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 8adh_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 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 T N -1.987 112.551 114.554 -0.027 0.000 3.080 2 T HA 0.568 4.954 4.350 0.059 0.000 0.280 2 T C 1.907 176.582 174.700 -0.042 0.000 0.926 2 T CA 1.110 63.179 62.100 -0.052 0.000 0.883 2 T CB 0.080 68.896 68.868 -0.088 0.000 1.194 2 T HN 0.907 nan 8.240 nan 0.000 0.541 3 A N 1.681 124.488 122.820 -0.022 0.000 2.001 3 A HA 0.132 4.487 4.320 0.059 0.000 0.224 3 A C 2.093 179.664 177.584 -0.022 0.000 1.203 3 A CA 1.978 54.007 52.037 -0.015 0.000 0.667 3 A CB -1.235 17.759 19.000 -0.010 0.000 0.823 3 A HN 0.999 nan 8.150 nan 0.000 0.473 4 G N -1.557 107.227 108.800 -0.028 0.000 4.110 4 G HA2 0.445 4.441 3.960 0.059 0.000 0.292 4 G HA3 0.445 4.441 3.960 0.059 0.000 0.292 4 G C 0.047 174.927 174.900 -0.034 0.000 1.020 4 G CA 0.326 45.408 45.100 -0.029 0.000 0.808 4 G HN 0.609 nan 8.290 nan 0.000 0.474 5 K N -0.699 119.675 120.400 -0.043 0.000 2.533 5 K HA 0.561 4.917 4.320 0.059 0.000 0.284 5 K C -0.600 175.963 176.600 -0.062 0.000 1.025 5 K CA -0.793 55.467 56.287 -0.045 0.000 0.900 5 K CB 1.145 33.621 32.500 -0.039 0.000 1.519 5 K HN -0.156 nan 8.250 nan 0.000 0.432 6 V N 1.330 121.210 119.914 -0.056 0.000 3.083 6 V HA -0.037 4.119 4.120 0.059 0.000 0.303 6 V C 0.689 176.726 176.094 -0.095 0.000 1.151 6 V CA 0.601 62.862 62.300 -0.064 0.000 1.275 6 V CB -0.232 31.567 31.823 -0.040 0.000 0.950 6 V HN 0.511 nan 8.190 nan 0.000 0.506 7 I N 3.170 123.667 120.570 -0.122 0.000 2.892 7 I HA 0.538 4.744 4.170 0.059 0.000 0.306 7 I C -0.351 175.703 176.117 -0.105 0.000 1.078 7 I CA -0.979 60.204 61.300 -0.194 0.000 1.032 7 I CB 2.239 39.972 38.000 -0.446 0.000 1.229 7 I HN 0.512 nan 8.210 nan 0.000 0.435 8 K N 4.100 124.443 120.400 -0.096 0.000 2.502 8 K HA 0.608 4.964 4.320 0.059 0.000 0.254 8 K C -1.203 175.404 176.600 0.012 0.000 0.947 8 K CA -0.495 55.786 56.287 -0.011 0.000 0.834 8 K CB 2.180 34.682 32.500 0.004 0.000 1.112 8 K HN 0.851 nan 8.250 nan 0.000 0.427 9 C N -0.316 119.032 119.300 0.079 0.000 3.336 9 C HA 0.562 5.057 4.460 0.059 0.000 0.339 9 C C -1.182 173.912 174.990 0.174 0.000 1.468 9 C CA -1.253 57.855 59.018 0.150 0.000 1.287 9 C CB 1.188 29.077 27.740 0.248 0.000 1.682 9 C HN 0.707 nan 8.230 nan 0.000 0.451 10 K N 0.878 121.408 120.400 0.217 0.000 2.138 10 K HA 0.776 5.132 4.320 0.059 0.000 0.263 10 K C -0.397 176.397 176.600 0.322 0.000 0.965 10 K CA 0.047 56.486 56.287 0.253 0.000 0.868 10 K CB 1.982 34.655 32.500 0.289 0.000 1.083 10 K HN 1.046 nan 8.250 nan 0.000 0.443 11 A N 1.090 124.087 122.820 0.296 0.000 2.498 11 A HA 0.713 5.068 4.320 0.059 0.000 0.298 11 A C -1.385 176.337 177.584 0.231 0.000 1.075 11 A CA -0.832 51.381 52.037 0.293 0.000 0.714 11 A CB 1.714 20.742 19.000 0.046 0.000 1.299 11 A HN 0.689 nan 8.150 nan 0.000 0.407 12 A N 1.274 124.228 122.820 0.223 0.000 2.391 12 A HA 0.571 4.927 4.320 0.059 0.000 0.316 12 A C -0.307 177.324 177.584 0.078 0.000 1.381 12 A CA -0.257 51.817 52.037 0.062 0.000 0.998 12 A CB -0.424 18.477 19.000 -0.165 0.000 1.147 12 A HN 1.045 nan 8.150 nan 0.000 0.545 13 V N 3.968 123.867 119.914 -0.024 0.000 2.509 13 V HA 0.281 4.437 4.120 0.059 0.000 0.284 13 V C 0.197 176.151 176.094 -0.233 0.000 1.047 13 V CA -0.508 61.631 62.300 -0.269 0.000 0.952 13 V CB 1.578 33.014 31.823 -0.645 0.000 0.988 13 V HN 0.765 nan 8.190 nan 0.000 0.469 14 L N 4.391 125.450 121.223 -0.274 0.000 2.301 14 L HA 0.305 4.681 4.340 0.059 0.000 0.278 14 L C -0.005 176.723 176.870 -0.236 0.000 1.022 14 L CA -0.158 54.530 54.840 -0.254 0.000 0.854 14 L CB 1.272 43.176 42.059 -0.258 0.000 1.226 14 L HN 0.854 nan 8.230 nan 0.000 0.429 15 W N 2.398 123.659 121.300 -0.065 0.000 2.481 15 W HA 0.060 4.719 4.660 -0.003 0.000 0.293 15 W C 0.911 177.407 176.519 -0.038 0.000 1.201 15 W CA -0.011 57.313 57.345 -0.034 0.000 1.328 15 W CB 0.528 29.969 29.460 -0.032 0.000 1.112 15 W HN 0.446 nan 8.180 nan 0.000 0.546 16 E N -0.573 119.719 120.200 0.154 0.000 2.369 16 E HA 0.181 4.567 4.350 0.059 0.000 0.270 16 E C -0.895 175.687 176.600 -0.031 0.000 0.909 16 E CA -0.682 55.752 56.400 0.057 0.000 0.775 16 E CB 1.633 31.362 29.700 0.049 0.000 1.270 16 E HN -0.132 nan 8.360 nan 0.000 0.445 17 E N 1.909 122.089 120.200 -0.033 0.000 2.366 17 E HA 0.123 4.509 4.350 0.059 0.000 0.266 17 E C -0.616 175.940 176.600 -0.073 0.000 1.051 17 E CA -0.178 56.185 56.400 -0.061 0.000 0.884 17 E CB 0.593 30.274 29.700 -0.031 0.000 1.006 17 E HN 0.407 nan 8.360 nan 0.000 0.417 18 K N -0.110 120.230 120.400 -0.100 0.000 3.069 18 K HA -0.229 4.126 4.320 0.059 0.000 0.267 18 K C -0.546 175.987 176.600 -0.111 0.000 1.082 18 K CA 0.711 56.941 56.287 -0.095 0.000 0.782 18 K CB -1.223 31.247 32.500 -0.050 0.000 1.230 18 K HN 0.213 nan 8.250 nan 0.000 0.488 19 K N 0.384 120.688 120.400 -0.160 0.000 2.316 19 K HA 0.442 4.798 4.320 0.059 0.000 0.251 19 K C -2.542 173.890 176.600 -0.279 0.000 0.934 19 K CA -2.277 53.917 56.287 -0.155 0.000 0.802 19 K CB 1.420 33.864 32.500 -0.094 0.000 1.171 19 K HN -0.244 nan 8.250 nan 0.000 0.426 20 P HA 0.113 nan 4.420 nan 0.000 0.271 20 P C -0.660 176.450 177.300 -0.317 0.000 1.244 20 P CA -0.189 62.750 63.100 -0.268 0.000 0.793 20 P CB 0.323 31.956 31.700 -0.113 0.000 0.984 21 F N -0.705 119.125 119.950 -0.200 0.000 2.418 21 F HA 0.249 4.803 4.527 0.045 0.000 0.341 21 F C 1.418 177.154 175.800 -0.107 0.000 1.120 21 F CA 0.389 58.277 58.000 -0.186 0.000 1.232 21 F CB 0.392 39.232 39.000 -0.267 0.000 1.175 21 F HN 0.065 nan 8.300 nan 0.000 0.569 22 S N 3.740 119.522 115.700 0.137 0.000 2.448 22 S HA 0.447 4.952 4.470 0.059 0.000 0.320 22 S C -0.358 174.299 174.600 0.096 0.000 1.071 22 S CA -0.771 57.514 58.200 0.140 0.000 1.113 22 S CB -0.127 63.261 63.200 0.314 0.000 0.972 22 S HN 0.326 nan 8.310 nan 0.000 0.465 23 I N 5.286 125.875 120.570 0.031 0.000 2.581 23 I HA 0.225 4.431 4.170 0.059 0.000 0.285 23 I C 0.637 176.804 176.117 0.084 0.000 1.129 23 I CA 0.445 61.748 61.300 0.004 0.000 1.397 23 I CB -0.178 37.779 38.000 -0.073 0.000 1.399 23 I HN 0.585 nan 8.210 nan 0.000 0.537 24 E N 5.214 125.483 120.200 0.115 0.000 2.410 24 E HA 0.461 4.847 4.350 0.059 0.000 0.269 24 E C -0.957 175.724 176.600 0.136 0.000 0.937 24 E CA -0.833 55.655 56.400 0.146 0.000 0.793 24 E CB 1.957 31.771 29.700 0.191 0.000 1.314 24 E HN 0.411 nan 8.360 nan 0.000 0.447 25 E N 0.906 121.186 120.200 0.134 0.000 2.133 25 E HA 0.417 4.802 4.350 0.059 0.000 0.274 25 E C -0.871 175.803 176.600 0.124 0.000 0.930 25 E CA -0.619 55.854 56.400 0.121 0.000 0.770 25 E CB 1.512 31.271 29.700 0.099 0.000 1.104 25 E HN 0.294 nan 8.360 nan 0.000 0.403 26 V N 0.518 120.506 119.914 0.123 0.000 3.040 26 V HA 0.592 4.748 4.120 0.059 0.000 0.312 26 V C -0.759 175.415 176.094 0.133 0.000 1.115 26 V CA -0.862 61.518 62.300 0.133 0.000 0.998 26 V CB 2.098 33.998 31.823 0.129 0.000 1.042 26 V HN 0.600 nan 8.190 nan 0.000 0.433 27 E N 1.499 121.776 120.200 0.129 0.000 2.179 27 E HA 0.661 5.046 4.350 0.059 0.000 0.275 27 E C -1.286 175.373 176.600 0.098 0.000 0.945 27 E CA -0.763 55.687 56.400 0.083 0.000 0.792 27 E CB 2.258 31.988 29.700 0.049 0.000 1.125 27 E HN 0.693 nan 8.360 nan 0.000 0.397 28 V N 3.204 123.138 119.914 0.033 0.000 2.275 28 V HA 0.355 4.511 4.120 0.059 0.000 0.272 28 V C 0.334 176.368 176.094 -0.100 0.000 1.028 28 V CA -0.796 61.472 62.300 -0.054 0.000 0.810 28 V CB 0.687 32.512 31.823 0.004 0.000 1.043 28 V HN 0.817 nan 8.190 nan 0.000 0.453 29 A N 8.315 131.067 122.820 -0.113 0.000 2.536 29 A HA 0.445 4.800 4.320 0.059 0.000 0.234 29 A C -1.917 175.614 177.584 -0.088 0.000 1.076 29 A CA -0.520 51.465 52.037 -0.086 0.000 0.769 29 A CB -0.259 18.697 19.000 -0.073 0.000 1.020 29 A HN 0.621 nan 8.150 nan 0.000 0.508 30 P HA 0.232 nan 4.420 nan 0.000 0.275 30 P C -2.700 174.567 177.300 -0.054 0.000 1.228 30 P CA -1.432 61.635 63.100 -0.055 0.000 0.786 30 P CB -0.205 31.467 31.700 -0.047 0.000 0.927 31 P HA 0.091 nan 4.420 nan 0.000 0.267 31 P C 0.039 177.308 177.300 -0.051 0.000 1.209 31 P CA 0.383 63.455 63.100 -0.046 0.000 0.763 31 P CB 0.643 32.322 31.700 -0.035 0.000 0.816 32 K N 2.007 122.375 120.400 -0.053 0.000 2.525 32 K HA 0.448 4.804 4.320 0.059 0.000 0.262 32 K C 0.701 177.252 176.600 -0.080 0.000 1.049 32 K CA -0.693 55.560 56.287 -0.057 0.000 0.961 32 K CB 0.087 32.560 32.500 -0.045 0.000 1.258 32 K HN 0.469 nan 8.250 nan 0.000 0.501 33 A N 1.311 124.067 122.820 -0.106 0.000 2.511 33 A HA 0.008 4.364 4.320 0.059 0.000 0.242 33 A C -0.171 177.306 177.584 -0.178 0.000 1.069 33 A CA 0.164 52.059 52.037 -0.236 0.000 0.763 33 A CB -0.443 18.394 19.000 -0.271 0.000 1.001 33 A HN 0.869 nan 8.150 nan 0.000 0.498 34 H N -0.404 118.651 119.070 -0.025 0.000 2.958 34 H HA -0.130 4.461 4.556 0.059 0.000 0.274 34 H C 0.025 175.333 175.328 -0.032 0.000 1.184 34 H CA 1.586 57.618 56.048 -0.027 0.000 1.143 34 H CB -1.614 28.131 29.762 -0.029 0.000 1.297 34 H HN 0.891 nan 8.280 nan 0.000 0.356 35 E N -0.191 120.022 120.200 0.022 0.000 2.249 35 E HA 0.710 5.095 4.350 0.059 0.000 0.263 35 E C -0.169 176.428 176.600 -0.004 0.000 0.950 35 E CA -1.016 55.385 56.400 0.001 0.000 0.827 35 E CB 2.813 32.499 29.700 -0.024 0.000 1.220 35 E HN -0.040 nan 8.360 nan 0.000 0.411 36 V N 1.440 121.353 119.914 -0.002 0.000 2.760 36 V HA 0.378 4.533 4.120 0.059 0.000 0.309 36 V C -0.657 175.441 176.094 0.005 0.000 1.077 36 V CA -0.813 61.488 62.300 0.001 0.000 0.910 36 V CB 2.087 33.913 31.823 0.005 0.000 1.008 36 V HN 0.540 nan 8.190 nan 0.000 0.424 37 R N 4.032 124.540 120.500 0.014 0.000 2.393 37 R HA 0.778 5.153 4.340 0.059 0.000 0.310 37 R C -1.553 174.770 176.300 0.038 0.000 0.968 37 R CA -0.477 55.648 56.100 0.042 0.000 0.867 37 R CB 1.285 31.623 30.300 0.062 0.000 1.124 37 R HN 0.720 nan 8.270 nan 0.000 0.450 38 I N 3.145 123.722 120.570 0.012 0.000 2.569 38 I HA 0.322 4.527 4.170 0.059 0.000 0.296 38 I C -0.303 175.663 176.117 -0.253 0.000 1.028 38 I CA -0.856 60.395 61.300 -0.082 0.000 1.082 38 I CB 2.208 40.156 38.000 -0.086 0.000 1.264 38 I HN 0.392 nan 8.210 nan 0.000 0.429 39 K N 6.778 126.949 120.400 -0.382 0.000 2.281 39 K HA 0.412 4.768 4.320 0.059 0.000 0.272 39 K C -0.634 175.638 176.600 -0.546 0.000 1.048 39 K CA -0.693 55.146 56.287 -0.747 0.000 0.898 39 K CB 0.772 32.887 32.500 -0.641 0.000 1.128 39 K HN 0.527 nan 8.250 nan 0.000 0.460 40 M N 3.898 123.071 119.600 -0.711 0.000 2.248 40 M HA -0.006 4.510 4.480 0.059 0.000 0.345 40 M C 0.824 176.753 176.300 -0.619 0.000 1.243 40 M CA 0.204 55.037 55.300 -0.778 0.000 1.090 40 M CB 1.051 32.764 32.600 -1.479 0.000 1.683 40 M HN 0.428 nan 8.290 nan 0.000 0.450 41 V N 1.482 121.214 119.914 -0.303 0.000 3.455 41 V HA 0.426 4.582 4.120 0.059 0.000 0.250 41 V C 0.383 176.556 176.094 0.132 0.000 1.230 41 V CA 0.763 63.022 62.300 -0.069 0.000 1.105 41 V CB 0.722 32.511 31.823 -0.057 0.000 0.850 41 V HN 0.964 nan 8.190 nan 0.000 0.461 42 A N -1.115 121.786 122.820 0.134 0.000 2.590 42 A HA 0.649 5.005 4.320 0.059 0.000 0.296 42 A C -0.764 176.954 177.584 0.224 0.000 1.050 42 A CA 0.007 52.200 52.037 0.259 0.000 0.697 42 A CB 1.604 20.683 19.000 0.131 0.000 1.277 42 A HN -0.050 nan 8.150 nan 0.000 0.411 43 T N 0.383 115.123 114.554 0.310 0.000 2.971 43 T HA 0.645 5.031 4.350 0.059 0.000 0.304 43 T C 0.215 175.040 174.700 0.207 0.000 1.038 43 T CA 0.403 62.671 62.100 0.280 0.000 1.007 43 T CB 1.128 70.292 68.868 0.493 0.000 1.055 43 T HN 1.838 nan 8.240 nan 0.000 0.451 44 G N 3.065 111.944 108.800 0.130 0.000 2.476 44 G HA2 0.633 4.628 3.960 0.059 0.000 0.286 44 G HA3 0.633 4.628 3.960 0.059 0.000 0.286 44 G C -0.396 174.565 174.900 0.102 0.000 1.177 44 G CA -0.668 44.475 45.100 0.072 0.000 0.870 44 G HN 0.823 nan 8.290 nan 0.000 0.528 45 I N 0.812 121.388 120.570 0.010 0.000 2.307 45 I HA 0.225 4.431 4.170 0.059 0.000 0.289 45 I C 0.003 176.036 176.117 -0.140 0.000 1.021 45 I CA -0.423 60.828 61.300 -0.083 0.000 1.224 45 I CB 1.098 38.859 38.000 -0.397 0.000 1.376 45 I HN 0.349 nan 8.210 nan 0.000 0.470 46 C N 6.449 125.691 119.300 -0.096 0.000 2.411 46 C HA 0.380 4.876 4.460 0.059 0.000 0.330 46 C C 1.985 176.952 174.990 -0.038 0.000 1.224 46 C CA -0.630 58.357 59.018 -0.052 0.000 1.770 46 C CB 1.530 29.257 27.740 -0.023 0.000 2.297 46 C HN 1.000 nan 8.230 nan 0.000 0.507 47 R N 2.470 122.939 120.500 -0.053 0.000 2.134 47 R HA -0.133 4.242 4.340 0.059 0.000 0.248 47 R C 2.039 178.185 176.300 -0.258 0.000 1.143 47 R CA 2.835 58.856 56.100 -0.132 0.000 0.957 47 R CB -0.497 29.769 30.300 -0.057 0.000 0.867 47 R HN 0.851 nan 8.270 nan 0.000 0.441 48 S N 0.474 116.149 115.700 -0.041 0.000 2.442 48 S HA -0.105 4.401 4.470 0.059 0.000 0.236 48 S C 1.046 175.742 174.600 0.160 0.000 1.007 48 S CA 1.257 59.514 58.200 0.095 0.000 0.965 48 S CB -0.212 63.104 63.200 0.194 0.000 0.773 48 S HN 0.450 nan 8.310 nan 0.000 0.504 49 D N 1.206 121.732 120.400 0.211 0.000 2.194 49 D HA -0.065 4.610 4.640 0.059 0.000 0.204 49 D C 1.540 178.031 176.300 0.318 0.000 0.964 49 D CA 0.842 54.981 54.000 0.232 0.000 0.846 49 D CB -0.293 40.741 40.800 0.389 0.000 0.962 49 D HN 0.337 nan 8.370 nan 0.000 0.490 50 D N 0.105 120.705 120.400 0.334 0.000 2.178 50 D HA -0.123 4.553 4.640 0.059 0.000 0.202 50 D C 1.759 178.125 176.300 0.110 0.000 0.974 50 D CA 0.992 55.179 54.000 0.312 0.000 0.841 50 D CB 0.032 41.009 40.800 0.294 0.000 0.953 50 D HN 0.334 nan 8.370 nan 0.000 0.478 51 H N -1.115 118.043 119.070 0.146 0.000 2.353 51 H HA -0.064 4.527 4.556 0.060 0.000 0.300 51 H C 2.240 177.600 175.328 0.053 0.000 1.090 51 H CA 1.114 57.217 56.048 0.090 0.000 1.327 51 H CB 0.074 29.890 29.762 0.090 0.000 1.383 51 H HN 0.004 nan 8.280 nan 0.000 0.508 52 V N 0.559 120.555 119.914 0.136 0.000 2.324 52 V HA -0.276 3.879 4.120 0.059 0.000 0.250 52 V C 2.370 178.449 176.094 -0.026 0.000 1.060 52 V CA 1.729 64.037 62.300 0.013 0.000 1.042 52 V CB -0.502 31.211 31.823 -0.184 0.000 0.650 52 V HN 0.294 nan 8.190 nan 0.000 0.450 53 V N 0.175 120.063 119.914 -0.042 0.000 2.343 53 V HA -0.211 3.945 4.120 0.059 0.000 0.247 53 V C 2.414 178.474 176.094 -0.057 0.000 1.051 53 V CA 2.259 64.483 62.300 -0.126 0.000 1.036 53 V CB -0.794 30.899 31.823 -0.216 0.000 0.654 53 V HN 0.623 nan 8.190 nan 0.000 0.451 54 S N -0.161 115.552 115.700 0.022 0.000 2.428 54 S HA 0.164 4.670 4.470 0.059 0.000 0.230 54 S C 1.753 176.369 174.600 0.027 0.000 1.014 54 S CA 1.014 59.234 58.200 0.034 0.000 0.957 54 S CB 0.187 63.437 63.200 0.083 0.000 0.784 54 S HN 1.002 nan 8.310 nan 0.000 0.499 55 G N 0.314 109.134 108.800 0.034 0.000 2.179 55 G HA2 -0.259 3.737 3.960 0.059 0.000 0.220 55 G HA3 -0.259 3.737 3.960 0.059 0.000 0.220 55 G C 0.799 175.721 174.900 0.036 0.000 0.990 55 G CA 0.528 45.643 45.100 0.026 0.000 0.646 55 G HN 0.395 nan 8.290 nan 0.000 0.517 56 T N -0.224 114.363 114.554 0.055 0.000 2.737 56 T HA 0.129 4.515 4.350 0.059 0.000 0.265 56 T C 1.187 175.901 174.700 0.024 0.000 1.038 56 T CA 1.284 63.402 62.100 0.030 0.000 1.144 56 T CB -0.023 68.867 68.868 0.037 0.000 0.866 56 T HN 0.398 nan 8.240 nan 0.000 0.434 57 L N 2.773 124.045 121.223 0.081 0.000 2.264 57 L HA 0.463 4.839 4.340 0.059 0.000 0.287 57 L C -1.170 175.760 176.870 0.101 0.000 1.039 57 L CA -0.612 54.289 54.840 0.103 0.000 0.829 57 L CB 0.869 43.040 42.059 0.187 0.000 1.211 57 L HN -0.104 nan 8.230 nan 0.000 0.427 58 V N 4.547 124.504 119.914 0.070 0.000 2.389 58 V HA 0.343 4.498 4.120 0.059 0.000 0.264 58 V C 0.360 176.493 176.094 0.064 0.000 1.049 58 V CA 0.047 62.380 62.300 0.055 0.000 0.932 58 V CB 0.977 32.818 31.823 0.030 0.000 1.011 58 V HN 0.815 nan 8.190 nan 0.000 0.475 59 T N 6.340 120.934 114.554 0.067 0.000 2.933 59 T HA 0.510 4.896 4.350 0.059 0.000 0.305 59 T C -2.878 171.819 174.700 -0.004 0.000 1.092 59 T CA -1.424 60.713 62.100 0.063 0.000 1.008 59 T CB 2.074 71.065 68.868 0.205 0.000 1.102 59 T HN 0.413 nan 8.240 nan 0.000 0.469 60 P HA 0.211 nan 4.420 nan 0.000 0.261 60 P C -0.895 176.351 177.300 -0.090 0.000 1.183 60 P CA 0.079 63.018 63.100 -0.269 0.000 0.761 60 P CB 0.204 31.412 31.700 -0.820 0.000 0.785 61 L N 5.496 126.758 121.223 0.064 0.000 2.334 61 L HA 0.533 4.908 4.340 0.059 0.000 0.273 61 L C -1.807 175.206 176.870 0.239 0.000 1.013 61 L CA -2.214 52.707 54.840 0.135 0.000 0.816 61 L CB 1.705 43.807 42.059 0.072 0.000 1.278 61 L HN 0.257 nan 8.230 nan 0.000 0.431 62 P HA 0.296 nan 4.420 nan 0.000 0.276 62 P C -0.951 176.359 177.300 0.017 0.000 1.244 62 P CA -0.238 62.864 63.100 0.004 0.000 0.801 62 P CB 2.531 34.120 31.700 -0.185 0.000 1.006 63 V N 1.861 121.727 119.914 -0.080 0.000 3.181 63 V HA 0.471 4.626 4.120 0.059 0.000 0.308 63 V C -1.004 174.996 176.094 -0.156 0.000 1.214 63 V CA -1.131 61.143 62.300 -0.044 0.000 1.053 63 V CB 2.346 34.194 31.823 0.042 0.000 1.069 63 V HN 0.351 nan 8.190 nan 0.000 0.441 64 I N 3.982 124.449 120.570 -0.171 0.000 2.390 64 I HA 0.582 4.788 4.170 0.059 0.000 0.283 64 I C 0.661 176.714 176.117 -0.107 0.000 1.016 64 I CA -0.332 60.841 61.300 -0.212 0.000 1.151 64 I CB 1.285 38.974 38.000 -0.518 0.000 1.293 64 I HN 0.791 nan 8.210 nan 0.000 0.458 65 A N 4.876 127.605 122.820 -0.151 0.000 2.311 65 A HA 0.811 5.167 4.320 0.059 0.000 0.272 65 A C 0.719 177.922 177.584 -0.634 0.000 1.438 65 A CA 0.405 52.177 52.037 -0.442 0.000 0.819 65 A CB -0.325 18.410 19.000 -0.442 0.000 1.336 65 A HN 1.067 nan 8.150 nan 0.000 0.528 66 G N -2.508 105.704 108.800 -0.981 0.000 2.721 66 G HA2 0.198 4.194 3.960 0.059 0.000 0.686 66 G HA3 0.198 4.194 3.960 0.059 0.000 0.686 66 G C -0.169 174.649 174.900 -0.137 0.000 1.236 66 G CA 0.536 44.963 45.100 -1.122 0.000 0.786 66 G HN 2.369 nan 8.290 nan 0.000 0.616 67 H N -0.778 118.234 119.070 -0.097 0.000 3.780 67 H HA 0.235 4.826 4.556 0.058 0.000 0.266 67 H C 0.180 175.541 175.328 0.054 0.000 1.144 67 H CA 0.459 56.516 56.048 0.014 0.000 1.176 67 H CB 0.471 30.219 29.762 -0.024 0.000 1.690 67 H HN 0.632 nan 8.280 nan 0.000 0.835 68 E N 1.764 121.797 120.200 -0.280 0.000 2.173 68 E HA 0.632 5.018 4.350 0.059 0.000 0.249 68 E C -1.034 175.573 176.600 0.011 0.000 0.923 68 E CA -0.437 55.920 56.400 -0.071 0.000 0.754 68 E CB 0.713 30.346 29.700 -0.111 0.000 1.177 68 E HN 0.504 nan 8.360 nan 0.000 0.430 69 A N 2.531 125.375 122.820 0.041 0.000 2.581 69 A HA 0.880 5.236 4.320 0.059 0.000 0.290 69 A C -1.644 175.946 177.584 0.010 0.000 1.119 69 A CA -0.236 51.822 52.037 0.036 0.000 0.670 69 A CB 1.492 20.509 19.000 0.028 0.000 1.280 69 A HN 0.549 nan 8.150 nan 0.000 0.425 70 A N -0.950 121.861 122.820 -0.015 0.000 2.498 70 A HA 0.982 5.338 4.320 0.059 0.000 0.298 70 A C -0.006 177.528 177.584 -0.083 0.000 1.075 70 A CA 0.031 52.045 52.037 -0.039 0.000 0.714 70 A CB 1.564 20.543 19.000 -0.035 0.000 1.299 70 A HN 2.519 nan 8.150 nan 0.000 0.407 71 G N -0.554 108.190 108.800 -0.093 0.000 2.706 71 G HA2 0.601 4.597 3.960 0.059 0.000 0.307 71 G HA3 0.601 4.597 3.960 0.059 0.000 0.307 71 G C -1.991 172.848 174.900 -0.102 0.000 1.307 71 G CA -0.452 44.567 45.100 -0.135 0.000 0.790 71 G HN 0.686 nan 8.290 nan 0.000 0.503 72 I N 0.154 120.650 120.570 -0.124 0.000 2.498 72 I HA 0.413 4.618 4.170 0.059 0.000 0.290 72 I C 0.092 176.163 176.117 -0.077 0.000 1.032 72 I CA -0.639 60.611 61.300 -0.084 0.000 1.073 72 I CB 2.251 40.207 38.000 -0.073 0.000 1.251 72 I HN 0.259 nan 8.210 nan 0.000 0.426 73 V N 6.068 125.956 119.914 -0.044 0.000 2.585 73 V HA 0.082 4.238 4.120 0.059 0.000 0.296 73 V C 0.993 177.085 176.094 -0.004 0.000 1.035 73 V CA 0.092 62.377 62.300 -0.024 0.000 1.084 73 V CB 0.898 32.713 31.823 -0.013 0.000 0.953 73 V HN 0.942 nan 8.190 nan 0.000 0.483 74 E N 4.012 124.226 120.200 0.023 0.000 2.110 74 E HA 0.105 4.491 4.350 0.059 0.000 0.193 74 E C 0.730 177.356 176.600 0.042 0.000 0.950 74 E CA 0.767 57.205 56.400 0.064 0.000 0.840 74 E CB 0.220 30.020 29.700 0.166 0.000 0.809 74 E HN 0.733 nan 8.360 nan 0.000 0.465 75 S N 0.167 115.888 115.700 0.034 0.000 2.579 75 S HA 0.648 5.154 4.470 0.059 0.000 0.272 75 S C -0.462 174.140 174.600 0.003 0.000 1.141 75 S CA -0.658 57.550 58.200 0.012 0.000 0.843 75 S CB 1.035 64.238 63.200 0.005 0.000 1.122 75 S HN 0.627 nan 8.310 nan 0.000 0.468 76 I N -0.511 120.055 120.570 -0.008 0.000 2.608 76 I HA 0.881 5.087 4.170 0.059 0.000 0.295 76 I C 0.301 176.398 176.117 -0.032 0.000 1.049 76 I CA -0.982 60.309 61.300 -0.015 0.000 1.063 76 I CB 1.547 39.541 38.000 -0.009 0.000 1.248 76 I HN 0.856 nan 8.210 nan 0.000 0.424 77 G N 4.119 112.890 108.800 -0.048 0.000 2.508 77 G HA2 0.319 4.314 3.960 0.059 0.000 0.278 77 G HA3 0.319 4.314 3.960 0.059 0.000 0.278 77 G C -0.373 174.459 174.900 -0.113 0.000 1.389 77 G CA -0.671 44.383 45.100 -0.077 0.000 1.050 77 G HN 0.832 nan 8.290 nan 0.000 0.522 78 E N -0.879 119.229 120.200 -0.152 0.000 2.404 78 E HA 0.353 4.738 4.350 0.059 0.000 0.261 78 E C 1.199 177.592 176.600 -0.345 0.000 1.074 78 E CA 0.535 56.823 56.400 -0.186 0.000 0.917 78 E CB 0.415 30.011 29.700 -0.172 0.000 0.965 78 E HN 0.915 nan 8.360 nan 0.000 0.433 79 G N 0.860 109.515 108.800 -0.242 0.000 2.196 79 G HA2 -0.317 3.679 3.960 0.059 0.000 0.268 79 G HA3 -0.317 3.679 3.960 0.059 0.000 0.268 79 G C 0.378 175.279 174.900 0.001 0.000 0.975 79 G CA 0.353 45.342 45.100 -0.185 0.000 0.648 79 G HN 0.367 nan 8.290 nan 0.000 0.538 80 V N 1.297 121.199 119.914 -0.020 0.000 2.637 80 V HA 0.483 4.639 4.120 0.059 0.000 0.296 80 V C 1.529 177.650 176.094 0.046 0.000 1.046 80 V CA 1.324 63.662 62.300 0.064 0.000 1.066 80 V CB 1.311 33.150 31.823 0.026 0.000 0.968 80 V HN 0.775 nan 8.190 nan 0.000 0.483 81 T N -1.728 112.859 114.554 0.055 0.000 2.993 81 T HA -0.033 4.353 4.350 0.059 0.000 0.260 81 T C 1.416 176.129 174.700 0.022 0.000 0.939 81 T CA 0.505 62.625 62.100 0.033 0.000 0.886 81 T CB 0.159 69.049 68.868 0.037 0.000 1.209 81 T HN 0.694 nan 8.240 nan 0.000 0.518 82 T N 1.179 115.747 114.554 0.023 0.000 3.035 82 T HA 0.336 4.722 4.350 0.059 0.000 0.259 82 T C 0.774 175.480 174.700 0.010 0.000 1.078 82 T CA 0.620 62.729 62.100 0.014 0.000 1.132 82 T CB -0.524 68.351 68.868 0.012 0.000 0.900 82 T HN 0.610 nan 8.240 nan 0.000 0.480 83 V N -1.943 117.977 119.914 0.010 0.000 3.074 83 V HA 0.805 4.960 4.120 0.059 0.000 0.314 83 V C -0.956 175.140 176.094 0.003 0.000 1.117 83 V CA -1.622 60.681 62.300 0.004 0.000 1.014 83 V CB 2.162 33.986 31.823 0.002 0.000 1.057 83 V HN 0.186 nan 8.190 nan 0.000 0.438 84 R N 1.151 121.651 120.500 0.000 0.000 2.725 84 R HA 0.541 4.917 4.340 0.059 0.000 0.277 84 R C -3.016 173.283 176.300 -0.002 0.000 0.987 84 R CA -2.002 54.097 56.100 -0.001 0.000 0.901 84 R CB 2.669 32.969 30.300 -0.000 0.000 1.207 84 R HN 0.535 nan 8.270 nan 0.000 0.463 85 P HA -0.070 nan 4.420 nan 0.000 0.263 85 P C 0.660 177.959 177.300 -0.001 0.000 1.175 85 P CA 1.320 64.421 63.100 0.001 0.000 0.761 85 P CB 0.486 32.188 31.700 0.004 0.000 0.794 86 G N 1.747 110.545 108.800 -0.004 0.000 2.241 86 G HA2 -0.199 3.797 3.960 0.059 0.000 0.244 86 G HA3 -0.199 3.797 3.960 0.059 0.000 0.244 86 G C 0.033 174.926 174.900 -0.011 0.000 0.998 86 G CA -0.235 44.861 45.100 -0.007 0.000 0.621 86 G HN 0.514 nan 8.290 nan 0.000 0.519 87 D N 1.954 122.347 120.400 -0.011 0.000 2.414 87 D HA 0.384 5.060 4.640 0.059 0.000 0.242 87 D C 0.834 177.123 176.300 -0.019 0.000 1.129 87 D CA 0.196 54.189 54.000 -0.012 0.000 0.885 87 D CB 0.713 41.508 40.800 -0.008 0.000 1.198 87 D HN 0.231 nan 8.370 nan 0.000 0.437 88 K N 0.911 121.300 120.400 -0.018 0.000 2.237 88 K HA 0.406 4.761 4.320 0.059 0.000 0.270 88 K C 0.167 176.754 176.600 -0.022 0.000 1.015 88 K CA -0.487 55.785 56.287 -0.024 0.000 0.949 88 K CB 1.185 33.674 32.500 -0.019 0.000 0.976 88 K HN 0.343 nan 8.250 nan 0.000 0.472 89 V N -1.492 118.405 119.914 -0.030 0.000 3.226 89 V HA 0.631 4.786 4.120 0.059 0.000 0.304 89 V C -0.923 175.155 176.094 -0.026 0.000 1.336 89 V CA -1.173 61.113 62.300 -0.024 0.000 1.066 89 V CB 2.177 33.985 31.823 -0.025 0.000 1.087 89 V HN 0.648 nan 8.190 nan 0.000 0.451 90 I N 1.577 122.138 120.570 -0.015 0.000 2.534 90 I HA 0.479 4.685 4.170 0.059 0.000 0.286 90 I C -2.933 173.182 176.117 -0.003 0.000 1.094 90 I CA -1.687 59.611 61.300 -0.003 0.000 1.055 90 I CB 2.796 40.804 38.000 0.014 0.000 1.225 90 I HN 0.499 nan 8.210 nan 0.000 0.435 91 P HA 0.267 nan 4.420 nan 0.000 0.276 91 P C -0.862 176.438 177.300 -0.001 0.000 1.230 91 P CA -0.192 62.912 63.100 0.007 0.000 0.776 91 P CB 0.779 32.495 31.700 0.027 0.000 0.888 92 L N 4.761 125.956 121.223 -0.045 0.000 2.259 92 L HA 0.324 4.700 4.340 0.059 0.000 0.288 92 L C 1.675 178.465 176.870 -0.134 0.000 1.051 92 L CA -0.688 54.062 54.840 -0.150 0.000 0.824 92 L CB 0.172 42.127 42.059 -0.173 0.000 1.206 92 L HN 0.406 nan 8.230 nan 0.000 0.429 93 F N 0.761 120.582 119.950 -0.215 0.000 2.269 93 F HA -0.051 4.512 4.527 0.061 0.000 0.301 93 F C 1.162 176.841 175.800 -0.202 0.000 1.082 93 F CA 0.333 58.216 58.000 -0.195 0.000 1.360 93 F CB -0.168 38.727 39.000 -0.176 0.000 1.041 93 F HN 0.422 nan 8.300 nan 0.000 0.512 94 T N 2.374 116.541 114.554 -0.645 0.000 2.864 94 T HA 0.501 4.887 4.350 0.059 0.000 0.310 94 T C -2.690 171.832 174.700 -0.297 0.000 1.040 94 T CA -2.653 59.183 62.100 -0.440 0.000 0.977 94 T CB 1.133 69.752 68.868 -0.415 0.000 0.976 94 T HN -0.139 nan 8.240 nan 0.000 0.459 95 P HA 0.178 nan 4.420 nan 0.000 0.274 95 P C -0.364 176.878 177.300 -0.098 0.000 1.264 95 P CA -0.202 62.816 63.100 -0.137 0.000 0.795 95 P CB 0.381 32.004 31.700 -0.128 0.000 1.064 96 Q N -0.270 119.489 119.800 -0.069 0.000 3.230 96 Q HA 0.126 4.501 4.340 0.059 0.000 0.303 96 Q C 0.783 176.756 176.000 -0.045 0.000 0.884 96 Q CA -0.155 55.625 55.803 -0.038 0.000 0.859 96 Q CB 0.060 28.790 28.738 -0.014 0.000 1.432 96 Q HN 0.629 nan 8.270 nan 0.000 0.403 97 C N -1.758 117.508 119.300 -0.057 0.000 2.411 97 C HA 0.034 4.530 4.460 0.059 0.000 0.279 97 C C 1.654 176.615 174.990 -0.049 0.000 1.288 97 C CA 0.992 59.973 59.018 -0.062 0.000 1.764 97 C CB -1.037 26.662 27.740 -0.069 0.000 1.974 97 C HN 0.911 nan 8.230 nan 0.000 0.498 98 G N 0.474 109.255 108.800 -0.032 0.000 2.179 98 G HA2 -0.284 3.712 3.960 0.059 0.000 0.260 98 G HA3 -0.284 3.712 3.960 0.059 0.000 0.260 98 G C 0.578 175.468 174.900 -0.017 0.000 0.977 98 G CA 0.731 45.820 45.100 -0.018 0.000 0.641 98 G HN 0.698 nan 8.290 nan 0.000 0.533 99 K N -0.455 119.931 120.400 -0.024 0.000 2.533 99 K HA 0.315 4.670 4.320 0.059 0.000 0.202 99 K C 1.107 177.698 176.600 -0.017 0.000 1.096 99 K CA 0.212 56.487 56.287 -0.020 0.000 1.056 99 K CB 0.453 32.935 32.500 -0.030 0.000 0.890 99 K HN 0.620 nan 8.250 nan 0.000 0.552 100 C N -0.884 118.405 119.300 -0.017 0.000 2.345 100 C HA 0.422 4.918 4.460 0.059 0.000 0.369 100 C C 1.845 176.839 174.990 0.006 0.000 1.273 100 C CA -0.950 58.058 59.018 -0.016 0.000 2.310 100 C CB 1.294 29.014 27.740 -0.034 0.000 2.219 100 C HN 0.415 nan 8.230 nan 0.000 0.587 101 R N -0.072 120.433 120.500 0.008 0.000 2.133 101 R HA -0.107 4.269 4.340 0.059 0.000 0.247 101 R C 1.842 178.175 176.300 0.055 0.000 1.151 101 R CA 2.085 58.203 56.100 0.029 0.000 0.971 101 R CB -0.377 29.931 30.300 0.015 0.000 0.866 101 R HN 0.795 nan 8.270 nan 0.000 0.447 102 V N -1.076 118.857 119.914 0.033 0.000 2.488 102 V HA -0.225 3.931 4.120 0.059 0.000 0.246 102 V C 2.278 178.418 176.094 0.076 0.000 1.046 102 V CA 1.281 63.611 62.300 0.050 0.000 1.053 102 V CB -0.156 31.681 31.823 0.024 0.000 0.679 102 V HN 0.487 nan 8.190 nan 0.000 0.458 103 C N 0.473 119.800 119.300 0.045 0.000 2.440 103 C HA -0.082 4.414 4.460 0.059 0.000 0.278 103 C C 2.672 177.695 174.990 0.056 0.000 1.295 103 C CA 0.714 59.757 59.018 0.043 0.000 1.738 103 C CB -0.873 26.874 27.740 0.012 0.000 1.987 103 C HN 0.551 nan 8.230 nan 0.000 0.492 104 K N -0.239 120.195 120.400 0.056 0.000 2.228 104 K HA -0.050 4.305 4.320 0.059 0.000 0.202 104 K C 0.895 177.532 176.600 0.062 0.000 1.051 104 K CA 0.403 56.718 56.287 0.047 0.000 0.960 104 K CB -0.382 32.139 32.500 0.034 0.000 0.743 104 K HN 0.615 nan 8.250 nan 0.000 0.458 105 H N 3.619 122.697 119.070 0.014 0.000 2.886 105 H HA 0.024 4.616 4.556 0.059 0.000 0.329 105 H C -1.740 173.601 175.328 0.021 0.000 1.044 105 H CA -1.338 54.721 56.048 0.017 0.000 1.456 105 H CB 1.372 31.146 29.762 0.020 0.000 1.464 105 H HN -0.113 nan 8.280 nan 0.000 0.573 106 P HA -0.089 nan 4.420 nan 0.000 0.228 106 P C 0.680 177.997 177.300 0.027 0.000 1.151 106 P CA 0.994 64.024 63.100 -0.116 0.000 0.770 106 P CB 0.600 32.186 31.700 -0.189 0.000 0.786 107 E N -0.539 119.789 120.200 0.214 0.000 2.406 107 E HA 0.216 4.601 4.350 0.059 0.000 0.204 107 E C 1.226 177.955 176.600 0.214 0.000 0.820 107 E CA 0.164 56.707 56.400 0.239 0.000 1.136 107 E CB -0.541 29.348 29.700 0.314 0.000 1.129 107 E HN 0.029 nan 8.360 nan 0.000 0.530 108 G N 1.321 110.300 108.800 0.299 0.000 2.484 108 G HA2 0.060 4.056 3.960 0.059 0.000 0.235 108 G HA3 0.060 4.056 3.960 0.059 0.000 0.235 108 G C 0.510 175.484 174.900 0.123 0.000 1.282 108 G CA 0.522 45.683 45.100 0.102 0.000 0.857 108 G HN 0.360 nan 8.290 nan 0.000 0.571 109 N N 0.160 118.933 118.700 0.121 0.000 2.008 109 N HA -0.023 4.752 4.740 0.059 0.000 0.228 109 N C 0.023 175.643 175.510 0.183 0.000 1.375 109 N CA -0.402 52.733 53.050 0.142 0.000 0.856 109 N CB 0.196 38.772 38.487 0.148 0.000 1.096 109 N HN 0.319 nan 8.380 nan 0.000 0.489 110 F N 3.652 123.601 119.950 -0.000 0.000 2.661 110 F HA 0.345 4.907 4.527 0.059 0.000 0.356 110 F C 0.621 176.406 175.800 -0.026 0.000 1.244 110 F CA -1.381 56.608 58.000 -0.018 0.000 1.290 110 F CB -0.868 38.121 39.000 -0.018 0.000 1.677 110 F HN 0.123 nan 8.300 nan 0.000 0.649 111 C N 5.334 124.570 119.300 -0.107 0.000 2.378 111 C HA -0.102 4.394 4.460 0.059 0.000 0.395 111 C C 2.123 176.925 174.990 -0.314 0.000 1.476 111 C CA -0.150 58.769 59.018 -0.165 0.000 1.541 111 C CB -0.819 26.843 27.740 -0.130 0.000 2.524 111 C HN 0.869 nan 8.230 nan 0.000 0.595 112 L N 4.460 125.555 121.223 -0.212 0.000 2.353 112 L HA -0.047 4.329 4.340 0.059 0.000 0.220 112 L C 1.997 178.746 176.870 -0.202 0.000 1.133 112 L CA 1.170 55.884 54.840 -0.209 0.000 0.798 112 L CB -0.508 41.484 42.059 -0.112 0.000 0.922 112 L HN 0.692 nan 8.230 nan 0.000 0.445 113 K N 1.269 121.559 120.400 -0.184 0.000 2.684 113 K HA 0.101 4.456 4.320 0.059 0.000 0.215 113 K C -0.101 176.391 176.600 -0.179 0.000 1.073 113 K CA -0.121 56.075 56.287 -0.151 0.000 1.197 113 K CB -0.483 31.948 32.500 -0.116 0.000 0.955 113 K HN 0.455 nan 8.250 nan 0.000 0.473 114 N N -0.539 118.007 118.700 -0.256 0.000 2.493 114 N HA 0.025 4.801 4.740 0.059 0.000 0.275 114 N C -0.069 175.328 175.510 -0.189 0.000 1.186 114 N CA -0.430 52.457 53.050 -0.272 0.000 0.978 114 N CB 1.077 39.278 38.487 -0.477 0.000 1.184 114 N HN -0.189 nan 8.380 nan 0.000 0.487 115 D N 0.309 120.625 120.400 -0.140 0.000 2.501 115 D HA 0.146 4.822 4.640 0.059 0.000 0.226 115 D C 0.432 176.682 176.300 -0.083 0.000 1.198 115 D CA -0.136 53.803 54.000 -0.101 0.000 0.830 115 D CB -0.002 40.744 40.800 -0.090 0.000 1.014 115 D HN 0.565 nan 8.370 nan 0.000 0.496 116 L N -0.727 120.465 121.223 -0.051 0.000 2.298 116 L HA 0.101 4.477 4.340 0.059 0.000 0.209 116 L C 1.752 178.670 176.870 0.079 0.000 1.084 116 L CA 0.459 55.316 54.840 0.028 0.000 0.816 116 L CB 0.005 42.152 42.059 0.146 0.000 0.967 116 L HN 0.039 nan 8.230 nan 0.000 0.460 117 S N -0.267 115.482 115.700 0.082 0.000 2.338 117 S HA -0.057 4.448 4.470 0.059 0.000 0.218 117 S C 1.169 175.793 174.600 0.039 0.000 1.032 117 S CA 1.107 59.362 58.200 0.093 0.000 0.999 117 S CB 0.036 63.287 63.200 0.085 0.000 0.905 117 S HN 0.285 nan 8.310 nan 0.000 0.439 118 M N 1.948 121.553 119.600 0.008 0.000 2.488 118 M HA 0.304 4.820 4.480 0.059 0.000 0.204 118 M C -2.840 173.454 176.300 -0.009 0.000 0.969 118 M CA -2.222 53.079 55.300 0.001 0.000 0.720 118 M CB 1.374 33.971 32.600 -0.004 0.000 1.427 118 M HN -0.080 nan 8.290 nan 0.000 0.427 119 P HA 0.040 nan 4.420 nan 0.000 0.261 119 P C -0.123 177.164 177.300 -0.022 0.000 1.183 119 P CA 0.301 63.395 63.100 -0.011 0.000 0.761 119 P CB 0.670 32.376 31.700 0.009 0.000 0.785 120 R N 2.340 122.827 120.500 -0.020 0.000 2.167 120 R HA 0.160 4.535 4.340 0.059 0.000 0.201 120 R C 1.130 177.424 176.300 -0.010 0.000 1.024 120 R CA 0.678 56.769 56.100 -0.014 0.000 1.053 120 R CB -0.186 30.117 30.300 0.006 0.000 0.987 120 R HN 0.776 nan 8.270 nan 0.000 0.493 121 G N 2.201 111.025 108.800 0.039 0.000 2.272 121 G HA2 -0.277 3.718 3.960 0.059 0.000 0.280 121 G HA3 -0.277 3.718 3.960 0.059 0.000 0.280 121 G C 0.112 175.209 174.900 0.328 0.000 1.067 121 G CA 0.812 46.007 45.100 0.158 0.000 0.902 121 G HN 0.502 nan 8.290 nan 0.000 0.500 122 T N -3.735 110.926 114.554 0.178 0.000 2.724 122 T HA 0.835 5.221 4.350 0.059 0.000 0.274 122 T C 0.586 175.210 174.700 -0.126 0.000 0.984 122 T CA -1.026 61.135 62.100 0.101 0.000 1.024 122 T CB 1.800 70.719 68.868 0.084 0.000 1.320 122 T HN 0.136 nan 8.240 nan 0.000 0.555 123 M N 0.835 120.312 119.600 -0.205 0.000 2.527 123 M HA 0.344 4.859 4.480 0.059 0.000 0.283 123 M C 1.416 177.646 176.300 -0.117 0.000 1.188 123 M CA -0.746 54.405 55.300 -0.249 0.000 0.941 123 M CB 1.173 33.604 32.600 -0.281 0.000 1.498 123 M HN 0.696 nan 8.290 nan 0.000 0.510 124 Q N 1.031 120.775 119.800 -0.093 0.000 2.297 124 Q HA -0.169 4.207 4.340 0.059 0.000 0.208 124 Q C 1.021 176.995 176.000 -0.042 0.000 0.981 124 Q CA 1.532 57.298 55.803 -0.061 0.000 0.876 124 Q CB -0.457 28.250 28.738 -0.053 0.000 0.921 124 Q HN 0.683 nan 8.270 nan 0.000 0.446 125 D N -1.597 118.779 120.400 -0.041 0.000 2.349 125 D HA 0.045 4.721 4.640 0.059 0.000 0.215 125 D C 1.062 177.353 176.300 -0.014 0.000 1.016 125 D CA 0.846 54.832 54.000 -0.023 0.000 0.870 125 D CB -0.146 40.643 40.800 -0.019 0.000 0.917 125 D HN 0.221 nan 8.370 nan 0.000 0.524 126 G N 0.003 108.793 108.800 -0.016 0.000 2.141 126 G HA2 -0.218 3.777 3.960 0.059 0.000 0.242 126 G HA3 -0.218 3.777 3.960 0.059 0.000 0.242 126 G C 0.328 175.246 174.900 0.030 0.000 0.982 126 G CA 0.559 45.665 45.100 0.010 0.000 0.662 126 G HN 0.863 nan 8.290 nan 0.000 0.527 127 T N -2.309 112.252 114.554 0.011 0.000 2.912 127 T HA 0.751 5.136 4.350 0.059 0.000 0.288 127 T C -0.011 174.719 174.700 0.049 0.000 1.030 127 T CA 0.293 62.412 62.100 0.032 0.000 1.020 127 T CB 2.189 71.066 68.868 0.015 0.000 1.056 127 T HN 1.079 nan 8.240 nan 0.000 0.480 128 S N 0.409 116.176 115.700 0.111 0.000 2.554 128 S HA 0.376 4.882 4.470 0.059 0.000 0.278 128 S C 0.778 175.477 174.600 0.165 0.000 1.242 128 S CA -0.918 57.430 58.200 0.246 0.000 1.051 128 S CB 0.400 63.718 63.200 0.198 0.000 0.986 128 S HN 0.650 nan 8.310 nan 0.000 0.502 129 R N 2.661 123.283 120.500 0.204 0.000 2.388 129 R HA 0.230 4.606 4.340 0.059 0.000 0.247 129 R C -1.027 175.062 176.300 -0.353 0.000 0.931 129 R CA 0.184 56.208 56.100 -0.127 0.000 1.082 129 R CB -0.461 29.703 30.300 -0.227 0.000 1.135 129 R HN 0.529 nan 8.270 nan 0.000 0.525 130 F N 0.027 119.987 119.950 0.017 0.000 2.546 130 F HA 0.419 4.986 4.527 0.066 0.000 0.320 130 F C 0.563 176.344 175.800 -0.033 0.000 1.076 130 F CA -0.861 57.111 58.000 -0.046 0.000 0.928 130 F CB 2.062 40.981 39.000 -0.134 0.000 1.189 130 F HN -0.204 nan 8.300 nan 0.000 0.465 131 T N -1.584 113.091 114.554 0.201 0.000 2.923 131 T HA 0.481 4.866 4.350 0.059 0.000 0.311 131 T C -1.642 173.136 174.700 0.130 0.000 1.183 131 T CA -0.833 61.342 62.100 0.124 0.000 1.020 131 T CB 1.336 70.257 68.868 0.088 0.000 1.165 131 T HN 0.822 nan 8.240 nan 0.000 0.482 132 C N 3.435 122.820 119.300 0.141 0.000 2.653 132 C HA 0.734 5.230 4.460 0.059 0.000 0.291 132 C C 0.542 175.648 174.990 0.194 0.000 1.064 132 C CA -0.332 58.798 59.018 0.188 0.000 1.469 132 C CB -1.702 26.211 27.740 0.288 0.000 1.861 132 C HN 1.161 nan 8.230 nan 0.000 0.434 133 R N 3.172 123.751 120.500 0.131 0.000 3.322 133 R HA -0.123 4.253 4.340 0.059 0.000 0.266 133 R C 1.163 177.514 176.300 0.085 0.000 1.072 133 R CA 1.270 57.429 56.100 0.098 0.000 0.715 133 R CB -1.523 28.835 30.300 0.097 0.000 1.199 133 R HN 1.898 nan 8.270 nan 0.000 0.421 134 G N -1.110 107.737 108.800 0.078 0.000 2.304 134 G HA2 -0.388 3.608 3.960 0.059 0.000 0.252 134 G HA3 -0.388 3.608 3.960 0.059 0.000 0.252 134 G C 0.181 175.127 174.900 0.077 0.000 1.014 134 G CA 0.586 45.724 45.100 0.064 0.000 0.619 134 G HN 0.284 nan 8.290 nan 0.000 0.525 135 K N 1.885 122.353 120.400 0.113 0.000 2.248 135 K HA 0.424 4.779 4.320 0.059 0.000 0.281 135 K C -2.515 174.149 176.600 0.106 0.000 1.054 135 K CA -1.872 54.494 56.287 0.131 0.000 0.903 135 K CB 1.468 34.104 32.500 0.228 0.000 1.077 135 K HN 0.069 nan 8.250 nan 0.000 0.474 136 P HA 0.055 nan 4.420 nan 0.000 0.268 136 P C -0.665 176.597 177.300 -0.063 0.000 1.204 136 P CA -0.061 63.042 63.100 0.004 0.000 0.768 136 P CB 0.454 32.136 31.700 -0.029 0.000 0.842 137 I N 3.343 123.875 120.570 -0.063 0.000 2.406 137 I HA 0.271 4.477 4.170 0.059 0.000 0.290 137 I C 0.744 176.809 176.117 -0.087 0.000 0.999 137 I CA -0.963 60.255 61.300 -0.138 0.000 1.124 137 I CB 0.450 38.333 38.000 -0.194 0.000 1.289 137 I HN 0.428 nan 8.210 nan 0.000 0.441 138 H N 4.812 123.912 119.070 0.050 0.000 2.679 138 H HA 0.245 4.837 4.556 0.059 0.000 0.369 138 H C 0.268 175.676 175.328 0.133 0.000 1.178 138 H CA 0.246 56.383 56.048 0.149 0.000 1.419 138 H CB 0.679 30.519 29.762 0.131 0.000 1.458 138 H HN 0.430 nan 8.280 nan 0.000 0.605 139 H N 0.857 120.145 119.070 0.362 0.000 2.509 139 H HA 0.125 4.720 4.556 0.065 0.000 0.359 139 H C -0.769 174.742 175.328 0.305 0.000 1.253 139 H CA -0.226 56.021 56.048 0.331 0.000 1.373 139 H CB 1.195 31.132 29.762 0.292 0.000 1.555 139 H HN 0.459 nan 8.280 nan 0.000 0.586 140 F N 2.303 122.383 119.950 0.217 0.000 2.513 140 F HA 0.131 4.697 4.527 0.064 0.000 0.358 140 F C -0.497 175.367 175.800 0.106 0.000 1.118 140 F CA -0.808 57.256 58.000 0.108 0.000 1.037 140 F CB 0.258 39.278 39.000 0.034 0.000 1.276 140 F HN 0.357 nan 8.300 nan 0.000 0.446 141 L N 5.379 126.399 121.223 -0.338 0.000 4.040 141 L HA -0.193 4.182 4.340 0.059 0.000 0.410 141 L C 1.175 177.993 176.870 -0.088 0.000 1.187 141 L CA 1.215 55.862 54.840 -0.322 0.000 0.956 141 L CB -1.861 39.838 42.059 -0.600 0.000 2.022 141 L HN 1.074 nan 8.230 nan 0.000 0.897 142 G N -2.157 106.649 108.800 0.011 0.000 2.168 142 G HA2 -0.377 3.618 3.960 0.059 0.000 0.257 142 G HA3 -0.377 3.618 3.960 0.059 0.000 0.257 142 G C 0.825 175.786 174.900 0.103 0.000 0.997 142 G CA 1.395 46.514 45.100 0.031 0.000 0.708 142 G HN 0.926 nan 8.290 nan 0.000 0.520 143 T N -4.484 110.167 114.554 0.163 0.000 3.330 143 T HA 0.483 4.869 4.350 0.059 0.000 0.240 143 T C 1.141 175.985 174.700 0.240 0.000 0.988 143 T CA 1.044 63.251 62.100 0.178 0.000 1.253 143 T CB 0.171 69.133 68.868 0.156 0.000 1.163 143 T HN 1.343 nan 8.240 nan 0.000 0.382 144 S N 1.990 117.837 115.700 0.245 0.000 3.477 144 S HA -0.132 4.374 4.470 0.059 0.000 0.426 144 S C 0.922 175.578 174.600 0.094 0.000 0.874 144 S CA 0.689 58.980 58.200 0.151 0.000 1.341 144 S CB -1.689 61.618 63.200 0.179 0.000 0.917 144 S HN 1.081 nan 8.310 nan 0.000 0.607 145 T N -2.225 112.339 114.554 0.016 0.000 3.065 145 T HA 0.237 4.622 4.350 0.059 0.000 0.252 145 T C 0.519 175.364 174.700 0.243 0.000 1.099 145 T CA 0.003 62.133 62.100 0.050 0.000 1.063 145 T CB -0.232 68.651 68.868 0.025 0.000 0.948 145 T HN 0.578 nan 8.240 nan 0.000 0.506 146 F N 2.560 122.581 119.950 0.118 0.000 2.733 146 F HA 0.521 5.081 4.527 0.055 0.000 0.344 146 F C 0.817 176.741 175.800 0.207 0.000 1.179 146 F CA -0.821 57.313 58.000 0.224 0.000 1.316 146 F CB -0.070 38.956 39.000 0.044 0.000 1.577 146 F HN 0.165 nan 8.300 nan 0.000 0.591 147 S N 0.135 116.015 115.700 0.299 0.000 2.537 147 S HA 0.180 4.686 4.470 0.059 0.000 0.270 147 S C 0.442 174.996 174.600 -0.077 0.000 1.142 147 S CA -0.683 57.605 58.200 0.148 0.000 0.870 147 S CB 1.697 64.958 63.200 0.102 0.000 1.112 147 S HN 0.500 nan 8.310 nan 0.000 0.466 148 Q N 1.387 121.181 119.800 -0.011 0.000 2.291 148 Q HA 0.036 4.411 4.340 0.059 0.000 0.205 148 Q C -0.611 175.176 176.000 -0.355 0.000 0.970 148 Q CA 1.198 56.887 55.803 -0.190 0.000 0.876 148 Q CB 0.074 28.885 28.738 0.122 0.000 0.935 148 Q HN 0.661 nan 8.270 nan 0.000 0.455 149 Y N -1.238 119.013 120.300 -0.081 0.000 2.504 149 Y HA 0.443 5.026 4.550 0.056 0.000 0.344 149 Y C -0.273 175.685 175.900 0.097 0.000 1.023 149 Y CA -0.802 57.281 58.100 -0.028 0.000 1.020 149 Y CB 2.738 41.203 38.460 0.009 0.000 1.282 149 Y HN -0.299 nan 8.280 nan 0.000 0.454 150 T N 1.599 116.264 114.554 0.185 0.000 2.868 150 T HA 0.721 5.107 4.350 0.059 0.000 0.306 150 T C -1.994 172.766 174.700 0.101 0.000 1.224 150 T CA -0.537 61.703 62.100 0.233 0.000 1.012 150 T CB 1.225 70.235 68.868 0.237 0.000 1.221 150 T HN 0.333 nan 8.240 nan 0.000 0.499 151 V N 3.575 123.525 119.914 0.060 0.000 2.495 151 V HA 0.820 4.976 4.120 0.059 0.000 0.298 151 V C -0.050 176.089 176.094 0.075 0.000 1.031 151 V CA -0.660 61.654 62.300 0.024 0.000 0.871 151 V CB 1.304 33.095 31.823 -0.054 0.000 0.988 151 V HN 0.858 nan 8.190 nan 0.000 0.432 152 V N 0.162 120.095 119.914 0.032 0.000 3.007 152 V HA 0.647 4.803 4.120 0.059 0.000 0.311 152 V C -0.469 175.620 176.094 -0.007 0.000 1.120 152 V CA -0.755 61.557 62.300 0.021 0.000 0.980 152 V CB 2.113 33.957 31.823 0.034 0.000 1.033 152 V HN 0.770 nan 8.190 nan 0.000 0.429 153 D N 1.489 121.875 120.400 -0.024 0.000 2.357 153 D HA 0.100 4.775 4.640 0.059 0.000 0.242 153 D C 0.813 177.111 176.300 -0.004 0.000 1.153 153 D CA 0.319 54.310 54.000 -0.015 0.000 0.918 153 D CB 1.689 42.468 40.800 -0.035 0.000 1.181 153 D HN 0.938 nan 8.370 nan 0.000 0.435 154 E N 1.114 121.323 120.200 0.015 0.000 2.338 154 E HA -0.149 4.236 4.350 0.059 0.000 0.197 154 E C 1.853 178.446 176.600 -0.013 0.000 1.007 154 E CA 0.583 56.992 56.400 0.015 0.000 0.849 154 E CB 0.010 29.742 29.700 0.053 0.000 0.774 154 E HN 0.538 nan 8.360 nan 0.000 0.506 155 I N -2.819 117.732 120.570 -0.032 0.000 3.578 155 I HA 0.089 4.294 4.170 0.059 0.000 0.295 155 I C 1.046 177.132 176.117 -0.052 0.000 1.280 155 I CA 0.266 61.538 61.300 -0.047 0.000 1.347 155 I CB 0.622 38.584 38.000 -0.064 0.000 1.051 155 I HN -0.142 nan 8.210 nan 0.000 0.460 156 S N 0.614 116.287 115.700 -0.045 0.000 2.601 156 S HA 0.433 4.938 4.470 0.059 0.000 0.244 156 S C -0.010 174.569 174.600 -0.034 0.000 1.001 156 S CA -0.282 57.888 58.200 -0.050 0.000 0.984 156 S CB 0.559 63.734 63.200 -0.042 0.000 0.842 156 S HN 0.255 nan 8.310 nan 0.000 0.474 157 V N 1.235 121.133 119.914 -0.027 0.000 2.888 157 V HA 0.854 5.010 4.120 0.059 0.000 0.309 157 V C -1.585 174.502 176.094 -0.012 0.000 1.114 157 V CA -0.668 61.622 62.300 -0.017 0.000 0.940 157 V CB 2.022 33.840 31.823 -0.008 0.000 1.021 157 V HN 0.285 nan 8.190 nan 0.000 0.426 158 A N 5.018 127.833 122.820 -0.008 0.000 2.371 158 A HA 0.734 5.090 4.320 0.059 0.000 0.311 158 A C -0.758 176.826 177.584 -0.001 0.000 1.068 158 A CA -0.727 51.310 52.037 0.000 0.000 0.744 158 A CB 1.492 20.498 19.000 0.010 0.000 1.239 158 A HN 0.781 nan 8.150 nan 0.000 0.435 159 K N 3.018 123.419 120.400 0.001 0.000 2.258 159 K HA 0.553 4.909 4.320 0.059 0.000 0.284 159 K C -0.445 176.156 176.600 0.001 0.000 1.051 159 K CA -0.246 56.041 56.287 -0.001 0.000 0.923 159 K CB 0.250 32.751 32.500 0.001 0.000 1.046 159 K HN 0.699 nan 8.250 nan 0.000 0.474 160 I N -0.761 119.808 120.570 -0.002 0.000 3.436 160 I HA 0.425 4.631 4.170 0.059 0.000 0.296 160 I C -0.299 175.819 176.117 0.001 0.000 1.143 160 I CA -1.238 60.062 61.300 0.000 0.000 1.009 160 I CB 0.867 38.865 38.000 -0.004 0.000 1.301 160 I HN 0.438 nan 8.210 nan 0.000 0.503 161 D N 1.027 121.430 120.400 0.005 0.000 2.458 161 D HA 0.256 4.932 4.640 0.059 0.000 0.243 161 D C 0.932 177.234 176.300 0.003 0.000 1.146 161 D CA 0.499 54.502 54.000 0.005 0.000 0.877 161 D CB 1.680 42.486 40.800 0.010 0.000 1.176 161 D HN 0.711 nan 8.370 nan 0.000 0.461 162 A N 3.547 126.367 122.820 -0.000 0.000 2.121 162 A HA 0.092 4.448 4.320 0.059 0.000 0.218 162 A C 1.750 179.333 177.584 -0.000 0.000 1.154 162 A CA 1.352 53.387 52.037 -0.002 0.000 0.679 162 A CB -0.271 18.726 19.000 -0.004 0.000 0.795 162 A HN 0.594 nan 8.150 nan 0.000 0.458 163 A N -0.641 122.181 122.820 0.003 0.000 2.379 163 A HA 0.445 4.801 4.320 0.059 0.000 0.236 163 A C 0.840 178.435 177.584 0.020 0.000 1.272 163 A CA -0.031 52.009 52.037 0.004 0.000 0.886 163 A CB -0.231 18.766 19.000 -0.006 0.000 0.962 163 A HN 0.215 nan 8.150 nan 0.000 0.504 164 S N 2.516 118.233 115.700 0.028 0.000 2.516 164 S HA 0.318 4.824 4.470 0.059 0.000 0.282 164 S C -2.600 172.025 174.600 0.043 0.000 1.286 164 S CA -0.531 57.700 58.200 0.052 0.000 1.066 164 S CB 0.406 63.620 63.200 0.023 0.000 0.884 164 S HN 0.224 nan 8.310 nan 0.000 0.491 165 P HA 0.130 nan 4.420 nan 0.000 0.267 165 P C 0.412 177.713 177.300 0.002 0.000 1.328 165 P CA -0.023 63.111 63.100 0.056 0.000 0.990 165 P CB 0.082 31.851 31.700 0.116 0.000 1.168 166 L N 2.141 123.359 121.223 -0.009 0.000 2.549 166 L HA -0.125 4.251 4.340 0.059 0.000 0.229 166 L C 1.134 177.991 176.870 -0.022 0.000 1.158 166 L CA 1.302 56.125 54.840 -0.028 0.000 0.842 166 L CB -0.589 41.455 42.059 -0.025 0.000 0.952 166 L HN 0.321 nan 8.230 nan 0.000 0.452 167 E N -0.513 119.682 120.200 -0.008 0.000 2.474 167 E HA -0.037 4.348 4.350 0.059 0.000 0.194 167 E C 1.524 178.115 176.600 -0.016 0.000 1.041 167 E CA 0.311 56.714 56.400 0.005 0.000 0.874 167 E CB 0.257 29.969 29.700 0.020 0.000 0.914 167 E HN 0.352 nan 8.360 nan 0.000 0.498 168 K N -0.073 120.292 120.400 -0.058 0.000 2.353 168 K HA 0.071 4.427 4.320 0.059 0.000 0.206 168 K C 1.831 178.265 176.600 -0.277 0.000 1.191 168 K CA 0.729 56.940 56.287 -0.128 0.000 0.897 168 K CB 0.381 32.829 32.500 -0.086 0.000 1.283 168 K HN 0.082 nan 8.250 nan 0.000 0.477 169 V N 0.822 120.532 119.914 -0.340 0.000 3.241 169 V HA -0.179 3.976 4.120 0.059 0.000 0.269 169 V C 2.117 178.101 176.094 -0.183 0.000 1.151 169 V CA 1.324 63.392 62.300 -0.387 0.000 1.158 169 V CB -1.587 30.021 31.823 -0.358 0.000 0.764 169 V HN 0.462 nan 8.190 nan 0.000 0.508 170 C N -1.321 117.918 119.300 -0.101 0.000 2.409 170 C HA -0.047 4.448 4.460 0.059 0.000 0.284 170 C C 2.351 177.347 174.990 0.010 0.000 1.354 170 C CA 0.312 59.315 59.018 -0.025 0.000 1.787 170 C CB -1.900 25.845 27.740 0.009 0.000 1.900 170 C HN 0.489 nan 8.230 nan 0.000 0.520 171 L N 1.695 122.903 121.223 -0.025 0.000 2.013 171 L HA -0.090 4.286 4.340 0.059 0.000 0.212 171 L C 2.641 179.592 176.870 0.134 0.000 1.073 171 L CA 1.704 56.568 54.840 0.040 0.000 0.753 171 L CB -0.756 41.288 42.059 -0.025 0.000 0.890 171 L HN 0.314 nan 8.230 nan 0.000 0.432 172 I N -0.612 119.994 120.570 0.061 0.000 2.908 172 I HA -0.222 3.983 4.170 0.059 0.000 0.271 172 I C 2.195 178.500 176.117 0.313 0.000 1.275 172 I CA 1.276 62.680 61.300 0.174 0.000 1.446 172 I CB -1.948 36.072 38.000 0.035 0.000 1.092 172 I HN 0.371 nan 8.210 nan 0.000 0.482 173 G N -0.974 107.984 108.800 0.263 0.000 2.712 173 G HA2 0.004 3.999 3.960 0.059 0.000 0.212 173 G HA3 0.004 3.999 3.960 0.059 0.000 0.212 173 G C 1.266 176.460 174.900 0.489 0.000 1.142 173 G CA 0.768 46.047 45.100 0.297 0.000 0.789 173 G HN 0.498 nan 8.290 nan 0.000 0.535 174 C N -2.630 116.996 119.300 0.542 0.000 3.356 174 C HA 0.434 4.930 4.460 0.059 0.000 0.137 174 C C 2.863 178.138 174.990 0.475 0.000 2.678 174 C CA 1.476 60.883 59.018 0.648 0.000 0.844 174 C CB -0.467 27.521 27.740 0.413 0.000 1.389 174 C HN 0.399 nan 8.230 nan 0.000 0.671 175 G N 0.819 109.804 108.800 0.308 0.000 2.703 175 G HA2 -0.352 3.643 3.960 0.059 0.000 0.222 175 G HA3 -0.352 3.643 3.960 0.059 0.000 0.222 175 G C 1.325 176.353 174.900 0.213 0.000 1.183 175 G CA 1.982 47.217 45.100 0.224 0.000 0.775 175 G HN 0.684 nan 8.290 nan 0.000 0.615 176 F N 1.420 121.426 119.950 0.092 0.000 2.149 176 F HA 0.068 4.631 4.527 0.059 0.000 0.294 176 F C 2.962 178.777 175.800 0.025 0.000 1.095 176 F CA 1.744 59.754 58.000 0.016 0.000 1.276 176 F CB -0.089 38.874 39.000 -0.062 0.000 1.023 176 F HN 0.153 nan 8.300 nan 0.000 0.480 177 S N -0.332 115.444 115.700 0.128 0.000 2.383 177 S HA -0.165 4.341 4.470 0.059 0.000 0.227 177 S C 1.913 176.492 174.600 -0.035 0.000 1.026 177 S CA 1.643 59.836 58.200 -0.010 0.000 0.981 177 S CB -0.583 62.488 63.200 -0.215 0.000 0.818 177 S HN 0.457 nan 8.310 nan 0.000 0.472 178 T N 1.450 116.034 114.554 0.049 0.000 2.708 178 T HA -0.066 4.319 4.350 0.059 0.000 0.266 178 T C 1.999 176.663 174.700 -0.060 0.000 1.037 178 T CA 1.495 63.634 62.100 0.064 0.000 1.146 178 T CB -0.753 68.249 68.868 0.224 0.000 0.865 178 T HN 0.550 nan 8.240 nan 0.000 0.435 179 G N -0.662 108.071 108.800 -0.112 0.000 2.404 179 G HA2 -0.132 3.863 3.960 0.059 0.000 0.213 179 G HA3 -0.132 3.863 3.960 0.059 0.000 0.213 179 G C 1.315 176.024 174.900 -0.319 0.000 1.189 179 G CA 0.459 45.437 45.100 -0.203 0.000 0.796 179 G HN 0.504 nan 8.290 nan 0.000 0.532 180 Y N 1.617 121.568 120.300 -0.581 0.000 2.030 180 Y HA -0.252 4.334 4.550 0.060 0.000 0.272 180 Y C 2.877 178.547 175.900 -0.383 0.000 1.185 180 Y CA 2.137 59.863 58.100 -0.624 0.000 1.120 180 Y CB -0.376 37.473 38.460 -1.018 0.000 0.955 180 Y HN 0.170 nan 8.280 nan 0.000 0.495 181 G N -1.810 106.867 108.800 -0.205 0.000 2.448 181 G HA2 -0.223 3.773 3.960 0.059 0.000 0.219 181 G HA3 -0.223 3.773 3.960 0.059 0.000 0.219 181 G C 1.770 176.350 174.900 -0.533 0.000 1.127 181 G CA 0.947 45.650 45.100 -0.663 0.000 0.766 181 G HN 0.439 nan 8.290 nan 0.000 0.552 182 S N 0.522 116.000 115.700 -0.371 0.000 2.399 182 S HA 0.041 4.546 4.470 0.059 0.000 0.231 182 S C 2.654 177.173 174.600 -0.136 0.000 1.022 182 S CA 1.179 59.253 58.200 -0.210 0.000 0.983 182 S CB -0.153 62.944 63.200 -0.172 0.000 0.803 182 S HN 0.598 nan 8.310 nan 0.000 0.480 183 A N 0.738 123.323 122.820 -0.392 0.000 1.844 183 A HA 0.103 4.458 4.320 0.059 0.000 0.212 183 A C 2.234 179.617 177.584 -0.334 0.000 1.221 183 A CA 1.001 52.811 52.037 -0.378 0.000 0.607 183 A CB -0.829 17.824 19.000 -0.578 0.000 0.878 183 A HN 0.306 nan 8.150 nan 0.000 0.451 184 V N 0.216 119.859 119.914 -0.451 0.000 2.667 184 V HA -0.123 4.033 4.120 0.059 0.000 0.252 184 V C 2.343 178.272 176.094 -0.276 0.000 1.065 184 V CA 2.399 64.476 62.300 -0.372 0.000 1.083 184 V CB -0.445 31.088 31.823 -0.484 0.000 0.692 184 V HN 0.751 nan 8.190 nan 0.000 0.468 185 K N -1.094 119.105 120.400 -0.335 0.000 2.436 185 K HA 0.128 4.484 4.320 0.059 0.000 0.198 185 K C 1.624 178.098 176.600 -0.209 0.000 1.174 185 K CA 0.506 56.623 56.287 -0.284 0.000 0.951 185 K CB 0.796 33.021 32.500 -0.459 0.000 1.040 185 K HN 0.146 nan 8.250 nan 0.000 0.536 186 V N 0.926 120.721 119.914 -0.198 0.000 2.374 186 V HA 0.102 4.258 4.120 0.059 0.000 0.241 186 V C 2.304 178.384 176.094 -0.024 0.000 1.034 186 V CA 1.672 63.917 62.300 -0.093 0.000 1.037 186 V CB 0.035 31.808 31.823 -0.083 0.000 0.682 186 V HN 0.417 nan 8.190 nan 0.000 0.463 187 A N -1.018 121.801 122.820 -0.001 0.000 1.930 187 A HA -0.051 4.305 4.320 0.059 0.000 0.215 187 A C 1.215 178.736 177.584 -0.105 0.000 1.176 187 A CA 0.965 53.001 52.037 -0.001 0.000 0.632 187 A CB -0.278 18.706 19.000 -0.027 0.000 0.819 187 A HN 0.570 nan 8.150 nan 0.000 0.445 188 K N -0.708 119.580 120.400 -0.187 0.000 3.239 188 K HA -0.105 4.250 4.320 0.059 0.000 0.270 188 K C -0.386 176.030 176.600 -0.306 0.000 1.049 188 K CA 0.274 56.453 56.287 -0.180 0.000 0.769 188 K CB -2.254 30.209 32.500 -0.062 0.000 1.305 188 K HN 0.266 nan 8.250 nan 0.000 0.469 189 V N 1.157 120.708 119.914 -0.605 0.000 2.975 189 V HA -0.089 4.066 4.120 0.059 0.000 0.300 189 V C 1.309 177.261 176.094 -0.237 0.000 1.186 189 V CA 1.203 62.996 62.300 -0.845 0.000 1.311 189 V CB 0.823 32.305 31.823 -0.570 0.000 0.917 189 V HN 0.576 nan 8.190 nan 0.000 0.512 190 T N 2.625 117.191 114.554 0.021 0.000 2.908 190 T HA 0.535 4.920 4.350 0.059 0.000 0.290 190 T C -0.565 174.193 174.700 0.096 0.000 1.034 190 T CA -1.046 61.110 62.100 0.094 0.000 1.010 190 T CB 1.597 70.569 68.868 0.173 0.000 1.068 190 T HN 0.670 nan 8.240 nan 0.000 0.481 191 Q N 0.921 120.754 119.800 0.055 0.000 2.330 191 Q HA 0.420 4.795 4.340 0.059 0.000 0.279 191 Q C 1.237 177.271 176.000 0.057 0.000 1.024 191 Q CA 0.172 56.004 55.803 0.048 0.000 0.900 191 Q CB 0.288 29.045 28.738 0.032 0.000 1.221 191 Q HN 1.393 nan 8.270 nan 0.000 0.396 192 G N 1.536 110.371 108.800 0.058 0.000 2.213 192 G HA2 -0.335 3.661 3.960 0.059 0.000 0.236 192 G HA3 -0.335 3.661 3.960 0.059 0.000 0.236 192 G C 0.322 175.264 174.900 0.071 0.000 0.991 192 G CA 0.155 45.286 45.100 0.052 0.000 0.629 192 G HN 0.904 nan 8.290 nan 0.000 0.517 193 S N -0.105 115.665 115.700 0.117 0.000 2.600 193 S HA 0.606 5.111 4.470 0.059 0.000 0.265 193 S C 0.120 174.810 174.600 0.150 0.000 1.325 193 S CA 0.774 59.071 58.200 0.162 0.000 1.002 193 S CB 1.621 65.037 63.200 0.359 0.000 0.921 193 S HN 0.640 nan 8.310 nan 0.000 0.554 194 T N 1.287 115.924 114.554 0.139 0.000 2.797 194 T HA 0.578 4.964 4.350 0.059 0.000 0.279 194 T C -0.547 174.256 174.700 0.172 0.000 0.991 194 T CA -0.480 61.688 62.100 0.115 0.000 0.979 194 T CB 0.241 69.143 68.868 0.058 0.000 0.943 194 T HN 0.801 nan 8.240 nan 0.000 0.444 195 C N 2.446 121.857 119.300 0.185 0.000 2.707 195 C HA 0.954 5.450 4.460 0.059 0.000 0.313 195 C C 0.171 175.266 174.990 0.175 0.000 1.209 195 C CA -0.950 58.217 59.018 0.248 0.000 1.635 195 C CB 0.995 28.942 27.740 0.346 0.000 2.206 195 C HN 1.014 nan 8.230 nan 0.000 0.485 196 A N 1.600 124.540 122.820 0.200 0.000 2.343 196 A HA 0.782 5.138 4.320 0.059 0.000 0.308 196 A C -1.129 176.629 177.584 0.291 0.000 1.092 196 A CA -0.287 51.826 52.037 0.127 0.000 0.751 196 A CB 0.861 19.910 19.000 0.080 0.000 1.203 196 A HN 0.759 nan 8.150 nan 0.000 0.452 197 V N 2.949 122.972 119.914 0.183 0.000 2.334 197 V HA 0.366 4.522 4.120 0.059 0.000 0.281 197 V C -0.886 175.300 176.094 0.154 0.000 1.016 197 V CA -0.186 62.285 62.300 0.285 0.000 0.832 197 V CB 0.490 32.414 31.823 0.169 0.000 0.999 197 V HN 0.715 nan 8.190 nan 0.000 0.439 198 F N 3.090 123.130 119.950 0.150 0.000 2.404 198 F HA 0.681 5.244 4.527 0.059 0.000 0.358 198 F C 0.978 176.851 175.800 0.122 0.000 1.120 198 F CA 0.010 58.084 58.000 0.122 0.000 1.144 198 F CB 1.501 40.565 39.000 0.106 0.000 1.133 198 F HN 0.754 nan 8.300 nan 0.000 0.495 199 G N 4.250 113.186 108.800 0.227 0.000 3.445 199 G HA2 -0.145 3.851 3.960 0.059 0.000 0.686 199 G HA3 -0.145 3.851 3.960 0.059 0.000 0.686 199 G C -0.721 174.264 174.900 0.142 0.000 1.113 199 G CA -1.080 44.127 45.100 0.177 0.000 0.974 199 G HN 0.689 nan 8.290 nan 0.000 0.492 200 L N 2.646 123.951 121.223 0.137 0.000 2.978 200 L HA 0.354 4.730 4.340 0.059 0.000 0.239 200 L C 1.699 178.632 176.870 0.104 0.000 1.293 200 L CA 0.280 55.197 54.840 0.128 0.000 1.085 200 L CB -0.170 42.000 42.059 0.184 0.000 1.432 200 L HN 0.735 nan 8.230 nan 0.000 0.512 201 G N -0.613 108.242 108.800 0.093 0.000 2.489 201 G HA2 0.288 4.284 3.960 0.059 0.000 0.271 201 G HA3 0.288 4.284 3.960 0.059 0.000 0.271 201 G C 1.054 176.000 174.900 0.077 0.000 1.427 201 G CA 0.280 45.427 45.100 0.079 0.000 1.057 201 G HN 0.270 nan 8.290 nan 0.000 0.532 202 G N -1.468 107.377 108.800 0.075 0.000 2.402 202 G HA2 -0.104 3.892 3.960 0.059 0.000 0.216 202 G HA3 -0.104 3.892 3.960 0.059 0.000 0.216 202 G C 1.641 176.588 174.900 0.079 0.000 1.162 202 G CA 1.365 46.514 45.100 0.082 0.000 0.777 202 G HN 0.419 nan 8.290 nan 0.000 0.539 203 V N 1.595 121.551 119.914 0.070 0.000 2.427 203 V HA -0.018 4.138 4.120 0.059 0.000 0.248 203 V C 3.136 179.234 176.094 0.007 0.000 1.051 203 V CA 1.713 64.041 62.300 0.046 0.000 1.048 203 V CB -1.052 30.807 31.823 0.061 0.000 0.666 203 V HN 0.415 nan 8.190 nan 0.000 0.456 204 G N 0.233 109.055 108.800 0.037 0.000 2.491 204 G HA2 -0.266 3.730 3.960 0.059 0.000 0.218 204 G HA3 -0.266 3.730 3.960 0.059 0.000 0.218 204 G C 1.500 176.407 174.900 0.011 0.000 1.180 204 G CA 1.128 46.250 45.100 0.036 0.000 0.774 204 G HN 0.400 nan 8.290 nan 0.000 0.562 205 L N 1.371 122.618 121.223 0.039 0.000 2.141 205 L HA 0.003 4.379 4.340 0.059 0.000 0.209 205 L C 3.074 179.964 176.870 0.033 0.000 1.094 205 L CA 1.819 56.690 54.840 0.052 0.000 0.763 205 L CB -0.385 41.725 42.059 0.085 0.000 0.908 205 L HN 0.240 nan 8.230 nan 0.000 0.437 206 S N -1.768 113.932 115.700 -0.000 0.000 2.406 206 S HA -0.082 4.424 4.470 0.059 0.000 0.228 206 S C 2.039 176.518 174.600 -0.201 0.000 1.020 206 S CA 0.926 59.068 58.200 -0.097 0.000 0.965 206 S CB -0.314 62.762 63.200 -0.206 0.000 0.798 206 S HN 0.233 nan 8.310 nan 0.000 0.488 207 V N 2.449 122.227 119.914 -0.228 0.000 2.307 207 V HA -0.111 4.045 4.120 0.059 0.000 0.245 207 V C 2.140 178.039 176.094 -0.326 0.000 1.045 207 V CA 1.400 63.452 62.300 -0.414 0.000 1.024 207 V CB -0.704 30.785 31.823 -0.557 0.000 0.651 207 V HN 0.444 nan 8.190 nan 0.000 0.449 208 I N -0.630 119.843 120.570 -0.163 0.000 2.335 208 I HA -0.326 3.879 4.170 0.059 0.000 0.251 208 I C 2.474 178.565 176.117 -0.043 0.000 1.129 208 I CA 1.794 63.047 61.300 -0.077 0.000 1.402 208 I CB -0.285 37.710 38.000 -0.009 0.000 1.069 208 I HN 0.307 nan 8.210 nan 0.000 0.424 209 M N -0.052 119.543 119.600 -0.009 0.000 2.156 209 M HA -0.070 4.445 4.480 0.059 0.000 0.264 209 M C 2.398 178.720 176.300 0.036 0.000 1.067 209 M CA 1.796 57.152 55.300 0.094 0.000 1.131 209 M CB -0.712 32.018 32.600 0.216 0.000 1.368 209 M HN 0.347 nan 8.290 nan 0.000 0.416 210 G N -0.183 108.511 108.800 -0.176 0.000 2.433 210 G HA2 -0.213 3.783 3.960 0.059 0.000 0.216 210 G HA3 -0.213 3.783 3.960 0.059 0.000 0.216 210 G C 1.486 176.173 174.900 -0.356 0.000 1.186 210 G CA 1.039 45.797 45.100 -0.571 0.000 0.779 210 G HN 0.468 nan 8.290 nan 0.000 0.543 211 C N 0.108 119.250 119.300 -0.263 0.000 2.411 211 C HA 0.012 4.508 4.460 0.059 0.000 0.279 211 C C 2.721 177.669 174.990 -0.070 0.000 1.288 211 C CA 1.269 60.198 59.018 -0.148 0.000 1.764 211 C CB -0.659 27.038 27.740 -0.072 0.000 1.974 211 C HN 0.594 nan 8.230 nan 0.000 0.498 212 K N 0.984 121.360 120.400 -0.040 0.000 2.076 212 K HA -0.003 4.353 4.320 0.059 0.000 0.204 212 K C 2.165 178.783 176.600 0.030 0.000 1.051 212 K CA 1.275 57.572 56.287 0.016 0.000 0.949 212 K CB -0.291 32.241 32.500 0.053 0.000 0.726 212 K HN 0.349 nan 8.250 nan 0.000 0.443 213 A N 1.051 123.890 122.820 0.031 0.000 1.933 213 A HA -0.076 4.279 4.320 0.059 0.000 0.218 213 A C 2.304 179.897 177.584 0.016 0.000 1.175 213 A CA 1.788 53.872 52.037 0.079 0.000 0.628 213 A CB -0.808 18.286 19.000 0.157 0.000 0.814 213 A HN 0.465 nan 8.150 nan 0.000 0.444 214 A N -1.927 120.854 122.820 -0.064 0.000 2.015 214 A HA 0.325 4.680 4.320 0.059 0.000 0.219 214 A C 1.980 179.547 177.584 -0.028 0.000 1.163 214 A CA 1.732 53.721 52.037 -0.080 0.000 0.646 214 A CB -0.831 18.073 19.000 -0.159 0.000 0.806 214 A HN 1.948 nan 8.150 nan 0.000 0.448 215 G N -2.575 106.221 108.800 -0.007 0.000 2.148 215 G HA2 0.202 4.198 3.960 0.059 0.000 0.203 215 G HA3 0.202 4.198 3.960 0.059 0.000 0.203 215 G C 0.443 175.360 174.900 0.030 0.000 0.993 215 G CA 0.294 45.404 45.100 0.018 0.000 0.661 215 G HN 1.568 nan 8.290 nan 0.000 0.518 216 A N -0.126 122.713 122.820 0.031 0.000 2.577 216 A HA 0.629 4.985 4.320 0.059 0.000 0.233 216 A C 1.694 179.312 177.584 0.057 0.000 1.076 216 A CA 1.331 53.407 52.037 0.066 0.000 0.767 216 A CB 0.296 19.342 19.000 0.077 0.000 1.017 216 A HN 1.863 nan 8.150 nan 0.000 0.511 217 A N 0.826 123.685 122.820 0.065 0.000 2.197 217 A HA 0.399 4.754 4.320 0.059 0.000 0.210 217 A C 1.068 178.677 177.584 0.042 0.000 1.180 217 A CA 0.836 52.901 52.037 0.047 0.000 0.846 217 A CB 0.084 19.109 19.000 0.042 0.000 0.884 217 A HN 0.817 nan 8.150 nan 0.000 0.487 218 R N -0.578 119.954 120.500 0.054 0.000 2.626 218 R HA 0.651 5.027 4.340 0.059 0.000 0.274 218 R C -2.272 174.057 176.300 0.048 0.000 1.031 218 R CA -0.565 55.559 56.100 0.039 0.000 0.898 218 R CB 1.231 31.550 30.300 0.031 0.000 1.222 218 R HN 0.167 nan 8.270 nan 0.000 0.455 219 I N 5.469 126.055 120.570 0.027 0.000 2.503 219 I HA 0.286 4.492 4.170 0.059 0.000 0.282 219 I C -0.858 175.252 176.117 -0.012 0.000 1.059 219 I CA -0.761 60.557 61.300 0.030 0.000 1.081 219 I CB 1.741 39.762 38.000 0.034 0.000 1.210 219 I HN 0.417 nan 8.210 nan 0.000 0.450 220 I N 5.134 125.689 120.570 -0.024 0.000 2.371 220 I HA 0.460 4.666 4.170 0.059 0.000 0.290 220 I C 0.981 177.029 176.117 -0.115 0.000 1.028 220 I CA 0.081 61.326 61.300 -0.092 0.000 1.345 220 I CB 0.974 38.907 38.000 -0.113 0.000 1.407 220 I HN 0.580 nan 8.210 nan 0.000 0.501 221 G N 5.381 114.086 108.800 -0.158 0.000 2.368 221 G HA2 0.577 4.573 3.960 0.059 0.000 0.320 221 G HA3 0.577 4.573 3.960 0.059 0.000 0.320 221 G C -1.072 173.719 174.900 -0.182 0.000 1.158 221 G CA -0.548 44.476 45.100 -0.127 0.000 0.912 221 G HN 0.570 nan 8.290 nan 0.000 0.456 222 V N 1.822 121.638 119.914 -0.163 0.000 2.540 222 V HA 0.834 4.989 4.120 0.059 0.000 0.302 222 V C -1.596 174.545 176.094 0.078 0.000 1.035 222 V CA -0.819 61.402 62.300 -0.132 0.000 0.873 222 V CB 1.891 33.458 31.823 -0.427 0.000 0.992 222 V HN 0.705 nan 8.190 nan 0.000 0.428 223 D N 3.379 123.941 120.400 0.271 0.000 2.663 223 D HA 0.322 4.997 4.640 0.059 0.000 0.233 223 D C 0.262 176.698 176.300 0.227 0.000 1.240 223 D CA -0.226 53.926 54.000 0.253 0.000 0.774 223 D CB 2.217 43.173 40.800 0.259 0.000 1.443 223 D HN 0.723 nan 8.370 nan 0.000 0.441 224 I N -0.679 119.954 120.570 0.106 0.000 3.806 224 I HA 0.377 4.583 4.170 0.059 0.000 0.321 224 I C -0.069 176.009 176.117 -0.064 0.000 1.315 224 I CA -0.118 61.213 61.300 0.052 0.000 1.148 224 I CB -0.184 37.854 38.000 0.063 0.000 1.028 224 I HN -0.031 nan 8.210 nan 0.000 0.415 225 N N 1.752 120.344 118.700 -0.181 0.000 2.682 225 N HA 0.215 4.990 4.740 0.059 0.000 0.252 225 N C 0.818 175.940 175.510 -0.648 0.000 1.081 225 N CA -0.416 52.470 53.050 -0.274 0.000 0.844 225 N CB 0.883 39.282 38.487 -0.146 0.000 1.167 225 N HN -0.038 nan 8.380 nan 0.000 0.523 226 K N 0.697 120.662 120.400 -0.724 0.000 2.127 226 K HA -0.188 4.168 4.320 0.059 0.000 0.208 226 K C 0.476 176.703 176.600 -0.622 0.000 1.047 226 K CA 1.405 57.120 56.287 -0.952 0.000 0.927 226 K CB -0.011 32.280 32.500 -0.349 0.000 0.716 226 K HN 0.551 nan 8.250 nan 0.000 0.450 227 D N 0.800 120.996 120.400 -0.341 0.000 2.182 227 D HA -0.119 4.557 4.640 0.059 0.000 0.201 227 D C 1.593 177.834 176.300 -0.098 0.000 0.986 227 D CA 1.055 54.964 54.000 -0.152 0.000 0.847 227 D CB 0.061 40.797 40.800 -0.107 0.000 0.942 227 D HN 0.221 nan 8.370 nan 0.000 0.467 228 K N -0.241 120.076 120.400 -0.140 0.000 2.418 228 K HA -0.010 4.346 4.320 0.059 0.000 0.195 228 K C 1.523 178.234 176.600 0.186 0.000 1.035 228 K CA 0.140 56.435 56.287 0.014 0.000 1.003 228 K CB -0.041 32.478 32.500 0.032 0.000 0.793 228 K HN 0.194 nan 8.250 nan 0.000 0.494 229 F N 1.763 121.729 119.950 0.026 0.000 2.269 229 F HA -0.057 4.506 4.527 0.060 0.000 0.301 229 F C 2.486 178.300 175.800 0.024 0.000 1.082 229 F CA 0.204 58.218 58.000 0.023 0.000 1.360 229 F CB -1.171 37.841 39.000 0.021 0.000 1.041 229 F HN 0.005 nan 8.300 nan 0.000 0.512 230 A N 0.017 122.962 122.820 0.209 0.000 1.855 230 A HA -0.216 4.139 4.320 0.059 0.000 0.215 230 A C 2.295 179.938 177.584 0.098 0.000 1.191 230 A CA 1.781 53.892 52.037 0.124 0.000 0.613 230 A CB -0.690 18.363 19.000 0.088 0.000 0.829 230 A HN 0.220 nan 8.150 nan 0.000 0.442 231 K N -0.252 120.205 120.400 0.095 0.000 2.063 231 K HA -0.047 4.309 4.320 0.059 0.000 0.208 231 K C 2.116 178.768 176.600 0.086 0.000 1.048 231 K CA 1.307 57.643 56.287 0.083 0.000 0.928 231 K CB -0.385 32.163 32.500 0.081 0.000 0.713 231 K HN 0.421 nan 8.250 nan 0.000 0.442 232 A N 1.067 123.947 122.820 0.101 0.000 1.908 232 A HA -0.243 4.113 4.320 0.059 0.000 0.218 232 A C 1.832 179.449 177.584 0.055 0.000 1.181 232 A CA 1.859 53.946 52.037 0.084 0.000 0.627 232 A CB -0.357 18.707 19.000 0.106 0.000 0.818 232 A HN 0.256 nan 8.150 nan 0.000 0.445 233 K N -0.696 119.737 120.400 0.054 0.000 2.062 233 K HA -0.121 4.235 4.320 0.059 0.000 0.205 233 K C 2.173 178.799 176.600 0.043 0.000 1.051 233 K CA 1.203 57.511 56.287 0.035 0.000 0.941 233 K CB -0.168 32.351 32.500 0.032 0.000 0.719 233 K HN 0.754 nan 8.250 nan 0.000 0.440 234 E N 1.201 121.433 120.200 0.054 0.000 2.077 234 E HA -0.168 4.217 4.350 0.059 0.000 0.193 234 E C 1.826 178.464 176.600 0.063 0.000 0.989 234 E CA 1.042 57.475 56.400 0.055 0.000 0.800 234 E CB 0.103 29.837 29.700 0.056 0.000 0.746 234 E HN -0.003 nan 8.360 nan 0.000 0.452 235 V N -0.532 119.425 119.914 0.071 0.000 3.129 235 V HA 0.084 4.239 4.120 0.059 0.000 0.259 235 V C 1.510 177.650 176.094 0.077 0.000 1.116 235 V CA 1.461 63.812 62.300 0.086 0.000 1.127 235 V CB 0.678 32.559 31.823 0.096 0.000 0.742 235 V HN 0.655 nan 8.190 nan 0.000 0.474 236 G N -1.302 107.532 108.800 0.057 0.000 3.254 236 G HA2 0.022 4.018 3.960 0.059 0.000 0.219 236 G HA3 0.022 4.018 3.960 0.059 0.000 0.219 236 G C 0.354 175.270 174.900 0.027 0.000 0.964 236 G CA -0.015 45.112 45.100 0.045 0.000 0.823 236 G HN 0.755 nan 8.290 nan 0.000 0.579 237 A N 1.443 124.273 122.820 0.017 0.000 2.524 237 A HA 0.527 4.882 4.320 0.059 0.000 0.250 237 A C 1.692 179.267 177.584 -0.015 0.000 1.078 237 A CA 1.566 53.598 52.037 -0.007 0.000 0.761 237 A CB 0.206 19.187 19.000 -0.031 0.000 1.012 237 A HN 1.208 nan 8.150 nan 0.000 0.500 238 T N 0.172 114.715 114.554 -0.017 0.000 3.043 238 T HA 0.193 4.579 4.350 0.059 0.000 0.263 238 T C 0.465 175.141 174.700 -0.040 0.000 1.094 238 T CA 1.255 63.345 62.100 -0.017 0.000 1.127 238 T CB -0.073 68.793 68.868 -0.003 0.000 0.905 238 T HN 0.712 nan 8.240 nan 0.000 0.490 239 E N -1.384 118.772 120.200 -0.073 0.000 2.430 239 E HA 0.643 5.028 4.350 0.059 0.000 0.279 239 E C -1.885 174.587 176.600 -0.214 0.000 1.003 239 E CA -0.825 55.505 56.400 -0.116 0.000 0.801 239 E CB 2.486 32.128 29.700 -0.097 0.000 1.313 239 E HN 0.165 nan 8.360 nan 0.000 0.459 240 C N 1.788 120.885 119.300 -0.340 0.000 2.516 240 C HA 0.635 5.130 4.460 0.059 0.000 0.338 240 C C -1.042 173.568 174.990 -0.634 0.000 1.132 240 C CA -0.745 57.856 59.018 -0.695 0.000 1.310 240 C CB 0.698 27.673 27.740 -1.274 0.000 1.898 240 C HN 0.522 nan 8.230 nan 0.000 0.452 241 V N 2.523 122.189 119.914 -0.413 0.000 2.628 241 V HA 0.734 4.890 4.120 0.059 0.000 0.306 241 V C -0.696 175.509 176.094 0.186 0.000 1.045 241 V CA -0.295 61.976 62.300 -0.048 0.000 0.905 241 V CB 1.943 33.782 31.823 0.026 0.000 0.997 241 V HN 0.814 nan 8.190 nan 0.000 0.436 242 N N 5.431 124.369 118.700 0.397 0.000 2.501 242 N HA 0.547 5.323 4.740 0.059 0.000 0.245 242 N C -1.868 173.859 175.510 0.362 0.000 0.974 242 N CA -2.441 50.863 53.050 0.424 0.000 0.941 242 N CB 1.806 40.538 38.487 0.408 0.000 1.122 242 N HN 0.433 nan 8.380 nan 0.000 0.507 243 P HA -0.168 nan 4.420 nan 0.000 0.220 243 P C 0.875 178.336 177.300 0.268 0.000 1.144 243 P CA 1.122 64.386 63.100 0.273 0.000 0.800 243 P CB 0.393 32.196 31.700 0.171 0.000 0.772 244 Q N -0.619 119.294 119.800 0.188 0.000 2.369 244 Q HA -0.110 4.266 4.340 0.059 0.000 0.206 244 Q C 1.180 177.221 176.000 0.068 0.000 0.963 244 Q CA 1.077 56.948 55.803 0.113 0.000 0.894 244 Q CB -0.325 28.456 28.738 0.072 0.000 0.965 244 Q HN 0.215 nan 8.270 nan 0.000 0.475 245 D N -1.199 119.217 120.400 0.028 0.000 2.333 245 D HA -0.042 4.633 4.640 0.059 0.000 0.208 245 D C -0.363 175.765 176.300 -0.287 0.000 0.984 245 D CA 0.426 54.327 54.000 -0.165 0.000 0.873 245 D CB 0.167 40.762 40.800 -0.341 0.000 0.935 245 D HN 0.226 nan 8.370 nan 0.000 0.521 246 Y N 0.722 121.042 120.300 0.034 0.000 2.354 246 Y HA 0.262 4.848 4.550 0.059 0.000 0.322 246 Y C 1.586 177.500 175.900 0.024 0.000 1.253 246 Y CA -0.431 57.684 58.100 0.026 0.000 1.272 246 Y CB 1.105 39.581 38.460 0.025 0.000 1.255 246 Y HN -0.412 nan 8.280 nan 0.000 0.500 247 K N 1.203 121.703 120.400 0.167 0.000 2.410 247 K HA 0.118 4.474 4.320 0.059 0.000 0.200 247 K C -0.517 176.143 176.600 0.100 0.000 1.023 247 K CA 0.071 56.417 56.287 0.099 0.000 1.149 247 K CB 0.194 32.731 32.500 0.062 0.000 0.859 247 K HN 0.543 nan 8.250 nan 0.000 0.514 248 K N -0.245 120.232 120.400 0.129 0.000 2.509 248 K HA 0.445 4.800 4.320 0.059 0.000 0.266 248 K C -3.179 173.456 176.600 0.059 0.000 0.987 248 K CA -2.379 53.953 56.287 0.075 0.000 0.868 248 K CB 0.975 33.507 32.500 0.053 0.000 1.421 248 K HN -0.343 nan 8.250 nan 0.000 0.444 249 P HA -0.024 nan 4.420 nan 0.000 0.264 249 P C 1.051 178.337 177.300 -0.024 0.000 1.193 249 P CA -0.481 62.628 63.100 0.016 0.000 0.763 249 P CB 0.226 31.930 31.700 0.008 0.000 0.810 250 I N 2.581 123.140 120.570 -0.019 0.000 2.700 250 I HA -0.210 3.996 4.170 0.059 0.000 0.261 250 I C 1.495 177.589 176.117 -0.038 0.000 1.219 250 I CA 1.449 62.696 61.300 -0.088 0.000 1.463 250 I CB -1.606 36.365 38.000 -0.049 0.000 1.092 250 I HN 0.348 nan 8.210 nan 0.000 0.452 251 Q N 1.992 121.798 119.800 0.010 0.000 2.170 251 Q HA -0.198 4.177 4.340 0.059 0.000 0.203 251 Q C 1.668 177.646 176.000 -0.038 0.000 0.976 251 Q CA 1.674 57.481 55.803 0.007 0.000 0.858 251 Q CB -0.751 27.979 28.738 -0.014 0.000 0.907 251 Q HN 0.673 nan 8.270 nan 0.000 0.433 252 E N 0.899 121.067 120.200 -0.052 0.000 2.016 252 E HA -0.106 4.279 4.350 0.059 0.000 0.190 252 E C 2.252 178.798 176.600 -0.090 0.000 0.985 252 E CA 1.255 57.618 56.400 -0.061 0.000 0.802 252 E CB -0.079 29.593 29.700 -0.046 0.000 0.762 252 E HN 0.273 nan 8.360 nan 0.000 0.448 253 V N 1.081 120.906 119.914 -0.148 0.000 2.392 253 V HA -0.231 3.924 4.120 0.059 0.000 0.249 253 V C 1.939 177.920 176.094 -0.189 0.000 1.059 253 V CA 1.515 63.673 62.300 -0.237 0.000 1.051 253 V CB -0.386 31.102 31.823 -0.559 0.000 0.658 253 V HN 0.233 nan 8.190 nan 0.000 0.455 254 L N 1.159 122.289 121.223 -0.156 0.000 2.072 254 L HA -0.086 4.290 4.340 0.059 0.000 0.205 254 L C 2.960 179.788 176.870 -0.071 0.000 1.079 254 L CA 2.527 57.304 54.840 -0.104 0.000 0.752 254 L CB -1.574 40.453 42.059 -0.054 0.000 0.906 254 L HN 0.700 nan 8.230 nan 0.000 0.436 255 T N -3.473 111.042 114.554 -0.065 0.000 2.867 255 T HA -0.164 4.221 4.350 0.059 0.000 0.268 255 T C 1.569 176.234 174.700 -0.058 0.000 1.057 255 T CA 0.934 62.996 62.100 -0.063 0.000 1.136 255 T CB -0.233 68.594 68.868 -0.068 0.000 0.874 255 T HN 0.360 nan 8.240 nan 0.000 0.466 256 E N 0.902 121.068 120.200 -0.058 0.000 2.107 256 E HA 0.023 4.408 4.350 0.059 0.000 0.191 256 E C 2.219 178.796 176.600 -0.038 0.000 0.982 256 E CA 1.034 57.408 56.400 -0.044 0.000 0.809 256 E CB -0.270 29.407 29.700 -0.038 0.000 0.756 256 E HN 0.556 nan 8.360 nan 0.000 0.459 257 M N 0.552 120.123 119.600 -0.048 0.000 2.200 257 M HA -0.088 4.427 4.480 0.059 0.000 0.265 257 M C 2.234 178.517 176.300 -0.028 0.000 1.066 257 M CA 1.288 56.566 55.300 -0.037 0.000 1.127 257 M CB 0.023 32.593 32.600 -0.050 0.000 1.379 257 M HN 0.011 nan 8.290 nan 0.000 0.420 258 S N -0.696 114.984 115.700 -0.034 0.000 2.593 258 S HA 0.113 4.619 4.470 0.059 0.000 0.217 258 S C 0.149 174.734 174.600 -0.024 0.000 0.966 258 S CA -0.255 57.930 58.200 -0.025 0.000 0.914 258 S CB -0.882 62.300 63.200 -0.029 0.000 0.776 258 S HN 0.577 nan 8.310 nan 0.000 0.523 259 N N 1.178 119.862 118.700 -0.028 0.000 2.641 259 N HA -0.156 4.619 4.740 0.059 0.000 0.267 259 N C 0.651 176.140 175.510 -0.035 0.000 1.087 259 N CA 0.155 53.190 53.050 -0.025 0.000 0.731 259 N CB -1.249 37.231 38.487 -0.012 0.000 0.886 259 N HN 0.770 nan 8.380 nan 0.000 0.547 260 G N -1.205 107.562 108.800 -0.054 0.000 2.481 260 G HA2 0.216 4.212 3.960 0.059 0.000 0.200 260 G HA3 0.216 4.212 3.960 0.059 0.000 0.200 260 G C 0.373 175.204 174.900 -0.115 0.000 1.012 260 G CA 0.133 45.184 45.100 -0.082 0.000 0.676 260 G HN 1.440 nan 8.290 nan 0.000 0.488 261 G N -1.528 107.212 108.800 -0.098 0.000 2.375 261 G HA2 0.500 4.496 3.960 0.059 0.000 0.663 261 G HA3 0.500 4.496 3.960 0.059 0.000 0.663 261 G C 0.074 174.916 174.900 -0.098 0.000 1.391 261 G CA 0.364 45.400 45.100 -0.107 0.000 0.949 261 G HN 1.915 nan 8.290 nan 0.000 0.646 262 V N -0.974 118.894 119.914 -0.077 0.000 3.051 262 V HA 0.481 4.637 4.120 0.059 0.000 0.306 262 V C 1.062 177.082 176.094 -0.123 0.000 1.083 262 V CA 0.984 63.253 62.300 -0.053 0.000 1.104 262 V CB 1.418 33.240 31.823 -0.002 0.000 1.027 262 V HN 0.710 nan 8.190 nan 0.000 0.483 263 D N 1.279 121.592 120.400 -0.145 0.000 2.194 263 D HA 0.129 4.805 4.640 0.059 0.000 0.204 263 D C -0.059 175.729 176.300 -0.853 0.000 0.964 263 D CA 1.744 55.474 54.000 -0.451 0.000 0.846 263 D CB 0.105 40.631 40.800 -0.458 0.000 0.962 263 D HN 0.622 nan 8.370 nan 0.000 0.490 264 F N -0.469 119.450 119.950 -0.053 0.000 2.596 264 F HA 0.245 4.808 4.527 0.060 0.000 0.311 264 F C -0.133 175.507 175.800 -0.266 0.000 1.116 264 F CA -1.159 56.714 58.000 -0.212 0.000 0.957 264 F CB 1.829 40.689 39.000 -0.234 0.000 1.250 264 F HN -0.352 nan 8.300 nan 0.000 0.444 265 S N 1.332 116.890 115.700 -0.237 0.000 2.568 265 S HA 0.882 5.388 4.470 0.059 0.000 0.293 265 S C -1.439 172.907 174.600 -0.423 0.000 1.089 265 S CA -0.687 57.447 58.200 -0.110 0.000 0.945 265 S CB 1.706 64.937 63.200 0.052 0.000 1.077 265 S HN 0.403 nan 8.310 nan 0.000 0.485 266 F N 0.818 120.919 119.950 0.252 0.000 2.539 266 F HA 0.466 5.029 4.527 0.060 0.000 0.318 266 F C 0.298 176.234 175.800 0.227 0.000 1.135 266 F CA -0.567 57.545 58.000 0.187 0.000 0.915 266 F CB 2.017 41.094 39.000 0.129 0.000 1.176 266 F HN 0.613 nan 8.300 nan 0.000 0.440 267 E N 3.273 123.641 120.200 0.280 0.000 2.070 267 E HA 0.208 4.594 4.350 0.059 0.000 0.261 267 E C 0.026 176.744 176.600 0.197 0.000 0.926 267 E CA -0.054 56.458 56.400 0.187 0.000 0.760 267 E CB 1.596 31.325 29.700 0.048 0.000 1.133 267 E HN 0.611 nan 8.360 nan 0.000 0.420 268 V N 3.510 123.560 119.914 0.225 0.000 3.342 268 V HA 0.209 4.365 4.120 0.059 0.000 0.322 268 V C 1.041 177.222 176.094 0.145 0.000 1.370 268 V CA 0.218 62.617 62.300 0.166 0.000 1.170 268 V CB -0.530 31.377 31.823 0.141 0.000 1.101 268 V HN 0.540 nan 8.190 nan 0.000 0.442 269 I N 1.013 121.671 120.570 0.148 0.000 2.810 269 I HA 0.475 4.681 4.170 0.059 0.000 0.262 269 I C 2.023 178.204 176.117 0.106 0.000 1.131 269 I CA 1.041 62.419 61.300 0.129 0.000 1.453 269 I CB -0.167 37.916 38.000 0.139 0.000 1.161 269 I HN 0.465 nan 8.210 nan 0.000 0.444 270 G N 1.722 110.576 108.800 0.090 0.000 2.148 270 G HA2 -0.169 3.827 3.960 0.059 0.000 0.203 270 G HA3 -0.169 3.827 3.960 0.059 0.000 0.203 270 G C 0.117 175.046 174.900 0.049 0.000 0.993 270 G CA -0.603 44.535 45.100 0.063 0.000 0.661 270 G HN 0.139 nan 8.290 nan 0.000 0.518 271 R N 0.214 120.748 120.500 0.058 0.000 2.390 271 R HA 0.494 4.869 4.340 0.059 0.000 0.291 271 R C 1.611 177.933 176.300 0.036 0.000 1.070 271 R CA -0.488 55.641 56.100 0.049 0.000 1.014 271 R CB 0.899 31.236 30.300 0.063 0.000 1.007 271 R HN 0.231 nan 8.270 nan 0.000 0.466 272 L N 1.779 123.021 121.223 0.031 0.000 2.017 272 L HA -0.270 4.105 4.340 0.059 0.000 0.208 272 L C 1.965 178.859 176.870 0.039 0.000 1.073 272 L CA 1.706 56.566 54.840 0.034 0.000 0.745 272 L CB -0.421 41.654 42.059 0.026 0.000 0.894 272 L HN 0.665 nan 8.230 nan 0.000 0.432 273 D N -1.223 119.195 120.400 0.029 0.000 2.097 273 D HA -0.194 4.481 4.640 0.059 0.000 0.195 273 D C 1.845 178.141 176.300 -0.007 0.000 0.989 273 D CA 1.981 55.992 54.000 0.018 0.000 0.827 273 D CB -1.022 39.794 40.800 0.025 0.000 0.966 273 D HN 0.168 nan 8.370 nan 0.000 0.456 274 T N 0.142 114.693 114.554 -0.005 0.000 2.881 274 T HA -0.067 4.318 4.350 0.059 0.000 0.270 274 T C 2.013 176.611 174.700 -0.170 0.000 1.068 274 T CA 1.115 63.170 62.100 -0.074 0.000 1.131 274 T CB -0.259 68.621 68.868 0.019 0.000 0.871 274 T HN 0.136 nan 8.240 nan 0.000 0.479 275 M N 0.320 119.900 119.600 -0.032 0.000 2.132 275 M HA -0.075 4.441 4.480 0.059 0.000 0.263 275 M C 2.318 178.665 176.300 0.079 0.000 1.065 275 M CA 1.307 56.656 55.300 0.081 0.000 1.122 275 M CB -0.268 32.445 32.600 0.188 0.000 1.365 275 M HN 0.099 nan 8.290 nan 0.000 0.411 276 V N -0.519 119.404 119.914 0.014 0.000 2.323 276 V HA -0.224 3.931 4.120 0.059 0.000 0.244 276 V C 2.229 178.200 176.094 -0.205 0.000 1.041 276 V CA 2.158 64.393 62.300 -0.108 0.000 1.025 276 V CB -1.111 30.689 31.823 -0.039 0.000 0.656 276 V HN 0.488 nan 8.190 nan 0.000 0.451 277 T N 0.923 115.367 114.554 -0.183 0.000 2.635 277 T HA -0.261 4.125 4.350 0.059 0.000 0.267 277 T C 2.061 176.563 174.700 -0.331 0.000 1.040 277 T CA 1.966 63.941 62.100 -0.208 0.000 1.156 277 T CB -0.561 68.229 68.868 -0.131 0.000 0.863 277 T HN 0.570 nan 8.240 nan 0.000 0.430 278 A N 1.141 123.586 122.820 -0.626 0.000 1.972 278 A HA 0.017 4.372 4.320 0.059 0.000 0.219 278 A C 2.310 179.691 177.584 -0.339 0.000 1.169 278 A CA 1.035 52.667 52.037 -0.675 0.000 0.635 278 A CB -0.823 17.671 19.000 -0.843 0.000 0.810 278 A HN 0.473 nan 8.150 nan 0.000 0.446 279 L N -0.249 120.745 121.223 -0.383 0.000 2.017 279 L HA -0.157 4.218 4.340 0.059 0.000 0.208 279 L C 2.534 179.184 176.870 -0.366 0.000 1.073 279 L CA 2.189 56.719 54.840 -0.516 0.000 0.745 279 L CB -0.470 41.063 42.059 -0.875 0.000 0.894 279 L HN 0.402 nan 8.230 nan 0.000 0.432 280 S N -0.489 115.037 115.700 -0.290 0.000 2.383 280 S HA -0.189 4.317 4.470 0.059 0.000 0.227 280 S C 1.866 176.376 174.600 -0.150 0.000 1.026 280 S CA 1.234 59.310 58.200 -0.206 0.000 0.981 280 S CB -0.627 62.478 63.200 -0.157 0.000 0.818 280 S HN 0.792 nan 8.310 nan 0.000 0.472 281 C N 0.645 119.882 119.300 -0.105 0.000 2.539 281 C HA 0.411 4.906 4.460 0.059 0.000 0.271 281 C C 1.129 176.076 174.990 -0.073 0.000 1.412 281 C CA -1.620 57.373 59.018 -0.042 0.000 1.729 281 C CB -2.384 25.406 27.740 0.084 0.000 1.739 281 C HN 0.454 nan 8.230 nan 0.000 0.570 282 C N 2.423 121.643 119.300 -0.133 0.000 2.401 282 C HA 0.322 4.818 4.460 0.059 0.000 0.365 282 C C 0.658 175.506 174.990 -0.237 0.000 1.250 282 C CA -0.049 58.861 59.018 -0.179 0.000 2.131 282 C CB 0.378 27.988 27.740 -0.217 0.000 2.445 282 C HN 0.669 nan 8.230 nan 0.000 0.550 283 Q N 3.126 122.743 119.800 -0.306 0.000 2.264 283 Q HA -0.063 4.313 4.340 0.059 0.000 0.296 283 Q C 1.387 177.116 176.000 -0.451 0.000 1.103 283 Q CA 0.749 56.278 55.803 -0.457 0.000 0.967 283 Q CB 0.501 28.741 28.738 -0.829 0.000 1.090 283 Q HN 0.972 nan 8.270 nan 0.000 0.379 284 E N 3.951 123.941 120.200 -0.351 0.000 2.130 284 E HA -0.254 4.132 4.350 0.059 0.000 0.196 284 E C 0.847 177.289 176.600 -0.263 0.000 0.998 284 E CA 1.561 57.802 56.400 -0.266 0.000 0.806 284 E CB 0.105 29.686 29.700 -0.199 0.000 0.738 284 E HN 0.650 nan 8.360 nan 0.000 0.459 285 A N 0.041 122.657 122.820 -0.340 0.000 1.984 285 A HA -0.037 4.319 4.320 0.059 0.000 0.214 285 A C 1.019 178.532 177.584 -0.117 0.000 1.173 285 A CA 1.060 52.968 52.037 -0.215 0.000 0.673 285 A CB -0.148 18.771 19.000 -0.135 0.000 0.830 285 A HN 0.605 nan 8.150 nan 0.000 0.453 286 Y N -3.431 116.804 120.300 -0.108 0.000 2.954 286 Y HA 0.506 5.092 4.550 0.059 0.000 0.267 286 Y C 0.405 176.197 175.900 -0.179 0.000 1.093 286 Y CA -1.307 56.720 58.100 -0.121 0.000 1.257 286 Y CB -0.787 37.608 38.460 -0.108 0.000 1.317 286 Y HN 0.087 nan 8.280 nan 0.000 0.587 287 G N 1.271 109.924 108.800 -0.245 0.000 2.432 287 G HA2 0.493 4.489 3.960 0.059 0.000 0.257 287 G HA3 0.493 4.489 3.960 0.059 0.000 0.257 287 G C -1.032 173.767 174.900 -0.168 0.000 1.238 287 G CA -0.322 44.632 45.100 -0.244 0.000 0.838 287 G HN 0.127 nan 8.290 nan 0.000 0.547 288 V N 1.132 120.942 119.914 -0.173 0.000 2.448 288 V HA 0.551 4.707 4.120 0.059 0.000 0.295 288 V C 0.152 176.208 176.094 -0.064 0.000 1.025 288 V CA -0.722 61.554 62.300 -0.041 0.000 0.859 288 V CB 1.648 33.540 31.823 0.114 0.000 0.988 288 V HN 0.742 nan 8.190 nan 0.000 0.431 289 S N 3.765 119.438 115.700 -0.046 0.000 2.454 289 S HA 0.773 5.278 4.470 0.059 0.000 0.306 289 S C -0.826 173.836 174.600 0.104 0.000 1.100 289 S CA -0.433 57.738 58.200 -0.048 0.000 1.087 289 S CB 1.387 64.524 63.200 -0.105 0.000 1.019 289 S HN 0.486 nan 8.310 nan 0.000 0.480 290 V N 6.274 126.174 119.914 -0.024 0.000 2.495 290 V HA 0.506 4.661 4.120 0.059 0.000 0.298 290 V C -0.232 175.957 176.094 0.159 0.000 1.031 290 V CA -0.694 61.663 62.300 0.095 0.000 0.871 290 V CB 1.704 33.603 31.823 0.126 0.000 0.988 290 V HN 0.846 nan 8.190 nan 0.000 0.432 291 I N 4.523 125.150 120.570 0.096 0.000 2.301 291 I HA 0.173 4.378 4.170 0.059 0.000 0.292 291 I C 0.952 177.099 176.117 0.049 0.000 1.046 291 I CA 0.046 61.372 61.300 0.043 0.000 1.282 291 I CB 1.740 39.668 38.000 -0.120 0.000 1.409 291 I HN 0.466 nan 8.210 nan 0.000 0.484 292 V N 5.854 125.825 119.914 0.096 0.000 2.725 292 V HA 0.206 4.362 4.120 0.059 0.000 0.247 292 V C 0.996 177.127 176.094 0.062 0.000 1.058 292 V CA 0.761 63.111 62.300 0.083 0.000 1.080 292 V CB -0.208 31.677 31.823 0.104 0.000 0.713 292 V HN 0.858 nan 8.190 nan 0.000 0.465 293 G N -1.199 107.633 108.800 0.055 0.000 2.673 293 G HA2 0.547 4.543 3.960 0.059 0.000 0.292 293 G HA3 0.547 4.543 3.960 0.059 0.000 0.292 293 G C -2.137 172.776 174.900 0.022 0.000 1.450 293 G CA -0.103 45.026 45.100 0.048 0.000 0.837 293 G HN 0.148 nan 8.290 nan 0.000 0.505 294 V N 1.738 121.653 119.914 0.002 0.000 2.711 294 V HA 0.747 4.903 4.120 0.059 0.000 0.304 294 V C -2.331 173.737 176.094 -0.042 0.000 1.097 294 V CA -1.707 60.577 62.300 -0.027 0.000 0.906 294 V CB 2.319 34.101 31.823 -0.068 0.000 1.015 294 V HN 0.753 nan 8.190 nan 0.000 0.427 295 P HA 0.265 nan 4.420 nan 0.000 0.267 295 P C -2.321 174.868 177.300 -0.186 0.000 1.200 295 P CA -1.108 61.885 63.100 -0.178 0.000 0.772 295 P CB 0.313 31.931 31.700 -0.137 0.000 0.855 296 P HA -0.104 nan 4.420 nan 0.000 0.239 296 P C 0.328 177.560 177.300 -0.113 0.000 1.184 296 P CA 1.100 64.108 63.100 -0.153 0.000 0.760 296 P CB 0.081 31.698 31.700 -0.138 0.000 0.884 297 D N -1.076 119.248 120.400 -0.126 0.000 2.538 297 D HA 0.013 4.689 4.640 0.059 0.000 0.231 297 D C 0.142 176.410 176.300 -0.054 0.000 1.229 297 D CA -0.284 53.673 54.000 -0.072 0.000 0.828 297 D CB -0.254 40.510 40.800 -0.061 0.000 1.035 297 D HN 0.026 nan 8.370 nan 0.000 0.495 298 S N -0.722 114.941 115.700 -0.061 0.000 2.576 298 S HA 0.279 4.784 4.470 0.059 0.000 0.276 298 S C 0.260 174.838 174.600 -0.036 0.000 1.339 298 S CA -0.464 57.709 58.200 -0.045 0.000 1.039 298 S CB 1.989 65.159 63.200 -0.051 0.000 0.902 298 S HN 0.233 nan 8.310 nan 0.000 0.516 299 Q N 0.725 120.510 119.800 -0.025 0.000 2.207 299 Q HA 0.408 4.784 4.340 0.059 0.000 0.237 299 Q C -0.634 175.354 176.000 -0.020 0.000 0.998 299 Q CA -1.004 54.788 55.803 -0.019 0.000 0.951 299 Q CB 0.656 29.389 28.738 -0.009 0.000 1.213 299 Q HN 0.760 nan 8.270 nan 0.000 0.499 300 N N 0.617 119.309 118.700 -0.014 0.000 2.518 300 N HA 0.204 4.979 4.740 0.059 0.000 0.266 300 N C -1.055 174.457 175.510 0.004 0.000 1.196 300 N CA -0.121 52.923 53.050 -0.010 0.000 0.947 300 N CB 0.306 38.789 38.487 -0.006 0.000 1.098 300 N HN 0.261 nan 8.380 nan 0.000 0.450 301 L N -1.448 119.783 121.223 0.014 0.000 2.352 301 L HA 0.736 5.111 4.340 0.059 0.000 0.269 301 L C 0.342 177.241 176.870 0.050 0.000 1.034 301 L CA -0.793 54.072 54.840 0.041 0.000 0.806 301 L CB 1.041 43.141 42.059 0.069 0.000 1.244 301 L HN 0.296 nan 8.230 nan 0.000 0.447 302 S N 2.532 118.260 115.700 0.047 0.000 2.437 302 S HA 0.835 5.341 4.470 0.059 0.000 0.305 302 S C -0.537 174.087 174.600 0.041 0.000 1.109 302 S CA -0.640 57.582 58.200 0.036 0.000 1.099 302 S CB 0.332 63.544 63.200 0.020 0.000 1.004 302 S HN 0.845 nan 8.310 nan 0.000 0.475 303 M N 4.349 123.973 119.600 0.039 0.000 2.578 303 M HA 0.439 4.954 4.480 0.059 0.000 0.276 303 M C -2.086 174.213 176.300 -0.002 0.000 1.245 303 M CA -0.607 54.703 55.300 0.017 0.000 0.871 303 M CB 2.095 34.742 32.600 0.078 0.000 1.722 303 M HN 0.661 nan 8.290 nan 0.000 0.473 304 N N 3.904 122.583 118.700 -0.036 0.000 2.437 304 N HA 0.404 5.179 4.740 0.059 0.000 0.259 304 N C -2.109 173.371 175.510 -0.050 0.000 0.983 304 N CA -1.539 51.488 53.050 -0.038 0.000 0.937 304 N CB 1.681 40.140 38.487 -0.047 0.000 1.122 304 N HN 0.377 nan 8.380 nan 0.000 0.499 305 P HA -0.145 nan 4.420 nan 0.000 0.223 305 P C 1.329 178.601 177.300 -0.045 0.000 1.144 305 P CA 0.784 63.870 63.100 -0.024 0.000 0.783 305 P CB 0.356 32.053 31.700 -0.005 0.000 0.771 306 M N -0.817 118.752 119.600 -0.052 0.000 2.358 306 M HA -0.070 4.446 4.480 0.059 0.000 0.264 306 M C 1.931 178.179 176.300 -0.085 0.000 1.064 306 M CA 1.318 56.582 55.300 -0.059 0.000 1.093 306 M CB -0.845 31.722 32.600 -0.054 0.000 1.401 306 M HN -0.175 nan 8.290 nan 0.000 0.440 307 L N -1.076 120.079 121.223 -0.114 0.000 2.131 307 L HA -0.219 4.157 4.340 0.059 0.000 0.210 307 L C 1.955 178.727 176.870 -0.163 0.000 1.092 307 L CA 1.012 55.754 54.840 -0.163 0.000 0.759 307 L CB -0.614 41.307 42.059 -0.230 0.000 0.903 307 L HN 0.374 nan 8.230 nan 0.000 0.435 308 L N -1.410 119.738 121.223 -0.126 0.000 2.249 308 L HA -0.113 4.262 4.340 0.059 0.000 0.207 308 L C 2.399 179.230 176.870 -0.065 0.000 1.090 308 L CA 0.106 54.891 54.840 -0.093 0.000 0.802 308 L CB -0.220 41.812 42.059 -0.045 0.000 0.947 308 L HN 0.190 nan 8.230 nan 0.000 0.453 309 L N 0.204 121.392 121.223 -0.058 0.000 2.043 309 L HA -0.243 4.133 4.340 0.059 0.000 0.212 309 L C 2.693 179.534 176.870 -0.049 0.000 1.075 309 L CA 1.996 56.809 54.840 -0.044 0.000 0.752 309 L CB -0.382 41.654 42.059 -0.039 0.000 0.891 309 L HN 0.231 nan 8.230 nan 0.000 0.432 310 S N -1.086 114.573 115.700 -0.067 0.000 2.382 310 S HA 0.038 4.544 4.470 0.059 0.000 0.228 310 S C 1.589 176.149 174.600 -0.066 0.000 1.027 310 S CA 1.075 59.232 58.200 -0.072 0.000 0.991 310 S CB -0.399 62.742 63.200 -0.098 0.000 0.823 310 S HN 0.668 nan 8.310 nan 0.000 0.469 311 G N 0.197 108.954 108.800 -0.071 0.000 3.732 311 G HA2 -0.017 3.979 3.960 0.059 0.000 0.220 311 G HA3 -0.017 3.979 3.960 0.059 0.000 0.220 311 G C -0.006 174.859 174.900 -0.059 0.000 0.903 311 G CA -0.833 44.237 45.100 -0.050 0.000 0.896 311 G HN 0.290 nan 8.290 nan 0.000 0.685 312 R N 0.980 121.420 120.500 -0.100 0.000 2.734 312 R HA 0.477 4.853 4.340 0.059 0.000 0.266 312 R C -0.312 175.952 176.300 -0.060 0.000 1.044 312 R CA 0.907 56.938 56.100 -0.116 0.000 1.128 312 R CB 0.361 30.551 30.300 -0.183 0.000 1.010 312 R HN 0.146 nan 8.270 nan 0.000 0.461 313 T N 1.452 115.984 114.554 -0.036 0.000 2.829 313 T HA 0.264 4.650 4.350 0.059 0.000 0.280 313 T C -1.270 173.485 174.700 0.092 0.000 0.999 313 T CA -0.574 61.547 62.100 0.036 0.000 0.983 313 T CB 1.099 69.999 68.868 0.054 0.000 0.968 313 T HN 0.405 nan 8.240 nan 0.000 0.446 314 W N 4.349 125.621 121.300 -0.045 0.000 2.475 314 W HA 0.527 5.223 4.660 0.060 0.000 0.320 314 W C -0.622 175.872 176.519 -0.041 0.000 1.022 314 W CA -1.460 55.854 57.345 -0.053 0.000 1.240 314 W CB 0.868 30.295 29.460 -0.055 0.000 1.328 314 W HN 0.555 nan 8.180 nan 0.000 0.439 315 K N 2.944 123.457 120.400 0.188 0.000 2.444 315 K HA 0.890 5.246 4.320 0.059 0.000 0.252 315 K C -0.178 176.380 176.600 -0.069 0.000 0.993 315 K CA -1.137 55.161 56.287 0.017 0.000 0.847 315 K CB 2.557 35.077 32.500 0.034 0.000 1.340 315 K HN 0.490 nan 8.250 nan 0.000 0.446 316 G N -0.406 108.332 108.800 -0.103 0.000 2.642 316 G HA2 0.820 4.815 3.960 0.059 0.000 0.293 316 G HA3 0.820 4.815 3.960 0.059 0.000 0.293 316 G C -1.668 173.172 174.900 -0.100 0.000 1.341 316 G CA -0.692 44.336 45.100 -0.121 0.000 0.916 316 G HN 0.675 nan 8.290 nan 0.000 0.474 317 A N -0.474 122.289 122.820 -0.095 0.000 2.586 317 A HA 0.732 5.088 4.320 0.059 0.000 0.291 317 A C -1.771 175.772 177.584 -0.069 0.000 1.062 317 A CA -0.546 51.435 52.037 -0.094 0.000 0.666 317 A CB 0.856 19.810 19.000 -0.076 0.000 1.281 317 A HN 0.784 nan 8.150 nan 0.000 0.421 318 I N 0.683 121.225 120.570 -0.048 0.000 2.436 318 I HA 0.531 4.737 4.170 0.059 0.000 0.289 318 I C -0.126 176.120 176.117 0.215 0.000 1.010 318 I CA -0.259 61.083 61.300 0.070 0.000 1.098 318 I CB 1.477 39.453 38.000 -0.040 0.000 1.266 318 I HN 0.853 nan 8.210 nan 0.000 0.434 319 F N 6.397 126.409 119.950 0.104 0.000 3.058 319 F HA -0.219 4.344 4.527 0.060 0.000 0.295 319 F C 1.110 176.984 175.800 0.123 0.000 0.875 319 F CA 0.734 58.793 58.000 0.099 0.000 1.150 319 F CB -1.304 37.625 39.000 -0.119 0.000 1.175 319 F HN 0.834 nan 8.300 nan 0.000 0.599 320 G N 0.125 108.845 108.800 -0.133 0.000 2.203 320 G HA2 0.107 4.103 3.960 0.059 0.000 0.263 320 G HA3 0.107 4.103 3.960 0.059 0.000 0.263 320 G C 2.317 176.881 174.900 -0.560 0.000 1.012 320 G CA 1.239 46.123 45.100 -0.360 0.000 0.749 320 G HN 2.369 nan 8.290 nan 0.000 0.512 321 G N -2.149 106.482 108.800 -0.283 0.000 2.184 321 G HA2 -0.221 3.775 3.960 0.059 0.000 0.264 321 G HA3 -0.221 3.775 3.960 0.059 0.000 0.264 321 G C 0.398 175.190 174.900 -0.180 0.000 0.975 321 G CA 0.550 45.517 45.100 -0.221 0.000 0.642 321 G HN 1.223 nan 8.290 nan 0.000 0.536 322 F N 0.986 120.889 119.950 -0.078 0.000 2.484 322 F HA 0.455 5.018 4.527 0.059 0.000 0.360 322 F C 1.197 177.065 175.800 0.113 0.000 1.101 322 F CA -0.257 57.723 58.000 -0.033 0.000 1.251 322 F CB 0.776 39.666 39.000 -0.182 0.000 1.132 322 F HN -0.114 nan 8.300 nan 0.000 0.570 323 K N 2.046 122.634 120.400 0.312 0.000 2.315 323 K HA 0.076 4.432 4.320 0.059 0.000 0.291 323 K C 1.190 177.939 176.600 0.249 0.000 1.074 323 K CA -0.035 56.381 56.287 0.215 0.000 0.936 323 K CB 0.620 33.211 32.500 0.151 0.000 1.049 323 K HN 0.828 nan 8.250 nan 0.000 0.471 324 S N 3.579 119.439 115.700 0.267 0.000 2.377 324 S HA -0.313 4.193 4.470 0.059 0.000 0.224 324 S C 1.873 176.559 174.600 0.143 0.000 1.042 324 S CA 1.404 59.761 58.200 0.262 0.000 1.086 324 S CB -0.163 63.052 63.200 0.024 0.000 0.995 324 S HN 0.659 nan 8.310 nan 0.000 0.428 325 K N 0.774 121.216 120.400 0.071 0.000 2.148 325 K HA -0.103 4.253 4.320 0.059 0.000 0.204 325 K C 1.632 178.260 176.600 0.048 0.000 1.050 325 K CA 1.532 57.844 56.287 0.041 0.000 0.942 325 K CB -0.224 32.285 32.500 0.015 0.000 0.724 325 K HN 0.378 nan 8.250 nan 0.000 0.446 326 D N -0.509 119.930 120.400 0.065 0.000 2.123 326 D HA -0.053 4.622 4.640 0.059 0.000 0.200 326 D C 1.775 178.107 176.300 0.054 0.000 0.976 326 D CA 1.067 55.103 54.000 0.060 0.000 0.831 326 D CB 0.095 40.942 40.800 0.078 0.000 0.974 326 D HN 0.077 nan 8.370 nan 0.000 0.469 327 S N -0.347 115.389 115.700 0.060 0.000 2.404 327 S HA -0.015 4.491 4.470 0.059 0.000 0.223 327 S C 2.319 176.863 174.600 -0.092 0.000 1.040 327 S CA 0.059 58.245 58.200 -0.023 0.000 0.957 327 S CB 0.031 63.195 63.200 -0.060 0.000 0.826 327 S HN 0.027 nan 8.310 nan 0.000 0.491 328 V N 3.287 123.197 119.914 -0.005 0.000 2.252 328 V HA -0.157 3.998 4.120 0.059 0.000 0.249 328 V C -0.749 175.344 176.094 -0.001 0.000 1.056 328 V CA 2.005 64.313 62.300 0.014 0.000 1.022 328 V CB -1.807 30.072 31.823 0.092 0.000 0.641 328 V HN 0.313 nan 8.190 nan 0.000 0.445 329 P HA -0.184 nan 4.420 nan 0.000 0.217 329 P C 1.602 178.910 177.300 0.013 0.000 1.151 329 P CA 1.575 64.682 63.100 0.011 0.000 0.849 329 P CB -0.052 31.657 31.700 0.015 0.000 0.787 330 K N -1.389 119.016 120.400 0.009 0.000 2.155 330 K HA -0.037 4.319 4.320 0.059 0.000 0.203 330 K C 1.761 178.392 176.600 0.051 0.000 1.052 330 K CA 0.831 57.134 56.287 0.027 0.000 0.948 330 K CB -0.484 32.035 32.500 0.031 0.000 0.728 330 K HN 0.031 nan 8.250 nan 0.000 0.448 331 L N 0.436 121.677 121.223 0.029 0.000 2.093 331 L HA -0.121 4.254 4.340 0.059 0.000 0.208 331 L C 2.121 179.079 176.870 0.147 0.000 1.085 331 L CA 1.319 56.243 54.840 0.141 0.000 0.755 331 L CB -0.655 41.404 42.059 -0.001 0.000 0.904 331 L HN -0.065 nan 8.230 nan 0.000 0.435 332 V N -0.327 119.617 119.914 0.051 0.000 2.358 332 V HA -0.242 3.914 4.120 0.059 0.000 0.246 332 V C 2.708 178.832 176.094 0.050 0.000 1.047 332 V CA 1.444 63.766 62.300 0.037 0.000 1.035 332 V CB -1.047 30.783 31.823 0.010 0.000 0.658 332 V HN 0.465 nan 8.190 nan 0.000 0.452 333 A N -0.031 122.803 122.820 0.024 0.000 1.940 333 A HA -0.260 4.096 4.320 0.059 0.000 0.219 333 A C 1.954 179.515 177.584 -0.039 0.000 1.176 333 A CA 2.121 54.157 52.037 -0.000 0.000 0.631 333 A CB -0.552 18.455 19.000 0.012 0.000 0.814 333 A HN 0.562 nan 8.150 nan 0.000 0.446 334 D N -1.467 118.915 120.400 -0.030 0.000 2.194 334 D HA -0.054 4.621 4.640 0.059 0.000 0.204 334 D C 1.576 177.635 176.300 -0.402 0.000 0.964 334 D CA 0.972 54.918 54.000 -0.091 0.000 0.846 334 D CB -0.358 40.518 40.800 0.127 0.000 0.962 334 D HN 0.557 nan 8.370 nan 0.000 0.490 335 F N 1.006 120.526 119.950 -0.718 0.000 2.163 335 F HA -0.103 4.460 4.527 0.060 0.000 0.297 335 F C 2.069 177.600 175.800 -0.449 0.000 1.094 335 F CA 0.893 58.345 58.000 -0.913 0.000 1.290 335 F CB -0.007 38.517 39.000 -0.793 0.000 1.017 335 F HN -0.238 nan 8.300 nan 0.000 0.483 336 M N 0.581 120.005 119.600 -0.293 0.000 2.279 336 M HA -0.077 4.439 4.480 0.059 0.000 0.264 336 M C 2.359 178.482 176.300 -0.295 0.000 1.062 336 M CA 1.324 56.452 55.300 -0.286 0.000 1.099 336 M CB -1.785 30.761 32.600 -0.091 0.000 1.394 336 M HN 0.371 nan 8.290 nan 0.000 0.426 337 A N -0.638 122.025 122.820 -0.261 0.000 2.119 337 A HA -0.054 4.301 4.320 0.059 0.000 0.217 337 A C 1.391 178.842 177.584 -0.222 0.000 1.153 337 A CA 1.259 53.181 52.037 -0.191 0.000 0.692 337 A CB -0.092 18.831 19.000 -0.128 0.000 0.799 337 A HN 0.427 nan 8.150 nan 0.000 0.458 338 K N -2.803 117.391 120.400 -0.343 0.000 3.425 338 K HA -0.150 4.206 4.320 0.059 0.000 0.288 338 K C 0.738 177.211 176.600 -0.212 0.000 1.373 338 K CA 1.219 57.325 56.287 -0.302 0.000 0.901 338 K CB -1.873 30.514 32.500 -0.188 0.000 1.490 338 K HN 0.511 nan 8.250 nan 0.000 0.484 339 K N 0.047 120.305 120.400 -0.236 0.000 1.965 339 K HA -0.020 4.336 4.320 0.059 0.000 0.220 339 K C 0.742 177.359 176.600 0.028 0.000 1.046 339 K CA 2.110 58.348 56.287 -0.083 0.000 0.974 339 K CB -0.075 32.381 32.500 -0.074 0.000 0.738 339 K HN 0.256 nan 8.250 nan 0.000 0.444 340 F N -1.326 118.654 119.950 0.051 0.000 2.509 340 F HA 0.723 5.285 4.527 0.059 0.000 0.334 340 F C -0.475 175.369 175.800 0.073 0.000 1.060 340 F CA -1.492 56.565 58.000 0.094 0.000 0.997 340 F CB 1.147 40.246 39.000 0.165 0.000 1.271 340 F HN 0.002 nan 8.300 nan 0.000 0.488 341 A N 1.437 124.451 122.820 0.322 0.000 2.337 341 A HA 0.733 5.088 4.320 0.059 0.000 0.331 341 A C -0.291 177.481 177.584 0.314 0.000 1.137 341 A CA -0.742 51.438 52.037 0.239 0.000 0.807 341 A CB 1.286 20.373 19.000 0.145 0.000 1.250 341 A HN 1.036 nan 8.150 nan 0.000 0.468 342 L N -0.051 121.344 121.223 0.285 0.000 2.717 342 L HA 0.103 4.478 4.340 0.059 0.000 0.239 342 L C 1.026 177.951 176.870 0.092 0.000 1.086 342 L CA 0.199 55.106 54.840 0.111 0.000 0.897 342 L CB 0.080 42.073 42.059 -0.110 0.000 1.214 342 L HN 0.756 nan 8.230 nan 0.000 0.508 343 D N 1.163 121.631 120.400 0.114 0.000 2.149 343 D HA -0.180 4.495 4.640 0.059 0.000 0.194 343 D C -0.868 175.470 176.300 0.064 0.000 1.001 343 D CA 1.491 55.537 54.000 0.077 0.000 0.849 343 D CB -1.286 39.556 40.800 0.071 0.000 0.939 343 D HN 0.227 nan 8.370 nan 0.000 0.449 344 P HA -0.093 nan 4.420 nan 0.000 0.220 344 P C 1.278 178.621 177.300 0.072 0.000 1.144 344 P CA 0.864 64.007 63.100 0.072 0.000 0.800 344 P CB -0.019 31.735 31.700 0.089 0.000 0.772 345 L N -1.818 119.454 121.223 0.081 0.000 2.249 345 L HA 0.081 4.456 4.340 0.059 0.000 0.207 345 L C 1.200 178.108 176.870 0.063 0.000 1.090 345 L CA 0.181 55.071 54.840 0.083 0.000 0.802 345 L CB -0.464 41.659 42.059 0.107 0.000 0.947 345 L HN -0.137 nan 8.230 nan 0.000 0.453 346 I N 0.366 120.964 120.570 0.047 0.000 2.421 346 I HA -0.054 4.152 4.170 0.059 0.000 0.291 346 I C 1.213 177.339 176.117 0.015 0.000 1.089 346 I CA 0.306 61.627 61.300 0.036 0.000 1.354 346 I CB 1.002 39.017 38.000 0.025 0.000 1.413 346 I HN -0.057 nan 8.210 nan 0.000 0.513 347 T N 4.135 118.706 114.554 0.029 0.000 3.010 347 T HA 0.200 4.586 4.350 0.059 0.000 0.257 347 T C -0.128 174.400 174.700 -0.287 0.000 1.020 347 T CA 0.257 62.309 62.100 -0.080 0.000 0.938 347 T CB -0.132 68.758 68.868 0.036 0.000 1.049 347 T HN 0.628 nan 8.240 nan 0.000 0.522 348 H N -0.831 118.233 119.070 -0.009 0.000 3.087 348 H HA 0.529 5.122 4.556 0.061 0.000 0.348 348 H C -1.537 173.778 175.328 -0.021 0.000 1.092 348 H CA -0.655 55.382 56.048 -0.018 0.000 1.285 348 H CB 1.838 31.582 29.762 -0.029 0.000 1.875 348 H HN -0.042 nan 8.280 nan 0.000 0.512 349 V N 4.945 124.913 119.914 0.089 0.000 2.443 349 V HA 0.400 4.556 4.120 0.059 0.000 0.293 349 V C -0.616 175.496 176.094 0.029 0.000 1.021 349 V CA -0.582 61.744 62.300 0.043 0.000 0.848 349 V CB 1.265 33.102 31.823 0.024 0.000 0.998 349 V HN 0.497 nan 8.190 nan 0.000 0.424 350 L N 6.212 127.437 121.223 0.002 0.000 2.354 350 L HA 0.652 5.027 4.340 0.059 0.000 0.269 350 L C -2.462 174.379 176.870 -0.048 0.000 1.005 350 L CA -1.981 52.844 54.840 -0.026 0.000 0.819 350 L CB 2.920 44.948 42.059 -0.052 0.000 1.311 350 L HN 0.353 nan 8.230 nan 0.000 0.423 351 P HA -0.020 nan 4.420 nan 0.000 0.271 351 P C 0.621 177.857 177.300 -0.107 0.000 1.218 351 P CA -0.205 62.864 63.100 -0.052 0.000 0.780 351 P CB 0.711 32.389 31.700 -0.035 0.000 0.901 352 F N 2.465 122.213 119.950 -0.337 0.000 2.287 352 F HA -0.193 4.370 4.527 0.059 0.000 0.301 352 F C 1.702 177.288 175.800 -0.357 0.000 1.069 352 F CA 1.504 59.202 58.000 -0.503 0.000 1.372 352 F CB -0.094 38.332 39.000 -0.958 0.000 1.056 352 F HN 0.274 nan 8.300 nan 0.000 0.523 353 E N 0.362 120.292 120.200 -0.450 0.000 2.347 353 E HA -0.135 4.251 4.350 0.059 0.000 0.196 353 E C 1.000 177.361 176.600 -0.397 0.000 1.008 353 E CA 0.698 56.807 56.400 -0.484 0.000 0.852 353 E CB -0.133 29.445 29.700 -0.205 0.000 0.783 353 E HN 0.443 nan 8.360 nan 0.000 0.505 354 K N 1.056 121.267 120.400 -0.315 0.000 2.827 354 K HA 0.171 4.526 4.320 0.059 0.000 0.222 354 K C 1.359 177.815 176.600 -0.239 0.000 1.114 354 K CA -0.239 55.916 56.287 -0.220 0.000 1.206 354 K CB 0.049 32.465 32.500 -0.141 0.000 1.035 354 K HN 0.058 nan 8.250 nan 0.000 0.464 355 I N 0.764 121.115 120.570 -0.364 0.000 2.069 355 I HA -0.423 3.783 4.170 0.059 0.000 0.237 355 I C 1.380 177.456 176.117 -0.067 0.000 1.053 355 I CA 1.641 62.729 61.300 -0.354 0.000 1.311 355 I CB 0.101 37.704 38.000 -0.662 0.000 1.030 355 I HN 0.426 nan 8.210 nan 0.000 0.398 356 N N 0.760 119.438 118.700 -0.037 0.000 2.258 356 N HA -0.248 4.528 4.740 0.059 0.000 0.187 356 N C 1.643 177.202 175.510 0.082 0.000 1.012 356 N CA 1.542 54.639 53.050 0.078 0.000 0.870 356 N CB -0.369 38.129 38.487 0.018 0.000 0.977 356 N HN 0.605 nan 8.380 nan 0.000 0.434 357 E N -0.132 120.069 120.200 0.002 0.000 2.158 357 E HA -0.016 4.370 4.350 0.059 0.000 0.191 357 E C 1.989 178.566 176.600 -0.039 0.000 0.982 357 E CA 0.536 56.923 56.400 -0.023 0.000 0.823 357 E CB -0.056 29.609 29.700 -0.058 0.000 0.766 357 E HN 0.375 nan 8.360 nan 0.000 0.468 358 G N 0.412 109.186 108.800 -0.042 0.000 2.402 358 G HA2 -0.220 3.775 3.960 0.059 0.000 0.216 358 G HA3 -0.220 3.775 3.960 0.059 0.000 0.216 358 G C 1.199 176.018 174.900 -0.136 0.000 1.162 358 G CA 0.172 45.199 45.100 -0.122 0.000 0.777 358 G HN 0.137 nan 8.290 nan 0.000 0.539 359 F N 1.419 121.318 119.950 -0.084 0.000 2.293 359 F HA 0.034 4.603 4.527 0.070 0.000 0.300 359 F C 2.295 178.076 175.800 -0.031 0.000 1.086 359 F CA 1.185 59.173 58.000 -0.019 0.000 1.375 359 F CB 0.119 39.165 39.000 0.077 0.000 1.045 359 F HN 0.069 nan 8.300 nan 0.000 0.516 360 D N -0.064 120.392 120.400 0.092 0.000 2.123 360 D HA -0.094 4.582 4.640 0.059 0.000 0.200 360 D C 2.508 178.786 176.300 -0.037 0.000 0.976 360 D CA 0.911 54.928 54.000 0.028 0.000 0.831 360 D CB -0.520 40.285 40.800 0.009 0.000 0.974 360 D HN 0.206 nan 8.370 nan 0.000 0.469 361 L N 0.316 121.477 121.223 -0.103 0.000 2.079 361 L HA -0.171 4.204 4.340 0.059 0.000 0.210 361 L C 2.350 179.133 176.870 -0.145 0.000 1.081 361 L CA 0.565 55.295 54.840 -0.182 0.000 0.752 361 L CB -0.227 41.619 42.059 -0.355 0.000 0.896 361 L HN 0.097 nan 8.230 nan 0.000 0.433 362 L N -0.330 120.807 121.223 -0.143 0.000 2.007 362 L HA -0.137 4.239 4.340 0.059 0.000 0.205 362 L C 2.712 179.547 176.870 -0.058 0.000 1.073 362 L CA 1.554 56.313 54.840 -0.135 0.000 0.744 362 L CB -0.432 41.478 42.059 -0.249 0.000 0.898 362 L HN 0.016 nan 8.230 nan 0.000 0.435 363 R N -0.928 119.561 120.500 -0.019 0.000 2.105 363 R HA -0.060 4.316 4.340 0.059 0.000 0.239 363 R C 0.661 176.970 176.300 0.014 0.000 1.135 363 R CA 1.292 57.405 56.100 0.022 0.000 0.967 363 R CB -0.328 30.011 30.300 0.063 0.000 0.861 363 R HN 0.413 nan 8.270 nan 0.000 0.442 364 S N -0.261 115.440 115.700 0.001 0.000 2.279 364 S HA 0.505 5.011 4.470 0.059 0.000 0.176 364 S C -0.423 174.173 174.600 -0.008 0.000 1.554 364 S CA 0.071 58.273 58.200 0.003 0.000 1.242 364 S CB 0.736 63.939 63.200 0.006 0.000 1.163 364 S HN 0.594 nan 8.310 nan 0.000 0.449 365 G N 2.520 111.317 108.800 -0.005 0.000 2.270 365 G HA2 0.166 4.161 3.960 0.059 0.000 0.268 365 G HA3 0.166 4.161 3.960 0.059 0.000 0.268 365 G C -1.525 173.375 174.900 0.001 0.000 1.312 365 G CA -0.540 44.557 45.100 -0.005 0.000 1.050 365 G HN 0.567 nan 8.290 nan 0.000 0.474 366 E N 0.224 120.432 120.200 0.013 0.000 2.063 366 E HA 0.632 5.018 4.350 0.059 0.000 0.265 366 E C -0.631 176.020 176.600 0.085 0.000 0.919 366 E CA -0.044 56.381 56.400 0.041 0.000 0.756 366 E CB 0.842 30.566 29.700 0.041 0.000 1.120 366 E HN 1.031 nan 8.360 nan 0.000 0.414 367 S N 6.593 122.335 115.700 0.070 0.000 2.511 367 S HA 0.280 4.786 4.470 0.059 0.000 0.233 367 S C 0.706 175.352 174.600 0.076 0.000 1.104 367 S CA -0.694 57.560 58.200 0.089 0.000 1.129 367 S CB -0.100 63.037 63.200 -0.106 0.000 1.159 367 S HN 0.456 nan 8.310 nan 0.000 0.451 368 I N 2.420 123.057 120.570 0.112 0.000 2.090 368 I HA 0.142 4.348 4.170 0.059 0.000 0.236 368 I C 1.181 177.335 176.117 0.062 0.000 1.064 368 I CA 1.331 62.676 61.300 0.076 0.000 1.324 368 I CB -0.384 37.662 38.000 0.077 0.000 1.044 368 I HN 0.508 nan 8.210 nan 0.000 0.399 369 R N -0.057 120.489 120.500 0.077 0.000 2.548 369 R HA 0.372 4.748 4.340 0.059 0.000 0.280 369 R C -1.309 175.032 176.300 0.069 0.000 1.061 369 R CA -0.476 55.654 56.100 0.051 0.000 0.915 369 R CB 1.497 31.829 30.300 0.054 0.000 1.210 369 R HN -0.039 nan 8.270 nan 0.000 0.442 370 T N 4.935 119.495 114.554 0.011 0.000 2.756 370 T HA 0.541 4.927 4.350 0.059 0.000 0.290 370 T C 0.378 175.072 174.700 -0.010 0.000 0.985 370 T CA -0.397 61.704 62.100 0.002 0.000 0.955 370 T CB 0.484 69.294 68.868 -0.098 0.000 0.930 370 T HN 0.288 nan 8.240 nan 0.000 0.451 371 I N 4.125 124.707 120.570 0.019 0.000 2.336 371 I HA 0.323 4.528 4.170 0.059 0.000 0.292 371 I C -0.663 175.459 176.117 0.008 0.000 0.991 371 I CA -0.909 60.406 61.300 0.024 0.000 1.227 371 I CB 1.531 39.551 38.000 0.034 0.000 1.366 371 I HN 0.277 nan 8.210 nan 0.000 0.466 372 L N 6.392 127.622 121.223 0.010 0.000 2.272 372 L HA 0.358 4.733 4.340 0.059 0.000 0.289 372 L C 0.484 177.355 176.870 0.000 0.000 1.032 372 L CA -0.063 54.753 54.840 -0.040 0.000 0.810 372 L CB 1.470 43.476 42.059 -0.089 0.000 1.205 372 L HN 0.643 nan 8.230 nan 0.000 0.422 373 T N 0.501 115.037 114.554 -0.030 0.000 2.859 373 T HA 0.685 5.071 4.350 0.059 0.000 0.281 373 T C 0.058 174.739 174.700 -0.032 0.000 1.005 373 T CA -0.544 61.587 62.100 0.052 0.000 1.025 373 T CB 0.890 69.792 68.868 0.057 0.000 0.977 373 T HN 0.066 nan 8.240 nan 0.000 0.458 374 F N 0.000 119.931 119.950 -0.032 0.000 2.286 374 F HA 0.000 4.561 4.527 0.056 0.000 0.279 374 F CA 0.000 57.951 58.000 -0.082 0.000 1.383 374 F CB 0.000 38.858 39.000 -0.237 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574