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 1hf3_1_B 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 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 T N 0.811 115.340 114.554 -0.041 0.000 3.040 2 T HA 0.674 5.063 4.350 0.066 0.000 0.250 2 T C 0.736 175.391 174.700 -0.075 0.000 1.058 2 T CA 0.602 62.655 62.100 -0.078 0.000 0.988 2 T CB 0.281 69.069 68.868 -0.134 0.000 0.993 2 T HN 0.821 nan 8.240 nan 0.000 0.519 3 A N 1.043 123.833 122.820 -0.049 0.000 2.546 3 A HA 0.498 4.858 4.320 0.066 0.000 0.243 3 A C 1.773 179.330 177.584 -0.044 0.000 1.063 3 A CA 0.389 52.401 52.037 -0.043 0.000 0.757 3 A CB -1.141 17.843 19.000 -0.028 0.000 0.991 3 A HN 1.456 nan 8.150 nan 0.000 0.503 4 G N 1.880 110.652 108.800 -0.047 0.000 2.179 4 G HA2 -0.234 3.766 3.960 0.066 0.000 0.260 4 G HA3 -0.234 3.766 3.960 0.066 0.000 0.260 4 G C 0.245 175.117 174.900 -0.047 0.000 0.977 4 G CA 0.939 46.013 45.100 -0.044 0.000 0.641 4 G HN 0.882 nan 8.290 nan 0.000 0.533 5 K N -0.321 120.045 120.400 -0.057 0.000 2.350 5 K HA 0.664 5.024 4.320 0.066 0.000 0.241 5 K C 0.086 176.642 176.600 -0.075 0.000 0.994 5 K CA -1.005 55.248 56.287 -0.057 0.000 0.839 5 K CB 2.616 35.082 32.500 -0.056 0.000 1.244 5 K HN 0.012 nan 8.250 nan 0.000 0.443 6 V N 2.607 122.484 119.914 -0.061 0.000 2.572 6 V HA 0.104 4.263 4.120 0.066 0.000 0.291 6 V C 0.301 176.342 176.094 -0.088 0.000 1.039 6 V CA 0.058 62.320 62.300 -0.062 0.000 1.055 6 V CB 0.118 31.922 31.823 -0.031 0.000 0.969 6 V HN 0.512 nan 8.190 nan 0.000 0.482 7 I N 5.090 125.585 120.570 -0.125 0.000 2.412 7 I HA 0.399 4.608 4.170 0.066 0.000 0.296 7 I C 0.107 176.184 176.117 -0.067 0.000 0.987 7 I CA -0.580 60.614 61.300 -0.176 0.000 1.180 7 I CB 1.519 39.256 38.000 -0.438 0.000 1.340 7 I HN 0.523 nan 8.210 nan 0.000 0.455 8 K N 5.808 126.192 120.400 -0.027 0.000 2.240 8 K HA 0.592 4.951 4.320 0.066 0.000 0.271 8 K C -0.886 175.761 176.600 0.077 0.000 1.018 8 K CA -0.450 55.860 56.287 0.039 0.000 0.874 8 K CB 1.210 33.733 32.500 0.039 0.000 1.098 8 K HN 0.772 nan 8.250 nan 0.000 0.458 9 C N -0.202 119.178 119.300 0.132 0.000 3.336 9 C HA 0.554 5.054 4.460 0.066 0.000 0.339 9 C C -1.192 173.913 174.990 0.192 0.000 1.468 9 C CA -1.403 57.729 59.018 0.190 0.000 1.287 9 C CB 0.863 28.789 27.740 0.311 0.000 1.682 9 C HN 0.696 nan 8.230 nan 0.000 0.451 10 K N 0.712 121.246 120.400 0.223 0.000 2.110 10 K HA 0.807 5.167 4.320 0.066 0.000 0.263 10 K C -0.322 176.474 176.600 0.327 0.000 0.975 10 K CA 0.152 56.596 56.287 0.262 0.000 0.895 10 K CB 1.768 34.458 32.500 0.318 0.000 1.060 10 K HN 1.118 nan 8.250 nan 0.000 0.448 11 A N 0.839 123.854 122.820 0.324 0.000 2.604 11 A HA 0.698 5.058 4.320 0.066 0.000 0.295 11 A C -1.678 176.062 177.584 0.260 0.000 1.067 11 A CA -0.837 51.400 52.037 0.334 0.000 0.683 11 A CB 1.610 20.651 19.000 0.070 0.000 1.281 11 A HN 0.655 nan 8.150 nan 0.000 0.407 12 A N 1.082 124.067 122.820 0.275 0.000 2.260 12 A HA 0.599 4.959 4.320 0.066 0.000 0.312 12 A C -0.423 177.207 177.584 0.076 0.000 1.321 12 A CA -0.309 51.766 52.037 0.064 0.000 0.928 12 A CB -0.139 18.744 19.000 -0.196 0.000 1.158 12 A HN 1.258 nan 8.150 nan 0.000 0.542 13 V N 3.652 123.561 119.914 -0.007 0.000 2.427 13 V HA 0.297 4.457 4.120 0.066 0.000 0.286 13 V C -0.195 175.776 176.094 -0.205 0.000 1.034 13 V CA -0.504 61.645 62.300 -0.251 0.000 0.893 13 V CB 1.372 32.841 31.823 -0.590 0.000 0.982 13 V HN 0.772 nan 8.190 nan 0.000 0.452 14 L N 4.715 125.807 121.223 -0.219 0.000 2.264 14 L HA 0.416 4.795 4.340 0.066 0.000 0.287 14 L C 0.055 176.746 176.870 -0.299 0.000 1.039 14 L CA 0.292 54.990 54.840 -0.236 0.000 0.829 14 L CB 0.647 42.578 42.059 -0.213 0.000 1.211 14 L HN 0.733 nan 8.230 nan 0.000 0.427 15 W N 3.101 124.363 121.300 -0.063 0.000 2.576 15 W HA 0.124 4.824 4.660 0.067 0.000 0.270 15 W C 0.562 177.053 176.519 -0.047 0.000 1.255 15 W CA 0.281 57.606 57.345 -0.034 0.000 1.314 15 W CB 0.374 29.816 29.460 -0.030 0.000 1.101 15 W HN 0.590 nan 8.180 nan 0.000 0.595 16 E N -0.937 119.325 120.200 0.103 0.000 2.388 16 E HA 0.168 4.558 4.350 0.066 0.000 0.280 16 E C -1.041 175.530 176.600 -0.047 0.000 1.019 16 E CA -0.881 55.543 56.400 0.041 0.000 0.806 16 E CB 0.875 30.619 29.700 0.073 0.000 1.246 16 E HN -0.078 nan 8.360 nan 0.000 0.443 17 E N 1.304 121.474 120.200 -0.050 0.000 2.436 17 E HA -0.016 4.374 4.350 0.066 0.000 0.262 17 E C -0.462 176.082 176.600 -0.092 0.000 1.063 17 E CA 0.395 56.747 56.400 -0.080 0.000 0.944 17 E CB 0.348 30.020 29.700 -0.048 0.000 0.950 17 E HN 0.523 nan 8.360 nan 0.000 0.444 18 K N 0.063 120.390 120.400 -0.122 0.000 3.130 18 K HA -0.187 4.173 4.320 0.066 0.000 0.282 18 K C -0.466 176.057 176.600 -0.128 0.000 1.145 18 K CA 0.806 57.027 56.287 -0.110 0.000 0.831 18 K CB -0.683 31.780 32.500 -0.061 0.000 1.226 18 K HN 0.280 nan 8.250 nan 0.000 0.478 19 K N 0.076 120.370 120.400 -0.178 0.000 2.281 19 K HA 0.473 4.833 4.320 0.066 0.000 0.242 19 K C -2.504 173.922 176.600 -0.291 0.000 0.971 19 K CA -2.279 53.911 56.287 -0.162 0.000 0.834 19 K CB 1.223 33.664 32.500 -0.097 0.000 1.181 19 K HN -0.233 nan 8.250 nan 0.000 0.435 20 P HA 0.182 nan 4.420 nan 0.000 0.272 20 P C -0.381 176.728 177.300 -0.318 0.000 1.240 20 P CA -0.216 62.725 63.100 -0.266 0.000 0.791 20 P CB 0.243 31.880 31.700 -0.107 0.000 0.978 21 F N -0.348 119.488 119.950 -0.191 0.000 2.459 21 F HA 0.233 4.799 4.527 0.065 0.000 0.346 21 F C 1.480 177.218 175.800 -0.104 0.000 1.128 21 F CA 0.481 58.371 58.000 -0.183 0.000 1.268 21 F CB 0.386 39.219 39.000 -0.278 0.000 1.161 21 F HN 0.092 nan 8.300 nan 0.000 0.583 22 S N 4.205 119.989 115.700 0.140 0.000 2.474 22 S HA 0.524 5.034 4.470 0.066 0.000 0.321 22 S C -0.599 174.059 174.600 0.096 0.000 1.080 22 S CA -0.795 57.488 58.200 0.140 0.000 1.106 22 S CB -0.058 63.321 63.200 0.298 0.000 0.984 22 S HN 0.451 nan 8.310 nan 0.000 0.464 23 I N 5.829 126.419 120.570 0.035 0.000 2.337 23 I HA 0.359 4.569 4.170 0.066 0.000 0.291 23 I C 0.421 176.582 176.117 0.074 0.000 1.046 23 I CA 0.017 61.317 61.300 0.000 0.000 1.324 23 I CB 0.135 38.077 38.000 -0.096 0.000 1.409 23 I HN 0.791 nan 8.210 nan 0.000 0.494 24 E N 4.820 125.089 120.200 0.115 0.000 2.447 24 E HA 0.332 4.722 4.350 0.066 0.000 0.279 24 E C -1.322 175.364 176.600 0.144 0.000 1.053 24 E CA -1.020 55.461 56.400 0.135 0.000 0.840 24 E CB 1.387 31.191 29.700 0.174 0.000 1.409 24 E HN 0.473 nan 8.360 nan 0.000 0.461 25 E N 1.113 121.394 120.200 0.135 0.000 2.344 25 E HA 0.325 4.715 4.350 0.066 0.000 0.270 25 E C -0.471 176.209 176.600 0.133 0.000 1.021 25 E CA -0.589 55.888 56.400 0.130 0.000 0.887 25 E CB 1.146 30.911 29.700 0.108 0.000 0.997 25 E HN 0.450 nan 8.360 nan 0.000 0.429 26 V N 0.742 120.736 119.914 0.134 0.000 3.102 26 V HA 0.563 4.723 4.120 0.066 0.000 0.312 26 V C -0.795 175.386 176.094 0.145 0.000 1.135 26 V CA -0.999 61.384 62.300 0.138 0.000 1.022 26 V CB 1.939 33.834 31.823 0.119 0.000 1.056 26 V HN 0.695 nan 8.190 nan 0.000 0.436 27 E N 1.068 121.358 120.200 0.150 0.000 2.158 27 E HA 0.639 5.029 4.350 0.066 0.000 0.271 27 E C -1.463 175.222 176.600 0.142 0.000 0.911 27 E CA -0.729 55.738 56.400 0.112 0.000 0.767 27 E CB 2.400 32.148 29.700 0.081 0.000 1.120 27 E HN 0.608 nan 8.360 nan 0.000 0.405 28 V N 2.645 122.609 119.914 0.083 0.000 2.357 28 V HA 0.375 4.535 4.120 0.066 0.000 0.284 28 V C 0.306 176.364 176.094 -0.061 0.000 1.018 28 V CA -0.749 61.561 62.300 0.016 0.000 0.841 28 V CB 1.142 33.000 31.823 0.060 0.000 0.991 28 V HN 0.797 nan 8.190 nan 0.000 0.437 29 A N 8.299 131.068 122.820 -0.085 0.000 2.406 29 A HA 0.651 5.010 4.320 0.066 0.000 0.243 29 A C -2.183 175.346 177.584 -0.090 0.000 1.082 29 A CA -0.989 51.003 52.037 -0.075 0.000 0.786 29 A CB -0.149 18.814 19.000 -0.063 0.000 1.029 29 A HN 0.630 nan 8.150 nan 0.000 0.495 30 P HA 0.235 nan 4.420 nan 0.000 0.272 30 P C -2.613 174.645 177.300 -0.069 0.000 1.240 30 P CA -1.211 61.846 63.100 -0.072 0.000 0.791 30 P CB -0.551 31.113 31.700 -0.060 0.000 0.978 31 P HA 0.120 nan 4.420 nan 0.000 0.271 31 P C -0.046 177.218 177.300 -0.060 0.000 1.216 31 P CA 0.299 63.363 63.100 -0.060 0.000 0.776 31 P CB 0.687 32.357 31.700 -0.050 0.000 0.881 32 K N 1.131 121.496 120.400 -0.058 0.000 2.488 32 K HA 0.551 4.910 4.320 0.066 0.000 0.255 32 K C 0.451 177.009 176.600 -0.070 0.000 1.036 32 K CA -0.789 55.464 56.287 -0.056 0.000 0.990 32 K CB 0.382 32.856 32.500 -0.044 0.000 1.304 32 K HN 0.488 nan 8.250 nan 0.000 0.505 33 A N 1.104 123.874 122.820 -0.083 0.000 2.531 33 A HA 0.000 4.360 4.320 0.066 0.000 0.236 33 A C -0.031 177.481 177.584 -0.120 0.000 1.062 33 A CA 0.266 52.193 52.037 -0.184 0.000 0.760 33 A CB -0.440 18.458 19.000 -0.170 0.000 0.995 33 A HN 0.905 nan 8.150 nan 0.000 0.501 34 H N -0.519 118.532 119.070 -0.032 0.000 2.820 34 H HA -0.133 4.463 4.556 0.066 0.000 0.295 34 H C -0.140 175.165 175.328 -0.038 0.000 1.187 34 H CA 1.590 57.618 56.048 -0.033 0.000 1.144 34 H CB -1.644 28.097 29.762 -0.034 0.000 1.354 34 H HN 0.873 nan 8.280 nan 0.000 0.395 35 E N -0.247 119.959 120.200 0.010 0.000 2.336 35 E HA 0.719 5.109 4.350 0.066 0.000 0.267 35 E C -0.377 176.212 176.600 -0.019 0.000 0.906 35 E CA -1.043 55.352 56.400 -0.009 0.000 0.781 35 E CB 3.139 32.821 29.700 -0.032 0.000 1.261 35 E HN -0.030 nan 8.360 nan 0.000 0.436 36 V N 1.570 121.475 119.914 -0.014 0.000 2.686 36 V HA 0.386 4.545 4.120 0.066 0.000 0.306 36 V C -0.712 175.380 176.094 -0.003 0.000 1.065 36 V CA -0.774 61.521 62.300 -0.008 0.000 0.894 36 V CB 1.972 33.794 31.823 -0.001 0.000 1.004 36 V HN 0.549 nan 8.190 nan 0.000 0.424 37 R N 4.491 124.994 120.500 0.005 0.000 2.338 37 R HA 0.747 5.126 4.340 0.066 0.000 0.317 37 R C -1.306 175.031 176.300 0.062 0.000 0.968 37 R CA -0.430 55.689 56.100 0.032 0.000 0.849 37 R CB 1.003 31.312 30.300 0.015 0.000 1.128 37 R HN 0.720 nan 8.270 nan 0.000 0.448 38 I N 3.837 124.449 120.570 0.071 0.000 2.433 38 I HA 0.284 4.494 4.170 0.066 0.000 0.292 38 I C -0.206 175.891 176.117 -0.034 0.000 1.001 38 I CA -0.858 60.455 61.300 0.022 0.000 1.119 38 I CB 1.974 39.960 38.000 -0.025 0.000 1.289 38 I HN 0.466 nan 8.210 nan 0.000 0.438 39 K N 6.928 127.245 120.400 -0.137 0.000 2.276 39 K HA 0.367 4.727 4.320 0.066 0.000 0.285 39 K C -0.488 175.828 176.600 -0.473 0.000 1.062 39 K CA -0.625 55.350 56.287 -0.521 0.000 0.918 39 K CB 0.661 32.945 32.500 -0.360 0.000 1.055 39 K HN 0.469 nan 8.250 nan 0.000 0.477 40 M N 4.074 123.252 119.600 -0.704 0.000 2.233 40 M HA 0.046 4.566 4.480 0.066 0.000 0.350 40 M C 0.746 176.720 176.300 -0.544 0.000 1.176 40 M CA 0.004 54.875 55.300 -0.715 0.000 1.150 40 M CB 1.330 33.213 32.600 -1.195 0.000 1.530 40 M HN 0.507 nan 8.290 nan 0.000 0.459 41 V N 1.271 121.053 119.914 -0.219 0.000 2.908 41 V HA 0.397 4.557 4.120 0.066 0.000 0.240 41 V C 0.472 176.710 176.094 0.240 0.000 1.117 41 V CA 0.793 63.101 62.300 0.014 0.000 1.133 41 V CB 0.711 32.528 31.823 -0.011 0.000 0.857 41 V HN 0.917 nan 8.190 nan 0.000 0.478 42 A N -0.963 121.978 122.820 0.201 0.000 2.574 42 A HA 0.739 5.099 4.320 0.066 0.000 0.297 42 A C -0.731 177.004 177.584 0.252 0.000 1.062 42 A CA -0.128 52.062 52.037 0.255 0.000 0.686 42 A CB 2.083 21.148 19.000 0.109 0.000 1.285 42 A HN 0.046 nan 8.150 nan 0.000 0.403 43 T N 0.258 114.983 114.554 0.285 0.000 2.952 43 T HA 0.653 5.042 4.350 0.066 0.000 0.305 43 T C 0.071 174.876 174.700 0.175 0.000 1.064 43 T CA 0.336 62.590 62.100 0.256 0.000 1.008 43 T CB 1.237 70.370 68.868 0.441 0.000 1.078 43 T HN 1.645 nan 8.240 nan 0.000 0.459 44 G N 3.019 111.883 108.800 0.105 0.000 2.412 44 G HA2 0.631 4.630 3.960 0.066 0.000 0.318 44 G HA3 0.631 4.630 3.960 0.066 0.000 0.318 44 G C -0.365 174.571 174.900 0.060 0.000 1.146 44 G CA -0.762 44.366 45.100 0.048 0.000 0.882 44 G HN 0.856 nan 8.290 nan 0.000 0.501 45 I N 1.157 121.699 120.570 -0.046 0.000 2.308 45 I HA 0.172 4.382 4.170 0.066 0.000 0.293 45 I C 0.428 176.460 176.117 -0.141 0.000 1.078 45 I CA -0.317 60.879 61.300 -0.174 0.000 1.292 45 I CB 0.667 38.334 38.000 -0.556 0.000 1.423 45 I HN 0.307 nan 8.210 nan 0.000 0.493 46 C N 6.312 125.594 119.300 -0.029 0.000 2.365 46 C HA 0.373 4.873 4.460 0.066 0.000 0.349 46 C C 1.998 177.002 174.990 0.022 0.000 1.191 46 C CA -0.656 58.376 59.018 0.023 0.000 2.114 46 C CB 1.410 29.218 27.740 0.113 0.000 2.367 46 C HN 0.951 nan 8.230 nan 0.000 0.530 47 R N 1.962 122.444 120.500 -0.029 0.000 2.159 47 R HA -0.061 4.319 4.340 0.066 0.000 0.237 47 R C 2.025 178.135 176.300 -0.317 0.000 1.131 47 R CA 2.385 58.393 56.100 -0.153 0.000 0.982 47 R CB -0.545 29.664 30.300 -0.151 0.000 0.868 47 R HN 0.811 nan 8.270 nan 0.000 0.453 48 S N 0.637 116.271 115.700 -0.110 0.000 2.423 48 S HA -0.075 4.435 4.470 0.066 0.000 0.231 48 S C 1.019 175.709 174.600 0.151 0.000 1.014 48 S CA 1.142 59.338 58.200 -0.006 0.000 0.965 48 S CB -0.185 63.035 63.200 0.033 0.000 0.785 48 S HN 0.444 nan 8.310 nan 0.000 0.495 49 D N 1.510 122.079 120.400 0.281 0.000 2.097 49 D HA -0.125 4.555 4.640 0.066 0.000 0.197 49 D C 1.631 178.163 176.300 0.386 0.000 0.984 49 D CA 1.189 55.407 54.000 0.363 0.000 0.826 49 D CB -0.473 40.736 40.800 0.682 0.000 0.973 49 D HN 0.335 nan 8.370 nan 0.000 0.460 50 D N 0.065 120.741 120.400 0.461 0.000 2.149 50 D HA -0.186 4.494 4.640 0.066 0.000 0.198 50 D C 1.875 178.291 176.300 0.193 0.000 0.990 50 D CA 1.058 55.279 54.000 0.369 0.000 0.839 50 D CB 0.047 41.018 40.800 0.284 0.000 0.948 50 D HN 0.175 nan 8.370 nan 0.000 0.460 51 H N -0.566 118.594 119.070 0.150 0.000 2.422 51 H HA -0.071 4.523 4.556 0.064 0.000 0.298 51 H C 2.331 177.681 175.328 0.037 0.000 1.098 51 H CA 1.091 57.190 56.048 0.084 0.000 1.315 51 H CB -0.582 29.229 29.762 0.082 0.000 1.382 51 H HN 0.155 nan 8.280 nan 0.000 0.523 52 V N 0.387 120.376 119.914 0.125 0.000 2.295 52 V HA -0.199 3.961 4.120 0.066 0.000 0.246 52 V C 2.776 178.842 176.094 -0.047 0.000 1.049 52 V CA 1.370 63.660 62.300 -0.016 0.000 1.024 52 V CB -0.754 30.937 31.823 -0.220 0.000 0.648 52 V HN 0.193 nan 8.190 nan 0.000 0.447 53 V N 1.040 120.913 119.914 -0.070 0.000 2.332 53 V HA -0.237 3.923 4.120 0.066 0.000 0.248 53 V C 2.659 178.707 176.094 -0.077 0.000 1.055 53 V CA 2.393 64.596 62.300 -0.162 0.000 1.038 53 V CB -0.906 30.767 31.823 -0.250 0.000 0.651 53 V HN 0.753 nan 8.190 nan 0.000 0.450 54 S N -0.163 115.542 115.700 0.007 0.000 2.522 54 S HA 0.165 4.674 4.470 0.066 0.000 0.227 54 S C 1.714 176.324 174.600 0.016 0.000 0.986 54 S CA 1.135 59.350 58.200 0.026 0.000 0.929 54 S CB 0.330 63.579 63.200 0.082 0.000 0.769 54 S HN 1.271 nan 8.310 nan 0.000 0.529 55 G N -0.067 108.740 108.800 0.013 0.000 2.175 55 G HA2 -0.295 3.704 3.960 0.066 0.000 0.244 55 G HA3 -0.295 3.704 3.960 0.066 0.000 0.244 55 G C 0.845 175.748 174.900 0.005 0.000 0.982 55 G CA 0.607 45.709 45.100 0.003 0.000 0.641 55 G HN 0.497 nan 8.290 nan 0.000 0.527 56 T N -0.357 114.203 114.554 0.011 0.000 2.746 56 T HA 0.052 4.442 4.350 0.066 0.000 0.267 56 T C 0.913 175.578 174.700 -0.059 0.000 1.039 56 T CA 1.668 63.736 62.100 -0.054 0.000 1.142 56 T CB -0.061 68.722 68.868 -0.141 0.000 0.866 56 T HN 0.853 nan 8.240 nan 0.000 0.444 57 L N 2.012 123.242 121.223 0.012 0.000 2.298 57 L HA 0.590 4.970 4.340 0.066 0.000 0.284 57 L C -0.967 175.943 176.870 0.067 0.000 1.013 57 L CA -1.032 53.842 54.840 0.057 0.000 0.824 57 L CB 1.212 43.363 42.059 0.153 0.000 1.221 57 L HN -0.190 nan 8.230 nan 0.000 0.418 58 V N 4.780 124.725 119.914 0.052 0.000 2.407 58 V HA 0.716 4.876 4.120 0.066 0.000 0.278 58 V C 0.317 176.449 176.094 0.064 0.000 1.037 58 V CA -0.088 62.237 62.300 0.040 0.000 0.900 58 V CB 1.147 32.980 31.823 0.017 0.000 0.983 58 V HN 0.950 nan 8.190 nan 0.000 0.459 59 T N 6.056 120.642 114.554 0.054 0.000 2.885 59 T HA 0.488 4.878 4.350 0.066 0.000 0.322 59 T C -3.038 171.645 174.700 -0.028 0.000 1.387 59 T CA -1.268 60.870 62.100 0.062 0.000 1.041 59 T CB 2.268 71.271 68.868 0.225 0.000 1.287 59 T HN 0.399 nan 8.240 nan 0.000 0.491 60 P HA 0.310 nan 4.420 nan 0.000 0.263 60 P C -0.809 176.339 177.300 -0.252 0.000 1.195 60 P CA -0.084 62.814 63.100 -0.337 0.000 0.762 60 P CB 0.209 31.415 31.700 -0.823 0.000 0.799 61 L N 5.738 126.894 121.223 -0.113 0.000 2.334 61 L HA 0.541 4.921 4.340 0.066 0.000 0.275 61 L C -1.971 174.965 176.870 0.111 0.000 1.036 61 L CA -2.412 52.426 54.840 -0.003 0.000 0.807 61 L CB 1.643 43.698 42.059 -0.006 0.000 1.231 61 L HN 0.205 nan 8.230 nan 0.000 0.438 62 P HA 0.290 nan 4.420 nan 0.000 0.276 62 P C -1.033 176.256 177.300 -0.018 0.000 1.244 62 P CA -0.307 62.778 63.100 -0.025 0.000 0.801 62 P CB 2.446 34.015 31.700 -0.218 0.000 1.006 63 V N 1.924 121.754 119.914 -0.140 0.000 3.147 63 V HA 0.439 4.599 4.120 0.066 0.000 0.306 63 V C -1.040 174.950 176.094 -0.173 0.000 1.209 63 V CA -1.060 61.194 62.300 -0.077 0.000 1.023 63 V CB 2.270 34.083 31.823 -0.018 0.000 1.059 63 V HN 0.318 nan 8.190 nan 0.000 0.435 64 I N 5.129 125.586 120.570 -0.189 0.000 2.347 64 I HA 0.590 4.800 4.170 0.066 0.000 0.283 64 I C 0.777 176.839 176.117 -0.093 0.000 1.058 64 I CA -0.066 61.102 61.300 -0.220 0.000 1.202 64 I CB 1.250 38.900 38.000 -0.582 0.000 1.386 64 I HN 0.819 nan 8.210 nan 0.000 0.475 65 A N 4.725 127.479 122.820 -0.109 0.000 2.267 65 A HA 0.812 5.172 4.320 0.066 0.000 0.276 65 A C 0.671 177.854 177.584 -0.668 0.000 1.336 65 A CA 0.317 52.137 52.037 -0.362 0.000 0.815 65 A CB -0.175 18.611 19.000 -0.356 0.000 1.256 65 A HN 0.993 nan 8.150 nan 0.000 0.512 66 G N -1.966 106.235 108.800 -0.999 0.000 3.190 66 G HA2 0.236 4.236 3.960 0.066 0.000 0.686 66 G HA3 0.236 4.236 3.960 0.066 0.000 0.686 66 G C -0.261 174.587 174.900 -0.087 0.000 1.033 66 G CA 0.388 44.741 45.100 -1.245 0.000 0.797 66 G HN 2.218 nan 8.290 nan 0.000 0.567 67 H N 0.089 119.092 119.070 -0.112 0.000 3.876 67 H HA 0.279 4.874 4.556 0.065 0.000 0.262 67 H C 0.294 175.656 175.328 0.057 0.000 1.158 67 H CA 0.490 56.540 56.048 0.004 0.000 1.170 67 H CB 0.723 30.448 29.762 -0.063 0.000 1.528 67 H HN 0.600 nan 8.280 nan 0.000 0.689 68 E N 1.588 121.537 120.200 -0.419 0.000 2.070 68 E HA 0.616 5.006 4.350 0.066 0.000 0.261 68 E C -1.021 175.563 176.600 -0.027 0.000 0.926 68 E CA -0.479 55.812 56.400 -0.182 0.000 0.760 68 E CB 0.553 30.100 29.700 -0.255 0.000 1.133 68 E HN 0.509 nan 8.360 nan 0.000 0.420 69 A N 2.702 125.536 122.820 0.022 0.000 2.581 69 A HA 0.905 5.264 4.320 0.066 0.000 0.290 69 A C -1.617 175.980 177.584 0.022 0.000 1.119 69 A CA -0.243 51.818 52.037 0.039 0.000 0.670 69 A CB 1.659 20.680 19.000 0.035 0.000 1.280 69 A HN 0.571 nan 8.150 nan 0.000 0.425 70 A N -0.867 121.958 122.820 0.009 0.000 2.549 70 A HA 0.967 5.327 4.320 0.066 0.000 0.297 70 A C -0.101 177.457 177.584 -0.043 0.000 1.061 70 A CA 0.100 52.130 52.037 -0.011 0.000 0.690 70 A CB 1.462 20.457 19.000 -0.008 0.000 1.287 70 A HN 2.559 nan 8.150 nan 0.000 0.402 71 G N -0.341 108.425 108.800 -0.055 0.000 2.634 71 G HA2 0.601 4.600 3.960 0.066 0.000 0.309 71 G HA3 0.601 4.600 3.960 0.066 0.000 0.309 71 G C -1.663 173.199 174.900 -0.062 0.000 1.299 71 G CA -0.522 44.523 45.100 -0.093 0.000 0.798 71 G HN 0.780 nan 8.290 nan 0.000 0.490 72 I N 0.395 120.921 120.570 -0.073 0.000 2.509 72 I HA 0.362 4.572 4.170 0.066 0.000 0.293 72 I C -0.092 176.010 176.117 -0.024 0.000 1.020 72 I CA -1.092 60.184 61.300 -0.039 0.000 1.088 72 I CB 2.362 40.341 38.000 -0.035 0.000 1.267 72 I HN 0.146 nan 8.210 nan 0.000 0.430 73 V N 5.735 125.645 119.914 -0.007 0.000 2.485 73 V HA -0.016 4.144 4.120 0.066 0.000 0.287 73 V C 1.243 177.352 176.094 0.024 0.000 1.022 73 V CA 0.284 62.588 62.300 0.007 0.000 1.067 73 V CB 0.809 32.634 31.823 0.004 0.000 0.967 73 V HN 0.856 nan 8.190 nan 0.000 0.479 74 E N 3.697 123.928 120.200 0.052 0.000 2.166 74 E HA 0.026 4.416 4.350 0.066 0.000 0.192 74 E C 0.641 177.262 176.600 0.034 0.000 0.967 74 E CA 1.092 57.538 56.400 0.076 0.000 0.840 74 E CB 0.818 30.625 29.700 0.177 0.000 0.795 74 E HN 0.837 nan 8.360 nan 0.000 0.470 75 S N -0.333 115.379 115.700 0.020 0.000 2.615 75 S HA 0.531 5.041 4.470 0.066 0.000 0.268 75 S C -0.542 174.051 174.600 -0.011 0.000 1.146 75 S CA -0.808 57.391 58.200 -0.002 0.000 0.818 75 S CB 0.751 63.942 63.200 -0.016 0.000 1.111 75 S HN 0.261 nan 8.310 nan 0.000 0.465 76 I N -1.045 119.512 120.570 -0.022 0.000 2.785 76 I HA 0.931 5.141 4.170 0.066 0.000 0.302 76 I C 0.281 176.369 176.117 -0.047 0.000 1.069 76 I CA -1.110 60.172 61.300 -0.030 0.000 1.045 76 I CB 1.671 39.655 38.000 -0.026 0.000 1.236 76 I HN 0.894 nan 8.210 nan 0.000 0.429 77 G N 2.161 110.923 108.800 -0.062 0.000 2.547 77 G HA2 0.303 4.303 3.960 0.066 0.000 0.291 77 G HA3 0.303 4.303 3.960 0.066 0.000 0.291 77 G C -0.711 174.113 174.900 -0.126 0.000 1.211 77 G CA -0.578 44.469 45.100 -0.088 0.000 0.950 77 G HN 0.883 nan 8.290 nan 0.000 0.504 78 E N -0.863 119.247 120.200 -0.150 0.000 2.452 78 E HA 0.328 4.718 4.350 0.066 0.000 0.261 78 E C 1.412 177.820 176.600 -0.319 0.000 0.987 78 E CA 1.187 57.481 56.400 -0.176 0.000 0.926 78 E CB 0.111 29.721 29.700 -0.150 0.000 0.934 78 E HN 1.028 nan 8.360 nan 0.000 0.452 79 G N 2.556 111.211 108.800 -0.241 0.000 2.225 79 G HA2 -0.279 3.720 3.960 0.066 0.000 0.254 79 G HA3 -0.279 3.720 3.960 0.066 0.000 0.254 79 G C 0.182 175.008 174.900 -0.123 0.000 0.988 79 G CA 0.101 45.037 45.100 -0.272 0.000 0.625 79 G HN 0.547 nan 8.290 nan 0.000 0.527 80 V N 2.243 122.091 119.914 -0.111 0.000 2.529 80 V HA 0.438 4.598 4.120 0.066 0.000 0.292 80 V C 1.644 177.742 176.094 0.008 0.000 1.028 80 V CA 1.523 63.819 62.300 -0.006 0.000 1.074 80 V CB 1.127 32.938 31.823 -0.020 0.000 0.958 80 V HN 0.806 nan 8.190 nan 0.000 0.481 81 T N -0.981 113.593 114.554 0.033 0.000 2.954 81 T HA -0.039 4.351 4.350 0.066 0.000 0.252 81 T C 1.403 176.113 174.700 0.018 0.000 0.983 81 T CA 0.545 62.658 62.100 0.022 0.000 0.941 81 T CB 0.144 69.030 68.868 0.029 0.000 1.141 81 T HN 0.683 nan 8.240 nan 0.000 0.500 82 T N 1.008 115.574 114.554 0.020 0.000 3.081 82 T HA 0.417 4.807 4.350 0.066 0.000 0.250 82 T C 0.577 175.282 174.700 0.010 0.000 1.100 82 T CA 0.344 62.452 62.100 0.014 0.000 1.038 82 T CB -0.422 68.454 68.868 0.014 0.000 0.962 82 T HN 0.644 nan 8.240 nan 0.000 0.516 83 V N -0.878 119.040 119.914 0.008 0.000 3.114 83 V HA 0.904 5.064 4.120 0.066 0.000 0.308 83 V C -1.114 174.981 176.094 0.002 0.000 1.168 83 V CA -1.789 60.514 62.300 0.004 0.000 1.015 83 V CB 2.167 33.992 31.823 0.003 0.000 1.050 83 V HN 0.660 nan 8.190 nan 0.000 0.433 84 R N 1.446 121.946 120.500 0.001 0.000 2.771 84 R HA 0.790 5.170 4.340 0.066 0.000 0.274 84 R C -3.230 173.070 176.300 0.000 0.000 0.987 84 R CA -1.880 54.219 56.100 -0.001 0.000 0.908 84 R CB 1.939 32.239 30.300 -0.001 0.000 1.213 84 R HN 0.493 nan 8.270 nan 0.000 0.468 85 P HA -0.001 nan 4.420 nan 0.000 0.263 85 P C 0.546 177.849 177.300 0.004 0.000 1.175 85 P CA 1.837 64.939 63.100 0.004 0.000 0.761 85 P CB 0.686 32.388 31.700 0.003 0.000 0.794 86 G N 1.819 110.623 108.800 0.006 0.000 2.268 86 G HA2 -0.205 3.795 3.960 0.066 0.000 0.240 86 G HA3 -0.205 3.795 3.960 0.066 0.000 0.240 86 G C -0.006 174.895 174.900 0.001 0.000 1.010 86 G CA -0.166 44.937 45.100 0.004 0.000 0.618 86 G HN 0.526 nan 8.290 nan 0.000 0.516 87 D N 1.558 121.959 120.400 0.001 0.000 2.443 87 D HA 0.364 5.044 4.640 0.066 0.000 0.239 87 D C 0.801 177.099 176.300 -0.003 0.000 1.136 87 D CA 0.369 54.369 54.000 0.000 0.000 0.879 87 D CB 0.653 41.454 40.800 0.001 0.000 1.195 87 D HN 0.382 nan 8.370 nan 0.000 0.443 88 K N 0.635 121.034 120.400 -0.002 0.000 2.298 88 K HA 0.388 4.748 4.320 0.066 0.000 0.280 88 K C -0.134 176.464 176.600 -0.004 0.000 1.032 88 K CA -0.512 55.772 56.287 -0.005 0.000 0.958 88 K CB 1.017 33.517 32.500 -0.001 0.000 0.978 88 K HN 0.268 nan 8.250 nan 0.000 0.472 89 V N -0.047 119.861 119.914 -0.009 0.000 3.159 89 V HA 0.615 4.775 4.120 0.066 0.000 0.308 89 V C -0.837 175.254 176.094 -0.006 0.000 1.190 89 V CA -1.132 61.165 62.300 -0.005 0.000 1.037 89 V CB 1.802 33.620 31.823 -0.008 0.000 1.060 89 V HN 0.622 nan 8.190 nan 0.000 0.437 90 I N 2.870 123.441 120.570 0.002 0.000 2.447 90 I HA 0.520 4.729 4.170 0.066 0.000 0.287 90 I C -2.627 173.492 176.117 0.003 0.000 1.023 90 I CA -2.108 59.198 61.300 0.010 0.000 1.083 90 I CB 2.954 40.971 38.000 0.027 0.000 1.245 90 I HN 0.518 nan 8.210 nan 0.000 0.434 91 P HA 0.227 nan 4.420 nan 0.000 0.275 91 P C -1.034 176.260 177.300 -0.009 0.000 1.227 91 P CA -0.128 62.976 63.100 0.006 0.000 0.781 91 P CB 0.708 32.426 31.700 0.029 0.000 0.906 92 L N 4.141 125.326 121.223 -0.062 0.000 2.318 92 L HA 0.352 4.731 4.340 0.066 0.000 0.277 92 L C 1.461 178.214 176.870 -0.195 0.000 1.008 92 L CA -0.732 53.989 54.840 -0.200 0.000 0.846 92 L CB 0.704 42.624 42.059 -0.232 0.000 1.220 92 L HN 0.372 nan 8.230 nan 0.000 0.423 93 F N 0.248 120.075 119.950 -0.205 0.000 2.365 93 F HA 0.046 4.612 4.527 0.064 0.000 0.300 93 F C 0.752 176.436 175.800 -0.194 0.000 1.090 93 F CA 0.035 57.926 58.000 -0.182 0.000 1.408 93 F CB -0.388 38.519 39.000 -0.155 0.000 1.060 93 F HN 0.248 nan 8.300 nan 0.000 0.534 94 T N 4.368 118.368 114.554 -0.923 0.000 2.788 94 T HA 0.359 4.748 4.350 0.066 0.000 0.296 94 T C -2.503 171.974 174.700 -0.372 0.000 1.009 94 T CA -1.523 60.236 62.100 -0.568 0.000 0.949 94 T CB 1.506 70.024 68.868 -0.584 0.000 0.946 94 T HN -0.088 nan 8.240 nan 0.000 0.453 95 P HA 0.219 nan 4.420 nan 0.000 0.275 95 P C -0.652 176.571 177.300 -0.128 0.000 1.266 95 P CA -0.575 62.425 63.100 -0.166 0.000 0.793 95 P CB 0.717 32.335 31.700 -0.136 0.000 1.074 96 Q N -0.063 119.684 119.800 -0.089 0.000 3.090 96 Q HA 0.224 4.603 4.340 0.066 0.000 0.241 96 Q C 0.735 176.706 176.000 -0.048 0.000 0.958 96 Q CA -0.404 55.368 55.803 -0.050 0.000 0.715 96 Q CB -0.166 28.560 28.738 -0.020 0.000 1.298 96 Q HN 0.609 nan 8.270 nan 0.000 0.468 97 C N 0.539 119.804 119.300 -0.058 0.000 2.432 97 C HA 0.268 4.768 4.460 0.066 0.000 0.280 97 C C 1.687 176.651 174.990 -0.044 0.000 1.353 97 C CA 0.952 59.934 59.018 -0.060 0.000 1.766 97 C CB -1.092 26.606 27.740 -0.071 0.000 1.924 97 C HN 1.032 nan 8.230 nan 0.000 0.509 98 G N 0.436 109.220 108.800 -0.027 0.000 2.179 98 G HA2 -0.304 3.695 3.960 0.066 0.000 0.260 98 G HA3 -0.304 3.695 3.960 0.066 0.000 0.260 98 G C 0.837 175.730 174.900 -0.013 0.000 0.977 98 G CA 0.873 45.965 45.100 -0.014 0.000 0.641 98 G HN 0.639 nan 8.290 nan 0.000 0.533 99 K N -0.838 119.549 120.400 -0.021 0.000 2.474 99 K HA 0.275 4.635 4.320 0.066 0.000 0.204 99 K C 1.857 178.447 176.600 -0.018 0.000 1.220 99 K CA 0.472 56.746 56.287 -0.021 0.000 0.966 99 K CB 0.461 32.940 32.500 -0.035 0.000 1.049 99 K HN 0.678 nan 8.250 nan 0.000 0.554 100 C N 0.906 120.194 119.300 -0.020 0.000 2.644 100 C HA 0.278 4.778 4.460 0.066 0.000 0.330 100 C C 2.094 177.087 174.990 0.006 0.000 1.606 100 C CA -0.665 58.344 59.018 -0.016 0.000 2.115 100 C CB 0.688 28.408 27.740 -0.033 0.000 1.990 100 C HN 0.551 nan 8.230 nan 0.000 0.581 101 R N 0.541 121.049 120.500 0.012 0.000 2.127 101 R HA -0.069 4.310 4.340 0.066 0.000 0.238 101 R C 1.401 177.742 176.300 0.067 0.000 1.134 101 R CA 2.282 58.405 56.100 0.037 0.000 0.975 101 R CB -0.861 29.458 30.300 0.031 0.000 0.865 101 R HN 0.643 nan 8.270 nan 0.000 0.447 102 V N 0.948 120.890 119.914 0.047 0.000 2.346 102 V HA -0.210 3.950 4.120 0.066 0.000 0.244 102 V C 2.727 178.875 176.094 0.089 0.000 1.037 102 V CA 1.493 63.833 62.300 0.067 0.000 1.029 102 V CB -0.527 31.318 31.823 0.036 0.000 0.663 102 V HN 0.497 nan 8.190 nan 0.000 0.454 103 C N 0.079 119.407 119.300 0.048 0.000 2.413 103 C HA -0.173 4.327 4.460 0.066 0.000 0.277 103 C C 2.748 177.774 174.990 0.059 0.000 1.265 103 C CA 1.152 60.197 59.018 0.046 0.000 1.752 103 C CB -1.031 26.718 27.740 0.015 0.000 1.998 103 C HN 0.530 nan 8.230 nan 0.000 0.489 104 K N -0.883 119.552 120.400 0.059 0.000 2.217 104 K HA -0.055 4.304 4.320 0.066 0.000 0.202 104 K C 1.014 177.651 176.600 0.061 0.000 1.051 104 K CA 0.321 56.637 56.287 0.048 0.000 0.952 104 K CB -0.182 32.339 32.500 0.035 0.000 0.736 104 K HN 0.601 nan 8.250 nan 0.000 0.453 105 H N 1.092 120.172 119.070 0.017 0.000 2.764 105 H HA 0.017 4.613 4.556 0.066 0.000 0.341 105 H C -2.051 173.292 175.328 0.024 0.000 1.072 105 H CA -1.483 54.577 56.048 0.020 0.000 1.444 105 H CB 1.511 31.287 29.762 0.022 0.000 1.458 105 H HN -0.106 nan 8.280 nan 0.000 0.572 106 P HA -0.070 nan 4.420 nan 0.000 0.220 106 P C 0.561 177.931 177.300 0.116 0.000 1.148 106 P CA 1.240 64.309 63.100 -0.050 0.000 0.803 106 P CB 0.423 32.047 31.700 -0.126 0.000 0.782 107 E N -0.784 119.648 120.200 0.387 0.000 2.244 107 E HA 0.136 4.526 4.350 0.066 0.000 0.196 107 E C 1.418 178.132 176.600 0.189 0.000 0.939 107 E CA 0.030 56.595 56.400 0.275 0.000 0.884 107 E CB -0.436 29.427 29.700 0.271 0.000 0.850 107 E HN 0.102 nan 8.360 nan 0.000 0.481 108 G N 1.986 110.898 108.800 0.186 0.000 2.594 108 G HA2 0.026 4.025 3.960 0.066 0.000 0.243 108 G HA3 0.026 4.025 3.960 0.066 0.000 0.243 108 G C 0.416 175.381 174.900 0.108 0.000 1.229 108 G CA -0.090 45.044 45.100 0.057 0.000 0.843 108 G HN 0.244 nan 8.290 nan 0.000 0.578 109 N N -0.500 118.271 118.700 0.118 0.000 2.067 109 N HA 0.008 4.788 4.740 0.066 0.000 0.227 109 N C -0.063 175.552 175.510 0.175 0.000 1.348 109 N CA -0.444 52.692 53.050 0.143 0.000 0.879 109 N CB 0.277 38.866 38.487 0.169 0.000 1.109 109 N HN 0.285 nan 8.380 nan 0.000 0.501 110 F N 3.326 123.275 119.950 -0.003 0.000 2.661 110 F HA 0.316 4.885 4.527 0.070 0.000 0.356 110 F C 0.583 176.368 175.800 -0.025 0.000 1.244 110 F CA -1.539 56.450 58.000 -0.017 0.000 1.290 110 F CB -0.756 38.234 39.000 -0.017 0.000 1.677 110 F HN 0.109 nan 8.300 nan 0.000 0.649 111 C N 5.400 124.618 119.300 -0.136 0.000 2.378 111 C HA -0.086 4.414 4.460 0.066 0.000 0.395 111 C C 2.076 176.898 174.990 -0.279 0.000 1.476 111 C CA -0.187 58.732 59.018 -0.164 0.000 1.541 111 C CB -0.924 26.731 27.740 -0.141 0.000 2.524 111 C HN 0.862 nan 8.230 nan 0.000 0.595 112 L N 4.650 125.764 121.223 -0.182 0.000 2.549 112 L HA -0.063 4.317 4.340 0.066 0.000 0.230 112 L C 2.104 178.862 176.870 -0.188 0.000 1.162 112 L CA 1.105 55.834 54.840 -0.186 0.000 0.834 112 L CB -0.441 41.558 42.059 -0.101 0.000 0.947 112 L HN 0.706 nan 8.230 nan 0.000 0.452 113 K N 0.485 120.777 120.400 -0.180 0.000 2.387 113 K HA 0.082 4.442 4.320 0.066 0.000 0.198 113 K C 0.215 176.708 176.600 -0.179 0.000 1.022 113 K CA -0.130 56.066 56.287 -0.151 0.000 1.128 113 K CB -0.428 32.000 32.500 -0.119 0.000 0.853 113 K HN 0.484 nan 8.250 nan 0.000 0.523 114 N N 0.672 119.209 118.700 -0.271 0.000 2.381 114 N HA -0.096 4.684 4.740 0.066 0.000 0.241 114 N C 0.036 175.438 175.510 -0.181 0.000 1.279 114 N CA 0.063 52.949 53.050 -0.273 0.000 0.896 114 N CB 0.474 38.654 38.487 -0.512 0.000 1.118 114 N HN -0.213 nan 8.380 nan 0.000 0.438 115 D N 0.038 120.367 120.400 -0.118 0.000 2.559 115 D HA 0.187 4.867 4.640 0.066 0.000 0.234 115 D C 0.187 176.464 176.300 -0.039 0.000 1.226 115 D CA -0.150 53.809 54.000 -0.067 0.000 0.830 115 D CB 0.009 40.780 40.800 -0.049 0.000 1.028 115 D HN 0.430 nan 8.370 nan 0.000 0.492 116 L N -0.515 120.698 121.223 -0.015 0.000 2.269 116 L HA 0.199 4.578 4.340 0.066 0.000 0.200 116 L C 2.290 179.245 176.870 0.142 0.000 1.069 116 L CA 0.862 55.761 54.840 0.098 0.000 0.804 116 L CB -0.982 41.242 42.059 0.274 0.000 0.987 116 L HN -0.016 nan 8.230 nan 0.000 0.468 117 S N -0.836 114.959 115.700 0.157 0.000 2.353 117 S HA -0.035 4.475 4.470 0.066 0.000 0.222 117 S C 1.094 175.741 174.600 0.078 0.000 1.035 117 S CA 1.284 59.582 58.200 0.164 0.000 1.025 117 S CB -0.107 63.177 63.200 0.141 0.000 0.902 117 S HN 0.231 nan 8.310 nan 0.000 0.440 118 M N 1.355 120.980 119.600 0.041 0.000 1.949 118 M HA 0.297 4.817 4.480 0.066 0.000 0.234 118 M C -2.948 173.364 176.300 0.019 0.000 0.855 118 M CA -1.762 53.554 55.300 0.027 0.000 0.800 118 M CB 1.902 34.512 32.600 0.017 0.000 1.697 118 M HN -0.121 nan 8.290 nan 0.000 0.357 119 P HA 0.054 nan 4.420 nan 0.000 0.260 119 P C 0.033 177.346 177.300 0.023 0.000 1.185 119 P CA 0.342 63.459 63.100 0.027 0.000 0.763 119 P CB 0.623 32.352 31.700 0.050 0.000 0.776 120 R N 2.568 123.090 120.500 0.037 0.000 2.225 120 R HA 0.171 4.551 4.340 0.066 0.000 0.194 120 R C 1.185 177.568 176.300 0.137 0.000 0.957 120 R CA 0.552 56.689 56.100 0.062 0.000 1.042 120 R CB -0.058 30.279 30.300 0.063 0.000 1.004 120 R HN 0.744 nan 8.270 nan 0.000 0.509 121 G N 2.439 111.331 108.800 0.154 0.000 2.272 121 G HA2 -0.281 3.718 3.960 0.066 0.000 0.280 121 G HA3 -0.281 3.718 3.960 0.066 0.000 0.280 121 G C 0.094 175.227 174.900 0.390 0.000 1.067 121 G CA 0.788 46.065 45.100 0.295 0.000 0.902 121 G HN 0.473 nan 8.290 nan 0.000 0.500 122 T N -3.568 111.094 114.554 0.180 0.000 2.831 122 T HA 0.809 5.199 4.350 0.066 0.000 0.287 122 T C 0.654 175.260 174.700 -0.156 0.000 1.070 122 T CA -1.139 60.973 62.100 0.020 0.000 1.010 122 T CB 1.716 70.597 68.868 0.020 0.000 1.264 122 T HN 0.125 nan 8.240 nan 0.000 0.532 123 M N 1.272 120.698 119.600 -0.291 0.000 2.036 123 M HA 0.265 4.785 4.480 0.066 0.000 0.276 123 M C 1.735 177.958 176.300 -0.128 0.000 1.262 123 M CA -0.290 54.855 55.300 -0.257 0.000 1.097 123 M CB 0.155 32.595 32.600 -0.267 0.000 1.386 123 M HN 0.727 nan 8.290 nan 0.000 0.482 124 Q N 0.933 120.673 119.800 -0.099 0.000 2.226 124 Q HA -0.165 4.215 4.340 0.066 0.000 0.204 124 Q C 0.904 176.870 176.000 -0.057 0.000 0.975 124 Q CA 1.495 57.256 55.803 -0.070 0.000 0.866 124 Q CB -0.402 28.298 28.738 -0.064 0.000 0.915 124 Q HN 0.696 nan 8.270 nan 0.000 0.440 125 D N -1.450 118.915 120.400 -0.057 0.000 2.340 125 D HA 0.075 4.755 4.640 0.066 0.000 0.220 125 D C 1.019 177.298 176.300 -0.034 0.000 1.039 125 D CA 0.718 54.694 54.000 -0.040 0.000 0.866 125 D CB -0.013 40.766 40.800 -0.035 0.000 0.913 125 D HN 0.234 nan 8.370 nan 0.000 0.523 126 G N -0.179 108.597 108.800 -0.039 0.000 2.157 126 G HA2 -0.219 3.781 3.960 0.066 0.000 0.239 126 G HA3 -0.219 3.781 3.960 0.066 0.000 0.239 126 G C 0.368 175.256 174.900 -0.018 0.000 0.982 126 G CA 0.460 45.549 45.100 -0.018 0.000 0.650 126 G HN 0.843 nan 8.290 nan 0.000 0.527 127 T N -2.344 112.181 114.554 -0.048 0.000 2.926 127 T HA 0.786 5.175 4.350 0.066 0.000 0.289 127 T C -0.062 174.593 174.700 -0.076 0.000 1.054 127 T CA 0.291 62.364 62.100 -0.044 0.000 1.015 127 T CB 2.198 71.043 68.868 -0.037 0.000 1.167 127 T HN 1.200 nan 8.240 nan 0.000 0.526 128 S N -0.597 115.096 115.700 -0.011 0.000 2.593 128 S HA 0.479 4.988 4.470 0.066 0.000 0.297 128 S C 0.537 175.208 174.600 0.118 0.000 1.112 128 S CA -0.939 57.333 58.200 0.121 0.000 1.043 128 S CB 0.922 64.242 63.200 0.199 0.000 1.054 128 S HN 0.650 nan 8.310 nan 0.000 0.516 129 R N 1.752 122.392 120.500 0.232 0.000 2.393 129 R HA 0.259 4.638 4.340 0.066 0.000 0.244 129 R C -1.056 175.131 176.300 -0.189 0.000 0.920 129 R CA 0.186 56.229 56.100 -0.095 0.000 1.076 129 R CB -0.413 29.742 30.300 -0.243 0.000 1.119 129 R HN 0.535 nan 8.270 nan 0.000 0.524 130 F N -0.406 119.597 119.950 0.088 0.000 2.508 130 F HA 0.421 4.988 4.527 0.066 0.000 0.325 130 F C 0.413 176.217 175.800 0.006 0.000 1.090 130 F CA -0.641 57.353 58.000 -0.011 0.000 0.945 130 F CB 2.107 41.030 39.000 -0.130 0.000 1.156 130 F HN -0.362 nan 8.300 nan 0.000 0.463 131 T N 1.735 116.423 114.554 0.223 0.000 2.916 131 T HA 0.515 4.905 4.350 0.066 0.000 0.298 131 T C -1.656 173.134 174.700 0.151 0.000 1.031 131 T CA -0.603 61.587 62.100 0.151 0.000 0.993 131 T CB 1.625 70.560 68.868 0.111 0.000 1.045 131 T HN 0.788 nan 8.240 nan 0.000 0.454 132 C N 4.329 123.730 119.300 0.167 0.000 2.608 132 C HA 0.658 5.158 4.460 0.066 0.000 0.325 132 C C -0.419 174.750 174.990 0.297 0.000 1.147 132 C CA -0.633 58.515 59.018 0.216 0.000 1.359 132 C CB 0.306 28.163 27.740 0.195 0.000 1.912 132 C HN 0.992 nan 8.230 nan 0.000 0.466 133 R N 3.587 124.222 120.500 0.225 0.000 3.525 133 R HA -0.162 4.218 4.340 0.066 0.000 0.276 133 R C 1.082 177.451 176.300 0.116 0.000 1.116 133 R CA 1.492 57.681 56.100 0.148 0.000 0.745 133 R CB -2.517 27.840 30.300 0.094 0.000 1.185 133 R HN 2.410 nan 8.270 nan 0.000 0.454 134 G N -1.241 107.625 108.800 0.111 0.000 2.189 134 G HA2 -0.410 3.589 3.960 0.066 0.000 0.267 134 G HA3 -0.410 3.589 3.960 0.066 0.000 0.267 134 G C 0.075 175.037 174.900 0.103 0.000 0.975 134 G CA 1.112 46.265 45.100 0.088 0.000 0.644 134 G HN 0.482 nan 8.290 nan 0.000 0.537 135 K N 0.819 121.309 120.400 0.150 0.000 2.203 135 K HA 0.537 4.896 4.320 0.066 0.000 0.251 135 K C -2.760 173.922 176.600 0.136 0.000 0.944 135 K CA -2.289 54.087 56.287 0.149 0.000 0.829 135 K CB 2.199 34.827 32.500 0.212 0.000 1.125 135 K HN -0.062 nan 8.250 nan 0.000 0.430 136 P HA 0.096 nan 4.420 nan 0.000 0.271 136 P C -0.649 176.666 177.300 0.025 0.000 1.226 136 P CA -0.068 63.066 63.100 0.057 0.000 0.765 136 P CB 0.392 32.100 31.700 0.013 0.000 0.835 137 I N 3.458 124.053 120.570 0.042 0.000 2.437 137 I HA 0.266 4.476 4.170 0.066 0.000 0.298 137 I C 0.965 177.103 176.117 0.036 0.000 0.984 137 I CA -0.751 60.541 61.300 -0.015 0.000 1.214 137 I CB 0.532 38.462 38.000 -0.117 0.000 1.365 137 I HN 0.424 nan 8.210 nan 0.000 0.469 138 H N 4.318 123.449 119.070 0.101 0.000 2.615 138 H HA 0.235 4.831 4.556 0.067 0.000 0.363 138 H C 0.236 175.705 175.328 0.234 0.000 1.148 138 H CA 0.239 56.414 56.048 0.212 0.000 1.401 138 H CB 0.611 30.463 29.762 0.150 0.000 1.461 138 H HN 0.419 nan 8.280 nan 0.000 0.588 139 H N 0.900 120.189 119.070 0.365 0.000 2.490 139 H HA 0.145 4.741 4.556 0.066 0.000 0.354 139 H C -0.776 174.756 175.328 0.341 0.000 1.365 139 H CA -0.312 55.953 56.048 0.363 0.000 1.413 139 H CB 1.148 31.092 29.762 0.302 0.000 1.631 139 H HN 0.397 nan 8.280 nan 0.000 0.607 140 F N 1.436 121.529 119.950 0.238 0.000 2.716 140 F HA 0.193 4.759 4.527 0.065 0.000 0.354 140 F C -0.230 175.637 175.800 0.113 0.000 1.168 140 F CA -0.814 57.256 58.000 0.117 0.000 1.045 140 F CB -0.234 38.788 39.000 0.037 0.000 1.311 140 F HN 0.545 nan 8.300 nan 0.000 0.477 141 L N 5.718 126.726 121.223 -0.358 0.000 3.843 141 L HA -0.254 4.125 4.340 0.066 0.000 0.411 141 L C 1.170 177.990 176.870 -0.084 0.000 1.205 141 L CA 0.769 55.417 54.840 -0.319 0.000 0.945 141 L CB -2.029 39.715 42.059 -0.526 0.000 1.929 141 L HN 1.147 nan 8.230 nan 0.000 0.934 142 G N -0.923 107.883 108.800 0.010 0.000 2.203 142 G HA2 -0.376 3.624 3.960 0.066 0.000 0.263 142 G HA3 -0.376 3.624 3.960 0.066 0.000 0.263 142 G C 0.687 175.645 174.900 0.096 0.000 1.012 142 G CA 1.460 46.587 45.100 0.045 0.000 0.749 142 G HN 0.773 nan 8.290 nan 0.000 0.512 143 T N -4.843 109.793 114.554 0.137 0.000 3.393 143 T HA 0.498 4.888 4.350 0.066 0.000 0.231 143 T C 1.086 175.919 174.700 0.221 0.000 0.983 143 T CA 1.099 63.292 62.100 0.154 0.000 1.272 143 T CB 0.257 69.206 68.868 0.136 0.000 1.214 143 T HN 1.394 nan 8.240 nan 0.000 0.368 144 S N 1.835 117.672 115.700 0.229 0.000 3.530 144 S HA -0.110 4.399 4.470 0.066 0.000 0.472 144 S C 0.767 175.430 174.600 0.106 0.000 0.818 144 S CA 0.651 58.958 58.200 0.178 0.000 1.367 144 S CB -1.628 61.731 63.200 0.265 0.000 0.912 144 S HN 1.145 nan 8.310 nan 0.000 0.672 145 T N -2.202 112.357 114.554 0.009 0.000 3.069 145 T HA 0.284 4.674 4.350 0.066 0.000 0.252 145 T C 0.396 175.211 174.700 0.191 0.000 1.053 145 T CA -0.061 62.057 62.100 0.030 0.000 0.964 145 T CB -0.109 68.773 68.868 0.023 0.000 1.005 145 T HN 0.344 nan 8.240 nan 0.000 0.532 146 F N 3.079 123.100 119.950 0.119 0.000 2.733 146 F HA 0.676 5.243 4.527 0.066 0.000 0.344 146 F C 0.788 176.720 175.800 0.220 0.000 1.179 146 F CA -1.494 56.658 58.000 0.254 0.000 1.316 146 F CB -1.109 37.969 39.000 0.130 0.000 1.577 146 F HN 0.194 nan 8.300 nan 0.000 0.591 147 S N -0.454 115.318 115.700 0.121 0.000 2.547 147 S HA 0.229 4.739 4.470 0.066 0.000 0.270 147 S C 0.608 174.968 174.600 -0.400 0.000 1.150 147 S CA -0.480 57.705 58.200 -0.024 0.000 0.850 147 S CB 1.699 64.912 63.200 0.023 0.000 1.118 147 S HN 0.228 nan 8.310 nan 0.000 0.461 148 Q N 0.856 120.478 119.800 -0.297 0.000 2.224 148 Q HA 0.064 4.443 4.340 0.066 0.000 0.203 148 Q C -0.775 174.790 176.000 -0.725 0.000 0.970 148 Q CA 1.428 56.901 55.803 -0.549 0.000 0.865 148 Q CB 0.009 28.636 28.738 -0.185 0.000 0.922 148 Q HN 0.701 nan 8.270 nan 0.000 0.445 149 Y N -1.919 118.293 120.300 -0.147 0.000 2.524 149 Y HA 0.409 4.999 4.550 0.067 0.000 0.347 149 Y C 0.043 175.976 175.900 0.055 0.000 1.005 149 Y CA -0.657 57.401 58.100 -0.070 0.000 1.025 149 Y CB 2.271 40.723 38.460 -0.014 0.000 1.275 149 Y HN -0.321 nan 8.280 nan 0.000 0.460 150 T N 0.885 115.551 114.554 0.187 0.000 2.816 150 T HA 0.767 5.157 4.350 0.066 0.000 0.299 150 T C -2.084 172.661 174.700 0.074 0.000 1.230 150 T CA -0.550 61.672 62.100 0.203 0.000 1.007 150 T CB 1.266 70.273 68.868 0.232 0.000 1.289 150 T HN 0.344 nan 8.240 nan 0.000 0.508 151 V N 2.981 122.900 119.914 0.010 0.000 2.531 151 V HA 0.755 4.914 4.120 0.066 0.000 0.301 151 V C -0.169 175.943 176.094 0.029 0.000 1.034 151 V CA -0.664 61.626 62.300 -0.017 0.000 0.865 151 V CB 1.332 33.099 31.823 -0.092 0.000 0.995 151 V HN 0.871 nan 8.190 nan 0.000 0.424 152 V N 0.469 120.391 119.914 0.013 0.000 2.914 152 V HA 0.693 4.853 4.120 0.066 0.000 0.314 152 V C -0.401 175.684 176.094 -0.015 0.000 1.084 152 V CA -0.812 61.494 62.300 0.010 0.000 0.963 152 V CB 2.179 34.017 31.823 0.025 0.000 1.025 152 V HN 0.731 nan 8.190 nan 0.000 0.432 153 D N 1.729 122.113 120.400 -0.027 0.000 2.368 153 D HA 0.081 4.761 4.640 0.066 0.000 0.240 153 D C 0.869 177.165 176.300 -0.008 0.000 1.169 153 D CA 0.390 54.378 54.000 -0.021 0.000 0.906 153 D CB 1.841 42.617 40.800 -0.039 0.000 1.187 153 D HN 0.941 nan 8.370 nan 0.000 0.435 154 E N 0.845 121.054 120.200 0.015 0.000 2.153 154 E HA -0.182 4.207 4.350 0.066 0.000 0.194 154 E C 2.025 178.619 176.600 -0.010 0.000 0.988 154 E CA 0.836 57.246 56.400 0.016 0.000 0.811 154 E CB -0.063 29.671 29.700 0.057 0.000 0.746 154 E HN 0.597 nan 8.360 nan 0.000 0.466 155 I N -1.934 118.620 120.570 -0.028 0.000 2.916 155 I HA -0.040 4.170 4.170 0.066 0.000 0.267 155 I C 1.146 177.228 176.117 -0.058 0.000 1.263 155 I CA 0.810 62.082 61.300 -0.047 0.000 1.471 155 I CB 0.233 38.195 38.000 -0.064 0.000 1.089 155 I HN -0.126 nan 8.210 nan 0.000 0.468 156 S N 1.107 116.775 115.700 -0.053 0.000 2.537 156 S HA 0.411 4.920 4.470 0.066 0.000 0.246 156 S C -0.025 174.547 174.600 -0.047 0.000 1.036 156 S CA -0.191 57.971 58.200 -0.065 0.000 1.041 156 S CB 0.193 63.361 63.200 -0.054 0.000 0.799 156 S HN 0.405 nan 8.310 nan 0.000 0.456 157 V N -0.230 119.662 119.914 -0.036 0.000 2.851 157 V HA 0.918 5.078 4.120 0.066 0.000 0.307 157 V C -1.506 174.578 176.094 -0.017 0.000 1.129 157 V CA -0.769 61.518 62.300 -0.022 0.000 0.932 157 V CB 1.631 33.448 31.823 -0.010 0.000 1.024 157 V HN 0.180 nan 8.190 nan 0.000 0.426 158 A N 5.119 127.933 122.820 -0.011 0.000 2.331 158 A HA 0.750 5.110 4.320 0.066 0.000 0.320 158 A C -0.417 177.170 177.584 0.005 0.000 1.138 158 A CA -0.831 51.206 52.037 -0.000 0.000 0.790 158 A CB 1.421 20.425 19.000 0.008 0.000 1.206 158 A HN 1.104 nan 8.150 nan 0.000 0.470 159 K N 3.042 123.446 120.400 0.007 0.000 2.322 159 K HA 0.481 4.840 4.320 0.066 0.000 0.283 159 K C -0.304 176.303 176.600 0.012 0.000 1.042 159 K CA -0.193 56.099 56.287 0.008 0.000 0.958 159 K CB 0.180 32.684 32.500 0.008 0.000 0.984 159 K HN 0.698 nan 8.250 nan 0.000 0.473 160 I N -0.508 120.069 120.570 0.012 0.000 3.100 160 I HA 0.375 4.585 4.170 0.066 0.000 0.312 160 I C -0.202 175.925 176.117 0.016 0.000 1.063 160 I CA -1.209 60.101 61.300 0.017 0.000 1.031 160 I CB 1.197 39.208 38.000 0.018 0.000 1.243 160 I HN 0.505 nan 8.210 nan 0.000 0.483 161 D N 2.101 122.513 120.400 0.021 0.000 2.531 161 D HA 0.056 4.736 4.640 0.066 0.000 0.239 161 D C 1.128 177.437 176.300 0.016 0.000 1.144 161 D CA 0.662 54.673 54.000 0.019 0.000 0.869 161 D CB 1.638 42.452 40.800 0.024 0.000 1.160 161 D HN 0.735 nan 8.370 nan 0.000 0.484 162 A N 3.957 126.783 122.820 0.010 0.000 2.076 162 A HA -0.066 4.294 4.320 0.066 0.000 0.220 162 A C 1.858 179.447 177.584 0.009 0.000 1.160 162 A CA 1.803 53.844 52.037 0.008 0.000 0.653 162 A CB -0.256 18.747 19.000 0.005 0.000 0.801 162 A HN 0.632 nan 8.150 nan 0.000 0.455 163 A N 0.066 122.892 122.820 0.011 0.000 2.345 163 A HA 0.419 4.779 4.320 0.066 0.000 0.225 163 A C 1.100 178.700 177.584 0.027 0.000 1.243 163 A CA 0.514 52.559 52.037 0.012 0.000 0.875 163 A CB -0.559 18.442 19.000 0.003 0.000 0.929 163 A HN 0.617 nan 8.150 nan 0.000 0.502 164 S N 1.270 116.992 115.700 0.036 0.000 2.565 164 S HA 0.434 4.944 4.470 0.066 0.000 0.276 164 S C -2.782 171.848 174.600 0.050 0.000 1.326 164 S CA -1.353 56.885 58.200 0.064 0.000 1.045 164 S CB 0.486 63.724 63.200 0.065 0.000 0.918 164 S HN 0.221 nan 8.310 nan 0.000 0.505 165 P HA 0.241 nan 4.420 nan 0.000 0.273 165 P C 0.548 177.852 177.300 0.006 0.000 1.428 165 P CA -0.391 62.742 63.100 0.055 0.000 0.995 165 P CB 0.252 32.014 31.700 0.104 0.000 1.286 166 L N 2.008 123.232 121.223 0.002 0.000 2.187 166 L HA -0.197 4.183 4.340 0.066 0.000 0.213 166 L C 1.723 178.586 176.870 -0.012 0.000 1.100 166 L CA 1.625 56.458 54.840 -0.011 0.000 0.765 166 L CB -0.679 41.379 42.059 -0.001 0.000 0.904 166 L HN 0.251 nan 8.230 nan 0.000 0.437 167 E N -0.026 120.173 120.200 -0.001 0.000 2.418 167 E HA -0.136 4.253 4.350 0.066 0.000 0.197 167 E C 1.787 178.372 176.600 -0.024 0.000 1.026 167 E CA 0.782 57.184 56.400 0.003 0.000 0.862 167 E CB 0.113 29.821 29.700 0.014 0.000 0.799 167 E HN 0.444 nan 8.360 nan 0.000 0.518 168 K N -0.623 119.736 120.400 -0.068 0.000 2.403 168 K HA 0.083 4.443 4.320 0.066 0.000 0.199 168 K C 1.635 178.070 176.600 -0.275 0.000 1.199 168 K CA 0.706 56.902 56.287 -0.151 0.000 0.924 168 K CB 0.662 33.068 32.500 -0.156 0.000 1.137 168 K HN 0.074 nan 8.250 nan 0.000 0.510 169 V N 0.210 119.957 119.914 -0.278 0.000 3.573 169 V HA -0.077 4.083 4.120 0.066 0.000 0.270 169 V C 2.071 178.094 176.094 -0.118 0.000 1.221 169 V CA 0.530 62.652 62.300 -0.297 0.000 1.163 169 V CB -1.437 30.231 31.823 -0.258 0.000 0.847 169 V HN 0.424 nan 8.190 nan 0.000 0.468 170 C N -0.595 118.665 119.300 -0.067 0.000 2.419 170 C HA 0.058 4.557 4.460 0.066 0.000 0.283 170 C C 2.279 177.281 174.990 0.019 0.000 1.373 170 C CA 0.360 59.374 59.018 -0.006 0.000 1.781 170 C CB -1.791 25.959 27.740 0.016 0.000 1.886 170 C HN 0.572 nan 8.230 nan 0.000 0.520 171 L N 0.566 121.787 121.223 -0.003 0.000 2.291 171 L HA 0.037 4.417 4.340 0.066 0.000 0.214 171 L C 2.614 179.570 176.870 0.143 0.000 1.120 171 L CA 1.101 55.976 54.840 0.059 0.000 0.799 171 L CB -0.486 41.595 42.059 0.036 0.000 0.925 171 L HN 0.292 nan 8.230 nan 0.000 0.446 172 I N 0.031 120.662 120.570 0.102 0.000 2.830 172 I HA -0.128 4.081 4.170 0.066 0.000 0.263 172 I C 2.410 178.703 176.117 0.294 0.000 1.230 172 I CA 0.926 62.338 61.300 0.186 0.000 1.480 172 I CB -0.480 37.575 38.000 0.093 0.000 1.095 172 I HN 0.247 nan 8.210 nan 0.000 0.455 173 G N -0.766 108.185 108.800 0.252 0.000 2.534 173 G HA2 -0.167 3.833 3.960 0.066 0.000 0.217 173 G HA3 -0.167 3.833 3.960 0.066 0.000 0.217 173 G C 1.190 176.389 174.900 0.500 0.000 1.128 173 G CA 0.957 46.227 45.100 0.283 0.000 0.784 173 G HN 0.502 nan 8.290 nan 0.000 0.542 174 C N -2.595 117.005 119.300 0.499 0.000 3.301 174 C HA 0.446 4.946 4.460 0.066 0.000 0.172 174 C C 2.876 178.114 174.990 0.413 0.000 2.629 174 C CA 1.521 60.926 59.018 0.646 0.000 0.959 174 C CB -0.479 27.550 27.740 0.481 0.000 1.292 174 C HN 0.372 nan 8.230 nan 0.000 0.693 175 G N 0.745 109.699 108.800 0.257 0.000 2.529 175 G HA2 -0.268 3.732 3.960 0.066 0.000 0.219 175 G HA3 -0.268 3.732 3.960 0.066 0.000 0.219 175 G C 1.345 176.327 174.900 0.136 0.000 1.177 175 G CA 1.714 46.922 45.100 0.180 0.000 0.773 175 G HN 0.656 nan 8.290 nan 0.000 0.573 176 F N 2.131 122.101 119.950 0.033 0.000 2.084 176 F HA -0.063 4.506 4.527 0.071 0.000 0.296 176 F C 2.969 178.735 175.800 -0.056 0.000 1.111 176 F CA 1.993 59.963 58.000 -0.049 0.000 1.224 176 F CB -0.437 38.482 39.000 -0.134 0.000 0.991 176 F HN 0.166 nan 8.300 nan 0.000 0.471 177 S N -0.235 115.362 115.700 -0.171 0.000 2.368 177 S HA -0.200 4.310 4.470 0.066 0.000 0.225 177 S C 1.943 176.396 174.600 -0.245 0.000 1.030 177 S CA 1.770 59.789 58.200 -0.301 0.000 0.999 177 S CB -0.866 62.092 63.200 -0.403 0.000 0.844 177 S HN 0.501 nan 8.310 nan 0.000 0.459 178 T N 1.721 116.185 114.554 -0.150 0.000 2.674 178 T HA -0.051 4.339 4.350 0.066 0.000 0.265 178 T C 2.110 176.746 174.700 -0.108 0.000 1.039 178 T CA 1.449 63.518 62.100 -0.052 0.000 1.150 178 T CB -0.965 67.998 68.868 0.159 0.000 0.864 178 T HN 0.550 nan 8.240 nan 0.000 0.427 179 G N -0.137 108.577 108.800 -0.143 0.000 2.453 179 G HA2 -0.242 3.758 3.960 0.066 0.000 0.215 179 G HA3 -0.242 3.758 3.960 0.066 0.000 0.215 179 G C 1.389 176.119 174.900 -0.285 0.000 1.201 179 G CA 0.795 45.783 45.100 -0.187 0.000 0.784 179 G HN 0.482 nan 8.290 nan 0.000 0.545 180 Y N 1.925 121.868 120.300 -0.594 0.000 2.114 180 Y HA -0.143 4.451 4.550 0.073 0.000 0.282 180 Y C 2.853 178.549 175.900 -0.340 0.000 1.165 180 Y CA 1.934 59.680 58.100 -0.591 0.000 1.148 180 Y CB -0.566 37.218 38.460 -1.127 0.000 0.972 180 Y HN 0.139 nan 8.280 nan 0.000 0.504 181 G N -1.743 106.957 108.800 -0.167 0.000 2.408 181 G HA2 -0.213 3.787 3.960 0.066 0.000 0.217 181 G HA3 -0.213 3.787 3.960 0.066 0.000 0.217 181 G C 1.863 176.526 174.900 -0.395 0.000 1.150 181 G CA 0.938 45.764 45.100 -0.456 0.000 0.776 181 G HN 0.430 nan 8.290 nan 0.000 0.542 182 S N 0.887 116.441 115.700 -0.244 0.000 2.383 182 S HA -0.068 4.442 4.470 0.066 0.000 0.229 182 S C 2.725 177.338 174.600 0.021 0.000 1.030 182 S CA 1.335 59.494 58.200 -0.068 0.000 1.002 182 S CB -0.277 62.943 63.200 0.033 0.000 0.829 182 S HN 0.593 nan 8.310 nan 0.000 0.467 183 A N 0.643 123.335 122.820 -0.213 0.000 1.855 183 A HA 0.059 4.418 4.320 0.066 0.000 0.213 183 A C 2.263 179.696 177.584 -0.252 0.000 1.195 183 A CA 1.233 53.145 52.037 -0.209 0.000 0.610 183 A CB -0.606 18.119 19.000 -0.459 0.000 0.837 183 A HN 0.351 nan 8.150 nan 0.000 0.444 184 V N -0.360 119.320 119.914 -0.390 0.000 2.788 184 V HA -0.047 4.113 4.120 0.066 0.000 0.251 184 V C 2.296 178.237 176.094 -0.256 0.000 1.068 184 V CA 2.154 64.248 62.300 -0.343 0.000 1.090 184 V CB -0.278 31.278 31.823 -0.445 0.000 0.710 184 V HN 0.684 nan 8.190 nan 0.000 0.467 185 K N -0.733 119.486 120.400 -0.301 0.000 2.367 185 K HA 0.104 4.464 4.320 0.066 0.000 0.198 185 K C 1.760 178.244 176.600 -0.195 0.000 1.132 185 K CA 0.556 56.679 56.287 -0.274 0.000 0.941 185 K CB 0.705 32.905 32.500 -0.500 0.000 1.052 185 K HN 0.181 nan 8.250 nan 0.000 0.507 186 V N 1.011 120.816 119.914 -0.181 0.000 2.326 186 V HA 0.041 4.201 4.120 0.066 0.000 0.237 186 V C 2.292 178.368 176.094 -0.031 0.000 1.044 186 V CA 1.722 63.967 62.300 -0.092 0.000 1.035 186 V CB -0.276 31.509 31.823 -0.064 0.000 0.675 186 V HN 0.402 nan 8.190 nan 0.000 0.470 187 A N -0.831 121.994 122.820 0.009 0.000 1.930 187 A HA -0.158 4.201 4.320 0.066 0.000 0.217 187 A C 1.229 178.775 177.584 -0.064 0.000 1.175 187 A CA 1.429 53.476 52.037 0.017 0.000 0.627 187 A CB -0.414 18.600 19.000 0.023 0.000 0.815 187 A HN 0.639 nan 8.150 nan 0.000 0.443 188 K N -1.310 118.996 120.400 -0.156 0.000 3.353 188 K HA -0.096 4.264 4.320 0.066 0.000 0.272 188 K C -0.493 175.892 176.600 -0.358 0.000 1.071 188 K CA 0.322 56.503 56.287 -0.177 0.000 0.789 188 K CB -2.295 30.169 32.500 -0.059 0.000 1.325 188 K HN 0.230 nan 8.250 nan 0.000 0.464 189 V N 1.640 121.192 119.914 -0.604 0.000 2.644 189 V HA -0.040 4.120 4.120 0.066 0.000 0.305 189 V C 1.300 177.167 176.094 -0.380 0.000 1.053 189 V CA 0.966 62.709 62.300 -0.927 0.000 1.186 189 V CB 0.780 32.256 31.823 -0.579 0.000 0.895 189 V HN 0.523 nan 8.190 nan 0.000 0.490 190 T N 2.630 117.072 114.554 -0.186 0.000 2.929 190 T HA 0.506 4.896 4.350 0.066 0.000 0.284 190 T C -0.315 174.411 174.700 0.043 0.000 1.014 190 T CA -0.827 61.285 62.100 0.021 0.000 1.051 190 T CB 1.447 70.410 68.868 0.158 0.000 1.028 190 T HN 0.636 nan 8.240 nan 0.000 0.485 191 Q N 0.812 120.628 119.800 0.027 0.000 2.286 191 Q HA 0.382 4.761 4.340 0.066 0.000 0.290 191 Q C 1.395 177.424 176.000 0.048 0.000 1.049 191 Q CA 1.651 57.471 55.803 0.030 0.000 0.923 191 Q CB -0.464 28.286 28.738 0.020 0.000 1.183 191 Q HN 1.395 nan 8.270 nan 0.000 0.383 192 G N 2.557 111.388 108.800 0.051 0.000 2.176 192 G HA2 -0.307 3.693 3.960 0.066 0.000 0.253 192 G HA3 -0.307 3.693 3.960 0.066 0.000 0.253 192 G C 0.151 175.099 174.900 0.081 0.000 0.979 192 G CA 0.379 45.511 45.100 0.054 0.000 0.641 192 G HN 1.170 nan 8.290 nan 0.000 0.530 193 S N -0.552 115.225 115.700 0.128 0.000 2.634 193 S HA 0.672 5.181 4.470 0.066 0.000 0.261 193 S C 0.145 174.848 174.600 0.171 0.000 1.271 193 S CA 0.580 58.897 58.200 0.196 0.000 0.985 193 S CB 1.721 65.164 63.200 0.405 0.000 0.968 193 S HN 0.554 nan 8.310 nan 0.000 0.568 194 T N 0.870 115.534 114.554 0.183 0.000 2.797 194 T HA 0.603 4.993 4.350 0.066 0.000 0.279 194 T C -0.652 174.179 174.700 0.217 0.000 0.991 194 T CA -0.427 61.761 62.100 0.146 0.000 0.979 194 T CB 0.259 69.180 68.868 0.089 0.000 0.943 194 T HN 0.799 nan 8.240 nan 0.000 0.444 195 C N 2.396 121.819 119.300 0.204 0.000 2.802 195 C HA 0.952 5.452 4.460 0.066 0.000 0.307 195 C C 0.040 175.153 174.990 0.205 0.000 1.222 195 C CA -0.956 58.236 59.018 0.290 0.000 1.580 195 C CB 1.085 29.039 27.740 0.358 0.000 2.119 195 C HN 1.012 nan 8.230 nan 0.000 0.479 196 A N 1.502 124.478 122.820 0.259 0.000 2.356 196 A HA 0.829 5.188 4.320 0.066 0.000 0.310 196 A C -1.260 176.529 177.584 0.342 0.000 1.075 196 A CA -0.314 51.832 52.037 0.182 0.000 0.746 196 A CB 1.005 20.083 19.000 0.130 0.000 1.221 196 A HN 0.769 nan 8.150 nan 0.000 0.443 197 V N 2.810 122.837 119.914 0.188 0.000 2.376 197 V HA 0.376 4.536 4.120 0.066 0.000 0.287 197 V C -1.257 174.928 176.094 0.151 0.000 1.015 197 V CA -0.243 62.210 62.300 0.255 0.000 0.834 197 V CB 0.714 32.599 31.823 0.104 0.000 1.001 197 V HN 0.708 nan 8.190 nan 0.000 0.428 198 F N 3.144 123.188 119.950 0.157 0.000 2.390 198 F HA 0.714 5.240 4.527 -0.001 0.000 0.361 198 F C 0.954 176.829 175.800 0.127 0.000 1.124 198 F CA -0.088 57.989 58.000 0.128 0.000 1.149 198 F CB 1.331 40.402 39.000 0.118 0.000 1.160 198 F HN 0.745 nan 8.300 nan 0.000 0.501 199 G N 4.140 113.083 108.800 0.238 0.000 3.444 199 G HA2 -0.101 3.899 3.960 0.066 0.000 0.685 199 G HA3 -0.101 3.899 3.960 0.066 0.000 0.685 199 G C -0.845 174.141 174.900 0.143 0.000 1.145 199 G CA -1.113 44.100 45.100 0.188 0.000 0.973 199 G HN 0.658 nan 8.290 nan 0.000 0.525 200 L N 2.726 124.027 121.223 0.131 0.000 3.141 200 L HA 0.442 4.822 4.340 0.066 0.000 0.263 200 L C 1.564 178.493 176.870 0.097 0.000 1.312 200 L CA 0.038 54.947 54.840 0.116 0.000 1.012 200 L CB 0.197 42.348 42.059 0.154 0.000 1.408 200 L HN 0.748 nan 8.230 nan 0.000 0.559 201 G N -0.542 108.312 108.800 0.089 0.000 2.508 201 G HA2 0.330 4.330 3.960 0.066 0.000 0.278 201 G HA3 0.330 4.330 3.960 0.066 0.000 0.278 201 G C 1.069 176.012 174.900 0.072 0.000 1.389 201 G CA 0.222 45.366 45.100 0.073 0.000 1.050 201 G HN 0.274 nan 8.290 nan 0.000 0.522 202 G N -1.242 107.598 108.800 0.067 0.000 2.476 202 G HA2 -0.203 3.797 3.960 0.066 0.000 0.218 202 G HA3 -0.203 3.797 3.960 0.066 0.000 0.218 202 G C 1.633 176.581 174.900 0.081 0.000 1.164 202 G CA 1.654 46.800 45.100 0.076 0.000 0.768 202 G HN 0.438 nan 8.290 nan 0.000 0.560 203 V N 1.310 121.268 119.914 0.072 0.000 2.323 203 V HA 0.015 4.175 4.120 0.066 0.000 0.244 203 V C 3.141 179.252 176.094 0.028 0.000 1.041 203 V CA 1.865 64.200 62.300 0.057 0.000 1.025 203 V CB -1.075 30.794 31.823 0.077 0.000 0.656 203 V HN 0.443 nan 8.190 nan 0.000 0.451 204 G N 0.006 108.837 108.800 0.050 0.000 2.422 204 G HA2 -0.197 3.803 3.960 0.066 0.000 0.218 204 G HA3 -0.197 3.803 3.960 0.066 0.000 0.218 204 G C 1.590 176.495 174.900 0.007 0.000 1.146 204 G CA 0.827 45.947 45.100 0.033 0.000 0.769 204 G HN 0.460 nan 8.290 nan 0.000 0.547 205 L N 0.936 122.185 121.223 0.044 0.000 2.131 205 L HA -0.082 4.298 4.340 0.066 0.000 0.210 205 L C 3.071 179.976 176.870 0.059 0.000 1.092 205 L CA 1.139 56.014 54.840 0.058 0.000 0.759 205 L CB -0.257 41.854 42.059 0.086 0.000 0.903 205 L HN 0.178 nan 8.230 nan 0.000 0.435 206 S N -0.754 114.972 115.700 0.045 0.000 2.406 206 S HA -0.089 4.421 4.470 0.066 0.000 0.228 206 S C 2.024 176.562 174.600 -0.104 0.000 1.020 206 S CA 0.763 58.969 58.200 0.010 0.000 0.965 206 S CB -0.036 63.117 63.200 -0.078 0.000 0.798 206 S HN 0.163 nan 8.310 nan 0.000 0.488 207 V N 2.188 121.999 119.914 -0.171 0.000 2.358 207 V HA -0.114 4.045 4.120 0.066 0.000 0.246 207 V C 2.070 177.979 176.094 -0.309 0.000 1.047 207 V CA 1.353 63.437 62.300 -0.360 0.000 1.035 207 V CB -0.626 30.889 31.823 -0.514 0.000 0.658 207 V HN 0.446 nan 8.190 nan 0.000 0.452 208 I N -0.488 119.987 120.570 -0.159 0.000 2.208 208 I HA -0.320 3.890 4.170 0.066 0.000 0.245 208 I C 2.516 178.620 176.117 -0.021 0.000 1.097 208 I CA 1.855 63.108 61.300 -0.079 0.000 1.363 208 I CB -0.284 37.706 38.000 -0.016 0.000 1.051 208 I HN 0.291 nan 8.210 nan 0.000 0.413 209 M N -0.005 119.628 119.600 0.055 0.000 2.159 209 M HA -0.108 4.411 4.480 0.066 0.000 0.263 209 M C 2.332 178.730 176.300 0.164 0.000 1.063 209 M CA 1.873 57.276 55.300 0.171 0.000 1.110 209 M CB -0.803 31.992 32.600 0.326 0.000 1.374 209 M HN 0.352 nan 8.290 nan 0.000 0.411 210 G N -0.576 108.219 108.800 -0.008 0.000 2.421 210 G HA2 -0.159 3.841 3.960 0.066 0.000 0.217 210 G HA3 -0.159 3.841 3.960 0.066 0.000 0.217 210 G C 1.514 176.254 174.900 -0.266 0.000 1.143 210 G CA 0.634 45.510 45.100 -0.373 0.000 0.784 210 G HN 0.435 nan 8.290 nan 0.000 0.541 211 C N -0.035 119.143 119.300 -0.203 0.000 2.453 211 C HA 0.071 4.570 4.460 0.066 0.000 0.277 211 C C 2.744 177.697 174.990 -0.061 0.000 1.262 211 C CA 1.221 60.154 59.018 -0.142 0.000 1.718 211 C CB -0.537 27.140 27.740 -0.105 0.000 2.031 211 C HN 0.554 nan 8.230 nan 0.000 0.480 212 K N 1.144 121.535 120.400 -0.016 0.000 2.026 212 K HA -0.130 4.230 4.320 0.066 0.000 0.208 212 K C 2.075 178.699 176.600 0.040 0.000 1.048 212 K CA 1.692 57.995 56.287 0.027 0.000 0.929 212 K CB -0.338 32.195 32.500 0.055 0.000 0.713 212 K HN 0.391 nan 8.250 nan 0.000 0.439 213 A N 0.694 123.552 122.820 0.063 0.000 1.940 213 A HA -0.098 4.262 4.320 0.066 0.000 0.219 213 A C 2.235 179.827 177.584 0.012 0.000 1.176 213 A CA 1.867 53.956 52.037 0.087 0.000 0.631 213 A CB -0.780 18.335 19.000 0.191 0.000 0.814 213 A HN 0.472 nan 8.150 nan 0.000 0.446 214 A N -1.935 120.849 122.820 -0.061 0.000 2.168 214 A HA 0.382 4.741 4.320 0.066 0.000 0.215 214 A C 1.779 179.343 177.584 -0.034 0.000 1.152 214 A CA 1.346 53.337 52.037 -0.076 0.000 0.716 214 A CB -0.847 18.062 19.000 -0.152 0.000 0.794 214 A HN 1.947 nan 8.150 nan 0.000 0.465 215 G N -2.025 106.770 108.800 -0.009 0.000 2.130 215 G HA2 0.166 4.166 3.960 0.066 0.000 0.216 215 G HA3 0.166 4.166 3.960 0.066 0.000 0.216 215 G C 0.358 175.270 174.900 0.019 0.000 0.999 215 G CA 0.156 45.262 45.100 0.011 0.000 0.686 215 G HN 1.560 nan 8.290 nan 0.000 0.515 216 A N -0.213 122.617 122.820 0.017 0.000 2.561 216 A HA 0.672 5.032 4.320 0.066 0.000 0.234 216 A C 1.648 179.261 177.584 0.048 0.000 1.055 216 A CA 1.225 53.291 52.037 0.047 0.000 0.756 216 A CB 0.448 19.480 19.000 0.054 0.000 0.986 216 A HN 1.849 nan 8.150 nan 0.000 0.505 217 A N 2.249 125.103 122.820 0.057 0.000 2.044 217 A HA 0.275 4.635 4.320 0.066 0.000 0.213 217 A C 1.242 178.850 177.584 0.040 0.000 1.169 217 A CA 0.798 52.861 52.037 0.043 0.000 0.724 217 A CB 0.097 19.122 19.000 0.041 0.000 0.840 217 A HN 0.759 nan 8.150 nan 0.000 0.463 218 R N -0.208 120.323 120.500 0.051 0.000 2.514 218 R HA 0.619 4.999 4.340 0.066 0.000 0.296 218 R C -1.980 174.351 176.300 0.052 0.000 1.012 218 R CA -0.378 55.746 56.100 0.041 0.000 0.897 218 R CB 1.208 31.531 30.300 0.038 0.000 1.184 218 R HN 0.268 nan 8.270 nan 0.000 0.440 219 I N 6.415 127.003 120.570 0.031 0.000 2.448 219 I HA 0.334 4.544 4.170 0.066 0.000 0.281 219 I C -0.415 175.698 176.117 -0.006 0.000 1.027 219 I CA -0.618 60.700 61.300 0.031 0.000 1.111 219 I CB 1.731 39.742 38.000 0.020 0.000 1.236 219 I HN 0.455 nan 8.210 nan 0.000 0.452 220 I N 5.302 125.864 120.570 -0.013 0.000 2.304 220 I HA 0.386 4.595 4.170 0.066 0.000 0.291 220 I C 0.928 176.979 176.117 -0.109 0.000 1.018 220 I CA -0.195 61.058 61.300 -0.078 0.000 1.260 220 I CB 1.297 39.243 38.000 -0.090 0.000 1.390 220 I HN 0.580 nan 8.210 nan 0.000 0.475 221 G N 5.698 114.408 108.800 -0.151 0.000 2.356 221 G HA2 0.580 4.580 3.960 0.066 0.000 0.298 221 G HA3 0.580 4.580 3.960 0.066 0.000 0.298 221 G C -0.717 174.052 174.900 -0.218 0.000 1.145 221 G CA -0.295 44.720 45.100 -0.141 0.000 0.850 221 G HN 0.369 nan 8.290 nan 0.000 0.487 222 V N 2.716 122.513 119.914 -0.195 0.000 2.531 222 V HA 0.603 4.762 4.120 0.066 0.000 0.301 222 V C -0.865 175.253 176.094 0.040 0.000 1.034 222 V CA -0.744 61.433 62.300 -0.204 0.000 0.865 222 V CB 1.834 33.270 31.823 -0.644 0.000 0.995 222 V HN 0.808 nan 8.190 nan 0.000 0.424 223 D N 2.281 122.828 120.400 0.245 0.000 2.717 223 D HA 0.351 5.031 4.640 0.066 0.000 0.223 223 D C 0.399 176.831 176.300 0.220 0.000 1.240 223 D CA -0.461 53.689 54.000 0.250 0.000 0.801 223 D CB 2.515 43.478 40.800 0.272 0.000 1.556 223 D HN 0.504 nan 8.370 nan 0.000 0.462 224 I N -0.564 120.078 120.570 0.120 0.000 3.578 224 I HA 0.253 4.463 4.170 0.066 0.000 0.295 224 I C 0.523 176.628 176.117 -0.020 0.000 1.280 224 I CA 0.006 61.351 61.300 0.075 0.000 1.347 224 I CB -0.001 38.045 38.000 0.077 0.000 1.051 224 I HN -0.047 nan 8.210 nan 0.000 0.460 225 N N 3.195 121.848 118.700 -0.079 0.000 2.699 225 N HA 0.098 4.878 4.740 0.066 0.000 0.232 225 N C 0.972 176.208 175.510 -0.457 0.000 1.027 225 N CA -0.294 52.655 53.050 -0.167 0.000 0.920 225 N CB 0.935 39.369 38.487 -0.088 0.000 1.148 225 N HN 0.417 nan 8.380 nan 0.000 0.509 226 K N 1.592 121.631 120.400 -0.601 0.000 2.360 226 K HA -0.073 4.287 4.320 0.066 0.000 0.201 226 K C -0.097 176.054 176.600 -0.747 0.000 1.046 226 K CA 0.988 56.566 56.287 -1.180 0.000 0.945 226 K CB 0.248 32.390 32.500 -0.596 0.000 0.750 226 K HN 0.198 nan 8.250 nan 0.000 0.464 227 D N 1.436 121.622 120.400 -0.356 0.000 2.310 227 D HA -0.078 4.601 4.640 0.066 0.000 0.212 227 D C 1.246 177.481 176.300 -0.107 0.000 0.965 227 D CA 0.759 54.658 54.000 -0.168 0.000 0.879 227 D CB 0.157 40.903 40.800 -0.090 0.000 0.921 227 D HN 0.229 nan 8.370 nan 0.000 0.510 228 K N 0.052 120.366 120.400 -0.142 0.000 2.418 228 K HA 0.021 4.381 4.320 0.066 0.000 0.195 228 K C 1.619 178.344 176.600 0.207 0.000 1.035 228 K CA 0.016 56.323 56.287 0.032 0.000 1.003 228 K CB -0.157 32.383 32.500 0.067 0.000 0.793 228 K HN 0.164 nan 8.250 nan 0.000 0.494 229 F N 1.537 121.501 119.950 0.024 0.000 2.171 229 F HA -0.090 4.481 4.527 0.074 0.000 0.300 229 F C 2.441 178.254 175.800 0.021 0.000 1.090 229 F CA 0.458 58.471 58.000 0.021 0.000 1.293 229 F CB -1.423 37.589 39.000 0.020 0.000 1.013 229 F HN -0.015 nan 8.300 nan 0.000 0.486 230 A N -0.005 122.941 122.820 0.211 0.000 1.883 230 A HA -0.255 4.105 4.320 0.066 0.000 0.217 230 A C 2.262 179.904 177.584 0.097 0.000 1.186 230 A CA 2.117 54.228 52.037 0.123 0.000 0.624 230 A CB -0.696 18.354 19.000 0.083 0.000 0.822 230 A HN 0.218 nan 8.150 nan 0.000 0.444 231 K N 0.156 120.614 120.400 0.097 0.000 2.057 231 K HA 0.032 4.392 4.320 0.066 0.000 0.207 231 K C 2.001 178.654 176.600 0.087 0.000 1.049 231 K CA 1.638 57.974 56.287 0.081 0.000 0.931 231 K CB -0.657 31.890 32.500 0.077 0.000 0.714 231 K HN 0.331 nan 8.250 nan 0.000 0.440 232 A N 0.845 123.733 122.820 0.112 0.000 1.902 232 A HA -0.198 4.161 4.320 0.066 0.000 0.217 232 A C 1.985 179.603 177.584 0.056 0.000 1.181 232 A CA 1.956 54.045 52.037 0.086 0.000 0.623 232 A CB -0.478 18.585 19.000 0.104 0.000 0.818 232 A HN 0.377 nan 8.150 nan 0.000 0.443 233 K N -0.284 120.149 120.400 0.057 0.000 2.063 233 K HA -0.181 4.179 4.320 0.066 0.000 0.208 233 K C 1.971 178.595 176.600 0.041 0.000 1.048 233 K CA 1.742 58.050 56.287 0.035 0.000 0.928 233 K CB -0.214 32.308 32.500 0.037 0.000 0.713 233 K HN 0.643 nan 8.250 nan 0.000 0.442 234 E N 0.307 120.537 120.200 0.050 0.000 2.118 234 E HA -0.165 4.225 4.350 0.066 0.000 0.195 234 E C 1.799 178.431 176.600 0.054 0.000 0.992 234 E CA 1.616 58.045 56.400 0.048 0.000 0.804 234 E CB -0.019 29.710 29.700 0.048 0.000 0.741 234 E HN 0.272 nan 8.360 nan 0.000 0.458 235 V N -3.515 116.436 119.914 0.062 0.000 3.649 235 V HA 0.418 4.578 4.120 0.066 0.000 0.275 235 V C 1.133 177.267 176.094 0.067 0.000 1.281 235 V CA 0.709 63.054 62.300 0.075 0.000 1.143 235 V CB 0.388 32.267 31.823 0.093 0.000 0.892 235 V HN 0.295 nan 8.190 nan 0.000 0.441 236 G N -0.715 108.114 108.800 0.049 0.000 2.902 236 G HA2 0.154 4.154 3.960 0.066 0.000 0.215 236 G HA3 0.154 4.154 3.960 0.066 0.000 0.215 236 G C 0.400 175.312 174.900 0.021 0.000 0.976 236 G CA -0.004 45.120 45.100 0.039 0.000 0.794 236 G HN 1.273 nan 8.290 nan 0.000 0.557 237 A N 1.071 123.899 122.820 0.013 0.000 2.511 237 A HA 0.556 4.915 4.320 0.066 0.000 0.242 237 A C 1.666 179.242 177.584 -0.014 0.000 1.069 237 A CA 1.575 53.605 52.037 -0.011 0.000 0.763 237 A CB 0.299 19.280 19.000 -0.033 0.000 1.001 237 A HN 1.225 nan 8.150 nan 0.000 0.498 238 T N -0.294 114.248 114.554 -0.019 0.000 3.054 238 T HA 0.235 4.625 4.350 0.066 0.000 0.259 238 T C 0.484 175.161 174.700 -0.038 0.000 1.092 238 T CA 1.007 63.097 62.100 -0.016 0.000 1.121 238 T CB 0.001 68.866 68.868 -0.005 0.000 0.912 238 T HN 0.716 nan 8.240 nan 0.000 0.489 239 E N -1.070 119.088 120.200 -0.071 0.000 2.392 239 E HA 0.574 4.963 4.350 0.066 0.000 0.279 239 E C -1.813 174.658 176.600 -0.215 0.000 0.964 239 E CA -0.972 55.361 56.400 -0.111 0.000 0.777 239 E CB 2.512 32.161 29.700 -0.084 0.000 1.249 239 E HN 0.172 nan 8.360 nan 0.000 0.449 240 C N 1.824 120.908 119.300 -0.359 0.000 2.547 240 C HA 0.680 5.180 4.460 0.066 0.000 0.313 240 C C -0.723 173.861 174.990 -0.677 0.000 1.191 240 C CA -0.722 57.858 59.018 -0.730 0.000 1.474 240 C CB 0.868 27.711 27.740 -1.495 0.000 2.081 240 C HN 0.495 nan 8.230 nan 0.000 0.476 241 V N 1.521 121.144 119.914 -0.486 0.000 2.656 241 V HA 0.713 4.873 4.120 0.066 0.000 0.307 241 V C -0.840 175.337 176.094 0.137 0.000 1.051 241 V CA -0.403 61.843 62.300 -0.089 0.000 0.893 241 V CB 1.930 33.729 31.823 -0.040 0.000 0.999 241 V HN 0.811 nan 8.190 nan 0.000 0.426 242 N N 4.884 123.822 118.700 0.397 0.000 2.476 242 N HA 0.557 5.336 4.740 0.066 0.000 0.257 242 N C -1.900 173.826 175.510 0.360 0.000 0.970 242 N CA -2.426 50.876 53.050 0.420 0.000 0.938 242 N CB 2.103 40.836 38.487 0.411 0.000 1.144 242 N HN 0.408 nan 8.380 nan 0.000 0.500 243 P HA -0.139 nan 4.420 nan 0.000 0.220 243 P C 0.510 177.959 177.300 0.250 0.000 1.144 243 P CA 1.322 64.567 63.100 0.242 0.000 0.800 243 P CB 0.351 32.145 31.700 0.156 0.000 0.772 244 Q N -1.223 118.689 119.800 0.187 0.000 2.472 244 Q HA -0.065 4.315 4.340 0.066 0.000 0.208 244 Q C 1.012 177.065 176.000 0.088 0.000 0.958 244 Q CA 0.573 56.448 55.803 0.121 0.000 0.932 244 Q CB -0.208 28.578 28.738 0.079 0.000 1.007 244 Q HN 0.258 nan 8.270 nan 0.000 0.508 245 D N -0.910 119.539 120.400 0.081 0.000 2.333 245 D HA -0.018 4.662 4.640 0.066 0.000 0.208 245 D C -0.433 175.720 176.300 -0.244 0.000 0.984 245 D CA 0.631 54.559 54.000 -0.121 0.000 0.873 245 D CB 0.310 40.946 40.800 -0.273 0.000 0.935 245 D HN 0.147 nan 8.370 nan 0.000 0.521 246 Y N 0.243 120.564 120.300 0.036 0.000 2.419 246 Y HA 0.296 4.894 4.550 0.080 0.000 0.328 246 Y C 1.574 177.489 175.900 0.025 0.000 1.162 246 Y CA -0.588 57.529 58.100 0.028 0.000 1.174 246 Y CB 1.426 39.903 38.460 0.027 0.000 1.228 246 Y HN -0.407 nan 8.280 nan 0.000 0.473 247 K N 0.942 121.444 120.400 0.169 0.000 2.400 247 K HA 0.054 4.413 4.320 0.066 0.000 0.194 247 K C -0.254 176.405 176.600 0.097 0.000 1.033 247 K CA 0.356 56.704 56.287 0.103 0.000 1.021 247 K CB 0.255 32.795 32.500 0.066 0.000 0.808 247 K HN 0.547 nan 8.250 nan 0.000 0.505 248 K N 1.084 121.556 120.400 0.120 0.000 2.221 248 K HA 0.399 4.759 4.320 0.066 0.000 0.243 248 K C -2.870 173.763 176.600 0.056 0.000 0.968 248 K CA -2.389 53.939 56.287 0.067 0.000 0.846 248 K CB 0.733 33.260 32.500 0.045 0.000 1.141 248 K HN -0.312 nan 8.250 nan 0.000 0.434 249 P HA -0.035 nan 4.420 nan 0.000 0.267 249 P C 0.497 177.794 177.300 -0.004 0.000 1.200 249 P CA -0.345 62.771 63.100 0.026 0.000 0.772 249 P CB 0.386 32.095 31.700 0.016 0.000 0.855 250 I N 1.879 122.455 120.570 0.010 0.000 2.454 250 I HA -0.250 3.960 4.170 0.066 0.000 0.254 250 I C 2.214 178.320 176.117 -0.018 0.000 1.156 250 I CA 1.459 62.738 61.300 -0.034 0.000 1.433 250 I CB -0.758 37.266 38.000 0.040 0.000 1.082 250 I HN 0.367 nan 8.210 nan 0.000 0.432 251 Q N 0.181 119.997 119.800 0.026 0.000 2.084 251 Q HA -0.290 4.090 4.340 0.066 0.000 0.202 251 Q C 2.044 178.025 176.000 -0.032 0.000 0.978 251 Q CA 2.075 57.887 55.803 0.015 0.000 0.844 251 Q CB -0.971 27.761 28.738 -0.011 0.000 0.898 251 Q HN 0.695 nan 8.270 nan 0.000 0.426 252 E N 0.696 120.872 120.200 -0.041 0.000 2.077 252 E HA -0.138 4.251 4.350 0.066 0.000 0.193 252 E C 2.189 178.744 176.600 -0.075 0.000 0.989 252 E CA 1.346 57.717 56.400 -0.049 0.000 0.800 252 E CB 0.167 29.847 29.700 -0.034 0.000 0.746 252 E HN 0.235 nan 8.360 nan 0.000 0.452 253 V N 1.253 121.089 119.914 -0.130 0.000 2.287 253 V HA -0.288 3.872 4.120 0.066 0.000 0.248 253 V C 2.440 178.433 176.094 -0.169 0.000 1.053 253 V CA 1.605 63.775 62.300 -0.218 0.000 1.027 253 V CB -0.442 31.073 31.823 -0.513 0.000 0.646 253 V HN 0.354 nan 8.190 nan 0.000 0.447 254 L N -0.564 120.576 121.223 -0.138 0.000 2.093 254 L HA -0.157 4.223 4.340 0.066 0.000 0.208 254 L C 2.622 179.455 176.870 -0.062 0.000 1.085 254 L CA 1.843 56.628 54.840 -0.092 0.000 0.755 254 L CB -0.756 41.281 42.059 -0.037 0.000 0.904 254 L HN 0.355 nan 8.230 nan 0.000 0.435 255 T N -0.955 113.565 114.554 -0.058 0.000 2.821 255 T HA -0.180 4.210 4.350 0.066 0.000 0.267 255 T C 1.738 176.408 174.700 -0.050 0.000 1.046 255 T CA 1.208 63.274 62.100 -0.056 0.000 1.139 255 T CB -0.051 68.780 68.868 -0.061 0.000 0.871 255 T HN 0.353 nan 8.240 nan 0.000 0.454 256 E N 0.643 120.813 120.200 -0.050 0.000 2.047 256 E HA -0.025 4.365 4.350 0.066 0.000 0.191 256 E C 2.207 178.789 176.600 -0.030 0.000 0.987 256 E CA 0.978 57.356 56.400 -0.036 0.000 0.799 256 E CB -0.163 29.518 29.700 -0.031 0.000 0.752 256 E HN 0.466 nan 8.360 nan 0.000 0.449 257 M N 0.360 119.935 119.600 -0.041 0.000 2.213 257 M HA -0.119 4.401 4.480 0.066 0.000 0.263 257 M C 1.949 178.236 176.300 -0.021 0.000 1.062 257 M CA 1.307 56.588 55.300 -0.031 0.000 1.105 257 M CB -0.019 32.552 32.600 -0.048 0.000 1.385 257 M HN 0.033 nan 8.290 nan 0.000 0.417 258 S N -0.949 114.736 115.700 -0.025 0.000 2.572 258 S HA 0.160 4.670 4.470 0.066 0.000 0.228 258 S C 0.201 174.794 174.600 -0.012 0.000 0.963 258 S CA -0.560 57.632 58.200 -0.013 0.000 0.939 258 S CB -0.341 62.851 63.200 -0.014 0.000 0.804 258 S HN 0.501 nan 8.310 nan 0.000 0.480 259 N N 1.502 120.193 118.700 -0.016 0.000 2.727 259 N HA -0.169 4.611 4.740 0.066 0.000 0.251 259 N C 0.748 176.243 175.510 -0.026 0.000 1.040 259 N CA 0.894 53.935 53.050 -0.014 0.000 0.712 259 N CB -1.740 36.747 38.487 -0.001 0.000 0.912 259 N HN 1.027 nan 8.380 nan 0.000 0.545 260 G N -1.906 106.867 108.800 -0.044 0.000 2.192 260 G HA2 0.277 4.277 3.960 0.066 0.000 0.193 260 G HA3 0.277 4.277 3.960 0.066 0.000 0.193 260 G C 0.364 175.200 174.900 -0.105 0.000 0.999 260 G CA 0.463 45.520 45.100 -0.071 0.000 0.659 260 G HN 1.610 nan 8.290 nan 0.000 0.503 261 G N -1.855 106.893 108.800 -0.087 0.000 2.465 261 G HA2 0.504 4.503 3.960 0.066 0.000 0.681 261 G HA3 0.504 4.503 3.960 0.066 0.000 0.681 261 G C 0.004 174.854 174.900 -0.083 0.000 1.340 261 G CA 0.211 45.249 45.100 -0.104 0.000 0.884 261 G HN 1.891 nan 8.290 nan 0.000 0.650 262 V N -0.901 118.975 119.914 -0.062 0.000 3.083 262 V HA 0.580 4.740 4.120 0.066 0.000 0.306 262 V C 1.090 177.132 176.094 -0.087 0.000 1.077 262 V CA 0.689 62.974 62.300 -0.025 0.000 1.073 262 V CB 1.464 33.306 31.823 0.032 0.000 1.081 262 V HN 0.727 nan 8.190 nan 0.000 0.474 263 D N 0.469 120.829 120.400 -0.066 0.000 2.137 263 D HA 0.087 4.767 4.640 0.066 0.000 0.202 263 D C -0.046 175.821 176.300 -0.722 0.000 0.970 263 D CA 1.846 55.665 54.000 -0.302 0.000 0.837 263 D CB 0.127 40.806 40.800 -0.202 0.000 0.981 263 D HN 0.543 nan 8.370 nan 0.000 0.475 264 F N 0.132 120.092 119.950 0.016 0.000 2.547 264 F HA 0.263 4.817 4.527 0.045 0.000 0.316 264 F C 0.079 175.809 175.800 -0.117 0.000 1.121 264 F CA -1.011 56.931 58.000 -0.096 0.000 0.911 264 F CB 2.128 41.115 39.000 -0.021 0.000 1.179 264 F HN -0.315 nan 8.300 nan 0.000 0.443 265 S N 1.865 117.475 115.700 -0.150 0.000 2.526 265 S HA 0.859 5.369 4.470 0.066 0.000 0.293 265 S C -1.390 173.021 174.600 -0.315 0.000 1.092 265 S CA -0.672 57.509 58.200 -0.032 0.000 0.980 265 S CB 1.509 64.751 63.200 0.069 0.000 1.048 265 S HN 0.331 nan 8.310 nan 0.000 0.483 266 F N 0.931 121.017 119.950 0.227 0.000 2.529 266 F HA 0.495 5.061 4.527 0.065 0.000 0.320 266 F C 0.286 176.204 175.800 0.196 0.000 1.118 266 F CA -0.607 57.499 58.000 0.177 0.000 0.915 266 F CB 1.957 41.043 39.000 0.143 0.000 1.161 266 F HN 0.627 nan 8.300 nan 0.000 0.445 267 E N 3.105 123.461 120.200 0.259 0.000 2.081 267 E HA 0.389 4.778 4.350 0.066 0.000 0.276 267 E C -0.913 175.817 176.600 0.216 0.000 0.950 267 E CA -0.139 56.367 56.400 0.176 0.000 0.776 267 E CB 1.525 31.261 29.700 0.059 0.000 1.094 267 E HN 0.512 nan 8.360 nan 0.000 0.402 268 V N 6.689 126.749 119.914 0.243 0.000 2.804 268 V HA 0.231 4.391 4.120 0.066 0.000 0.360 268 V C 0.755 176.955 176.094 0.177 0.000 1.282 268 V CA -0.030 62.387 62.300 0.196 0.000 1.274 268 V CB -0.426 31.505 31.823 0.180 0.000 1.415 268 V HN 0.622 nan 8.190 nan 0.000 0.610 269 I N 0.346 121.019 120.570 0.172 0.000 3.669 269 I HA 0.572 4.782 4.170 0.066 0.000 0.255 269 I C 1.586 177.803 176.117 0.167 0.000 1.144 269 I CA 0.732 62.131 61.300 0.166 0.000 1.447 269 I CB 0.654 38.755 38.000 0.169 0.000 1.622 269 I HN 0.410 nan 8.210 nan 0.000 0.435 270 G N 2.237 111.115 108.800 0.130 0.000 2.189 270 G HA2 -0.107 3.893 3.960 0.066 0.000 0.113 270 G HA3 -0.107 3.893 3.960 0.066 0.000 0.113 270 G C -0.198 174.733 174.900 0.052 0.000 1.038 270 G CA -0.680 44.476 45.100 0.093 0.000 0.704 270 G HN 0.167 nan 8.290 nan 0.000 0.490 271 R N -0.340 120.194 120.500 0.058 0.000 2.514 271 R HA 0.653 5.032 4.340 0.066 0.000 0.301 271 R C 1.576 177.894 176.300 0.030 0.000 0.962 271 R CA -0.906 55.219 56.100 0.043 0.000 0.882 271 R CB 1.269 31.604 30.300 0.058 0.000 1.143 271 R HN 0.107 nan 8.270 nan 0.000 0.452 272 L N 1.913 123.149 121.223 0.022 0.000 2.056 272 L HA -0.218 4.162 4.340 0.066 0.000 0.207 272 L C 2.031 178.919 176.870 0.031 0.000 1.078 272 L CA 1.452 56.308 54.840 0.027 0.000 0.749 272 L CB -0.441 41.630 42.059 0.020 0.000 0.901 272 L HN 0.797 nan 8.230 nan 0.000 0.433 273 D N -0.203 120.210 120.400 0.022 0.000 2.097 273 D HA -0.214 4.465 4.640 0.066 0.000 0.195 273 D C 1.841 178.131 176.300 -0.017 0.000 0.989 273 D CA 2.179 56.185 54.000 0.010 0.000 0.827 273 D CB -0.646 40.165 40.800 0.019 0.000 0.966 273 D HN 0.387 nan 8.370 nan 0.000 0.456 274 T N -1.346 113.196 114.554 -0.020 0.000 2.915 274 T HA -0.057 4.332 4.350 0.066 0.000 0.269 274 T C 2.323 176.906 174.700 -0.196 0.000 1.071 274 T CA 0.791 62.822 62.100 -0.115 0.000 1.132 274 T CB -0.442 68.403 68.868 -0.037 0.000 0.878 274 T HN 0.073 nan 8.240 nan 0.000 0.479 275 M N 0.842 120.416 119.600 -0.043 0.000 2.108 275 M HA -0.057 4.463 4.480 0.066 0.000 0.261 275 M C 2.410 178.736 176.300 0.044 0.000 1.066 275 M CA 1.408 56.744 55.300 0.060 0.000 1.107 275 M CB -0.486 32.224 32.600 0.184 0.000 1.356 275 M HN 0.159 nan 8.290 nan 0.000 0.406 276 V N -0.665 119.248 119.914 -0.001 0.000 2.453 276 V HA -0.186 3.974 4.120 0.066 0.000 0.247 276 V C 2.229 178.194 176.094 -0.215 0.000 1.048 276 V CA 1.967 64.194 62.300 -0.121 0.000 1.049 276 V CB -0.979 30.807 31.823 -0.062 0.000 0.672 276 V HN 0.484 nan 8.190 nan 0.000 0.457 277 T N 0.676 115.109 114.554 -0.202 0.000 2.746 277 T HA -0.142 4.248 4.350 0.066 0.000 0.267 277 T C 2.105 176.599 174.700 -0.343 0.000 1.039 277 T CA 1.618 63.586 62.100 -0.220 0.000 1.142 277 T CB -0.382 68.388 68.868 -0.163 0.000 0.866 277 T HN 0.560 nan 8.240 nan 0.000 0.444 278 A N 1.288 123.765 122.820 -0.572 0.000 1.902 278 A HA -0.023 4.337 4.320 0.066 0.000 0.217 278 A C 2.238 179.638 177.584 -0.305 0.000 1.181 278 A CA 1.347 53.036 52.037 -0.579 0.000 0.623 278 A CB -0.770 17.872 19.000 -0.597 0.000 0.818 278 A HN 0.426 nan 8.150 nan 0.000 0.443 279 L N -0.023 120.977 121.223 -0.372 0.000 2.056 279 L HA -0.079 4.301 4.340 0.066 0.000 0.207 279 L C 2.408 179.046 176.870 -0.387 0.000 1.078 279 L CA 2.621 57.151 54.840 -0.518 0.000 0.749 279 L CB -0.623 40.835 42.059 -1.002 0.000 0.901 279 L HN 0.265 nan 8.230 nan 0.000 0.433 280 S N -0.944 114.562 115.700 -0.323 0.000 2.399 280 S HA -0.203 4.307 4.470 0.066 0.000 0.231 280 S C 2.030 176.530 174.600 -0.167 0.000 1.022 280 S CA 1.243 59.304 58.200 -0.232 0.000 0.983 280 S CB -0.999 62.095 63.200 -0.177 0.000 0.803 280 S HN 0.821 nan 8.310 nan 0.000 0.480 281 C N 0.926 120.152 119.300 -0.122 0.000 2.576 281 C HA 0.372 4.872 4.460 0.066 0.000 0.267 281 C C 1.190 176.131 174.990 -0.081 0.000 1.364 281 C CA -1.564 57.422 59.018 -0.053 0.000 1.723 281 C CB -2.226 25.559 27.740 0.076 0.000 1.778 281 C HN 0.405 nan 8.230 nan 0.000 0.572 282 C N 2.500 121.715 119.300 -0.141 0.000 2.605 282 C HA 0.287 4.787 4.460 0.066 0.000 0.404 282 C C 0.694 175.541 174.990 -0.238 0.000 1.284 282 C CA 0.016 58.925 59.018 -0.183 0.000 2.199 282 C CB 0.200 27.805 27.740 -0.224 0.000 2.647 282 C HN 0.630 nan 8.230 nan 0.000 0.604 283 Q N 2.261 121.877 119.800 -0.308 0.000 2.263 283 Q HA -0.039 4.340 4.340 0.066 0.000 0.289 283 Q C 1.302 177.034 176.000 -0.446 0.000 1.061 283 Q CA 0.693 56.228 55.803 -0.447 0.000 0.927 283 Q CB 0.563 28.856 28.738 -0.741 0.000 1.154 283 Q HN 0.920 nan 8.270 nan 0.000 0.378 284 E N 3.101 123.095 120.200 -0.344 0.000 2.204 284 E HA -0.177 4.212 4.350 0.066 0.000 0.195 284 E C 1.078 177.530 176.600 -0.246 0.000 0.990 284 E CA 1.225 57.469 56.400 -0.259 0.000 0.821 284 E CB -0.036 29.551 29.700 -0.188 0.000 0.750 284 E HN 0.589 nan 8.360 nan 0.000 0.477 285 A N 0.678 123.308 122.820 -0.317 0.000 1.984 285 A HA 0.017 4.377 4.320 0.066 0.000 0.214 285 A C 1.234 178.768 177.584 -0.083 0.000 1.173 285 A CA 0.806 52.736 52.037 -0.179 0.000 0.673 285 A CB -0.250 18.678 19.000 -0.120 0.000 0.830 285 A HN 0.549 nan 8.150 nan 0.000 0.453 286 Y N -3.337 116.895 120.300 -0.112 0.000 2.791 286 Y HA 0.511 5.091 4.550 0.050 0.000 0.263 286 Y C 0.693 176.473 175.900 -0.199 0.000 1.089 286 Y CA -1.182 56.841 58.100 -0.129 0.000 1.253 286 Y CB -0.846 37.545 38.460 -0.114 0.000 1.360 286 Y HN 0.099 nan 8.280 nan 0.000 0.569 287 G N 1.353 109.995 108.800 -0.263 0.000 2.614 287 G HA2 0.434 4.434 3.960 0.066 0.000 0.239 287 G HA3 0.434 4.434 3.960 0.066 0.000 0.239 287 G C -0.939 173.832 174.900 -0.216 0.000 1.240 287 G CA -0.030 44.907 45.100 -0.272 0.000 0.842 287 G HN 0.128 nan 8.290 nan 0.000 0.584 288 V N 0.350 120.104 119.914 -0.268 0.000 2.638 288 V HA 0.584 4.744 4.120 0.066 0.000 0.306 288 V C -0.034 175.984 176.094 -0.126 0.000 1.052 288 V CA -0.735 61.490 62.300 -0.125 0.000 0.885 288 V CB 1.834 33.659 31.823 0.005 0.000 0.999 288 V HN 0.813 nan 8.190 nan 0.000 0.424 289 S N 3.403 119.059 115.700 -0.074 0.000 2.502 289 S HA 0.800 5.310 4.470 0.066 0.000 0.304 289 S C -1.007 173.632 174.600 0.064 0.000 1.097 289 S CA -0.428 57.729 58.200 -0.072 0.000 1.045 289 S CB 1.616 64.748 63.200 -0.112 0.000 1.019 289 S HN 0.486 nan 8.310 nan 0.000 0.481 290 V N 6.235 126.091 119.914 -0.096 0.000 2.448 290 V HA 0.488 4.648 4.120 0.066 0.000 0.295 290 V C -0.262 175.880 176.094 0.080 0.000 1.025 290 V CA -0.682 61.611 62.300 -0.012 0.000 0.859 290 V CB 1.552 33.341 31.823 -0.057 0.000 0.988 290 V HN 0.835 nan 8.190 nan 0.000 0.431 291 I N 4.837 125.437 120.570 0.050 0.000 2.371 291 I HA 0.227 4.437 4.170 0.066 0.000 0.290 291 I C 0.701 176.849 176.117 0.052 0.000 1.028 291 I CA 0.161 61.485 61.300 0.040 0.000 1.345 291 I CB 1.481 39.428 38.000 -0.088 0.000 1.407 291 I HN 0.398 nan 8.210 nan 0.000 0.501 292 V N 5.037 125.015 119.914 0.107 0.000 3.484 292 V HA 0.177 4.336 4.120 0.066 0.000 0.252 292 V C 1.221 177.376 176.094 0.102 0.000 1.282 292 V CA 0.211 62.576 62.300 0.108 0.000 1.104 292 V CB 0.423 32.335 31.823 0.147 0.000 0.868 292 V HN 0.860 nan 8.190 nan 0.000 0.457 293 G N 0.719 109.584 108.800 0.109 0.000 2.544 293 G HA2 0.378 4.378 3.960 0.066 0.000 0.242 293 G HA3 0.378 4.378 3.960 0.066 0.000 0.242 293 G C -0.517 174.433 174.900 0.084 0.000 1.247 293 G CA 0.043 45.216 45.100 0.121 0.000 0.840 293 G HN 0.099 nan 8.290 nan 0.000 0.578 294 V N 4.660 124.646 119.914 0.120 0.000 2.383 294 V HA 0.323 4.483 4.120 0.066 0.000 0.275 294 V C -1.488 174.561 176.094 -0.076 0.000 1.036 294 V CA -1.234 61.089 62.300 0.038 0.000 0.889 294 V CB 1.495 33.377 31.823 0.098 0.000 0.985 294 V HN 0.703 nan 8.190 nan 0.000 0.459 295 P HA 0.396 nan 4.420 nan 0.000 0.278 295 P C -2.886 174.328 177.300 -0.143 0.000 1.258 295 P CA -2.258 60.784 63.100 -0.096 0.000 0.811 295 P CB 0.369 32.031 31.700 -0.064 0.000 1.063 296 P HA 0.109 nan 4.420 nan 0.000 0.271 296 P C -0.290 176.967 177.300 -0.072 0.000 1.216 296 P CA 0.248 63.282 63.100 -0.110 0.000 0.771 296 P CB -0.128 31.533 31.700 -0.065 0.000 0.864 297 D N 2.126 122.490 120.400 -0.061 0.000 2.583 297 D HA -0.042 4.638 4.640 0.066 0.000 0.232 297 D C 0.104 176.387 176.300 -0.028 0.000 1.128 297 D CA 1.194 55.172 54.000 -0.037 0.000 0.859 297 D CB -0.034 40.752 40.800 -0.022 0.000 1.169 297 D HN 0.318 nan 8.370 nan 0.000 0.481 298 S N 0.605 116.290 115.700 -0.025 0.000 3.358 298 S HA -0.214 4.295 4.470 0.066 0.000 0.309 298 S C -0.369 174.219 174.600 -0.020 0.000 1.247 298 S CA 0.531 58.719 58.200 -0.020 0.000 0.961 298 S CB -1.015 62.177 63.200 -0.013 0.000 1.074 298 S HN 0.628 nan 8.310 nan 0.000 0.625 299 Q N 1.188 120.972 119.800 -0.025 0.000 2.256 299 Q HA 0.480 4.859 4.340 0.066 0.000 0.257 299 Q C 0.057 176.044 176.000 -0.022 0.000 0.936 299 Q CA -0.156 55.635 55.803 -0.020 0.000 0.903 299 Q CB 0.816 29.543 28.738 -0.019 0.000 1.263 299 Q HN 0.533 nan 8.270 nan 0.000 0.440 300 N N 1.534 120.226 118.700 -0.014 0.000 2.487 300 N HA 0.466 5.245 4.740 0.066 0.000 0.292 300 N C -0.447 175.063 175.510 0.000 0.000 1.108 300 N CA -0.596 52.447 53.050 -0.013 0.000 0.956 300 N CB 1.053 39.535 38.487 -0.008 0.000 1.176 300 N HN 0.290 nan 8.380 nan 0.000 0.484 301 L N -0.823 120.406 121.223 0.010 0.000 2.400 301 L HA 0.714 5.094 4.340 0.066 0.000 0.264 301 L C 0.154 177.052 176.870 0.047 0.000 1.061 301 L CA -0.568 54.294 54.840 0.037 0.000 0.799 301 L CB 1.211 43.313 42.059 0.071 0.000 1.240 301 L HN 0.291 nan 8.230 nan 0.000 0.461 302 S N 1.066 116.795 115.700 0.049 0.000 2.519 302 S HA 0.890 5.400 4.470 0.066 0.000 0.309 302 S C -0.627 174.000 174.600 0.044 0.000 1.100 302 S CA -0.642 57.583 58.200 0.040 0.000 1.059 302 S CB 0.685 63.898 63.200 0.021 0.000 1.008 302 S HN 0.816 nan 8.310 nan 0.000 0.478 303 M N 3.157 122.787 119.600 0.049 0.000 2.618 303 M HA 0.636 5.155 4.480 0.066 0.000 0.281 303 M C -1.071 175.229 176.300 0.000 0.000 1.267 303 M CA -0.824 54.487 55.300 0.018 0.000 0.845 303 M CB 1.029 33.653 32.600 0.040 0.000 1.732 303 M HN 0.386 nan 8.290 nan 0.000 0.461 304 N N 1.538 120.216 118.700 -0.037 0.000 2.422 304 N HA 0.489 5.269 4.740 0.066 0.000 0.266 304 N C -2.151 173.331 175.510 -0.046 0.000 1.007 304 N CA -2.103 50.924 53.050 -0.037 0.000 0.941 304 N CB 1.324 39.781 38.487 -0.051 0.000 1.115 304 N HN 0.510 nan 8.380 nan 0.000 0.492 305 P HA -0.091 nan 4.420 nan 0.000 0.225 305 P C 1.449 178.725 177.300 -0.039 0.000 1.148 305 P CA 0.826 63.916 63.100 -0.017 0.000 0.779 305 P CB 0.235 31.937 31.700 0.003 0.000 0.780 306 M N -1.048 118.523 119.600 -0.049 0.000 2.279 306 M HA -0.065 4.455 4.480 0.066 0.000 0.264 306 M C 2.097 178.347 176.300 -0.083 0.000 1.062 306 M CA 1.137 56.403 55.300 -0.057 0.000 1.099 306 M CB -1.448 31.120 32.600 -0.053 0.000 1.394 306 M HN 0.024 nan 8.290 nan 0.000 0.426 307 L N -0.563 120.593 121.223 -0.111 0.000 2.079 307 L HA -0.237 4.143 4.340 0.066 0.000 0.210 307 L C 2.282 179.055 176.870 -0.162 0.000 1.081 307 L CA 1.111 55.852 54.840 -0.164 0.000 0.752 307 L CB -0.580 41.338 42.059 -0.235 0.000 0.896 307 L HN 0.279 nan 8.230 nan 0.000 0.433 308 L N -1.318 119.835 121.223 -0.118 0.000 2.249 308 L HA -0.097 4.282 4.340 0.066 0.000 0.207 308 L C 2.356 179.192 176.870 -0.057 0.000 1.090 308 L CA 0.369 55.160 54.840 -0.082 0.000 0.802 308 L CB -0.148 41.899 42.059 -0.020 0.000 0.947 308 L HN 0.198 nan 8.230 nan 0.000 0.453 309 L N -0.109 121.084 121.223 -0.050 0.000 2.131 309 L HA -0.203 4.177 4.340 0.066 0.000 0.210 309 L C 2.741 179.585 176.870 -0.044 0.000 1.092 309 L CA 1.516 56.333 54.840 -0.038 0.000 0.759 309 L CB -0.414 41.626 42.059 -0.032 0.000 0.903 309 L HN 0.354 nan 8.230 nan 0.000 0.435 310 S N -1.184 114.478 115.700 -0.063 0.000 2.474 310 S HA 0.030 4.540 4.470 0.066 0.000 0.235 310 S C 1.508 176.071 174.600 -0.063 0.000 0.997 310 S CA 0.762 58.922 58.200 -0.066 0.000 0.949 310 S CB 0.162 63.308 63.200 -0.089 0.000 0.766 310 S HN 0.528 nan 8.310 nan 0.000 0.517 311 G N 0.381 109.143 108.800 -0.064 0.000 2.559 311 G HA2 -0.063 3.937 3.960 0.066 0.000 0.202 311 G HA3 -0.063 3.937 3.960 0.066 0.000 0.202 311 G C 0.045 174.908 174.900 -0.061 0.000 0.992 311 G CA -0.743 44.329 45.100 -0.047 0.000 0.764 311 G HN 0.413 nan 8.290 nan 0.000 0.525 312 R N 0.470 120.913 120.500 -0.095 0.000 2.707 312 R HA 0.571 4.951 4.340 0.066 0.000 0.270 312 R C -0.481 175.787 176.300 -0.054 0.000 1.083 312 R CA 0.474 56.505 56.100 -0.115 0.000 1.182 312 R CB 0.533 30.721 30.300 -0.187 0.000 1.084 312 R HN 0.118 nan 8.270 nan 0.000 0.528 313 T N 0.903 115.434 114.554 -0.038 0.000 2.848 313 T HA 0.262 4.652 4.350 0.066 0.000 0.285 313 T C -1.530 173.239 174.700 0.115 0.000 0.995 313 T CA -0.540 61.584 62.100 0.041 0.000 0.970 313 T CB 1.101 69.992 68.868 0.039 0.000 0.976 313 T HN 0.402 nan 8.240 nan 0.000 0.441 314 W N 3.697 124.959 121.300 -0.064 0.000 2.538 314 W HA 0.645 5.347 4.660 0.071 0.000 0.322 314 W C -0.716 175.765 176.519 -0.063 0.000 1.028 314 W CA -1.407 55.895 57.345 -0.073 0.000 1.228 314 W CB 0.951 30.368 29.460 -0.071 0.000 1.356 314 W HN 0.536 nan 8.180 nan 0.000 0.452 315 K N 2.476 122.937 120.400 0.101 0.000 2.480 315 K HA 0.845 5.205 4.320 0.066 0.000 0.258 315 K C -0.224 176.297 176.600 -0.132 0.000 0.990 315 K CA -0.985 55.272 56.287 -0.050 0.000 0.857 315 K CB 2.622 35.121 32.500 -0.002 0.000 1.384 315 K HN 0.534 nan 8.250 nan 0.000 0.446 316 G N -0.222 108.487 108.800 -0.152 0.000 2.733 316 G HA2 0.857 4.857 3.960 0.066 0.000 0.288 316 G HA3 0.857 4.857 3.960 0.066 0.000 0.288 316 G C -1.764 173.072 174.900 -0.107 0.000 1.373 316 G CA -0.654 44.364 45.100 -0.136 0.000 0.895 316 G HN 0.644 nan 8.290 nan 0.000 0.479 317 A N -0.571 122.203 122.820 -0.077 0.000 2.586 317 A HA 0.659 5.019 4.320 0.066 0.000 0.291 317 A C -1.683 175.892 177.584 -0.014 0.000 1.062 317 A CA -0.534 51.461 52.037 -0.071 0.000 0.666 317 A CB 1.171 20.142 19.000 -0.050 0.000 1.281 317 A HN 0.667 nan 8.150 nan 0.000 0.421 318 I N 0.973 121.551 120.570 0.013 0.000 2.412 318 I HA 0.440 4.649 4.170 0.066 0.000 0.296 318 I C 0.500 176.797 176.117 0.301 0.000 0.987 318 I CA -0.152 61.250 61.300 0.170 0.000 1.180 318 I CB 0.851 38.959 38.000 0.180 0.000 1.340 318 I HN 0.981 nan 8.210 nan 0.000 0.455 319 F N 5.811 125.891 119.950 0.216 0.000 3.067 319 F HA -0.252 4.316 4.527 0.070 0.000 0.279 319 F C 1.253 177.163 175.800 0.182 0.000 0.945 319 F CA 0.961 59.090 58.000 0.216 0.000 0.948 319 F CB -1.144 37.871 39.000 0.025 0.000 0.898 319 F HN 0.895 nan 8.300 nan 0.000 0.746 320 G N 0.122 108.892 108.800 -0.051 0.000 2.187 320 G HA2 0.064 4.064 3.960 0.066 0.000 0.261 320 G HA3 0.064 4.064 3.960 0.066 0.000 0.261 320 G C 2.178 176.837 174.900 -0.402 0.000 1.000 320 G CA 1.186 46.142 45.100 -0.241 0.000 0.718 320 G HN 2.384 nan 8.290 nan 0.000 0.519 321 G N -2.093 106.594 108.800 -0.188 0.000 2.168 321 G HA2 -0.214 3.786 3.960 0.066 0.000 0.263 321 G HA3 -0.214 3.786 3.960 0.066 0.000 0.263 321 G C 0.316 175.134 174.900 -0.138 0.000 0.977 321 G CA 0.489 45.494 45.100 -0.158 0.000 0.659 321 G HN 1.171 nan 8.290 nan 0.000 0.533 322 F N 1.219 121.175 119.950 0.010 0.000 2.456 322 F HA 0.413 4.982 4.527 0.070 0.000 0.358 322 F C 1.273 177.179 175.800 0.177 0.000 1.095 322 F CA -0.369 57.663 58.000 0.055 0.000 1.216 322 F CB 0.842 39.807 39.000 -0.060 0.000 1.125 322 F HN -0.095 nan 8.300 nan 0.000 0.549 323 K N 2.330 122.939 120.400 0.348 0.000 2.363 323 K HA 0.057 4.417 4.320 0.066 0.000 0.289 323 K C 1.187 177.933 176.600 0.244 0.000 1.063 323 K CA 0.082 56.507 56.287 0.229 0.000 0.967 323 K CB 0.650 33.245 32.500 0.159 0.000 0.987 323 K HN 0.817 nan 8.250 nan 0.000 0.473 324 S N 3.494 119.314 115.700 0.200 0.000 2.348 324 S HA -0.239 4.271 4.470 0.066 0.000 0.221 324 S C 1.889 176.542 174.600 0.088 0.000 1.033 324 S CA 1.052 59.353 58.200 0.168 0.000 1.010 324 S CB -0.086 63.031 63.200 -0.138 0.000 0.891 324 S HN 0.626 nan 8.310 nan 0.000 0.442 325 K N 0.951 121.371 120.400 0.033 0.000 2.148 325 K HA -0.076 4.283 4.320 0.066 0.000 0.204 325 K C 1.398 178.023 176.600 0.042 0.000 1.050 325 K CA 1.476 57.775 56.287 0.021 0.000 0.942 325 K CB -0.156 32.345 32.500 0.000 0.000 0.724 325 K HN 0.357 nan 8.250 nan 0.000 0.446 326 D N -0.450 119.987 120.400 0.062 0.000 2.149 326 D HA -0.060 4.620 4.640 0.066 0.000 0.201 326 D C 1.728 178.064 176.300 0.060 0.000 0.972 326 D CA 1.021 55.058 54.000 0.063 0.000 0.835 326 D CB 0.081 40.928 40.800 0.079 0.000 0.966 326 D HN 0.094 nan 8.370 nan 0.000 0.476 327 S N -0.047 115.694 115.700 0.068 0.000 2.421 327 S HA -0.015 4.495 4.470 0.066 0.000 0.224 327 S C 2.343 176.901 174.600 -0.069 0.000 1.035 327 S CA 0.049 58.236 58.200 -0.022 0.000 0.953 327 S CB -0.001 63.139 63.200 -0.099 0.000 0.810 327 S HN 0.037 nan 8.310 nan 0.000 0.497 328 V N 3.184 123.108 119.914 0.017 0.000 2.287 328 V HA -0.129 4.030 4.120 0.066 0.000 0.248 328 V C -0.765 175.346 176.094 0.029 0.000 1.053 328 V CA 1.921 64.245 62.300 0.039 0.000 1.027 328 V CB -1.645 30.235 31.823 0.095 0.000 0.646 328 V HN 0.326 nan 8.190 nan 0.000 0.447 329 P HA -0.124 nan 4.420 nan 0.000 0.217 329 P C 1.569 178.891 177.300 0.037 0.000 1.150 329 P CA 1.369 64.488 63.100 0.032 0.000 0.832 329 P CB -0.055 31.661 31.700 0.027 0.000 0.787 330 K N -0.691 119.728 120.400 0.032 0.000 2.103 330 K HA -0.001 4.358 4.320 0.066 0.000 0.204 330 K C 2.068 178.709 176.600 0.069 0.000 1.052 330 K CA 1.006 57.320 56.287 0.044 0.000 0.945 330 K CB -0.698 31.829 32.500 0.044 0.000 0.722 330 K HN 0.185 nan 8.250 nan 0.000 0.443 331 L N 0.860 122.114 121.223 0.053 0.000 2.093 331 L HA -0.167 4.213 4.340 0.066 0.000 0.208 331 L C 2.352 179.365 176.870 0.238 0.000 1.085 331 L CA 0.767 55.704 54.840 0.163 0.000 0.755 331 L CB -0.414 41.681 42.059 0.060 0.000 0.904 331 L HN -0.063 nan 8.230 nan 0.000 0.435 332 V N -0.058 119.937 119.914 0.135 0.000 2.343 332 V HA -0.290 3.870 4.120 0.066 0.000 0.247 332 V C 2.720 178.883 176.094 0.114 0.000 1.051 332 V CA 1.789 64.162 62.300 0.122 0.000 1.036 332 V CB -0.863 31.001 31.823 0.068 0.000 0.654 332 V HN 0.488 nan 8.190 nan 0.000 0.451 333 A N -0.231 122.629 122.820 0.067 0.000 1.933 333 A HA -0.236 4.124 4.320 0.066 0.000 0.218 333 A C 1.975 179.546 177.584 -0.022 0.000 1.175 333 A CA 1.966 54.016 52.037 0.022 0.000 0.628 333 A CB -0.564 18.451 19.000 0.024 0.000 0.814 333 A HN 0.526 nan 8.150 nan 0.000 0.444 334 D N -1.150 119.255 120.400 0.007 0.000 2.144 334 D HA -0.109 4.571 4.640 0.066 0.000 0.200 334 D C 1.559 177.630 176.300 -0.382 0.000 0.978 334 D CA 1.097 55.056 54.000 -0.069 0.000 0.833 334 D CB -0.411 40.475 40.800 0.144 0.000 0.961 334 D HN 0.469 nan 8.370 nan 0.000 0.470 335 F N 0.978 120.538 119.950 -0.651 0.000 2.134 335 F HA -0.195 4.371 4.527 0.065 0.000 0.299 335 F C 2.017 177.537 175.800 -0.467 0.000 1.097 335 F CA 1.141 58.596 58.000 -0.909 0.000 1.264 335 F CB -0.138 38.492 39.000 -0.617 0.000 1.001 335 F HN -0.178 nan 8.300 nan 0.000 0.479 336 M N 0.589 119.944 119.600 -0.408 0.000 2.213 336 M HA -0.011 4.509 4.480 0.066 0.000 0.263 336 M C 2.162 178.252 176.300 -0.350 0.000 1.062 336 M CA 1.349 56.442 55.300 -0.346 0.000 1.105 336 M CB -1.994 30.543 32.600 -0.105 0.000 1.385 336 M HN 0.285 nan 8.290 nan 0.000 0.417 337 A N -0.474 122.167 122.820 -0.298 0.000 2.302 337 A HA 0.080 4.440 4.320 0.066 0.000 0.219 337 A C 0.648 178.058 177.584 -0.289 0.000 1.243 337 A CA 0.055 51.953 52.037 -0.232 0.000 0.856 337 A CB -0.350 18.564 19.000 -0.143 0.000 0.893 337 A HN 0.405 nan 8.150 nan 0.000 0.491 338 K N -1.095 119.031 120.400 -0.456 0.000 3.088 338 K HA -0.210 4.150 4.320 0.066 0.000 0.273 338 K C 0.523 176.941 176.600 -0.304 0.000 1.111 338 K CA 1.319 57.346 56.287 -0.433 0.000 0.803 338 K CB -1.740 30.587 32.500 -0.288 0.000 1.226 338 K HN 0.496 nan 8.250 nan 0.000 0.485 339 K N 0.105 120.313 120.400 -0.320 0.000 2.362 339 K HA 0.002 4.362 4.320 0.066 0.000 0.200 339 K C 0.626 177.234 176.600 0.014 0.000 1.046 339 K CA 1.205 57.419 56.287 -0.121 0.000 0.952 339 K CB 0.022 32.499 32.500 -0.038 0.000 0.753 339 K HN 0.445 nan 8.250 nan 0.000 0.466 340 F N -3.857 116.056 119.950 -0.062 0.000 2.713 340 F HA 0.675 5.244 4.527 0.069 0.000 0.311 340 F C -1.400 174.361 175.800 -0.065 0.000 1.141 340 F CA -2.154 55.813 58.000 -0.054 0.000 0.939 340 F CB 0.764 39.694 39.000 -0.118 0.000 1.325 340 F HN -0.290 nan 8.300 nan 0.000 0.453 341 A N 1.720 124.663 122.820 0.205 0.000 2.317 341 A HA 0.791 5.150 4.320 0.066 0.000 0.327 341 A C -0.418 177.268 177.584 0.171 0.000 1.178 341 A CA -0.678 51.447 52.037 0.147 0.000 0.817 341 A CB 1.118 20.175 19.000 0.095 0.000 1.189 341 A HN 0.989 nan 8.150 nan 0.000 0.489 342 L N 0.477 121.806 121.223 0.176 0.000 2.537 342 L HA 0.088 4.468 4.340 0.066 0.000 0.224 342 L C 1.201 178.104 176.870 0.055 0.000 1.065 342 L CA 0.160 55.026 54.840 0.043 0.000 0.860 342 L CB -0.124 41.856 42.059 -0.132 0.000 1.086 342 L HN 0.676 nan 8.230 nan 0.000 0.482 343 D N 1.115 121.565 120.400 0.084 0.000 2.133 343 D HA -0.172 4.508 4.640 0.066 0.000 0.192 343 D C -0.714 175.613 176.300 0.044 0.000 1.001 343 D CA 1.598 55.632 54.000 0.056 0.000 0.844 343 D CB -1.269 39.562 40.800 0.052 0.000 0.944 343 D HN 0.249 nan 8.370 nan 0.000 0.447 344 P HA -0.069 nan 4.420 nan 0.000 0.220 344 P C 1.541 178.876 177.300 0.058 0.000 1.148 344 P CA 0.754 63.886 63.100 0.054 0.000 0.803 344 P CB -0.097 31.642 31.700 0.066 0.000 0.782 345 L N -1.413 119.850 121.223 0.067 0.000 2.291 345 L HA 0.024 4.404 4.340 0.066 0.000 0.214 345 L C 1.238 178.139 176.870 0.051 0.000 1.120 345 L CA 0.428 55.309 54.840 0.069 0.000 0.799 345 L CB -0.573 41.537 42.059 0.085 0.000 0.925 345 L HN -0.089 nan 8.230 nan 0.000 0.446 346 I N 0.707 121.298 120.570 0.035 0.000 2.291 346 I HA 0.003 4.213 4.170 0.066 0.000 0.292 346 I C 1.380 177.501 176.117 0.006 0.000 1.064 346 I CA -0.102 61.214 61.300 0.025 0.000 1.269 346 I CB 1.183 39.191 38.000 0.013 0.000 1.418 346 I HN 0.103 nan 8.210 nan 0.000 0.485 347 T N 0.830 115.400 114.554 0.027 0.000 3.040 347 T HA 0.135 4.524 4.350 0.066 0.000 0.252 347 T C 0.449 174.962 174.700 -0.313 0.000 1.064 347 T CA 0.452 62.497 62.100 -0.092 0.000 1.110 347 T CB -0.028 68.849 68.868 0.015 0.000 0.921 347 T HN 0.489 nan 8.240 nan 0.000 0.480 348 H N -0.467 118.590 119.070 -0.022 0.000 2.806 348 H HA 0.722 5.317 4.556 0.065 0.000 0.367 348 H C -1.505 173.803 175.328 -0.035 0.000 1.136 348 H CA -0.800 55.230 56.048 -0.029 0.000 1.178 348 H CB 2.320 32.059 29.762 -0.039 0.000 1.718 348 H HN 0.009 nan 8.280 nan 0.000 0.540 349 V N 4.445 124.403 119.914 0.073 0.000 2.447 349 V HA 0.379 4.538 4.120 0.066 0.000 0.292 349 V C -0.743 175.358 176.094 0.012 0.000 1.021 349 V CA -0.506 61.809 62.300 0.025 0.000 0.850 349 V CB 1.133 32.959 31.823 0.006 0.000 1.005 349 V HN 0.507 nan 8.190 nan 0.000 0.426 350 L N 6.154 127.368 121.223 -0.015 0.000 2.354 350 L HA 0.652 5.032 4.340 0.066 0.000 0.264 350 L C -2.568 174.258 176.870 -0.073 0.000 1.008 350 L CA -2.182 52.635 54.840 -0.039 0.000 0.819 350 L CB 3.118 45.144 42.059 -0.056 0.000 1.339 350 L HN 0.361 nan 8.230 nan 0.000 0.420 351 P HA -0.013 nan 4.420 nan 0.000 0.269 351 P C 0.483 177.707 177.300 -0.127 0.000 1.209 351 P CA -0.206 62.844 63.100 -0.083 0.000 0.776 351 P CB 0.477 32.146 31.700 -0.051 0.000 0.876 352 F N 2.878 122.592 119.950 -0.394 0.000 2.115 352 F HA -0.262 4.304 4.527 0.066 0.000 0.300 352 F C 1.664 177.279 175.800 -0.308 0.000 1.092 352 F CA 1.985 59.672 58.000 -0.522 0.000 1.245 352 F CB -0.781 37.745 39.000 -0.789 0.000 0.995 352 F HN 0.311 nan 8.300 nan 0.000 0.481 353 E N 0.156 120.173 120.200 -0.306 0.000 2.267 353 E HA -0.176 4.214 4.350 0.066 0.000 0.197 353 E C 1.200 177.629 176.600 -0.284 0.000 0.998 353 E CA 1.244 57.451 56.400 -0.322 0.000 0.830 353 E CB -0.280 29.347 29.700 -0.122 0.000 0.751 353 E HN 0.400 nan 8.360 nan 0.000 0.491 354 K N 0.457 120.719 120.400 -0.230 0.000 2.827 354 K HA 0.184 4.544 4.320 0.066 0.000 0.222 354 K C 1.217 177.701 176.600 -0.192 0.000 1.114 354 K CA -0.135 56.049 56.287 -0.171 0.000 1.206 354 K CB 0.127 32.562 32.500 -0.109 0.000 1.035 354 K HN 0.183 nan 8.250 nan 0.000 0.464 355 I N 1.070 121.452 120.570 -0.313 0.000 2.208 355 I HA -0.367 3.842 4.170 0.066 0.000 0.245 355 I C 1.489 177.589 176.117 -0.029 0.000 1.097 355 I CA 1.552 62.681 61.300 -0.285 0.000 1.363 355 I CB 0.121 37.760 38.000 -0.601 0.000 1.051 355 I HN 0.341 nan 8.210 nan 0.000 0.413 356 N N 0.753 119.439 118.700 -0.023 0.000 2.149 356 N HA -0.283 4.497 4.740 0.066 0.000 0.188 356 N C 1.749 177.306 175.510 0.078 0.000 1.019 356 N CA 1.733 54.835 53.050 0.086 0.000 0.857 356 N CB -0.409 38.096 38.487 0.030 0.000 0.997 356 N HN 0.578 nan 8.380 nan 0.000 0.426 357 E N 0.522 120.721 120.200 -0.001 0.000 2.110 357 E HA -0.114 4.276 4.350 0.066 0.000 0.193 357 E C 1.954 178.525 176.600 -0.048 0.000 0.988 357 E CA 1.124 57.509 56.400 -0.025 0.000 0.804 357 E CB -0.195 29.474 29.700 -0.051 0.000 0.745 357 E HN 0.345 nan 8.360 nan 0.000 0.458 358 G N 0.033 108.796 108.800 -0.062 0.000 2.418 358 G HA2 -0.247 3.753 3.960 0.066 0.000 0.217 358 G HA3 -0.247 3.753 3.960 0.066 0.000 0.217 358 G C 1.226 176.027 174.900 -0.165 0.000 1.158 358 G CA 0.582 45.593 45.100 -0.148 0.000 0.771 358 G HN 0.243 nan 8.290 nan 0.000 0.545 359 F N 1.420 121.322 119.950 -0.079 0.000 2.146 359 F HA 0.022 4.589 4.527 0.067 0.000 0.298 359 F C 2.465 178.248 175.800 -0.028 0.000 1.096 359 F CA 1.351 59.343 58.000 -0.014 0.000 1.275 359 F CB -0.042 39.007 39.000 0.081 0.000 1.008 359 F HN 0.053 nan 8.300 nan 0.000 0.480 360 D N 0.269 120.736 120.400 0.112 0.000 2.123 360 D HA -0.163 4.517 4.640 0.066 0.000 0.196 360 D C 2.491 178.772 176.300 -0.031 0.000 0.992 360 D CA 1.112 55.134 54.000 0.035 0.000 0.833 360 D CB -0.581 40.225 40.800 0.009 0.000 0.954 360 D HN 0.225 nan 8.370 nan 0.000 0.455 361 L N 0.114 121.276 121.223 -0.103 0.000 2.012 361 L HA -0.199 4.180 4.340 0.066 0.000 0.210 361 L C 2.458 179.253 176.870 -0.126 0.000 1.073 361 L CA 0.621 55.355 54.840 -0.177 0.000 0.748 361 L CB -0.423 41.411 42.059 -0.376 0.000 0.891 361 L HN 0.100 nan 8.230 nan 0.000 0.431 362 L N 0.067 121.213 121.223 -0.128 0.000 1.989 362 L HA -0.217 4.163 4.340 0.066 0.000 0.211 362 L C 2.718 179.571 176.870 -0.028 0.000 1.071 362 L CA 1.786 56.570 54.840 -0.094 0.000 0.749 362 L CB -0.495 41.472 42.059 -0.153 0.000 0.890 362 L HN 0.071 nan 8.230 nan 0.000 0.431 363 R N -0.648 119.855 120.500 0.006 0.000 2.120 363 R HA -0.101 4.279 4.340 0.066 0.000 0.234 363 R C 2.145 178.456 176.300 0.018 0.000 1.123 363 R CA 1.447 57.569 56.100 0.037 0.000 0.975 363 R CB -0.479 29.863 30.300 0.070 0.000 0.866 363 R HN 0.657 nan 8.270 nan 0.000 0.446 364 S N -1.262 114.438 115.700 -0.001 0.000 2.575 364 S HA 0.158 4.667 4.470 0.066 0.000 0.215 364 S C 1.348 175.945 174.600 -0.006 0.000 0.966 364 S CA 0.261 58.459 58.200 -0.003 0.000 0.911 364 S CB 0.894 64.088 63.200 -0.012 0.000 0.780 364 S HN 0.489 nan 8.310 nan 0.000 0.514 365 G N 1.396 110.192 108.800 -0.007 0.000 2.179 365 G HA2 -0.331 3.669 3.960 0.066 0.000 0.260 365 G HA3 -0.331 3.669 3.960 0.066 0.000 0.260 365 G C 0.542 175.442 174.900 0.000 0.000 0.977 365 G CA 0.485 45.584 45.100 -0.003 0.000 0.641 365 G HN 0.580 nan 8.290 nan 0.000 0.533 366 E N 0.409 120.605 120.200 -0.006 0.000 2.230 366 E HA 0.147 4.537 4.350 0.066 0.000 0.192 366 E C 1.521 178.174 176.600 0.089 0.000 0.987 366 E CA 0.952 57.370 56.400 0.029 0.000 0.841 366 E CB 0.037 29.749 29.700 0.021 0.000 0.783 366 E HN 0.715 nan 8.360 nan 0.000 0.481 367 S N -0.572 115.140 115.700 0.019 0.000 2.681 367 S HA 0.339 4.849 4.470 0.066 0.000 0.299 367 S C 0.746 175.383 174.600 0.062 0.000 1.113 367 S CA -1.016 57.234 58.200 0.083 0.000 1.013 367 S CB 1.487 64.633 63.200 -0.091 0.000 1.076 367 S HN 0.014 nan 8.310 nan 0.000 0.534 368 I N 0.114 120.740 120.570 0.094 0.000 4.994 368 I HA 0.353 4.563 4.170 0.066 0.000 0.231 368 I C 0.773 176.913 176.117 0.039 0.000 0.970 368 I CA 0.387 61.724 61.300 0.061 0.000 1.658 368 I CB -0.745 37.295 38.000 0.068 0.000 1.476 368 I HN 0.544 nan 8.210 nan 0.000 0.462 369 R N 1.360 121.890 120.500 0.050 0.000 2.338 369 R HA 0.427 4.807 4.340 0.066 0.000 0.317 369 R C -0.891 175.433 176.300 0.040 0.000 0.968 369 R CA -0.215 55.900 56.100 0.024 0.000 0.849 369 R CB 1.164 31.482 30.300 0.029 0.000 1.128 369 R HN 0.234 nan 8.270 nan 0.000 0.448 370 T N 4.314 118.860 114.554 -0.013 0.000 2.767 370 T HA 0.421 4.810 4.350 0.066 0.000 0.288 370 T C 0.473 175.155 174.700 -0.029 0.000 0.963 370 T CA -0.418 61.675 62.100 -0.012 0.000 1.019 370 T CB 0.802 69.609 68.868 -0.103 0.000 0.923 370 T HN 0.209 nan 8.240 nan 0.000 0.468 371 I N 4.536 125.104 120.570 -0.004 0.000 2.336 371 I HA 0.336 4.546 4.170 0.066 0.000 0.292 371 I C 0.104 176.205 176.117 -0.026 0.000 0.991 371 I CA -0.661 60.638 61.300 -0.002 0.000 1.227 371 I CB 1.051 39.057 38.000 0.010 0.000 1.366 371 I HN 0.462 nan 8.210 nan 0.000 0.466 372 L N 6.116 127.317 121.223 -0.037 0.000 2.312 372 L HA 0.432 4.811 4.340 0.066 0.000 0.281 372 L C 0.610 177.398 176.870 -0.136 0.000 1.070 372 L CA -0.440 54.332 54.840 -0.114 0.000 0.805 372 L CB 1.462 43.434 42.059 -0.145 0.000 1.174 372 L HN 0.652 nan 8.230 nan 0.000 0.434 373 T N -1.092 113.352 114.554 -0.184 0.000 2.888 373 T HA 0.664 5.053 4.350 0.066 0.000 0.284 373 T C -0.393 174.129 174.700 -0.296 0.000 1.017 373 T CA -0.589 61.439 62.100 -0.120 0.000 1.022 373 T CB 1.434 70.286 68.868 -0.027 0.000 1.013 373 T HN 0.132 nan 8.240 nan 0.000 0.465 374 F N 0.000 119.929 119.950 -0.034 0.000 2.286 374 F HA 0.000 4.566 4.527 0.066 0.000 0.279 374 F CA 0.000 57.954 58.000 -0.077 0.000 1.383 374 F CB 0.000 38.873 39.000 -0.211 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574