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 3iv8_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMYALTNCKI YTGNDVLVKH AVIINGDKIE AVCPIESLPS EMNVVDLNGA DATA SEQUENCE NLSPGFIDLQ LNGCGGVMFN DEITAETIDT MHKANLKSGC TSFLPTLITS DATA SEQUENCE SDENMRQAIA AAREYQAKYP NQSLGLHLEG PYLNVMKKGI HSVDFIRPSD DATA SEQUENCE DTMIDTICAN SDVIAKVTLA PENNKPEHIE KLVKAGIVVS IGHTNATYSE DATA SEQUENCE ARKSFESGIT FATHLFNAMT PMVGREPGVV GAIYDTPEVY AGIIADGFHV DATA SEQUENCE DYANIRIAHK IKGEKLVLVT DATAPAGAEM DYFIFVGKKV YYRDGKCVDE DATA SEQUENCE NGTLGGSALT MIEAVQNTVE HVGIALDEAL RMATLYPAKA IGVDEKLGRI DATA SEQUENCE KKGMIANLTV FDRDFNVKAT VVNGQYEQN 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.648 177.584 0.107 0.000 1.274 0 A CA 0.000 52.073 52.037 0.060 0.000 0.836 0 A CB 0.000 19.027 19.000 0.045 0.000 0.831 1 M N 0.996 120.647 119.600 0.085 0.000 2.232 1 M HA 0.482 4.962 4.480 0.000 0.000 0.321 1 M C -0.166 176.238 176.300 0.172 0.000 1.101 1 M CA 0.576 55.927 55.300 0.086 0.000 1.181 1 M CB 0.404 33.013 32.600 0.016 0.000 1.432 1 M HN 0.863 nan 8.290 nan 0.000 0.457 2 Y N -0.968 119.324 120.300 -0.013 0.000 2.625 2 Y HA 0.851 5.401 4.550 0.000 0.000 0.338 2 Y C -1.702 174.182 175.900 -0.027 0.000 1.123 2 Y CA -1.544 56.539 58.100 -0.028 0.000 1.046 2 Y CB 1.167 39.600 38.460 -0.045 0.000 1.299 2 Y HN 0.686 nan 8.280 nan 0.000 0.464 3 A N 2.339 125.175 122.820 0.027 0.000 2.386 3 A HA 0.787 5.107 4.320 0.000 0.000 0.311 3 A C -1.736 175.861 177.584 0.021 0.000 1.068 3 A CA -0.950 51.053 52.037 -0.056 0.000 0.743 3 A CB 1.186 20.169 19.000 -0.029 0.000 1.258 3 A HN 0.769 nan 8.150 nan 0.000 0.429 4 L N 1.735 122.949 121.223 -0.015 0.000 2.309 4 L HA 0.684 5.024 4.340 0.000 0.000 0.282 4 L C 0.155 177.029 176.870 0.006 0.000 1.036 4 L CA -0.159 54.694 54.840 0.020 0.000 0.806 4 L CB 1.952 44.038 42.059 0.046 0.000 1.220 4 L HN 0.815 nan 8.230 nan 0.000 0.429 5 T N 0.126 114.682 114.554 0.003 0.000 2.838 5 T HA 0.332 4.682 4.350 0.000 0.000 0.292 5 T C -0.234 174.463 174.700 -0.006 0.000 1.113 5 T CA -0.770 61.328 62.100 -0.003 0.000 1.008 5 T CB 1.358 70.219 68.868 -0.011 0.000 1.259 5 T HN 0.571 nan 8.240 nan 0.000 0.520 6 N N 0.526 119.221 118.700 -0.009 0.000 2.681 6 N HA -0.162 4.579 4.740 0.000 0.000 0.259 6 N C -0.643 174.855 175.510 -0.020 0.000 1.066 6 N CA 0.678 53.720 53.050 -0.014 0.000 0.717 6 N CB -1.787 36.691 38.487 -0.014 0.000 0.885 6 N HN 1.020 nan 8.380 nan 0.000 0.547 7 C N -1.147 118.139 119.300 -0.023 0.000 3.288 7 C HA 0.746 5.206 4.460 0.000 0.000 0.318 7 C C -0.117 174.840 174.990 -0.057 0.000 1.356 7 C CA -1.595 57.398 59.018 -0.041 0.000 1.359 7 C CB 1.312 29.034 27.740 -0.030 0.000 1.688 7 C HN 0.597 nan 8.230 nan 0.000 0.467 8 K N 0.996 121.345 120.400 -0.085 0.000 2.211 8 K HA 0.766 5.086 4.320 0.000 0.000 0.275 8 K C -1.239 175.265 176.600 -0.160 0.000 1.024 8 K CA -0.336 55.864 56.287 -0.144 0.000 0.887 8 K CB 0.504 32.919 32.500 -0.142 0.000 1.084 8 K HN 0.648 nan 8.250 nan 0.000 0.463 9 I N 5.204 125.637 120.570 -0.227 0.000 2.354 9 I HA 0.181 4.351 4.170 0.000 0.000 0.286 9 I C -0.990 174.992 176.117 -0.224 0.000 1.007 9 I CA -0.584 60.634 61.300 -0.136 0.000 1.167 9 I CB 0.896 38.850 38.000 -0.077 0.000 1.320 9 I HN 0.550 nan 8.210 nan 0.000 0.458 10 Y N 4.787 125.083 120.300 -0.007 0.000 2.650 10 Y HA 0.114 4.663 4.550 -0.000 0.000 0.343 10 Y C 1.853 177.768 175.900 0.025 0.000 1.078 10 Y CA -0.448 57.664 58.100 0.020 0.000 1.356 10 Y CB 0.688 39.191 38.460 0.071 0.000 1.204 10 Y HN 0.696 nan 8.280 nan 0.000 0.508 11 T N -2.003 112.595 114.554 0.073 0.000 2.962 11 T HA 0.094 4.444 4.350 0.000 0.000 0.270 11 T C 1.816 176.566 174.700 0.084 0.000 1.088 11 T CA 1.089 63.224 62.100 0.058 0.000 1.127 11 T CB -0.131 68.744 68.868 0.012 0.000 0.883 11 T HN 0.881 nan 8.240 nan 0.000 0.493 12 G N 1.096 109.960 108.800 0.107 0.000 2.307 12 G HA2 -0.235 3.725 3.960 0.000 0.000 0.210 12 G HA3 -0.235 3.725 3.960 0.000 0.000 0.210 12 G C 0.929 175.879 174.900 0.083 0.000 1.005 12 G CA 0.239 45.394 45.100 0.092 0.000 0.634 12 G HN 0.482 nan 8.290 nan 0.000 0.496 13 N N 1.059 119.797 118.700 0.064 0.000 2.332 13 N HA 0.236 4.976 4.740 0.000 0.000 0.190 13 N C -0.369 175.160 175.510 0.031 0.000 1.117 13 N CA 0.785 53.866 53.050 0.052 0.000 0.883 13 N CB 0.827 39.337 38.487 0.038 0.000 1.089 13 N HN 0.546 nan 8.380 nan 0.000 0.480 14 D N -0.219 120.186 120.400 0.008 0.000 2.717 14 D HA 0.154 4.794 4.640 0.000 0.000 0.223 14 D C -0.985 175.251 176.300 -0.106 0.000 1.240 14 D CA -0.460 53.513 54.000 -0.044 0.000 0.801 14 D CB 3.235 43.991 40.800 -0.073 0.000 1.556 14 D HN -0.172 nan 8.370 nan 0.000 0.462 15 V N -0.189 119.623 119.914 -0.171 0.000 2.384 15 V HA 0.624 4.744 4.120 0.000 0.000 0.287 15 V C -1.452 174.453 176.094 -0.316 0.000 1.020 15 V CA -0.461 61.626 62.300 -0.356 0.000 0.850 15 V CB 1.051 32.577 31.823 -0.496 0.000 0.987 15 V HN 0.266 nan 8.190 nan 0.000 0.436 16 L N 7.282 128.293 121.223 -0.354 0.000 2.305 16 L HA 0.668 5.008 4.340 0.000 0.000 0.284 16 L C 0.168 176.899 176.870 -0.230 0.000 1.013 16 L CA -0.388 54.238 54.840 -0.357 0.000 0.819 16 L CB 1.746 43.483 42.059 -0.536 0.000 1.227 16 L HN 0.839 nan 8.230 nan 0.000 0.417 17 V N 1.529 121.361 119.914 -0.136 0.000 2.617 17 V HA 0.660 4.780 4.120 0.000 0.000 0.298 17 V C 0.633 176.794 176.094 0.113 0.000 1.048 17 V CA -0.921 61.359 62.300 -0.033 0.000 0.964 17 V CB 1.185 32.988 31.823 -0.034 0.000 1.004 17 V HN 0.681 nan 8.190 nan 0.000 0.466 18 K N 0.526 120.978 120.400 0.087 0.000 3.192 18 K HA -0.174 4.146 4.320 0.000 0.000 0.278 18 K C -0.340 176.325 176.600 0.108 0.000 1.164 18 K CA 1.415 57.752 56.287 0.082 0.000 0.816 18 K CB -2.214 30.319 32.500 0.055 0.000 1.256 18 K HN 1.120 nan 8.250 nan 0.000 0.497 19 H N -1.613 117.429 119.070 -0.046 0.000 2.824 19 H HA 0.877 5.433 4.556 0.000 0.000 0.345 19 H C -0.412 174.893 175.328 -0.039 0.000 1.252 19 H CA -0.317 55.706 56.048 -0.042 0.000 1.246 19 H CB 1.952 31.686 29.762 -0.046 0.000 1.908 19 H HN 0.156 nan 8.280 nan 0.000 0.601 20 A N 0.304 123.173 122.820 0.083 0.000 2.556 20 A HA 0.649 4.969 4.320 0.000 0.000 0.294 20 A C -1.474 176.122 177.584 0.021 0.000 1.091 20 A CA -0.595 51.457 52.037 0.025 0.000 0.704 20 A CB 1.238 20.228 19.000 -0.016 0.000 1.300 20 A HN 0.362 nan 8.150 nan 0.000 0.406 21 V N 1.963 121.872 119.914 -0.007 0.000 2.459 21 V HA 0.432 4.552 4.120 0.000 0.000 0.295 21 V C -0.371 175.670 176.094 -0.088 0.000 1.029 21 V CA -0.224 62.057 62.300 -0.032 0.000 0.874 21 V CB 1.336 33.144 31.823 -0.025 0.000 0.985 21 V HN 0.683 nan 8.190 nan 0.000 0.438 22 I N 5.665 126.178 120.570 -0.094 0.000 2.336 22 I HA 0.479 4.649 4.170 0.000 0.000 0.292 22 I C -0.436 175.566 176.117 -0.192 0.000 0.991 22 I CA -0.285 60.929 61.300 -0.143 0.000 1.227 22 I CB 1.515 39.462 38.000 -0.088 0.000 1.366 22 I HN 0.432 nan 8.210 nan 0.000 0.466 23 I N 5.892 126.250 120.570 -0.354 0.000 2.460 23 I HA 0.348 4.518 4.170 0.000 0.000 0.298 23 I C -0.289 175.680 176.117 -0.246 0.000 0.989 23 I CA -0.463 60.612 61.300 -0.375 0.000 1.173 23 I CB 1.786 39.360 38.000 -0.712 0.000 1.338 23 I HN 0.512 nan 8.210 nan 0.000 0.456 24 N N 3.758 122.392 118.700 -0.111 0.000 2.594 24 N HA 0.434 5.175 4.740 0.000 0.000 0.280 24 N C -0.084 175.430 175.510 0.007 0.000 1.156 24 N CA 0.706 53.737 53.050 -0.032 0.000 0.831 24 N CB 1.329 39.799 38.487 -0.028 0.000 1.379 24 N HN 0.900 nan 8.380 nan 0.000 0.536 25 G N 3.472 112.300 108.800 0.046 0.000 2.591 25 G HA2 -0.355 3.605 3.960 0.000 0.000 0.298 25 G HA3 -0.355 3.605 3.960 0.000 0.000 0.298 25 G C 0.307 175.241 174.900 0.058 0.000 1.195 25 G CA 0.758 45.891 45.100 0.055 0.000 0.989 25 G HN 0.728 nan 8.290 nan 0.000 0.551 26 D N 1.582 122.006 120.400 0.041 0.000 2.325 26 D HA 0.209 4.849 4.640 0.000 0.000 0.225 26 D C 0.744 177.060 176.300 0.027 0.000 1.096 26 D CA 0.700 54.725 54.000 0.041 0.000 0.844 26 D CB 0.093 40.915 40.800 0.035 0.000 0.925 26 D HN 0.625 nan 8.370 nan 0.000 0.513 27 K N -0.193 120.213 120.400 0.011 0.000 2.433 27 K HA 0.527 4.847 4.320 0.000 0.000 0.252 27 K C -0.649 175.937 176.600 -0.023 0.000 1.015 27 K CA -1.031 55.255 56.287 -0.001 0.000 0.860 27 K CB 2.314 34.814 32.500 0.000 0.000 1.359 27 K HN -0.112 nan 8.250 nan 0.000 0.452 28 I N 2.282 122.840 120.570 -0.020 0.000 2.307 28 I HA 0.059 4.229 4.170 0.000 0.000 0.289 28 I C 1.334 177.432 176.117 -0.031 0.000 1.021 28 I CA -0.127 61.152 61.300 -0.035 0.000 1.224 28 I CB 1.159 39.149 38.000 -0.017 0.000 1.376 28 I HN 0.562 nan 8.210 nan 0.000 0.470 29 E N 4.770 124.942 120.200 -0.046 0.000 2.046 29 E HA 0.076 4.426 4.350 0.000 0.000 0.190 29 E C 0.365 176.951 176.600 -0.023 0.000 0.982 29 E CA 0.666 57.045 56.400 -0.034 0.000 0.800 29 E CB 0.354 30.028 29.700 -0.043 0.000 0.756 29 E HN 0.732 nan 8.360 nan 0.000 0.449 30 A N -0.662 122.141 122.820 -0.027 0.000 2.597 30 A HA 0.486 4.806 4.320 0.000 0.000 0.292 30 A C -1.406 176.175 177.584 -0.006 0.000 1.057 30 A CA -0.618 51.411 52.037 -0.012 0.000 0.674 30 A CB 1.344 20.337 19.000 -0.013 0.000 1.278 30 A HN -0.089 nan 8.150 nan 0.000 0.416 31 V N 0.696 120.621 119.914 0.018 0.000 2.417 31 V HA 0.641 4.761 4.120 0.000 0.000 0.291 31 V C 0.022 176.164 176.094 0.080 0.000 1.024 31 V CA -0.169 62.160 62.300 0.049 0.000 0.861 31 V CB 0.720 32.574 31.823 0.053 0.000 0.985 31 V HN 1.623 nan 8.190 nan 0.000 0.436 32 C N 3.757 123.103 119.300 0.076 0.000 3.173 32 C HA 0.777 5.237 4.460 0.000 0.000 0.310 32 C C -3.093 171.753 174.990 -0.240 0.000 1.306 32 C CA -2.282 56.730 59.018 -0.010 0.000 1.426 32 C CB 1.844 29.558 27.740 -0.044 0.000 1.800 32 C HN 0.583 nan 8.230 nan 0.000 0.470 33 P HA 0.104 nan 4.420 nan 0.000 0.268 33 P C 1.049 178.149 177.300 -0.334 0.000 1.208 33 P CA 0.060 62.704 63.100 -0.759 0.000 0.777 33 P CB 0.434 31.861 31.700 -0.456 0.000 0.875 34 I N 1.501 121.922 120.570 -0.249 0.000 2.264 34 I HA -0.297 3.873 4.170 0.000 0.000 0.248 34 I C 1.298 177.357 176.117 -0.097 0.000 1.111 34 I CA 1.817 63.043 61.300 -0.123 0.000 1.382 34 I CB -0.005 37.948 38.000 -0.078 0.000 1.060 34 I HN 0.344 nan 8.210 nan 0.000 0.418 35 E N 0.584 120.723 120.200 -0.103 0.000 2.204 35 E HA -0.150 4.200 4.350 0.000 0.000 0.195 35 E C 1.851 178.412 176.600 -0.065 0.000 0.990 35 E CA 1.259 57.616 56.400 -0.072 0.000 0.821 35 E CB -0.173 29.487 29.700 -0.067 0.000 0.750 35 E HN 0.383 nan 8.360 nan 0.000 0.477 36 S N 0.318 115.969 115.700 -0.081 0.000 2.650 36 S HA 0.115 4.585 4.470 0.000 0.000 0.219 36 S C 0.504 175.074 174.600 -0.050 0.000 0.960 36 S CA -0.065 58.098 58.200 -0.063 0.000 0.925 36 S CB -0.026 63.133 63.200 -0.070 0.000 0.775 36 S HN 0.163 nan 8.310 nan 0.000 0.525 37 L N 3.421 124.614 121.223 -0.050 0.000 2.361 37 L HA 0.214 4.554 4.340 0.000 0.000 0.278 37 L C -2.167 174.686 176.870 -0.028 0.000 1.113 37 L CA -1.948 52.869 54.840 -0.038 0.000 0.849 37 L CB -0.007 42.030 42.059 -0.037 0.000 1.155 37 L HN -0.058 nan 8.230 nan 0.000 0.452 38 P HA -0.106 nan 4.420 nan 0.000 0.255 38 P C 0.781 178.072 177.300 -0.014 0.000 1.132 38 P CA 0.421 63.511 63.100 -0.016 0.000 0.766 38 P CB 0.435 32.128 31.700 -0.012 0.000 0.715 39 S N 2.403 118.095 115.700 -0.014 0.000 2.400 39 S HA -0.211 4.259 4.470 0.000 0.000 0.234 39 S C 1.087 175.681 174.600 -0.010 0.000 1.049 39 S CA 1.477 59.669 58.200 -0.013 0.000 1.039 39 S CB -0.214 62.979 63.200 -0.012 0.000 0.856 39 S HN 0.567 nan 8.310 nan 0.000 0.465 40 E N 0.155 120.350 120.200 -0.007 0.000 2.609 40 E HA 0.303 4.653 4.350 0.000 0.000 0.208 40 E C -0.371 176.229 176.600 0.001 0.000 1.013 40 E CA -0.172 56.225 56.400 -0.004 0.000 1.093 40 E CB 0.247 29.944 29.700 -0.004 0.000 1.129 40 E HN 0.444 nan 8.360 nan 0.000 0.450 41 M N 1.012 120.613 119.600 0.001 0.000 2.188 41 M HA 0.202 4.682 4.480 0.000 0.000 0.357 41 M C -0.335 175.975 176.300 0.018 0.000 1.204 41 M CA -0.260 55.046 55.300 0.011 0.000 1.095 41 M CB 0.616 33.218 32.600 0.004 0.000 1.604 41 M HN -0.210 nan 8.290 nan 0.000 0.464 42 N N 3.270 121.992 118.700 0.037 0.000 2.431 42 N HA 0.351 5.091 4.740 0.000 0.000 0.265 42 N C -1.120 174.423 175.510 0.055 0.000 1.184 42 N CA -0.282 52.788 53.050 0.033 0.000 0.943 42 N CB 0.602 39.105 38.487 0.026 0.000 1.080 42 N HN 0.584 nan 8.380 nan 0.000 0.477 43 V N 2.717 122.640 119.914 0.015 0.000 2.472 43 V HA 0.571 4.691 4.120 0.000 0.000 0.290 43 V C -0.409 175.671 176.094 -0.022 0.000 1.037 43 V CA -0.601 61.707 62.300 0.013 0.000 0.908 43 V CB 1.522 33.342 31.823 -0.006 0.000 0.985 43 V HN 0.224 nan 8.190 nan 0.000 0.454 44 V N 6.076 125.978 119.914 -0.020 0.000 2.333 44 V HA 0.359 4.479 4.120 0.000 0.000 0.274 44 V C 0.266 176.320 176.094 -0.067 0.000 1.028 44 V CA -0.340 61.892 62.300 -0.113 0.000 0.851 44 V CB 1.024 32.690 31.823 -0.263 0.000 1.000 44 V HN 1.042 nan 8.190 nan 0.000 0.456 45 D N 4.383 124.748 120.400 -0.059 0.000 2.304 45 D HA 0.245 4.885 4.640 0.000 0.000 0.250 45 D C 0.205 176.496 176.300 -0.015 0.000 1.107 45 D CA -0.242 53.740 54.000 -0.029 0.000 0.885 45 D CB 1.602 42.387 40.800 -0.025 0.000 1.192 45 D HN 0.477 nan 8.370 nan 0.000 0.436 46 L N 2.742 123.965 121.223 -0.001 0.000 3.066 46 L HA 0.156 4.496 4.340 0.000 0.000 0.265 46 L C 0.278 177.149 176.870 0.001 0.000 1.232 46 L CA -0.243 54.608 54.840 0.018 0.000 1.031 46 L CB -0.485 41.589 42.059 0.026 0.000 1.379 46 L HN 0.518 nan 8.230 nan 0.000 0.563 47 N N 0.552 119.249 118.700 -0.004 0.000 2.710 47 N HA -0.259 4.481 4.740 0.000 0.000 0.249 47 N C 1.045 176.543 175.510 -0.021 0.000 1.059 47 N CA 0.379 53.423 53.050 -0.009 0.000 0.720 47 N CB -1.138 37.348 38.487 -0.001 0.000 0.983 47 N HN 0.613 nan 8.380 nan 0.000 0.544 48 G N -2.142 106.642 108.800 -0.028 0.000 2.143 48 G HA2 -0.172 3.788 3.960 0.000 0.000 0.248 48 G HA3 -0.172 3.788 3.960 0.000 0.000 0.248 48 G C 0.346 175.205 174.900 -0.068 0.000 0.991 48 G CA 0.518 45.593 45.100 -0.041 0.000 0.689 48 G HN 0.987 nan 8.290 nan 0.000 0.522 49 A N -0.574 122.198 122.820 -0.080 0.000 2.249 49 A HA 0.725 5.046 4.320 0.000 0.000 0.281 49 A C 0.423 177.880 177.584 -0.212 0.000 1.127 49 A CA 0.108 52.056 52.037 -0.148 0.000 0.833 49 A CB 0.391 19.317 19.000 -0.122 0.000 1.140 49 A HN 0.561 nan 8.150 nan 0.000 0.502 50 N N -1.175 117.266 118.700 -0.432 0.000 2.473 50 N HA 0.506 5.246 4.740 0.000 0.000 0.291 50 N C -1.084 174.212 175.510 -0.357 0.000 1.083 50 N CA -0.402 52.375 53.050 -0.455 0.000 0.951 50 N CB 1.486 39.421 38.487 -0.920 0.000 1.164 50 N HN 0.458 nan 8.380 nan 0.000 0.480 51 L N 1.653 122.836 121.223 -0.067 0.000 2.362 51 L HA 0.666 5.006 4.340 0.000 0.000 0.275 51 L C -0.702 176.264 176.870 0.161 0.000 0.998 51 L CA -0.210 54.647 54.840 0.028 0.000 0.820 51 L CB 1.214 43.291 42.059 0.029 0.000 1.270 51 L HN 0.768 nan 8.230 nan 0.000 0.415 52 S N 3.884 119.691 115.700 0.177 0.000 2.638 52 S HA 0.821 5.291 4.470 0.000 0.000 0.274 52 S C -3.075 171.588 174.600 0.106 0.000 1.157 52 S CA -1.541 56.783 58.200 0.207 0.000 0.826 52 S CB 1.678 65.073 63.200 0.324 0.000 1.139 52 S HN 0.401 nan 8.310 nan 0.000 0.474 53 P HA 0.202 nan 4.420 nan 0.000 0.266 53 P C 0.494 177.780 177.300 -0.024 0.000 1.186 53 P CA 0.501 63.635 63.100 0.056 0.000 0.767 53 P CB -0.146 31.606 31.700 0.087 0.000 0.820 54 G N 1.962 110.720 108.800 -0.071 0.000 2.484 54 G HA2 0.203 4.163 3.960 0.000 0.000 0.235 54 G HA3 0.203 4.163 3.960 0.000 0.000 0.235 54 G C -0.624 174.243 174.900 -0.056 0.000 1.282 54 G CA -0.350 44.634 45.100 -0.194 0.000 0.857 54 G HN 0.224 nan 8.290 nan 0.000 0.571 55 F N 0.269 120.232 119.950 0.022 0.000 2.443 55 F HA 0.371 4.898 4.527 0.000 0.000 0.353 55 F C 0.895 176.718 175.800 0.039 0.000 1.101 55 F CA -1.097 56.910 58.000 0.012 0.000 1.226 55 F CB 0.764 39.752 39.000 -0.019 0.000 1.140 55 F HN 0.133 nan 8.300 nan 0.000 0.557 56 I N 2.992 123.707 120.570 0.242 0.000 2.307 56 I HA 0.158 4.328 4.170 0.000 0.000 0.289 56 I C -0.516 175.690 176.117 0.148 0.000 1.021 56 I CA -0.482 60.919 61.300 0.168 0.000 1.224 56 I CB 1.122 39.192 38.000 0.117 0.000 1.376 56 I HN 0.423 nan 8.210 nan 0.000 0.470 57 D N 7.407 127.907 120.400 0.166 0.000 2.454 57 D HA 0.274 4.914 4.640 0.000 0.000 0.225 57 D C 0.618 176.999 176.300 0.136 0.000 1.081 57 D CA -0.346 53.738 54.000 0.139 0.000 0.864 57 D CB 1.133 42.010 40.800 0.127 0.000 1.040 57 D HN 0.423 nan 8.370 nan 0.000 0.517 58 L N 2.190 123.465 121.223 0.088 0.000 2.610 58 L HA 0.147 4.487 4.340 0.000 0.000 0.232 58 L C 0.987 177.899 176.870 0.071 0.000 1.149 58 L CA 0.286 55.131 54.840 0.008 0.000 0.872 58 L CB -0.202 41.781 42.059 -0.128 0.000 0.992 58 L HN 0.353 nan 8.230 nan 0.000 0.447 59 Q N 1.381 121.278 119.800 0.161 0.000 2.374 59 Q HA 0.467 4.807 4.340 0.000 0.000 0.250 59 Q C -1.905 174.196 176.000 0.169 0.000 0.918 59 Q CA -0.441 55.510 55.803 0.247 0.000 0.778 59 Q CB 2.136 31.038 28.738 0.272 0.000 1.328 59 Q HN 0.087 nan 8.270 nan 0.000 0.445 60 L N 4.507 125.821 121.223 0.151 0.000 2.541 60 L HA 0.452 4.792 4.340 0.000 0.000 0.266 60 L C -0.459 176.443 176.870 0.052 0.000 0.966 60 L CA -0.005 54.882 54.840 0.078 0.000 0.871 60 L CB 1.582 43.672 42.059 0.052 0.000 1.232 60 L HN 0.644 nan 8.230 nan 0.000 0.408 61 N N 2.739 121.464 118.700 0.042 0.000 2.402 61 N HA 0.320 5.060 4.740 0.000 0.000 0.174 61 N C 0.525 176.040 175.510 0.010 0.000 1.027 61 N CA 0.820 53.911 53.050 0.068 0.000 0.891 61 N CB 1.131 39.685 38.487 0.111 0.000 1.016 61 N HN 0.676 nan 8.380 nan 0.000 0.439 62 G N -0.132 108.613 108.800 -0.092 0.000 2.349 62 G HA2 0.460 4.420 3.960 0.000 0.000 0.294 62 G HA3 0.460 4.420 3.960 0.000 0.000 0.294 62 G C -1.587 173.167 174.900 -0.243 0.000 1.380 62 G CA -0.275 44.725 45.100 -0.166 0.000 0.811 62 G HN 0.392 nan 8.290 nan 0.000 0.519 63 C N -3.206 115.930 119.300 -0.274 0.000 2.873 63 C HA 0.710 5.171 4.460 0.000 0.000 0.316 63 C C 1.254 176.089 174.990 -0.257 0.000 1.294 63 C CA 0.325 59.172 59.018 -0.285 0.000 1.222 63 C CB 0.973 28.553 27.740 -0.267 0.000 1.309 63 C HN 3.021 nan 8.230 nan 0.000 0.460 64 G N 0.102 108.760 108.800 -0.238 0.000 2.233 64 G HA2 0.331 4.291 3.960 0.000 0.000 0.270 64 G HA3 0.331 4.291 3.960 0.000 0.000 0.270 64 G C 1.861 176.646 174.900 -0.191 0.000 1.011 64 G CA 1.718 46.702 45.100 -0.193 0.000 0.762 64 G HN 3.423 nan 8.290 nan 0.000 0.511 65 G N -3.164 105.486 108.800 -0.251 0.000 2.157 65 G HA2 0.119 4.079 3.960 0.000 0.000 0.248 65 G HA3 0.119 4.079 3.960 0.000 0.000 0.248 65 G C 0.806 175.572 174.900 -0.223 0.000 0.979 65 G CA 1.286 46.237 45.100 -0.248 0.000 0.650 65 G HN 2.372 nan 8.290 nan 0.000 0.529 66 V N -2.937 116.850 119.914 -0.212 0.000 2.914 66 V HA 0.933 5.053 4.120 0.000 0.000 0.314 66 V C 0.014 176.008 176.094 -0.166 0.000 1.084 66 V CA -1.543 60.665 62.300 -0.153 0.000 0.963 66 V CB 2.077 33.852 31.823 -0.080 0.000 1.025 66 V HN 0.139 nan 8.190 nan 0.000 0.432 67 M N 3.490 123.030 119.600 -0.100 0.000 2.125 67 M HA 0.406 4.887 4.480 0.000 0.000 0.321 67 M C 0.260 176.605 176.300 0.074 0.000 0.983 67 M CA -0.679 54.593 55.300 -0.046 0.000 0.934 67 M CB 1.218 33.787 32.600 -0.051 0.000 1.542 67 M HN 0.973 nan 8.290 nan 0.000 0.424 68 F N 3.858 123.773 119.950 -0.058 0.000 2.115 68 F HA -0.280 4.247 4.527 0.000 0.000 0.300 68 F C 1.510 177.297 175.800 -0.023 0.000 1.092 68 F CA 2.224 60.203 58.000 -0.034 0.000 1.245 68 F CB -0.234 38.754 39.000 -0.019 0.000 0.995 68 F HN 0.673 nan 8.300 nan 0.000 0.481 69 N N 0.127 118.803 118.700 -0.041 0.000 2.272 69 N HA -0.170 4.570 4.740 0.000 0.000 0.185 69 N C 1.394 176.829 175.510 -0.126 0.000 1.014 69 N CA 1.450 54.415 53.050 -0.142 0.000 0.870 69 N CB -0.210 38.269 38.487 -0.015 0.000 0.975 69 N HN 0.339 nan 8.380 nan 0.000 0.433 70 D N 0.012 120.376 120.400 -0.060 0.000 2.144 70 D HA -0.003 4.637 4.640 0.000 0.000 0.207 70 D C 0.152 176.414 176.300 -0.064 0.000 0.970 70 D CA 0.986 54.962 54.000 -0.039 0.000 0.853 70 D CB 0.037 40.838 40.800 0.001 0.000 1.007 70 D HN 0.096 nan 8.370 nan 0.000 0.469 71 E N 0.995 121.161 120.200 -0.057 0.000 2.167 71 E HA 0.240 4.590 4.350 0.000 0.000 0.247 71 E C -0.179 176.367 176.600 -0.091 0.000 0.961 71 E CA -0.245 56.125 56.400 -0.050 0.000 0.797 71 E CB 0.654 30.352 29.700 -0.003 0.000 1.182 71 E HN 0.269 nan 8.360 nan 0.000 0.437 72 I N 3.011 123.452 120.570 -0.214 0.000 2.397 72 I HA -0.022 4.148 4.170 0.000 0.000 0.291 72 I C 0.825 176.873 176.117 -0.115 0.000 1.125 72 I CA 0.214 61.274 61.300 -0.401 0.000 1.961 72 I CB -0.600 37.115 38.000 -0.474 0.000 1.508 72 I HN 0.166 nan 8.210 nan 0.000 0.886 73 T N -0.665 113.930 114.554 0.067 0.000 2.831 73 T HA 0.620 4.970 4.350 0.000 0.000 0.287 73 T C 0.956 175.774 174.700 0.196 0.000 1.070 73 T CA -0.181 61.989 62.100 0.117 0.000 1.010 73 T CB 1.958 70.870 68.868 0.073 0.000 1.264 73 T HN 0.135 nan 8.240 nan 0.000 0.532 74 A N -0.033 122.892 122.820 0.175 0.000 1.933 74 A HA -0.012 4.308 4.320 0.000 0.000 0.218 74 A C 2.164 179.865 177.584 0.195 0.000 1.175 74 A CA 1.953 54.124 52.037 0.223 0.000 0.628 74 A CB -1.219 17.943 19.000 0.270 0.000 0.814 74 A HN 1.001 nan 8.150 nan 0.000 0.444 75 E N -0.678 119.614 120.200 0.154 0.000 2.118 75 E HA -0.183 4.167 4.350 0.000 0.000 0.195 75 E C 1.898 178.548 176.600 0.084 0.000 0.992 75 E CA 1.705 58.178 56.400 0.122 0.000 0.804 75 E CB -0.119 29.634 29.700 0.089 0.000 0.741 75 E HN 0.573 nan 8.360 nan 0.000 0.458 76 T N 1.089 115.695 114.554 0.088 0.000 2.737 76 T HA -0.087 4.263 4.350 0.000 0.000 0.265 76 T C 1.913 176.622 174.700 0.015 0.000 1.038 76 T CA 1.180 63.325 62.100 0.076 0.000 1.144 76 T CB -0.167 68.799 68.868 0.165 0.000 0.866 76 T HN 0.184 nan 8.240 nan 0.000 0.434 77 I N 1.518 122.066 120.570 -0.038 0.000 2.264 77 I HA -0.218 3.952 4.170 0.000 0.000 0.248 77 I C 2.495 178.460 176.117 -0.255 0.000 1.111 77 I CA 1.570 62.719 61.300 -0.251 0.000 1.382 77 I CB -0.391 37.252 38.000 -0.595 0.000 1.060 77 I HN 0.268 nan 8.210 nan 0.000 0.418 78 D N 0.590 120.916 120.400 -0.123 0.000 2.117 78 D HA -0.166 4.474 4.640 0.000 0.000 0.198 78 D C 2.015 178.345 176.300 0.050 0.000 0.982 78 D CA 1.878 55.934 54.000 0.094 0.000 0.828 78 D CB -0.029 40.919 40.800 0.247 0.000 0.967 78 D HN 0.184 nan 8.370 nan 0.000 0.464 79 T N 0.055 114.613 114.554 0.006 0.000 2.788 79 T HA -0.145 4.206 4.350 0.000 0.000 0.268 79 T C 2.075 176.716 174.700 -0.098 0.000 1.044 79 T CA 1.414 63.495 62.100 -0.033 0.000 1.139 79 T CB -0.239 68.607 68.868 -0.036 0.000 0.867 79 T HN 0.235 nan 8.240 nan 0.000 0.454 80 M N 0.292 119.808 119.600 -0.141 0.000 2.132 80 M HA -0.054 4.426 4.480 0.000 0.000 0.263 80 M C 2.353 178.401 176.300 -0.421 0.000 1.065 80 M CA 1.634 56.754 55.300 -0.300 0.000 1.122 80 M CB -0.526 31.855 32.600 -0.365 0.000 1.365 80 M HN 0.315 nan 8.290 nan 0.000 0.411 81 H N 0.830 119.698 119.070 -0.336 0.000 2.319 81 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 81 H C 1.927 177.159 175.328 -0.159 0.000 1.092 81 H CA 2.052 57.984 56.048 -0.192 0.000 1.302 81 H CB 0.146 29.993 29.762 0.140 0.000 1.373 81 H HN 0.103 nan 8.280 nan 0.000 0.497 82 K N -0.146 120.183 120.400 -0.117 0.000 2.097 82 K HA -0.012 4.308 4.320 0.000 0.000 0.206 82 K C 2.339 178.818 176.600 -0.201 0.000 1.049 82 K CA 1.093 57.291 56.287 -0.148 0.000 0.933 82 K CB -0.204 32.266 32.500 -0.050 0.000 0.717 82 K HN 0.417 nan 8.250 nan 0.000 0.442 83 A N 1.107 123.804 122.820 -0.204 0.000 1.873 83 A HA -0.214 4.106 4.320 0.000 0.000 0.215 83 A C 1.764 179.213 177.584 -0.225 0.000 1.186 83 A CA 1.887 53.806 52.037 -0.196 0.000 0.616 83 A CB -0.859 18.024 19.000 -0.194 0.000 0.823 83 A HN 0.409 nan 8.150 nan 0.000 0.442 84 N N -0.469 118.045 118.700 -0.310 0.000 2.089 84 N HA -0.249 4.491 4.740 0.000 0.000 0.198 84 N C 1.477 176.847 175.510 -0.232 0.000 1.017 84 N CA 1.568 54.438 53.050 -0.299 0.000 0.880 84 N CB -0.333 37.901 38.487 -0.422 0.000 1.042 84 N HN 0.299 nan 8.380 nan 0.000 0.446 85 L N 1.599 122.641 121.223 -0.301 0.000 2.042 85 L HA -0.167 4.173 4.340 0.000 0.000 0.210 85 L C 1.936 178.713 176.870 -0.155 0.000 1.076 85 L CA 1.646 56.339 54.840 -0.245 0.000 0.749 85 L CB -0.452 41.444 42.059 -0.270 0.000 0.893 85 L HN 0.116 nan 8.230 nan 0.000 0.432 86 K N -0.904 119.417 120.400 -0.132 0.000 2.360 86 K HA -0.062 4.258 4.320 0.000 0.000 0.201 86 K C 1.405 177.978 176.600 -0.044 0.000 1.046 86 K CA 1.300 57.538 56.287 -0.082 0.000 0.945 86 K CB -0.158 32.297 32.500 -0.074 0.000 0.750 86 K HN 0.461 nan 8.250 nan 0.000 0.464 87 S N -1.538 114.138 115.700 -0.040 0.000 2.664 87 S HA 0.306 4.776 4.470 0.000 0.000 0.245 87 S C 0.943 175.605 174.600 0.104 0.000 1.019 87 S CA -0.012 58.205 58.200 0.030 0.000 0.996 87 S CB 0.935 64.150 63.200 0.025 0.000 0.878 87 S HN 0.366 nan 8.310 nan 0.000 0.493 88 G N 0.331 109.120 108.800 -0.018 0.000 2.195 88 G HA2 -0.268 3.693 3.960 0.000 0.000 0.246 88 G HA3 -0.268 3.693 3.960 0.000 0.000 0.246 88 G C 0.256 175.001 174.900 -0.258 0.000 0.984 88 G CA -0.202 44.770 45.100 -0.214 0.000 0.633 88 G HN 0.957 nan 8.290 nan 0.000 0.525 89 C N 2.893 122.183 119.300 -0.017 0.000 2.281 89 C HA 0.700 5.160 4.460 0.000 0.000 0.336 89 C C 2.092 177.060 174.990 -0.036 0.000 1.217 89 C CA 0.971 60.017 59.018 0.048 0.000 1.730 89 C CB -0.254 27.528 27.740 0.070 0.000 2.338 89 C HN 0.733 nan 8.230 nan 0.000 0.521 90 T N 1.641 116.207 114.554 0.021 0.000 3.040 90 T HA 0.223 4.573 4.350 0.000 0.000 0.252 90 T C 0.467 175.322 174.700 0.259 0.000 1.064 90 T CA 0.199 62.345 62.100 0.078 0.000 1.110 90 T CB -0.041 68.856 68.868 0.048 0.000 0.921 90 T HN 0.666 nan 8.240 nan 0.000 0.480 91 S N 1.066 116.918 115.700 0.254 0.000 2.570 91 S HA 0.807 5.277 4.470 0.000 0.000 0.286 91 S C -1.098 173.717 174.600 0.358 0.000 1.099 91 S CA -1.117 57.249 58.200 0.277 0.000 0.913 91 S CB 1.883 65.161 63.200 0.130 0.000 1.085 91 S HN 0.616 nan 8.310 nan 0.000 0.480 92 F N -1.202 118.770 119.950 0.038 0.000 2.741 92 F HA 0.695 5.222 4.527 -0.000 0.000 0.313 92 F C -2.323 173.456 175.800 -0.036 0.000 1.153 92 F CA -1.594 56.404 58.000 -0.002 0.000 0.931 92 F CB 0.945 39.933 39.000 -0.020 0.000 1.335 92 F HN 0.405 nan 8.300 nan 0.000 0.460 93 L N 3.264 124.494 121.223 0.011 0.000 2.277 93 L HA 0.451 4.792 4.340 0.000 0.000 0.284 93 L C -2.476 174.406 176.870 0.019 0.000 1.028 93 L CA -1.979 52.806 54.840 -0.092 0.000 0.835 93 L CB 1.313 43.362 42.059 -0.016 0.000 1.215 93 L HN 0.305 nan 8.230 nan 0.000 0.425 94 P HA 0.046 nan 4.420 nan 0.000 0.267 94 P C -0.534 176.674 177.300 -0.153 0.000 1.205 94 P CA 0.038 62.989 63.100 -0.247 0.000 0.765 94 P CB 0.763 32.004 31.700 -0.764 0.000 0.828 95 T N 4.345 118.877 114.554 -0.038 0.000 2.770 95 T HA 0.400 4.750 4.350 0.000 0.000 0.283 95 T C -0.121 174.696 174.700 0.195 0.000 0.988 95 T CA -0.412 61.699 62.100 0.018 0.000 0.957 95 T CB 0.753 69.584 68.868 -0.061 0.000 0.930 95 T HN 0.208 nan 8.240 nan 0.000 0.443 96 L N 5.680 127.013 121.223 0.183 0.000 2.272 96 L HA 0.618 4.958 4.340 0.000 0.000 0.289 96 L C -0.065 176.812 176.870 0.011 0.000 1.032 96 L CA -0.764 54.169 54.840 0.155 0.000 0.810 96 L CB 0.484 42.614 42.059 0.118 0.000 1.205 96 L HN 0.699 nan 8.230 nan 0.000 0.422 97 I N 1.406 121.976 120.570 0.000 0.000 2.834 97 I HA 0.366 4.536 4.170 0.000 0.000 0.305 97 I C 0.525 176.615 176.117 -0.046 0.000 1.008 97 I CA -0.507 60.774 61.300 -0.032 0.000 1.273 97 I CB 1.452 39.350 38.000 -0.170 0.000 1.432 97 I HN 0.786 nan 8.210 nan 0.000 0.557 98 T N 2.899 117.482 114.554 0.048 0.000 2.750 98 T HA 0.204 4.554 4.350 0.000 0.000 0.277 98 T C 0.210 174.883 174.700 -0.045 0.000 0.996 98 T CA 0.246 62.355 62.100 0.015 0.000 1.195 98 T CB -0.695 68.242 68.868 0.115 0.000 0.963 98 T HN 0.936 nan 8.240 nan 0.000 0.516 99 S N 2.821 118.400 115.700 -0.202 0.000 2.998 99 S HA 0.778 5.248 4.470 0.000 0.000 0.321 99 S C 0.059 174.202 174.600 -0.761 0.000 1.171 99 S CA -0.481 57.414 58.200 -0.508 0.000 0.882 99 S CB 0.798 63.765 63.200 -0.387 0.000 1.301 99 S HN 1.224 nan 8.310 nan 0.000 0.629 100 S N 0.099 115.196 115.700 -1.005 0.000 2.624 100 S HA 0.316 4.786 4.470 0.000 0.000 0.263 100 S C 0.131 174.546 174.600 -0.308 0.000 1.287 100 S CA -0.239 57.542 58.200 -0.698 0.000 0.990 100 S CB -0.020 62.834 63.200 -0.576 0.000 0.950 100 S HN 0.610 nan 8.310 nan 0.000 0.561 101 D N 0.515 120.822 120.400 -0.155 0.000 2.144 101 D HA -0.077 4.563 4.640 0.000 0.000 0.199 101 D C 1.796 178.044 176.300 -0.087 0.000 0.984 101 D CA 1.260 55.212 54.000 -0.081 0.000 0.834 101 D CB -0.288 40.501 40.800 -0.018 0.000 0.955 101 D HN 0.741 nan 8.370 nan 0.000 0.465 102 E N 1.293 121.434 120.200 -0.100 0.000 2.031 102 E HA -0.137 4.213 4.350 0.000 0.000 0.193 102 E C 1.579 178.110 176.600 -0.115 0.000 0.994 102 E CA 1.285 57.632 56.400 -0.088 0.000 0.800 102 E CB -0.496 29.158 29.700 -0.077 0.000 0.752 102 E HN 0.339 nan 8.360 nan 0.000 0.447 103 N N -0.827 117.769 118.700 -0.173 0.000 2.094 103 N HA -0.199 4.541 4.740 0.000 0.000 0.191 103 N C 1.927 177.337 175.510 -0.167 0.000 1.023 103 N CA 1.589 54.521 53.050 -0.197 0.000 0.857 103 N CB -0.181 38.144 38.487 -0.270 0.000 1.013 103 N HN 0.201 nan 8.380 nan 0.000 0.426 104 M N 0.397 119.912 119.600 -0.141 0.000 2.086 104 M HA -0.150 4.331 4.480 0.000 0.000 0.261 104 M C 2.202 178.472 176.300 -0.050 0.000 1.067 104 M CA 1.460 56.709 55.300 -0.085 0.000 1.116 104 M CB -0.144 32.416 32.600 -0.068 0.000 1.348 104 M HN 0.049 nan 8.290 nan 0.000 0.407 105 R N -0.085 120.386 120.500 -0.048 0.000 2.117 105 R HA -0.203 4.137 4.340 0.000 0.000 0.243 105 R C 2.195 178.478 176.300 -0.027 0.000 1.143 105 R CA 1.758 57.842 56.100 -0.027 0.000 0.968 105 R CB -0.231 30.053 30.300 -0.026 0.000 0.863 105 R HN 0.537 nan 8.270 nan 0.000 0.444 106 Q N -0.744 119.024 119.800 -0.054 0.000 2.079 106 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 106 Q C 2.168 178.145 176.000 -0.038 0.000 0.974 106 Q CA 1.438 57.207 55.803 -0.056 0.000 0.840 106 Q CB -0.093 28.586 28.738 -0.098 0.000 0.898 106 Q HN 0.359 nan 8.270 nan 0.000 0.430 107 A N 1.062 123.848 122.820 -0.056 0.000 1.877 107 A HA -0.195 4.125 4.320 0.000 0.000 0.216 107 A C 2.073 179.730 177.584 0.121 0.000 1.186 107 A CA 1.250 53.314 52.037 0.045 0.000 0.620 107 A CB -0.701 18.330 19.000 0.051 0.000 0.822 107 A HN 0.301 nan 8.150 nan 0.000 0.443 108 I N -0.187 120.420 120.570 0.062 0.000 2.163 108 I HA -0.332 3.838 4.170 0.000 0.000 0.243 108 I C 2.944 179.095 176.117 0.057 0.000 1.085 108 I CA 1.294 62.628 61.300 0.056 0.000 1.347 108 I CB -0.247 37.772 38.000 0.032 0.000 1.044 108 I HN 0.368 nan 8.210 nan 0.000 0.408 109 A N 0.336 123.182 122.820 0.045 0.000 1.898 109 A HA -0.088 4.232 4.320 0.000 0.000 0.216 109 A C 2.520 180.148 177.584 0.074 0.000 1.181 109 A CA 1.625 53.689 52.037 0.045 0.000 0.620 109 A CB -0.872 18.144 19.000 0.026 0.000 0.819 109 A HN 0.417 nan 8.150 nan 0.000 0.442 110 A N -0.056 122.823 122.820 0.098 0.000 1.902 110 A HA 0.164 4.484 4.320 0.000 0.000 0.217 110 A C 2.498 180.188 177.584 0.176 0.000 1.181 110 A CA 2.102 54.229 52.037 0.149 0.000 0.623 110 A CB -0.993 18.125 19.000 0.198 0.000 0.818 110 A HN 0.996 nan 8.150 nan 0.000 0.443 111 A N -0.416 122.501 122.820 0.161 0.000 1.877 111 A HA -0.161 4.159 4.320 0.000 0.000 0.216 111 A C 2.253 179.907 177.584 0.118 0.000 1.186 111 A CA 1.687 53.795 52.037 0.118 0.000 0.620 111 A CB -0.564 18.477 19.000 0.067 0.000 0.822 111 A HN 0.522 nan 8.150 nan 0.000 0.443 112 R N -0.028 120.523 120.500 0.084 0.000 2.117 112 R HA -0.242 4.098 4.340 0.000 0.000 0.243 112 R C 2.218 178.557 176.300 0.065 0.000 1.143 112 R CA 2.068 58.203 56.100 0.059 0.000 0.968 112 R CB -0.253 30.071 30.300 0.040 0.000 0.863 112 R HN 0.803 nan 8.270 nan 0.000 0.444 113 E N -1.022 119.232 120.200 0.090 0.000 2.107 113 E HA -0.234 4.116 4.350 0.000 0.000 0.191 113 E C 1.782 178.447 176.600 0.109 0.000 0.982 113 E CA 1.021 57.471 56.400 0.083 0.000 0.809 113 E CB -0.359 29.395 29.700 0.090 0.000 0.756 113 E HN 0.465 nan 8.360 nan 0.000 0.459 114 Y N 1.261 121.590 120.300 0.048 0.000 2.133 114 Y HA -0.105 4.445 4.550 0.000 0.000 0.287 114 Y C 2.194 178.137 175.900 0.071 0.000 1.134 114 Y CA 2.092 60.240 58.100 0.080 0.000 1.133 114 Y CB -0.120 38.374 38.460 0.057 0.000 0.987 114 Y HN 0.053 nan 8.280 nan 0.000 0.502 115 Q N -0.458 119.417 119.800 0.126 0.000 2.364 115 Q HA -0.108 4.232 4.340 0.000 0.000 0.209 115 Q C 2.185 178.152 176.000 -0.054 0.000 0.977 115 Q CA 0.828 56.646 55.803 0.025 0.000 0.885 115 Q CB -0.172 28.595 28.738 0.048 0.000 0.941 115 Q HN 0.611 nan 8.270 nan 0.000 0.464 116 A N 0.593 123.377 122.820 -0.061 0.000 2.016 116 A HA -0.139 4.181 4.320 0.000 0.000 0.217 116 A C 1.884 179.369 177.584 -0.166 0.000 1.162 116 A CA 1.127 53.112 52.037 -0.086 0.000 0.662 116 A CB -0.075 18.889 19.000 -0.059 0.000 0.812 116 A HN 0.156 nan 8.150 nan 0.000 0.450 117 K N -1.990 118.252 120.400 -0.264 0.000 2.202 117 K HA 0.085 4.405 4.320 0.000 0.000 0.201 117 K C -0.822 175.364 176.600 -0.691 0.000 1.051 117 K CA 0.419 56.407 56.287 -0.498 0.000 0.977 117 K CB 0.128 32.271 32.500 -0.594 0.000 0.792 117 K HN 0.457 nan 8.250 nan 0.000 0.469 118 Y N 1.428 121.500 120.300 -0.381 0.000 2.361 118 Y HA 0.386 4.936 4.550 0.000 0.000 0.337 118 Y C -2.433 173.328 175.900 -0.232 0.000 0.965 118 Y CA -2.847 55.055 58.100 -0.330 0.000 1.091 118 Y CB 1.702 39.874 38.460 -0.480 0.000 1.182 118 Y HN 0.068 nan 8.280 nan 0.000 0.450 119 P HA 0.252 nan 4.420 nan 0.000 0.283 119 P C -0.509 176.799 177.300 0.015 0.000 1.271 119 P CA -0.518 62.578 63.100 -0.005 0.000 0.841 119 P CB 1.002 32.695 31.700 -0.012 0.000 1.122 120 N N -0.812 117.893 118.700 0.009 0.000 2.782 120 N HA -0.165 4.575 4.740 0.000 0.000 0.251 120 N C 0.527 176.065 175.510 0.046 0.000 1.101 120 N CA 0.970 54.034 53.050 0.023 0.000 0.764 120 N CB -1.406 37.102 38.487 0.035 0.000 1.122 120 N HN 0.609 nan 8.380 nan 0.000 0.561 121 Q N -0.695 119.120 119.800 0.026 0.000 2.435 121 Q HA 0.182 4.522 4.340 0.000 0.000 0.180 121 Q C 0.350 176.287 176.000 -0.105 0.000 0.699 121 Q CA -0.031 55.815 55.803 0.072 0.000 0.805 121 Q CB 0.067 28.751 28.738 -0.090 0.000 1.157 121 Q HN 0.171 nan 8.270 nan 0.000 0.570 122 S N 1.373 116.940 115.700 -0.222 0.000 2.455 122 S HA 0.189 4.659 4.470 0.000 0.000 0.278 122 S C 0.676 175.125 174.600 -0.252 0.000 1.216 122 S CA -0.283 57.584 58.200 -0.555 0.000 1.055 122 S CB 0.117 63.014 63.200 -0.504 0.000 0.939 122 S HN 0.307 nan 8.310 nan 0.000 0.494 123 L N 5.006 126.071 121.223 -0.262 0.000 2.591 123 L HA 0.386 4.726 4.340 0.000 0.000 0.228 123 L C 1.253 178.047 176.870 -0.126 0.000 1.133 123 L CA 0.172 54.928 54.840 -0.139 0.000 0.880 123 L CB -0.838 41.160 42.059 -0.102 0.000 1.033 123 L HN 0.925 nan 8.230 nan 0.000 0.450 124 G N -0.261 108.443 108.800 -0.159 0.000 2.339 124 G HA2 0.089 4.049 3.960 0.000 0.000 0.381 124 G HA3 0.089 4.049 3.960 0.000 0.000 0.381 124 G C -1.812 173.019 174.900 -0.116 0.000 1.400 124 G CA -1.018 44.019 45.100 -0.105 0.000 1.002 124 G HN -0.199 nan 8.290 nan 0.000 0.633 125 L N 1.093 122.285 121.223 -0.052 0.000 2.417 125 L HA 0.604 4.944 4.340 0.000 0.000 0.268 125 L C 0.693 177.598 176.870 0.059 0.000 1.158 125 L CA -0.322 54.514 54.840 -0.007 0.000 0.819 125 L CB 0.949 43.037 42.059 0.048 0.000 1.112 125 L HN 0.734 nan 8.230 nan 0.000 0.458 126 H N 4.781 123.826 119.070 -0.041 0.000 2.708 126 H HA 0.380 4.937 4.556 0.000 0.000 0.320 126 H C -1.264 174.079 175.328 0.025 0.000 0.991 126 H CA -0.940 55.092 56.048 -0.028 0.000 1.243 126 H CB 0.845 30.578 29.762 -0.049 0.000 1.446 126 H HN 0.501 nan 8.280 nan 0.000 0.502 127 L N 5.666 126.988 121.223 0.164 0.000 2.302 127 L HA 0.162 4.502 4.340 0.000 0.000 0.285 127 L C 0.536 177.389 176.870 -0.028 0.000 1.090 127 L CA -0.108 54.747 54.840 0.025 0.000 0.866 127 L CB 0.731 42.816 42.059 0.042 0.000 1.244 127 L HN 0.642 nan 8.230 nan 0.000 0.435 128 E N 4.101 124.174 120.200 -0.212 0.000 1.791 128 E HA 0.404 4.754 4.350 0.000 0.000 0.263 128 E C 0.423 177.012 176.600 -0.018 0.000 1.213 128 E CA 0.150 56.488 56.400 -0.104 0.000 0.991 128 E CB 0.210 29.839 29.700 -0.118 0.000 1.068 128 E HN 0.788 nan 8.360 nan 0.000 0.417 129 G N 4.411 113.174 108.800 -0.061 0.000 2.525 129 G HA2 -0.165 3.796 3.960 0.000 0.000 0.685 129 G HA3 -0.165 3.796 3.960 0.000 0.000 0.685 129 G C -2.548 172.162 174.900 -0.318 0.000 1.290 129 G CA -0.381 44.625 45.100 -0.157 0.000 0.915 129 G HN 0.394 nan 8.290 nan 0.000 0.548 130 P HA 0.205 nan 4.420 nan 0.000 0.261 130 P C -0.081 177.003 177.300 -0.361 0.000 1.268 130 P CA 0.279 63.123 63.100 -0.428 0.000 0.833 130 P CB 0.037 31.505 31.700 -0.387 0.000 1.231 131 Y N 1.168 121.479 120.300 0.019 0.000 2.724 131 Y HA 0.277 4.827 4.550 -0.000 0.000 0.354 131 Y C 1.062 176.975 175.900 0.021 0.000 1.270 131 Y CA -0.322 57.792 58.100 0.024 0.000 1.902 131 Y CB -1.122 37.353 38.460 0.026 0.000 1.981 131 Y HN -0.134 nan 8.280 nan 0.000 0.428 132 L N 0.391 121.663 121.223 0.082 0.000 2.260 132 L HA 0.500 4.840 4.340 0.000 0.000 0.265 132 L C 0.130 177.032 176.870 0.053 0.000 1.015 132 L CA -1.301 53.562 54.840 0.039 0.000 0.826 132 L CB 1.336 43.343 42.059 -0.086 0.000 1.373 132 L HN 0.196 nan 8.230 nan 0.000 0.450 133 N N 0.168 118.899 118.700 0.052 0.000 2.455 133 N HA 0.080 4.820 4.740 0.000 0.000 0.280 133 N C 0.590 176.123 175.510 0.038 0.000 1.055 133 N CA -0.048 53.031 53.050 0.048 0.000 0.961 133 N CB 2.195 40.712 38.487 0.050 0.000 1.121 133 N HN 0.521 nan 8.380 nan 0.000 0.476 134 V N 5.504 125.438 119.914 0.032 0.000 2.380 134 V HA -0.224 3.896 4.120 0.000 0.000 0.251 134 V C 2.075 178.187 176.094 0.031 0.000 1.063 134 V CA 1.832 64.147 62.300 0.026 0.000 1.055 134 V CB -0.276 31.558 31.823 0.018 0.000 0.657 134 V HN 0.717 nan 8.190 nan 0.000 0.455 135 M N -1.162 118.458 119.600 0.033 0.000 2.460 135 M HA -0.063 4.417 4.480 0.000 0.000 0.263 135 M C 1.297 177.625 176.300 0.046 0.000 1.071 135 M CA 1.348 56.668 55.300 0.033 0.000 1.096 135 M CB -0.099 32.517 32.600 0.028 0.000 1.408 135 M HN 0.166 nan 8.290 nan 0.000 0.463 136 K N 0.349 120.787 120.400 0.064 0.000 3.045 136 K HA 0.089 4.409 4.320 0.000 0.000 0.211 136 K C 1.056 177.748 176.600 0.155 0.000 1.141 136 K CA -0.158 56.185 56.287 0.093 0.000 1.036 136 K CB 0.383 32.933 32.500 0.083 0.000 0.851 136 K HN 0.138 nan 8.250 nan 0.000 0.462 137 K N -0.346 120.117 120.400 0.105 0.000 2.009 137 K HA -0.066 4.254 4.320 0.000 0.000 0.210 137 K C 1.233 177.941 176.600 0.181 0.000 1.049 137 K CA 1.411 57.754 56.287 0.093 0.000 0.929 137 K CB -0.578 31.956 32.500 0.057 0.000 0.714 137 K HN 0.211 nan 8.250 nan 0.000 0.440 138 G N 1.487 110.388 108.800 0.167 0.000 2.596 138 G HA2 -0.355 3.605 3.960 0.000 0.000 0.295 138 G HA3 -0.355 3.605 3.960 0.000 0.000 0.295 138 G C 0.704 175.647 174.900 0.072 0.000 1.240 138 G CA 0.538 45.735 45.100 0.162 0.000 0.985 138 G HN 0.320 nan 8.290 nan 0.000 0.555 139 I N 2.880 123.443 120.570 -0.011 0.000 2.850 139 I HA 0.023 4.193 4.170 0.000 0.000 0.266 139 I C 1.407 177.344 176.117 -0.300 0.000 1.257 139 I CA 0.762 61.879 61.300 -0.304 0.000 1.465 139 I CB -0.485 37.056 38.000 -0.765 0.000 1.091 139 I HN 0.320 nan 8.210 nan 0.000 0.467 140 H N 0.865 119.832 119.070 -0.171 0.000 2.899 140 H HA 0.118 4.674 4.556 0.000 0.000 0.303 140 H C 0.824 176.106 175.328 -0.076 0.000 1.042 140 H CA -0.244 55.726 56.048 -0.131 0.000 1.479 140 H CB 0.667 30.328 29.762 -0.169 0.000 1.493 140 H HN 0.081 nan 8.280 nan 0.000 0.534 141 S N 3.045 118.767 115.700 0.036 0.000 2.515 141 S HA -0.028 4.443 4.470 0.000 0.000 0.285 141 S C 1.605 176.201 174.600 -0.007 0.000 1.265 141 S CA -0.803 57.401 58.200 0.006 0.000 1.079 141 S CB 0.198 63.414 63.200 0.027 0.000 0.877 141 S HN 0.453 nan 8.310 nan 0.000 0.493 142 V N 4.668 124.558 119.914 -0.040 0.000 2.439 142 V HA -0.195 3.925 4.120 0.000 0.000 0.253 142 V C 2.069 178.094 176.094 -0.115 0.000 1.074 142 V CA 2.235 64.503 62.300 -0.053 0.000 1.076 142 V CB -0.856 30.935 31.823 -0.053 0.000 0.664 142 V HN 0.788 nan 8.190 nan 0.000 0.461 143 D N -0.301 119.959 120.400 -0.235 0.000 2.178 143 D HA -0.130 4.510 4.640 0.000 0.000 0.201 143 D C 1.775 177.722 176.300 -0.588 0.000 0.980 143 D CA 1.557 55.266 54.000 -0.485 0.000 0.842 143 D CB -0.208 40.137 40.800 -0.759 0.000 0.948 143 D HN 0.596 nan 8.370 nan 0.000 0.472 144 F N -0.097 119.844 119.950 -0.016 0.000 2.720 144 F HA 0.281 4.808 4.527 -0.000 0.000 0.301 144 F C 0.998 176.782 175.800 -0.026 0.000 1.103 144 F CA -0.494 57.492 58.000 -0.023 0.000 1.291 144 F CB 0.666 39.642 39.000 -0.039 0.000 1.086 144 F HN -0.274 nan 8.300 nan 0.000 0.592 145 I N 4.425 125.057 120.570 0.103 0.000 2.581 145 I HA 0.063 4.233 4.170 0.000 0.000 0.285 145 I C 0.225 176.390 176.117 0.081 0.000 1.129 145 I CA 0.229 61.567 61.300 0.064 0.000 1.397 145 I CB 0.045 38.064 38.000 0.032 0.000 1.399 145 I HN 0.166 nan 8.210 nan 0.000 0.537 146 R N 7.784 128.357 120.500 0.120 0.000 2.817 146 R HA 0.661 5.001 4.340 0.000 0.000 0.268 146 R C -3.217 173.223 176.300 0.234 0.000 1.027 146 R CA -2.007 54.187 56.100 0.158 0.000 0.928 146 R CB 1.094 31.498 30.300 0.173 0.000 1.228 146 R HN 0.105 nan 8.270 nan 0.000 0.469 147 P HA 0.035 nan 4.420 nan 0.000 0.272 147 P C -0.216 177.161 177.300 0.127 0.000 1.223 147 P CA -0.166 63.027 63.100 0.155 0.000 0.784 147 P CB 0.548 32.299 31.700 0.085 0.000 0.923 148 S N 0.836 116.450 115.700 -0.143 0.000 2.562 148 S HA 0.233 4.703 4.470 0.000 0.000 0.281 148 S C 0.033 174.454 174.600 -0.299 0.000 1.333 148 S CA -0.524 57.192 58.200 -0.807 0.000 1.052 148 S CB 0.158 62.718 63.200 -1.067 0.000 0.884 148 S HN 0.584 nan 8.310 nan 0.000 0.506 149 D N 0.640 120.822 120.400 -0.362 0.000 2.490 149 D HA 0.256 4.896 4.640 0.000 0.000 0.232 149 D C -0.377 175.806 176.300 -0.195 0.000 1.053 149 D CA -0.712 53.227 54.000 -0.102 0.000 0.914 149 D CB 1.114 41.900 40.800 -0.024 0.000 1.431 149 D HN 0.378 nan 8.370 nan 0.000 0.483 150 D N 0.752 121.166 120.400 0.024 0.000 2.123 150 D HA -0.158 4.482 4.640 0.000 0.000 0.196 150 D C 1.727 178.002 176.300 -0.042 0.000 0.992 150 D CA 1.578 55.603 54.000 0.042 0.000 0.833 150 D CB -0.434 40.422 40.800 0.093 0.000 0.954 150 D HN 0.451 nan 8.370 nan 0.000 0.455 151 T N 1.285 115.823 114.554 -0.026 0.000 2.555 151 T HA -0.233 4.117 4.350 0.000 0.000 0.264 151 T C 1.918 176.605 174.700 -0.023 0.000 1.083 151 T CA 1.802 63.895 62.100 -0.013 0.000 1.179 151 T CB -0.326 68.544 68.868 0.004 0.000 0.863 151 T HN 0.049 nan 8.240 nan 0.000 0.412 152 M N 0.586 120.171 119.600 -0.025 0.000 2.229 152 M HA 0.044 4.525 4.480 0.000 0.000 0.264 152 M C 1.777 178.066 176.300 -0.019 0.000 1.063 152 M CA 1.184 56.490 55.300 0.011 0.000 1.114 152 M CB -0.521 32.139 32.600 0.100 0.000 1.387 152 M HN 0.144 nan 8.290 nan 0.000 0.420 153 I N 0.062 120.553 120.570 -0.131 0.000 2.252 153 I HA -0.263 3.907 4.170 0.000 0.000 0.245 153 I C 1.655 177.736 176.117 -0.061 0.000 1.102 153 I CA 1.353 62.556 61.300 -0.161 0.000 1.385 153 I CB -1.533 36.222 38.000 -0.408 0.000 1.064 153 I HN 0.263 nan 8.210 nan 0.000 0.414 154 D N 0.590 120.965 120.400 -0.042 0.000 2.117 154 D HA -0.118 4.522 4.640 0.000 0.000 0.198 154 D C 2.158 178.458 176.300 0.000 0.000 0.982 154 D CA 1.451 55.446 54.000 -0.008 0.000 0.828 154 D CB -0.273 40.527 40.800 0.000 0.000 0.967 154 D HN 0.268 nan 8.370 nan 0.000 0.464 155 T N 1.412 115.967 114.554 0.001 0.000 2.652 155 T HA -0.135 4.216 4.350 0.000 0.000 0.267 155 T C 2.269 176.977 174.700 0.014 0.000 1.039 155 T CA 0.838 62.944 62.100 0.009 0.000 1.153 155 T CB -0.336 68.539 68.868 0.012 0.000 0.863 155 T HN 0.172 nan 8.240 nan 0.000 0.428 156 I N 0.788 121.369 120.570 0.019 0.000 2.208 156 I HA -0.194 3.976 4.170 0.000 0.000 0.245 156 I C 2.669 178.799 176.117 0.022 0.000 1.097 156 I CA 0.922 62.239 61.300 0.029 0.000 1.363 156 I CB -0.556 37.472 38.000 0.048 0.000 1.051 156 I HN 0.326 nan 8.210 nan 0.000 0.413 157 C N 0.790 120.100 119.300 0.015 0.000 2.419 157 C HA -0.049 4.411 4.460 0.000 0.000 0.281 157 C C 2.973 177.971 174.990 0.013 0.000 1.336 157 C CA 0.846 59.873 59.018 0.015 0.000 1.770 157 C CB -1.259 26.489 27.740 0.014 0.000 1.929 157 C HN 0.586 nan 8.230 nan 0.000 0.509 158 A N 0.330 123.157 122.820 0.012 0.000 2.169 158 A HA 0.005 4.325 4.320 0.000 0.000 0.212 158 A C 1.490 179.080 177.584 0.011 0.000 1.153 158 A CA 0.868 52.911 52.037 0.010 0.000 0.756 158 A CB -0.333 18.672 19.000 0.009 0.000 0.813 158 A HN 0.735 nan 8.150 nan 0.000 0.471 159 N N -0.092 118.616 118.700 0.013 0.000 2.234 159 N HA -0.020 4.720 4.740 0.000 0.000 0.227 159 N C 1.307 176.824 175.510 0.012 0.000 1.151 159 N CA 0.750 53.808 53.050 0.014 0.000 0.865 159 N CB 0.497 38.995 38.487 0.018 0.000 1.066 159 N HN 0.535 nan 8.380 nan 0.000 0.515 160 S N 1.472 117.179 115.700 0.011 0.000 2.462 160 S HA -0.186 4.284 4.470 0.000 0.000 0.243 160 S C 1.325 175.926 174.600 0.002 0.000 1.003 160 S CA 1.322 59.526 58.200 0.008 0.000 0.970 160 S CB -0.244 62.961 63.200 0.008 0.000 0.762 160 S HN 0.347 nan 8.310 nan 0.000 0.510 161 D N 0.201 120.602 120.400 0.002 0.000 2.349 161 D HA 0.063 4.703 4.640 0.000 0.000 0.224 161 D C 1.199 177.497 176.300 -0.003 0.000 1.029 161 D CA 0.153 54.151 54.000 -0.002 0.000 0.879 161 D CB 0.324 41.124 40.800 -0.001 0.000 0.906 161 D HN 0.433 nan 8.370 nan 0.000 0.528 162 V N -0.056 119.858 119.914 0.000 0.000 3.400 162 V HA 0.247 4.367 4.120 0.000 0.000 0.281 162 V C -0.085 176.009 176.094 -0.000 0.000 1.617 162 V CA -0.269 62.032 62.300 0.001 0.000 1.044 162 V CB 0.559 32.391 31.823 0.015 0.000 0.858 162 V HN 0.029 nan 8.190 nan 0.000 0.425 163 I N 0.866 121.438 120.570 0.002 0.000 2.330 163 I HA 0.488 4.658 4.170 0.000 0.000 0.289 163 I C 1.276 177.383 176.117 -0.017 0.000 1.001 163 I CA 0.244 61.546 61.300 0.005 0.000 1.193 163 I CB 1.687 39.702 38.000 0.024 0.000 1.345 163 I HN 0.116 nan 8.210 nan 0.000 0.461 164 A N 6.119 128.915 122.820 -0.040 0.000 1.898 164 A HA 0.057 4.377 4.320 0.000 0.000 0.214 164 A C 1.004 178.527 177.584 -0.102 0.000 1.183 164 A CA 1.146 53.136 52.037 -0.079 0.000 0.622 164 A CB 0.186 19.118 19.000 -0.114 0.000 0.824 164 A HN 0.676 nan 8.150 nan 0.000 0.444 165 K N -0.702 119.645 120.400 -0.088 0.000 2.525 165 K HA 0.555 4.875 4.320 0.000 0.000 0.254 165 K C -2.141 174.480 176.600 0.035 0.000 0.934 165 K CA -0.466 55.739 56.287 -0.137 0.000 0.802 165 K CB 2.304 34.533 32.500 -0.451 0.000 1.295 165 K HN -0.011 nan 8.250 nan 0.000 0.433 166 V N 2.286 122.231 119.914 0.051 0.000 2.604 166 V HA 0.405 4.525 4.120 0.000 0.000 0.305 166 V C -0.526 175.666 176.094 0.162 0.000 1.043 166 V CA -0.693 61.694 62.300 0.146 0.000 0.888 166 V CB 1.995 33.899 31.823 0.135 0.000 0.995 166 V HN 0.829 nan 8.190 nan 0.000 0.429 167 T N 6.668 121.357 114.554 0.224 0.000 2.771 167 T HA 0.766 5.116 4.350 0.000 0.000 0.281 167 T C -0.626 174.174 174.700 0.166 0.000 0.982 167 T CA -0.287 61.942 62.100 0.216 0.000 0.978 167 T CB 0.916 69.958 68.868 0.289 0.000 0.930 167 T HN 0.588 nan 8.240 nan 0.000 0.447 168 L N 0.540 121.863 121.223 0.166 0.000 2.469 168 L HA 0.987 5.327 4.340 0.000 0.000 0.256 168 L C -0.734 176.218 176.870 0.136 0.000 1.006 168 L CA -1.614 53.325 54.840 0.164 0.000 0.832 168 L CB 1.134 43.323 42.059 0.216 0.000 1.421 168 L HN 0.546 nan 8.230 nan 0.000 0.410 169 A N 1.864 124.758 122.820 0.123 0.000 2.279 169 A HA 0.768 5.089 4.320 0.000 0.000 0.306 169 A C -1.899 175.728 177.584 0.072 0.000 1.300 169 A CA -1.096 50.994 52.037 0.087 0.000 0.925 169 A CB -0.025 19.023 19.000 0.080 0.000 1.152 169 A HN 0.757 nan 8.150 nan 0.000 0.544 170 P HA -0.042 nan 4.420 nan 0.000 0.239 170 P C 0.995 178.292 177.300 -0.005 0.000 1.188 170 P CA 0.453 63.564 63.100 0.019 0.000 0.794 170 P CB 0.390 32.080 31.700 -0.017 0.000 0.937 171 E N 1.620 121.813 120.200 -0.013 0.000 2.130 171 E HA -0.219 4.131 4.350 0.000 0.000 0.196 171 E C 0.880 177.473 176.600 -0.011 0.000 0.998 171 E CA 1.436 57.822 56.400 -0.024 0.000 0.806 171 E CB -1.481 28.206 29.700 -0.021 0.000 0.738 171 E HN 0.394 nan 8.360 nan 0.000 0.459 172 N N 0.326 119.031 118.700 0.008 0.000 2.236 172 N HA 0.069 4.809 4.740 0.000 0.000 0.196 172 N C -0.029 175.491 175.510 0.016 0.000 1.114 172 N CA -0.405 52.653 53.050 0.012 0.000 0.859 172 N CB 0.332 38.833 38.487 0.023 0.000 0.982 172 N HN 0.058 nan 8.380 nan 0.000 0.493 173 N N 1.262 119.976 118.700 0.022 0.000 2.476 173 N HA 0.142 4.883 4.740 0.000 0.000 0.275 173 N C -0.255 175.245 175.510 -0.018 0.000 1.190 173 N CA -0.117 52.951 53.050 0.031 0.000 0.977 173 N CB 0.899 39.429 38.487 0.073 0.000 1.200 173 N HN -0.055 nan 8.380 nan 0.000 0.515 174 K N 1.672 122.031 120.400 -0.067 0.000 2.402 174 K HA 0.057 4.377 4.320 0.000 0.000 0.285 174 K C -1.416 175.083 176.600 -0.169 0.000 1.054 174 K CA -1.193 54.956 56.287 -0.230 0.000 1.001 174 K CB 0.680 32.806 32.500 -0.624 0.000 0.946 174 K HN 0.288 nan 8.250 nan 0.000 0.473 175 P HA -0.222 nan 4.420 nan 0.000 0.216 175 P C 0.279 177.542 177.300 -0.063 0.000 1.157 175 P CA 1.351 64.412 63.100 -0.066 0.000 0.880 175 P CB 0.260 31.924 31.700 -0.061 0.000 0.791 176 E N -1.813 118.315 120.200 -0.120 0.000 2.273 176 E HA -0.214 4.136 4.350 0.000 0.000 0.198 176 E C 1.844 178.433 176.600 -0.018 0.000 1.002 176 E CA 1.191 57.537 56.400 -0.090 0.000 0.828 176 E CB -1.063 28.558 29.700 -0.132 0.000 0.747 176 E HN 0.574 nan 8.360 nan 0.000 0.491 177 H N -0.712 118.337 119.070 -0.034 0.000 2.372 177 H HA 0.079 4.635 4.556 0.000 0.000 0.301 177 H C 1.904 177.221 175.328 -0.019 0.000 1.065 177 H CA 0.853 56.874 56.048 -0.045 0.000 1.364 177 H CB 0.093 29.801 29.762 -0.091 0.000 1.406 177 H HN 0.108 nan 8.280 nan 0.000 0.521 178 I N 0.848 121.491 120.570 0.122 0.000 2.226 178 I HA -0.234 3.936 4.170 0.000 0.000 0.245 178 I C 2.142 178.300 176.117 0.068 0.000 1.100 178 I CA 1.321 62.673 61.300 0.086 0.000 1.374 178 I CB -0.250 37.793 38.000 0.071 0.000 1.057 178 I HN 0.294 nan 8.210 nan 0.000 0.413 179 E N 1.108 121.338 120.200 0.051 0.000 2.070 179 E HA -0.268 4.083 4.350 0.000 0.000 0.197 179 E C 2.187 178.812 176.600 0.042 0.000 1.004 179 E CA 1.564 57.987 56.400 0.038 0.000 0.805 179 E CB -0.004 29.708 29.700 0.020 0.000 0.744 179 E HN 0.384 nan 8.360 nan 0.000 0.451 180 K N 0.073 120.505 120.400 0.053 0.000 2.097 180 K HA -0.089 4.231 4.320 0.000 0.000 0.205 180 K C 2.082 178.708 176.600 0.043 0.000 1.050 180 K CA 0.763 57.079 56.287 0.049 0.000 0.938 180 K CB 0.005 32.544 32.500 0.066 0.000 0.718 180 K HN 0.091 nan 8.250 nan 0.000 0.442 181 L N 0.308 121.561 121.223 0.049 0.000 2.109 181 L HA -0.150 4.190 4.340 0.000 0.000 0.207 181 L C 2.122 179.015 176.870 0.038 0.000 1.086 181 L CA 0.670 55.536 54.840 0.043 0.000 0.760 181 L CB -0.232 41.858 42.059 0.053 0.000 0.910 181 L HN -0.015 nan 8.230 nan 0.000 0.437 182 V N -0.464 119.476 119.914 0.043 0.000 2.307 182 V HA -0.273 3.848 4.120 0.000 0.000 0.245 182 V C 2.411 178.524 176.094 0.031 0.000 1.045 182 V CA 1.711 64.034 62.300 0.040 0.000 1.024 182 V CB -0.578 31.274 31.823 0.047 0.000 0.651 182 V HN 0.371 nan 8.190 nan 0.000 0.449 183 K N 0.493 120.910 120.400 0.029 0.000 2.209 183 K HA -0.070 4.250 4.320 0.000 0.000 0.204 183 K C 2.034 178.645 176.600 0.020 0.000 1.048 183 K CA 1.218 57.519 56.287 0.023 0.000 0.940 183 K CB -0.297 32.217 32.500 0.022 0.000 0.729 183 K HN 0.471 nan 8.250 nan 0.000 0.451 184 A N -0.032 122.801 122.820 0.021 0.000 2.209 184 A HA 0.105 4.425 4.320 0.000 0.000 0.212 184 A C 1.349 178.941 177.584 0.013 0.000 1.158 184 A CA 1.039 53.086 52.037 0.017 0.000 0.742 184 A CB -0.477 18.535 19.000 0.019 0.000 0.790 184 A HN 0.502 nan 8.150 nan 0.000 0.472 185 G N -1.312 107.497 108.800 0.014 0.000 2.132 185 G HA2 -0.206 3.754 3.960 0.000 0.000 0.234 185 G HA3 -0.206 3.754 3.960 0.000 0.000 0.234 185 G C 0.026 174.926 174.900 0.000 0.000 0.989 185 G CA 0.219 45.324 45.100 0.008 0.000 0.676 185 G HN 0.469 nan 8.290 nan 0.000 0.522 186 I N 0.832 121.405 120.570 0.005 0.000 2.385 186 I HA 0.386 4.556 4.170 0.000 0.000 0.294 186 I C 0.908 177.023 176.117 -0.004 0.000 0.988 186 I CA -1.131 60.167 61.300 -0.004 0.000 1.265 186 I CB 1.779 39.785 38.000 0.010 0.000 1.388 186 I HN -0.128 nan 8.210 nan 0.000 0.480 187 V N 7.219 127.110 119.914 -0.038 0.000 2.508 187 V HA 0.082 4.202 4.120 0.000 0.000 0.281 187 V C 0.195 176.280 176.094 -0.014 0.000 1.041 187 V CA -0.291 61.986 62.300 -0.038 0.000 1.016 187 V CB 1.207 32.954 31.823 -0.126 0.000 0.984 187 V HN 0.371 nan 8.190 nan 0.000 0.478 188 V N 4.961 124.905 119.914 0.050 0.000 2.370 188 V HA 0.426 4.546 4.120 0.000 0.000 0.279 188 V C 0.251 176.432 176.094 0.145 0.000 1.029 188 V CA -0.074 62.278 62.300 0.087 0.000 0.870 188 V CB 1.576 33.461 31.823 0.103 0.000 0.984 188 V HN 0.868 nan 8.190 nan 0.000 0.451 189 S N 5.094 120.882 115.700 0.146 0.000 2.482 189 S HA 0.650 5.120 4.470 0.000 0.000 0.303 189 S C -0.600 174.129 174.600 0.214 0.000 1.091 189 S CA -0.614 57.725 58.200 0.231 0.000 1.057 189 S CB 1.237 64.571 63.200 0.224 0.000 1.031 189 S HN 0.688 nan 8.310 nan 0.000 0.485 190 I N 4.461 125.171 120.570 0.234 0.000 2.441 190 I HA 0.683 4.853 4.170 0.000 0.000 0.287 190 I C 0.388 176.593 176.117 0.148 0.000 1.049 190 I CA 0.517 61.923 61.300 0.177 0.000 1.381 190 I CB 0.423 38.528 38.000 0.176 0.000 1.409 190 I HN 0.803 nan 8.210 nan 0.000 0.523 191 G N 4.425 113.301 108.800 0.126 0.000 2.506 191 G HA2 0.222 4.183 3.960 0.000 0.000 0.292 191 G HA3 0.222 4.183 3.960 0.000 0.000 0.292 191 G C -0.843 174.141 174.900 0.139 0.000 1.425 191 G CA -0.714 44.449 45.100 0.104 0.000 0.788 191 G HN 0.708 nan 8.290 nan 0.000 0.490 192 H N -1.145 117.985 119.070 0.100 0.000 2.557 192 H HA -0.159 4.398 4.556 0.000 0.000 0.319 192 H C 0.381 175.722 175.328 0.021 0.000 1.102 192 H CA 1.792 57.865 56.048 0.041 0.000 1.126 192 H CB -1.143 28.568 29.762 -0.085 0.000 1.498 192 H HN 0.718 nan 8.280 nan 0.000 0.411 193 T N -0.761 113.840 114.554 0.079 0.000 2.907 193 T HA 0.382 4.732 4.350 0.000 0.000 0.292 193 T C 0.691 175.412 174.700 0.036 0.000 1.043 193 T CA -0.741 61.392 62.100 0.056 0.000 1.003 193 T CB 1.658 70.550 68.868 0.040 0.000 1.084 193 T HN 0.318 nan 8.240 nan 0.000 0.483 194 N N 1.727 120.444 118.700 0.029 0.000 2.328 194 N HA 0.496 5.236 4.740 0.000 0.000 0.247 194 N C 0.041 175.555 175.510 0.007 0.000 1.165 194 N CA -0.280 52.782 53.050 0.020 0.000 0.873 194 N CB 0.352 38.853 38.487 0.023 0.000 1.125 194 N HN 0.791 nan 8.380 nan 0.000 0.513 195 A N -0.199 122.618 122.820 -0.005 0.000 2.386 195 A HA 0.389 4.709 4.320 0.000 0.000 0.248 195 A C 0.934 178.506 177.584 -0.019 0.000 1.082 195 A CA -0.300 51.721 52.037 -0.028 0.000 0.789 195 A CB -0.024 18.936 19.000 -0.066 0.000 1.025 195 A HN 0.411 nan 8.150 nan 0.000 0.490 196 T N -1.048 113.494 114.554 -0.019 0.000 2.770 196 T HA 0.235 4.585 4.350 0.000 0.000 0.281 196 T C 0.962 175.675 174.700 0.022 0.000 0.981 196 T CA 0.576 62.687 62.100 0.018 0.000 0.955 196 T CB 0.092 68.977 68.868 0.028 0.000 1.060 196 T HN 0.646 nan 8.240 nan 0.000 0.531 197 Y N 0.762 121.032 120.300 -0.050 0.000 2.097 197 Y HA -0.146 4.403 4.550 -0.000 0.000 0.282 197 Y C 2.814 178.668 175.900 -0.076 0.000 1.152 197 Y CA 2.284 60.352 58.100 -0.054 0.000 1.136 197 Y CB -0.920 37.527 38.460 -0.021 0.000 0.975 197 Y HN 0.664 nan 8.280 nan 0.000 0.498 198 S N 0.382 116.048 115.700 -0.058 0.000 2.368 198 S HA -0.290 4.180 4.470 0.000 0.000 0.226 198 S C 1.751 176.220 174.600 -0.219 0.000 1.044 198 S CA 1.987 60.099 58.200 -0.147 0.000 1.062 198 S CB -0.422 62.764 63.200 -0.023 0.000 0.931 198 S HN 0.641 nan 8.310 nan 0.000 0.440 199 E N 1.070 121.170 120.200 -0.167 0.000 2.106 199 E HA -0.057 4.293 4.350 0.000 0.000 0.192 199 E C 2.342 178.756 176.600 -0.312 0.000 0.984 199 E CA 0.949 57.239 56.400 -0.184 0.000 0.806 199 E CB -0.256 29.375 29.700 -0.115 0.000 0.750 199 E HN 0.519 nan 8.360 nan 0.000 0.458 200 A N 1.678 124.261 122.820 -0.394 0.000 1.898 200 A HA -0.169 4.151 4.320 0.000 0.000 0.216 200 A C 2.087 178.967 177.584 -1.173 0.000 1.181 200 A CA 1.137 52.758 52.037 -0.693 0.000 0.620 200 A CB -0.328 18.362 19.000 -0.517 0.000 0.819 200 A HN 0.051 nan 8.150 nan 0.000 0.442 201 R N -0.138 119.885 120.500 -0.796 0.000 2.091 201 R HA -0.136 4.204 4.340 0.000 0.000 0.238 201 R C 2.189 178.279 176.300 -0.349 0.000 1.136 201 R CA 1.652 57.426 56.100 -0.543 0.000 0.959 201 R CB -0.356 29.659 30.300 -0.477 0.000 0.856 201 R HN 0.529 nan 8.270 nan 0.000 0.437 202 K N 0.466 120.685 120.400 -0.303 0.000 2.032 202 K HA -0.137 4.183 4.320 0.000 0.000 0.209 202 K C 2.282 178.784 176.600 -0.164 0.000 1.048 202 K CA 1.900 58.080 56.287 -0.178 0.000 0.927 202 K CB -0.222 32.194 32.500 -0.140 0.000 0.712 202 K HN 0.183 nan 8.250 nan 0.000 0.441 203 S N 0.455 115.995 115.700 -0.268 0.000 2.447 203 S HA -0.114 4.356 4.470 0.000 0.000 0.233 203 S C 1.813 176.405 174.600 -0.013 0.000 1.006 203 S CA 0.750 58.849 58.200 -0.169 0.000 0.957 203 S CB -0.377 62.704 63.200 -0.199 0.000 0.773 203 S HN 0.112 nan 8.310 nan 0.000 0.507 204 F N 2.313 122.242 119.950 -0.035 0.000 2.206 204 F HA 0.194 4.720 4.527 -0.001 0.000 0.298 204 F C 2.667 178.456 175.800 -0.018 0.000 1.090 204 F CA 0.278 58.263 58.000 -0.024 0.000 1.323 204 F CB -0.988 37.984 39.000 -0.047 0.000 1.028 204 F HN 0.271 nan 8.300 nan 0.000 0.492 205 E N -0.038 120.247 120.200 0.141 0.000 2.110 205 E HA -0.130 4.220 4.350 0.000 0.000 0.193 205 E C 2.135 178.768 176.600 0.055 0.000 0.988 205 E CA 1.428 57.870 56.400 0.071 0.000 0.804 205 E CB -0.418 29.294 29.700 0.021 0.000 0.745 205 E HN 0.296 nan 8.360 nan 0.000 0.458 206 S N -0.813 114.915 115.700 0.047 0.000 2.515 206 S HA 0.064 4.534 4.470 0.000 0.000 0.231 206 S C 1.483 176.122 174.600 0.066 0.000 0.987 206 S CA 0.778 59.003 58.200 0.041 0.000 0.936 206 S CB 0.516 63.729 63.200 0.022 0.000 0.766 206 S HN 0.513 nan 8.310 nan 0.000 0.528 207 G N 0.804 109.665 108.800 0.102 0.000 2.227 207 G HA2 -0.140 3.820 3.960 0.000 0.000 0.168 207 G HA3 -0.140 3.820 3.960 0.000 0.000 0.168 207 G C 0.065 175.048 174.900 0.138 0.000 1.006 207 G CA -0.683 44.479 45.100 0.104 0.000 0.684 207 G HN 0.426 nan 8.290 nan 0.000 0.489 208 I N 2.740 123.429 120.570 0.197 0.000 2.741 208 I HA 0.187 4.357 4.170 0.000 0.000 0.288 208 I C 1.595 177.845 176.117 0.222 0.000 1.192 208 I CA 1.636 63.090 61.300 0.257 0.000 1.426 208 I CB 0.834 39.051 38.000 0.362 0.000 1.367 208 I HN 0.291 nan 8.210 nan 0.000 0.563 209 T N 2.594 117.259 114.554 0.184 0.000 3.231 209 T HA 0.341 4.691 4.350 0.000 0.000 0.292 209 T C -0.276 174.572 174.700 0.248 0.000 1.001 209 T CA -0.331 61.853 62.100 0.140 0.000 0.920 209 T CB -0.059 68.920 68.868 0.185 0.000 1.140 209 T HN 0.352 nan 8.240 nan 0.000 0.525 210 F N 0.884 120.871 119.950 0.061 0.000 2.654 210 F HA 0.667 5.195 4.527 0.001 0.000 0.308 210 F C -1.719 174.126 175.800 0.075 0.000 1.108 210 F CA -0.962 57.082 58.000 0.074 0.000 0.957 210 F CB 1.662 40.682 39.000 0.034 0.000 1.309 210 F HN 0.169 nan 8.300 nan 0.000 0.446 211 A N 2.672 125.479 122.820 -0.022 0.000 2.335 211 A HA 0.635 4.955 4.320 0.000 0.000 0.304 211 A C -0.942 176.728 177.584 0.143 0.000 1.118 211 A CA -0.551 51.533 52.037 0.079 0.000 0.757 211 A CB 1.191 20.169 19.000 -0.037 0.000 1.188 211 A HN 0.615 nan 8.150 nan 0.000 0.460 212 T N 3.028 117.698 114.554 0.192 0.000 2.832 212 T HA 0.431 4.781 4.350 0.000 0.000 0.296 212 T C 0.040 174.691 174.700 -0.081 0.000 0.968 212 T CA 0.668 62.816 62.100 0.081 0.000 1.107 212 T CB -0.165 68.711 68.868 0.013 0.000 0.916 212 T HN 1.241 nan 8.240 nan 0.000 0.517 213 H N 0.521 119.705 119.070 0.191 0.000 2.097 213 H HA -0.180 4.376 4.556 -0.000 0.000 0.304 213 H C -0.188 175.189 175.328 0.081 0.000 0.833 213 H CA -0.367 55.757 56.048 0.127 0.000 1.006 213 H CB -2.161 27.672 29.762 0.119 0.000 1.562 213 H HN 0.427 nan 8.280 nan 0.000 0.290 214 L N 2.538 123.866 121.223 0.176 0.000 2.653 214 L HA 0.078 4.418 4.340 0.000 0.000 0.288 214 L C 0.606 177.563 176.870 0.146 0.000 1.243 214 L CA 1.328 56.184 54.840 0.026 0.000 0.906 214 L CB -0.532 41.486 42.059 -0.067 0.000 1.154 214 L HN 0.780 nan 8.230 nan 0.000 0.498 215 F N 0.519 120.497 119.950 0.048 0.000 2.466 215 F HA -0.304 4.223 4.527 -0.000 0.000 0.630 215 F C 0.773 176.582 175.800 0.015 0.000 0.498 215 F CA 1.235 59.252 58.000 0.027 0.000 1.125 215 F CB -1.518 37.506 39.000 0.040 0.000 1.909 215 F HN 0.669 nan 8.300 nan 0.000 0.260 216 N N 0.837 119.646 118.700 0.182 0.000 2.499 216 N HA 0.564 5.304 4.740 0.000 0.000 0.281 216 N C 0.539 176.011 175.510 -0.063 0.000 1.098 216 N CA 0.207 53.258 53.050 0.001 0.000 0.979 216 N CB 1.144 39.516 38.487 -0.192 0.000 1.121 216 N HN 0.522 nan 8.380 nan 0.000 0.466 217 A N 1.591 124.369 122.820 -0.070 0.000 2.610 217 A HA -0.225 4.095 4.320 0.000 0.000 0.299 217 A C -0.161 177.392 177.584 -0.051 0.000 1.487 217 A CA 1.004 52.983 52.037 -0.097 0.000 0.743 217 A CB -1.665 17.117 19.000 -0.363 0.000 1.070 217 A HN 0.755 nan 8.150 nan 0.000 0.439 218 M N -0.303 119.300 119.600 0.006 0.000 2.414 218 M HA 0.432 4.912 4.480 0.000 0.000 0.287 218 M C -0.163 176.148 176.300 0.019 0.000 1.181 218 M CA 0.045 55.352 55.300 0.012 0.000 0.933 218 M CB 2.027 34.632 32.600 0.009 0.000 1.732 218 M HN 0.809 nan 8.290 nan 0.000 0.486 219 T N 5.139 119.699 114.554 0.011 0.000 2.834 219 T HA 0.457 4.807 4.350 0.000 0.000 0.298 219 T C -2.447 172.261 174.700 0.013 0.000 0.966 219 T CA -0.857 61.253 62.100 0.017 0.000 1.141 219 T CB 0.496 69.373 68.868 0.016 0.000 0.905 219 T HN 0.458 nan 8.240 nan 0.000 0.535 220 P HA 0.287 nan 4.420 nan 0.000 0.281 220 P C -0.621 176.705 177.300 0.045 0.000 1.281 220 P CA -0.969 62.167 63.100 0.060 0.000 0.811 220 P CB 0.731 32.495 31.700 0.108 0.000 1.154 221 M N 1.958 121.596 119.600 0.063 0.000 2.193 221 M HA 0.240 4.720 4.480 0.000 0.000 0.342 221 M C -0.405 175.931 176.300 0.061 0.000 1.413 221 M CA -0.395 54.937 55.300 0.054 0.000 1.191 221 M CB -0.320 32.327 32.600 0.079 0.000 1.633 221 M HN 0.174 nan 8.290 nan 0.000 0.458 222 V N 2.875 122.810 119.914 0.036 0.000 3.019 222 V HA 0.796 4.916 4.120 0.000 0.000 0.317 222 V C 0.989 177.089 176.094 0.010 0.000 1.094 222 V CA -0.057 62.260 62.300 0.028 0.000 1.000 222 V CB 1.066 32.905 31.823 0.025 0.000 1.060 222 V HN 0.871 nan 8.190 nan 0.000 0.443 223 G N 1.366 110.171 108.800 0.008 0.000 2.599 223 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 223 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 223 G C 1.348 176.238 174.900 -0.018 0.000 1.193 223 G CA 1.396 46.494 45.100 -0.003 0.000 0.778 223 G HN 0.805 nan 8.290 nan 0.000 0.589 224 R N -0.214 120.278 120.500 -0.013 0.000 2.334 224 R HA 0.232 4.572 4.340 0.000 0.000 0.216 224 R C -0.158 176.129 176.300 -0.021 0.000 0.905 224 R CA 0.183 56.272 56.100 -0.018 0.000 1.064 224 R CB 0.492 30.787 30.300 -0.007 0.000 1.046 224 R HN 0.275 nan 8.270 nan 0.000 0.508 225 E N -0.350 119.839 120.200 -0.018 0.000 2.642 225 E HA 0.200 4.550 4.350 0.000 0.000 0.284 225 E C -2.377 174.218 176.600 -0.009 0.000 1.039 225 E CA -2.283 54.113 56.400 -0.007 0.000 0.777 225 E CB 1.231 30.939 29.700 0.015 0.000 1.473 225 E HN -0.190 nan 8.360 nan 0.000 0.388 226 P HA 0.037 nan 4.420 nan 0.000 0.221 226 P C 0.606 177.926 177.300 0.033 0.000 1.145 226 P CA 1.426 64.490 63.100 -0.060 0.000 0.795 226 P CB 0.142 31.676 31.700 -0.277 0.000 0.775 227 G N -1.197 107.651 108.800 0.081 0.000 2.645 227 G HA2 -0.301 3.659 3.960 0.000 0.000 0.246 227 G HA3 -0.301 3.659 3.960 0.000 0.000 0.246 227 G C 0.897 175.844 174.900 0.077 0.000 1.322 227 G CA -0.132 45.009 45.100 0.068 0.000 0.898 227 G HN 0.078 nan 8.290 nan 0.000 0.573 228 V N 0.086 120.005 119.914 0.008 0.000 2.407 228 V HA -0.123 3.997 4.120 0.000 0.000 0.245 228 V C 3.068 179.115 176.094 -0.079 0.000 1.041 228 V CA 2.150 64.441 62.300 -0.016 0.000 1.040 228 V CB -0.417 31.390 31.823 -0.027 0.000 0.671 228 V HN 0.699 nan 8.190 nan 0.000 0.455 229 V N 1.056 120.851 119.914 -0.198 0.000 2.282 229 V HA -0.259 3.861 4.120 0.000 0.000 0.249 229 V C 2.606 178.423 176.094 -0.462 0.000 1.057 229 V CA 2.429 64.441 62.300 -0.481 0.000 1.032 229 V CB -1.431 30.056 31.823 -0.561 0.000 0.645 229 V HN 0.617 nan 8.190 nan 0.000 0.447 230 G N -0.745 107.966 108.800 -0.149 0.000 2.404 230 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 230 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 230 G C 1.803 176.825 174.900 0.202 0.000 1.174 230 G CA 0.993 46.105 45.100 0.019 0.000 0.780 230 G HN 0.621 nan 8.290 nan 0.000 0.537 231 A N 0.928 123.953 122.820 0.342 0.000 1.927 231 A HA -0.102 4.218 4.320 0.000 0.000 0.220 231 A C 2.396 180.164 177.584 0.306 0.000 1.185 231 A CA 1.669 53.932 52.037 0.376 0.000 0.639 231 A CB -0.428 18.668 19.000 0.161 0.000 0.820 231 A HN 0.410 nan 8.150 nan 0.000 0.451 232 I N -2.194 118.448 120.570 0.119 0.000 2.315 232 I HA -0.238 3.932 4.170 0.000 0.000 0.248 232 I C 2.250 178.386 176.117 0.033 0.000 1.117 232 I CA 1.132 62.416 61.300 -0.026 0.000 1.404 232 I CB -0.409 37.497 38.000 -0.158 0.000 1.071 232 I HN 0.434 nan 8.210 nan 0.000 0.419 233 Y N -0.061 120.235 120.300 -0.007 0.000 2.421 233 Y HA -0.239 4.310 4.550 -0.000 0.000 0.292 233 Y C 1.913 177.812 175.900 -0.001 0.000 1.136 233 Y CA 0.322 58.409 58.100 -0.022 0.000 1.255 233 Y CB -0.013 38.442 38.460 -0.008 0.000 0.991 233 Y HN 0.173 nan 8.280 nan 0.000 0.552 234 D N -0.801 119.726 120.400 0.213 0.000 2.369 234 D HA 0.035 4.675 4.640 0.000 0.000 0.211 234 D C -0.404 175.958 176.300 0.103 0.000 1.077 234 D CA 0.399 54.505 54.000 0.177 0.000 0.842 234 D CB 0.334 41.314 40.800 0.300 0.000 0.947 234 D HN -0.087 nan 8.370 nan 0.000 0.509 235 T N 1.353 115.924 114.554 0.028 0.000 2.977 235 T HA 0.247 4.597 4.350 0.000 0.000 0.346 235 T C -2.030 172.565 174.700 -0.176 0.000 1.140 235 T CA -1.335 60.715 62.100 -0.084 0.000 1.040 235 T CB 2.019 70.783 68.868 -0.174 0.000 1.046 235 T HN -0.109 nan 8.240 nan 0.000 0.494 236 P HA -0.070 nan 4.420 nan 0.000 0.219 236 P C 0.973 178.128 177.300 -0.241 0.000 1.146 236 P CA 0.937 63.936 63.100 -0.169 0.000 0.808 236 P CB 0.279 31.908 31.700 -0.119 0.000 0.779 237 E N -1.229 118.831 120.200 -0.233 0.000 2.427 237 E HA 0.017 4.367 4.350 0.000 0.000 0.196 237 E C 0.262 176.669 176.600 -0.321 0.000 1.028 237 E CA 0.264 56.523 56.400 -0.235 0.000 0.864 237 E CB -0.227 29.388 29.700 -0.141 0.000 0.813 237 E HN 0.061 nan 8.360 nan 0.000 0.514 238 V N 2.032 121.698 119.914 -0.413 0.000 2.383 238 V HA 0.137 4.257 4.120 0.000 0.000 0.275 238 V C -0.413 175.431 176.094 -0.416 0.000 1.036 238 V CA -0.660 61.380 62.300 -0.434 0.000 0.889 238 V CB 0.060 31.438 31.823 -0.741 0.000 0.985 238 V HN 0.088 nan 8.190 nan 0.000 0.459 239 Y N 2.720 122.831 120.300 -0.315 0.000 2.379 239 Y HA 0.527 5.078 4.550 0.002 0.000 0.337 239 Y C 0.654 176.104 175.900 -0.750 0.000 1.238 239 Y CA 0.225 58.050 58.100 -0.459 0.000 1.405 239 Y CB 0.986 39.198 38.460 -0.414 0.000 1.310 239 Y HN 0.688 nan 8.280 nan 0.000 0.569 240 A N 1.342 123.869 122.820 -0.488 0.000 2.408 240 A HA 0.657 4.977 4.320 0.000 0.000 0.295 240 A C -0.257 177.148 177.584 -0.299 0.000 1.040 240 A CA -0.277 51.491 52.037 -0.450 0.000 0.707 240 A CB 0.570 19.447 19.000 -0.205 0.000 1.235 240 A HN 0.872 nan 8.150 nan 0.000 0.418 241 G N 0.573 109.241 108.800 -0.222 0.000 2.395 241 G HA2 0.574 4.534 3.960 0.000 0.000 0.283 241 G HA3 0.574 4.534 3.960 0.000 0.000 0.283 241 G C -0.667 174.316 174.900 0.137 0.000 1.178 241 G CA -0.349 44.818 45.100 0.111 0.000 0.837 241 G HN 0.992 nan 8.290 nan 0.000 0.518 242 I N 1.057 121.721 120.570 0.158 0.000 2.692 242 I HA 0.449 4.619 4.170 0.000 0.000 0.293 242 I C -1.007 175.194 176.117 0.139 0.000 1.200 242 I CA -1.160 60.241 61.300 0.168 0.000 1.036 242 I CB 2.170 40.276 38.000 0.176 0.000 1.258 242 I HN 0.339 nan 8.210 nan 0.000 0.421 243 I N 7.378 128.023 120.570 0.124 0.000 2.297 243 I HA 0.408 4.578 4.170 0.000 0.000 0.291 243 I C 0.394 176.554 176.117 0.072 0.000 1.033 243 I CA -0.150 61.183 61.300 0.056 0.000 1.253 243 I CB 1.603 39.550 38.000 -0.087 0.000 1.396 243 I HN 0.646 nan 8.210 nan 0.000 0.476 244 A N 4.833 127.695 122.820 0.071 0.000 3.173 244 A HA 0.299 4.619 4.320 0.000 0.000 0.304 244 A C 0.367 178.008 177.584 0.095 0.000 1.318 244 A CA -0.529 51.569 52.037 0.103 0.000 1.069 244 A CB -0.546 18.538 19.000 0.140 0.000 1.147 244 A HN 0.766 nan 8.150 nan 0.000 0.547 245 D N -1.036 119.373 120.400 0.016 0.000 2.407 245 D HA 0.262 4.902 4.640 0.000 0.000 0.208 245 D C 1.186 177.241 176.300 -0.408 0.000 1.083 245 D CA 0.763 54.750 54.000 -0.023 0.000 0.844 245 D CB 0.062 40.980 40.800 0.197 0.000 0.967 245 D HN 0.835 nan 8.370 nan 0.000 0.506 246 G N -0.044 108.362 108.800 -0.656 0.000 2.234 246 G HA2 -0.331 3.629 3.960 0.000 0.000 0.235 246 G HA3 -0.331 3.629 3.960 0.000 0.000 0.235 246 G C 0.668 175.071 174.900 -0.830 0.000 0.997 246 G CA 0.312 44.749 45.100 -1.106 0.000 0.623 246 G HN 0.320 nan 8.290 nan 0.000 0.514 247 F N -0.442 119.410 119.950 -0.163 0.000 2.500 247 F HA 0.351 4.878 4.527 0.000 0.000 0.285 247 F C 2.293 177.996 175.800 -0.161 0.000 1.088 247 F CA 1.220 59.135 58.000 -0.142 0.000 1.432 247 F CB -0.458 38.480 39.000 -0.103 0.000 1.131 247 F HN 0.182 nan 8.300 nan 0.000 0.582 248 H N -0.651 118.457 119.070 0.063 0.000 2.436 248 H HA 0.233 4.789 4.556 -0.000 0.000 0.294 248 H C -0.382 174.927 175.328 -0.031 0.000 1.048 248 H CA 0.898 56.969 56.048 0.038 0.000 1.353 248 H CB 0.237 30.038 29.762 0.065 0.000 1.414 248 H HN -0.116 nan 8.280 nan 0.000 0.536 249 V N 0.842 120.757 119.914 0.002 0.000 2.711 249 V HA 0.032 4.152 4.120 0.000 0.000 0.304 249 V C -0.590 175.361 176.094 -0.238 0.000 1.097 249 V CA -1.351 60.889 62.300 -0.101 0.000 0.906 249 V CB 2.331 34.162 31.823 0.013 0.000 1.015 249 V HN 0.239 nan 8.190 nan 0.000 0.427 250 D N 2.525 122.774 120.400 -0.251 0.000 2.533 250 D HA -0.053 4.587 4.640 0.000 0.000 0.236 250 D C 0.519 176.731 176.300 -0.147 0.000 1.137 250 D CA 0.472 54.330 54.000 -0.238 0.000 0.867 250 D CB 0.762 41.459 40.800 -0.171 0.000 1.170 250 D HN 0.533 nan 8.370 nan 0.000 0.474 251 Y N 2.617 122.874 120.300 -0.072 0.000 2.193 251 Y HA -0.240 4.310 4.550 -0.000 0.000 0.285 251 Y C 2.421 178.313 175.900 -0.013 0.000 1.166 251 Y CA 1.275 59.354 58.100 -0.035 0.000 1.181 251 Y CB -0.773 37.665 38.460 -0.037 0.000 0.976 251 Y HN 0.588 nan 8.280 nan 0.000 0.520 252 A N 0.222 123.124 122.820 0.137 0.000 1.940 252 A HA -0.219 4.101 4.320 0.000 0.000 0.219 252 A C 2.118 179.744 177.584 0.069 0.000 1.176 252 A CA 1.884 53.969 52.037 0.080 0.000 0.631 252 A CB -0.633 18.392 19.000 0.042 0.000 0.814 252 A HN 0.426 nan 8.150 nan 0.000 0.446 253 N N 0.039 118.751 118.700 0.020 0.000 2.309 253 N HA -0.047 4.693 4.740 0.000 0.000 0.182 253 N C 1.553 177.183 175.510 0.201 0.000 1.018 253 N CA 1.231 54.305 53.050 0.040 0.000 0.876 253 N CB -0.364 37.956 38.487 -0.279 0.000 0.972 253 N HN 0.616 nan 8.380 nan 0.000 0.434 254 I N 0.510 121.188 120.570 0.180 0.000 2.193 254 I HA -0.188 3.982 4.170 0.000 0.000 0.240 254 I C 2.548 178.784 176.117 0.199 0.000 1.084 254 I CA 0.644 62.077 61.300 0.222 0.000 1.365 254 I CB -0.254 37.873 38.000 0.213 0.000 1.064 254 I HN 0.058 nan 8.210 nan 0.000 0.410 255 R N 1.627 122.221 120.500 0.156 0.000 2.112 255 R HA -0.229 4.111 4.340 0.000 0.000 0.242 255 R C 2.321 178.700 176.300 0.131 0.000 1.137 255 R CA 2.089 58.269 56.100 0.133 0.000 0.944 255 R CB -0.403 29.951 30.300 0.091 0.000 0.857 255 R HN 0.279 nan 8.270 nan 0.000 0.435 256 I N 0.532 121.165 120.570 0.106 0.000 2.226 256 I HA -0.269 3.901 4.170 0.000 0.000 0.245 256 I C 2.626 178.751 176.117 0.013 0.000 1.100 256 I CA 1.347 62.676 61.300 0.050 0.000 1.374 256 I CB -0.434 37.605 38.000 0.064 0.000 1.057 256 I HN 0.366 nan 8.210 nan 0.000 0.413 257 A N -0.020 122.888 122.820 0.147 0.000 1.883 257 A HA -0.309 4.011 4.320 0.000 0.000 0.217 257 A C 2.370 180.011 177.584 0.095 0.000 1.186 257 A CA 2.009 54.146 52.037 0.167 0.000 0.624 257 A CB -1.161 18.042 19.000 0.338 0.000 0.822 257 A HN 0.567 nan 8.150 nan 0.000 0.444 258 H N -0.272 118.828 119.070 0.051 0.000 2.357 258 H HA -0.035 4.521 4.556 0.001 0.000 0.301 258 H C 1.885 177.208 175.328 -0.008 0.000 1.082 258 H CA 1.790 57.859 56.048 0.035 0.000 1.342 258 H CB -0.018 29.778 29.762 0.057 0.000 1.389 258 H HN 0.466 nan 8.280 nan 0.000 0.511 259 K N 0.078 120.412 120.400 -0.111 0.000 2.211 259 K HA -0.054 4.266 4.320 0.000 0.000 0.203 259 K C 2.232 178.708 176.600 -0.208 0.000 1.050 259 K CA 1.036 57.215 56.287 -0.180 0.000 0.945 259 K CB 0.223 32.677 32.500 -0.077 0.000 0.732 259 K HN 0.335 nan 8.250 nan 0.000 0.451 260 I N 0.466 120.903 120.570 -0.223 0.000 2.400 260 I HA -0.187 3.983 4.170 0.000 0.000 0.248 260 I C 2.008 178.005 176.117 -0.199 0.000 1.109 260 I CA 0.985 62.135 61.300 -0.251 0.000 1.425 260 I CB 0.099 37.825 38.000 -0.458 0.000 1.094 260 I HN -0.017 nan 8.210 nan 0.000 0.425 261 K N 0.584 120.878 120.400 -0.176 0.000 2.334 261 K HA 0.212 4.532 4.320 0.000 0.000 0.195 261 K C 1.335 177.805 176.600 -0.216 0.000 1.045 261 K CA 0.787 56.983 56.287 -0.152 0.000 1.004 261 K CB 0.440 32.905 32.500 -0.059 0.000 0.837 261 K HN 0.370 nan 8.250 nan 0.000 0.510 262 G N 3.115 111.735 108.800 -0.300 0.000 2.660 262 G HA2 -0.434 3.526 3.960 0.000 0.000 0.321 262 G HA3 -0.434 3.526 3.960 0.000 0.000 0.321 262 G C 0.793 175.573 174.900 -0.200 0.000 1.246 262 G CA 1.016 45.913 45.100 -0.338 0.000 1.000 262 G HN 0.488 nan 8.290 nan 0.000 0.550 263 E N 0.411 120.390 120.200 -0.368 0.000 2.463 263 E HA 0.032 4.382 4.350 0.000 0.000 0.201 263 E C 1.925 178.023 176.600 -0.837 0.000 1.045 263 E CA 1.364 57.153 56.400 -1.017 0.000 0.872 263 E CB -0.037 29.164 29.700 -0.831 0.000 0.797 263 E HN 0.355 nan 8.360 nan 0.000 0.538 264 K N 0.275 120.393 120.400 -0.470 0.000 2.444 264 K HA 0.183 4.503 4.320 0.000 0.000 0.193 264 K C -0.267 176.257 176.600 -0.126 0.000 1.024 264 K CA -0.054 55.959 56.287 -0.457 0.000 1.077 264 K CB 0.250 32.430 32.500 -0.533 0.000 0.833 264 K HN 0.087 nan 8.250 nan 0.000 0.517 265 L N 0.800 122.030 121.223 0.011 0.000 2.264 265 L HA 0.325 4.665 4.340 0.000 0.000 0.289 265 L C -1.093 175.940 176.870 0.272 0.000 1.044 265 L CA -0.474 54.450 54.840 0.140 0.000 0.807 265 L CB 1.313 43.501 42.059 0.215 0.000 1.192 265 L HN -0.250 nan 8.230 nan 0.000 0.425 266 V N 6.339 126.382 119.914 0.215 0.000 2.487 266 V HA 0.409 4.529 4.120 0.000 0.000 0.298 266 V C -0.099 176.104 176.094 0.181 0.000 1.028 266 V CA -0.721 61.731 62.300 0.252 0.000 0.860 266 V CB 1.844 33.845 31.823 0.296 0.000 0.991 266 V HN 0.536 nan 8.190 nan 0.000 0.427 267 L N 5.974 127.276 121.223 0.131 0.000 2.290 267 L HA 0.614 4.955 4.340 0.000 0.000 0.284 267 L C -0.011 176.912 176.870 0.087 0.000 1.078 267 L CA -0.337 54.550 54.840 0.079 0.000 0.815 267 L CB 1.323 43.378 42.059 -0.007 0.000 1.162 267 L HN 0.610 nan 8.230 nan 0.000 0.435 268 V N -0.768 119.208 119.914 0.104 0.000 3.019 268 V HA 0.574 4.694 4.120 0.000 0.000 0.317 268 V C 0.684 176.818 176.094 0.066 0.000 1.094 268 V CA -0.042 62.322 62.300 0.106 0.000 1.000 268 V CB 1.547 33.468 31.823 0.163 0.000 1.060 268 V HN 0.817 nan 8.190 nan 0.000 0.443 269 T N -3.077 111.511 114.554 0.056 0.000 3.010 269 T HA 0.068 4.418 4.350 0.000 0.000 0.252 269 T C 0.967 175.691 174.700 0.039 0.000 1.047 269 T CA 1.179 63.297 62.100 0.031 0.000 1.140 269 T CB -0.460 68.413 68.868 0.009 0.000 0.885 269 T HN 1.299 nan 8.240 nan 0.000 0.464 270 D N 1.536 121.985 120.400 0.081 0.000 2.882 270 D HA -0.159 4.481 4.640 0.000 0.000 0.229 270 D C 0.273 176.624 176.300 0.086 0.000 1.167 270 D CA 0.602 54.673 54.000 0.119 0.000 0.759 270 D CB -1.466 39.426 40.800 0.154 0.000 1.088 270 D HN 0.938 nan 8.370 nan 0.000 0.425 271 A N -0.528 122.311 122.820 0.032 0.000 2.409 271 A HA 0.562 4.882 4.320 0.000 0.000 0.246 271 A C 1.056 178.601 177.584 -0.066 0.000 1.099 271 A CA 0.721 52.747 52.037 -0.018 0.000 0.789 271 A CB 0.448 19.408 19.000 -0.067 0.000 1.053 271 A HN 0.690 nan 8.150 nan 0.000 0.503 272 T N -3.568 110.887 114.554 -0.165 0.000 2.864 272 T HA 0.624 4.974 4.350 0.000 0.000 0.289 272 T C 1.180 175.560 174.700 -0.533 0.000 1.082 272 T CA 0.009 61.898 62.100 -0.352 0.000 1.009 272 T CB 1.010 69.627 68.868 -0.419 0.000 1.234 272 T HN 1.683 nan 8.240 nan 0.000 0.526 273 A N 1.254 123.595 122.820 -0.798 0.000 1.944 273 A HA -0.094 4.226 4.320 0.000 0.000 0.222 273 A C 0.041 177.229 177.584 -0.661 0.000 1.237 273 A CA 2.343 53.922 52.037 -0.764 0.000 0.668 273 A CB -2.242 16.188 19.000 -0.949 0.000 0.830 273 A HN 0.804 nan 8.150 nan 0.000 0.471 274 P HA 0.016 nan 4.420 nan 0.000 0.220 274 P C 0.665 177.620 177.300 -0.575 0.000 1.148 274 P CA 1.223 63.874 63.100 -0.749 0.000 0.803 274 P CB -0.531 30.475 31.700 -1.156 0.000 0.782 275 A N 0.764 123.340 122.820 -0.407 0.000 2.553 275 A HA 0.347 4.667 4.320 0.000 0.000 0.258 275 A C 1.463 178.927 177.584 -0.200 0.000 1.069 275 A CA 0.708 52.608 52.037 -0.229 0.000 0.767 275 A CB -1.574 17.324 19.000 -0.171 0.000 0.997 275 A HN 0.385 nan 8.150 nan 0.000 0.512 276 G N 0.885 109.607 108.800 -0.129 0.000 2.246 276 G HA2 0.224 4.184 3.960 0.000 0.000 0.273 276 G HA3 0.224 4.184 3.960 0.000 0.000 0.273 276 G C 0.289 175.115 174.900 -0.123 0.000 1.055 276 G CA 0.765 45.801 45.100 -0.105 0.000 0.851 276 G HN 2.414 nan 8.290 nan 0.000 0.500 277 A N -1.002 121.733 122.820 -0.141 0.000 2.593 277 A HA 0.848 5.168 4.320 0.000 0.000 0.290 277 A C -0.525 177.004 177.584 -0.091 0.000 1.126 277 A CA -0.601 51.352 52.037 -0.139 0.000 0.695 277 A CB 1.277 20.150 19.000 -0.212 0.000 1.290 277 A HN 0.276 nan 8.150 nan 0.000 0.414 278 E N 1.390 121.558 120.200 -0.054 0.000 2.186 278 E HA 0.494 4.844 4.350 0.000 0.000 0.255 278 E C -0.768 175.832 176.600 -0.000 0.000 0.881 278 E CA -0.212 56.199 56.400 0.019 0.000 0.752 278 E CB 1.379 31.102 29.700 0.039 0.000 1.176 278 E HN 0.718 nan 8.360 nan 0.000 0.421 279 M N 0.305 119.924 119.600 0.033 0.000 2.779 279 M HA 0.504 4.984 4.480 0.000 0.000 0.277 279 M C -0.745 175.632 176.300 0.129 0.000 1.284 279 M CA -0.657 54.641 55.300 -0.003 0.000 0.801 279 M CB 1.907 34.435 32.600 -0.120 0.000 1.712 279 M HN -0.019 nan 8.290 nan 0.000 0.453 280 D N -1.116 119.293 120.400 0.015 0.000 2.431 280 D HA 0.302 4.942 4.640 0.000 0.000 0.227 280 D C -0.823 175.649 176.300 0.288 0.000 1.030 280 D CA 1.371 55.454 54.000 0.138 0.000 0.897 280 D CB 0.636 41.473 40.800 0.062 0.000 1.058 280 D HN 0.628 nan 8.370 nan 0.000 0.500 281 Y N -2.104 118.289 120.300 0.155 0.000 2.891 281 Y HA 0.433 4.983 4.550 -0.000 0.000 0.361 281 Y C -1.725 174.258 175.900 0.139 0.000 1.255 281 Y CA -1.949 56.179 58.100 0.046 0.000 1.103 281 Y CB 0.416 38.704 38.460 -0.286 0.000 1.454 281 Y HN -0.175 nan 8.280 nan 0.000 0.449 282 F N -0.733 119.311 119.950 0.158 0.000 2.741 282 F HA 0.802 5.329 4.527 -0.000 0.000 0.313 282 F C -2.129 173.740 175.800 0.114 0.000 1.153 282 F CA -1.520 56.517 58.000 0.060 0.000 0.931 282 F CB 0.927 39.857 39.000 -0.116 0.000 1.335 282 F HN 0.340 nan 8.300 nan 0.000 0.460 283 I N 2.556 123.214 120.570 0.147 0.000 2.365 283 I HA 0.253 4.423 4.170 0.000 0.000 0.291 283 I C 0.194 176.415 176.117 0.173 0.000 1.004 283 I CA -0.189 61.144 61.300 0.056 0.000 1.311 283 I CB 0.809 38.863 38.000 0.090 0.000 1.401 283 I HN 0.732 nan 8.210 nan 0.000 0.491 284 F N 6.188 126.113 119.950 -0.042 0.000 2.138 284 F HA 0.176 4.703 4.527 -0.000 0.000 0.283 284 F C 1.186 177.028 175.800 0.069 0.000 1.100 284 F CA 1.046 59.092 58.000 0.076 0.000 1.189 284 F CB 0.387 39.368 39.000 -0.031 0.000 1.060 284 F HN 0.128 nan 8.300 nan 0.000 0.492 285 V N 0.193 120.297 119.914 0.316 0.000 2.719 285 V HA 0.568 4.688 4.120 0.000 0.000 0.330 285 V C 0.342 176.482 176.094 0.076 0.000 1.224 285 V CA 0.236 62.626 62.300 0.150 0.000 1.314 285 V CB 0.028 31.909 31.823 0.096 0.000 1.416 285 V HN 0.685 nan 8.190 nan 0.000 0.651 286 G N 2.396 111.238 108.800 0.070 0.000 3.131 286 G HA2 -0.171 3.790 3.960 0.000 0.000 0.198 286 G HA3 -0.171 3.790 3.960 0.000 0.000 0.198 286 G C 0.263 175.159 174.900 -0.007 0.000 1.435 286 G CA -0.187 44.925 45.100 0.021 0.000 1.016 286 G HN 0.741 nan 8.290 nan 0.000 0.499 287 K N 1.874 122.268 120.400 -0.010 0.000 2.350 287 K HA 0.599 4.919 4.320 0.000 0.000 0.279 287 K C 0.048 176.591 176.600 -0.096 0.000 1.027 287 K CA -0.210 56.048 56.287 -0.048 0.000 0.969 287 K CB 1.513 33.983 32.500 -0.050 0.000 0.954 287 K HN 0.435 nan 8.250 nan 0.000 0.474 288 K N 2.413 122.709 120.400 -0.174 0.000 2.249 288 K HA 0.195 4.515 4.320 0.000 0.000 0.280 288 K C -1.202 175.178 176.600 -0.366 0.000 1.033 288 K CA -0.700 55.393 56.287 -0.324 0.000 0.946 288 K CB 0.807 33.036 32.500 -0.451 0.000 1.005 288 K HN 0.506 nan 8.250 nan 0.000 0.469 289 V N 5.487 125.088 119.914 -0.522 0.000 2.483 289 V HA 0.237 4.357 4.120 0.000 0.000 0.297 289 V C -1.098 174.836 176.094 -0.266 0.000 1.027 289 V CA -0.903 61.151 62.300 -0.411 0.000 0.855 289 V CB 0.885 32.365 31.823 -0.572 0.000 0.995 289 V HN 0.664 nan 8.190 nan 0.000 0.424 290 Y N 3.698 124.013 120.300 0.024 0.000 2.304 290 Y HA 0.416 4.966 4.550 -0.000 0.000 0.327 290 Y C -0.239 175.790 175.900 0.215 0.000 1.209 290 Y CA 0.010 58.193 58.100 0.139 0.000 1.299 290 Y CB 0.726 39.223 38.460 0.062 0.000 1.249 290 Y HN 0.642 nan 8.280 nan 0.000 0.519 291 Y N 3.114 123.576 120.300 0.271 0.000 2.328 291 Y HA 0.648 5.198 4.550 -0.000 0.000 0.336 291 Y C -1.123 174.853 175.900 0.127 0.000 0.960 291 Y CA -1.655 56.548 58.100 0.172 0.000 1.134 291 Y CB 0.893 39.450 38.460 0.163 0.000 1.166 291 Y HN 0.594 nan 8.280 nan 0.000 0.464 292 R N 4.521 124.809 120.500 -0.354 0.000 2.531 292 R HA 0.254 4.594 4.340 0.000 0.000 0.293 292 R C -1.376 174.685 176.300 -0.397 0.000 1.124 292 R CA -0.533 55.377 56.100 -0.316 0.000 0.945 292 R CB 0.714 30.931 30.300 -0.138 0.000 1.195 292 R HN 0.798 nan 8.270 nan 0.000 0.433 293 D N 2.889 123.036 120.400 -0.421 0.000 2.737 293 D HA -0.188 4.452 4.640 0.000 0.000 0.238 293 D C 0.539 176.733 176.300 -0.178 0.000 1.157 293 D CA 1.803 55.658 54.000 -0.242 0.000 0.694 293 D CB -0.286 40.454 40.800 -0.101 0.000 1.021 293 D HN 1.062 nan 8.370 nan 0.000 0.420 294 G N 0.727 109.345 108.800 -0.304 0.000 2.175 294 G HA2 -0.356 3.604 3.960 0.000 0.000 0.265 294 G HA3 -0.356 3.604 3.960 0.000 0.000 0.265 294 G C 0.335 175.311 174.900 0.127 0.000 0.979 294 G CA 1.039 46.185 45.100 0.076 0.000 0.663 294 G HN 0.528 nan 8.290 nan 0.000 0.533 295 K N -0.144 120.158 120.400 -0.162 0.000 2.244 295 K HA 0.568 4.888 4.320 0.000 0.000 0.260 295 K C -0.299 176.279 176.600 -0.037 0.000 0.951 295 K CA -0.714 55.398 56.287 -0.291 0.000 0.826 295 K CB 1.045 33.172 32.500 -0.622 0.000 1.108 295 K HN 0.128 nan 8.250 nan 0.000 0.433 296 C N 4.359 123.687 119.300 0.047 0.000 2.307 296 C HA 0.580 5.040 4.460 0.000 0.000 0.340 296 C C -0.395 174.628 174.990 0.057 0.000 1.275 296 C CA -0.776 58.347 59.018 0.174 0.000 1.811 296 C CB -0.177 27.717 27.740 0.257 0.000 2.372 296 C HN 0.533 nan 8.230 nan 0.000 0.531 297 V N 1.306 121.280 119.914 0.100 0.000 2.808 297 V HA 0.571 4.691 4.120 0.000 0.000 0.308 297 V C -0.503 175.667 176.094 0.127 0.000 1.099 297 V CA -0.776 61.561 62.300 0.062 0.000 0.920 297 V CB 1.677 33.504 31.823 0.007 0.000 1.014 297 V HN 0.824 nan 8.190 nan 0.000 0.425 298 D N 2.204 122.653 120.400 0.083 0.000 2.384 298 D HA 0.052 4.692 4.640 0.000 0.000 0.244 298 D C 1.032 177.421 176.300 0.148 0.000 1.251 298 D CA 0.150 54.200 54.000 0.084 0.000 0.961 298 D CB 0.699 41.520 40.800 0.035 0.000 1.116 298 D HN 0.862 nan 8.370 nan 0.000 0.484 299 E N -0.822 119.462 120.200 0.141 0.000 2.472 299 E HA -0.163 4.187 4.350 0.000 0.000 0.200 299 E C 0.567 177.207 176.600 0.067 0.000 1.046 299 E CA 0.653 57.172 56.400 0.198 0.000 0.871 299 E CB -0.559 29.228 29.700 0.145 0.000 0.806 299 E HN 0.429 nan 8.360 nan 0.000 0.533 300 N N 0.119 118.840 118.700 0.034 0.000 2.254 300 N HA 0.078 4.818 4.740 0.000 0.000 0.190 300 N C 0.829 176.329 175.510 -0.017 0.000 1.107 300 N CA 0.426 53.476 53.050 -0.000 0.000 0.869 300 N CB 1.173 39.658 38.487 -0.004 0.000 0.983 300 N HN 0.393 nan 8.380 nan 0.000 0.487 301 G N 1.042 109.833 108.800 -0.014 0.000 2.194 301 G HA2 -0.237 3.723 3.960 0.000 0.000 0.236 301 G HA3 -0.237 3.723 3.960 0.000 0.000 0.236 301 G C 0.206 175.083 174.900 -0.037 0.000 0.987 301 G CA 0.026 45.103 45.100 -0.038 0.000 0.635 301 G HN 0.264 nan 8.290 nan 0.000 0.520 302 T N 2.049 116.589 114.554 -0.023 0.000 2.884 302 T HA 0.453 4.803 4.350 0.000 0.000 0.298 302 T C 0.580 175.260 174.700 -0.034 0.000 0.998 302 T CA -0.155 61.928 62.100 -0.029 0.000 1.124 302 T CB 1.767 70.625 68.868 -0.016 0.000 0.931 302 T HN 0.798 nan 8.240 nan 0.000 0.531 303 L N 3.616 124.798 121.223 -0.068 0.000 2.706 303 L HA 0.196 4.536 4.340 0.000 0.000 0.282 303 L C 1.183 178.043 176.870 -0.017 0.000 1.219 303 L CA 0.795 55.578 54.840 -0.096 0.000 0.935 303 L CB -0.058 41.894 42.059 -0.179 0.000 1.204 303 L HN 0.853 nan 8.230 nan 0.000 0.491 304 G N 2.838 111.667 108.800 0.049 0.000 3.159 304 G HA2 0.554 4.514 3.960 0.000 0.000 0.232 304 G HA3 0.554 4.514 3.960 0.000 0.000 0.232 304 G C 0.458 175.561 174.900 0.337 0.000 1.116 304 G CA 0.425 45.619 45.100 0.157 0.000 0.767 304 G HN 1.214 nan 8.290 nan 0.000 0.547 305 G N -0.961 108.038 108.800 0.332 0.000 2.359 305 G HA2 0.390 4.350 3.960 0.000 0.000 0.293 305 G HA3 0.390 4.350 3.960 0.000 0.000 0.293 305 G C -1.236 173.940 174.900 0.461 0.000 1.300 305 G CA 0.105 45.489 45.100 0.474 0.000 0.888 305 G HN 0.661 nan 8.290 nan 0.000 0.541 306 S N -1.197 114.729 115.700 0.378 0.000 2.549 306 S HA 0.755 5.225 4.470 0.000 0.000 0.297 306 S C 0.630 175.337 174.600 0.178 0.000 1.115 306 S CA 0.639 59.022 58.200 0.305 0.000 1.059 306 S CB 1.512 64.772 63.200 0.099 0.000 1.046 306 S HN 2.132 nan 8.310 nan 0.000 0.506 307 A N 3.732 126.667 122.820 0.191 0.000 2.616 307 A HA 0.421 4.741 4.320 0.000 0.000 0.294 307 A C -0.252 177.391 177.584 0.098 0.000 1.091 307 A CA -0.365 51.729 52.037 0.094 0.000 0.971 307 A CB -0.185 18.911 19.000 0.161 0.000 1.222 307 A HN 0.680 nan 8.150 nan 0.000 0.521 308 L N 2.016 123.300 121.223 0.102 0.000 2.397 308 L HA 0.493 4.833 4.340 0.000 0.000 0.271 308 L C 0.768 177.652 176.870 0.023 0.000 1.148 308 L CA 0.722 55.611 54.840 0.082 0.000 0.825 308 L CB 0.990 43.097 42.059 0.081 0.000 1.117 308 L HN 0.409 nan 8.230 nan 0.000 0.456 309 T N 1.503 116.065 114.554 0.014 0.000 2.944 309 T HA 0.289 4.639 4.350 0.000 0.000 0.284 309 T C 0.987 175.668 174.700 -0.031 0.000 1.010 309 T CA -0.797 61.297 62.100 -0.009 0.000 1.025 309 T CB 1.140 70.010 68.868 0.003 0.000 1.079 309 T HN 0.595 nan 8.240 nan 0.000 0.516 310 M N 0.655 120.242 119.600 -0.021 0.000 2.132 310 M HA 0.145 4.625 4.480 0.000 0.000 0.263 310 M C 1.905 178.026 176.300 -0.299 0.000 1.065 310 M CA 0.603 55.837 55.300 -0.110 0.000 1.122 310 M CB -1.402 31.232 32.600 0.058 0.000 1.365 310 M HN 0.807 nan 8.290 nan 0.000 0.411 311 I N 0.156 120.683 120.570 -0.071 0.000 2.286 311 I HA -0.242 3.928 4.170 0.000 0.000 0.248 311 I C 1.879 177.900 176.117 -0.159 0.000 1.115 311 I CA 1.717 62.966 61.300 -0.085 0.000 1.392 311 I CB -0.305 37.789 38.000 0.158 0.000 1.065 311 I HN 0.372 nan 8.210 nan 0.000 0.418 312 E N 0.357 120.495 120.200 -0.103 0.000 2.106 312 E HA -0.146 4.204 4.350 0.000 0.000 0.192 312 E C 2.292 178.797 176.600 -0.159 0.000 0.984 312 E CA 1.056 57.389 56.400 -0.111 0.000 0.806 312 E CB -0.347 29.338 29.700 -0.025 0.000 0.750 312 E HN 0.614 nan 8.360 nan 0.000 0.458 313 A N 0.896 123.625 122.820 -0.151 0.000 1.917 313 A HA -0.197 4.123 4.320 0.000 0.000 0.219 313 A C 2.474 179.920 177.584 -0.230 0.000 1.182 313 A CA 1.414 53.365 52.037 -0.143 0.000 0.633 313 A CB -0.777 18.146 19.000 -0.129 0.000 0.819 313 A HN 0.130 nan 8.150 nan 0.000 0.448 314 V N -0.194 119.510 119.914 -0.350 0.000 2.237 314 V HA -0.331 3.790 4.120 0.000 0.000 0.245 314 V C 2.739 178.560 176.094 -0.454 0.000 1.046 314 V CA 2.372 64.446 62.300 -0.375 0.000 1.007 314 V CB -0.871 30.691 31.823 -0.435 0.000 0.638 314 V HN 0.789 nan 8.190 nan 0.000 0.445 315 Q N 0.102 119.476 119.800 -0.710 0.000 2.077 315 Q HA -0.297 4.043 4.340 0.000 0.000 0.206 315 Q C 2.123 177.728 176.000 -0.658 0.000 0.989 315 Q CA 2.405 57.506 55.803 -1.170 0.000 0.853 315 Q CB -0.160 27.912 28.738 -1.111 0.000 0.907 315 Q HN 0.663 nan 8.270 nan 0.000 0.418 316 N N -0.375 118.094 118.700 -0.385 0.000 2.120 316 N HA -0.118 4.622 4.740 0.000 0.000 0.188 316 N C 1.731 177.054 175.510 -0.310 0.000 1.024 316 N CA 1.922 54.835 53.050 -0.228 0.000 0.852 316 N CB -0.758 37.760 38.487 0.051 0.000 1.003 316 N HN 0.267 nan 8.380 nan 0.000 0.424 317 T N 0.654 115.069 114.554 -0.233 0.000 2.746 317 T HA -0.052 4.298 4.350 0.000 0.000 0.267 317 T C 2.115 176.665 174.700 -0.249 0.000 1.039 317 T CA 0.921 62.900 62.100 -0.201 0.000 1.142 317 T CB -0.339 68.431 68.868 -0.163 0.000 0.866 317 T HN -0.013 nan 8.240 nan 0.000 0.444 318 V N 1.161 120.900 119.914 -0.292 0.000 2.307 318 V HA -0.118 4.002 4.120 0.000 0.000 0.245 318 V C 2.415 178.336 176.094 -0.288 0.000 1.045 318 V CA 1.674 63.834 62.300 -0.234 0.000 1.024 318 V CB -0.443 31.283 31.823 -0.162 0.000 0.651 318 V HN 0.506 nan 8.190 nan 0.000 0.449 319 E N -1.560 118.365 120.200 -0.459 0.000 2.140 319 E HA -0.057 4.293 4.350 0.000 0.000 0.191 319 E C 2.097 178.291 176.600 -0.676 0.000 0.973 319 E CA 0.674 56.728 56.400 -0.576 0.000 0.829 319 E CB 0.093 29.349 29.700 -0.741 0.000 0.781 319 E HN 0.673 nan 8.360 nan 0.000 0.466 320 H N -1.206 117.588 119.070 -0.460 0.000 2.615 320 H HA 0.135 4.691 4.556 -0.000 0.000 0.275 320 H C 2.083 177.121 175.328 -0.483 0.000 0.981 320 H CA 0.495 56.177 56.048 -0.610 0.000 1.252 320 H CB 0.460 29.450 29.762 -1.287 0.000 1.447 320 H HN -0.019 nan 8.280 nan 0.000 0.498 321 V N 0.120 119.840 119.914 -0.322 0.000 2.788 321 V HA 0.072 4.192 4.120 0.000 0.000 0.251 321 V C 1.617 177.655 176.094 -0.092 0.000 1.068 321 V CA 1.180 63.399 62.300 -0.134 0.000 1.090 321 V CB -0.580 31.201 31.823 -0.070 0.000 0.710 321 V HN 0.711 nan 8.190 nan 0.000 0.467 322 G N 0.823 109.545 108.800 -0.129 0.000 2.182 322 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 322 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 322 G C -0.054 174.811 174.900 -0.059 0.000 1.042 322 G CA 0.104 45.155 45.100 -0.083 0.000 0.775 322 G HN 0.459 nan 8.290 nan 0.000 0.501 323 I N 0.874 121.387 120.570 -0.096 0.000 2.428 323 I HA 0.558 4.728 4.170 0.000 0.000 0.296 323 I C 1.159 177.237 176.117 -0.065 0.000 0.985 323 I CA -0.608 60.631 61.300 -0.101 0.000 1.260 323 I CB 1.657 39.518 38.000 -0.233 0.000 1.389 323 I HN 0.328 nan 8.210 nan 0.000 0.484 324 A N 4.883 127.694 122.820 -0.015 0.000 2.531 324 A HA 0.034 4.354 4.320 0.000 0.000 0.236 324 A C 0.927 178.517 177.584 0.010 0.000 1.062 324 A CA -0.240 51.809 52.037 0.020 0.000 0.760 324 A CB 0.266 19.300 19.000 0.056 0.000 0.995 324 A HN 0.789 nan 8.150 nan 0.000 0.501 325 L N 1.728 122.973 121.223 0.038 0.000 2.013 325 L HA -0.191 4.149 4.340 0.000 0.000 0.212 325 L C 2.200 179.046 176.870 -0.040 0.000 1.073 325 L CA 2.960 57.809 54.840 0.015 0.000 0.753 325 L CB -0.731 41.357 42.059 0.049 0.000 0.890 325 L HN 0.906 nan 8.230 nan 0.000 0.432 326 D N -1.387 119.053 120.400 0.067 0.000 2.219 326 D HA -0.264 4.376 4.640 0.000 0.000 0.205 326 D C 1.834 178.168 176.300 0.056 0.000 0.970 326 D CA 1.303 55.382 54.000 0.131 0.000 0.851 326 D CB -0.094 40.902 40.800 0.326 0.000 0.943 326 D HN 0.563 nan 8.370 nan 0.000 0.488 327 E N 1.158 121.381 120.200 0.038 0.000 2.076 327 E HA 0.041 4.391 4.350 0.000 0.000 0.190 327 E C 2.124 178.680 176.600 -0.072 0.000 0.979 327 E CA 1.516 57.929 56.400 0.021 0.000 0.807 327 E CB -0.452 29.294 29.700 0.076 0.000 0.761 327 E HN 0.259 nan 8.360 nan 0.000 0.454 328 A N 0.683 123.445 122.820 -0.097 0.000 1.972 328 A HA -0.112 4.208 4.320 0.000 0.000 0.219 328 A C 2.266 179.752 177.584 -0.164 0.000 1.169 328 A CA 1.250 53.201 52.037 -0.145 0.000 0.635 328 A CB -0.691 18.220 19.000 -0.148 0.000 0.810 328 A HN 0.352 nan 8.150 nan 0.000 0.446 329 L N -1.170 119.975 121.223 -0.131 0.000 2.017 329 L HA -0.194 4.146 4.340 0.000 0.000 0.208 329 L C 2.862 179.655 176.870 -0.127 0.000 1.073 329 L CA 1.481 56.263 54.840 -0.098 0.000 0.745 329 L CB -0.482 41.548 42.059 -0.049 0.000 0.894 329 L HN 0.364 nan 8.230 nan 0.000 0.432 330 R N -0.411 119.963 120.500 -0.209 0.000 2.133 330 R HA -0.220 4.120 4.340 0.000 0.000 0.247 330 R C 2.222 178.098 176.300 -0.707 0.000 1.151 330 R CA 1.653 57.462 56.100 -0.486 0.000 0.971 330 R CB -0.366 29.526 30.300 -0.680 0.000 0.866 330 R HN 0.371 nan 8.270 nan 0.000 0.447 331 M N -0.752 118.567 119.600 -0.469 0.000 2.460 331 M HA -0.072 4.408 4.480 0.000 0.000 0.263 331 M C 1.738 178.003 176.300 -0.058 0.000 1.071 331 M CA 1.204 56.411 55.300 -0.156 0.000 1.096 331 M CB 0.281 32.876 32.600 -0.007 0.000 1.408 331 M HN 0.175 nan 8.290 nan 0.000 0.463 332 A N -0.978 121.770 122.820 -0.121 0.000 2.390 332 A HA 0.165 4.485 4.320 0.000 0.000 0.232 332 A C 1.540 179.158 177.584 0.056 0.000 1.233 332 A CA 0.700 52.683 52.037 -0.089 0.000 0.907 332 A CB -0.230 18.561 19.000 -0.348 0.000 0.967 332 A HN 0.473 nan 8.150 nan 0.000 0.512 333 T N -4.028 110.545 114.554 0.033 0.000 3.422 333 T HA 0.197 4.547 4.350 0.000 0.000 0.179 333 T C 1.658 176.394 174.700 0.061 0.000 0.946 333 T CA 0.493 62.646 62.100 0.088 0.000 1.025 333 T CB -0.681 68.252 68.868 0.109 0.000 1.298 333 T HN -0.015 nan 8.240 nan 0.000 0.312 334 L N 0.107 121.333 121.223 0.005 0.000 1.989 334 L HA -0.092 4.248 4.340 0.000 0.000 0.211 334 L C 2.783 179.793 176.870 0.234 0.000 1.071 334 L CA 2.056 56.945 54.840 0.082 0.000 0.749 334 L CB -0.463 41.627 42.059 0.051 0.000 0.890 334 L HN 0.331 nan 8.230 nan 0.000 0.431 335 Y N 0.119 120.496 120.300 0.128 0.000 2.145 335 Y HA -0.107 4.444 4.550 0.001 0.000 0.286 335 Y C -0.159 175.791 175.900 0.084 0.000 1.145 335 Y CA 0.141 58.345 58.100 0.174 0.000 1.148 335 Y CB -2.667 35.925 38.460 0.221 0.000 0.981 335 Y HN 0.301 nan 8.280 nan 0.000 0.507 336 P HA -0.173 nan 4.420 nan 0.000 0.215 336 P C 1.517 178.825 177.300 0.014 0.000 1.153 336 P CA 2.275 65.436 63.100 0.101 0.000 0.853 336 P CB -0.126 31.643 31.700 0.114 0.000 0.788 337 A N 0.733 123.586 122.820 0.055 0.000 1.892 337 A HA -0.230 4.090 4.320 0.000 0.000 0.218 337 A C 2.315 179.901 177.584 0.005 0.000 1.188 337 A CA 2.158 54.215 52.037 0.032 0.000 0.631 337 A CB -1.252 17.786 19.000 0.062 0.000 0.822 337 A HN 0.156 nan 8.150 nan 0.000 0.447 338 K N -0.706 119.716 120.400 0.037 0.000 2.097 338 K HA 0.026 4.346 4.320 0.000 0.000 0.205 338 K C 2.290 178.794 176.600 -0.161 0.000 1.050 338 K CA 0.877 57.180 56.287 0.027 0.000 0.938 338 K CB -0.270 32.336 32.500 0.176 0.000 0.718 338 K HN 0.455 nan 8.250 nan 0.000 0.442 339 A N 1.664 124.210 122.820 -0.456 0.000 1.933 339 A HA -0.136 4.184 4.320 0.000 0.000 0.218 339 A C 1.963 179.339 177.584 -0.347 0.000 1.175 339 A CA 1.481 52.991 52.037 -0.878 0.000 0.628 339 A CB -0.587 17.950 19.000 -0.772 0.000 0.814 339 A HN 0.459 nan 8.150 nan 0.000 0.444 340 I N -4.501 115.937 120.570 -0.220 0.000 3.928 340 I HA 0.511 4.681 4.170 0.000 0.000 0.335 340 I C 0.986 177.052 176.117 -0.085 0.000 1.325 340 I CA 0.286 61.492 61.300 -0.157 0.000 1.107 340 I CB -0.232 37.667 38.000 -0.169 0.000 1.014 340 I HN 0.298 nan 8.210 nan 0.000 0.400 341 G N 2.623 111.388 108.800 -0.058 0.000 2.324 341 G HA2 -0.192 3.768 3.960 0.000 0.000 0.292 341 G HA3 -0.192 3.768 3.960 0.000 0.000 0.292 341 G C 0.340 175.232 174.900 -0.013 0.000 1.079 341 G CA 0.368 45.457 45.100 -0.018 0.000 1.026 341 G HN 1.040 nan 8.290 nan 0.000 0.506 342 V N -2.296 117.614 119.914 -0.007 0.000 3.199 342 V HA 0.311 4.431 4.120 0.000 0.000 0.331 342 V C 1.454 177.561 176.094 0.022 0.000 1.446 342 V CA 0.913 63.215 62.300 0.004 0.000 1.120 342 V CB 0.417 32.238 31.823 -0.004 0.000 1.051 342 V HN 0.428 nan 8.190 nan 0.000 0.495 343 D N 1.490 121.909 120.400 0.032 0.000 2.350 343 D HA -0.229 4.412 4.640 0.000 0.000 0.216 343 D C 1.324 177.652 176.300 0.046 0.000 0.968 343 D CA 1.370 55.401 54.000 0.051 0.000 0.894 343 D CB 0.257 41.100 40.800 0.071 0.000 0.909 343 D HN 0.652 nan 8.370 nan 0.000 0.520 344 E N 1.624 121.845 120.200 0.035 0.000 2.072 344 E HA -0.163 4.188 4.350 0.000 0.000 0.190 344 E C 2.080 178.697 176.600 0.028 0.000 0.982 344 E CA 1.366 57.784 56.400 0.030 0.000 0.803 344 E CB -0.295 29.419 29.700 0.023 0.000 0.755 344 E HN 0.584 nan 8.360 nan 0.000 0.453 345 K N -0.420 119.996 120.400 0.026 0.000 2.335 345 K HA 0.271 4.591 4.320 0.000 0.000 0.195 345 K C 0.256 176.874 176.600 0.030 0.000 1.058 345 K CA 0.173 56.475 56.287 0.024 0.000 0.988 345 K CB 0.558 33.069 32.500 0.018 0.000 0.880 345 K HN -0.022 nan 8.250 nan 0.000 0.513 346 L N -0.510 120.734 121.223 0.035 0.000 2.350 346 L HA 0.547 4.887 4.340 0.000 0.000 0.260 346 L C 0.257 177.160 176.870 0.053 0.000 1.015 346 L CA -0.388 54.478 54.840 0.043 0.000 0.821 346 L CB 2.387 44.471 42.059 0.043 0.000 1.370 346 L HN 0.406 nan 8.230 nan 0.000 0.416 347 G N 1.117 109.953 108.800 0.061 0.000 2.184 347 G HA2 -0.160 3.800 3.960 0.000 0.000 0.206 347 G HA3 -0.160 3.800 3.960 0.000 0.000 0.206 347 G C -0.092 174.850 174.900 0.071 0.000 0.995 347 G CA -0.053 45.090 45.100 0.072 0.000 0.651 347 G HN 0.618 nan 8.290 nan 0.000 0.511 348 R N -0.630 119.908 120.500 0.063 0.000 2.707 348 R HA 0.693 5.033 4.340 0.000 0.000 0.272 348 R C -0.560 175.770 176.300 0.051 0.000 1.011 348 R CA -1.304 54.833 56.100 0.062 0.000 0.893 348 R CB 1.254 31.590 30.300 0.060 0.000 1.233 348 R HN 0.115 nan 8.270 nan 0.000 0.464 349 I N 2.618 123.218 120.570 0.050 0.000 2.256 349 I HA 0.230 4.400 4.170 0.000 0.000 0.294 349 I C -0.064 176.069 176.117 0.027 0.000 1.127 349 I CA -0.055 61.267 61.300 0.036 0.000 1.247 349 I CB -0.137 37.886 38.000 0.038 0.000 1.460 349 I HN 0.594 nan 8.210 nan 0.000 0.511 350 K N 4.690 125.104 120.400 0.023 0.000 2.555 350 K HA 0.515 4.836 4.320 0.000 0.000 0.279 350 K C -1.223 175.386 176.600 0.014 0.000 0.986 350 K CA -1.193 55.106 56.287 0.019 0.000 0.880 350 K CB 1.560 34.074 32.500 0.024 0.000 1.474 350 K HN 0.144 nan 8.250 nan 0.000 0.433 351 K N 0.544 120.950 120.400 0.010 0.000 2.524 351 K HA 0.218 4.538 4.320 0.000 0.000 0.279 351 K C 0.859 177.463 176.600 0.007 0.000 0.993 351 K CA 0.942 57.231 56.287 0.005 0.000 1.030 351 K CB -0.068 32.434 32.500 0.004 0.000 0.891 351 K HN 0.916 nan 8.250 nan 0.000 0.488 352 G N 1.666 110.468 108.800 0.003 0.000 2.148 352 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 352 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 352 G C -0.101 174.805 174.900 0.010 0.000 0.981 352 G CA 0.072 45.175 45.100 0.005 0.000 0.670 352 G HN 0.503 nan 8.290 nan 0.000 0.528 353 M N -0.209 119.398 119.600 0.012 0.000 2.423 353 M HA 0.569 5.049 4.480 0.000 0.000 0.335 353 M C 0.691 177.001 176.300 0.017 0.000 1.177 353 M CA -0.996 54.314 55.300 0.018 0.000 1.038 353 M CB 1.468 34.082 32.600 0.024 0.000 1.641 353 M HN 0.057 nan 8.290 nan 0.000 0.455 354 I N 1.892 122.475 120.570 0.021 0.000 2.775 354 I HA -0.070 4.100 4.170 0.000 0.000 0.290 354 I C 0.613 176.746 176.117 0.027 0.000 1.203 354 I CA 0.630 61.945 61.300 0.024 0.000 1.433 354 I CB 0.953 38.969 38.000 0.028 0.000 1.354 354 I HN 0.770 nan 8.210 nan 0.000 0.579 355 A N 6.631 129.468 122.820 0.027 0.000 3.063 355 A HA 0.223 4.543 4.320 0.000 0.000 0.263 355 A C -0.148 177.464 177.584 0.046 0.000 1.736 355 A CA -0.357 51.697 52.037 0.028 0.000 1.408 355 A CB -1.165 17.844 19.000 0.015 0.000 1.108 355 A HN 0.660 nan 8.150 nan 0.000 0.621 356 N N 1.031 119.757 118.700 0.043 0.000 2.426 356 N HA 0.580 5.320 4.740 0.000 0.000 0.257 356 N C -0.811 174.710 175.510 0.018 0.000 1.002 356 N CA -0.137 52.937 53.050 0.040 0.000 0.942 356 N CB 1.383 39.900 38.487 0.051 0.000 1.112 356 N HN 0.261 nan 8.380 nan 0.000 0.499 357 L N 0.828 122.053 121.223 0.004 0.000 2.327 357 L HA 0.615 4.955 4.340 0.000 0.000 0.258 357 L C 0.156 176.982 176.870 -0.072 0.000 1.024 357 L CA -0.508 54.326 54.840 -0.011 0.000 0.825 357 L CB 1.924 44.004 42.059 0.034 0.000 1.386 357 L HN 0.325 nan 8.230 nan 0.000 0.417 358 T N 0.734 115.235 114.554 -0.089 0.000 2.879 358 T HA 0.635 4.985 4.350 0.000 0.000 0.290 358 T C -0.787 173.931 174.700 0.029 0.000 0.993 358 T CA -0.372 61.646 62.100 -0.137 0.000 0.975 358 T CB 1.912 70.491 68.868 -0.482 0.000 0.981 358 T HN 0.202 nan 8.240 nan 0.000 0.439 359 V N 5.141 125.078 119.914 0.037 0.000 2.427 359 V HA 0.789 4.909 4.120 0.000 0.000 0.286 359 V C -0.548 175.632 176.094 0.143 0.000 1.034 359 V CA -0.787 61.541 62.300 0.047 0.000 0.893 359 V CB 0.345 32.192 31.823 0.040 0.000 0.982 359 V HN 0.866 nan 8.190 nan 0.000 0.452 360 F N 1.605 121.536 119.950 -0.032 0.000 2.608 360 F HA 0.795 5.322 4.527 -0.000 0.000 0.309 360 F C -0.451 175.296 175.800 -0.090 0.000 1.103 360 F CA -1.238 56.734 58.000 -0.046 0.000 0.954 360 F CB 1.144 40.131 39.000 -0.020 0.000 1.267 360 F HN 0.557 nan 8.300 nan 0.000 0.444 361 D N 1.479 121.872 120.400 -0.013 0.000 2.440 361 D HA 0.235 4.875 4.640 0.000 0.000 0.269 361 D C 1.092 177.301 176.300 -0.151 0.000 1.249 361 D CA -0.479 53.454 54.000 -0.111 0.000 1.055 361 D CB 0.470 41.252 40.800 -0.031 0.000 1.104 361 D HN 0.757 nan 8.370 nan 0.000 0.561 362 R N -1.128 119.298 120.500 -0.124 0.000 2.189 362 R HA 0.009 4.349 4.340 0.000 0.000 0.223 362 R C 0.305 176.555 176.300 -0.084 0.000 1.092 362 R CA 0.970 56.990 56.100 -0.133 0.000 0.989 362 R CB -0.426 29.842 30.300 -0.054 0.000 0.876 362 R HN 0.299 nan 8.270 nan 0.000 0.457 363 D N 0.094 120.504 120.400 0.018 0.000 2.339 363 D HA 0.075 4.715 4.640 0.000 0.000 0.217 363 D C -0.329 176.169 176.300 0.330 0.000 1.050 363 D CA 0.160 54.260 54.000 0.167 0.000 0.856 363 D CB 0.154 41.025 40.800 0.118 0.000 0.922 363 D HN 0.150 nan 8.370 nan 0.000 0.518 364 F N 0.036 120.088 119.950 0.171 0.000 2.926 364 F HA -0.249 4.278 4.527 0.000 0.000 0.288 364 F C 0.146 176.020 175.800 0.124 0.000 0.756 364 F CA 0.021 58.115 58.000 0.157 0.000 1.292 364 F CB -2.034 36.979 39.000 0.021 0.000 1.482 364 F HN -0.022 nan 8.300 nan 0.000 0.400 365 N N 1.572 120.403 118.700 0.219 0.000 2.411 365 N HA 0.318 5.058 4.740 0.000 0.000 0.259 365 N C 0.020 175.633 175.510 0.171 0.000 1.103 365 N CA -0.123 53.023 53.050 0.159 0.000 0.954 365 N CB 1.484 40.035 38.487 0.106 0.000 1.085 365 N HN -0.034 nan 8.380 nan 0.000 0.485 366 V N 3.669 123.673 119.914 0.149 0.000 2.485 366 V HA -0.013 4.108 4.120 0.000 0.000 0.287 366 V C 1.581 177.714 176.094 0.064 0.000 1.022 366 V CA 0.344 62.719 62.300 0.125 0.000 1.067 366 V CB 0.685 32.552 31.823 0.074 0.000 0.967 366 V HN 0.540 nan 8.190 nan 0.000 0.479 367 K N 2.954 123.388 120.400 0.056 0.000 2.335 367 K HA 0.490 4.811 4.320 0.000 0.000 0.195 367 K C 0.411 176.996 176.600 -0.025 0.000 1.058 367 K CA 0.885 57.188 56.287 0.025 0.000 0.988 367 K CB 1.166 33.689 32.500 0.038 0.000 0.880 367 K HN 0.792 nan 8.250 nan 0.000 0.513 368 A N 0.501 123.284 122.820 -0.061 0.000 2.564 368 A HA 0.586 4.906 4.320 0.000 0.000 0.291 368 A C -1.092 176.372 177.584 -0.199 0.000 1.102 368 A CA -0.501 51.410 52.037 -0.208 0.000 0.660 368 A CB 1.253 20.053 19.000 -0.333 0.000 1.283 368 A HN 0.072 nan 8.150 nan 0.000 0.430 369 T N -2.064 112.317 114.554 -0.287 0.000 2.900 369 T HA 0.696 5.046 4.350 0.000 0.000 0.303 369 T C -1.142 173.465 174.700 -0.154 0.000 1.142 369 T CA -0.667 61.321 62.100 -0.186 0.000 1.007 369 T CB 1.306 70.079 68.868 -0.159 0.000 1.156 369 T HN 1.184 nan 8.240 nan 0.000 0.490 370 V N 1.906 121.799 119.914 -0.035 0.000 2.448 370 V HA 0.651 4.771 4.120 0.000 0.000 0.295 370 V C -0.588 175.539 176.094 0.054 0.000 1.025 370 V CA -0.738 61.597 62.300 0.058 0.000 0.859 370 V CB 1.613 33.523 31.823 0.144 0.000 0.988 370 V HN 0.895 nan 8.190 nan 0.000 0.431 371 V N 4.795 124.757 119.914 0.080 0.000 2.409 371 V HA 0.481 4.601 4.120 0.000 0.000 0.290 371 V C 0.448 176.604 176.094 0.104 0.000 1.017 371 V CA -0.780 61.579 62.300 0.098 0.000 0.841 371 V CB 1.319 33.224 31.823 0.136 0.000 1.003 371 V HN 0.964 nan 8.190 nan 0.000 0.426 372 N N 4.013 122.767 118.700 0.089 0.000 2.721 372 N HA -0.233 4.507 4.740 0.000 0.000 0.249 372 N C 1.244 176.809 175.510 0.090 0.000 1.072 372 N CA 1.533 54.630 53.050 0.078 0.000 0.710 372 N CB -0.805 37.727 38.487 0.076 0.000 0.993 372 N HN 1.528 nan 8.380 nan 0.000 0.547 373 G N -0.747 108.117 108.800 0.105 0.000 2.199 373 G HA2 -0.359 3.601 3.960 0.000 0.000 0.254 373 G HA3 -0.359 3.601 3.960 0.000 0.000 0.254 373 G C -0.031 175.016 174.900 0.244 0.000 0.982 373 G CA 0.609 45.797 45.100 0.147 0.000 0.632 373 G HN 0.543 nan 8.290 nan 0.000 0.529 374 Q N 0.110 120.022 119.800 0.188 0.000 2.377 374 Q HA 0.599 4.939 4.340 0.000 0.000 0.249 374 Q C -0.075 176.040 176.000 0.191 0.000 1.005 374 Q CA -0.993 54.920 55.803 0.182 0.000 0.912 374 Q CB 0.241 29.051 28.738 0.121 0.000 1.223 374 Q HN 0.411 nan 8.270 nan 0.000 0.459 375 Y N 2.827 123.188 120.300 0.102 0.000 2.480 375 Y HA 0.121 4.671 4.550 0.000 0.000 0.338 375 Y C -0.348 175.562 175.900 0.017 0.000 1.220 375 Y CA 0.577 58.717 58.100 0.067 0.000 1.430 375 Y CB 0.677 39.151 38.460 0.023 0.000 1.311 375 Y HN 0.608 nan 8.280 nan 0.000 0.575 376 E N 4.941 124.779 120.200 -0.604 0.000 2.415 376 E HA 0.120 4.470 4.350 0.000 0.000 0.302 376 E C -1.616 174.690 176.600 -0.491 0.000 0.907 376 E CA -0.689 55.487 56.400 -0.375 0.000 0.798 376 E CB 1.002 30.607 29.700 -0.157 0.000 1.315 376 E HN 0.723 nan 8.360 nan 0.000 0.396 377 Q N 2.754 122.357 119.800 -0.328 0.000 2.340 377 Q HA 0.227 4.567 4.340 0.000 0.000 0.249 377 Q C 0.246 176.176 176.000 -0.117 0.000 0.957 377 Q CA -0.163 55.527 55.803 -0.188 0.000 0.882 377 Q CB 0.999 29.716 28.738 -0.036 0.000 1.235 377 Q HN 0.537 nan 8.270 nan 0.000 0.439 378 N N 0.000 118.646 118.700 -0.090 0.000 1.763 378 N HA 0.000 4.740 4.740 0.000 0.000 0.220 378 N CA 0.000 53.014 53.050 -0.059 0.000 0.885 378 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 378 N HN 0.000 nan 8.380 nan 0.000 0.667