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_A 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 0.000 177.645 177.584 0.102 0.000 1.274 0 A CA 0.000 52.078 52.037 0.069 0.000 0.836 0 A CB 0.000 19.036 19.000 0.060 0.000 0.831 1 M N 0.831 120.469 119.600 0.063 0.000 2.240 1 M HA 0.478 4.960 4.480 0.003 0.000 0.333 1 M C -0.209 176.159 176.300 0.113 0.000 1.110 1 M CA 0.467 55.786 55.300 0.032 0.000 1.173 1 M CB 0.346 32.937 32.600 -0.015 0.000 1.458 1 M HN 0.860 nan 8.290 nan 0.000 0.458 2 Y N -0.569 119.720 120.300 -0.018 0.000 2.689 2 Y HA 0.862 5.414 4.550 0.003 0.000 0.333 2 Y C -1.713 174.166 175.900 -0.034 0.000 1.190 2 Y CA -1.623 56.456 58.100 -0.034 0.000 1.063 2 Y CB 1.243 39.671 38.460 -0.053 0.000 1.294 2 Y HN 0.675 nan 8.280 nan 0.000 0.466 3 A N 2.248 125.137 122.820 0.116 0.000 2.359 3 A HA 0.683 5.005 4.320 0.003 0.000 0.303 3 A C -1.846 175.792 177.584 0.090 0.000 1.066 3 A CA -0.742 51.301 52.037 0.011 0.000 0.730 3 A CB 0.998 19.998 19.000 0.001 0.000 1.211 3 A HN 0.603 nan 8.150 nan 0.000 0.439 4 L N 1.788 123.042 121.223 0.051 0.000 2.349 4 L HA 0.679 5.021 4.340 0.003 0.000 0.275 4 L C 0.608 177.495 176.870 0.027 0.000 1.115 4 L CA 0.638 55.514 54.840 0.059 0.000 0.820 4 L CB 0.724 42.834 42.059 0.085 0.000 1.135 4 L HN 0.816 nan 8.230 nan 0.000 0.445 5 T N 1.736 116.299 114.554 0.014 0.000 2.843 5 T HA 0.283 4.634 4.350 0.003 0.000 0.302 5 T C -0.269 174.430 174.700 -0.001 0.000 1.232 5 T CA -0.663 61.440 62.100 0.004 0.000 1.009 5 T CB 1.534 70.399 68.868 -0.004 0.000 1.254 5 T HN 0.628 nan 8.240 nan 0.000 0.504 6 N N 1.036 119.734 118.700 -0.005 0.000 2.641 6 N HA -0.162 4.580 4.740 0.003 0.000 0.267 6 N C -0.659 174.842 175.510 -0.015 0.000 1.087 6 N CA 0.939 53.983 53.050 -0.011 0.000 0.731 6 N CB -1.688 36.791 38.487 -0.013 0.000 0.886 6 N HN 0.945 nan 8.380 nan 0.000 0.547 7 C N -0.838 118.451 119.300 -0.018 0.000 3.312 7 C HA 0.647 5.108 4.460 0.003 0.000 0.332 7 C C -0.326 174.634 174.990 -0.050 0.000 1.340 7 C CA -1.564 57.433 59.018 -0.034 0.000 1.265 7 C CB 1.356 29.082 27.740 -0.024 0.000 1.563 7 C HN 0.567 nan 8.230 nan 0.000 0.471 8 K N 1.116 121.472 120.400 -0.073 0.000 2.227 8 K HA 0.733 5.055 4.320 0.003 0.000 0.280 8 K C -1.105 175.424 176.600 -0.118 0.000 1.041 8 K CA -0.391 55.822 56.287 -0.123 0.000 0.905 8 K CB 0.599 33.029 32.500 -0.117 0.000 1.068 8 K HN 0.688 nan 8.250 nan 0.000 0.470 9 I N 4.689 125.135 120.570 -0.206 0.000 2.378 9 I HA 0.188 4.360 4.170 0.003 0.000 0.291 9 I C -0.961 174.997 176.117 -0.266 0.000 0.992 9 I CA -0.889 60.339 61.300 -0.120 0.000 1.154 9 I CB 1.067 39.015 38.000 -0.087 0.000 1.315 9 I HN 0.554 nan 8.210 nan 0.000 0.448 10 Y N 4.044 124.338 120.300 -0.010 0.000 2.717 10 Y HA 0.126 4.677 4.550 0.002 0.000 0.329 10 Y C 1.637 177.551 175.900 0.023 0.000 1.017 10 Y CA -0.615 57.495 58.100 0.018 0.000 1.275 10 Y CB 1.153 39.656 38.460 0.071 0.000 1.109 10 Y HN 0.658 nan 8.280 nan 0.000 0.511 11 T N -2.230 112.370 114.554 0.075 0.000 3.055 11 T HA 0.211 4.563 4.350 0.003 0.000 0.265 11 T C 1.723 176.470 174.700 0.079 0.000 1.111 11 T CA 1.067 63.202 62.100 0.058 0.000 1.118 11 T CB -0.009 68.864 68.868 0.008 0.000 0.909 11 T HN 0.875 nan 8.240 nan 0.000 0.501 12 G N 1.488 110.348 108.800 0.099 0.000 2.424 12 G HA2 -0.252 3.709 3.960 0.003 0.000 0.207 12 G HA3 -0.252 3.709 3.960 0.003 0.000 0.207 12 G C 0.979 175.926 174.900 0.079 0.000 1.061 12 G CA 0.230 45.381 45.100 0.084 0.000 0.657 12 G HN 0.474 nan 8.290 nan 0.000 0.508 13 N N 1.603 120.338 118.700 0.059 0.000 2.414 13 N HA 0.272 5.014 4.740 0.003 0.000 0.177 13 N C -0.386 175.138 175.510 0.023 0.000 1.062 13 N CA 1.169 54.248 53.050 0.048 0.000 0.890 13 N CB 0.608 39.117 38.487 0.037 0.000 1.070 13 N HN 0.610 nan 8.380 nan 0.000 0.454 14 D N -1.003 119.394 120.400 -0.005 0.000 2.753 14 D HA 0.320 4.961 4.640 0.003 0.000 0.224 14 D C -1.130 175.094 176.300 -0.127 0.000 1.213 14 D CA -0.504 53.461 54.000 -0.058 0.000 0.833 14 D CB 2.813 43.561 40.800 -0.087 0.000 1.607 14 D HN -0.326 nan 8.370 nan 0.000 0.463 15 V N 2.135 121.939 119.914 -0.183 0.000 2.383 15 V HA 0.424 4.545 4.120 0.003 0.000 0.275 15 V C -0.372 175.524 176.094 -0.330 0.000 1.036 15 V CA -0.488 61.591 62.300 -0.368 0.000 0.889 15 V CB 0.828 32.440 31.823 -0.352 0.000 0.985 15 V HN 0.388 nan 8.190 nan 0.000 0.459 16 L N 5.635 126.629 121.223 -0.381 0.000 2.356 16 L HA 0.653 4.994 4.340 0.003 0.000 0.277 16 L C -0.635 176.093 176.870 -0.237 0.000 0.996 16 L CA -0.689 53.932 54.840 -0.365 0.000 0.822 16 L CB 2.125 43.881 42.059 -0.505 0.000 1.256 16 L HN 0.342 nan 8.230 nan 0.000 0.413 17 V N 3.000 122.838 119.914 -0.127 0.000 2.581 17 V HA 0.315 4.436 4.120 0.003 0.000 0.303 17 V C 0.031 176.212 176.094 0.145 0.000 1.041 17 V CA -0.874 61.417 62.300 -0.015 0.000 0.907 17 V CB 1.727 33.531 31.823 -0.032 0.000 0.994 17 V HN 0.765 nan 8.190 nan 0.000 0.442 18 K N 2.191 122.644 120.400 0.089 0.000 3.148 18 K HA -0.213 4.109 4.320 0.003 0.000 0.267 18 K C -0.487 176.166 176.600 0.088 0.000 0.996 18 K CA 0.680 57.009 56.287 0.070 0.000 0.737 18 K CB -1.222 31.293 32.500 0.025 0.000 1.308 18 K HN 0.785 nan 8.250 nan 0.000 0.470 19 H N -1.376 117.668 119.070 -0.042 0.000 2.869 19 H HA 0.852 5.409 4.556 0.003 0.000 0.342 19 H C -0.357 174.952 175.328 -0.033 0.000 1.250 19 H CA -0.148 55.878 56.048 -0.037 0.000 1.217 19 H CB 1.883 31.619 29.762 -0.042 0.000 1.917 19 H HN 0.263 nan 8.280 nan 0.000 0.586 20 A N 0.288 123.163 122.820 0.092 0.000 2.532 20 A HA 0.704 5.026 4.320 0.003 0.000 0.290 20 A C -1.467 176.138 177.584 0.034 0.000 1.143 20 A CA -0.614 51.447 52.037 0.041 0.000 0.728 20 A CB 1.276 20.278 19.000 0.003 0.000 1.317 20 A HN 0.355 nan 8.150 nan 0.000 0.414 21 V N 1.365 121.284 119.914 0.008 0.000 2.487 21 V HA 0.415 4.536 4.120 0.003 0.000 0.298 21 V C -0.600 175.453 176.094 -0.069 0.000 1.028 21 V CA -0.141 62.150 62.300 -0.015 0.000 0.860 21 V CB 1.296 33.115 31.823 -0.006 0.000 0.991 21 V HN 0.667 nan 8.190 nan 0.000 0.427 22 I N 5.638 126.157 120.570 -0.085 0.000 2.321 22 I HA 0.425 4.597 4.170 0.003 0.000 0.291 22 I C -0.668 175.328 176.117 -0.201 0.000 0.998 22 I CA -0.432 60.782 61.300 -0.142 0.000 1.227 22 I CB 1.535 39.481 38.000 -0.089 0.000 1.368 22 I HN 0.402 nan 8.210 nan 0.000 0.466 23 I N 6.368 126.706 120.570 -0.388 0.000 2.385 23 I HA 0.294 4.465 4.170 0.003 0.000 0.294 23 I C 0.030 175.969 176.117 -0.298 0.000 0.988 23 I CA -0.088 60.971 61.300 -0.400 0.000 1.265 23 I CB 1.142 38.720 38.000 -0.703 0.000 1.388 23 I HN 0.461 nan 8.210 nan 0.000 0.480 24 N N 4.167 122.778 118.700 -0.148 0.000 2.581 24 N HA 0.538 5.280 4.740 0.003 0.000 0.279 24 N C 0.030 175.524 175.510 -0.027 0.000 1.124 24 N CA 0.713 53.721 53.050 -0.070 0.000 0.833 24 N CB 1.082 39.538 38.487 -0.051 0.000 1.338 24 N HN 0.845 nan 8.380 nan 0.000 0.533 25 G N 3.626 112.430 108.800 0.006 0.000 2.536 25 G HA2 -0.342 3.620 3.960 0.003 0.000 0.277 25 G HA3 -0.342 3.620 3.960 0.003 0.000 0.277 25 G C 0.279 175.199 174.900 0.034 0.000 1.155 25 G CA 0.633 45.750 45.100 0.028 0.000 0.960 25 G HN 0.651 nan 8.290 nan 0.000 0.544 26 D N 1.469 121.884 120.400 0.025 0.000 2.339 26 D HA 0.221 4.862 4.640 0.003 0.000 0.217 26 D C 0.875 177.183 176.300 0.014 0.000 1.050 26 D CA 0.813 54.831 54.000 0.029 0.000 0.856 26 D CB 0.147 40.962 40.800 0.025 0.000 0.922 26 D HN 0.668 nan 8.370 nan 0.000 0.518 27 K N 0.021 120.418 120.400 -0.004 0.000 2.295 27 K HA 0.537 4.859 4.320 0.003 0.000 0.239 27 K C -0.364 176.215 176.600 -0.035 0.000 0.991 27 K CA -1.034 55.246 56.287 -0.012 0.000 0.845 27 K CB 2.342 34.836 32.500 -0.010 0.000 1.197 27 K HN -0.122 nan 8.250 nan 0.000 0.441 28 I N 2.515 123.069 120.570 -0.027 0.000 2.379 28 I HA -0.016 4.155 4.170 0.003 0.000 0.290 28 I C 1.463 177.558 176.117 -0.036 0.000 1.063 28 I CA 0.035 61.312 61.300 -0.039 0.000 1.351 28 I CB 0.721 38.710 38.000 -0.019 0.000 1.410 28 I HN 0.587 nan 8.210 nan 0.000 0.505 29 E N 4.995 125.162 120.200 -0.055 0.000 2.072 29 E HA 0.089 4.441 4.350 0.003 0.000 0.190 29 E C 0.313 176.896 176.600 -0.028 0.000 0.982 29 E CA 0.603 56.978 56.400 -0.042 0.000 0.803 29 E CB 0.356 30.023 29.700 -0.055 0.000 0.755 29 E HN 0.755 nan 8.360 nan 0.000 0.453 30 A N -0.657 122.146 122.820 -0.029 0.000 2.590 30 A HA 0.453 4.775 4.320 0.003 0.000 0.294 30 A C -1.475 176.107 177.584 -0.002 0.000 1.046 30 A CA -0.622 51.408 52.037 -0.012 0.000 0.684 30 A CB 1.237 20.230 19.000 -0.012 0.000 1.279 30 A HN -0.099 nan 8.150 nan 0.000 0.415 31 V N 0.982 120.908 119.914 0.020 0.000 2.444 31 V HA 0.644 4.766 4.120 0.003 0.000 0.294 31 V C 0.057 176.209 176.094 0.096 0.000 1.022 31 V CA -0.145 62.185 62.300 0.051 0.000 0.850 31 V CB 0.663 32.510 31.823 0.039 0.000 0.992 31 V HN 1.740 nan 8.190 nan 0.000 0.426 32 C N 4.071 123.438 119.300 0.113 0.000 3.173 32 C HA 0.830 5.292 4.460 0.003 0.000 0.310 32 C C -3.139 171.790 174.990 -0.102 0.000 1.306 32 C CA -2.180 56.868 59.018 0.049 0.000 1.426 32 C CB 2.057 29.792 27.740 -0.009 0.000 1.800 32 C HN 0.587 nan 8.230 nan 0.000 0.470 33 P HA 0.214 nan 4.420 nan 0.000 0.270 33 P C 0.768 177.911 177.300 -0.262 0.000 1.223 33 P CA -0.085 62.650 63.100 -0.608 0.000 0.785 33 P CB 0.431 31.840 31.700 -0.484 0.000 0.923 34 I N 1.634 122.075 120.570 -0.214 0.000 2.454 34 I HA -0.250 3.922 4.170 0.003 0.000 0.254 34 I C 1.447 177.513 176.117 -0.085 0.000 1.156 34 I CA 1.812 63.050 61.300 -0.104 0.000 1.433 34 I CB -0.395 37.565 38.000 -0.067 0.000 1.082 34 I HN 0.327 nan 8.210 nan 0.000 0.432 35 E N -0.600 119.540 120.200 -0.099 0.000 2.347 35 E HA -0.051 4.300 4.350 0.003 0.000 0.196 35 E C 2.047 178.609 176.600 -0.064 0.000 1.008 35 E CA 0.884 57.241 56.400 -0.071 0.000 0.852 35 E CB -0.240 29.419 29.700 -0.070 0.000 0.783 35 E HN 0.314 nan 8.360 nan 0.000 0.505 36 S N 0.332 115.985 115.700 -0.078 0.000 2.527 36 S HA 0.071 4.542 4.470 0.003 0.000 0.222 36 S C 0.438 175.011 174.600 -0.045 0.000 0.985 36 S CA -0.248 57.916 58.200 -0.060 0.000 0.921 36 S CB 0.036 63.195 63.200 -0.068 0.000 0.772 36 S HN 0.102 nan 8.310 nan 0.000 0.529 37 L N 3.490 124.685 121.223 -0.046 0.000 2.462 37 L HA 0.285 4.626 4.340 0.003 0.000 0.272 37 L C -2.276 174.579 176.870 -0.026 0.000 1.166 37 L CA -2.175 52.645 54.840 -0.033 0.000 0.880 37 L CB -0.456 41.584 42.059 -0.031 0.000 1.142 37 L HN -0.041 nan 8.230 nan 0.000 0.473 38 P HA 0.087 nan 4.420 nan 0.000 0.265 38 P C 0.511 177.803 177.300 -0.013 0.000 1.187 38 P CA 0.089 63.180 63.100 -0.016 0.000 0.766 38 P CB 0.548 32.240 31.700 -0.012 0.000 0.820 39 S N 1.580 117.273 115.700 -0.012 0.000 2.382 39 S HA -0.179 4.292 4.470 0.003 0.000 0.228 39 S C 1.408 176.003 174.600 -0.008 0.000 1.027 39 S CA 1.337 59.530 58.200 -0.011 0.000 0.991 39 S CB -0.497 62.697 63.200 -0.011 0.000 0.823 39 S HN 0.542 nan 8.310 nan 0.000 0.469 40 E N 0.740 120.937 120.200 -0.006 0.000 2.274 40 E HA 0.119 4.471 4.350 0.003 0.000 0.194 40 E C 0.722 177.323 176.600 0.002 0.000 0.996 40 E CA 0.071 56.470 56.400 -0.002 0.000 0.840 40 E CB -0.294 29.405 29.700 -0.002 0.000 0.772 40 E HN 0.489 nan 8.360 nan 0.000 0.491 41 M N 1.619 121.220 119.600 0.002 0.000 2.269 41 M HA -0.006 4.476 4.480 0.003 0.000 0.350 41 M C -0.302 176.009 176.300 0.018 0.000 1.429 41 M CA 0.215 55.522 55.300 0.012 0.000 1.063 41 M CB 0.478 33.081 32.600 0.005 0.000 1.841 41 M HN -0.132 nan 8.290 nan 0.000 0.455 42 N N 3.310 122.031 118.700 0.036 0.000 2.479 42 N HA 0.237 4.979 4.740 0.003 0.000 0.257 42 N C -1.376 174.164 175.510 0.051 0.000 1.232 42 N CA 0.050 53.120 53.050 0.032 0.000 0.920 42 N CB 1.008 39.516 38.487 0.036 0.000 1.105 42 N HN 0.478 nan 8.380 nan 0.000 0.444 43 V N 2.137 122.055 119.914 0.005 0.000 2.577 43 V HA 0.252 4.373 4.120 0.003 0.000 0.303 43 V C -0.285 175.770 176.094 -0.066 0.000 1.042 43 V CA -0.797 61.501 62.300 -0.002 0.000 0.872 43 V CB 2.136 33.951 31.823 -0.014 0.000 0.998 43 V HN 0.287 nan 8.190 nan 0.000 0.423 44 V N 3.653 123.515 119.914 -0.087 0.000 2.370 44 V HA 0.450 4.571 4.120 0.003 0.000 0.279 44 V C -0.274 175.755 176.094 -0.109 0.000 1.029 44 V CA -0.500 61.675 62.300 -0.207 0.000 0.870 44 V CB 1.663 33.205 31.823 -0.468 0.000 0.984 44 V HN 0.886 nan 8.190 nan 0.000 0.451 45 D N 4.457 124.808 120.400 -0.083 0.000 2.280 45 D HA 0.342 4.983 4.640 0.003 0.000 0.236 45 D C 0.326 176.614 176.300 -0.019 0.000 1.082 45 D CA -0.355 53.622 54.000 -0.038 0.000 0.834 45 D CB 1.971 42.752 40.800 -0.031 0.000 1.100 45 D HN 0.465 nan 8.370 nan 0.000 0.486 46 L N 3.503 124.725 121.223 -0.002 0.000 2.653 46 L HA 0.126 4.468 4.340 0.003 0.000 0.231 46 L C 0.794 177.666 176.870 0.003 0.000 1.153 46 L CA -0.215 54.636 54.840 0.019 0.000 0.933 46 L CB -0.629 41.450 42.059 0.032 0.000 1.175 46 L HN 0.501 nan 8.230 nan 0.000 0.473 47 N N 1.278 119.975 118.700 -0.006 0.000 2.725 47 N HA -0.223 4.518 4.740 0.003 0.000 0.249 47 N C 0.886 176.384 175.510 -0.021 0.000 1.103 47 N CA 0.992 54.036 53.050 -0.010 0.000 0.707 47 N CB -0.906 37.580 38.487 -0.002 0.000 1.043 47 N HN 0.601 nan 8.380 nan 0.000 0.553 48 G N -3.029 105.754 108.800 -0.028 0.000 2.176 48 G HA2 -0.051 3.910 3.960 0.003 0.000 0.253 48 G HA3 -0.051 3.910 3.960 0.003 0.000 0.253 48 G C 0.450 175.308 174.900 -0.070 0.000 0.979 48 G CA 0.809 45.884 45.100 -0.042 0.000 0.641 48 G HN 1.245 nan 8.290 nan 0.000 0.530 49 A N -0.286 122.487 122.820 -0.078 0.000 2.267 49 A HA 0.646 4.968 4.320 0.003 0.000 0.271 49 A C 0.551 178.009 177.584 -0.210 0.000 1.131 49 A CA -0.154 51.797 52.037 -0.143 0.000 0.818 49 A CB 0.272 19.207 19.000 -0.107 0.000 1.118 49 A HN 0.353 nan 8.150 nan 0.000 0.501 50 N N -0.464 117.970 118.700 -0.442 0.000 2.518 50 N HA 0.435 5.176 4.740 0.003 0.000 0.283 50 N C -1.272 174.027 175.510 -0.351 0.000 1.119 50 N CA -0.182 52.546 53.050 -0.536 0.000 0.983 50 N CB 1.560 39.245 38.487 -1.337 0.000 1.139 50 N HN 0.457 nan 8.380 nan 0.000 0.465 51 L N 1.427 122.619 121.223 -0.052 0.000 2.356 51 L HA 0.501 4.842 4.340 0.003 0.000 0.277 51 L C -0.295 176.690 176.870 0.192 0.000 0.996 51 L CA -0.238 54.639 54.840 0.062 0.000 0.822 51 L CB 1.277 43.370 42.059 0.056 0.000 1.256 51 L HN 0.699 nan 8.230 nan 0.000 0.413 52 S N 3.852 119.673 115.700 0.202 0.000 2.685 52 S HA 0.835 5.307 4.470 0.003 0.000 0.282 52 S C -3.043 171.615 174.600 0.097 0.000 1.159 52 S CA -1.608 56.721 58.200 0.214 0.000 0.833 52 S CB 1.776 65.165 63.200 0.314 0.000 1.151 52 S HN 0.382 nan 8.310 nan 0.000 0.485 53 P HA 0.294 nan 4.420 nan 0.000 0.270 53 P C 0.207 177.469 177.300 -0.062 0.000 1.223 53 P CA 0.146 63.265 63.100 0.032 0.000 0.785 53 P CB 0.031 31.768 31.700 0.062 0.000 0.923 54 G N 1.217 109.962 108.800 -0.092 0.000 2.491 54 G HA2 0.238 4.200 3.960 0.003 0.000 0.242 54 G HA3 0.238 4.200 3.960 0.003 0.000 0.242 54 G C -0.595 174.236 174.900 -0.115 0.000 1.266 54 G CA -0.270 44.699 45.100 -0.217 0.000 0.844 54 G HN 0.211 nan 8.290 nan 0.000 0.571 55 F N 0.174 120.137 119.950 0.022 0.000 2.506 55 F HA 0.350 4.879 4.527 0.002 0.000 0.351 55 F C 0.872 176.699 175.800 0.044 0.000 1.136 55 F CA -0.773 57.234 58.000 0.011 0.000 1.298 55 F CB 0.636 39.622 39.000 -0.022 0.000 1.145 55 F HN 0.137 nan 8.300 nan 0.000 0.593 56 I N 2.426 123.149 120.570 0.255 0.000 2.382 56 I HA 0.178 4.349 4.170 0.003 0.000 0.286 56 I C -0.618 175.595 176.117 0.161 0.000 1.002 56 I CA -0.549 60.858 61.300 0.178 0.000 1.135 56 I CB 1.288 39.361 38.000 0.122 0.000 1.288 56 I HN 0.382 nan 8.210 nan 0.000 0.448 57 D N 6.946 127.453 120.400 0.179 0.000 2.396 57 D HA 0.266 4.908 4.640 0.003 0.000 0.225 57 D C 0.747 177.132 176.300 0.142 0.000 1.121 57 D CA -0.165 53.928 54.000 0.154 0.000 0.853 57 D CB 1.230 42.117 40.800 0.146 0.000 1.043 57 D HN 0.455 nan 8.370 nan 0.000 0.500 58 L N 2.380 123.660 121.223 0.096 0.000 2.552 58 L HA 0.058 4.399 4.340 0.003 0.000 0.227 58 L C 0.916 177.840 176.870 0.089 0.000 1.146 58 L CA 0.474 55.324 54.840 0.016 0.000 0.858 58 L CB -0.038 41.959 42.059 -0.104 0.000 0.969 58 L HN 0.399 nan 8.230 nan 0.000 0.451 59 Q N 1.102 121.005 119.800 0.171 0.000 2.483 59 Q HA 0.409 4.750 4.340 0.003 0.000 0.245 59 Q C -1.883 174.221 176.000 0.174 0.000 0.902 59 Q CA -0.369 55.582 55.803 0.247 0.000 0.767 59 Q CB 1.748 30.648 28.738 0.269 0.000 1.341 59 Q HN 0.044 nan 8.270 nan 0.000 0.453 60 L N 4.220 125.539 121.223 0.160 0.000 2.528 60 L HA 0.503 4.845 4.340 0.003 0.000 0.267 60 L C -0.732 176.186 176.870 0.079 0.000 0.961 60 L CA -0.005 54.889 54.840 0.091 0.000 0.866 60 L CB 1.685 43.791 42.059 0.078 0.000 1.248 60 L HN 0.656 nan 8.230 nan 0.000 0.404 61 N N 2.852 121.580 118.700 0.048 0.000 2.409 61 N HA 0.340 5.082 4.740 0.003 0.000 0.174 61 N C 0.470 175.978 175.510 -0.003 0.000 1.037 61 N CA 0.819 53.918 53.050 0.082 0.000 0.898 61 N CB 1.207 39.765 38.487 0.118 0.000 1.010 61 N HN 0.700 nan 8.380 nan 0.000 0.445 62 G N -0.089 108.635 108.800 -0.126 0.000 2.356 62 G HA2 0.465 4.427 3.960 0.003 0.000 0.294 62 G HA3 0.465 4.427 3.960 0.003 0.000 0.294 62 G C -1.485 173.266 174.900 -0.248 0.000 1.423 62 G CA -0.334 44.656 45.100 -0.185 0.000 0.806 62 G HN 0.327 nan 8.290 nan 0.000 0.527 63 C N -2.821 116.330 119.300 -0.249 0.000 3.165 63 C HA 0.765 5.226 4.460 0.003 0.000 0.345 63 C C 1.219 176.080 174.990 -0.215 0.000 1.367 63 C CA 0.068 58.938 59.018 -0.246 0.000 1.205 63 C CB 1.079 28.678 27.740 -0.234 0.000 1.447 63 C HN 2.944 nan 8.230 nan 0.000 0.451 64 G N 0.229 108.912 108.800 -0.194 0.000 2.422 64 G HA2 0.307 4.268 3.960 0.003 0.000 0.301 64 G HA3 0.307 4.268 3.960 0.003 0.000 0.301 64 G C 1.750 176.557 174.900 -0.155 0.000 0.981 64 G CA 1.899 46.901 45.100 -0.163 0.000 0.994 64 G HN 3.321 nan 8.290 nan 0.000 0.514 65 G N -3.351 105.341 108.800 -0.180 0.000 2.234 65 G HA2 0.045 4.007 3.960 0.003 0.000 0.235 65 G HA3 0.045 4.007 3.960 0.003 0.000 0.235 65 G C 0.955 175.758 174.900 -0.162 0.000 0.997 65 G CA 1.159 46.160 45.100 -0.165 0.000 0.623 65 G HN 2.309 nan 8.290 nan 0.000 0.514 66 V N -1.875 117.943 119.914 -0.160 0.000 3.096 66 V HA 0.955 5.077 4.120 0.003 0.000 0.319 66 V C 0.114 176.117 176.094 -0.151 0.000 1.103 66 V CA -1.289 60.937 62.300 -0.125 0.000 1.016 66 V CB 1.923 33.703 31.823 -0.072 0.000 1.090 66 V HN 0.204 nan 8.190 nan 0.000 0.449 67 M N 2.115 121.663 119.600 -0.087 0.000 2.259 67 M HA 0.420 4.901 4.480 0.003 0.000 0.304 67 M C 0.027 176.373 176.300 0.077 0.000 1.019 67 M CA -0.607 54.655 55.300 -0.065 0.000 0.922 67 M CB 1.561 34.106 32.600 -0.092 0.000 1.600 67 M HN 0.927 nan 8.290 nan 0.000 0.433 68 F N 3.239 123.159 119.950 -0.051 0.000 2.126 68 F HA -0.176 4.352 4.527 0.002 0.000 0.299 68 F C 1.544 177.356 175.800 0.019 0.000 1.096 68 F CA 2.092 60.087 58.000 -0.008 0.000 1.255 68 F CB -0.135 38.872 39.000 0.012 0.000 0.997 68 F HN 0.695 nan 8.300 nan 0.000 0.479 69 N N -0.091 118.617 118.700 0.014 0.000 2.272 69 N HA -0.191 4.551 4.740 0.003 0.000 0.185 69 N C 1.387 176.843 175.510 -0.090 0.000 1.014 69 N CA 1.542 54.551 53.050 -0.069 0.000 0.870 69 N CB -0.270 38.301 38.487 0.140 0.000 0.975 69 N HN 0.380 nan 8.380 nan 0.000 0.433 70 D N -0.722 119.660 120.400 -0.031 0.000 2.301 70 D HA 0.007 4.649 4.640 0.003 0.000 0.206 70 D C -0.319 175.954 176.300 -0.044 0.000 0.979 70 D CA 0.579 54.571 54.000 -0.014 0.000 0.874 70 D CB 0.399 41.213 40.800 0.024 0.000 0.968 70 D HN -0.047 nan 8.370 nan 0.000 0.510 71 E N 0.117 120.281 120.200 -0.060 0.000 2.914 71 E HA 0.268 4.619 4.350 0.003 0.000 0.246 71 E C -1.041 175.511 176.600 -0.080 0.000 1.146 71 E CA -0.230 56.143 56.400 -0.044 0.000 0.803 71 E CB 0.292 29.992 29.700 0.000 0.000 1.409 71 E HN 0.166 nan 8.360 nan 0.000 0.392 72 I N 3.392 123.849 120.570 -0.187 0.000 2.268 72 I HA 0.159 4.331 4.170 0.003 0.000 0.298 72 I C 0.207 176.280 176.117 -0.074 0.000 1.185 72 I CA 0.075 61.165 61.300 -0.351 0.000 1.548 72 I CB -0.452 37.289 38.000 -0.432 0.000 1.492 72 I HN 0.307 nan 8.210 nan 0.000 0.711 73 T N 0.369 114.990 114.554 0.112 0.000 2.868 73 T HA 0.582 4.933 4.350 0.003 0.000 0.306 73 T C 0.823 175.653 174.700 0.216 0.000 1.224 73 T CA -0.294 61.891 62.100 0.142 0.000 1.012 73 T CB 1.989 70.910 68.868 0.088 0.000 1.221 73 T HN 0.219 nan 8.240 nan 0.000 0.499 74 A N 0.983 123.915 122.820 0.188 0.000 1.917 74 A HA -0.141 4.180 4.320 0.003 0.000 0.219 74 A C 2.132 179.829 177.584 0.188 0.000 1.182 74 A CA 2.397 54.565 52.037 0.218 0.000 0.633 74 A CB -1.245 17.914 19.000 0.265 0.000 0.819 74 A HN 1.102 nan 8.150 nan 0.000 0.448 75 E N -0.745 119.550 120.200 0.159 0.000 2.153 75 E HA -0.154 4.198 4.350 0.003 0.000 0.194 75 E C 1.727 178.378 176.600 0.085 0.000 0.988 75 E CA 1.789 58.267 56.400 0.130 0.000 0.811 75 E CB -0.664 29.097 29.700 0.102 0.000 0.746 75 E HN 0.437 nan 8.360 nan 0.000 0.466 76 T N 1.166 115.776 114.554 0.094 0.000 2.674 76 T HA -0.102 4.250 4.350 0.003 0.000 0.265 76 T C 1.861 176.564 174.700 0.004 0.000 1.039 76 T CA 1.611 63.761 62.100 0.082 0.000 1.150 76 T CB -0.297 68.686 68.868 0.191 0.000 0.864 76 T HN 0.186 nan 8.240 nan 0.000 0.427 77 I N 1.363 121.894 120.570 -0.065 0.000 2.194 77 I HA -0.251 3.920 4.170 0.003 0.000 0.246 77 I C 2.449 178.383 176.117 -0.306 0.000 1.093 77 I CA 1.679 62.802 61.300 -0.294 0.000 1.355 77 I CB -0.425 37.193 38.000 -0.637 0.000 1.046 77 I HN 0.291 nan 8.210 nan 0.000 0.413 78 D N 0.396 120.684 120.400 -0.187 0.000 2.084 78 D HA -0.177 4.465 4.640 0.003 0.000 0.194 78 D C 2.057 178.386 176.300 0.048 0.000 0.990 78 D CA 1.985 56.031 54.000 0.077 0.000 0.826 78 D CB 0.020 40.979 40.800 0.264 0.000 0.971 78 D HN 0.163 nan 8.370 nan 0.000 0.453 79 T N -0.018 114.537 114.554 0.001 0.000 2.665 79 T HA -0.211 4.140 4.350 0.003 0.000 0.268 79 T C 2.059 176.692 174.700 -0.112 0.000 1.035 79 T CA 1.563 63.639 62.100 -0.040 0.000 1.151 79 T CB -0.336 68.508 68.868 -0.039 0.000 0.862 79 T HN 0.201 nan 8.240 nan 0.000 0.438 80 M N 0.172 119.675 119.600 -0.161 0.000 2.080 80 M HA -0.161 4.321 4.480 0.003 0.000 0.260 80 M C 2.283 178.322 176.300 -0.434 0.000 1.068 80 M CA 1.870 56.977 55.300 -0.321 0.000 1.109 80 M CB -0.420 31.939 32.600 -0.402 0.000 1.342 80 M HN 0.332 nan 8.290 nan 0.000 0.405 81 H N 0.582 119.427 119.070 -0.375 0.000 2.387 81 H HA -0.120 4.438 4.556 0.002 0.000 0.299 81 H C 1.709 176.931 175.328 -0.177 0.000 1.099 81 H CA 1.926 57.829 56.048 -0.242 0.000 1.315 81 H CB 0.111 29.940 29.762 0.112 0.000 1.380 81 H HN 0.265 nan 8.280 nan 0.000 0.513 82 K N -0.482 119.780 120.400 -0.230 0.000 2.167 82 K HA 0.090 4.411 4.320 0.003 0.000 0.203 82 K C 2.359 178.812 176.600 -0.244 0.000 1.052 82 K CA 0.712 56.853 56.287 -0.244 0.000 0.956 82 K CB 0.139 32.577 32.500 -0.103 0.000 0.735 82 K HN 0.338 nan 8.250 nan 0.000 0.451 83 A N 1.817 124.497 122.820 -0.233 0.000 1.897 83 A HA -0.157 4.165 4.320 0.003 0.000 0.215 83 A C 1.699 179.147 177.584 -0.226 0.000 1.181 83 A CA 1.404 53.319 52.037 -0.203 0.000 0.620 83 A CB -0.658 18.226 19.000 -0.194 0.000 0.821 83 A HN 0.321 nan 8.150 nan 0.000 0.443 84 N N 0.077 118.592 118.700 -0.308 0.000 2.091 84 N HA -0.184 4.558 4.740 0.003 0.000 0.193 84 N C 1.572 176.952 175.510 -0.216 0.000 1.021 84 N CA 1.453 54.335 53.050 -0.281 0.000 0.862 84 N CB -0.372 37.884 38.487 -0.384 0.000 1.018 84 N HN 0.445 nan 8.380 nan 0.000 0.429 85 L N 1.113 122.162 121.223 -0.290 0.000 2.127 85 L HA -0.177 4.164 4.340 0.003 0.000 0.211 85 L C 2.034 178.814 176.870 -0.150 0.000 1.089 85 L CA 1.232 55.930 54.840 -0.236 0.000 0.757 85 L CB -0.318 41.574 42.059 -0.277 0.000 0.899 85 L HN 0.187 nan 8.230 nan 0.000 0.434 86 K N -0.197 120.124 120.400 -0.132 0.000 2.283 86 K HA -0.079 4.242 4.320 0.003 0.000 0.202 86 K C 1.424 177.998 176.600 -0.044 0.000 1.048 86 K CA 1.383 57.619 56.287 -0.084 0.000 0.948 86 K CB 0.015 32.466 32.500 -0.081 0.000 0.742 86 K HN 0.331 nan 8.250 nan 0.000 0.458 87 S N -1.422 114.256 115.700 -0.037 0.000 2.711 87 S HA 0.307 4.778 4.470 0.003 0.000 0.247 87 S C 0.860 175.535 174.600 0.125 0.000 1.079 87 S CA -0.115 58.104 58.200 0.032 0.000 1.050 87 S CB 0.865 64.071 63.200 0.011 0.000 0.885 87 S HN 0.347 nan 8.310 nan 0.000 0.498 88 G N 0.486 109.299 108.800 0.021 0.000 2.184 88 G HA2 -0.300 3.662 3.960 0.003 0.000 0.264 88 G HA3 -0.300 3.662 3.960 0.003 0.000 0.264 88 G C 0.318 175.116 174.900 -0.171 0.000 0.975 88 G CA -0.039 44.983 45.100 -0.130 0.000 0.642 88 G HN 0.980 nan 8.290 nan 0.000 0.536 89 C N 2.403 121.725 119.300 0.036 0.000 2.373 89 C HA 0.689 5.150 4.460 0.003 0.000 0.354 89 C C 2.054 177.048 174.990 0.007 0.000 1.249 89 C CA 0.840 59.907 59.018 0.081 0.000 1.784 89 C CB -0.246 27.549 27.740 0.092 0.000 2.408 89 C HN 0.743 nan 8.230 nan 0.000 0.542 90 T N 1.521 116.109 114.554 0.057 0.000 3.022 90 T HA 0.256 4.608 4.350 0.003 0.000 0.250 90 T C 0.540 175.414 174.700 0.289 0.000 1.060 90 T CA 0.045 62.222 62.100 0.129 0.000 1.013 90 T CB 0.045 68.948 68.868 0.058 0.000 0.982 90 T HN 0.567 nan 8.240 nan 0.000 0.508 91 S N 0.668 116.541 115.700 0.289 0.000 2.564 91 S HA 0.795 5.267 4.470 0.003 0.000 0.274 91 S C -1.587 173.249 174.600 0.392 0.000 1.124 91 S CA -1.000 57.380 58.200 0.300 0.000 0.869 91 S CB 1.864 65.142 63.200 0.130 0.000 1.105 91 S HN 0.602 nan 8.310 nan 0.000 0.472 92 F N -0.487 119.484 119.950 0.036 0.000 2.744 92 F HA 0.617 5.145 4.527 0.002 0.000 0.311 92 F C -2.396 173.388 175.800 -0.028 0.000 1.144 92 F CA -1.386 56.618 58.000 0.005 0.000 0.938 92 F CB 0.705 39.704 39.000 -0.002 0.000 1.292 92 F HN 0.346 nan 8.300 nan 0.000 0.444 93 L N 3.735 124.941 121.223 -0.028 0.000 2.262 93 L HA 0.470 4.812 4.340 0.003 0.000 0.288 93 L C -2.378 174.494 176.870 0.003 0.000 1.035 93 L CA -1.947 52.825 54.840 -0.114 0.000 0.820 93 L CB 1.140 43.186 42.059 -0.022 0.000 1.204 93 L HN 0.323 nan 8.230 nan 0.000 0.424 94 P HA 0.063 nan 4.420 nan 0.000 0.267 94 P C -0.551 176.691 177.300 -0.098 0.000 1.205 94 P CA 0.003 62.985 63.100 -0.197 0.000 0.765 94 P CB 0.802 32.065 31.700 -0.729 0.000 0.828 95 T N 4.337 118.924 114.554 0.055 0.000 2.792 95 T HA 0.448 4.799 4.350 0.003 0.000 0.280 95 T C -0.334 174.511 174.700 0.241 0.000 0.990 95 T CA -0.367 61.789 62.100 0.093 0.000 0.960 95 T CB 0.774 69.648 68.868 0.011 0.000 0.939 95 T HN 0.217 nan 8.240 nan 0.000 0.439 96 L N 5.921 127.260 121.223 0.194 0.000 2.319 96 L HA 0.671 5.012 4.340 0.003 0.000 0.281 96 L C -0.220 176.670 176.870 0.033 0.000 1.005 96 L CA -0.768 54.175 54.840 0.172 0.000 0.828 96 L CB 0.461 42.595 42.059 0.125 0.000 1.227 96 L HN 0.730 nan 8.230 nan 0.000 0.415 97 I N 0.631 121.221 120.570 0.034 0.000 3.276 97 I HA 0.420 4.591 4.170 0.003 0.000 0.306 97 I C 0.361 176.443 176.117 -0.059 0.000 1.060 97 I CA -0.477 60.811 61.300 -0.020 0.000 1.133 97 I CB 0.618 38.468 38.000 -0.251 0.000 1.473 97 I HN 0.582 nan 8.210 nan 0.000 0.649 98 T N 2.933 117.514 114.554 0.046 0.000 2.656 98 T HA 0.174 4.526 4.350 0.003 0.000 0.258 98 T C 0.142 174.786 174.700 -0.093 0.000 1.020 98 T CA 0.785 62.887 62.100 0.003 0.000 1.191 98 T CB -1.012 67.954 68.868 0.164 0.000 1.004 98 T HN 0.852 nan 8.240 nan 0.000 0.498 99 S N 1.638 117.192 115.700 -0.244 0.000 2.843 99 S HA 0.719 5.190 4.470 0.003 0.000 0.301 99 S C -0.072 174.038 174.600 -0.817 0.000 1.206 99 S CA -0.890 56.944 58.200 -0.610 0.000 0.875 99 S CB 0.904 63.828 63.200 -0.460 0.000 1.248 99 S HN 0.770 nan 8.310 nan 0.000 0.555 100 S N 0.261 115.272 115.700 -1.149 0.000 2.600 100 S HA 0.266 4.738 4.470 0.003 0.000 0.265 100 S C 0.253 174.678 174.600 -0.292 0.000 1.325 100 S CA -0.073 57.714 58.200 -0.688 0.000 1.002 100 S CB -0.084 62.797 63.200 -0.532 0.000 0.921 100 S HN 0.600 nan 8.310 nan 0.000 0.554 101 D N 1.370 121.692 120.400 -0.129 0.000 2.116 101 D HA -0.130 4.511 4.640 0.003 0.000 0.193 101 D C 1.832 178.083 176.300 -0.082 0.000 0.998 101 D CA 1.931 55.891 54.000 -0.067 0.000 0.836 101 D CB -0.486 40.310 40.800 -0.007 0.000 0.951 101 D HN 0.774 nan 8.370 nan 0.000 0.449 102 E N 0.490 120.638 120.200 -0.086 0.000 2.085 102 E HA -0.128 4.223 4.350 0.003 0.000 0.194 102 E C 1.822 178.357 176.600 -0.108 0.000 0.994 102 E CA 0.866 57.219 56.400 -0.077 0.000 0.801 102 E CB -0.281 29.383 29.700 -0.060 0.000 0.743 102 E HN 0.405 nan 8.360 nan 0.000 0.453 103 N N -0.358 118.242 118.700 -0.168 0.000 2.166 103 N HA -0.133 4.609 4.740 0.003 0.000 0.186 103 N C 1.728 177.143 175.510 -0.159 0.000 1.019 103 N CA 1.060 53.995 53.050 -0.192 0.000 0.856 103 N CB -0.094 38.234 38.487 -0.264 0.000 0.993 103 N HN 0.150 nan 8.380 nan 0.000 0.426 104 M N 0.366 119.884 119.600 -0.137 0.000 2.175 104 M HA -0.095 4.387 4.480 0.003 0.000 0.264 104 M C 1.967 178.238 176.300 -0.047 0.000 1.063 104 M CA 1.363 56.612 55.300 -0.085 0.000 1.119 104 M CB -0.061 32.495 32.600 -0.074 0.000 1.377 104 M HN 0.047 nan 8.290 nan 0.000 0.415 105 R N -0.308 120.164 120.500 -0.046 0.000 2.115 105 R HA -0.107 4.234 4.340 0.003 0.000 0.226 105 R C 2.211 178.498 176.300 -0.021 0.000 1.100 105 R CA 1.089 57.175 56.100 -0.023 0.000 0.980 105 R CB -0.252 30.036 30.300 -0.020 0.000 0.875 105 R HN 0.498 nan 8.270 nan 0.000 0.445 106 Q N 0.095 119.867 119.800 -0.047 0.000 2.079 106 Q HA -0.108 4.234 4.340 0.003 0.000 0.200 106 Q C 2.145 178.129 176.000 -0.027 0.000 0.974 106 Q CA 1.582 57.357 55.803 -0.048 0.000 0.840 106 Q CB -0.031 28.652 28.738 -0.091 0.000 0.898 106 Q HN 0.366 nan 8.270 nan 0.000 0.430 107 A N 0.704 123.495 122.820 -0.048 0.000 1.877 107 A HA -0.197 4.125 4.320 0.003 0.000 0.216 107 A C 1.977 179.648 177.584 0.145 0.000 1.186 107 A CA 1.238 53.309 52.037 0.056 0.000 0.620 107 A CB -0.746 18.279 19.000 0.042 0.000 0.822 107 A HN 0.382 nan 8.150 nan 0.000 0.443 108 I N -0.132 120.484 120.570 0.077 0.000 2.118 108 I HA -0.369 3.802 4.170 0.003 0.000 0.241 108 I C 3.019 179.176 176.117 0.067 0.000 1.070 108 I CA 1.337 62.676 61.300 0.066 0.000 1.327 108 I CB -0.415 37.607 38.000 0.037 0.000 1.034 108 I HN 0.386 nan 8.210 nan 0.000 0.405 109 A N 0.644 123.496 122.820 0.052 0.000 1.883 109 A HA -0.237 4.085 4.320 0.003 0.000 0.217 109 A C 2.546 180.180 177.584 0.083 0.000 1.186 109 A CA 2.179 54.247 52.037 0.052 0.000 0.624 109 A CB -1.053 17.967 19.000 0.034 0.000 0.822 109 A HN 0.469 nan 8.150 nan 0.000 0.444 110 A N -0.337 122.551 122.820 0.114 0.000 1.940 110 A HA 0.110 4.431 4.320 0.003 0.000 0.219 110 A C 2.499 180.192 177.584 0.182 0.000 1.176 110 A CA 2.326 54.465 52.037 0.170 0.000 0.631 110 A CB -0.994 18.154 19.000 0.246 0.000 0.814 110 A HN 1.099 nan 8.150 nan 0.000 0.446 111 A N -0.488 122.429 122.820 0.161 0.000 1.873 111 A HA -0.124 4.198 4.320 0.003 0.000 0.215 111 A C 2.230 179.876 177.584 0.104 0.000 1.186 111 A CA 1.664 53.766 52.037 0.108 0.000 0.616 111 A CB -0.522 18.517 19.000 0.064 0.000 0.823 111 A HN 0.545 nan 8.150 nan 0.000 0.442 112 R N -0.100 120.446 120.500 0.078 0.000 2.094 112 R HA -0.244 4.098 4.340 0.003 0.000 0.239 112 R C 2.251 178.585 176.300 0.057 0.000 1.137 112 R CA 2.143 58.274 56.100 0.052 0.000 0.943 112 R CB -0.364 29.958 30.300 0.037 0.000 0.850 112 R HN 0.746 nan 8.270 nan 0.000 0.433 113 E N -0.817 119.431 120.200 0.080 0.000 2.033 113 E HA -0.298 4.054 4.350 0.003 0.000 0.199 113 E C 1.886 178.551 176.600 0.107 0.000 1.011 113 E CA 1.788 58.237 56.400 0.081 0.000 0.815 113 E CB -0.423 29.336 29.700 0.098 0.000 0.755 113 E HN 0.491 nan 8.360 nan 0.000 0.451 114 Y N 1.061 121.386 120.300 0.041 0.000 2.181 114 Y HA -0.191 4.360 4.550 0.002 0.000 0.288 114 Y C 2.155 178.085 175.900 0.051 0.000 1.146 114 Y CA 2.193 60.336 58.100 0.072 0.000 1.164 114 Y CB -0.030 38.469 38.460 0.065 0.000 0.982 114 Y HN 0.153 nan 8.280 nan 0.000 0.515 115 Q N -0.867 118.978 119.800 0.074 0.000 2.311 115 Q HA -0.004 4.337 4.340 0.003 0.000 0.203 115 Q C 2.303 178.250 176.000 -0.088 0.000 0.954 115 Q CA 0.695 56.484 55.803 -0.024 0.000 0.885 115 Q CB -0.113 28.638 28.738 0.021 0.000 0.963 115 Q HN 0.561 nan 8.270 nan 0.000 0.471 116 A N 1.141 123.914 122.820 -0.079 0.000 2.067 116 A HA -0.169 4.153 4.320 0.003 0.000 0.219 116 A C 1.926 179.402 177.584 -0.179 0.000 1.158 116 A CA 1.314 53.291 52.037 -0.099 0.000 0.661 116 A CB -0.114 18.847 19.000 -0.066 0.000 0.801 116 A HN 0.174 nan 8.150 nan 0.000 0.452 117 K N -2.140 118.090 120.400 -0.284 0.000 2.190 117 K HA 0.106 4.428 4.320 0.003 0.000 0.202 117 K C -0.722 175.463 176.600 -0.692 0.000 1.045 117 K CA 0.297 56.272 56.287 -0.521 0.000 0.976 117 K CB 0.132 32.238 32.500 -0.657 0.000 0.849 117 K HN 0.384 nan 8.250 nan 0.000 0.468 118 Y N 1.648 121.711 120.300 -0.395 0.000 2.376 118 Y HA 0.414 4.966 4.550 0.002 0.000 0.340 118 Y C -2.398 173.339 175.900 -0.273 0.000 0.965 118 Y CA -2.966 54.911 58.100 -0.372 0.000 1.078 118 Y CB 1.638 39.754 38.460 -0.572 0.000 1.193 118 Y HN 0.110 nan 8.280 nan 0.000 0.452 119 P HA 0.247 nan 4.420 nan 0.000 0.287 119 P C -0.572 176.717 177.300 -0.017 0.000 1.279 119 P CA -0.600 62.483 63.100 -0.028 0.000 0.867 119 P CB 1.094 32.780 31.700 -0.024 0.000 1.127 120 N N -0.544 118.144 118.700 -0.021 0.000 2.708 120 N HA -0.197 4.544 4.740 0.003 0.000 0.251 120 N C 0.633 176.140 175.510 -0.004 0.000 1.123 120 N CA 1.013 54.056 53.050 -0.010 0.000 0.739 120 N CB -1.450 37.042 38.487 0.009 0.000 1.113 120 N HN 0.607 nan 8.380 nan 0.000 0.561 121 Q N -0.584 119.194 119.800 -0.036 0.000 2.619 121 Q HA 0.194 4.536 4.340 0.003 0.000 0.195 121 Q C 0.388 176.297 176.000 -0.151 0.000 0.910 121 Q CA 0.148 55.930 55.803 -0.035 0.000 0.862 121 Q CB 0.228 28.830 28.738 -0.227 0.000 1.123 121 Q HN 0.199 nan 8.270 nan 0.000 0.636 122 S N 0.550 116.102 115.700 -0.247 0.000 2.499 122 S HA 0.250 4.722 4.470 0.003 0.000 0.275 122 S C 0.403 174.834 174.600 -0.282 0.000 1.257 122 S CA -0.303 57.538 58.200 -0.600 0.000 1.050 122 S CB 0.269 63.171 63.200 -0.497 0.000 0.937 122 S HN 0.312 nan 8.310 nan 0.000 0.490 123 L N 4.682 125.728 121.223 -0.295 0.000 2.728 123 L HA 0.455 4.796 4.340 0.003 0.000 0.238 123 L C 1.010 177.796 176.870 -0.140 0.000 1.143 123 L CA -0.014 54.730 54.840 -0.160 0.000 0.937 123 L CB -0.362 41.623 42.059 -0.122 0.000 1.225 123 L HN 0.924 nan 8.230 nan 0.000 0.507 124 G N 0.048 108.745 108.800 -0.171 0.000 2.334 124 G HA2 0.046 4.008 3.960 0.003 0.000 0.566 124 G HA3 0.046 4.008 3.960 0.003 0.000 0.566 124 G C -1.506 173.329 174.900 -0.108 0.000 1.413 124 G CA -1.090 43.944 45.100 -0.111 0.000 0.993 124 G HN -0.200 nan 8.290 nan 0.000 0.642 125 L N 1.382 122.579 121.223 -0.044 0.000 2.461 125 L HA 0.413 4.754 4.340 0.003 0.000 0.272 125 L C 0.971 177.884 176.870 0.071 0.000 1.197 125 L CA 0.118 54.966 54.840 0.013 0.000 0.836 125 L CB 0.635 42.734 42.059 0.067 0.000 1.105 125 L HN 0.719 nan 8.230 nan 0.000 0.477 126 H N 4.472 123.526 119.070 -0.026 0.000 2.685 126 H HA 0.371 4.929 4.556 0.003 0.000 0.307 126 H C -1.024 174.324 175.328 0.032 0.000 1.017 126 H CA -0.953 55.084 56.048 -0.018 0.000 1.237 126 H CB 0.713 30.454 29.762 -0.035 0.000 1.409 126 H HN 0.469 nan 8.280 nan 0.000 0.488 127 L N 5.643 126.986 121.223 0.199 0.000 2.312 127 L HA 0.164 4.505 4.340 0.003 0.000 0.287 127 L C 0.428 177.307 176.870 0.016 0.000 1.091 127 L CA 0.039 54.911 54.840 0.053 0.000 0.846 127 L CB 0.650 42.734 42.059 0.042 0.000 1.219 127 L HN 0.631 nan 8.230 nan 0.000 0.439 128 E N 4.145 124.236 120.200 -0.182 0.000 1.986 128 E HA 0.467 4.819 4.350 0.003 0.000 0.264 128 E C 0.190 176.730 176.600 -0.100 0.000 1.023 128 E CA -0.081 56.238 56.400 -0.134 0.000 0.834 128 E CB 0.651 30.218 29.700 -0.222 0.000 1.111 128 E HN 0.776 nan 8.360 nan 0.000 0.417 129 G N 4.725 113.430 108.800 -0.159 0.000 2.612 129 G HA2 -0.153 3.808 3.960 0.003 0.000 0.686 129 G HA3 -0.153 3.808 3.960 0.003 0.000 0.686 129 G C -2.616 172.057 174.900 -0.378 0.000 1.274 129 G CA -0.478 44.468 45.100 -0.258 0.000 0.849 129 G HN 0.438 nan 8.290 nan 0.000 0.595 130 P HA 0.223 nan 4.420 nan 0.000 0.274 130 P C -0.119 176.997 177.300 -0.306 0.000 1.352 130 P CA 0.166 63.024 63.100 -0.403 0.000 0.947 130 P CB 0.114 31.636 31.700 -0.296 0.000 1.437 131 Y N 1.105 121.405 120.300 -0.000 0.000 2.735 131 Y HA 0.258 4.809 4.550 0.002 0.000 0.354 131 Y C 1.241 177.144 175.900 0.006 0.000 1.288 131 Y CA -0.513 57.597 58.100 0.017 0.000 1.836 131 Y CB -1.185 37.298 38.460 0.039 0.000 1.920 131 Y HN -0.142 nan 8.280 nan 0.000 0.438 132 L N 0.090 121.349 121.223 0.060 0.000 2.687 132 L HA 0.492 4.833 4.340 0.003 0.000 0.252 132 L C 0.389 177.297 176.870 0.063 0.000 1.115 132 L CA -1.215 53.646 54.840 0.034 0.000 0.893 132 L CB 0.668 42.675 42.059 -0.088 0.000 1.670 132 L HN 0.174 nan 8.230 nan 0.000 0.531 133 N N -0.302 118.436 118.700 0.064 0.000 2.407 133 N HA 0.124 4.866 4.740 0.003 0.000 0.277 133 N C 0.361 175.906 175.510 0.058 0.000 0.995 133 N CA -0.176 52.910 53.050 0.059 0.000 0.903 133 N CB 2.337 40.859 38.487 0.059 0.000 1.218 133 N HN 0.435 nan 8.380 nan 0.000 0.487 134 V N 5.131 125.073 119.914 0.046 0.000 2.453 134 V HA -0.228 3.893 4.120 0.003 0.000 0.252 134 V C 2.105 178.229 176.094 0.051 0.000 1.068 134 V CA 1.771 64.096 62.300 0.043 0.000 1.070 134 V CB -0.275 31.566 31.823 0.030 0.000 0.664 134 V HN 0.694 nan 8.190 nan 0.000 0.461 135 M N -1.249 118.380 119.600 0.049 0.000 2.557 135 M HA 0.039 4.521 4.480 0.003 0.000 0.259 135 M C 0.874 177.214 176.300 0.067 0.000 1.086 135 M CA 1.211 56.540 55.300 0.049 0.000 1.096 135 M CB -0.404 32.219 32.600 0.038 0.000 1.424 135 M HN 0.162 nan 8.290 nan 0.000 0.488 136 K N 1.833 122.289 120.400 0.093 0.000 3.045 136 K HA 0.181 4.503 4.320 0.003 0.000 0.211 136 K C 0.897 177.639 176.600 0.236 0.000 1.141 136 K CA 0.014 56.377 56.287 0.127 0.000 1.036 136 K CB 0.475 33.035 32.500 0.101 0.000 0.851 136 K HN 0.439 nan 8.250 nan 0.000 0.462 137 K N -0.282 120.229 120.400 0.186 0.000 2.366 137 K HA -0.028 4.294 4.320 0.003 0.000 0.198 137 K C 1.254 178.036 176.600 0.302 0.000 1.044 137 K CA 0.957 57.363 56.287 0.199 0.000 0.973 137 K CB -0.115 32.452 32.500 0.112 0.000 0.767 137 K HN 0.147 nan 8.250 nan 0.000 0.475 138 G N 2.405 111.369 108.800 0.275 0.000 2.700 138 G HA2 -0.403 3.559 3.960 0.003 0.000 0.350 138 G HA3 -0.403 3.559 3.960 0.003 0.000 0.350 138 G C 0.735 175.722 174.900 0.146 0.000 1.250 138 G CA 0.907 46.145 45.100 0.231 0.000 0.978 138 G HN 0.378 nan 8.290 nan 0.000 0.551 139 I N 2.202 122.840 120.570 0.112 0.000 3.428 139 I HA 0.177 4.349 4.170 0.003 0.000 0.286 139 I C 1.300 177.288 176.117 -0.215 0.000 1.287 139 I CA 0.077 61.345 61.300 -0.054 0.000 1.396 139 I CB -0.264 37.693 38.000 -0.072 0.000 1.062 139 I HN 0.399 nan 8.210 nan 0.000 0.471 140 H N 0.156 119.140 119.070 -0.143 0.000 2.790 140 H HA 0.082 4.640 4.556 0.003 0.000 0.358 140 H C 0.478 175.743 175.328 -0.105 0.000 1.103 140 H CA 0.176 56.108 56.048 -0.192 0.000 1.426 140 H CB 0.908 30.527 29.762 -0.239 0.000 1.424 140 H HN 0.068 nan 8.280 nan 0.000 0.599 141 S N 1.633 117.346 115.700 0.022 0.000 2.499 141 S HA 0.087 4.559 4.470 0.003 0.000 0.275 141 S C 1.409 176.022 174.600 0.021 0.000 1.257 141 S CA -0.957 57.259 58.200 0.026 0.000 1.050 141 S CB 0.236 63.496 63.200 0.100 0.000 0.937 141 S HN 0.438 nan 8.310 nan 0.000 0.490 142 V N 4.029 123.930 119.914 -0.022 0.000 2.720 142 V HA -0.070 4.051 4.120 0.003 0.000 0.256 142 V C 1.807 177.845 176.094 -0.093 0.000 1.082 142 V CA 1.483 63.762 62.300 -0.035 0.000 1.101 142 V CB -0.703 31.098 31.823 -0.038 0.000 0.693 142 V HN 0.733 nan 8.190 nan 0.000 0.479 143 D N -0.166 120.117 120.400 -0.196 0.000 2.234 143 D HA -0.021 4.620 4.640 0.003 0.000 0.205 143 D C 1.691 177.675 176.300 -0.527 0.000 0.962 143 D CA 1.251 54.995 54.000 -0.428 0.000 0.855 143 D CB 0.055 40.449 40.800 -0.678 0.000 0.951 143 D HN 0.547 nan 8.370 nan 0.000 0.500 144 F N 0.344 120.283 119.950 -0.019 0.000 2.712 144 F HA 0.290 4.818 4.527 0.002 0.000 0.297 144 F C 1.053 176.840 175.800 -0.022 0.000 1.114 144 F CA -0.608 57.378 58.000 -0.023 0.000 1.305 144 F CB 0.132 39.106 39.000 -0.042 0.000 1.086 144 F HN -0.263 nan 8.300 nan 0.000 0.599 145 I N 4.024 124.664 120.570 0.118 0.000 2.828 145 I HA -0.034 4.138 4.170 0.003 0.000 0.292 145 I C 0.373 176.545 176.117 0.091 0.000 1.206 145 I CA 0.718 62.059 61.300 0.070 0.000 1.420 145 I CB -0.101 37.922 38.000 0.038 0.000 1.368 145 I HN 0.192 nan 8.210 nan 0.000 0.556 146 R N 5.783 126.364 120.500 0.136 0.000 2.764 146 R HA 0.656 4.998 4.340 0.003 0.000 0.270 146 R C -3.164 173.285 176.300 0.250 0.000 1.014 146 R CA -2.145 54.057 56.100 0.171 0.000 0.904 146 R CB 0.717 31.129 30.300 0.186 0.000 1.236 146 R HN 0.086 nan 8.270 nan 0.000 0.466 147 P HA 0.015 nan 4.420 nan 0.000 0.269 147 P C -0.420 176.907 177.300 0.046 0.000 1.209 147 P CA -0.217 62.953 63.100 0.117 0.000 0.776 147 P CB 0.718 32.452 31.700 0.057 0.000 0.876 148 S N 1.452 117.004 115.700 -0.246 0.000 2.549 148 S HA 0.182 4.654 4.470 0.003 0.000 0.286 148 S C -0.035 174.398 174.600 -0.278 0.000 1.314 148 S CA -0.528 57.127 58.200 -0.908 0.000 1.062 148 S CB 0.002 62.736 63.200 -0.776 0.000 0.865 148 S HN 0.556 nan 8.310 nan 0.000 0.498 149 D N 1.260 121.467 120.400 -0.323 0.000 2.350 149 D HA 0.234 4.876 4.640 0.003 0.000 0.245 149 D C -0.199 175.973 176.300 -0.213 0.000 1.036 149 D CA -0.696 53.245 54.000 -0.098 0.000 0.848 149 D CB 1.246 42.038 40.800 -0.013 0.000 1.307 149 D HN 0.333 nan 8.370 nan 0.000 0.469 150 D N 1.399 121.761 120.400 -0.064 0.000 2.149 150 D HA -0.164 4.477 4.640 0.003 0.000 0.194 150 D C 1.673 177.919 176.300 -0.091 0.000 1.001 150 D CA 1.730 55.691 54.000 -0.065 0.000 0.849 150 D CB -0.043 40.795 40.800 0.063 0.000 0.939 150 D HN 0.496 nan 8.370 nan 0.000 0.449 151 T N 0.649 115.174 114.554 -0.048 0.000 2.643 151 T HA -0.176 4.176 4.350 0.003 0.000 0.264 151 T C 1.922 176.602 174.700 -0.034 0.000 1.045 151 T CA 1.382 63.466 62.100 -0.027 0.000 1.155 151 T CB -0.223 68.643 68.868 -0.003 0.000 0.863 151 T HN 0.046 nan 8.240 nan 0.000 0.420 152 M N 0.803 120.387 119.600 -0.027 0.000 2.175 152 M HA 0.031 4.512 4.480 0.003 0.000 0.264 152 M C 1.799 178.082 176.300 -0.028 0.000 1.063 152 M CA 1.199 56.503 55.300 0.007 0.000 1.119 152 M CB -0.513 32.141 32.600 0.090 0.000 1.377 152 M HN 0.092 nan 8.290 nan 0.000 0.415 153 I N 0.486 120.969 120.570 -0.145 0.000 2.163 153 I HA -0.309 3.862 4.170 0.003 0.000 0.243 153 I C 1.771 177.828 176.117 -0.100 0.000 1.085 153 I CA 1.559 62.740 61.300 -0.198 0.000 1.347 153 I CB -1.605 36.064 38.000 -0.551 0.000 1.044 153 I HN 0.294 nan 8.210 nan 0.000 0.408 154 D N 0.444 120.794 120.400 -0.084 0.000 2.104 154 D HA -0.148 4.493 4.640 0.003 0.000 0.194 154 D C 2.141 178.431 176.300 -0.017 0.000 0.994 154 D CA 1.673 55.652 54.000 -0.036 0.000 0.830 154 D CB -0.445 40.340 40.800 -0.024 0.000 0.959 154 D HN 0.266 nan 8.370 nan 0.000 0.452 155 T N 1.447 115.994 114.554 -0.013 0.000 2.665 155 T HA -0.159 4.192 4.350 0.003 0.000 0.268 155 T C 2.238 176.942 174.700 0.006 0.000 1.035 155 T CA 0.872 62.972 62.100 0.000 0.000 1.151 155 T CB -0.370 68.501 68.868 0.005 0.000 0.862 155 T HN 0.172 nan 8.240 nan 0.000 0.438 156 I N 0.677 121.253 120.570 0.011 0.000 2.127 156 I HA -0.240 3.932 4.170 0.003 0.000 0.241 156 I C 2.794 178.920 176.117 0.014 0.000 1.075 156 I CA 1.061 62.373 61.300 0.021 0.000 1.334 156 I CB -0.560 37.463 38.000 0.038 0.000 1.040 156 I HN 0.349 nan 8.210 nan 0.000 0.405 157 C N 0.747 120.050 119.300 0.006 0.000 2.413 157 C HA -0.194 4.267 4.460 0.003 0.000 0.276 157 C C 3.176 178.170 174.990 0.006 0.000 1.236 157 C CA 0.996 60.018 59.018 0.006 0.000 1.735 157 C CB -1.334 26.407 27.740 0.003 0.000 2.031 157 C HN 0.626 nan 8.230 nan 0.000 0.474 158 A N 0.416 123.238 122.820 0.004 0.000 2.019 158 A HA -0.136 4.185 4.320 0.003 0.000 0.219 158 A C 1.611 179.198 177.584 0.006 0.000 1.164 158 A CA 1.530 53.570 52.037 0.004 0.000 0.644 158 A CB -0.412 18.590 19.000 0.003 0.000 0.805 158 A HN 0.740 nan 8.150 nan 0.000 0.449 159 N N -0.082 118.623 118.700 0.008 0.000 2.321 159 N HA 0.011 4.753 4.740 0.003 0.000 0.242 159 N C 1.242 176.757 175.510 0.009 0.000 1.141 159 N CA 0.752 53.808 53.050 0.010 0.000 0.864 159 N CB 0.425 38.920 38.487 0.014 0.000 1.100 159 N HN 0.580 nan 8.380 nan 0.000 0.510 160 S N 0.828 116.531 115.700 0.006 0.000 2.500 160 S HA -0.144 4.328 4.470 0.003 0.000 0.239 160 S C 1.316 175.913 174.600 -0.003 0.000 0.989 160 S CA 0.941 59.142 58.200 0.003 0.000 0.951 160 S CB -0.088 63.114 63.200 0.003 0.000 0.759 160 S HN 0.300 nan 8.310 nan 0.000 0.523 161 D N 1.890 122.288 120.400 -0.003 0.000 2.312 161 D HA -0.071 4.570 4.640 0.003 0.000 0.211 161 D C 1.663 177.957 176.300 -0.009 0.000 0.964 161 D CA 1.193 55.188 54.000 -0.007 0.000 0.877 161 D CB -0.404 40.393 40.800 -0.006 0.000 0.924 161 D HN 0.639 nan 8.370 nan 0.000 0.515 162 V N -2.270 117.642 119.914 -0.003 0.000 3.319 162 V HA 0.387 4.508 4.120 0.003 0.000 0.317 162 V C 0.568 176.659 176.094 -0.005 0.000 1.411 162 V CA -0.599 61.699 62.300 -0.003 0.000 1.112 162 V CB -0.520 31.311 31.823 0.013 0.000 1.031 162 V HN -0.048 nan 8.190 nan 0.000 0.448 163 I N 1.367 121.933 120.570 -0.006 0.000 2.437 163 I HA 0.636 4.808 4.170 0.003 0.000 0.279 163 I C 1.351 177.454 176.117 -0.022 0.000 1.028 163 I CA -0.171 61.128 61.300 -0.002 0.000 1.142 163 I CB 1.678 39.689 38.000 0.018 0.000 1.266 163 I HN 0.087 nan 8.210 nan 0.000 0.461 164 A N 5.762 128.554 122.820 -0.046 0.000 1.929 164 A HA 0.039 4.361 4.320 0.003 0.000 0.216 164 A C 1.010 178.529 177.584 -0.108 0.000 1.176 164 A CA 1.278 53.264 52.037 -0.085 0.000 0.628 164 A CB 0.195 19.122 19.000 -0.121 0.000 0.816 164 A HN 0.638 nan 8.150 nan 0.000 0.444 165 K N -1.007 119.336 120.400 -0.094 0.000 2.557 165 K HA 0.526 4.848 4.320 0.003 0.000 0.261 165 K C -2.259 174.348 176.600 0.011 0.000 0.932 165 K CA -0.455 55.741 56.287 -0.151 0.000 0.829 165 K CB 2.205 34.429 32.500 -0.461 0.000 1.358 165 K HN -0.043 nan 8.250 nan 0.000 0.430 166 V N 2.529 122.463 119.914 0.034 0.000 2.483 166 V HA 0.355 4.477 4.120 0.003 0.000 0.297 166 V C -0.510 175.671 176.094 0.145 0.000 1.027 166 V CA -0.714 61.666 62.300 0.133 0.000 0.855 166 V CB 1.847 33.745 31.823 0.125 0.000 0.995 166 V HN 0.824 nan 8.190 nan 0.000 0.424 167 T N 7.026 121.714 114.554 0.223 0.000 2.799 167 T HA 0.778 5.129 4.350 0.003 0.000 0.286 167 T C -0.435 174.354 174.700 0.148 0.000 0.973 167 T CA -0.270 61.953 62.100 0.204 0.000 1.035 167 T CB 1.048 70.076 68.868 0.267 0.000 0.932 167 T HN 0.610 nan 8.240 nan 0.000 0.469 168 L N 0.087 121.403 121.223 0.155 0.000 2.600 168 L HA 0.998 5.340 4.340 0.003 0.000 0.257 168 L C -1.123 175.828 176.870 0.135 0.000 1.048 168 L CA -1.626 53.309 54.840 0.159 0.000 0.869 168 L CB 1.070 43.265 42.059 0.227 0.000 1.482 168 L HN 0.574 nan 8.230 nan 0.000 0.408 169 A N 0.784 123.679 122.820 0.124 0.000 2.258 169 A HA 0.840 5.161 4.320 0.003 0.000 0.316 169 A C -2.066 175.556 177.584 0.065 0.000 1.279 169 A CA -1.249 50.841 52.037 0.087 0.000 0.876 169 A CB 0.522 19.571 19.000 0.082 0.000 1.170 169 A HN 0.737 nan 8.150 nan 0.000 0.520 170 P HA -0.021 nan 4.420 nan 0.000 0.230 170 P C 0.573 177.862 177.300 -0.019 0.000 1.168 170 P CA 0.637 63.739 63.100 0.004 0.000 0.793 170 P CB 0.436 32.120 31.700 -0.027 0.000 0.851 171 E N 1.706 121.892 120.200 -0.023 0.000 2.113 171 E HA -0.228 4.124 4.350 0.003 0.000 0.210 171 E C 0.873 177.460 176.600 -0.022 0.000 1.040 171 E CA 2.019 58.402 56.400 -0.029 0.000 0.847 171 E CB -1.372 28.319 29.700 -0.015 0.000 0.755 171 E HN 0.501 nan 8.360 nan 0.000 0.459 172 N N -0.084 118.612 118.700 -0.006 0.000 2.282 172 N HA 0.150 4.892 4.740 0.003 0.000 0.240 172 N C -0.624 174.880 175.510 -0.009 0.000 1.182 172 N CA -0.248 52.797 53.050 -0.007 0.000 0.874 172 N CB 0.502 38.992 38.487 0.006 0.000 1.126 172 N HN -0.013 nan 8.380 nan 0.000 0.516 173 N N 0.880 119.571 118.700 -0.015 0.000 2.432 173 N HA 0.249 4.990 4.740 0.003 0.000 0.292 173 N C -0.428 175.030 175.510 -0.087 0.000 1.193 173 N CA -0.526 52.506 53.050 -0.031 0.000 0.878 173 N CB 1.289 39.782 38.487 0.010 0.000 1.252 173 N HN -0.050 nan 8.380 nan 0.000 0.520 174 K N 1.665 121.953 120.400 -0.185 0.000 2.436 174 K HA 0.067 4.389 4.320 0.003 0.000 0.282 174 K C -1.399 175.074 176.600 -0.212 0.000 1.044 174 K CA -1.014 55.096 56.287 -0.296 0.000 1.028 174 K CB 0.660 32.747 32.500 -0.689 0.000 0.919 174 K HN 0.294 nan 8.250 nan 0.000 0.474 175 P HA -0.256 nan 4.420 nan 0.000 0.216 175 P C 0.526 177.789 177.300 -0.062 0.000 1.153 175 P CA 1.263 64.319 63.100 -0.074 0.000 0.858 175 P CB 0.186 31.850 31.700 -0.061 0.000 0.789 176 E N -0.593 119.543 120.200 -0.105 0.000 2.187 176 E HA -0.250 4.101 4.350 0.003 0.000 0.199 176 E C 1.810 178.435 176.600 0.042 0.000 1.004 176 E CA 1.581 57.949 56.400 -0.054 0.000 0.813 176 E CB -1.651 28.002 29.700 -0.077 0.000 0.736 176 E HN 0.570 nan 8.360 nan 0.000 0.468 177 H N 0.057 119.107 119.070 -0.033 0.000 2.462 177 H HA 0.130 4.688 4.556 0.003 0.000 0.292 177 H C 2.237 177.558 175.328 -0.012 0.000 1.049 177 H CA 0.499 56.524 56.048 -0.039 0.000 1.334 177 H CB 0.114 29.824 29.762 -0.086 0.000 1.404 177 H HN 0.077 nan 8.280 nan 0.000 0.544 178 I N 0.978 121.618 120.570 0.118 0.000 2.163 178 I HA -0.225 3.946 4.170 0.003 0.000 0.240 178 I C 2.058 178.218 176.117 0.072 0.000 1.081 178 I CA 1.365 62.717 61.300 0.087 0.000 1.353 178 I CB -0.139 37.900 38.000 0.066 0.000 1.054 178 I HN 0.290 nan 8.210 nan 0.000 0.407 179 E N 0.727 120.961 120.200 0.057 0.000 2.118 179 E HA -0.268 4.083 4.350 0.003 0.000 0.195 179 E C 2.138 178.766 176.600 0.047 0.000 0.992 179 E CA 1.253 57.680 56.400 0.045 0.000 0.804 179 E CB -0.056 29.663 29.700 0.031 0.000 0.741 179 E HN 0.415 nan 8.360 nan 0.000 0.458 180 K N 0.459 120.894 120.400 0.059 0.000 2.031 180 K HA -0.045 4.277 4.320 0.003 0.000 0.205 180 K C 2.189 178.813 176.600 0.039 0.000 1.049 180 K CA 0.662 56.978 56.287 0.048 0.000 0.939 180 K CB -0.029 32.505 32.500 0.058 0.000 0.717 180 K HN 0.053 nan 8.250 nan 0.000 0.438 181 L N 0.571 121.822 121.223 0.046 0.000 2.043 181 L HA -0.234 4.108 4.340 0.003 0.000 0.212 181 L C 2.306 179.198 176.870 0.037 0.000 1.075 181 L CA 1.102 55.967 54.840 0.041 0.000 0.752 181 L CB -0.545 41.548 42.059 0.056 0.000 0.891 181 L HN 0.025 nan 8.230 nan 0.000 0.432 182 V N -0.047 119.893 119.914 0.044 0.000 2.358 182 V HA -0.272 3.850 4.120 0.003 0.000 0.246 182 V C 2.529 178.641 176.094 0.031 0.000 1.047 182 V CA 1.819 64.143 62.300 0.040 0.000 1.035 182 V CB -0.489 31.364 31.823 0.049 0.000 0.658 182 V HN 0.451 nan 8.190 nan 0.000 0.452 183 K N 0.654 121.072 120.400 0.030 0.000 2.209 183 K HA -0.105 4.217 4.320 0.003 0.000 0.204 183 K C 1.750 178.362 176.600 0.019 0.000 1.048 183 K CA 1.452 57.753 56.287 0.024 0.000 0.940 183 K CB -0.184 32.331 32.500 0.024 0.000 0.729 183 K HN 0.452 nan 8.250 nan 0.000 0.451 184 A N 0.108 122.940 122.820 0.019 0.000 2.251 184 A HA 0.249 4.571 4.320 0.003 0.000 0.209 184 A C 1.122 178.712 177.584 0.010 0.000 1.187 184 A CA 0.563 52.608 52.037 0.013 0.000 0.823 184 A CB -0.211 18.797 19.000 0.013 0.000 0.846 184 A HN 0.508 nan 8.150 nan 0.000 0.486 185 G N -0.626 108.181 108.800 0.011 0.000 2.137 185 G HA2 -0.210 3.752 3.960 0.003 0.000 0.237 185 G HA3 -0.210 3.752 3.960 0.003 0.000 0.237 185 G C 0.020 174.918 174.900 -0.002 0.000 1.002 185 G CA 0.306 45.409 45.100 0.005 0.000 0.702 185 G HN 0.458 nan 8.290 nan 0.000 0.515 186 I N 0.276 120.848 120.570 0.003 0.000 2.488 186 I HA 0.412 4.584 4.170 0.003 0.000 0.299 186 I C 0.861 176.974 176.117 -0.006 0.000 0.984 186 I CA -1.101 60.196 61.300 -0.006 0.000 1.250 186 I CB 1.724 39.729 38.000 0.009 0.000 1.389 186 I HN -0.124 nan 8.210 nan 0.000 0.488 187 V N 6.561 126.452 119.914 -0.038 0.000 2.546 187 V HA 0.206 4.327 4.120 0.003 0.000 0.284 187 V C 0.068 176.154 176.094 -0.014 0.000 1.050 187 V CA -0.446 61.833 62.300 -0.035 0.000 0.981 187 V CB 1.600 33.357 31.823 -0.111 0.000 0.990 187 V HN 0.365 nan 8.190 nan 0.000 0.474 188 V N 4.240 124.185 119.914 0.051 0.000 2.398 188 V HA 0.524 4.646 4.120 0.003 0.000 0.286 188 V C 0.090 176.270 176.094 0.145 0.000 1.026 188 V CA -0.215 62.138 62.300 0.089 0.000 0.868 188 V CB 1.720 33.606 31.823 0.106 0.000 0.982 188 V HN 0.852 nan 8.190 nan 0.000 0.443 189 S N 4.620 120.410 115.700 0.150 0.000 2.502 189 S HA 0.625 5.096 4.470 0.003 0.000 0.304 189 S C -0.622 174.105 174.600 0.213 0.000 1.097 189 S CA -0.587 57.752 58.200 0.232 0.000 1.045 189 S CB 1.233 64.578 63.200 0.242 0.000 1.019 189 S HN 0.699 nan 8.310 nan 0.000 0.481 190 I N 4.716 125.426 120.570 0.233 0.000 2.556 190 I HA 0.590 4.762 4.170 0.003 0.000 0.284 190 I C 0.452 176.661 176.117 0.153 0.000 1.114 190 I CA 0.845 62.253 61.300 0.180 0.000 1.418 190 I CB 0.207 38.322 38.000 0.191 0.000 1.394 190 I HN 0.778 nan 8.210 nan 0.000 0.552 191 G N 4.649 113.530 108.800 0.134 0.000 2.601 191 G HA2 0.250 4.211 3.960 0.003 0.000 0.291 191 G HA3 0.250 4.211 3.960 0.003 0.000 0.291 191 G C -0.885 174.112 174.900 0.162 0.000 1.456 191 G CA -0.688 44.482 45.100 0.117 0.000 0.804 191 G HN 0.734 nan 8.290 nan 0.000 0.499 192 H N -1.265 117.868 119.070 0.106 0.000 2.692 192 H HA -0.162 4.396 4.556 0.003 0.000 0.316 192 H C 0.282 175.633 175.328 0.038 0.000 1.176 192 H CA 1.721 57.807 56.048 0.064 0.000 1.142 192 H CB -1.195 28.541 29.762 -0.043 0.000 1.475 192 H HN 0.723 nan 8.280 nan 0.000 0.423 193 T N -0.613 113.994 114.554 0.088 0.000 2.876 193 T HA 0.344 4.696 4.350 0.003 0.000 0.289 193 T C 0.763 175.485 174.700 0.038 0.000 1.014 193 T CA -0.726 61.410 62.100 0.060 0.000 0.986 193 T CB 1.553 70.446 68.868 0.042 0.000 1.021 193 T HN 0.343 nan 8.240 nan 0.000 0.458 194 N N 2.538 121.256 118.700 0.031 0.000 2.279 194 N HA 0.423 5.165 4.740 0.003 0.000 0.226 194 N C 0.302 175.816 175.510 0.006 0.000 1.126 194 N CA -0.226 52.836 53.050 0.021 0.000 0.846 194 N CB 0.175 38.677 38.487 0.025 0.000 1.050 194 N HN 0.809 nan 8.380 nan 0.000 0.502 195 A N 0.132 122.947 122.820 -0.009 0.000 2.498 195 A HA 0.265 4.587 4.320 0.003 0.000 0.239 195 A C 0.893 178.463 177.584 -0.023 0.000 1.068 195 A CA -0.151 51.866 52.037 -0.033 0.000 0.766 195 A CB -0.207 18.748 19.000 -0.075 0.000 1.003 195 A HN 0.466 nan 8.150 nan 0.000 0.497 196 T N 0.048 114.592 114.554 -0.016 0.000 2.766 196 T HA 0.154 4.506 4.350 0.003 0.000 0.295 196 T C 0.936 175.642 174.700 0.011 0.000 1.024 196 T CA 0.596 62.706 62.100 0.018 0.000 1.018 196 T CB 0.103 68.989 68.868 0.030 0.000 1.002 196 T HN 0.700 nan 8.240 nan 0.000 0.532 197 Y N 1.527 121.791 120.300 -0.059 0.000 2.096 197 Y HA -0.258 4.292 4.550 -0.001 0.000 0.278 197 Y C 2.702 178.548 175.900 -0.090 0.000 1.192 197 Y CA 2.452 60.513 58.100 -0.065 0.000 1.143 197 Y CB -0.920 37.522 38.460 -0.031 0.000 0.963 197 Y HN 0.693 nan 8.280 nan 0.000 0.505 198 S N 0.175 115.862 115.700 -0.021 0.000 2.359 198 S HA -0.236 4.235 4.470 0.003 0.000 0.224 198 S C 1.739 176.211 174.600 -0.213 0.000 1.035 198 S CA 1.706 59.828 58.200 -0.130 0.000 1.018 198 S CB -0.362 62.840 63.200 0.004 0.000 0.876 198 S HN 0.622 nan 8.310 nan 0.000 0.448 199 E N 1.197 121.298 120.200 -0.165 0.000 2.072 199 E HA -0.066 4.286 4.350 0.003 0.000 0.191 199 E C 2.353 178.774 176.600 -0.299 0.000 0.985 199 E CA 0.978 57.271 56.400 -0.178 0.000 0.801 199 E CB -0.258 29.374 29.700 -0.114 0.000 0.750 199 E HN 0.507 nan 8.360 nan 0.000 0.452 200 A N 1.539 124.119 122.820 -0.399 0.000 1.933 200 A HA -0.170 4.151 4.320 0.003 0.000 0.218 200 A C 2.047 178.945 177.584 -1.142 0.000 1.175 200 A CA 1.040 52.655 52.037 -0.703 0.000 0.628 200 A CB -0.252 18.401 19.000 -0.579 0.000 0.814 200 A HN 0.023 nan 8.150 nan 0.000 0.444 201 R N -0.203 119.822 120.500 -0.792 0.000 2.073 201 R HA -0.115 4.227 4.340 0.003 0.000 0.234 201 R C 2.168 178.260 176.300 -0.347 0.000 1.134 201 R CA 1.668 57.425 56.100 -0.571 0.000 0.952 201 R CB -0.654 29.333 30.300 -0.522 0.000 0.850 201 R HN 0.629 nan 8.270 nan 0.000 0.433 202 K N 0.891 121.117 120.400 -0.289 0.000 2.074 202 K HA -0.150 4.171 4.320 0.003 0.000 0.209 202 K C 2.125 178.634 176.600 -0.152 0.000 1.048 202 K CA 2.059 58.245 56.287 -0.169 0.000 0.926 202 K CB -0.061 32.353 32.500 -0.143 0.000 0.713 202 K HN 0.221 nan 8.250 nan 0.000 0.444 203 S N -0.503 115.046 115.700 -0.251 0.000 2.461 203 S HA -0.062 4.409 4.470 0.003 0.000 0.228 203 S C 1.744 176.358 174.600 0.024 0.000 1.005 203 S CA 0.338 58.454 58.200 -0.140 0.000 0.942 203 S CB -0.391 62.713 63.200 -0.160 0.000 0.776 203 S HN 0.168 nan 8.310 nan 0.000 0.514 204 F N 2.478 122.403 119.950 -0.041 0.000 2.102 204 F HA 0.110 4.637 4.527 0.000 0.000 0.298 204 F C 2.635 178.422 175.800 -0.022 0.000 1.105 204 F CA 0.577 58.558 58.000 -0.031 0.000 1.239 204 F CB -1.227 37.739 39.000 -0.056 0.000 0.991 204 F HN 0.313 nan 8.300 nan 0.000 0.474 205 E N -0.398 119.884 120.200 0.136 0.000 2.204 205 E HA -0.144 4.208 4.350 0.003 0.000 0.195 205 E C 2.171 178.803 176.600 0.054 0.000 0.990 205 E CA 1.264 57.705 56.400 0.069 0.000 0.821 205 E CB -0.288 29.426 29.700 0.024 0.000 0.750 205 E HN 0.245 nan 8.360 nan 0.000 0.477 206 S N -1.219 114.510 115.700 0.049 0.000 2.489 206 S HA 0.042 4.514 4.470 0.003 0.000 0.228 206 S C 1.340 175.978 174.600 0.063 0.000 0.995 206 S CA 0.757 58.982 58.200 0.041 0.000 0.934 206 S CB 0.584 63.796 63.200 0.021 0.000 0.771 206 S HN 0.536 nan 8.310 nan 0.000 0.522 207 G N 0.590 109.448 108.800 0.096 0.000 2.485 207 G HA2 -0.123 3.839 3.960 0.003 0.000 0.181 207 G HA3 -0.123 3.839 3.960 0.003 0.000 0.181 207 G C 0.120 175.098 174.900 0.130 0.000 0.999 207 G CA -0.658 44.500 45.100 0.096 0.000 0.721 207 G HN 0.400 nan 8.290 nan 0.000 0.486 208 I N 2.847 123.529 120.570 0.187 0.000 2.741 208 I HA 0.181 4.353 4.170 0.003 0.000 0.288 208 I C 1.723 177.950 176.117 0.184 0.000 1.192 208 I CA 1.642 63.086 61.300 0.240 0.000 1.426 208 I CB 0.982 39.198 38.000 0.360 0.000 1.367 208 I HN 0.315 nan 8.210 nan 0.000 0.563 209 T N 2.717 117.358 114.554 0.145 0.000 3.091 209 T HA 0.287 4.639 4.350 0.003 0.000 0.277 209 T C -0.208 174.597 174.700 0.175 0.000 0.996 209 T CA -0.262 61.896 62.100 0.098 0.000 0.897 209 T CB 0.029 68.994 68.868 0.160 0.000 1.109 209 T HN 0.333 nan 8.240 nan 0.000 0.534 210 F N 1.149 121.114 119.950 0.025 0.000 2.613 210 F HA 0.735 5.264 4.527 0.003 0.000 0.314 210 F C -1.493 174.333 175.800 0.044 0.000 1.075 210 F CA -0.996 57.027 58.000 0.039 0.000 0.945 210 F CB 1.897 40.897 39.000 0.001 0.000 1.310 210 F HN 0.169 nan 8.300 nan 0.000 0.467 211 A N 2.257 125.007 122.820 -0.116 0.000 2.359 211 A HA 0.636 4.957 4.320 0.003 0.000 0.303 211 A C -1.174 176.473 177.584 0.105 0.000 1.066 211 A CA -0.564 51.497 52.037 0.040 0.000 0.730 211 A CB 1.142 20.105 19.000 -0.063 0.000 1.211 211 A HN 0.615 nan 8.150 nan 0.000 0.439 212 T N 3.223 117.885 114.554 0.179 0.000 2.749 212 T HA 0.475 4.827 4.350 0.003 0.000 0.295 212 T C -0.174 174.481 174.700 -0.076 0.000 0.936 212 T CA 0.521 62.670 62.100 0.082 0.000 1.060 212 T CB -0.090 68.748 68.868 -0.049 0.000 0.904 212 T HN 1.410 nan 8.240 nan 0.000 0.500 213 H N 0.254 119.444 119.070 0.200 0.000 2.400 213 H HA -0.173 4.384 4.556 0.002 0.000 0.310 213 H C -0.270 175.115 175.328 0.095 0.000 0.923 213 H CA -0.473 55.660 56.048 0.142 0.000 1.024 213 H CB -2.350 27.499 29.762 0.145 0.000 1.611 213 H HN 0.440 nan 8.280 nan 0.000 0.332 214 L N 2.456 123.790 121.223 0.185 0.000 2.678 214 L HA 0.108 4.449 4.340 0.003 0.000 0.285 214 L C 0.643 177.596 176.870 0.137 0.000 1.233 214 L CA 1.416 56.260 54.840 0.005 0.000 0.920 214 L CB -0.747 41.251 42.059 -0.102 0.000 1.176 214 L HN 0.771 nan 8.230 nan 0.000 0.495 215 F N 0.620 120.599 119.950 0.049 0.000 2.344 215 F HA -0.282 4.247 4.527 0.003 0.000 0.567 215 F C 0.810 176.615 175.800 0.008 0.000 0.510 215 F CA 1.096 59.110 58.000 0.023 0.000 1.451 215 F CB -1.539 37.482 39.000 0.035 0.000 2.196 215 F HN 0.660 nan 8.300 nan 0.000 0.256 216 N N 0.621 119.427 118.700 0.176 0.000 2.434 216 N HA 0.558 5.300 4.740 0.003 0.000 0.272 216 N C 0.570 176.036 175.510 -0.073 0.000 1.040 216 N CA 0.279 53.313 53.050 -0.027 0.000 0.956 216 N CB 1.205 39.513 38.487 -0.299 0.000 1.108 216 N HN 0.448 nan 8.380 nan 0.000 0.481 217 A N 2.125 124.903 122.820 -0.071 0.000 2.791 217 A HA -0.215 4.107 4.320 0.003 0.000 0.292 217 A C -0.093 177.468 177.584 -0.037 0.000 1.487 217 A CA 1.263 53.245 52.037 -0.092 0.000 0.760 217 A CB -2.057 16.721 19.000 -0.371 0.000 1.031 217 A HN 0.756 nan 8.150 nan 0.000 0.503 218 M N -2.455 117.151 119.600 0.010 0.000 2.465 218 M HA 0.653 5.135 4.480 0.003 0.000 0.284 218 M C -0.102 176.210 176.300 0.020 0.000 1.212 218 M CA -0.116 55.192 55.300 0.013 0.000 0.910 218 M CB 1.350 33.951 32.600 0.001 0.000 1.725 218 M HN 0.847 nan 8.290 nan 0.000 0.477 219 T N 1.016 115.578 114.554 0.013 0.000 2.831 219 T HA 0.298 4.650 4.350 0.003 0.000 0.291 219 T C -2.255 172.454 174.700 0.014 0.000 0.981 219 T CA -0.701 61.410 62.100 0.019 0.000 1.174 219 T CB -0.530 68.347 68.868 0.015 0.000 0.929 219 T HN 0.547 nan 8.240 nan 0.000 0.532 220 P HA 0.208 nan 4.420 nan 0.000 0.279 220 P C -0.363 176.964 177.300 0.045 0.000 1.282 220 P CA -1.029 62.111 63.100 0.066 0.000 0.788 220 P CB 0.754 32.522 31.700 0.113 0.000 1.139 221 M N 1.547 121.186 119.600 0.066 0.000 2.105 221 M HA 0.284 4.766 4.480 0.003 0.000 0.350 221 M C -0.543 175.796 176.300 0.064 0.000 1.308 221 M CA -0.379 54.957 55.300 0.060 0.000 1.108 221 M CB -0.081 32.575 32.600 0.093 0.000 1.622 221 M HN 0.170 nan 8.290 nan 0.000 0.468 222 V N 2.703 122.639 119.914 0.038 0.000 3.046 222 V HA 0.778 4.899 4.120 0.003 0.000 0.316 222 V C 0.967 177.068 176.094 0.012 0.000 1.104 222 V CA -0.143 62.174 62.300 0.030 0.000 1.006 222 V CB 0.850 32.689 31.823 0.025 0.000 1.058 222 V HN 0.893 nan 8.190 nan 0.000 0.440 223 G N 0.730 109.535 108.800 0.009 0.000 2.574 223 G HA2 -0.244 3.718 3.960 0.003 0.000 0.220 223 G HA3 -0.244 3.718 3.960 0.003 0.000 0.220 223 G C 1.347 176.236 174.900 -0.018 0.000 1.173 223 G CA 1.416 46.514 45.100 -0.002 0.000 0.772 223 G HN 0.799 nan 8.290 nan 0.000 0.585 224 R N -0.487 120.004 120.500 -0.015 0.000 2.362 224 R HA 0.229 4.571 4.340 0.003 0.000 0.227 224 R C -0.161 176.124 176.300 -0.026 0.000 0.905 224 R CA 0.060 56.146 56.100 -0.023 0.000 1.067 224 R CB 0.622 30.915 30.300 -0.012 0.000 1.078 224 R HN 0.244 nan 8.270 nan 0.000 0.516 225 E N 0.102 120.291 120.200 -0.019 0.000 2.460 225 E HA 0.220 4.572 4.350 0.003 0.000 0.249 225 E C -2.338 174.259 176.600 -0.004 0.000 0.962 225 E CA -2.441 53.955 56.400 -0.007 0.000 0.787 225 E CB 1.440 31.149 29.700 0.015 0.000 1.341 225 E HN -0.204 nan 8.360 nan 0.000 0.407 226 P HA 0.037 nan 4.420 nan 0.000 0.220 226 P C 0.480 177.816 177.300 0.061 0.000 1.148 226 P CA 1.403 64.487 63.100 -0.026 0.000 0.803 226 P CB 0.139 31.723 31.700 -0.194 0.000 0.782 227 G N -1.230 107.636 108.800 0.110 0.000 2.645 227 G HA2 -0.296 3.665 3.960 0.003 0.000 0.246 227 G HA3 -0.296 3.665 3.960 0.003 0.000 0.246 227 G C 0.920 175.867 174.900 0.078 0.000 1.322 227 G CA -0.143 45.007 45.100 0.083 0.000 0.898 227 G HN 0.081 nan 8.290 nan 0.000 0.573 228 V N 0.133 120.048 119.914 0.002 0.000 2.379 228 V HA -0.152 3.970 4.120 0.003 0.000 0.245 228 V C 3.068 179.117 176.094 -0.075 0.000 1.044 228 V CA 2.266 64.548 62.300 -0.030 0.000 1.036 228 V CB -0.568 31.235 31.823 -0.035 0.000 0.664 228 V HN 0.685 nan 8.190 nan 0.000 0.453 229 V N 0.986 120.794 119.914 -0.176 0.000 2.233 229 V HA -0.256 3.865 4.120 0.003 0.000 0.247 229 V C 2.696 178.525 176.094 -0.442 0.000 1.050 229 V CA 2.463 64.497 62.300 -0.443 0.000 1.010 229 V CB -1.557 29.969 31.823 -0.496 0.000 0.637 229 V HN 0.602 nan 8.190 nan 0.000 0.444 230 G N -0.536 108.178 108.800 -0.143 0.000 2.513 230 G HA2 -0.303 3.658 3.960 0.003 0.000 0.219 230 G HA3 -0.303 3.658 3.960 0.003 0.000 0.219 230 G C 1.774 176.817 174.900 0.239 0.000 1.160 230 G CA 1.411 46.552 45.100 0.067 0.000 0.767 230 G HN 0.666 nan 8.290 nan 0.000 0.571 231 A N 0.740 123.745 122.820 0.309 0.000 1.883 231 A HA -0.031 4.291 4.320 0.003 0.000 0.217 231 A C 2.437 180.186 177.584 0.275 0.000 1.186 231 A CA 1.558 53.764 52.037 0.281 0.000 0.624 231 A CB -0.421 18.591 19.000 0.020 0.000 0.822 231 A HN 0.399 nan 8.150 nan 0.000 0.444 232 I N -1.706 118.941 120.570 0.127 0.000 2.163 232 I HA -0.317 3.855 4.170 0.003 0.000 0.243 232 I C 2.356 178.502 176.117 0.049 0.000 1.085 232 I CA 1.601 62.892 61.300 -0.016 0.000 1.347 232 I CB -0.506 37.396 38.000 -0.163 0.000 1.044 232 I HN 0.459 nan 8.210 nan 0.000 0.408 233 Y N -0.312 119.982 120.300 -0.011 0.000 2.384 233 Y HA -0.282 4.268 4.550 0.001 0.000 0.289 233 Y C 1.866 177.772 175.900 0.009 0.000 1.152 233 Y CA 0.535 58.626 58.100 -0.016 0.000 1.258 233 Y CB -0.133 38.328 38.460 0.002 0.000 0.979 233 Y HN 0.234 nan 8.280 nan 0.000 0.549 234 D N -0.844 119.693 120.400 0.228 0.000 2.398 234 D HA 0.049 4.690 4.640 0.003 0.000 0.210 234 D C -0.502 175.869 176.300 0.118 0.000 1.094 234 D CA 0.333 54.446 54.000 0.188 0.000 0.839 234 D CB 0.395 41.381 40.800 0.311 0.000 0.963 234 D HN -0.110 nan 8.370 nan 0.000 0.506 235 T N 1.471 116.054 114.554 0.048 0.000 2.864 235 T HA 0.249 4.601 4.350 0.003 0.000 0.310 235 T C -2.022 172.591 174.700 -0.145 0.000 1.040 235 T CA -1.260 60.814 62.100 -0.044 0.000 0.977 235 T CB 2.215 71.023 68.868 -0.101 0.000 0.976 235 T HN -0.092 nan 8.240 nan 0.000 0.459 236 P HA 0.023 nan 4.420 nan 0.000 0.225 236 P C 0.802 177.956 177.300 -0.244 0.000 1.156 236 P CA 0.772 63.772 63.100 -0.167 0.000 0.787 236 P CB 0.482 32.110 31.700 -0.121 0.000 0.802 237 E N -0.600 119.463 120.200 -0.228 0.000 2.435 237 E HA 0.027 4.378 4.350 0.003 0.000 0.195 237 E C 0.369 176.780 176.600 -0.314 0.000 1.029 237 E CA 0.217 56.478 56.400 -0.232 0.000 0.865 237 E CB -0.336 29.283 29.700 -0.136 0.000 0.833 237 E HN 0.073 nan 8.360 nan 0.000 0.510 238 V N 2.106 121.774 119.914 -0.410 0.000 2.406 238 V HA 0.117 4.239 4.120 0.003 0.000 0.272 238 V C -0.212 175.633 176.094 -0.416 0.000 1.043 238 V CA -0.618 61.415 62.300 -0.446 0.000 0.915 238 V CB -0.039 31.317 31.823 -0.779 0.000 0.988 238 V HN 0.088 nan 8.190 nan 0.000 0.466 239 Y N 2.658 122.756 120.300 -0.337 0.000 2.357 239 Y HA 0.502 5.055 4.550 0.005 0.000 0.340 239 Y C 0.679 176.146 175.900 -0.722 0.000 1.260 239 Y CA 0.305 58.135 58.100 -0.450 0.000 1.425 239 Y CB 0.826 39.050 38.460 -0.394 0.000 1.326 239 Y HN 0.709 nan 8.280 nan 0.000 0.580 240 A N 1.040 123.582 122.820 -0.463 0.000 2.427 240 A HA 0.652 4.973 4.320 0.003 0.000 0.298 240 A C -0.276 177.130 177.584 -0.297 0.000 1.036 240 A CA -0.286 51.464 52.037 -0.478 0.000 0.701 240 A CB 0.655 19.521 19.000 -0.224 0.000 1.250 240 A HN 0.880 nan 8.150 nan 0.000 0.412 241 G N 0.511 109.187 108.800 -0.206 0.000 2.395 241 G HA2 0.560 4.522 3.960 0.003 0.000 0.283 241 G HA3 0.560 4.522 3.960 0.003 0.000 0.283 241 G C -0.555 174.441 174.900 0.160 0.000 1.178 241 G CA -0.294 44.895 45.100 0.149 0.000 0.837 241 G HN 1.025 nan 8.290 nan 0.000 0.518 242 I N 1.039 121.714 120.570 0.176 0.000 2.752 242 I HA 0.471 4.643 4.170 0.003 0.000 0.295 242 I C -1.090 175.115 176.117 0.146 0.000 1.219 242 I CA -1.225 60.185 61.300 0.184 0.000 1.030 242 I CB 2.210 40.327 38.000 0.196 0.000 1.259 242 I HN 0.330 nan 8.210 nan 0.000 0.423 243 I N 7.024 127.665 120.570 0.120 0.000 2.321 243 I HA 0.455 4.626 4.170 0.003 0.000 0.291 243 I C 0.322 176.472 176.117 0.055 0.000 0.998 243 I CA -0.272 61.048 61.300 0.034 0.000 1.227 243 I CB 1.791 39.700 38.000 -0.152 0.000 1.368 243 I HN 0.647 nan 8.210 nan 0.000 0.466 244 A N 4.477 127.333 122.820 0.061 0.000 3.232 244 A HA 0.285 4.607 4.320 0.003 0.000 0.312 244 A C 0.470 178.111 177.584 0.094 0.000 1.185 244 A CA -0.537 51.566 52.037 0.109 0.000 1.011 244 A CB -0.525 18.567 19.000 0.153 0.000 1.096 244 A HN 0.776 nan 8.150 nan 0.000 0.543 245 D N -0.943 119.476 120.400 0.031 0.000 2.346 245 D HA 0.226 4.868 4.640 0.003 0.000 0.206 245 D C 1.241 177.354 176.300 -0.311 0.000 1.001 245 D CA 0.930 54.934 54.000 0.007 0.000 0.871 245 D CB -0.009 40.916 40.800 0.209 0.000 0.943 245 D HN 0.892 nan 8.370 nan 0.000 0.518 246 G N -0.451 108.057 108.800 -0.487 0.000 2.194 246 G HA2 -0.296 3.665 3.960 0.003 0.000 0.236 246 G HA3 -0.296 3.665 3.960 0.003 0.000 0.236 246 G C 0.601 175.035 174.900 -0.777 0.000 0.987 246 G CA 0.284 44.829 45.100 -0.925 0.000 0.635 246 G HN 0.315 nan 8.290 nan 0.000 0.520 247 F N -0.714 119.151 119.950 -0.142 0.000 2.553 247 F HA 0.362 4.890 4.527 0.003 0.000 0.282 247 F C 2.234 177.953 175.800 -0.135 0.000 1.089 247 F CA 1.047 58.973 58.000 -0.124 0.000 1.411 247 F CB -0.337 38.614 39.000 -0.082 0.000 1.125 247 F HN 0.185 nan 8.300 nan 0.000 0.610 248 H N -0.685 118.418 119.070 0.056 0.000 2.403 248 H HA 0.219 4.777 4.556 0.002 0.000 0.298 248 H C -0.298 175.001 175.328 -0.048 0.000 1.059 248 H CA 1.142 57.203 56.048 0.022 0.000 1.363 248 H CB 0.264 30.055 29.762 0.049 0.000 1.410 248 H HN -0.164 nan 8.280 nan 0.000 0.528 249 V N 0.800 120.710 119.914 -0.007 0.000 2.733 249 V HA 0.062 4.183 4.120 0.003 0.000 0.306 249 V C -0.633 175.291 176.094 -0.284 0.000 1.084 249 V CA -1.319 60.910 62.300 -0.119 0.000 0.905 249 V CB 2.269 34.092 31.823 -0.001 0.000 1.010 249 V HN 0.220 nan 8.190 nan 0.000 0.424 250 D N 2.373 122.599 120.400 -0.290 0.000 2.458 250 D HA -0.000 4.641 4.640 0.003 0.000 0.243 250 D C 0.574 176.744 176.300 -0.218 0.000 1.146 250 D CA 0.360 54.183 54.000 -0.296 0.000 0.877 250 D CB 0.903 41.585 40.800 -0.197 0.000 1.176 250 D HN 0.512 nan 8.370 nan 0.000 0.461 251 Y N 2.639 122.893 120.300 -0.077 0.000 2.241 251 Y HA -0.225 4.326 4.550 0.002 0.000 0.286 251 Y C 2.418 178.309 175.900 -0.016 0.000 1.166 251 Y CA 1.282 59.359 58.100 -0.039 0.000 1.203 251 Y CB -0.833 37.607 38.460 -0.033 0.000 0.977 251 Y HN 0.584 nan 8.280 nan 0.000 0.529 252 A N 0.361 123.250 122.820 0.116 0.000 1.940 252 A HA -0.226 4.095 4.320 0.003 0.000 0.219 252 A C 2.154 179.772 177.584 0.057 0.000 1.176 252 A CA 1.935 54.014 52.037 0.070 0.000 0.631 252 A CB -0.636 18.383 19.000 0.031 0.000 0.814 252 A HN 0.448 nan 8.150 nan 0.000 0.446 253 N N 0.107 118.806 118.700 -0.001 0.000 2.188 253 N HA -0.067 4.674 4.740 0.003 0.000 0.184 253 N C 1.622 177.235 175.510 0.172 0.000 1.018 253 N CA 1.439 54.493 53.050 0.008 0.000 0.858 253 N CB -0.430 37.854 38.487 -0.339 0.000 0.989 253 N HN 0.598 nan 8.380 nan 0.000 0.426 254 I N 0.837 121.503 120.570 0.160 0.000 2.226 254 I HA -0.222 3.950 4.170 0.003 0.000 0.245 254 I C 2.598 178.839 176.117 0.205 0.000 1.100 254 I CA 0.831 62.264 61.300 0.222 0.000 1.374 254 I CB -0.185 37.946 38.000 0.219 0.000 1.057 254 I HN 0.072 nan 8.210 nan 0.000 0.413 255 R N 1.546 122.143 120.500 0.161 0.000 2.081 255 R HA -0.163 4.179 4.340 0.003 0.000 0.235 255 R C 2.287 178.666 176.300 0.132 0.000 1.131 255 R CA 1.658 57.839 56.100 0.134 0.000 0.960 255 R CB -0.239 30.118 30.300 0.095 0.000 0.856 255 R HN 0.282 nan 8.270 nan 0.000 0.436 256 I N 0.572 121.209 120.570 0.111 0.000 2.252 256 I HA -0.203 3.969 4.170 0.003 0.000 0.245 256 I C 2.529 178.652 176.117 0.010 0.000 1.102 256 I CA 1.188 62.520 61.300 0.054 0.000 1.385 256 I CB -0.336 37.704 38.000 0.067 0.000 1.064 256 I HN 0.317 nan 8.210 nan 0.000 0.414 257 A N -0.129 122.771 122.820 0.134 0.000 1.902 257 A HA -0.286 4.036 4.320 0.003 0.000 0.217 257 A C 2.350 179.978 177.584 0.075 0.000 1.181 257 A CA 1.717 53.841 52.037 0.145 0.000 0.623 257 A CB -1.050 18.171 19.000 0.368 0.000 0.818 257 A HN 0.518 nan 8.150 nan 0.000 0.443 258 H N -0.023 119.077 119.070 0.050 0.000 2.357 258 H HA -0.044 4.515 4.556 0.004 0.000 0.301 258 H C 1.828 177.150 175.328 -0.011 0.000 1.082 258 H CA 1.802 57.870 56.048 0.034 0.000 1.342 258 H CB 0.008 29.806 29.762 0.060 0.000 1.389 258 H HN 0.477 nan 8.280 nan 0.000 0.511 259 K N 0.046 120.411 120.400 -0.059 0.000 2.147 259 K HA -0.080 4.242 4.320 0.003 0.000 0.205 259 K C 2.276 178.763 176.600 -0.190 0.000 1.049 259 K CA 1.255 57.467 56.287 -0.124 0.000 0.936 259 K CB 0.213 32.687 32.500 -0.044 0.000 0.722 259 K HN 0.335 nan 8.250 nan 0.000 0.446 260 I N 0.435 120.873 120.570 -0.220 0.000 2.339 260 I HA -0.179 3.992 4.170 0.003 0.000 0.245 260 I C 2.137 178.126 176.117 -0.213 0.000 1.096 260 I CA 0.883 62.032 61.300 -0.251 0.000 1.408 260 I CB 0.026 37.755 38.000 -0.452 0.000 1.092 260 I HN -0.034 nan 8.210 nan 0.000 0.423 261 K N 0.874 121.154 120.400 -0.201 0.000 2.284 261 K HA 0.154 4.476 4.320 0.003 0.000 0.198 261 K C 1.395 177.833 176.600 -0.269 0.000 1.048 261 K CA 0.788 56.966 56.287 -0.181 0.000 0.987 261 K CB -0.163 32.288 32.500 -0.081 0.000 0.800 261 K HN 0.389 nan 8.250 nan 0.000 0.486 262 G N 2.792 111.356 108.800 -0.393 0.000 2.698 262 G HA2 -0.428 3.533 3.960 0.003 0.000 0.337 262 G HA3 -0.428 3.533 3.960 0.003 0.000 0.337 262 G C 0.783 175.474 174.900 -0.349 0.000 1.286 262 G CA 1.208 46.023 45.100 -0.476 0.000 1.000 262 G HN 0.515 nan 8.290 nan 0.000 0.547 263 E N 0.363 120.279 120.200 -0.472 0.000 2.516 263 E HA 0.096 4.448 4.350 0.003 0.000 0.199 263 E C 1.870 177.994 176.600 -0.792 0.000 1.069 263 E CA 1.213 56.989 56.400 -1.040 0.000 0.876 263 E CB 0.011 29.156 29.700 -0.925 0.000 0.843 263 E HN 0.341 nan 8.360 nan 0.000 0.530 264 K N 0.338 120.448 120.400 -0.485 0.000 2.444 264 K HA 0.188 4.509 4.320 0.003 0.000 0.193 264 K C -0.172 176.355 176.600 -0.123 0.000 1.024 264 K CA -0.077 55.940 56.287 -0.450 0.000 1.077 264 K CB 0.199 32.377 32.500 -0.538 0.000 0.833 264 K HN 0.109 nan 8.250 nan 0.000 0.517 265 L N 0.779 121.996 121.223 -0.009 0.000 2.276 265 L HA 0.313 4.654 4.340 0.003 0.000 0.286 265 L C -0.993 176.040 176.870 0.271 0.000 1.061 265 L CA -0.427 54.494 54.840 0.134 0.000 0.807 265 L CB 1.218 43.402 42.059 0.209 0.000 1.177 265 L HN -0.233 nan 8.230 nan 0.000 0.429 266 V N 5.801 125.849 119.914 0.223 0.000 2.604 266 V HA 0.381 4.503 4.120 0.003 0.000 0.305 266 V C -0.464 175.749 176.094 0.198 0.000 1.043 266 V CA -0.923 61.535 62.300 0.263 0.000 0.888 266 V CB 1.861 33.869 31.823 0.308 0.000 0.995 266 V HN 0.415 nan 8.190 nan 0.000 0.429 267 L N 5.902 127.216 121.223 0.151 0.000 2.313 267 L HA 0.491 4.832 4.340 0.003 0.000 0.282 267 L C 0.152 177.081 176.870 0.099 0.000 1.092 267 L CA 0.504 55.396 54.840 0.087 0.000 0.831 267 L CB 1.062 43.117 42.059 -0.005 0.000 1.159 267 L HN 0.648 nan 8.230 nan 0.000 0.442 268 V N 1.039 121.019 119.914 0.111 0.000 3.113 268 V HA 0.771 4.893 4.120 0.003 0.000 0.316 268 V C 0.660 176.793 176.094 0.065 0.000 1.125 268 V CA 0.051 62.418 62.300 0.111 0.000 1.026 268 V CB 1.535 33.460 31.823 0.169 0.000 1.080 268 V HN 0.782 nan 8.190 nan 0.000 0.444 269 T N -3.501 111.087 114.554 0.057 0.000 3.042 269 T HA 0.141 4.492 4.350 0.003 0.000 0.245 269 T C 0.869 175.588 174.700 0.032 0.000 1.029 269 T CA 1.115 63.231 62.100 0.027 0.000 1.120 269 T CB -0.400 68.473 68.868 0.009 0.000 0.917 269 T HN 1.277 nan 8.240 nan 0.000 0.467 270 D N 1.605 122.054 120.400 0.081 0.000 2.772 270 D HA -0.131 4.511 4.640 0.003 0.000 0.233 270 D C 0.151 176.501 176.300 0.083 0.000 1.143 270 D CA 0.594 54.668 54.000 0.123 0.000 0.700 270 D CB -1.422 39.474 40.800 0.160 0.000 1.076 270 D HN 0.920 nan 8.370 nan 0.000 0.430 271 A N -0.495 122.340 122.820 0.025 0.000 2.313 271 A HA 0.710 5.032 4.320 0.003 0.000 0.261 271 A C 1.068 178.574 177.584 -0.130 0.000 1.090 271 A CA 0.567 52.582 52.037 -0.036 0.000 0.807 271 A CB 0.780 19.745 19.000 -0.059 0.000 1.055 271 A HN 0.559 nan 8.150 nan 0.000 0.492 272 T N -3.163 111.235 114.554 -0.260 0.000 2.645 272 T HA 0.627 4.979 4.350 0.003 0.000 0.273 272 T C 1.143 175.467 174.700 -0.626 0.000 0.960 272 T CA 0.058 61.810 62.100 -0.581 0.000 1.051 272 T CB 0.855 69.159 68.868 -0.940 0.000 1.366 272 T HN 1.298 nan 8.240 nan 0.000 0.536 273 A N 0.476 122.739 122.820 -0.928 0.000 1.972 273 A HA 0.145 4.467 4.320 0.003 0.000 0.219 273 A C -0.474 176.875 177.584 -0.391 0.000 1.169 273 A CA 1.392 53.088 52.037 -0.569 0.000 0.635 273 A CB -2.017 16.681 19.000 -0.503 0.000 0.810 273 A HN 0.691 nan 8.150 nan 0.000 0.446 274 P HA 0.060 nan 4.420 nan 0.000 0.230 274 P C 0.382 177.578 177.300 -0.174 0.000 1.158 274 P CA 1.041 64.005 63.100 -0.227 0.000 0.769 274 P CB -0.158 31.504 31.700 -0.064 0.000 0.807 275 A N 0.484 123.211 122.820 -0.155 0.000 2.476 275 A HA 0.459 4.780 4.320 0.003 0.000 0.275 275 A C 1.540 179.051 177.584 -0.121 0.000 1.133 275 A CA 0.465 52.444 52.037 -0.097 0.000 0.797 275 A CB -1.390 17.555 19.000 -0.091 0.000 1.081 275 A HN 0.338 nan 8.150 nan 0.000 0.510 276 G N 0.913 109.654 108.800 -0.097 0.000 2.162 276 G HA2 0.180 4.142 3.960 0.003 0.000 0.260 276 G HA3 0.180 4.142 3.960 0.003 0.000 0.260 276 G C 0.338 175.165 174.900 -0.121 0.000 0.976 276 G CA 0.496 45.535 45.100 -0.101 0.000 0.655 276 G HN 2.268 nan 8.290 nan 0.000 0.533 277 A N -0.622 122.106 122.820 -0.153 0.000 2.475 277 A HA 0.781 5.103 4.320 0.003 0.000 0.301 277 A C -0.306 177.151 177.584 -0.211 0.000 1.059 277 A CA -0.189 51.751 52.037 -0.163 0.000 0.710 277 A CB 1.397 20.299 19.000 -0.164 0.000 1.288 277 A HN 0.377 nan 8.150 nan 0.000 0.408 278 E N 2.204 122.295 120.200 -0.181 0.000 2.130 278 E HA 0.529 4.881 4.350 0.003 0.000 0.284 278 E C -0.717 175.769 176.600 -0.191 0.000 1.018 278 E CA -0.160 56.113 56.400 -0.211 0.000 0.817 278 E CB 0.463 30.080 29.700 -0.138 0.000 1.078 278 E HN 0.688 nan 8.360 nan 0.000 0.396 279 M N 2.227 121.680 119.600 -0.245 0.000 2.465 279 M HA 0.295 4.776 4.480 0.003 0.000 0.284 279 M C -0.669 175.615 176.300 -0.027 0.000 1.212 279 M CA -0.794 54.425 55.300 -0.134 0.000 0.910 279 M CB 1.825 34.344 32.600 -0.135 0.000 1.725 279 M HN 0.209 nan 8.290 nan 0.000 0.477 280 D N 0.972 121.418 120.400 0.077 0.000 2.162 280 D HA 0.083 4.725 4.640 0.003 0.000 0.203 280 D C -0.345 176.189 176.300 0.390 0.000 0.967 280 D CA 2.122 56.276 54.000 0.257 0.000 0.840 280 D CB 0.305 41.279 40.800 0.291 0.000 0.972 280 D HN 0.613 nan 8.370 nan 0.000 0.482 281 Y N -1.897 118.463 120.300 0.100 0.000 2.677 281 Y HA 0.455 5.007 4.550 0.002 0.000 0.334 281 Y C -1.703 174.224 175.900 0.045 0.000 1.196 281 Y CA -1.988 56.096 58.100 -0.026 0.000 1.059 281 Y CB 0.324 38.588 38.460 -0.326 0.000 1.315 281 Y HN -0.143 nan 8.280 nan 0.000 0.455 282 F N 0.693 120.572 119.950 -0.119 0.000 2.640 282 F HA 0.891 5.419 4.527 0.002 0.000 0.324 282 F C -1.450 174.342 175.800 -0.012 0.000 1.077 282 F CA -1.652 56.229 58.000 -0.199 0.000 0.965 282 F CB 1.313 40.191 39.000 -0.203 0.000 1.351 282 F HN 0.358 nan 8.300 nan 0.000 0.487 283 I N 2.155 122.807 120.570 0.137 0.000 2.385 283 I HA 0.287 4.459 4.170 0.003 0.000 0.294 283 I C -1.056 175.215 176.117 0.256 0.000 0.988 283 I CA -0.304 61.070 61.300 0.123 0.000 1.265 283 I CB 1.201 39.270 38.000 0.116 0.000 1.388 283 I HN 0.766 nan 8.210 nan 0.000 0.480 284 F N 6.182 126.145 119.950 0.022 0.000 2.686 284 F HA 0.279 4.807 4.527 0.002 0.000 0.365 284 F C 0.011 175.815 175.800 0.006 0.000 1.196 284 F CA -0.741 57.295 58.000 0.059 0.000 1.198 284 F CB 0.662 39.692 39.000 0.049 0.000 1.454 284 F HN 0.204 nan 8.300 nan 0.000 0.539 285 V N 3.290 123.346 119.914 0.236 0.000 6.177 285 V HA -0.262 3.859 4.120 0.003 0.000 0.277 285 V C 1.058 177.206 176.094 0.089 0.000 0.580 285 V CA 0.980 63.340 62.300 0.100 0.000 0.697 285 V CB -1.920 29.909 31.823 0.010 0.000 0.575 285 V HN 1.207 nan 8.190 nan 0.000 0.569 286 G N 0.464 109.317 108.800 0.088 0.000 2.212 286 G HA2 -0.344 3.617 3.960 0.003 0.000 0.267 286 G HA3 -0.344 3.617 3.960 0.003 0.000 0.267 286 G C 0.011 174.931 174.900 0.033 0.000 1.002 286 G CA 1.114 46.250 45.100 0.061 0.000 0.729 286 G HN 1.034 nan 8.290 nan 0.000 0.517 287 K N -0.182 120.239 120.400 0.035 0.000 2.244 287 K HA 0.594 4.916 4.320 0.003 0.000 0.260 287 K C 0.146 176.715 176.600 -0.050 0.000 0.951 287 K CA -0.815 55.469 56.287 -0.005 0.000 0.826 287 K CB 0.955 33.452 32.500 -0.005 0.000 1.108 287 K HN 0.086 nan 8.250 nan 0.000 0.433 288 K N 2.326 122.648 120.400 -0.130 0.000 2.349 288 K HA 0.260 4.581 4.320 0.003 0.000 0.288 288 K C -1.176 175.138 176.600 -0.477 0.000 1.058 288 K CA -0.362 55.733 56.287 -0.319 0.000 0.953 288 K CB 0.677 32.908 32.500 -0.448 0.000 0.997 288 K HN 0.267 nan 8.250 nan 0.000 0.477 289 V N 5.908 125.426 119.914 -0.660 0.000 2.409 289 V HA 0.285 4.406 4.120 0.003 0.000 0.291 289 V C -0.973 174.719 176.094 -0.670 0.000 1.020 289 V CA -0.909 60.957 62.300 -0.724 0.000 0.848 289 V CB 0.746 31.997 31.823 -0.954 0.000 0.990 289 V HN 0.584 nan 8.190 nan 0.000 0.430 290 Y N 3.065 123.293 120.300 -0.119 0.000 2.323 290 Y HA 0.432 4.984 4.550 0.002 0.000 0.331 290 Y C -0.145 175.820 175.900 0.109 0.000 1.092 290 Y CA -0.724 57.402 58.100 0.044 0.000 1.150 290 Y CB 0.875 39.339 38.460 0.007 0.000 1.200 290 Y HN 0.647 nan 8.280 nan 0.000 0.472 291 Y N 4.621 125.064 120.300 0.238 0.000 2.436 291 Y HA 0.385 4.937 4.550 0.003 0.000 0.343 291 Y C -0.423 175.537 175.900 0.101 0.000 1.008 291 Y CA -0.485 57.712 58.100 0.161 0.000 1.241 291 Y CB 0.269 38.816 38.460 0.145 0.000 1.153 291 Y HN 0.443 nan 8.280 nan 0.000 0.521 292 R N 5.513 125.763 120.500 -0.417 0.000 2.545 292 R HA 0.135 4.476 4.340 0.003 0.000 0.289 292 R C -1.073 174.968 176.300 -0.431 0.000 1.327 292 R CA -0.609 55.321 56.100 -0.284 0.000 1.040 292 R CB 0.559 30.757 30.300 -0.171 0.000 1.176 292 R HN 0.904 nan 8.270 nan 0.000 0.518 293 D N 1.769 121.985 120.400 -0.307 0.000 2.812 293 D HA -0.198 4.443 4.640 0.003 0.000 0.237 293 D C 0.893 176.969 176.300 -0.373 0.000 1.162 293 D CA 1.890 55.770 54.000 -0.200 0.000 0.740 293 D CB -0.376 40.353 40.800 -0.118 0.000 1.000 293 D HN 0.986 nan 8.370 nan 0.000 0.416 294 G N 0.528 109.013 108.800 -0.526 0.000 2.245 294 G HA2 -0.357 3.604 3.960 0.003 0.000 0.264 294 G HA3 -0.357 3.604 3.960 0.003 0.000 0.264 294 G C 0.512 174.981 174.900 -0.718 0.000 0.985 294 G CA 1.039 45.908 45.100 -0.384 0.000 0.625 294 G HN 0.549 nan 8.290 nan 0.000 0.536 295 K N -0.520 119.296 120.400 -0.975 0.000 2.095 295 K HA 0.611 4.933 4.320 0.003 0.000 0.252 295 K C -0.413 175.950 176.600 -0.395 0.000 0.977 295 K CA -0.469 55.385 56.287 -0.721 0.000 0.900 295 K CB 1.589 33.648 32.500 -0.735 0.000 1.060 295 K HN 0.115 nan 8.250 nan 0.000 0.449 296 C N 2.957 122.196 119.300 -0.101 0.000 2.258 296 C HA 0.424 4.885 4.460 0.003 0.000 0.321 296 C C -0.271 174.761 174.990 0.069 0.000 1.168 296 C CA -0.828 58.256 59.018 0.111 0.000 1.531 296 C CB -0.646 27.308 27.740 0.357 0.000 2.095 296 C HN 0.507 nan 8.230 nan 0.000 0.449 297 V N 1.126 121.065 119.914 0.042 0.000 2.823 297 V HA 0.761 4.883 4.120 0.003 0.000 0.312 297 V C -0.364 175.800 176.094 0.117 0.000 1.072 297 V CA -0.660 61.664 62.300 0.039 0.000 0.937 297 V CB 1.831 33.637 31.823 -0.028 0.000 1.013 297 V HN 0.710 nan 8.190 nan 0.000 0.430 298 D N 1.063 121.517 120.400 0.090 0.000 2.433 298 D HA 0.171 4.813 4.640 0.003 0.000 0.255 298 D C 0.868 177.252 176.300 0.140 0.000 1.226 298 D CA -0.144 53.937 54.000 0.135 0.000 1.015 298 D CB 0.663 41.500 40.800 0.061 0.000 1.091 298 D HN 0.690 nan 8.370 nan 0.000 0.527 299 E N -1.018 119.271 120.200 0.149 0.000 2.187 299 E HA -0.250 4.101 4.350 0.003 0.000 0.199 299 E C 1.045 177.628 176.600 -0.029 0.000 1.004 299 E CA 1.636 58.047 56.400 0.020 0.000 0.813 299 E CB -0.230 29.488 29.700 0.031 0.000 0.736 299 E HN 0.488 nan 8.360 nan 0.000 0.468 300 N N -1.663 117.034 118.700 -0.005 0.000 2.280 300 N HA 0.102 4.843 4.740 0.003 0.000 0.192 300 N C 0.748 176.241 175.510 -0.028 0.000 1.109 300 N CA 0.391 53.429 53.050 -0.019 0.000 0.855 300 N CB 1.285 39.768 38.487 -0.008 0.000 0.974 300 N HN 0.194 nan 8.380 nan 0.000 0.482 301 G N 0.265 109.047 108.800 -0.029 0.000 2.157 301 G HA2 -0.275 3.687 3.960 0.003 0.000 0.248 301 G HA3 -0.275 3.687 3.960 0.003 0.000 0.248 301 G C 0.087 174.966 174.900 -0.035 0.000 0.979 301 G CA 0.142 45.216 45.100 -0.043 0.000 0.650 301 G HN 0.287 nan 8.290 nan 0.000 0.529 302 T N 1.782 116.329 114.554 -0.011 0.000 2.870 302 T HA 0.489 4.841 4.350 0.003 0.000 0.300 302 T C 0.997 175.698 174.700 0.003 0.000 0.989 302 T CA -0.109 61.990 62.100 -0.001 0.000 1.139 302 T CB 1.311 70.195 68.868 0.027 0.000 0.920 302 T HN 0.368 nan 8.240 nan 0.000 0.537 303 L N 2.362 123.570 121.223 -0.026 0.000 2.426 303 L HA 0.469 4.811 4.340 0.003 0.000 0.271 303 L C 1.163 178.102 176.870 0.114 0.000 1.169 303 L CA -0.127 54.693 54.840 -0.032 0.000 0.836 303 L CB 0.382 42.294 42.059 -0.245 0.000 1.112 303 L HN 0.849 nan 8.230 nan 0.000 0.465 304 G N 1.642 110.569 108.800 0.211 0.000 4.465 304 G HA2 0.521 4.482 3.960 0.003 0.000 0.330 304 G HA3 0.521 4.482 3.960 0.003 0.000 0.330 304 G C 0.212 175.425 174.900 0.521 0.000 1.475 304 G CA 0.116 45.428 45.100 0.354 0.000 0.955 304 G HN 1.006 nan 8.290 nan 0.000 0.516 305 G N 0.605 109.708 108.800 0.506 0.000 2.752 305 G HA2 0.233 4.195 3.960 0.003 0.000 0.234 305 G HA3 0.233 4.195 3.960 0.003 0.000 0.234 305 G C 0.311 175.456 174.900 0.409 0.000 1.367 305 G CA 0.354 45.718 45.100 0.441 0.000 0.879 305 G HN 2.042 nan 8.290 nan 0.000 0.563 306 S N -1.893 113.961 115.700 0.256 0.000 2.740 306 S HA 0.892 5.363 4.470 0.003 0.000 0.300 306 S C 0.506 175.189 174.600 0.138 0.000 1.147 306 S CA 0.310 58.657 58.200 0.245 0.000 0.871 306 S CB 1.883 65.187 63.200 0.173 0.000 1.173 306 S HN 2.475 nan 8.310 nan 0.000 0.510 307 A N 0.129 123.051 122.820 0.170 0.000 2.594 307 A HA 0.527 4.849 4.320 0.003 0.000 0.287 307 A C -0.063 177.589 177.584 0.113 0.000 1.227 307 A CA -0.281 51.840 52.037 0.139 0.000 0.952 307 A CB -0.530 18.645 19.000 0.292 0.000 1.161 307 A HN 0.724 nan 8.150 nan 0.000 0.524 308 L N 1.797 123.079 121.223 0.099 0.000 2.439 308 L HA 0.472 4.813 4.340 0.003 0.000 0.269 308 L C 0.721 177.597 176.870 0.009 0.000 1.179 308 L CA 0.905 55.782 54.840 0.061 0.000 0.828 308 L CB 0.981 43.072 42.059 0.053 0.000 1.106 308 L HN 0.403 nan 8.230 nan 0.000 0.467 309 T N 1.297 115.845 114.554 -0.010 0.000 2.950 309 T HA 0.327 4.679 4.350 0.003 0.000 0.288 309 T C 1.163 175.823 174.700 -0.066 0.000 1.035 309 T CA -0.902 61.179 62.100 -0.033 0.000 1.028 309 T CB 1.066 69.919 68.868 -0.026 0.000 1.109 309 T HN 0.519 nan 8.240 nan 0.000 0.514 310 M N 0.678 120.238 119.600 -0.068 0.000 2.159 310 M HA 0.003 4.484 4.480 0.003 0.000 0.263 310 M C 2.114 178.154 176.300 -0.432 0.000 1.063 310 M CA 1.193 56.371 55.300 -0.203 0.000 1.110 310 M CB -1.434 31.120 32.600 -0.076 0.000 1.374 310 M HN 0.755 nan 8.290 nan 0.000 0.411 311 I N 1.020 121.458 120.570 -0.220 0.000 2.179 311 I HA -0.248 3.923 4.170 0.003 0.000 0.242 311 I C 2.067 178.035 176.117 -0.248 0.000 1.088 311 I CA 1.786 62.955 61.300 -0.218 0.000 1.357 311 I CB -0.306 37.724 38.000 0.051 0.000 1.051 311 I HN 0.332 nan 8.210 nan 0.000 0.409 312 E N 0.377 120.479 120.200 -0.162 0.000 2.077 312 E HA -0.221 4.130 4.350 0.003 0.000 0.193 312 E C 2.260 178.742 176.600 -0.196 0.000 0.989 312 E CA 1.292 57.598 56.400 -0.157 0.000 0.800 312 E CB -0.405 29.256 29.700 -0.064 0.000 0.746 312 E HN 0.635 nan 8.360 nan 0.000 0.452 313 A N 0.876 123.583 122.820 -0.188 0.000 1.902 313 A HA -0.163 4.158 4.320 0.003 0.000 0.217 313 A C 2.499 179.933 177.584 -0.250 0.000 1.181 313 A CA 1.250 53.186 52.037 -0.167 0.000 0.623 313 A CB -0.683 18.237 19.000 -0.133 0.000 0.818 313 A HN 0.124 nan 8.150 nan 0.000 0.443 314 V N 0.022 119.706 119.914 -0.382 0.000 2.295 314 V HA -0.338 3.783 4.120 0.003 0.000 0.246 314 V C 2.745 178.576 176.094 -0.438 0.000 1.049 314 V CA 2.404 64.468 62.300 -0.393 0.000 1.024 314 V CB -0.859 30.674 31.823 -0.484 0.000 0.648 314 V HN 0.799 nan 8.190 nan 0.000 0.447 315 Q N 0.210 119.618 119.800 -0.654 0.000 2.050 315 Q HA -0.239 4.103 4.340 0.003 0.000 0.202 315 Q C 2.099 177.760 176.000 -0.566 0.000 0.980 315 Q CA 2.003 57.201 55.803 -1.008 0.000 0.840 315 Q CB -0.136 27.933 28.738 -1.115 0.000 0.898 315 Q HN 0.650 nan 8.270 nan 0.000 0.424 316 N N -0.301 118.204 118.700 -0.326 0.000 2.289 316 N HA -0.101 4.641 4.740 0.003 0.000 0.184 316 N C 1.545 176.893 175.510 -0.270 0.000 1.016 316 N CA 1.651 54.602 53.050 -0.166 0.000 0.872 316 N CB -0.394 38.096 38.487 0.005 0.000 0.973 316 N HN 0.260 nan 8.380 nan 0.000 0.433 317 T N 0.339 114.754 114.554 -0.231 0.000 2.896 317 T HA 0.030 4.381 4.350 0.003 0.000 0.263 317 T C 2.138 176.711 174.700 -0.210 0.000 1.050 317 T CA 0.442 62.431 62.100 -0.185 0.000 1.140 317 T CB -0.018 68.761 68.868 -0.148 0.000 0.877 317 T HN -0.034 nan 8.240 nan 0.000 0.457 318 V N 1.226 120.994 119.914 -0.244 0.000 2.323 318 V HA -0.081 4.041 4.120 0.003 0.000 0.244 318 V C 2.404 178.355 176.094 -0.239 0.000 1.041 318 V CA 1.624 63.813 62.300 -0.185 0.000 1.025 318 V CB -0.344 31.417 31.823 -0.104 0.000 0.656 318 V HN 0.476 nan 8.190 nan 0.000 0.451 319 E N -1.486 118.481 120.200 -0.388 0.000 2.102 319 E HA -0.065 4.286 4.350 0.003 0.000 0.190 319 E C 2.173 178.387 176.600 -0.642 0.000 0.971 319 E CA 0.694 56.787 56.400 -0.512 0.000 0.821 319 E CB 0.056 29.362 29.700 -0.657 0.000 0.777 319 E HN 0.668 nan 8.360 nan 0.000 0.460 320 H N -0.806 118.006 119.070 -0.429 0.000 2.476 320 H HA 0.082 4.640 4.556 0.002 0.000 0.292 320 H C 2.203 177.270 175.328 -0.435 0.000 1.019 320 H CA 0.730 56.429 56.048 -0.581 0.000 1.330 320 H CB 0.336 29.337 29.762 -1.269 0.000 1.451 320 H HN 0.002 nan 8.280 nan 0.000 0.535 321 V N -0.067 119.688 119.914 -0.265 0.000 2.719 321 V HA 0.058 4.180 4.120 0.003 0.000 0.252 321 V C 1.813 177.865 176.094 -0.070 0.000 1.065 321 V CA 1.247 63.490 62.300 -0.095 0.000 1.086 321 V CB -0.580 31.220 31.823 -0.038 0.000 0.700 321 V HN 0.723 nan 8.190 nan 0.000 0.467 322 G N 0.438 109.174 108.800 -0.107 0.000 2.131 322 G HA2 -0.226 3.736 3.960 0.003 0.000 0.223 322 G HA3 -0.226 3.736 3.960 0.003 0.000 0.223 322 G C -0.028 174.838 174.900 -0.058 0.000 0.990 322 G CA 0.062 45.120 45.100 -0.070 0.000 0.671 322 G HN 0.463 nan 8.290 nan 0.000 0.521 323 I N 1.362 121.876 120.570 -0.093 0.000 2.440 323 I HA 0.578 4.749 4.170 0.003 0.000 0.294 323 I C 1.172 177.254 176.117 -0.059 0.000 0.995 323 I CA -0.416 60.821 61.300 -0.106 0.000 1.306 323 I CB 1.574 39.435 38.000 -0.232 0.000 1.407 323 I HN 0.306 nan 8.210 nan 0.000 0.501 324 A N 4.856 127.667 122.820 -0.014 0.000 2.483 324 A HA 0.085 4.406 4.320 0.003 0.000 0.238 324 A C 0.949 178.552 177.584 0.032 0.000 1.070 324 A CA -0.308 51.746 52.037 0.028 0.000 0.770 324 A CB 0.284 19.321 19.000 0.061 0.000 1.008 324 A HN 0.797 nan 8.150 nan 0.000 0.497 325 L N 1.430 122.694 121.223 0.067 0.000 2.013 325 L HA -0.211 4.131 4.340 0.003 0.000 0.212 325 L C 2.246 179.128 176.870 0.020 0.000 1.073 325 L CA 2.983 57.858 54.840 0.058 0.000 0.753 325 L CB -0.774 41.335 42.059 0.083 0.000 0.890 325 L HN 0.921 nan 8.230 nan 0.000 0.432 326 D N -1.478 119.001 120.400 0.132 0.000 2.218 326 D HA -0.262 4.380 4.640 0.003 0.000 0.204 326 D C 1.881 178.234 176.300 0.087 0.000 0.976 326 D CA 1.399 55.516 54.000 0.194 0.000 0.853 326 D CB -0.175 40.816 40.800 0.318 0.000 0.939 326 D HN 0.540 nan 8.370 nan 0.000 0.481 327 E N 1.015 121.253 120.200 0.063 0.000 2.086 327 E HA 0.082 4.434 4.350 0.003 0.000 0.190 327 E C 2.139 178.718 176.600 -0.034 0.000 0.975 327 E CA 1.489 57.919 56.400 0.050 0.000 0.813 327 E CB -0.454 29.302 29.700 0.094 0.000 0.768 327 E HN 0.234 nan 8.360 nan 0.000 0.457 328 A N 0.897 123.680 122.820 -0.062 0.000 1.892 328 A HA -0.200 4.122 4.320 0.003 0.000 0.218 328 A C 2.304 179.815 177.584 -0.122 0.000 1.188 328 A CA 1.762 53.736 52.037 -0.105 0.000 0.631 328 A CB -0.974 17.960 19.000 -0.110 0.000 0.822 328 A HN 0.352 nan 8.150 nan 0.000 0.447 329 L N -1.276 119.894 121.223 -0.089 0.000 2.017 329 L HA -0.214 4.127 4.340 0.003 0.000 0.208 329 L C 2.882 179.700 176.870 -0.087 0.000 1.073 329 L CA 1.640 56.453 54.840 -0.046 0.000 0.745 329 L CB -0.495 41.576 42.059 0.020 0.000 0.894 329 L HN 0.354 nan 8.230 nan 0.000 0.432 330 R N -0.269 120.119 120.500 -0.187 0.000 2.103 330 R HA -0.189 4.152 4.340 0.003 0.000 0.242 330 R C 2.246 178.118 176.300 -0.712 0.000 1.142 330 R CA 1.714 57.522 56.100 -0.488 0.000 0.960 330 R CB -0.393 29.507 30.300 -0.666 0.000 0.858 330 R HN 0.366 nan 8.270 nan 0.000 0.439 331 M N -0.618 118.723 119.600 -0.431 0.000 2.460 331 M HA -0.063 4.419 4.480 0.003 0.000 0.263 331 M C 1.865 178.162 176.300 -0.005 0.000 1.071 331 M CA 1.283 56.549 55.300 -0.056 0.000 1.096 331 M CB 0.211 32.882 32.600 0.118 0.000 1.408 331 M HN 0.142 nan 8.290 nan 0.000 0.463 332 A N -0.669 122.106 122.820 -0.074 0.000 2.348 332 A HA 0.161 4.482 4.320 0.003 0.000 0.224 332 A C 1.643 179.288 177.584 0.102 0.000 1.227 332 A CA 0.835 52.849 52.037 -0.040 0.000 0.885 332 A CB -0.270 18.563 19.000 -0.277 0.000 0.933 332 A HN 0.487 nan 8.150 nan 0.000 0.506 333 T N -3.837 110.758 114.554 0.069 0.000 3.422 333 T HA 0.122 4.474 4.350 0.003 0.000 0.179 333 T C 1.490 176.227 174.700 0.060 0.000 0.946 333 T CA 0.567 62.728 62.100 0.103 0.000 1.025 333 T CB -0.870 68.069 68.868 0.119 0.000 1.298 333 T HN 0.223 nan 8.240 nan 0.000 0.312 334 L N 1.042 122.266 121.223 0.002 0.000 1.990 334 L HA 0.005 4.346 4.340 0.003 0.000 0.213 334 L C 2.458 179.459 176.870 0.218 0.000 1.072 334 L CA 2.062 56.940 54.840 0.063 0.000 0.755 334 L CB -1.310 40.768 42.059 0.032 0.000 0.889 334 L HN 0.455 nan 8.230 nan 0.000 0.432 335 Y N 0.189 120.574 120.300 0.142 0.000 2.145 335 Y HA -0.041 4.511 4.550 0.004 0.000 0.286 335 Y C -0.084 175.884 175.900 0.114 0.000 1.145 335 Y CA 0.551 58.765 58.100 0.191 0.000 1.148 335 Y CB -2.861 35.736 38.460 0.230 0.000 0.981 335 Y HN 0.302 nan 8.280 nan 0.000 0.507 336 P HA -0.186 nan 4.420 nan 0.000 0.215 336 P C 1.598 178.918 177.300 0.033 0.000 1.157 336 P CA 2.448 65.624 63.100 0.126 0.000 0.868 336 P CB -0.181 31.595 31.700 0.126 0.000 0.788 337 A N 0.169 123.026 122.820 0.062 0.000 1.865 337 A HA -0.258 4.063 4.320 0.003 0.000 0.217 337 A C 2.329 179.919 177.584 0.010 0.000 1.191 337 A CA 2.486 54.544 52.037 0.034 0.000 0.623 337 A CB -1.422 17.612 19.000 0.057 0.000 0.826 337 A HN 0.081 nan 8.150 nan 0.000 0.444 338 K N -0.538 119.898 120.400 0.060 0.000 2.059 338 K HA -0.167 4.154 4.320 0.003 0.000 0.212 338 K C 2.148 178.653 176.600 -0.159 0.000 1.050 338 K CA 1.564 57.880 56.287 0.049 0.000 0.927 338 K CB -0.381 32.247 32.500 0.213 0.000 0.714 338 K HN 0.464 nan 8.250 nan 0.000 0.447 339 A N 0.847 123.382 122.820 -0.475 0.000 2.019 339 A HA -0.111 4.211 4.320 0.003 0.000 0.219 339 A C 1.902 179.285 177.584 -0.334 0.000 1.164 339 A CA 1.652 53.173 52.037 -0.860 0.000 0.644 339 A CB -0.716 17.741 19.000 -0.905 0.000 0.805 339 A HN 0.536 nan 8.150 nan 0.000 0.449 340 I N -5.112 115.336 120.570 -0.204 0.000 3.976 340 I HA 0.505 4.677 4.170 0.003 0.000 0.337 340 I C 1.003 177.068 176.117 -0.086 0.000 1.359 340 I CA 0.338 61.548 61.300 -0.150 0.000 1.098 340 I CB -0.158 37.747 38.000 -0.159 0.000 1.027 340 I HN 0.286 nan 8.210 nan 0.000 0.394 341 G N 2.653 111.416 108.800 -0.062 0.000 2.272 341 G HA2 -0.227 3.734 3.960 0.003 0.000 0.280 341 G HA3 -0.227 3.734 3.960 0.003 0.000 0.280 341 G C 0.447 175.338 174.900 -0.016 0.000 1.067 341 G CA 0.394 45.480 45.100 -0.023 0.000 0.902 341 G HN 0.966 nan 8.290 nan 0.000 0.500 342 V N -2.427 117.479 119.914 -0.013 0.000 3.253 342 V HA 0.312 4.434 4.120 0.003 0.000 0.320 342 V C 1.512 177.615 176.094 0.015 0.000 1.442 342 V CA 0.965 63.264 62.300 -0.003 0.000 1.097 342 V CB 0.505 32.322 31.823 -0.011 0.000 1.008 342 V HN 0.372 nan 8.190 nan 0.000 0.463 343 D N 1.601 122.016 120.400 0.026 0.000 2.371 343 D HA -0.198 4.444 4.640 0.003 0.000 0.221 343 D C 1.633 177.958 176.300 0.042 0.000 0.986 343 D CA 1.142 55.169 54.000 0.046 0.000 0.899 343 D CB 0.083 40.925 40.800 0.069 0.000 0.902 343 D HN 0.701 nan 8.370 nan 0.000 0.530 344 E N 2.290 122.509 120.200 0.031 0.000 2.371 344 E HA -0.149 4.203 4.350 0.003 0.000 0.194 344 E C 1.342 177.956 176.600 0.023 0.000 1.012 344 E CA 0.747 57.163 56.400 0.028 0.000 0.860 344 E CB -0.100 29.613 29.700 0.023 0.000 0.811 344 E HN 0.515 nan 8.360 nan 0.000 0.502 345 K N -0.393 120.020 120.400 0.022 0.000 2.474 345 K HA 0.359 4.681 4.320 0.003 0.000 0.204 345 K C 0.839 177.454 176.600 0.024 0.000 1.220 345 K CA -0.102 56.196 56.287 0.019 0.000 0.966 345 K CB 0.671 33.178 32.500 0.012 0.000 1.049 345 K HN -0.041 nan 8.250 nan 0.000 0.554 346 L N -0.268 120.972 121.223 0.029 0.000 2.309 346 L HA 0.600 4.941 4.340 0.003 0.000 0.261 346 L C 0.429 177.327 176.870 0.047 0.000 1.021 346 L CA -0.379 54.483 54.840 0.036 0.000 0.823 346 L CB 2.183 44.262 42.059 0.035 0.000 1.366 346 L HN 0.470 nan 8.230 nan 0.000 0.423 347 G N 0.839 109.671 108.800 0.054 0.000 2.195 347 G HA2 -0.179 3.783 3.960 0.003 0.000 0.224 347 G HA3 -0.179 3.783 3.960 0.003 0.000 0.224 347 G C 0.107 175.044 174.900 0.063 0.000 0.990 347 G CA -0.327 44.812 45.100 0.064 0.000 0.639 347 G HN 0.521 nan 8.290 nan 0.000 0.514 348 R N -0.720 119.814 120.500 0.056 0.000 2.808 348 R HA 0.660 5.002 4.340 0.003 0.000 0.272 348 R C -0.600 175.728 176.300 0.048 0.000 0.995 348 R CA -1.069 55.065 56.100 0.056 0.000 0.917 348 R CB 1.593 31.925 30.300 0.053 0.000 1.217 348 R HN 0.131 nan 8.270 nan 0.000 0.471 349 I N 3.227 123.826 120.570 0.049 0.000 2.276 349 I HA 0.196 4.367 4.170 0.003 0.000 0.290 349 I C 0.013 176.145 176.117 0.025 0.000 1.109 349 I CA 0.082 61.404 61.300 0.036 0.000 1.229 349 I CB 0.013 38.038 38.000 0.040 0.000 1.452 349 I HN 0.480 nan 8.210 nan 0.000 0.497 350 K N 5.332 125.745 120.400 0.021 0.000 2.579 350 K HA 0.465 4.786 4.320 0.003 0.000 0.284 350 K C -1.160 175.447 176.600 0.010 0.000 0.990 350 K CA -1.205 55.092 56.287 0.016 0.000 0.880 350 K CB 1.611 34.124 32.500 0.021 0.000 1.488 350 K HN 0.249 nan 8.250 nan 0.000 0.425 351 K N 0.163 120.568 120.400 0.007 0.000 2.382 351 K HA 0.396 4.718 4.320 0.003 0.000 0.275 351 K C 0.815 177.417 176.600 0.004 0.000 1.009 351 K CA 0.930 57.218 56.287 0.001 0.000 0.970 351 K CB 0.657 33.157 32.500 0.001 0.000 0.934 351 K HN 0.917 nan 8.250 nan 0.000 0.479 352 G N 1.997 110.797 108.800 0.000 0.000 2.317 352 G HA2 -0.289 3.673 3.960 0.003 0.000 0.227 352 G HA3 -0.289 3.673 3.960 0.003 0.000 0.227 352 G C 0.139 175.042 174.900 0.005 0.000 1.042 352 G CA 0.222 45.323 45.100 0.003 0.000 0.623 352 G HN 0.584 nan 8.290 nan 0.000 0.509 353 M N 0.515 120.120 119.600 0.008 0.000 2.197 353 M HA 0.565 5.046 4.480 0.003 0.000 0.305 353 M C 0.515 176.822 176.300 0.010 0.000 1.162 353 M CA -0.560 54.748 55.300 0.013 0.000 1.099 353 M CB 0.655 33.267 32.600 0.019 0.000 1.430 353 M HN 0.107 nan 8.290 nan 0.000 0.481 354 I N 1.345 121.924 120.570 0.015 0.000 2.496 354 I HA 0.070 4.242 4.170 0.003 0.000 0.285 354 I C 0.329 176.459 176.117 0.021 0.000 1.080 354 I CA 0.462 61.773 61.300 0.017 0.000 1.404 354 I CB 1.206 39.218 38.000 0.020 0.000 1.403 354 I HN 0.698 nan 8.210 nan 0.000 0.539 355 A N 6.188 129.020 122.820 0.020 0.000 2.981 355 A HA 0.216 4.537 4.320 0.003 0.000 0.280 355 A C -0.070 177.541 177.584 0.044 0.000 1.797 355 A CA -0.090 51.963 52.037 0.026 0.000 1.456 355 A CB -1.174 17.836 19.000 0.017 0.000 1.057 355 A HN 0.642 nan 8.150 nan 0.000 0.602 356 N N 1.465 120.187 118.700 0.037 0.000 2.564 356 N HA 0.580 5.322 4.740 0.003 0.000 0.248 356 N C -1.120 174.398 175.510 0.012 0.000 0.986 356 N CA -0.198 52.873 53.050 0.035 0.000 0.921 356 N CB 1.208 39.718 38.487 0.039 0.000 1.136 356 N HN 0.288 nan 8.380 nan 0.000 0.509 357 L N 0.666 121.892 121.223 0.006 0.000 2.327 357 L HA 0.641 4.983 4.340 0.003 0.000 0.258 357 L C 0.264 177.097 176.870 -0.063 0.000 1.024 357 L CA -0.566 54.269 54.840 -0.009 0.000 0.825 357 L CB 1.767 43.855 42.059 0.049 0.000 1.386 357 L HN 0.249 nan 8.230 nan 0.000 0.417 358 T N 0.726 115.228 114.554 -0.087 0.000 2.881 358 T HA 0.605 4.957 4.350 0.003 0.000 0.290 358 T C -0.980 173.759 174.700 0.065 0.000 1.000 358 T CA -0.469 61.560 62.100 -0.118 0.000 0.978 358 T CB 2.224 70.836 68.868 -0.426 0.000 0.997 358 T HN 0.432 nan 8.240 nan 0.000 0.443 359 V N 5.203 125.171 119.914 0.091 0.000 2.459 359 V HA 0.945 5.067 4.120 0.003 0.000 0.295 359 V C -1.551 174.673 176.094 0.216 0.000 1.029 359 V CA -0.944 61.427 62.300 0.119 0.000 0.874 359 V CB 0.574 32.445 31.823 0.080 0.000 0.985 359 V HN 0.823 nan 8.190 nan 0.000 0.438 360 F N 3.619 123.564 119.950 -0.009 0.000 2.608 360 F HA 0.805 5.333 4.527 0.002 0.000 0.309 360 F C -0.577 175.183 175.800 -0.068 0.000 1.103 360 F CA -1.093 56.896 58.000 -0.019 0.000 0.954 360 F CB 0.897 39.910 39.000 0.020 0.000 1.267 360 F HN 0.654 nan 8.300 nan 0.000 0.444 361 D N 1.517 121.930 120.400 0.023 0.000 2.384 361 D HA 0.173 4.814 4.640 0.003 0.000 0.244 361 D C 1.151 177.363 176.300 -0.148 0.000 1.251 361 D CA -0.510 53.441 54.000 -0.083 0.000 0.961 361 D CB 0.660 41.453 40.800 -0.012 0.000 1.116 361 D HN 0.790 nan 8.370 nan 0.000 0.484 362 R N -0.676 119.727 120.500 -0.161 0.000 2.200 362 R HA -0.074 4.268 4.340 0.003 0.000 0.234 362 R C 0.218 176.434 176.300 -0.139 0.000 1.127 362 R CA 1.227 57.209 56.100 -0.196 0.000 0.989 362 R CB -0.496 29.745 30.300 -0.098 0.000 0.869 362 R HN 0.373 nan 8.270 nan 0.000 0.459 363 D N 0.433 120.832 120.400 -0.001 0.000 2.342 363 D HA 0.071 4.712 4.640 0.003 0.000 0.221 363 D C -0.503 176.002 176.300 0.342 0.000 1.101 363 D CA 0.044 54.141 54.000 0.163 0.000 0.837 363 D CB 0.126 40.995 40.800 0.116 0.000 0.938 363 D HN 0.149 nan 8.370 nan 0.000 0.508 364 F N 0.812 120.859 119.950 0.163 0.000 3.039 364 F HA -0.247 4.281 4.527 0.002 0.000 0.287 364 F C 0.111 175.987 175.800 0.125 0.000 0.956 364 F CA 0.089 58.197 58.000 0.178 0.000 0.971 364 F CB -2.033 36.993 39.000 0.043 0.000 0.943 364 F HN -0.023 nan 8.300 nan 0.000 0.766 365 N N 0.789 119.630 118.700 0.235 0.000 2.426 365 N HA 0.437 5.179 4.740 0.003 0.000 0.275 365 N C -0.204 175.420 175.510 0.189 0.000 1.019 365 N CA -0.459 52.692 53.050 0.168 0.000 0.941 365 N CB 2.029 40.581 38.487 0.108 0.000 1.123 365 N HN -0.017 nan 8.380 nan 0.000 0.486 366 V N 3.721 123.729 119.914 0.156 0.000 2.470 366 V HA 0.058 4.180 4.120 0.003 0.000 0.276 366 V C 1.529 177.667 176.094 0.073 0.000 1.040 366 V CA 0.145 62.529 62.300 0.139 0.000 1.008 366 V CB 0.611 32.483 31.823 0.083 0.000 0.990 366 V HN 0.548 nan 8.190 nan 0.000 0.477 367 K N 3.475 123.915 120.400 0.067 0.000 2.334 367 K HA 0.526 4.848 4.320 0.003 0.000 0.195 367 K C 0.417 177.000 176.600 -0.028 0.000 1.045 367 K CA 0.789 57.093 56.287 0.028 0.000 1.004 367 K CB 0.984 33.511 32.500 0.046 0.000 0.837 367 K HN 0.733 nan 8.250 nan 0.000 0.510 368 A N 0.980 123.763 122.820 -0.061 0.000 2.567 368 A HA 0.455 4.777 4.320 0.003 0.000 0.291 368 A C -0.939 176.528 177.584 -0.196 0.000 1.048 368 A CA -0.608 51.302 52.037 -0.213 0.000 0.661 368 A CB 1.056 19.808 19.000 -0.413 0.000 1.288 368 A HN 0.093 nan 8.150 nan 0.000 0.424 369 T N -1.835 112.555 114.554 -0.274 0.000 2.901 369 T HA 0.776 5.128 4.350 0.003 0.000 0.293 369 T C -0.903 173.702 174.700 -0.159 0.000 1.084 369 T CA -0.670 61.324 62.100 -0.177 0.000 1.008 369 T CB 1.406 70.187 68.868 -0.145 0.000 1.170 369 T HN 1.351 nan 8.240 nan 0.000 0.509 370 V N 1.382 121.283 119.914 -0.021 0.000 2.495 370 V HA 0.717 4.838 4.120 0.003 0.000 0.298 370 V C -0.651 175.478 176.094 0.058 0.000 1.031 370 V CA -0.723 61.621 62.300 0.073 0.000 0.871 370 V CB 1.647 33.575 31.823 0.175 0.000 0.988 370 V HN 0.893 nan 8.190 nan 0.000 0.432 371 V N 4.402 124.363 119.914 0.078 0.000 2.569 371 V HA 0.460 4.582 4.120 0.003 0.000 0.301 371 V C 0.219 176.367 176.094 0.090 0.000 1.044 371 V CA -0.889 61.463 62.300 0.087 0.000 0.874 371 V CB 1.698 33.592 31.823 0.118 0.000 1.002 371 V HN 0.984 nan 8.190 nan 0.000 0.424 372 N N 4.132 122.878 118.700 0.075 0.000 2.707 372 N HA -0.256 4.485 4.740 0.003 0.000 0.253 372 N C 1.283 176.843 175.510 0.083 0.000 0.998 372 N CA 1.367 54.458 53.050 0.067 0.000 0.751 372 N CB -0.704 37.821 38.487 0.064 0.000 0.920 372 N HN 1.533 nan 8.380 nan 0.000 0.539 373 G N -0.876 107.982 108.800 0.097 0.000 2.304 373 G HA2 -0.391 3.570 3.960 0.003 0.000 0.252 373 G HA3 -0.391 3.570 3.960 0.003 0.000 0.252 373 G C 0.063 175.107 174.900 0.241 0.000 1.014 373 G CA 0.759 45.939 45.100 0.135 0.000 0.619 373 G HN 0.573 nan 8.290 nan 0.000 0.525 374 Q N 0.262 120.173 119.800 0.184 0.000 2.296 374 Q HA 0.555 4.897 4.340 0.003 0.000 0.263 374 Q C -0.479 175.636 176.000 0.192 0.000 1.026 374 Q CA -0.662 55.248 55.803 0.179 0.000 0.912 374 Q CB 0.085 28.892 28.738 0.115 0.000 1.198 374 Q HN 0.444 nan 8.270 nan 0.000 0.407 375 Y N 4.174 124.517 120.300 0.071 0.000 2.350 375 Y HA 0.359 4.910 4.550 0.002 0.000 0.340 375 Y C -0.738 175.158 175.900 -0.007 0.000 1.006 375 Y CA -0.212 57.908 58.100 0.034 0.000 1.166 375 Y CB 0.829 39.268 38.460 -0.034 0.000 1.168 375 Y HN 0.494 nan 8.280 nan 0.000 0.502 376 E N 5.932 125.885 120.200 -0.412 0.000 2.241 376 E HA 0.154 4.505 4.350 0.003 0.000 0.263 376 E C -1.269 175.064 176.600 -0.445 0.000 0.882 376 E CA -0.768 55.454 56.400 -0.297 0.000 0.769 376 E CB 2.021 31.641 29.700 -0.133 0.000 1.185 376 E HN 0.780 nan 8.360 nan 0.000 0.415 377 Q N 1.711 121.324 119.800 -0.312 0.000 2.368 377 Q HA 0.169 4.510 4.340 0.003 0.000 0.237 377 Q C -0.138 175.783 176.000 -0.133 0.000 0.987 377 Q CA -0.252 55.419 55.803 -0.219 0.000 0.896 377 Q CB 0.825 29.532 28.738 -0.053 0.000 1.241 377 Q HN 0.289 nan 8.270 nan 0.000 0.485 378 N N 0.000 118.640 118.700 -0.100 0.000 1.763 378 N HA 0.000 4.742 4.740 0.003 0.000 0.220 378 N CA 0.000 53.008 53.050 -0.069 0.000 0.885 378 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 378 N HN 0.000 nan 8.380 nan 0.000 0.667