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 3i83_1_B DATA FIRST_RESID 2 DATA SEQUENCE NILVIGTGAI GSFYGALLAK TGHCVSVVSR SDYETVKAKG IRIRSATLGD DATA SEQUENCE YTFRPAAVVR XXXXXXXXXD CTLLCXXXXX XXDRVGLLRD AVAXXXGIVL DATA SEQUENCE ISNGIDIEPE VAAAFPXXEV ISGLAFIGVT RTAPGEIWHQ AYGRLMLGNY DATA SEQUENCE PGGVSERVKT LAAAFEEAGI DGIATENITT ARWQKCVWNA AFNPLSVLSG DATA SEQUENCE GLDTLDILST QEGFVRAIMQ EIRAVAAANG HPLPEDIVEK NVASTYKMPP DATA SEQUENCE YKTSMLVDFE AGQPMETEVI LGNAVRAGRR TRVAIPHLES VYALMKLLEL DATA SEQUENCE RTSKSLWG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.544 175.510 0.056 0.000 1.280 2 N CA 0.000 53.094 53.050 0.073 0.000 0.885 2 N CB 0.000 38.513 38.487 0.044 0.000 1.341 3 I N 3.044 123.650 120.570 0.061 0.000 2.499 3 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 3 I C -0.514 175.642 176.117 0.065 0.000 1.048 3 I CA -0.655 60.673 61.300 0.045 0.000 1.062 3 I CB 1.679 39.694 38.000 0.026 0.000 1.238 3 I HN 0.437 nan 8.210 nan 0.000 0.426 4 L N 7.728 128.980 121.223 0.049 0.000 2.262 4 L HA 0.487 4.827 4.340 -0.000 0.000 0.288 4 L C -0.434 176.476 176.870 0.065 0.000 1.035 4 L CA -0.291 54.583 54.840 0.056 0.000 0.820 4 L CB 1.320 43.398 42.059 0.031 0.000 1.204 4 L HN 0.305 nan 8.230 nan 0.000 0.424 5 V N 6.011 125.985 119.914 0.100 0.000 2.509 5 V HA 0.356 4.476 4.120 -0.000 0.000 0.284 5 V C 0.244 176.393 176.094 0.090 0.000 1.047 5 V CA -0.601 61.765 62.300 0.109 0.000 0.952 5 V CB 1.507 33.431 31.823 0.168 0.000 0.988 5 V HN 0.445 nan 8.190 nan 0.000 0.469 6 I N 4.537 125.151 120.570 0.073 0.000 2.307 6 I HA 0.616 4.786 4.170 -0.000 0.000 0.289 6 I C 0.761 176.923 176.117 0.075 0.000 1.021 6 I CA 0.454 61.792 61.300 0.064 0.000 1.224 6 I CB 0.130 38.156 38.000 0.042 0.000 1.376 6 I HN 0.937 nan 8.210 nan 0.000 0.470 7 G N 4.982 113.832 108.800 0.082 0.000 2.758 7 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 7 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 7 G C 0.065 175.027 174.900 0.104 0.000 1.389 7 G CA -0.164 44.987 45.100 0.085 0.000 0.845 7 G HN 0.850 nan 8.290 nan 0.000 0.572 8 T N -1.254 113.360 114.554 0.100 0.000 3.380 8 T HA 0.641 4.991 4.350 -0.000 0.000 0.289 8 T C 1.121 175.889 174.700 0.113 0.000 1.012 8 T CA 0.949 63.118 62.100 0.116 0.000 0.944 8 T CB 0.452 69.376 68.868 0.094 0.000 1.172 8 T HN 1.918 nan 8.240 nan 0.000 0.502 9 G N 0.404 109.268 108.800 0.106 0.000 2.616 9 G HA2 0.519 4.479 3.960 -0.000 0.000 0.268 9 G HA3 0.519 4.479 3.960 -0.000 0.000 0.268 9 G C 1.215 176.187 174.900 0.121 0.000 1.213 9 G CA -0.377 44.783 45.100 0.100 0.000 0.926 9 G HN 0.432 nan 8.290 nan 0.000 0.523 10 A N -0.406 122.479 122.820 0.108 0.000 1.978 10 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 10 A C 2.250 179.912 177.584 0.131 0.000 1.170 10 A CA 1.230 53.336 52.037 0.114 0.000 0.636 10 A CB -0.282 18.765 19.000 0.078 0.000 0.810 10 A HN 0.471 nan 8.150 nan 0.000 0.448 11 I N -0.637 120.013 120.570 0.133 0.000 2.235 11 I HA -0.094 4.076 4.170 -0.000 0.000 0.241 11 I C 2.766 179.051 176.117 0.280 0.000 1.085 11 I CA 1.478 62.900 61.300 0.204 0.000 1.378 11 I CB -1.897 36.203 38.000 0.166 0.000 1.076 11 I HN 0.347 nan 8.210 nan 0.000 0.415 12 G N 0.342 109.262 108.800 0.200 0.000 2.440 12 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 12 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 12 G C 1.811 176.827 174.900 0.192 0.000 1.154 12 G CA 1.132 46.346 45.100 0.191 0.000 0.767 12 G HN 0.381 nan 8.290 nan 0.000 0.552 13 S N -0.159 115.656 115.700 0.191 0.000 2.387 13 S HA 0.020 4.489 4.470 -0.000 0.000 0.226 13 S C 1.826 176.476 174.600 0.082 0.000 1.026 13 S CA 0.708 59.025 58.200 0.195 0.000 0.972 13 S CB -0.265 63.074 63.200 0.231 0.000 0.814 13 S HN 0.424 nan 8.310 nan 0.000 0.477 14 F N 1.346 121.255 119.950 -0.068 0.000 2.113 14 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 14 F C 1.857 177.453 175.800 -0.340 0.000 1.103 14 F CA 1.338 59.191 58.000 -0.246 0.000 1.248 14 F CB -0.383 38.384 39.000 -0.388 0.000 0.999 14 F HN 0.141 nan 8.300 nan 0.000 0.475 15 Y N 0.409 120.731 120.300 0.037 0.000 2.314 15 Y HA 0.057 4.607 4.550 -0.000 0.000 0.293 15 Y C 2.685 178.585 175.900 -0.001 0.000 1.129 15 Y CA 1.029 59.141 58.100 0.019 0.000 1.201 15 Y CB -1.293 37.183 38.460 0.026 0.000 0.999 15 Y HN 0.136 nan 8.280 nan 0.000 0.541 16 G N -0.156 108.649 108.800 0.010 0.000 2.459 16 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 16 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 16 G C 1.946 176.448 174.900 -0.664 0.000 1.183 16 G CA 1.131 46.109 45.100 -0.203 0.000 0.776 16 G HN 0.455 nan 8.290 nan 0.000 0.552 17 A N 0.305 122.583 122.820 -0.903 0.000 1.972 17 A HA 0.134 4.453 4.320 -0.000 0.000 0.219 17 A C 2.434 179.674 177.584 -0.573 0.000 1.169 17 A CA 1.144 52.622 52.037 -0.933 0.000 0.635 17 A CB -0.328 18.397 19.000 -0.458 0.000 0.810 17 A HN 0.370 nan 8.150 nan 0.000 0.446 18 L N -0.853 120.063 121.223 -0.512 0.000 2.046 18 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 18 L C 2.487 179.155 176.870 -0.337 0.000 1.077 18 L CA 1.078 55.671 54.840 -0.410 0.000 0.747 18 L CB -0.450 41.460 42.059 -0.249 0.000 0.896 18 L HN 0.386 nan 8.230 nan 0.000 0.432 19 L N -0.728 120.289 121.223 -0.343 0.000 2.156 19 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 19 L C 2.808 179.576 176.870 -0.170 0.000 1.095 19 L CA 0.793 55.389 54.840 -0.406 0.000 0.770 19 L CB -0.585 41.163 42.059 -0.518 0.000 0.914 19 L HN 0.221 nan 8.230 nan 0.000 0.439 20 A N 0.179 122.886 122.820 -0.188 0.000 1.902 20 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 20 A C 2.301 179.879 177.584 -0.009 0.000 1.181 20 A CA 1.505 53.540 52.037 -0.003 0.000 0.623 20 A CB -0.271 18.777 19.000 0.081 0.000 0.818 20 A HN 0.274 nan 8.150 nan 0.000 0.443 21 K N -0.506 119.754 120.400 -0.232 0.000 1.977 21 K HA -0.180 4.140 4.320 -0.000 0.000 0.218 21 K C 2.336 178.861 176.600 -0.124 0.000 1.051 21 K CA 2.273 58.368 56.287 -0.319 0.000 0.953 21 K CB -0.727 31.445 32.500 -0.546 0.000 0.727 21 K HN 0.709 nan 8.250 nan 0.000 0.445 22 T N -2.187 112.307 114.554 -0.099 0.000 2.721 22 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 22 T C 1.247 175.931 174.700 -0.028 0.000 1.038 22 T CA 1.310 63.387 62.100 -0.037 0.000 1.145 22 T CB -0.377 68.497 68.868 0.011 0.000 0.858 22 T HN 0.452 nan 8.240 nan 0.000 0.459 23 G N 1.086 109.890 108.800 0.007 0.000 2.587 23 G HA2 0.023 3.982 3.960 -0.000 0.000 0.216 23 G HA3 0.023 3.982 3.960 -0.000 0.000 0.216 23 G C -0.470 174.341 174.900 -0.148 0.000 1.124 23 G CA -0.586 44.486 45.100 -0.048 0.000 0.858 23 G HN 0.722 nan 8.290 nan 0.000 0.523 24 H N -0.969 118.075 119.070 -0.044 0.000 2.651 24 H HA 0.557 5.113 4.556 -0.000 0.000 0.353 24 H C -0.097 175.237 175.328 0.010 0.000 1.178 24 H CA -0.301 55.725 56.048 -0.036 0.000 1.224 24 H CB 2.328 32.044 29.762 -0.077 0.000 1.702 24 H HN 0.309 nan 8.280 nan 0.000 0.550 25 C N 3.717 123.099 119.300 0.136 0.000 2.135 25 C HA 0.356 4.816 4.460 -0.000 0.000 0.345 25 C C -0.229 174.835 174.990 0.124 0.000 1.067 25 C CA -0.388 58.693 59.018 0.105 0.000 1.517 25 C CB -2.126 25.651 27.740 0.060 0.000 1.923 25 C HN 0.387 nan 8.230 nan 0.000 0.466 26 V N 6.745 126.764 119.914 0.176 0.000 2.347 26 V HA 0.453 4.573 4.120 -0.000 0.000 0.280 26 V C 0.373 176.598 176.094 0.217 0.000 1.021 26 V CA -0.002 62.428 62.300 0.217 0.000 0.847 26 V CB 1.550 33.541 31.823 0.280 0.000 0.990 26 V HN 0.870 nan 8.190 nan 0.000 0.444 27 S N 3.333 119.119 115.700 0.143 0.000 2.722 27 S HA 0.797 5.267 4.470 -0.000 0.000 0.292 27 S C -0.414 174.254 174.600 0.112 0.000 1.135 27 S CA -0.647 57.606 58.200 0.088 0.000 1.003 27 S CB 2.181 65.414 63.200 0.055 0.000 1.067 27 S HN 0.453 nan 8.310 nan 0.000 0.546 28 V N 1.725 121.677 119.914 0.063 0.000 2.656 28 V HA 0.409 4.529 4.120 -0.000 0.000 0.307 28 V C -0.788 175.348 176.094 0.070 0.000 1.051 28 V CA -0.702 61.646 62.300 0.080 0.000 0.893 28 V CB 2.007 33.864 31.823 0.058 0.000 0.999 28 V HN 0.668 nan 8.190 nan 0.000 0.426 29 V N 4.502 124.465 119.914 0.080 0.000 2.348 29 V HA 0.526 4.646 4.120 -0.000 0.000 0.270 29 V C 0.307 176.460 176.094 0.098 0.000 1.037 29 V CA -0.158 62.194 62.300 0.087 0.000 0.872 29 V CB 1.253 33.116 31.823 0.066 0.000 1.002 29 V HN 1.009 nan 8.190 nan 0.000 0.464 30 S N 3.946 119.730 115.700 0.139 0.000 2.536 30 S HA 0.918 5.388 4.470 -0.000 0.000 0.298 30 S C 0.289 174.986 174.600 0.162 0.000 1.083 30 S CA -0.048 58.237 58.200 0.143 0.000 0.995 30 S CB 2.543 65.820 63.200 0.130 0.000 1.058 30 S HN 0.809 nan 8.310 nan 0.000 0.488 31 R N 1.284 121.852 120.500 0.114 0.000 2.207 31 R HA 0.414 4.754 4.340 -0.000 0.000 0.184 31 R C 2.218 178.571 176.300 0.089 0.000 1.280 31 R CA 0.936 57.083 56.100 0.078 0.000 1.166 31 R CB -1.671 28.656 30.300 0.044 0.000 1.116 31 R HN 0.750 nan 8.270 nan 0.000 0.494 32 S N 1.513 117.257 115.700 0.073 0.000 2.402 32 S HA -0.055 4.415 4.470 -0.000 0.000 0.229 32 S C 0.353 174.998 174.600 0.075 0.000 1.021 32 S CA 1.168 59.405 58.200 0.062 0.000 0.974 32 S CB 0.173 63.402 63.200 0.049 0.000 0.800 32 S HN 0.619 nan 8.310 nan 0.000 0.484 33 D N -0.260 120.192 120.400 0.085 0.000 2.501 33 D HA 0.203 4.843 4.640 -0.000 0.000 0.226 33 D C 0.675 177.015 176.300 0.067 0.000 1.198 33 D CA -0.229 53.810 54.000 0.065 0.000 0.830 33 D CB -0.027 40.800 40.800 0.046 0.000 1.014 33 D HN 0.362 nan 8.370 nan 0.000 0.496 34 Y N 2.339 122.640 120.300 0.002 0.000 2.081 34 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 34 Y C 1.874 177.767 175.900 -0.011 0.000 1.163 34 Y CA 2.023 60.120 58.100 -0.005 0.000 1.135 34 Y CB 0.285 38.744 38.460 -0.003 0.000 0.970 34 Y HN -0.160 nan 8.280 nan 0.000 0.498 35 E N -0.795 119.442 120.200 0.062 0.000 2.077 35 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 35 E C 2.382 178.917 176.600 -0.107 0.000 0.989 35 E CA 1.855 58.242 56.400 -0.022 0.000 0.800 35 E CB -0.673 29.077 29.700 0.083 0.000 0.746 35 E HN 0.404 nan 8.360 nan 0.000 0.452 36 T N -0.779 113.736 114.554 -0.065 0.000 2.904 36 T HA -0.046 4.304 4.350 -0.000 0.000 0.267 36 T C 1.661 176.300 174.700 -0.101 0.000 1.059 36 T CA 0.783 62.845 62.100 -0.064 0.000 1.137 36 T CB -0.023 68.829 68.868 -0.026 0.000 0.879 36 T HN -0.041 nan 8.240 nan 0.000 0.467 37 V N 0.694 120.525 119.914 -0.139 0.000 2.725 37 V HA 0.106 4.226 4.120 -0.000 0.000 0.247 37 V C 2.392 178.349 176.094 -0.228 0.000 1.058 37 V CA 1.260 63.462 62.300 -0.163 0.000 1.080 37 V CB -0.318 31.421 31.823 -0.139 0.000 0.713 37 V HN 0.375 nan 8.190 nan 0.000 0.465 38 K N 0.409 120.618 120.400 -0.318 0.000 2.209 38 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 38 K C 1.768 178.243 176.600 -0.209 0.000 1.048 38 K CA 1.469 57.561 56.287 -0.325 0.000 0.940 38 K CB -0.132 32.063 32.500 -0.507 0.000 0.729 38 K HN 0.487 nan 8.250 nan 0.000 0.451 39 A N 0.835 123.552 122.820 -0.172 0.000 2.536 39 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 39 A C 1.628 179.144 177.584 -0.114 0.000 1.926 39 A CA 0.605 52.571 52.037 -0.119 0.000 0.710 39 A CB -0.419 18.527 19.000 -0.089 0.000 1.364 39 A HN 0.121 nan 8.150 nan 0.000 0.522 40 K N -0.186 120.156 120.400 -0.096 0.000 2.360 40 K HA 0.260 4.580 4.320 -0.000 0.000 0.201 40 K C 1.110 177.651 176.600 -0.098 0.000 1.046 40 K CA 0.836 57.074 56.287 -0.082 0.000 0.945 40 K CB -0.624 31.841 32.500 -0.059 0.000 0.750 40 K HN 1.043 nan 8.250 nan 0.000 0.464 41 G N 0.494 109.218 108.800 -0.127 0.000 2.642 41 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.231 41 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.231 41 G C -0.664 174.183 174.900 -0.089 0.000 1.338 41 G CA -0.401 44.603 45.100 -0.160 0.000 0.883 41 G HN 0.123 nan 8.290 nan 0.000 0.570 42 I N 1.017 121.560 120.570 -0.046 0.000 2.406 42 I HA 0.697 4.867 4.170 -0.000 0.000 0.290 42 I C 0.830 177.001 176.117 0.090 0.000 0.999 42 I CA -0.442 60.900 61.300 0.069 0.000 1.124 42 I CB 1.856 39.977 38.000 0.203 0.000 1.289 42 I HN 0.989 nan 8.210 nan 0.000 0.441 43 R N 6.799 127.341 120.500 0.071 0.000 2.215 43 R HA 0.613 4.953 4.340 -0.000 0.000 0.336 43 R C -0.849 175.526 176.300 0.125 0.000 0.996 43 R CA -0.505 55.633 56.100 0.063 0.000 0.847 43 R CB 0.321 30.638 30.300 0.029 0.000 1.127 43 R HN 0.486 nan 8.270 nan 0.000 0.465 44 I N 2.757 123.425 120.570 0.164 0.000 2.312 44 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 44 I C 0.565 176.815 176.117 0.221 0.000 1.031 44 I CA -0.955 60.477 61.300 0.221 0.000 1.293 44 I CB 1.119 39.257 38.000 0.230 0.000 1.403 44 I HN 0.635 nan 8.210 nan 0.000 0.484 45 R N 4.054 124.700 120.500 0.244 0.000 2.393 45 R HA 0.617 4.957 4.340 -0.000 0.000 0.310 45 R C -0.789 175.722 176.300 0.351 0.000 0.968 45 R CA -0.193 56.048 56.100 0.235 0.000 0.867 45 R CB 1.319 31.708 30.300 0.148 0.000 1.124 45 R HN 0.708 nan 8.270 nan 0.000 0.450 46 S N 2.159 118.038 115.700 0.299 0.000 2.592 46 S HA 0.422 4.892 4.470 -0.000 0.000 0.275 46 S C -0.177 174.552 174.600 0.215 0.000 1.169 46 S CA -0.156 58.237 58.200 0.323 0.000 0.958 46 S CB 1.709 65.173 63.200 0.440 0.000 1.095 46 S HN 0.728 nan 8.310 nan 0.000 0.471 47 A N 2.925 125.846 122.820 0.169 0.000 2.081 47 A HA 0.138 4.458 4.320 -0.000 0.000 0.214 47 A C 1.928 179.549 177.584 0.063 0.000 1.158 47 A CA 1.474 53.576 52.037 0.108 0.000 0.724 47 A CB -0.829 18.236 19.000 0.108 0.000 0.826 47 A HN 1.046 nan 8.150 nan 0.000 0.463 48 T N -2.119 112.456 114.554 0.035 0.000 2.937 48 T HA 0.151 4.501 4.350 -0.000 0.000 0.260 48 T C 1.753 176.506 174.700 0.088 0.000 1.051 48 T CA 1.085 63.198 62.100 0.022 0.000 1.141 48 T CB -0.228 68.607 68.868 -0.055 0.000 0.879 48 T HN 0.228 nan 8.240 nan 0.000 0.459 49 L N 0.396 121.717 121.223 0.163 0.000 2.327 49 L HA 0.590 4.930 4.340 -0.000 0.000 0.192 49 L C 1.424 178.361 176.870 0.113 0.000 1.158 49 L CA 0.595 55.524 54.840 0.148 0.000 0.813 49 L CB -0.336 41.839 42.059 0.193 0.000 1.021 49 L HN 0.633 nan 8.230 nan 0.000 0.481 50 G N -1.245 107.639 108.800 0.141 0.000 2.321 50 G HA2 0.127 4.087 3.960 -0.000 0.000 0.298 50 G HA3 0.127 4.087 3.960 -0.000 0.000 0.298 50 G C -2.199 172.792 174.900 0.152 0.000 1.385 50 G CA -0.831 44.342 45.100 0.121 0.000 0.856 50 G HN -0.060 nan 8.290 nan 0.000 0.584 51 D N -0.295 120.188 120.400 0.139 0.000 2.255 51 D HA 0.627 5.267 4.640 -0.000 0.000 0.249 51 D C -0.768 175.658 176.300 0.211 0.000 1.078 51 D CA 0.603 54.695 54.000 0.154 0.000 0.896 51 D CB 1.718 42.580 40.800 0.102 0.000 1.194 51 D HN 0.459 nan 8.370 nan 0.000 0.429 52 Y N -0.217 120.115 120.300 0.053 0.000 2.592 52 Y HA 0.343 4.893 4.550 -0.000 0.000 0.334 52 Y C -1.350 174.587 175.900 0.062 0.000 1.136 52 Y CA -0.548 57.577 58.100 0.041 0.000 1.042 52 Y CB 1.713 40.180 38.460 0.011 0.000 1.325 52 Y HN 0.219 nan 8.280 nan 0.000 0.457 53 T N 5.350 119.413 114.554 -0.819 0.000 2.824 53 T HA 0.412 4.762 4.350 -0.000 0.000 0.282 53 T C -1.790 172.497 174.700 -0.688 0.000 0.993 53 T CA -0.369 61.417 62.100 -0.522 0.000 0.967 53 T CB 1.090 69.775 68.868 -0.304 0.000 0.960 53 T HN 0.422 nan 8.240 nan 0.000 0.441 54 F N 4.470 124.218 119.950 -0.336 0.000 2.375 54 F HA 0.507 5.034 4.527 -0.000 0.000 0.361 54 F C -0.142 175.612 175.800 -0.077 0.000 1.117 54 F CA -1.729 56.204 58.000 -0.112 0.000 1.037 54 F CB 0.533 39.578 39.000 0.075 0.000 1.192 54 F HN 0.416 nan 8.300 nan 0.000 0.452 55 R N 6.723 127.085 120.500 -0.231 0.000 2.320 55 R HA 0.428 4.768 4.340 -0.000 0.000 0.319 55 R C -2.644 173.416 176.300 -0.399 0.000 0.969 55 R CA -1.761 54.134 56.100 -0.341 0.000 0.857 55 R CB 0.793 30.992 30.300 -0.169 0.000 1.160 55 R HN 0.389 nan 8.270 nan 0.000 0.491 56 P HA 0.050 nan 4.420 nan 0.000 0.272 56 P C 0.439 177.656 177.300 -0.138 0.000 1.240 56 P CA -0.146 62.712 63.100 -0.403 0.000 0.791 56 P CB 0.812 32.258 31.700 -0.422 0.000 0.978 57 A N 0.760 123.565 122.820 -0.026 0.000 2.015 57 A HA 0.318 4.638 4.320 -0.000 0.000 0.219 57 A C 0.925 178.496 177.584 -0.021 0.000 1.163 57 A CA 1.827 53.861 52.037 -0.005 0.000 0.646 57 A CB -0.707 18.313 19.000 0.033 0.000 0.806 57 A HN 0.710 nan 8.150 nan 0.000 0.448 58 A N -2.618 120.184 122.820 -0.031 0.000 2.586 58 A HA 0.553 4.873 4.320 -0.000 0.000 0.291 58 A C -1.478 176.086 177.584 -0.032 0.000 1.062 58 A CA -0.260 51.760 52.037 -0.028 0.000 0.666 58 A CB 0.705 19.707 19.000 0.003 0.000 1.281 58 A HN 0.549 nan 8.150 nan 0.000 0.421 59 V N 1.822 121.724 119.914 -0.021 0.000 2.398 59 V HA 0.537 4.657 4.120 -0.000 0.000 0.282 59 V C -0.022 176.162 176.094 0.150 0.000 1.014 59 V CA -0.236 62.068 62.300 0.006 0.000 0.838 59 V CB 0.971 32.701 31.823 -0.155 0.000 1.018 59 V HN 1.362 nan 8.190 nan 0.000 0.432 60 V N 2.165 122.167 119.914 0.148 0.000 3.093 60 V HA 0.992 5.112 4.120 -0.000 0.000 0.320 60 V C 0.331 176.507 176.094 0.137 0.000 1.093 60 V CA -0.553 61.836 62.300 0.149 0.000 1.016 60 V CB 1.481 33.349 31.823 0.076 0.000 1.096 60 V HN 0.853 nan 8.190 nan 0.000 0.452 72 C N 1.909 121.208 119.300 -0.002 0.000 2.431 72 C HA 0.795 5.255 4.460 -0.000 0.000 0.321 72 C C -0.358 174.628 174.990 -0.008 0.000 1.202 72 C CA -0.240 58.773 59.018 -0.009 0.000 1.398 72 C CB 1.224 28.960 27.740 -0.006 0.000 2.047 72 C HN 0.557 nan 8.230 nan 0.000 0.465 73 T N 4.687 119.227 114.554 -0.024 0.000 2.772 73 T HA 0.431 4.781 4.350 -0.000 0.000 0.288 73 T C -0.519 174.174 174.700 -0.013 0.000 0.994 73 T CA -0.325 61.762 62.100 -0.022 0.000 0.951 73 T CB 0.526 69.359 68.868 -0.059 0.000 0.933 73 T HN 0.278 nan 8.240 nan 0.000 0.447 74 L N 4.432 125.666 121.223 0.018 0.000 2.268 74 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 74 L C -0.348 176.538 176.870 0.027 0.000 1.064 74 L CA -0.391 54.466 54.840 0.029 0.000 0.824 74 L CB 0.537 42.637 42.059 0.070 0.000 1.202 74 L HN 0.472 nan 8.230 nan 0.000 0.433 75 L N 4.605 125.831 121.223 0.004 0.000 2.287 75 L HA 0.650 4.990 4.340 -0.000 0.000 0.287 75 L C -0.528 176.345 176.870 0.005 0.000 1.022 75 L CA 0.301 55.146 54.840 0.008 0.000 0.814 75 L CB 0.999 43.054 42.059 -0.007 0.000 1.217 75 L HN 0.695 nan 8.230 nan 0.000 0.420 85 R N -0.277 120.242 120.500 0.032 0.000 2.055 85 R HA 0.004 4.344 4.340 -0.000 0.000 0.228 85 R C 1.936 178.287 176.300 0.084 0.000 1.143 85 R CA 1.093 57.220 56.100 0.044 0.000 0.945 85 R CB -0.263 30.055 30.300 0.030 0.000 0.841 85 R HN 0.144 nan 8.270 nan 0.000 0.429 86 V N 0.783 120.751 119.914 0.089 0.000 2.250 86 V HA -0.286 3.834 4.120 -0.000 0.000 0.253 86 V C 2.402 178.587 176.094 0.151 0.000 1.065 86 V CA 2.321 64.701 62.300 0.133 0.000 1.039 86 V CB -1.067 30.775 31.823 0.031 0.000 0.647 86 V HN 0.658 nan 8.190 nan 0.000 0.446 87 G N -1.317 107.533 108.800 0.083 0.000 2.443 87 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 87 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 87 G C 1.563 176.507 174.900 0.074 0.000 1.131 87 G CA 0.627 45.770 45.100 0.072 0.000 0.775 87 G HN 0.478 nan 8.290 nan 0.000 0.547 88 L N 0.185 121.449 121.223 0.067 0.000 2.201 88 L HA 0.045 4.385 4.340 -0.000 0.000 0.212 88 L C 2.879 179.780 176.870 0.050 0.000 1.105 88 L CA 0.832 55.703 54.840 0.052 0.000 0.775 88 L CB -0.130 41.954 42.059 0.041 0.000 0.913 88 L HN 0.315 nan 8.230 nan 0.000 0.440 89 L N -1.254 120.014 121.223 0.075 0.000 2.653 89 L HA 0.276 4.616 4.340 -0.000 0.000 0.231 89 L C 2.583 179.523 176.870 0.117 0.000 1.153 89 L CA 0.925 55.781 54.840 0.027 0.000 0.933 89 L CB -1.832 40.167 42.059 -0.101 0.000 1.175 89 L HN 0.332 nan 8.230 nan 0.000 0.473 90 R N -0.262 120.329 120.500 0.152 0.000 2.285 90 R HA 0.220 4.559 4.340 -0.000 0.000 0.213 90 R C 1.078 177.452 176.300 0.124 0.000 1.068 90 R CA 1.757 57.960 56.100 0.171 0.000 1.004 90 R CB -1.447 28.915 30.300 0.103 0.000 0.873 90 R HN 1.211 nan 8.270 nan 0.000 0.467 91 D N -1.671 118.774 120.400 0.076 0.000 2.940 91 D HA 0.625 5.265 4.640 -0.000 0.000 0.366 91 D C 0.004 176.316 176.300 0.020 0.000 1.446 91 D CA 0.292 54.322 54.000 0.051 0.000 0.780 91 D CB 0.375 41.198 40.800 0.039 0.000 1.206 91 D HN 0.824 nan 8.370 nan 0.000 0.454 92 A N 0.192 123.005 122.820 -0.012 0.000 3.266 92 A HA 0.769 5.089 4.320 -0.000 0.000 0.310 92 A C -0.122 177.376 177.584 -0.142 0.000 1.066 92 A CA 0.243 52.245 52.037 -0.058 0.000 0.839 92 A CB 0.275 19.242 19.000 -0.054 0.000 1.192 92 A HN 1.830 nan 8.150 nan 0.000 0.496 93 V N -0.464 119.389 119.914 -0.102 0.000 2.854 93 V HA 0.692 4.812 4.120 -0.000 0.000 0.274 93 V C -0.175 175.901 176.094 -0.029 0.000 1.423 93 V CA -0.069 62.150 62.300 -0.135 0.000 0.925 93 V CB 0.248 31.855 31.823 -0.359 0.000 1.116 93 V HN 1.614 nan 8.190 nan 0.000 0.459 99 I N 1.888 122.424 120.570 -0.056 0.000 2.331 99 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 99 I C -0.020 176.074 176.117 -0.038 0.000 0.998 99 I CA -0.994 60.260 61.300 -0.075 0.000 1.267 99 I CB 1.928 39.856 38.000 -0.121 0.000 1.386 99 I HN 0.163 nan 8.210 nan 0.000 0.476 100 V N 7.873 127.767 119.914 -0.033 0.000 2.334 100 V HA 0.364 4.483 4.120 -0.000 0.000 0.281 100 V C -0.071 176.000 176.094 -0.038 0.000 1.016 100 V CA -0.525 61.761 62.300 -0.024 0.000 0.832 100 V CB 1.126 32.948 31.823 -0.001 0.000 0.999 100 V HN 0.467 nan 8.190 nan 0.000 0.439 101 L N 6.394 127.585 121.223 -0.054 0.000 2.277 101 L HA 0.571 4.911 4.340 -0.000 0.000 0.284 101 L C -0.386 176.428 176.870 -0.093 0.000 1.028 101 L CA -0.197 54.603 54.840 -0.066 0.000 0.835 101 L CB 1.162 43.175 42.059 -0.075 0.000 1.215 101 L HN 0.482 nan 8.230 nan 0.000 0.425 102 I N 2.521 123.034 120.570 -0.094 0.000 2.304 102 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 102 I C 0.215 176.267 176.117 -0.108 0.000 1.018 102 I CA 0.136 61.354 61.300 -0.137 0.000 1.260 102 I CB 1.544 39.444 38.000 -0.167 0.000 1.390 102 I HN 0.541 nan 8.210 nan 0.000 0.475 103 S N 4.094 119.713 115.700 -0.135 0.000 2.564 103 S HA 0.313 4.782 4.470 -0.000 0.000 0.274 103 S C 0.264 174.769 174.600 -0.159 0.000 1.124 103 S CA -0.628 57.498 58.200 -0.122 0.000 0.869 103 S CB 1.746 64.872 63.200 -0.123 0.000 1.105 103 S HN 0.629 nan 8.310 nan 0.000 0.472 104 N N 1.782 120.399 118.700 -0.139 0.000 2.422 104 N HA 0.220 4.960 4.740 -0.000 0.000 0.181 104 N C 0.704 176.111 175.510 -0.172 0.000 1.080 104 N CA 0.941 53.890 53.050 -0.168 0.000 0.893 104 N CB 0.022 38.441 38.487 -0.113 0.000 0.973 104 N HN 0.643 nan 8.380 nan 0.000 0.456 105 G N -0.436 108.265 108.800 -0.165 0.000 2.695 105 G HA2 0.505 4.465 3.960 -0.000 0.000 0.213 105 G HA3 0.505 4.465 3.960 -0.000 0.000 0.213 105 G C -0.898 173.841 174.900 -0.268 0.000 1.406 105 G CA -0.304 44.684 45.100 -0.187 0.000 1.049 105 G HN 0.165 nan 8.290 nan 0.000 0.573 106 I N -1.669 118.707 120.570 -0.323 0.000 2.730 106 I HA 0.516 4.686 4.170 -0.000 0.000 0.298 106 I C -0.601 175.304 176.117 -0.354 0.000 1.089 106 I CA -0.380 60.636 61.300 -0.473 0.000 1.041 106 I CB 2.149 39.647 38.000 -0.837 0.000 1.235 106 I HN 0.587 nan 8.210 nan 0.000 0.423 107 D N 3.719 123.929 120.400 -0.316 0.000 2.800 107 D HA -0.206 4.434 4.640 -0.000 0.000 0.232 107 D C 0.762 176.939 176.300 -0.204 0.000 1.137 107 D CA 1.476 55.357 54.000 -0.198 0.000 0.718 107 D CB -0.683 40.038 40.800 -0.131 0.000 1.084 107 D HN 0.557 nan 8.370 nan 0.000 0.432 108 I N -2.980 117.449 120.570 -0.236 0.000 3.419 108 I HA 0.158 4.328 4.170 -0.000 0.000 0.286 108 I C 1.694 177.664 176.117 -0.244 0.000 1.268 108 I CA 0.546 61.725 61.300 -0.201 0.000 1.414 108 I CB 0.045 37.943 38.000 -0.170 0.000 1.074 108 I HN -0.114 nan 8.210 nan 0.000 0.457 109 E N 1.477 121.426 120.200 -0.418 0.000 2.140 109 E HA 0.041 4.391 4.350 -0.000 0.000 0.191 109 E C -0.482 175.854 176.600 -0.440 0.000 0.973 109 E CA 0.565 56.635 56.400 -0.551 0.000 0.829 109 E CB -1.515 27.516 29.700 -1.114 0.000 0.781 109 E HN 0.381 nan 8.360 nan 0.000 0.466 110 P HA -0.218 nan 4.420 nan 0.000 0.215 110 P C 1.185 178.445 177.300 -0.067 0.000 1.157 110 P CA 1.345 64.361 63.100 -0.141 0.000 0.874 110 P CB 0.101 31.778 31.700 -0.039 0.000 0.790 111 E N -0.432 119.724 120.200 -0.074 0.000 2.070 111 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 111 E C 1.872 178.460 176.600 -0.020 0.000 1.004 111 E CA 1.455 57.830 56.400 -0.041 0.000 0.805 111 E CB -0.349 29.327 29.700 -0.041 0.000 0.744 111 E HN -0.021 nan 8.360 nan 0.000 0.451 112 V N 0.920 120.832 119.914 -0.003 0.000 2.358 112 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 112 V C 2.402 178.582 176.094 0.143 0.000 1.047 112 V CA 1.632 63.990 62.300 0.097 0.000 1.035 112 V CB -0.677 31.197 31.823 0.085 0.000 0.658 112 V HN 0.372 nan 8.190 nan 0.000 0.452 113 A N 0.262 123.122 122.820 0.067 0.000 1.865 113 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 113 A C 2.464 180.097 177.584 0.082 0.000 1.191 113 A CA 2.332 54.433 52.037 0.106 0.000 0.623 113 A CB -0.993 18.076 19.000 0.114 0.000 0.826 113 A HN 0.591 nan 8.150 nan 0.000 0.444 114 A N -0.324 122.515 122.820 0.032 0.000 1.948 114 A HA 0.049 4.369 4.320 -0.000 0.000 0.220 114 A C 2.459 180.000 177.584 -0.071 0.000 1.177 114 A CA 2.461 54.495 52.037 -0.005 0.000 0.636 114 A CB -0.952 18.039 19.000 -0.015 0.000 0.815 114 A HN 1.175 nan 8.150 nan 0.000 0.449 115 A N -1.899 120.826 122.820 -0.158 0.000 1.970 115 A HA 0.295 4.615 4.320 -0.000 0.000 0.216 115 A C 0.729 177.951 177.584 -0.602 0.000 1.170 115 A CA 0.703 52.484 52.037 -0.427 0.000 0.645 115 A CB -0.250 18.373 19.000 -0.628 0.000 0.816 115 A HN 0.464 nan 8.150 nan 0.000 0.447 116 F N 0.947 120.902 119.950 0.009 0.000 2.627 116 F HA 0.307 4.834 4.527 -0.000 0.000 0.329 116 F C -2.004 173.808 175.800 0.019 0.000 1.378 116 F CA -2.671 55.336 58.000 0.012 0.000 1.134 116 F CB 0.256 39.262 39.000 0.010 0.000 1.229 116 F HN 0.082 nan 8.300 nan 0.000 0.537 121 V N 5.639 125.590 119.914 0.062 0.000 2.370 121 V HA 0.463 4.583 4.120 -0.000 0.000 0.283 121 V C 0.075 176.205 176.094 0.059 0.000 1.023 121 V CA -0.455 61.879 62.300 0.056 0.000 0.857 121 V CB 1.164 33.037 31.823 0.084 0.000 0.985 121 V HN 0.548 nan 8.190 nan 0.000 0.443 122 I N 3.865 124.452 120.570 0.028 0.000 2.328 122 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 122 I C 0.364 176.483 176.117 0.003 0.000 1.012 122 I CA 0.085 61.399 61.300 0.024 0.000 1.195 122 I CB 1.664 39.673 38.000 0.015 0.000 1.350 122 I HN 0.568 nan 8.210 nan 0.000 0.464 123 S N 4.385 120.094 115.700 0.014 0.000 2.499 123 S HA 0.691 5.161 4.470 -0.000 0.000 0.279 123 S C -0.011 174.557 174.600 -0.053 0.000 1.219 123 S CA -0.512 57.676 58.200 -0.020 0.000 1.062 123 S CB 0.942 64.155 63.200 0.021 0.000 0.978 123 S HN 0.757 nan 8.310 nan 0.000 0.489 124 G N 3.634 112.371 108.800 -0.105 0.000 2.487 124 G HA2 0.569 4.529 3.960 -0.000 0.000 0.314 124 G HA3 0.569 4.529 3.960 -0.000 0.000 0.314 124 G C -1.487 173.298 174.900 -0.192 0.000 1.267 124 G CA -0.482 44.518 45.100 -0.167 0.000 0.937 124 G HN 0.644 nan 8.290 nan 0.000 0.481 125 L N 3.229 124.345 121.223 -0.179 0.000 2.294 125 L HA 0.793 5.133 4.340 -0.000 0.000 0.283 125 L C 0.321 177.033 176.870 -0.264 0.000 1.015 125 L CA -0.828 53.873 54.840 -0.232 0.000 0.831 125 L CB 1.072 43.033 42.059 -0.163 0.000 1.217 125 L HN 0.613 nan 8.230 nan 0.000 0.420 126 A N 5.014 127.632 122.820 -0.336 0.000 2.301 126 A HA 0.701 5.021 4.320 -0.000 0.000 0.312 126 A C -1.074 176.298 177.584 -0.353 0.000 1.182 126 A CA -0.269 51.643 52.037 -0.209 0.000 0.826 126 A CB 0.078 19.024 19.000 -0.089 0.000 1.134 126 A HN 0.610 nan 8.150 nan 0.000 0.501 127 F N 2.550 122.452 119.950 -0.080 0.000 2.382 127 F HA 0.673 5.200 4.527 -0.000 0.000 0.361 127 F C -0.109 175.654 175.800 -0.061 0.000 1.109 127 F CA -0.378 57.529 58.000 -0.155 0.000 1.031 127 F CB 1.266 40.110 39.000 -0.260 0.000 1.234 127 F HN 0.481 nan 8.300 nan 0.000 0.445 128 I N 1.420 122.032 120.570 0.070 0.000 2.739 128 I HA 0.431 4.601 4.170 -0.000 0.000 0.288 128 I C -0.931 175.218 176.117 0.053 0.000 1.582 128 I CA -0.437 60.912 61.300 0.082 0.000 1.035 128 I CB 1.854 39.822 38.000 -0.053 0.000 1.432 128 I HN 0.579 nan 8.210 nan 0.000 0.444 129 G N 6.688 115.539 108.800 0.084 0.000 2.696 129 G HA2 0.531 4.491 3.960 -0.000 0.000 0.329 129 G HA3 0.531 4.491 3.960 -0.000 0.000 0.329 129 G C -1.332 173.509 174.900 -0.098 0.000 0.973 129 G CA -0.296 44.828 45.100 0.040 0.000 1.257 129 G HN 0.401 nan 8.290 nan 0.000 0.456 130 V N 2.388 122.236 119.914 -0.109 0.000 2.709 130 V HA 0.840 4.960 4.120 -0.000 0.000 0.308 130 V C -0.547 175.519 176.094 -0.047 0.000 1.062 130 V CA -0.338 61.882 62.300 -0.133 0.000 0.901 130 V CB 2.617 34.262 31.823 -0.297 0.000 1.003 130 V HN 0.570 nan 8.190 nan 0.000 0.425 131 T N 6.038 120.606 114.554 0.022 0.000 2.886 131 T HA 0.441 4.791 4.350 -0.000 0.000 0.292 131 T C -0.661 174.130 174.700 0.152 0.000 1.012 131 T CA -0.529 61.624 62.100 0.087 0.000 0.982 131 T CB 1.428 70.364 68.868 0.113 0.000 1.018 131 T HN 0.763 nan 8.240 nan 0.000 0.451 132 R N 2.227 122.801 120.500 0.123 0.000 2.235 132 R HA 0.269 4.609 4.340 -0.000 0.000 0.338 132 R C 1.361 177.731 176.300 0.116 0.000 1.087 132 R CA -0.132 56.042 56.100 0.124 0.000 0.948 132 R CB 0.077 30.436 30.300 0.099 0.000 1.099 132 R HN 0.860 nan 8.270 nan 0.000 0.483 133 T N 0.719 115.350 114.554 0.127 0.000 3.014 133 T HA 0.226 4.576 4.350 -0.000 0.000 0.263 133 T C 0.662 175.397 174.700 0.059 0.000 1.078 133 T CA 0.553 62.711 62.100 0.098 0.000 1.135 133 T CB 0.247 69.165 68.868 0.083 0.000 0.895 133 T HN 0.526 nan 8.240 nan 0.000 0.480 134 A N 0.864 123.718 122.820 0.057 0.000 2.599 134 A HA 0.696 5.016 4.320 -0.000 0.000 0.290 134 A C -3.204 174.408 177.584 0.046 0.000 1.101 134 A CA -1.847 50.214 52.037 0.040 0.000 0.674 134 A CB 0.403 19.417 19.000 0.023 0.000 1.277 134 A HN 0.064 nan 8.150 nan 0.000 0.419 135 P HA 0.321 nan 4.420 nan 0.000 0.264 135 P C 0.965 178.285 177.300 0.033 0.000 1.193 135 P CA 2.283 65.405 63.100 0.037 0.000 0.763 135 P CB 0.529 32.245 31.700 0.027 0.000 0.810 136 G N 1.744 110.570 108.800 0.044 0.000 2.168 136 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.263 136 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.263 136 G C -0.089 174.846 174.900 0.059 0.000 0.977 136 G CA -0.204 44.922 45.100 0.043 0.000 0.659 136 G HN 0.559 nan 8.290 nan 0.000 0.533 137 E N 0.220 120.463 120.200 0.072 0.000 2.220 137 E HA 0.491 4.841 4.350 -0.000 0.000 0.256 137 E C -0.356 176.320 176.600 0.126 0.000 0.881 137 E CA -0.639 55.810 56.400 0.082 0.000 0.766 137 E CB 1.515 31.245 29.700 0.051 0.000 1.187 137 E HN 0.209 nan 8.360 nan 0.000 0.419 138 I N 1.886 122.556 120.570 0.167 0.000 2.474 138 I HA 0.346 4.515 4.170 -0.000 0.000 0.294 138 I C -0.375 175.933 176.117 0.317 0.000 1.005 138 I CA -0.957 60.477 61.300 0.222 0.000 1.113 138 I CB 1.244 39.382 38.000 0.229 0.000 1.289 138 I HN 0.500 nan 8.210 nan 0.000 0.436 139 W N 6.712 128.068 121.300 0.093 0.000 2.393 139 W HA 0.314 4.974 4.660 -0.000 0.000 0.315 139 W C -0.387 176.192 176.519 0.100 0.000 1.009 139 W CA -0.812 56.587 57.345 0.090 0.000 1.313 139 W CB 0.247 29.738 29.460 0.051 0.000 1.269 139 W HN 0.536 nan 8.180 nan 0.000 0.420 140 H N 5.812 124.949 119.070 0.112 0.000 2.742 140 H HA 0.111 4.667 4.556 -0.000 0.000 0.302 140 H C 0.538 175.684 175.328 -0.302 0.000 1.069 140 H CA 0.627 56.594 56.048 -0.136 0.000 1.446 140 H CB 1.130 30.916 29.762 0.040 0.000 1.462 140 H HN 0.566 nan 8.280 nan 0.000 0.499 141 Q N 3.328 122.725 119.800 -0.672 0.000 2.514 141 Q HA 0.293 4.633 4.340 -0.000 0.000 0.208 141 Q C -0.164 175.468 176.000 -0.613 0.000 0.938 141 Q CA 0.265 55.650 55.803 -0.697 0.000 0.892 141 Q CB 0.893 29.227 28.738 -0.674 0.000 1.050 141 Q HN 0.646 nan 8.270 nan 0.000 0.595 142 A N -0.748 121.770 122.820 -0.503 0.000 2.556 142 A HA 0.576 4.896 4.320 -0.000 0.000 0.294 142 A C -1.311 176.166 177.584 -0.179 0.000 1.091 142 A CA -0.606 51.160 52.037 -0.452 0.000 0.704 142 A CB 0.705 19.409 19.000 -0.494 0.000 1.300 142 A HN 0.274 nan 8.150 nan 0.000 0.406 143 Y N -0.657 119.593 120.300 -0.083 0.000 2.903 143 Y HA -0.139 4.411 4.550 -0.000 0.000 0.466 143 Y C 1.867 177.861 175.900 0.156 0.000 1.201 143 Y CA 1.605 59.705 58.100 0.001 0.000 2.493 143 Y CB -1.541 36.897 38.460 -0.038 0.000 1.237 143 Y HN 2.245 nan 8.280 nan 0.000 0.633 144 G N -1.375 107.623 108.800 0.331 0.000 3.033 144 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.208 144 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.208 144 G C 0.102 175.175 174.900 0.288 0.000 1.006 144 G CA -0.124 45.123 45.100 0.246 0.000 0.808 144 G HN 0.624 nan 8.290 nan 0.000 0.499 145 R N 0.550 121.187 120.500 0.229 0.000 2.505 145 R HA 0.212 4.552 4.340 -0.000 0.000 0.274 145 R C -0.772 175.648 176.300 0.201 0.000 0.955 145 R CA 0.389 56.587 56.100 0.164 0.000 1.109 145 R CB 0.066 30.378 30.300 0.020 0.000 0.890 145 R HN 0.408 nan 8.270 nan 0.000 0.415 146 L N 5.854 127.109 121.223 0.053 0.000 2.376 146 L HA 0.407 4.747 4.340 -0.000 0.000 0.275 146 L C -0.978 175.847 176.870 -0.076 0.000 0.987 146 L CA -0.329 54.425 54.840 -0.143 0.000 0.828 146 L CB 1.847 43.544 42.059 -0.603 0.000 1.249 146 L HN 0.687 nan 8.230 nan 0.000 0.409 147 M N 6.115 125.711 119.600 -0.007 0.000 2.300 147 M HA 0.544 5.024 4.480 -0.000 0.000 0.348 147 M C -1.227 175.049 176.300 -0.040 0.000 1.151 147 M CA -0.389 54.921 55.300 0.016 0.000 1.046 147 M CB 1.574 34.244 32.600 0.116 0.000 1.647 147 M HN 0.464 nan 8.290 nan 0.000 0.451 148 L N 1.737 122.947 121.223 -0.021 0.000 2.422 148 L HA 0.988 5.327 4.340 -0.000 0.000 0.264 148 L C -0.119 176.758 176.870 0.011 0.000 0.984 148 L CA -0.589 54.239 54.840 -0.020 0.000 0.819 148 L CB 2.461 44.514 42.059 -0.010 0.000 1.330 148 L HN 0.859 nan 8.230 nan 0.000 0.410 149 G N 0.995 109.806 108.800 0.019 0.000 2.601 149 G HA2 0.328 4.288 3.960 -0.000 0.000 0.291 149 G HA3 0.328 4.288 3.960 -0.000 0.000 0.291 149 G C -1.829 173.101 174.900 0.050 0.000 1.456 149 G CA -0.811 44.309 45.100 0.034 0.000 0.804 149 G HN 0.562 nan 8.290 nan 0.000 0.499 150 N N -0.758 117.973 118.700 0.052 0.000 2.482 150 N HA 0.385 5.125 4.740 -0.000 0.000 0.260 150 N C -0.991 174.582 175.510 0.105 0.000 1.236 150 N CA -0.043 53.051 53.050 0.074 0.000 0.938 150 N CB 1.009 39.527 38.487 0.052 0.000 1.128 150 N HN 0.528 nan 8.380 nan 0.000 0.448 151 Y N 1.605 121.912 120.300 0.012 0.000 2.361 151 Y HA 0.369 4.919 4.550 -0.000 0.000 0.332 151 Y C -1.734 174.184 175.900 0.030 0.000 1.101 151 Y CA -2.073 56.037 58.100 0.016 0.000 1.137 151 Y CB 1.413 39.874 38.460 0.003 0.000 1.207 151 Y HN 0.570 nan 8.280 nan 0.000 0.463 152 P HA 0.177 nan 4.420 nan 0.000 0.230 152 P C -0.527 176.603 177.300 -0.284 0.000 1.158 152 P CA 1.057 63.608 63.100 -0.915 0.000 0.769 152 P CB 0.303 31.628 31.700 -0.624 0.000 0.807 153 G N -2.852 105.874 108.800 -0.122 0.000 2.451 153 G HA2 0.522 4.482 3.960 -0.000 0.000 0.292 153 G HA3 0.522 4.482 3.960 -0.000 0.000 0.292 153 G C -0.948 173.948 174.900 -0.005 0.000 1.427 153 G CA -0.079 45.007 45.100 -0.023 0.000 0.792 153 G HN 0.257 nan 8.290 nan 0.000 0.498 154 G N -2.416 106.391 108.800 0.011 0.000 2.570 154 G HA2 0.425 4.384 3.960 -0.000 0.000 0.686 154 G HA3 0.425 4.384 3.960 -0.000 0.000 0.686 154 G C -1.224 173.689 174.900 0.021 0.000 1.257 154 G CA 0.021 45.129 45.100 0.014 0.000 0.846 154 G HN 1.703 nan 8.290 nan 0.000 0.627 155 V N 1.652 121.578 119.914 0.020 0.000 2.488 155 V HA 0.687 4.807 4.120 -0.000 0.000 0.293 155 V C 0.709 176.816 176.094 0.020 0.000 1.027 155 V CA 0.047 62.361 62.300 0.022 0.000 0.862 155 V CB 1.360 33.196 31.823 0.021 0.000 1.008 155 V HN 1.696 nan 8.190 nan 0.000 0.428 156 S N 2.825 118.538 115.700 0.022 0.000 2.707 156 S HA 0.456 4.926 4.470 -0.000 0.000 0.276 156 S C 0.913 175.525 174.600 0.019 0.000 1.179 156 S CA -0.247 57.965 58.200 0.020 0.000 0.992 156 S CB 1.773 64.986 63.200 0.021 0.000 1.030 156 S HN 0.622 nan 8.310 nan 0.000 0.554 157 E N 0.571 120.781 120.200 0.017 0.000 2.077 157 E HA -0.107 4.242 4.350 -0.000 0.000 0.193 157 E C 2.179 178.790 176.600 0.017 0.000 0.989 157 E CA 1.329 57.738 56.400 0.016 0.000 0.800 157 E CB -0.246 29.462 29.700 0.013 0.000 0.746 157 E HN 0.688 nan 8.360 nan 0.000 0.452 158 R N -0.361 120.149 120.500 0.018 0.000 2.096 158 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 158 R C 2.145 178.458 176.300 0.022 0.000 1.139 158 R CA 1.671 57.781 56.100 0.018 0.000 0.952 158 R CB -0.380 29.930 30.300 0.017 0.000 0.854 158 R HN 0.135 nan 8.270 nan 0.000 0.436 159 V N 1.343 121.272 119.914 0.026 0.000 2.287 159 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 159 V C 2.208 178.324 176.094 0.037 0.000 1.053 159 V CA 2.019 64.339 62.300 0.033 0.000 1.027 159 V CB -0.392 31.450 31.823 0.031 0.000 0.646 159 V HN 0.399 nan 8.190 nan 0.000 0.447 160 K N -0.468 119.950 120.400 0.030 0.000 2.097 160 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 160 K C 2.168 178.785 176.600 0.028 0.000 1.050 160 K CA 1.781 58.086 56.287 0.029 0.000 0.938 160 K CB -0.379 32.134 32.500 0.022 0.000 0.718 160 K HN 0.480 nan 8.250 nan 0.000 0.442 161 T N 1.981 116.548 114.554 0.022 0.000 2.812 161 T HA -0.034 4.316 4.350 -0.000 0.000 0.264 161 T C 1.850 176.549 174.700 -0.002 0.000 1.042 161 T CA 0.645 62.754 62.100 0.015 0.000 1.140 161 T CB -0.069 68.810 68.868 0.017 0.000 0.870 161 T HN 0.104 nan 8.240 nan 0.000 0.445 162 L N 0.683 121.906 121.223 -0.000 0.000 2.012 162 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 162 L C 3.004 179.910 176.870 0.059 0.000 1.073 162 L CA 1.482 56.309 54.840 -0.021 0.000 0.748 162 L CB -0.656 41.437 42.059 0.056 0.000 0.891 162 L HN 0.281 nan 8.230 nan 0.000 0.431 163 A N -0.250 122.640 122.820 0.117 0.000 1.877 163 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 163 A C 2.499 180.152 177.584 0.114 0.000 1.186 163 A CA 1.718 53.853 52.037 0.163 0.000 0.620 163 A CB -0.796 18.262 19.000 0.097 0.000 0.822 163 A HN 0.447 nan 8.150 nan 0.000 0.443 164 A N -0.064 122.788 122.820 0.053 0.000 1.917 164 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 164 A C 2.506 180.092 177.584 0.004 0.000 1.182 164 A CA 2.486 54.541 52.037 0.030 0.000 0.633 164 A CB -1.086 17.925 19.000 0.019 0.000 0.819 164 A HN 1.152 nan 8.150 nan 0.000 0.448 165 A N -1.231 121.553 122.820 -0.060 0.000 1.902 165 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 165 A C 1.943 179.386 177.584 -0.235 0.000 1.181 165 A CA 1.642 53.575 52.037 -0.174 0.000 0.623 165 A CB -0.733 18.034 19.000 -0.388 0.000 0.818 165 A HN 0.468 nan 8.150 nan 0.000 0.443 166 F N 0.251 120.175 119.950 -0.043 0.000 2.186 166 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 166 F C 2.522 178.316 175.800 -0.009 0.000 1.090 166 F CA 1.365 59.350 58.000 -0.026 0.000 1.307 166 F CB -0.317 38.689 39.000 0.011 0.000 1.019 166 F HN 0.198 nan 8.300 nan 0.000 0.489 167 E N 0.520 120.815 120.200 0.160 0.000 2.085 167 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 167 E C 2.483 179.112 176.600 0.048 0.000 0.994 167 E CA 1.598 58.054 56.400 0.092 0.000 0.801 167 E CB -0.503 29.235 29.700 0.065 0.000 0.743 167 E HN 0.565 nan 8.360 nan 0.000 0.453 168 E N 1.015 121.228 120.200 0.021 0.000 2.058 168 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 168 E C 2.010 178.599 176.600 -0.017 0.000 0.997 168 E CA 1.597 57.995 56.400 -0.003 0.000 0.801 168 E CB -0.766 28.926 29.700 -0.014 0.000 0.746 168 E HN 0.304 nan 8.360 nan 0.000 0.450 169 A N -1.200 121.603 122.820 -0.029 0.000 2.216 169 A HA 0.417 4.737 4.320 -0.000 0.000 0.214 169 A C 2.264 179.826 177.584 -0.036 0.000 1.160 169 A CA 1.627 53.626 52.037 -0.064 0.000 0.725 169 A CB -0.328 18.610 19.000 -0.103 0.000 0.784 169 A HN 1.575 nan 8.150 nan 0.000 0.472 170 G N -1.166 107.643 108.800 0.015 0.000 2.380 170 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.197 170 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.197 170 G C 0.320 175.258 174.900 0.065 0.000 1.001 170 G CA -0.087 45.030 45.100 0.028 0.000 0.668 170 G HN 1.070 nan 8.290 nan 0.000 0.483 171 I N -0.952 119.677 120.570 0.098 0.000 2.918 171 I HA 0.731 4.901 4.170 -0.000 0.000 0.316 171 I C -0.691 175.496 176.117 0.117 0.000 1.001 171 I CA -1.073 60.305 61.300 0.130 0.000 1.142 171 I CB 0.885 38.999 38.000 0.190 0.000 1.356 171 I HN -0.205 nan 8.210 nan 0.000 0.524 172 D N 3.207 123.667 120.400 0.099 0.000 2.434 172 D HA 0.299 4.939 4.640 -0.000 0.000 0.252 172 D C 0.150 176.499 176.300 0.081 0.000 1.185 172 D CA 0.544 54.584 54.000 0.067 0.000 0.886 172 D CB 1.167 41.982 40.800 0.025 0.000 1.148 172 D HN 0.840 nan 8.370 nan 0.000 0.483 173 G N 3.158 112.012 108.800 0.090 0.000 3.302 173 G HA2 0.376 4.336 3.960 -0.000 0.000 0.338 173 G HA3 0.376 4.336 3.960 -0.000 0.000 0.338 173 G C -0.242 174.698 174.900 0.066 0.000 1.405 173 G CA -0.482 44.682 45.100 0.106 0.000 1.090 173 G HN 0.330 nan 8.290 nan 0.000 0.482 174 I N 2.423 123.011 120.570 0.029 0.000 2.304 174 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 174 I C 0.748 176.877 176.117 0.020 0.000 1.018 174 I CA -1.071 60.239 61.300 0.017 0.000 1.260 174 I CB 1.116 39.113 38.000 -0.006 0.000 1.390 174 I HN 0.422 nan 8.210 nan 0.000 0.475 175 A N 5.063 127.899 122.820 0.027 0.000 2.354 175 A HA 0.487 4.807 4.320 -0.000 0.000 0.281 175 A C 0.382 177.979 177.584 0.022 0.000 1.174 175 A CA -0.131 51.922 52.037 0.027 0.000 0.828 175 A CB 0.255 19.273 19.000 0.030 0.000 1.099 175 A HN 0.726 nan 8.150 nan 0.000 0.516 176 T N 1.002 115.570 114.554 0.024 0.000 2.863 176 T HA 0.357 4.707 4.350 -0.000 0.000 0.285 176 T C 0.599 175.317 174.700 0.031 0.000 1.009 176 T CA -0.399 61.717 62.100 0.027 0.000 0.989 176 T CB 1.337 70.224 68.868 0.032 0.000 1.004 176 T HN 0.695 nan 8.240 nan 0.000 0.455 177 E N 2.321 122.538 120.200 0.029 0.000 2.427 177 E HA 0.063 4.413 4.350 -0.000 0.000 0.196 177 E C 0.266 176.891 176.600 0.041 0.000 1.028 177 E CA 0.130 56.548 56.400 0.030 0.000 0.864 177 E CB 0.268 29.982 29.700 0.022 0.000 0.813 177 E HN 0.399 nan 8.360 nan 0.000 0.514 178 N N 0.694 119.426 118.700 0.055 0.000 2.757 178 N HA 0.044 4.784 4.740 -0.000 0.000 0.296 178 N C 0.280 175.843 175.510 0.089 0.000 1.874 178 N CA -0.060 53.042 53.050 0.086 0.000 0.885 178 N CB 0.348 38.898 38.487 0.105 0.000 1.242 178 N HN 0.080 nan 8.380 nan 0.000 0.488 179 I N 0.253 120.865 120.570 0.069 0.000 2.361 179 I HA -0.149 4.020 4.170 -0.000 0.000 0.251 179 I C 1.679 177.825 176.117 0.048 0.000 1.133 179 I CA 1.723 63.058 61.300 0.058 0.000 1.413 179 I CB -0.090 37.943 38.000 0.055 0.000 1.073 179 I HN 0.205 nan 8.210 nan 0.000 0.424 180 T N -0.386 114.190 114.554 0.035 0.000 2.770 180 T HA -0.128 4.222 4.350 -0.000 0.000 0.263 180 T C 1.802 176.514 174.700 0.020 0.000 1.039 180 T CA 1.972 64.032 62.100 -0.066 0.000 1.142 180 T CB -0.481 68.219 68.868 -0.279 0.000 0.868 180 T HN 0.362 nan 8.240 nan 0.000 0.435 181 T N 2.235 116.886 114.554 0.162 0.000 2.684 181 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 181 T C 2.402 177.234 174.700 0.220 0.000 1.036 181 T CA 1.241 63.519 62.100 0.297 0.000 1.148 181 T CB -0.641 68.399 68.868 0.287 0.000 0.863 181 T HN 0.424 nan 8.240 nan 0.000 0.436 182 A N 1.743 124.650 122.820 0.145 0.000 1.917 182 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 182 A C 2.384 180.029 177.584 0.103 0.000 1.182 182 A CA 1.746 53.861 52.037 0.129 0.000 0.633 182 A CB -0.564 18.505 19.000 0.114 0.000 0.819 182 A HN 0.420 nan 8.150 nan 0.000 0.448 183 R N -2.034 118.477 120.500 0.019 0.000 2.075 183 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 183 R C 2.064 178.300 176.300 -0.107 0.000 1.126 183 R CA 1.613 57.648 56.100 -0.108 0.000 0.963 183 R CB -0.368 29.784 30.300 -0.247 0.000 0.858 183 R HN 0.771 nan 8.270 nan 0.000 0.435 184 W N 1.204 122.497 121.300 -0.012 0.000 2.338 184 W HA -0.213 4.446 4.660 -0.000 0.000 0.304 184 W C 2.543 179.083 176.519 0.035 0.000 1.212 184 W CA 1.135 58.485 57.345 0.008 0.000 1.264 184 W CB -0.198 29.273 29.460 0.019 0.000 1.142 184 W HN 0.253 nan 8.180 nan 0.000 0.512 185 Q N 0.891 120.858 119.800 0.278 0.000 2.084 185 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 185 Q C 2.272 178.381 176.000 0.182 0.000 0.978 185 Q CA 1.767 57.694 55.803 0.207 0.000 0.844 185 Q CB -0.272 28.565 28.738 0.165 0.000 0.898 185 Q HN 0.199 nan 8.270 nan 0.000 0.426 186 K N -0.340 120.148 120.400 0.146 0.000 2.147 186 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 186 K C 2.146 178.822 176.600 0.128 0.000 1.049 186 K CA 1.261 57.615 56.287 0.112 0.000 0.936 186 K CB -0.350 32.118 32.500 -0.054 0.000 0.722 186 K HN 0.337 nan 8.250 nan 0.000 0.446 187 C N 0.507 119.855 119.300 0.080 0.000 2.422 187 C HA -0.055 4.404 4.460 -0.000 0.000 0.279 187 C C 2.387 177.460 174.990 0.138 0.000 1.305 187 C CA 0.619 59.675 59.018 0.064 0.000 1.757 187 C CB -0.763 26.956 27.740 -0.035 0.000 1.962 187 C HN 0.356 nan 8.230 nan 0.000 0.499 188 V N -0.585 119.441 119.914 0.187 0.000 2.317 188 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 188 V C 2.072 178.270 176.094 0.173 0.000 1.065 188 V CA 2.685 65.080 62.300 0.158 0.000 1.049 188 V CB -0.846 31.075 31.823 0.164 0.000 0.651 188 V HN 0.849 nan 8.190 nan 0.000 0.450 189 W N 0.639 121.982 121.300 0.072 0.000 2.488 189 W HA -0.026 4.634 4.660 -0.000 0.000 0.304 189 W C 2.466 179.068 176.519 0.138 0.000 1.175 189 W CA 1.171 58.606 57.345 0.150 0.000 1.365 189 W CB -0.199 29.351 29.460 0.151 0.000 1.131 189 W HN 0.181 nan 8.180 nan 0.000 0.520 190 N N 0.626 119.597 118.700 0.452 0.000 2.104 190 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 190 N C 1.655 177.193 175.510 0.048 0.000 1.024 190 N CA 2.169 55.396 53.050 0.295 0.000 0.853 190 N CB -1.124 37.470 38.487 0.178 0.000 1.008 190 N HN 0.226 nan 8.380 nan 0.000 0.424 191 A N 0.055 122.872 122.820 -0.006 0.000 2.067 191 A HA 0.184 4.504 4.320 -0.000 0.000 0.219 191 A C 2.171 179.644 177.584 -0.185 0.000 1.158 191 A CA 1.617 53.613 52.037 -0.069 0.000 0.661 191 A CB -0.386 18.592 19.000 -0.037 0.000 0.801 191 A HN 0.335 nan 8.150 nan 0.000 0.452 192 A N -1.002 121.623 122.820 -0.326 0.000 1.859 192 A HA 0.318 4.638 4.320 -0.000 0.000 0.212 192 A C 1.791 178.996 177.584 -0.631 0.000 1.238 192 A CA 1.020 52.705 52.037 -0.588 0.000 0.613 192 A CB -0.636 17.840 19.000 -0.874 0.000 0.904 192 A HN 0.366 nan 8.150 nan 0.000 0.457 193 F N 1.106 120.720 119.950 -0.560 0.000 2.206 193 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 193 F C 2.399 178.006 175.800 -0.321 0.000 1.090 193 F CA 1.067 58.720 58.000 -0.577 0.000 1.323 193 F CB -0.397 37.918 39.000 -1.141 0.000 1.028 193 F HN 0.203 nan 8.300 nan 0.000 0.492 194 N N 0.960 119.621 118.700 -0.064 0.000 2.039 194 N HA -0.127 4.613 4.740 -0.000 0.000 0.193 194 N C -0.744 174.739 175.510 -0.044 0.000 1.044 194 N CA 1.979 55.034 53.050 0.009 0.000 0.847 194 N CB -1.750 36.769 38.487 0.053 0.000 1.030 194 N HN 0.188 nan 8.380 nan 0.000 0.422 195 P HA -0.048 nan 4.420 nan 0.000 0.219 195 P C 1.550 178.797 177.300 -0.089 0.000 1.150 195 P CA 0.828 63.878 63.100 -0.084 0.000 0.814 195 P CB 0.057 31.719 31.700 -0.063 0.000 0.787 196 L N 0.913 122.075 121.223 -0.101 0.000 2.131 196 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 196 L C 2.855 179.708 176.870 -0.029 0.000 1.092 196 L CA 2.196 57.001 54.840 -0.057 0.000 0.759 196 L CB -1.924 40.071 42.059 -0.106 0.000 0.903 196 L HN 0.103 nan 8.230 nan 0.000 0.435 197 S N -1.666 114.018 115.700 -0.026 0.000 2.382 197 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 197 S C 1.940 176.511 174.600 -0.048 0.000 1.027 197 S CA 1.305 59.502 58.200 -0.006 0.000 0.991 197 S CB -0.741 62.468 63.200 0.015 0.000 0.823 197 S HN 0.169 nan 8.310 nan 0.000 0.469 198 V N 1.722 121.559 119.914 -0.128 0.000 2.379 198 V HA 0.086 4.206 4.120 -0.000 0.000 0.243 198 V C 2.530 178.443 176.094 -0.301 0.000 1.035 198 V CA 1.361 63.470 62.300 -0.319 0.000 1.035 198 V CB -0.730 30.810 31.823 -0.470 0.000 0.673 198 V HN 0.427 nan 8.190 nan 0.000 0.457 199 L N 1.066 122.175 121.223 -0.191 0.000 2.201 199 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 199 L C 2.474 179.310 176.870 -0.057 0.000 1.105 199 L CA 1.606 56.372 54.840 -0.123 0.000 0.775 199 L CB -0.559 41.461 42.059 -0.066 0.000 0.913 199 L HN 0.531 nan 8.230 nan 0.000 0.440 200 S N -0.685 114.996 115.700 -0.031 0.000 2.607 200 S HA 0.079 4.549 4.470 -0.000 0.000 0.224 200 S C 1.552 176.163 174.600 0.017 0.000 0.969 200 S CA 0.411 58.613 58.200 0.003 0.000 0.927 200 S CB 0.079 63.292 63.200 0.021 0.000 0.772 200 S HN 0.542 nan 8.310 nan 0.000 0.533 201 G N 0.243 109.054 108.800 0.017 0.000 2.136 201 G HA2 0.141 4.101 3.960 -0.000 0.000 0.242 201 G HA3 0.141 4.101 3.960 -0.000 0.000 0.242 201 G C 0.817 175.775 174.900 0.097 0.000 0.989 201 G CA 0.003 45.152 45.100 0.080 0.000 0.682 201 G HN 1.899 nan 8.290 nan 0.000 0.522 202 G N -1.355 107.486 108.800 0.069 0.000 2.186 202 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.130 202 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.130 202 G C 0.198 175.128 174.900 0.050 0.000 1.031 202 G CA -0.007 45.137 45.100 0.074 0.000 0.697 202 G HN 1.112 nan 8.290 nan 0.000 0.494 203 L N 1.156 122.405 121.223 0.043 0.000 2.436 203 L HA 0.444 4.784 4.340 -0.000 0.000 0.265 203 L C 0.991 177.888 176.870 0.044 0.000 1.168 203 L CA -0.387 54.481 54.840 0.046 0.000 0.815 203 L CB 0.492 42.582 42.059 0.052 0.000 1.109 203 L HN 0.510 nan 8.230 nan 0.000 0.462 204 D N -1.187 119.241 120.400 0.046 0.000 2.354 204 D HA 0.066 4.706 4.640 -0.000 0.000 0.247 204 D C 1.114 177.452 176.300 0.063 0.000 1.138 204 D CA -0.141 53.887 54.000 0.046 0.000 0.958 204 D CB 0.722 41.551 40.800 0.048 0.000 1.144 204 D HN 0.677 nan 8.370 nan 0.000 0.458 205 T N -1.150 113.434 114.554 0.051 0.000 2.759 205 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 205 T C 1.894 176.590 174.700 -0.007 0.000 1.042 205 T CA 0.918 62.994 62.100 -0.040 0.000 1.140 205 T CB -0.566 68.166 68.868 -0.225 0.000 0.864 205 T HN 0.404 nan 8.240 nan 0.000 0.455 206 L N 0.736 121.976 121.223 0.028 0.000 2.072 206 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 206 L C 2.770 179.692 176.870 0.087 0.000 1.079 206 L CA 1.403 56.275 54.840 0.053 0.000 0.752 206 L CB -0.543 41.571 42.059 0.091 0.000 0.906 206 L HN 0.182 nan 8.230 nan 0.000 0.436 207 D N 0.326 120.776 120.400 0.084 0.000 2.123 207 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 207 D C 2.223 178.579 176.300 0.094 0.000 0.992 207 D CA 1.354 55.405 54.000 0.086 0.000 0.833 207 D CB -0.015 40.827 40.800 0.071 0.000 0.954 207 D HN 0.309 nan 8.370 nan 0.000 0.455 208 I N 0.102 120.738 120.570 0.109 0.000 2.163 208 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 208 I C 2.363 178.548 176.117 0.112 0.000 1.081 208 I CA 0.477 61.849 61.300 0.120 0.000 1.353 208 I CB -0.126 37.973 38.000 0.165 0.000 1.054 208 I HN -0.011 nan 8.210 nan 0.000 0.407 209 L N 0.770 122.077 121.223 0.140 0.000 2.056 209 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 209 L C 2.736 179.640 176.870 0.057 0.000 1.078 209 L CA 2.183 57.044 54.840 0.036 0.000 0.749 209 L CB -0.586 41.394 42.059 -0.133 0.000 0.901 209 L HN 0.356 nan 8.230 nan 0.000 0.433 210 S N -2.467 113.313 115.700 0.133 0.000 2.428 210 S HA -0.141 4.329 4.470 -0.000 0.000 0.230 210 S C 1.799 176.503 174.600 0.172 0.000 1.014 210 S CA 1.200 59.560 58.200 0.267 0.000 0.957 210 S CB -1.066 62.299 63.200 0.276 0.000 0.784 210 S HN 0.653 nan 8.310 nan 0.000 0.499 211 T N -2.597 112.030 114.554 0.121 0.000 3.014 211 T HA 0.262 4.611 4.350 -0.000 0.000 0.250 211 T C 0.826 175.575 174.700 0.082 0.000 1.060 211 T CA -0.150 62.005 62.100 0.091 0.000 1.040 211 T CB 0.079 68.990 68.868 0.072 0.000 0.971 211 T HN 0.263 nan 8.240 nan 0.000 0.497 212 Q N 0.572 120.428 119.800 0.094 0.000 2.366 212 Q HA 0.314 4.654 4.340 -0.000 0.000 0.356 212 Q C 0.617 176.676 176.000 0.098 0.000 0.866 212 Q CA -0.105 55.763 55.803 0.108 0.000 1.109 212 Q CB 1.018 29.851 28.738 0.157 0.000 1.361 212 Q HN 0.657 nan 8.270 nan 0.000 0.404 213 E N 0.702 120.953 120.200 0.085 0.000 2.085 213 E HA -0.174 4.175 4.350 -0.000 0.000 0.194 213 E C 1.652 178.272 176.600 0.033 0.000 0.994 213 E CA 1.548 57.984 56.400 0.061 0.000 0.801 213 E CB 0.158 29.937 29.700 0.131 0.000 0.743 213 E HN 0.571 nan 8.360 nan 0.000 0.453 214 G N 0.530 109.366 108.800 0.059 0.000 2.440 214 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 214 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 214 G C 1.324 176.252 174.900 0.047 0.000 1.154 214 G CA 0.801 45.928 45.100 0.045 0.000 0.767 214 G HN 0.365 nan 8.290 nan 0.000 0.552 215 F N 1.362 121.250 119.950 -0.105 0.000 2.146 215 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 215 F C 2.655 178.326 175.800 -0.215 0.000 1.096 215 F CA 0.857 58.769 58.000 -0.148 0.000 1.275 215 F CB -0.517 38.432 39.000 -0.085 0.000 1.008 215 F HN 0.008 nan 8.300 nan 0.000 0.480 216 V N 1.133 120.871 119.914 -0.294 0.000 2.332 216 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 216 V C 2.580 178.442 176.094 -0.386 0.000 1.055 216 V CA 2.317 64.313 62.300 -0.508 0.000 1.038 216 V CB -0.695 30.844 31.823 -0.474 0.000 0.651 216 V HN 0.266 nan 8.190 nan 0.000 0.450 217 R N -0.018 120.348 120.500 -0.224 0.000 2.081 217 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 217 R C 2.439 178.620 176.300 -0.197 0.000 1.131 217 R CA 1.463 57.468 56.100 -0.159 0.000 0.960 217 R CB -0.609 29.645 30.300 -0.077 0.000 0.856 217 R HN 0.545 nan 8.270 nan 0.000 0.436 218 A N 1.176 123.833 122.820 -0.272 0.000 1.902 218 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 218 A C 2.139 179.496 177.584 -0.378 0.000 1.181 218 A CA 1.254 53.055 52.037 -0.394 0.000 0.623 218 A CB -0.465 18.077 19.000 -0.763 0.000 0.818 218 A HN 0.186 nan 8.150 nan 0.000 0.443 219 I N -0.848 119.472 120.570 -0.417 0.000 2.179 219 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 219 I C 2.728 178.729 176.117 -0.192 0.000 1.088 219 I CA 1.572 62.687 61.300 -0.308 0.000 1.357 219 I CB -0.345 37.374 38.000 -0.468 0.000 1.051 219 I HN 0.328 nan 8.210 nan 0.000 0.409 220 M N -0.261 119.216 119.600 -0.205 0.000 2.159 220 M HA -0.226 4.254 4.480 -0.000 0.000 0.263 220 M C 2.351 178.616 176.300 -0.057 0.000 1.063 220 M CA 1.603 56.838 55.300 -0.109 0.000 1.110 220 M CB -0.367 32.174 32.600 -0.099 0.000 1.374 220 M HN 0.260 nan 8.290 nan 0.000 0.411 221 Q N 0.208 119.963 119.800 -0.076 0.000 2.123 221 Q HA -0.127 4.213 4.340 -0.000 0.000 0.199 221 Q C 1.757 177.737 176.000 -0.033 0.000 0.966 221 Q CA 1.320 57.095 55.803 -0.047 0.000 0.845 221 Q CB -0.278 28.430 28.738 -0.050 0.000 0.907 221 Q HN 0.634 nan 8.270 nan 0.000 0.439 222 E N 0.346 120.526 120.200 -0.033 0.000 2.051 222 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 222 E C 2.030 178.632 176.600 0.002 0.000 0.991 222 E CA 0.640 57.039 56.400 -0.003 0.000 0.799 222 E CB 0.025 29.741 29.700 0.028 0.000 0.748 222 E HN 0.214 nan 8.360 nan 0.000 0.449 223 I N 1.048 121.631 120.570 0.022 0.000 2.208 223 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 223 I C 2.550 178.680 176.117 0.021 0.000 1.097 223 I CA 1.359 62.713 61.300 0.091 0.000 1.363 223 I CB -0.945 37.138 38.000 0.137 0.000 1.051 223 I HN 0.136 nan 8.210 nan 0.000 0.413 224 R N 1.092 121.592 120.500 -0.001 0.000 2.091 224 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 224 R C 2.302 178.539 176.300 -0.105 0.000 1.136 224 R CA 1.921 57.997 56.100 -0.039 0.000 0.959 224 R CB -0.126 30.165 30.300 -0.015 0.000 0.856 224 R HN 0.322 nan 8.270 nan 0.000 0.437 225 A N 0.098 122.865 122.820 -0.088 0.000 1.929 225 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 225 A C 2.240 179.728 177.584 -0.161 0.000 1.176 225 A CA 1.252 53.229 52.037 -0.100 0.000 0.628 225 A CB -0.304 18.662 19.000 -0.057 0.000 0.816 225 A HN 0.226 nan 8.150 nan 0.000 0.444 226 V N 0.040 119.841 119.914 -0.189 0.000 2.343 226 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 226 V C 3.052 178.761 176.094 -0.642 0.000 1.051 226 V CA 1.836 63.964 62.300 -0.287 0.000 1.036 226 V CB -1.315 30.413 31.823 -0.157 0.000 0.654 226 V HN 0.601 nan 8.190 nan 0.000 0.451 227 A N 0.305 122.582 122.820 -0.905 0.000 1.865 227 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 227 A C 2.467 179.689 177.584 -0.604 0.000 1.191 227 A CA 2.495 53.773 52.037 -1.265 0.000 0.623 227 A CB -1.005 17.540 19.000 -0.758 0.000 0.826 227 A HN 0.590 nan 8.150 nan 0.000 0.444 228 A N -0.277 122.335 122.820 -0.347 0.000 1.883 228 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 228 A C 2.491 179.964 177.584 -0.186 0.000 1.186 228 A CA 2.335 54.248 52.037 -0.208 0.000 0.624 228 A CB -1.083 17.832 19.000 -0.143 0.000 0.822 228 A HN 1.223 nan 8.150 nan 0.000 0.444 229 A N -0.523 122.183 122.820 -0.190 0.000 2.070 229 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 229 A C 1.723 179.239 177.584 -0.114 0.000 1.159 229 A CA 1.355 53.313 52.037 -0.131 0.000 0.656 229 A CB -0.477 18.459 19.000 -0.105 0.000 0.800 229 A HN 0.596 nan 8.150 nan 0.000 0.453 230 N N -0.921 117.683 118.700 -0.161 0.000 2.322 230 N HA 0.140 4.880 4.740 -0.000 0.000 0.194 230 N C 0.930 176.447 175.510 0.010 0.000 1.126 230 N CA 0.819 53.840 53.050 -0.049 0.000 0.845 230 N CB 0.474 38.950 38.487 -0.018 0.000 0.976 230 N HN 0.592 nan 8.380 nan 0.000 0.475 231 G N 1.034 109.767 108.800 -0.111 0.000 2.132 231 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.234 231 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.234 231 G C -0.125 174.493 174.900 -0.470 0.000 0.989 231 G CA -0.247 44.717 45.100 -0.226 0.000 0.676 231 G HN 0.542 nan 8.290 nan 0.000 0.522 232 H N 0.536 119.515 119.070 -0.152 0.000 2.471 232 H HA 0.222 4.778 4.556 -0.000 0.000 0.234 232 H C -2.451 172.785 175.328 -0.153 0.000 1.388 232 H CA -0.923 55.056 56.048 -0.116 0.000 1.198 232 H CB 1.313 31.056 29.762 -0.032 0.000 1.714 232 H HN 0.352 nan 8.280 nan 0.000 0.536 233 P HA 0.013 nan 4.420 nan 0.000 0.267 233 P C 0.330 177.624 177.300 -0.010 0.000 1.200 233 P CA 0.126 63.185 63.100 -0.068 0.000 0.772 233 P CB 1.596 33.254 31.700 -0.070 0.000 0.855 234 L N 3.519 124.739 121.223 -0.005 0.000 2.365 234 L HA 0.479 4.818 4.340 -0.000 0.000 0.267 234 L C -1.833 175.051 176.870 0.023 0.000 1.033 234 L CA -2.508 52.353 54.840 0.035 0.000 0.802 234 L CB 0.135 42.225 42.059 0.052 0.000 1.267 234 L HN 0.217 nan 8.230 nan 0.000 0.457 235 P HA 0.014 nan 4.420 nan 0.000 0.265 235 P C 0.094 177.405 177.300 0.018 0.000 1.187 235 P CA 0.052 63.165 63.100 0.022 0.000 0.766 235 P CB 0.490 32.206 31.700 0.027 0.000 0.820 236 E N 0.829 121.036 120.200 0.010 0.000 2.130 236 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 236 E C 0.511 177.119 176.600 0.013 0.000 0.998 236 E CA 1.277 57.681 56.400 0.007 0.000 0.806 236 E CB -0.093 29.608 29.700 0.003 0.000 0.738 236 E HN 0.496 nan 8.360 nan 0.000 0.459 237 D N -0.518 119.894 120.400 0.019 0.000 2.491 237 D HA 0.050 4.690 4.640 -0.000 0.000 0.228 237 D C 0.951 177.272 176.300 0.035 0.000 1.183 237 D CA -0.177 53.837 54.000 0.024 0.000 0.827 237 D CB 0.161 40.975 40.800 0.024 0.000 0.989 237 D HN 0.004 nan 8.370 nan 0.000 0.494 238 I N -0.245 120.347 120.570 0.037 0.000 2.208 238 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 238 I C 1.859 178.015 176.117 0.065 0.000 1.097 238 I CA 1.294 62.626 61.300 0.053 0.000 1.363 238 I CB -0.084 37.952 38.000 0.059 0.000 1.051 238 I HN -0.043 nan 8.210 nan 0.000 0.413 239 V N 0.471 120.415 119.914 0.050 0.000 2.255 239 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 239 V C 2.548 178.680 176.094 0.063 0.000 1.051 239 V CA 2.171 64.499 62.300 0.047 0.000 1.018 239 V CB -0.926 30.907 31.823 0.017 0.000 0.641 239 V HN 0.461 nan 8.190 nan 0.000 0.445 240 E N 0.641 120.875 120.200 0.057 0.000 2.110 240 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 240 E C 2.178 178.830 176.600 0.086 0.000 0.988 240 E CA 1.750 58.192 56.400 0.071 0.000 0.804 240 E CB -0.344 29.389 29.700 0.056 0.000 0.745 240 E HN 0.558 nan 8.360 nan 0.000 0.458 241 K N -0.040 120.404 120.400 0.075 0.000 2.032 241 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 241 K C 1.962 178.624 176.600 0.104 0.000 1.048 241 K CA 1.597 57.929 56.287 0.075 0.000 0.927 241 K CB -0.141 32.392 32.500 0.056 0.000 0.712 241 K HN 0.134 nan 8.250 nan 0.000 0.441 242 N N 0.223 119.003 118.700 0.134 0.000 2.188 242 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 242 N C 1.813 177.460 175.510 0.229 0.000 1.018 242 N CA 1.237 54.418 53.050 0.218 0.000 0.858 242 N CB 0.046 38.708 38.487 0.291 0.000 0.989 242 N HN 0.038 nan 8.380 nan 0.000 0.426 243 V N 1.777 121.793 119.914 0.170 0.000 2.270 243 V HA -0.192 3.927 4.120 -0.000 0.000 0.245 243 V C 2.519 178.731 176.094 0.196 0.000 1.043 243 V CA 1.887 64.275 62.300 0.147 0.000 1.014 243 V CB -0.867 31.042 31.823 0.144 0.000 0.645 243 V HN 0.261 nan 8.190 nan 0.000 0.447 244 A N -0.168 122.774 122.820 0.204 0.000 1.902 244 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 244 A C 2.456 180.147 177.584 0.178 0.000 1.181 244 A CA 2.295 54.462 52.037 0.217 0.000 0.623 244 A CB -0.704 18.377 19.000 0.134 0.000 0.818 244 A HN 0.530 nan 8.150 nan 0.000 0.443 245 S N -0.351 115.424 115.700 0.125 0.000 2.402 245 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 245 S C 1.940 176.586 174.600 0.078 0.000 1.021 245 S CA 1.653 59.901 58.200 0.080 0.000 0.974 245 S CB -0.494 62.727 63.200 0.035 0.000 0.800 245 S HN 0.695 nan 8.310 nan 0.000 0.484 246 T N 0.846 115.460 114.554 0.101 0.000 2.857 246 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 246 T C 1.336 176.044 174.700 0.014 0.000 1.048 246 T CA 0.919 63.042 62.100 0.039 0.000 1.139 246 T CB -0.431 68.435 68.868 -0.004 0.000 0.874 246 T HN 0.470 nan 8.240 nan 0.000 0.455 247 Y N 1.461 121.803 120.300 0.070 0.000 2.483 247 Y HA -0.041 4.509 4.550 -0.000 0.000 0.291 247 Y C 2.418 178.340 175.900 0.036 0.000 1.143 247 Y CA 0.500 58.633 58.100 0.055 0.000 1.289 247 Y CB -0.010 38.485 38.460 0.058 0.000 0.983 247 Y HN 0.128 nan 8.280 nan 0.000 0.556 248 K N -0.471 120.030 120.400 0.169 0.000 2.334 248 K HA 0.102 4.422 4.320 -0.000 0.000 0.195 248 K C 0.459 177.091 176.600 0.053 0.000 1.045 248 K CA 0.154 56.498 56.287 0.096 0.000 1.004 248 K CB 0.190 32.732 32.500 0.071 0.000 0.837 248 K HN 0.266 nan 8.250 nan 0.000 0.510 249 M N 2.664 122.284 119.600 0.034 0.000 2.250 249 M HA 0.015 4.495 4.480 -0.000 0.000 0.337 249 M C -2.218 174.097 176.300 0.026 0.000 1.161 249 M CA -1.284 54.016 55.300 -0.000 0.000 1.088 249 M CB -0.154 32.423 32.600 -0.038 0.000 1.639 249 M HN -0.189 nan 8.290 nan 0.000 0.447 250 P HA 0.164 nan 4.420 nan 0.000 0.271 250 P C -2.447 174.906 177.300 0.088 0.000 1.218 250 P CA -0.925 62.201 63.100 0.044 0.000 0.780 250 P CB -0.355 31.360 31.700 0.025 0.000 0.901 251 P HA -0.121 nan 4.420 nan 0.000 0.259 251 P C -1.090 176.312 177.300 0.170 0.000 1.155 251 P CA 0.936 64.101 63.100 0.108 0.000 0.759 251 P CB -0.202 31.546 31.700 0.079 0.000 0.753 252 Y N 2.955 123.263 120.300 0.014 0.000 2.446 252 Y HA 0.421 4.971 4.550 -0.000 0.000 0.345 252 Y C 0.094 176.023 175.900 0.048 0.000 0.984 252 Y CA -1.441 56.677 58.100 0.030 0.000 1.058 252 Y CB 1.894 40.388 38.460 0.056 0.000 1.220 252 Y HN 0.140 nan 8.280 nan 0.000 0.455 253 K N 4.712 124.743 120.400 -0.614 0.000 2.253 253 K HA 0.319 4.639 4.320 -0.000 0.000 0.277 253 K C -0.258 175.870 176.600 -0.787 0.000 1.053 253 K CA -0.412 55.568 56.287 -0.512 0.000 0.892 253 K CB 0.524 32.847 32.500 -0.295 0.000 1.102 253 K HN 0.844 nan 8.250 nan 0.000 0.469 254 T N 0.597 114.954 114.554 -0.328 0.000 2.813 254 T HA -0.003 4.347 4.350 -0.000 0.000 0.297 254 T C 1.424 176.093 174.700 -0.052 0.000 1.036 254 T CA 0.016 62.068 62.100 -0.081 0.000 1.044 254 T CB 1.284 70.233 68.868 0.135 0.000 0.993 254 T HN 0.623 nan 8.240 nan 0.000 0.535 255 S N 1.550 117.287 115.700 0.061 0.000 2.402 255 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 255 S C 2.137 176.769 174.600 0.053 0.000 1.021 255 S CA 0.940 59.168 58.200 0.047 0.000 0.974 255 S CB -0.786 62.456 63.200 0.070 0.000 0.800 255 S HN 0.722 nan 8.310 nan 0.000 0.484 256 M N 0.404 120.044 119.600 0.066 0.000 2.117 256 M HA 0.019 4.498 4.480 -0.000 0.000 0.262 256 M C 2.061 178.408 176.300 0.078 0.000 1.065 256 M CA 1.335 56.670 55.300 0.059 0.000 1.114 256 M CB -0.244 32.376 32.600 0.034 0.000 1.361 256 M HN 0.443 nan 8.290 nan 0.000 0.408 257 L N -0.161 121.098 121.223 0.060 0.000 2.056 257 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 257 L C 2.097 179.042 176.870 0.125 0.000 1.078 257 L CA 1.498 56.399 54.840 0.101 0.000 0.749 257 L CB -0.766 41.322 42.059 0.048 0.000 0.901 257 L HN 0.134 nan 8.230 nan 0.000 0.433 258 V N 0.192 120.140 119.914 0.057 0.000 2.282 258 V HA -0.361 3.759 4.120 -0.000 0.000 0.249 258 V C 2.352 178.493 176.094 0.078 0.000 1.057 258 V CA 2.126 64.457 62.300 0.052 0.000 1.032 258 V CB -0.887 30.947 31.823 0.019 0.000 0.645 258 V HN 0.467 nan 8.190 nan 0.000 0.447 259 D N -0.661 119.794 120.400 0.092 0.000 2.092 259 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 259 D C 1.896 178.281 176.300 0.141 0.000 0.994 259 D CA 1.409 55.469 54.000 0.101 0.000 0.828 259 D CB -0.425 40.433 40.800 0.097 0.000 0.963 259 D HN 0.426 nan 8.370 nan 0.000 0.450 260 F N 1.867 121.825 119.950 0.013 0.000 2.095 260 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 260 F C 2.130 177.938 175.800 0.013 0.000 1.104 260 F CA 1.543 59.550 58.000 0.012 0.000 1.232 260 F CB -0.243 38.763 39.000 0.010 0.000 0.987 260 F HN -0.052 nan 8.300 nan 0.000 0.475 261 E N -0.424 119.793 120.200 0.027 0.000 2.268 261 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 261 E C 1.949 178.503 176.600 -0.076 0.000 0.995 261 E CA 0.715 57.066 56.400 -0.082 0.000 0.836 261 E CB -0.279 29.429 29.700 0.013 0.000 0.763 261 E HN 0.460 nan 8.360 nan 0.000 0.491 262 A N 0.095 122.899 122.820 -0.027 0.000 2.275 262 A HA 0.295 4.615 4.320 -0.000 0.000 0.212 262 A C 1.686 179.253 177.584 -0.029 0.000 1.201 262 A CA 0.628 52.658 52.037 -0.012 0.000 0.843 262 A CB -0.133 18.882 19.000 0.025 0.000 0.873 262 A HN 0.287 nan 8.150 nan 0.000 0.492 263 G N -0.861 107.898 108.800 -0.069 0.000 2.153 263 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.252 263 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.252 263 G C 0.051 174.948 174.900 -0.006 0.000 0.994 263 G CA 0.591 45.654 45.100 -0.062 0.000 0.698 263 G HN 0.639 nan 8.290 nan 0.000 0.521 264 Q N -0.065 119.748 119.800 0.023 0.000 2.205 264 Q HA 0.512 4.852 4.340 -0.000 0.000 0.249 264 Q C -2.304 173.733 176.000 0.062 0.000 0.948 264 Q CA -2.050 53.778 55.803 0.041 0.000 0.895 264 Q CB 1.248 30.012 28.738 0.044 0.000 1.249 264 Q HN 0.139 nan 8.270 nan 0.000 0.458 265 P HA -0.041 nan 4.420 nan 0.000 0.266 265 P C -0.934 176.404 177.300 0.063 0.000 1.195 265 P CA 0.719 63.853 63.100 0.057 0.000 0.768 265 P CB 0.522 32.246 31.700 0.040 0.000 0.838 266 M N 1.415 121.056 119.600 0.068 0.000 2.573 266 M HA 0.226 4.706 4.480 -0.000 0.000 0.309 266 M C 0.982 177.308 176.300 0.043 0.000 1.202 266 M CA -0.316 55.022 55.300 0.063 0.000 0.975 266 M CB 1.116 33.757 32.600 0.068 0.000 1.600 266 M HN 0.319 nan 8.290 nan 0.000 0.479 267 E N 0.261 120.482 120.200 0.034 0.000 2.321 267 E HA 0.015 4.364 4.350 -0.000 0.000 0.189 267 E C 0.714 177.329 176.600 0.024 0.000 1.125 267 E CA -0.047 56.365 56.400 0.020 0.000 1.005 267 E CB -0.275 29.430 29.700 0.008 0.000 1.140 267 E HN 0.717 nan 8.360 nan 0.000 0.457 268 T N 1.208 115.788 114.554 0.042 0.000 2.665 268 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 268 T C 1.563 176.328 174.700 0.108 0.000 1.035 268 T CA 1.148 63.292 62.100 0.074 0.000 1.151 268 T CB 0.004 68.917 68.868 0.074 0.000 0.862 268 T HN 0.209 nan 8.240 nan 0.000 0.438 269 E N 0.697 120.950 120.200 0.089 0.000 2.072 269 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 269 E C 2.687 179.283 176.600 -0.006 0.000 0.982 269 E CA 1.109 57.555 56.400 0.078 0.000 0.803 269 E CB -0.503 29.239 29.700 0.069 0.000 0.755 269 E HN 0.581 nan 8.360 nan 0.000 0.453 270 V N -1.386 118.513 119.914 -0.026 0.000 2.788 270 V HA -0.037 4.083 4.120 -0.000 0.000 0.251 270 V C 2.148 178.179 176.094 -0.105 0.000 1.068 270 V CA 0.692 62.947 62.300 -0.075 0.000 1.090 270 V CB -0.465 31.311 31.823 -0.079 0.000 0.710 270 V HN 0.023 nan 8.190 nan 0.000 0.467 271 I N -0.406 120.123 120.570 -0.069 0.000 2.244 271 I HA -0.020 4.150 4.170 -0.000 0.000 0.231 271 I C 2.344 178.412 176.117 -0.082 0.000 1.065 271 I CA 1.534 62.786 61.300 -0.079 0.000 1.358 271 I CB -0.378 37.601 38.000 -0.035 0.000 1.130 271 I HN 0.316 nan 8.210 nan 0.000 0.411 272 L N 0.932 122.137 121.223 -0.030 0.000 2.127 272 L HA 0.147 4.487 4.340 -0.000 0.000 0.203 272 L C 2.270 179.027 176.870 -0.189 0.000 1.080 272 L CA 1.771 56.593 54.840 -0.032 0.000 0.768 272 L CB -1.091 41.026 42.059 0.096 0.000 0.924 272 L HN 0.222 nan 8.230 nan 0.000 0.444 273 G N -0.521 108.142 108.800 -0.228 0.000 2.446 273 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 273 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 273 G C 1.433 176.128 174.900 -0.342 0.000 1.168 273 G CA 0.871 45.629 45.100 -0.569 0.000 0.771 273 G HN 0.408 nan 8.290 nan 0.000 0.551 274 N N 1.168 119.755 118.700 -0.189 0.000 2.166 274 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 274 N C 2.456 177.904 175.510 -0.103 0.000 1.019 274 N CA 1.247 54.212 53.050 -0.141 0.000 0.856 274 N CB -0.524 37.873 38.487 -0.151 0.000 0.993 274 N HN 0.317 nan 8.380 nan 0.000 0.426 275 A N 0.519 123.274 122.820 -0.110 0.000 1.902 275 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 275 A C 2.490 180.098 177.584 0.040 0.000 1.181 275 A CA 1.305 53.366 52.037 0.040 0.000 0.623 275 A CB -0.820 18.207 19.000 0.045 0.000 0.818 275 A HN 0.100 nan 8.150 nan 0.000 0.443 276 V N 0.028 119.876 119.914 -0.109 0.000 2.295 276 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 276 V C 2.665 178.708 176.094 -0.085 0.000 1.049 276 V CA 2.326 64.546 62.300 -0.134 0.000 1.024 276 V CB -0.784 30.835 31.823 -0.341 0.000 0.648 276 V HN 0.533 nan 8.190 nan 0.000 0.447 277 R N -0.116 120.319 120.500 -0.108 0.000 2.092 277 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 277 R C 2.408 178.717 176.300 0.015 0.000 1.119 277 R CA 1.321 57.391 56.100 -0.051 0.000 0.970 277 R CB -0.543 29.722 30.300 -0.059 0.000 0.864 277 R HN 0.542 nan 8.270 nan 0.000 0.440 278 A N 0.736 123.596 122.820 0.065 0.000 1.933 278 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 278 A C 2.350 179.987 177.584 0.089 0.000 1.175 278 A CA 1.767 53.889 52.037 0.142 0.000 0.628 278 A CB -0.997 18.211 19.000 0.347 0.000 0.814 278 A HN 0.462 nan 8.150 nan 0.000 0.444 279 G N -0.700 108.141 108.800 0.068 0.000 2.402 279 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 279 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 279 G C 1.757 176.666 174.900 0.014 0.000 1.162 279 G CA 0.806 45.922 45.100 0.027 0.000 0.777 279 G HN 0.549 nan 8.290 nan 0.000 0.539 280 R N -0.067 120.440 120.500 0.011 0.000 2.096 280 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 280 R C 2.752 179.058 176.300 0.011 0.000 1.127 280 R CA 1.048 57.152 56.100 0.007 0.000 0.968 280 R CB -0.222 30.080 30.300 0.003 0.000 0.861 280 R HN 0.244 nan 8.270 nan 0.000 0.440 281 R N -0.279 120.231 120.500 0.018 0.000 2.148 281 R HA -0.063 4.277 4.340 -0.000 0.000 0.227 281 R C 1.644 177.952 176.300 0.014 0.000 1.103 281 R CA 1.674 57.786 56.100 0.020 0.000 0.983 281 R CB -0.015 30.305 30.300 0.033 0.000 0.874 281 R HN 0.329 nan 8.270 nan 0.000 0.451 282 T N -2.983 111.576 114.554 0.008 0.000 3.134 282 T HA 0.213 4.563 4.350 -0.000 0.000 0.260 282 T C 0.312 175.007 174.700 -0.009 0.000 1.027 282 T CA -0.522 61.576 62.100 -0.004 0.000 0.913 282 T CB 0.151 69.008 68.868 -0.017 0.000 1.046 282 T HN 0.118 nan 8.240 nan 0.000 0.553 283 R N 0.320 120.818 120.500 -0.003 0.000 3.405 283 R HA -0.110 4.230 4.340 -0.000 0.000 0.258 283 R C -0.689 175.607 176.300 -0.007 0.000 1.030 283 R CA 0.178 56.276 56.100 -0.003 0.000 0.691 283 R CB -2.383 27.915 30.300 -0.003 0.000 1.093 283 R HN 0.396 nan 8.270 nan 0.000 0.448 284 V N 0.998 120.906 119.914 -0.010 0.000 2.546 284 V HA 0.377 4.497 4.120 -0.000 0.000 0.284 284 V C 1.096 177.190 176.094 0.001 0.000 1.050 284 V CA -0.020 62.273 62.300 -0.012 0.000 0.981 284 V CB 1.608 33.415 31.823 -0.026 0.000 0.990 284 V HN 0.411 nan 8.190 nan 0.000 0.474 285 A N 6.542 129.366 122.820 0.006 0.000 2.484 285 A HA 0.481 4.801 4.320 -0.000 0.000 0.268 285 A C 0.286 177.888 177.584 0.030 0.000 1.114 285 A CA 0.067 52.113 52.037 0.015 0.000 0.780 285 A CB -0.546 18.465 19.000 0.018 0.000 1.061 285 A HN 1.057 nan 8.150 nan 0.000 0.505 286 I N 0.954 121.543 120.570 0.031 0.000 2.979 286 I HA 0.312 4.482 4.170 -0.000 0.000 0.337 286 I C -2.126 174.020 176.117 0.048 0.000 1.453 286 I CA -1.548 59.782 61.300 0.051 0.000 0.891 286 I CB 1.388 39.411 38.000 0.039 0.000 1.887 286 I HN 0.318 nan 8.210 nan 0.000 0.546 287 P HA -0.109 nan 4.420 nan 0.000 0.219 287 P C 0.983 178.239 177.300 -0.073 0.000 1.150 287 P CA 1.598 64.662 63.100 -0.060 0.000 0.814 287 P CB 0.104 31.716 31.700 -0.146 0.000 0.787 288 H N -0.231 118.879 119.070 0.067 0.000 2.326 288 H HA 0.024 4.580 4.556 -0.000 0.000 0.301 288 H C 2.237 177.607 175.328 0.070 0.000 1.081 288 H CA 1.054 57.166 56.048 0.106 0.000 1.334 288 H CB -1.121 28.696 29.762 0.093 0.000 1.385 288 H HN -0.019 nan 8.280 nan 0.000 0.504 289 L N 0.538 121.849 121.223 0.147 0.000 2.042 289 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 289 L C 2.328 179.268 176.870 0.116 0.000 1.076 289 L CA 1.233 56.126 54.840 0.088 0.000 0.749 289 L CB -0.262 41.828 42.059 0.052 0.000 0.893 289 L HN 0.367 nan 8.230 nan 0.000 0.432 290 E N -0.310 119.951 120.200 0.101 0.000 2.106 290 E HA -0.145 4.204 4.350 -0.000 0.000 0.192 290 E C 2.374 179.055 176.600 0.134 0.000 0.984 290 E CA 1.303 57.779 56.400 0.125 0.000 0.806 290 E CB -0.076 29.669 29.700 0.075 0.000 0.750 290 E HN 0.417 nan 8.360 nan 0.000 0.458 291 S N 0.597 116.357 115.700 0.099 0.000 2.355 291 S HA -0.098 4.371 4.470 -0.000 0.000 0.222 291 S C 2.300 176.961 174.600 0.102 0.000 1.031 291 S CA 0.977 59.227 58.200 0.084 0.000 0.993 291 S CB -0.194 63.054 63.200 0.079 0.000 0.859 291 S HN 0.047 nan 8.310 nan 0.000 0.453 292 V N 0.769 120.768 119.914 0.141 0.000 2.343 292 V HA -0.181 3.939 4.120 -0.000 0.000 0.247 292 V C 1.985 178.138 176.094 0.099 0.000 1.051 292 V CA 1.816 64.186 62.300 0.117 0.000 1.036 292 V CB -0.776 31.099 31.823 0.087 0.000 0.654 292 V HN 0.531 nan 8.190 nan 0.000 0.451 293 Y N 1.518 121.822 120.300 0.007 0.000 2.145 293 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 293 Y C 2.401 178.300 175.900 -0.002 0.000 1.145 293 Y CA 1.510 59.609 58.100 -0.002 0.000 1.148 293 Y CB -0.688 37.773 38.460 0.002 0.000 0.981 293 Y HN 0.147 nan 8.280 nan 0.000 0.507 294 A N 0.208 122.976 122.820 -0.087 0.000 1.902 294 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 294 A C 2.333 179.828 177.584 -0.148 0.000 1.181 294 A CA 1.929 53.872 52.037 -0.156 0.000 0.623 294 A CB -1.175 17.808 19.000 -0.029 0.000 0.818 294 A HN 0.553 nan 8.150 nan 0.000 0.443 295 L N -1.172 120.002 121.223 -0.081 0.000 2.056 295 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 295 L C 2.832 179.643 176.870 -0.099 0.000 1.078 295 L CA 0.960 55.759 54.840 -0.068 0.000 0.749 295 L CB -0.456 41.586 42.059 -0.028 0.000 0.901 295 L HN 0.323 nan 8.230 nan 0.000 0.433 296 M N -0.317 119.211 119.600 -0.119 0.000 2.108 296 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 296 M C 2.279 178.480 176.300 -0.166 0.000 1.066 296 M CA 1.707 56.926 55.300 -0.135 0.000 1.107 296 M CB -0.894 31.643 32.600 -0.104 0.000 1.356 296 M HN 0.104 nan 8.290 nan 0.000 0.406 297 K N 0.342 120.579 120.400 -0.273 0.000 2.097 297 K HA 0.000 4.320 4.320 -0.000 0.000 0.206 297 K C 2.138 178.656 176.600 -0.137 0.000 1.049 297 K CA 1.007 57.142 56.287 -0.253 0.000 0.933 297 K CB -0.818 31.453 32.500 -0.382 0.000 0.717 297 K HN 0.385 nan 8.250 nan 0.000 0.442 298 L N 0.273 121.425 121.223 -0.117 0.000 2.027 298 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 298 L C 2.388 179.236 176.870 -0.036 0.000 1.074 298 L CA 0.522 55.322 54.840 -0.065 0.000 0.745 298 L CB -0.509 41.516 42.059 -0.056 0.000 0.898 298 L HN 0.055 nan 8.230 nan 0.000 0.433 299 L N 0.153 121.351 121.223 -0.042 0.000 2.012 299 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 299 L C 2.425 179.315 176.870 0.032 0.000 1.073 299 L CA 1.846 56.682 54.840 -0.007 0.000 0.748 299 L CB -0.523 41.500 42.059 -0.059 0.000 0.891 299 L HN 0.237 nan 8.230 nan 0.000 0.431 300 E N -0.893 119.309 120.200 0.003 0.000 2.085 300 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 300 E C 2.129 178.743 176.600 0.024 0.000 0.994 300 E CA 1.410 57.826 56.400 0.027 0.000 0.801 300 E CB -0.373 29.326 29.700 -0.002 0.000 0.743 300 E HN 0.438 nan 8.360 nan 0.000 0.453 301 L N 1.302 122.526 121.223 0.001 0.000 2.046 301 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 301 L C 2.364 179.246 176.870 0.020 0.000 1.077 301 L CA 1.735 56.577 54.840 0.003 0.000 0.747 301 L CB -0.303 41.749 42.059 -0.011 0.000 0.896 301 L HN -0.094 nan 8.230 nan 0.000 0.432 302 R N -0.600 119.916 120.500 0.027 0.000 2.073 302 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 302 R C 2.102 178.433 176.300 0.051 0.000 1.134 302 R CA 2.374 58.498 56.100 0.039 0.000 0.952 302 R CB -1.247 29.080 30.300 0.045 0.000 0.850 302 R HN 0.433 nan 8.270 nan 0.000 0.433 303 T N -0.029 114.570 114.554 0.074 0.000 2.881 303 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 303 T C 1.667 176.396 174.700 0.049 0.000 1.068 303 T CA 1.546 63.691 62.100 0.076 0.000 1.131 303 T CB -0.412 68.539 68.868 0.138 0.000 0.871 303 T HN 0.534 nan 8.240 nan 0.000 0.479 304 S N 0.579 116.305 115.700 0.042 0.000 2.515 304 S HA 0.044 4.514 4.470 -0.000 0.000 0.231 304 S C 0.829 175.447 174.600 0.030 0.000 0.987 304 S CA 0.123 58.341 58.200 0.030 0.000 0.936 304 S CB -0.282 62.931 63.200 0.022 0.000 0.766 304 S HN 0.221 nan 8.310 nan 0.000 0.528 305 K N 2.744 123.166 120.400 0.037 0.000 2.451 305 K HA 0.152 4.471 4.320 -0.000 0.000 0.280 305 K C 0.150 176.787 176.600 0.063 0.000 1.020 305 K CA 0.110 56.423 56.287 0.045 0.000 1.008 305 K CB 0.995 33.522 32.500 0.044 0.000 0.917 305 K HN 0.299 nan 8.250 nan 0.000 0.478 306 S N 2.255 118.004 115.700 0.081 0.000 2.565 306 S HA 0.040 4.510 4.470 -0.000 0.000 0.276 306 S C 1.321 176.043 174.600 0.204 0.000 1.326 306 S CA -0.653 57.630 58.200 0.138 0.000 1.045 306 S CB 0.528 63.807 63.200 0.131 0.000 0.918 306 S HN 0.534 nan 8.310 nan 0.000 0.505 307 L N 5.721 127.114 121.223 0.284 0.000 2.187 307 L HA 0.046 4.386 4.340 -0.000 0.000 0.213 307 L C 1.832 178.825 176.870 0.205 0.000 1.100 307 L CA 1.652 56.626 54.840 0.222 0.000 0.765 307 L CB -0.471 41.722 42.059 0.222 0.000 0.904 307 L HN 0.814 nan 8.230 nan 0.000 0.437 308 W N 0.221 121.521 121.300 -0.000 0.000 2.465 308 W HA 0.138 4.798 4.660 -0.000 0.000 0.268 308 W C 1.378 177.897 176.519 0.000 0.000 1.242 308 W CA 0.795 58.140 57.345 0.000 0.000 1.248 308 W CB -0.401 29.059 29.460 0.001 0.000 1.118 308 W HN 0.389 nan 8.180 nan 0.000 0.587 309 G N 0.000 108.928 108.800 0.214 0.000 5.446 309 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 309 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 309 G CA 0.000 45.170 45.100 0.117 0.000 0.502 309 G HN 0.000 nan 8.290 nan 0.000 0.925