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 1u1v_1_A DATA FIRST_RESID 2 DATA SEQUENCE HNYVIIDAFA SVPLEGNPVA VFFDADDLPP AQXQRIAREX NLSESTFVLK DATA SEQUENCE PRNGGDALIR IFTPVNELPF AGHPLLGTAI ALGAHTDNHR LYLETQXGTI DATA SEQUENCE AFELERQNGS VIAASXDQPI PTWTALGRDA ELLKALGISD STFPIEIYHN DATA SEQUENCE GPRHVFVGLP SIDALSALHP DHRALSNFHD XAINCFAGAG RRWRSRXFSP DATA SEQUENCE AYGVVEDAAT GSAAGPLAIH LARHGQIEFG QPVEILQGVE IGRPSLXFAK DATA SEQUENCE AEGRAEQLTR VEVSGNGVTF GRGTIVL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.521 175.328 0.321 0.000 0.993 2 H CA 0.000 56.217 56.048 0.281 0.000 1.023 2 H CB 0.000 29.981 29.762 0.365 0.000 1.292 3 N N 1.579 120.510 118.700 0.384 0.000 2.524 3 N HA 0.314 5.055 4.740 0.001 0.000 0.283 3 N C -0.816 174.899 175.510 0.341 0.000 1.142 3 N CA -0.270 52.962 53.050 0.304 0.000 0.984 3 N CB 1.261 39.895 38.487 0.246 0.000 1.155 3 N HN 0.563 nan 8.380 nan 0.000 0.467 4 Y N -2.207 118.090 120.300 -0.005 0.000 2.588 4 Y HA 0.704 5.255 4.550 0.002 0.000 0.343 4 Y C -0.843 174.947 175.900 -0.183 0.000 1.065 4 Y CA -1.325 56.550 58.100 -0.374 0.000 1.038 4 Y CB 0.685 38.503 38.460 -1.071 0.000 1.297 4 Y HN 0.250 nan 8.280 nan 0.000 0.467 5 V N 0.608 120.428 119.914 -0.158 0.000 2.914 5 V HA 0.692 4.813 4.120 0.001 0.000 0.314 5 V C -1.117 174.972 176.094 -0.009 0.000 1.084 5 V CA -1.043 61.205 62.300 -0.087 0.000 0.963 5 V CB 2.023 33.852 31.823 0.011 0.000 1.025 5 V HN 0.756 nan 8.190 nan 0.000 0.432 6 I N 4.857 125.470 120.570 0.072 0.000 2.312 6 I HA 0.491 4.661 4.170 0.001 0.000 0.290 6 I C -0.427 175.755 176.117 0.108 0.000 1.008 6 I CA -0.618 60.754 61.300 0.120 0.000 1.226 6 I CB 1.172 39.340 38.000 0.280 0.000 1.371 6 I HN 0.468 nan 8.210 nan 0.000 0.468 7 I N 5.177 125.777 120.570 0.050 0.000 2.354 7 I HA 0.261 4.432 4.170 0.001 0.000 0.292 7 I C -0.006 176.145 176.117 0.056 0.000 0.989 7 I CA -0.615 60.711 61.300 0.042 0.000 1.188 7 I CB 1.538 39.528 38.000 -0.017 0.000 1.342 7 I HN 0.371 nan 8.210 nan 0.000 0.457 8 D N 5.850 126.291 120.400 0.068 0.000 2.365 8 D HA 0.372 5.012 4.640 0.001 0.000 0.237 8 D C 0.336 176.660 176.300 0.041 0.000 1.190 8 D CA 0.018 54.049 54.000 0.051 0.000 0.867 8 D CB 1.477 42.307 40.800 0.049 0.000 1.050 8 D HN 0.575 nan 8.370 nan 0.000 0.491 9 A N 2.041 124.895 122.820 0.057 0.000 2.354 9 A HA 0.451 4.771 4.320 0.001 0.000 0.269 9 A C 0.124 177.753 177.584 0.076 0.000 1.109 9 A CA -0.368 51.653 52.037 -0.026 0.000 0.800 9 A CB 0.024 19.024 19.000 -0.001 0.000 1.045 9 A HN 0.541 nan 8.150 nan 0.000 0.489 10 F N -1.475 118.512 119.950 0.062 0.000 3.043 10 F HA -0.133 4.395 4.527 0.001 0.000 0.290 10 F C 0.694 176.512 175.800 0.029 0.000 0.844 10 F CA 1.124 59.150 58.000 0.045 0.000 1.184 10 F CB -1.762 37.242 39.000 0.007 0.000 1.246 10 F HN 1.146 nan 8.300 nan 0.000 0.536 11 A N -0.491 122.414 122.820 0.142 0.000 2.572 11 A HA 0.787 5.107 4.320 0.001 0.000 0.295 11 A C 0.591 178.224 177.584 0.081 0.000 1.072 11 A CA 0.086 52.186 52.037 0.104 0.000 0.691 11 A CB 1.228 20.275 19.000 0.077 0.000 1.291 11 A HN 0.604 nan 8.150 nan 0.000 0.404 12 S N -0.430 115.316 115.700 0.076 0.000 2.559 12 S HA 0.364 4.835 4.470 0.001 0.000 0.226 12 S C -0.020 174.613 174.600 0.055 0.000 1.000 12 S CA 0.161 58.397 58.200 0.061 0.000 0.948 12 S CB 0.007 63.243 63.200 0.061 0.000 0.870 12 S HN 0.771 nan 8.310 nan 0.000 0.497 13 V N 3.692 123.641 119.914 0.058 0.000 2.448 13 V HA 0.506 4.627 4.120 0.001 0.000 0.295 13 V C -2.674 173.464 176.094 0.074 0.000 1.025 13 V CA -2.239 60.096 62.300 0.058 0.000 0.859 13 V CB 1.631 33.483 31.823 0.049 0.000 0.988 13 V HN 0.125 nan 8.190 nan 0.000 0.431 14 P HA 0.284 nan 4.420 nan 0.000 0.267 14 P C 0.636 178.010 177.300 0.123 0.000 1.200 14 P CA 0.209 63.410 63.100 0.170 0.000 0.772 14 P CB 0.365 32.218 31.700 0.254 0.000 0.855 15 L N -2.105 119.153 121.223 0.058 0.000 5.044 15 L HA -0.238 4.103 4.340 0.001 0.000 0.412 15 L C 0.618 177.469 176.870 -0.032 0.000 0.971 15 L CA 0.950 55.764 54.840 -0.044 0.000 1.411 15 L CB -1.475 40.586 42.059 0.003 0.000 1.884 15 L HN 0.483 nan 8.230 nan 0.000 0.631 16 E N -0.298 119.902 120.200 -0.001 0.000 2.285 16 E HA 0.619 4.969 4.350 0.001 0.000 0.254 16 E C 0.950 177.550 176.600 0.000 0.000 1.011 16 E CA -0.166 56.234 56.400 -0.000 0.000 0.873 16 E CB 1.029 30.741 29.700 0.021 0.000 1.229 16 E HN 0.131 nan 8.360 nan 0.000 0.422 17 G N 1.138 109.944 108.800 0.010 0.000 2.601 17 G HA2 -0.278 3.682 3.960 0.001 0.000 0.261 17 G HA3 -0.278 3.682 3.960 0.001 0.000 0.261 17 G C -0.375 174.507 174.900 -0.030 0.000 1.289 17 G CA -0.102 45.015 45.100 0.028 0.000 0.920 17 G HN 0.477 nan 8.290 nan 0.000 0.571 18 N N 1.274 119.955 118.700 -0.032 0.000 2.448 18 N HA 0.612 5.353 4.740 0.001 0.000 0.279 18 N C -2.746 172.752 175.510 -0.020 0.000 1.025 18 N CA -1.513 51.438 53.050 -0.166 0.000 0.898 18 N CB 2.164 40.335 38.487 -0.526 0.000 1.303 18 N HN 0.268 nan 8.380 nan 0.000 0.495 19 P HA 0.133 nan 4.420 nan 0.000 0.271 19 P C -0.911 176.492 177.300 0.173 0.000 1.218 19 P CA -0.290 62.843 63.100 0.056 0.000 0.780 19 P CB 1.159 32.841 31.700 -0.029 0.000 0.901 20 V N 1.529 121.498 119.914 0.092 0.000 2.808 20 V HA 0.725 4.845 4.120 0.001 0.000 0.308 20 V C -1.182 174.887 176.094 -0.042 0.000 1.099 20 V CA -0.969 61.339 62.300 0.013 0.000 0.920 20 V CB 1.871 33.638 31.823 -0.093 0.000 1.014 20 V HN 0.652 nan 8.190 nan 0.000 0.425 21 A N 5.787 128.563 122.820 -0.073 0.000 2.301 21 A HA 0.778 5.099 4.320 0.001 0.000 0.298 21 A C -0.712 176.685 177.584 -0.311 0.000 1.185 21 A CA -0.397 51.533 52.037 -0.177 0.000 0.830 21 A CB 1.106 20.001 19.000 -0.176 0.000 1.112 21 A HN 1.150 nan 8.150 nan 0.000 0.508 22 V N 3.245 122.881 119.914 -0.462 0.000 2.378 22 V HA 0.385 4.506 4.120 0.001 0.000 0.288 22 V C -0.988 174.562 176.094 -0.906 0.000 1.016 22 V CA -0.191 61.752 62.300 -0.596 0.000 0.840 22 V CB 0.671 32.155 31.823 -0.565 0.000 0.994 22 V HN 0.713 nan 8.190 nan 0.000 0.431 23 F N 4.660 124.192 119.950 -0.698 0.000 2.404 23 F HA 0.648 5.175 4.527 0.001 0.000 0.354 23 F C 0.036 175.602 175.800 -0.389 0.000 1.122 23 F CA -0.426 57.280 58.000 -0.491 0.000 1.080 23 F CB 1.124 39.797 39.000 -0.545 0.000 1.131 23 F HN 0.306 nan 8.300 nan 0.000 0.471 24 F N 1.548 121.629 119.950 0.219 0.000 2.378 24 F HA 0.276 4.804 4.527 0.002 0.000 0.325 24 F C 0.602 176.590 175.800 0.313 0.000 1.097 24 F CA -1.142 56.983 58.000 0.207 0.000 1.079 24 F CB 0.477 39.586 39.000 0.182 0.000 1.240 24 F HN 0.470 nan 8.300 nan 0.000 0.519 25 D N 0.575 121.255 120.400 0.466 0.000 2.697 25 D HA -0.188 4.453 4.640 0.001 0.000 0.238 25 D C 0.557 177.107 176.300 0.416 0.000 1.152 25 D CA 0.829 55.043 54.000 0.358 0.000 0.666 25 D CB -0.960 40.011 40.800 0.285 0.000 1.037 25 D HN 0.644 nan 8.370 nan 0.000 0.423 26 A N -0.135 122.896 122.820 0.350 0.000 2.307 26 A HA -0.001 4.320 4.320 0.001 0.000 0.218 26 A C 1.703 179.397 177.584 0.184 0.000 1.228 26 A CA 0.003 52.209 52.037 0.282 0.000 0.857 26 A CB 0.309 19.500 19.000 0.318 0.000 0.897 26 A HN 0.199 nan 8.150 nan 0.000 0.495 27 D N 1.305 121.817 120.400 0.185 0.000 2.263 27 D HA -0.163 4.478 4.640 0.001 0.000 0.208 27 D C 0.759 177.117 176.300 0.096 0.000 0.971 27 D CA 1.400 55.473 54.000 0.121 0.000 0.867 27 D CB -0.096 40.772 40.800 0.112 0.000 0.929 27 D HN 0.732 nan 8.370 nan 0.000 0.492 28 D N 0.554 121.037 120.400 0.138 0.000 2.355 28 D HA -0.080 4.560 4.640 0.001 0.000 0.218 28 D C 0.798 177.135 176.300 0.061 0.000 1.004 28 D CA 0.045 54.110 54.000 0.109 0.000 0.880 28 D CB -0.034 40.854 40.800 0.147 0.000 0.911 28 D HN 0.204 nan 8.370 nan 0.000 0.528 29 L N 1.744 122.972 121.223 0.009 0.000 2.265 29 L HA 0.348 4.689 4.340 0.001 0.000 0.288 29 L C -2.140 174.649 176.870 -0.136 0.000 1.058 29 L CA -1.951 52.821 54.840 -0.114 0.000 0.809 29 L CB 1.108 43.001 42.059 -0.276 0.000 1.179 29 L HN -0.275 nan 8.230 nan 0.000 0.429 30 P HA 0.112 nan 4.420 nan 0.000 0.269 30 P C -1.963 175.221 177.300 -0.193 0.000 1.215 30 P CA -1.150 61.880 63.100 -0.117 0.000 0.780 30 P CB 0.054 31.700 31.700 -0.090 0.000 0.898 31 P HA -0.194 nan 4.420 nan 0.000 0.216 31 P C 1.106 178.258 177.300 -0.247 0.000 1.150 31 P CA 1.598 64.603 63.100 -0.158 0.000 0.837 31 P CB -0.352 31.358 31.700 0.016 0.000 0.786 32 A N -0.765 121.955 122.820 -0.167 0.000 1.972 32 A HA -0.173 4.148 4.320 0.001 0.000 0.219 32 A C 1.771 179.203 177.584 -0.253 0.000 1.169 32 A CA 1.066 53.002 52.037 -0.167 0.000 0.635 32 A CB -1.104 17.836 19.000 -0.101 0.000 0.810 32 A HN 0.221 nan 8.150 nan 0.000 0.446 36 R N 0.445 120.764 120.500 -0.302 0.000 2.115 36 R HA 0.117 4.458 4.340 0.001 0.000 0.230 36 R C 1.898 178.088 176.300 -0.184 0.000 1.111 36 R CA 1.715 57.700 56.100 -0.192 0.000 0.976 36 R CB -0.157 30.046 30.300 -0.163 0.000 0.870 36 R HN 0.323 nan 8.270 nan 0.000 0.445 37 I N 0.367 120.781 120.570 -0.259 0.000 2.252 37 I HA -0.216 3.955 4.170 0.001 0.000 0.245 37 I C 2.535 178.561 176.117 -0.152 0.000 1.102 37 I CA 1.087 62.243 61.300 -0.240 0.000 1.385 37 I CB -0.308 37.461 38.000 -0.386 0.000 1.064 37 I HN 0.175 nan 8.210 nan 0.000 0.414 38 A N 0.638 123.391 122.820 -0.112 0.000 1.933 38 A HA -0.239 4.082 4.320 0.001 0.000 0.218 38 A C 2.440 180.028 177.584 0.006 0.000 1.175 38 A CA 1.608 53.653 52.037 0.012 0.000 0.628 38 A CB -0.618 18.446 19.000 0.107 0.000 0.814 38 A HN 0.338 nan 8.150 nan 0.000 0.444 39 R N 0.225 120.707 120.500 -0.030 0.000 2.081 39 R HA -0.123 4.218 4.340 0.001 0.000 0.235 39 R C 1.246 177.538 176.300 -0.015 0.000 1.131 39 R CA 1.338 57.430 56.100 -0.014 0.000 0.960 39 R CB -0.225 30.058 30.300 -0.029 0.000 0.856 39 R HN 0.607 nan 8.270 nan 0.000 0.436 43 L N 0.906 122.153 121.223 0.040 0.000 2.464 43 L HA 0.216 4.557 4.340 0.001 0.000 0.264 43 L C 1.939 178.849 176.870 0.067 0.000 1.199 43 L CA 0.194 55.062 54.840 0.046 0.000 0.818 43 L CB 0.644 42.729 42.059 0.044 0.000 1.102 43 L HN 0.235 nan 8.230 nan 0.000 0.473 44 S N 0.344 116.095 115.700 0.084 0.000 2.380 44 S HA -0.176 4.295 4.470 0.001 0.000 0.229 44 S C 0.369 175.028 174.600 0.099 0.000 1.043 44 S CA 1.126 59.391 58.200 0.108 0.000 1.038 44 S CB -0.186 63.112 63.200 0.164 0.000 0.872 44 S HN 0.709 nan 8.310 nan 0.000 0.456 45 E N -0.581 119.669 120.200 0.084 0.000 2.366 45 E HA 0.689 5.040 4.350 0.001 0.000 0.278 45 E C -1.581 175.044 176.600 0.042 0.000 0.923 45 E CA -0.355 56.072 56.400 0.046 0.000 0.761 45 E CB 2.427 32.096 29.700 -0.052 0.000 1.231 45 E HN 0.115 nan 8.360 nan 0.000 0.443 46 S N 0.702 116.460 115.700 0.095 0.000 2.482 46 S HA 0.731 5.202 4.470 0.001 0.000 0.303 46 S C -0.704 173.927 174.600 0.052 0.000 1.091 46 S CA -0.853 57.381 58.200 0.057 0.000 1.057 46 S CB 1.339 64.611 63.200 0.119 0.000 1.031 46 S HN 0.559 nan 8.310 nan 0.000 0.485 47 T N -0.142 114.325 114.554 -0.144 0.000 2.942 47 T HA 0.828 5.178 4.350 0.001 0.000 0.289 47 T C -1.019 173.435 174.700 -0.410 0.000 1.044 47 T CA -0.658 61.389 62.100 -0.087 0.000 1.023 47 T CB 0.678 69.488 68.868 -0.097 0.000 1.123 47 T HN 0.322 nan 8.240 nan 0.000 0.512 48 F N 0.203 120.213 119.950 0.100 0.000 2.539 48 F HA 0.537 5.064 4.527 0.001 0.000 0.318 48 F C -0.503 175.333 175.800 0.061 0.000 1.135 48 F CA -1.172 56.880 58.000 0.085 0.000 0.915 48 F CB 2.343 41.389 39.000 0.076 0.000 1.176 48 F HN 0.387 nan 8.300 nan 0.000 0.440 49 V N 5.435 125.452 119.914 0.171 0.000 2.364 49 V HA 0.441 4.562 4.120 0.001 0.000 0.272 49 V C -0.085 176.128 176.094 0.199 0.000 1.036 49 V CA -0.416 61.975 62.300 0.152 0.000 0.880 49 V CB 0.885 32.800 31.823 0.152 0.000 0.991 49 V HN 0.563 nan 8.190 nan 0.000 0.460 50 L N 3.996 125.318 121.223 0.165 0.000 2.303 50 L HA 0.585 4.925 4.340 0.001 0.000 0.266 50 L C 0.239 177.182 176.870 0.123 0.000 1.011 50 L CA -1.014 53.914 54.840 0.147 0.000 0.818 50 L CB 1.790 43.928 42.059 0.131 0.000 1.326 50 L HN 0.431 nan 8.230 nan 0.000 0.435 51 K N 2.083 122.548 120.400 0.108 0.000 2.436 51 K HA 0.139 4.460 4.320 0.001 0.000 0.275 51 K C -2.268 174.381 176.600 0.081 0.000 0.999 51 K CA -1.219 55.123 56.287 0.091 0.000 0.980 51 K CB 0.095 32.641 32.500 0.078 0.000 0.919 51 K HN 0.275 nan 8.250 nan 0.000 0.484 52 P HA 0.089 nan 4.420 nan 0.000 0.274 52 P C -0.589 176.745 177.300 0.057 0.000 1.231 52 P CA -0.116 63.027 63.100 0.072 0.000 0.790 52 P CB 0.861 32.605 31.700 0.073 0.000 0.951 53 R N 0.932 121.464 120.500 0.053 0.000 2.487 53 R HA 0.205 4.545 4.340 0.001 0.000 0.272 53 R C 0.084 176.403 176.300 0.033 0.000 0.928 53 R CA 0.173 56.297 56.100 0.041 0.000 1.077 53 R CB 0.228 30.552 30.300 0.041 0.000 1.265 53 R HN 0.490 nan 8.270 nan 0.000 0.537 54 N N -0.519 118.202 118.700 0.035 0.000 2.547 54 N HA 0.164 4.904 4.740 0.001 0.000 0.285 54 N C -0.008 175.511 175.510 0.015 0.000 1.600 54 N CA 0.327 53.391 53.050 0.023 0.000 0.872 54 N CB 1.996 40.498 38.487 0.025 0.000 1.412 54 N HN 0.195 nan 8.380 nan 0.000 0.489 55 G N -0.732 108.078 108.800 0.016 0.000 2.176 55 G HA2 -0.235 3.726 3.960 0.001 0.000 0.253 55 G HA3 -0.235 3.726 3.960 0.001 0.000 0.253 55 G C 0.587 175.488 174.900 0.001 0.000 0.979 55 G CA -0.153 44.946 45.100 -0.003 0.000 0.641 55 G HN 0.565 nan 8.290 nan 0.000 0.530 56 G N -0.692 108.136 108.800 0.046 0.000 2.588 56 G HA2 0.457 4.418 3.960 0.001 0.000 0.278 56 G HA3 0.457 4.418 3.960 0.001 0.000 0.278 56 G C 0.621 175.595 174.900 0.123 0.000 1.307 56 G CA 0.580 45.746 45.100 0.110 0.000 1.016 56 G HN 0.074 nan 8.290 nan 0.000 0.503 57 D N -0.248 120.257 120.400 0.176 0.000 2.194 57 D HA 0.237 4.878 4.640 0.001 0.000 0.204 57 D C 1.088 177.454 176.300 0.110 0.000 0.964 57 D CA 1.529 55.612 54.000 0.138 0.000 0.846 57 D CB 0.381 41.269 40.800 0.148 0.000 0.962 57 D HN 0.492 nan 8.370 nan 0.000 0.490 58 A N -0.017 122.870 122.820 0.112 0.000 2.612 58 A HA 0.502 4.823 4.320 0.001 0.000 0.293 58 A C -1.907 175.738 177.584 0.102 0.000 1.075 58 A CA -0.687 51.411 52.037 0.101 0.000 0.680 58 A CB 1.286 20.342 19.000 0.093 0.000 1.279 58 A HN 0.054 nan 8.150 nan 0.000 0.411 59 L N 2.064 123.347 121.223 0.099 0.000 2.282 59 L HA 0.713 5.054 4.340 0.001 0.000 0.288 59 L C -1.169 175.762 176.870 0.102 0.000 1.033 59 L CA -0.375 54.523 54.840 0.097 0.000 0.807 59 L CB 0.876 42.988 42.059 0.090 0.000 1.209 59 L HN 0.502 nan 8.230 nan 0.000 0.423 60 I N 5.468 126.094 120.570 0.093 0.000 2.339 60 I HA 0.451 4.622 4.170 0.001 0.000 0.290 60 I C 0.145 176.319 176.117 0.095 0.000 0.994 60 I CA -0.355 60.998 61.300 0.089 0.000 1.191 60 I CB 1.209 39.235 38.000 0.044 0.000 1.343 60 I HN 0.649 nan 8.210 nan 0.000 0.458 61 R N 6.256 126.851 120.500 0.158 0.000 2.460 61 R HA 0.742 5.083 4.340 0.001 0.000 0.303 61 R C -0.775 175.626 176.300 0.169 0.000 0.968 61 R CA -0.698 55.475 56.100 0.121 0.000 0.889 61 R CB 2.138 32.561 30.300 0.204 0.000 1.123 61 R HN 0.485 nan 8.270 nan 0.000 0.455 62 I N 3.386 123.888 120.570 -0.115 0.000 2.389 62 I HA 0.378 4.549 4.170 0.001 0.000 0.288 62 I C -0.912 175.033 176.117 -0.287 0.000 0.999 62 I CA -0.494 60.762 61.300 -0.072 0.000 1.129 62 I CB 1.149 39.075 38.000 -0.123 0.000 1.288 62 I HN 0.385 nan 8.210 nan 0.000 0.444 63 F N 3.147 123.149 119.950 0.087 0.000 2.529 63 F HA 0.439 4.967 4.527 0.001 0.000 0.320 63 F C 0.807 176.632 175.800 0.041 0.000 1.118 63 F CA -0.728 57.311 58.000 0.064 0.000 0.915 63 F CB 2.257 41.316 39.000 0.099 0.000 1.161 63 F HN 0.434 nan 8.300 nan 0.000 0.445 64 T N -0.680 113.975 114.554 0.170 0.000 2.770 64 T HA 0.275 4.625 4.350 0.001 0.000 0.281 64 T C -2.046 172.743 174.700 0.148 0.000 0.981 64 T CA -1.706 60.470 62.100 0.125 0.000 0.955 64 T CB 1.112 70.025 68.868 0.075 0.000 1.060 64 T HN 0.287 nan 8.240 nan 0.000 0.531 65 P HA 0.007 nan 4.420 nan 0.000 0.223 65 P C 1.274 178.614 177.300 0.068 0.000 1.144 65 P CA 0.721 63.865 63.100 0.073 0.000 0.783 65 P CB -0.143 31.589 31.700 0.053 0.000 0.771 66 V N -5.358 114.606 119.914 0.083 0.000 3.539 66 V HA 0.301 4.421 4.120 0.001 0.000 0.262 66 V C 0.355 176.505 176.094 0.092 0.000 1.381 66 V CA 0.057 62.400 62.300 0.072 0.000 1.060 66 V CB -0.358 31.498 31.823 0.056 0.000 0.842 66 V HN 0.091 nan 8.190 nan 0.000 0.445 67 N N -0.302 118.469 118.700 0.117 0.000 2.825 67 N HA 0.325 5.065 4.740 0.001 0.000 0.253 67 N C -1.302 174.254 175.510 0.076 0.000 1.426 67 N CA -0.643 52.472 53.050 0.108 0.000 0.851 67 N CB 2.428 40.945 38.487 0.051 0.000 1.470 67 N HN 0.264 nan 8.380 nan 0.000 0.517 68 E N 0.657 120.824 120.200 -0.055 0.000 2.331 68 E HA 0.354 4.704 4.350 0.001 0.000 0.272 68 E C -0.920 175.534 176.600 -0.243 0.000 1.036 68 E CA -0.505 55.644 56.400 -0.419 0.000 0.864 68 E CB 0.949 30.290 29.700 -0.599 0.000 1.035 68 E HN 0.341 nan 8.360 nan 0.000 0.408 69 L N 5.667 126.728 121.223 -0.270 0.000 2.334 69 L HA 0.364 4.705 4.340 0.001 0.000 0.276 69 L C -1.538 175.262 176.870 -0.117 0.000 1.014 69 L CA -1.848 52.899 54.840 -0.154 0.000 0.815 69 L CB 1.793 43.764 42.059 -0.146 0.000 1.268 69 L HN 0.589 nan 8.230 nan 0.000 0.428 70 P HA -0.041 nan 4.420 nan 0.000 0.221 70 P C -0.235 177.148 177.300 0.138 0.000 1.155 70 P CA 0.945 64.065 63.100 0.034 0.000 0.812 70 P CB 0.510 32.246 31.700 0.060 0.000 0.801 71 F N -0.001 119.918 119.950 -0.051 0.000 2.628 71 F HA 0.613 5.140 4.527 0.001 0.000 0.309 71 F C -2.071 173.711 175.800 -0.030 0.000 1.108 71 F CA -1.045 56.941 58.000 -0.024 0.000 0.971 71 F CB 1.767 40.759 39.000 -0.013 0.000 1.279 71 F HN -0.001 nan 8.300 nan 0.000 0.441 72 A N 2.848 125.092 122.820 -0.961 0.000 2.540 72 A HA 0.584 4.905 4.320 0.001 0.000 0.297 72 A C -0.059 177.043 177.584 -0.803 0.000 1.056 72 A CA -0.147 51.446 52.037 -0.740 0.000 0.700 72 A CB 1.025 19.808 19.000 -0.363 0.000 1.280 72 A HN 1.373 nan 8.150 nan 0.000 0.398 73 G N 0.712 109.212 108.800 -0.500 0.000 2.456 73 G HA2 -0.063 3.898 3.960 0.001 0.000 0.213 73 G HA3 -0.063 3.898 3.960 0.001 0.000 0.213 73 G C 1.402 176.321 174.900 0.032 0.000 1.215 73 G CA 1.312 46.310 45.100 -0.169 0.000 0.805 73 G HN 1.145 nan 8.290 nan 0.000 0.537 74 H N 1.892 121.038 119.070 0.128 0.000 2.352 74 H HA -0.002 4.555 4.556 0.001 0.000 0.299 74 H C -0.386 174.919 175.328 -0.038 0.000 1.097 74 H CA 1.461 57.587 56.048 0.129 0.000 1.311 74 H CB -1.447 28.474 29.762 0.266 0.000 1.377 74 H HN 0.269 nan 8.280 nan 0.000 0.504 75 P HA -0.064 nan 4.420 nan 0.000 0.217 75 P C 2.152 179.292 177.300 -0.266 0.000 1.150 75 P CA 1.029 63.834 63.100 -0.491 0.000 0.832 75 P CB -0.123 31.309 31.700 -0.447 0.000 0.787 76 L N -1.625 119.481 121.223 -0.195 0.000 2.109 76 L HA -0.128 4.212 4.340 0.001 0.000 0.207 76 L C 2.330 179.123 176.870 -0.129 0.000 1.086 76 L CA 0.815 55.598 54.840 -0.094 0.000 0.760 76 L CB -0.865 41.256 42.059 0.103 0.000 0.910 76 L HN -0.010 nan 8.230 nan 0.000 0.437 77 L N 0.141 121.346 121.223 -0.029 0.000 2.017 77 L HA -0.105 4.236 4.340 0.001 0.000 0.208 77 L C 2.353 179.105 176.870 -0.195 0.000 1.073 77 L CA 2.204 57.006 54.840 -0.064 0.000 0.745 77 L CB -1.024 40.894 42.059 -0.236 0.000 0.894 77 L HN 0.141 nan 8.230 nan 0.000 0.432 78 G N -2.086 106.598 108.800 -0.193 0.000 2.422 78 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 78 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 78 G C 1.438 176.226 174.900 -0.186 0.000 1.146 78 G CA 1.169 46.172 45.100 -0.163 0.000 0.769 78 G HN 0.444 nan 8.290 nan 0.000 0.547 79 T N 1.584 116.000 114.554 -0.230 0.000 2.777 79 T HA 0.037 4.388 4.350 0.001 0.000 0.266 79 T C 2.832 177.369 174.700 -0.272 0.000 1.040 79 T CA 1.451 63.405 62.100 -0.245 0.000 1.141 79 T CB -0.349 68.377 68.868 -0.238 0.000 0.868 79 T HN 0.366 nan 8.240 nan 0.000 0.444 80 A N 1.109 123.675 122.820 -0.424 0.000 1.902 80 A HA -0.019 4.301 4.320 0.001 0.000 0.217 80 A C 2.283 179.723 177.584 -0.241 0.000 1.181 80 A CA 1.220 52.965 52.037 -0.486 0.000 0.623 80 A CB -0.783 17.660 19.000 -0.928 0.000 0.818 80 A HN 0.519 nan 8.150 nan 0.000 0.443 81 I N -0.324 120.136 120.570 -0.184 0.000 2.226 81 I HA -0.270 3.900 4.170 0.001 0.000 0.245 81 I C 2.970 179.044 176.117 -0.071 0.000 1.100 81 I CA 1.001 62.240 61.300 -0.101 0.000 1.374 81 I CB -0.317 37.632 38.000 -0.085 0.000 1.057 81 I HN 0.362 nan 8.210 nan 0.000 0.413 82 A N 0.770 123.547 122.820 -0.072 0.000 1.877 82 A HA -0.167 4.154 4.320 0.001 0.000 0.216 82 A C 2.273 179.851 177.584 -0.010 0.000 1.186 82 A CA 1.390 53.427 52.037 0.001 0.000 0.620 82 A CB -0.898 18.104 19.000 0.002 0.000 0.822 82 A HN 0.393 nan 8.150 nan 0.000 0.443 83 L N -0.369 120.828 121.223 -0.044 0.000 2.353 83 L HA -0.107 4.233 4.340 0.001 0.000 0.220 83 L C 2.644 179.465 176.870 -0.081 0.000 1.133 83 L CA 0.542 55.327 54.840 -0.092 0.000 0.798 83 L CB -0.562 41.465 42.059 -0.053 0.000 0.922 83 L HN 0.522 nan 8.230 nan 0.000 0.445 84 G N -0.081 108.689 108.800 -0.052 0.000 2.507 84 G HA2 -0.340 3.621 3.960 0.001 0.000 0.221 84 G HA3 -0.340 3.621 3.960 0.001 0.000 0.221 84 G C 1.608 176.522 174.900 0.023 0.000 1.119 84 G CA 0.791 45.884 45.100 -0.012 0.000 0.751 84 G HN 0.506 nan 8.290 nan 0.000 0.574 85 A N -0.580 122.263 122.820 0.037 0.000 2.248 85 A HA 0.098 4.419 4.320 0.001 0.000 0.210 85 A C 1.560 179.318 177.584 0.290 0.000 1.174 85 A CA 1.105 53.229 52.037 0.144 0.000 0.750 85 A CB -0.421 18.682 19.000 0.172 0.000 0.780 85 A HN 0.680 nan 8.150 nan 0.000 0.478 86 H N -2.617 116.391 119.070 -0.103 0.000 3.230 86 H HA 0.185 4.742 4.556 0.001 0.000 0.259 86 H C -0.169 175.127 175.328 -0.054 0.000 1.195 86 H CA 0.348 56.327 56.048 -0.115 0.000 1.112 86 H CB 0.772 30.422 29.762 -0.186 0.000 1.638 86 H HN 0.326 nan 8.280 nan 0.000 0.624 87 T N -0.478 114.126 114.554 0.084 0.000 2.864 87 T HA 0.130 4.481 4.350 0.001 0.000 0.299 87 T C -0.498 174.232 174.700 0.051 0.000 1.166 87 T CA -0.529 61.605 62.100 0.057 0.000 1.007 87 T CB 2.052 70.954 68.868 0.055 0.000 1.219 87 T HN 0.002 nan 8.240 nan 0.000 0.506 88 D N 1.225 121.658 120.400 0.054 0.000 2.379 88 D HA 0.211 4.852 4.640 0.001 0.000 0.208 88 D C 0.032 176.406 176.300 0.123 0.000 1.065 88 D CA 0.061 54.106 54.000 0.074 0.000 0.848 88 D CB 0.149 40.987 40.800 0.062 0.000 0.949 88 D HN 0.368 nan 8.370 nan 0.000 0.509 89 N N 0.400 119.155 118.700 0.091 0.000 2.454 89 N HA 0.000 4.741 4.740 0.001 0.000 0.254 89 N C 1.124 176.744 175.510 0.183 0.000 1.228 89 N CA 0.338 53.438 53.050 0.083 0.000 0.900 89 N CB 0.377 38.894 38.487 0.049 0.000 1.089 89 N HN 0.321 nan 8.380 nan 0.000 0.449 90 H N 0.707 119.788 119.070 0.017 0.000 2.403 90 H HA 0.112 4.668 4.556 0.001 0.000 0.298 90 H C 0.116 175.440 175.328 -0.008 0.000 1.059 90 H CA 0.559 56.611 56.048 0.008 0.000 1.363 90 H CB 0.511 30.281 29.762 0.013 0.000 1.410 90 H HN 0.229 nan 8.280 nan 0.000 0.528 91 R N 0.838 121.389 120.500 0.086 0.000 2.664 91 R HA 0.488 4.828 4.340 0.001 0.000 0.286 91 R C -1.534 174.696 176.300 -0.117 0.000 0.967 91 R CA -0.976 55.089 56.100 -0.060 0.000 0.933 91 R CB 2.394 32.621 30.300 -0.122 0.000 1.146 91 R HN -0.037 nan 8.270 nan 0.000 0.468 92 L N 2.264 123.362 121.223 -0.207 0.000 2.410 92 L HA 0.413 4.753 4.340 0.001 0.000 0.270 92 L C -1.743 174.993 176.870 -0.223 0.000 0.983 92 L CA -0.551 54.217 54.840 -0.121 0.000 0.822 92 L CB 1.544 43.576 42.059 -0.046 0.000 1.285 92 L HN 0.496 nan 8.230 nan 0.000 0.409 93 Y N 5.653 126.036 120.300 0.138 0.000 2.417 93 Y HA 0.545 5.096 4.550 0.001 0.000 0.336 93 Y C -0.491 175.492 175.900 0.140 0.000 0.961 93 Y CA -0.529 57.660 58.100 0.149 0.000 1.215 93 Y CB 1.112 39.630 38.460 0.096 0.000 1.120 93 Y HN 0.329 nan 8.280 nan 0.000 0.499 94 L N 4.441 125.838 121.223 0.290 0.000 2.280 94 L HA 0.410 4.750 4.340 0.001 0.000 0.287 94 L C -0.111 176.885 176.870 0.210 0.000 1.023 94 L CA -0.645 54.319 54.840 0.207 0.000 0.819 94 L CB 1.149 43.301 42.059 0.156 0.000 1.212 94 L HN 0.568 nan 8.230 nan 0.000 0.420 95 E N 2.422 122.718 120.200 0.159 0.000 2.338 95 E HA 0.333 4.683 4.350 0.001 0.000 0.272 95 E C -0.037 176.636 176.600 0.122 0.000 1.029 95 E CA -0.135 56.344 56.400 0.133 0.000 0.872 95 E CB 1.326 31.088 29.700 0.104 0.000 1.015 95 E HN 0.639 nan 8.360 nan 0.000 0.417 96 T N -0.698 113.927 114.554 0.119 0.000 2.778 96 T HA 0.240 4.591 4.350 0.001 0.000 0.293 96 T C 0.049 174.797 174.700 0.081 0.000 1.144 96 T CA -1.004 61.161 62.100 0.109 0.000 1.010 96 T CB 1.129 70.095 68.868 0.164 0.000 1.325 96 T HN 0.347 nan 8.240 nan 0.000 0.515 100 T N 1.694 116.303 114.554 0.091 0.000 2.780 100 T HA 0.501 4.852 4.350 0.001 0.000 0.294 100 T C 0.167 174.963 174.700 0.160 0.000 0.949 100 T CA -0.073 62.114 62.100 0.145 0.000 1.074 100 T CB 0.560 69.514 68.868 0.143 0.000 0.910 100 T HN 0.326 nan 8.240 nan 0.000 0.501 101 I N 3.127 123.821 120.570 0.206 0.000 2.321 101 I HA 0.447 4.618 4.170 0.001 0.000 0.291 101 I C 0.627 176.846 176.117 0.169 0.000 0.998 101 I CA -1.180 60.213 61.300 0.155 0.000 1.227 101 I CB 0.667 38.800 38.000 0.222 0.000 1.368 101 I HN 0.618 nan 8.210 nan 0.000 0.466 102 A N 7.238 130.073 122.820 0.025 0.000 2.328 102 A HA 0.689 5.009 4.320 0.001 0.000 0.284 102 A C -0.881 176.538 177.584 -0.276 0.000 1.160 102 A CA -0.140 51.849 52.037 -0.078 0.000 0.818 102 A CB 0.096 19.095 19.000 -0.002 0.000 1.087 102 A HN 0.513 nan 8.150 nan 0.000 0.504 103 F N 0.465 120.301 119.950 -0.190 0.000 2.508 103 F HA 0.511 5.039 4.527 0.001 0.000 0.325 103 F C 0.390 176.106 175.800 -0.139 0.000 1.090 103 F CA -0.441 57.490 58.000 -0.115 0.000 0.945 103 F CB 2.238 41.185 39.000 -0.088 0.000 1.156 103 F HN 0.629 nan 8.300 nan 0.000 0.463 104 E N 3.008 123.252 120.200 0.074 0.000 2.151 104 E HA 0.517 4.867 4.350 0.001 0.000 0.275 104 E C -1.504 175.141 176.600 0.075 0.000 0.936 104 E CA -0.331 56.098 56.400 0.047 0.000 0.777 104 E CB 0.937 30.648 29.700 0.018 0.000 1.108 104 E HN 0.500 nan 8.360 nan 0.000 0.401 105 L N 3.823 125.080 121.223 0.057 0.000 2.307 105 L HA 0.479 4.820 4.340 0.001 0.000 0.282 105 L C 0.044 176.918 176.870 0.008 0.000 1.051 105 L CA -0.800 54.062 54.840 0.036 0.000 0.804 105 L CB 1.239 43.315 42.059 0.027 0.000 1.197 105 L HN 0.426 nan 8.230 nan 0.000 0.431 106 E N 3.800 123.998 120.200 -0.004 0.000 2.165 106 E HA 0.503 4.853 4.350 0.001 0.000 0.266 106 E C -0.905 175.680 176.600 -0.025 0.000 0.889 106 E CA -0.556 55.830 56.400 -0.024 0.000 0.756 106 E CB 2.543 32.228 29.700 -0.025 0.000 1.131 106 E HN 0.486 nan 8.360 nan 0.000 0.411 107 R N 1.469 121.947 120.500 -0.037 0.000 2.832 107 R HA 0.474 4.815 4.340 0.001 0.000 0.271 107 R C -0.264 176.017 176.300 -0.032 0.000 0.996 107 R CA -0.721 55.361 56.100 -0.031 0.000 0.977 107 R CB 1.866 32.147 30.300 -0.033 0.000 1.168 107 R HN 0.352 nan 8.270 nan 0.000 0.482 108 Q N 1.394 121.180 119.800 -0.023 0.000 2.290 108 Q HA 0.241 4.582 4.340 0.001 0.000 0.269 108 Q C -1.013 174.976 176.000 -0.018 0.000 1.016 108 Q CA -0.758 55.032 55.803 -0.022 0.000 0.754 108 Q CB 1.863 30.591 28.738 -0.017 0.000 1.247 108 Q HN 0.533 nan 8.270 nan 0.000 0.451 109 N N 1.629 120.317 118.700 -0.019 0.000 2.727 109 N HA -0.255 4.486 4.740 0.001 0.000 0.249 109 N C 0.569 176.071 175.510 -0.013 0.000 1.048 109 N CA 1.649 54.690 53.050 -0.016 0.000 0.714 109 N CB -1.015 37.464 38.487 -0.014 0.000 0.959 109 N HN 1.111 nan 8.380 nan 0.000 0.544 110 G N -2.483 106.309 108.800 -0.014 0.000 2.241 110 G HA2 -0.278 3.683 3.960 0.001 0.000 0.244 110 G HA3 -0.278 3.683 3.960 0.001 0.000 0.244 110 G C 0.096 174.992 174.900 -0.006 0.000 0.998 110 G CA 0.444 45.539 45.100 -0.008 0.000 0.621 110 G HN 0.923 nan 8.290 nan 0.000 0.519 111 S N 0.242 115.937 115.700 -0.009 0.000 2.475 111 S HA 0.580 5.051 4.470 0.001 0.000 0.281 111 S C 0.534 175.129 174.600 -0.008 0.000 1.198 111 S CA -0.230 57.965 58.200 -0.007 0.000 1.063 111 S CB 1.253 64.448 63.200 -0.007 0.000 0.972 111 S HN 0.847 nan 8.310 nan 0.000 0.486 112 V N 7.852 127.761 119.914 -0.007 0.000 2.439 112 V HA 0.160 4.280 4.120 0.001 0.000 0.271 112 V C 1.180 177.267 176.094 -0.011 0.000 1.040 112 V CA 0.154 62.448 62.300 -0.011 0.000 1.002 112 V CB 0.437 32.251 31.823 -0.015 0.000 1.000 112 V HN 0.903 nan 8.190 nan 0.000 0.477 113 I N 2.313 122.878 120.570 -0.009 0.000 4.070 113 I HA 0.738 4.908 4.170 0.001 0.000 0.328 113 I C 0.673 176.790 176.117 0.000 0.000 1.298 113 I CA 0.285 61.584 61.300 -0.003 0.000 1.173 113 I CB 0.382 38.382 38.000 -0.000 0.000 1.051 113 I HN 0.544 nan 8.210 nan 0.000 0.409 114 A N 0.914 123.732 122.820 -0.004 0.000 2.601 114 A HA 0.907 5.228 4.320 0.001 0.000 0.291 114 A C -1.468 176.124 177.584 0.012 0.000 1.075 114 A CA -0.086 51.954 52.037 0.004 0.000 0.671 114 A CB 1.054 20.061 19.000 0.011 0.000 1.277 114 A HN 0.555 nan 8.150 nan 0.000 0.417 115 A N -0.104 122.738 122.820 0.036 0.000 2.612 115 A HA 0.930 5.251 4.320 0.001 0.000 0.293 115 A C -0.224 177.429 177.584 0.115 0.000 1.075 115 A CA 0.276 52.367 52.037 0.091 0.000 0.680 115 A CB 1.001 20.089 19.000 0.147 0.000 1.279 115 A HN 2.454 nan 8.150 nan 0.000 0.411 119 Q N 1.222 120.987 119.800 -0.057 0.000 2.312 119 Q HA 0.510 4.851 4.340 0.001 0.000 0.236 119 Q C -2.130 173.771 176.000 -0.164 0.000 0.965 119 Q CA -1.631 54.124 55.803 -0.080 0.000 0.894 119 Q CB 0.723 29.475 28.738 0.023 0.000 1.225 119 Q HN 0.065 nan 8.270 nan 0.000 0.478 120 P HA -0.022 nan 4.420 nan 0.000 0.266 120 P C -0.704 176.526 177.300 -0.117 0.000 1.195 120 P CA 0.448 63.392 63.100 -0.260 0.000 0.768 120 P CB 0.373 31.816 31.700 -0.428 0.000 0.838 121 I N 5.255 125.805 120.570 -0.035 0.000 2.452 121 I HA 0.136 4.307 4.170 0.001 0.000 0.287 121 I C -1.454 174.733 176.117 0.116 0.000 1.079 121 I CA -1.729 59.606 61.300 0.058 0.000 1.387 121 I CB 0.518 38.557 38.000 0.065 0.000 1.404 121 I HN 0.269 nan 8.210 nan 0.000 0.522 122 P HA 0.247 nan 4.420 nan 0.000 0.277 122 P C -0.565 176.968 177.300 0.388 0.000 1.271 122 P CA -0.301 62.995 63.100 0.328 0.000 0.795 122 P CB 0.786 32.775 31.700 0.482 0.000 1.101 123 T N -2.842 111.904 114.554 0.320 0.000 2.942 123 T HA 0.798 5.149 4.350 0.001 0.000 0.289 123 T C -1.098 173.724 174.700 0.202 0.000 1.044 123 T CA -0.667 61.457 62.100 0.040 0.000 1.023 123 T CB 1.160 69.989 68.868 -0.065 0.000 1.123 123 T HN 0.732 nan 8.240 nan 0.000 0.512 124 W N -0.821 120.410 121.300 -0.115 0.000 3.146 124 W HA 0.761 5.421 4.660 -0.000 0.000 0.319 124 W C -1.174 175.233 176.519 -0.188 0.000 1.258 124 W CA -0.852 56.296 57.345 -0.329 0.000 1.189 124 W CB 1.010 29.889 29.460 -0.969 0.000 1.412 124 W HN 0.912 nan 8.180 nan 0.000 0.567 125 T N 0.250 114.843 114.554 0.065 0.000 2.718 125 T HA 0.635 4.986 4.350 0.001 0.000 0.306 125 T C -1.085 173.689 174.700 0.123 0.000 1.485 125 T CA -0.122 62.023 62.100 0.074 0.000 0.997 125 T CB 0.867 69.738 68.868 0.004 0.000 1.504 125 T HN 1.276 nan 8.240 nan 0.000 0.497 126 A N 1.805 124.701 122.820 0.126 0.000 2.462 126 A HA 0.480 4.801 4.320 0.001 0.000 0.243 126 A C 1.420 179.071 177.584 0.112 0.000 1.076 126 A CA -0.207 51.911 52.037 0.134 0.000 0.773 126 A CB 0.008 19.080 19.000 0.120 0.000 1.010 126 A HN 0.966 nan 8.150 nan 0.000 0.493 127 L N 3.281 124.579 121.223 0.125 0.000 2.012 127 L HA 0.104 4.445 4.340 0.001 0.000 0.210 127 L C 1.891 178.825 176.870 0.106 0.000 1.073 127 L CA 2.896 57.808 54.840 0.121 0.000 0.748 127 L CB -0.624 41.514 42.059 0.132 0.000 0.891 127 L HN 1.526 nan 8.230 nan 0.000 0.431 128 G N -0.549 108.310 108.800 0.098 0.000 2.143 128 G HA2 -0.349 3.612 3.960 0.001 0.000 0.248 128 G HA3 -0.349 3.612 3.960 0.001 0.000 0.248 128 G C 0.689 175.638 174.900 0.081 0.000 0.991 128 G CA 0.510 45.657 45.100 0.078 0.000 0.689 128 G HN 0.483 nan 8.290 nan 0.000 0.522 129 R N -0.295 120.278 120.500 0.121 0.000 2.734 129 R HA 0.265 4.606 4.340 0.001 0.000 0.395 129 R C 0.474 176.873 176.300 0.164 0.000 1.096 129 R CA -0.278 55.912 56.100 0.150 0.000 1.071 129 R CB 0.355 30.798 30.300 0.238 0.000 1.348 129 R HN 0.131 nan 8.270 nan 0.000 0.600 130 D N 1.498 121.960 120.400 0.104 0.000 2.097 130 D HA -0.128 4.513 4.640 0.001 0.000 0.197 130 D C 1.958 178.299 176.300 0.068 0.000 0.984 130 D CA 1.614 55.661 54.000 0.078 0.000 0.826 130 D CB 0.025 40.861 40.800 0.059 0.000 0.973 130 D HN 0.326 nan 8.370 nan 0.000 0.460 131 A N 0.900 123.757 122.820 0.061 0.000 1.908 131 A HA -0.242 4.078 4.320 0.001 0.000 0.218 131 A C 2.114 179.738 177.584 0.067 0.000 1.181 131 A CA 1.912 53.977 52.037 0.046 0.000 0.627 131 A CB -0.658 18.362 19.000 0.034 0.000 0.818 131 A HN 0.300 nan 8.150 nan 0.000 0.445 132 E N -0.655 119.610 120.200 0.108 0.000 2.051 132 E HA -0.210 4.140 4.350 0.001 0.000 0.192 132 E C 1.925 178.678 176.600 0.255 0.000 0.991 132 E CA 1.482 57.982 56.400 0.165 0.000 0.799 132 E CB -0.196 29.601 29.700 0.161 0.000 0.748 132 E HN 0.440 nan 8.360 nan 0.000 0.449 133 L N 0.926 122.301 121.223 0.252 0.000 2.056 133 L HA -0.105 4.236 4.340 0.001 0.000 0.207 133 L C 2.230 179.062 176.870 -0.064 0.000 1.078 133 L CA 1.409 56.227 54.840 -0.037 0.000 0.749 133 L CB -0.448 41.458 42.059 -0.256 0.000 0.901 133 L HN 0.208 nan 8.230 nan 0.000 0.433 134 L N -0.441 120.771 121.223 -0.019 0.000 2.046 134 L HA -0.250 4.090 4.340 0.001 0.000 0.208 134 L C 2.643 179.497 176.870 -0.026 0.000 1.077 134 L CA 1.702 56.524 54.840 -0.030 0.000 0.747 134 L CB -0.647 41.404 42.059 -0.013 0.000 0.896 134 L HN 0.312 nan 8.230 nan 0.000 0.432 135 K N 0.344 120.745 120.400 0.001 0.000 2.026 135 K HA -0.207 4.114 4.320 0.001 0.000 0.208 135 K C 2.161 178.751 176.600 -0.015 0.000 1.048 135 K CA 1.421 57.708 56.287 0.000 0.000 0.929 135 K CB -0.132 32.380 32.500 0.020 0.000 0.713 135 K HN 0.273 nan 8.250 nan 0.000 0.439 136 A N 1.027 123.845 122.820 -0.004 0.000 1.940 136 A HA -0.121 4.200 4.320 0.001 0.000 0.219 136 A C 2.020 179.525 177.584 -0.132 0.000 1.176 136 A CA 1.312 53.326 52.037 -0.039 0.000 0.631 136 A CB -0.488 18.521 19.000 0.015 0.000 0.814 136 A HN 0.341 nan 8.150 nan 0.000 0.446 137 L N -1.663 119.476 121.223 -0.141 0.000 2.418 137 L HA 0.162 4.503 4.340 0.001 0.000 0.218 137 L C 1.665 178.461 176.870 -0.124 0.000 1.125 137 L CA 0.602 55.333 54.840 -0.181 0.000 0.835 137 L CB -0.227 41.743 42.059 -0.148 0.000 0.953 137 L HN 0.595 nan 8.230 nan 0.000 0.454 138 G N 1.267 110.020 108.800 -0.078 0.000 2.132 138 G HA2 -0.241 3.719 3.960 0.001 0.000 0.228 138 G HA3 -0.241 3.719 3.960 0.001 0.000 0.228 138 G C 0.099 174.978 174.900 -0.035 0.000 1.000 138 G CA 0.361 45.433 45.100 -0.047 0.000 0.693 138 G HN 0.426 nan 8.290 nan 0.000 0.515 139 I N -4.207 116.339 120.570 -0.040 0.000 3.108 139 I HA 0.832 5.003 4.170 0.001 0.000 0.312 139 I C 1.000 177.099 176.117 -0.030 0.000 1.095 139 I CA -0.789 60.490 61.300 -0.034 0.000 1.000 139 I CB 1.528 39.503 38.000 -0.042 0.000 1.229 139 I HN -0.169 nan 8.210 nan 0.000 0.454 140 S N 0.005 115.688 115.700 -0.029 0.000 2.439 140 S HA 0.182 4.653 4.470 0.001 0.000 0.224 140 S C -0.009 174.575 174.600 -0.026 0.000 1.029 140 S CA 0.458 58.644 58.200 -0.025 0.000 0.946 140 S CB -0.203 62.982 63.200 -0.024 0.000 0.797 140 S HN 0.716 nan 8.310 nan 0.000 0.504 141 D N -0.523 119.854 120.400 -0.037 0.000 2.622 141 D HA 0.284 4.925 4.640 0.001 0.000 0.255 141 D C -1.149 175.116 176.300 -0.059 0.000 1.246 141 D CA -0.228 53.747 54.000 -0.042 0.000 0.795 141 D CB 2.152 42.923 40.800 -0.048 0.000 1.369 141 D HN 0.049 nan 8.370 nan 0.000 0.425 142 S N -0.867 114.799 115.700 -0.057 0.000 2.646 142 S HA 0.392 4.863 4.470 0.001 0.000 0.276 142 S C 1.453 175.963 174.600 -0.150 0.000 1.222 142 S CA 0.022 58.174 58.200 -0.079 0.000 1.014 142 S CB 1.167 64.362 63.200 -0.009 0.000 0.991 142 S HN 0.504 nan 8.310 nan 0.000 0.533 143 T N 2.011 116.413 114.554 -0.254 0.000 2.639 143 T HA 0.107 4.457 4.350 0.001 0.000 0.261 143 T C 0.585 174.916 174.700 -0.616 0.000 1.053 143 T CA 0.851 62.648 62.100 -0.505 0.000 1.158 143 T CB -0.604 67.829 68.868 -0.725 0.000 0.863 143 T HN 0.432 nan 8.240 nan 0.000 0.413 144 F N 2.312 122.258 119.950 -0.007 0.000 2.408 144 F HA 0.575 5.102 4.527 0.001 0.000 0.325 144 F C -2.349 173.422 175.800 -0.048 0.000 1.082 144 F CA -2.907 55.044 58.000 -0.081 0.000 1.032 144 F CB -0.158 38.794 39.000 -0.081 0.000 1.259 144 F HN -0.061 nan 8.300 nan 0.000 0.503 145 P HA 0.043 nan 4.420 nan 0.000 0.264 145 P C -0.443 177.026 177.300 0.282 0.000 1.183 145 P CA 0.334 63.486 63.100 0.087 0.000 0.763 145 P CB 0.258 31.973 31.700 0.024 0.000 0.807 146 I N 3.510 124.212 120.570 0.220 0.000 2.308 146 I HA 0.137 4.308 4.170 0.001 0.000 0.293 146 I C 0.803 177.061 176.117 0.234 0.000 1.078 146 I CA 0.360 61.798 61.300 0.230 0.000 1.292 146 I CB -0.091 37.994 38.000 0.141 0.000 1.423 146 I HN 0.283 nan 8.210 nan 0.000 0.493 147 E N 6.070 126.443 120.200 0.288 0.000 2.288 147 E HA 0.571 4.921 4.350 0.001 0.000 0.268 147 E C -0.977 175.802 176.600 0.298 0.000 0.885 147 E CA -0.899 55.661 56.400 0.266 0.000 0.767 147 E CB 3.491 33.378 29.700 0.312 0.000 1.220 147 E HN 0.468 nan 8.360 nan 0.000 0.427 148 I N 2.589 123.284 120.570 0.209 0.000 2.406 148 I HA 0.363 4.534 4.170 0.001 0.000 0.290 148 I C -1.506 174.753 176.117 0.236 0.000 0.999 148 I CA -0.562 60.892 61.300 0.257 0.000 1.124 148 I CB 0.565 38.667 38.000 0.170 0.000 1.289 148 I HN 0.542 nan 8.210 nan 0.000 0.441 149 Y N 6.054 126.546 120.300 0.320 0.000 2.446 149 Y HA 0.453 5.003 4.550 0.000 0.000 0.338 149 Y C -0.111 175.989 175.900 0.334 0.000 1.055 149 Y CA -0.590 57.744 58.100 0.389 0.000 1.101 149 Y CB 1.379 40.091 38.460 0.421 0.000 1.221 149 Y HN 0.450 nan 8.280 nan 0.000 0.460 150 H N 3.441 122.724 119.070 0.355 0.000 2.609 150 H HA 0.280 4.836 4.556 0.001 0.000 0.344 150 H C -1.215 174.246 175.328 0.221 0.000 1.040 150 H CA -0.698 55.487 56.048 0.230 0.000 1.216 150 H CB 1.347 31.191 29.762 0.136 0.000 1.529 150 H HN 0.909 nan 8.280 nan 0.000 0.519 151 N N 3.244 121.741 118.700 -0.338 0.000 2.475 151 N HA 0.209 4.950 4.740 0.001 0.000 0.272 151 N C 0.772 176.093 175.510 -0.315 0.000 1.482 151 N CA 0.201 53.091 53.050 -0.267 0.000 0.863 151 N CB 1.097 39.563 38.487 -0.035 0.000 1.400 151 N HN 0.879 nan 8.380 nan 0.000 0.489 152 G N 0.722 109.144 108.800 -0.630 0.000 2.261 152 G HA2 -0.141 3.820 3.960 0.001 0.000 0.228 152 G HA3 -0.141 3.820 3.960 0.001 0.000 0.228 152 G C -2.594 172.240 174.900 -0.109 0.000 2.090 152 G CA -0.053 44.939 45.100 -0.180 0.000 1.588 152 G HN 0.443 nan 8.290 nan 0.000 0.520 153 P HA 0.500 nan 4.420 nan 0.000 0.275 153 P C -0.695 176.595 177.300 -0.017 0.000 1.266 153 P CA -0.145 62.928 63.100 -0.045 0.000 0.793 153 P CB 0.693 32.279 31.700 -0.191 0.000 1.074 154 R N 0.037 120.559 120.500 0.037 0.000 2.562 154 R HA 0.526 4.867 4.340 0.001 0.000 0.298 154 R C -0.353 175.796 176.300 -0.252 0.000 0.961 154 R CA -0.630 55.492 56.100 0.038 0.000 0.881 154 R CB 1.359 31.765 30.300 0.177 0.000 1.159 154 R HN 0.636 nan 8.270 nan 0.000 0.450 155 H N 1.475 120.646 119.070 0.167 0.000 2.744 155 H HA 0.270 4.826 4.556 0.001 0.000 0.339 155 H C -0.706 174.521 175.328 -0.167 0.000 1.004 155 H CA -0.523 55.482 56.048 -0.072 0.000 1.257 155 H CB 2.016 31.685 29.762 -0.156 0.000 1.552 155 H HN 0.189 nan 8.280 nan 0.000 0.522 156 V N 4.412 124.214 119.914 -0.186 0.000 2.539 156 V HA 0.311 4.432 4.120 0.001 0.000 0.292 156 V C -0.266 175.557 176.094 -0.452 0.000 1.045 156 V CA -0.487 61.726 62.300 -0.145 0.000 0.945 156 V CB 0.951 32.728 31.823 -0.078 0.000 0.993 156 V HN 0.447 nan 8.190 nan 0.000 0.464 157 F N 2.734 122.727 119.950 0.073 0.000 2.467 157 F HA 0.682 5.211 4.527 0.004 0.000 0.336 157 F C -0.106 175.861 175.800 0.278 0.000 1.123 157 F CA -0.765 57.313 58.000 0.129 0.000 0.964 157 F CB 2.028 40.926 39.000 -0.170 0.000 1.136 157 F HN 0.136 nan 8.300 nan 0.000 0.447 158 V N 2.418 122.593 119.914 0.434 0.000 2.531 158 V HA 0.708 4.829 4.120 0.001 0.000 0.301 158 V C 0.137 176.169 176.094 -0.102 0.000 1.034 158 V CA -0.903 61.516 62.300 0.198 0.000 0.865 158 V CB 1.663 33.523 31.823 0.061 0.000 0.995 158 V HN 0.896 nan 8.190 nan 0.000 0.424 159 G N 4.780 113.395 108.800 -0.308 0.000 2.348 159 G HA2 0.641 4.602 3.960 0.001 0.000 0.312 159 G HA3 0.641 4.602 3.960 0.001 0.000 0.312 159 G C -0.915 173.748 174.900 -0.395 0.000 1.126 159 G CA -0.436 44.154 45.100 -0.850 0.000 0.865 159 G HN 0.423 nan 8.290 nan 0.000 0.474 160 L N 3.150 124.162 121.223 -0.351 0.000 2.334 160 L HA 0.421 4.762 4.340 0.001 0.000 0.273 160 L C -1.268 175.533 176.870 -0.116 0.000 1.013 160 L CA -1.912 52.826 54.840 -0.170 0.000 0.816 160 L CB 2.423 44.418 42.059 -0.107 0.000 1.278 160 L HN 0.389 nan 8.230 nan 0.000 0.431 161 P HA -0.020 nan 4.420 nan 0.000 0.236 161 P C -0.012 177.263 177.300 -0.042 0.000 1.177 161 P CA 0.536 63.594 63.100 -0.070 0.000 0.773 161 P CB 0.625 32.281 31.700 -0.074 0.000 0.878 162 S N -2.283 113.393 115.700 -0.039 0.000 2.587 162 S HA 0.368 4.839 4.470 0.001 0.000 0.269 162 S C 0.654 175.237 174.600 -0.029 0.000 1.154 162 S CA -0.793 57.385 58.200 -0.036 0.000 0.824 162 S CB 0.263 63.441 63.200 -0.036 0.000 1.118 162 S HN -0.189 nan 8.310 nan 0.000 0.462 163 I N 0.960 121.509 120.570 -0.035 0.000 2.286 163 I HA -0.157 4.014 4.170 0.001 0.000 0.248 163 I C 1.673 177.779 176.117 -0.018 0.000 1.115 163 I CA 1.458 62.743 61.300 -0.025 0.000 1.392 163 I CB -0.361 37.616 38.000 -0.039 0.000 1.065 163 I HN 0.663 nan 8.210 nan 0.000 0.418 164 D N 1.030 121.418 120.400 -0.021 0.000 2.144 164 D HA -0.137 4.503 4.640 0.001 0.000 0.199 164 D C 2.265 178.558 176.300 -0.011 0.000 0.984 164 D CA 1.484 55.475 54.000 -0.014 0.000 0.834 164 D CB -0.181 40.611 40.800 -0.013 0.000 0.955 164 D HN 0.348 nan 8.370 nan 0.000 0.465 165 A N 0.622 123.433 122.820 -0.016 0.000 1.933 165 A HA -0.129 4.191 4.320 0.001 0.000 0.218 165 A C 2.140 179.715 177.584 -0.014 0.000 1.175 165 A CA 0.942 52.969 52.037 -0.017 0.000 0.628 165 A CB -0.677 18.306 19.000 -0.028 0.000 0.814 165 A HN 0.251 nan 8.150 nan 0.000 0.444 166 L N 0.014 121.231 121.223 -0.011 0.000 2.046 166 L HA -0.109 4.232 4.340 0.001 0.000 0.208 166 L C 2.432 179.306 176.870 0.007 0.000 1.077 166 L CA 2.632 57.476 54.840 0.006 0.000 0.747 166 L CB -0.577 41.492 42.059 0.017 0.000 0.896 166 L HN 0.269 nan 8.230 nan 0.000 0.432 167 S N -0.281 115.415 115.700 -0.007 0.000 2.423 167 S HA -0.027 4.444 4.470 0.001 0.000 0.231 167 S C 1.968 176.535 174.600 -0.056 0.000 1.014 167 S CA 0.851 59.039 58.200 -0.021 0.000 0.965 167 S CB -0.463 62.729 63.200 -0.014 0.000 0.785 167 S HN 0.642 nan 8.310 nan 0.000 0.495 168 A N 0.958 123.758 122.820 -0.033 0.000 2.168 168 A HA 0.237 4.558 4.320 0.001 0.000 0.215 168 A C 0.799 178.344 177.584 -0.064 0.000 1.152 168 A CA 0.211 52.239 52.037 -0.014 0.000 0.716 168 A CB -0.452 18.567 19.000 0.033 0.000 0.794 168 A HN 0.418 nan 8.150 nan 0.000 0.465 169 L N 0.649 121.817 121.223 -0.092 0.000 2.525 169 L HA 0.064 4.405 4.340 0.001 0.000 0.278 169 L C -0.282 176.416 176.870 -0.287 0.000 1.218 169 L CA 0.295 55.073 54.840 -0.103 0.000 0.878 169 L CB 0.018 42.053 42.059 -0.040 0.000 1.127 169 L HN 0.389 nan 8.230 nan 0.000 0.492 170 H N 2.365 121.387 119.070 -0.081 0.000 2.607 170 H HA 0.293 4.849 4.556 -0.000 0.000 0.248 170 H C -2.214 173.002 175.328 -0.186 0.000 1.355 170 H CA -1.391 54.608 56.048 -0.083 0.000 1.524 170 H CB 0.512 30.257 29.762 -0.028 0.000 1.563 170 H HN 0.408 nan 8.280 nan 0.000 0.509 171 P HA -0.009 nan 4.420 nan 0.000 0.272 171 P C 0.013 177.096 177.300 -0.361 0.000 1.230 171 P CA -0.350 62.448 63.100 -0.504 0.000 0.788 171 P CB 0.826 31.890 31.700 -1.061 0.000 0.949 172 D N 0.780 121.030 120.400 -0.251 0.000 2.393 172 D HA -0.003 4.638 4.640 0.001 0.000 0.232 172 D C 0.947 177.164 176.300 -0.137 0.000 1.192 172 D CA 0.047 53.983 54.000 -0.106 0.000 0.882 172 D CB -0.064 40.706 40.800 -0.049 0.000 1.038 172 D HN 0.354 nan 8.370 nan 0.000 0.499 173 H N 2.989 122.034 119.070 -0.041 0.000 2.457 173 H HA -0.084 4.471 4.556 -0.002 0.000 0.294 173 H C 1.834 177.176 175.328 0.025 0.000 1.064 173 H CA 0.754 56.794 56.048 -0.013 0.000 1.330 173 H CB 0.470 30.232 29.762 -0.001 0.000 1.395 173 H HN 0.444 nan 8.280 nan 0.000 0.541 174 R N 1.093 121.667 120.500 0.123 0.000 2.073 174 R HA -0.108 4.233 4.340 0.001 0.000 0.234 174 R C 2.486 178.832 176.300 0.078 0.000 1.134 174 R CA 1.275 57.427 56.100 0.086 0.000 0.952 174 R CB -0.149 30.188 30.300 0.061 0.000 0.850 174 R HN 0.230 nan 8.270 nan 0.000 0.433 175 A N 1.095 123.952 122.820 0.062 0.000 1.902 175 A HA -0.129 4.192 4.320 0.001 0.000 0.217 175 A C 2.202 179.889 177.584 0.171 0.000 1.181 175 A CA 1.233 53.319 52.037 0.081 0.000 0.623 175 A CB -0.548 18.486 19.000 0.056 0.000 0.818 175 A HN 0.372 nan 8.150 nan 0.000 0.443 176 L N 0.609 121.913 121.223 0.136 0.000 2.191 176 L HA -0.160 4.181 4.340 0.001 0.000 0.212 176 L C 2.843 179.888 176.870 0.291 0.000 1.103 176 L CA 1.376 56.345 54.840 0.216 0.000 0.769 176 L CB -0.476 41.587 42.059 0.007 0.000 0.908 176 L HN 0.636 nan 8.230 nan 0.000 0.438 177 S N -0.844 114.968 115.700 0.187 0.000 2.500 177 S HA -0.187 4.284 4.470 0.001 0.000 0.239 177 S C 1.609 176.333 174.600 0.208 0.000 0.989 177 S CA 1.297 59.597 58.200 0.167 0.000 0.951 177 S CB -0.523 62.744 63.200 0.111 0.000 0.759 177 S HN 0.398 nan 8.310 nan 0.000 0.523 178 N N 0.520 119.293 118.700 0.121 0.000 2.550 178 N HA 0.139 4.879 4.740 0.001 0.000 0.186 178 N C -0.885 174.410 175.510 -0.358 0.000 1.110 178 N CA 0.188 53.169 53.050 -0.115 0.000 0.912 178 N CB -0.329 37.983 38.487 -0.292 0.000 0.968 178 N HN 0.474 nan 8.380 nan 0.000 0.448 179 F N 1.199 121.183 119.950 0.057 0.000 2.313 179 F HA 0.258 4.786 4.527 0.002 0.000 0.369 179 F C 0.212 176.094 175.800 0.137 0.000 1.109 179 F CA -0.848 57.165 58.000 0.023 0.000 1.132 179 F CB 0.252 39.247 39.000 -0.008 0.000 1.291 179 F HN -0.013 nan 8.300 nan 0.000 0.496 180 H N 2.369 121.453 119.070 0.024 0.000 2.505 180 H HA 0.263 4.817 4.556 -0.004 0.000 0.351 180 H C 0.297 175.606 175.328 -0.031 0.000 1.151 180 H CA -1.016 55.023 56.048 -0.015 0.000 1.339 180 H CB 0.448 30.200 29.762 -0.016 0.000 1.483 180 H HN 0.554 nan 8.280 nan 0.000 0.558 184 I N 2.638 123.199 120.570 -0.015 0.000 2.312 184 I HA 0.319 4.490 4.170 0.001 0.000 0.290 184 I C -0.405 175.682 176.117 -0.049 0.000 1.008 184 I CA -0.493 60.773 61.300 -0.055 0.000 1.226 184 I CB 0.829 38.813 38.000 -0.026 0.000 1.371 184 I HN 0.560 nan 8.210 nan 0.000 0.468 185 N N 5.970 124.568 118.700 -0.170 0.000 2.446 185 N HA 0.342 5.083 4.740 0.001 0.000 0.265 185 N C -1.030 174.538 175.510 0.096 0.000 0.975 185 N CA -0.301 52.664 53.050 -0.141 0.000 0.928 185 N CB 2.176 40.436 38.487 -0.378 0.000 1.160 185 N HN 0.495 nan 8.380 nan 0.000 0.495 186 C N 2.866 122.245 119.300 0.132 0.000 2.341 186 C HA 0.712 5.173 4.460 0.001 0.000 0.338 186 C C -0.017 175.127 174.990 0.258 0.000 1.257 186 C CA -0.753 58.377 59.018 0.186 0.000 1.883 186 C CB -1.007 26.827 27.740 0.157 0.000 2.334 186 C HN 0.732 nan 8.230 nan 0.000 0.524 187 F N 0.727 120.780 119.950 0.172 0.000 2.643 187 F HA 0.953 5.481 4.527 0.001 0.000 0.314 187 F C -0.399 175.560 175.800 0.265 0.000 1.096 187 F CA -0.876 57.248 58.000 0.208 0.000 0.953 187 F CB 1.156 40.290 39.000 0.223 0.000 1.345 187 F HN 0.762 nan 8.300 nan 0.000 0.468 188 A N 0.771 123.841 122.820 0.417 0.000 2.608 188 A HA 0.953 5.273 4.320 0.001 0.000 0.292 188 A C -0.434 177.317 177.584 0.278 0.000 1.066 188 A CA -0.224 51.996 52.037 0.306 0.000 0.676 188 A CB 1.051 20.096 19.000 0.075 0.000 1.277 188 A HN 2.490 nan 8.150 nan 0.000 0.413 189 G N -1.132 107.581 108.800 -0.144 0.000 2.356 189 G HA2 0.743 4.703 3.960 0.001 0.000 0.266 189 G HA3 0.743 4.703 3.960 0.001 0.000 0.266 189 G C -0.661 173.450 174.900 -1.315 0.000 1.312 189 G CA 0.556 45.144 45.100 -0.854 0.000 0.922 189 G HN 2.689 nan 8.290 nan 0.000 0.480 190 A N -1.920 119.954 122.820 -1.577 0.000 2.583 190 A HA 1.009 5.330 4.320 0.001 0.000 0.298 190 A C 0.984 178.269 177.584 -0.500 0.000 1.055 190 A CA 1.414 52.973 52.037 -0.797 0.000 0.714 190 A CB 0.770 19.562 19.000 -0.347 0.000 1.277 190 A HN 2.908 nan 8.150 nan 0.000 0.406 191 G N 1.581 110.355 108.800 -0.043 0.000 2.591 191 G HA2 -0.324 3.637 3.960 0.001 0.000 0.298 191 G HA3 -0.324 3.637 3.960 0.001 0.000 0.298 191 G C 1.198 176.214 174.900 0.192 0.000 1.195 191 G CA 1.557 46.695 45.100 0.063 0.000 0.989 191 G HN 1.792 nan 8.290 nan 0.000 0.551 192 R N 1.098 121.646 120.500 0.080 0.000 2.193 192 R HA 0.121 4.462 4.340 0.001 0.000 0.213 192 R C 0.971 177.352 176.300 0.135 0.000 1.055 192 R CA 0.945 57.124 56.100 0.132 0.000 0.995 192 R CB -0.023 30.323 30.300 0.076 0.000 0.893 192 R HN 0.469 nan 8.270 nan 0.000 0.459 193 R N 0.215 120.636 120.500 -0.131 0.000 2.360 193 R HA 0.187 4.528 4.340 0.001 0.000 0.318 193 R C -1.686 174.285 176.300 -0.549 0.000 0.950 193 R CA -0.420 55.566 56.100 -0.191 0.000 0.837 193 R CB 1.173 31.380 30.300 -0.156 0.000 1.165 193 R HN 0.019 nan 8.270 nan 0.000 0.458 194 W N 1.627 122.900 121.300 -0.045 0.000 2.882 194 W HA 0.500 5.160 4.660 0.000 0.000 0.345 194 W C 0.213 176.713 176.519 -0.030 0.000 1.125 194 W CA -0.756 56.580 57.345 -0.016 0.000 1.167 194 W CB 1.287 30.727 29.460 -0.032 0.000 1.431 194 W HN 0.068 nan 8.180 nan 0.000 0.543 195 R N 1.309 121.936 120.500 0.212 0.000 2.740 195 R HA 0.713 5.054 4.340 0.001 0.000 0.282 195 R C -0.582 175.823 176.300 0.176 0.000 0.969 195 R CA -0.730 55.439 56.100 0.115 0.000 0.918 195 R CB 1.982 32.312 30.300 0.051 0.000 1.175 195 R HN 0.615 nan 8.270 nan 0.000 0.464 196 S N 1.622 117.369 115.700 0.079 0.000 2.588 196 S HA 0.752 5.223 4.470 0.001 0.000 0.275 196 S C -0.485 174.089 174.600 -0.044 0.000 1.130 196 S CA -0.986 57.257 58.200 0.072 0.000 0.855 196 S CB 2.861 66.098 63.200 0.062 0.000 1.116 196 S HN 0.577 nan 8.310 nan 0.000 0.472 200 S N 3.602 119.443 115.700 0.235 0.000 2.387 200 S HA 0.446 4.916 4.470 0.001 0.000 0.211 200 S C -2.453 172.216 174.600 0.114 0.000 1.055 200 S CA -0.954 57.316 58.200 0.117 0.000 1.133 200 S CB 1.100 64.349 63.200 0.082 0.000 1.235 200 S HN 0.260 nan 8.310 nan 0.000 0.425 201 P HA -0.055 nan 4.420 nan 0.000 0.216 201 P C 1.483 178.805 177.300 0.036 0.000 1.150 201 P CA 1.414 64.571 63.100 0.095 0.000 0.837 201 P CB 0.173 31.940 31.700 0.111 0.000 0.786 202 A N -1.500 121.290 122.820 -0.049 0.000 1.933 202 A HA -0.185 4.135 4.320 0.001 0.000 0.218 202 A C 1.317 178.903 177.584 0.003 0.000 1.175 202 A CA 1.454 53.417 52.037 -0.124 0.000 0.628 202 A CB -1.592 17.231 19.000 -0.295 0.000 0.814 202 A HN 0.170 nan 8.150 nan 0.000 0.444 203 Y N -0.781 119.557 120.300 0.063 0.000 2.493 203 Y HA 0.403 4.956 4.550 0.005 0.000 0.275 203 Y C 1.678 177.613 175.900 0.059 0.000 1.183 203 Y CA -0.652 57.482 58.100 0.057 0.000 1.258 203 Y CB -0.629 37.869 38.460 0.063 0.000 1.108 203 Y HN 0.418 nan 8.280 nan 0.000 0.521 204 G N 0.399 109.305 108.800 0.175 0.000 2.160 204 G HA2 -0.202 3.758 3.960 0.001 0.000 0.244 204 G HA3 -0.202 3.758 3.960 0.001 0.000 0.244 204 G C -0.448 174.519 174.900 0.111 0.000 1.022 204 G CA 0.355 45.528 45.100 0.121 0.000 0.741 204 G HN 0.321 nan 8.290 nan 0.000 0.508 205 V N -0.061 119.931 119.914 0.130 0.000 2.577 205 V HA 0.572 4.693 4.120 0.001 0.000 0.303 205 V C 1.264 177.438 176.094 0.133 0.000 1.042 205 V CA 0.057 62.423 62.300 0.110 0.000 0.872 205 V CB 1.896 33.783 31.823 0.106 0.000 0.998 205 V HN 0.279 nan 8.190 nan 0.000 0.423 206 V N 4.514 124.483 119.914 0.092 0.000 2.270 206 V HA 0.051 4.172 4.120 0.001 0.000 0.245 206 V C 0.894 177.156 176.094 0.280 0.000 1.043 206 V CA 1.967 64.325 62.300 0.096 0.000 1.014 206 V CB -0.203 31.573 31.823 -0.079 0.000 0.645 206 V HN 0.917 nan 8.190 nan 0.000 0.447 207 E N -0.433 119.860 120.200 0.156 0.000 2.304 207 E HA 0.308 4.659 4.350 0.001 0.000 0.277 207 E C -1.739 174.847 176.600 -0.023 0.000 0.898 207 E CA -0.592 55.858 56.400 0.083 0.000 0.764 207 E CB 1.896 31.669 29.700 0.121 0.000 1.216 207 E HN 0.270 nan 8.360 nan 0.000 0.419 208 D N 2.513 122.859 120.400 -0.091 0.000 2.175 208 D HA 0.442 5.083 4.640 0.001 0.000 0.248 208 D C 0.532 176.752 176.300 -0.133 0.000 1.047 208 D CA 0.165 54.111 54.000 -0.089 0.000 0.883 208 D CB 1.825 42.585 40.800 -0.068 0.000 1.180 208 D HN 0.477 nan 8.370 nan 0.000 0.438 209 A N 2.820 125.559 122.820 -0.135 0.000 1.872 209 A HA 0.398 4.719 4.320 0.001 0.000 0.214 209 A C 0.771 178.259 177.584 -0.161 0.000 1.187 209 A CA 1.260 53.215 52.037 -0.137 0.000 0.614 209 A CB -0.125 18.799 19.000 -0.127 0.000 0.826 209 A HN 0.645 nan 8.150 nan 0.000 0.442 210 A N -0.908 121.794 122.820 -0.197 0.000 2.547 210 A HA 0.546 4.867 4.320 0.001 0.000 0.279 210 A C -0.503 176.967 177.584 -0.190 0.000 1.088 210 A CA -0.242 51.663 52.037 -0.220 0.000 0.796 210 A CB 0.485 19.418 19.000 -0.112 0.000 1.308 210 A HN 0.062 nan 8.150 nan 0.000 0.415 211 T N 2.388 116.815 114.554 -0.213 0.000 3.145 211 T HA 0.377 4.728 4.350 0.001 0.000 0.348 211 T C 1.549 176.148 174.700 -0.168 0.000 1.299 211 T CA 0.443 62.463 62.100 -0.133 0.000 1.037 211 T CB 0.887 69.651 68.868 -0.173 0.000 1.122 211 T HN 0.919 nan 8.240 nan 0.000 0.600 212 G N 1.994 110.791 108.800 -0.006 0.000 2.432 212 G HA2 -0.211 3.750 3.960 0.001 0.000 0.219 212 G HA3 -0.211 3.750 3.960 0.001 0.000 0.219 212 G C 1.717 176.657 174.900 0.066 0.000 1.135 212 G CA 0.960 46.098 45.100 0.064 0.000 0.767 212 G HN 0.692 nan 8.290 nan 0.000 0.550 213 S N 0.223 115.967 115.700 0.074 0.000 2.561 213 S HA 0.400 4.871 4.470 0.001 0.000 0.225 213 S C 2.159 176.783 174.600 0.040 0.000 0.977 213 S CA 0.960 59.285 58.200 0.209 0.000 0.926 213 S CB 0.175 63.592 63.200 0.362 0.000 0.769 213 S HN 0.492 nan 8.310 nan 0.000 0.533 214 A N 0.907 123.539 122.820 -0.313 0.000 2.147 214 A HA 0.718 5.038 4.320 0.001 0.000 0.211 214 A C 2.243 179.748 177.584 -0.132 0.000 1.160 214 A CA 0.631 52.440 52.037 -0.381 0.000 0.781 214 A CB -0.777 17.819 19.000 -0.674 0.000 0.842 214 A HN 0.655 nan 8.150 nan 0.000 0.475 215 A N 0.045 122.768 122.820 -0.162 0.000 1.898 215 A HA 0.171 4.492 4.320 0.001 0.000 0.216 215 A C 2.321 179.785 177.584 -0.199 0.000 1.181 215 A CA 1.790 53.709 52.037 -0.196 0.000 0.620 215 A CB -1.260 17.623 19.000 -0.195 0.000 0.819 215 A HN 0.621 nan 8.150 nan 0.000 0.442 216 G N 0.190 108.926 108.800 -0.107 0.000 2.433 216 G HA2 -0.148 3.813 3.960 0.001 0.000 0.216 216 G HA3 -0.148 3.813 3.960 0.001 0.000 0.216 216 G C -0.234 174.528 174.900 -0.229 0.000 1.186 216 G CA 1.287 46.323 45.100 -0.107 0.000 0.779 216 G HN 0.477 nan 8.290 nan 0.000 0.543 217 P HA -0.104 nan 4.420 nan 0.000 0.216 217 P C 2.003 178.655 177.300 -1.080 0.000 1.153 217 P CA 0.621 63.368 63.100 -0.588 0.000 0.858 217 P CB -0.090 31.425 31.700 -0.309 0.000 0.789 218 L N -0.460 120.156 121.223 -1.011 0.000 2.046 218 L HA -0.092 4.249 4.340 0.001 0.000 0.208 218 L C 2.201 178.524 176.870 -0.912 0.000 1.077 218 L CA 1.991 56.076 54.840 -1.258 0.000 0.747 218 L CB -1.560 39.952 42.059 -0.911 0.000 0.896 218 L HN -0.122 nan 8.230 nan 0.000 0.432 219 A N -0.220 122.219 122.820 -0.636 0.000 1.902 219 A HA -0.200 4.121 4.320 0.001 0.000 0.217 219 A C 2.266 179.513 177.584 -0.562 0.000 1.181 219 A CA 2.139 53.860 52.037 -0.528 0.000 0.623 219 A CB -0.883 17.917 19.000 -0.334 0.000 0.818 219 A HN 0.505 nan 8.150 nan 0.000 0.443 220 I N -1.478 118.790 120.570 -0.503 0.000 2.163 220 I HA -0.296 3.874 4.170 0.001 0.000 0.243 220 I C 2.535 178.310 176.117 -0.570 0.000 1.085 220 I CA 1.905 62.936 61.300 -0.449 0.000 1.347 220 I CB -0.525 37.272 38.000 -0.338 0.000 1.044 220 I HN 0.505 nan 8.210 nan 0.000 0.408 221 H N 1.212 119.806 119.070 -0.794 0.000 2.319 221 H HA -0.151 4.406 4.556 0.002 0.000 0.299 221 H C 2.116 177.046 175.328 -0.663 0.000 1.092 221 H CA 1.853 57.501 56.048 -0.667 0.000 1.302 221 H CB -0.216 28.989 29.762 -0.927 0.000 1.373 221 H HN 0.184 nan 8.280 nan 0.000 0.497 222 L N -0.677 120.041 121.223 -0.843 0.000 2.093 222 L HA -0.123 4.218 4.340 0.001 0.000 0.208 222 L C 2.791 179.219 176.870 -0.736 0.000 1.085 222 L CA 0.964 55.265 54.840 -0.899 0.000 0.755 222 L CB -0.585 40.861 42.059 -1.021 0.000 0.904 222 L HN 0.392 nan 8.230 nan 0.000 0.435 223 A N 0.140 122.487 122.820 -0.789 0.000 1.872 223 A HA -0.167 4.153 4.320 0.001 0.000 0.214 223 A C 2.380 179.490 177.584 -0.791 0.000 1.187 223 A CA 1.205 52.682 52.037 -0.933 0.000 0.614 223 A CB -0.421 17.604 19.000 -1.625 0.000 0.826 223 A HN 0.274 nan 8.150 nan 0.000 0.442 224 R N -1.000 119.065 120.500 -0.725 0.000 2.105 224 R HA -0.109 4.232 4.340 0.001 0.000 0.239 224 R C 1.055 176.976 176.300 -0.632 0.000 1.135 224 R CA 1.408 57.185 56.100 -0.538 0.000 0.967 224 R CB -0.312 29.603 30.300 -0.642 0.000 0.861 224 R HN 0.602 nan 8.270 nan 0.000 0.442 225 H N -1.055 117.770 119.070 -0.409 0.000 2.519 225 H HA 0.192 4.749 4.556 0.002 0.000 0.289 225 H C 1.025 176.161 175.328 -0.319 0.000 1.040 225 H CA 0.636 56.464 56.048 -0.366 0.000 1.165 225 H CB 0.659 30.083 29.762 -0.562 0.000 1.462 225 H HN 0.471 nan 8.280 nan 0.000 0.555 226 G N 1.421 110.078 108.800 -0.237 0.000 2.143 226 G HA2 -0.289 3.672 3.960 0.001 0.000 0.248 226 G HA3 -0.289 3.672 3.960 0.001 0.000 0.248 226 G C 1.122 175.949 174.900 -0.122 0.000 0.991 226 G CA 0.299 45.316 45.100 -0.138 0.000 0.689 226 G HN 0.315 nan 8.290 nan 0.000 0.522 227 Q N -0.645 119.021 119.800 -0.224 0.000 2.339 227 Q HA 0.341 4.681 4.340 0.001 0.000 0.205 227 Q C 1.759 177.727 176.000 -0.053 0.000 0.925 227 Q CA 1.508 57.253 55.803 -0.096 0.000 0.898 227 Q CB 0.335 28.975 28.738 -0.163 0.000 1.013 227 Q HN 1.054 nan 8.270 nan 0.000 0.504 228 I N -3.245 117.210 120.570 -0.192 0.000 3.191 228 I HA 0.490 4.660 4.170 0.001 0.000 0.313 228 I C -0.843 175.135 176.117 -0.233 0.000 1.193 228 I CA -1.281 59.922 61.300 -0.161 0.000 0.968 228 I CB 2.206 40.092 38.000 -0.191 0.000 1.262 228 I HN -0.259 nan 8.210 nan 0.000 0.456 229 E N 1.291 121.391 120.200 -0.168 0.000 2.283 229 E HA 0.394 4.745 4.350 0.001 0.000 0.267 229 E C -1.403 175.059 176.600 -0.230 0.000 1.045 229 E CA -0.742 55.561 56.400 -0.162 0.000 0.884 229 E CB 1.211 30.890 29.700 -0.035 0.000 1.106 229 E HN 0.334 nan 8.360 nan 0.000 0.408 230 F N 0.881 120.779 119.950 -0.087 0.000 2.608 230 F HA 0.135 4.663 4.527 0.001 0.000 0.380 230 F C 1.689 177.456 175.800 -0.054 0.000 1.083 230 F CA 1.693 59.645 58.000 -0.080 0.000 1.266 230 F CB 0.321 39.281 39.000 -0.067 0.000 1.076 230 F HN 0.760 nan 8.300 nan 0.000 0.574 231 G N 1.946 110.815 108.800 0.115 0.000 2.194 231 G HA2 -0.241 3.720 3.960 0.001 0.000 0.236 231 G HA3 -0.241 3.720 3.960 0.001 0.000 0.236 231 G C 0.030 174.941 174.900 0.018 0.000 0.987 231 G CA -0.448 44.688 45.100 0.061 0.000 0.635 231 G HN 0.574 nan 8.290 nan 0.000 0.520 232 Q N 1.424 121.216 119.800 -0.014 0.000 2.271 232 Q HA 0.473 4.813 4.340 0.001 0.000 0.258 232 Q C -2.354 173.632 176.000 -0.022 0.000 0.936 232 Q CA -1.827 53.965 55.803 -0.018 0.000 0.909 232 Q CB 2.352 31.072 28.738 -0.031 0.000 1.253 232 Q HN 0.296 nan 8.270 nan 0.000 0.440 233 P HA 0.130 nan 4.420 nan 0.000 0.282 233 P C -0.878 176.458 177.300 0.061 0.000 1.249 233 P CA -0.325 62.799 63.100 0.039 0.000 0.806 233 P CB 1.087 32.830 31.700 0.071 0.000 0.984 234 V N -1.127 118.824 119.914 0.061 0.000 2.864 234 V HA 0.592 4.713 4.120 0.001 0.000 0.314 234 V C -0.316 175.845 176.094 0.111 0.000 1.073 234 V CA -1.139 61.220 62.300 0.099 0.000 0.956 234 V CB 1.904 33.738 31.823 0.018 0.000 1.023 234 V HN 0.567 nan 8.190 nan 0.000 0.435 235 E N 2.419 122.680 120.200 0.102 0.000 2.134 235 E HA 0.631 4.981 4.350 0.001 0.000 0.278 235 E C -1.317 175.231 176.600 -0.085 0.000 0.959 235 E CA -0.709 55.620 56.400 -0.118 0.000 0.783 235 E CB 1.457 31.144 29.700 -0.021 0.000 1.095 235 E HN 0.776 nan 8.360 nan 0.000 0.399 236 I N 5.661 126.100 120.570 -0.219 0.000 2.382 236 I HA 0.212 4.382 4.170 0.001 0.000 0.285 236 I C -0.888 175.109 176.117 -0.201 0.000 1.007 236 I CA -0.981 60.241 61.300 -0.130 0.000 1.142 236 I CB 1.312 39.211 38.000 -0.168 0.000 1.289 236 I HN 0.441 nan 8.210 nan 0.000 0.453 237 L N 7.396 128.549 121.223 -0.117 0.000 2.265 237 L HA 0.466 4.807 4.340 0.001 0.000 0.289 237 L C -0.398 176.416 176.870 -0.094 0.000 1.033 237 L CA 0.328 55.097 54.840 -0.119 0.000 0.814 237 L CB 1.137 43.147 42.059 -0.082 0.000 1.203 237 L HN 0.648 nan 8.230 nan 0.000 0.423 238 Q N 3.386 123.111 119.800 -0.126 0.000 2.351 238 Q HA 0.598 4.939 4.340 0.001 0.000 0.273 238 Q C 0.641 176.577 176.000 -0.106 0.000 1.077 238 Q CA -0.061 55.668 55.803 -0.124 0.000 0.843 238 Q CB 1.739 30.371 28.738 -0.176 0.000 1.367 238 Q HN 0.970 nan 8.270 nan 0.000 0.449 239 G N 0.789 109.526 108.800 -0.105 0.000 2.143 239 G HA2 -0.248 3.712 3.960 0.001 0.000 0.249 239 G HA3 -0.248 3.712 3.960 0.001 0.000 0.249 239 G C 0.480 175.345 174.900 -0.058 0.000 0.981 239 G CA 0.405 45.451 45.100 -0.089 0.000 0.665 239 G HN 0.476 nan 8.290 nan 0.000 0.528 240 V N 0.128 120.012 119.914 -0.050 0.000 2.358 240 V HA -0.116 4.004 4.120 0.001 0.000 0.246 240 V C 2.612 178.693 176.094 -0.022 0.000 1.047 240 V CA 2.854 65.135 62.300 -0.032 0.000 1.035 240 V CB -0.380 31.426 31.823 -0.028 0.000 0.658 240 V HN 0.511 nan 8.190 nan 0.000 0.452 241 E N 0.595 120.782 120.200 -0.022 0.000 2.153 241 E HA -0.155 4.196 4.350 0.001 0.000 0.194 241 E C 1.849 178.448 176.600 -0.001 0.000 0.988 241 E CA 1.540 57.935 56.400 -0.009 0.000 0.811 241 E CB -0.351 29.346 29.700 -0.006 0.000 0.746 241 E HN 0.859 nan 8.360 nan 0.000 0.466 242 I N -3.863 116.701 120.570 -0.010 0.000 3.812 242 I HA 0.355 4.526 4.170 0.001 0.000 0.320 242 I C 1.070 177.179 176.117 -0.014 0.000 1.276 242 I CA 0.419 61.715 61.300 -0.006 0.000 1.164 242 I CB -0.074 37.920 38.000 -0.010 0.000 1.009 242 I HN 0.108 nan 8.210 nan 0.000 0.431 243 G N 2.436 111.227 108.800 -0.015 0.000 2.176 243 G HA2 -0.249 3.712 3.960 0.001 0.000 0.252 243 G HA3 -0.249 3.712 3.960 0.001 0.000 0.252 243 G C 0.167 175.054 174.900 -0.023 0.000 1.024 243 G CA -0.180 44.911 45.100 -0.015 0.000 0.755 243 G HN 0.462 nan 8.290 nan 0.000 0.507 244 R N 0.109 120.590 120.500 -0.033 0.000 2.738 244 R HA 0.252 4.593 4.340 0.001 0.000 0.280 244 R C -2.727 173.550 176.300 -0.039 0.000 1.456 244 R CA -1.583 54.494 56.100 -0.040 0.000 1.612 244 R CB 1.194 31.460 30.300 -0.057 0.000 1.286 244 R HN 0.314 nan 8.270 nan 0.000 0.660 245 P HA 0.030 nan 4.420 nan 0.000 0.265 245 P C -0.516 176.771 177.300 -0.020 0.000 1.193 245 P CA 0.338 63.421 63.100 -0.029 0.000 0.765 245 P CB 0.889 32.579 31.700 -0.016 0.000 0.823 246 S N 2.557 118.232 115.700 -0.042 0.000 2.614 246 S HA 0.524 4.995 4.470 0.001 0.000 0.288 246 S C -0.065 174.484 174.600 -0.085 0.000 1.137 246 S CA -0.587 57.598 58.200 -0.024 0.000 0.992 246 S CB 0.938 64.106 63.200 -0.054 0.000 1.026 246 S HN 0.285 nan 8.310 nan 0.000 0.486 250 A N 2.738 125.629 122.820 0.118 0.000 2.539 250 A HA 0.918 5.239 4.320 0.001 0.000 0.296 250 A C -1.649 175.935 177.584 -0.001 0.000 1.073 250 A CA -0.916 51.137 52.037 0.028 0.000 0.700 250 A CB 2.617 21.571 19.000 -0.077 0.000 1.296 250 A HN 0.752 nan 8.150 nan 0.000 0.405 251 K N 0.559 120.950 120.400 -0.014 0.000 2.543 251 K HA 0.698 5.019 4.320 0.001 0.000 0.255 251 K C -1.422 175.167 176.600 -0.017 0.000 0.934 251 K CA -0.279 55.995 56.287 -0.022 0.000 0.810 251 K CB 2.094 34.600 32.500 0.010 0.000 1.315 251 K HN 1.368 nan 8.250 nan 0.000 0.433 252 A N 3.697 126.510 122.820 -0.011 0.000 2.319 252 A HA 0.466 4.786 4.320 0.001 0.000 0.310 252 A C -1.115 176.568 177.584 0.165 0.000 1.152 252 A CA -0.662 51.415 52.037 0.067 0.000 0.783 252 A CB 0.878 19.922 19.000 0.074 0.000 1.184 252 A HN 0.786 nan 8.150 nan 0.000 0.474 253 E N 1.080 121.348 120.200 0.113 0.000 2.214 253 E HA 0.638 4.988 4.350 0.001 0.000 0.274 253 E C 0.712 177.327 176.600 0.025 0.000 0.977 253 E CA 0.293 56.745 56.400 0.087 0.000 0.827 253 E CB 1.744 31.468 29.700 0.040 0.000 1.130 253 E HN 1.313 nan 8.360 nan 0.000 0.394 254 G N 2.009 110.787 108.800 -0.036 0.000 2.594 254 G HA2 -0.182 3.779 3.960 0.001 0.000 0.217 254 G HA3 -0.182 3.779 3.960 0.001 0.000 0.217 254 G C -0.835 173.799 174.900 -0.443 0.000 1.163 254 G CA -0.168 44.833 45.100 -0.165 0.000 1.074 254 G HN 0.678 nan 8.290 nan 0.000 0.589 255 R N -1.047 119.070 120.500 -0.637 0.000 2.781 255 R HA 0.818 5.159 4.340 0.001 0.000 0.269 255 R C 1.260 177.079 176.300 -0.801 0.000 1.025 255 R CA 0.237 55.700 56.100 -1.061 0.000 0.914 255 R CB 1.091 31.112 30.300 -0.465 0.000 1.236 255 R HN 1.669 nan 8.270 nan 0.000 0.465 256 A N 0.851 123.306 122.820 -0.608 0.000 1.908 256 A HA -0.193 4.128 4.320 0.001 0.000 0.218 256 A C 1.451 179.128 177.584 0.154 0.000 1.181 256 A CA 1.959 53.994 52.037 -0.003 0.000 0.627 256 A CB -0.674 18.463 19.000 0.227 0.000 0.818 256 A HN 0.823 nan 8.150 nan 0.000 0.445 257 E N -1.162 119.045 120.200 0.013 0.000 2.358 257 E HA 0.015 4.366 4.350 0.001 0.000 0.195 257 E C 0.956 177.539 176.600 -0.027 0.000 1.010 257 E CA 0.650 57.054 56.400 0.007 0.000 0.856 257 E CB 0.210 29.901 29.700 -0.015 0.000 0.795 257 E HN 0.672 nan 8.360 nan 0.000 0.504 258 Q N 0.823 120.586 119.800 -0.062 0.000 3.550 258 Q HA 0.211 4.551 4.340 0.001 0.000 0.206 258 Q C -1.384 174.566 176.000 -0.082 0.000 0.891 258 Q CA -0.123 55.645 55.803 -0.060 0.000 0.737 258 Q CB 0.377 29.077 28.738 -0.064 0.000 1.417 258 Q HN 0.150 nan 8.270 nan 0.000 0.460 259 L N 1.964 123.170 121.223 -0.027 0.000 2.367 259 L HA 0.277 4.618 4.340 0.001 0.000 0.275 259 L C 1.518 178.386 176.870 -0.005 0.000 1.129 259 L CA 0.269 55.100 54.840 -0.015 0.000 0.839 259 L CB 1.145 43.254 42.059 0.084 0.000 1.133 259 L HN 0.619 nan 8.230 nan 0.000 0.453 260 T N -0.450 114.097 114.554 -0.011 0.000 3.000 260 T HA 0.185 4.535 4.350 0.001 0.000 0.248 260 T C 0.669 175.373 174.700 0.007 0.000 1.034 260 T CA -0.187 61.910 62.100 -0.004 0.000 1.060 260 T CB 0.375 69.236 68.868 -0.011 0.000 0.983 260 T HN 0.520 nan 8.240 nan 0.000 0.482 261 R N -0.048 120.461 120.500 0.016 0.000 2.604 261 R HA 0.584 4.925 4.340 0.001 0.000 0.261 261 R C -2.512 173.801 176.300 0.023 0.000 1.080 261 R CA -0.539 55.569 56.100 0.014 0.000 0.917 261 R CB 2.353 32.659 30.300 0.010 0.000 1.252 261 R HN 0.080 nan 8.270 nan 0.000 0.456 262 V N 3.265 123.186 119.914 0.012 0.000 2.380 262 V HA 0.342 4.463 4.120 0.001 0.000 0.286 262 V C -0.541 175.554 176.094 0.002 0.000 1.015 262 V CA -0.614 61.693 62.300 0.012 0.000 0.834 262 V CB 1.428 33.262 31.823 0.018 0.000 1.009 262 V HN 0.715 nan 8.190 nan 0.000 0.428 263 E N 3.928 124.132 120.200 0.006 0.000 2.179 263 E HA 0.735 5.085 4.350 0.001 0.000 0.275 263 E C -1.705 174.919 176.600 0.040 0.000 0.945 263 E CA -0.458 55.947 56.400 0.009 0.000 0.792 263 E CB 2.213 31.919 29.700 0.010 0.000 1.125 263 E HN 0.445 nan 8.360 nan 0.000 0.397 264 V N 3.172 123.127 119.914 0.067 0.000 2.709 264 V HA 0.455 4.576 4.120 0.001 0.000 0.308 264 V C -0.502 175.711 176.094 0.197 0.000 1.062 264 V CA -0.585 61.802 62.300 0.146 0.000 0.901 264 V CB 1.810 33.739 31.823 0.176 0.000 1.003 264 V HN 0.801 nan 8.190 nan 0.000 0.425 265 S N 2.490 118.373 115.700 0.305 0.000 2.627 265 S HA 1.027 5.497 4.470 0.001 0.000 0.283 265 S C -0.436 174.473 174.600 0.514 0.000 1.127 265 S CA -0.101 58.283 58.200 0.306 0.000 0.863 265 S CB 2.429 65.735 63.200 0.177 0.000 1.121 265 S HN 1.665 nan 8.310 nan 0.000 0.479 266 G N 0.890 109.884 108.800 0.322 0.000 2.506 266 G HA2 0.433 4.393 3.960 0.001 0.000 0.292 266 G HA3 0.433 4.393 3.960 0.001 0.000 0.292 266 G C -1.908 173.067 174.900 0.125 0.000 1.425 266 G CA -0.961 44.364 45.100 0.375 0.000 0.788 266 G HN 0.672 nan 8.290 nan 0.000 0.490 267 N N -0.690 118.106 118.700 0.159 0.000 2.424 267 N HA 0.639 5.380 4.740 0.001 0.000 0.257 267 N C 0.263 175.770 175.510 -0.005 0.000 1.250 267 N CA 0.562 53.656 53.050 0.073 0.000 0.946 267 N CB 1.665 40.218 38.487 0.110 0.000 1.175 267 N HN 0.971 nan 8.380 nan 0.000 0.477 268 G N -1.269 107.524 108.800 -0.012 0.000 2.696 268 G HA2 0.544 4.505 3.960 0.001 0.000 0.295 268 G HA3 0.544 4.505 3.960 0.001 0.000 0.295 268 G C -1.594 173.310 174.900 0.006 0.000 1.398 268 G CA -0.379 44.707 45.100 -0.023 0.000 0.920 268 G HN 0.403 nan 8.290 nan 0.000 0.492 269 V N 0.075 120.004 119.914 0.024 0.000 2.925 269 V HA 0.741 4.862 4.120 0.001 0.000 0.311 269 V C -0.178 175.949 176.094 0.056 0.000 1.104 269 V CA -0.536 61.787 62.300 0.039 0.000 0.954 269 V CB 2.409 34.264 31.823 0.053 0.000 1.022 269 V HN 0.856 nan 8.190 nan 0.000 0.427 270 T N 6.115 120.696 114.554 0.045 0.000 2.794 270 T HA 0.221 4.572 4.350 0.001 0.000 0.296 270 T C 0.299 175.051 174.700 0.087 0.000 0.949 270 T CA 0.414 62.544 62.100 0.051 0.000 1.101 270 T CB 0.701 69.574 68.868 0.009 0.000 0.905 270 T HN 0.641 nan 8.240 nan 0.000 0.516 271 F N 2.811 122.758 119.950 -0.005 0.000 2.374 271 F HA 0.479 5.008 4.527 0.002 0.000 0.291 271 F C 1.062 176.860 175.800 -0.003 0.000 1.084 271 F CA 0.519 58.520 58.000 0.001 0.000 1.413 271 F CB 0.122 39.128 39.000 0.011 0.000 1.099 271 F HN 0.662 nan 8.300 nan 0.000 0.534 272 G N 0.003 108.722 108.800 -0.134 0.000 2.623 272 G HA2 0.612 4.572 3.960 0.001 0.000 0.290 272 G HA3 0.612 4.572 3.960 0.001 0.000 0.290 272 G C -1.706 173.112 174.900 -0.136 0.000 1.437 272 G CA -1.109 43.862 45.100 -0.216 0.000 0.798 272 G HN 0.111 nan 8.290 nan 0.000 0.488 273 R N -0.941 119.424 120.500 -0.224 0.000 2.651 273 R HA 0.762 5.103 4.340 0.001 0.000 0.278 273 R C -0.291 175.713 176.300 -0.494 0.000 1.010 273 R CA -0.583 55.314 56.100 -0.338 0.000 0.896 273 R CB 2.553 32.733 30.300 -0.199 0.000 1.211 273 R HN 1.119 nan 8.270 nan 0.000 0.456 274 G N 0.133 108.397 108.800 -0.893 0.000 2.619 274 G HA2 0.547 4.507 3.960 0.001 0.000 0.305 274 G HA3 0.547 4.507 3.960 0.001 0.000 0.305 274 G C -1.437 173.166 174.900 -0.495 0.000 1.330 274 G CA -0.373 44.314 45.100 -0.688 0.000 0.789 274 G HN 0.345 nan 8.290 nan 0.000 0.487 275 T N 0.492 115.037 114.554 -0.015 0.000 2.912 275 T HA 0.594 4.945 4.350 0.001 0.000 0.299 275 T C -0.067 174.846 174.700 0.355 0.000 1.052 275 T CA -0.277 61.940 62.100 0.194 0.000 0.996 275 T CB 1.362 70.289 68.868 0.098 0.000 1.070 275 T HN 0.822 nan 8.240 nan 0.000 0.465 276 I N 0.275 121.094 120.570 0.415 0.000 2.822 276 I HA 0.660 4.831 4.170 0.001 0.000 0.312 276 I C 1.166 177.420 176.117 0.228 0.000 1.011 276 I CA -1.088 60.402 61.300 0.316 0.000 1.105 276 I CB 1.495 39.693 38.000 0.329 0.000 1.291 276 I HN 0.450 nan 8.210 nan 0.000 0.474 277 V N 1.196 121.208 119.914 0.162 0.000 3.633 277 V HA 0.274 4.395 4.120 0.001 0.000 0.283 277 V C 0.159 176.321 176.094 0.113 0.000 1.305 277 V CA 0.317 62.687 62.300 0.116 0.000 1.153 277 V CB -1.426 30.446 31.823 0.082 0.000 0.950 277 V HN 0.700 nan 8.190 nan 0.000 0.432 278 L N 0.000 121.319 121.223 0.159 0.000 2.949 278 L HA 0.000 4.341 4.340 0.001 0.000 0.249 278 L CA 0.000 54.940 54.840 0.167 0.000 0.813 278 L CB 0.000 42.110 42.059 0.085 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502