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 1kr2_1_B DATA FIRST_RESID 5 DATA SEQUENCE EKTEVVLLAC GSFNPITNMH LRLFELAKDY MNGTGRYTVV KGIISPVGDA DATA SEQUENCE YKKKGLIPAY HRVIMAELAT KNSKWVEVDT WESLQKEWKE TLKVLRHHQE DATA SEQUENCE KLEAXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXAVPKVKLL DATA SEQUENCE CGADLLESFA VPNLWKSEDI TQIVANYGLI CVTRAGNDAQ KFIYESDVLW DATA SEQUENCE KHRSNIHVVN EWIANDISST KIRRALRRGQ SIRYLVPDLV QEYIEKHNLY DATA SEQUENCE SSESEDRNAG VILAPLQRNT A 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.562 176.600 -0.063 0.000 1.382 5 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 5 E CB 0.000 29.672 29.700 -0.046 0.000 0.812 6 K N 1.991 122.353 120.400 -0.064 0.000 2.382 6 K HA 0.262 4.499 4.320 -0.138 0.000 0.275 6 K C -0.719 175.850 176.600 -0.052 0.000 1.009 6 K CA 0.552 56.788 56.287 -0.085 0.000 0.970 6 K CB 0.923 33.386 32.500 -0.060 0.000 0.934 6 K HN 0.098 nan 8.250 nan 0.000 0.479 7 T N 3.526 118.037 114.554 -0.070 0.000 2.761 7 T HA 0.054 4.322 4.350 -0.138 0.000 0.296 7 T C -0.070 174.704 174.700 0.123 0.000 0.934 7 T CA -0.361 61.757 62.100 0.030 0.000 1.091 7 T CB 0.318 69.225 68.868 0.065 0.000 0.896 7 T HN 0.398 nan 8.240 nan 0.000 0.515 8 E N 1.861 122.116 120.200 0.092 0.000 2.383 8 E HA 0.404 4.671 4.350 -0.138 0.000 0.264 8 E C -0.616 176.058 176.600 0.124 0.000 1.050 8 E CA -0.453 56.005 56.400 0.097 0.000 0.896 8 E CB 0.984 30.723 29.700 0.065 0.000 0.982 8 E HN 0.245 nan 8.360 nan 0.000 0.424 9 V N 2.774 122.757 119.914 0.116 0.000 2.760 9 V HA 0.241 4.279 4.120 -0.138 0.000 0.309 9 V C -0.606 175.560 176.094 0.120 0.000 1.077 9 V CA -0.854 61.510 62.300 0.107 0.000 0.910 9 V CB 2.213 34.071 31.823 0.059 0.000 1.008 9 V HN 0.373 nan 8.190 nan 0.000 0.424 10 V N 5.603 125.593 119.914 0.127 0.000 2.384 10 V HA 0.459 4.497 4.120 -0.138 0.000 0.287 10 V C -0.184 176.003 176.094 0.155 0.000 1.020 10 V CA -0.504 61.889 62.300 0.154 0.000 0.850 10 V CB 1.620 33.520 31.823 0.128 0.000 0.987 10 V HN 0.625 nan 8.190 nan 0.000 0.436 11 L N 5.911 127.268 121.223 0.222 0.000 2.281 11 L HA 0.497 4.754 4.340 -0.138 0.000 0.285 11 L C -0.467 176.528 176.870 0.209 0.000 1.074 11 L CA -0.319 54.643 54.840 0.202 0.000 0.817 11 L CB 1.223 43.455 42.059 0.289 0.000 1.168 11 L HN 0.485 nan 8.230 nan 0.000 0.434 12 L N 4.303 125.586 121.223 0.101 0.000 2.333 12 L HA 0.795 5.053 4.340 -0.138 0.000 0.280 12 L C -0.445 176.469 176.870 0.073 0.000 1.004 12 L CA -0.103 54.779 54.840 0.070 0.000 0.820 12 L CB 1.638 43.676 42.059 -0.035 0.000 1.247 12 L HN 0.606 nan 8.230 nan 0.000 0.416 13 A N 4.783 127.705 122.820 0.170 0.000 2.311 13 A HA 0.684 4.922 4.320 -0.138 0.000 0.306 13 A C -0.590 177.164 177.584 0.284 0.000 1.189 13 A CA -0.509 51.642 52.037 0.190 0.000 0.791 13 A CB 0.530 19.675 19.000 0.241 0.000 1.172 13 A HN 0.799 nan 8.150 nan 0.000 0.481 14 C N 1.317 120.740 119.300 0.206 0.000 2.351 14 C HA 1.009 5.387 4.460 -0.138 0.000 0.359 14 C C 1.028 176.115 174.990 0.162 0.000 1.193 14 C CA 0.595 59.744 59.018 0.218 0.000 2.270 14 C CB 0.852 28.668 27.740 0.126 0.000 2.369 14 C HN 1.415 nan 8.230 nan 0.000 0.553 15 G N 0.548 109.413 108.800 0.108 0.000 2.313 15 G HA2 0.337 4.214 3.960 -0.138 0.000 0.296 15 G HA3 0.337 4.214 3.960 -0.138 0.000 0.296 15 G C 0.104 174.884 174.900 -0.199 0.000 1.356 15 G CA 0.057 44.988 45.100 -0.281 0.000 0.833 15 G HN 0.509 nan 8.290 nan 0.000 0.552 16 S N -0.922 114.619 115.700 -0.265 0.000 2.414 16 S HA 0.169 4.556 4.470 -0.138 0.000 0.227 16 S C 0.783 175.408 174.600 0.043 0.000 1.022 16 S CA 0.837 59.013 58.200 -0.040 0.000 0.958 16 S CB -0.422 62.793 63.200 0.025 0.000 0.797 16 S HN 1.016 nan 8.310 nan 0.000 0.493 17 F N 1.730 121.625 119.950 -0.091 0.000 2.667 17 F HA -0.181 4.265 4.527 -0.136 0.000 0.250 17 F C 0.334 176.114 175.800 -0.033 0.000 1.029 17 F CA 0.005 57.895 58.000 -0.182 0.000 0.944 17 F CB -1.832 37.038 39.000 -0.217 0.000 0.994 17 F HN 0.155 nan 8.300 nan 0.000 0.842 18 N N 1.870 120.620 118.700 0.084 0.000 2.886 18 N HA 0.352 5.009 4.740 -0.138 0.000 0.285 18 N C -2.722 172.796 175.510 0.012 0.000 1.706 18 N CA -1.851 51.288 53.050 0.148 0.000 0.904 18 N CB 1.177 39.747 38.487 0.139 0.000 1.224 18 N HN 0.107 nan 8.380 nan 0.000 0.488 19 P HA 0.329 nan 4.420 nan 0.000 0.288 19 P C -0.068 177.333 177.300 0.168 0.000 1.297 19 P CA -0.762 62.425 63.100 0.146 0.000 0.864 19 P CB 1.921 33.727 31.700 0.178 0.000 1.237 20 I N 0.648 121.329 120.570 0.185 0.000 2.836 20 I HA 0.186 4.273 4.170 -0.138 0.000 0.285 20 I C 0.250 176.564 176.117 0.327 0.000 1.174 20 I CA 0.777 62.227 61.300 0.251 0.000 1.405 20 I CB 0.702 38.785 38.000 0.139 0.000 1.385 20 I HN 0.551 nan 8.210 nan 0.000 0.594 21 T N 1.994 116.868 114.554 0.535 0.000 2.838 21 T HA 0.336 4.603 4.350 -0.138 0.000 0.292 21 T C 0.662 175.471 174.700 0.181 0.000 1.113 21 T CA -0.844 61.392 62.100 0.227 0.000 1.008 21 T CB 1.138 70.058 68.868 0.087 0.000 1.259 21 T HN 0.580 nan 8.240 nan 0.000 0.520 22 N N 0.131 118.888 118.700 0.095 0.000 2.272 22 N HA -0.091 4.566 4.740 -0.138 0.000 0.185 22 N C 1.655 177.205 175.510 0.067 0.000 1.014 22 N CA 0.969 54.071 53.050 0.085 0.000 0.870 22 N CB -0.520 38.010 38.487 0.072 0.000 0.975 22 N HN 0.571 nan 8.380 nan 0.000 0.433 23 M N 0.430 120.023 119.600 -0.011 0.000 2.132 23 M HA -0.132 4.265 4.480 -0.138 0.000 0.263 23 M C 1.206 177.472 176.300 -0.057 0.000 1.065 23 M CA 1.662 56.911 55.300 -0.084 0.000 1.122 23 M CB -0.564 31.914 32.600 -0.203 0.000 1.365 23 M HN 0.201 nan 8.290 nan 0.000 0.411 24 H N 0.045 119.194 119.070 0.131 0.000 2.389 24 H HA -0.042 4.434 4.556 -0.134 0.000 0.299 24 H C 2.103 177.614 175.328 0.304 0.000 1.081 24 H CA 1.748 57.929 56.048 0.223 0.000 1.345 24 H CB -0.222 29.759 29.762 0.365 0.000 1.393 24 H HN 0.344 nan 8.280 nan 0.000 0.520 25 L N -0.049 121.374 121.223 0.334 0.000 2.056 25 L HA -0.127 4.131 4.340 -0.138 0.000 0.207 25 L C 2.584 179.614 176.870 0.268 0.000 1.078 25 L CA 0.912 55.904 54.840 0.254 0.000 0.749 25 L CB -0.230 41.900 42.059 0.118 0.000 0.901 25 L HN 0.121 nan 8.230 nan 0.000 0.433 26 R N 0.580 121.192 120.500 0.186 0.000 2.105 26 R HA -0.165 4.092 4.340 -0.138 0.000 0.239 26 R C 2.036 178.428 176.300 0.153 0.000 1.135 26 R CA 1.495 57.685 56.100 0.150 0.000 0.967 26 R CB -0.723 29.627 30.300 0.084 0.000 0.861 26 R HN 0.112 nan 8.270 nan 0.000 0.442 27 L N -0.488 120.811 121.223 0.127 0.000 2.042 27 L HA -0.099 4.159 4.340 -0.138 0.000 0.210 27 L C 2.002 178.892 176.870 0.033 0.000 1.076 27 L CA 1.671 56.526 54.840 0.026 0.000 0.749 27 L CB -0.816 41.204 42.059 -0.065 0.000 0.893 27 L HN 0.144 nan 8.230 nan 0.000 0.432 28 F N -0.241 119.793 119.950 0.140 0.000 2.113 28 F HA -0.173 4.272 4.527 -0.136 0.000 0.297 28 F C 2.501 178.565 175.800 0.439 0.000 1.103 28 F CA 1.172 59.312 58.000 0.233 0.000 1.248 28 F CB -0.337 38.655 39.000 -0.014 0.000 0.999 28 F HN 0.094 nan 8.300 nan 0.000 0.475 29 E N 0.392 120.919 120.200 0.545 0.000 2.058 29 E HA -0.215 4.052 4.350 -0.138 0.000 0.194 29 E C 2.475 179.227 176.600 0.253 0.000 0.997 29 E CA 1.058 57.715 56.400 0.428 0.000 0.801 29 E CB -0.879 29.001 29.700 0.299 0.000 0.746 29 E HN 0.412 nan 8.360 nan 0.000 0.450 30 L N 0.375 121.713 121.223 0.192 0.000 1.994 30 L HA -0.168 4.090 4.340 -0.138 0.000 0.208 30 L C 2.480 179.428 176.870 0.130 0.000 1.071 30 L CA 1.280 56.196 54.840 0.126 0.000 0.745 30 L CB -0.401 41.696 42.059 0.064 0.000 0.892 30 L HN 0.083 nan 8.230 nan 0.000 0.431 31 A N -0.247 122.642 122.820 0.115 0.000 1.933 31 A HA -0.280 3.958 4.320 -0.138 0.000 0.218 31 A C 2.326 179.997 177.584 0.145 0.000 1.175 31 A CA 2.094 54.194 52.037 0.104 0.000 0.628 31 A CB -0.458 18.561 19.000 0.032 0.000 0.814 31 A HN 0.398 nan 8.150 nan 0.000 0.444 32 K N -0.518 119.975 120.400 0.154 0.000 2.025 32 K HA -0.182 4.055 4.320 -0.138 0.000 0.207 32 K C 1.332 177.918 176.600 -0.023 0.000 1.049 32 K CA 1.612 57.899 56.287 -0.001 0.000 0.933 32 K CB -0.222 32.127 32.500 -0.252 0.000 0.714 32 K HN 0.308 nan 8.250 nan 0.000 0.438 33 D N -0.195 120.223 120.400 0.030 0.000 2.123 33 D HA -0.196 4.362 4.640 -0.138 0.000 0.196 33 D C 1.689 178.014 176.300 0.043 0.000 0.992 33 D CA 1.100 55.116 54.000 0.027 0.000 0.833 33 D CB -0.293 40.547 40.800 0.068 0.000 0.954 33 D HN 0.328 nan 8.370 nan 0.000 0.455 34 Y N 0.781 121.077 120.300 -0.007 0.000 2.163 34 Y HA -0.183 4.285 4.550 -0.138 0.000 0.288 34 Y C 2.198 178.076 175.900 -0.037 0.000 1.136 34 Y CA 1.423 59.517 58.100 -0.009 0.000 1.147 34 Y CB -0.138 38.315 38.460 -0.012 0.000 0.987 34 Y HN -0.179 nan 8.280 nan 0.000 0.509 35 M N 0.503 120.047 119.600 -0.094 0.000 2.086 35 M HA -0.214 4.183 4.480 -0.138 0.000 0.261 35 M C 1.688 177.922 176.300 -0.111 0.000 1.067 35 M CA 1.422 56.600 55.300 -0.203 0.000 1.116 35 M CB -1.336 31.172 32.600 -0.154 0.000 1.348 35 M HN 0.358 nan 8.290 nan 0.000 0.407 36 N N 0.501 119.149 118.700 -0.087 0.000 2.244 36 N HA -0.059 4.598 4.740 -0.138 0.000 0.183 36 N C 1.825 177.281 175.510 -0.091 0.000 1.016 36 N CA 1.450 54.460 53.050 -0.068 0.000 0.866 36 N CB -0.685 37.751 38.487 -0.084 0.000 0.980 36 N HN 0.470 nan 8.380 nan 0.000 0.430 37 G N 0.376 109.097 108.800 -0.131 0.000 2.448 37 G HA2 -0.234 3.644 3.960 -0.138 0.000 0.219 37 G HA3 -0.234 3.644 3.960 -0.138 0.000 0.219 37 G C 1.568 176.372 174.900 -0.160 0.000 1.127 37 G CA 1.597 46.619 45.100 -0.131 0.000 0.766 37 G HN 0.487 nan 8.290 nan 0.000 0.552 38 T N -2.297 112.120 114.554 -0.228 0.000 2.962 38 T HA 0.257 4.524 4.350 -0.138 0.000 0.270 38 T C 2.174 176.810 174.700 -0.107 0.000 1.088 38 T CA 1.107 63.101 62.100 -0.176 0.000 1.127 38 T CB -0.256 68.528 68.868 -0.139 0.000 0.883 38 T HN 1.335 nan 8.240 nan 0.000 0.493 39 G N 1.803 110.547 108.800 -0.093 0.000 2.205 39 G HA2 -0.318 3.559 3.960 -0.138 0.000 0.261 39 G HA3 -0.318 3.559 3.960 -0.138 0.000 0.261 39 G C 1.051 175.880 174.900 -0.120 0.000 0.980 39 G CA 0.329 45.378 45.100 -0.086 0.000 0.632 39 G HN 0.586 nan 8.290 nan 0.000 0.533 40 R N -1.020 119.371 120.500 -0.181 0.000 2.362 40 R HA 0.399 4.656 4.340 -0.138 0.000 0.227 40 R C -0.010 175.960 176.300 -0.550 0.000 0.905 40 R CA 0.331 56.205 56.100 -0.376 0.000 1.067 40 R CB 0.439 30.421 30.300 -0.530 0.000 1.078 40 R HN 0.483 nan 8.270 nan 0.000 0.516 41 Y N -1.160 119.089 120.300 -0.085 0.000 2.609 41 Y HA 0.366 4.834 4.550 -0.137 0.000 0.342 41 Y C -0.087 175.771 175.900 -0.069 0.000 1.058 41 Y CA -1.011 57.047 58.100 -0.069 0.000 1.055 41 Y CB 2.438 40.847 38.460 -0.085 0.000 1.292 41 Y HN -0.326 nan 8.280 nan 0.000 0.476 42 T N 1.623 116.258 114.554 0.134 0.000 2.965 42 T HA 0.339 4.606 4.350 -0.138 0.000 0.306 42 T C -1.235 173.490 174.700 0.041 0.000 0.991 42 T CA -0.606 61.520 62.100 0.043 0.000 1.001 42 T CB 0.912 69.790 68.868 0.017 0.000 0.984 42 T HN 0.320 nan 8.240 nan 0.000 0.446 43 V N 4.999 124.905 119.914 -0.014 0.000 2.387 43 V HA 0.089 4.126 4.120 -0.138 0.000 0.260 43 V C 1.591 177.684 176.094 -0.002 0.000 1.054 43 V CA 0.035 62.332 62.300 -0.006 0.000 0.967 43 V CB 0.655 32.428 31.823 -0.083 0.000 1.036 43 V HN 0.872 nan 8.190 nan 0.000 0.481 44 V N 2.145 122.108 119.914 0.082 0.000 3.354 44 V HA 0.372 4.409 4.120 -0.138 0.000 0.258 44 V C 0.575 176.790 176.094 0.201 0.000 1.159 44 V CA 0.781 63.140 62.300 0.099 0.000 1.125 44 V CB -0.379 31.494 31.823 0.083 0.000 0.774 44 V HN 0.774 nan 8.190 nan 0.000 0.464 45 K N -0.640 119.946 120.400 0.310 0.000 2.610 45 K HA 0.556 4.793 4.320 -0.138 0.000 0.278 45 K C -0.895 175.965 176.600 0.433 0.000 0.964 45 K CA -0.051 56.472 56.287 0.393 0.000 0.859 45 K CB 1.787 34.404 32.500 0.194 0.000 1.434 45 K HN 0.301 nan 8.250 nan 0.000 0.410 46 G N 2.746 111.674 108.800 0.212 0.000 2.495 46 G HA2 0.701 4.578 3.960 -0.138 0.000 0.318 46 G HA3 0.701 4.578 3.960 -0.138 0.000 0.318 46 G C -1.108 173.675 174.900 -0.194 0.000 1.257 46 G CA -0.710 44.407 45.100 0.027 0.000 0.962 46 G HN 0.430 nan 8.290 nan 0.000 0.483 47 I N 1.959 122.523 120.570 -0.011 0.000 2.447 47 I HA 0.351 4.438 4.170 -0.138 0.000 0.287 47 I C -0.507 175.579 176.117 -0.052 0.000 1.023 47 I CA -0.595 60.635 61.300 -0.117 0.000 1.083 47 I CB 2.283 40.210 38.000 -0.122 0.000 1.245 47 I HN 0.205 nan 8.210 nan 0.000 0.434 48 I N 4.752 125.186 120.570 -0.227 0.000 2.321 48 I HA 0.215 4.303 4.170 -0.138 0.000 0.291 48 I C 0.180 176.146 176.117 -0.252 0.000 0.998 48 I CA -0.089 61.051 61.300 -0.266 0.000 1.227 48 I CB 1.662 39.316 38.000 -0.576 0.000 1.368 48 I HN 0.478 nan 8.210 nan 0.000 0.466 49 S N 8.542 124.175 115.700 -0.112 0.000 2.532 49 S HA 0.466 4.853 4.470 -0.138 0.000 0.256 49 S C -2.479 172.164 174.600 0.071 0.000 1.298 49 S CA -1.580 56.614 58.200 -0.009 0.000 1.166 49 S CB 0.471 63.714 63.200 0.072 0.000 1.022 49 S HN 0.229 nan 8.310 nan 0.000 0.480 50 P HA 0.050 nan 4.420 nan 0.000 0.269 50 P C -0.266 177.098 177.300 0.106 0.000 1.209 50 P CA -0.282 62.914 63.100 0.160 0.000 0.776 50 P CB 0.593 32.325 31.700 0.053 0.000 0.876 51 V N 3.289 123.268 119.914 0.108 0.000 2.686 51 V HA 0.388 4.425 4.120 -0.138 0.000 0.295 51 V C 0.918 177.048 176.094 0.059 0.000 1.055 51 V CA 0.299 62.617 62.300 0.031 0.000 1.050 51 V CB 0.576 32.342 31.823 -0.096 0.000 0.984 51 V HN 0.725 nan 8.190 nan 0.000 0.482 52 G N 3.475 112.304 108.800 0.048 0.000 2.569 52 G HA2 0.139 4.016 3.960 -0.138 0.000 0.249 52 G HA3 0.139 4.016 3.960 -0.138 0.000 0.249 52 G C 0.521 175.492 174.900 0.118 0.000 1.216 52 G CA -0.192 44.936 45.100 0.047 0.000 0.845 52 G HN 0.806 nan 8.290 nan 0.000 0.568 53 D N 0.978 121.428 120.400 0.083 0.000 2.311 53 D HA -0.142 4.415 4.640 -0.138 0.000 0.212 53 D C 2.466 178.830 176.300 0.108 0.000 0.972 53 D CA 1.257 55.311 54.000 0.090 0.000 0.887 53 D CB -0.058 40.774 40.800 0.054 0.000 0.915 53 D HN 0.416 nan 8.370 nan 0.000 0.497 54 A N 0.069 122.965 122.820 0.127 0.000 2.172 54 A HA -0.193 4.044 4.320 -0.138 0.000 0.216 54 A C 1.859 179.555 177.584 0.188 0.000 1.154 54 A CA 0.403 52.523 52.037 0.137 0.000 0.701 54 A CB -0.705 18.382 19.000 0.144 0.000 0.789 54 A HN 0.225 nan 8.150 nan 0.000 0.465 55 Y N 0.417 120.760 120.300 0.072 0.000 2.256 55 Y HA -0.174 4.292 4.550 -0.140 0.000 0.288 55 Y C 0.903 176.699 175.900 -0.173 0.000 1.155 55 Y CA 1.733 59.770 58.100 -0.105 0.000 1.203 55 Y CB 0.132 38.587 38.460 -0.010 0.000 0.980 55 Y HN 0.386 nan 8.280 nan 0.000 0.530 56 K N 0.395 120.756 120.400 -0.065 0.000 3.209 56 K HA -0.283 3.954 4.320 -0.138 0.000 0.289 56 K C 0.188 176.633 176.600 -0.258 0.000 1.191 56 K CA 1.149 57.345 56.287 -0.151 0.000 0.851 56 K CB -1.865 30.537 32.500 -0.162 0.000 1.242 56 K HN 0.553 nan 8.250 nan 0.000 0.480 57 K N 2.144 122.343 120.400 -0.334 0.000 2.355 57 K HA 0.064 4.301 4.320 -0.138 0.000 0.270 57 K C 0.302 176.823 176.600 -0.132 0.000 1.003 57 K CA -0.082 56.011 56.287 -0.323 0.000 0.957 57 K CB 0.548 32.896 32.500 -0.254 0.000 0.939 57 K HN 0.096 nan 8.250 nan 0.000 0.482 58 K N 2.022 122.352 120.400 -0.118 0.000 2.382 58 K HA 0.012 4.249 4.320 -0.138 0.000 0.275 58 K C 0.612 177.201 176.600 -0.018 0.000 1.009 58 K CA 1.162 57.412 56.287 -0.062 0.000 0.970 58 K CB 0.200 32.663 32.500 -0.062 0.000 0.934 58 K HN 0.855 nan 8.250 nan 0.000 0.479 59 G N 2.795 111.598 108.800 0.005 0.000 2.189 59 G HA2 -0.286 3.591 3.960 -0.138 0.000 0.267 59 G HA3 -0.286 3.591 3.960 -0.138 0.000 0.267 59 G C -0.091 174.858 174.900 0.081 0.000 0.975 59 G CA 0.325 45.452 45.100 0.046 0.000 0.644 59 G HN 0.553 nan 8.290 nan 0.000 0.537 60 L N 2.758 124.016 121.223 0.059 0.000 2.565 60 L HA 0.482 4.740 4.340 -0.138 0.000 0.275 60 L C 1.280 178.184 176.870 0.057 0.000 1.137 60 L CA -0.471 54.419 54.840 0.083 0.000 0.915 60 L CB -0.277 41.832 42.059 0.084 0.000 1.232 60 L HN 0.391 nan 8.230 nan 0.000 0.473 61 I N 3.817 124.419 120.570 0.054 0.000 3.138 61 I HA 0.403 4.490 4.170 -0.138 0.000 0.288 61 I C -1.998 174.092 176.117 -0.045 0.000 1.148 61 I CA -2.129 59.148 61.300 -0.039 0.000 1.315 61 I CB -0.174 37.711 38.000 -0.190 0.000 1.426 61 I HN 0.439 nan 8.210 nan 0.000 0.615 62 P HA -0.042 nan 4.420 nan 0.000 0.263 62 P C 0.209 177.380 177.300 -0.216 0.000 1.175 62 P CA 0.374 63.369 63.100 -0.174 0.000 0.761 62 P CB 0.757 32.247 31.700 -0.349 0.000 0.794 63 A N 4.019 126.792 122.820 -0.080 0.000 1.978 63 A HA -0.244 3.993 4.320 -0.138 0.000 0.220 63 A C 1.841 179.397 177.584 -0.047 0.000 1.170 63 A CA 1.941 53.960 52.037 -0.029 0.000 0.636 63 A CB -1.773 17.239 19.000 0.021 0.000 0.810 63 A HN 0.759 nan 8.150 nan 0.000 0.448 64 Y N -1.774 118.498 120.300 -0.047 0.000 2.274 64 Y HA -0.164 4.355 4.550 -0.051 0.000 0.290 64 Y C 2.094 177.952 175.900 -0.070 0.000 1.145 64 Y CA 1.599 59.643 58.100 -0.093 0.000 1.203 64 Y CB -1.085 37.282 38.460 -0.155 0.000 0.984 64 Y HN 0.448 nan 8.280 nan 0.000 0.533 65 H N 0.306 119.055 119.070 -0.535 0.000 2.357 65 H HA 0.017 4.519 4.556 -0.089 0.000 0.301 65 H C 2.129 177.376 175.328 -0.136 0.000 1.082 65 H CA 1.443 57.331 56.048 -0.268 0.000 1.342 65 H CB 0.061 29.599 29.762 -0.374 0.000 1.389 65 H HN 0.258 nan 8.280 nan 0.000 0.511 66 R N -0.116 120.394 120.500 0.016 0.000 2.115 66 R HA -0.067 4.190 4.340 -0.138 0.000 0.226 66 R C 2.215 178.497 176.300 -0.030 0.000 1.100 66 R CA 0.919 57.041 56.100 0.036 0.000 0.980 66 R CB -0.037 30.311 30.300 0.080 0.000 0.875 66 R HN 0.147 nan 8.270 nan 0.000 0.445 67 V N 1.266 121.151 119.914 -0.048 0.000 2.323 67 V HA -0.199 3.839 4.120 -0.138 0.000 0.244 67 V C 2.195 178.209 176.094 -0.134 0.000 1.041 67 V CA 1.604 63.853 62.300 -0.085 0.000 1.025 67 V CB -0.280 31.515 31.823 -0.046 0.000 0.656 67 V HN 0.238 nan 8.190 nan 0.000 0.451 68 I N -0.678 119.800 120.570 -0.153 0.000 2.226 68 I HA -0.319 3.768 4.170 -0.138 0.000 0.245 68 I C 2.498 178.397 176.117 -0.364 0.000 1.100 68 I CA 1.809 62.949 61.300 -0.267 0.000 1.374 68 I CB -0.286 37.509 38.000 -0.342 0.000 1.057 68 I HN 0.282 nan 8.210 nan 0.000 0.413 69 M N 0.089 119.472 119.600 -0.362 0.000 2.117 69 M HA -0.190 4.208 4.480 -0.138 0.000 0.262 69 M C 2.546 178.747 176.300 -0.166 0.000 1.065 69 M CA 1.981 57.127 55.300 -0.257 0.000 1.114 69 M CB -0.472 32.077 32.600 -0.084 0.000 1.361 69 M HN 0.318 nan 8.290 nan 0.000 0.408 70 A N 0.243 122.961 122.820 -0.170 0.000 1.933 70 A HA -0.171 4.067 4.320 -0.138 0.000 0.218 70 A C 1.899 179.354 177.584 -0.215 0.000 1.175 70 A CA 1.669 53.575 52.037 -0.219 0.000 0.628 70 A CB -0.624 18.180 19.000 -0.327 0.000 0.814 70 A HN 0.538 nan 8.150 nan 0.000 0.444 71 E N -0.147 119.936 120.200 -0.194 0.000 2.072 71 E HA -0.120 4.147 4.350 -0.138 0.000 0.191 71 E C 1.930 178.443 176.600 -0.144 0.000 0.985 71 E CA 1.075 57.376 56.400 -0.166 0.000 0.801 71 E CB -0.294 29.323 29.700 -0.138 0.000 0.750 71 E HN 0.616 nan 8.360 nan 0.000 0.452 72 L N 0.684 121.818 121.223 -0.148 0.000 2.083 72 L HA -0.189 4.068 4.340 -0.138 0.000 0.209 72 L C 2.569 179.388 176.870 -0.085 0.000 1.083 72 L CA 0.980 55.756 54.840 -0.106 0.000 0.752 72 L CB -0.454 41.539 42.059 -0.110 0.000 0.899 72 L HN 0.152 nan 8.230 nan 0.000 0.433 73 A N -0.171 122.591 122.820 -0.098 0.000 1.972 73 A HA -0.172 4.065 4.320 -0.138 0.000 0.219 73 A C 2.225 179.745 177.584 -0.107 0.000 1.169 73 A CA 2.079 54.069 52.037 -0.078 0.000 0.635 73 A CB -0.709 18.248 19.000 -0.072 0.000 0.810 73 A HN 0.515 nan 8.150 nan 0.000 0.446 74 T N -3.186 111.276 114.554 -0.155 0.000 3.069 74 T HA 0.181 4.448 4.350 -0.138 0.000 0.252 74 T C 1.458 176.073 174.700 -0.142 0.000 1.053 74 T CA 0.629 62.613 62.100 -0.193 0.000 0.964 74 T CB 0.145 68.840 68.868 -0.288 0.000 1.005 74 T HN 0.486 nan 8.240 nan 0.000 0.532 75 K N 2.248 122.588 120.400 -0.101 0.000 2.074 75 K HA -0.151 4.086 4.320 -0.138 0.000 0.209 75 K C 1.232 177.802 176.600 -0.049 0.000 1.048 75 K CA 1.911 58.157 56.287 -0.068 0.000 0.926 75 K CB -0.300 32.171 32.500 -0.048 0.000 0.713 75 K HN 0.469 nan 8.250 nan 0.000 0.444 76 N N 0.205 118.881 118.700 -0.040 0.000 2.313 76 N HA -0.015 4.643 4.740 -0.138 0.000 0.207 76 N C -0.725 174.777 175.510 -0.014 0.000 1.141 76 N CA -0.407 52.634 53.050 -0.015 0.000 0.830 76 N CB 0.851 39.339 38.487 0.001 0.000 1.008 76 N HN 0.030 nan 8.380 nan 0.000 0.481 77 S N 0.472 116.139 115.700 -0.055 0.000 2.565 77 S HA 0.263 4.650 4.470 -0.138 0.000 0.290 77 S C 0.775 175.362 174.600 -0.023 0.000 1.150 77 S CA -0.731 57.430 58.200 -0.064 0.000 1.058 77 S CB 0.891 63.954 63.200 -0.228 0.000 1.032 77 S HN 0.043 nan 8.310 nan 0.000 0.510 78 K N 3.272 123.728 120.400 0.094 0.000 2.393 78 K HA 0.233 4.470 4.320 -0.138 0.000 0.193 78 K C 0.967 177.700 176.600 0.223 0.000 1.026 78 K CA 0.328 56.700 56.287 0.143 0.000 1.064 78 K CB -0.075 32.530 32.500 0.174 0.000 0.833 78 K HN 0.827 nan 8.250 nan 0.000 0.521 79 W N -1.159 120.117 121.300 -0.040 0.000 1.857 79 W HA 0.415 4.996 4.660 -0.131 0.000 0.244 79 W C -1.062 175.405 176.519 -0.087 0.000 0.859 79 W CA -0.384 56.937 57.345 -0.039 0.000 1.112 79 W CB 0.172 29.628 29.460 -0.007 0.000 0.967 79 W HN -0.270 nan 8.180 nan 0.000 0.524 80 V N 4.299 123.716 119.914 -0.828 0.000 2.394 80 V HA 0.361 4.398 4.120 -0.138 0.000 0.282 80 V C 0.028 175.789 176.094 -0.555 0.000 1.031 80 V CA -0.176 61.543 62.300 -0.968 0.000 0.881 80 V CB 1.244 32.251 31.823 -1.361 0.000 0.982 80 V HN 0.159 nan 8.190 nan 0.000 0.451 81 E N 3.708 123.640 120.200 -0.447 0.000 2.433 81 E HA 0.759 5.027 4.350 -0.138 0.000 0.273 81 E C -1.761 174.670 176.600 -0.281 0.000 0.950 81 E CA -0.947 55.278 56.400 -0.291 0.000 0.796 81 E CB 2.365 31.967 29.700 -0.164 0.000 1.330 81 E HN 0.244 nan 8.360 nan 0.000 0.455 82 V N 0.810 120.596 119.914 -0.214 0.000 2.539 82 V HA 0.305 4.342 4.120 -0.138 0.000 0.292 82 V C -0.740 175.304 176.094 -0.083 0.000 1.045 82 V CA -0.361 61.824 62.300 -0.191 0.000 0.945 82 V CB 1.385 33.090 31.823 -0.197 0.000 0.993 82 V HN 0.796 nan 8.190 nan 0.000 0.464 83 D N 1.547 121.928 120.400 -0.031 0.000 2.502 83 D HA 0.439 4.996 4.640 -0.138 0.000 0.249 83 D C 0.764 177.123 176.300 0.098 0.000 1.092 83 D CA -0.213 53.844 54.000 0.095 0.000 0.839 83 D CB 2.000 42.962 40.800 0.269 0.000 1.264 83 D HN 0.648 nan 8.370 nan 0.000 0.511 84 T N 0.591 115.202 114.554 0.096 0.000 3.086 84 T HA 0.011 4.278 4.350 -0.138 0.000 0.250 84 T C 1.524 176.262 174.700 0.064 0.000 1.074 84 T CA -0.474 61.658 62.100 0.054 0.000 0.988 84 T CB -0.366 68.513 68.868 0.018 0.000 0.988 84 T HN 0.588 nan 8.240 nan 0.000 0.530 85 W N 2.721 123.995 121.300 -0.043 0.000 2.298 85 W HA -0.229 4.350 4.660 -0.135 0.000 0.328 85 W C 2.108 178.533 176.519 -0.156 0.000 1.259 85 W CA 1.971 59.230 57.345 -0.142 0.000 1.251 85 W CB -0.417 28.856 29.460 -0.311 0.000 1.161 85 W HN 0.405 nan 8.180 nan 0.000 0.466 86 E N -0.023 120.075 120.200 -0.171 0.000 2.070 86 E HA -0.316 3.952 4.350 -0.138 0.000 0.197 86 E C 2.290 178.686 176.600 -0.340 0.000 1.004 86 E CA 2.539 58.695 56.400 -0.406 0.000 0.805 86 E CB -0.554 29.120 29.700 -0.044 0.000 0.744 86 E HN 0.347 nan 8.360 nan 0.000 0.451 87 S N 0.216 115.816 115.700 -0.165 0.000 2.419 87 S HA -0.123 4.264 4.470 -0.138 0.000 0.233 87 S C 1.949 176.461 174.600 -0.147 0.000 1.016 87 S CA 0.963 59.097 58.200 -0.111 0.000 0.974 87 S CB -0.362 62.811 63.200 -0.045 0.000 0.786 87 S HN 0.350 nan 8.310 nan 0.000 0.492 88 L N 0.579 121.669 121.223 -0.221 0.000 2.509 88 L HA 0.157 4.415 4.340 -0.138 0.000 0.222 88 L C 0.748 177.452 176.870 -0.275 0.000 1.123 88 L CA 0.034 54.750 54.840 -0.206 0.000 0.856 88 L CB -0.277 41.680 42.059 -0.170 0.000 0.985 88 L HN 0.275 nan 8.230 nan 0.000 0.456 89 Q N 0.497 120.043 119.800 -0.423 0.000 2.373 89 Q HA 0.014 4.272 4.340 -0.138 0.000 0.255 89 Q C 0.759 176.630 176.000 -0.216 0.000 0.980 89 Q CA 0.351 55.911 55.803 -0.404 0.000 0.882 89 Q CB 1.044 29.422 28.738 -0.601 0.000 1.249 89 Q HN 0.126 nan 8.270 nan 0.000 0.438 90 K N 0.742 121.052 120.400 -0.151 0.000 2.167 90 K HA -0.022 4.215 4.320 -0.138 0.000 0.203 90 K C 0.024 176.597 176.600 -0.045 0.000 1.052 90 K CA 0.772 57.013 56.287 -0.077 0.000 0.956 90 K CB 0.536 33.004 32.500 -0.052 0.000 0.735 90 K HN 0.457 nan 8.250 nan 0.000 0.451 91 E N -0.137 120.026 120.200 -0.061 0.000 2.179 91 E HA 0.024 4.292 4.350 -0.138 0.000 0.275 91 E C -1.134 175.462 176.600 -0.006 0.000 0.945 91 E CA -0.740 55.659 56.400 -0.000 0.000 0.792 91 E CB 0.867 30.565 29.700 -0.002 0.000 1.125 91 E HN 0.046 nan 8.360 nan 0.000 0.397 92 W N 3.213 124.480 121.300 -0.054 0.000 2.314 92 W HA -0.034 4.541 4.660 -0.142 0.000 0.339 92 W C -0.275 176.206 176.519 -0.064 0.000 1.293 92 W CA 0.460 57.778 57.345 -0.046 0.000 1.288 92 W CB 0.421 29.895 29.460 0.024 0.000 1.186 92 W HN 0.142 nan 8.180 nan 0.000 0.566 93 K N 4.417 124.135 120.400 -1.137 0.000 2.244 93 K HA 0.223 4.460 4.320 -0.138 0.000 0.260 93 K C -0.662 175.008 176.600 -1.549 0.000 0.951 93 K CA -0.654 55.018 56.287 -1.026 0.000 0.826 93 K CB 1.142 33.315 32.500 -0.545 0.000 1.108 93 K HN 0.368 nan 8.250 nan 0.000 0.433 94 E N 0.644 120.135 120.200 -1.183 0.000 2.442 94 E HA -0.031 4.237 4.350 -0.138 0.000 0.262 94 E C 0.652 177.033 176.600 -0.364 0.000 1.004 94 E CA 0.554 56.472 56.400 -0.803 0.000 0.928 94 E CB 0.388 29.919 29.700 -0.282 0.000 0.937 94 E HN 0.543 nan 8.360 nan 0.000 0.446 95 T N 2.320 116.782 114.554 -0.154 0.000 2.685 95 T HA -0.230 4.037 4.350 -0.138 0.000 0.268 95 T C 1.638 176.345 174.700 0.012 0.000 1.034 95 T CA 1.330 63.448 62.100 0.030 0.000 1.149 95 T CB -0.179 68.868 68.868 0.297 0.000 0.860 95 T HN 0.384 nan 8.240 nan 0.000 0.449 96 L N 0.887 122.128 121.223 0.029 0.000 2.131 96 L HA -0.028 4.230 4.340 -0.138 0.000 0.210 96 L C 2.118 178.934 176.870 -0.089 0.000 1.092 96 L CA 1.797 56.610 54.840 -0.045 0.000 0.759 96 L CB -0.403 41.679 42.059 0.038 0.000 0.903 96 L HN 0.104 nan 8.230 nan 0.000 0.435 97 K N -1.285 119.085 120.400 -0.049 0.000 2.103 97 K HA -0.052 4.186 4.320 -0.138 0.000 0.204 97 K C 1.924 178.549 176.600 0.041 0.000 1.052 97 K CA 1.323 57.612 56.287 0.003 0.000 0.945 97 K CB -0.162 32.352 32.500 0.024 0.000 0.722 97 K HN 0.243 nan 8.250 nan 0.000 0.443 98 V N 1.910 121.868 119.914 0.074 0.000 2.343 98 V HA -0.245 3.792 4.120 -0.138 0.000 0.247 98 V C 2.188 178.347 176.094 0.108 0.000 1.051 98 V CA 1.595 64.009 62.300 0.190 0.000 1.036 98 V CB -0.434 31.501 31.823 0.187 0.000 0.654 98 V HN 0.262 nan 8.190 nan 0.000 0.451 99 L N -0.395 120.776 121.223 -0.086 0.000 2.046 99 L HA -0.171 4.086 4.340 -0.138 0.000 0.208 99 L C 2.757 179.499 176.870 -0.213 0.000 1.077 99 L CA 1.865 56.548 54.840 -0.262 0.000 0.747 99 L CB -0.592 40.999 42.059 -0.780 0.000 0.896 99 L HN 0.244 nan 8.230 nan 0.000 0.432 100 R N -0.727 119.649 120.500 -0.207 0.000 2.092 100 R HA -0.228 4.029 4.340 -0.138 0.000 0.231 100 R C 2.376 178.651 176.300 -0.043 0.000 1.119 100 R CA 1.697 57.808 56.100 0.018 0.000 0.970 100 R CB -0.270 30.066 30.300 0.061 0.000 0.864 100 R HN 0.400 nan 8.270 nan 0.000 0.440 101 H N -0.185 118.729 119.070 -0.260 0.000 2.290 101 H HA -0.155 4.319 4.556 -0.136 0.000 0.298 101 H C 1.923 176.980 175.328 -0.452 0.000 1.087 101 H CA 2.367 58.085 56.048 -0.551 0.000 1.291 101 H CB -0.221 28.814 29.762 -1.212 0.000 1.369 101 H HN 0.309 nan 8.280 nan 0.000 0.492 102 H N -0.776 118.184 119.070 -0.183 0.000 2.421 102 H HA -0.116 4.356 4.556 -0.141 0.000 0.298 102 H C 2.185 177.456 175.328 -0.095 0.000 1.087 102 H CA 1.512 57.481 56.048 -0.131 0.000 1.330 102 H CB 0.020 29.778 29.762 -0.006 0.000 1.388 102 H HN 0.440 nan 8.280 nan 0.000 0.526 103 Q N 1.318 121.172 119.800 0.090 0.000 2.119 103 Q HA -0.113 4.145 4.340 -0.138 0.000 0.201 103 Q C 1.938 177.935 176.000 -0.006 0.000 0.972 103 Q CA 1.403 57.272 55.803 0.111 0.000 0.847 103 Q CB 0.094 28.990 28.738 0.263 0.000 0.903 103 Q HN 0.531 nan 8.270 nan 0.000 0.433 104 E N 0.008 120.152 120.200 -0.094 0.000 2.072 104 E HA -0.189 4.079 4.350 -0.138 0.000 0.191 104 E C 1.836 178.323 176.600 -0.188 0.000 0.985 104 E CA 1.052 57.368 56.400 -0.141 0.000 0.801 104 E CB -0.178 29.410 29.700 -0.188 0.000 0.750 104 E HN 0.297 nan 8.360 nan 0.000 0.452 105 K N 1.210 121.424 120.400 -0.310 0.000 2.160 105 K HA -0.157 4.080 4.320 -0.138 0.000 0.206 105 K C 2.021 178.540 176.600 -0.135 0.000 1.047 105 K CA 0.907 57.019 56.287 -0.291 0.000 0.930 105 K CB -0.013 32.224 32.500 -0.437 0.000 0.720 105 K HN 0.104 nan 8.250 nan 0.000 0.450 106 L N 0.797 121.975 121.223 -0.075 0.000 2.217 106 L HA -0.060 4.197 4.340 -0.138 0.000 0.211 106 L C 0.405 177.260 176.870 -0.026 0.000 1.107 106 L CA 0.744 55.572 54.840 -0.021 0.000 0.783 106 L CB -0.147 41.925 42.059 0.021 0.000 0.919 106 L HN 0.168 nan 8.230 nan 0.000 0.442 107 E N 1.030 121.206 120.200 -0.040 0.000 1.802 107 E HA 0.469 4.736 4.350 -0.138 0.000 0.265 107 E C -0.073 176.500 176.600 -0.045 0.000 1.168 107 E CA -0.020 56.360 56.400 -0.035 0.000 1.033 107 E CB 0.273 29.952 29.700 -0.035 0.000 1.095 107 E HN 0.356 nan 8.360 nan 0.000 0.436 148 V N 3.418 123.340 119.914 0.013 0.000 2.432 148 V HA 0.392 4.429 4.120 -0.138 0.000 0.271 148 V C -2.216 173.897 176.094 0.032 0.000 1.046 148 V CA -1.283 61.028 62.300 0.018 0.000 0.945 148 V CB 0.662 32.491 31.823 0.010 0.000 0.992 148 V HN 0.359 nan 8.190 nan 0.000 0.471 149 P HA 0.123 nan 4.420 nan 0.000 0.266 149 P C -0.501 176.842 177.300 0.073 0.000 1.193 149 P CA -0.036 63.102 63.100 0.064 0.000 0.770 149 P CB 0.404 32.147 31.700 0.071 0.000 0.836 150 K N 1.487 121.941 120.400 0.090 0.000 2.211 150 K HA 0.348 4.585 4.320 -0.138 0.000 0.275 150 K C -0.584 176.090 176.600 0.124 0.000 1.024 150 K CA -0.861 55.484 56.287 0.097 0.000 0.887 150 K CB 1.192 33.750 32.500 0.096 0.000 1.084 150 K HN 0.176 nan 8.250 nan 0.000 0.463 151 V N 4.066 124.078 119.914 0.163 0.000 2.614 151 V HA 0.139 4.176 4.120 -0.138 0.000 0.291 151 V C 0.102 176.322 176.094 0.209 0.000 1.049 151 V CA -0.003 62.405 62.300 0.180 0.000 1.038 151 V CB 0.697 32.648 31.823 0.212 0.000 0.980 151 V HN 0.671 nan 8.190 nan 0.000 0.481 152 K N 3.728 124.216 120.400 0.145 0.000 2.422 152 K HA 0.510 4.748 4.320 -0.138 0.000 0.251 152 K C -1.236 175.417 176.600 0.088 0.000 0.933 152 K CA -1.028 55.339 56.287 0.133 0.000 0.798 152 K CB 2.579 35.129 32.500 0.083 0.000 1.238 152 K HN 0.437 nan 8.250 nan 0.000 0.428 153 L N 3.474 124.748 121.223 0.085 0.000 2.367 153 L HA 0.267 4.524 4.340 -0.138 0.000 0.275 153 L C -0.846 176.028 176.870 0.006 0.000 1.129 153 L CA 0.047 54.917 54.840 0.049 0.000 0.839 153 L CB 0.393 42.494 42.059 0.069 0.000 1.133 153 L HN 0.525 nan 8.230 nan 0.000 0.453 154 L N 6.359 127.559 121.223 -0.039 0.000 2.296 154 L HA 0.583 4.840 4.340 -0.138 0.000 0.286 154 L C -0.732 176.073 176.870 -0.108 0.000 1.023 154 L CA -0.451 54.314 54.840 -0.125 0.000 0.812 154 L CB 0.970 42.845 42.059 -0.307 0.000 1.223 154 L HN 1.025 nan 8.230 nan 0.000 0.421 155 C N 1.552 120.782 119.300 -0.116 0.000 3.320 155 C HA 0.875 5.252 4.460 -0.138 0.000 0.335 155 C C 0.333 175.240 174.990 -0.139 0.000 1.430 155 C CA -0.555 58.397 59.018 -0.110 0.000 1.271 155 C CB 0.910 28.585 27.740 -0.107 0.000 1.609 155 C HN 0.850 nan 8.230 nan 0.000 0.457 156 G N -0.459 108.256 108.800 -0.142 0.000 2.531 156 G HA2 0.614 4.491 3.960 -0.138 0.000 0.313 156 G HA3 0.614 4.491 3.960 -0.138 0.000 0.313 156 G C 0.867 175.647 174.900 -0.201 0.000 1.238 156 G CA -0.091 44.914 45.100 -0.158 0.000 0.994 156 G HN 1.783 nan 8.290 nan 0.000 0.493 157 A N -0.548 122.150 122.820 -0.204 0.000 1.930 157 A HA -0.017 4.220 4.320 -0.138 0.000 0.217 157 A C 1.954 179.354 177.584 -0.307 0.000 1.175 157 A CA 2.099 53.985 52.037 -0.251 0.000 0.627 157 A CB -0.470 18.409 19.000 -0.203 0.000 0.815 157 A HN 0.537 nan 8.150 nan 0.000 0.443 158 D N -0.118 120.143 120.400 -0.231 0.000 2.106 158 D HA -0.193 4.364 4.640 -0.138 0.000 0.191 158 D C 1.898 178.045 176.300 -0.255 0.000 0.997 158 D CA 1.558 55.430 54.000 -0.214 0.000 0.834 158 D CB -0.505 40.214 40.800 -0.134 0.000 0.956 158 D HN 0.438 nan 8.370 nan 0.000 0.448 159 L N 0.243 121.332 121.223 -0.223 0.000 2.083 159 L HA -0.164 4.094 4.340 -0.138 0.000 0.209 159 L C 2.305 178.831 176.870 -0.573 0.000 1.083 159 L CA 0.911 55.622 54.840 -0.216 0.000 0.752 159 L CB -0.163 41.834 42.059 -0.103 0.000 0.899 159 L HN 0.026 nan 8.230 nan 0.000 0.433 160 L N 0.019 120.826 121.223 -0.693 0.000 2.012 160 L HA -0.258 3.999 4.340 -0.138 0.000 0.210 160 L C 2.279 178.384 176.870 -1.276 0.000 1.073 160 L CA 1.982 56.173 54.840 -1.081 0.000 0.748 160 L CB -0.532 41.130 42.059 -0.662 0.000 0.891 160 L HN 0.286 nan 8.230 nan 0.000 0.431 161 E N -0.790 118.733 120.200 -1.128 0.000 2.204 161 E HA -0.174 4.094 4.350 -0.138 0.000 0.194 161 E C 2.174 178.418 176.600 -0.594 0.000 0.989 161 E CA 1.083 56.646 56.400 -1.395 0.000 0.824 161 E CB -0.116 29.091 29.700 -0.821 0.000 0.756 161 E HN 0.727 nan 8.360 nan 0.000 0.477 162 S N -0.251 115.244 115.700 -0.341 0.000 2.537 162 S HA -0.103 4.284 4.470 -0.138 0.000 0.240 162 S C 1.624 176.365 174.600 0.234 0.000 0.981 162 S CA 0.347 58.571 58.200 0.039 0.000 0.948 162 S CB -0.657 62.673 63.200 0.217 0.000 0.759 162 S HN 0.302 nan 8.310 nan 0.000 0.531 163 F N 1.522 121.379 119.950 -0.155 0.000 2.250 163 F HA -0.091 4.352 4.527 -0.139 0.000 0.301 163 F C 2.718 178.620 175.800 0.169 0.000 1.077 163 F CA 0.530 58.420 58.000 -0.184 0.000 1.348 163 F CB -0.186 38.744 39.000 -0.116 0.000 1.040 163 F HN 0.425 nan 8.300 nan 0.000 0.509 164 A N -0.239 122.863 122.820 0.469 0.000 2.218 164 A HA 0.133 4.371 4.320 -0.138 0.000 0.209 164 A C 0.814 178.554 177.584 0.260 0.000 1.168 164 A CA 0.045 52.296 52.037 0.358 0.000 0.804 164 A CB -0.535 18.707 19.000 0.403 0.000 0.834 164 A HN -0.002 nan 8.150 nan 0.000 0.482 165 V N 2.458 122.534 119.914 0.271 0.000 2.540 165 V HA 0.089 4.126 4.120 -0.138 0.000 0.297 165 V C -2.211 173.999 176.094 0.194 0.000 1.024 165 V CA -1.029 61.393 62.300 0.203 0.000 1.105 165 V CB 0.386 32.328 31.823 0.199 0.000 0.938 165 V HN 0.279 nan 8.190 nan 0.000 0.482 166 P HA 0.083 nan 4.420 nan 0.000 0.262 166 P C 0.411 177.765 177.300 0.090 0.000 1.182 166 P CA 0.322 63.484 63.100 0.103 0.000 0.761 166 P CB 0.115 31.855 31.700 0.067 0.000 0.795 167 N N 0.164 118.921 118.700 0.095 0.000 2.828 167 N HA -0.192 4.465 4.740 -0.138 0.000 0.248 167 N C 0.493 176.028 175.510 0.042 0.000 1.044 167 N CA 0.570 53.657 53.050 0.062 0.000 0.851 167 N CB -1.416 37.084 38.487 0.022 0.000 1.136 167 N HN 0.310 nan 8.380 nan 0.000 0.572 168 L N -1.482 119.805 121.223 0.106 0.000 2.202 168 L HA 0.221 4.478 4.340 -0.138 0.000 0.205 168 L C 0.032 176.803 176.870 -0.165 0.000 1.083 168 L CA 1.322 56.163 54.840 0.002 0.000 0.790 168 L CB 0.134 42.301 42.059 0.180 0.000 0.942 168 L HN 0.255 nan 8.230 nan 0.000 0.452 169 W N 0.397 121.773 121.300 0.127 0.000 2.839 169 W HA 0.451 5.029 4.660 -0.137 0.000 0.334 169 W C -0.243 176.313 176.519 0.063 0.000 1.064 169 W CA -0.908 56.507 57.345 0.116 0.000 1.236 169 W CB 0.861 30.373 29.460 0.088 0.000 1.405 169 W HN -0.338 nan 8.180 nan 0.000 0.478 170 K N 1.272 121.816 120.400 0.240 0.000 2.350 170 K HA 0.083 4.321 4.320 -0.138 0.000 0.279 170 K C 1.353 178.036 176.600 0.138 0.000 1.027 170 K CA 0.274 56.654 56.287 0.155 0.000 0.969 170 K CB 1.266 33.839 32.500 0.121 0.000 0.954 170 K HN 0.596 nan 8.250 nan 0.000 0.474 171 S N 2.679 118.434 115.700 0.091 0.000 2.400 171 S HA -0.185 4.203 4.470 -0.138 0.000 0.232 171 S C 1.205 175.819 174.600 0.023 0.000 1.025 171 S CA 1.466 59.693 58.200 0.044 0.000 0.993 171 S CB -0.132 63.091 63.200 0.039 0.000 0.808 171 S HN 0.640 nan 8.310 nan 0.000 0.478 172 E N 1.603 121.828 120.200 0.042 0.000 2.208 172 E HA 0.007 4.274 4.350 -0.138 0.000 0.193 172 E C 1.518 178.140 176.600 0.038 0.000 0.988 172 E CA 1.111 57.533 56.400 0.035 0.000 0.828 172 E CB -0.454 29.272 29.700 0.043 0.000 0.763 172 E HN 0.533 nan 8.360 nan 0.000 0.478 173 D N 0.601 121.040 120.400 0.064 0.000 2.084 173 D HA -0.095 4.462 4.640 -0.138 0.000 0.194 173 D C 1.835 178.147 176.300 0.021 0.000 0.990 173 D CA 0.829 54.884 54.000 0.092 0.000 0.826 173 D CB -0.197 40.715 40.800 0.186 0.000 0.971 173 D HN 0.148 nan 8.370 nan 0.000 0.453 174 I N 0.780 121.288 120.570 -0.104 0.000 2.151 174 I HA -0.315 3.773 4.170 -0.138 0.000 0.243 174 I C 2.213 178.212 176.117 -0.197 0.000 1.080 174 I CA 1.317 62.384 61.300 -0.388 0.000 1.339 174 I CB -0.459 37.165 38.000 -0.626 0.000 1.039 174 I HN 0.041 nan 8.210 nan 0.000 0.409 175 T N -0.099 114.393 114.554 -0.103 0.000 2.684 175 T HA -0.246 4.022 4.350 -0.138 0.000 0.267 175 T C 1.863 176.505 174.700 -0.096 0.000 1.036 175 T CA 1.399 63.455 62.100 -0.073 0.000 1.148 175 T CB -0.303 68.556 68.868 -0.015 0.000 0.863 175 T HN 0.426 nan 8.240 nan 0.000 0.436 176 Q N 0.126 119.916 119.800 -0.017 0.000 2.079 176 Q HA 0.035 4.293 4.340 -0.138 0.000 0.200 176 Q C 2.418 178.496 176.000 0.130 0.000 0.974 176 Q CA 1.042 56.869 55.803 0.040 0.000 0.840 176 Q CB -0.346 28.455 28.738 0.106 0.000 0.898 176 Q HN 0.513 nan 8.270 nan 0.000 0.430 177 I N 0.475 121.127 120.570 0.135 0.000 2.127 177 I HA -0.274 3.813 4.170 -0.138 0.000 0.241 177 I C 2.413 178.624 176.117 0.158 0.000 1.075 177 I CA 1.464 62.889 61.300 0.208 0.000 1.334 177 I CB -0.518 37.550 38.000 0.113 0.000 1.040 177 I HN 0.177 nan 8.210 nan 0.000 0.405 178 V N -1.269 118.659 119.914 0.024 0.000 2.719 178 V HA -0.007 4.030 4.120 -0.138 0.000 0.252 178 V C 2.346 178.345 176.094 -0.158 0.000 1.065 178 V CA 1.409 63.702 62.300 -0.012 0.000 1.086 178 V CB -0.876 30.962 31.823 0.024 0.000 0.700 178 V HN 0.321 nan 8.190 nan 0.000 0.467 179 A N 0.934 123.543 122.820 -0.352 0.000 1.935 179 A HA 0.041 4.278 4.320 -0.138 0.000 0.214 179 A C 2.034 179.490 177.584 -0.214 0.000 1.178 179 A CA 1.402 53.132 52.037 -0.511 0.000 0.640 179 A CB -0.488 18.079 19.000 -0.720 0.000 0.825 179 A HN 0.594 nan 8.150 nan 0.000 0.447 180 N N -1.981 116.615 118.700 -0.174 0.000 2.415 180 N HA 0.085 4.742 4.740 -0.138 0.000 0.174 180 N C 0.998 176.192 175.510 -0.526 0.000 1.048 180 N CA 0.969 53.822 53.050 -0.328 0.000 0.895 180 N CB -0.092 38.143 38.487 -0.419 0.000 1.036 180 N HN 0.611 nan 8.380 nan 0.000 0.449 181 Y N 0.173 120.473 120.300 -0.001 0.000 2.543 181 Y HA 0.502 4.970 4.550 -0.136 0.000 0.249 181 Y C 1.484 177.406 175.900 0.037 0.000 1.081 181 Y CA 0.522 58.638 58.100 0.028 0.000 1.336 181 Y CB -0.037 38.447 38.460 0.040 0.000 1.208 181 Y HN 0.020 nan 8.280 nan 0.000 0.502 182 G N -0.094 108.833 108.800 0.211 0.000 2.334 182 G HA2 0.220 4.097 3.960 -0.138 0.000 0.566 182 G HA3 0.220 4.097 3.960 -0.138 0.000 0.566 182 G C -2.092 172.883 174.900 0.125 0.000 1.413 182 G CA -1.055 44.125 45.100 0.133 0.000 0.993 182 G HN 0.163 nan 8.290 nan 0.000 0.642 183 L N 0.242 121.519 121.223 0.090 0.000 2.401 183 L HA 0.706 4.963 4.340 -0.138 0.000 0.266 183 L C -0.232 176.670 176.870 0.054 0.000 0.991 183 L CA -0.991 53.884 54.840 0.059 0.000 0.818 183 L CB 2.310 44.391 42.059 0.037 0.000 1.321 183 L HN 0.513 nan 8.230 nan 0.000 0.413 184 I N 2.446 123.024 120.570 0.014 0.000 2.420 184 I HA 0.223 4.311 4.170 -0.138 0.000 0.282 184 I C -0.729 175.341 176.117 -0.079 0.000 1.019 184 I CA -0.324 60.971 61.300 -0.009 0.000 1.130 184 I CB 1.836 39.824 38.000 -0.020 0.000 1.262 184 I HN 0.514 nan 8.210 nan 0.000 0.454 185 C N 8.086 127.323 119.300 -0.105 0.000 2.239 185 C HA 0.587 4.965 4.460 -0.138 0.000 0.323 185 C C 0.151 175.036 174.990 -0.174 0.000 1.205 185 C CA -0.266 58.667 59.018 -0.142 0.000 1.584 185 C CB 0.028 27.684 27.740 -0.140 0.000 2.201 185 C HN 0.529 nan 8.230 nan 0.000 0.475 186 V N 6.470 126.281 119.914 -0.171 0.000 2.407 186 V HA 0.743 4.780 4.120 -0.138 0.000 0.278 186 V C 0.506 176.492 176.094 -0.179 0.000 1.037 186 V CA 0.272 62.465 62.300 -0.179 0.000 0.900 186 V CB 1.523 33.257 31.823 -0.148 0.000 0.983 186 V HN 0.985 nan 8.190 nan 0.000 0.459 187 T N 3.921 118.352 114.554 -0.205 0.000 2.786 187 T HA 0.369 4.636 4.350 -0.138 0.000 0.316 187 T C 0.442 174.995 174.700 -0.245 0.000 1.503 187 T CA -0.614 61.366 62.100 -0.199 0.000 1.019 187 T CB 1.589 70.349 68.868 -0.180 0.000 1.415 187 T HN 0.601 nan 8.240 nan 0.000 0.496 188 R N 0.955 121.329 120.500 -0.209 0.000 2.210 188 R HA 0.391 4.648 4.340 -0.138 0.000 0.203 188 R C 0.984 177.158 176.300 -0.209 0.000 1.010 188 R CA 0.597 56.558 56.100 -0.231 0.000 1.008 188 R CB 0.244 30.454 30.300 -0.150 0.000 0.923 188 R HN 0.474 nan 8.270 nan 0.000 0.469 189 A N 1.090 123.812 122.820 -0.162 0.000 3.095 189 A HA 0.385 4.622 4.320 -0.138 0.000 0.301 189 A C 1.162 178.674 177.584 -0.119 0.000 1.432 189 A CA -0.346 51.620 52.037 -0.117 0.000 1.140 189 A CB 0.068 19.016 19.000 -0.086 0.000 1.174 189 A HN 0.323 nan 8.150 nan 0.000 0.546 190 G N 1.024 109.734 108.800 -0.151 0.000 2.433 190 G HA2 -0.273 3.605 3.960 -0.138 0.000 0.216 190 G HA3 -0.273 3.605 3.960 -0.138 0.000 0.216 190 G C 1.470 176.343 174.900 -0.045 0.000 1.186 190 G CA 1.004 46.030 45.100 -0.124 0.000 0.779 190 G HN 0.642 nan 8.290 nan 0.000 0.543 191 N N 0.624 119.314 118.700 -0.018 0.000 2.205 191 N HA -0.131 4.526 4.740 -0.138 0.000 0.186 191 N C 1.715 177.246 175.510 0.035 0.000 1.015 191 N CA 1.308 54.369 53.050 0.019 0.000 0.862 191 N CB -0.162 38.340 38.487 0.024 0.000 0.986 191 N HN 0.139 nan 8.380 nan 0.000 0.429 192 D N 0.655 121.064 120.400 0.016 0.000 2.106 192 D HA -0.133 4.424 4.640 -0.138 0.000 0.191 192 D C 1.794 178.141 176.300 0.078 0.000 0.997 192 D CA 1.437 55.459 54.000 0.037 0.000 0.834 192 D CB -0.407 40.387 40.800 -0.009 0.000 0.956 192 D HN 0.333 nan 8.370 nan 0.000 0.448 193 A N 0.637 123.473 122.820 0.028 0.000 1.898 193 A HA -0.183 4.054 4.320 -0.138 0.000 0.216 193 A C 2.086 179.745 177.584 0.125 0.000 1.181 193 A CA 1.239 53.304 52.037 0.046 0.000 0.620 193 A CB -0.406 18.567 19.000 -0.046 0.000 0.819 193 A HN 0.125 nan 8.150 nan 0.000 0.442 194 Q N -0.235 119.623 119.800 0.097 0.000 2.124 194 Q HA -0.194 4.063 4.340 -0.138 0.000 0.202 194 Q C 2.061 178.192 176.000 0.220 0.000 0.977 194 Q CA 1.898 57.783 55.803 0.136 0.000 0.850 194 Q CB -0.345 28.454 28.738 0.101 0.000 0.901 194 Q HN 0.821 nan 8.270 nan 0.000 0.429 195 K N -0.122 120.396 120.400 0.197 0.000 2.025 195 K HA -0.127 4.110 4.320 -0.138 0.000 0.207 195 K C 1.989 178.745 176.600 0.261 0.000 1.049 195 K CA 0.760 57.190 56.287 0.238 0.000 0.933 195 K CB -0.240 32.362 32.500 0.169 0.000 0.714 195 K HN 0.039 nan 8.250 nan 0.000 0.438 196 F N 1.675 121.687 119.950 0.104 0.000 2.126 196 F HA -0.177 4.268 4.527 -0.137 0.000 0.299 196 F C 1.759 177.621 175.800 0.104 0.000 1.096 196 F CA 1.469 59.512 58.000 0.072 0.000 1.255 196 F CB -0.035 38.971 39.000 0.009 0.000 0.997 196 F HN 0.004 nan 8.300 nan 0.000 0.479 197 I N -1.187 119.539 120.570 0.259 0.000 2.202 197 I HA -0.322 3.765 4.170 -0.138 0.000 0.242 197 I C 2.269 178.554 176.117 0.280 0.000 1.091 197 I CA 1.533 62.973 61.300 0.233 0.000 1.368 197 I CB -0.773 37.362 38.000 0.225 0.000 1.058 197 I HN 0.204 nan 8.210 nan 0.000 0.410 198 Y N 2.175 122.630 120.300 0.259 0.000 2.207 198 Y HA -0.266 4.201 4.550 -0.138 0.000 0.287 198 Y C 2.191 178.093 175.900 0.003 0.000 1.156 198 Y CA 1.665 59.906 58.100 0.235 0.000 1.182 198 Y CB -0.387 38.140 38.460 0.112 0.000 0.979 198 Y HN 0.218 nan 8.280 nan 0.000 0.521 199 E N -0.174 119.849 120.200 -0.295 0.000 2.516 199 E HA -0.031 4.236 4.350 -0.138 0.000 0.199 199 E C 0.308 176.684 176.600 -0.373 0.000 1.069 199 E CA 0.589 56.722 56.400 -0.445 0.000 0.876 199 E CB -0.002 29.527 29.700 -0.285 0.000 0.843 199 E HN 0.211 nan 8.360 nan 0.000 0.530 200 S N 0.483 116.027 115.700 -0.260 0.000 2.498 200 S HA 0.124 4.511 4.470 -0.138 0.000 0.317 200 S C 0.157 174.730 174.600 -0.045 0.000 1.090 200 S CA -0.796 57.306 58.200 -0.164 0.000 1.089 200 S CB 1.441 64.558 63.200 -0.140 0.000 0.997 200 S HN -0.161 nan 8.310 nan 0.000 0.470 201 D N 3.415 123.780 120.400 -0.059 0.000 2.149 201 D HA -0.114 4.443 4.640 -0.138 0.000 0.198 201 D C 1.871 178.218 176.300 0.079 0.000 0.990 201 D CA 1.131 55.132 54.000 0.002 0.000 0.839 201 D CB -0.051 40.731 40.800 -0.031 0.000 0.948 201 D HN 0.381 nan 8.370 nan 0.000 0.460 202 V N 0.126 120.080 119.914 0.067 0.000 2.283 202 V HA -0.157 3.880 4.120 -0.138 0.000 0.243 202 V C 2.258 178.455 176.094 0.171 0.000 1.039 202 V CA 1.178 63.550 62.300 0.119 0.000 1.016 202 V CB -0.256 31.623 31.823 0.094 0.000 0.650 202 V HN 0.163 nan 8.190 nan 0.000 0.449 203 L N -0.674 120.639 121.223 0.150 0.000 2.046 203 L HA -0.210 4.047 4.340 -0.138 0.000 0.208 203 L C 2.517 179.459 176.870 0.119 0.000 1.077 203 L CA 2.347 57.285 54.840 0.164 0.000 0.747 203 L CB -0.892 41.280 42.059 0.189 0.000 0.896 203 L HN 0.583 nan 8.230 nan 0.000 0.432 204 W N 2.178 123.476 121.300 -0.003 0.000 2.335 204 W HA -0.263 4.314 4.660 -0.138 0.000 0.311 204 W C 2.482 178.971 176.519 -0.051 0.000 1.213 204 W CA 2.018 59.352 57.345 -0.019 0.000 1.274 204 W CB -0.169 29.259 29.460 -0.054 0.000 1.148 204 W HN 0.185 nan 8.180 nan 0.000 0.498 205 K N -0.614 119.800 120.400 0.022 0.000 2.103 205 K HA -0.221 4.017 4.320 -0.138 0.000 0.207 205 K C 1.274 177.609 176.600 -0.442 0.000 1.048 205 K CA 1.542 57.707 56.287 -0.202 0.000 0.930 205 K CB -0.531 31.806 32.500 -0.271 0.000 0.716 205 K HN 0.154 nan 8.250 nan 0.000 0.444 206 H N 0.185 119.210 119.070 -0.074 0.000 2.487 206 H HA 0.083 4.557 4.556 -0.137 0.000 0.290 206 H C 1.232 176.475 175.328 -0.142 0.000 1.081 206 H CA 0.086 56.084 56.048 -0.084 0.000 1.116 206 H CB 0.428 30.172 29.762 -0.030 0.000 1.560 206 H HN 0.336 nan 8.280 nan 0.000 0.548 207 R N 0.651 121.033 120.500 -0.197 0.000 2.200 207 R HA -0.121 4.136 4.340 -0.138 0.000 0.234 207 R C 1.718 177.872 176.300 -0.243 0.000 1.127 207 R CA 1.585 57.524 56.100 -0.269 0.000 0.989 207 R CB -0.447 29.526 30.300 -0.546 0.000 0.869 207 R HN 0.137 nan 8.270 nan 0.000 0.459 208 S N -0.032 115.553 115.700 -0.191 0.000 2.474 208 S HA -0.116 4.272 4.470 -0.138 0.000 0.235 208 S C 1.402 175.909 174.600 -0.155 0.000 0.997 208 S CA 1.068 59.184 58.200 -0.141 0.000 0.949 208 S CB -0.355 62.807 63.200 -0.063 0.000 0.766 208 S HN 0.608 nan 8.310 nan 0.000 0.517 209 N N -0.014 118.615 118.700 -0.118 0.000 2.230 209 N HA 0.344 5.001 4.740 -0.138 0.000 0.202 209 N C -0.845 174.569 175.510 -0.159 0.000 1.119 209 N CA -0.104 52.901 53.050 -0.074 0.000 0.851 209 N CB 0.312 38.816 38.487 0.030 0.000 0.990 209 N HN 0.407 nan 8.380 nan 0.000 0.497 210 I N 1.354 121.752 120.570 -0.287 0.000 2.389 210 I HA 0.233 4.320 4.170 -0.138 0.000 0.288 210 I C -0.741 175.157 176.117 -0.365 0.000 0.999 210 I CA -0.664 60.510 61.300 -0.209 0.000 1.129 210 I CB 1.302 39.249 38.000 -0.089 0.000 1.288 210 I HN 0.039 nan 8.210 nan 0.000 0.444 211 H N 5.944 124.997 119.070 -0.028 0.000 2.587 211 H HA 0.355 4.828 4.556 -0.138 0.000 0.325 211 H C -0.668 174.540 175.328 -0.199 0.000 1.012 211 H CA -0.614 55.393 56.048 -0.069 0.000 1.213 211 H CB 2.246 32.014 29.762 0.011 0.000 1.431 211 H HN 0.206 nan 8.280 nan 0.000 0.492 212 V N 4.717 124.561 119.914 -0.117 0.000 2.461 212 V HA 0.100 4.138 4.120 -0.138 0.000 0.275 212 V C 0.385 176.275 176.094 -0.340 0.000 1.047 212 V CA -0.543 61.650 62.300 -0.179 0.000 0.955 212 V CB 1.363 33.121 31.823 -0.108 0.000 0.988 212 V HN 0.434 nan 8.190 nan 0.000 0.471 213 V N 5.426 125.120 119.914 -0.367 0.000 2.378 213 V HA 0.380 4.417 4.120 -0.138 0.000 0.288 213 V C 0.119 176.027 176.094 -0.309 0.000 1.016 213 V CA -0.957 61.078 62.300 -0.443 0.000 0.840 213 V CB 1.519 33.086 31.823 -0.427 0.000 0.994 213 V HN 0.817 nan 8.190 nan 0.000 0.431 214 N N 3.400 121.914 118.700 -0.309 0.000 2.497 214 N HA 0.201 4.858 4.740 -0.138 0.000 0.271 214 N C -0.218 174.943 175.510 -0.583 0.000 1.142 214 N CA -0.240 52.491 53.050 -0.532 0.000 0.965 214 N CB 1.744 39.770 38.487 -0.768 0.000 1.077 214 N HN 0.737 nan 8.380 nan 0.000 0.462 215 E N 1.918 121.773 120.200 -0.575 0.000 2.073 215 E HA 0.172 4.439 4.350 -0.138 0.000 0.269 215 E C -0.343 175.997 176.600 -0.433 0.000 0.917 215 E CA -0.513 55.669 56.400 -0.364 0.000 0.757 215 E CB 0.091 29.671 29.700 -0.200 0.000 1.111 215 E HN 0.505 nan 8.360 nan 0.000 0.410 216 W N 4.094 125.395 121.300 0.003 0.000 2.905 216 W HA 0.259 4.837 4.660 -0.137 0.000 0.251 216 W C 0.348 176.869 176.519 0.004 0.000 1.305 216 W CA -0.232 57.116 57.345 0.004 0.000 1.465 216 W CB 0.369 29.836 29.460 0.011 0.000 1.122 216 W HN 0.395 nan 8.180 nan 0.000 0.659 217 I N 1.703 122.365 120.570 0.154 0.000 2.479 217 I HA 0.302 4.389 4.170 -0.138 0.000 0.279 217 I C 0.483 176.625 176.117 0.042 0.000 1.102 217 I CA -0.938 60.424 61.300 0.103 0.000 1.196 217 I CB -0.164 37.892 38.000 0.094 0.000 1.427 217 I HN -0.217 nan 8.210 nan 0.000 0.503 218 A N 4.224 127.062 122.820 0.029 0.000 2.526 218 A HA 0.065 4.302 4.320 -0.138 0.000 0.267 218 A C 0.323 177.905 177.584 -0.004 0.000 1.095 218 A CA 0.474 52.507 52.037 -0.006 0.000 0.775 218 A CB -0.384 18.613 19.000 -0.004 0.000 1.036 218 A HN 0.737 nan 8.150 nan 0.000 0.510 219 N N 2.068 120.757 118.700 -0.019 0.000 2.716 219 N HA 0.071 4.728 4.740 -0.138 0.000 0.245 219 N C -1.246 174.241 175.510 -0.038 0.000 1.495 219 N CA -0.292 52.749 53.050 -0.015 0.000 0.759 219 N CB 0.797 39.286 38.487 0.002 0.000 1.261 219 N HN 0.592 nan 8.380 nan 0.000 0.515 220 D N 2.432 122.804 120.400 -0.046 0.000 2.600 220 D HA 0.110 4.667 4.640 -0.138 0.000 0.226 220 D C -0.062 176.197 176.300 -0.068 0.000 1.119 220 D CA 0.036 53.996 54.000 -0.067 0.000 1.051 220 D CB 0.199 40.961 40.800 -0.064 0.000 1.106 220 D HN 0.535 nan 8.370 nan 0.000 0.491 221 I N 2.604 123.127 120.570 -0.078 0.000 2.243 221 I HA -0.030 4.057 4.170 -0.138 0.000 0.297 221 I C 1.088 177.142 176.117 -0.105 0.000 1.161 221 I CA -0.361 60.897 61.300 -0.071 0.000 1.298 221 I CB 0.119 38.090 38.000 -0.048 0.000 1.475 221 I HN 0.093 nan 8.210 nan 0.000 0.561 222 S N 2.696 118.343 115.700 -0.088 0.000 2.592 222 S HA 0.195 4.582 4.470 -0.138 0.000 0.271 222 S C 1.190 175.752 174.600 -0.063 0.000 1.326 222 S CA -0.670 57.477 58.200 -0.088 0.000 1.024 222 S CB 1.666 64.823 63.200 -0.072 0.000 0.921 222 S HN 0.511 nan 8.310 nan 0.000 0.527 223 S N 2.082 117.760 115.700 -0.035 0.000 2.382 223 S HA -0.096 4.291 4.470 -0.138 0.000 0.228 223 S C 1.969 176.504 174.600 -0.108 0.000 1.027 223 S CA 1.633 59.805 58.200 -0.047 0.000 0.991 223 S CB -0.869 62.329 63.200 -0.004 0.000 0.823 223 S HN 0.882 nan 8.310 nan 0.000 0.469 224 T N 2.428 116.935 114.554 -0.078 0.000 2.684 224 T HA -0.122 4.145 4.350 -0.138 0.000 0.267 224 T C 1.739 176.389 174.700 -0.083 0.000 1.036 224 T CA 1.289 63.342 62.100 -0.079 0.000 1.148 224 T CB -0.262 68.574 68.868 -0.053 0.000 0.863 224 T HN 0.421 nan 8.240 nan 0.000 0.436 225 K N 0.312 120.670 120.400 -0.069 0.000 2.209 225 K HA 0.004 4.241 4.320 -0.138 0.000 0.204 225 K C 2.107 178.665 176.600 -0.070 0.000 1.048 225 K CA 0.740 56.992 56.287 -0.058 0.000 0.940 225 K CB -0.128 32.344 32.500 -0.046 0.000 0.729 225 K HN 0.272 nan 8.250 nan 0.000 0.451 226 I N 1.164 121.677 120.570 -0.095 0.000 2.233 226 I HA -0.199 3.889 4.170 -0.138 0.000 0.243 226 I C 2.156 178.174 176.117 -0.165 0.000 1.093 226 I CA 1.364 62.597 61.300 -0.112 0.000 1.380 226 I CB -0.842 37.086 38.000 -0.120 0.000 1.067 226 I HN 0.161 nan 8.210 nan 0.000 0.413 227 R N 0.261 120.604 120.500 -0.262 0.000 2.105 227 R HA -0.197 4.061 4.340 -0.138 0.000 0.239 227 R C 2.356 178.598 176.300 -0.097 0.000 1.135 227 R CA 1.399 57.328 56.100 -0.286 0.000 0.967 227 R CB -0.395 29.714 30.300 -0.318 0.000 0.861 227 R HN 0.295 nan 8.270 nan 0.000 0.442 228 R N 0.945 121.400 120.500 -0.075 0.000 2.070 228 R HA -0.111 4.146 4.340 -0.138 0.000 0.233 228 R C 2.246 178.531 176.300 -0.025 0.000 1.137 228 R CA 1.617 57.696 56.100 -0.036 0.000 0.945 228 R CB -0.360 29.920 30.300 -0.033 0.000 0.845 228 R HN 0.213 nan 8.270 nan 0.000 0.430 229 A N 0.967 123.768 122.820 -0.031 0.000 1.908 229 A HA -0.169 4.068 4.320 -0.138 0.000 0.218 229 A C 2.225 179.806 177.584 -0.005 0.000 1.181 229 A CA 1.622 53.649 52.037 -0.016 0.000 0.627 229 A CB -0.704 18.285 19.000 -0.018 0.000 0.818 229 A HN 0.385 nan 8.150 nan 0.000 0.445 230 L N -1.159 120.061 121.223 -0.006 0.000 2.017 230 L HA -0.210 4.048 4.340 -0.138 0.000 0.208 230 L C 2.850 179.741 176.870 0.034 0.000 1.073 230 L CA 1.630 56.485 54.840 0.026 0.000 0.745 230 L CB -0.508 41.587 42.059 0.060 0.000 0.894 230 L HN 0.348 nan 8.230 nan 0.000 0.432 231 R N 0.091 120.611 120.500 0.034 0.000 2.127 231 R HA -0.148 4.110 4.340 -0.138 0.000 0.238 231 R C 1.848 178.159 176.300 0.017 0.000 1.134 231 R CA 1.174 57.293 56.100 0.031 0.000 0.975 231 R CB -0.256 30.060 30.300 0.027 0.000 0.865 231 R HN 0.414 nan 8.270 nan 0.000 0.447 232 R N -0.331 120.176 120.500 0.010 0.000 2.356 232 R HA 0.123 4.381 4.340 -0.138 0.000 0.234 232 R C 0.805 177.109 176.300 0.007 0.000 0.929 232 R CA 0.438 56.542 56.100 0.007 0.000 1.084 232 R CB 0.656 30.957 30.300 0.003 0.000 1.105 232 R HN 0.299 nan 8.270 nan 0.000 0.515 233 G N 1.551 110.357 108.800 0.009 0.000 2.179 233 G HA2 -0.334 3.543 3.960 -0.138 0.000 0.257 233 G HA3 -0.334 3.543 3.960 -0.138 0.000 0.257 233 G C -0.062 174.842 174.900 0.007 0.000 1.010 233 G CA 0.216 45.321 45.100 0.008 0.000 0.736 233 G HN 0.391 nan 8.290 nan 0.000 0.513 234 Q N -0.078 119.726 119.800 0.006 0.000 2.221 234 Q HA 0.559 4.816 4.340 -0.138 0.000 0.242 234 Q C 0.612 176.615 176.000 0.005 0.000 0.940 234 Q CA 0.004 55.811 55.803 0.006 0.000 0.896 234 Q CB 1.410 30.151 28.738 0.005 0.000 1.226 234 Q HN 0.328 nan 8.270 nan 0.000 0.463 235 S N 1.136 116.840 115.700 0.007 0.000 2.549 235 S HA 0.190 4.577 4.470 -0.138 0.000 0.279 235 S C 0.528 175.127 174.600 -0.003 0.000 1.321 235 S CA -0.513 57.686 58.200 -0.001 0.000 1.054 235 S CB 0.126 63.330 63.200 0.006 0.000 0.899 235 S HN 0.613 nan 8.310 nan 0.000 0.497 236 I N 1.031 121.590 120.570 -0.019 0.000 3.936 236 I HA 0.499 4.586 4.170 -0.138 0.000 0.330 236 I C 0.411 176.495 176.117 -0.055 0.000 1.509 236 I CA -0.870 60.420 61.300 -0.017 0.000 1.126 236 I CB -0.001 37.993 38.000 -0.011 0.000 1.115 236 I HN 0.363 nan 8.210 nan 0.000 0.424 237 R N 1.550 121.976 120.500 -0.123 0.000 2.585 237 R HA 0.004 4.261 4.340 -0.138 0.000 0.275 237 R C -0.240 175.878 176.300 -0.302 0.000 1.018 237 R CA 0.882 56.761 56.100 -0.368 0.000 1.072 237 R CB -0.462 29.512 30.300 -0.543 0.000 0.953 237 R HN 0.442 nan 8.270 nan 0.000 0.419 238 Y N 0.893 121.209 120.300 0.027 0.000 4.907 238 Y HA -0.322 4.147 4.550 -0.136 0.000 0.246 238 Y C 0.680 176.595 175.900 0.024 0.000 0.968 238 Y CA 0.735 58.850 58.100 0.025 0.000 1.961 238 Y CB -1.728 36.745 38.460 0.021 0.000 1.487 238 Y HN 0.516 nan 8.280 nan 0.000 0.575 239 L N -0.687 120.586 121.223 0.084 0.000 2.575 239 L HA 0.282 4.540 4.340 -0.138 0.000 0.228 239 L C 0.795 177.697 176.870 0.053 0.000 1.075 239 L CA 0.535 55.414 54.840 0.065 0.000 0.867 239 L CB 0.772 42.854 42.059 0.037 0.000 1.097 239 L HN 0.125 nan 8.230 nan 0.000 0.485 240 V N -4.849 115.089 119.914 0.040 0.000 3.078 240 V HA 0.625 4.663 4.120 -0.138 0.000 0.311 240 V C -2.803 173.315 176.094 0.039 0.000 1.138 240 V CA -2.544 59.787 62.300 0.052 0.000 1.007 240 V CB 1.482 33.338 31.823 0.054 0.000 1.045 240 V HN -0.175 nan 8.190 nan 0.000 0.432 241 P HA 0.155 nan 4.420 nan 0.000 0.266 241 P C 0.172 177.485 177.300 0.021 0.000 1.195 241 P CA 0.234 63.356 63.100 0.036 0.000 0.768 241 P CB 0.410 32.129 31.700 0.030 0.000 0.838 242 D N 1.860 122.266 120.400 0.009 0.000 2.149 242 D HA -0.169 4.389 4.640 -0.138 0.000 0.194 242 D C 1.813 178.128 176.300 0.024 0.000 1.001 242 D CA 1.514 55.510 54.000 -0.006 0.000 0.849 242 D CB -0.168 40.631 40.800 -0.003 0.000 0.939 242 D HN 0.383 nan 8.370 nan 0.000 0.449 243 L N 0.442 121.685 121.223 0.034 0.000 2.131 243 L HA -0.137 4.121 4.340 -0.138 0.000 0.210 243 L C 2.553 179.476 176.870 0.087 0.000 1.092 243 L CA 0.442 55.314 54.840 0.054 0.000 0.759 243 L CB -0.216 41.862 42.059 0.031 0.000 0.903 243 L HN -0.052 nan 8.230 nan 0.000 0.435 244 V N -0.481 119.474 119.914 0.069 0.000 2.379 244 V HA -0.293 3.745 4.120 -0.138 0.000 0.245 244 V C 2.432 178.615 176.094 0.148 0.000 1.044 244 V CA 1.731 64.093 62.300 0.103 0.000 1.036 244 V CB -0.462 31.406 31.823 0.074 0.000 0.664 244 V HN 0.517 nan 8.190 nan 0.000 0.453 245 Q N 0.135 119.988 119.800 0.089 0.000 2.084 245 Q HA -0.274 3.983 4.340 -0.138 0.000 0.202 245 Q C 2.214 178.265 176.000 0.085 0.000 0.978 245 Q CA 2.188 58.032 55.803 0.068 0.000 0.844 245 Q CB -0.070 28.670 28.738 0.003 0.000 0.898 245 Q HN 0.732 nan 8.270 nan 0.000 0.426 246 E N -0.648 119.606 120.200 0.090 0.000 2.077 246 E HA -0.219 4.048 4.350 -0.138 0.000 0.193 246 E C 1.725 178.412 176.600 0.144 0.000 0.989 246 E CA 1.298 57.751 56.400 0.089 0.000 0.800 246 E CB -0.231 29.518 29.700 0.080 0.000 0.746 246 E HN 0.430 nan 8.360 nan 0.000 0.452 247 Y N 1.077 121.429 120.300 0.087 0.000 2.200 247 Y HA -0.184 4.268 4.550 -0.164 0.000 0.290 247 Y C 1.925 177.935 175.900 0.183 0.000 1.137 247 Y CA 1.323 59.524 58.100 0.168 0.000 1.163 247 Y CB -0.034 38.507 38.460 0.134 0.000 0.988 247 Y HN -0.038 nan 8.280 nan 0.000 0.518 248 I N 0.011 120.709 120.570 0.213 0.000 2.179 248 I HA -0.308 3.780 4.170 -0.138 0.000 0.242 248 I C 2.450 178.577 176.117 0.016 0.000 1.088 248 I CA 1.841 63.204 61.300 0.104 0.000 1.357 248 I CB -0.376 37.725 38.000 0.169 0.000 1.051 248 I HN 0.295 nan 8.210 nan 0.000 0.409 249 E N 0.982 121.196 120.200 0.023 0.000 2.031 249 E HA -0.296 3.971 4.350 -0.138 0.000 0.193 249 E C 2.239 178.799 176.600 -0.066 0.000 0.994 249 E CA 1.411 57.803 56.400 -0.013 0.000 0.800 249 E CB -0.001 29.696 29.700 -0.005 0.000 0.752 249 E HN 0.244 nan 8.360 nan 0.000 0.447 250 K N -0.195 120.143 120.400 -0.103 0.000 2.103 250 K HA -0.177 4.061 4.320 -0.138 0.000 0.207 250 K C 1.373 177.754 176.600 -0.364 0.000 1.048 250 K CA 1.470 57.617 56.287 -0.233 0.000 0.930 250 K CB -0.059 32.263 32.500 -0.297 0.000 0.716 250 K HN 0.350 nan 8.250 nan 0.000 0.444 251 H N 0.082 118.987 119.070 -0.276 0.000 2.529 251 H HA 0.100 4.580 4.556 -0.128 0.000 0.277 251 H C -0.125 175.076 175.328 -0.212 0.000 1.004 251 H CA -0.155 55.736 56.048 -0.260 0.000 1.167 251 H CB 0.128 29.647 29.762 -0.406 0.000 1.445 251 H HN 0.270 nan 8.280 nan 0.000 0.554 252 N N 1.703 120.355 118.700 -0.079 0.000 2.686 252 N HA -0.198 4.459 4.740 -0.138 0.000 0.261 252 N C 1.218 176.664 175.510 -0.107 0.000 1.001 252 N CA 0.097 53.109 53.050 -0.065 0.000 0.764 252 N CB -0.869 37.588 38.487 -0.050 0.000 0.898 252 N HN 0.459 nan 8.380 nan 0.000 0.544 253 L N -0.917 120.204 121.223 -0.170 0.000 2.012 253 L HA -0.154 4.103 4.340 -0.138 0.000 0.210 253 L C 0.576 177.156 176.870 -0.482 0.000 1.073 253 L CA 1.692 56.295 54.840 -0.395 0.000 0.748 253 L CB -0.213 41.526 42.059 -0.533 0.000 0.891 253 L HN 0.279 nan 8.230 nan 0.000 0.431 254 Y N -0.707 119.556 120.300 -0.063 0.000 2.360 254 Y HA 0.379 4.849 4.550 -0.133 0.000 0.337 254 Y C 0.420 176.302 175.900 -0.030 0.000 1.039 254 Y CA -0.499 57.575 58.100 -0.043 0.000 1.109 254 Y CB 1.804 40.247 38.460 -0.029 0.000 1.201 254 Y HN 0.012 nan 8.280 nan 0.000 0.458 255 S N -0.869 114.904 115.700 0.122 0.000 2.727 255 S HA 0.323 4.710 4.470 -0.138 0.000 0.278 255 S C 0.160 174.792 174.600 0.053 0.000 1.186 255 S CA -0.551 57.687 58.200 0.064 0.000 0.836 255 S CB 1.005 64.217 63.200 0.020 0.000 1.186 255 S HN 0.412 nan 8.310 nan 0.000 0.499 256 S N 0.788 116.506 115.700 0.031 0.000 2.359 256 S HA -0.144 4.244 4.470 -0.138 0.000 0.224 256 S C 1.685 176.296 174.600 0.018 0.000 1.035 256 S CA 1.735 59.948 58.200 0.022 0.000 1.018 256 S CB -0.743 62.464 63.200 0.012 0.000 0.876 256 S HN 0.800 nan 8.310 nan 0.000 0.448 257 E N 1.380 121.587 120.200 0.011 0.000 2.058 257 E HA -0.187 4.080 4.350 -0.138 0.000 0.194 257 E C 2.161 178.765 176.600 0.006 0.000 0.997 257 E CA 1.567 57.970 56.400 0.005 0.000 0.801 257 E CB -0.211 29.489 29.700 -0.001 0.000 0.746 257 E HN 0.605 nan 8.360 nan 0.000 0.450 258 S N 0.219 115.923 115.700 0.007 0.000 2.382 258 S HA -0.207 4.181 4.470 -0.138 0.000 0.228 258 S C 1.948 176.572 174.600 0.041 0.000 1.027 258 S CA 1.351 59.555 58.200 0.006 0.000 0.991 258 S CB -0.259 62.925 63.200 -0.026 0.000 0.823 258 S HN 0.218 nan 8.310 nan 0.000 0.469 259 E N 1.619 121.852 120.200 0.056 0.000 2.204 259 E HA -0.083 4.184 4.350 -0.138 0.000 0.195 259 E C 1.526 178.139 176.600 0.022 0.000 0.990 259 E CA 1.070 57.500 56.400 0.050 0.000 0.821 259 E CB -0.519 29.207 29.700 0.043 0.000 0.750 259 E HN 0.568 nan 8.360 nan 0.000 0.477 260 D N -0.270 120.138 120.400 0.013 0.000 2.347 260 D HA -0.026 4.531 4.640 -0.138 0.000 0.213 260 D C -0.017 176.279 176.300 -0.005 0.000 0.985 260 D CA 0.083 54.083 54.000 0.000 0.000 0.879 260 D CB 0.205 41.004 40.800 -0.001 0.000 0.919 260 D HN 0.150 nan 8.370 nan 0.000 0.526 261 R N 1.164 121.663 120.500 -0.001 0.000 2.697 261 R HA -0.024 4.233 4.340 -0.138 0.000 0.265 261 R C 0.748 177.037 176.300 -0.019 0.000 1.009 261 R CA 0.090 56.186 56.100 -0.007 0.000 1.099 261 R CB 0.137 30.436 30.300 -0.001 0.000 0.965 261 R HN 0.034 nan 8.270 nan 0.000 0.428 262 N N -1.349 117.335 118.700 -0.026 0.000 2.753 262 N HA -0.200 4.458 4.740 -0.138 0.000 0.251 262 N C -0.658 174.822 175.510 -0.050 0.000 1.097 262 N CA 1.263 54.286 53.050 -0.045 0.000 0.786 262 N CB -1.177 37.272 38.487 -0.064 0.000 1.137 262 N HN 0.793 nan 8.380 nan 0.000 0.566 263 A N 0.120 122.918 122.820 -0.036 0.000 2.548 263 A HA 0.439 4.676 4.320 -0.138 0.000 0.247 263 A C 1.710 179.270 177.584 -0.040 0.000 1.067 263 A CA 1.310 53.326 52.037 -0.035 0.000 0.757 263 A CB -0.263 18.723 19.000 -0.024 0.000 0.996 263 A HN 1.218 nan 8.150 nan 0.000 0.504 264 G N 1.350 110.122 108.800 -0.046 0.000 2.245 264 G HA2 -0.235 3.643 3.960 -0.138 0.000 0.264 264 G HA3 -0.235 3.643 3.960 -0.138 0.000 0.264 264 G C 0.451 175.317 174.900 -0.056 0.000 0.985 264 G CA 0.361 45.433 45.100 -0.046 0.000 0.625 264 G HN 1.407 nan 8.290 nan 0.000 0.536 265 V N 1.597 121.471 119.914 -0.067 0.000 2.924 265 V HA 0.445 4.482 4.120 -0.138 0.000 0.305 265 V C 1.171 177.201 176.094 -0.107 0.000 1.073 265 V CA -0.131 62.121 62.300 -0.079 0.000 1.098 265 V CB 1.536 33.310 31.823 -0.081 0.000 1.000 265 V HN 0.318 nan 8.190 nan 0.000 0.484 266 I N 3.453 123.955 120.570 -0.113 0.000 2.342 266 I HA 0.198 4.286 4.170 -0.138 0.000 0.291 266 I C -0.009 175.980 176.117 -0.212 0.000 1.010 266 I CA -0.588 60.627 61.300 -0.141 0.000 1.308 266 I CB 1.320 39.253 38.000 -0.112 0.000 1.400 266 I HN 0.429 nan 8.210 nan 0.000 0.488 267 L N 6.583 127.637 121.223 -0.281 0.000 2.678 267 L HA -0.110 4.148 4.340 -0.138 0.000 0.285 267 L C 1.491 178.092 176.870 -0.449 0.000 1.233 267 L CA 0.866 55.434 54.840 -0.455 0.000 0.920 267 L CB 0.576 42.339 42.059 -0.493 0.000 1.176 267 L HN 0.844 nan 8.230 nan 0.000 0.495 268 A N 7.680 130.184 122.820 -0.527 0.000 1.881 268 A HA -0.198 4.039 4.320 -0.138 0.000 0.219 268 A C -0.399 176.879 177.584 -0.511 0.000 1.215 268 A CA 2.206 53.973 52.037 -0.450 0.000 0.648 268 A CB -2.162 16.577 19.000 -0.436 0.000 0.832 268 A HN 0.873 nan 8.150 nan 0.000 0.455 269 P HA -0.119 nan 4.420 nan 0.000 0.220 269 P C 1.576 178.704 177.300 -0.286 0.000 1.148 269 P CA 1.026 63.738 63.100 -0.647 0.000 0.803 269 P CB -0.182 30.989 31.700 -0.881 0.000 0.782 270 L N -0.692 120.360 121.223 -0.285 0.000 2.027 270 L HA -0.169 4.088 4.340 -0.138 0.000 0.206 270 L C 3.059 179.860 176.870 -0.114 0.000 1.074 270 L CA 1.460 56.202 54.840 -0.163 0.000 0.745 270 L CB -1.069 40.895 42.059 -0.159 0.000 0.898 270 L HN 0.009 nan 8.230 nan 0.000 0.433 271 Q N 0.713 120.434 119.800 -0.132 0.000 2.030 271 Q HA -0.270 3.987 4.340 -0.138 0.000 0.204 271 Q C 2.272 178.246 176.000 -0.044 0.000 0.986 271 Q CA 1.990 57.744 55.803 -0.082 0.000 0.843 271 Q CB -0.234 28.452 28.738 -0.088 0.000 0.904 271 Q HN 0.209 nan 8.270 nan 0.000 0.420 272 R N -0.595 119.884 120.500 -0.035 0.000 2.081 272 R HA -0.113 4.144 4.340 -0.138 0.000 0.235 272 R C 1.583 177.898 176.300 0.026 0.000 1.131 272 R CA 1.691 57.804 56.100 0.021 0.000 0.960 272 R CB -0.174 30.178 30.300 0.087 0.000 0.856 272 R HN 0.363 nan 8.270 nan 0.000 0.436 273 N N -0.573 118.134 118.700 0.011 0.000 2.354 273 N HA -0.077 4.580 4.740 -0.138 0.000 0.179 273 N C 1.449 176.969 175.510 0.017 0.000 1.021 273 N CA 1.310 54.375 53.050 0.025 0.000 0.887 273 N CB -0.182 38.320 38.487 0.026 0.000 0.974 273 N HN 0.204 nan 8.380 nan 0.000 0.437 274 T N 0.980 115.534 114.554 0.000 0.000 2.732 274 T HA 0.116 4.383 4.350 -0.138 0.000 0.261 274 T C 1.065 175.768 174.700 0.005 0.000 1.040 274 T CA 0.927 63.027 62.100 0.000 0.000 1.145 274 T CB -0.092 68.767 68.868 -0.014 0.000 0.866 274 T HN 0.295 nan 8.240 nan 0.000 0.427 275 A N 0.000 122.821 122.820 0.002 0.000 2.254 275 A HA 0.000 4.237 4.320 -0.138 0.000 0.244 275 A CA 0.000 52.041 52.037 0.006 0.000 0.836 275 A CB 0.000 19.002 19.000 0.003 0.000 0.831 275 A HN 0.000 nan 8.150 nan 0.000 0.486