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 1iho_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLIIETLPLL RQQIRRLRME GKRVALVPTM GNLHDGHMKL VDEAKARADV DATA SEQUENCE VVVSIFVNPM QFDRPEDLAR YPRTLQEDCE KLNKRKVDLV FAPSVKEIYP DATA SEQUENCE NGTETHTYVD VPGLSTMLEG ASRPGHFRGV STIVSKLFNL VQPDIACFGE DATA SEQUENCE KDFQQLALIR KMVADMGFDI EIVGVPIMRA KDGLALSSRN GYLTAEQRKI DATA SEQUENCE APGLYKVLSS IADKLQAGER DLDEIITIAG QELNEKGFRA DDIQIRDADT DATA SEQUENCE LLEVSETSKR AVILVAAWLG DARLIDNKMV EL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N 5.339 126.572 121.223 0.017 0.000 2.350 2 L HA 0.600 4.940 4.340 -0.001 0.000 0.275 2 L C -0.632 176.259 176.870 0.034 0.000 1.099 2 L CA -0.462 54.391 54.840 0.022 0.000 0.808 2 L CB 1.352 43.423 42.059 0.020 0.000 1.149 2 L HN 0.586 nan 8.230 nan 0.000 0.442 3 I N 4.199 124.792 120.570 0.037 0.000 2.411 3 I HA 0.363 4.533 4.170 -0.001 0.000 0.284 3 I C -0.690 175.465 176.117 0.062 0.000 1.012 3 I CA -0.382 60.946 61.300 0.048 0.000 1.119 3 I CB 1.498 39.516 38.000 0.030 0.000 1.261 3 I HN 0.336 nan 8.210 nan 0.000 0.448 4 I N 5.754 126.389 120.570 0.108 0.000 2.404 4 I HA 0.315 4.484 4.170 -0.001 0.000 0.293 4 I C 0.685 176.922 176.117 0.201 0.000 0.992 4 I CA -0.181 61.210 61.300 0.152 0.000 1.149 4 I CB 1.742 39.850 38.000 0.179 0.000 1.315 4 I HN 0.694 nan 8.210 nan 0.000 0.446 5 E N 2.278 122.563 120.200 0.141 0.000 2.541 5 E HA 0.062 4.411 4.350 -0.001 0.000 0.219 5 E C 0.114 176.784 176.600 0.117 0.000 0.922 5 E CA 0.143 56.582 56.400 0.066 0.000 1.095 5 E CB 1.117 30.826 29.700 0.015 0.000 1.112 5 E HN 0.780 nan 8.360 nan 0.000 0.516 6 T N -2.632 112.025 114.554 0.172 0.000 2.930 6 T HA 0.407 4.756 4.350 -0.001 0.000 0.290 6 T C 1.123 175.921 174.700 0.163 0.000 1.052 6 T CA -0.781 61.404 62.100 0.142 0.000 1.017 6 T CB 1.434 70.341 68.868 0.066 0.000 1.137 6 T HN -0.122 nan 8.240 nan 0.000 0.511 7 L N 0.331 121.617 121.223 0.104 0.000 2.027 7 L HA 0.071 4.410 4.340 -0.001 0.000 0.206 7 L C -0.616 176.242 176.870 -0.021 0.000 1.074 7 L CA 0.968 55.821 54.840 0.020 0.000 0.745 7 L CB -1.880 40.187 42.059 0.014 0.000 0.898 7 L HN 0.486 nan 8.230 nan 0.000 0.433 8 P HA -0.165 nan 4.420 nan 0.000 0.216 8 P C 1.994 179.283 177.300 -0.018 0.000 1.150 8 P CA 1.402 64.496 63.100 -0.011 0.000 0.837 8 P CB 0.070 31.770 31.700 0.000 0.000 0.786 9 L N -1.782 119.438 121.223 -0.005 0.000 2.109 9 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 9 L C 2.354 179.206 176.870 -0.030 0.000 1.086 9 L CA 0.733 55.571 54.840 -0.004 0.000 0.760 9 L CB -0.854 41.217 42.059 0.021 0.000 0.910 9 L HN 0.001 nan 8.230 nan 0.000 0.437 10 L N 0.047 121.230 121.223 -0.067 0.000 2.027 10 L HA -0.169 4.170 4.340 -0.001 0.000 0.206 10 L C 2.711 179.495 176.870 -0.143 0.000 1.074 10 L CA 1.671 56.410 54.840 -0.168 0.000 0.745 10 L CB -0.483 41.312 42.059 -0.440 0.000 0.898 10 L HN 0.062 nan 8.230 nan 0.000 0.433 11 R N -0.717 119.712 120.500 -0.119 0.000 2.139 11 R HA -0.241 4.098 4.340 -0.001 0.000 0.243 11 R C 2.318 178.584 176.300 -0.058 0.000 1.145 11 R CA 1.802 57.851 56.100 -0.085 0.000 0.976 11 R CB -0.462 29.800 30.300 -0.062 0.000 0.866 11 R HN 0.625 nan 8.270 nan 0.000 0.449 12 Q N 0.319 120.092 119.800 -0.046 0.000 2.119 12 Q HA -0.183 4.156 4.340 -0.001 0.000 0.201 12 Q C 1.866 177.846 176.000 -0.033 0.000 0.972 12 Q CA 1.204 56.988 55.803 -0.031 0.000 0.847 12 Q CB 0.234 28.959 28.738 -0.021 0.000 0.903 12 Q HN 0.263 nan 8.270 nan 0.000 0.433 13 Q N 0.020 119.795 119.800 -0.041 0.000 2.123 13 Q HA -0.085 4.254 4.340 -0.001 0.000 0.199 13 Q C 2.095 178.069 176.000 -0.043 0.000 0.966 13 Q CA 0.729 56.509 55.803 -0.037 0.000 0.845 13 Q CB 0.013 28.728 28.738 -0.038 0.000 0.907 13 Q HN 0.442 nan 8.270 nan 0.000 0.439 14 I N 0.603 121.138 120.570 -0.058 0.000 2.315 14 I HA -0.195 3.975 4.170 -0.001 0.000 0.248 14 I C 2.264 178.360 176.117 -0.036 0.000 1.117 14 I CA 1.092 62.360 61.300 -0.053 0.000 1.404 14 I CB -0.849 37.110 38.000 -0.068 0.000 1.071 14 I HN 0.194 nan 8.210 nan 0.000 0.419 15 R N 0.305 120.785 120.500 -0.033 0.000 2.091 15 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 15 R C 2.376 178.663 176.300 -0.020 0.000 1.136 15 R CA 1.362 57.447 56.100 -0.024 0.000 0.959 15 R CB -0.435 29.852 30.300 -0.022 0.000 0.856 15 R HN 0.342 nan 8.270 nan 0.000 0.437 16 R N 1.249 121.736 120.500 -0.021 0.000 2.081 16 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 16 R C 2.189 178.480 176.300 -0.016 0.000 1.131 16 R CA 1.309 57.399 56.100 -0.016 0.000 0.960 16 R CB -0.251 30.040 30.300 -0.015 0.000 0.856 16 R HN 0.186 nan 8.270 nan 0.000 0.436 17 L N 0.191 121.403 121.223 -0.019 0.000 2.141 17 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 17 L C 2.889 179.750 176.870 -0.016 0.000 1.094 17 L CA 1.250 56.080 54.840 -0.018 0.000 0.763 17 L CB -0.419 41.627 42.059 -0.021 0.000 0.908 17 L HN 0.258 nan 8.230 nan 0.000 0.437 18 R N 0.164 120.653 120.500 -0.017 0.000 2.073 18 R HA -0.213 4.126 4.340 -0.001 0.000 0.234 18 R C 2.421 178.714 176.300 -0.012 0.000 1.134 18 R CA 1.596 57.687 56.100 -0.015 0.000 0.952 18 R CB -0.231 30.060 30.300 -0.015 0.000 0.850 18 R HN 0.227 nan 8.270 nan 0.000 0.433 19 M N 1.009 120.602 119.600 -0.012 0.000 2.213 19 M HA -0.154 4.325 4.480 -0.001 0.000 0.263 19 M C 0.924 177.219 176.300 -0.009 0.000 1.062 19 M CA 1.874 57.168 55.300 -0.010 0.000 1.105 19 M CB -0.254 32.340 32.600 -0.010 0.000 1.385 19 M HN 0.217 nan 8.290 nan 0.000 0.417 20 E N -0.398 119.796 120.200 -0.010 0.000 2.427 20 E HA 0.091 4.441 4.350 -0.001 0.000 0.196 20 E C 0.829 177.424 176.600 -0.008 0.000 1.028 20 E CA 0.454 56.849 56.400 -0.008 0.000 0.864 20 E CB -0.084 29.611 29.700 -0.009 0.000 0.813 20 E HN 0.783 nan 8.360 nan 0.000 0.514 21 G N 2.186 110.981 108.800 -0.009 0.000 2.212 21 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.255 21 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.255 21 G C -0.174 174.720 174.900 -0.010 0.000 1.062 21 G CA -0.043 45.052 45.100 -0.009 0.000 0.815 21 G HN -0.050 nan 8.290 nan 0.000 0.497 22 K N 0.155 120.548 120.400 -0.011 0.000 2.156 22 K HA 0.440 4.759 4.320 -0.001 0.000 0.271 22 K C 0.792 177.384 176.600 -0.014 0.000 0.995 22 K CA -0.627 55.653 56.287 -0.012 0.000 0.890 22 K CB 1.319 33.812 32.500 -0.012 0.000 1.073 22 K HN 0.366 nan 8.250 nan 0.000 0.454 23 R N 1.038 121.529 120.500 -0.014 0.000 2.349 23 R HA 0.364 4.703 4.340 -0.001 0.000 0.299 23 R C -0.367 175.921 176.300 -0.021 0.000 1.027 23 R CA -0.638 55.451 56.100 -0.018 0.000 0.958 23 R CB 1.073 31.363 30.300 -0.017 0.000 1.047 23 R HN 0.208 nan 8.270 nan 0.000 0.468 24 V N 2.324 122.222 119.914 -0.027 0.000 2.448 24 V HA 0.497 4.616 4.120 -0.001 0.000 0.295 24 V C -0.202 175.869 176.094 -0.037 0.000 1.025 24 V CA -0.790 61.492 62.300 -0.029 0.000 0.859 24 V CB 1.657 33.461 31.823 -0.031 0.000 0.988 24 V HN 0.898 nan 8.190 nan 0.000 0.431 25 A N 5.059 127.859 122.820 -0.033 0.000 2.304 25 A HA 0.855 5.174 4.320 -0.001 0.000 0.323 25 A C -0.990 176.571 177.584 -0.038 0.000 1.195 25 A CA -0.478 51.535 52.037 -0.040 0.000 0.826 25 A CB 1.140 20.119 19.000 -0.034 0.000 1.184 25 A HN 0.831 nan 8.150 nan 0.000 0.496 26 L N 3.327 124.522 121.223 -0.046 0.000 2.307 26 L HA 0.697 5.036 4.340 -0.001 0.000 0.284 26 L C -0.955 175.861 176.870 -0.090 0.000 1.023 26 L CA -0.177 54.645 54.840 -0.030 0.000 0.810 26 L CB 1.924 43.999 42.059 0.027 0.000 1.231 26 L HN 0.359 nan 8.230 nan 0.000 0.423 27 V N 6.485 126.350 119.914 -0.081 0.000 2.284 27 V HA 0.432 4.551 4.120 -0.001 0.000 0.274 27 V C -2.267 173.770 176.094 -0.096 0.000 1.023 27 V CA -1.376 60.838 62.300 -0.143 0.000 0.808 27 V CB 0.966 32.740 31.823 -0.082 0.000 1.035 27 V HN 0.721 nan 8.190 nan 0.000 0.445 28 P HA 0.433 nan 4.420 nan 0.000 0.280 28 P C -0.134 177.183 177.300 0.030 0.000 1.244 28 P CA 0.170 63.258 63.100 -0.020 0.000 0.784 28 P CB 1.011 32.721 31.700 0.016 0.000 0.913 29 T N -0.758 113.843 114.554 0.078 0.000 2.816 29 T HA 0.515 4.864 4.350 -0.001 0.000 0.299 29 T C 0.187 174.940 174.700 0.088 0.000 1.230 29 T CA -0.807 61.353 62.100 0.101 0.000 1.007 29 T CB 1.067 69.971 68.868 0.059 0.000 1.289 29 T HN 0.149 nan 8.240 nan 0.000 0.508 30 M N 1.464 121.117 119.600 0.089 0.000 2.576 30 M HA 0.368 4.848 4.480 -0.001 0.000 0.322 30 M C 1.196 177.559 176.300 0.105 0.000 1.184 30 M CA 0.166 55.500 55.300 0.056 0.000 0.967 30 M CB -0.204 32.387 32.600 -0.015 0.000 1.372 30 M HN 1.262 nan 8.290 nan 0.000 0.509 31 G N 1.945 110.760 108.800 0.025 0.000 2.593 31 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.237 31 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.237 31 G C 0.127 174.978 174.900 -0.081 0.000 1.312 31 G CA 0.083 45.159 45.100 -0.039 0.000 0.896 31 G HN 0.755 nan 8.290 nan 0.000 0.574 32 N N -1.215 117.446 118.700 -0.066 0.000 2.738 32 N HA -0.174 4.565 4.740 -0.001 0.000 0.249 32 N C 0.409 175.838 175.510 -0.135 0.000 1.047 32 N CA 0.409 53.423 53.050 -0.060 0.000 0.707 32 N CB -1.107 37.358 38.487 -0.036 0.000 0.937 32 N HN 0.757 nan 8.380 nan 0.000 0.545 33 L N 1.167 122.232 121.223 -0.264 0.000 2.461 33 L HA 0.236 4.576 4.340 -0.001 0.000 0.272 33 L C 0.899 177.721 176.870 -0.079 0.000 1.197 33 L CA 0.113 54.692 54.840 -0.434 0.000 0.836 33 L CB 0.425 42.289 42.059 -0.324 0.000 1.105 33 L HN 0.391 nan 8.230 nan 0.000 0.477 34 H N -1.718 117.421 119.070 0.115 0.000 2.960 34 H HA 0.348 4.903 4.556 -0.001 0.000 0.303 34 H C -0.232 175.187 175.328 0.152 0.000 1.412 34 H CA -0.938 55.191 56.048 0.135 0.000 1.227 34 H CB 0.457 30.301 29.762 0.136 0.000 1.912 34 H HN 0.336 nan 8.280 nan 0.000 0.583 35 D N 0.142 120.705 120.400 0.272 0.000 2.149 35 D HA -0.073 4.566 4.640 -0.001 0.000 0.198 35 D C 2.277 178.654 176.300 0.127 0.000 0.990 35 D CA 1.884 55.977 54.000 0.154 0.000 0.839 35 D CB -0.753 40.117 40.800 0.117 0.000 0.948 35 D HN 0.782 nan 8.370 nan 0.000 0.460 36 G N -0.446 108.476 108.800 0.202 0.000 2.432 36 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.219 36 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.219 36 G C 1.253 176.092 174.900 -0.101 0.000 1.135 36 G CA 0.741 45.877 45.100 0.059 0.000 0.767 36 G HN 0.368 nan 8.290 nan 0.000 0.550 37 H N -0.357 118.610 119.070 -0.172 0.000 2.389 37 H HA 0.077 4.633 4.556 -0.001 0.000 0.299 37 H C 2.654 177.935 175.328 -0.079 0.000 1.081 37 H CA 1.264 57.216 56.048 -0.160 0.000 1.345 37 H CB 0.035 29.646 29.762 -0.252 0.000 1.393 37 H HN 0.152 nan 8.280 nan 0.000 0.520 38 M N 0.457 120.097 119.600 0.066 0.000 2.279 38 M HA -0.133 4.347 4.480 -0.001 0.000 0.264 38 M C 2.093 178.405 176.300 0.020 0.000 1.062 38 M CA 1.285 56.607 55.300 0.038 0.000 1.099 38 M CB -0.590 32.033 32.600 0.037 0.000 1.394 38 M HN 0.240 nan 8.290 nan 0.000 0.426 39 K N 0.664 121.072 120.400 0.013 0.000 2.103 39 K HA -0.060 4.259 4.320 -0.001 0.000 0.204 39 K C 1.962 178.560 176.600 -0.005 0.000 1.052 39 K CA 0.713 57.002 56.287 0.003 0.000 0.945 39 K CB 0.051 32.551 32.500 0.001 0.000 0.722 39 K HN 0.277 nan 8.250 nan 0.000 0.443 40 L N 0.634 121.848 121.223 -0.015 0.000 2.042 40 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 40 L C 2.378 179.238 176.870 -0.018 0.000 1.076 40 L CA 1.035 55.861 54.840 -0.023 0.000 0.749 40 L CB -0.525 41.510 42.059 -0.040 0.000 0.893 40 L HN 0.038 nan 8.230 nan 0.000 0.432 41 V N -0.187 119.724 119.914 -0.006 0.000 2.343 41 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 41 V C 2.115 178.207 176.094 -0.004 0.000 1.051 41 V CA 1.891 64.189 62.300 -0.005 0.000 1.036 41 V CB -0.544 31.282 31.823 0.005 0.000 0.654 41 V HN 0.428 nan 8.190 nan 0.000 0.451 42 D N -0.348 120.052 120.400 0.000 0.000 2.144 42 D HA -0.177 4.462 4.640 -0.001 0.000 0.199 42 D C 2.182 178.481 176.300 -0.001 0.000 0.984 42 D CA 1.306 55.307 54.000 0.001 0.000 0.834 42 D CB -0.116 40.686 40.800 0.004 0.000 0.955 42 D HN 0.473 nan 8.370 nan 0.000 0.465 43 E N 0.721 120.920 120.200 -0.003 0.000 2.106 43 E HA -0.035 4.314 4.350 -0.001 0.000 0.192 43 E C 1.884 178.480 176.600 -0.006 0.000 0.984 43 E CA 1.134 57.533 56.400 -0.002 0.000 0.806 43 E CB -0.222 29.478 29.700 0.001 0.000 0.750 43 E HN 0.156 nan 8.360 nan 0.000 0.458 44 A N 0.994 123.806 122.820 -0.013 0.000 1.877 44 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 44 A C 2.031 179.608 177.584 -0.012 0.000 1.186 44 A CA 1.768 53.795 52.037 -0.018 0.000 0.620 44 A CB -0.445 18.538 19.000 -0.027 0.000 0.822 44 A HN 0.189 nan 8.150 nan 0.000 0.443 45 K N -0.291 120.104 120.400 -0.008 0.000 2.152 45 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 45 K C 2.010 178.607 176.600 -0.004 0.000 1.048 45 K CA 1.149 57.433 56.287 -0.006 0.000 0.933 45 K CB -0.285 32.214 32.500 -0.003 0.000 0.721 45 K HN 0.459 nan 8.250 nan 0.000 0.447 46 A N 0.924 123.742 122.820 -0.003 0.000 2.169 46 A HA -0.023 4.297 4.320 -0.001 0.000 0.212 46 A C 1.709 179.292 177.584 -0.002 0.000 1.153 46 A CA 0.669 52.706 52.037 -0.001 0.000 0.756 46 A CB 0.003 19.004 19.000 0.001 0.000 0.813 46 A HN 0.173 nan 8.150 nan 0.000 0.471 47 R N -1.442 119.055 120.500 -0.004 0.000 2.365 47 R HA 0.492 4.831 4.340 -0.001 0.000 0.223 47 R C 0.152 176.447 176.300 -0.008 0.000 0.899 47 R CA 0.623 56.720 56.100 -0.005 0.000 1.059 47 R CB 0.592 30.889 30.300 -0.004 0.000 1.086 47 R HN 0.405 nan 8.270 nan 0.000 0.522 48 A N -0.297 122.517 122.820 -0.010 0.000 2.594 48 A HA 0.313 4.632 4.320 -0.001 0.000 0.291 48 A C -0.672 176.906 177.584 -0.010 0.000 1.105 48 A CA -0.787 51.242 52.037 -0.012 0.000 0.694 48 A CB 1.293 20.282 19.000 -0.018 0.000 1.291 48 A HN -0.069 nan 8.150 nan 0.000 0.410 49 D N -0.499 119.895 120.400 -0.011 0.000 2.123 49 D HA 0.055 4.695 4.640 -0.001 0.000 0.200 49 D C 0.324 176.619 176.300 -0.009 0.000 0.976 49 D CA 1.809 55.804 54.000 -0.009 0.000 0.831 49 D CB 0.195 40.990 40.800 -0.009 0.000 0.974 49 D HN 0.210 nan 8.370 nan 0.000 0.469 50 V N 1.012 120.919 119.914 -0.011 0.000 2.709 50 V HA 0.288 4.408 4.120 -0.001 0.000 0.308 50 V C -0.301 175.786 176.094 -0.012 0.000 1.062 50 V CA -0.787 61.507 62.300 -0.010 0.000 0.901 50 V CB 2.891 34.706 31.823 -0.012 0.000 1.003 50 V HN -0.255 nan 8.190 nan 0.000 0.425 51 V N 5.095 125.004 119.914 -0.008 0.000 2.417 51 V HA 0.510 4.629 4.120 -0.001 0.000 0.291 51 V C -0.294 175.799 176.094 -0.002 0.000 1.024 51 V CA -0.623 61.672 62.300 -0.009 0.000 0.861 51 V CB 1.845 33.664 31.823 -0.007 0.000 0.985 51 V HN 0.583 nan 8.190 nan 0.000 0.436 52 V N 5.777 125.691 119.914 -0.001 0.000 2.370 52 V HA 0.472 4.591 4.120 -0.001 0.000 0.283 52 V C -0.168 175.940 176.094 0.025 0.000 1.023 52 V CA -0.517 61.791 62.300 0.015 0.000 0.857 52 V CB 1.881 33.710 31.823 0.009 0.000 0.985 52 V HN 0.622 nan 8.190 nan 0.000 0.443 53 V N 4.514 124.453 119.914 0.042 0.000 2.417 53 V HA 0.529 4.648 4.120 -0.001 0.000 0.291 53 V C 0.254 176.401 176.094 0.088 0.000 1.024 53 V CA -0.437 61.889 62.300 0.044 0.000 0.861 53 V CB 2.054 33.891 31.823 0.024 0.000 0.985 53 V HN 0.979 nan 8.190 nan 0.000 0.436 54 S N 5.487 121.248 115.700 0.101 0.000 2.525 54 S HA 0.811 5.280 4.470 -0.001 0.000 0.290 54 S C -0.729 173.919 174.600 0.081 0.000 1.152 54 S CA -0.652 57.634 58.200 0.143 0.000 1.072 54 S CB 1.409 64.743 63.200 0.222 0.000 1.027 54 S HN 0.514 nan 8.310 nan 0.000 0.500 55 I N 3.271 123.869 120.570 0.047 0.000 2.448 55 I HA 0.520 4.690 4.170 -0.001 0.000 0.281 55 I C -1.415 174.759 176.117 0.095 0.000 1.027 55 I CA -0.421 60.904 61.300 0.042 0.000 1.111 55 I CB 1.280 39.283 38.000 0.005 0.000 1.236 55 I HN 0.715 nan 8.210 nan 0.000 0.452 56 F N 6.892 126.798 119.950 -0.073 0.000 2.722 56 F HA 0.394 4.920 4.527 -0.001 0.000 0.336 56 F C -1.257 174.518 175.800 -0.041 0.000 1.216 56 F CA -0.728 57.218 58.000 -0.091 0.000 1.065 56 F CB 1.311 40.235 39.000 -0.127 0.000 1.325 56 F HN -0.014 nan 8.300 nan 0.000 0.524 57 V N 5.405 124.937 119.914 -0.635 0.000 2.338 57 V HA 0.141 4.261 4.120 -0.001 0.000 0.255 57 V C 0.132 175.654 176.094 -0.953 0.000 1.082 57 V CA -0.460 61.486 62.300 -0.589 0.000 0.951 57 V CB 0.284 31.866 31.823 -0.402 0.000 1.102 57 V HN 0.652 nan 8.190 nan 0.000 0.489 58 N N 7.805 126.118 118.700 -0.646 0.000 2.399 58 N HA 0.216 4.955 4.740 -0.001 0.000 0.259 58 N C -1.530 173.946 175.510 -0.057 0.000 1.160 58 N CA -1.910 50.910 53.050 -0.383 0.000 0.946 58 N CB 1.539 40.039 38.487 0.022 0.000 1.156 58 N HN 0.206 nan 8.380 nan 0.000 0.489 59 P HA -0.129 nan 4.420 nan 0.000 0.219 59 P C 1.400 178.692 177.300 -0.014 0.000 1.146 59 P CA 1.091 64.139 63.100 -0.086 0.000 0.808 59 P CB 0.143 31.746 31.700 -0.162 0.000 0.779 60 M N -0.420 119.132 119.600 -0.080 0.000 2.549 60 M HA -0.143 4.336 4.480 -0.001 0.000 0.260 60 M C 1.347 177.615 176.300 -0.053 0.000 1.076 60 M CA 1.436 56.670 55.300 -0.110 0.000 1.090 60 M CB -0.234 32.292 32.600 -0.122 0.000 1.418 60 M HN 0.009 nan 8.290 nan 0.000 0.486 61 Q N -1.225 118.568 119.800 -0.011 0.000 2.175 61 Q HA 0.184 4.524 4.340 -0.001 0.000 0.225 61 Q C -0.926 175.002 176.000 -0.121 0.000 0.837 61 Q CA -0.290 55.447 55.803 -0.109 0.000 1.032 61 Q CB 0.149 28.727 28.738 -0.268 0.000 1.137 61 Q HN 0.217 nan 8.270 nan 0.000 0.483 62 F N 1.203 121.107 119.950 -0.077 0.000 2.458 62 F HA 0.300 4.826 4.527 -0.001 0.000 0.336 62 F C 0.749 176.504 175.800 -0.074 0.000 1.114 62 F CA -0.745 57.205 58.000 -0.083 0.000 0.987 62 F CB 1.859 40.789 39.000 -0.116 0.000 1.130 62 F HN -0.052 nan 8.300 nan 0.000 0.458 63 D N 1.658 122.088 120.400 0.050 0.000 2.084 63 D HA -0.009 4.630 4.640 -0.001 0.000 0.196 63 D C 1.290 177.610 176.300 0.033 0.000 0.985 63 D CA 1.147 55.150 54.000 0.004 0.000 0.826 63 D CB 0.082 40.858 40.800 -0.041 0.000 0.978 63 D HN 0.510 nan 8.370 nan 0.000 0.456 64 R N 0.181 120.722 120.500 0.068 0.000 2.807 64 R HA 0.447 4.786 4.340 -0.001 0.000 0.276 64 R C -2.216 174.108 176.300 0.040 0.000 0.979 64 R CA -1.358 54.765 56.100 0.040 0.000 0.928 64 R CB 0.161 nan 30.300 nan 0.000 1.191 64 R HN -0.150 nan 8.270 nan 0.000 0.471 65 P HA -0.202 nan 4.420 nan 0.000 0.216 65 P C 1.726 178.998 177.300 -0.047 0.000 1.154 65 P CA 2.502 65.575 63.100 -0.045 0.000 0.865 65 P CB 0.204 31.880 31.700 -0.040 0.000 0.789 66 E N 0.447 120.640 120.200 -0.013 0.000 2.033 66 E HA -0.295 4.054 4.350 -0.001 0.000 0.199 66 E C 1.694 178.301 176.600 0.013 0.000 1.011 66 E CA 2.181 58.579 56.400 -0.004 0.000 0.815 66 E CB -2.013 nan 29.700 nan 0.000 0.755 66 E HN 0.348 nan 8.360 nan 0.000 0.451 67 D N -0.376 120.068 120.400 0.074 0.000 2.218 67 D HA -0.061 4.578 4.640 -0.001 0.000 0.204 67 D C 1.858 178.219 176.300 0.102 0.000 0.976 67 D CA 1.110 55.223 54.000 0.188 0.000 0.853 67 D CB -0.140 40.845 40.800 0.308 0.000 0.939 67 D HN 0.400 nan 8.370 nan 0.000 0.481 68 L N 0.633 121.721 121.223 -0.224 0.000 2.034 68 L HA 0.101 4.441 4.340 -0.001 0.000 0.203 68 L C 2.093 178.717 176.870 -0.410 0.000 1.074 68 L CA 1.636 55.967 54.840 -0.848 0.000 0.748 68 L CB -0.973 40.635 42.059 -0.753 0.000 0.905 68 L HN -0.011 nan 8.230 nan 0.000 0.439 69 A N 0.008 122.696 122.820 -0.220 0.000 1.927 69 A HA -0.287 4.033 4.320 -0.001 0.000 0.220 69 A C 2.531 180.075 177.584 -0.068 0.000 1.185 69 A CA 2.770 54.733 52.037 -0.124 0.000 0.639 69 A CB -1.071 17.880 19.000 -0.082 0.000 0.820 69 A HN 0.539 nan 8.150 nan 0.000 0.451 70 R N -1.944 118.537 120.500 -0.031 0.000 2.297 70 R HA 0.181 4.520 4.340 -0.001 0.000 0.197 70 R C 0.792 177.113 176.300 0.035 0.000 0.943 70 R CA 0.560 56.663 56.100 0.004 0.000 1.038 70 R CB -1.264 29.048 30.300 0.019 0.000 0.957 70 R HN 0.630 nan 8.270 nan 0.000 0.484 71 Y N 2.292 122.549 120.300 -0.071 0.000 2.610 71 Y HA 0.228 4.777 4.550 -0.001 0.000 0.332 71 Y C -1.887 173.993 175.900 -0.032 0.000 1.201 71 Y CA -2.431 55.662 58.100 -0.012 0.000 1.465 71 Y CB 1.048 39.499 38.460 -0.015 0.000 1.283 71 Y HN 0.144 nan 8.280 nan 0.000 0.563 72 P HA 0.143 nan 4.420 nan 0.000 0.271 72 P C -1.368 175.912 177.300 -0.034 0.000 1.226 72 P CA 0.163 63.162 63.100 -0.168 0.000 0.765 72 P CB 0.515 32.069 31.700 -0.244 0.000 0.835 73 R N 1.937 122.434 120.500 -0.004 0.000 2.360 73 R HA 0.507 4.846 4.340 -0.001 0.000 0.318 73 R C -0.012 176.284 176.300 -0.007 0.000 0.950 73 R CA -0.465 55.644 56.100 0.016 0.000 0.837 73 R CB 1.111 31.418 30.300 0.011 0.000 1.165 73 R HN 0.439 nan 8.270 nan 0.000 0.458 74 T N 0.060 114.610 114.554 -0.008 0.000 3.866 74 T HA 0.061 4.410 4.350 -0.001 0.000 0.241 74 T C 0.706 175.397 174.700 -0.015 0.000 1.017 74 T CA -0.491 61.600 62.100 -0.016 0.000 1.300 74 T CB 0.204 69.059 68.868 -0.023 0.000 0.968 74 T HN 0.319 nan 8.240 nan 0.000 0.595 75 L N 1.526 122.743 121.223 -0.011 0.000 2.012 75 L HA -0.062 4.277 4.340 -0.001 0.000 0.210 75 L C 2.661 179.524 176.870 -0.012 0.000 1.073 75 L CA 2.121 56.954 54.840 -0.012 0.000 0.748 75 L CB -0.481 41.573 42.059 -0.009 0.000 0.891 75 L HN 0.621 nan 8.230 nan 0.000 0.431 76 Q N -0.546 119.249 119.800 -0.009 0.000 2.050 76 Q HA -0.251 4.088 4.340 -0.001 0.000 0.202 76 Q C 1.960 177.955 176.000 -0.008 0.000 0.980 76 Q CA 2.212 58.010 55.803 -0.007 0.000 0.840 76 Q CB -0.178 28.556 28.738 -0.006 0.000 0.898 76 Q HN 0.709 nan 8.270 nan 0.000 0.424 77 E N 0.285 120.479 120.200 -0.010 0.000 2.152 77 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 77 E C 1.706 178.297 176.600 -0.015 0.000 0.983 77 E CA 0.927 57.321 56.400 -0.010 0.000 0.818 77 E CB 0.049 29.743 29.700 -0.010 0.000 0.758 77 E HN 0.429 nan 8.360 nan 0.000 0.467 78 D N 0.722 121.108 120.400 -0.023 0.000 2.092 78 D HA -0.150 4.489 4.640 -0.001 0.000 0.193 78 D C 2.007 178.294 176.300 -0.023 0.000 0.994 78 D CA 0.935 54.914 54.000 -0.036 0.000 0.828 78 D CB -0.527 40.246 40.800 -0.046 0.000 0.963 78 D HN 0.201 nan 8.370 nan 0.000 0.450 79 C N 0.876 120.168 119.300 -0.014 0.000 2.422 79 C HA -0.091 4.368 4.460 -0.001 0.000 0.279 79 C C 2.951 177.939 174.990 -0.003 0.000 1.305 79 C CA 1.367 60.381 59.018 -0.006 0.000 1.757 79 C CB -1.165 26.574 27.740 -0.002 0.000 1.962 79 C HN 0.550 nan 8.230 nan 0.000 0.499 80 E N 1.061 121.259 120.200 -0.004 0.000 2.150 80 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 80 E C 1.867 178.467 176.600 -0.000 0.000 0.985 80 E CA 1.336 57.735 56.400 -0.001 0.000 0.814 80 E CB -0.509 29.190 29.700 -0.001 0.000 0.752 80 E HN 0.764 nan 8.360 nan 0.000 0.466 81 K N -0.283 120.115 120.400 -0.003 0.000 2.062 81 K HA 0.112 4.431 4.320 -0.001 0.000 0.205 81 K C 2.381 178.982 176.600 0.001 0.000 1.051 81 K CA 1.166 57.453 56.287 0.000 0.000 0.941 81 K CB -0.145 32.353 32.500 -0.003 0.000 0.719 81 K HN 0.315 nan 8.250 nan 0.000 0.440 82 L N 1.356 122.577 121.223 -0.003 0.000 2.141 82 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 82 L C 2.406 179.279 176.870 0.004 0.000 1.094 82 L CA 0.900 55.740 54.840 0.001 0.000 0.763 82 L CB -0.570 41.488 42.059 -0.001 0.000 0.908 82 L HN 0.347 nan 8.230 nan 0.000 0.437 83 N N 0.831 119.533 118.700 0.004 0.000 2.120 83 N HA -0.235 4.504 4.740 -0.001 0.000 0.188 83 N C 2.035 177.548 175.510 0.005 0.000 1.024 83 N CA 1.855 54.908 53.050 0.005 0.000 0.852 83 N CB 0.122 38.612 38.487 0.004 0.000 1.003 83 N HN 0.298 nan 8.380 nan 0.000 0.424 84 K N 1.087 121.490 120.400 0.005 0.000 2.283 84 K HA -0.045 4.274 4.320 -0.001 0.000 0.202 84 K C 2.008 178.612 176.600 0.006 0.000 1.048 84 K CA 1.142 57.432 56.287 0.005 0.000 0.948 84 K CB -0.402 32.102 32.500 0.006 0.000 0.742 84 K HN 0.135 nan 8.250 nan 0.000 0.458 85 R N -0.448 120.056 120.500 0.006 0.000 2.310 85 R HA 0.045 4.384 4.340 -0.001 0.000 0.202 85 R C 0.039 176.342 176.300 0.005 0.000 0.933 85 R CA 0.627 56.731 56.100 0.006 0.000 1.054 85 R CB -0.210 30.094 30.300 0.007 0.000 0.985 85 R HN 0.238 nan 8.270 nan 0.000 0.489 86 K N -1.437 118.966 120.400 0.004 0.000 3.167 86 K HA -0.105 4.214 4.320 -0.001 0.000 0.272 86 K C -0.241 176.362 176.600 0.003 0.000 1.137 86 K CA 0.775 57.064 56.287 0.004 0.000 0.800 86 K CB -3.076 29.425 32.500 0.003 0.000 1.253 86 K HN 0.129 nan 8.250 nan 0.000 0.497 87 V N 1.157 121.074 119.914 0.005 0.000 2.655 87 V HA 0.038 4.157 4.120 -0.001 0.000 0.300 87 V C 1.618 177.716 176.094 0.007 0.000 1.044 87 V CA 0.628 62.931 62.300 0.005 0.000 1.095 87 V CB 1.227 33.054 31.823 0.007 0.000 0.952 87 V HN 0.537 nan 8.190 nan 0.000 0.485 88 D N 3.177 123.580 120.400 0.006 0.000 2.183 88 D HA 0.182 4.821 4.640 -0.001 0.000 0.205 88 D C 0.172 176.479 176.300 0.011 0.000 0.962 88 D CA 0.708 54.712 54.000 0.006 0.000 0.849 88 D CB 0.393 41.194 40.800 0.001 0.000 0.978 88 D HN 0.356 nan 8.370 nan 0.000 0.488 89 L N 0.489 121.723 121.223 0.017 0.000 2.493 89 L HA 0.426 4.765 4.340 -0.001 0.000 0.265 89 L C -1.870 175.030 176.870 0.050 0.000 0.954 89 L CA -0.789 54.069 54.840 0.030 0.000 0.844 89 L CB 2.109 44.180 42.059 0.020 0.000 1.302 89 L HN -0.298 nan 8.230 nan 0.000 0.405 90 V N 4.438 124.392 119.914 0.067 0.000 2.384 90 V HA 0.374 4.493 4.120 -0.001 0.000 0.287 90 V C -0.729 175.461 176.094 0.160 0.000 1.020 90 V CA -0.417 61.935 62.300 0.087 0.000 0.850 90 V CB 1.549 33.401 31.823 0.049 0.000 0.987 90 V HN 0.516 nan 8.190 nan 0.000 0.436 91 F N 5.236 125.184 119.950 -0.003 0.000 2.361 91 F HA 0.729 5.255 4.527 -0.001 0.000 0.364 91 F C 0.338 176.140 175.800 0.002 0.000 1.120 91 F CA -1.384 56.610 58.000 -0.010 0.000 1.102 91 F CB 0.998 39.985 39.000 -0.023 0.000 1.183 91 F HN 0.500 nan 8.300 nan 0.000 0.476 92 A N 8.902 131.538 122.820 -0.306 0.000 3.030 92 A HA 0.498 4.817 4.320 -0.001 0.000 0.335 92 A C -2.822 174.533 177.584 -0.381 0.000 1.089 92 A CA -1.253 50.602 52.037 -0.303 0.000 0.807 92 A CB -0.348 18.594 19.000 -0.097 0.000 1.099 92 A HN 0.483 nan 8.150 nan 0.000 0.474 93 P HA 0.288 nan 4.420 nan 0.000 0.276 93 P C 0.338 177.540 177.300 -0.163 0.000 1.252 93 P CA 0.025 62.833 63.100 -0.486 0.000 0.802 93 P CB 1.403 32.626 31.700 -0.796 0.000 1.035 94 S N -0.054 115.601 115.700 -0.076 0.000 2.645 94 S HA 0.132 4.602 4.470 -0.001 0.000 0.266 94 S C 1.410 176.089 174.600 0.131 0.000 1.258 94 S CA -0.601 57.628 58.200 0.048 0.000 0.990 94 S CB 0.158 63.373 63.200 0.025 0.000 0.967 94 S HN 0.195 nan 8.310 nan 0.000 0.556 95 V N 2.093 122.146 119.914 0.231 0.000 2.407 95 V HA -0.092 4.028 4.120 -0.001 0.000 0.248 95 V C 3.151 179.361 176.094 0.193 0.000 1.055 95 V CA 2.499 64.989 62.300 0.317 0.000 1.049 95 V CB -1.815 30.143 31.823 0.225 0.000 0.662 95 V HN 1.030 nan 8.190 nan 0.000 0.455 96 K N -0.017 120.449 120.400 0.110 0.000 2.217 96 K HA -0.159 4.160 4.320 -0.001 0.000 0.202 96 K C 1.929 178.558 176.600 0.048 0.000 1.051 96 K CA 1.565 57.904 56.287 0.087 0.000 0.952 96 K CB -0.436 32.101 32.500 0.061 0.000 0.736 96 K HN 0.562 nan 8.250 nan 0.000 0.453 97 E N 0.276 120.477 120.200 0.002 0.000 2.072 97 E HA -0.063 4.286 4.350 -0.001 0.000 0.191 97 E C 1.757 178.299 176.600 -0.097 0.000 0.985 97 E CA 1.218 57.596 56.400 -0.037 0.000 0.801 97 E CB 0.031 29.698 29.700 -0.056 0.000 0.750 97 E HN 0.456 nan 8.360 nan 0.000 0.452 98 I N -0.562 119.876 120.570 -0.221 0.000 2.400 98 I HA -0.114 4.056 4.170 -0.001 0.000 0.248 98 I C 0.447 176.319 176.117 -0.408 0.000 1.109 98 I CA 1.021 62.041 61.300 -0.466 0.000 1.425 98 I CB -0.506 36.919 38.000 -0.958 0.000 1.094 98 I HN 0.091 nan 8.210 nan 0.000 0.425 99 Y N 1.707 122.024 120.300 0.028 0.000 2.495 99 Y HA 0.281 4.831 4.550 -0.001 0.000 0.362 99 Y C -1.457 174.493 175.900 0.084 0.000 0.956 99 Y CA -1.593 56.547 58.100 0.067 0.000 1.127 99 Y CB 0.291 38.769 38.460 0.030 0.000 1.173 99 Y HN 0.031 nan 8.280 nan 0.000 0.639 100 P HA -0.143 nan 4.420 nan 0.000 0.219 100 P C -0.090 177.285 177.300 0.126 0.000 1.146 100 P CA 1.502 64.678 63.100 0.128 0.000 0.808 100 P CB 0.311 32.066 31.700 0.092 0.000 0.779 101 N N -0.740 118.057 118.700 0.163 0.000 2.238 101 N HA 0.360 5.099 4.740 -0.001 0.000 0.222 101 N C 0.566 176.152 175.510 0.127 0.000 1.133 101 N CA 0.346 53.471 53.050 0.126 0.000 0.854 101 N CB 0.571 39.127 38.487 0.115 0.000 1.041 101 N HN 0.115 nan 8.380 nan 0.000 0.510 102 G N 0.356 109.243 108.800 0.144 0.000 2.756 102 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.678 102 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.678 102 G C 0.694 175.613 174.900 0.033 0.000 1.349 102 G CA -0.085 45.058 45.100 0.072 0.000 0.847 102 G HN 0.211 nan 8.290 nan 0.000 0.548 103 T N -4.077 110.380 114.554 -0.160 0.000 3.051 103 T HA 0.446 4.796 4.350 -0.001 0.000 0.255 103 T C 2.271 176.939 174.700 -0.054 0.000 1.085 103 T CA 1.880 63.806 62.100 -0.290 0.000 1.109 103 T CB -0.092 68.458 68.868 -0.530 0.000 0.921 103 T HN 1.774 nan 8.240 nan 0.000 0.488 104 E N 2.095 122.283 120.200 -0.020 0.000 2.150 104 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 104 E C 2.105 178.752 176.600 0.077 0.000 0.985 104 E CA 1.637 58.044 56.400 0.011 0.000 0.814 104 E CB -1.353 28.348 29.700 0.001 0.000 0.752 104 E HN 0.873 nan 8.360 nan 0.000 0.466 105 T N -2.900 111.718 114.554 0.107 0.000 3.134 105 T HA 0.125 4.475 4.350 -0.001 0.000 0.260 105 T C 0.567 175.369 174.700 0.171 0.000 1.027 105 T CA -0.216 61.959 62.100 0.124 0.000 0.913 105 T CB -0.336 68.583 68.868 0.086 0.000 1.046 105 T HN 0.487 nan 8.240 nan 0.000 0.553 106 H N 2.121 121.268 119.070 0.128 0.000 2.652 106 H HA 0.231 4.786 4.556 -0.001 0.000 0.349 106 H C -0.188 175.260 175.328 0.201 0.000 1.099 106 H CA 0.296 56.448 56.048 0.175 0.000 1.417 106 H CB 0.919 30.834 29.762 0.256 0.000 1.457 106 H HN 0.156 nan 8.280 nan 0.000 0.568 107 T N 5.874 120.420 114.554 -0.013 0.000 2.946 107 T HA 0.015 4.364 4.350 -0.001 0.000 0.312 107 T C -0.406 174.472 174.700 0.296 0.000 1.066 107 T CA 0.700 62.822 62.100 0.036 0.000 1.138 107 T CB -0.354 68.451 68.868 -0.104 0.000 1.014 107 T HN 0.513 nan 8.240 nan 0.000 0.544 108 Y N -0.472 119.911 120.300 0.138 0.000 2.609 108 Y HA 0.763 5.313 4.550 -0.001 0.000 0.342 108 Y C -1.272 174.688 175.900 0.099 0.000 1.058 108 Y CA -1.702 56.485 58.100 0.145 0.000 1.055 108 Y CB 0.948 39.477 38.460 0.116 0.000 1.292 108 Y HN 0.286 nan 8.280 nan 0.000 0.476 109 V N 2.464 122.543 119.914 0.276 0.000 2.444 109 V HA 0.373 4.492 4.120 -0.001 0.000 0.294 109 V C -1.108 175.130 176.094 0.240 0.000 1.022 109 V CA -0.582 61.827 62.300 0.182 0.000 0.850 109 V CB 1.301 33.214 31.823 0.150 0.000 0.992 109 V HN 0.886 nan 8.190 nan 0.000 0.426 110 D N 3.111 123.634 120.400 0.204 0.000 2.646 110 D HA 0.479 5.118 4.640 -0.001 0.000 0.245 110 D C -1.296 175.066 176.300 0.103 0.000 1.099 110 D CA -0.272 53.834 54.000 0.178 0.000 0.849 110 D CB 2.835 43.778 40.800 0.238 0.000 1.448 110 D HN 0.304 nan 8.370 nan 0.000 0.489 111 V N 5.174 125.130 119.914 0.070 0.000 2.294 111 V HA 0.286 4.405 4.120 -0.001 0.000 0.272 111 V C -2.085 174.022 176.094 0.021 0.000 1.027 111 V CA -1.520 60.800 62.300 0.034 0.000 0.823 111 V CB 1.058 32.881 31.823 0.000 0.000 1.030 111 V HN 0.442 nan 8.190 nan 0.000 0.457 112 P HA 0.254 nan 4.420 nan 0.000 0.267 112 P C 1.120 178.420 177.300 -0.000 0.000 1.200 112 P CA 1.498 64.610 63.100 0.020 0.000 0.772 112 P CB 0.817 32.531 31.700 0.022 0.000 0.855 113 G N 1.351 110.151 108.800 0.001 0.000 5.155 113 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.239 113 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.239 113 G C 1.120 175.997 174.900 -0.039 0.000 1.409 113 G CA 0.342 45.435 45.100 -0.011 0.000 0.927 113 G HN 0.484 nan 8.290 nan 0.000 0.710 114 L N 2.211 123.391 121.223 -0.072 0.000 2.127 114 L HA -0.052 4.287 4.340 -0.001 0.000 0.211 114 L C 3.169 179.904 176.870 -0.225 0.000 1.089 114 L CA 2.329 57.075 54.840 -0.157 0.000 0.757 114 L CB -0.507 41.442 42.059 -0.184 0.000 0.899 114 L HN 0.673 nan 8.230 nan 0.000 0.434 115 S N -1.997 113.637 115.700 -0.110 0.000 2.489 115 S HA -0.076 4.393 4.470 -0.001 0.000 0.228 115 S C 1.616 176.282 174.600 0.109 0.000 0.995 115 S CA 0.932 59.124 58.200 -0.012 0.000 0.934 115 S CB -0.358 62.887 63.200 0.076 0.000 0.771 115 S HN 0.552 nan 8.310 nan 0.000 0.522 116 T N -0.356 114.224 114.554 0.043 0.000 3.003 116 T HA 0.417 4.766 4.350 -0.001 0.000 0.261 116 T C 0.631 175.364 174.700 0.055 0.000 1.003 116 T CA -0.485 61.657 62.100 0.070 0.000 0.917 116 T CB -0.288 68.608 68.868 0.046 0.000 1.084 116 T HN 0.579 nan 8.240 nan 0.000 0.522 117 M N 1.272 120.885 119.600 0.023 0.000 2.283 117 M HA 0.594 5.073 4.480 -0.001 0.000 0.314 117 M C 0.377 176.704 176.300 0.046 0.000 1.153 117 M CA -0.776 54.538 55.300 0.024 0.000 1.084 117 M CB 0.817 33.419 32.600 0.002 0.000 1.468 117 M HN 0.039 nan 8.290 nan 0.000 0.474 118 L N -1.572 119.684 121.223 0.056 0.000 5.531 118 L HA -0.386 3.953 4.340 -0.001 0.000 0.053 118 L C 1.816 178.743 176.870 0.095 0.000 2.831 118 L CA 1.796 56.682 54.840 0.077 0.000 1.552 118 L CB -1.455 40.656 42.059 0.086 0.000 2.889 118 L HN 1.004 nan 8.230 nan 0.000 0.964 119 E N 0.384 120.660 120.200 0.127 0.000 2.204 119 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 119 E C 1.795 178.508 176.600 0.189 0.000 0.990 119 E CA 1.244 57.725 56.400 0.135 0.000 0.821 119 E CB -0.207 29.582 29.700 0.148 0.000 0.750 119 E HN 0.644 nan 8.360 nan 0.000 0.477 120 G N 0.615 109.613 108.800 0.330 0.000 2.422 120 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 120 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 120 G C 1.634 176.626 174.900 0.152 0.000 1.140 120 G CA 0.670 45.982 45.100 0.354 0.000 0.775 120 G HN 0.394 nan 8.290 nan 0.000 0.545 121 A N 1.183 124.063 122.820 0.100 0.000 1.933 121 A HA -0.010 4.310 4.320 -0.001 0.000 0.218 121 A C 2.582 180.187 177.584 0.035 0.000 1.175 121 A CA 2.418 54.490 52.037 0.058 0.000 0.628 121 A CB -0.459 18.569 19.000 0.046 0.000 0.814 121 A HN 0.720 nan 8.150 nan 0.000 0.444 122 S N -1.371 114.343 115.700 0.023 0.000 2.556 122 S HA 0.199 4.669 4.470 -0.001 0.000 0.216 122 S C 0.729 175.313 174.600 -0.027 0.000 0.970 122 S CA -0.384 57.815 58.200 -0.003 0.000 0.912 122 S CB 0.076 63.270 63.200 -0.011 0.000 0.790 122 S HN 0.529 nan 8.310 nan 0.000 0.504 123 R N 2.266 122.750 120.500 -0.027 0.000 2.748 123 R HA 0.335 4.674 4.340 -0.001 0.000 0.283 123 R C -3.063 173.230 176.300 -0.012 0.000 1.507 123 R CA -1.733 54.328 56.100 -0.066 0.000 1.666 123 R CB 0.501 30.686 30.300 -0.192 0.000 1.237 123 R HN 0.281 nan 8.270 nan 0.000 0.633 124 P HA -0.079 nan 4.420 nan 0.000 0.264 124 P C 0.936 178.227 177.300 -0.015 0.000 1.183 124 P CA 1.228 64.329 63.100 0.001 0.000 0.763 124 P CB 0.900 32.593 31.700 -0.011 0.000 0.807 125 G N 2.127 110.917 108.800 -0.017 0.000 2.267 125 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.257 125 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.257 125 G C 1.047 175.912 174.900 -0.059 0.000 0.998 125 G CA 0.845 45.911 45.100 -0.057 0.000 0.620 125 G HN 0.688 nan 8.290 nan 0.000 0.529 126 H N -0.063 118.908 119.070 -0.166 0.000 2.270 126 H HA 0.122 4.678 4.556 -0.001 0.000 0.299 126 H C 2.319 177.471 175.328 -0.293 0.000 1.077 126 H CA 2.347 58.214 56.048 -0.302 0.000 1.294 126 H CB -0.514 28.961 29.762 -0.478 0.000 1.371 126 H HN 0.446 nan 8.280 nan 0.000 0.491 127 F N 0.286 120.073 119.950 -0.273 0.000 2.293 127 F HA -0.032 4.494 4.527 -0.001 0.000 0.300 127 F C 2.893 178.582 175.800 -0.184 0.000 1.086 127 F CA 0.964 58.786 58.000 -0.297 0.000 1.375 127 F CB -0.148 38.775 39.000 -0.129 0.000 1.045 127 F HN 0.167 nan 8.300 nan 0.000 0.516 128 R N 0.867 121.382 120.500 0.025 0.000 2.096 128 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 128 R C 2.395 178.691 176.300 -0.007 0.000 1.127 128 R CA 1.459 57.572 56.100 0.021 0.000 0.968 128 R CB -0.833 29.447 30.300 -0.033 0.000 0.861 128 R HN 0.333 nan 8.270 nan 0.000 0.440 129 G N 0.267 109.012 108.800 -0.091 0.000 2.418 129 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.217 129 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.217 129 G C 1.385 176.248 174.900 -0.060 0.000 1.158 129 G CA 0.904 45.956 45.100 -0.080 0.000 0.771 129 G HN 0.221 nan 8.290 nan 0.000 0.545 130 V N 1.909 121.736 119.914 -0.146 0.000 2.307 130 V HA -0.190 3.929 4.120 -0.001 0.000 0.245 130 V C 3.267 179.339 176.094 -0.037 0.000 1.045 130 V CA 2.344 64.587 62.300 -0.094 0.000 1.024 130 V CB -0.605 31.152 31.823 -0.108 0.000 0.651 130 V HN 0.591 nan 8.190 nan 0.000 0.449 131 S N -0.319 115.376 115.700 -0.009 0.000 2.382 131 S HA -0.225 4.244 4.470 -0.001 0.000 0.228 131 S C 1.931 176.544 174.600 0.021 0.000 1.027 131 S CA 1.886 60.083 58.200 -0.006 0.000 0.991 131 S CB -0.900 62.322 63.200 0.036 0.000 0.823 131 S HN 0.583 nan 8.310 nan 0.000 0.469 132 T N 2.429 117.029 114.554 0.077 0.000 2.674 132 T HA 0.030 4.380 4.350 -0.001 0.000 0.265 132 T C 1.705 176.462 174.700 0.095 0.000 1.039 132 T CA 1.449 63.632 62.100 0.137 0.000 1.150 132 T CB -0.476 68.516 68.868 0.208 0.000 0.864 132 T HN 0.357 nan 8.240 nan 0.000 0.427 133 I N 0.971 121.587 120.570 0.077 0.000 2.439 133 I HA -0.011 4.158 4.170 -0.001 0.000 0.251 133 I C 2.145 178.235 176.117 -0.044 0.000 1.139 133 I CA 0.729 62.068 61.300 0.065 0.000 1.438 133 I CB -0.224 37.874 38.000 0.164 0.000 1.085 133 I HN 0.015 nan 8.210 nan 0.000 0.427 134 V N -0.305 119.527 119.914 -0.137 0.000 2.379 134 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 134 V C 2.554 178.241 176.094 -0.679 0.000 1.044 134 V CA 1.864 63.914 62.300 -0.417 0.000 1.036 134 V CB -0.811 30.739 31.823 -0.455 0.000 0.664 134 V HN 0.391 nan 8.190 nan 0.000 0.453 135 S N -0.371 115.118 115.700 -0.352 0.000 2.359 135 S HA -0.281 4.188 4.470 -0.001 0.000 0.224 135 S C 2.032 176.660 174.600 0.046 0.000 1.035 135 S CA 2.060 60.201 58.200 -0.098 0.000 1.018 135 S CB -0.308 63.014 63.200 0.204 0.000 0.876 135 S HN 0.596 nan 8.310 nan 0.000 0.448 136 K N 0.956 121.379 120.400 0.038 0.000 2.057 136 K HA -0.037 4.283 4.320 -0.001 0.000 0.207 136 K C 1.992 178.622 176.600 0.051 0.000 1.049 136 K CA 1.102 57.432 56.287 0.072 0.000 0.931 136 K CB -0.264 32.266 32.500 0.050 0.000 0.714 136 K HN 0.269 nan 8.250 nan 0.000 0.440 137 L N 0.022 121.244 121.223 -0.001 0.000 2.083 137 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 137 L C 2.298 179.271 176.870 0.172 0.000 1.083 137 L CA 1.327 56.201 54.840 0.057 0.000 0.752 137 L CB -0.396 41.695 42.059 0.053 0.000 0.899 137 L HN 0.253 nan 8.230 nan 0.000 0.433 138 F N -0.177 119.753 119.950 -0.034 0.000 2.186 138 F HA -0.186 4.340 4.527 -0.001 0.000 0.299 138 F C 2.364 178.202 175.800 0.065 0.000 1.090 138 F CA 0.302 58.258 58.000 -0.074 0.000 1.307 138 F CB -0.185 38.569 39.000 -0.409 0.000 1.019 138 F HN 0.232 nan 8.300 nan 0.000 0.489 139 N N 0.714 119.610 118.700 0.326 0.000 2.270 139 N HA -0.077 4.662 4.740 -0.001 0.000 0.181 139 N C 1.884 177.457 175.510 0.105 0.000 1.016 139 N CA 0.865 54.058 53.050 0.238 0.000 0.870 139 N CB -0.356 38.256 38.487 0.208 0.000 0.979 139 N HN 0.300 nan 8.380 nan 0.000 0.431 140 L N 0.007 121.262 121.223 0.054 0.000 2.044 140 L HA -0.034 4.305 4.340 -0.001 0.000 0.205 140 L C 2.010 178.831 176.870 -0.083 0.000 1.075 140 L CA 0.773 55.581 54.840 -0.052 0.000 0.747 140 L CB -0.189 41.787 42.059 -0.139 0.000 0.903 140 L HN -0.054 nan 8.230 nan 0.000 0.435 141 V N -1.688 118.201 119.914 -0.042 0.000 2.992 141 V HA -0.046 4.074 4.120 -0.001 0.000 0.250 141 V C 0.705 176.787 176.094 -0.020 0.000 1.090 141 V CA 0.248 62.514 62.300 -0.056 0.000 1.101 141 V CB -0.389 31.419 31.823 -0.026 0.000 0.743 141 V HN 0.540 nan 8.190 nan 0.000 0.468 142 Q N 0.103 119.917 119.800 0.022 0.000 2.443 142 Q HA -0.167 4.172 4.340 -0.001 0.000 0.337 142 Q C -2.110 173.873 176.000 -0.028 0.000 1.401 142 Q CA 0.185 55.998 55.803 0.016 0.000 0.943 142 Q CB -1.533 27.215 28.738 0.016 0.000 1.177 142 Q HN 0.519 nan 8.270 nan 0.000 0.394 143 P HA 0.057 nan 4.420 nan 0.000 0.276 143 P C -0.021 177.213 177.300 -0.110 0.000 1.252 143 P CA -0.238 62.810 63.100 -0.087 0.000 0.802 143 P CB 0.810 32.446 31.700 -0.107 0.000 1.035 144 D N 0.113 120.464 120.400 -0.081 0.000 2.213 144 D HA 0.104 4.743 4.640 -0.001 0.000 0.205 144 D C 0.678 176.925 176.300 -0.089 0.000 0.961 144 D CA 1.219 55.176 54.000 -0.071 0.000 0.853 144 D CB 0.433 41.207 40.800 -0.043 0.000 0.967 144 D HN 0.331 nan 8.370 nan 0.000 0.496 145 I N 0.019 120.534 120.570 -0.093 0.000 2.769 145 I HA 0.449 4.618 4.170 -0.001 0.000 0.298 145 I C -0.990 175.072 176.117 -0.091 0.000 1.128 145 I CA -0.852 60.402 61.300 -0.077 0.000 1.031 145 I CB 2.578 40.554 38.000 -0.040 0.000 1.235 145 I HN -0.233 nan 8.210 nan 0.000 0.423 146 A N 3.917 126.707 122.820 -0.050 0.000 2.422 146 A HA 0.772 5.092 4.320 -0.001 0.000 0.302 146 A C -1.340 176.233 177.584 -0.017 0.000 1.041 146 A CA -0.426 51.593 52.037 -0.030 0.000 0.708 146 A CB 1.353 20.433 19.000 0.134 0.000 1.257 146 A HN 0.739 nan 8.150 nan 0.000 0.414 147 C N 1.443 120.605 119.300 -0.230 0.000 2.351 147 C HA 0.854 5.313 4.460 -0.001 0.000 0.326 147 C C -0.663 174.052 174.990 -0.458 0.000 1.272 147 C CA -0.420 58.494 59.018 -0.174 0.000 1.650 147 C CB -0.674 27.002 27.740 -0.107 0.000 2.257 147 C HN 0.654 nan 8.230 nan 0.000 0.505 148 F N 0.701 120.680 119.950 0.048 0.000 2.588 148 F HA 0.606 5.132 4.527 -0.001 0.000 0.310 148 F C 0.726 176.544 175.800 0.031 0.000 1.082 148 F CA -0.352 57.675 58.000 0.046 0.000 0.929 148 F CB 1.334 40.369 39.000 0.058 0.000 1.254 148 F HN 0.728 nan 8.300 nan 0.000 0.455 149 G N 0.824 109.740 108.800 0.194 0.000 2.415 149 G HA2 0.251 4.210 3.960 -0.001 0.000 0.269 149 G HA3 0.251 4.210 3.960 -0.001 0.000 0.269 149 G C 0.364 175.343 174.900 0.132 0.000 1.209 149 G CA -0.336 44.828 45.100 0.107 0.000 0.835 149 G HN 0.852 nan 8.290 nan 0.000 0.534 150 E N 0.908 121.173 120.200 0.109 0.000 2.333 150 E HA -0.133 4.217 4.350 -0.001 0.000 0.198 150 E C 2.087 178.777 176.600 0.150 0.000 1.007 150 E CA 0.599 57.072 56.400 0.122 0.000 0.845 150 E CB 0.195 29.951 29.700 0.093 0.000 0.766 150 E HN 0.646 nan 8.360 nan 0.000 0.507 151 K N 1.034 121.509 120.400 0.126 0.000 2.097 151 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 151 K C 0.161 176.880 176.600 0.198 0.000 1.050 151 K CA 0.914 57.289 56.287 0.147 0.000 0.938 151 K CB 0.246 32.803 32.500 0.095 0.000 0.718 151 K HN -0.036 nan 8.250 nan 0.000 0.442 152 D N 1.700 122.183 120.400 0.137 0.000 2.619 152 D HA -0.001 4.638 4.640 -0.001 0.000 0.224 152 D C 0.783 177.098 176.300 0.024 0.000 1.133 152 D CA -0.116 53.925 54.000 0.067 0.000 1.017 152 D CB -0.093 40.755 40.800 0.080 0.000 1.077 152 D HN 0.277 nan 8.370 nan 0.000 0.503 153 F N 0.181 120.158 119.950 0.046 0.000 2.269 153 F HA -0.137 4.389 4.527 -0.001 0.000 0.301 153 F C 2.127 177.915 175.800 -0.020 0.000 1.082 153 F CA 0.661 58.669 58.000 0.014 0.000 1.360 153 F CB -0.262 38.743 39.000 0.008 0.000 1.041 153 F HN 0.074 nan 8.300 nan 0.000 0.512 154 Q N 0.307 119.613 119.800 -0.823 0.000 2.083 154 Q HA -0.176 4.164 4.340 -0.001 0.000 0.198 154 Q C 2.421 178.184 176.000 -0.395 0.000 0.969 154 Q CA 1.402 56.827 55.803 -0.631 0.000 0.838 154 Q CB -0.201 28.114 28.738 -0.705 0.000 0.900 154 Q HN 0.612 nan 8.270 nan 0.000 0.436 155 Q N -0.093 119.595 119.800 -0.187 0.000 2.096 155 Q HA -0.194 4.145 4.340 -0.001 0.000 0.204 155 Q C 2.154 178.037 176.000 -0.195 0.000 0.982 155 Q CA 1.272 57.020 55.803 -0.091 0.000 0.850 155 Q CB -0.096 28.673 28.738 0.051 0.000 0.901 155 Q HN 0.335 nan 8.270 nan 0.000 0.422 156 L N 0.559 121.696 121.223 -0.143 0.000 2.017 156 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 156 L C 2.176 178.963 176.870 -0.138 0.000 1.073 156 L CA 2.207 56.958 54.840 -0.147 0.000 0.745 156 L CB -0.917 41.140 42.059 -0.004 0.000 0.894 156 L HN 0.114 nan 8.230 nan 0.000 0.432 157 A N -0.747 122.015 122.820 -0.097 0.000 1.908 157 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 157 A C 2.296 179.804 177.584 -0.126 0.000 1.181 157 A CA 1.981 53.968 52.037 -0.084 0.000 0.627 157 A CB -1.047 17.916 19.000 -0.062 0.000 0.818 157 A HN 0.498 nan 8.150 nan 0.000 0.445 158 L N -0.240 120.866 121.223 -0.195 0.000 1.989 158 L HA -0.180 4.160 4.340 -0.001 0.000 0.211 158 L C 2.160 178.943 176.870 -0.144 0.000 1.071 158 L CA 1.856 56.579 54.840 -0.196 0.000 0.749 158 L CB -0.270 41.632 42.059 -0.263 0.000 0.890 158 L HN 0.348 nan 8.230 nan 0.000 0.431 159 I N -0.598 119.847 120.570 -0.208 0.000 2.353 159 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 159 I C 2.664 178.724 176.117 -0.095 0.000 1.119 159 I CA 1.204 62.379 61.300 -0.209 0.000 1.417 159 I CB -1.307 36.391 38.000 -0.505 0.000 1.078 159 I HN 0.312 nan 8.210 nan 0.000 0.421 160 R N 0.750 121.194 120.500 -0.093 0.000 2.096 160 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 160 R C 2.296 178.603 176.300 0.012 0.000 1.127 160 R CA 1.355 57.443 56.100 -0.020 0.000 0.968 160 R CB -0.246 30.044 30.300 -0.016 0.000 0.861 160 R HN 0.304 nan 8.270 nan 0.000 0.440 161 K N 0.679 121.075 120.400 -0.007 0.000 2.057 161 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 161 K C 2.138 178.766 176.600 0.047 0.000 1.050 161 K CA 1.200 57.494 56.287 0.011 0.000 0.935 161 K CB -0.019 32.473 32.500 -0.013 0.000 0.715 161 K HN 0.093 nan 8.250 nan 0.000 0.439 162 M N 0.701 120.332 119.600 0.052 0.000 2.108 162 M HA -0.184 4.295 4.480 -0.001 0.000 0.261 162 M C 1.806 178.246 176.300 0.233 0.000 1.066 162 M CA 1.548 56.921 55.300 0.121 0.000 1.107 162 M CB 0.033 32.692 32.600 0.097 0.000 1.356 162 M HN 0.041 nan 8.290 nan 0.000 0.406 163 V N 0.607 120.662 119.914 0.236 0.000 2.343 163 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 163 V C 2.644 178.872 176.094 0.224 0.000 1.051 163 V CA 1.902 64.403 62.300 0.334 0.000 1.036 163 V CB -1.267 30.685 31.823 0.215 0.000 0.654 163 V HN 0.649 nan 8.190 nan 0.000 0.451 164 A N -0.208 122.689 122.820 0.128 0.000 1.873 164 A HA -0.228 4.092 4.320 -0.001 0.000 0.215 164 A C 1.997 179.622 177.584 0.068 0.000 1.186 164 A CA 2.033 54.119 52.037 0.081 0.000 0.616 164 A CB -0.576 18.455 19.000 0.051 0.000 0.823 164 A HN 0.535 nan 8.150 nan 0.000 0.442 165 D N -0.703 119.740 120.400 0.071 0.000 2.103 165 D HA -0.065 4.574 4.640 -0.001 0.000 0.199 165 D C 1.706 178.026 176.300 0.032 0.000 0.978 165 D CA 1.054 55.082 54.000 0.046 0.000 0.829 165 D CB -0.234 40.593 40.800 0.045 0.000 0.981 165 D HN 0.230 nan 8.370 nan 0.000 0.464 166 M N -0.675 118.961 119.600 0.061 0.000 2.618 166 M HA 0.199 4.678 4.480 -0.001 0.000 0.240 166 M C 1.137 177.346 176.300 -0.152 0.000 1.123 166 M CA 0.327 55.603 55.300 -0.040 0.000 1.060 166 M CB -0.418 32.187 32.600 0.008 0.000 1.535 166 M HN 0.143 nan 8.290 nan 0.000 0.507 167 G N 0.727 109.499 108.800 -0.047 0.000 2.143 167 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.248 167 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.248 167 G C -0.060 174.803 174.900 -0.061 0.000 0.991 167 G CA -0.394 44.671 45.100 -0.058 0.000 0.689 167 G HN 0.417 nan 8.290 nan 0.000 0.522 168 F N 0.830 120.804 119.950 0.039 0.000 2.578 168 F HA 0.287 4.813 4.527 -0.001 0.000 0.376 168 F C 1.163 176.950 175.800 -0.021 0.000 1.085 168 F CA 0.118 58.130 58.000 0.021 0.000 1.260 168 F CB 0.730 39.761 39.000 0.052 0.000 1.095 168 F HN 0.026 nan 8.300 nan 0.000 0.573 169 D N 5.392 125.883 120.400 0.152 0.000 2.845 169 D HA 0.246 4.886 4.640 -0.001 0.000 0.235 169 D C -0.603 175.705 176.300 0.014 0.000 1.158 169 D CA 0.253 54.290 54.000 0.061 0.000 0.990 169 D CB -0.572 40.248 40.800 0.032 0.000 1.094 169 D HN 0.299 nan 8.370 nan 0.000 0.486 170 I N 0.782 121.345 120.570 -0.011 0.000 2.533 170 I HA 0.198 4.368 4.170 -0.001 0.000 0.290 170 I C 0.164 176.234 176.117 -0.079 0.000 1.056 170 I CA -1.050 60.176 61.300 -0.123 0.000 1.057 170 I CB 2.334 40.106 38.000 -0.380 0.000 1.240 170 I HN -0.038 nan 8.210 nan 0.000 0.423 171 E N 6.622 126.787 120.200 -0.059 0.000 2.257 171 E HA 0.244 4.593 4.350 -0.001 0.000 0.278 171 E C -0.946 175.657 176.600 0.004 0.000 1.049 171 E CA -0.542 55.849 56.400 -0.016 0.000 0.876 171 E CB 0.812 30.508 29.700 -0.007 0.000 1.035 171 E HN 0.336 nan 8.360 nan 0.000 0.419 172 I N 5.684 126.282 120.570 0.047 0.000 2.315 172 I HA 0.169 4.339 4.170 -0.001 0.000 0.291 172 I C -0.239 175.953 176.117 0.124 0.000 1.006 172 I CA -0.653 60.723 61.300 0.127 0.000 1.265 172 I CB 1.096 39.169 38.000 0.121 0.000 1.387 172 I HN 0.322 nan 8.210 nan 0.000 0.475 173 V N 5.788 125.798 119.914 0.160 0.000 2.384 173 V HA 0.568 4.687 4.120 -0.001 0.000 0.287 173 V C 0.701 176.890 176.094 0.158 0.000 1.020 173 V CA -0.661 61.709 62.300 0.117 0.000 0.850 173 V CB 1.606 33.470 31.823 0.069 0.000 0.987 173 V HN 0.901 nan 8.190 nan 0.000 0.436 174 G N 3.726 112.600 108.800 0.123 0.000 2.325 174 G HA2 0.536 4.496 3.960 -0.001 0.000 0.298 174 G HA3 0.536 4.496 3.960 -0.001 0.000 0.298 174 G C -0.746 174.209 174.900 0.092 0.000 1.134 174 G CA -0.293 44.884 45.100 0.128 0.000 0.876 174 G HN 0.549 nan 8.290 nan 0.000 0.452 175 V N 5.178 125.144 119.914 0.088 0.000 2.357 175 V HA 0.287 4.406 4.120 -0.001 0.000 0.284 175 V C -1.954 174.168 176.094 0.046 0.000 1.018 175 V CA -1.704 60.628 62.300 0.053 0.000 0.841 175 V CB 1.795 33.638 31.823 0.033 0.000 0.991 175 V HN 0.585 nan 8.190 nan 0.000 0.437 176 P HA 0.133 nan 4.420 nan 0.000 0.267 176 P C 0.249 177.555 177.300 0.011 0.000 1.200 176 P CA -0.026 63.093 63.100 0.030 0.000 0.772 176 P CB 0.404 32.120 31.700 0.027 0.000 0.855 177 I N -0.606 119.967 120.570 0.004 0.000 3.112 177 I HA 0.140 4.310 4.170 -0.001 0.000 0.284 177 I C 0.403 176.497 176.117 -0.038 0.000 1.227 177 I CA -0.385 60.909 61.300 -0.010 0.000 1.369 177 I CB 0.191 38.186 38.000 -0.010 0.000 1.376 177 I HN 0.214 nan 8.210 nan 0.000 0.608 178 M N 3.684 123.267 119.600 -0.029 0.000 2.250 178 M HA 0.383 4.862 4.480 -0.001 0.000 0.344 178 M C -0.288 175.970 176.300 -0.071 0.000 1.150 178 M CA 0.037 55.315 55.300 -0.036 0.000 1.147 178 M CB 0.605 33.202 32.600 -0.006 0.000 1.498 178 M HN 0.688 nan 8.290 nan 0.000 0.461 179 R N 1.740 122.189 120.500 -0.085 0.000 2.626 179 R HA 0.626 4.965 4.340 -0.001 0.000 0.274 179 R C -1.253 174.995 176.300 -0.086 0.000 1.031 179 R CA -0.644 55.380 56.100 -0.126 0.000 0.898 179 R CB 1.980 32.145 30.300 -0.224 0.000 1.222 179 R HN 0.860 nan 8.270 nan 0.000 0.455 180 A N 1.703 124.478 122.820 -0.076 0.000 2.366 180 A HA 0.360 4.679 4.320 -0.001 0.000 0.250 180 A C 1.178 178.739 177.584 -0.039 0.000 1.099 180 A CA 0.558 52.570 52.037 -0.042 0.000 0.794 180 A CB 0.201 19.186 19.000 -0.026 0.000 1.056 180 A HN 0.921 nan 8.150 nan 0.000 0.499 181 K N 0.257 120.648 120.400 -0.016 0.000 2.283 181 K HA -0.113 4.206 4.320 -0.001 0.000 0.202 181 K C 0.950 177.554 176.600 0.007 0.000 1.048 181 K CA 1.965 58.249 56.287 -0.005 0.000 0.948 181 K CB -0.739 31.763 32.500 0.003 0.000 0.742 181 K HN 0.925 nan 8.250 nan 0.000 0.458 182 D N -2.840 117.566 120.400 0.009 0.000 2.340 182 D HA 0.185 4.824 4.640 -0.001 0.000 0.220 182 D C 1.191 177.519 176.300 0.046 0.000 1.039 182 D CA 0.921 54.941 54.000 0.032 0.000 0.866 182 D CB 0.129 40.949 40.800 0.034 0.000 0.913 182 D HN 0.582 nan 8.370 nan 0.000 0.523 183 G N -0.214 108.580 108.800 -0.010 0.000 2.218 183 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.216 183 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.216 183 G C -0.112 174.694 174.900 -0.156 0.000 0.994 183 G CA -0.073 44.982 45.100 -0.074 0.000 0.637 183 G HN 0.405 nan 8.290 nan 0.000 0.505 184 L N 2.500 123.691 121.223 -0.054 0.000 2.462 184 L HA 0.682 5.022 4.340 -0.001 0.000 0.272 184 L C 1.081 177.894 176.870 -0.095 0.000 1.166 184 L CA 0.217 55.034 54.840 -0.039 0.000 0.880 184 L CB 0.347 42.408 42.059 0.004 0.000 1.142 184 L HN 0.915 nan 8.230 nan 0.000 0.473 185 A N 6.782 129.541 122.820 -0.101 0.000 2.522 185 A HA 0.238 4.557 4.320 -0.001 0.000 0.256 185 A C 0.151 177.700 177.584 -0.058 0.000 1.086 185 A CA -0.239 51.739 52.037 -0.098 0.000 0.763 185 A CB -0.528 18.427 19.000 -0.073 0.000 1.024 185 A HN 0.774 nan 8.150 nan 0.000 0.502 186 L N 2.169 123.359 121.223 -0.054 0.000 2.452 186 L HA 0.473 4.813 4.340 -0.001 0.000 0.267 186 L C 0.802 177.648 176.870 -0.040 0.000 1.188 186 L CA 0.167 54.984 54.840 -0.038 0.000 0.821 186 L CB 1.037 43.079 42.059 -0.027 0.000 1.102 186 L HN 0.803 nan 8.230 nan 0.000 0.470 187 S N -0.527 115.148 115.700 -0.041 0.000 2.578 187 S HA 0.084 4.554 4.470 -0.001 0.000 0.285 187 S C 0.414 174.985 174.600 -0.049 0.000 1.126 187 S CA -0.047 58.122 58.200 -0.052 0.000 0.878 187 S CB 1.482 64.653 63.200 -0.047 0.000 1.091 187 S HN 0.748 nan 8.310 nan 0.000 0.450 188 S N 3.281 118.943 115.700 -0.062 0.000 2.419 188 S HA -0.108 4.361 4.470 -0.001 0.000 0.235 188 S C 2.138 176.716 174.600 -0.037 0.000 1.019 188 S CA 1.736 59.905 58.200 -0.051 0.000 0.982 188 S CB -0.584 62.580 63.200 -0.060 0.000 0.789 188 S HN 1.193 nan 8.310 nan 0.000 0.490 189 R N 1.379 121.855 120.500 -0.040 0.000 2.189 189 R HA 0.121 4.460 4.340 -0.001 0.000 0.223 189 R C 1.907 178.193 176.300 -0.023 0.000 1.092 189 R CA 1.483 57.563 56.100 -0.033 0.000 0.989 189 R CB -2.078 nan 30.300 nan 0.000 0.876 189 R HN 0.877 nan 8.270 nan 0.000 0.457 190 N N 0.121 118.808 118.700 -0.022 0.000 2.258 190 N HA -0.143 4.596 4.740 -0.001 0.000 0.187 190 N C 2.122 177.628 175.510 -0.007 0.000 1.012 190 N CA 0.815 53.858 53.050 -0.011 0.000 0.870 190 N CB -0.160 38.320 38.487 -0.012 0.000 0.977 190 N HN 0.576 nan 8.380 nan 0.000 0.434 191 G N 0.151 108.946 108.800 -0.010 0.000 2.442 191 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.219 191 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.219 191 G C 1.552 176.451 174.900 -0.001 0.000 1.141 191 G CA 1.159 46.255 45.100 -0.006 0.000 0.763 191 G HN 0.561 nan 8.290 nan 0.000 0.554 192 Y N 0.476 120.777 120.300 0.001 0.000 2.651 192 Y HA 0.461 5.010 4.550 -0.001 0.000 0.296 192 Y C 1.450 177.356 175.900 0.011 0.000 1.150 192 Y CA 0.087 58.193 58.100 0.009 0.000 1.348 192 Y CB -0.636 37.834 38.460 0.017 0.000 0.983 192 Y HN 0.158 nan 8.280 nan 0.000 0.555 193 L N 2.765 123.992 121.223 0.006 0.000 2.360 193 L HA 0.231 4.570 4.340 -0.001 0.000 0.276 193 L C 1.161 178.032 176.870 0.003 0.000 1.121 193 L CA -0.229 54.614 54.840 0.005 0.000 0.845 193 L CB 0.859 42.921 42.059 0.005 0.000 1.143 193 L HN 0.573 nan 8.230 nan 0.000 0.452 194 T N -0.004 114.551 114.554 0.000 0.000 2.701 194 T HA 0.179 4.529 4.350 -0.001 0.000 0.303 194 T C 1.319 176.017 174.700 -0.003 0.000 1.030 194 T CA -0.061 62.038 62.100 -0.002 0.000 1.010 194 T CB 1.057 69.923 68.868 -0.004 0.000 1.007 194 T HN 0.639 nan 8.240 nan 0.000 0.532 195 A N -0.294 122.524 122.820 -0.003 0.000 1.933 195 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 195 A C 2.354 179.935 177.584 -0.005 0.000 1.175 195 A CA 1.855 53.891 52.037 -0.002 0.000 0.628 195 A CB -1.084 17.915 19.000 -0.001 0.000 0.814 195 A HN 1.024 nan 8.150 nan 0.000 0.444 196 E N -0.342 119.852 120.200 -0.010 0.000 2.046 196 E HA -0.209 4.140 4.350 -0.001 0.000 0.190 196 E C 2.158 178.743 176.600 -0.025 0.000 0.982 196 E CA 1.044 57.435 56.400 -0.015 0.000 0.800 196 E CB -0.189 29.499 29.700 -0.019 0.000 0.756 196 E HN 0.751 nan 8.360 nan 0.000 0.449 197 Q N 0.117 119.898 119.800 -0.032 0.000 2.096 197 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 197 Q C 2.274 178.260 176.000 -0.024 0.000 0.982 197 Q CA 1.547 57.320 55.803 -0.049 0.000 0.850 197 Q CB -0.255 28.459 28.738 -0.041 0.000 0.901 197 Q HN 0.019 nan 8.270 nan 0.000 0.422 198 R N 1.542 122.038 120.500 -0.005 0.000 2.152 198 R HA -0.110 4.230 4.340 -0.001 0.000 0.232 198 R C 1.539 177.850 176.300 0.019 0.000 1.117 198 R CA 1.509 57.615 56.100 0.011 0.000 0.981 198 R CB 0.020 30.325 30.300 0.009 0.000 0.870 198 R HN 0.135 nan 8.270 nan 0.000 0.451 199 K N -0.620 119.785 120.400 0.009 0.000 2.116 199 K HA 0.034 4.353 4.320 -0.001 0.000 0.203 199 K C 1.847 178.462 176.600 0.026 0.000 1.052 199 K CA 1.456 57.752 56.287 0.016 0.000 0.952 199 K CB 0.001 32.505 32.500 0.006 0.000 0.729 199 K HN 0.191 nan 8.250 nan 0.000 0.446 200 I N 0.667 121.238 120.570 0.001 0.000 2.716 200 I HA -0.114 4.055 4.170 -0.001 0.000 0.259 200 I C 2.296 178.478 176.117 0.109 0.000 1.172 200 I CA 0.362 61.663 61.300 0.002 0.000 1.478 200 I CB -0.147 37.772 38.000 -0.135 0.000 1.104 200 I HN 0.071 nan 8.210 nan 0.000 0.439 201 A N 1.801 124.689 122.820 0.113 0.000 1.948 201 A HA -0.137 4.182 4.320 -0.001 0.000 0.220 201 A C -0.075 177.675 177.584 0.276 0.000 1.177 201 A CA 1.724 53.912 52.037 0.253 0.000 0.636 201 A CB -1.935 17.145 19.000 0.134 0.000 0.815 201 A HN 0.266 nan 8.150 nan 0.000 0.449 202 P HA -0.079 nan 4.420 nan 0.000 0.226 202 P C 1.514 178.916 177.300 0.171 0.000 1.146 202 P CA 1.394 64.588 63.100 0.157 0.000 0.773 202 P CB -0.358 31.412 31.700 0.116 0.000 0.772 203 G N 0.017 108.951 108.800 0.223 0.000 2.432 203 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.219 203 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.219 203 G C 1.383 176.261 174.900 -0.037 0.000 1.135 203 G CA 0.361 45.560 45.100 0.165 0.000 0.767 203 G HN 0.240 nan 8.290 nan 0.000 0.550 204 L N -0.433 120.696 121.223 -0.158 0.000 2.017 204 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 204 L C 2.460 179.271 176.870 -0.100 0.000 1.073 204 L CA 1.713 56.342 54.840 -0.352 0.000 0.745 204 L CB -0.783 41.079 42.059 -0.329 0.000 0.894 204 L HN 0.314 nan 8.230 nan 0.000 0.432 205 Y N 0.188 120.428 120.300 -0.100 0.000 2.352 205 Y HA -0.171 4.378 4.550 -0.001 0.000 0.292 205 Y C 2.357 178.223 175.900 -0.057 0.000 1.136 205 Y CA 1.553 59.613 58.100 -0.067 0.000 1.227 205 Y CB -0.179 38.262 38.460 -0.033 0.000 0.991 205 Y HN 0.218 nan 8.280 nan 0.000 0.545 206 K N -0.872 119.462 120.400 -0.110 0.000 2.057 206 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 206 K C 1.984 178.469 176.600 -0.191 0.000 1.049 206 K CA 1.610 57.798 56.287 -0.165 0.000 0.931 206 K CB -0.310 32.162 32.500 -0.047 0.000 0.714 206 K HN 0.168 nan 8.250 nan 0.000 0.440 207 V N 1.426 121.242 119.914 -0.163 0.000 2.358 207 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 207 V C 2.134 178.126 176.094 -0.170 0.000 1.047 207 V CA 1.192 63.401 62.300 -0.152 0.000 1.035 207 V CB -0.343 31.386 31.823 -0.157 0.000 0.658 207 V HN 0.240 nan 8.190 nan 0.000 0.452 208 L N 0.322 121.428 121.223 -0.196 0.000 2.013 208 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 208 L C 2.571 179.297 176.870 -0.239 0.000 1.073 208 L CA 2.269 57.000 54.840 -0.182 0.000 0.753 208 L CB -0.843 41.141 42.059 -0.124 0.000 0.890 208 L HN 0.291 nan 8.230 nan 0.000 0.432 209 S N -1.259 114.194 115.700 -0.412 0.000 2.383 209 S HA -0.231 4.238 4.470 -0.001 0.000 0.229 209 S C 2.144 176.621 174.600 -0.206 0.000 1.030 209 S CA 1.468 59.441 58.200 -0.379 0.000 1.002 209 S CB -0.523 62.360 63.200 -0.530 0.000 0.829 209 S HN 0.678 nan 8.310 nan 0.000 0.467 210 S N 1.072 116.669 115.700 -0.173 0.000 2.383 210 S HA -0.011 4.459 4.470 -0.001 0.000 0.227 210 S C 1.779 176.325 174.600 -0.091 0.000 1.026 210 S CA 0.823 58.956 58.200 -0.112 0.000 0.981 210 S CB -0.419 62.725 63.200 -0.094 0.000 0.818 210 S HN 0.478 nan 8.310 nan 0.000 0.472 211 I N 1.746 122.257 120.570 -0.098 0.000 2.179 211 I HA -0.150 4.019 4.170 -0.001 0.000 0.242 211 I C 2.921 178.995 176.117 -0.071 0.000 1.088 211 I CA 1.137 62.390 61.300 -0.078 0.000 1.357 211 I CB -0.650 37.303 38.000 -0.079 0.000 1.051 211 I HN 0.404 nan 8.210 nan 0.000 0.409 212 A N 0.723 123.493 122.820 -0.084 0.000 1.883 212 A HA -0.279 4.041 4.320 -0.001 0.000 0.217 212 A C 1.953 179.504 177.584 -0.056 0.000 1.186 212 A CA 2.347 54.343 52.037 -0.067 0.000 0.624 212 A CB -0.740 18.215 19.000 -0.075 0.000 0.822 212 A HN 0.369 nan 8.150 nan 0.000 0.444 213 D N -0.283 120.079 120.400 -0.064 0.000 2.123 213 D HA -0.133 4.506 4.640 -0.001 0.000 0.196 213 D C 1.949 178.226 176.300 -0.039 0.000 0.992 213 D CA 1.482 55.453 54.000 -0.049 0.000 0.833 213 D CB -0.285 40.483 40.800 -0.054 0.000 0.954 213 D HN 0.532 nan 8.370 nan 0.000 0.455 214 K N 0.159 120.533 120.400 -0.043 0.000 2.026 214 K HA -0.054 4.265 4.320 -0.001 0.000 0.208 214 K C 2.332 178.914 176.600 -0.029 0.000 1.048 214 K CA 0.595 56.861 56.287 -0.034 0.000 0.929 214 K CB -0.206 32.273 32.500 -0.035 0.000 0.713 214 K HN 0.153 nan 8.250 nan 0.000 0.439 215 L N 1.202 122.406 121.223 -0.032 0.000 2.083 215 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 215 L C 2.554 179.410 176.870 -0.022 0.000 1.083 215 L CA 1.223 56.046 54.840 -0.027 0.000 0.752 215 L CB -0.372 41.668 42.059 -0.031 0.000 0.899 215 L HN 0.269 nan 8.230 nan 0.000 0.433 216 Q N -0.371 119.415 119.800 -0.023 0.000 2.170 216 Q HA -0.156 4.183 4.340 -0.001 0.000 0.203 216 Q C 2.176 178.167 176.000 -0.015 0.000 0.976 216 Q CA 1.498 57.290 55.803 -0.018 0.000 0.858 216 Q CB -0.124 28.603 28.738 -0.018 0.000 0.907 216 Q HN 0.564 nan 8.270 nan 0.000 0.433 217 A N -0.577 122.232 122.820 -0.017 0.000 2.238 217 A HA 0.283 4.602 4.320 -0.001 0.000 0.208 217 A C 1.425 179.002 177.584 -0.013 0.000 1.177 217 A CA 0.969 52.997 52.037 -0.014 0.000 0.804 217 A CB 0.081 19.072 19.000 -0.016 0.000 0.823 217 A HN 0.470 nan 8.150 nan 0.000 0.482 218 G N -1.017 107.775 108.800 -0.013 0.000 2.231 218 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.206 218 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.206 218 G C -0.104 174.788 174.900 -0.013 0.000 0.996 218 G CA -0.012 45.081 45.100 -0.012 0.000 0.645 218 G HN 0.508 nan 8.290 nan 0.000 0.498 219 E N 0.674 120.865 120.200 -0.015 0.000 2.415 219 E HA 0.320 4.670 4.350 -0.001 0.000 0.263 219 E C 0.694 177.284 176.600 -0.016 0.000 0.995 219 E CA 0.015 56.406 56.400 -0.016 0.000 0.915 219 E CB 0.462 30.151 29.700 -0.018 0.000 0.951 219 E HN 0.191 nan 8.360 nan 0.000 0.449 220 R N 2.071 122.562 120.500 -0.014 0.000 2.572 220 R HA 0.058 4.397 4.340 -0.001 0.000 0.370 220 R C -0.434 175.858 176.300 -0.013 0.000 1.005 220 R CA -0.152 55.940 56.100 -0.014 0.000 1.146 220 R CB 0.270 30.563 30.300 -0.011 0.000 1.390 220 R HN 0.392 nan 8.270 nan 0.000 0.553 221 D N 1.924 122.316 120.400 -0.013 0.000 2.558 221 D HA 0.098 4.738 4.640 -0.001 0.000 0.221 221 D C 1.349 177.640 176.300 -0.014 0.000 1.143 221 D CA -0.062 53.931 54.000 -0.012 0.000 1.010 221 D CB 0.210 41.003 40.800 -0.010 0.000 1.068 221 D HN 0.060 nan 8.370 nan 0.000 0.511 222 L N 1.285 122.499 121.223 -0.015 0.000 2.042 222 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 222 L C 1.586 178.446 176.870 -0.017 0.000 1.076 222 L CA 0.933 55.762 54.840 -0.019 0.000 0.749 222 L CB -0.230 41.817 42.059 -0.020 0.000 0.893 222 L HN 0.209 nan 8.230 nan 0.000 0.432 223 D N -0.068 120.324 120.400 -0.013 0.000 2.123 223 D HA -0.215 4.424 4.640 -0.001 0.000 0.196 223 D C 2.097 178.391 176.300 -0.010 0.000 0.992 223 D CA 1.260 55.254 54.000 -0.010 0.000 0.833 223 D CB -0.018 40.779 40.800 -0.006 0.000 0.954 223 D HN 0.283 nan 8.370 nan 0.000 0.455 224 E N 0.489 120.683 120.200 -0.011 0.000 2.072 224 E HA -0.058 4.291 4.350 -0.001 0.000 0.190 224 E C 2.135 178.726 176.600 -0.014 0.000 0.982 224 E CA 0.561 56.954 56.400 -0.011 0.000 0.803 224 E CB -0.307 29.387 29.700 -0.010 0.000 0.755 224 E HN 0.257 nan 8.360 nan 0.000 0.453 225 I N 0.324 120.883 120.570 -0.018 0.000 2.208 225 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 225 I C 2.242 178.343 176.117 -0.027 0.000 1.097 225 I CA 1.125 62.410 61.300 -0.024 0.000 1.363 225 I CB -0.249 37.733 38.000 -0.029 0.000 1.051 225 I HN 0.184 nan 8.210 nan 0.000 0.413 226 I N -0.060 120.496 120.570 -0.024 0.000 2.353 226 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 226 I C 2.476 178.583 176.117 -0.016 0.000 1.119 226 I CA 1.286 62.572 61.300 -0.024 0.000 1.417 226 I CB -0.472 37.516 38.000 -0.021 0.000 1.078 226 I HN 0.215 nan 8.210 nan 0.000 0.421 227 T N 1.240 115.787 114.554 -0.011 0.000 2.746 227 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 227 T C 1.917 176.614 174.700 -0.005 0.000 1.039 227 T CA 1.322 63.419 62.100 -0.005 0.000 1.142 227 T CB -0.205 68.662 68.868 -0.002 0.000 0.866 227 T HN 0.238 nan 8.240 nan 0.000 0.444 228 I N 1.256 121.820 120.570 -0.010 0.000 2.315 228 I HA -0.144 4.025 4.170 -0.001 0.000 0.248 228 I C 2.881 178.988 176.117 -0.015 0.000 1.117 228 I CA 0.937 62.231 61.300 -0.011 0.000 1.404 228 I CB -0.433 37.559 38.000 -0.014 0.000 1.071 228 I HN 0.187 nan 8.210 nan 0.000 0.419 229 A N 0.926 123.731 122.820 -0.025 0.000 1.933 229 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 229 A C 2.435 180.001 177.584 -0.030 0.000 1.175 229 A CA 1.842 53.855 52.037 -0.039 0.000 0.628 229 A CB -1.349 17.618 19.000 -0.054 0.000 0.814 229 A HN 0.456 nan 8.150 nan 0.000 0.444 230 G N -0.855 107.937 108.800 -0.014 0.000 2.418 230 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 230 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 230 G C 1.607 176.520 174.900 0.022 0.000 1.158 230 G CA 1.305 46.409 45.100 0.006 0.000 0.771 230 G HN 0.569 nan 8.290 nan 0.000 0.545 231 Q N 0.748 120.557 119.800 0.015 0.000 2.084 231 Q HA -0.050 4.289 4.340 -0.001 0.000 0.202 231 Q C 2.303 178.320 176.000 0.030 0.000 0.978 231 Q CA 1.921 57.738 55.803 0.023 0.000 0.844 231 Q CB -0.373 28.374 28.738 0.015 0.000 0.898 231 Q HN 0.640 nan 8.270 nan 0.000 0.426 232 E N -0.255 119.954 120.200 0.015 0.000 2.110 232 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 232 E C 2.010 178.640 176.600 0.049 0.000 0.988 232 E CA 1.256 57.668 56.400 0.020 0.000 0.804 232 E CB -0.145 29.550 29.700 -0.008 0.000 0.745 232 E HN 0.373 nan 8.360 nan 0.000 0.458 233 L N 0.720 121.964 121.223 0.035 0.000 2.056 233 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 233 L C 2.373 179.376 176.870 0.222 0.000 1.078 233 L CA 1.103 55.996 54.840 0.089 0.000 0.749 233 L CB -0.390 41.656 42.059 -0.022 0.000 0.901 233 L HN 0.138 nan 8.230 nan 0.000 0.433 234 N N -0.202 118.583 118.700 0.141 0.000 2.061 234 N HA -0.285 4.454 4.740 -0.001 0.000 0.193 234 N C 1.988 177.565 175.510 0.111 0.000 1.030 234 N CA 1.662 54.788 53.050 0.126 0.000 0.856 234 N CB -0.003 38.532 38.487 0.079 0.000 1.023 234 N HN 0.228 nan 8.380 nan 0.000 0.424 235 E N 0.356 120.610 120.200 0.091 0.000 2.160 235 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 235 E C 1.515 178.168 176.600 0.088 0.000 0.991 235 E CA 1.433 57.876 56.400 0.072 0.000 0.810 235 E CB -0.358 29.374 29.700 0.054 0.000 0.742 235 E HN 0.557 nan 8.360 nan 0.000 0.466 236 K N -1.406 119.084 120.400 0.149 0.000 2.459 236 K HA 0.211 4.530 4.320 -0.001 0.000 0.193 236 K C 1.455 178.111 176.600 0.094 0.000 1.030 236 K CA 0.549 56.938 56.287 0.170 0.000 1.026 236 K CB 0.387 33.082 32.500 0.324 0.000 0.809 236 K HN 0.435 nan 8.250 nan 0.000 0.504 237 G N 0.305 109.156 108.800 0.085 0.000 2.192 237 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.193 237 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.193 237 G C -0.051 174.791 174.900 -0.097 0.000 0.999 237 G CA -0.665 44.406 45.100 -0.050 0.000 0.659 237 G HN 0.094 nan 8.290 nan 0.000 0.503 238 F N 1.251 121.233 119.950 0.053 0.000 2.378 238 F HA 0.836 5.362 4.527 -0.001 0.000 0.319 238 F C 1.235 177.089 175.800 0.090 0.000 1.155 238 F CA -0.252 57.795 58.000 0.079 0.000 1.157 238 F CB 0.689 39.729 39.000 0.068 0.000 1.252 238 F HN -0.080 nan 8.300 nan 0.000 0.550 239 R N 0.105 120.805 120.500 0.334 0.000 2.855 239 R HA 0.609 4.948 4.340 -0.001 0.000 0.266 239 R C -0.613 175.869 176.300 0.302 0.000 1.034 239 R CA -0.831 55.411 56.100 0.236 0.000 0.944 239 R CB 1.299 31.681 30.300 0.136 0.000 1.219 239 R HN 0.744 nan 8.270 nan 0.000 0.474 240 A N 1.544 124.485 122.820 0.202 0.000 2.511 240 A HA -0.180 4.139 4.320 -0.001 0.000 0.297 240 A C 0.293 178.040 177.584 0.271 0.000 1.476 240 A CA 1.322 53.487 52.037 0.214 0.000 0.757 240 A CB -1.892 17.215 19.000 0.178 0.000 1.072 240 A HN 0.679 nan 8.150 nan 0.000 0.413 241 D N -0.290 120.214 120.400 0.173 0.000 2.423 241 D HA 0.336 4.975 4.640 -0.001 0.000 0.238 241 D C -0.181 176.170 176.300 0.086 0.000 1.142 241 D CA 0.490 54.556 54.000 0.109 0.000 0.884 241 D CB 0.890 41.719 40.800 0.048 0.000 1.199 241 D HN 0.426 nan 8.370 nan 0.000 0.438 242 D N 1.668 122.101 120.400 0.055 0.000 2.473 242 D HA 0.370 5.009 4.640 -0.001 0.000 0.253 242 D C -1.099 175.201 176.300 -0.001 0.000 1.233 242 D CA -0.566 53.456 54.000 0.037 0.000 0.908 242 D CB 0.469 41.302 40.800 0.055 0.000 1.170 242 D HN 0.396 nan 8.370 nan 0.000 0.558 243 I N 2.757 123.321 120.570 -0.011 0.000 2.465 243 I HA 0.383 4.553 4.170 -0.001 0.000 0.291 243 I C -0.369 175.724 176.117 -0.038 0.000 1.014 243 I CA -0.764 60.515 61.300 -0.035 0.000 1.093 243 I CB 2.020 39.996 38.000 -0.040 0.000 1.267 243 I HN 0.214 nan 8.210 nan 0.000 0.431 244 Q N 5.745 125.508 119.800 -0.061 0.000 2.375 244 Q HA 0.702 5.041 4.340 -0.001 0.000 0.271 244 Q C -1.280 174.663 176.000 -0.096 0.000 1.074 244 Q CA -0.446 55.316 55.803 -0.069 0.000 0.808 244 Q CB 3.505 32.200 28.738 -0.072 0.000 1.327 244 Q HN 0.508 nan 8.270 nan 0.000 0.441 245 I N 1.864 122.386 120.570 -0.079 0.000 2.466 245 I HA 0.567 4.736 4.170 -0.001 0.000 0.289 245 I C -0.609 175.464 176.117 -0.073 0.000 1.026 245 I CA -0.647 60.603 61.300 -0.083 0.000 1.078 245 I CB 1.548 39.513 38.000 -0.060 0.000 1.249 245 I HN 0.387 nan 8.210 nan 0.000 0.429 246 R N 2.915 123.362 120.500 -0.089 0.000 2.808 246 R HA 0.333 4.672 4.340 -0.001 0.000 0.272 246 R C -1.156 175.119 176.300 -0.043 0.000 0.995 246 R CA -1.085 54.979 56.100 -0.060 0.000 0.917 246 R CB 2.029 32.290 30.300 -0.066 0.000 1.217 246 R HN 0.507 nan 8.270 nan 0.000 0.471 247 D N 1.039 121.428 120.400 -0.017 0.000 2.417 247 D HA 0.036 4.676 4.640 -0.001 0.000 0.250 247 D C 0.441 176.745 176.300 0.007 0.000 1.166 247 D CA 0.246 54.243 54.000 -0.006 0.000 0.881 247 D CB 1.533 42.333 40.800 0.000 0.000 1.164 247 D HN 0.642 nan 8.370 nan 0.000 0.467 248 A N 4.124 126.949 122.820 0.009 0.000 2.169 248 A HA -0.072 4.247 4.320 -0.001 0.000 0.212 248 A C 1.480 179.090 177.584 0.043 0.000 1.153 248 A CA 0.600 52.658 52.037 0.035 0.000 0.756 248 A CB 0.205 19.222 19.000 0.029 0.000 0.813 248 A HN 0.538 nan 8.150 nan 0.000 0.471 249 D N -0.717 119.697 120.400 0.022 0.000 2.259 249 D HA -0.049 4.590 4.640 -0.001 0.000 0.216 249 D C 2.074 178.376 176.300 0.003 0.000 0.961 249 D CA 2.016 56.022 54.000 0.011 0.000 0.878 249 D CB -0.271 40.533 40.800 0.007 0.000 1.009 249 D HN 0.562 nan 8.370 nan 0.000 0.490 250 T N -1.879 112.679 114.554 0.007 0.000 3.014 250 T HA 0.186 4.535 4.350 -0.001 0.000 0.250 250 T C 1.389 176.095 174.700 0.010 0.000 1.060 250 T CA -0.122 61.979 62.100 0.002 0.000 1.040 250 T CB 0.385 69.254 68.868 0.002 0.000 0.971 250 T HN 0.135 nan 8.240 nan 0.000 0.497 251 L N -0.310 120.932 121.223 0.033 0.000 4.759 251 L HA -0.145 4.194 4.340 -0.001 0.000 0.419 251 L C 0.183 177.081 176.870 0.046 0.000 1.093 251 L CA 0.150 55.030 54.840 0.067 0.000 1.037 251 L CB -2.110 39.999 42.059 0.083 0.000 2.095 251 L HN 0.400 nan 8.230 nan 0.000 0.739 252 L N -0.617 120.619 121.223 0.023 0.000 2.635 252 L HA 0.337 4.676 4.340 -0.001 0.000 0.250 252 L C 1.086 177.959 176.870 0.005 0.000 1.117 252 L CA -0.589 54.259 54.840 0.014 0.000 0.834 252 L CB 0.629 42.694 42.059 0.009 0.000 1.544 252 L HN -0.109 nan 8.230 nan 0.000 0.511 253 E N -0.154 120.047 120.200 0.002 0.000 2.415 253 E HA 0.078 4.428 4.350 -0.001 0.000 0.262 253 E C -0.300 176.296 176.600 -0.006 0.000 1.038 253 E CA -0.530 55.867 56.400 -0.004 0.000 0.921 253 E CB 1.020 30.718 29.700 -0.003 0.000 0.950 253 E HN 0.282 nan 8.360 nan 0.000 0.438 254 V N 2.888 122.796 119.914 -0.011 0.000 2.673 254 V HA 0.216 4.335 4.120 -0.001 0.000 0.303 254 V C 0.726 176.815 176.094 -0.008 0.000 1.046 254 V CA 0.744 63.037 62.300 -0.011 0.000 1.126 254 V CB 0.455 32.268 31.823 -0.016 0.000 0.934 254 V HN 0.945 nan 8.190 nan 0.000 0.487 255 S N 2.510 118.206 115.700 -0.006 0.000 2.740 255 S HA 0.671 5.141 4.470 -0.001 0.000 0.300 255 S C 0.965 175.563 174.600 -0.004 0.000 1.147 255 S CA -0.035 58.162 58.200 -0.004 0.000 0.871 255 S CB 1.653 64.851 63.200 -0.002 0.000 1.173 255 S HN 0.783 nan 8.310 nan 0.000 0.510 256 E N 0.130 120.328 120.200 -0.003 0.000 2.265 256 E HA -0.056 4.293 4.350 -0.001 0.000 0.196 256 E C 1.732 178.331 176.600 -0.002 0.000 0.996 256 E CA 1.799 58.198 56.400 -0.003 0.000 0.832 256 E CB -1.532 28.167 29.700 -0.002 0.000 0.756 256 E HN 0.894 nan 8.360 nan 0.000 0.491 257 T N -2.152 112.401 114.554 -0.001 0.000 3.107 257 T HA 0.240 4.589 4.350 -0.001 0.000 0.249 257 T C 1.013 175.712 174.700 -0.000 0.000 1.096 257 T CA 0.343 62.443 62.100 -0.000 0.000 1.012 257 T CB 0.141 69.009 68.868 0.001 0.000 0.977 257 T HN 0.152 nan 8.240 nan 0.000 0.527 258 S N 1.421 117.120 115.700 -0.002 0.000 2.549 258 S HA 0.216 4.685 4.470 -0.001 0.000 0.283 258 S C 1.002 175.601 174.600 -0.001 0.000 1.320 258 S CA -0.691 57.507 58.200 -0.002 0.000 1.058 258 S CB 1.210 64.407 63.200 -0.005 0.000 0.882 258 S HN 0.345 nan 8.310 nan 0.000 0.498 259 K N 2.204 122.605 120.400 0.001 0.000 2.391 259 K HA 0.269 4.589 4.320 -0.001 0.000 0.197 259 K C 0.398 176.999 176.600 0.002 0.000 1.087 259 K CA 0.191 56.479 56.287 0.002 0.000 1.012 259 K CB 0.401 32.903 32.500 0.005 0.000 0.925 259 K HN 0.631 nan 8.250 nan 0.000 0.547 260 R N -0.646 119.855 120.500 0.002 0.000 2.668 260 R HA 0.721 5.061 4.340 -0.001 0.000 0.272 260 R C -1.434 174.863 176.300 -0.005 0.000 1.019 260 R CA -0.576 55.525 56.100 0.002 0.000 0.894 260 R CB 2.276 32.581 30.300 0.010 0.000 1.228 260 R HN 0.213 nan 8.270 nan 0.000 0.460 261 A N 1.451 124.263 122.820 -0.013 0.000 2.374 261 A HA 0.643 4.962 4.320 -0.001 0.000 0.317 261 A C -1.180 176.379 177.584 -0.041 0.000 1.094 261 A CA -0.739 51.281 52.037 -0.028 0.000 0.765 261 A CB 2.118 21.098 19.000 -0.034 0.000 1.268 261 A HN 0.393 nan 8.150 nan 0.000 0.438 262 V N 3.539 123.407 119.914 -0.076 0.000 2.384 262 V HA 0.617 4.736 4.120 -0.001 0.000 0.287 262 V C -0.923 175.073 176.094 -0.164 0.000 1.020 262 V CA -0.554 61.670 62.300 -0.127 0.000 0.850 262 V CB 0.826 32.524 31.823 -0.209 0.000 0.987 262 V HN 0.639 nan 8.190 nan 0.000 0.436 263 I N 7.721 128.214 120.570 -0.129 0.000 2.336 263 I HA 0.458 4.627 4.170 -0.001 0.000 0.292 263 I C -0.465 175.567 176.117 -0.142 0.000 0.991 263 I CA -0.231 60.994 61.300 -0.125 0.000 1.227 263 I CB 1.394 39.343 38.000 -0.084 0.000 1.366 263 I HN 0.388 nan 8.210 nan 0.000 0.466 264 L N 7.463 128.588 121.223 -0.163 0.000 2.341 264 L HA 0.814 5.153 4.340 -0.001 0.000 0.278 264 L C -0.501 176.313 176.870 -0.093 0.000 1.005 264 L CA -0.999 53.754 54.840 -0.145 0.000 0.818 264 L CB 1.796 43.732 42.059 -0.205 0.000 1.259 264 L HN 0.449 nan 8.230 nan 0.000 0.418 265 V N 0.009 119.880 119.914 -0.073 0.000 2.888 265 V HA 1.009 5.128 4.120 -0.001 0.000 0.309 265 V C -0.763 175.289 176.094 -0.070 0.000 1.114 265 V CA -0.556 61.703 62.300 -0.069 0.000 0.940 265 V CB 1.775 33.548 31.823 -0.084 0.000 1.021 265 V HN 0.862 nan 8.190 nan 0.000 0.426 266 A N 2.964 125.744 122.820 -0.068 0.000 2.393 266 A HA 1.090 5.409 4.320 -0.001 0.000 0.306 266 A C -0.184 177.350 177.584 -0.084 0.000 1.050 266 A CA -0.126 51.852 52.037 -0.099 0.000 0.724 266 A CB 1.649 20.590 19.000 -0.097 0.000 1.248 266 A HN 2.630 nan 8.150 nan 0.000 0.424 267 A N 0.950 123.698 122.820 -0.121 0.000 2.594 267 A HA 0.724 5.043 4.320 -0.001 0.000 0.295 267 A C -1.837 175.757 177.584 0.018 0.000 1.071 267 A CA -0.535 51.520 52.037 0.029 0.000 0.685 267 A CB 0.717 19.753 19.000 0.059 0.000 1.285 267 A HN 0.900 nan 8.150 nan 0.000 0.405 268 W N 0.470 121.879 121.300 0.182 0.000 2.417 268 W HA 0.610 5.269 4.660 -0.001 0.000 0.317 268 W C -0.332 176.273 176.519 0.144 0.000 1.121 268 W CA -0.234 57.196 57.345 0.141 0.000 1.208 268 W CB 1.578 31.084 29.460 0.076 0.000 1.253 268 W HN 0.431 nan 8.180 nan 0.000 0.533 269 L N 4.486 125.864 121.223 0.259 0.000 2.366 269 L HA 0.634 4.974 4.340 -0.001 0.000 0.266 269 L C 0.687 177.600 176.870 0.073 0.000 1.010 269 L CA 0.457 55.301 54.840 0.006 0.000 0.879 269 L CB 0.281 42.266 42.059 -0.124 0.000 1.228 269 L HN 0.776 nan 8.230 nan 0.000 0.439 270 G N 3.909 112.744 108.800 0.058 0.000 2.629 270 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.313 270 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.313 270 G C 0.542 175.541 174.900 0.165 0.000 1.217 270 G CA 0.548 45.689 45.100 0.069 0.000 0.994 270 G HN 0.565 nan 8.290 nan 0.000 0.549 271 D N 2.032 122.529 120.400 0.162 0.000 2.349 271 D HA 0.415 5.055 4.640 -0.001 0.000 0.214 271 D C 1.203 177.746 176.300 0.405 0.000 1.063 271 D CA 0.793 54.938 54.000 0.243 0.000 0.847 271 D CB 0.311 41.186 40.800 0.125 0.000 0.933 271 D HN 0.728 nan 8.370 nan 0.000 0.513 272 A N 1.367 124.352 122.820 0.277 0.000 2.327 272 A HA 0.428 4.747 4.320 -0.001 0.000 0.283 272 A C 0.257 177.840 177.584 -0.001 0.000 1.127 272 A CA -0.481 51.637 52.037 0.135 0.000 0.810 272 A CB 0.742 19.774 19.000 0.054 0.000 1.066 272 A HN 0.056 nan 8.150 nan 0.000 0.492 273 R N 3.453 123.725 120.500 -0.381 0.000 2.320 273 R HA 0.534 4.874 4.340 -0.001 0.000 0.319 273 R C -1.515 174.518 176.300 -0.445 0.000 0.969 273 R CA -0.375 55.176 56.100 -0.916 0.000 0.857 273 R CB 0.281 29.529 30.300 -1.754 0.000 1.160 273 R HN 0.725 nan 8.270 nan 0.000 0.491 274 L N 6.569 127.631 121.223 -0.267 0.000 2.334 274 L HA 0.546 4.886 4.340 -0.001 0.000 0.277 274 L C 0.375 177.161 176.870 -0.140 0.000 1.075 274 L CA -0.965 53.800 54.840 -0.124 0.000 0.804 274 L CB 1.372 43.441 42.059 0.018 0.000 1.174 274 L HN 0.630 nan 8.230 nan 0.000 0.438 275 I N -1.353 119.157 120.570 -0.100 0.000 2.892 275 I HA 0.790 4.959 4.170 -0.001 0.000 0.306 275 I C -1.413 174.677 176.117 -0.045 0.000 1.078 275 I CA -0.470 60.782 61.300 -0.080 0.000 1.032 275 I CB 2.509 40.466 38.000 -0.073 0.000 1.229 275 I HN 0.475 nan 8.210 nan 0.000 0.435 276 D N 1.794 122.174 120.400 -0.033 0.000 2.671 276 D HA 0.474 5.113 4.640 -0.001 0.000 0.273 276 D C -1.920 174.379 176.300 -0.002 0.000 1.264 276 D CA -0.328 53.668 54.000 -0.006 0.000 0.788 276 D CB 2.499 43.311 40.800 0.021 0.000 1.324 276 D HN 1.008 nan 8.370 nan 0.000 0.424 277 N N -0.434 118.280 118.700 0.023 0.000 2.710 277 N HA 0.571 5.311 4.740 -0.001 0.000 0.257 277 N C -1.883 173.656 175.510 0.048 0.000 1.327 277 N CA -0.810 52.244 53.050 0.006 0.000 0.861 277 N CB 2.455 40.937 38.487 -0.007 0.000 1.532 277 N HN 0.293 nan 8.380 nan 0.000 0.499 278 K N 1.201 121.614 120.400 0.021 0.000 2.543 278 K HA 0.436 4.755 4.320 -0.001 0.000 0.255 278 K C -1.780 174.824 176.600 0.005 0.000 0.934 278 K CA -0.485 55.831 56.287 0.047 0.000 0.810 278 K CB 1.759 34.299 32.500 0.068 0.000 1.315 278 K HN 0.675 nan 8.250 nan 0.000 0.433 279 M N 3.093 122.706 119.600 0.022 0.000 2.472 279 M HA 0.525 5.005 4.480 -0.001 0.000 0.331 279 M C -1.243 175.064 176.300 0.011 0.000 1.170 279 M CA -0.927 54.379 55.300 0.011 0.000 1.009 279 M CB 2.093 34.711 32.600 0.029 0.000 1.672 279 M HN 0.400 nan 8.290 nan 0.000 0.453 280 V N 2.631 122.545 119.914 0.000 0.000 2.808 280 V HA 0.452 4.571 4.120 -0.001 0.000 0.308 280 V C -1.250 174.844 176.094 -0.000 0.000 1.099 280 V CA -0.593 61.706 62.300 -0.002 0.000 0.920 280 V CB 2.317 34.131 31.823 -0.014 0.000 1.014 280 V HN 0.767 nan 8.190 nan 0.000 0.425 281 E N 5.510 125.711 120.200 0.003 0.000 2.259 281 E HA 0.438 4.787 4.350 -0.001 0.000 0.281 281 E C -0.524 176.075 176.600 -0.001 0.000 1.027 281 E CA -0.104 56.298 56.400 0.004 0.000 0.838 281 E CB 1.779 31.483 29.700 0.007 0.000 1.066 281 E HN 0.623 nan 8.360 nan 0.000 0.401 282 L N 0.000 121.222 121.223 -0.002 0.000 2.949 282 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 282 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 282 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 282 L HN 0.000 nan 8.230 nan 0.000 0.502