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 3ihu_1_B DATA FIRST_RESID 15 DATA SEQUENCE SASDTVFFGI XSGLELGTFV PGQRLVETDL VAHFGVGRNS VREALQRLAA DATA SEQUENCE EGIVDLQRHR GAVIRRLSLQ ETLDVLDVAE RXTGLLARAA TRGSGNQPQV DATA SEQUENCE QALRASVQAL VAAEKAQDGE TFSNARRHFY RTLLEXGDNR ELRRLFPTIH DATA SEQUENCE XPIVHAQHRL ASLRQXRLDD YRRIATAVLA GEPDAAEAAG AAHVKNVRGA DATA SEQUENCE ILDR 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.622 174.600 0.036 0.000 1.055 15 S CA 0.000 58.219 58.200 0.032 0.000 1.107 15 S CB 0.000 63.224 63.200 0.040 0.000 0.593 16 A N 2.588 125.423 122.820 0.026 0.000 1.927 16 A HA -0.090 4.192 4.320 -0.064 0.000 0.220 16 A C 2.423 180.008 177.584 0.002 0.000 1.185 16 A CA 2.573 54.625 52.037 0.024 0.000 0.639 16 A CB -1.373 17.643 19.000 0.026 0.000 0.820 16 A HN 1.221 nan 8.150 nan 0.000 0.451 17 S N -0.289 115.409 115.700 -0.005 0.000 2.368 17 S HA -0.211 4.220 4.470 -0.064 0.000 0.225 17 S C 1.670 176.258 174.600 -0.019 0.000 1.030 17 S CA 1.712 59.896 58.200 -0.027 0.000 0.999 17 S CB -0.577 62.599 63.200 -0.040 0.000 0.844 17 S HN 0.538 nan 8.310 nan 0.000 0.459 18 D N 1.037 121.458 120.400 0.035 0.000 2.133 18 D HA -0.078 4.524 4.640 -0.064 0.000 0.195 18 D C 2.112 178.538 176.300 0.211 0.000 0.997 18 D CA 1.791 55.901 54.000 0.183 0.000 0.840 18 D CB -1.035 39.932 40.800 0.279 0.000 0.947 18 D HN 0.489 nan 8.370 nan 0.000 0.452 19 T N 0.570 115.168 114.554 0.074 0.000 2.652 19 T HA -0.129 4.183 4.350 -0.064 0.000 0.267 19 T C 2.272 176.778 174.700 -0.324 0.000 1.039 19 T CA 1.399 63.495 62.100 -0.008 0.000 1.153 19 T CB -0.502 68.371 68.868 0.007 0.000 0.863 19 T HN -0.016 nan 8.240 nan 0.000 0.428 20 V N 1.035 120.650 119.914 -0.499 0.000 2.295 20 V HA -0.128 3.953 4.120 -0.064 0.000 0.246 20 V C 1.984 177.746 176.094 -0.554 0.000 1.049 20 V CA 1.772 63.529 62.300 -0.904 0.000 1.024 20 V CB -0.861 30.662 31.823 -0.501 0.000 0.648 20 V HN 0.403 nan 8.190 nan 0.000 0.447 21 F N 0.643 120.334 119.950 -0.432 0.000 2.046 21 F HA -0.227 4.264 4.527 -0.060 0.000 0.297 21 F C 2.083 177.587 175.800 -0.494 0.000 1.123 21 F CA 1.999 59.715 58.000 -0.473 0.000 1.199 21 F CB -0.433 38.223 39.000 -0.573 0.000 0.972 21 F HN 0.117 nan 8.300 nan 0.000 0.474 22 F N 0.629 120.559 119.950 -0.032 0.000 2.259 22 F HA 0.071 4.560 4.527 -0.064 0.000 0.298 22 F C 2.667 178.383 175.800 -0.139 0.000 1.088 22 F CA 1.119 59.070 58.000 -0.082 0.000 1.358 22 F CB -1.475 37.563 39.000 0.062 0.000 1.040 22 F HN 0.068 nan 8.300 nan 0.000 0.505 23 G N 0.518 109.305 108.800 -0.022 0.000 2.440 23 G HA2 -0.170 3.752 3.960 -0.064 0.000 0.218 23 G HA3 -0.170 3.752 3.960 -0.064 0.000 0.218 23 G C 1.089 175.980 174.900 -0.014 0.000 1.154 23 G CA 0.443 45.594 45.100 0.085 0.000 0.767 23 G HN 0.201 nan 8.290 nan 0.000 0.552 27 G N 2.687 111.605 108.800 0.196 0.000 2.442 27 G HA2 -0.073 3.849 3.960 -0.064 0.000 0.219 27 G HA3 -0.073 3.849 3.960 -0.064 0.000 0.219 27 G C 1.325 176.409 174.900 0.307 0.000 1.141 27 G CA 1.160 46.491 45.100 0.385 0.000 0.763 27 G HN 0.511 nan 8.290 nan 0.000 0.554 28 L N -0.263 121.077 121.223 0.195 0.000 2.046 28 L HA -0.088 4.214 4.340 -0.064 0.000 0.208 28 L C 2.933 179.914 176.870 0.185 0.000 1.077 28 L CA 1.402 56.342 54.840 0.167 0.000 0.747 28 L CB -0.291 41.822 42.059 0.089 0.000 0.896 28 L HN 0.319 nan 8.230 nan 0.000 0.432 29 E N -0.148 120.161 120.200 0.182 0.000 2.047 29 E HA -0.199 4.113 4.350 -0.064 0.000 0.191 29 E C 2.191 178.921 176.600 0.217 0.000 0.987 29 E CA 1.012 57.555 56.400 0.237 0.000 0.799 29 E CB -0.033 29.761 29.700 0.157 0.000 0.752 29 E HN 0.422 nan 8.360 nan 0.000 0.449 30 L N -0.723 120.604 121.223 0.174 0.000 2.465 30 L HA 0.051 4.353 4.340 -0.064 0.000 0.224 30 L C 1.478 178.415 176.870 0.112 0.000 1.145 30 L CA 0.558 55.483 54.840 0.142 0.000 0.834 30 L CB -0.065 42.077 42.059 0.138 0.000 0.944 30 L HN 0.385 nan 8.230 nan 0.000 0.451 31 G N -0.317 108.554 108.800 0.118 0.000 2.157 31 G HA2 -0.324 3.598 3.960 -0.064 0.000 0.248 31 G HA3 -0.324 3.598 3.960 -0.064 0.000 0.248 31 G C 0.888 175.811 174.900 0.038 0.000 0.979 31 G CA 0.650 45.792 45.100 0.071 0.000 0.650 31 G HN 0.372 nan 8.290 nan 0.000 0.529 32 T N -2.636 111.953 114.554 0.058 0.000 3.067 32 T HA 0.526 4.838 4.350 -0.064 0.000 0.257 32 T C 0.693 175.251 174.700 -0.237 0.000 1.105 32 T CA 0.475 62.535 62.100 -0.066 0.000 1.104 32 T CB 0.170 69.016 68.868 -0.036 0.000 0.925 32 T HN 0.300 nan 8.240 nan 0.000 0.498 33 F N 0.787 120.738 119.950 0.001 0.000 2.508 33 F HA 0.714 5.200 4.527 -0.069 0.000 0.325 33 F C -0.415 175.383 175.800 -0.003 0.000 1.090 33 F CA -1.208 56.788 58.000 -0.007 0.000 0.945 33 F CB 2.238 41.242 39.000 0.008 0.000 1.156 33 F HN -0.193 nan 8.300 nan 0.000 0.463 34 V N 2.907 122.908 119.914 0.146 0.000 2.925 34 V HA 0.452 4.533 4.120 -0.064 0.000 0.311 34 V C -2.429 173.702 176.094 0.061 0.000 1.104 34 V CA -2.411 59.931 62.300 0.070 0.000 0.954 34 V CB 2.527 34.356 31.823 0.010 0.000 1.022 34 V HN 0.469 nan 8.190 nan 0.000 0.427 35 P HA 0.271 nan 4.420 nan 0.000 0.265 35 P C 0.859 178.163 177.300 0.007 0.000 1.193 35 P CA 1.501 64.613 63.100 0.019 0.000 0.765 35 P CB 0.656 32.355 31.700 -0.000 0.000 0.823 36 G N 1.554 110.361 108.800 0.012 0.000 2.225 36 G HA2 -0.285 3.636 3.960 -0.064 0.000 0.254 36 G HA3 -0.285 3.636 3.960 -0.064 0.000 0.254 36 G C 0.296 175.203 174.900 0.013 0.000 0.988 36 G CA -0.129 44.975 45.100 0.006 0.000 0.625 36 G HN 0.655 nan 8.290 nan 0.000 0.527 37 Q N 0.608 120.425 119.800 0.028 0.000 2.313 37 Q HA 0.434 4.735 4.340 -0.064 0.000 0.266 37 Q C 0.546 176.573 176.000 0.045 0.000 0.989 37 Q CA -0.447 55.376 55.803 0.033 0.000 0.890 37 Q CB 0.364 29.134 28.738 0.054 0.000 1.200 37 Q HN 0.461 nan 8.270 nan 0.000 0.396 38 R N 4.129 124.647 120.500 0.030 0.000 2.265 38 R HA 0.323 4.625 4.340 -0.064 0.000 0.314 38 R C -0.892 175.440 176.300 0.053 0.000 1.053 38 R CA -0.240 55.880 56.100 0.033 0.000 0.931 38 R CB 0.452 30.762 30.300 0.017 0.000 1.024 38 R HN 0.602 nan 8.270 nan 0.000 0.457 39 L N 4.661 125.926 121.223 0.071 0.000 2.309 39 L HA 0.458 4.760 4.340 -0.064 0.000 0.282 39 L C -0.617 176.298 176.870 0.075 0.000 1.036 39 L CA -1.133 53.767 54.840 0.101 0.000 0.806 39 L CB 1.884 44.021 42.059 0.130 0.000 1.220 39 L HN 0.344 nan 8.230 nan 0.000 0.429 40 V N 2.773 122.733 119.914 0.077 0.000 2.370 40 V HA 0.154 4.236 4.120 -0.064 0.000 0.283 40 V C 0.873 177.016 176.094 0.082 0.000 1.023 40 V CA -0.422 61.917 62.300 0.063 0.000 0.857 40 V CB 1.403 33.253 31.823 0.045 0.000 0.985 40 V HN 0.805 nan 8.190 nan 0.000 0.443 41 E N 2.131 122.377 120.200 0.076 0.000 2.085 41 E HA -0.233 4.079 4.350 -0.064 0.000 0.194 41 E C 2.067 178.723 176.600 0.094 0.000 0.994 41 E CA 1.895 58.347 56.400 0.087 0.000 0.801 41 E CB -0.014 29.728 29.700 0.071 0.000 0.743 41 E HN 0.989 nan 8.360 nan 0.000 0.453 42 T N -0.361 114.238 114.554 0.075 0.000 2.881 42 T HA -0.152 4.160 4.350 -0.064 0.000 0.270 42 T C 1.345 176.093 174.700 0.080 0.000 1.068 42 T CA 1.370 63.512 62.100 0.070 0.000 1.131 42 T CB -0.139 68.760 68.868 0.052 0.000 0.871 42 T HN -0.055 nan 8.240 nan 0.000 0.479 43 D N 1.365 121.813 120.400 0.080 0.000 2.123 43 D HA 0.089 4.690 4.640 -0.064 0.000 0.200 43 D C 2.138 178.516 176.300 0.130 0.000 0.976 43 D CA 0.648 54.694 54.000 0.078 0.000 0.831 43 D CB -0.335 40.492 40.800 0.047 0.000 0.974 43 D HN 0.374 nan 8.370 nan 0.000 0.469 44 L N 0.275 121.609 121.223 0.184 0.000 2.093 44 L HA -0.121 4.181 4.340 -0.064 0.000 0.208 44 L C 2.474 179.549 176.870 0.342 0.000 1.085 44 L CA 0.446 55.482 54.840 0.326 0.000 0.755 44 L CB -0.279 41.980 42.059 0.333 0.000 0.904 44 L HN -0.063 nan 8.230 nan 0.000 0.435 45 V N 0.169 120.210 119.914 0.212 0.000 2.261 45 V HA -0.317 3.764 4.120 -0.064 0.000 0.246 45 V C 2.772 178.957 176.094 0.151 0.000 1.047 45 V CA 1.969 64.371 62.300 0.171 0.000 1.015 45 V CB -0.845 31.045 31.823 0.111 0.000 0.642 45 V HN 0.488 nan 8.190 nan 0.000 0.446 46 A N -0.914 121.977 122.820 0.118 0.000 1.877 46 A HA -0.303 3.978 4.320 -0.064 0.000 0.216 46 A C 2.282 179.911 177.584 0.074 0.000 1.186 46 A CA 2.136 54.223 52.037 0.083 0.000 0.620 46 A CB -0.944 18.095 19.000 0.064 0.000 0.822 46 A HN 0.728 nan 8.150 nan 0.000 0.443 47 H N -1.751 117.298 119.070 -0.034 0.000 2.326 47 H HA -0.081 4.438 4.556 -0.061 0.000 0.301 47 H C 1.335 176.525 175.328 -0.229 0.000 1.081 47 H CA 1.869 57.806 56.048 -0.184 0.000 1.334 47 H CB -0.125 29.440 29.762 -0.329 0.000 1.385 47 H HN 0.475 nan 8.280 nan 0.000 0.504 48 F N 0.061 120.058 119.950 0.078 0.000 2.765 48 F HA 0.227 4.714 4.527 -0.066 0.000 0.302 48 F C 1.870 177.672 175.800 0.003 0.000 1.111 48 F CA 0.689 58.693 58.000 0.007 0.000 1.359 48 F CB 0.157 39.216 39.000 0.099 0.000 1.097 48 F HN 0.327 nan 8.300 nan 0.000 0.577 49 G N 1.479 110.369 108.800 0.150 0.000 2.249 49 G HA2 -0.175 3.747 3.960 -0.064 0.000 0.273 49 G HA3 -0.175 3.747 3.960 -0.064 0.000 0.273 49 G C 0.055 175.019 174.900 0.106 0.000 1.036 49 G CA 0.380 45.537 45.100 0.096 0.000 0.824 49 G HN 0.544 nan 8.290 nan 0.000 0.504 50 V N -3.032 116.962 119.914 0.134 0.000 3.181 50 V HA 1.038 5.119 4.120 -0.064 0.000 0.314 50 V C 0.943 177.088 176.094 0.085 0.000 1.173 50 V CA -0.321 62.038 62.300 0.099 0.000 1.052 50 V CB 1.579 33.458 31.823 0.093 0.000 1.123 50 V HN 1.262 nan 8.190 nan 0.000 0.454 51 G N 0.023 108.860 108.800 0.062 0.000 2.507 51 G HA2 0.409 4.331 3.960 -0.064 0.000 0.271 51 G HA3 0.409 4.331 3.960 -0.064 0.000 0.271 51 G C 0.608 175.540 174.900 0.054 0.000 1.189 51 G CA -0.038 45.093 45.100 0.052 0.000 0.859 51 G HN 0.854 nan 8.290 nan 0.000 0.542 52 R N 0.602 121.131 120.500 0.050 0.000 2.112 52 R HA -0.180 4.122 4.340 -0.064 0.000 0.242 52 R C 2.677 179.001 176.300 0.039 0.000 1.137 52 R CA 2.087 58.216 56.100 0.048 0.000 0.944 52 R CB -1.306 29.019 30.300 0.041 0.000 0.857 52 R HN 0.833 nan 8.270 nan 0.000 0.435 53 N N -0.079 118.638 118.700 0.030 0.000 2.149 53 N HA -0.113 4.588 4.740 -0.064 0.000 0.188 53 N C 1.707 177.227 175.510 0.017 0.000 1.019 53 N CA 2.171 55.234 53.050 0.021 0.000 0.857 53 N CB -0.309 38.187 38.487 0.016 0.000 0.997 53 N HN 0.307 nan 8.380 nan 0.000 0.426 54 S N -0.901 114.811 115.700 0.020 0.000 2.368 54 S HA -0.054 4.378 4.470 -0.064 0.000 0.224 54 S C 2.037 176.642 174.600 0.008 0.000 1.029 54 S CA 0.931 59.138 58.200 0.012 0.000 0.988 54 S CB -0.330 62.880 63.200 0.018 0.000 0.838 54 S HN 0.184 nan 8.310 nan 0.000 0.462 55 V N 2.213 122.145 119.914 0.029 0.000 2.255 55 V HA -0.221 3.861 4.120 -0.064 0.000 0.247 55 V C 2.518 178.625 176.094 0.022 0.000 1.051 55 V CA 1.753 64.073 62.300 0.034 0.000 1.018 55 V CB -0.623 31.247 31.823 0.078 0.000 0.641 55 V HN 0.386 nan 8.190 nan 0.000 0.445 56 R N -0.258 120.257 120.500 0.026 0.000 2.096 56 R HA -0.215 4.087 4.340 -0.064 0.000 0.240 56 R C 2.323 178.628 176.300 0.009 0.000 1.139 56 R CA 1.999 58.112 56.100 0.021 0.000 0.952 56 R CB -0.390 29.924 30.300 0.024 0.000 0.854 56 R HN 0.655 nan 8.270 nan 0.000 0.436 57 E N 0.293 120.493 120.200 0.000 0.000 2.085 57 E HA -0.195 4.117 4.350 -0.064 0.000 0.194 57 E C 2.078 178.667 176.600 -0.018 0.000 0.994 57 E CA 1.195 57.586 56.400 -0.014 0.000 0.801 57 E CB -0.161 29.525 29.700 -0.025 0.000 0.743 57 E HN 0.369 nan 8.360 nan 0.000 0.453 58 A N 1.385 124.197 122.820 -0.013 0.000 1.908 58 A HA -0.178 4.103 4.320 -0.064 0.000 0.218 58 A C 2.230 179.835 177.584 0.036 0.000 1.181 58 A CA 1.168 53.212 52.037 0.012 0.000 0.627 58 A CB -0.693 18.284 19.000 -0.037 0.000 0.818 58 A HN 0.132 nan 8.150 nan 0.000 0.445 59 L N -0.994 120.233 121.223 0.006 0.000 2.083 59 L HA -0.258 4.044 4.340 -0.064 0.000 0.209 59 L C 2.894 179.773 176.870 0.015 0.000 1.083 59 L CA 1.592 56.435 54.840 0.005 0.000 0.752 59 L CB -0.641 41.423 42.059 0.008 0.000 0.899 59 L HN 0.496 nan 8.230 nan 0.000 0.433 60 Q N -0.469 119.337 119.800 0.011 0.000 2.084 60 Q HA -0.190 4.112 4.340 -0.064 0.000 0.202 60 Q C 2.411 178.418 176.000 0.011 0.000 0.978 60 Q CA 1.301 57.107 55.803 0.006 0.000 0.844 60 Q CB -0.082 28.654 28.738 -0.004 0.000 0.898 60 Q HN 0.413 nan 8.270 nan 0.000 0.426 61 R N 0.363 120.872 120.500 0.014 0.000 2.073 61 R HA -0.103 4.198 4.340 -0.064 0.000 0.234 61 R C 2.379 178.777 176.300 0.162 0.000 1.134 61 R CA 1.070 57.180 56.100 0.016 0.000 0.952 61 R CB -0.445 29.794 30.300 -0.102 0.000 0.850 61 R HN 0.269 nan 8.270 nan 0.000 0.433 62 L N 0.234 121.586 121.223 0.214 0.000 2.043 62 L HA -0.235 4.067 4.340 -0.064 0.000 0.212 62 L C 2.699 179.593 176.870 0.041 0.000 1.075 62 L CA 1.469 56.365 54.840 0.095 0.000 0.752 62 L CB -0.591 41.431 42.059 -0.062 0.000 0.891 62 L HN 0.268 nan 8.230 nan 0.000 0.432 63 A N -0.154 122.684 122.820 0.029 0.000 1.877 63 A HA -0.180 4.102 4.320 -0.064 0.000 0.216 63 A C 2.512 180.108 177.584 0.019 0.000 1.186 63 A CA 1.689 53.734 52.037 0.014 0.000 0.620 63 A CB -0.787 18.217 19.000 0.008 0.000 0.822 63 A HN 0.412 nan 8.150 nan 0.000 0.443 64 A N -0.265 122.569 122.820 0.023 0.000 2.024 64 A HA -0.140 4.142 4.320 -0.064 0.000 0.220 64 A C 1.656 179.256 177.584 0.026 0.000 1.164 64 A CA 1.554 53.601 52.037 0.017 0.000 0.643 64 A CB -0.337 18.665 19.000 0.003 0.000 0.806 64 A HN 0.553 nan 8.150 nan 0.000 0.451 65 E N -0.939 119.290 120.200 0.048 0.000 2.465 65 E HA 0.216 4.528 4.350 -0.064 0.000 0.191 65 E C 0.957 177.573 176.600 0.027 0.000 1.053 65 E CA 0.444 56.875 56.400 0.052 0.000 0.869 65 E CB -0.286 29.476 29.700 0.102 0.000 0.977 65 E HN 0.731 nan 8.360 nan 0.000 0.483 66 G N 2.274 111.085 108.800 0.017 0.000 2.273 66 G HA2 -0.242 3.680 3.960 -0.064 0.000 0.280 66 G HA3 -0.242 3.680 3.960 -0.064 0.000 0.280 66 G C 0.762 175.660 174.900 -0.002 0.000 1.047 66 G CA 0.318 45.423 45.100 0.008 0.000 0.869 66 G HN 0.271 nan 8.290 nan 0.000 0.502 67 I N -0.886 119.673 120.570 -0.018 0.000 2.927 67 I HA 0.191 4.323 4.170 -0.064 0.000 0.268 67 I C 1.566 177.663 176.117 -0.034 0.000 1.153 67 I CA 1.463 62.738 61.300 -0.041 0.000 1.459 67 I CB -0.409 37.529 38.000 -0.104 0.000 1.149 67 I HN 0.472 nan 8.210 nan 0.000 0.443 68 V N -1.825 118.072 119.914 -0.028 0.000 3.074 68 V HA 0.653 4.735 4.120 -0.064 0.000 0.314 68 V C -1.298 174.792 176.094 -0.007 0.000 1.117 68 V CA -0.833 61.456 62.300 -0.017 0.000 1.014 68 V CB 2.843 34.652 31.823 -0.023 0.000 1.057 68 V HN -0.021 nan 8.190 nan 0.000 0.438 69 D N 2.236 122.635 120.400 -0.003 0.000 2.391 69 D HA 0.568 5.169 4.640 -0.064 0.000 0.245 69 D C -0.325 175.972 176.300 -0.004 0.000 1.069 69 D CA -0.108 53.891 54.000 -0.003 0.000 0.831 69 D CB 2.239 43.037 40.800 -0.003 0.000 1.204 69 D HN 0.601 nan 8.370 nan 0.000 0.503 70 L N 1.672 122.892 121.223 -0.005 0.000 2.417 70 L HA 0.172 4.473 4.340 -0.064 0.000 0.268 70 L C 0.726 177.585 176.870 -0.018 0.000 1.158 70 L CA -0.348 54.488 54.840 -0.006 0.000 0.819 70 L CB 0.427 42.484 42.059 -0.004 0.000 1.112 70 L HN 0.129 nan 8.230 nan 0.000 0.458 71 Q N 0.817 120.603 119.800 -0.024 0.000 2.180 71 Q HA 0.502 4.804 4.340 -0.064 0.000 0.241 71 Q C 0.077 176.022 176.000 -0.093 0.000 0.970 71 Q CA -0.479 55.291 55.803 -0.054 0.000 0.919 71 Q CB 0.936 29.645 28.738 -0.048 0.000 1.222 71 Q HN 0.569 nan 8.270 nan 0.000 0.482 72 R N 0.664 121.049 120.500 -0.192 0.000 2.522 72 R HA 0.215 4.517 4.340 -0.064 0.000 0.284 72 R C -0.091 175.954 176.300 -0.424 0.000 1.032 72 R CA 1.390 57.264 56.100 -0.378 0.000 1.049 72 R CB -1.558 28.365 30.300 -0.628 0.000 0.956 72 R HN 1.060 nan 8.270 nan 0.000 0.422 73 H N -0.672 118.404 119.070 0.010 0.000 4.836 73 H HA -0.284 4.235 4.556 -0.062 0.000 0.067 73 H C 0.435 175.771 175.328 0.013 0.000 0.594 73 H CA 1.849 57.903 56.048 0.011 0.000 0.978 73 H CB -0.895 28.873 29.762 0.011 0.000 0.436 73 H HN 0.929 nan 8.280 nan 0.000 0.790 74 R N 1.197 121.764 120.500 0.112 0.000 2.643 74 R HA 0.583 4.885 4.340 -0.064 0.000 0.269 74 R C -0.285 176.038 176.300 0.039 0.000 1.037 74 R CA -0.458 55.685 56.100 0.072 0.000 0.894 74 R CB 2.664 33.014 30.300 0.084 0.000 1.238 74 R HN 0.949 nan 8.270 nan 0.000 0.459 75 G N -0.055 108.767 108.800 0.037 0.000 2.612 75 G HA2 0.385 4.306 3.960 -0.064 0.000 0.686 75 G HA3 0.385 4.306 3.960 -0.064 0.000 0.686 75 G C -1.065 173.847 174.900 0.021 0.000 1.274 75 G CA -0.325 44.794 45.100 0.032 0.000 0.849 75 G HN 1.324 nan 8.290 nan 0.000 0.595 76 A N -1.450 121.385 122.820 0.024 0.000 2.586 76 A HA 0.964 5.245 4.320 -0.064 0.000 0.290 76 A C -1.056 176.541 177.584 0.022 0.000 1.086 76 A CA 0.133 52.179 52.037 0.016 0.000 0.665 76 A CB 1.744 20.752 19.000 0.013 0.000 1.279 76 A HN 2.159 nan 8.150 nan 0.000 0.423 77 V N 1.473 121.396 119.914 0.015 0.000 2.577 77 V HA 0.363 4.445 4.120 -0.064 0.000 0.303 77 V C -0.291 175.813 176.094 0.016 0.000 1.042 77 V CA -0.290 62.022 62.300 0.019 0.000 0.872 77 V CB 1.596 33.425 31.823 0.010 0.000 0.998 77 V HN 0.750 nan 8.190 nan 0.000 0.423 78 I N 4.400 124.986 120.570 0.028 0.000 2.618 78 I HA 0.177 4.308 4.170 -0.064 0.000 0.284 78 I C 1.072 177.198 176.117 0.014 0.000 1.146 78 I CA 0.024 61.336 61.300 0.020 0.000 1.425 78 I CB 0.249 38.276 38.000 0.045 0.000 1.383 78 I HN 0.537 nan 8.210 nan 0.000 0.562 79 R N 5.363 125.867 120.500 0.007 0.000 2.679 79 R HA 0.309 4.611 4.340 -0.064 0.000 0.268 79 R C -0.035 176.272 176.300 0.011 0.000 1.044 79 R CA -0.071 56.034 56.100 0.008 0.000 1.105 79 R CB 0.560 30.864 30.300 0.007 0.000 0.989 79 R HN 0.562 nan 8.270 nan 0.000 0.447 80 R N 2.591 123.097 120.500 0.009 0.000 2.673 80 R HA 0.400 4.701 4.340 -0.064 0.000 0.281 80 R C -1.373 174.934 176.300 0.012 0.000 0.991 80 R CA -0.606 55.496 56.100 0.004 0.000 0.896 80 R CB 1.208 31.504 30.300 -0.007 0.000 1.201 80 R HN 0.445 nan 8.270 nan 0.000 0.457 81 L N 3.116 124.353 121.223 0.023 0.000 2.329 81 L HA 0.437 4.739 4.340 -0.064 0.000 0.279 81 L C 0.427 177.327 176.870 0.050 0.000 1.014 81 L CA -0.961 53.905 54.840 0.044 0.000 0.814 81 L CB 1.965 44.069 42.059 0.075 0.000 1.257 81 L HN 0.838 nan 8.230 nan 0.000 0.424 82 S N 1.528 117.252 115.700 0.040 0.000 2.589 82 S HA 0.063 4.495 4.470 -0.064 0.000 0.265 82 S C 0.901 175.539 174.600 0.062 0.000 1.342 82 S CA -0.571 57.653 58.200 0.041 0.000 1.005 82 S CB 0.946 64.161 63.200 0.025 0.000 0.909 82 S HN 0.582 nan 8.310 nan 0.000 0.555 83 L N 0.847 122.105 121.223 0.059 0.000 2.042 83 L HA -0.078 4.224 4.340 -0.064 0.000 0.210 83 L C 2.721 179.606 176.870 0.024 0.000 1.076 83 L CA 2.257 57.130 54.840 0.055 0.000 0.749 83 L CB -1.357 40.726 42.059 0.039 0.000 0.893 83 L HN 0.961 nan 8.230 nan 0.000 0.432 84 Q N -0.057 119.753 119.800 0.018 0.000 2.124 84 Q HA -0.220 4.082 4.340 -0.064 0.000 0.202 84 Q C 2.083 178.089 176.000 0.008 0.000 0.977 84 Q CA 2.039 57.847 55.803 0.008 0.000 0.850 84 Q CB -0.174 28.567 28.738 0.006 0.000 0.901 84 Q HN 0.661 nan 8.270 nan 0.000 0.429 85 E N -1.134 119.076 120.200 0.018 0.000 2.153 85 E HA -0.142 4.169 4.350 -0.064 0.000 0.194 85 E C 1.819 178.432 176.600 0.020 0.000 0.988 85 E CA 1.432 57.843 56.400 0.019 0.000 0.811 85 E CB 0.018 29.733 29.700 0.025 0.000 0.746 85 E HN 0.372 nan 8.360 nan 0.000 0.466 86 T N 1.361 115.932 114.554 0.028 0.000 2.701 86 T HA -0.106 4.206 4.350 -0.064 0.000 0.263 86 T C 1.930 176.612 174.700 -0.030 0.000 1.040 86 T CA 0.797 62.903 62.100 0.010 0.000 1.147 86 T CB -0.214 68.656 68.868 0.004 0.000 0.865 86 T HN 0.089 nan 8.240 nan 0.000 0.426 87 L N 0.974 122.176 121.223 -0.035 0.000 2.079 87 L HA -0.161 4.141 4.340 -0.064 0.000 0.210 87 L C 2.462 179.316 176.870 -0.026 0.000 1.081 87 L CA 1.196 56.012 54.840 -0.039 0.000 0.752 87 L CB -0.660 41.380 42.059 -0.032 0.000 0.896 87 L HN 0.191 nan 8.230 nan 0.000 0.433 88 D N -0.329 120.062 120.400 -0.014 0.000 2.097 88 D HA -0.149 4.453 4.640 -0.064 0.000 0.195 88 D C 2.347 178.641 176.300 -0.010 0.000 0.989 88 D CA 1.094 55.089 54.000 -0.009 0.000 0.827 88 D CB -0.292 40.507 40.800 -0.002 0.000 0.966 88 D HN 0.074 nan 8.370 nan 0.000 0.456 89 V N 0.977 120.886 119.914 -0.008 0.000 2.287 89 V HA -0.231 3.851 4.120 -0.064 0.000 0.248 89 V C 2.626 178.708 176.094 -0.021 0.000 1.053 89 V CA 1.241 63.536 62.300 -0.009 0.000 1.027 89 V CB -0.491 31.334 31.823 0.003 0.000 0.646 89 V HN 0.203 nan 8.190 nan 0.000 0.447 90 L N -0.450 120.754 121.223 -0.031 0.000 2.083 90 L HA -0.179 4.123 4.340 -0.064 0.000 0.209 90 L C 2.391 179.240 176.870 -0.035 0.000 1.083 90 L CA 1.456 56.270 54.840 -0.043 0.000 0.752 90 L CB -0.705 41.317 42.059 -0.062 0.000 0.899 90 L HN 0.331 nan 8.230 nan 0.000 0.433 91 D N -0.240 120.144 120.400 -0.027 0.000 2.104 91 D HA -0.164 4.438 4.640 -0.064 0.000 0.194 91 D C 2.294 178.585 176.300 -0.015 0.000 0.994 91 D CA 1.297 55.285 54.000 -0.019 0.000 0.830 91 D CB -0.091 40.700 40.800 -0.015 0.000 0.959 91 D HN 0.074 nan 8.370 nan 0.000 0.452 92 V N 1.205 121.109 119.914 -0.016 0.000 2.358 92 V HA -0.210 3.871 4.120 -0.064 0.000 0.246 92 V C 2.504 178.585 176.094 -0.022 0.000 1.047 92 V CA 1.769 64.060 62.300 -0.015 0.000 1.035 92 V CB -0.754 31.061 31.823 -0.014 0.000 0.658 92 V HN 0.183 nan 8.190 nan 0.000 0.452 93 A N -0.404 122.396 122.820 -0.033 0.000 1.933 93 A HA -0.264 4.018 4.320 -0.064 0.000 0.218 93 A C 2.278 179.850 177.584 -0.020 0.000 1.175 93 A CA 1.927 53.935 52.037 -0.048 0.000 0.628 93 A CB -0.492 18.474 19.000 -0.058 0.000 0.814 93 A HN 0.647 nan 8.150 nan 0.000 0.444 94 E N 0.123 120.314 120.200 -0.013 0.000 2.038 94 E HA -0.187 4.124 4.350 -0.064 0.000 0.195 94 E C 1.045 177.657 176.600 0.020 0.000 1.000 94 E CA 0.675 57.077 56.400 0.004 0.000 0.803 94 E CB -0.041 29.653 29.700 -0.009 0.000 0.750 94 E HN 0.628 nan 8.360 nan 0.000 0.448 98 G N 2.010 110.865 108.800 0.090 0.000 2.446 98 G HA2 -0.148 3.773 3.960 -0.064 0.000 0.217 98 G HA3 -0.148 3.773 3.960 -0.064 0.000 0.217 98 G C 1.463 176.401 174.900 0.065 0.000 1.168 98 G CA 1.434 46.581 45.100 0.078 0.000 0.771 98 G HN 0.381 nan 8.290 nan 0.000 0.551 99 L N 0.163 121.418 121.223 0.054 0.000 2.046 99 L HA 0.082 4.384 4.340 -0.064 0.000 0.208 99 L C 2.579 179.480 176.870 0.052 0.000 1.077 99 L CA 1.555 56.422 54.840 0.045 0.000 0.747 99 L CB -0.783 41.299 42.059 0.038 0.000 0.896 99 L HN 0.208 nan 8.230 nan 0.000 0.432 100 L N 0.046 121.312 121.223 0.073 0.000 1.971 100 L HA -0.206 4.096 4.340 -0.064 0.000 0.215 100 L C 2.551 179.456 176.870 0.058 0.000 1.072 100 L CA 2.379 57.270 54.840 0.085 0.000 0.758 100 L CB -1.152 40.995 42.059 0.146 0.000 0.889 100 L HN 0.306 nan 8.230 nan 0.000 0.433 101 A N -0.636 122.229 122.820 0.075 0.000 1.908 101 A HA -0.285 3.996 4.320 -0.064 0.000 0.218 101 A C 2.540 180.141 177.584 0.028 0.000 1.181 101 A CA 2.047 54.114 52.037 0.050 0.000 0.627 101 A CB -0.732 18.319 19.000 0.086 0.000 0.818 101 A HN 0.546 nan 8.150 nan 0.000 0.445 102 R N -0.463 120.057 120.500 0.035 0.000 2.070 102 R HA -0.113 4.189 4.340 -0.064 0.000 0.233 102 R C 2.322 178.629 176.300 0.011 0.000 1.137 102 R CA 1.543 57.657 56.100 0.023 0.000 0.945 102 R CB -0.454 29.862 30.300 0.026 0.000 0.845 102 R HN 0.433 nan 8.270 nan 0.000 0.430 103 A N 0.552 123.378 122.820 0.010 0.000 2.019 103 A HA -0.067 4.215 4.320 -0.064 0.000 0.219 103 A C 2.244 179.819 177.584 -0.016 0.000 1.164 103 A CA 1.561 53.598 52.037 -0.001 0.000 0.644 103 A CB -0.554 18.447 19.000 0.001 0.000 0.805 103 A HN 0.557 nan 8.150 nan 0.000 0.449 104 A N -0.112 122.694 122.820 -0.022 0.000 2.067 104 A HA -0.022 4.260 4.320 -0.064 0.000 0.219 104 A C 2.311 179.871 177.584 -0.040 0.000 1.158 104 A CA 2.067 54.077 52.037 -0.046 0.000 0.661 104 A CB -1.304 17.653 19.000 -0.072 0.000 0.801 104 A HN 0.781 nan 8.150 nan 0.000 0.452 105 T N -1.409 113.131 114.554 -0.023 0.000 2.778 105 T HA -0.242 4.070 4.350 -0.064 0.000 0.269 105 T C 1.821 176.510 174.700 -0.018 0.000 1.050 105 T CA 1.475 63.565 62.100 -0.017 0.000 1.137 105 T CB -0.519 68.345 68.868 -0.006 0.000 0.860 105 T HN 0.578 nan 8.240 nan 0.000 0.468 106 R N 1.048 121.537 120.500 -0.019 0.000 2.170 106 R HA 0.019 4.321 4.340 -0.064 0.000 0.242 106 R C 2.501 178.786 176.300 -0.025 0.000 1.145 106 R CA 1.201 57.289 56.100 -0.020 0.000 0.984 106 R CB -0.502 29.786 30.300 -0.019 0.000 0.869 106 R HN 0.591 nan 8.270 nan 0.000 0.455 107 G N -0.245 108.535 108.800 -0.033 0.000 3.337 107 G HA2 -0.058 3.863 3.960 -0.064 0.000 0.246 107 G HA3 -0.058 3.863 3.960 -0.064 0.000 0.246 107 G C 1.043 175.922 174.900 -0.035 0.000 1.131 107 G CA 0.050 45.127 45.100 -0.038 0.000 0.773 107 G HN 0.313 nan 8.290 nan 0.000 0.544 108 S N -0.377 115.306 115.700 -0.029 0.000 2.469 108 S HA 0.027 4.459 4.470 -0.064 0.000 0.238 108 S C 2.115 176.704 174.600 -0.018 0.000 0.998 108 S CA 1.028 59.214 58.200 -0.024 0.000 0.957 108 S CB -0.040 63.150 63.200 -0.017 0.000 0.764 108 S HN 0.271 nan 8.310 nan 0.000 0.514 109 G N 1.131 109.921 108.800 -0.017 0.000 3.042 109 G HA2 0.069 3.990 3.960 -0.064 0.000 0.212 109 G HA3 0.069 3.990 3.960 -0.064 0.000 0.212 109 G C 0.403 175.293 174.900 -0.016 0.000 1.166 109 G CA -0.455 44.636 45.100 -0.014 0.000 0.767 109 G HN 0.478 nan 8.290 nan 0.000 0.546 110 N N 1.133 119.820 118.700 -0.021 0.000 2.439 110 N HA 0.084 4.786 4.740 -0.064 0.000 0.243 110 N C 1.142 176.640 175.510 -0.020 0.000 1.088 110 N CA -0.272 52.766 53.050 -0.022 0.000 0.940 110 N CB 0.854 39.324 38.487 -0.029 0.000 1.180 110 N HN 0.049 nan 8.380 nan 0.000 0.505 111 Q N 2.911 122.702 119.800 -0.014 0.000 2.084 111 Q HA -0.045 4.257 4.340 -0.064 0.000 0.202 111 Q C -0.842 175.152 176.000 -0.010 0.000 0.978 111 Q CA 1.354 57.151 55.803 -0.011 0.000 0.844 111 Q CB -1.109 27.625 28.738 -0.007 0.000 0.898 111 Q HN 0.572 nan 8.270 nan 0.000 0.426 112 P HA -0.148 nan 4.420 nan 0.000 0.215 112 P C 1.265 178.560 177.300 -0.008 0.000 1.153 112 P CA 1.424 64.520 63.100 -0.007 0.000 0.853 112 P CB -0.040 31.654 31.700 -0.008 0.000 0.788 113 Q N -1.031 118.756 119.800 -0.022 0.000 2.123 113 Q HA -0.072 4.230 4.340 -0.064 0.000 0.199 113 Q C 2.106 178.081 176.000 -0.040 0.000 0.966 113 Q CA 0.958 56.739 55.803 -0.038 0.000 0.845 113 Q CB -0.633 28.070 28.738 -0.058 0.000 0.907 113 Q HN 0.069 nan 8.270 nan 0.000 0.439 114 V N 1.140 121.036 119.914 -0.030 0.000 2.255 114 V HA -0.302 3.780 4.120 -0.064 0.000 0.247 114 V C 2.258 178.348 176.094 -0.008 0.000 1.051 114 V CA 1.766 64.052 62.300 -0.023 0.000 1.018 114 V CB -0.508 31.306 31.823 -0.015 0.000 0.641 114 V HN 0.392 nan 8.190 nan 0.000 0.445 115 Q N -0.270 119.531 119.800 0.001 0.000 2.124 115 Q HA -0.096 4.206 4.340 -0.064 0.000 0.202 115 Q C 2.392 178.411 176.000 0.032 0.000 0.977 115 Q CA 1.804 57.615 55.803 0.013 0.000 0.850 115 Q CB -0.822 27.922 28.738 0.010 0.000 0.901 115 Q HN 0.662 nan 8.270 nan 0.000 0.429 116 A N 0.684 123.527 122.820 0.039 0.000 1.933 116 A HA -0.156 4.126 4.320 -0.064 0.000 0.218 116 A C 2.136 179.780 177.584 0.101 0.000 1.175 116 A CA 1.247 53.348 52.037 0.107 0.000 0.628 116 A CB -0.561 18.510 19.000 0.118 0.000 0.814 116 A HN 0.314 nan 8.150 nan 0.000 0.444 117 L N -0.330 120.893 121.223 0.000 0.000 2.072 117 L HA -0.057 4.244 4.340 -0.064 0.000 0.205 117 L C 2.496 179.401 176.870 0.059 0.000 1.079 117 L CA 1.638 56.457 54.840 -0.035 0.000 0.752 117 L CB -0.460 41.536 42.059 -0.104 0.000 0.906 117 L HN 0.319 nan 8.230 nan 0.000 0.436 118 R N -0.747 119.781 120.500 0.047 0.000 2.096 118 R HA -0.128 4.174 4.340 -0.064 0.000 0.235 118 R C 2.198 178.535 176.300 0.062 0.000 1.127 118 R CA 1.284 57.417 56.100 0.055 0.000 0.968 118 R CB -0.633 29.688 30.300 0.035 0.000 0.861 118 R HN 0.485 nan 8.270 nan 0.000 0.440 119 A N 1.077 123.937 122.820 0.067 0.000 1.930 119 A HA -0.173 4.108 4.320 -0.064 0.000 0.217 119 A C 2.250 179.880 177.584 0.076 0.000 1.175 119 A CA 1.769 53.840 52.037 0.056 0.000 0.627 119 A CB -0.529 18.495 19.000 0.040 0.000 0.815 119 A HN 0.439 nan 8.150 nan 0.000 0.443 120 S N -0.295 115.497 115.700 0.154 0.000 2.382 120 S HA -0.128 4.304 4.470 -0.064 0.000 0.228 120 S C 1.772 176.410 174.600 0.064 0.000 1.027 120 S CA 1.504 59.811 58.200 0.180 0.000 0.991 120 S CB -0.893 62.490 63.200 0.306 0.000 0.823 120 S HN 0.237 nan 8.310 nan 0.000 0.469 121 V N 2.035 122.000 119.914 0.085 0.000 2.295 121 V HA -0.151 3.930 4.120 -0.064 0.000 0.246 121 V C 3.057 179.156 176.094 0.009 0.000 1.049 121 V CA 1.928 64.242 62.300 0.024 0.000 1.024 121 V CB -0.900 30.965 31.823 0.070 0.000 0.648 121 V HN 0.440 nan 8.190 nan 0.000 0.447 122 Q N 0.213 120.030 119.800 0.027 0.000 2.112 122 Q HA -0.203 4.099 4.340 -0.064 0.000 0.206 122 Q C 2.344 178.353 176.000 0.015 0.000 0.987 122 Q CA 2.218 58.034 55.803 0.022 0.000 0.858 122 Q CB -0.955 27.796 28.738 0.022 0.000 0.905 122 Q HN 0.666 nan 8.270 nan 0.000 0.420 123 A N 0.026 122.847 122.820 0.001 0.000 2.014 123 A HA -0.042 4.240 4.320 -0.064 0.000 0.218 123 A C 2.257 179.826 177.584 -0.025 0.000 1.163 123 A CA 0.658 52.690 52.037 -0.009 0.000 0.652 123 A CB -0.484 18.501 19.000 -0.025 0.000 0.808 123 A HN 0.292 nan 8.150 nan 0.000 0.449 124 L N -0.724 120.447 121.223 -0.088 0.000 2.005 124 L HA -0.152 4.150 4.340 -0.064 0.000 0.207 124 L C 2.557 179.498 176.870 0.118 0.000 1.072 124 L CA 1.177 55.917 54.840 -0.166 0.000 0.744 124 L CB -0.590 41.276 42.059 -0.321 0.000 0.895 124 L HN 0.226 nan 8.230 nan 0.000 0.433 125 V N 0.225 120.191 119.914 0.086 0.000 2.250 125 V HA -0.395 3.687 4.120 -0.064 0.000 0.250 125 V C 2.735 178.895 176.094 0.110 0.000 1.060 125 V CA 2.115 64.479 62.300 0.107 0.000 1.030 125 V CB -1.093 30.766 31.823 0.061 0.000 0.643 125 V HN 0.539 nan 8.190 nan 0.000 0.445 126 A N -0.340 122.529 122.820 0.082 0.000 1.933 126 A HA -0.085 4.197 4.320 -0.064 0.000 0.218 126 A C 2.376 180.020 177.584 0.100 0.000 1.175 126 A CA 2.123 54.203 52.037 0.071 0.000 0.628 126 A CB -0.736 18.293 19.000 0.048 0.000 0.814 126 A HN 0.618 nan 8.150 nan 0.000 0.444 127 A N -0.680 122.230 122.820 0.151 0.000 1.968 127 A HA -0.112 4.170 4.320 -0.064 0.000 0.217 127 A C 2.051 179.770 177.584 0.225 0.000 1.169 127 A CA 1.586 53.748 52.037 0.209 0.000 0.638 127 A CB -0.387 18.783 19.000 0.284 0.000 0.812 127 A HN 0.548 nan 8.150 nan 0.000 0.446 128 E N 0.776 121.133 120.200 0.261 0.000 2.077 128 E HA -0.204 4.108 4.350 -0.064 0.000 0.193 128 E C 1.776 178.397 176.600 0.037 0.000 0.989 128 E CA 1.449 57.901 56.400 0.087 0.000 0.800 128 E CB -0.164 29.607 29.700 0.119 0.000 0.746 128 E HN 0.664 nan 8.360 nan 0.000 0.452 129 K N 0.272 120.708 120.400 0.059 0.000 1.973 129 K HA -0.059 4.223 4.320 -0.064 0.000 0.212 129 K C 2.242 178.860 176.600 0.030 0.000 1.047 129 K CA 1.224 57.532 56.287 0.036 0.000 0.937 129 K CB -0.309 32.214 32.500 0.038 0.000 0.721 129 K HN 0.092 nan 8.250 nan 0.000 0.440 130 A N 1.076 123.921 122.820 0.043 0.000 2.186 130 A HA -0.179 4.103 4.320 -0.064 0.000 0.219 130 A C 0.410 178.014 177.584 0.033 0.000 1.159 130 A CA 0.898 52.957 52.037 0.038 0.000 0.680 130 A CB -0.337 18.691 19.000 0.047 0.000 0.787 130 A HN 0.437 nan 8.150 nan 0.000 0.467 131 Q N -0.715 119.103 119.800 0.029 0.000 2.464 131 Q HA -0.175 4.127 4.340 -0.064 0.000 0.304 131 Q C -0.975 175.041 176.000 0.027 0.000 1.401 131 Q CA 0.910 56.716 55.803 0.006 0.000 0.806 131 Q CB -1.309 27.426 28.738 -0.004 0.000 1.134 131 Q HN 0.741 nan 8.270 nan 0.000 0.411 132 D N -1.093 119.345 120.400 0.062 0.000 2.462 132 D HA 0.329 4.931 4.640 -0.064 0.000 0.249 132 D C 1.210 177.591 176.300 0.135 0.000 1.117 132 D CA 0.440 54.493 54.000 0.088 0.000 0.900 132 D CB 0.531 41.385 40.800 0.091 0.000 1.039 132 D HN 0.289 nan 8.370 nan 0.000 0.516 133 G N 2.704 111.573 108.800 0.115 0.000 2.462 133 G HA2 -0.276 3.645 3.960 -0.064 0.000 0.220 133 G HA3 -0.276 3.645 3.960 -0.064 0.000 0.220 133 G C 1.167 176.185 174.900 0.196 0.000 1.121 133 G CA 0.550 45.751 45.100 0.168 0.000 0.758 133 G HN 0.540 nan 8.290 nan 0.000 0.559 134 E N 0.052 120.339 120.200 0.146 0.000 2.046 134 E HA -0.125 4.187 4.350 -0.064 0.000 0.190 134 E C 2.841 179.514 176.600 0.122 0.000 0.982 134 E CA 1.528 58.003 56.400 0.125 0.000 0.800 134 E CB -0.067 29.692 29.700 0.097 0.000 0.756 134 E HN 0.530 nan 8.360 nan 0.000 0.449 135 T N -1.452 113.176 114.554 0.123 0.000 2.951 135 T HA -0.111 4.201 4.350 -0.064 0.000 0.268 135 T C 1.726 176.502 174.700 0.127 0.000 1.073 135 T CA 0.545 62.706 62.100 0.100 0.000 1.134 135 T CB -0.432 68.485 68.868 0.081 0.000 0.884 135 T HN 0.149 nan 8.240 nan 0.000 0.479 136 F N 2.239 122.219 119.950 0.051 0.000 2.113 136 F HA 0.004 4.493 4.527 -0.063 0.000 0.297 136 F C 2.681 178.515 175.800 0.056 0.000 1.103 136 F CA 1.426 59.461 58.000 0.057 0.000 1.248 136 F CB -0.472 38.577 39.000 0.082 0.000 0.999 136 F HN 0.122 nan 8.300 nan 0.000 0.475 137 S N 0.592 116.437 115.700 0.243 0.000 2.359 137 S HA -0.225 4.207 4.470 -0.064 0.000 0.224 137 S C 1.727 176.356 174.600 0.049 0.000 1.035 137 S CA 1.498 59.775 58.200 0.129 0.000 1.018 137 S CB -0.524 62.742 63.200 0.110 0.000 0.876 137 S HN 0.434 nan 8.310 nan 0.000 0.448 138 N N 1.980 120.709 118.700 0.047 0.000 2.084 138 N HA -0.033 4.669 4.740 -0.064 0.000 0.190 138 N C 1.851 177.372 175.510 0.018 0.000 1.030 138 N CA 1.397 54.468 53.050 0.034 0.000 0.849 138 N CB -0.782 37.720 38.487 0.025 0.000 1.012 138 N HN 0.419 nan 8.380 nan 0.000 0.423 139 A N 1.299 124.089 122.820 -0.050 0.000 1.933 139 A HA -0.155 4.127 4.320 -0.064 0.000 0.218 139 A C 2.267 179.751 177.584 -0.165 0.000 1.175 139 A CA 1.405 53.383 52.037 -0.098 0.000 0.628 139 A CB -0.498 18.385 19.000 -0.196 0.000 0.814 139 A HN 0.276 nan 8.150 nan 0.000 0.444 140 R N -0.627 119.698 120.500 -0.292 0.000 2.066 140 R HA -0.101 4.200 4.340 -0.064 0.000 0.232 140 R C 2.411 178.718 176.300 0.013 0.000 1.131 140 R CA 1.345 57.239 56.100 -0.343 0.000 0.955 140 R CB -0.328 29.805 30.300 -0.278 0.000 0.851 140 R HN 0.492 nan 8.270 nan 0.000 0.432 141 R N -0.524 120.060 120.500 0.140 0.000 2.094 141 R HA -0.217 4.084 4.340 -0.064 0.000 0.239 141 R C 2.477 178.939 176.300 0.269 0.000 1.137 141 R CA 2.025 58.285 56.100 0.267 0.000 0.943 141 R CB -0.669 29.732 30.300 0.169 0.000 0.850 141 R HN 0.493 nan 8.270 nan 0.000 0.433 142 H N -0.530 118.594 119.070 0.091 0.000 2.357 142 H HA -0.167 4.350 4.556 -0.064 0.000 0.301 142 H C 1.991 177.346 175.328 0.046 0.000 1.082 142 H CA 1.774 57.857 56.048 0.058 0.000 1.342 142 H CB -0.156 29.612 29.762 0.009 0.000 1.389 142 H HN 0.159 nan 8.280 nan 0.000 0.511 143 F N 1.030 120.820 119.950 -0.267 0.000 2.065 143 F HA -0.318 4.171 4.527 -0.064 0.000 0.298 143 F C 1.974 177.592 175.800 -0.304 0.000 1.112 143 F CA 1.791 59.556 58.000 -0.391 0.000 1.212 143 F CB -0.763 37.883 39.000 -0.590 0.000 0.975 143 F HN 0.096 nan 8.300 nan 0.000 0.476 144 Y N 0.183 120.497 120.300 0.023 0.000 2.163 144 Y HA -0.108 4.404 4.550 -0.064 0.000 0.288 144 Y C 2.748 178.710 175.900 0.103 0.000 1.136 144 Y CA 1.701 59.856 58.100 0.091 0.000 1.147 144 Y CB -0.904 37.714 38.460 0.264 0.000 0.987 144 Y HN -0.037 nan 8.280 nan 0.000 0.509 145 R N -0.792 119.862 120.500 0.256 0.000 2.120 145 R HA -0.130 4.172 4.340 -0.064 0.000 0.234 145 R C 2.096 178.271 176.300 -0.209 0.000 1.123 145 R CA 1.763 57.841 56.100 -0.037 0.000 0.975 145 R CB -0.387 29.923 30.300 0.017 0.000 0.866 145 R HN 0.271 nan 8.270 nan 0.000 0.446 146 T N 1.229 115.590 114.554 -0.321 0.000 2.777 146 T HA -0.088 4.223 4.350 -0.064 0.000 0.266 146 T C 1.775 176.311 174.700 -0.274 0.000 1.040 146 T CA 0.928 62.818 62.100 -0.350 0.000 1.141 146 T CB -0.087 68.480 68.868 -0.501 0.000 0.868 146 T HN 0.143 nan 8.240 nan 0.000 0.444 147 L N 0.322 121.362 121.223 -0.304 0.000 2.042 147 L HA -0.096 4.206 4.340 -0.064 0.000 0.210 147 L C 2.470 179.261 176.870 -0.131 0.000 1.076 147 L CA 0.920 55.625 54.840 -0.224 0.000 0.749 147 L CB -0.553 41.372 42.059 -0.223 0.000 0.893 147 L HN 0.229 nan 8.230 nan 0.000 0.432 148 L N -0.305 120.837 121.223 -0.134 0.000 2.017 148 L HA -0.113 4.189 4.340 -0.064 0.000 0.208 148 L C 1.714 178.478 176.870 -0.176 0.000 1.073 148 L CA 1.573 56.299 54.840 -0.190 0.000 0.745 148 L CB -0.393 41.380 42.059 -0.477 0.000 0.894 148 L HN 0.150 nan 8.230 nan 0.000 0.432 152 D N 0.814 121.179 120.400 -0.058 0.000 2.737 152 D HA -0.190 4.412 4.640 -0.064 0.000 0.233 152 D C 0.103 176.381 176.300 -0.038 0.000 1.155 152 D CA 0.952 54.920 54.000 -0.053 0.000 0.667 152 D CB -1.133 39.640 40.800 -0.045 0.000 1.060 152 D HN 0.424 nan 8.370 nan 0.000 0.427 153 N N 0.669 119.350 118.700 -0.033 0.000 2.402 153 N HA 0.072 4.774 4.740 -0.064 0.000 0.252 153 N C 1.243 176.743 175.510 -0.016 0.000 1.118 153 N CA -0.084 52.956 53.050 -0.016 0.000 0.945 153 N CB 0.466 38.951 38.487 -0.004 0.000 1.147 153 N HN 0.328 nan 8.380 nan 0.000 0.495 154 R N 2.670 123.161 120.500 -0.015 0.000 2.120 154 R HA -0.175 4.127 4.340 -0.064 0.000 0.234 154 R C 1.085 177.386 176.300 0.001 0.000 1.123 154 R CA 1.440 57.532 56.100 -0.013 0.000 0.975 154 R CB 0.160 30.454 30.300 -0.011 0.000 0.866 154 R HN 0.556 nan 8.270 nan 0.000 0.446 155 E N 0.387 120.592 120.200 0.008 0.000 2.110 155 E HA -0.174 4.138 4.350 -0.064 0.000 0.193 155 E C 1.697 178.318 176.600 0.034 0.000 0.988 155 E CA 0.856 57.268 56.400 0.019 0.000 0.804 155 E CB -0.177 29.533 29.700 0.017 0.000 0.745 155 E HN 0.242 nan 8.360 nan 0.000 0.458 156 L N 0.604 121.848 121.223 0.036 0.000 2.109 156 L HA 0.019 4.321 4.340 -0.064 0.000 0.207 156 L C 2.075 179.003 176.870 0.095 0.000 1.086 156 L CA 1.493 56.374 54.840 0.068 0.000 0.760 156 L CB -0.382 41.713 42.059 0.060 0.000 0.910 156 L HN 0.034 nan 8.230 nan 0.000 0.437 157 R N -0.828 119.687 120.500 0.025 0.000 2.096 157 R HA -0.240 4.061 4.340 -0.064 0.000 0.240 157 R C 2.402 178.746 176.300 0.074 0.000 1.139 157 R CA 1.947 58.043 56.100 -0.005 0.000 0.952 157 R CB -0.487 29.784 30.300 -0.047 0.000 0.854 157 R HN 0.313 nan 8.270 nan 0.000 0.436 158 R N 0.796 121.331 120.500 0.059 0.000 2.096 158 R HA -0.072 4.230 4.340 -0.064 0.000 0.235 158 R C 1.425 177.780 176.300 0.092 0.000 1.127 158 R CA 1.194 57.331 56.100 0.062 0.000 0.968 158 R CB 0.024 30.347 30.300 0.038 0.000 0.861 158 R HN 0.190 nan 8.270 nan 0.000 0.440 159 L N 0.150 121.438 121.223 0.109 0.000 2.818 159 L HA 0.116 4.418 4.340 -0.064 0.000 0.243 159 L C 1.006 177.967 176.870 0.152 0.000 1.185 159 L CA -0.521 54.381 54.840 0.104 0.000 0.988 159 L CB 0.054 42.153 42.059 0.067 0.000 1.292 159 L HN 0.122 nan 8.230 nan 0.000 0.519 160 F N 2.938 122.909 119.950 0.035 0.000 2.154 160 F HA -0.105 4.386 4.527 -0.060 0.000 0.301 160 F C -0.631 175.238 175.800 0.115 0.000 1.087 160 F CA 1.096 59.130 58.000 0.056 0.000 1.274 160 F CB -1.023 38.025 39.000 0.081 0.000 1.009 160 F HN 0.137 nan 8.300 nan 0.000 0.485 161 P HA -0.112 nan 4.420 nan 0.000 0.225 161 P C 1.575 178.850 177.300 -0.042 0.000 1.148 161 P CA 1.994 65.102 63.100 0.014 0.000 0.779 161 P CB -0.659 31.069 31.700 0.046 0.000 0.780 162 T N -3.950 110.568 114.554 -0.060 0.000 3.098 162 T HA -0.025 4.287 4.350 -0.064 0.000 0.266 162 T C 1.594 176.198 174.700 -0.160 0.000 1.145 162 T CA 0.713 62.769 62.100 -0.074 0.000 1.092 162 T CB -1.057 67.790 68.868 -0.036 0.000 0.908 162 T HN 0.047 nan 8.240 nan 0.000 0.526 163 I N 0.104 120.474 120.570 -0.334 0.000 2.703 163 I HA 0.102 4.234 4.170 -0.064 0.000 0.259 163 I C 1.617 177.352 176.117 -0.635 0.000 1.151 163 I CA 0.347 61.320 61.300 -0.545 0.000 1.470 163 I CB -0.094 37.401 38.000 -0.842 0.000 1.112 163 I HN 0.333 nan 8.210 nan 0.000 0.437 167 I N 0.660 121.287 120.570 0.096 0.000 2.233 167 I HA -0.097 4.035 4.170 -0.064 0.000 0.243 167 I C 2.228 178.421 176.117 0.128 0.000 1.093 167 I CA 0.998 62.352 61.300 0.089 0.000 1.380 167 I CB -0.990 37.045 38.000 0.059 0.000 1.067 167 I HN -0.190 nan 8.210 nan 0.000 0.413 168 V N 0.991 120.997 119.914 0.153 0.000 2.332 168 V HA -0.310 3.771 4.120 -0.064 0.000 0.248 168 V C 2.644 178.875 176.094 0.228 0.000 1.055 168 V CA 2.070 64.501 62.300 0.218 0.000 1.038 168 V CB -1.136 30.773 31.823 0.144 0.000 0.651 168 V HN 0.500 nan 8.190 nan 0.000 0.450 169 H N 0.631 119.776 119.070 0.124 0.000 2.319 169 H HA -0.205 4.316 4.556 -0.058 0.000 0.297 169 H C 2.210 177.601 175.328 0.106 0.000 1.097 169 H CA 2.254 58.377 56.048 0.125 0.000 1.285 169 H CB 0.088 29.929 29.762 0.131 0.000 1.368 169 H HN 0.412 nan 8.280 nan 0.000 0.495 170 A N 0.651 123.541 122.820 0.116 0.000 1.854 170 A HA -0.156 4.126 4.320 -0.064 0.000 0.214 170 A C 2.504 180.067 177.584 -0.036 0.000 1.192 170 A CA 1.405 53.464 52.037 0.037 0.000 0.611 170 A CB -0.785 18.276 19.000 0.101 0.000 0.832 170 A HN 0.594 nan 8.150 nan 0.000 0.442 171 Q N -0.861 118.920 119.800 -0.032 0.000 2.096 171 Q HA -0.202 4.100 4.340 -0.064 0.000 0.204 171 Q C 0.828 176.631 176.000 -0.327 0.000 0.982 171 Q CA 1.694 57.390 55.803 -0.178 0.000 0.850 171 Q CB -0.153 28.469 28.738 -0.193 0.000 0.901 171 Q HN 0.793 nan 8.270 nan 0.000 0.422 172 H N -0.905 118.143 119.070 -0.037 0.000 2.488 172 H HA 0.243 4.795 4.556 -0.007 0.000 0.294 172 H C 0.150 175.429 175.328 -0.081 0.000 1.088 172 H CA 0.443 56.464 56.048 -0.045 0.000 1.086 172 H CB 0.177 29.922 29.762 -0.028 0.000 1.569 172 H HN 0.295 nan 8.280 nan 0.000 0.548 173 R N 0.939 121.401 120.500 -0.065 0.000 3.225 173 R HA -0.193 4.109 4.340 -0.064 0.000 0.245 173 R C 0.933 177.154 176.300 -0.131 0.000 0.928 173 R CA 0.803 56.835 56.100 -0.114 0.000 0.632 173 R CB -3.184 27.077 30.300 -0.066 0.000 1.038 173 R HN 0.156 nan 8.270 nan 0.000 0.461 174 L N -0.454 120.635 121.223 -0.223 0.000 2.265 174 L HA 0.041 4.343 4.340 -0.064 0.000 0.215 174 L C 3.134 179.951 176.870 -0.089 0.000 1.117 174 L CA 2.279 57.046 54.840 -0.121 0.000 0.782 174 L CB -0.772 41.298 42.059 0.017 0.000 0.914 174 L HN 0.780 nan 8.230 nan 0.000 0.441 175 A N -1.544 121.165 122.820 -0.185 0.000 1.986 175 A HA -0.242 4.040 4.320 -0.064 0.000 0.220 175 A C 2.481 180.020 177.584 -0.076 0.000 1.171 175 A CA 2.057 54.070 52.037 -0.040 0.000 0.640 175 A CB -0.667 18.326 19.000 -0.011 0.000 0.811 175 A HN 0.419 nan 8.150 nan 0.000 0.451 176 S N -1.070 114.586 115.700 -0.074 0.000 2.515 176 S HA 0.130 4.562 4.470 -0.064 0.000 0.231 176 S C 0.949 175.509 174.600 -0.066 0.000 0.987 176 S CA 0.662 58.823 58.200 -0.064 0.000 0.936 176 S CB -0.193 62.979 63.200 -0.048 0.000 0.766 176 S HN 0.500 nan 8.310 nan 0.000 0.528 177 L N 0.430 121.614 121.223 -0.066 0.000 3.066 177 L HA 0.344 4.646 4.340 -0.064 0.000 0.265 177 L C 1.711 178.524 176.870 -0.094 0.000 1.232 177 L CA -0.144 54.661 54.840 -0.059 0.000 1.031 177 L CB 0.079 42.123 42.059 -0.026 0.000 1.379 177 L HN 0.032 nan 8.230 nan 0.000 0.563 178 R N 0.492 120.879 120.500 -0.187 0.000 2.117 178 R HA -0.185 4.117 4.340 -0.064 0.000 0.243 178 R C 1.399 177.570 176.300 -0.215 0.000 1.143 178 R CA 1.202 57.074 56.100 -0.379 0.000 0.968 178 R CB -0.070 29.818 30.300 -0.686 0.000 0.863 178 R HN 0.490 nan 8.270 nan 0.000 0.444 182 L N 3.326 124.493 121.223 -0.093 0.000 1.997 182 L HA -0.159 4.143 4.340 -0.064 0.000 0.216 182 L C 1.529 178.359 176.870 -0.068 0.000 1.074 182 L CA 2.327 57.201 54.840 0.057 0.000 0.763 182 L CB -0.536 41.622 42.059 0.164 0.000 0.890 182 L HN 0.159 nan 8.230 nan 0.000 0.434 183 D N -0.372 119.985 120.400 -0.073 0.000 2.123 183 D HA -0.189 4.413 4.640 -0.064 0.000 0.196 183 D C 1.799 178.054 176.300 -0.075 0.000 0.992 183 D CA 1.558 55.528 54.000 -0.051 0.000 0.833 183 D CB -0.278 40.503 40.800 -0.032 0.000 0.954 183 D HN 0.457 nan 8.370 nan 0.000 0.455 184 D N -0.070 120.237 120.400 -0.154 0.000 2.097 184 D HA -0.153 4.449 4.640 -0.064 0.000 0.195 184 D C 2.111 178.328 176.300 -0.140 0.000 0.989 184 D CA 0.804 54.721 54.000 -0.139 0.000 0.827 184 D CB -0.531 40.189 40.800 -0.133 0.000 0.966 184 D HN 0.296 nan 8.370 nan 0.000 0.456 185 Y N 1.315 121.460 120.300 -0.258 0.000 2.181 185 Y HA -0.078 4.433 4.550 -0.065 0.000 0.288 185 Y C 2.495 178.261 175.900 -0.222 0.000 1.146 185 Y CA 0.547 58.365 58.100 -0.469 0.000 1.164 185 Y CB -0.692 37.227 38.460 -0.902 0.000 0.982 185 Y HN -0.062 nan 8.280 nan 0.000 0.515 186 R N -0.007 120.498 120.500 0.008 0.000 2.094 186 R HA -0.197 4.104 4.340 -0.064 0.000 0.239 186 R C 2.382 178.725 176.300 0.073 0.000 1.137 186 R CA 1.756 57.883 56.100 0.045 0.000 0.943 186 R CB -0.383 29.933 30.300 0.026 0.000 0.850 186 R HN 0.335 nan 8.270 nan 0.000 0.433 187 R N 0.314 120.848 120.500 0.056 0.000 2.091 187 R HA -0.103 4.198 4.340 -0.064 0.000 0.238 187 R C 2.357 178.716 176.300 0.099 0.000 1.136 187 R CA 1.377 57.516 56.100 0.065 0.000 0.959 187 R CB -0.351 29.980 30.300 0.051 0.000 0.856 187 R HN 0.248 nan 8.270 nan 0.000 0.437 188 I N 0.358 121.016 120.570 0.146 0.000 2.179 188 I HA -0.290 3.842 4.170 -0.064 0.000 0.242 188 I C 2.615 178.837 176.117 0.175 0.000 1.088 188 I CA 1.368 62.782 61.300 0.191 0.000 1.357 188 I CB -0.417 37.770 38.000 0.311 0.000 1.051 188 I HN 0.200 nan 8.210 nan 0.000 0.409 189 A N 0.378 123.343 122.820 0.242 0.000 1.877 189 A HA -0.219 4.063 4.320 -0.064 0.000 0.216 189 A C 2.391 180.026 177.584 0.085 0.000 1.186 189 A CA 2.544 54.681 52.037 0.167 0.000 0.620 189 A CB -1.205 17.942 19.000 0.244 0.000 0.822 189 A HN 0.399 nan 8.150 nan 0.000 0.443 190 T N 0.420 115.024 114.554 0.083 0.000 2.684 190 T HA -0.092 4.220 4.350 -0.064 0.000 0.267 190 T C 2.180 176.906 174.700 0.043 0.000 1.036 190 T CA 1.838 63.970 62.100 0.053 0.000 1.148 190 T CB -0.480 68.416 68.868 0.048 0.000 0.863 190 T HN 0.615 nan 8.240 nan 0.000 0.436 191 A N 0.724 123.575 122.820 0.051 0.000 1.930 191 A HA 0.017 4.299 4.320 -0.064 0.000 0.217 191 A C 2.595 180.196 177.584 0.029 0.000 1.175 191 A CA 1.071 53.132 52.037 0.040 0.000 0.627 191 A CB -0.878 18.151 19.000 0.049 0.000 0.815 191 A HN 0.351 nan 8.150 nan 0.000 0.443 192 V N 0.220 120.150 119.914 0.026 0.000 2.295 192 V HA -0.241 3.841 4.120 -0.064 0.000 0.246 192 V C 2.524 178.615 176.094 -0.006 0.000 1.049 192 V CA 1.925 64.226 62.300 0.001 0.000 1.024 192 V CB -0.713 31.092 31.823 -0.030 0.000 0.648 192 V HN 0.574 nan 8.190 nan 0.000 0.447 193 L N 0.078 121.302 121.223 0.000 0.000 2.201 193 L HA -0.111 4.191 4.340 -0.064 0.000 0.212 193 L C 2.593 179.465 176.870 0.003 0.000 1.105 193 L CA 1.267 56.106 54.840 -0.001 0.000 0.775 193 L CB -0.702 41.361 42.059 0.007 0.000 0.913 193 L HN 0.367 nan 8.230 nan 0.000 0.440 194 A N -0.383 122.443 122.820 0.009 0.000 2.067 194 A HA 0.094 4.376 4.320 -0.064 0.000 0.219 194 A C 1.977 179.564 177.584 0.006 0.000 1.158 194 A CA 1.206 53.249 52.037 0.010 0.000 0.661 194 A CB -0.498 18.510 19.000 0.014 0.000 0.801 194 A HN 0.538 nan 8.150 nan 0.000 0.452 195 G N -1.514 107.288 108.800 0.004 0.000 2.176 195 G HA2 -0.222 3.699 3.960 -0.064 0.000 0.253 195 G HA3 -0.222 3.699 3.960 -0.064 0.000 0.253 195 G C 0.063 174.965 174.900 0.003 0.000 0.979 195 G CA 0.369 45.469 45.100 0.000 0.000 0.641 195 G HN 0.563 nan 8.290 nan 0.000 0.530 196 E N 1.341 121.546 120.200 0.007 0.000 2.146 196 E HA 0.384 4.696 4.350 -0.064 0.000 0.282 196 E C -0.999 175.607 176.600 0.012 0.000 0.989 196 E CA -1.859 54.546 56.400 0.009 0.000 0.799 196 E CB 1.695 31.401 29.700 0.010 0.000 1.088 196 E HN 0.178 nan 8.360 nan 0.000 0.397 197 P HA -0.087 nan 4.420 nan 0.000 0.217 197 P C 0.490 177.801 177.300 0.018 0.000 1.151 197 P CA 0.789 63.897 63.100 0.013 0.000 0.828 197 P CB 0.527 32.232 31.700 0.010 0.000 0.788 198 D N 0.200 120.610 120.400 0.017 0.000 2.117 198 D HA -0.087 4.514 4.640 -0.064 0.000 0.198 198 D C 2.090 178.404 176.300 0.024 0.000 0.982 198 D CA 1.570 55.582 54.000 0.019 0.000 0.828 198 D CB -0.713 40.096 40.800 0.016 0.000 0.967 198 D HN 0.113 nan 8.370 nan 0.000 0.464 199 A N 0.871 123.705 122.820 0.024 0.000 1.968 199 A HA 0.083 4.365 4.320 -0.064 0.000 0.217 199 A C 2.273 179.879 177.584 0.037 0.000 1.169 199 A CA 1.752 53.806 52.037 0.028 0.000 0.638 199 A CB -0.484 18.531 19.000 0.025 0.000 0.812 199 A HN 0.219 nan 8.150 nan 0.000 0.446 200 A N -0.097 122.744 122.820 0.035 0.000 1.873 200 A HA -0.163 4.118 4.320 -0.064 0.000 0.215 200 A C 2.013 179.630 177.584 0.055 0.000 1.186 200 A CA 1.754 53.818 52.037 0.044 0.000 0.616 200 A CB -0.559 18.460 19.000 0.030 0.000 0.823 200 A HN 0.648 nan 8.150 nan 0.000 0.442 201 E N -0.078 120.149 120.200 0.045 0.000 2.085 201 E HA -0.146 4.165 4.350 -0.064 0.000 0.194 201 E C 2.059 178.693 176.600 0.057 0.000 0.994 201 E CA 1.165 57.595 56.400 0.051 0.000 0.801 201 E CB -0.265 29.458 29.700 0.038 0.000 0.743 201 E HN 0.530 nan 8.360 nan 0.000 0.453 202 A N 0.912 123.761 122.820 0.048 0.000 1.930 202 A HA -0.029 4.253 4.320 -0.064 0.000 0.217 202 A C 2.346 179.968 177.584 0.063 0.000 1.175 202 A CA 1.587 53.652 52.037 0.048 0.000 0.627 202 A CB -0.618 18.403 19.000 0.036 0.000 0.815 202 A HN 0.416 nan 8.150 nan 0.000 0.443 203 A N -0.433 122.430 122.820 0.072 0.000 1.930 203 A HA 0.198 4.479 4.320 -0.064 0.000 0.217 203 A C 2.365 180.030 177.584 0.135 0.000 1.175 203 A CA 1.723 53.816 52.037 0.093 0.000 0.627 203 A CB -1.273 17.780 19.000 0.090 0.000 0.815 203 A HN 0.651 nan 8.150 nan 0.000 0.443 204 G N -0.211 108.672 108.800 0.139 0.000 2.433 204 G HA2 -0.033 3.889 3.960 -0.064 0.000 0.216 204 G HA3 -0.033 3.889 3.960 -0.064 0.000 0.216 204 G C 1.796 176.804 174.900 0.180 0.000 1.186 204 G CA 1.589 46.801 45.100 0.187 0.000 0.779 204 G HN 0.785 nan 8.290 nan 0.000 0.543 205 A N 1.262 124.151 122.820 0.115 0.000 1.908 205 A HA 0.189 4.470 4.320 -0.064 0.000 0.218 205 A C 2.847 180.475 177.584 0.072 0.000 1.181 205 A CA 2.493 54.578 52.037 0.080 0.000 0.627 205 A CB -0.943 18.087 19.000 0.051 0.000 0.818 205 A HN 0.946 nan 8.150 nan 0.000 0.445 206 A N -0.714 122.155 122.820 0.081 0.000 1.948 206 A HA -0.247 4.035 4.320 -0.064 0.000 0.220 206 A C 1.997 179.625 177.584 0.073 0.000 1.177 206 A CA 2.370 54.445 52.037 0.063 0.000 0.636 206 A CB -0.907 18.132 19.000 0.065 0.000 0.815 206 A HN 0.847 nan 8.150 nan 0.000 0.449 207 H N -0.115 118.982 119.070 0.046 0.000 2.321 207 H HA -0.076 4.443 4.556 -0.063 0.000 0.300 207 H C 1.677 177.025 175.328 0.034 0.000 1.087 207 H CA 2.179 58.247 56.048 0.034 0.000 1.319 207 H CB -0.347 29.466 29.762 0.085 0.000 1.379 207 H HN 0.136 nan 8.280 nan 0.000 0.501 208 V N 0.865 120.639 119.914 -0.235 0.000 2.548 208 V HA -0.150 3.931 4.120 -0.064 0.000 0.249 208 V C 2.332 178.320 176.094 -0.177 0.000 1.055 208 V CA 1.816 63.948 62.300 -0.280 0.000 1.065 208 V CB -0.416 31.344 31.823 -0.105 0.000 0.681 208 V HN 0.370 nan 8.190 nan 0.000 0.462 209 K N 0.499 120.842 120.400 -0.096 0.000 2.032 209 K HA -0.197 4.085 4.320 -0.064 0.000 0.209 209 K C 2.104 178.656 176.600 -0.081 0.000 1.048 209 K CA 1.768 58.015 56.287 -0.066 0.000 0.927 209 K CB -0.314 32.168 32.500 -0.030 0.000 0.712 209 K HN 0.416 nan 8.250 nan 0.000 0.441 210 N N 0.592 119.239 118.700 -0.089 0.000 2.120 210 N HA -0.132 4.570 4.740 -0.064 0.000 0.188 210 N C 1.888 177.337 175.510 -0.102 0.000 1.024 210 N CA 1.019 54.025 53.050 -0.074 0.000 0.852 210 N CB -0.474 37.990 38.487 -0.039 0.000 1.003 210 N HN -0.044 nan 8.380 nan 0.000 0.424 211 V N 1.570 121.378 119.914 -0.177 0.000 2.287 211 V HA -0.213 3.868 4.120 -0.064 0.000 0.248 211 V C 2.572 178.595 176.094 -0.119 0.000 1.053 211 V CA 1.582 63.791 62.300 -0.152 0.000 1.027 211 V CB -0.501 31.192 31.823 -0.216 0.000 0.646 211 V HN 0.316 nan 8.190 nan 0.000 0.447 212 R N 0.288 120.716 120.500 -0.121 0.000 2.096 212 R HA -0.190 4.112 4.340 -0.064 0.000 0.240 212 R C 2.366 178.615 176.300 -0.084 0.000 1.139 212 R CA 2.107 58.145 56.100 -0.104 0.000 0.952 212 R CB -0.892 29.357 30.300 -0.085 0.000 0.854 212 R HN 0.546 nan 8.270 nan 0.000 0.436 213 G N -0.153 108.606 108.800 -0.068 0.000 2.440 213 G HA2 -0.293 3.629 3.960 -0.064 0.000 0.218 213 G HA3 -0.293 3.629 3.960 -0.064 0.000 0.218 213 G C 1.542 176.414 174.900 -0.047 0.000 1.154 213 G CA 0.885 45.955 45.100 -0.050 0.000 0.767 213 G HN 0.519 nan 8.290 nan 0.000 0.552 214 A N 0.591 123.380 122.820 -0.051 0.000 1.908 214 A HA 0.009 4.291 4.320 -0.064 0.000 0.218 214 A C 2.419 179.978 177.584 -0.043 0.000 1.181 214 A CA 1.393 53.406 52.037 -0.041 0.000 0.627 214 A CB -0.340 18.636 19.000 -0.040 0.000 0.818 214 A HN 0.399 nan 8.150 nan 0.000 0.445 215 I N -0.529 119.997 120.570 -0.072 0.000 2.233 215 I HA -0.208 3.924 4.170 -0.064 0.000 0.243 215 I C 2.307 178.386 176.117 -0.062 0.000 1.093 215 I CA 0.907 62.149 61.300 -0.097 0.000 1.380 215 I CB -0.280 37.575 38.000 -0.242 0.000 1.067 215 I HN 0.287 nan 8.210 nan 0.000 0.413 216 L N 0.446 121.631 121.223 -0.063 0.000 2.127 216 L HA -0.264 4.038 4.340 -0.064 0.000 0.211 216 L C 1.820 178.678 176.870 -0.020 0.000 1.089 216 L CA 1.319 56.135 54.840 -0.039 0.000 0.757 216 L CB -0.702 41.333 42.059 -0.039 0.000 0.899 216 L HN 0.289 nan 8.230 nan 0.000 0.434 217 D N -0.595 119.793 120.400 -0.019 0.000 2.277 217 D HA 0.030 4.632 4.640 -0.064 0.000 0.208 217 D C 0.366 176.665 176.300 -0.002 0.000 0.962 217 D CA 0.316 54.309 54.000 -0.011 0.000 0.865 217 D CB 0.254 41.046 40.800 -0.013 0.000 0.939 217 D HN 0.209 nan 8.370 nan 0.000 0.510 218 R N 0.000 120.503 120.500 0.005 0.000 2.786 218 R HA 0.000 4.302 4.340 -0.064 0.000 0.208 218 R CA 0.000 56.114 56.100 0.023 0.000 0.921 218 R CB 0.000 30.310 30.300 0.017 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535