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 3oii_1_B DATA FIRST_RESID 28 DATA SEQUENCE PPVLTSKDKI TKRMIVVLAM ASLETHXXXX XXXXXXXXVL LNCDDHQGLL DATA SEQUENCE KKMGRDISEA RPDITHQCLL TLLDSPINKA GKLQVYIQTS RGILIEVNPT DATA SEQUENCE VRIPRTFKRF SGLMVQLLHK LSIRSXXXXX KLLKVIKNPI TDHLPTKCRK DATA SEQUENCE VTLSFDAPVI RVQDYIEKLD DDESICVFVG AMARGKDNFA DEYVDEKVGL DATA SEQUENCE SNYPLSASVA CSKFCHGAED AWNIL 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 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P C 0.000 177.299 177.300 -0.001 0.000 1.155 28 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 28 P CB 0.000 31.703 31.700 0.005 0.000 0.726 29 P HA 0.307 nan 4.420 nan 0.000 0.280 29 P C -0.374 176.923 177.300 -0.004 0.000 1.244 29 P CA -0.266 62.831 63.100 -0.004 0.000 0.784 29 P CB 0.799 32.496 31.700 -0.006 0.000 0.913 30 V N 3.880 123.792 119.914 -0.005 0.000 2.521 30 V HA 0.017 4.132 4.120 -0.009 0.000 0.286 30 V C 0.940 177.029 176.094 -0.008 0.000 1.034 30 V CA -0.279 62.017 62.300 -0.007 0.000 1.045 30 V CB 0.029 31.846 31.823 -0.010 0.000 0.974 30 V HN 0.412 nan 8.190 nan 0.000 0.480 31 L N 6.005 127.223 121.223 -0.009 0.000 2.367 31 L HA 0.465 4.799 4.340 -0.009 0.000 0.275 31 L C 0.663 177.525 176.870 -0.013 0.000 1.129 31 L CA 0.293 55.131 54.840 -0.004 0.000 0.839 31 L CB 1.085 43.146 42.059 0.002 0.000 1.133 31 L HN 0.914 nan 8.230 nan 0.000 0.453 32 T N -2.343 112.214 114.554 0.006 0.000 2.865 32 T HA 0.222 4.567 4.350 -0.009 0.000 0.294 32 T C 0.816 175.555 174.700 0.065 0.000 1.119 32 T CA -0.144 61.964 62.100 0.012 0.000 1.007 32 T CB 1.589 70.463 68.868 0.012 0.000 1.225 32 T HN 0.514 nan 8.240 nan 0.000 0.515 33 S N -0.007 115.764 115.700 0.118 0.000 2.537 33 S HA -0.056 4.409 4.470 -0.009 0.000 0.240 33 S C 1.456 176.131 174.600 0.124 0.000 0.981 33 S CA 0.258 58.567 58.200 0.183 0.000 0.948 33 S CB -0.651 62.732 63.200 0.305 0.000 0.759 33 S HN 0.722 nan 8.310 nan 0.000 0.531 34 K N 1.201 121.653 120.400 0.085 0.000 2.148 34 K HA -0.013 4.302 4.320 -0.009 0.000 0.204 34 K C 0.435 177.061 176.600 0.043 0.000 1.050 34 K CA 0.925 57.248 56.287 0.060 0.000 0.942 34 K CB -0.345 32.181 32.500 0.043 0.000 0.724 34 K HN 0.414 nan 8.250 nan 0.000 0.446 35 D N 1.641 122.066 120.400 0.041 0.000 2.352 35 D HA 0.013 4.648 4.640 -0.009 0.000 0.245 35 D C 0.388 176.708 176.300 0.034 0.000 1.224 35 D CA 0.070 54.087 54.000 0.028 0.000 0.879 35 D CB 0.890 41.702 40.800 0.020 0.000 1.057 35 D HN -0.213 nan 8.370 nan 0.000 0.491 36 K N 3.860 124.275 120.400 0.025 0.000 2.404 36 K HA 0.111 4.425 4.320 -0.009 0.000 0.194 36 K C 0.909 177.519 176.600 0.017 0.000 1.023 36 K CA 0.028 56.330 56.287 0.024 0.000 1.094 36 K CB 0.827 33.336 32.500 0.015 0.000 0.841 36 K HN 0.513 nan 8.250 nan 0.000 0.523 37 I N 0.272 120.848 120.570 0.010 0.000 3.443 37 I HA -0.001 4.164 4.170 -0.009 0.000 0.277 37 I C 0.438 176.549 176.117 -0.011 0.000 1.169 37 I CA 0.429 61.729 61.300 -0.001 0.000 1.419 37 I CB -0.803 37.194 38.000 -0.005 0.000 1.331 37 I HN -0.171 nan 8.210 nan 0.000 0.458 38 T N 4.208 118.752 114.554 -0.016 0.000 2.866 38 T HA -0.067 4.277 4.350 -0.009 0.000 0.293 38 T C 0.533 175.203 174.700 -0.049 0.000 1.005 38 T CA 0.189 62.265 62.100 -0.039 0.000 1.162 38 T CB 0.181 69.028 68.868 -0.035 0.000 0.968 38 T HN 0.119 nan 8.240 nan 0.000 0.530 39 K N 4.294 124.634 120.400 -0.099 0.000 2.412 39 K HA 0.139 4.453 4.320 -0.009 0.000 0.284 39 K C 0.529 177.018 176.600 -0.184 0.000 1.046 39 K CA -0.209 55.997 56.287 -0.135 0.000 0.999 39 K CB 0.334 32.702 32.500 -0.219 0.000 0.941 39 K HN 0.724 nan 8.250 nan 0.000 0.474 40 R N 3.539 124.022 120.500 -0.028 0.000 2.781 40 R HA 0.343 4.677 4.340 -0.009 0.000 0.269 40 R C -1.321 175.200 176.300 0.368 0.000 1.025 40 R CA -1.099 55.058 56.100 0.096 0.000 0.914 40 R CB 0.911 31.263 30.300 0.086 0.000 1.236 40 R HN 0.586 nan 8.270 nan 0.000 0.465 41 M N 1.898 121.782 119.600 0.474 0.000 2.264 41 M HA 0.433 4.907 4.480 -0.009 0.000 0.352 41 M C -1.523 174.872 176.300 0.158 0.000 1.173 41 M CA -0.688 54.806 55.300 0.323 0.000 1.075 41 M CB 1.050 33.808 32.600 0.263 0.000 1.621 41 M HN 0.618 nan 8.290 nan 0.000 0.457 42 I N 4.595 125.212 120.570 0.077 0.000 2.509 42 I HA 0.468 4.632 4.170 -0.009 0.000 0.293 42 I C -0.989 175.085 176.117 -0.072 0.000 1.020 42 I CA -0.618 60.705 61.300 0.039 0.000 1.088 42 I CB 2.150 40.195 38.000 0.076 0.000 1.267 42 I HN 0.373 nan 8.210 nan 0.000 0.430 43 V N 6.507 126.380 119.914 -0.069 0.000 2.448 43 V HA 0.467 4.582 4.120 -0.009 0.000 0.295 43 V C -0.399 175.624 176.094 -0.118 0.000 1.025 43 V CA -0.753 61.463 62.300 -0.139 0.000 0.859 43 V CB 2.036 33.800 31.823 -0.099 0.000 0.988 43 V HN 0.398 nan 8.190 nan 0.000 0.431 44 V N 6.416 126.178 119.914 -0.253 0.000 2.347 44 V HA 0.390 4.504 4.120 -0.009 0.000 0.280 44 V C 0.010 176.063 176.094 -0.069 0.000 1.021 44 V CA -0.503 61.686 62.300 -0.186 0.000 0.847 44 V CB 1.568 33.103 31.823 -0.480 0.000 0.990 44 V HN 0.646 nan 8.190 nan 0.000 0.444 45 L N 5.318 126.531 121.223 -0.016 0.000 2.385 45 L HA 0.499 4.833 4.340 -0.009 0.000 0.285 45 L C 0.823 177.678 176.870 -0.026 0.000 1.125 45 L CA 0.074 54.899 54.840 -0.025 0.000 0.890 45 L CB 0.457 42.515 42.059 -0.001 0.000 1.251 45 L HN 0.744 nan 8.230 nan 0.000 0.445 46 A N 4.699 127.451 122.820 -0.112 0.000 2.327 46 A HA 0.571 4.885 4.320 -0.009 0.000 0.283 46 A C 0.894 178.326 177.584 -0.253 0.000 1.127 46 A CA -0.478 51.458 52.037 -0.168 0.000 0.810 46 A CB 0.646 19.448 19.000 -0.329 0.000 1.066 46 A HN 0.750 nan 8.150 nan 0.000 0.492 47 M N -1.076 118.461 119.600 -0.105 0.000 2.461 47 M HA -0.196 4.278 4.480 -0.009 0.000 0.203 47 M C 0.586 176.866 176.300 -0.033 0.000 0.428 47 M CA 0.955 56.221 55.300 -0.058 0.000 0.509 47 M CB -2.826 29.721 32.600 -0.089 0.000 1.851 47 M HN 1.173 nan 8.290 nan 0.000 0.834 48 A N 0.652 123.470 122.820 -0.004 0.000 2.450 48 A HA 0.450 4.764 4.320 -0.009 0.000 0.255 48 A C 0.919 178.541 177.584 0.063 0.000 1.096 48 A CA 0.489 52.545 52.037 0.032 0.000 0.778 48 A CB 0.433 19.468 19.000 0.057 0.000 1.031 48 A HN 0.591 nan 8.150 nan 0.000 0.494 49 S N 3.081 118.829 115.700 0.081 0.000 2.485 49 S HA 0.488 4.953 4.470 -0.009 0.000 0.312 49 S C -0.570 174.111 174.600 0.136 0.000 1.102 49 S CA -0.361 57.897 58.200 0.097 0.000 1.066 49 S CB -0.996 62.260 63.200 0.094 0.000 1.102 49 S HN 0.531 nan 8.310 nan 0.000 0.519 50 L N 4.724 126.016 121.223 0.115 0.000 2.471 50 L HA 0.549 4.884 4.340 -0.009 0.000 0.263 50 L C -0.449 176.472 176.870 0.085 0.000 0.985 50 L CA -0.230 54.675 54.840 0.109 0.000 0.868 50 L CB 1.536 43.648 42.059 0.090 0.000 1.203 50 L HN 0.632 nan 8.230 nan 0.000 0.429 51 E N 2.183 122.441 120.200 0.098 0.000 2.290 51 E HA 0.402 4.747 4.350 -0.009 0.000 0.274 51 E C -0.857 175.824 176.600 0.135 0.000 0.889 51 E CA -0.515 55.952 56.400 0.111 0.000 0.760 51 E CB 2.244 32.020 29.700 0.127 0.000 1.206 51 E HN 0.483 nan 8.360 nan 0.000 0.419 52 T N 1.070 115.706 114.554 0.137 0.000 2.909 52 T HA 0.524 4.869 4.350 -0.009 0.000 0.289 52 T C -0.315 174.514 174.700 0.215 0.000 1.005 52 T CA -0.349 61.838 62.100 0.144 0.000 1.084 52 T CB 1.240 70.226 68.868 0.197 0.000 0.975 52 T HN 0.470 nan 8.240 nan 0.000 0.509 67 L N 2.913 124.171 121.223 0.058 0.000 2.281 67 L HA 0.469 4.804 4.340 -0.009 0.000 0.285 67 L C 0.185 177.191 176.870 0.227 0.000 1.074 67 L CA -0.579 54.325 54.840 0.107 0.000 0.817 67 L CB 1.325 43.434 42.059 0.084 0.000 1.168 67 L HN 0.644 nan 8.230 nan 0.000 0.434 68 L N 4.750 126.062 121.223 0.149 0.000 2.559 68 L HA -0.027 4.307 4.340 -0.009 0.000 0.274 68 L C -0.032 177.042 176.870 0.340 0.000 1.205 68 L CA 0.368 55.323 54.840 0.191 0.000 0.907 68 L CB 0.175 42.259 42.059 0.040 0.000 1.153 68 L HN 0.760 nan 8.230 nan 0.000 0.490 69 N N 0.887 119.888 118.700 0.501 0.000 2.329 69 N HA 0.152 4.887 4.740 -0.009 0.000 0.282 69 N C 0.113 175.640 175.510 0.027 0.000 1.198 69 N CA -0.909 52.241 53.050 0.165 0.000 0.790 69 N CB 1.122 39.653 38.487 0.073 0.000 1.579 69 N HN 0.391 nan 8.380 nan 0.000 0.475 70 C N 0.260 119.549 119.300 -0.018 0.000 2.422 70 C HA -0.061 4.393 4.460 -0.009 0.000 0.279 70 C C 1.710 176.648 174.990 -0.086 0.000 1.305 70 C CA 1.156 60.152 59.018 -0.037 0.000 1.757 70 C CB -1.272 26.447 27.740 -0.036 0.000 1.962 70 C HN 0.797 nan 8.230 nan 0.000 0.499 71 D N 0.462 120.782 120.400 -0.133 0.000 2.117 71 D HA -0.078 4.557 4.640 -0.009 0.000 0.198 71 D C 1.795 177.985 176.300 -0.182 0.000 0.982 71 D CA 1.462 55.376 54.000 -0.144 0.000 0.828 71 D CB -0.341 40.363 40.800 -0.161 0.000 0.967 71 D HN 0.592 nan 8.370 nan 0.000 0.464 72 D N -1.022 119.177 120.400 -0.335 0.000 2.324 72 D HA -0.011 4.623 4.640 -0.009 0.000 0.212 72 D C 0.757 176.792 176.300 -0.441 0.000 0.984 72 D CA 0.586 54.296 54.000 -0.483 0.000 0.885 72 D CB 0.135 40.480 40.800 -0.758 0.000 0.996 72 D HN 0.380 nan 8.370 nan 0.000 0.505 73 H N 0.878 119.946 119.070 -0.003 0.000 2.467 73 H HA 0.292 4.843 4.556 -0.007 0.000 0.275 73 H C 1.182 176.496 175.328 -0.024 0.000 1.131 73 H CA -0.094 55.945 56.048 -0.014 0.000 0.989 73 H CB 0.376 30.124 29.762 -0.023 0.000 1.696 73 H HN 0.180 nan 8.280 nan 0.000 0.574 74 Q N 0.560 120.376 119.800 0.028 0.000 2.077 74 Q HA -0.121 4.214 4.340 -0.009 0.000 0.206 74 Q C 2.349 178.362 176.000 0.022 0.000 0.989 74 Q CA 1.676 57.488 55.803 0.015 0.000 0.853 74 Q CB -0.013 28.721 28.738 -0.007 0.000 0.907 74 Q HN 0.522 nan 8.270 nan 0.000 0.418 75 G N 1.038 109.854 108.800 0.027 0.000 2.433 75 G HA2 -0.271 3.683 3.960 -0.009 0.000 0.216 75 G HA3 -0.271 3.683 3.960 -0.009 0.000 0.216 75 G C 1.373 176.285 174.900 0.019 0.000 1.186 75 G CA 0.792 45.905 45.100 0.021 0.000 0.779 75 G HN 0.237 nan 8.290 nan 0.000 0.543 76 L N 0.619 121.858 121.223 0.027 0.000 1.989 76 L HA -0.016 4.318 4.340 -0.009 0.000 0.211 76 L C 2.827 179.681 176.870 -0.027 0.000 1.071 76 L CA 1.534 56.371 54.840 -0.004 0.000 0.749 76 L CB -0.599 41.446 42.059 -0.022 0.000 0.890 76 L HN 0.239 nan 8.230 nan 0.000 0.431 77 L N -0.768 120.447 121.223 -0.014 0.000 2.043 77 L HA -0.306 4.029 4.340 -0.009 0.000 0.212 77 L C 2.549 179.411 176.870 -0.013 0.000 1.075 77 L CA 1.890 56.716 54.840 -0.023 0.000 0.752 77 L CB -0.602 41.458 42.059 0.001 0.000 0.891 77 L HN 0.293 nan 8.230 nan 0.000 0.432 78 K N -0.051 120.347 120.400 -0.002 0.000 2.076 78 K HA -0.109 4.205 4.320 -0.009 0.000 0.204 78 K C 2.069 178.670 176.600 0.000 0.000 1.051 78 K CA 0.960 57.247 56.287 0.000 0.000 0.949 78 K CB -0.084 32.417 32.500 0.003 0.000 0.726 78 K HN 0.154 nan 8.250 nan 0.000 0.443 79 K N 0.509 120.909 120.400 0.000 0.000 2.211 79 K HA -0.062 4.253 4.320 -0.009 0.000 0.204 79 K C 1.701 178.301 176.600 -0.000 0.000 1.047 79 K CA 1.252 57.541 56.287 0.002 0.000 0.935 79 K CB -0.019 32.483 32.500 0.004 0.000 0.728 79 K HN 0.134 nan 8.250 nan 0.000 0.452 80 M N -0.360 119.233 119.600 -0.012 0.000 2.495 80 M HA 0.097 4.572 4.480 -0.009 0.000 0.237 80 M C 0.364 176.663 176.300 -0.001 0.000 1.131 80 M CA 0.201 55.495 55.300 -0.011 0.000 1.032 80 M CB 0.763 33.336 32.600 -0.045 0.000 1.513 80 M HN 0.320 nan 8.290 nan 0.000 0.488 81 G N 2.393 111.193 108.800 -0.000 0.000 2.314 81 G HA2 -0.221 3.734 3.960 -0.009 0.000 0.292 81 G HA3 -0.221 3.734 3.960 -0.009 0.000 0.292 81 G C -0.361 174.542 174.900 0.005 0.000 1.059 81 G CA -0.062 45.040 45.100 0.004 0.000 0.982 81 G HN 0.373 nan 8.290 nan 0.000 0.505 82 R N -0.286 120.214 120.500 0.001 0.000 2.778 82 R HA 0.405 4.740 4.340 -0.009 0.000 0.277 82 R C -0.686 175.617 176.300 0.005 0.000 0.977 82 R CA -1.109 54.993 56.100 0.004 0.000 0.950 82 R CB 1.130 31.429 30.300 -0.002 0.000 1.165 82 R HN 0.246 nan 8.270 nan 0.000 0.474 83 D N 2.638 123.044 120.400 0.009 0.000 2.346 83 D HA 0.014 4.649 4.640 -0.009 0.000 0.260 83 D C 1.569 177.874 176.300 0.008 0.000 1.252 83 D CA -0.186 53.819 54.000 0.009 0.000 0.895 83 D CB 0.549 41.357 40.800 0.012 0.000 1.097 83 D HN 0.572 nan 8.370 nan 0.000 0.489 84 I N 1.554 122.127 120.570 0.005 0.000 2.454 84 I HA -0.206 3.959 4.170 -0.009 0.000 0.254 84 I C 1.622 177.741 176.117 0.003 0.000 1.156 84 I CA 1.201 62.504 61.300 0.005 0.000 1.433 84 I CB -0.384 37.616 38.000 0.001 0.000 1.082 84 I HN 0.259 nan 8.210 nan 0.000 0.432 85 S N 1.355 117.056 115.700 0.001 0.000 2.555 85 S HA -0.132 4.333 4.470 -0.009 0.000 0.230 85 S C 1.745 176.347 174.600 0.004 0.000 0.978 85 S CA 0.658 58.857 58.200 -0.002 0.000 0.934 85 S CB -0.682 62.516 63.200 -0.004 0.000 0.766 85 S HN 0.844 nan 8.310 nan 0.000 0.533 86 E N 1.410 121.617 120.200 0.012 0.000 2.299 86 E HA 0.205 4.550 4.350 -0.009 0.000 0.193 86 E C 0.905 177.522 176.600 0.029 0.000 0.998 86 E CA 0.501 56.913 56.400 0.020 0.000 0.851 86 E CB -0.220 29.494 29.700 0.024 0.000 0.795 86 E HN 0.532 nan 8.360 nan 0.000 0.492 87 A N 2.130 124.968 122.820 0.030 0.000 2.915 87 A HA 0.204 4.518 4.320 -0.009 0.000 0.292 87 A C -0.222 177.389 177.584 0.046 0.000 1.632 87 A CA -0.516 51.552 52.037 0.051 0.000 1.337 87 A CB -0.165 18.873 19.000 0.063 0.000 1.111 87 A HN 0.043 nan 8.150 nan 0.000 0.569 88 R N 2.726 123.257 120.500 0.051 0.000 2.748 88 R HA 0.208 4.543 4.340 -0.009 0.000 0.283 88 R C -2.405 173.947 176.300 0.088 0.000 1.507 88 R CA -1.653 54.466 56.100 0.031 0.000 1.666 88 R CB 0.814 31.119 30.300 0.008 0.000 1.237 88 R HN 0.458 nan 8.270 nan 0.000 0.633 89 P HA -0.131 nan 4.420 nan 0.000 0.230 89 P C 0.651 178.190 177.300 0.399 0.000 1.158 89 P CA 0.815 64.122 63.100 0.345 0.000 0.769 89 P CB 0.292 32.312 31.700 0.532 0.000 0.807 90 D N 0.810 121.304 120.400 0.155 0.000 2.149 90 D HA -0.188 4.446 4.640 -0.009 0.000 0.198 90 D C 1.917 178.260 176.300 0.072 0.000 0.990 90 D CA 0.994 55.029 54.000 0.058 0.000 0.839 90 D CB -0.938 39.749 40.800 -0.189 0.000 0.948 90 D HN 0.237 nan 8.370 nan 0.000 0.460 91 I N 0.892 121.487 120.570 0.043 0.000 2.226 91 I HA -0.216 3.948 4.170 -0.009 0.000 0.245 91 I C 2.599 178.722 176.117 0.010 0.000 1.100 91 I CA 1.363 62.669 61.300 0.011 0.000 1.374 91 I CB -0.470 37.534 38.000 0.007 0.000 1.057 91 I HN 0.015 nan 8.210 nan 0.000 0.413 92 T N -0.858 113.736 114.554 0.067 0.000 2.737 92 T HA -0.245 4.099 4.350 -0.009 0.000 0.265 92 T C 1.869 176.532 174.700 -0.062 0.000 1.038 92 T CA 1.434 63.576 62.100 0.070 0.000 1.144 92 T CB -0.477 68.515 68.868 0.206 0.000 0.866 92 T HN 0.465 nan 8.240 nan 0.000 0.434 93 H N 0.766 119.615 119.070 -0.368 0.000 2.265 93 H HA -0.139 4.410 4.556 -0.011 0.000 0.295 93 H C 2.354 177.438 175.328 -0.408 0.000 1.084 93 H CA 1.474 56.991 56.048 -0.885 0.000 1.261 93 H CB 0.134 29.476 29.762 -0.701 0.000 1.360 93 H HN 0.215 nan 8.280 nan 0.000 0.487 94 Q N 0.243 119.856 119.800 -0.312 0.000 2.084 94 Q HA -0.139 4.196 4.340 -0.009 0.000 0.202 94 Q C 2.805 178.680 176.000 -0.208 0.000 0.978 94 Q CA 1.224 56.846 55.803 -0.301 0.000 0.844 94 Q CB -0.894 27.750 28.738 -0.157 0.000 0.898 94 Q HN 0.536 nan 8.270 nan 0.000 0.426 95 C N 0.426 119.644 119.300 -0.137 0.000 2.429 95 C HA -0.080 4.375 4.460 -0.009 0.000 0.277 95 C C 2.879 177.810 174.990 -0.097 0.000 1.262 95 C CA 0.340 59.303 59.018 -0.093 0.000 1.733 95 C CB -1.165 26.542 27.740 -0.055 0.000 2.010 95 C HN 0.434 nan 8.230 nan 0.000 0.483 96 L N 0.133 121.288 121.223 -0.112 0.000 2.083 96 L HA -0.153 4.181 4.340 -0.009 0.000 0.209 96 L C 2.534 179.348 176.870 -0.095 0.000 1.083 96 L CA 1.307 56.102 54.840 -0.075 0.000 0.752 96 L CB -0.549 41.494 42.059 -0.027 0.000 0.899 96 L HN 0.400 nan 8.230 nan 0.000 0.433 97 L N -0.923 120.195 121.223 -0.174 0.000 2.017 97 L HA -0.225 4.109 4.340 -0.009 0.000 0.208 97 L C 2.631 179.444 176.870 -0.096 0.000 1.073 97 L CA 1.634 56.382 54.840 -0.153 0.000 0.745 97 L CB -0.924 40.980 42.059 -0.259 0.000 0.894 97 L HN 0.248 nan 8.230 nan 0.000 0.432 98 T N 0.335 114.828 114.554 -0.101 0.000 2.684 98 T HA -0.175 4.170 4.350 -0.009 0.000 0.267 98 T C 1.958 176.622 174.700 -0.059 0.000 1.036 98 T CA 1.405 63.463 62.100 -0.070 0.000 1.148 98 T CB -0.268 68.555 68.868 -0.075 0.000 0.863 98 T HN 0.160 nan 8.240 nan 0.000 0.436 99 L N 0.178 121.366 121.223 -0.059 0.000 2.005 99 L HA 0.020 4.355 4.340 -0.009 0.000 0.207 99 L C 2.409 179.264 176.870 -0.025 0.000 1.072 99 L CA 1.167 55.980 54.840 -0.044 0.000 0.744 99 L CB -0.470 41.565 42.059 -0.041 0.000 0.895 99 L HN 0.215 nan 8.230 nan 0.000 0.433 100 L N -0.732 120.477 121.223 -0.024 0.000 2.395 100 L HA -0.107 4.228 4.340 -0.009 0.000 0.218 100 L C 1.542 178.412 176.870 -0.000 0.000 1.130 100 L CA 0.403 55.237 54.840 -0.010 0.000 0.826 100 L CB -0.343 41.711 42.059 -0.008 0.000 0.941 100 L HN 0.225 nan 8.230 nan 0.000 0.451 101 D N -0.824 119.574 120.400 -0.003 0.000 2.347 101 D HA -0.010 4.625 4.640 -0.009 0.000 0.213 101 D C 1.018 177.336 176.300 0.031 0.000 0.985 101 D CA 0.356 54.362 54.000 0.010 0.000 0.879 101 D CB 0.256 41.057 40.800 0.002 0.000 0.919 101 D HN -0.015 nan 8.370 nan 0.000 0.526 102 S N 0.363 116.082 115.700 0.032 0.000 2.576 102 S HA 0.108 4.572 4.470 -0.009 0.000 0.276 102 S C -1.524 173.120 174.600 0.073 0.000 1.339 102 S CA -1.375 56.864 58.200 0.065 0.000 1.039 102 S CB 1.533 64.744 63.200 0.020 0.000 0.902 102 S HN -0.141 nan 8.310 nan 0.000 0.516 103 P HA -0.117 nan 4.420 nan 0.000 0.216 103 P C 1.418 178.774 177.300 0.094 0.000 1.150 103 P CA 0.854 64.006 63.100 0.087 0.000 0.843 103 P CB 0.055 31.811 31.700 0.095 0.000 0.787 104 I N -0.882 119.752 120.570 0.108 0.000 2.264 104 I HA -0.315 3.850 4.170 -0.009 0.000 0.248 104 I C 2.029 178.211 176.117 0.107 0.000 1.111 104 I CA 1.641 63.020 61.300 0.131 0.000 1.382 104 I CB -0.180 37.903 38.000 0.139 0.000 1.060 104 I HN -0.079 nan 8.210 nan 0.000 0.418 105 N N 1.134 119.876 118.700 0.071 0.000 2.106 105 N HA -0.198 4.537 4.740 -0.009 0.000 0.188 105 N C 1.777 177.313 175.510 0.044 0.000 1.029 105 N CA 1.641 54.721 53.050 0.049 0.000 0.848 105 N CB -0.074 38.429 38.487 0.026 0.000 1.007 105 N HN 0.244 nan 8.380 nan 0.000 0.423 106 K N -0.280 120.147 120.400 0.045 0.000 2.147 106 K HA 0.023 4.338 4.320 -0.009 0.000 0.205 106 K C 1.679 178.303 176.600 0.041 0.000 1.049 106 K CA 1.136 57.445 56.287 0.038 0.000 0.936 106 K CB -0.135 32.387 32.500 0.038 0.000 0.722 106 K HN 0.237 nan 8.250 nan 0.000 0.446 107 A N 0.522 123.377 122.820 0.058 0.000 2.209 107 A HA 0.103 4.418 4.320 -0.009 0.000 0.212 107 A C 1.347 178.960 177.584 0.049 0.000 1.158 107 A CA 0.926 52.999 52.037 0.059 0.000 0.742 107 A CB -0.503 18.549 19.000 0.086 0.000 0.790 107 A HN 0.425 nan 8.150 nan 0.000 0.472 108 G N -0.856 107.972 108.800 0.047 0.000 2.160 108 G HA2 -0.212 3.743 3.960 -0.009 0.000 0.244 108 G HA3 -0.212 3.743 3.960 -0.009 0.000 0.244 108 G C 0.405 175.330 174.900 0.043 0.000 1.022 108 G CA 0.482 45.602 45.100 0.033 0.000 0.741 108 G HN 0.362 nan 8.290 nan 0.000 0.508 109 K N -0.941 119.511 120.400 0.088 0.000 2.537 109 K HA 0.416 4.731 4.320 -0.009 0.000 0.206 109 K C 0.030 176.744 176.600 0.190 0.000 1.041 109 K CA -0.269 56.094 56.287 0.126 0.000 1.090 109 K CB 0.938 33.550 32.500 0.188 0.000 0.833 109 K HN 0.444 nan 8.250 nan 0.000 0.493 110 L N 0.626 121.918 121.223 0.116 0.000 2.408 110 L HA 0.368 4.703 4.340 -0.009 0.000 0.268 110 L C -1.259 175.629 176.870 0.030 0.000 0.986 110 L CA -0.262 54.634 54.840 0.093 0.000 0.820 110 L CB 2.015 44.115 42.059 0.069 0.000 1.303 110 L HN -0.023 nan 8.230 nan 0.000 0.411 111 Q N 2.867 122.674 119.800 0.012 0.000 2.377 111 Q HA 0.742 5.076 4.340 -0.009 0.000 0.271 111 Q C -1.612 174.322 176.000 -0.110 0.000 1.077 111 Q CA -0.951 54.803 55.803 -0.081 0.000 0.820 111 Q CB 2.976 31.662 28.738 -0.086 0.000 1.347 111 Q HN 0.516 nan 8.270 nan 0.000 0.444 112 V N 2.335 122.117 119.914 -0.219 0.000 2.555 112 V HA 0.509 4.624 4.120 -0.009 0.000 0.302 112 V C -1.273 174.609 176.094 -0.352 0.000 1.038 112 V CA -0.694 61.501 62.300 -0.175 0.000 0.887 112 V CB 1.159 32.921 31.823 -0.102 0.000 0.991 112 V HN 0.649 nan 8.190 nan 0.000 0.434 113 Y N 3.465 123.721 120.300 -0.075 0.000 2.536 113 Y HA 0.719 5.263 4.550 -0.009 0.000 0.347 113 Y C -0.109 175.764 175.900 -0.045 0.000 1.000 113 Y CA -0.872 57.189 58.100 -0.065 0.000 1.051 113 Y CB 2.111 40.520 38.460 -0.086 0.000 1.259 113 Y HN 0.415 nan 8.280 nan 0.000 0.468 114 I N 2.157 122.817 120.570 0.149 0.000 2.436 114 I HA 0.331 4.496 4.170 -0.009 0.000 0.289 114 I C -0.985 175.194 176.117 0.105 0.000 1.010 114 I CA -0.742 60.617 61.300 0.100 0.000 1.098 114 I CB 1.740 39.790 38.000 0.084 0.000 1.266 114 I HN 0.472 nan 8.210 nan 0.000 0.434 115 Q N 5.142 124.999 119.800 0.096 0.000 2.400 115 Q HA 0.309 4.644 4.340 -0.009 0.000 0.255 115 Q C -0.077 175.969 176.000 0.076 0.000 1.008 115 Q CA -0.640 55.224 55.803 0.101 0.000 0.841 115 Q CB 1.845 30.669 28.738 0.142 0.000 1.220 115 Q HN 0.744 nan 8.270 nan 0.000 0.474 116 T N -1.632 112.966 114.554 0.072 0.000 2.828 116 T HA 0.076 4.420 4.350 -0.009 0.000 0.290 116 T C 1.449 176.185 174.700 0.061 0.000 1.019 116 T CA -0.201 61.937 62.100 0.064 0.000 1.031 116 T CB 1.182 70.089 68.868 0.065 0.000 1.001 116 T HN 0.563 nan 8.240 nan 0.000 0.531 117 S N 0.985 116.717 115.700 0.054 0.000 2.465 117 S HA -0.102 4.363 4.470 -0.009 0.000 0.241 117 S C 1.458 176.091 174.600 0.055 0.000 1.000 117 S CA 0.094 58.325 58.200 0.052 0.000 0.964 117 S CB -0.377 62.852 63.200 0.048 0.000 0.763 117 S HN 0.712 nan 8.310 nan 0.000 0.512 118 R N 1.018 121.551 120.500 0.056 0.000 2.359 118 R HA 0.334 4.668 4.340 -0.009 0.000 0.231 118 R C 1.438 177.769 176.300 0.051 0.000 0.913 118 R CA 0.349 56.480 56.100 0.051 0.000 1.075 118 R CB -0.986 29.343 30.300 0.049 0.000 1.087 118 R HN 0.601 nan 8.270 nan 0.000 0.515 119 G N 1.273 110.110 108.800 0.060 0.000 2.137 119 G HA2 -0.212 3.742 3.960 -0.009 0.000 0.237 119 G HA3 -0.212 3.742 3.960 -0.009 0.000 0.237 119 G C -0.050 174.888 174.900 0.064 0.000 1.002 119 G CA -0.322 44.818 45.100 0.068 0.000 0.702 119 G HN 0.148 nan 8.290 nan 0.000 0.515 120 I N 0.296 120.900 120.570 0.058 0.000 2.396 120 I HA 0.591 4.756 4.170 -0.009 0.000 0.292 120 I C 0.311 176.463 176.117 0.059 0.000 0.999 120 I CA -1.640 59.691 61.300 0.051 0.000 1.310 120 I CB 1.319 39.344 38.000 0.041 0.000 1.404 120 I HN 0.112 nan 8.210 nan 0.000 0.496 121 L N 8.040 129.294 121.223 0.052 0.000 2.322 121 L HA 0.603 4.938 4.340 -0.009 0.000 0.281 121 L C -0.704 176.194 176.870 0.047 0.000 1.014 121 L CA -0.074 54.798 54.840 0.055 0.000 0.815 121 L CB 1.085 43.164 42.059 0.034 0.000 1.247 121 L HN 0.381 nan 8.230 nan 0.000 0.421 122 I N 4.078 124.693 120.570 0.076 0.000 2.466 122 I HA 0.364 4.528 4.170 -0.009 0.000 0.289 122 I C -0.446 175.714 176.117 0.072 0.000 1.026 122 I CA -0.525 60.806 61.300 0.052 0.000 1.078 122 I CB 1.985 40.007 38.000 0.037 0.000 1.249 122 I HN 0.594 nan 8.210 nan 0.000 0.429 123 E N 6.057 126.260 120.200 0.004 0.000 2.167 123 E HA 0.401 4.746 4.350 -0.009 0.000 0.284 123 E C -1.310 175.173 176.600 -0.194 0.000 1.016 123 E CA -0.596 55.700 56.400 -0.174 0.000 0.817 123 E CB 1.309 30.932 29.700 -0.128 0.000 1.080 123 E HN 0.358 nan 8.360 nan 0.000 0.397 124 V N 5.697 125.442 119.914 -0.281 0.000 2.406 124 V HA 0.084 4.199 4.120 -0.009 0.000 0.272 124 V C 0.559 176.553 176.094 -0.167 0.000 1.043 124 V CA -0.822 61.379 62.300 -0.166 0.000 0.915 124 V CB 1.105 32.855 31.823 -0.123 0.000 0.988 124 V HN 0.701 nan 8.190 nan 0.000 0.466 125 N N 6.393 125.033 118.700 -0.101 0.000 2.475 125 N HA 0.130 4.865 4.740 -0.009 0.000 0.267 125 N C -1.750 173.722 175.510 -0.063 0.000 1.169 125 N CA -1.325 51.677 53.050 -0.081 0.000 0.947 125 N CB 1.982 40.440 38.487 -0.050 0.000 1.061 125 N HN 0.281 nan 8.380 nan 0.000 0.466 126 P HA -0.114 nan 4.420 nan 0.000 0.220 126 P C 0.905 178.192 177.300 -0.021 0.000 1.144 126 P CA 1.520 64.597 63.100 -0.039 0.000 0.800 126 P CB 0.140 31.823 31.700 -0.029 0.000 0.772 127 T N -5.272 109.271 114.554 -0.019 0.000 3.086 127 T HA 0.129 4.474 4.350 -0.009 0.000 0.250 127 T C 0.622 175.320 174.700 -0.005 0.000 1.074 127 T CA -0.299 61.796 62.100 -0.008 0.000 0.988 127 T CB -0.816 68.048 68.868 -0.007 0.000 0.988 127 T HN -0.135 nan 8.240 nan 0.000 0.530 128 V N 2.442 122.352 119.914 -0.007 0.000 2.763 128 V HA 0.275 4.390 4.120 -0.009 0.000 0.306 128 V C 0.544 176.647 176.094 0.015 0.000 1.059 128 V CA -0.473 61.828 62.300 0.002 0.000 1.138 128 V CB 0.358 32.182 31.823 0.003 0.000 0.940 128 V HN 0.631 nan 8.190 nan 0.000 0.489 129 R N 6.887 127.399 120.500 0.020 0.000 2.204 129 R HA 0.364 4.698 4.340 -0.009 0.000 0.341 129 R C -0.489 175.843 176.300 0.055 0.000 1.035 129 R CA -0.678 55.440 56.100 0.030 0.000 0.887 129 R CB 0.294 30.608 30.300 0.023 0.000 1.114 129 R HN 0.672 nan 8.270 nan 0.000 0.473 130 I N 6.884 127.498 120.570 0.072 0.000 2.533 130 I HA 0.141 4.305 4.170 -0.009 0.000 0.284 130 I C -1.820 174.386 176.117 0.148 0.000 1.109 130 I CA -2.468 58.914 61.300 0.137 0.000 1.412 130 I CB 0.669 38.744 38.000 0.125 0.000 1.396 130 I HN 0.508 nan 8.210 nan 0.000 0.543 131 P HA 0.102 nan 4.420 nan 0.000 0.266 131 P C 0.305 177.747 177.300 0.236 0.000 1.195 131 P CA -0.090 63.106 63.100 0.161 0.000 0.768 131 P CB 0.545 32.320 31.700 0.125 0.000 0.838 132 R N 0.277 120.874 120.500 0.162 0.000 2.115 132 R HA 0.023 4.358 4.340 -0.009 0.000 0.226 132 R C 1.030 177.489 176.300 0.266 0.000 1.100 132 R CA 0.993 57.189 56.100 0.161 0.000 0.980 132 R CB -1.375 28.974 30.300 0.081 0.000 0.875 132 R HN 0.534 nan 8.270 nan 0.000 0.445 133 T N -2.933 111.746 114.554 0.209 0.000 2.928 133 T HA 0.227 4.571 4.350 -0.009 0.000 0.284 133 T C 0.706 175.447 174.700 0.069 0.000 1.008 133 T CA -0.842 61.377 62.100 0.199 0.000 1.057 133 T CB 1.136 70.072 68.868 0.114 0.000 1.018 133 T HN 0.063 nan 8.240 nan 0.000 0.493 134 F N 1.773 121.691 119.950 -0.053 0.000 2.134 134 F HA 0.052 4.575 4.527 -0.008 0.000 0.299 134 F C 2.415 178.168 175.800 -0.079 0.000 1.097 134 F CA 1.575 59.411 58.000 -0.273 0.000 1.264 134 F CB -0.195 38.752 39.000 -0.088 0.000 1.001 134 F HN 0.732 nan 8.300 nan 0.000 0.479 135 K N 0.192 120.581 120.400 -0.018 0.000 2.074 135 K HA -0.225 4.090 4.320 -0.009 0.000 0.209 135 K C 2.282 178.784 176.600 -0.164 0.000 1.048 135 K CA 1.848 58.092 56.287 -0.071 0.000 0.926 135 K CB -0.143 32.379 32.500 0.037 0.000 0.713 135 K HN 0.247 nan 8.250 nan 0.000 0.444 136 R N -0.767 119.669 120.500 -0.108 0.000 2.119 136 R HA -0.065 4.270 4.340 -0.009 0.000 0.222 136 R C 2.203 178.427 176.300 -0.127 0.000 1.088 136 R CA 1.090 57.136 56.100 -0.089 0.000 0.984 136 R CB -0.321 29.967 30.300 -0.020 0.000 0.884 136 R HN 0.217 nan 8.270 nan 0.000 0.447 137 F N 1.630 121.363 119.950 -0.360 0.000 2.095 137 F HA -0.250 4.273 4.527 -0.007 0.000 0.298 137 F C 2.109 177.647 175.800 -0.437 0.000 1.104 137 F CA 1.678 59.428 58.000 -0.417 0.000 1.232 137 F CB -0.388 38.175 39.000 -0.728 0.000 0.987 137 F HN -0.140 nan 8.300 nan 0.000 0.475 138 S N 0.391 115.678 115.700 -0.689 0.000 2.365 138 S HA -0.187 4.278 4.470 -0.009 0.000 0.225 138 S C 2.356 176.705 174.600 -0.419 0.000 1.039 138 S CA 1.345 59.172 58.200 -0.622 0.000 1.033 138 S CB -1.442 61.467 63.200 -0.485 0.000 0.887 138 S HN 0.651 nan 8.310 nan 0.000 0.447 139 G N 1.429 110.047 108.800 -0.304 0.000 2.469 139 G HA2 -0.210 3.744 3.960 -0.009 0.000 0.220 139 G HA3 -0.210 3.744 3.960 -0.009 0.000 0.220 139 G C 1.395 176.154 174.900 -0.234 0.000 1.136 139 G CA 1.116 46.083 45.100 -0.221 0.000 0.759 139 G HN 0.426 nan 8.290 nan 0.000 0.562 140 L N -0.073 120.988 121.223 -0.271 0.000 2.072 140 L HA 0.153 4.487 4.340 -0.009 0.000 0.205 140 L C 2.675 179.373 176.870 -0.287 0.000 1.079 140 L CA 1.399 56.098 54.840 -0.235 0.000 0.752 140 L CB -0.296 41.656 42.059 -0.178 0.000 0.906 140 L HN 0.062 nan 8.230 nan 0.000 0.436 141 M N -1.276 118.051 119.600 -0.457 0.000 2.117 141 M HA -0.130 4.345 4.480 -0.009 0.000 0.262 141 M C 2.310 178.460 176.300 -0.249 0.000 1.065 141 M CA 1.326 56.384 55.300 -0.405 0.000 1.114 141 M CB -1.220 31.017 32.600 -0.606 0.000 1.361 141 M HN 0.132 nan 8.290 nan 0.000 0.408 142 V N 0.777 120.530 119.914 -0.268 0.000 2.252 142 V HA -0.330 3.784 4.120 -0.009 0.000 0.249 142 V C 2.511 178.442 176.094 -0.272 0.000 1.056 142 V CA 1.845 63.988 62.300 -0.262 0.000 1.022 142 V CB -0.850 30.794 31.823 -0.298 0.000 0.641 142 V HN 0.528 nan 8.190 nan 0.000 0.445 143 Q N -0.862 118.803 119.800 -0.224 0.000 2.045 143 Q HA -0.279 4.055 4.340 -0.009 0.000 0.206 143 Q C 2.321 178.277 176.000 -0.073 0.000 0.991 143 Q CA 2.127 57.840 55.803 -0.150 0.000 0.851 143 Q CB -0.510 28.156 28.738 -0.119 0.000 0.911 143 Q HN 0.571 nan 8.270 nan 0.000 0.418 144 L N 0.839 122.014 121.223 -0.080 0.000 2.012 144 L HA -0.188 4.146 4.340 -0.009 0.000 0.210 144 L C 2.067 178.939 176.870 0.003 0.000 1.073 144 L CA 1.664 56.479 54.840 -0.042 0.000 0.748 144 L CB -0.538 41.483 42.059 -0.062 0.000 0.891 144 L HN 0.169 nan 8.230 nan 0.000 0.431 145 L N -1.232 120.005 121.223 0.023 0.000 2.083 145 L HA -0.220 4.114 4.340 -0.009 0.000 0.209 145 L C 2.586 179.531 176.870 0.124 0.000 1.083 145 L CA 1.392 56.278 54.840 0.077 0.000 0.752 145 L CB -0.799 41.322 42.059 0.103 0.000 0.899 145 L HN 0.461 nan 8.230 nan 0.000 0.433 146 H N 0.045 119.083 119.070 -0.053 0.000 2.317 146 H HA -0.065 4.485 4.556 -0.009 0.000 0.304 146 H C 1.940 177.246 175.328 -0.038 0.000 1.067 146 H CA 1.066 57.086 56.048 -0.047 0.000 1.352 146 H CB 0.232 29.963 29.762 -0.052 0.000 1.398 146 H HN 0.259 nan 8.280 nan 0.000 0.510 147 K N 0.647 121.107 120.400 0.100 0.000 2.366 147 K HA 0.034 4.348 4.320 -0.009 0.000 0.198 147 K C 0.667 177.278 176.600 0.017 0.000 1.044 147 K CA 0.295 56.605 56.287 0.039 0.000 0.973 147 K CB 0.568 33.079 32.500 0.019 0.000 0.767 147 K HN 0.187 nan 8.250 nan 0.000 0.475 148 L N -0.218 121.015 121.223 0.018 0.000 5.044 148 L HA -0.236 4.098 4.340 -0.009 0.000 0.412 148 L C -0.128 176.742 176.870 0.000 0.000 0.971 148 L CA 0.217 55.061 54.840 0.007 0.000 1.411 148 L CB -1.635 40.426 42.059 0.003 0.000 1.884 148 L HN 0.164 nan 8.230 nan 0.000 0.631 149 S N -0.791 114.907 115.700 -0.003 0.000 2.556 149 S HA 0.737 5.201 4.470 -0.009 0.000 0.280 149 S C -1.054 173.536 174.600 -0.015 0.000 1.141 149 S CA -0.586 57.608 58.200 -0.010 0.000 0.883 149 S CB 1.702 64.898 63.200 -0.006 0.000 1.103 149 S HN 0.208 nan 8.310 nan 0.000 0.453 150 I N 4.070 124.628 120.570 -0.021 0.000 2.569 150 I HA 0.676 4.841 4.170 -0.009 0.000 0.296 150 I C -0.197 175.908 176.117 -0.020 0.000 1.028 150 I CA -0.725 60.560 61.300 -0.024 0.000 1.082 150 I CB 2.029 40.009 38.000 -0.034 0.000 1.264 150 I HN 0.745 nan 8.210 nan 0.000 0.429 151 R N 3.317 123.807 120.500 -0.018 0.000 2.799 151 R HA 0.884 5.218 4.340 -0.009 0.000 0.270 151 R C -1.176 175.116 176.300 -0.013 0.000 1.010 151 R CA -0.770 55.322 56.100 -0.014 0.000 0.916 151 R CB 2.045 32.338 30.300 -0.011 0.000 1.228 151 R HN 0.630 nan 8.270 nan 0.000 0.469 159 L N 1.610 122.820 121.223 -0.021 0.000 2.217 159 L HA 0.158 4.493 4.340 -0.009 0.000 0.211 159 L C 0.345 177.196 176.870 -0.031 0.000 1.107 159 L CA 0.946 55.772 54.840 -0.024 0.000 0.783 159 L CB 0.021 42.070 42.059 -0.017 0.000 0.919 159 L HN 0.384 nan 8.230 nan 0.000 0.442 160 L N -0.154 121.051 121.223 -0.030 0.000 2.482 160 L HA 0.445 4.780 4.340 -0.009 0.000 0.263 160 L C -0.751 176.103 176.870 -0.027 0.000 0.957 160 L CA -0.524 54.297 54.840 -0.032 0.000 0.836 160 L CB 2.538 44.581 42.059 -0.027 0.000 1.324 160 L HN -0.108 nan 8.230 nan 0.000 0.406 161 K N 2.694 123.078 120.400 -0.028 0.000 2.588 161 K HA 0.484 4.798 4.320 -0.009 0.000 0.250 161 K C -1.722 174.871 176.600 -0.012 0.000 0.972 161 K CA -0.559 55.716 56.287 -0.019 0.000 0.821 161 K CB 2.381 34.869 32.500 -0.021 0.000 1.249 161 K HN 0.320 nan 8.250 nan 0.000 0.442 162 V N 6.032 125.944 119.914 -0.004 0.000 2.555 162 V HA 0.277 4.392 4.120 -0.009 0.000 0.286 162 V C 0.427 176.520 176.094 -0.001 0.000 1.044 162 V CA -0.156 62.146 62.300 0.003 0.000 1.026 162 V CB 0.238 32.066 31.823 0.008 0.000 0.981 162 V HN 0.691 nan 8.190 nan 0.000 0.480 163 I N 1.414 121.976 120.570 -0.013 0.000 3.042 163 I HA 0.625 4.790 4.170 -0.009 0.000 0.310 163 I C -0.344 175.782 176.117 0.015 0.000 1.117 163 I CA -1.248 60.032 61.300 -0.034 0.000 1.003 163 I CB 1.897 39.785 38.000 -0.187 0.000 1.228 163 I HN 0.417 nan 8.210 nan 0.000 0.443 164 K N 2.867 123.329 120.400 0.103 0.000 2.339 164 K HA 0.237 4.552 4.320 -0.009 0.000 0.286 164 K C -0.347 176.385 176.600 0.219 0.000 1.050 164 K CA -0.355 56.021 56.287 0.148 0.000 0.956 164 K CB 0.446 33.031 32.500 0.143 0.000 0.990 164 K HN 0.660 nan 8.250 nan 0.000 0.475 165 N N 4.571 123.349 118.700 0.130 0.000 2.415 165 N HA 0.129 4.864 4.740 -0.009 0.000 0.248 165 N C -2.176 173.393 175.510 0.098 0.000 1.271 165 N CA -0.644 52.478 53.050 0.120 0.000 0.913 165 N CB 0.489 39.039 38.487 0.104 0.000 1.129 165 N HN 0.560 nan 8.380 nan 0.000 0.444 166 P HA 0.147 nan 4.420 nan 0.000 0.278 166 P C 1.043 178.329 177.300 -0.024 0.000 1.258 166 P CA -0.486 62.623 63.100 0.016 0.000 0.811 166 P CB 0.939 32.623 31.700 -0.026 0.000 1.063 167 I N 1.437 121.932 120.570 -0.125 0.000 2.335 167 I HA -0.217 3.948 4.170 -0.009 0.000 0.251 167 I C 1.894 177.904 176.117 -0.178 0.000 1.129 167 I CA 2.407 63.622 61.300 -0.142 0.000 1.402 167 I CB -1.069 36.812 38.000 -0.199 0.000 1.069 167 I HN 0.467 nan 8.210 nan 0.000 0.424 168 T N -2.462 111.917 114.554 -0.293 0.000 2.977 168 T HA -0.114 4.230 4.350 -0.009 0.000 0.271 168 T C 1.343 175.945 174.700 -0.164 0.000 1.105 168 T CA 1.243 63.218 62.100 -0.209 0.000 1.116 168 T CB -0.664 68.064 68.868 -0.232 0.000 0.878 168 T HN 0.354 nan 8.240 nan 0.000 0.509 169 D N 0.779 121.044 120.400 -0.224 0.000 2.355 169 D HA -0.007 4.628 4.640 -0.009 0.000 0.218 169 D C 1.471 177.487 176.300 -0.473 0.000 1.004 169 D CA 0.606 54.413 54.000 -0.323 0.000 0.880 169 D CB -0.201 40.394 40.800 -0.341 0.000 0.911 169 D HN 0.609 nan 8.370 nan 0.000 0.528 170 H N -0.545 118.460 119.070 -0.108 0.000 2.740 170 H HA 0.234 4.784 4.556 -0.009 0.000 0.265 170 H C 0.997 176.291 175.328 -0.057 0.000 0.978 170 H CA -0.129 55.873 56.048 -0.078 0.000 1.198 170 H CB 1.443 31.128 29.762 -0.127 0.000 1.467 170 H HN 0.075 nan 8.280 nan 0.000 0.511 171 L N 2.094 123.310 121.223 -0.012 0.000 2.466 171 L HA 0.202 4.537 4.340 -0.009 0.000 0.257 171 L C -1.847 175.040 176.870 0.028 0.000 1.189 171 L CA -1.777 53.066 54.840 0.005 0.000 0.813 171 L CB 0.249 42.293 42.059 -0.024 0.000 1.118 171 L HN -0.122 nan 8.230 nan 0.000 0.471 172 P HA 0.032 nan 4.420 nan 0.000 0.269 172 P C 0.509 177.825 177.300 0.026 0.000 1.215 172 P CA -0.070 63.053 63.100 0.039 0.000 0.780 172 P CB 0.505 32.233 31.700 0.047 0.000 0.898 173 T N 0.742 115.307 114.554 0.019 0.000 2.653 173 T HA -0.167 4.177 4.350 -0.009 0.000 0.268 173 T C 0.557 175.269 174.700 0.021 0.000 1.035 173 T CA 1.534 63.642 62.100 0.013 0.000 1.154 173 T CB -0.311 68.563 68.868 0.010 0.000 0.862 173 T HN 0.398 nan 8.240 nan 0.000 0.441 174 K N 0.638 121.054 120.400 0.026 0.000 2.334 174 K HA 0.543 4.857 4.320 -0.009 0.000 0.265 174 K C -1.371 175.258 176.600 0.049 0.000 1.039 174 K CA -0.316 55.992 56.287 0.033 0.000 0.920 174 K CB 1.388 33.905 32.500 0.027 0.000 1.160 174 K HN 0.156 nan 8.250 nan 0.000 0.451 175 C N 3.773 123.108 119.300 0.059 0.000 2.716 175 C HA 0.297 4.752 4.460 -0.009 0.000 0.366 175 C C -0.497 174.550 174.990 0.094 0.000 1.073 175 C CA -0.857 58.209 59.018 0.079 0.000 1.260 175 C CB 0.925 28.706 27.740 0.069 0.000 1.755 175 C HN 0.987 nan 8.230 nan 0.000 0.475 176 R N 3.607 124.177 120.500 0.116 0.000 2.490 176 R HA 0.501 4.836 4.340 -0.009 0.000 0.280 176 R C -0.597 175.801 176.300 0.164 0.000 1.077 176 R CA 0.242 56.425 56.100 0.138 0.000 1.065 176 R CB 0.526 30.920 30.300 0.156 0.000 1.003 176 R HN 0.699 nan 8.270 nan 0.000 0.470 177 K N 3.450 123.961 120.400 0.185 0.000 2.323 177 K HA 0.351 4.666 4.320 -0.009 0.000 0.259 177 K C -1.296 175.450 176.600 0.244 0.000 0.947 177 K CA -0.805 55.633 56.287 0.252 0.000 0.819 177 K CB 2.169 34.850 32.500 0.302 0.000 1.109 177 K HN 0.427 nan 8.250 nan 0.000 0.429 178 V N -0.923 119.146 119.914 0.258 0.000 2.789 178 V HA 0.613 4.728 4.120 -0.009 0.000 0.311 178 V C -0.590 175.634 176.094 0.217 0.000 1.073 178 V CA -0.642 61.767 62.300 0.180 0.000 0.921 178 V CB 2.008 33.904 31.823 0.122 0.000 1.009 178 V HN 0.636 nan 8.190 nan 0.000 0.426 179 T N 5.546 120.172 114.554 0.121 0.000 2.771 179 T HA 0.583 4.928 4.350 -0.009 0.000 0.281 179 T C -0.108 174.638 174.700 0.076 0.000 0.982 179 T CA -0.351 61.821 62.100 0.120 0.000 0.978 179 T CB 1.074 69.893 68.868 -0.081 0.000 0.930 179 T HN 0.658 nan 8.240 nan 0.000 0.447 180 L N 3.951 125.255 121.223 0.134 0.000 2.360 180 L HA 0.479 4.814 4.340 -0.009 0.000 0.276 180 L C 0.173 177.130 176.870 0.144 0.000 1.121 180 L CA -0.149 54.767 54.840 0.127 0.000 0.845 180 L CB 0.398 42.546 42.059 0.149 0.000 1.143 180 L HN 0.785 nan 8.230 nan 0.000 0.452 181 S N 1.741 117.505 115.700 0.106 0.000 2.563 181 S HA 0.160 4.624 4.470 -0.009 0.000 0.279 181 S C 0.008 174.685 174.600 0.128 0.000 1.155 181 S CA -0.799 57.476 58.200 0.124 0.000 0.928 181 S CB 0.903 64.133 63.200 0.050 0.000 1.107 181 S HN 0.549 nan 8.310 nan 0.000 0.462 182 F N 2.428 122.397 119.950 0.033 0.000 2.346 182 F HA -0.114 4.409 4.527 -0.007 0.000 0.301 182 F C 1.123 176.922 175.800 -0.001 0.000 1.070 182 F CA 1.638 59.648 58.000 0.018 0.000 1.407 182 F CB -0.093 38.924 39.000 0.028 0.000 1.072 182 F HN 0.701 nan 8.300 nan 0.000 0.543 183 D N 0.111 120.471 120.400 -0.066 0.000 2.339 183 D HA 0.192 4.826 4.640 -0.009 0.000 0.217 183 D C 0.911 177.118 176.300 -0.155 0.000 1.050 183 D CA 0.548 54.459 54.000 -0.148 0.000 0.856 183 D CB 0.163 40.953 40.800 -0.016 0.000 0.922 183 D HN 0.286 nan 8.370 nan 0.000 0.518 184 A N 1.964 124.707 122.820 -0.129 0.000 2.299 184 A HA 0.561 4.876 4.320 -0.009 0.000 0.332 184 A C -2.388 175.126 177.584 -0.115 0.000 1.131 184 A CA -1.351 50.626 52.037 -0.099 0.000 0.844 184 A CB 0.668 19.631 19.000 -0.062 0.000 1.251 184 A HN -0.178 nan 8.150 nan 0.000 0.486 185 P HA 0.182 nan 4.420 nan 0.000 0.269 185 P C -0.676 176.582 177.300 -0.070 0.000 1.209 185 P CA 0.077 63.131 63.100 -0.076 0.000 0.776 185 P CB 0.476 32.151 31.700 -0.041 0.000 0.876 186 V N 4.723 124.595 119.914 -0.070 0.000 2.368 186 V HA 0.184 4.298 4.120 -0.009 0.000 0.266 186 V C 0.834 176.905 176.094 -0.038 0.000 1.045 186 V CA -0.319 61.945 62.300 -0.059 0.000 0.899 186 V CB -0.065 31.718 31.823 -0.067 0.000 1.006 186 V HN 0.390 nan 8.190 nan 0.000 0.470 187 I N 2.454 122.996 120.570 -0.046 0.000 2.793 187 I HA 0.698 4.863 4.170 -0.009 0.000 0.313 187 I C 0.118 176.211 176.117 -0.041 0.000 0.998 187 I CA -1.039 60.244 61.300 -0.029 0.000 1.140 187 I CB 1.140 39.101 38.000 -0.065 0.000 1.327 187 I HN 0.504 nan 8.210 nan 0.000 0.491 188 R N 3.027 123.515 120.500 -0.019 0.000 2.207 188 R HA 0.409 4.744 4.340 -0.009 0.000 0.334 188 R C 0.131 176.387 176.300 -0.073 0.000 1.013 188 R CA -0.491 55.583 56.100 -0.043 0.000 0.858 188 R CB 1.494 31.783 30.300 -0.019 0.000 1.094 188 R HN 0.763 nan 8.270 nan 0.000 0.457 189 V N 4.124 123.930 119.914 -0.179 0.000 2.287 189 V HA -0.316 3.799 4.120 -0.009 0.000 0.248 189 V C 2.374 178.337 176.094 -0.217 0.000 1.053 189 V CA 2.290 64.388 62.300 -0.337 0.000 1.027 189 V CB -0.648 30.793 31.823 -0.637 0.000 0.646 189 V HN 0.892 nan 8.190 nan 0.000 0.447 190 Q N -0.307 119.392 119.800 -0.168 0.000 2.112 190 Q HA -0.284 4.051 4.340 -0.009 0.000 0.206 190 Q C 1.985 177.950 176.000 -0.058 0.000 0.987 190 Q CA 2.374 58.102 55.803 -0.125 0.000 0.858 190 Q CB -0.181 28.508 28.738 -0.082 0.000 0.905 190 Q HN 0.687 nan 8.270 nan 0.000 0.420 191 D N -0.855 119.535 120.400 -0.017 0.000 2.123 191 D HA -0.162 4.472 4.640 -0.009 0.000 0.200 191 D C 1.683 178.008 176.300 0.043 0.000 0.976 191 D CA 0.981 54.991 54.000 0.016 0.000 0.831 191 D CB -0.286 40.529 40.800 0.026 0.000 0.974 191 D HN 0.347 nan 8.370 nan 0.000 0.469 192 Y N 1.752 122.021 120.300 -0.052 0.000 2.181 192 Y HA -0.201 4.344 4.550 -0.008 0.000 0.288 192 Y C 2.252 178.156 175.900 0.006 0.000 1.146 192 Y CA 1.166 59.258 58.100 -0.014 0.000 1.164 192 Y CB -0.082 38.369 38.460 -0.016 0.000 0.982 192 Y HN -0.122 nan 8.280 nan 0.000 0.515 193 I N 0.420 121.042 120.570 0.087 0.000 2.252 193 I HA -0.249 3.916 4.170 -0.009 0.000 0.245 193 I C 2.018 178.158 176.117 0.039 0.000 1.102 193 I CA 1.529 62.847 61.300 0.029 0.000 1.385 193 I CB -1.271 36.624 38.000 -0.175 0.000 1.064 193 I HN 0.358 nan 8.210 nan 0.000 0.414 194 E N 0.525 120.736 120.200 0.018 0.000 2.333 194 E HA -0.180 4.164 4.350 -0.009 0.000 0.198 194 E C 1.814 178.432 176.600 0.030 0.000 1.007 194 E CA 0.545 56.980 56.400 0.058 0.000 0.845 194 E CB 0.086 29.808 29.700 0.037 0.000 0.766 194 E HN 0.296 nan 8.360 nan 0.000 0.507 195 K N 0.321 120.698 120.400 -0.037 0.000 2.365 195 K HA 0.059 4.374 4.320 -0.009 0.000 0.197 195 K C 0.652 177.217 176.600 -0.059 0.000 1.042 195 K CA 0.122 56.364 56.287 -0.075 0.000 0.987 195 K CB 0.017 32.417 32.500 -0.168 0.000 0.779 195 K HN 0.171 nan 8.250 nan 0.000 0.484 196 L N 2.286 123.500 121.223 -0.015 0.000 2.506 196 L HA -0.068 4.267 4.340 -0.009 0.000 0.281 196 L C 0.589 177.491 176.870 0.053 0.000 1.228 196 L CA 0.132 54.997 54.840 0.042 0.000 0.850 196 L CB 0.136 42.286 42.059 0.152 0.000 1.110 196 L HN 0.044 nan 8.230 nan 0.000 0.496 197 D N 1.227 121.651 120.400 0.040 0.000 2.361 197 D HA -0.047 4.587 4.640 -0.009 0.000 0.239 197 D C 0.653 176.974 176.300 0.036 0.000 1.200 197 D CA -0.227 53.791 54.000 0.031 0.000 0.915 197 D CB 0.646 41.459 40.800 0.021 0.000 1.170 197 D HN 0.455 nan 8.370 nan 0.000 0.444 198 D N -0.050 120.361 120.400 0.017 0.000 2.263 198 D HA -0.140 4.495 4.640 -0.009 0.000 0.208 198 D C 0.960 177.247 176.300 -0.023 0.000 0.971 198 D CA 1.023 55.021 54.000 -0.004 0.000 0.867 198 D CB -0.019 40.774 40.800 -0.011 0.000 0.929 198 D HN 0.465 nan 8.370 nan 0.000 0.492 199 D N -0.516 119.880 120.400 -0.007 0.000 2.395 199 D HA -0.008 4.626 4.640 -0.009 0.000 0.213 199 D C 0.170 176.473 176.300 0.004 0.000 1.110 199 D CA -0.168 53.824 54.000 -0.013 0.000 0.835 199 D CB -0.363 40.433 40.800 -0.007 0.000 0.965 199 D HN 0.144 nan 8.370 nan 0.000 0.505 200 E N 0.697 120.914 120.200 0.027 0.000 2.113 200 E HA 0.350 4.694 4.350 -0.009 0.000 0.273 200 E C -0.648 176.014 176.600 0.102 0.000 0.924 200 E CA -0.467 55.968 56.400 0.058 0.000 0.764 200 E CB 1.019 30.757 29.700 0.063 0.000 1.104 200 E HN -0.108 nan 8.360 nan 0.000 0.406 201 S N 3.537 119.298 115.700 0.102 0.000 2.634 201 S HA 0.387 4.851 4.470 -0.009 0.000 0.261 201 S C 0.024 174.737 174.600 0.188 0.000 1.271 201 S CA -0.538 57.756 58.200 0.156 0.000 0.985 201 S CB 0.661 63.930 63.200 0.115 0.000 0.968 201 S HN 0.608 nan 8.310 nan 0.000 0.568 202 I N 0.488 121.195 120.570 0.229 0.000 2.582 202 I HA 0.469 4.633 4.170 -0.009 0.000 0.292 202 I C -1.312 174.862 176.117 0.096 0.000 1.066 202 I CA -0.567 60.847 61.300 0.189 0.000 1.053 202 I CB 1.260 39.419 38.000 0.265 0.000 1.241 202 I HN 0.671 nan 8.210 nan 0.000 0.421 203 C N 8.613 127.936 119.300 0.040 0.000 2.319 203 C HA 0.758 5.212 4.460 -0.009 0.000 0.323 203 C C -0.508 174.384 174.990 -0.163 0.000 1.277 203 C CA -0.332 58.630 59.018 -0.092 0.000 1.517 203 C CB 0.356 28.041 27.740 -0.092 0.000 2.206 203 C HN 0.544 nan 8.230 nan 0.000 0.486 204 V N 3.912 123.631 119.914 -0.324 0.000 2.448 204 V HA 0.658 4.772 4.120 -0.009 0.000 0.295 204 V C -0.788 175.147 176.094 -0.264 0.000 1.025 204 V CA -0.576 61.536 62.300 -0.314 0.000 0.859 204 V CB 1.138 32.537 31.823 -0.707 0.000 0.988 204 V HN 0.715 nan 8.190 nan 0.000 0.431 205 F N 3.432 123.393 119.950 0.019 0.000 2.411 205 F HA 0.687 5.208 4.527 -0.009 0.000 0.355 205 F C 0.260 176.189 175.800 0.215 0.000 1.117 205 F CA -0.449 57.649 58.000 0.163 0.000 1.139 205 F CB 1.916 41.111 39.000 0.324 0.000 1.120 205 F HN 0.373 nan 8.300 nan 0.000 0.493 206 V N 2.950 122.990 119.914 0.210 0.000 2.487 206 V HA 0.493 4.608 4.120 -0.009 0.000 0.298 206 V C 0.356 176.366 176.094 -0.140 0.000 1.028 206 V CA -1.107 61.263 62.300 0.117 0.000 0.860 206 V CB 1.613 33.451 31.823 0.026 0.000 0.991 206 V HN 0.883 nan 8.190 nan 0.000 0.427 207 G N 3.107 111.771 108.800 -0.227 0.000 2.335 207 G HA2 0.405 4.359 3.960 -0.009 0.000 0.268 207 G HA3 0.405 4.359 3.960 -0.009 0.000 0.268 207 G C 0.691 175.460 174.900 -0.217 0.000 1.228 207 G CA 0.342 45.087 45.100 -0.592 0.000 0.968 207 G HN 1.118 nan 8.290 nan 0.000 0.459 208 A N 4.342 127.033 122.820 -0.214 0.000 2.370 208 A HA 0.352 4.667 4.320 -0.009 0.000 0.238 208 A C 1.237 178.789 177.584 -0.054 0.000 1.289 208 A CA -0.132 51.852 52.037 -0.088 0.000 0.885 208 A CB -0.305 18.663 19.000 -0.052 0.000 0.961 208 A HN 0.762 nan 8.150 nan 0.000 0.499 209 M N -2.021 117.537 119.600 -0.069 0.000 2.283 209 M HA 0.701 5.175 4.480 -0.009 0.000 0.314 209 M C 0.758 177.058 176.300 0.000 0.000 1.153 209 M CA 0.306 55.594 55.300 -0.021 0.000 1.084 209 M CB 0.165 32.758 32.600 -0.011 0.000 1.468 209 M HN 0.037 nan 8.290 nan 0.000 0.474 210 A N 2.240 125.065 122.820 0.009 0.000 1.855 210 A HA -0.003 4.311 4.320 -0.009 0.000 0.215 210 A C 1.124 178.715 177.584 0.011 0.000 1.191 210 A CA 1.842 53.883 52.037 0.006 0.000 0.613 210 A CB -0.070 18.933 19.000 0.004 0.000 0.829 210 A HN 0.933 nan 8.150 nan 0.000 0.442 211 R N -3.767 116.747 120.500 0.022 0.000 2.764 211 R HA 0.631 4.965 4.340 -0.009 0.000 0.270 211 R C -0.302 176.031 176.300 0.055 0.000 1.014 211 R CA -0.293 55.827 56.100 0.033 0.000 0.904 211 R CB 0.783 31.095 30.300 0.021 0.000 1.236 211 R HN 1.141 nan 8.270 nan 0.000 0.466 212 G N 0.888 109.732 108.800 0.073 0.000 2.353 212 G HA2 0.114 4.068 3.960 -0.009 0.000 0.308 212 G HA3 0.114 4.068 3.960 -0.009 0.000 0.308 212 G C -1.636 173.336 174.900 0.119 0.000 1.418 212 G CA -1.249 43.906 45.100 0.091 0.000 0.966 212 G HN 0.534 nan 8.290 nan 0.000 0.638 213 K N 0.092 120.551 120.400 0.099 0.000 2.380 213 K HA 0.236 4.551 4.320 -0.009 0.000 0.267 213 K C -0.127 176.533 176.600 0.099 0.000 0.990 213 K CA -0.045 56.287 56.287 0.074 0.000 0.946 213 K CB 0.599 33.116 32.500 0.028 0.000 0.937 213 K HN 0.383 nan 8.250 nan 0.000 0.491 214 D N 2.040 122.436 120.400 -0.007 0.000 2.690 214 D HA -0.039 4.595 4.640 -0.009 0.000 0.236 214 D C 0.355 176.258 176.300 -0.662 0.000 1.218 214 D CA 0.213 54.061 54.000 -0.255 0.000 0.829 214 D CB -0.081 40.651 40.800 -0.113 0.000 1.009 214 D HN 0.464 nan 8.370 nan 0.000 0.482 215 N N 0.361 118.832 118.700 -0.382 0.000 2.336 215 N HA -0.109 4.626 4.740 -0.009 0.000 0.189 215 N C 1.345 176.670 175.510 -0.309 0.000 1.113 215 N CA -0.260 52.594 53.050 -0.327 0.000 0.858 215 N CB -0.764 37.632 38.487 -0.152 0.000 0.970 215 N HN 0.187 nan 8.380 nan 0.000 0.471 216 F N -0.910 119.016 119.950 -0.040 0.000 2.494 216 F HA 0.284 4.805 4.527 -0.009 0.000 0.298 216 F C 1.463 177.198 175.800 -0.109 0.000 1.106 216 F CA 0.320 58.297 58.000 -0.039 0.000 1.452 216 F CB -0.554 38.462 39.000 0.028 0.000 1.085 216 F HN 0.173 nan 8.300 nan 0.000 0.569 217 A N -0.833 121.789 122.820 -0.331 0.000 2.551 217 A HA 0.220 4.535 4.320 -0.009 0.000 0.252 217 A C 1.285 178.617 177.584 -0.420 0.000 1.199 217 A CA 0.015 51.809 52.037 -0.406 0.000 0.972 217 A CB -0.455 18.163 19.000 -0.637 0.000 1.153 217 A HN 0.148 nan 8.150 nan 0.000 0.559 218 D N 1.129 121.312 120.400 -0.360 0.000 2.172 218 D HA -0.168 4.466 4.640 -0.009 0.000 0.196 218 D C 1.312 177.460 176.300 -0.253 0.000 0.999 218 D CA 1.459 55.294 54.000 -0.274 0.000 0.856 218 D CB 0.167 40.832 40.800 -0.225 0.000 0.934 218 D HN 0.419 nan 8.370 nan 0.000 0.453 219 E N -0.956 119.028 120.200 -0.360 0.000 2.478 219 E HA -0.033 4.312 4.350 -0.009 0.000 0.194 219 E C 1.224 177.644 176.600 -0.300 0.000 1.045 219 E CA 0.252 56.446 56.400 -0.342 0.000 0.868 219 E CB -0.025 29.438 29.700 -0.394 0.000 0.885 219 E HN 0.483 nan 8.360 nan 0.000 0.505 220 Y N 0.110 120.296 120.300 -0.190 0.000 2.479 220 Y HA 0.054 4.598 4.550 -0.009 0.000 0.283 220 Y C 1.351 177.174 175.900 -0.129 0.000 1.109 220 Y CA -0.621 57.372 58.100 -0.179 0.000 1.239 220 Y CB -0.142 38.134 38.460 -0.306 0.000 1.108 220 Y HN -0.195 nan 8.280 nan 0.000 0.548 221 V N -1.392 118.504 119.914 -0.030 0.000 2.785 221 V HA 0.271 4.386 4.120 -0.009 0.000 0.300 221 V C 0.708 176.826 176.094 0.040 0.000 1.062 221 V CA -0.665 61.647 62.300 0.018 0.000 1.029 221 V CB 1.412 33.219 31.823 -0.026 0.000 1.024 221 V HN 0.084 nan 8.190 nan 0.000 0.477 222 D N 1.214 121.664 120.400 0.084 0.000 2.289 222 D HA 0.145 4.779 4.640 -0.009 0.000 0.207 222 D C 0.581 176.926 176.300 0.074 0.000 0.966 222 D CA 1.164 55.212 54.000 0.080 0.000 0.868 222 D CB 0.662 41.526 40.800 0.107 0.000 0.943 222 D HN 0.882 nan 8.370 nan 0.000 0.514 223 E N -0.490 119.757 120.200 0.079 0.000 2.388 223 E HA 0.237 4.581 4.350 -0.009 0.000 0.281 223 E C -1.528 175.099 176.600 0.044 0.000 1.046 223 E CA -0.633 55.814 56.400 0.079 0.000 0.825 223 E CB 1.602 31.397 29.700 0.159 0.000 1.243 223 E HN -0.262 nan 8.360 nan 0.000 0.438 224 K N 1.529 121.936 120.400 0.011 0.000 2.270 224 K HA 0.611 4.926 4.320 -0.009 0.000 0.255 224 K C -0.942 175.642 176.600 -0.027 0.000 0.936 224 K CA -0.864 55.413 56.287 -0.017 0.000 0.809 224 K CB 2.164 34.635 32.500 -0.047 0.000 1.131 224 K HN 0.329 nan 8.250 nan 0.000 0.427 225 V N -1.645 118.242 119.914 -0.044 0.000 3.007 225 V HA 0.830 4.945 4.120 -0.009 0.000 0.311 225 V C -0.147 175.923 176.094 -0.041 0.000 1.120 225 V CA -0.919 61.334 62.300 -0.079 0.000 0.980 225 V CB 1.777 33.470 31.823 -0.217 0.000 1.033 225 V HN 0.796 nan 8.190 nan 0.000 0.429 226 G N 0.865 109.636 108.800 -0.049 0.000 2.410 226 G HA2 0.612 4.566 3.960 -0.009 0.000 0.330 226 G HA3 0.612 4.566 3.960 -0.009 0.000 0.330 226 G C -0.082 174.816 174.900 -0.004 0.000 1.142 226 G CA -0.792 44.298 45.100 -0.017 0.000 0.902 226 G HN 0.905 nan 8.290 nan 0.000 0.491 227 L N 0.154 121.405 121.223 0.048 0.000 2.638 227 L HA 0.328 4.663 4.340 -0.009 0.000 0.232 227 L C 0.993 177.897 176.870 0.056 0.000 1.099 227 L CA 0.246 55.110 54.840 0.040 0.000 0.883 227 L CB 0.685 42.790 42.059 0.076 0.000 1.136 227 L HN 0.499 nan 8.230 nan 0.000 0.492 228 S N -1.281 114.470 115.700 0.084 0.000 2.552 228 S HA 0.298 4.763 4.470 -0.009 0.000 0.272 228 S C -0.081 174.564 174.600 0.074 0.000 1.150 228 S CA -0.670 57.597 58.200 0.111 0.000 0.849 228 S CB 1.199 64.525 63.200 0.210 0.000 1.113 228 S HN 0.042 nan 8.310 nan 0.000 0.458 229 N N 0.913 119.573 118.700 -0.066 0.000 2.521 229 N HA 0.097 4.831 4.740 -0.009 0.000 0.188 229 N C -0.800 174.591 175.510 -0.198 0.000 1.146 229 N CA 0.740 53.659 53.050 -0.218 0.000 0.893 229 N CB -0.023 38.206 38.487 -0.429 0.000 0.975 229 N HN 0.531 nan 8.380 nan 0.000 0.451 230 Y N 0.237 120.682 120.300 0.242 0.000 2.468 230 Y HA 0.424 4.971 4.550 -0.005 0.000 0.342 230 Y C -2.115 173.837 175.900 0.087 0.000 1.021 230 Y CA -2.501 55.690 58.100 0.151 0.000 1.079 230 Y CB 1.224 39.720 38.460 0.061 0.000 1.226 230 Y HN -0.154 nan 8.280 nan 0.000 0.460 231 P HA 0.217 nan 4.420 nan 0.000 0.275 231 P C -1.020 176.267 177.300 -0.021 0.000 1.227 231 P CA -0.012 62.930 63.100 -0.263 0.000 0.781 231 P CB 0.669 32.083 31.700 -0.476 0.000 0.906 232 L N 1.236 122.470 121.223 0.018 0.000 2.342 232 L HA 0.462 4.797 4.340 -0.009 0.000 0.271 232 L C 0.740 177.622 176.870 0.021 0.000 1.008 232 L CA -0.942 53.924 54.840 0.045 0.000 0.818 232 L CB 1.920 44.032 42.059 0.088 0.000 1.296 232 L HN 0.392 nan 8.230 nan 0.000 0.427 233 S N 0.840 116.546 115.700 0.010 0.000 2.584 233 S HA 0.248 4.713 4.470 -0.009 0.000 0.270 233 S C 1.117 175.727 174.600 0.016 0.000 1.346 233 S CA 0.019 58.221 58.200 0.003 0.000 1.018 233 S CB 1.513 64.707 63.200 -0.011 0.000 0.899 233 S HN 0.734 nan 8.310 nan 0.000 0.542 234 A N 1.749 124.574 122.820 0.009 0.000 1.908 234 A HA -0.057 4.257 4.320 -0.009 0.000 0.218 234 A C 2.495 180.079 177.584 0.000 0.000 1.181 234 A CA 2.053 54.096 52.037 0.010 0.000 0.627 234 A CB -1.585 17.410 19.000 -0.008 0.000 0.818 234 A HN 1.072 nan 8.150 nan 0.000 0.445 235 S N -0.738 114.952 115.700 -0.017 0.000 2.383 235 S HA -0.107 4.357 4.470 -0.009 0.000 0.227 235 S C 1.879 176.468 174.600 -0.018 0.000 1.026 235 S CA 1.541 59.723 58.200 -0.031 0.000 0.981 235 S CB -0.475 62.695 63.200 -0.050 0.000 0.818 235 S HN 0.282 nan 8.310 nan 0.000 0.472 236 V N 2.198 122.111 119.914 -0.001 0.000 2.358 236 V HA -0.097 4.018 4.120 -0.009 0.000 0.246 236 V C 2.940 179.053 176.094 0.032 0.000 1.047 236 V CA 1.645 63.954 62.300 0.015 0.000 1.035 236 V CB -1.412 30.424 31.823 0.022 0.000 0.658 236 V HN 0.624 nan 8.190 nan 0.000 0.452 237 A N -0.817 122.033 122.820 0.049 0.000 1.883 237 A HA -0.292 4.023 4.320 -0.009 0.000 0.217 237 A C 2.397 180.032 177.584 0.085 0.000 1.186 237 A CA 2.374 54.462 52.037 0.085 0.000 0.624 237 A CB -1.229 17.830 19.000 0.097 0.000 0.822 237 A HN 0.587 nan 8.150 nan 0.000 0.444 238 C N -0.022 119.299 119.300 0.035 0.000 2.413 238 C HA -0.134 4.321 4.460 -0.009 0.000 0.276 238 C C 3.465 178.432 174.990 -0.038 0.000 1.236 238 C CA 1.660 60.683 59.018 0.008 0.000 1.735 238 C CB -1.338 26.383 27.740 -0.032 0.000 2.031 238 C HN 0.811 nan 8.230 nan 0.000 0.474 239 S N 0.417 116.058 115.700 -0.099 0.000 2.383 239 S HA -0.165 4.300 4.470 -0.009 0.000 0.227 239 S C 1.791 176.218 174.600 -0.289 0.000 1.026 239 S CA 1.198 59.216 58.200 -0.305 0.000 0.981 239 S CB -0.463 62.625 63.200 -0.187 0.000 0.818 239 S HN 0.635 nan 8.310 nan 0.000 0.472 240 K N 0.001 120.364 120.400 -0.063 0.000 2.057 240 K HA 0.005 4.320 4.320 -0.009 0.000 0.207 240 K C 1.807 178.347 176.600 -0.100 0.000 1.049 240 K CA 1.338 57.609 56.287 -0.028 0.000 0.931 240 K CB -0.340 32.167 32.500 0.012 0.000 0.714 240 K HN 0.420 nan 8.250 nan 0.000 0.440 241 F N 0.879 120.769 119.950 -0.101 0.000 2.113 241 F HA -0.273 4.247 4.527 -0.010 0.000 0.297 241 F C 2.572 178.282 175.800 -0.149 0.000 1.103 241 F CA 1.153 59.088 58.000 -0.108 0.000 1.248 241 F CB -0.229 38.720 39.000 -0.086 0.000 0.999 241 F HN 0.069 nan 8.300 nan 0.000 0.475 242 C N -0.551 118.735 119.300 -0.023 0.000 2.432 242 C HA -0.213 4.241 4.460 -0.009 0.000 0.277 242 C C 2.787 177.716 174.990 -0.101 0.000 1.249 242 C CA 1.085 60.042 59.018 -0.102 0.000 1.725 242 C CB -1.371 26.232 27.740 -0.228 0.000 2.028 242 C HN 0.465 nan 8.230 nan 0.000 0.477 243 H N 0.127 119.170 119.070 -0.045 0.000 2.389 243 H HA -0.010 4.540 4.556 -0.010 0.000 0.299 243 H C 2.494 177.752 175.328 -0.117 0.000 1.081 243 H CA 1.717 57.727 56.048 -0.063 0.000 1.345 243 H CB -1.135 28.600 29.762 -0.045 0.000 1.393 243 H HN 0.547 nan 8.280 nan 0.000 0.520 244 G N 0.368 109.113 108.800 -0.091 0.000 2.402 244 G HA2 -0.151 3.804 3.960 -0.009 0.000 0.216 244 G HA3 -0.151 3.804 3.960 -0.009 0.000 0.216 244 G C 1.976 176.713 174.900 -0.271 0.000 1.162 244 G CA 1.032 46.014 45.100 -0.197 0.000 0.777 244 G HN 0.522 nan 8.290 nan 0.000 0.539 245 A N 0.824 123.437 122.820 -0.344 0.000 1.969 245 A HA 0.039 4.354 4.320 -0.009 0.000 0.218 245 A C 2.120 179.478 177.584 -0.377 0.000 1.169 245 A CA 1.857 53.549 52.037 -0.576 0.000 0.635 245 A CB -0.317 18.301 19.000 -0.635 0.000 0.810 245 A HN 0.443 nan 8.150 nan 0.000 0.445 246 E N -0.015 120.116 120.200 -0.116 0.000 2.051 246 E HA -0.196 4.149 4.350 -0.009 0.000 0.192 246 E C 1.480 178.096 176.600 0.025 0.000 0.991 246 E CA 1.317 57.736 56.400 0.032 0.000 0.799 246 E CB -0.170 29.583 29.700 0.089 0.000 0.748 246 E HN 0.510 nan 8.360 nan 0.000 0.449 247 D N 0.187 120.574 120.400 -0.022 0.000 2.117 247 D HA -0.123 4.512 4.640 -0.009 0.000 0.197 247 D C 1.835 178.128 176.300 -0.012 0.000 0.987 247 D CA 1.349 55.340 54.000 -0.015 0.000 0.829 247 D CB -0.274 40.504 40.800 -0.036 0.000 0.961 247 D HN 0.181 nan 8.370 nan 0.000 0.460 248 A N -0.120 122.644 122.820 -0.094 0.000 1.969 248 A HA -0.130 4.184 4.320 -0.009 0.000 0.218 248 A C 1.216 178.894 177.584 0.156 0.000 1.169 248 A CA 0.747 52.745 52.037 -0.064 0.000 0.635 248 A CB -0.560 18.297 19.000 -0.240 0.000 0.810 248 A HN 0.241 nan 8.150 nan 0.000 0.445 249 W N 0.101 121.419 121.300 0.030 0.000 3.239 249 W HA 0.286 4.941 4.660 -0.008 0.000 0.368 249 W C -0.052 176.482 176.519 0.025 0.000 1.154 249 W CA -0.834 56.529 57.345 0.030 0.000 1.860 249 W CB -0.840 28.643 29.460 0.038 0.000 1.094 249 W HN 0.429 nan 8.180 nan 0.000 0.643 250 N N 0.851 119.678 118.700 0.211 0.000 2.727 250 N HA -0.225 4.509 4.740 -0.009 0.000 0.249 250 N C -0.496 175.089 175.510 0.125 0.000 1.048 250 N CA 0.985 54.112 53.050 0.129 0.000 0.714 250 N CB -1.944 36.604 38.487 0.103 0.000 0.959 250 N HN 0.220 nan 8.380 nan 0.000 0.544 251 I N 0.637 121.294 120.570 0.144 0.000 2.315 251 I HA 0.282 4.446 4.170 -0.009 0.000 0.291 251 I C 0.481 176.648 176.117 0.083 0.000 1.006 251 I CA -0.575 60.798 61.300 0.122 0.000 1.265 251 I CB 1.135 39.231 38.000 0.161 0.000 1.387 251 I HN -0.012 nan 8.210 nan 0.000 0.475 252 L N 0.000 121.260 121.223 0.061 0.000 2.949 252 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 252 L CA 0.000 54.864 54.840 0.040 0.000 0.813 252 L CB 0.000 42.076 42.059 0.028 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502