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 2o0i_1_1 DATA FIRST_RESID 57 DATA SEQUENCE STIPGSAATL NTSITKNIQN GNAYIDLYDV KLGKIDPLQL IVLEQGFTAK DATA SEQUENCE YVFRQGTKYY GDVSQLQSTG RASLTYNIFG EDGLPHVKTD GQIDIVSVAL DATA SEQUENCE TIYDSTTLRD KIEEVRTNAN DPKWTEESAT EVLTGLDTIK TDIDNNPKTQ DATA SEQUENCE TDIDSKIVEV NELEKLLVLK LAAALEHHHH 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 57 S HA 0.000 nan 4.470 nan 0.000 0.327 57 S C 0.000 174.588 174.600 -0.019 0.000 1.055 57 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 57 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 58 T N 1.586 116.127 114.554 -0.022 0.000 3.071 58 T HA 0.599 4.949 4.350 -0.000 0.000 0.311 58 T C -1.113 173.569 174.700 -0.030 0.000 1.042 58 T CA -0.536 61.544 62.100 -0.033 0.000 1.028 58 T CB 0.433 69.275 68.868 -0.042 0.000 1.068 58 T HN 0.508 nan 8.240 nan 0.000 0.451 59 I N 6.033 126.583 120.570 -0.033 0.000 2.668 59 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 59 I C -1.780 174.320 176.117 -0.029 0.000 1.168 59 I CA -1.692 59.592 61.300 -0.027 0.000 1.424 59 I CB 0.509 38.494 38.000 -0.025 0.000 1.377 59 I HN 0.485 nan 8.210 nan 0.000 0.560 60 P HA -0.062 nan 4.420 nan 0.000 0.251 60 P C 0.724 178.016 177.300 -0.014 0.000 1.154 60 P CA 0.900 63.991 63.100 -0.016 0.000 0.805 60 P CB 0.009 31.703 31.700 -0.010 0.000 0.759 61 G N 1.889 110.679 108.800 -0.018 0.000 2.132 61 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.234 61 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.234 61 G C 0.383 175.268 174.900 -0.026 0.000 0.989 61 G CA 0.056 45.153 45.100 -0.005 0.000 0.676 61 G HN 0.719 nan 8.290 nan 0.000 0.522 62 S N -0.624 115.029 115.700 -0.079 0.000 2.632 62 S HA 0.735 5.205 4.470 -0.000 0.000 0.271 62 S C 1.269 175.704 174.600 -0.276 0.000 1.260 62 S CA 0.725 58.833 58.200 -0.153 0.000 1.010 62 S CB 1.414 64.545 63.200 -0.116 0.000 0.965 62 S HN 1.575 nan 8.310 nan 0.000 0.534 63 A N 2.143 124.688 122.820 -0.458 0.000 2.423 63 A HA 0.689 5.009 4.320 -0.000 0.000 0.246 63 A C 0.403 177.793 177.584 -0.322 0.000 1.278 63 A CA 0.179 51.875 52.037 -0.568 0.000 0.903 63 A CB -0.337 17.883 19.000 -1.300 0.000 0.997 63 A HN 1.139 nan 8.150 nan 0.000 0.510 64 A N -0.722 121.957 122.820 -0.234 0.000 2.427 64 A HA 0.657 4.977 4.320 -0.000 0.000 0.298 64 A C -0.457 177.038 177.584 -0.148 0.000 1.036 64 A CA -0.158 51.773 52.037 -0.177 0.000 0.701 64 A CB 1.058 19.949 19.000 -0.182 0.000 1.250 64 A HN 0.258 nan 8.150 nan 0.000 0.412 65 T N 2.190 116.664 114.554 -0.134 0.000 2.824 65 T HA 0.505 4.855 4.350 -0.000 0.000 0.282 65 T C -0.706 173.921 174.700 -0.122 0.000 0.993 65 T CA -0.444 61.593 62.100 -0.106 0.000 0.967 65 T CB 0.497 69.319 68.868 -0.076 0.000 0.960 65 T HN 0.961 nan 8.240 nan 0.000 0.441 66 L N 5.364 126.524 121.223 -0.106 0.000 2.462 66 L HA 0.380 4.720 4.340 -0.000 0.000 0.272 66 L C 0.431 177.262 176.870 -0.064 0.000 1.166 66 L CA 0.047 54.825 54.840 -0.103 0.000 0.880 66 L CB 0.202 42.228 42.059 -0.055 0.000 1.142 66 L HN 0.654 nan 8.230 nan 0.000 0.473 67 N N 2.486 121.146 118.700 -0.066 0.000 2.421 67 N HA -0.019 4.721 4.740 -0.000 0.000 0.260 67 N C 1.047 176.553 175.510 -0.007 0.000 1.173 67 N CA 0.667 53.697 53.050 -0.035 0.000 0.960 67 N CB 0.551 39.016 38.487 -0.036 0.000 1.273 67 N HN 0.793 nan 8.380 nan 0.000 0.497 68 T N -0.643 113.910 114.554 -0.001 0.000 3.007 68 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 68 T C 1.764 176.474 174.700 0.016 0.000 1.107 68 T CA 1.150 63.258 62.100 0.014 0.000 1.118 68 T CB -0.365 68.510 68.868 0.012 0.000 0.889 68 T HN 0.395 nan 8.240 nan 0.000 0.506 69 S N 1.747 117.452 115.700 0.008 0.000 2.442 69 S HA 0.076 4.546 4.470 -0.000 0.000 0.236 69 S C 1.194 175.803 174.600 0.016 0.000 1.007 69 S CA 0.224 58.430 58.200 0.009 0.000 0.965 69 S CB -0.947 62.256 63.200 0.005 0.000 0.773 69 S HN 0.659 nan 8.310 nan 0.000 0.504 70 I N 3.843 124.426 120.570 0.022 0.000 2.293 70 I HA 0.062 4.232 4.170 -0.000 0.000 0.280 70 I C 1.816 177.958 176.117 0.042 0.000 1.075 70 I CA 0.005 61.324 61.300 0.031 0.000 1.702 70 I CB -0.629 37.392 38.000 0.034 0.000 1.477 70 I HN 0.371 nan 8.210 nan 0.000 0.733 71 T N -0.381 114.191 114.554 0.030 0.000 2.836 71 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 71 T C 1.807 176.523 174.700 0.026 0.000 1.080 71 T CA 1.422 63.536 62.100 0.025 0.000 1.128 71 T CB -0.121 68.752 68.868 0.007 0.000 0.839 71 T HN 0.326 nan 8.240 nan 0.000 0.507 72 K N 1.681 122.105 120.400 0.040 0.000 2.217 72 K HA 0.112 4.432 4.320 -0.000 0.000 0.202 72 K C 1.679 178.340 176.600 0.103 0.000 1.051 72 K CA 1.356 57.674 56.287 0.052 0.000 0.952 72 K CB -0.298 32.238 32.500 0.060 0.000 0.736 72 K HN 0.698 nan 8.250 nan 0.000 0.453 73 N N -1.097 117.680 118.700 0.128 0.000 2.257 73 N HA 0.151 4.891 4.740 -0.000 0.000 0.200 73 N C -0.833 174.830 175.510 0.256 0.000 1.163 73 N CA -0.232 52.940 53.050 0.203 0.000 0.891 73 N CB 1.051 39.625 38.487 0.144 0.000 1.067 73 N HN -0.035 nan 8.380 nan 0.000 0.497 74 I N 1.481 122.161 120.570 0.183 0.000 2.433 74 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 74 I C -0.575 175.642 176.117 0.167 0.000 1.001 74 I CA -0.319 61.088 61.300 0.179 0.000 1.119 74 I CB 1.427 39.486 38.000 0.099 0.000 1.289 74 I HN 0.064 nan 8.210 nan 0.000 0.438 75 Q N 5.455 125.390 119.800 0.225 0.000 2.313 75 Q HA 0.294 4.634 4.340 -0.000 0.000 0.260 75 Q C -0.743 175.361 176.000 0.174 0.000 0.972 75 Q CA -0.409 55.496 55.803 0.170 0.000 0.886 75 Q CB 1.263 30.075 28.738 0.123 0.000 1.373 75 Q HN 0.614 nan 8.270 nan 0.000 0.416 76 N N 2.310 121.069 118.700 0.099 0.000 2.714 76 N HA -0.248 4.492 4.740 -0.000 0.000 0.250 76 N C 0.542 176.092 175.510 0.067 0.000 1.117 76 N CA 1.990 55.085 53.050 0.076 0.000 0.719 76 N CB -1.405 37.132 38.487 0.083 0.000 1.081 76 N HN 1.130 nan 8.380 nan 0.000 0.557 77 G N -2.303 106.536 108.800 0.066 0.000 2.176 77 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.253 77 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.253 77 G C -0.058 174.870 174.900 0.047 0.000 0.979 77 G CA 0.351 45.479 45.100 0.047 0.000 0.641 77 G HN 0.523 nan 8.290 nan 0.000 0.530 78 N N 0.660 119.399 118.700 0.064 0.000 2.466 78 N HA 0.742 5.482 4.740 -0.000 0.000 0.294 78 N C 0.228 175.734 175.510 -0.007 0.000 1.129 78 N CA 0.398 53.443 53.050 -0.009 0.000 0.931 78 N CB 1.676 40.108 38.487 -0.091 0.000 1.193 78 N HN 0.696 nan 8.380 nan 0.000 0.500 79 A N 1.046 123.807 122.820 -0.099 0.000 2.295 79 A HA 0.728 5.048 4.320 -0.000 0.000 0.318 79 A C -1.353 176.097 177.584 -0.223 0.000 1.134 79 A CA -0.284 51.744 52.037 -0.015 0.000 0.827 79 A CB 0.292 19.326 19.000 0.057 0.000 1.136 79 A HN 0.625 nan 8.150 nan 0.000 0.493 80 Y N -0.085 120.292 120.300 0.127 0.000 2.470 80 Y HA 0.622 5.172 4.550 -0.000 0.000 0.341 80 Y C -0.317 175.659 175.900 0.127 0.000 1.021 80 Y CA -0.438 57.765 58.100 0.173 0.000 1.025 80 Y CB 2.123 40.722 38.460 0.233 0.000 1.266 80 Y HN 0.519 nan 8.280 nan 0.000 0.448 81 I N 2.467 123.149 120.570 0.186 0.000 2.619 81 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 81 I C -1.417 174.449 176.117 -0.418 0.000 1.100 81 I CA -0.807 60.464 61.300 -0.048 0.000 1.043 81 I CB 2.247 40.214 38.000 -0.055 0.000 1.239 81 I HN 0.508 nan 8.210 nan 0.000 0.420 82 D N 5.913 126.010 120.400 -0.505 0.000 2.392 82 D HA 0.339 4.979 4.640 -0.000 0.000 0.228 82 D C 0.915 177.034 176.300 -0.303 0.000 1.074 82 D CA -0.337 53.217 54.000 -0.743 0.000 0.838 82 D CB 1.454 41.902 40.800 -0.588 0.000 1.067 82 D HN 0.442 nan 8.370 nan 0.000 0.511 83 L N 3.410 124.480 121.223 -0.256 0.000 2.197 83 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 83 L C 1.884 178.713 176.870 -0.069 0.000 1.095 83 L CA 1.134 55.887 54.840 -0.145 0.000 0.764 83 L CB -0.545 41.444 42.059 -0.116 0.000 0.897 83 L HN 0.571 nan 8.230 nan 0.000 0.436 84 Y N 1.300 121.516 120.300 -0.140 0.000 2.145 84 Y HA -0.299 4.251 4.550 -0.000 0.000 0.286 84 Y C 2.235 178.090 175.900 -0.074 0.000 1.145 84 Y CA 1.982 60.032 58.100 -0.084 0.000 1.148 84 Y CB -0.076 38.350 38.460 -0.056 0.000 0.981 84 Y HN 0.219 nan 8.280 nan 0.000 0.507 85 D N -0.647 119.744 120.400 -0.015 0.000 2.219 85 D HA -0.141 4.499 4.640 -0.000 0.000 0.205 85 D C 2.322 178.551 176.300 -0.117 0.000 0.970 85 D CA 1.316 55.275 54.000 -0.068 0.000 0.851 85 D CB -0.317 40.487 40.800 0.006 0.000 0.943 85 D HN 0.331 nan 8.370 nan 0.000 0.488 86 V N 0.923 120.764 119.914 -0.122 0.000 2.379 86 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 86 V C 2.231 178.249 176.094 -0.127 0.000 1.044 86 V CA 1.440 63.669 62.300 -0.119 0.000 1.036 86 V CB -0.304 31.434 31.823 -0.142 0.000 0.664 86 V HN 0.156 nan 8.190 nan 0.000 0.453 87 K N 0.131 120.436 120.400 -0.159 0.000 2.057 87 K HA 0.020 4.340 4.320 -0.000 0.000 0.206 87 K C 1.741 178.225 176.600 -0.193 0.000 1.050 87 K CA 1.090 57.281 56.287 -0.161 0.000 0.935 87 K CB -0.200 32.203 32.500 -0.161 0.000 0.715 87 K HN 0.341 nan 8.250 nan 0.000 0.439 88 L N 0.772 121.821 121.223 -0.289 0.000 2.645 88 L HA 0.096 4.436 4.340 -0.000 0.000 0.235 88 L C 0.795 177.577 176.870 -0.147 0.000 1.150 88 L CA 0.060 54.744 54.840 -0.261 0.000 0.911 88 L CB -0.592 41.232 42.059 -0.391 0.000 1.077 88 L HN 0.414 nan 8.230 nan 0.000 0.438 89 G N 0.862 109.593 108.800 -0.114 0.000 2.296 89 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.282 89 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.282 89 G C 0.931 175.804 174.900 -0.044 0.000 1.014 89 G CA 0.637 45.699 45.100 -0.064 0.000 0.812 89 G HN 0.488 nan 8.290 nan 0.000 0.508 90 K N -0.916 119.453 120.400 -0.052 0.000 2.487 90 K HA 0.213 4.533 4.320 -0.000 0.000 0.192 90 K C 0.789 177.385 176.600 -0.007 0.000 1.027 90 K CA 0.245 56.518 56.287 -0.023 0.000 1.054 90 K CB 0.449 32.940 32.500 -0.015 0.000 0.824 90 K HN 0.377 nan 8.250 nan 0.000 0.510 91 I N 1.229 121.790 120.570 -0.014 0.000 2.441 91 I HA 0.168 4.338 4.170 -0.000 0.000 0.295 91 I C -0.742 175.379 176.117 0.006 0.000 0.994 91 I CA -0.869 60.429 61.300 -0.003 0.000 1.144 91 I CB 1.558 39.549 38.000 -0.015 0.000 1.314 91 I HN -0.100 nan 8.210 nan 0.000 0.445 92 D N 8.074 128.480 120.400 0.009 0.000 2.358 92 D HA 0.389 5.029 4.640 -0.000 0.000 0.253 92 D C -2.059 174.225 176.300 -0.027 0.000 1.288 92 D CA -1.846 52.160 54.000 0.011 0.000 0.950 92 D CB 2.182 43.006 40.800 0.041 0.000 1.197 92 D HN 0.056 nan 8.370 nan 0.000 0.550 93 P HA -0.096 nan 4.420 nan 0.000 0.218 93 P C 1.412 178.718 177.300 0.010 0.000 1.146 93 P CA 0.868 63.834 63.100 -0.224 0.000 0.820 93 P CB 0.265 31.380 31.700 -0.976 0.000 0.778 94 L N -1.164 120.096 121.223 0.061 0.000 2.610 94 L HA -0.048 4.292 4.340 -0.000 0.000 0.232 94 L C 1.919 178.826 176.870 0.062 0.000 1.149 94 L CA 0.862 55.804 54.840 0.170 0.000 0.872 94 L CB -0.626 41.571 42.059 0.230 0.000 0.992 94 L HN 0.074 nan 8.230 nan 0.000 0.447 95 Q N -0.648 119.174 119.800 0.037 0.000 2.319 95 Q HA 0.115 4.455 4.340 -0.000 0.000 0.209 95 Q C 1.886 177.881 176.000 -0.008 0.000 0.884 95 Q CA 0.117 55.928 55.803 0.014 0.000 0.938 95 Q CB 0.482 29.234 28.738 0.023 0.000 1.098 95 Q HN 0.546 nan 8.270 nan 0.000 0.517 96 L N 1.003 122.220 121.223 -0.011 0.000 2.478 96 L HA 0.153 4.493 4.340 -0.000 0.000 0.223 96 L C 1.025 177.820 176.870 -0.125 0.000 1.140 96 L CA 0.416 55.242 54.840 -0.023 0.000 0.842 96 L CB -0.098 41.995 42.059 0.057 0.000 0.953 96 L HN 0.237 nan 8.230 nan 0.000 0.452 97 I N -4.111 116.333 120.570 -0.209 0.000 3.108 97 I HA 0.589 4.759 4.170 -0.000 0.000 0.312 97 I C -0.818 175.205 176.117 -0.157 0.000 1.095 97 I CA -0.995 60.142 61.300 -0.272 0.000 1.000 97 I CB 2.409 40.080 38.000 -0.548 0.000 1.229 97 I HN -0.446 nan 8.210 nan 0.000 0.454 98 V N 4.191 124.024 119.914 -0.135 0.000 2.444 98 V HA 0.444 4.564 4.120 -0.000 0.000 0.294 98 V C -0.112 175.934 176.094 -0.080 0.000 1.022 98 V CA -0.441 61.811 62.300 -0.080 0.000 0.850 98 V CB 1.406 33.194 31.823 -0.059 0.000 0.992 98 V HN 0.506 nan 8.190 nan 0.000 0.426 99 L N 4.986 126.183 121.223 -0.043 0.000 2.289 99 L HA 0.516 4.856 4.340 -0.000 0.000 0.285 99 L C 0.662 177.543 176.870 0.018 0.000 1.049 99 L CA -0.452 54.377 54.840 -0.017 0.000 0.804 99 L CB 1.500 43.580 42.059 0.035 0.000 1.195 99 L HN 0.795 nan 8.230 nan 0.000 0.428 100 E N 3.675 123.885 120.200 0.018 0.000 2.366 100 E HA 0.119 4.469 4.350 -0.000 0.000 0.266 100 E C -0.341 176.360 176.600 0.168 0.000 1.051 100 E CA -0.784 55.654 56.400 0.063 0.000 0.884 100 E CB 1.036 30.753 29.700 0.028 0.000 1.006 100 E HN 0.515 nan 8.360 nan 0.000 0.417 101 Q N 1.316 121.183 119.800 0.113 0.000 2.431 101 Q HA -0.086 4.254 4.340 -0.000 0.000 0.349 101 Q C 0.659 176.705 176.000 0.076 0.000 1.119 101 Q CA 1.595 57.448 55.803 0.084 0.000 1.065 101 Q CB -0.053 28.711 28.738 0.043 0.000 1.149 101 Q HN 1.011 nan 8.270 nan 0.000 0.403 102 G N 2.889 111.666 108.800 -0.039 0.000 2.157 102 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 102 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 102 G C -0.503 174.063 174.900 -0.556 0.000 0.979 102 G CA 0.116 45.047 45.100 -0.282 0.000 0.650 102 G HN 0.518 nan 8.290 nan 0.000 0.529 103 F N 0.540 120.494 119.950 0.006 0.000 2.578 103 F HA 0.676 5.203 4.527 -0.000 0.000 0.311 103 F C 0.526 176.356 175.800 0.049 0.000 1.094 103 F CA -0.124 57.888 58.000 0.021 0.000 0.923 103 F CB 2.247 41.218 39.000 -0.049 0.000 1.230 103 F HN 0.241 nan 8.300 nan 0.000 0.450 104 T N -0.300 114.429 114.554 0.292 0.000 2.950 104 T HA 0.955 5.305 4.350 -0.000 0.000 0.288 104 T C -0.804 174.086 174.700 0.317 0.000 1.035 104 T CA -0.868 61.378 62.100 0.244 0.000 1.028 104 T CB 2.015 70.997 68.868 0.189 0.000 1.109 104 T HN 0.960 nan 8.240 nan 0.000 0.514 105 A N 1.022 124.014 122.820 0.286 0.000 2.486 105 A HA 0.770 5.090 4.320 -0.000 0.000 0.300 105 A C -0.902 176.881 177.584 0.332 0.000 1.048 105 A CA -0.990 51.235 52.037 0.313 0.000 0.696 105 A CB 1.689 20.824 19.000 0.225 0.000 1.278 105 A HN 0.975 nan 8.150 nan 0.000 0.405 106 K N 1.851 122.462 120.400 0.352 0.000 2.463 106 K HA 0.571 4.891 4.320 -0.000 0.000 0.255 106 K C -1.281 175.375 176.600 0.094 0.000 0.942 106 K CA -0.571 55.831 56.287 0.192 0.000 0.814 106 K CB 1.032 33.637 32.500 0.174 0.000 1.122 106 K HN 0.770 nan 8.250 nan 0.000 0.425 107 Y N 0.831 121.115 120.300 -0.028 0.000 2.316 107 Y HA 0.667 5.217 4.550 -0.000 0.000 0.324 107 Y C -0.760 174.959 175.900 -0.302 0.000 1.267 107 Y CA -0.979 56.899 58.100 -0.370 0.000 1.311 107 Y CB 1.047 39.111 38.460 -0.660 0.000 1.267 107 Y HN 0.049 nan 8.280 nan 0.000 0.516 108 V N 3.438 123.196 119.914 -0.261 0.000 2.711 108 V HA 0.295 4.415 4.120 -0.000 0.000 0.304 108 V C -1.009 175.004 176.094 -0.134 0.000 1.097 108 V CA -1.069 61.155 62.300 -0.126 0.000 0.906 108 V CB 1.305 33.110 31.823 -0.029 0.000 1.015 108 V HN 0.726 nan 8.190 nan 0.000 0.427 109 F N 3.085 123.163 119.950 0.212 0.000 2.377 109 F HA 0.826 5.353 4.527 -0.000 0.000 0.328 109 F C 0.425 176.335 175.800 0.184 0.000 1.094 109 F CA -0.540 57.574 58.000 0.190 0.000 1.093 109 F CB 1.345 40.482 39.000 0.230 0.000 1.214 109 F HN 0.377 nan 8.300 nan 0.000 0.518 110 R N 2.448 123.120 120.500 0.286 0.000 2.507 110 R HA 0.318 4.658 4.340 -0.000 0.000 0.298 110 R C -1.699 174.643 176.300 0.069 0.000 1.087 110 R CA -0.543 55.583 56.100 0.043 0.000 0.917 110 R CB 1.115 31.364 30.300 -0.084 0.000 1.173 110 R HN 0.775 nan 8.270 nan 0.000 0.472 111 Q N 3.164 123.017 119.800 0.088 0.000 2.331 111 Q HA 0.545 4.885 4.340 -0.000 0.000 0.272 111 Q C 0.149 176.179 176.000 0.049 0.000 1.062 111 Q CA -0.071 55.790 55.803 0.095 0.000 0.806 111 Q CB 1.713 30.546 28.738 0.158 0.000 1.312 111 Q HN 0.762 nan 8.270 nan 0.000 0.431 112 G N 1.866 110.675 108.800 0.014 0.000 2.629 112 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.313 112 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.313 112 G C 0.492 175.362 174.900 -0.050 0.000 1.217 112 G CA 0.836 45.935 45.100 -0.002 0.000 0.994 112 G HN 1.045 nan 8.290 nan 0.000 0.549 113 T N -1.585 112.937 114.554 -0.054 0.000 3.174 113 T HA 0.616 4.966 4.350 -0.000 0.000 0.269 113 T C 0.408 175.014 174.700 -0.157 0.000 1.017 113 T CA 0.847 62.889 62.100 -0.096 0.000 0.899 113 T CB 0.224 69.061 68.868 -0.052 0.000 1.077 113 T HN 0.689 nan 8.240 nan 0.000 0.552 114 K N 0.431 120.708 120.400 -0.204 0.000 2.477 114 K HA 0.540 4.860 4.320 -0.000 0.000 0.255 114 K C -1.685 174.633 176.600 -0.469 0.000 0.952 114 K CA -0.907 55.183 56.287 -0.328 0.000 0.826 114 K CB 1.998 34.276 32.500 -0.369 0.000 1.331 114 K HN 0.102 nan 8.250 nan 0.000 0.437 115 Y N 0.683 120.779 120.300 -0.340 0.000 2.323 115 Y HA 0.317 4.867 4.550 0.000 0.000 0.331 115 Y C -0.589 175.086 175.900 -0.375 0.000 1.092 115 Y CA -0.327 57.641 58.100 -0.219 0.000 1.150 115 Y CB 0.896 39.296 38.460 -0.100 0.000 1.200 115 Y HN 0.370 nan 8.280 nan 0.000 0.472 116 Y N 0.195 120.677 120.300 0.303 0.000 2.331 116 Y HA 0.400 4.950 4.550 -0.000 0.000 0.334 116 Y C 0.912 177.007 175.900 0.325 0.000 0.960 116 Y CA -0.898 57.360 58.100 0.263 0.000 1.130 116 Y CB 2.013 40.592 38.460 0.199 0.000 1.164 116 Y HN 0.843 nan 8.280 nan 0.000 0.458 117 G N 0.806 109.780 108.800 0.290 0.000 2.683 117 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.213 117 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.213 117 G C -0.327 174.642 174.900 0.114 0.000 1.142 117 G CA 0.377 45.533 45.100 0.092 0.000 0.793 117 G HN 0.504 nan 8.290 nan 0.000 0.534 118 D N -0.522 120.068 120.400 0.317 0.000 2.593 118 D HA 0.227 4.867 4.640 -0.000 0.000 0.251 118 D C 1.170 177.680 176.300 0.350 0.000 1.140 118 D CA -0.712 53.498 54.000 0.351 0.000 0.855 118 D CB 2.002 42.916 40.800 0.189 0.000 1.267 118 D HN -0.155 nan 8.370 nan 0.000 0.532 119 V N 3.986 124.165 119.914 0.440 0.000 2.370 119 V HA -0.277 3.843 4.120 -0.000 0.000 0.252 119 V C 1.964 177.974 176.094 -0.140 0.000 1.068 119 V CA 3.394 65.696 62.300 0.004 0.000 1.061 119 V CB -0.547 31.312 31.823 0.061 0.000 0.656 119 V HN 0.728 nan 8.190 nan 0.000 0.455 120 S N -0.641 115.044 115.700 -0.025 0.000 2.419 120 S HA -0.320 4.150 4.470 -0.000 0.000 0.235 120 S C 1.771 176.305 174.600 -0.110 0.000 1.019 120 S CA 1.826 59.987 58.200 -0.064 0.000 0.982 120 S CB -0.644 62.549 63.200 -0.011 0.000 0.789 120 S HN 0.827 nan 8.310 nan 0.000 0.490 121 Q N 0.594 120.333 119.800 -0.101 0.000 2.369 121 Q HA 0.198 4.538 4.340 -0.000 0.000 0.206 121 Q C 0.125 175.844 176.000 -0.470 0.000 0.963 121 Q CA 0.258 55.971 55.803 -0.150 0.000 0.894 121 Q CB -0.414 28.378 28.738 0.091 0.000 0.965 121 Q HN 0.578 nan 8.270 nan 0.000 0.475 122 L N 2.035 122.928 121.223 -0.549 0.000 2.534 122 L HA -0.061 4.279 4.340 -0.000 0.000 0.271 122 L C 1.118 177.757 176.870 -0.385 0.000 1.178 122 L CA 0.008 54.471 54.840 -0.628 0.000 0.907 122 L CB 0.383 42.090 42.059 -0.586 0.000 1.164 122 L HN 0.172 nan 8.230 nan 0.000 0.482 123 Q N 0.949 120.547 119.800 -0.337 0.000 2.369 123 Q HA 0.212 4.552 4.340 -0.000 0.000 0.254 123 Q C 0.066 175.986 176.000 -0.134 0.000 0.858 123 Q CA 0.223 55.913 55.803 -0.188 0.000 0.961 123 Q CB 1.112 29.770 28.738 -0.133 0.000 1.119 123 Q HN 0.606 nan 8.270 nan 0.000 0.538 124 S N 1.513 117.131 115.700 -0.137 0.000 2.549 124 S HA 0.430 4.900 4.470 -0.000 0.000 0.297 124 S C -0.035 174.524 174.600 -0.067 0.000 1.115 124 S CA -0.575 57.579 58.200 -0.076 0.000 1.059 124 S CB 1.775 64.949 63.200 -0.043 0.000 1.046 124 S HN 0.271 nan 8.310 nan 0.000 0.506 125 T N -0.002 114.535 114.554 -0.029 0.000 2.856 125 T HA 0.757 5.107 4.350 -0.000 0.000 0.292 125 T C 0.436 175.145 174.700 0.015 0.000 0.980 125 T CA -0.217 61.884 62.100 0.001 0.000 1.091 125 T CB 0.955 69.846 68.868 0.038 0.000 0.936 125 T HN 0.955 nan 8.240 nan 0.000 0.503 126 G N 1.506 110.322 108.800 0.027 0.000 2.323 126 G HA2 0.368 4.328 3.960 -0.000 0.000 0.291 126 G HA3 0.368 4.328 3.960 -0.000 0.000 0.291 126 G C -1.592 173.326 174.900 0.030 0.000 1.278 126 G CA -1.233 43.883 45.100 0.028 0.000 0.860 126 G HN 0.838 nan 8.290 nan 0.000 0.504 127 R N 0.051 120.565 120.500 0.022 0.000 2.312 127 R HA 0.754 5.094 4.340 -0.000 0.000 0.311 127 R C -0.009 176.303 176.300 0.020 0.000 1.004 127 R CA 0.416 56.526 56.100 0.016 0.000 0.902 127 R CB 1.105 31.411 30.300 0.011 0.000 1.073 127 R HN 1.259 nan 8.270 nan 0.000 0.457 128 A N 1.961 124.797 122.820 0.027 0.000 2.534 128 A HA 0.617 4.937 4.320 -0.000 0.000 0.300 128 A C -1.443 176.177 177.584 0.060 0.000 1.223 128 A CA -0.623 51.447 52.037 0.055 0.000 0.666 128 A CB 1.595 20.651 19.000 0.093 0.000 1.316 128 A HN 0.727 nan 8.150 nan 0.000 0.468 129 S N -0.594 115.162 115.700 0.092 0.000 2.547 129 S HA 0.635 5.105 4.470 -0.000 0.000 0.281 129 S C -1.322 173.318 174.600 0.065 0.000 1.118 129 S CA -0.495 57.743 58.200 0.062 0.000 0.947 129 S CB 1.342 64.561 63.200 0.032 0.000 1.053 129 S HN 1.659 nan 8.310 nan 0.000 0.482 130 L N 2.823 124.040 121.223 -0.009 0.000 2.272 130 L HA 0.715 5.055 4.340 -0.000 0.000 0.289 130 L C -0.608 176.129 176.870 -0.222 0.000 1.032 130 L CA 0.512 55.227 54.840 -0.209 0.000 0.810 130 L CB 1.087 43.037 42.059 -0.181 0.000 1.205 130 L HN 0.930 nan 8.230 nan 0.000 0.422 131 T N 4.697 119.055 114.554 -0.327 0.000 2.841 131 T HA 0.502 4.852 4.350 -0.000 0.000 0.283 131 T C -1.271 173.230 174.700 -0.332 0.000 1.000 131 T CA -0.106 61.875 62.100 -0.198 0.000 0.977 131 T CB 0.878 69.706 68.868 -0.066 0.000 0.979 131 T HN 0.282 nan 8.240 nan 0.000 0.446 132 Y N 2.232 122.516 120.300 -0.028 0.000 2.345 132 Y HA 0.398 4.948 4.550 -0.000 0.000 0.331 132 Y C 0.363 176.223 175.900 -0.068 0.000 0.959 132 Y CA -1.184 56.907 58.100 -0.015 0.000 1.204 132 Y CB 0.896 39.351 38.460 -0.008 0.000 1.135 132 Y HN 0.460 nan 8.280 nan 0.000 0.477 133 N N 4.050 122.762 118.700 0.021 0.000 2.422 133 N HA 0.266 5.006 4.740 -0.000 0.000 0.264 133 N C -0.672 174.627 175.510 -0.352 0.000 1.063 133 N CA -0.267 52.655 53.050 -0.214 0.000 0.959 133 N CB 1.041 39.373 38.487 -0.259 0.000 1.087 133 N HN 0.437 nan 8.380 nan 0.000 0.483 134 I N 3.035 123.373 120.570 -0.388 0.000 2.365 134 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 134 I C 0.038 175.907 176.117 -0.413 0.000 1.004 134 I CA -0.404 60.741 61.300 -0.259 0.000 1.311 134 I CB -0.215 37.688 38.000 -0.162 0.000 1.401 134 I HN 0.258 nan 8.210 nan 0.000 0.491 135 F N 2.560 122.626 119.950 0.193 0.000 2.577 135 F HA 0.690 5.217 4.527 -0.000 0.000 0.318 135 F C 0.901 176.878 175.800 0.294 0.000 1.065 135 F CA -0.682 57.442 58.000 0.207 0.000 0.929 135 F CB 1.849 40.916 39.000 0.112 0.000 1.237 135 F HN 0.492 nan 8.300 nan 0.000 0.468 136 G N 0.225 109.284 108.800 0.431 0.000 2.557 136 G HA2 0.274 4.234 3.960 -0.000 0.000 0.292 136 G HA3 0.274 4.234 3.960 -0.000 0.000 0.292 136 G C 0.298 175.228 174.900 0.050 0.000 1.237 136 G CA -0.498 44.707 45.100 0.175 0.000 0.978 136 G HN 0.785 nan 8.290 nan 0.000 0.498 137 E N -0.205 119.936 120.200 -0.098 0.000 2.401 137 E HA -0.133 4.217 4.350 -0.000 0.000 0.199 137 E C 1.157 177.745 176.600 -0.021 0.000 1.023 137 E CA 1.091 57.450 56.400 -0.068 0.000 0.859 137 E CB 0.167 29.802 29.700 -0.107 0.000 0.780 137 E HN 0.617 nan 8.360 nan 0.000 0.523 138 D N -0.827 119.578 120.400 0.009 0.000 2.328 138 D HA 0.027 4.667 4.640 -0.000 0.000 0.226 138 D C 1.342 177.657 176.300 0.025 0.000 1.066 138 D CA 0.649 54.658 54.000 0.015 0.000 0.861 138 D CB 0.134 40.949 40.800 0.025 0.000 0.912 138 D HN 0.163 nan 8.370 nan 0.000 0.521 139 G N 0.041 108.864 108.800 0.039 0.000 2.245 139 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.264 139 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.264 139 G C 0.134 175.088 174.900 0.090 0.000 0.985 139 G CA 0.465 45.559 45.100 -0.011 0.000 0.625 139 G HN 0.428 nan 8.290 nan 0.000 0.536 140 L N 1.515 122.850 121.223 0.187 0.000 2.375 140 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 140 L C -1.770 175.333 176.870 0.388 0.000 1.107 140 L CA -2.256 52.740 54.840 0.261 0.000 0.806 140 L CB 0.936 43.077 42.059 0.138 0.000 1.146 140 L HN -0.133 nan 8.230 nan 0.000 0.447 141 P HA -0.093 nan 4.420 nan 0.000 0.266 141 P C -0.759 176.607 177.300 0.110 0.000 1.193 141 P CA 0.187 63.329 63.100 0.069 0.000 0.770 141 P CB 0.226 31.909 31.700 -0.029 0.000 0.836 142 H N 2.706 121.781 119.070 0.007 0.000 2.646 142 H HA 0.213 4.769 4.556 -0.000 0.000 0.325 142 H C -0.958 174.367 175.328 -0.005 0.000 1.075 142 H CA -0.239 55.851 56.048 0.069 0.000 1.421 142 H CB 0.604 30.410 29.762 0.073 0.000 1.461 142 H HN 0.042 nan 8.280 nan 0.000 0.525 143 V N 7.347 126.933 119.914 -0.547 0.000 2.350 143 V HA 0.131 4.251 4.120 -0.000 0.000 0.276 143 V C 0.341 176.120 176.094 -0.525 0.000 1.028 143 V CA -0.785 61.293 62.300 -0.370 0.000 0.860 143 V CB 1.033 32.737 31.823 -0.197 0.000 0.990 143 V HN 0.739 nan 8.190 nan 0.000 0.453 144 K N 2.393 122.654 120.400 -0.232 0.000 2.286 144 K HA 0.132 4.452 4.320 -0.000 0.000 0.256 144 K C 1.339 177.903 176.600 -0.060 0.000 0.999 144 K CA -0.031 56.220 56.287 -0.060 0.000 0.908 144 K CB 0.339 32.846 32.500 0.012 0.000 0.981 144 K HN 0.648 nan 8.250 nan 0.000 0.500 145 T N 1.379 115.929 114.554 -0.006 0.000 2.822 145 T HA -0.158 4.192 4.350 -0.000 0.000 0.270 145 T C 1.112 175.803 174.700 -0.015 0.000 1.064 145 T CA 1.895 63.991 62.100 -0.007 0.000 1.131 145 T CB -0.353 68.522 68.868 0.012 0.000 0.858 145 T HN 0.721 nan 8.240 nan 0.000 0.483 146 D N 0.628 121.018 120.400 -0.015 0.000 2.363 146 D HA 0.152 4.792 4.640 -0.000 0.000 0.226 146 D C 1.404 177.691 176.300 -0.022 0.000 1.020 146 D CA 0.688 54.679 54.000 -0.015 0.000 0.892 146 D CB -0.840 39.953 40.800 -0.012 0.000 0.900 146 D HN 0.446 nan 8.370 nan 0.000 0.531 147 G N -0.124 108.655 108.800 -0.035 0.000 2.149 147 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.235 147 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.235 147 G C -0.227 174.649 174.900 -0.040 0.000 1.018 147 G CA 0.031 45.107 45.100 -0.040 0.000 0.728 147 G HN 0.491 nan 8.290 nan 0.000 0.508 148 Q N -0.542 119.232 119.800 -0.042 0.000 2.377 148 Q HA 0.589 4.929 4.340 -0.000 0.000 0.271 148 Q C 0.496 176.469 176.000 -0.046 0.000 1.077 148 Q CA -1.297 54.484 55.803 -0.036 0.000 0.820 148 Q CB 1.758 30.481 28.738 -0.024 0.000 1.347 148 Q HN 0.194 nan 8.270 nan 0.000 0.444 149 I N 1.959 122.504 120.570 -0.042 0.000 2.741 149 I HA -0.109 4.061 4.170 -0.000 0.000 0.288 149 I C 0.397 176.489 176.117 -0.041 0.000 1.192 149 I CA 0.400 61.670 61.300 -0.050 0.000 1.426 149 I CB -0.354 37.616 38.000 -0.050 0.000 1.367 149 I HN 0.620 nan 8.210 nan 0.000 0.563 150 D N 8.329 128.713 120.400 -0.026 0.000 2.383 150 D HA 0.324 4.964 4.640 -0.000 0.000 0.245 150 D C -0.212 176.050 176.300 -0.064 0.000 1.263 150 D CA -0.118 53.879 54.000 -0.006 0.000 0.936 150 D CB -0.042 40.829 40.800 0.119 0.000 1.053 150 D HN 0.458 nan 8.370 nan 0.000 0.507 151 I N 0.002 120.542 120.570 -0.049 0.000 2.828 151 I HA 0.635 4.805 4.170 -0.000 0.000 0.302 151 I C -1.239 174.875 176.117 -0.004 0.000 1.101 151 I CA -1.141 60.135 61.300 -0.041 0.000 1.031 151 I CB 2.371 40.346 38.000 -0.042 0.000 1.231 151 I HN -0.135 nan 8.210 nan 0.000 0.427 152 V N 3.517 123.458 119.914 0.044 0.000 2.409 152 V HA 0.398 4.518 4.120 -0.000 0.000 0.290 152 V C -0.077 176.088 176.094 0.118 0.000 1.017 152 V CA -0.240 62.104 62.300 0.073 0.000 0.841 152 V CB 1.446 33.308 31.823 0.066 0.000 1.003 152 V HN 0.852 nan 8.190 nan 0.000 0.426 153 S N 3.902 119.641 115.700 0.066 0.000 2.462 153 S HA 0.739 5.209 4.470 -0.000 0.000 0.294 153 S C -0.343 174.290 174.600 0.055 0.000 1.144 153 S CA -0.548 57.682 58.200 0.050 0.000 1.088 153 S CB 1.796 65.012 63.200 0.026 0.000 1.009 153 S HN 0.458 nan 8.310 nan 0.000 0.484 154 V N 2.335 122.282 119.914 0.054 0.000 2.588 154 V HA 0.631 4.751 4.120 -0.000 0.000 0.304 154 V C 0.139 176.241 176.094 0.013 0.000 1.042 154 V CA -1.086 61.242 62.300 0.047 0.000 0.877 154 V CB 1.652 33.531 31.823 0.093 0.000 0.996 154 V HN 0.992 nan 8.190 nan 0.000 0.425 155 A N 4.924 127.739 122.820 -0.009 0.000 2.444 155 A HA 0.563 4.883 4.320 -0.000 0.000 0.273 155 A C -0.617 176.917 177.584 -0.082 0.000 1.136 155 A CA 0.122 52.138 52.037 -0.035 0.000 0.799 155 A CB -0.052 18.923 19.000 -0.042 0.000 1.081 155 A HN 0.781 nan 8.150 nan 0.000 0.509 156 L N 2.999 124.191 121.223 -0.053 0.000 2.322 156 L HA 0.705 5.045 4.340 -0.000 0.000 0.279 156 L C -0.015 176.798 176.870 -0.095 0.000 1.036 156 L CA 0.441 55.241 54.840 -0.067 0.000 0.807 156 L CB 2.087 44.186 42.059 0.067 0.000 1.226 156 L HN 0.565 nan 8.230 nan 0.000 0.433 157 T N 6.031 120.493 114.554 -0.153 0.000 2.847 157 T HA 0.566 4.916 4.350 -0.000 0.000 0.291 157 T C -0.296 174.472 174.700 0.114 0.000 0.998 157 T CA -0.128 61.948 62.100 -0.040 0.000 0.967 157 T CB 0.578 69.395 68.868 -0.084 0.000 0.954 157 T HN 0.403 nan 8.240 nan 0.000 0.441 158 I N 4.988 125.616 120.570 0.096 0.000 2.321 158 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 158 I C -0.547 175.654 176.117 0.141 0.000 0.998 158 I CA -1.003 60.330 61.300 0.054 0.000 1.227 158 I CB 0.730 38.705 38.000 -0.042 0.000 1.368 158 I HN 0.681 nan 8.210 nan 0.000 0.466 159 Y N 3.463 123.786 120.300 0.038 0.000 2.638 159 Y HA 0.776 5.326 4.550 -0.000 0.000 0.339 159 Y C -1.385 174.531 175.900 0.026 0.000 1.084 159 Y CA -1.467 56.655 58.100 0.036 0.000 1.068 159 Y CB 1.429 39.923 38.460 0.056 0.000 1.294 159 Y HN 0.367 nan 8.280 nan 0.000 0.480 160 D N 0.169 120.654 120.400 0.141 0.000 2.686 160 D HA 0.261 4.901 4.640 -0.000 0.000 0.249 160 D C -0.204 176.173 176.300 0.130 0.000 1.260 160 D CA -0.248 53.777 54.000 0.042 0.000 0.910 160 D CB 2.022 42.832 40.800 0.016 0.000 1.323 160 D HN 0.687 nan 8.370 nan 0.000 0.561 161 S N 1.347 117.113 115.700 0.111 0.000 2.524 161 S HA -0.027 4.443 4.470 -0.000 0.000 0.216 161 S C 1.586 176.153 174.600 -0.055 0.000 0.987 161 S CA 0.389 58.616 58.200 0.046 0.000 0.909 161 S CB -0.110 63.101 63.200 0.019 0.000 0.781 161 S HN 0.444 nan 8.310 nan 0.000 0.521 162 T N 3.426 117.988 114.554 0.013 0.000 2.567 162 T HA -0.251 4.099 4.350 -0.000 0.000 0.261 162 T C 1.866 176.569 174.700 0.005 0.000 1.123 162 T CA 2.696 64.838 62.100 0.070 0.000 1.166 162 T CB -1.550 67.413 68.868 0.158 0.000 0.860 162 T HN 0.613 nan 8.240 nan 0.000 0.436 163 T N 2.161 116.723 114.554 0.013 0.000 2.635 163 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 163 T C 1.897 176.585 174.700 -0.020 0.000 1.040 163 T CA 1.461 63.563 62.100 0.003 0.000 1.156 163 T CB -0.643 68.230 68.868 0.009 0.000 0.863 163 T HN 0.171 nan 8.240 nan 0.000 0.430 164 L N 1.456 122.660 121.223 -0.032 0.000 1.989 164 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 164 L C 2.487 179.313 176.870 -0.074 0.000 1.071 164 L CA 1.799 56.610 54.840 -0.048 0.000 0.749 164 L CB -0.559 41.471 42.059 -0.047 0.000 0.890 164 L HN 0.112 nan 8.230 nan 0.000 0.431 165 R N -0.411 120.013 120.500 -0.126 0.000 2.139 165 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 165 R C 1.793 178.043 176.300 -0.083 0.000 1.145 165 R CA 1.487 57.492 56.100 -0.158 0.000 0.976 165 R CB -0.582 29.512 30.300 -0.343 0.000 0.866 165 R HN 0.510 nan 8.270 nan 0.000 0.449 166 D N 0.364 120.735 120.400 -0.049 0.000 2.110 166 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 166 D C 1.690 177.978 176.300 -0.019 0.000 0.975 166 D CA 0.961 54.952 54.000 -0.015 0.000 0.839 166 D CB -0.205 40.598 40.800 0.006 0.000 0.996 166 D HN -0.075 nan 8.370 nan 0.000 0.464 167 K N 1.011 121.397 120.400 -0.024 0.000 2.113 167 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 167 K C 1.937 178.517 176.600 -0.032 0.000 1.047 167 K CA 0.886 57.158 56.287 -0.024 0.000 0.928 167 K CB -0.500 31.985 32.500 -0.025 0.000 0.716 167 K HN 0.180 nan 8.250 nan 0.000 0.446 168 I N 0.555 121.100 120.570 -0.041 0.000 2.163 168 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 168 I C 2.023 178.118 176.117 -0.036 0.000 1.081 168 I CA 1.190 62.463 61.300 -0.045 0.000 1.353 168 I CB -0.362 37.605 38.000 -0.055 0.000 1.054 168 I HN 0.185 nan 8.210 nan 0.000 0.407 169 E N 1.010 121.194 120.200 -0.027 0.000 2.160 169 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 169 E C 1.964 178.559 176.600 -0.009 0.000 0.991 169 E CA 1.169 57.561 56.400 -0.014 0.000 0.810 169 E CB -0.237 29.461 29.700 -0.003 0.000 0.742 169 E HN 0.602 nan 8.360 nan 0.000 0.466 170 E N 0.373 120.567 120.200 -0.010 0.000 2.028 170 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 170 E C 2.255 178.847 176.600 -0.012 0.000 0.988 170 E CA 1.163 57.560 56.400 -0.004 0.000 0.799 170 E CB -0.028 29.670 29.700 -0.004 0.000 0.755 170 E HN 0.032 nan 8.360 nan 0.000 0.447 171 V N 1.407 121.301 119.914 -0.032 0.000 2.490 171 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 171 V C 2.416 178.472 176.094 -0.063 0.000 1.061 171 V CA 1.776 64.040 62.300 -0.060 0.000 1.064 171 V CB -0.534 31.243 31.823 -0.075 0.000 0.670 171 V HN 0.206 nan 8.190 nan 0.000 0.461 172 R N -0.014 120.461 120.500 -0.041 0.000 2.075 172 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 172 R C 2.356 178.650 176.300 -0.011 0.000 1.126 172 R CA 1.998 58.078 56.100 -0.032 0.000 0.963 172 R CB -0.416 29.871 30.300 -0.022 0.000 0.858 172 R HN 0.510 nan 8.270 nan 0.000 0.435 173 T N 1.076 115.632 114.554 0.003 0.000 2.788 173 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 173 T C 1.497 176.227 174.700 0.051 0.000 1.044 173 T CA 1.497 63.613 62.100 0.026 0.000 1.139 173 T CB -0.398 68.487 68.868 0.028 0.000 0.867 173 T HN 0.325 nan 8.240 nan 0.000 0.454 174 N N 1.720 120.444 118.700 0.041 0.000 2.080 174 N HA -0.021 4.719 4.740 -0.000 0.000 0.189 174 N C 2.078 177.635 175.510 0.078 0.000 1.036 174 N CA 1.730 54.835 53.050 0.092 0.000 0.846 174 N CB -0.692 37.819 38.487 0.040 0.000 1.015 174 N HN 0.330 nan 8.380 nan 0.000 0.423 175 A N 0.619 123.391 122.820 -0.079 0.000 1.986 175 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 175 A C 1.702 179.311 177.584 0.043 0.000 1.171 175 A CA 1.599 53.553 52.037 -0.139 0.000 0.640 175 A CB -0.652 18.265 19.000 -0.138 0.000 0.811 175 A HN 0.448 nan 8.150 nan 0.000 0.451 176 N N 0.594 119.337 118.700 0.072 0.000 2.515 176 N HA -0.019 4.721 4.740 -0.000 0.000 0.191 176 N C -0.259 175.334 175.510 0.138 0.000 1.182 176 N CA 0.316 53.420 53.050 0.090 0.000 0.879 176 N CB -0.142 38.376 38.487 0.053 0.000 0.984 176 N HN 0.477 nan 8.380 nan 0.000 0.453 177 D N 1.530 122.076 120.400 0.244 0.000 2.317 177 D HA 0.094 4.734 4.640 -0.000 0.000 0.252 177 D C -1.556 174.854 176.300 0.183 0.000 1.174 177 D CA -2.089 52.036 54.000 0.209 0.000 0.866 177 D CB 1.398 42.342 40.800 0.240 0.000 1.127 177 D HN 0.028 nan 8.370 nan 0.000 0.467 178 P HA -0.154 nan 4.420 nan 0.000 0.234 178 P C 0.684 177.971 177.300 -0.022 0.000 1.162 178 P CA 0.830 63.955 63.100 0.040 0.000 0.759 178 P CB -0.104 31.604 31.700 0.014 0.000 0.813 179 K N -1.766 118.557 120.400 -0.128 0.000 2.365 179 K HA -0.047 4.273 4.320 -0.000 0.000 0.197 179 K C 0.283 176.676 176.600 -0.347 0.000 1.042 179 K CA 0.067 56.173 56.287 -0.302 0.000 0.987 179 K CB -0.279 31.930 32.500 -0.486 0.000 0.779 179 K HN 0.093 nan 8.250 nan 0.000 0.484 180 W N 3.221 124.520 121.300 -0.001 0.000 2.381 180 W HA 0.190 4.850 4.660 -0.000 0.000 0.329 180 W C 0.278 176.796 176.519 -0.002 0.000 1.157 180 W CA -0.927 56.418 57.345 -0.001 0.000 1.240 180 W CB 0.969 30.428 29.460 -0.001 0.000 1.199 180 W HN -0.079 nan 8.180 nan 0.000 0.579 181 T N -0.945 113.762 114.554 0.256 0.000 2.940 181 T HA -0.090 4.260 4.350 -0.000 0.000 0.309 181 T C 1.046 175.820 174.700 0.122 0.000 1.056 181 T CA -0.374 61.809 62.100 0.138 0.000 1.137 181 T CB 1.341 70.272 68.868 0.106 0.000 0.976 181 T HN 0.599 nan 8.240 nan 0.000 0.547 182 E N 1.399 121.644 120.200 0.075 0.000 2.265 182 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 182 E C 1.592 178.216 176.600 0.039 0.000 0.996 182 E CA 1.351 57.784 56.400 0.055 0.000 0.832 182 E CB -0.060 29.661 29.700 0.035 0.000 0.756 182 E HN 0.895 nan 8.360 nan 0.000 0.491 183 E N 0.044 120.266 120.200 0.037 0.000 2.072 183 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 183 E C 2.200 178.808 176.600 0.013 0.000 0.982 183 E CA 1.424 57.836 56.400 0.021 0.000 0.803 183 E CB 0.021 29.733 29.700 0.020 0.000 0.755 183 E HN 0.318 nan 8.360 nan 0.000 0.453 184 S N 1.142 116.857 115.700 0.025 0.000 2.362 184 S HA 0.000 4.470 4.470 -0.000 0.000 0.221 184 S C 2.360 176.936 174.600 -0.041 0.000 1.032 184 S CA 0.652 58.846 58.200 -0.010 0.000 0.973 184 S CB -0.237 62.968 63.200 0.009 0.000 0.849 184 S HN 0.251 nan 8.310 nan 0.000 0.465 185 A N 1.896 124.719 122.820 0.005 0.000 1.927 185 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 185 A C 2.384 179.952 177.584 -0.027 0.000 1.185 185 A CA 2.450 54.482 52.037 -0.007 0.000 0.639 185 A CB -1.686 17.355 19.000 0.068 0.000 0.820 185 A HN 0.594 nan 8.150 nan 0.000 0.451 186 T N -1.282 113.265 114.554 -0.012 0.000 2.937 186 T HA -0.028 4.322 4.350 -0.000 0.000 0.260 186 T C 1.831 176.514 174.700 -0.028 0.000 1.051 186 T CA 1.106 63.196 62.100 -0.016 0.000 1.141 186 T CB -0.090 68.775 68.868 -0.005 0.000 0.879 186 T HN 0.716 nan 8.240 nan 0.000 0.459 187 E N 0.844 121.025 120.200 -0.032 0.000 2.110 187 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 187 E C 2.044 178.612 176.600 -0.053 0.000 0.988 187 E CA 0.885 57.263 56.400 -0.037 0.000 0.804 187 E CB -0.004 29.675 29.700 -0.034 0.000 0.745 187 E HN 0.253 nan 8.360 nan 0.000 0.458 188 V N 1.256 121.125 119.914 -0.075 0.000 2.323 188 V HA -0.237 3.883 4.120 -0.000 0.000 0.244 188 V C 2.442 178.491 176.094 -0.075 0.000 1.041 188 V CA 1.337 63.580 62.300 -0.095 0.000 1.025 188 V CB -0.428 31.303 31.823 -0.153 0.000 0.656 188 V HN 0.329 nan 8.190 nan 0.000 0.451 189 L N -0.212 120.973 121.223 -0.063 0.000 2.083 189 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 189 L C 2.642 179.489 176.870 -0.038 0.000 1.083 189 L CA 1.902 56.714 54.840 -0.047 0.000 0.752 189 L CB -1.102 40.937 42.059 -0.033 0.000 0.899 189 L HN 0.354 nan 8.230 nan 0.000 0.433 190 T N -0.202 114.331 114.554 -0.035 0.000 2.708 190 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 190 T C 1.890 176.569 174.700 -0.034 0.000 1.037 190 T CA 1.406 63.488 62.100 -0.030 0.000 1.146 190 T CB -0.661 68.191 68.868 -0.026 0.000 0.865 190 T HN 0.566 nan 8.240 nan 0.000 0.435 191 G N 1.631 110.406 108.800 -0.041 0.000 2.491 191 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 191 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 191 G C 1.501 176.374 174.900 -0.045 0.000 1.180 191 G CA 0.792 45.865 45.100 -0.044 0.000 0.774 191 G HN 0.448 nan 8.290 nan 0.000 0.562 192 L N 0.417 121.611 121.223 -0.049 0.000 1.994 192 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 192 L C 2.631 179.476 176.870 -0.041 0.000 1.071 192 L CA 1.415 56.226 54.840 -0.048 0.000 0.745 192 L CB -0.558 41.471 42.059 -0.050 0.000 0.892 192 L HN 0.103 nan 8.230 nan 0.000 0.431 193 D N -0.524 119.855 120.400 -0.035 0.000 2.149 193 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 193 D C 2.174 178.456 176.300 -0.030 0.000 0.990 193 D CA 1.602 55.584 54.000 -0.029 0.000 0.839 193 D CB -0.349 40.437 40.800 -0.023 0.000 0.948 193 D HN 0.264 nan 8.370 nan 0.000 0.460 194 T N 0.869 115.404 114.554 -0.032 0.000 2.708 194 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 194 T C 2.206 176.884 174.700 -0.037 0.000 1.037 194 T CA 0.610 62.691 62.100 -0.032 0.000 1.146 194 T CB -0.159 68.690 68.868 -0.032 0.000 0.865 194 T HN 0.168 nan 8.240 nan 0.000 0.435 195 I N 0.762 121.307 120.570 -0.042 0.000 2.163 195 I HA -0.159 4.011 4.170 -0.000 0.000 0.240 195 I C 2.605 178.693 176.117 -0.048 0.000 1.081 195 I CA 1.141 62.412 61.300 -0.047 0.000 1.353 195 I CB -0.378 37.592 38.000 -0.050 0.000 1.054 195 I HN 0.125 nan 8.210 nan 0.000 0.407 196 K N 1.323 121.695 120.400 -0.047 0.000 2.034 196 K HA -0.212 4.108 4.320 -0.000 0.000 0.214 196 K C 1.993 178.571 176.600 -0.037 0.000 1.051 196 K CA 2.502 58.761 56.287 -0.047 0.000 0.931 196 K CB -0.837 31.638 32.500 -0.041 0.000 0.715 196 K HN 0.232 nan 8.250 nan 0.000 0.446 197 T N 0.902 115.438 114.554 -0.030 0.000 2.652 197 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 197 T C 1.454 176.139 174.700 -0.026 0.000 1.039 197 T CA 1.714 63.800 62.100 -0.023 0.000 1.153 197 T CB -0.679 68.176 68.868 -0.021 0.000 0.863 197 T HN 0.448 nan 8.240 nan 0.000 0.428 198 D N 1.653 122.032 120.400 -0.035 0.000 2.106 198 D HA -0.123 4.517 4.640 -0.000 0.000 0.191 198 D C 2.126 178.398 176.300 -0.046 0.000 0.997 198 D CA 1.344 55.317 54.000 -0.044 0.000 0.834 198 D CB -0.438 40.330 40.800 -0.054 0.000 0.956 198 D HN 0.591 nan 8.370 nan 0.000 0.448 199 I N -1.992 118.551 120.570 -0.045 0.000 2.493 199 I HA -0.126 4.044 4.170 -0.000 0.000 0.254 199 I C 1.159 177.279 176.117 0.005 0.000 1.160 199 I CA 1.249 62.531 61.300 -0.031 0.000 1.445 199 I CB -0.290 37.687 38.000 -0.038 0.000 1.086 199 I HN -0.208 nan 8.210 nan 0.000 0.433 200 D N 1.939 122.337 120.400 -0.004 0.000 2.103 200 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 200 D C 1.919 178.235 176.300 0.027 0.000 0.978 200 D CA 1.235 55.246 54.000 0.020 0.000 0.829 200 D CB -0.327 40.481 40.800 0.013 0.000 0.981 200 D HN 0.410 nan 8.370 nan 0.000 0.464 201 N N 0.486 119.190 118.700 0.006 0.000 2.333 201 N HA -0.017 4.723 4.740 -0.000 0.000 0.178 201 N C -0.086 175.417 175.510 -0.011 0.000 1.018 201 N CA 0.502 53.553 53.050 0.001 0.000 0.882 201 N CB -0.043 38.439 38.487 -0.009 0.000 0.984 201 N HN 0.118 nan 8.380 nan 0.000 0.434 202 N N 0.995 119.675 118.700 -0.033 0.000 2.361 202 N HA 0.362 5.102 4.740 -0.000 0.000 0.302 202 N C -2.681 172.763 175.510 -0.110 0.000 1.074 202 N CA -1.575 51.429 53.050 -0.077 0.000 0.850 202 N CB 1.599 40.026 38.487 -0.101 0.000 1.228 202 N HN 0.030 nan 8.380 nan 0.000 0.491 203 P HA 0.295 nan 4.420 nan 0.000 0.278 203 P C -0.698 176.276 177.300 -0.542 0.000 1.238 203 P CA -0.249 62.670 63.100 -0.301 0.000 0.794 203 P CB 1.237 32.614 31.700 -0.539 0.000 0.955 204 K N 0.584 120.496 120.400 -0.815 0.000 2.433 204 K HA 0.518 4.838 4.320 -0.000 0.000 0.252 204 K C -0.009 176.201 176.600 -0.649 0.000 1.015 204 K CA -0.525 55.330 56.287 -0.720 0.000 0.860 204 K CB 1.403 33.515 32.500 -0.647 0.000 1.359 204 K HN 0.486 nan 8.250 nan 0.000 0.452 205 T N -1.812 112.568 114.554 -0.290 0.000 2.928 205 T HA 0.133 4.483 4.350 -0.000 0.000 0.284 205 T C 1.118 175.767 174.700 -0.085 0.000 1.008 205 T CA -0.449 61.606 62.100 -0.075 0.000 1.057 205 T CB 1.654 70.529 68.868 0.011 0.000 1.018 205 T HN 0.417 nan 8.240 nan 0.000 0.493 206 Q N 1.419 121.247 119.800 0.047 0.000 2.135 206 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 206 Q C 2.109 178.120 176.000 0.018 0.000 0.981 206 Q CA 2.288 58.135 55.803 0.073 0.000 0.856 206 Q CB -1.227 27.576 28.738 0.107 0.000 0.902 206 Q HN 0.905 nan 8.270 nan 0.000 0.425 207 T N 0.581 115.139 114.554 0.008 0.000 2.833 207 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 207 T C 1.200 175.886 174.700 -0.023 0.000 1.054 207 T CA 1.405 63.503 62.100 -0.003 0.000 1.135 207 T CB -0.368 68.501 68.868 0.001 0.000 0.869 207 T HN 0.424 nan 8.240 nan 0.000 0.466 208 D N 0.820 121.191 120.400 -0.048 0.000 2.162 208 D HA -0.037 4.603 4.640 -0.000 0.000 0.203 208 D C 2.063 178.318 176.300 -0.074 0.000 0.967 208 D CA 0.385 54.343 54.000 -0.071 0.000 0.840 208 D CB -0.199 40.536 40.800 -0.107 0.000 0.972 208 D HN 0.166 nan 8.370 nan 0.000 0.482 209 I N 1.408 121.933 120.570 -0.075 0.000 2.163 209 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 209 I C 1.656 177.758 176.117 -0.025 0.000 1.085 209 I CA 1.241 62.513 61.300 -0.046 0.000 1.347 209 I CB -1.120 36.885 38.000 0.009 0.000 1.044 209 I HN 0.039 nan 8.210 nan 0.000 0.408 210 D N 0.817 121.209 120.400 -0.013 0.000 2.144 210 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 210 D C 2.372 178.661 176.300 -0.019 0.000 0.984 210 D CA 1.663 55.657 54.000 -0.010 0.000 0.834 210 D CB -0.206 40.593 40.800 -0.003 0.000 0.955 210 D HN 0.403 nan 8.370 nan 0.000 0.465 211 S N 0.467 116.152 115.700 -0.026 0.000 2.383 211 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 211 S C 1.727 176.307 174.600 -0.033 0.000 1.026 211 S CA 0.734 58.917 58.200 -0.028 0.000 0.981 211 S CB -0.237 62.945 63.200 -0.031 0.000 0.818 211 S HN 0.189 nan 8.310 nan 0.000 0.472 212 K N 0.868 121.244 120.400 -0.039 0.000 2.217 212 K HA 0.196 4.516 4.320 -0.000 0.000 0.202 212 K C 1.933 178.510 176.600 -0.038 0.000 1.051 212 K CA 1.076 57.338 56.287 -0.043 0.000 0.952 212 K CB -0.360 32.108 32.500 -0.052 0.000 0.736 212 K HN 0.451 nan 8.250 nan 0.000 0.453 213 I N 0.598 121.149 120.570 -0.031 0.000 2.315 213 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 213 I C 2.080 178.180 176.117 -0.027 0.000 1.117 213 I CA 0.959 62.243 61.300 -0.028 0.000 1.404 213 I CB -0.236 37.752 38.000 -0.019 0.000 1.071 213 I HN -0.083 nan 8.210 nan 0.000 0.419 214 V N 0.817 120.716 119.914 -0.025 0.000 2.358 214 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 214 V C 2.315 178.391 176.094 -0.029 0.000 1.047 214 V CA 1.735 64.020 62.300 -0.024 0.000 1.035 214 V CB -0.672 31.139 31.823 -0.021 0.000 0.658 214 V HN 0.427 nan 8.190 nan 0.000 0.452 215 E N 0.100 120.281 120.200 -0.033 0.000 2.118 215 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 215 E C 2.246 178.821 176.600 -0.042 0.000 0.992 215 E CA 1.549 57.927 56.400 -0.037 0.000 0.804 215 E CB -0.257 29.420 29.700 -0.039 0.000 0.741 215 E HN 0.474 nan 8.360 nan 0.000 0.458 216 V N 1.961 121.848 119.914 -0.044 0.000 2.295 216 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 216 V C 1.816 177.879 176.094 -0.052 0.000 1.049 216 V CA 1.990 64.259 62.300 -0.050 0.000 1.024 216 V CB -0.709 31.086 31.823 -0.048 0.000 0.648 216 V HN 0.303 nan 8.190 nan 0.000 0.447 217 N N -0.116 118.559 118.700 -0.042 0.000 2.094 217 N HA -0.210 4.530 4.740 -0.000 0.000 0.191 217 N C 1.797 177.280 175.510 -0.046 0.000 1.023 217 N CA 1.377 54.403 53.050 -0.040 0.000 0.857 217 N CB -0.131 38.340 38.487 -0.028 0.000 1.013 217 N HN 0.505 nan 8.380 nan 0.000 0.426 218 E N 1.250 121.424 120.200 -0.043 0.000 2.072 218 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 218 E C 2.269 178.834 176.600 -0.058 0.000 0.985 218 E CA 0.597 56.971 56.400 -0.043 0.000 0.801 218 E CB -0.339 29.340 29.700 -0.035 0.000 0.750 218 E HN 0.436 nan 8.360 nan 0.000 0.452 219 L N 0.861 122.044 121.223 -0.065 0.000 2.083 219 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 219 L C 2.633 179.431 176.870 -0.119 0.000 1.083 219 L CA 1.229 56.020 54.840 -0.082 0.000 0.752 219 L CB -0.422 41.590 42.059 -0.078 0.000 0.899 219 L HN 0.162 nan 8.230 nan 0.000 0.433 220 E N 0.905 121.031 120.200 -0.123 0.000 2.118 220 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 220 E C 1.950 178.429 176.600 -0.201 0.000 0.992 220 E CA 1.200 57.495 56.400 -0.177 0.000 0.804 220 E CB 0.130 29.751 29.700 -0.132 0.000 0.741 220 E HN 0.426 nan 8.360 nan 0.000 0.458 221 K N 0.083 120.409 120.400 -0.123 0.000 2.442 221 K HA -0.063 4.257 4.320 -0.000 0.000 0.198 221 K C 1.956 178.499 176.600 -0.095 0.000 1.042 221 K CA 0.487 56.720 56.287 -0.090 0.000 0.958 221 K CB 0.052 32.525 32.500 -0.045 0.000 0.766 221 K HN 0.263 nan 8.250 nan 0.000 0.474 222 L N 1.021 122.173 121.223 -0.119 0.000 2.313 222 L HA -0.004 4.336 4.340 -0.000 0.000 0.214 222 L C 0.791 177.585 176.870 -0.125 0.000 1.119 222 L CA 0.088 54.871 54.840 -0.094 0.000 0.809 222 L CB -0.365 41.644 42.059 -0.084 0.000 0.933 222 L HN 0.133 nan 8.230 nan 0.000 0.449 223 L N 0.891 121.945 121.223 -0.282 0.000 2.559 223 L HA -0.010 4.330 4.340 -0.000 0.000 0.282 223 L C -0.369 176.474 176.870 -0.044 0.000 1.232 223 L CA 0.171 54.740 54.840 -0.452 0.000 0.885 223 L CB 0.330 41.542 42.059 -1.411 0.000 1.131 223 L HN -0.154 nan 8.230 nan 0.000 0.498 224 V N 4.940 125.027 119.914 0.289 0.000 2.483 224 V HA 0.315 4.435 4.120 -0.000 0.000 0.297 224 V C 0.226 176.631 176.094 0.519 0.000 1.027 224 V CA -0.666 61.878 62.300 0.406 0.000 0.855 224 V CB 1.806 33.742 31.823 0.189 0.000 0.995 224 V HN 0.502 nan 8.190 nan 0.000 0.424 225 L N 4.332 125.744 121.223 0.315 0.000 2.485 225 L HA 0.199 4.539 4.340 -0.000 0.000 0.275 225 L C 1.606 178.481 176.870 0.007 0.000 1.207 225 L CA 0.027 54.839 54.840 -0.048 0.000 0.855 225 L CB 0.329 42.267 42.059 -0.202 0.000 1.114 225 L HN 0.694 nan 8.230 nan 0.000 0.485 226 K N 2.157 122.533 120.400 -0.041 0.000 2.148 226 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 226 K C 1.793 178.384 176.600 -0.015 0.000 1.050 226 K CA 0.964 57.245 56.287 -0.010 0.000 0.942 226 K CB -0.009 32.477 32.500 -0.024 0.000 0.724 226 K HN 0.593 nan 8.250 nan 0.000 0.446 227 L N 0.850 122.045 121.223 -0.047 0.000 1.994 227 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 227 L C 2.412 179.280 176.870 -0.004 0.000 1.071 227 L CA 1.569 56.387 54.840 -0.035 0.000 0.745 227 L CB -0.410 41.610 42.059 -0.065 0.000 0.892 227 L HN 0.174 nan 8.230 nan 0.000 0.431 228 A N -0.033 122.789 122.820 0.004 0.000 1.883 228 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 228 A C 2.472 180.090 177.584 0.056 0.000 1.186 228 A CA 1.917 53.974 52.037 0.033 0.000 0.624 228 A CB -1.105 17.923 19.000 0.047 0.000 0.822 228 A HN 0.624 nan 8.150 nan 0.000 0.444 229 A N -0.102 122.754 122.820 0.059 0.000 1.892 229 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 229 A C 2.510 180.148 177.584 0.090 0.000 1.188 229 A CA 2.545 54.624 52.037 0.071 0.000 0.631 229 A CB -1.129 17.904 19.000 0.055 0.000 0.822 229 A HN 1.217 nan 8.150 nan 0.000 0.447 230 A N -0.748 122.114 122.820 0.070 0.000 2.015 230 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 230 A C 2.054 179.719 177.584 0.134 0.000 1.163 230 A CA 1.366 53.460 52.037 0.095 0.000 0.646 230 A CB -0.474 18.557 19.000 0.052 0.000 0.806 230 A HN 0.494 nan 8.150 nan 0.000 0.448 231 L N -1.124 120.157 121.223 0.098 0.000 2.341 231 L HA -0.058 4.282 4.340 -0.000 0.000 0.214 231 L C 2.302 179.267 176.870 0.158 0.000 1.115 231 L CA 0.777 55.675 54.840 0.096 0.000 0.820 231 L CB -0.384 41.698 42.059 0.038 0.000 0.944 231 L HN 0.466 nan 8.230 nan 0.000 0.452 232 E N -0.779 119.513 120.200 0.153 0.000 2.060 232 E HA -0.183 4.167 4.350 -0.000 0.000 0.189 232 E C 1.785 178.492 176.600 0.179 0.000 0.974 232 E CA 0.449 56.939 56.400 0.150 0.000 0.808 232 E CB -0.101 29.670 29.700 0.117 0.000 0.768 232 E HN 0.421 nan 8.360 nan 0.000 0.453 233 H N 0.586 119.719 119.070 0.105 0.000 2.568 233 H HA -0.082 4.474 4.556 -0.000 0.000 0.281 233 H C -0.325 175.081 175.328 0.128 0.000 1.028 233 H CA 0.624 56.724 56.048 0.088 0.000 1.199 233 H CB -0.154 29.646 29.762 0.064 0.000 1.352 233 H HN 0.090 nan 8.280 nan 0.000 0.605 234 H N -0.070 119.046 119.070 0.076 0.000 2.552 234 H HA 0.182 4.738 4.556 -0.000 0.000 0.311 234 H C -0.925 174.473 175.328 0.117 0.000 1.071 234 H CA -0.627 55.475 56.048 0.091 0.000 1.307 234 H CB 0.220 30.065 29.762 0.138 0.000 1.416 234 H HN 0.324 nan 8.280 nan 0.000 0.464 235 H N 4.930 123.718 119.070 -0.469 0.000 2.581 235 H HA 0.273 4.829 4.556 0.000 0.000 0.308 235 H C -0.733 174.370 175.328 -0.375 0.000 1.040 235 H CA -0.646 55.190 56.048 -0.354 0.000 1.231 235 H CB -0.026 29.550 29.762 -0.311 0.000 1.396 235 H HN 0.869 nan 8.280 nan 0.000 0.467 236 H N 0.000 118.844 119.070 -0.376 0.000 2.539 236 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 236 H CA 0.000 55.904 56.048 -0.241 0.000 1.023 236 H CB 0.000 29.833 29.762 0.118 0.000 1.292 236 H HN 0.000 nan 8.280 nan 0.000 0.496