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 1ywm_1_A DATA FIRST_RESID 57 DATA SEQUENCE STIPGSAATL NTSITKNIQN GNAYIDLYDV KLGKIDPLQL IVLEQGFTAK DATA SEQUENCE YVFRQGTKYY GDVSQLQSTG RASLTYNIFG EDGLPHVKTD GQIDIVSVAL DATA SEQUENCE TIYDSTTLRD KIEEVRTNAN DPKWTEESRT 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 0.000 174.594 174.600 -0.010 0.000 1.055 57 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 57 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 58 T N 1.977 116.523 114.554 -0.013 0.000 2.949 58 T HA 0.613 4.963 4.350 -0.000 0.000 0.300 58 T C -0.907 173.780 174.700 -0.021 0.000 0.988 58 T CA -0.482 61.605 62.100 -0.021 0.000 0.993 58 T CB 0.280 69.132 68.868 -0.026 0.000 0.984 58 T HN 0.392 nan 8.240 nan 0.000 0.442 59 I N 6.849 127.404 120.570 -0.024 0.000 2.741 59 I HA 0.152 4.322 4.170 -0.000 0.000 0.288 59 I C -1.821 174.277 176.117 -0.032 0.000 1.192 59 I CA -1.378 59.906 61.300 -0.026 0.000 1.426 59 I CB 0.229 38.212 38.000 -0.029 0.000 1.367 59 I HN 0.449 nan 8.210 nan 0.000 0.563 60 P HA -0.009 nan 4.420 nan 0.000 0.260 60 P C 0.900 178.178 177.300 -0.037 0.000 1.185 60 P CA 0.858 63.941 63.100 -0.027 0.000 0.763 60 P CB 0.511 32.196 31.700 -0.024 0.000 0.776 61 G N 2.058 110.840 108.800 -0.031 0.000 2.225 61 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 61 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 61 G C 0.555 175.441 174.900 -0.024 0.000 0.988 61 G CA 0.248 45.331 45.100 -0.029 0.000 0.625 61 G HN 0.771 nan 8.290 nan 0.000 0.527 62 S N 0.339 116.010 115.700 -0.048 0.000 2.564 62 S HA 0.617 5.087 4.470 -0.000 0.000 0.278 62 S C 1.449 175.979 174.600 -0.116 0.000 1.333 62 S CA 0.810 58.972 58.200 -0.063 0.000 1.048 62 S CB 1.221 64.382 63.200 -0.065 0.000 0.900 62 S HN 1.596 nan 8.310 nan 0.000 0.505 63 A N 3.311 125.992 122.820 -0.232 0.000 2.307 63 A HA 0.632 4.952 4.320 -0.000 0.000 0.218 63 A C 0.680 178.128 177.584 -0.226 0.000 1.228 63 A CA 0.314 52.095 52.037 -0.426 0.000 0.857 63 A CB -0.411 17.845 19.000 -1.240 0.000 0.897 63 A HN 1.109 nan 8.150 nan 0.000 0.495 64 A N -1.258 121.474 122.820 -0.147 0.000 2.401 64 A HA 0.757 5.077 4.320 -0.000 0.000 0.310 64 A C -0.332 177.191 177.584 -0.101 0.000 1.075 64 A CA -0.239 51.728 52.037 -0.116 0.000 0.746 64 A CB 1.357 20.288 19.000 -0.116 0.000 1.277 64 A HN 0.295 nan 8.150 nan 0.000 0.425 65 T N 0.914 115.403 114.554 -0.107 0.000 2.916 65 T HA 0.492 4.842 4.350 -0.000 0.000 0.305 65 T C -1.305 173.330 174.700 -0.107 0.000 1.119 65 T CA -0.414 61.634 62.100 -0.087 0.000 1.008 65 T CB 0.727 69.561 68.868 -0.056 0.000 1.129 65 T HN 0.700 nan 8.240 nan 0.000 0.480 66 L N 4.442 125.617 121.223 -0.081 0.000 2.455 66 L HA 0.379 4.719 4.340 -0.000 0.000 0.272 66 L C 0.617 177.458 176.870 -0.047 0.000 1.174 66 L CA 0.111 54.907 54.840 -0.073 0.000 0.869 66 L CB 0.332 42.381 42.059 -0.016 0.000 1.130 66 L HN 0.626 nan 8.230 nan 0.000 0.474 67 N N 1.873 120.544 118.700 -0.049 0.000 2.605 67 N HA -0.005 4.735 4.740 -0.000 0.000 0.258 67 N C 0.907 176.420 175.510 0.005 0.000 1.156 67 N CA 0.481 53.518 53.050 -0.022 0.000 1.008 67 N CB 0.422 38.895 38.487 -0.023 0.000 1.354 67 N HN 0.731 nan 8.380 nan 0.000 0.509 68 T N -1.524 113.035 114.554 0.009 0.000 3.113 68 T HA -0.126 4.224 4.350 -0.000 0.000 0.263 68 T C 1.750 176.462 174.700 0.020 0.000 1.143 68 T CA 0.911 63.024 62.100 0.022 0.000 1.090 68 T CB -0.224 68.656 68.868 0.019 0.000 0.922 68 T HN 0.353 nan 8.240 nan 0.000 0.521 69 S N 1.288 116.997 115.700 0.014 0.000 2.481 69 S HA 0.137 4.607 4.470 -0.000 0.000 0.231 69 S C 1.012 175.623 174.600 0.019 0.000 0.996 69 S CA -0.204 58.004 58.200 0.013 0.000 0.942 69 S CB -0.847 62.359 63.200 0.009 0.000 0.768 69 S HN 0.640 nan 8.310 nan 0.000 0.520 70 I N 3.813 124.398 120.570 0.026 0.000 2.204 70 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 70 I C 1.624 177.767 176.117 0.044 0.000 1.153 70 I CA -0.126 61.196 61.300 0.036 0.000 1.546 70 I CB -0.148 37.877 38.000 0.042 0.000 1.490 70 I HN 0.383 nan 8.210 nan 0.000 0.697 71 T N -0.019 114.552 114.554 0.029 0.000 2.929 71 T HA -0.191 4.159 4.350 -0.000 0.000 0.271 71 T C 1.871 176.579 174.700 0.015 0.000 1.085 71 T CA 0.775 62.886 62.100 0.018 0.000 1.125 71 T CB -0.026 68.843 68.868 0.002 0.000 0.874 71 T HN 0.295 nan 8.240 nan 0.000 0.494 72 K N 2.129 122.548 120.400 0.032 0.000 2.152 72 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 72 K C 1.481 178.134 176.600 0.089 0.000 1.048 72 K CA 1.757 58.072 56.287 0.048 0.000 0.933 72 K CB -0.425 32.113 32.500 0.064 0.000 0.721 72 K HN 0.592 nan 8.250 nan 0.000 0.447 73 N N -1.281 117.489 118.700 0.116 0.000 2.332 73 N HA 0.180 4.920 4.740 -0.000 0.000 0.190 73 N C -0.897 174.765 175.510 0.252 0.000 1.117 73 N CA -0.083 53.085 53.050 0.197 0.000 0.883 73 N CB 0.992 39.575 38.487 0.160 0.000 1.089 73 N HN -0.021 nan 8.380 nan 0.000 0.480 74 I N 1.388 122.061 120.570 0.173 0.000 2.410 74 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 74 I C -0.749 175.449 176.117 0.136 0.000 1.009 74 I CA -0.376 61.029 61.300 0.175 0.000 1.111 74 I CB 1.243 39.308 38.000 0.108 0.000 1.262 74 I HN 0.079 nan 8.210 nan 0.000 0.443 75 Q N 5.727 125.646 119.800 0.199 0.000 2.289 75 Q HA 0.367 4.707 4.340 -0.000 0.000 0.270 75 Q C -0.404 175.690 176.000 0.158 0.000 1.038 75 Q CA -0.451 55.426 55.803 0.123 0.000 0.812 75 Q CB 1.617 30.366 28.738 0.018 0.000 1.300 75 Q HN 0.577 nan 8.270 nan 0.000 0.427 76 N N 2.228 120.981 118.700 0.089 0.000 2.708 76 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 76 N C 0.446 176.001 175.510 0.076 0.000 1.097 76 N CA 1.571 54.666 53.050 0.075 0.000 0.710 76 N CB -1.192 37.342 38.487 0.078 0.000 1.032 76 N HN 1.091 nan 8.380 nan 0.000 0.551 77 G N -1.510 107.336 108.800 0.078 0.000 2.168 77 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.263 77 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.263 77 G C 0.060 175.007 174.900 0.078 0.000 0.977 77 G CA 0.595 45.735 45.100 0.067 0.000 0.659 77 G HN 0.540 nan 8.290 nan 0.000 0.533 78 N N 0.275 119.041 118.700 0.110 0.000 2.443 78 N HA 0.758 5.498 4.740 -0.000 0.000 0.293 78 N C 0.164 175.745 175.510 0.119 0.000 1.159 78 N CA 0.306 53.402 53.050 0.076 0.000 0.904 78 N CB 1.768 40.270 38.487 0.026 0.000 1.214 78 N HN 0.637 nan 8.380 nan 0.000 0.513 79 A N 0.688 123.518 122.820 0.017 0.000 2.306 79 A HA 0.752 5.072 4.320 -0.000 0.000 0.330 79 A C -1.473 176.056 177.584 -0.091 0.000 1.146 79 A CA -0.333 51.760 52.037 0.094 0.000 0.827 79 A CB 0.458 19.535 19.000 0.128 0.000 1.178 79 A HN 0.606 nan 8.150 nan 0.000 0.490 80 Y N -0.226 120.159 120.300 0.142 0.000 2.470 80 Y HA 0.634 5.184 4.550 -0.000 0.000 0.341 80 Y C -0.359 175.660 175.900 0.199 0.000 1.021 80 Y CA -0.502 57.718 58.100 0.200 0.000 1.025 80 Y CB 2.179 40.775 38.460 0.228 0.000 1.266 80 Y HN 0.524 nan 8.280 nan 0.000 0.448 81 I N 2.608 123.356 120.570 0.297 0.000 2.534 81 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 81 I C -1.389 174.587 176.117 -0.235 0.000 1.077 81 I CA -0.754 60.581 61.300 0.058 0.000 1.051 81 I CB 2.039 40.028 38.000 -0.019 0.000 1.234 81 I HN 0.523 nan 8.210 nan 0.000 0.425 82 D N 6.302 126.430 120.400 -0.454 0.000 2.329 82 D HA 0.310 4.950 4.640 -0.000 0.000 0.232 82 D C 0.863 176.954 176.300 -0.349 0.000 1.088 82 D CA -0.252 53.240 54.000 -0.847 0.000 0.835 82 D CB 1.578 41.917 40.800 -0.768 0.000 1.078 82 D HN 0.434 nan 8.370 nan 0.000 0.495 83 L N 3.634 124.687 121.223 -0.284 0.000 2.265 83 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 83 L C 1.916 178.730 176.870 -0.093 0.000 1.117 83 L CA 0.757 55.499 54.840 -0.164 0.000 0.782 83 L CB -0.489 41.489 42.059 -0.135 0.000 0.914 83 L HN 0.570 nan 8.230 nan 0.000 0.441 84 Y N 1.463 121.658 120.300 -0.175 0.000 2.128 84 Y HA -0.330 4.220 4.550 -0.000 0.000 0.284 84 Y C 2.251 178.094 175.900 -0.095 0.000 1.154 84 Y CA 2.021 60.053 58.100 -0.112 0.000 1.149 84 Y CB -0.052 38.352 38.460 -0.094 0.000 0.976 84 Y HN 0.221 nan 8.280 nan 0.000 0.505 85 D N -0.497 119.857 120.400 -0.076 0.000 2.117 85 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 85 D C 2.409 178.620 176.300 -0.148 0.000 0.982 85 D CA 1.581 55.510 54.000 -0.118 0.000 0.828 85 D CB -0.517 40.270 40.800 -0.022 0.000 0.967 85 D HN 0.330 nan 8.370 nan 0.000 0.464 86 V N 1.281 121.114 119.914 -0.135 0.000 2.287 86 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 86 V C 2.268 178.285 176.094 -0.129 0.000 1.053 86 V CA 1.573 63.801 62.300 -0.120 0.000 1.027 86 V CB -0.392 31.351 31.823 -0.135 0.000 0.646 86 V HN 0.202 nan 8.190 nan 0.000 0.447 87 K N -0.191 120.112 120.400 -0.162 0.000 2.280 87 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 87 K C 1.748 178.244 176.600 -0.174 0.000 1.047 87 K CA 1.020 57.214 56.287 -0.155 0.000 0.942 87 K CB -0.198 32.211 32.500 -0.152 0.000 0.739 87 K HN 0.416 nan 8.250 nan 0.000 0.457 88 L N 0.169 121.251 121.223 -0.235 0.000 2.627 88 L HA 0.091 4.431 4.340 -0.000 0.000 0.233 88 L C 0.956 177.757 176.870 -0.115 0.000 1.144 88 L CA 0.112 54.832 54.840 -0.200 0.000 0.892 88 L CB -0.304 41.588 42.059 -0.278 0.000 1.039 88 L HN 0.321 nan 8.230 nan 0.000 0.442 89 G N 0.889 109.634 108.800 -0.091 0.000 2.225 89 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.267 89 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.267 89 G C 0.901 175.781 174.900 -0.033 0.000 1.024 89 G CA 0.609 45.681 45.100 -0.047 0.000 0.784 89 G HN 0.445 nan 8.290 nan 0.000 0.507 90 K N -0.931 119.441 120.400 -0.047 0.000 2.426 90 K HA 0.221 4.541 4.320 -0.000 0.000 0.193 90 K C 0.729 177.327 176.600 -0.002 0.000 1.028 90 K CA 0.257 56.530 56.287 -0.023 0.000 1.047 90 K CB 0.414 32.897 32.500 -0.028 0.000 0.821 90 K HN 0.367 nan 8.250 nan 0.000 0.513 91 I N 1.715 122.282 120.570 -0.005 0.000 2.355 91 I HA 0.122 4.292 4.170 -0.000 0.000 0.288 91 I C -0.726 175.405 176.117 0.023 0.000 0.999 91 I CA -0.955 60.351 61.300 0.009 0.000 1.163 91 I CB 1.224 39.221 38.000 -0.005 0.000 1.316 91 I HN -0.087 nan 8.210 nan 0.000 0.454 92 D N 9.048 129.469 120.400 0.034 0.000 2.461 92 D HA 0.403 5.043 4.640 -0.000 0.000 0.240 92 D C -1.952 174.364 176.300 0.027 0.000 1.094 92 D CA -2.109 51.922 54.000 0.051 0.000 0.868 92 D CB 2.308 43.153 40.800 0.076 0.000 1.062 92 D HN 0.101 nan 8.370 nan 0.000 0.530 93 P HA -0.073 nan 4.420 nan 0.000 0.219 93 P C 1.621 179.022 177.300 0.168 0.000 1.146 93 P CA 0.726 63.764 63.100 -0.103 0.000 0.808 93 P CB 0.297 31.550 31.700 -0.745 0.000 0.779 94 L N -0.969 120.382 121.223 0.214 0.000 2.265 94 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 94 L C 2.162 179.092 176.870 0.100 0.000 1.117 94 L CA 1.301 56.290 54.840 0.248 0.000 0.782 94 L CB -0.802 41.411 42.059 0.257 0.000 0.914 94 L HN 0.072 nan 8.230 nan 0.000 0.441 95 Q N -0.231 119.618 119.800 0.080 0.000 2.472 95 Q HA -0.014 4.326 4.340 -0.000 0.000 0.208 95 Q C 1.814 177.824 176.000 0.017 0.000 0.958 95 Q CA 0.498 56.326 55.803 0.042 0.000 0.932 95 Q CB 0.188 28.953 28.738 0.045 0.000 1.007 95 Q HN 0.576 nan 8.270 nan 0.000 0.508 96 L N 0.635 121.868 121.223 0.017 0.000 2.592 96 L HA 0.216 4.556 4.340 -0.000 0.000 0.227 96 L C 0.624 177.419 176.870 -0.124 0.000 1.127 96 L CA -0.020 54.819 54.840 -0.002 0.000 0.884 96 L CB -0.069 42.045 42.059 0.093 0.000 1.065 96 L HN 0.200 nan 8.230 nan 0.000 0.457 97 I N -4.187 116.253 120.570 -0.216 0.000 2.892 97 I HA 0.601 4.771 4.170 -0.000 0.000 0.306 97 I C -0.642 175.382 176.117 -0.154 0.000 1.078 97 I CA -1.012 60.113 61.300 -0.291 0.000 1.032 97 I CB 2.217 39.844 38.000 -0.623 0.000 1.229 97 I HN -0.422 nan 8.210 nan 0.000 0.435 98 V N 4.952 124.792 119.914 -0.123 0.000 2.417 98 V HA 0.493 4.613 4.120 -0.000 0.000 0.291 98 V C -0.133 175.924 176.094 -0.061 0.000 1.024 98 V CA -0.438 61.822 62.300 -0.067 0.000 0.861 98 V CB 1.487 33.283 31.823 -0.045 0.000 0.985 98 V HN 0.538 nan 8.190 nan 0.000 0.436 99 L N 3.765 124.973 121.223 -0.025 0.000 2.329 99 L HA 0.520 4.860 4.340 -0.000 0.000 0.279 99 L C 0.445 177.337 176.870 0.037 0.000 1.014 99 L CA -0.508 54.335 54.840 0.005 0.000 0.814 99 L CB 1.955 44.044 42.059 0.050 0.000 1.257 99 L HN 0.616 nan 8.230 nan 0.000 0.424 100 E N 2.103 122.332 120.200 0.048 0.000 2.415 100 E HA -0.015 4.335 4.350 -0.000 0.000 0.262 100 E C -0.233 176.480 176.600 0.188 0.000 1.038 100 E CA -0.187 56.276 56.400 0.104 0.000 0.921 100 E CB 0.603 30.355 29.700 0.087 0.000 0.950 100 E HN 0.364 nan 8.360 nan 0.000 0.438 101 Q N 1.035 120.908 119.800 0.121 0.000 2.315 101 Q HA -0.053 4.287 4.340 -0.000 0.000 0.289 101 Q C 0.598 176.619 176.000 0.036 0.000 1.044 101 Q CA 1.404 57.248 55.803 0.068 0.000 0.920 101 Q CB 0.710 29.466 28.738 0.030 0.000 1.214 101 Q HN 0.867 nan 8.270 nan 0.000 0.392 102 G N 3.264 112.015 108.800 -0.081 0.000 2.175 102 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 102 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 102 G C -0.347 174.202 174.900 -0.585 0.000 0.982 102 G CA 0.058 44.962 45.100 -0.327 0.000 0.641 102 G HN 0.509 nan 8.290 nan 0.000 0.527 103 F N 1.116 121.046 119.950 -0.033 0.000 2.546 103 F HA 0.717 5.244 4.527 -0.000 0.000 0.320 103 F C 0.720 176.541 175.800 0.034 0.000 1.076 103 F CA 0.026 58.016 58.000 -0.017 0.000 0.928 103 F CB 2.356 41.309 39.000 -0.078 0.000 1.189 103 F HN 0.215 nan 8.300 nan 0.000 0.465 104 T N -0.505 114.218 114.554 0.281 0.000 2.926 104 T HA 0.928 5.278 4.350 -0.000 0.000 0.289 104 T C -0.941 173.951 174.700 0.319 0.000 1.054 104 T CA -0.968 61.274 62.100 0.237 0.000 1.015 104 T CB 1.914 70.885 68.868 0.172 0.000 1.167 104 T HN 0.857 nan 8.240 nan 0.000 0.526 105 A N 0.974 123.963 122.820 0.282 0.000 2.414 105 A HA 0.810 5.130 4.320 -0.000 0.000 0.306 105 A C -0.706 177.076 177.584 0.329 0.000 1.054 105 A CA -0.998 51.238 52.037 0.332 0.000 0.724 105 A CB 1.644 20.814 19.000 0.284 0.000 1.267 105 A HN 1.010 nan 8.150 nan 0.000 0.418 106 K N 1.627 122.243 120.400 0.359 0.000 2.426 106 K HA 0.592 4.912 4.320 -0.000 0.000 0.254 106 K C -1.187 175.470 176.600 0.094 0.000 0.936 106 K CA -0.588 55.796 56.287 0.162 0.000 0.801 106 K CB 0.965 33.530 32.500 0.109 0.000 1.139 106 K HN 0.756 nan 8.250 nan 0.000 0.424 107 Y N 0.931 121.206 120.300 -0.043 0.000 2.335 107 Y HA 0.690 5.240 4.550 -0.000 0.000 0.323 107 Y C -0.832 174.881 175.900 -0.311 0.000 1.224 107 Y CA -1.091 56.798 58.100 -0.353 0.000 1.241 107 Y CB 1.109 39.214 38.460 -0.592 0.000 1.235 107 Y HN 0.063 nan 8.280 nan 0.000 0.492 108 V N 3.754 123.548 119.914 -0.200 0.000 2.668 108 V HA 0.327 4.447 4.120 -0.000 0.000 0.304 108 V C -0.961 175.066 176.094 -0.112 0.000 1.071 108 V CA -1.110 61.142 62.300 -0.081 0.000 0.894 108 V CB 1.371 33.175 31.823 -0.033 0.000 1.008 108 V HN 0.757 nan 8.190 nan 0.000 0.425 109 F N 2.975 123.073 119.950 0.247 0.000 2.397 109 F HA 0.796 5.323 4.527 -0.000 0.000 0.331 109 F C 0.389 176.319 175.800 0.217 0.000 1.090 109 F CA -0.463 57.665 58.000 0.214 0.000 1.065 109 F CB 1.629 40.792 39.000 0.272 0.000 1.184 109 F HN 0.403 nan 8.300 nan 0.000 0.499 110 R N 2.660 123.351 120.500 0.319 0.000 2.480 110 R HA 0.419 4.759 4.340 -0.000 0.000 0.306 110 R C -1.643 174.712 176.300 0.092 0.000 0.958 110 R CA -0.542 55.608 56.100 0.083 0.000 0.861 110 R CB 1.424 31.723 30.300 -0.002 0.000 1.171 110 R HN 0.764 nan 8.270 nan 0.000 0.445 111 Q N 3.462 123.291 119.800 0.048 0.000 2.268 111 Q HA 0.480 4.820 4.340 -0.000 0.000 0.266 111 Q C -0.088 175.921 176.000 0.016 0.000 1.006 111 Q CA -0.002 55.849 55.803 0.080 0.000 0.824 111 Q CB 1.641 30.498 28.738 0.198 0.000 1.306 111 Q HN 0.860 nan 8.270 nan 0.000 0.424 112 G N 1.917 110.712 108.800 -0.008 0.000 2.591 112 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.298 112 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.298 112 G C 0.446 175.290 174.900 -0.093 0.000 1.195 112 G CA 0.663 45.744 45.100 -0.031 0.000 0.989 112 G HN 1.060 nan 8.290 nan 0.000 0.551 113 T N -1.415 113.077 114.554 -0.104 0.000 3.214 113 T HA 0.586 4.936 4.350 -0.000 0.000 0.264 113 T C 0.448 175.007 174.700 -0.235 0.000 1.012 113 T CA 0.693 62.703 62.100 -0.151 0.000 0.901 113 T CB 0.207 69.021 68.868 -0.090 0.000 1.070 113 T HN 0.571 nan 8.240 nan 0.000 0.561 114 K N 0.940 121.155 120.400 -0.307 0.000 2.375 114 K HA 0.482 4.801 4.320 -0.000 0.000 0.249 114 K C -1.517 174.709 176.600 -0.624 0.000 0.942 114 K CA -0.770 55.245 56.287 -0.454 0.000 0.806 114 K CB 2.036 34.229 32.500 -0.513 0.000 1.227 114 K HN 0.152 nan 8.250 nan 0.000 0.430 115 Y N 0.703 120.773 120.300 -0.384 0.000 2.352 115 Y HA 0.326 4.876 4.550 -0.000 0.000 0.326 115 Y C -0.422 175.212 175.900 -0.444 0.000 1.166 115 Y CA -0.244 57.686 58.100 -0.284 0.000 1.182 115 Y CB 1.002 39.390 38.460 -0.119 0.000 1.216 115 Y HN 0.383 nan 8.280 nan 0.000 0.474 116 Y N -0.535 119.961 120.300 0.325 0.000 2.373 116 Y HA 0.443 4.993 4.550 -0.000 0.000 0.336 116 Y C 0.751 176.833 175.900 0.302 0.000 0.979 116 Y CA -0.997 57.272 58.100 0.282 0.000 1.080 116 Y CB 2.235 40.869 38.460 0.290 0.000 1.190 116 Y HN 0.806 nan 8.280 nan 0.000 0.446 117 G N 0.567 109.557 108.800 0.316 0.000 3.088 117 G HA2 0.003 3.963 3.960 -0.000 0.000 0.217 117 G HA3 0.003 3.963 3.960 -0.000 0.000 0.217 117 G C -0.599 174.347 174.900 0.076 0.000 1.159 117 G CA 0.220 45.371 45.100 0.084 0.000 0.760 117 G HN 0.494 nan 8.290 nan 0.000 0.550 118 D N -0.299 120.307 120.400 0.344 0.000 2.620 118 D HA 0.194 4.834 4.640 -0.000 0.000 0.252 118 D C 1.081 177.643 176.300 0.438 0.000 1.207 118 D CA -0.691 53.525 54.000 0.359 0.000 0.884 118 D CB 1.922 42.835 40.800 0.187 0.000 1.262 118 D HN -0.179 nan 8.370 nan 0.000 0.552 119 V N 3.816 124.066 119.914 0.561 0.000 2.453 119 V HA -0.237 3.883 4.120 -0.000 0.000 0.252 119 V C 2.012 178.096 176.094 -0.017 0.000 1.068 119 V CA 3.135 65.580 62.300 0.242 0.000 1.070 119 V CB -0.461 31.463 31.823 0.168 0.000 0.664 119 V HN 0.720 nan 8.190 nan 0.000 0.461 120 S N -0.844 114.877 115.700 0.037 0.000 2.469 120 S HA -0.257 4.213 4.470 -0.000 0.000 0.238 120 S C 1.688 176.232 174.600 -0.094 0.000 0.998 120 S CA 1.608 59.788 58.200 -0.034 0.000 0.957 120 S CB -0.491 62.711 63.200 0.004 0.000 0.764 120 S HN 0.823 nan 8.310 nan 0.000 0.514 121 Q N 0.368 120.098 119.800 -0.116 0.000 2.432 121 Q HA 0.282 4.622 4.340 -0.000 0.000 0.205 121 Q C 0.045 175.718 176.000 -0.544 0.000 0.945 121 Q CA 0.092 55.744 55.803 -0.252 0.000 0.924 121 Q CB -0.197 28.445 28.738 -0.160 0.000 1.016 121 Q HN 0.566 nan 8.270 nan 0.000 0.503 122 L N 1.880 122.789 121.223 -0.524 0.000 2.462 122 L HA -0.027 4.313 4.340 -0.000 0.000 0.272 122 L C 0.968 177.634 176.870 -0.340 0.000 1.166 122 L CA 0.251 54.762 54.840 -0.548 0.000 0.880 122 L CB 0.443 42.184 42.059 -0.531 0.000 1.142 122 L HN 0.208 nan 8.230 nan 0.000 0.473 123 Q N 1.065 120.695 119.800 -0.284 0.000 2.089 123 Q HA 0.234 4.574 4.340 -0.000 0.000 0.227 123 Q C -0.382 175.551 176.000 -0.111 0.000 0.774 123 Q CA 0.093 55.796 55.803 -0.166 0.000 0.960 123 Q CB 1.628 30.286 28.738 -0.132 0.000 1.179 123 Q HN 0.609 nan 8.270 nan 0.000 0.460 124 S N 1.152 116.785 115.700 -0.111 0.000 2.513 124 S HA 0.532 5.002 4.470 -0.000 0.000 0.299 124 S C -0.008 174.560 174.600 -0.054 0.000 1.087 124 S CA -0.528 57.638 58.200 -0.058 0.000 1.012 124 S CB 2.080 65.263 63.200 -0.029 0.000 1.044 124 S HN 0.262 nan 8.310 nan 0.000 0.485 125 T N -0.227 114.314 114.554 -0.021 0.000 2.874 125 T HA 0.874 5.224 4.350 -0.000 0.000 0.281 125 T C 0.572 175.281 174.700 0.014 0.000 0.994 125 T CA 0.088 62.191 62.100 0.004 0.000 1.015 125 T CB 1.012 69.904 68.868 0.039 0.000 1.028 125 T HN 1.314 nan 8.240 nan 0.000 0.523 126 G N 0.295 109.112 108.800 0.029 0.000 2.331 126 G HA2 0.132 4.092 3.960 -0.000 0.000 0.402 126 G HA3 0.132 4.092 3.960 -0.000 0.000 0.402 126 G C -1.046 173.862 174.900 0.013 0.000 1.275 126 G CA -0.898 44.215 45.100 0.022 0.000 1.003 126 G HN 0.858 nan 8.290 nan 0.000 0.500 127 R N 0.196 120.700 120.500 0.006 0.000 2.490 127 R HA 0.710 5.050 4.340 -0.000 0.000 0.278 127 R C 0.335 176.641 176.300 0.010 0.000 1.069 127 R CA 0.571 56.670 56.100 -0.003 0.000 1.080 127 R CB 0.861 31.158 30.300 -0.006 0.000 1.030 127 R HN 1.748 nan 8.270 nan 0.000 0.491 128 A N 1.589 124.420 122.820 0.019 0.000 2.524 128 A HA 0.538 4.858 4.320 -0.000 0.000 0.303 128 A C -1.410 176.217 177.584 0.071 0.000 1.195 128 A CA -0.455 51.615 52.037 0.055 0.000 0.651 128 A CB 1.313 20.360 19.000 0.078 0.000 1.323 128 A HN 0.757 nan 8.150 nan 0.000 0.479 129 S N -0.963 114.811 115.700 0.123 0.000 2.599 129 S HA 0.777 5.247 4.470 -0.000 0.000 0.287 129 S C -1.442 173.262 174.600 0.175 0.000 1.105 129 S CA -0.549 57.718 58.200 0.113 0.000 0.899 129 S CB 1.568 64.812 63.200 0.073 0.000 1.100 129 S HN 2.052 nan 8.310 nan 0.000 0.482 130 L N 1.456 122.722 121.223 0.072 0.000 2.381 130 L HA 0.802 5.142 4.340 -0.000 0.000 0.274 130 L C -0.997 175.766 176.870 -0.178 0.000 0.988 130 L CA 0.229 55.000 54.840 -0.115 0.000 0.824 130 L CB 1.753 43.764 42.059 -0.081 0.000 1.263 130 L HN 0.937 nan 8.230 nan 0.000 0.410 131 T N 4.326 118.699 114.554 -0.302 0.000 2.861 131 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 131 T C -1.344 173.142 174.700 -0.356 0.000 1.003 131 T CA -0.132 61.855 62.100 -0.189 0.000 0.977 131 T CB 0.958 69.787 68.868 -0.064 0.000 0.996 131 T HN 0.312 nan 8.240 nan 0.000 0.448 132 Y N 2.326 122.623 120.300 -0.006 0.000 2.342 132 Y HA 0.403 4.953 4.550 -0.000 0.000 0.338 132 Y C 0.638 176.523 175.900 -0.024 0.000 0.965 132 Y CA -1.051 57.059 58.100 0.017 0.000 1.159 132 Y CB 0.895 39.368 38.460 0.021 0.000 1.157 132 Y HN 0.448 nan 8.280 nan 0.000 0.486 133 N N 4.058 122.809 118.700 0.084 0.000 2.455 133 N HA 0.322 5.062 4.740 -0.000 0.000 0.280 133 N C -0.858 174.521 175.510 -0.218 0.000 1.055 133 N CA -0.261 52.722 53.050 -0.112 0.000 0.961 133 N CB 1.293 39.727 38.487 -0.089 0.000 1.121 133 N HN 0.418 nan 8.380 nan 0.000 0.476 134 I N 2.883 123.226 120.570 -0.379 0.000 2.377 134 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 134 I C -0.265 175.604 176.117 -0.413 0.000 0.987 134 I CA -0.549 60.637 61.300 -0.191 0.000 1.185 134 I CB 0.204 38.170 38.000 -0.056 0.000 1.341 134 I HN 0.258 nan 8.210 nan 0.000 0.455 135 F N 2.584 122.667 119.950 0.222 0.000 2.551 135 F HA 0.671 5.198 4.527 -0.000 0.000 0.316 135 F C 0.953 176.900 175.800 0.246 0.000 1.089 135 F CA -0.641 57.481 58.000 0.203 0.000 0.915 135 F CB 1.952 41.013 39.000 0.101 0.000 1.186 135 F HN 0.522 nan 8.300 nan 0.000 0.456 136 G N 0.900 109.900 108.800 0.334 0.000 2.621 136 G HA2 0.184 4.144 3.960 -0.000 0.000 0.271 136 G HA3 0.184 4.144 3.960 -0.000 0.000 0.271 136 G C 0.497 175.382 174.900 -0.025 0.000 1.236 136 G CA -0.404 44.699 45.100 0.005 0.000 0.958 136 G HN 0.806 nan 8.290 nan 0.000 0.512 137 E N -0.216 119.890 120.200 -0.157 0.000 2.267 137 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 137 E C 1.552 178.128 176.600 -0.040 0.000 0.998 137 E CA 1.282 57.621 56.400 -0.101 0.000 0.830 137 E CB 0.109 29.729 29.700 -0.133 0.000 0.751 137 E HN 0.629 nan 8.360 nan 0.000 0.491 138 D N -1.023 119.370 120.400 -0.011 0.000 2.349 138 D HA 0.017 4.657 4.640 -0.000 0.000 0.224 138 D C 1.269 177.582 176.300 0.022 0.000 1.029 138 D CA 0.722 54.725 54.000 0.006 0.000 0.879 138 D CB 0.117 40.928 40.800 0.018 0.000 0.906 138 D HN 0.180 nan 8.370 nan 0.000 0.528 139 G N -0.276 108.551 108.800 0.046 0.000 2.176 139 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 139 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 139 G C 0.017 175.000 174.900 0.138 0.000 0.979 139 G CA 0.312 45.417 45.100 0.010 0.000 0.641 139 G HN 0.408 nan 8.290 nan 0.000 0.530 140 L N 1.009 122.371 121.223 0.231 0.000 2.360 140 L HA 0.502 4.842 4.340 -0.000 0.000 0.271 140 L C -1.845 175.271 176.870 0.410 0.000 1.057 140 L CA -2.502 52.515 54.840 0.294 0.000 0.803 140 L CB 1.201 43.353 42.059 0.156 0.000 1.207 140 L HN -0.164 nan 8.230 nan 0.000 0.445 141 P HA -0.075 nan 4.420 nan 0.000 0.265 141 P C -0.800 176.557 177.300 0.094 0.000 1.187 141 P CA 0.142 63.215 63.100 -0.045 0.000 0.766 141 P CB 0.182 31.813 31.700 -0.115 0.000 0.820 142 H N 2.516 121.576 119.070 -0.016 0.000 2.848 142 H HA 0.182 4.738 4.556 -0.000 0.000 0.317 142 H C -0.783 174.535 175.328 -0.016 0.000 1.046 142 H CA -0.422 55.668 56.048 0.071 0.000 1.470 142 H CB 0.499 30.299 29.762 0.063 0.000 1.483 142 H HN 0.080 nan 8.280 nan 0.000 0.548 143 V N 6.953 126.750 119.914 -0.195 0.000 2.394 143 V HA 0.142 4.262 4.120 -0.000 0.000 0.282 143 V C 0.140 175.926 176.094 -0.513 0.000 1.031 143 V CA -0.728 61.396 62.300 -0.293 0.000 0.881 143 V CB 1.448 33.209 31.823 -0.103 0.000 0.982 143 V HN 0.784 nan 8.190 nan 0.000 0.451 144 K N 2.194 122.300 120.400 -0.490 0.000 2.120 144 K HA 0.288 4.608 4.320 -0.000 0.000 0.245 144 K C 1.312 177.816 176.600 -0.160 0.000 1.024 144 K CA -0.329 55.725 56.287 -0.388 0.000 0.906 144 K CB 0.419 32.757 32.500 -0.271 0.000 1.051 144 K HN 0.661 nan 8.250 nan 0.000 0.491 145 T N 1.400 115.906 114.554 -0.079 0.000 2.685 145 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 145 T C 1.193 175.869 174.700 -0.041 0.000 1.034 145 T CA 2.109 64.190 62.100 -0.032 0.000 1.149 145 T CB -0.412 68.449 68.868 -0.011 0.000 0.860 145 T HN 0.770 nan 8.240 nan 0.000 0.449 146 D N 0.637 121.004 120.400 -0.055 0.000 2.363 146 D HA 0.164 4.804 4.640 -0.000 0.000 0.226 146 D C 1.416 177.687 176.300 -0.049 0.000 1.020 146 D CA 0.754 54.727 54.000 -0.046 0.000 0.892 146 D CB -0.849 39.924 40.800 -0.044 0.000 0.900 146 D HN 0.515 nan 8.370 nan 0.000 0.531 147 G N -0.340 108.423 108.800 -0.062 0.000 2.141 147 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.242 147 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.242 147 G C -0.122 174.739 174.900 -0.065 0.000 0.982 147 G CA 0.081 45.148 45.100 -0.055 0.000 0.662 147 G HN 0.503 nan 8.290 nan 0.000 0.527 148 Q N -0.161 119.587 119.800 -0.087 0.000 2.306 148 Q HA 0.615 4.955 4.340 -0.000 0.000 0.265 148 Q C 0.483 176.404 176.000 -0.131 0.000 1.022 148 Q CA -1.191 54.559 55.803 -0.089 0.000 0.853 148 Q CB 1.854 30.547 28.738 -0.076 0.000 1.327 148 Q HN 0.218 nan 8.270 nan 0.000 0.449 149 I N 1.797 122.299 120.570 -0.113 0.000 2.710 149 I HA -0.083 4.087 4.170 -0.000 0.000 0.286 149 I C 0.406 176.430 176.117 -0.155 0.000 1.181 149 I CA 0.307 61.526 61.300 -0.136 0.000 1.430 149 I CB 0.030 37.969 38.000 -0.102 0.000 1.367 149 I HN 0.619 nan 8.210 nan 0.000 0.577 150 D N 7.826 128.106 120.400 -0.200 0.000 2.383 150 D HA 0.311 4.951 4.640 -0.000 0.000 0.245 150 D C -0.269 175.959 176.300 -0.121 0.000 1.263 150 D CA -0.082 53.821 54.000 -0.163 0.000 0.936 150 D CB -0.015 40.707 40.800 -0.131 0.000 1.053 150 D HN 0.426 nan 8.370 nan 0.000 0.507 151 I N 0.092 120.613 120.570 -0.083 0.000 2.689 151 I HA 0.598 4.768 4.170 -0.000 0.000 0.299 151 I C -1.129 174.988 176.117 0.001 0.000 1.059 151 I CA -1.095 60.178 61.300 -0.045 0.000 1.055 151 I CB 2.354 40.325 38.000 -0.048 0.000 1.243 151 I HN -0.151 nan 8.210 nan 0.000 0.425 152 V N 3.764 123.717 119.914 0.064 0.000 2.350 152 V HA 0.392 4.512 4.120 -0.000 0.000 0.285 152 V C 0.005 176.179 176.094 0.133 0.000 1.014 152 V CA -0.255 62.102 62.300 0.096 0.000 0.831 152 V CB 1.228 33.120 31.823 0.114 0.000 1.000 152 V HN 0.851 nan 8.190 nan 0.000 0.433 153 S N 4.059 119.805 115.700 0.077 0.000 2.480 153 S HA 0.735 5.205 4.470 -0.000 0.000 0.286 153 S C -0.292 174.352 174.600 0.073 0.000 1.180 153 S CA -0.577 57.660 58.200 0.062 0.000 1.075 153 S CB 1.724 64.946 63.200 0.036 0.000 0.996 153 S HN 0.482 nan 8.310 nan 0.000 0.487 154 V N 2.051 122.010 119.914 0.075 0.000 2.531 154 V HA 0.660 4.780 4.120 -0.000 0.000 0.301 154 V C 0.277 176.398 176.094 0.046 0.000 1.034 154 V CA -1.186 61.160 62.300 0.076 0.000 0.865 154 V CB 1.408 33.310 31.823 0.131 0.000 0.995 154 V HN 1.006 nan 8.190 nan 0.000 0.424 155 A N 4.403 127.236 122.820 0.023 0.000 2.498 155 A HA 0.596 4.916 4.320 -0.000 0.000 0.239 155 A C -0.653 176.909 177.584 -0.038 0.000 1.068 155 A CA 0.205 52.238 52.037 -0.006 0.000 0.766 155 A CB 0.237 19.223 19.000 -0.024 0.000 1.003 155 A HN 0.989 nan 8.150 nan 0.000 0.497 156 L N 2.050 123.248 121.223 -0.042 0.000 2.385 156 L HA 0.660 5.000 4.340 -0.000 0.000 0.273 156 L C -0.301 176.496 176.870 -0.122 0.000 0.990 156 L CA 0.220 55.027 54.840 -0.056 0.000 0.821 156 L CB 2.376 44.483 42.059 0.080 0.000 1.279 156 L HN 0.579 nan 8.230 nan 0.000 0.412 157 T N 6.301 120.711 114.554 -0.240 0.000 2.770 157 T HA 0.618 4.968 4.350 -0.000 0.000 0.283 157 T C -0.194 174.535 174.700 0.049 0.000 0.988 157 T CA -0.072 61.937 62.100 -0.152 0.000 0.957 157 T CB 0.534 69.181 68.868 -0.368 0.000 0.930 157 T HN 0.425 nan 8.240 nan 0.000 0.443 158 I N 4.793 125.406 120.570 0.072 0.000 2.359 158 I HA 0.548 4.718 4.170 -0.000 0.000 0.294 158 I C -0.490 175.743 176.117 0.193 0.000 0.987 158 I CA -0.982 60.367 61.300 0.081 0.000 1.225 158 I CB 0.974 38.947 38.000 -0.044 0.000 1.366 158 I HN 0.676 nan 8.210 nan 0.000 0.466 159 Y N 3.162 123.476 120.300 0.024 0.000 2.705 159 Y HA 0.770 5.320 4.550 -0.000 0.000 0.332 159 Y C -1.512 174.404 175.900 0.027 0.000 1.157 159 Y CA -1.534 56.585 58.100 0.032 0.000 1.091 159 Y CB 1.286 39.785 38.460 0.065 0.000 1.301 159 Y HN 0.368 nan 8.280 nan 0.000 0.488 160 D N 0.085 120.533 120.400 0.080 0.000 2.616 160 D HA 0.212 4.852 4.640 -0.000 0.000 0.238 160 D C -0.416 175.924 176.300 0.066 0.000 1.354 160 D CA -0.097 53.888 54.000 -0.025 0.000 0.970 160 D CB 1.746 42.545 40.800 -0.001 0.000 1.369 160 D HN 0.716 nan 8.370 nan 0.000 0.585 161 S N 1.285 117.004 115.700 0.032 0.000 2.631 161 S HA -0.012 4.458 4.470 -0.000 0.000 0.217 161 S C 1.480 176.024 174.600 -0.092 0.000 0.958 161 S CA 0.178 58.382 58.200 0.006 0.000 0.920 161 S CB 0.036 63.225 63.200 -0.019 0.000 0.776 161 S HN 0.381 nan 8.310 nan 0.000 0.517 162 T N 2.940 117.490 114.554 -0.007 0.000 2.635 162 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 162 T C 1.855 176.549 174.700 -0.009 0.000 1.040 162 T CA 2.335 64.459 62.100 0.038 0.000 1.156 162 T CB -0.941 68.009 68.868 0.137 0.000 0.863 162 T HN 0.580 nan 8.240 nan 0.000 0.430 163 T N 2.137 116.692 114.554 0.001 0.000 2.777 163 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 163 T C 1.904 176.591 174.700 -0.023 0.000 1.040 163 T CA 0.745 62.843 62.100 -0.003 0.000 1.141 163 T CB -0.457 68.415 68.868 0.006 0.000 0.868 163 T HN 0.130 nan 8.240 nan 0.000 0.444 164 L N 1.520 122.724 121.223 -0.031 0.000 2.013 164 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 164 L C 2.392 179.218 176.870 -0.073 0.000 1.073 164 L CA 1.807 56.620 54.840 -0.044 0.000 0.753 164 L CB -0.448 41.588 42.059 -0.038 0.000 0.890 164 L HN 0.074 nan 8.230 nan 0.000 0.432 165 R N -0.588 119.837 120.500 -0.125 0.000 2.092 165 R HA -0.133 4.207 4.340 -0.000 0.000 0.231 165 R C 1.951 178.201 176.300 -0.082 0.000 1.119 165 R CA 1.369 57.372 56.100 -0.160 0.000 0.970 165 R CB -0.451 29.638 30.300 -0.352 0.000 0.864 165 R HN 0.451 nan 8.270 nan 0.000 0.440 166 D N 0.492 120.863 120.400 -0.048 0.000 2.097 166 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 166 D C 1.736 178.027 176.300 -0.015 0.000 0.989 166 D CA 1.184 55.176 54.000 -0.013 0.000 0.827 166 D CB -0.075 40.727 40.800 0.003 0.000 0.966 166 D HN -0.060 nan 8.370 nan 0.000 0.456 167 K N 0.880 121.267 120.400 -0.021 0.000 2.032 167 K HA -0.066 4.254 4.320 -0.000 0.000 0.209 167 K C 2.101 178.685 176.600 -0.026 0.000 1.048 167 K CA 0.813 57.088 56.287 -0.020 0.000 0.927 167 K CB -0.587 31.900 32.500 -0.022 0.000 0.712 167 K HN 0.140 nan 8.250 nan 0.000 0.441 168 I N 0.806 121.355 120.570 -0.036 0.000 2.208 168 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 168 I C 2.016 178.116 176.117 -0.028 0.000 1.097 168 I CA 1.275 62.552 61.300 -0.039 0.000 1.363 168 I CB -0.246 37.724 38.000 -0.050 0.000 1.051 168 I HN 0.221 nan 8.210 nan 0.000 0.413 169 E N 0.694 120.882 120.200 -0.022 0.000 2.150 169 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 169 E C 2.020 178.620 176.600 0.000 0.000 0.985 169 E CA 1.035 57.430 56.400 -0.008 0.000 0.814 169 E CB -0.187 29.514 29.700 0.001 0.000 0.752 169 E HN 0.572 nan 8.360 nan 0.000 0.466 170 E N 0.270 120.469 120.200 -0.000 0.000 2.072 170 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 170 E C 2.175 178.778 176.600 0.006 0.000 0.985 170 E CA 1.078 57.483 56.400 0.008 0.000 0.801 170 E CB 0.065 29.770 29.700 0.008 0.000 0.750 170 E HN 0.022 nan 8.360 nan 0.000 0.452 171 V N 1.059 120.965 119.914 -0.013 0.000 2.427 171 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 171 V C 2.368 178.443 176.094 -0.033 0.000 1.051 171 V CA 1.640 63.919 62.300 -0.034 0.000 1.048 171 V CB -0.469 31.319 31.823 -0.057 0.000 0.666 171 V HN 0.176 nan 8.190 nan 0.000 0.456 172 R N -0.041 120.447 120.500 -0.021 0.000 2.083 172 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 172 R C 2.423 178.732 176.300 0.015 0.000 1.137 172 R CA 2.234 58.327 56.100 -0.011 0.000 0.951 172 R CB -0.486 29.809 30.300 -0.007 0.000 0.851 172 R HN 0.512 nan 8.270 nan 0.000 0.434 173 T N 0.693 115.262 114.554 0.026 0.000 2.708 173 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 173 T C 1.494 176.245 174.700 0.085 0.000 1.037 173 T CA 1.574 63.703 62.100 0.047 0.000 1.146 173 T CB -0.469 68.424 68.868 0.041 0.000 0.865 173 T HN 0.339 nan 8.240 nan 0.000 0.435 174 N N 1.676 120.431 118.700 0.091 0.000 2.043 174 N HA -0.082 4.658 4.740 -0.000 0.000 0.193 174 N C 1.948 177.605 175.510 0.245 0.000 1.037 174 N CA 1.868 55.027 53.050 0.182 0.000 0.851 174 N CB -0.632 37.934 38.487 0.132 0.000 1.027 174 N HN 0.358 nan 8.380 nan 0.000 0.422 175 A N 0.230 123.074 122.820 0.039 0.000 1.978 175 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 175 A C 1.879 179.556 177.584 0.155 0.000 1.170 175 A CA 1.370 53.378 52.037 -0.048 0.000 0.636 175 A CB -0.561 18.369 19.000 -0.117 0.000 0.810 175 A HN 0.411 nan 8.150 nan 0.000 0.448 176 N N 0.630 119.414 118.700 0.140 0.000 2.515 176 N HA -0.056 4.684 4.740 -0.000 0.000 0.185 176 N C -0.030 175.572 175.510 0.154 0.000 1.109 176 N CA 0.305 53.430 53.050 0.125 0.000 0.903 176 N CB -0.188 38.342 38.487 0.071 0.000 0.969 176 N HN 0.463 nan 8.380 nan 0.000 0.450 177 D N 1.747 122.289 120.400 0.236 0.000 2.450 177 D HA 0.004 4.644 4.640 -0.000 0.000 0.247 177 D C -1.524 174.830 176.300 0.090 0.000 1.162 177 D CA -1.438 52.642 54.000 0.133 0.000 0.879 177 D CB 1.472 42.330 40.800 0.096 0.000 1.163 177 D HN 0.085 nan 8.370 nan 0.000 0.472 178 P HA -0.134 nan 4.420 nan 0.000 0.231 178 P C 1.026 178.291 177.300 -0.058 0.000 1.158 178 P CA 0.817 63.921 63.100 0.007 0.000 0.763 178 P CB -0.085 31.611 31.700 -0.006 0.000 0.805 179 K N -1.144 119.138 120.400 -0.196 0.000 2.362 179 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 179 K C 0.223 176.647 176.600 -0.292 0.000 1.046 179 K CA 0.279 56.377 56.287 -0.315 0.000 0.952 179 K CB -0.437 31.763 32.500 -0.500 0.000 0.753 179 K HN 0.145 nan 8.250 nan 0.000 0.466 180 W N 3.213 124.512 121.300 -0.002 0.000 2.313 180 W HA 0.134 4.794 4.660 -0.000 0.000 0.328 180 W C 0.434 176.952 176.519 -0.003 0.000 1.197 180 W CA -1.048 56.297 57.345 -0.001 0.000 1.235 180 W CB 0.848 30.307 29.460 -0.001 0.000 1.158 180 W HN -0.059 nan 8.180 nan 0.000 0.578 181 T N -1.509 113.204 114.554 0.265 0.000 2.937 181 T HA -0.078 4.272 4.350 -0.000 0.000 0.316 181 T C 0.931 175.704 174.700 0.123 0.000 1.079 181 T CA -0.160 62.026 62.100 0.143 0.000 1.131 181 T CB 1.225 70.157 68.868 0.108 0.000 1.000 181 T HN 0.701 nan 8.240 nan 0.000 0.549 182 E N 0.934 121.181 120.200 0.077 0.000 2.110 182 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 182 E C 1.701 178.326 176.600 0.040 0.000 0.988 182 E CA 1.372 57.806 56.400 0.057 0.000 0.804 182 E CB 0.015 29.737 29.700 0.037 0.000 0.745 182 E HN 0.819 nan 8.360 nan 0.000 0.458 183 E N 0.175 120.396 120.200 0.036 0.000 2.077 183 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 183 E C 2.174 178.780 176.600 0.011 0.000 0.989 183 E CA 1.552 57.965 56.400 0.021 0.000 0.800 183 E CB -0.310 29.404 29.700 0.022 0.000 0.746 183 E HN 0.304 nan 8.360 nan 0.000 0.452 184 S N 0.576 116.288 115.700 0.019 0.000 2.368 184 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 184 S C 2.090 176.657 174.600 -0.055 0.000 1.029 184 S CA 1.060 59.249 58.200 -0.019 0.000 0.988 184 S CB -0.230 62.960 63.200 -0.017 0.000 0.838 184 S HN 0.196 nan 8.310 nan 0.000 0.462 185 R N 1.041 121.530 120.500 -0.019 0.000 2.096 185 R HA -0.126 4.214 4.340 -0.000 0.000 0.240 185 R C 2.163 178.443 176.300 -0.034 0.000 1.139 185 R CA 2.142 58.222 56.100 -0.032 0.000 0.952 185 R CB -1.129 29.195 30.300 0.039 0.000 0.854 185 R HN 0.491 nan 8.270 nan 0.000 0.436 186 T N 0.515 115.061 114.554 -0.014 0.000 2.746 186 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 186 T C 1.567 176.251 174.700 -0.026 0.000 1.039 186 T CA 1.588 63.680 62.100 -0.014 0.000 1.142 186 T CB -0.171 68.695 68.868 -0.004 0.000 0.866 186 T HN 0.473 nan 8.240 nan 0.000 0.444 187 E N 0.451 120.631 120.200 -0.033 0.000 2.072 187 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 187 E C 2.179 178.747 176.600 -0.054 0.000 0.985 187 E CA 0.946 57.323 56.400 -0.039 0.000 0.801 187 E CB -0.049 29.628 29.700 -0.039 0.000 0.750 187 E HN 0.254 nan 8.360 nan 0.000 0.452 188 V N 1.413 121.281 119.914 -0.077 0.000 2.307 188 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 188 V C 2.476 178.527 176.094 -0.071 0.000 1.045 188 V CA 1.471 63.714 62.300 -0.095 0.000 1.024 188 V CB -0.421 31.311 31.823 -0.152 0.000 0.651 188 V HN 0.359 nan 8.190 nan 0.000 0.449 189 L N -0.444 120.745 121.223 -0.058 0.000 2.131 189 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 189 L C 2.602 179.451 176.870 -0.034 0.000 1.092 189 L CA 1.716 56.532 54.840 -0.041 0.000 0.759 189 L CB -0.962 41.081 42.059 -0.027 0.000 0.903 189 L HN 0.361 nan 8.230 nan 0.000 0.435 190 T N -0.270 114.264 114.554 -0.032 0.000 2.746 190 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 190 T C 1.811 176.492 174.700 -0.031 0.000 1.039 190 T CA 1.463 63.547 62.100 -0.027 0.000 1.142 190 T CB -0.403 68.450 68.868 -0.025 0.000 0.866 190 T HN 0.572 nan 8.240 nan 0.000 0.444 191 G N 1.159 109.937 108.800 -0.038 0.000 2.402 191 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 191 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 191 G C 1.507 176.383 174.900 -0.040 0.000 1.162 191 G CA 0.352 45.428 45.100 -0.039 0.000 0.777 191 G HN 0.436 nan 8.290 nan 0.000 0.539 192 L N 0.623 121.821 121.223 -0.043 0.000 2.042 192 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 192 L C 2.509 179.358 176.870 -0.035 0.000 1.076 192 L CA 1.295 56.110 54.840 -0.041 0.000 0.749 192 L CB -0.481 41.553 42.059 -0.042 0.000 0.893 192 L HN 0.099 nan 8.230 nan 0.000 0.432 193 D N -0.526 119.856 120.400 -0.030 0.000 2.144 193 D HA -0.149 4.490 4.640 -0.000 0.000 0.199 193 D C 2.188 178.473 176.300 -0.025 0.000 0.984 193 D CA 1.581 55.567 54.000 -0.024 0.000 0.834 193 D CB -0.287 40.501 40.800 -0.019 0.000 0.955 193 D HN 0.253 nan 8.370 nan 0.000 0.465 194 T N 0.970 115.508 114.554 -0.027 0.000 2.708 194 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 194 T C 2.228 176.909 174.700 -0.030 0.000 1.037 194 T CA 0.584 62.668 62.100 -0.027 0.000 1.146 194 T CB -0.205 68.647 68.868 -0.027 0.000 0.865 194 T HN 0.151 nan 8.240 nan 0.000 0.435 195 I N 0.815 121.365 120.570 -0.034 0.000 2.179 195 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 195 I C 2.555 178.650 176.117 -0.038 0.000 1.088 195 I CA 1.292 62.569 61.300 -0.037 0.000 1.357 195 I CB -0.276 37.700 38.000 -0.040 0.000 1.051 195 I HN 0.159 nan 8.210 nan 0.000 0.409 196 K N 0.911 121.289 120.400 -0.037 0.000 2.057 196 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 196 K C 1.977 178.560 176.600 -0.028 0.000 1.049 196 K CA 1.924 58.188 56.287 -0.038 0.000 0.931 196 K CB -0.406 32.073 32.500 -0.036 0.000 0.714 196 K HN 0.133 nan 8.250 nan 0.000 0.440 197 T N 0.973 115.513 114.554 -0.023 0.000 2.720 197 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 197 T C 1.354 176.043 174.700 -0.019 0.000 1.037 197 T CA 1.754 63.844 62.100 -0.017 0.000 1.144 197 T CB -0.540 68.319 68.868 -0.016 0.000 0.864 197 T HN 0.439 nan 8.240 nan 0.000 0.444 198 D N 1.485 121.869 120.400 -0.027 0.000 2.097 198 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 198 D C 2.086 178.368 176.300 -0.031 0.000 0.989 198 D CA 1.090 55.069 54.000 -0.034 0.000 0.827 198 D CB -0.349 40.426 40.800 -0.042 0.000 0.966 198 D HN 0.586 nan 8.370 nan 0.000 0.456 199 I N -2.289 118.267 120.570 -0.024 0.000 2.676 199 I HA -0.035 4.135 4.170 -0.000 0.000 0.259 199 I C 1.142 177.275 176.117 0.026 0.000 1.194 199 I CA 0.958 62.259 61.300 0.002 0.000 1.473 199 I CB -0.205 37.795 38.000 -0.000 0.000 1.096 199 I HN -0.241 nan 8.210 nan 0.000 0.443 200 D N 1.792 122.197 120.400 0.008 0.000 2.183 200 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 200 D C 1.754 178.073 176.300 0.032 0.000 0.969 200 D CA 1.022 55.037 54.000 0.025 0.000 0.842 200 D CB -0.123 40.687 40.800 0.015 0.000 0.957 200 D HN 0.446 nan 8.370 nan 0.000 0.484 201 N N 0.105 118.812 118.700 0.013 0.000 2.414 201 N HA 0.026 4.766 4.740 -0.000 0.000 0.177 201 N C -0.236 175.269 175.510 -0.008 0.000 1.062 201 N CA 0.250 53.303 53.050 0.005 0.000 0.890 201 N CB 0.485 38.968 38.487 -0.007 0.000 1.070 201 N HN 0.101 nan 8.380 nan 0.000 0.454 202 N N 1.186 119.871 118.700 -0.026 0.000 2.258 202 N HA 0.342 5.082 4.740 -0.000 0.000 0.299 202 N C -2.791 172.644 175.510 -0.126 0.000 1.047 202 N CA -1.114 51.886 53.050 -0.084 0.000 0.814 202 N CB 2.660 41.085 38.487 -0.103 0.000 1.413 202 N HN -0.012 nan 8.380 nan 0.000 0.478 203 P HA 0.229 nan 4.420 nan 0.000 0.274 203 P C -0.623 176.295 177.300 -0.638 0.000 1.231 203 P CA -0.172 62.682 63.100 -0.409 0.000 0.790 203 P CB 1.238 32.472 31.700 -0.778 0.000 0.951 204 K N 0.455 120.294 120.400 -0.935 0.000 2.444 204 K HA 0.464 4.784 4.320 -0.000 0.000 0.252 204 K C 0.178 176.427 176.600 -0.584 0.000 0.993 204 K CA -0.530 55.331 56.287 -0.710 0.000 0.847 204 K CB 1.476 33.617 32.500 -0.599 0.000 1.340 204 K HN 0.485 nan 8.250 nan 0.000 0.446 205 T N -1.775 112.650 114.554 -0.214 0.000 2.874 205 T HA 0.089 4.439 4.350 -0.000 0.000 0.281 205 T C 1.209 175.876 174.700 -0.055 0.000 0.994 205 T CA -0.301 61.761 62.100 -0.063 0.000 1.015 205 T CB 1.217 70.090 68.868 0.008 0.000 1.028 205 T HN 0.411 nan 8.240 nan 0.000 0.523 206 Q N 0.564 120.397 119.800 0.055 0.000 2.170 206 Q HA -0.060 4.280 4.340 -0.000 0.000 0.203 206 Q C 2.260 178.279 176.000 0.031 0.000 0.976 206 Q CA 2.134 57.983 55.803 0.077 0.000 0.858 206 Q CB -1.195 27.597 28.738 0.090 0.000 0.907 206 Q HN 0.913 nan 8.270 nan 0.000 0.433 207 T N 0.573 115.136 114.554 0.015 0.000 2.684 207 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 207 T C 1.239 175.933 174.700 -0.011 0.000 1.036 207 T CA 1.493 63.594 62.100 0.003 0.000 1.148 207 T CB -0.459 68.410 68.868 0.001 0.000 0.863 207 T HN 0.389 nan 8.240 nan 0.000 0.436 208 D N 0.706 121.088 120.400 -0.029 0.000 2.097 208 D HA -0.075 4.565 4.640 -0.000 0.000 0.195 208 D C 2.121 178.398 176.300 -0.039 0.000 0.989 208 D CA 0.560 54.531 54.000 -0.047 0.000 0.827 208 D CB -0.278 40.472 40.800 -0.083 0.000 0.966 208 D HN 0.149 nan 8.370 nan 0.000 0.456 209 I N 1.398 121.951 120.570 -0.029 0.000 2.113 209 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 209 I C 1.811 177.930 176.117 0.003 0.000 1.064 209 I CA 1.470 62.773 61.300 0.004 0.000 1.320 209 I CB -1.180 36.862 38.000 0.070 0.000 1.028 209 I HN 0.093 nan 8.210 nan 0.000 0.406 210 D N 0.627 121.031 120.400 0.007 0.000 2.144 210 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 210 D C 2.372 178.668 176.300 -0.006 0.000 0.984 210 D CA 1.702 55.704 54.000 0.003 0.000 0.834 210 D CB -0.188 40.616 40.800 0.007 0.000 0.955 210 D HN 0.429 nan 8.370 nan 0.000 0.465 211 S N 0.375 116.068 115.700 -0.012 0.000 2.402 211 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 211 S C 1.746 176.334 174.600 -0.021 0.000 1.021 211 S CA 0.774 58.965 58.200 -0.016 0.000 0.974 211 S CB -0.161 63.027 63.200 -0.019 0.000 0.800 211 S HN 0.159 nan 8.310 nan 0.000 0.484 212 K N 0.721 121.107 120.400 -0.023 0.000 2.217 212 K HA 0.211 4.531 4.320 -0.000 0.000 0.202 212 K C 1.954 178.539 176.600 -0.026 0.000 1.051 212 K CA 1.149 57.420 56.287 -0.028 0.000 0.952 212 K CB -0.338 32.144 32.500 -0.031 0.000 0.736 212 K HN 0.424 nan 8.250 nan 0.000 0.453 213 I N 0.549 121.107 120.570 -0.020 0.000 2.226 213 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 213 I C 2.087 178.192 176.117 -0.020 0.000 1.100 213 I CA 1.043 62.332 61.300 -0.019 0.000 1.374 213 I CB -0.218 37.775 38.000 -0.012 0.000 1.057 213 I HN -0.070 nan 8.210 nan 0.000 0.413 214 V N 0.728 120.632 119.914 -0.018 0.000 2.295 214 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 214 V C 2.321 178.400 176.094 -0.024 0.000 1.049 214 V CA 1.933 64.222 62.300 -0.019 0.000 1.024 214 V CB -0.716 31.098 31.823 -0.015 0.000 0.648 214 V HN 0.438 nan 8.190 nan 0.000 0.447 215 E N -0.142 120.042 120.200 -0.026 0.000 2.130 215 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 215 E C 2.222 178.800 176.600 -0.037 0.000 0.998 215 E CA 1.600 57.981 56.400 -0.031 0.000 0.806 215 E CB -0.250 29.431 29.700 -0.032 0.000 0.738 215 E HN 0.464 nan 8.360 nan 0.000 0.459 216 V N 1.981 121.872 119.914 -0.037 0.000 2.358 216 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 216 V C 1.812 177.878 176.094 -0.046 0.000 1.047 216 V CA 1.584 63.858 62.300 -0.043 0.000 1.035 216 V CB -0.469 31.331 31.823 -0.040 0.000 0.658 216 V HN 0.270 nan 8.190 nan 0.000 0.452 217 N N 0.123 118.800 118.700 -0.037 0.000 2.104 217 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 217 N C 1.819 177.303 175.510 -0.043 0.000 1.024 217 N CA 1.282 54.310 53.050 -0.036 0.000 0.853 217 N CB -0.306 38.166 38.487 -0.024 0.000 1.008 217 N HN 0.468 nan 8.380 nan 0.000 0.424 218 E N 0.991 121.167 120.200 -0.041 0.000 2.072 218 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 218 E C 2.335 178.900 176.600 -0.059 0.000 0.985 218 E CA 0.291 56.665 56.400 -0.043 0.000 0.801 218 E CB -0.418 29.261 29.700 -0.034 0.000 0.750 218 E HN 0.358 nan 8.360 nan 0.000 0.452 219 L N 0.914 122.099 121.223 -0.064 0.000 2.043 219 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 219 L C 2.635 179.434 176.870 -0.118 0.000 1.075 219 L CA 1.541 56.332 54.840 -0.081 0.000 0.752 219 L CB -0.359 41.655 42.059 -0.075 0.000 0.891 219 L HN 0.179 nan 8.230 nan 0.000 0.432 220 E N 0.464 120.592 120.200 -0.120 0.000 2.160 220 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 220 E C 1.911 178.390 176.600 -0.201 0.000 0.991 220 E CA 1.118 57.415 56.400 -0.171 0.000 0.810 220 E CB 0.124 29.750 29.700 -0.124 0.000 0.742 220 E HN 0.418 nan 8.360 nan 0.000 0.466 221 K N 0.075 120.397 120.400 -0.129 0.000 2.515 221 K HA -0.054 4.266 4.320 -0.000 0.000 0.196 221 K C 1.737 178.265 176.600 -0.119 0.000 1.038 221 K CA 0.409 56.632 56.287 -0.106 0.000 0.967 221 K CB 0.075 32.541 32.500 -0.056 0.000 0.780 221 K HN 0.266 nan 8.250 nan 0.000 0.483 222 L N 0.988 122.124 121.223 -0.144 0.000 2.554 222 L HA 0.041 4.381 4.340 -0.000 0.000 0.226 222 L C 0.627 177.388 176.870 -0.182 0.000 1.137 222 L CA -0.026 54.737 54.840 -0.127 0.000 0.863 222 L CB -0.243 41.754 42.059 -0.103 0.000 0.985 222 L HN 0.127 nan 8.230 nan 0.000 0.451 223 L N 0.645 121.656 121.223 -0.354 0.000 2.453 223 L HA 0.098 4.438 4.340 -0.000 0.000 0.272 223 L C -0.327 176.418 176.870 -0.208 0.000 1.182 223 L CA 0.029 54.528 54.840 -0.569 0.000 0.858 223 L CB 0.832 41.946 42.059 -1.575 0.000 1.120 223 L HN -0.189 nan 8.230 nan 0.000 0.474 224 V N 4.779 124.754 119.914 0.101 0.000 2.487 224 V HA 0.327 4.447 4.120 -0.000 0.000 0.298 224 V C 0.173 176.563 176.094 0.494 0.000 1.028 224 V CA -0.689 61.776 62.300 0.274 0.000 0.860 224 V CB 1.902 33.808 31.823 0.138 0.000 0.991 224 V HN 0.497 nan 8.190 nan 0.000 0.427 225 L N 4.344 125.816 121.223 0.414 0.000 2.453 225 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 225 L C 1.644 178.573 176.870 0.098 0.000 1.182 225 L CA -0.008 54.928 54.840 0.160 0.000 0.858 225 L CB 0.275 42.323 42.059 -0.018 0.000 1.120 225 L HN 0.679 nan 8.230 nan 0.000 0.474 226 K N 2.129 122.556 120.400 0.045 0.000 2.113 226 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 226 K C 1.802 178.407 176.600 0.008 0.000 1.047 226 K CA 1.301 57.603 56.287 0.025 0.000 0.928 226 K CB -0.076 32.422 32.500 -0.004 0.000 0.716 226 K HN 0.597 nan 8.250 nan 0.000 0.446 227 L N 0.527 121.740 121.223 -0.017 0.000 2.012 227 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 227 L C 2.368 179.247 176.870 0.014 0.000 1.073 227 L CA 1.715 56.547 54.840 -0.015 0.000 0.748 227 L CB -0.514 41.522 42.059 -0.039 0.000 0.891 227 L HN 0.234 nan 8.230 nan 0.000 0.431 228 A N -0.361 122.478 122.820 0.032 0.000 1.902 228 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 228 A C 2.417 180.039 177.584 0.064 0.000 1.181 228 A CA 1.720 53.788 52.037 0.052 0.000 0.623 228 A CB -0.797 18.246 19.000 0.073 0.000 0.818 228 A HN 0.572 nan 8.150 nan 0.000 0.443 229 A N -0.253 122.608 122.820 0.068 0.000 1.933 229 A HA 0.185 4.505 4.320 -0.000 0.000 0.218 229 A C 2.448 180.082 177.584 0.084 0.000 1.175 229 A CA 1.960 54.043 52.037 0.076 0.000 0.628 229 A CB -0.880 18.160 19.000 0.067 0.000 0.814 229 A HN 1.046 nan 8.150 nan 0.000 0.444 230 A N -0.509 122.346 122.820 0.057 0.000 1.969 230 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 230 A C 2.027 179.672 177.584 0.102 0.000 1.169 230 A CA 1.330 53.402 52.037 0.058 0.000 0.635 230 A CB -0.427 18.585 19.000 0.019 0.000 0.810 230 A HN 0.467 nan 8.150 nan 0.000 0.445 231 L N -1.110 120.161 121.223 0.080 0.000 2.446 231 L HA -0.008 4.332 4.340 -0.000 0.000 0.219 231 L C 2.201 179.139 176.870 0.113 0.000 1.116 231 L CA 0.579 55.467 54.840 0.080 0.000 0.844 231 L CB -0.308 41.773 42.059 0.037 0.000 0.970 231 L HN 0.408 nan 8.230 nan 0.000 0.457 232 E N -0.774 119.491 120.200 0.109 0.000 2.152 232 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 232 E C 1.784 178.445 176.600 0.101 0.000 0.983 232 E CA 0.536 56.993 56.400 0.096 0.000 0.818 232 E CB -0.030 29.718 29.700 0.081 0.000 0.758 232 E HN 0.414 nan 8.360 nan 0.000 0.467 233 H N 0.046 119.144 119.070 0.047 0.000 2.563 233 H HA -0.034 4.522 4.556 -0.000 0.000 0.272 233 H C -0.009 175.345 175.328 0.044 0.000 1.005 233 H CA 0.534 56.600 56.048 0.031 0.000 1.171 233 H CB 0.040 29.818 29.762 0.028 0.000 1.351 233 H HN 0.120 nan 8.280 nan 0.000 0.602 234 H N -0.398 118.690 119.070 0.030 0.000 2.505 234 H HA 0.213 4.769 4.556 -0.000 0.000 0.351 234 H C -0.735 174.547 175.328 -0.076 0.000 1.151 234 H CA -0.212 55.818 56.048 -0.031 0.000 1.339 234 H CB 0.486 30.202 29.762 -0.076 0.000 1.483 234 H HN 0.281 nan 8.280 nan 0.000 0.558 235 H N 4.155 122.656 119.070 -0.947 0.000 2.667 235 H HA 0.257 4.813 4.556 -0.000 0.000 0.353 235 H C -0.571 174.365 175.328 -0.653 0.000 1.072 235 H CA -1.007 54.687 56.048 -0.590 0.000 1.214 235 H CB 0.679 30.228 29.762 -0.355 0.000 1.600 235 H HN 0.687 nan 8.280 nan 0.000 0.527 236 H N 0.000 118.940 119.070 -0.217 0.000 2.539 236 H HA 0.000 4.556 4.556 0.000 0.000 0.296 236 H CA 0.000 55.923 56.048 -0.208 0.000 1.023 236 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 236 H HN 0.000 nan 8.280 nan 0.000 0.496