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 1ijt_1_A DATA FIRST_RESID 79 DATA SEQUENCE GIKRLRRLYC NVGIGFHLQA LPDGRIGGAH ADTRDSLLEL SPVERGVVSI DATA SEQUENCE FGVASRFFVA MSSKGKLYGS PFFTDECTFK EILLPNNYNA YESYKYPGMF DATA SEQUENCE IALGKNGKTK KGNRVSPTMK VTHFLPRL 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 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 79 G C 0.000 174.896 174.900 -0.006 0.000 0.946 79 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 80 I N -1.702 118.866 120.570 -0.004 0.000 2.882 80 I HA 0.763 4.936 4.170 0.006 0.000 0.286 80 I C -0.272 175.843 176.117 -0.002 0.000 1.139 80 I CA -0.879 60.418 61.300 -0.005 0.000 1.379 80 I CB 0.682 38.681 38.000 -0.002 0.000 1.410 80 I HN 0.230 nan 8.210 nan 0.000 0.594 81 K N 4.015 124.413 120.400 -0.004 0.000 2.292 81 K HA 0.527 4.851 4.320 0.006 0.000 0.257 81 K C -0.788 175.815 176.600 0.006 0.000 0.940 81 K CA -0.524 55.764 56.287 0.001 0.000 0.811 81 K CB 1.573 34.068 32.500 -0.009 0.000 1.120 81 K HN 0.517 nan 8.250 nan 0.000 0.428 82 R N 2.396 122.904 120.500 0.014 0.000 2.490 82 R HA 0.331 4.674 4.340 0.006 0.000 0.280 82 R C -0.308 176.000 176.300 0.014 0.000 1.077 82 R CA -0.406 55.702 56.100 0.015 0.000 1.065 82 R CB 0.399 30.712 30.300 0.022 0.000 1.003 82 R HN 0.369 nan 8.270 nan 0.000 0.470 83 L N 4.435 125.662 121.223 0.006 0.000 2.280 83 L HA 0.511 4.855 4.340 0.006 0.000 0.287 83 L C 0.382 177.251 176.870 -0.003 0.000 1.023 83 L CA -0.467 54.373 54.840 0.001 0.000 0.819 83 L CB 0.813 42.869 42.059 -0.005 0.000 1.212 83 L HN 0.519 nan 8.230 nan 0.000 0.420 84 R N 2.831 123.329 120.500 -0.002 0.000 2.846 84 R HA 0.655 4.998 4.340 0.006 0.000 0.263 84 R C -0.983 175.318 176.300 0.003 0.000 1.080 84 R CA -1.159 54.943 56.100 0.004 0.000 0.961 84 R CB 2.371 32.687 30.300 0.027 0.000 1.231 84 R HN 0.511 nan 8.270 nan 0.000 0.465 85 R N 0.681 121.202 120.500 0.035 0.000 2.637 85 R HA 0.513 4.856 4.340 0.006 0.000 0.291 85 R C -0.721 175.690 176.300 0.185 0.000 0.963 85 R CA -0.801 55.349 56.100 0.084 0.000 0.901 85 R CB 1.597 31.924 30.300 0.046 0.000 1.160 85 R HN 0.338 nan 8.270 nan 0.000 0.457 86 L N 3.574 124.931 121.223 0.223 0.000 2.277 86 L HA 0.357 4.700 4.340 0.006 0.000 0.284 86 L C -0.882 176.305 176.870 0.529 0.000 1.028 86 L CA -0.758 54.270 54.840 0.312 0.000 0.835 86 L CB 0.727 42.823 42.059 0.062 0.000 1.215 86 L HN 0.540 nan 8.230 nan 0.000 0.425 87 Y N 3.725 124.227 120.300 0.337 0.000 2.341 87 Y HA 0.296 4.850 4.550 0.006 0.000 0.340 87 Y C -0.136 175.860 175.900 0.161 0.000 0.997 87 Y CA -0.340 57.865 58.100 0.175 0.000 1.149 87 Y CB 1.217 39.700 38.460 0.039 0.000 1.171 87 Y HN 0.596 nan 8.280 nan 0.000 0.494 88 C N 7.536 126.569 119.300 -0.445 0.000 2.255 88 C HA 0.312 4.775 4.460 0.006 0.000 0.326 88 C C 0.384 174.938 174.990 -0.727 0.000 1.258 88 C CA -0.833 57.834 59.018 -0.584 0.000 1.676 88 C CB -1.088 26.287 27.740 -0.609 0.000 2.314 88 C HN 0.935 nan 8.230 nan 0.000 0.509 89 N N 3.896 122.334 118.700 -0.436 0.000 3.254 89 N HA 0.247 4.991 4.740 0.006 0.000 0.308 89 N C -0.331 175.075 175.510 -0.174 0.000 1.281 89 N CA 0.000 52.882 53.050 -0.279 0.000 1.212 89 N CB 0.036 38.586 38.487 0.105 0.000 1.478 89 N HN 0.632 nan 8.380 nan 0.000 0.548 90 V N -1.747 118.069 119.914 -0.164 0.000 2.914 90 V HA 0.979 5.103 4.120 0.006 0.000 0.314 90 V C 1.080 177.210 176.094 0.061 0.000 1.084 90 V CA -0.198 62.068 62.300 -0.057 0.000 0.963 90 V CB 1.110 32.892 31.823 -0.069 0.000 1.025 90 V HN 0.404 nan 8.190 nan 0.000 0.432 91 G N 2.955 111.792 108.800 0.061 0.000 2.574 91 G HA2 -0.291 3.672 3.960 0.006 0.000 0.286 91 G HA3 -0.291 3.672 3.960 0.006 0.000 0.286 91 G C 0.629 175.502 174.900 -0.045 0.000 1.212 91 G CA 0.976 46.141 45.100 0.109 0.000 0.979 91 G HN 2.147 nan 8.290 nan 0.000 0.557 92 I N 0.020 120.464 120.570 -0.209 0.000 3.444 92 I HA 0.479 4.653 4.170 0.006 0.000 0.287 92 I C 1.133 177.002 176.117 -0.414 0.000 1.302 92 I CA 0.732 61.793 61.300 -0.398 0.000 1.368 92 I CB -0.855 36.764 38.000 -0.636 0.000 1.048 92 I HN 2.231 nan 8.210 nan 0.000 0.487 93 G N 1.512 110.003 108.800 -0.514 0.000 3.338 93 G HA2 -0.073 3.891 3.960 0.006 0.000 0.686 93 G HA3 -0.073 3.891 3.960 0.006 0.000 0.686 93 G C -1.025 173.468 174.900 -0.679 0.000 1.053 93 G CA -0.809 44.047 45.100 -0.407 0.000 0.852 93 G HN 0.248 nan 8.290 nan 0.000 0.545 94 F N 0.817 120.563 119.950 -0.340 0.000 2.588 94 F HA 0.636 5.168 4.527 0.007 0.000 0.310 94 F C 0.325 175.992 175.800 -0.223 0.000 1.082 94 F CA -0.959 56.943 58.000 -0.163 0.000 0.929 94 F CB 2.156 41.127 39.000 -0.048 0.000 1.254 94 F HN 0.554 nan 8.300 nan 0.000 0.455 95 H N 1.760 121.021 119.070 0.318 0.000 2.467 95 H HA 0.458 5.018 4.556 0.006 0.000 0.326 95 H C -0.639 174.816 175.328 0.212 0.000 1.094 95 H CA -0.895 55.312 56.048 0.265 0.000 1.253 95 H CB 1.461 31.339 29.762 0.194 0.000 1.439 95 H HN 0.474 nan 8.280 nan 0.000 0.479 96 L N 3.583 124.985 121.223 0.298 0.000 2.499 96 L HA 0.089 4.432 4.340 0.006 0.000 0.273 96 L C -0.019 176.889 176.870 0.063 0.000 1.195 96 L CA 0.450 55.369 54.840 0.133 0.000 0.882 96 L CB 0.039 42.065 42.059 -0.055 0.000 1.133 96 L HN 0.843 nan 8.230 nan 0.000 0.483 97 Q N 4.410 124.224 119.800 0.023 0.000 2.416 97 Q HA 0.857 5.200 4.340 0.006 0.000 0.281 97 Q C -1.732 174.232 176.000 -0.061 0.000 1.067 97 Q CA -1.030 54.765 55.803 -0.014 0.000 0.809 97 Q CB 1.700 30.451 28.738 0.023 0.000 1.418 97 Q HN 0.791 nan 8.270 nan 0.000 0.411 98 A N 3.167 125.933 122.820 -0.090 0.000 2.304 98 A HA 0.617 4.940 4.320 0.006 0.000 0.314 98 A C -0.697 176.815 177.584 -0.121 0.000 1.187 98 A CA -0.809 51.155 52.037 -0.122 0.000 0.810 98 A CB 0.649 19.570 19.000 -0.131 0.000 1.183 98 A HN 0.716 nan 8.150 nan 0.000 0.487 99 L N 3.812 124.940 121.223 -0.159 0.000 2.421 99 L HA 0.373 4.717 4.340 0.006 0.000 0.263 99 L C -1.033 175.732 176.870 -0.175 0.000 1.122 99 L CA -1.938 52.822 54.840 -0.135 0.000 0.804 99 L CB 1.297 43.285 42.059 -0.118 0.000 1.150 99 L HN 0.556 nan 8.230 nan 0.000 0.457 100 P HA -0.143 nan 4.420 nan 0.000 0.228 100 P C 0.243 177.568 177.300 0.042 0.000 1.151 100 P CA 0.978 64.121 63.100 0.070 0.000 0.770 100 P CB 0.057 31.797 31.700 0.067 0.000 0.786 101 D N -1.816 118.507 120.400 -0.129 0.000 2.349 101 D HA 0.149 4.792 4.640 0.006 0.000 0.214 101 D C 1.439 177.542 176.300 -0.328 0.000 1.063 101 D CA 0.336 54.266 54.000 -0.117 0.000 0.847 101 D CB -0.564 40.197 40.800 -0.064 0.000 0.933 101 D HN 0.228 nan 8.370 nan 0.000 0.513 102 G N 0.207 108.501 108.800 -0.843 0.000 2.179 102 G HA2 -0.271 3.693 3.960 0.006 0.000 0.220 102 G HA3 -0.271 3.693 3.960 0.006 0.000 0.220 102 G C 0.321 174.930 174.900 -0.486 0.000 0.990 102 G CA -0.267 44.186 45.100 -1.080 0.000 0.646 102 G HN 0.410 nan 8.290 nan 0.000 0.517 103 R N -0.149 120.160 120.500 -0.319 0.000 2.560 103 R HA 0.655 4.999 4.340 0.006 0.000 0.270 103 R C 0.101 176.308 176.300 -0.155 0.000 1.074 103 R CA -0.260 55.741 56.100 -0.165 0.000 1.140 103 R CB 0.650 30.884 30.300 -0.110 0.000 1.073 103 R HN 0.174 nan 8.270 nan 0.000 0.527 104 I N 0.336 120.854 120.570 -0.087 0.000 2.569 104 I HA 0.557 4.730 4.170 0.006 0.000 0.296 104 I C 0.545 176.632 176.117 -0.051 0.000 1.028 104 I CA -0.207 61.049 61.300 -0.073 0.000 1.082 104 I CB 1.472 39.440 38.000 -0.052 0.000 1.264 104 I HN 0.874 nan 8.210 nan 0.000 0.429 105 G N 3.214 111.989 108.800 -0.042 0.000 2.578 105 G HA2 0.679 4.643 3.960 0.006 0.000 0.302 105 G HA3 0.679 4.643 3.960 0.006 0.000 0.302 105 G C -1.245 173.651 174.900 -0.006 0.000 1.243 105 G CA -0.300 44.777 45.100 -0.037 0.000 0.843 105 G HN 0.811 nan 8.290 nan 0.000 0.486 106 G N -1.318 107.468 108.800 -0.023 0.000 2.519 106 G HA2 0.819 4.783 3.960 0.006 0.000 0.307 106 G HA3 0.819 4.783 3.960 0.006 0.000 0.307 106 G C -0.911 174.121 174.900 0.221 0.000 1.266 106 G CA 0.260 45.406 45.100 0.077 0.000 0.970 106 G HN 1.643 nan 8.290 nan 0.000 0.481 107 A N 0.723 123.778 122.820 0.392 0.000 2.381 107 A HA 0.574 4.898 4.320 0.006 0.000 0.299 107 A C 0.208 178.082 177.584 0.483 0.000 1.049 107 A CA -0.460 51.824 52.037 0.411 0.000 0.715 107 A CB 1.358 20.505 19.000 0.246 0.000 1.222 107 A HN 0.954 nan 8.150 nan 0.000 0.428 108 H N 2.525 121.756 119.070 0.269 0.000 2.357 108 H HA 0.212 4.771 4.556 0.006 0.000 0.301 108 H C 1.154 176.616 175.328 0.223 0.000 1.082 108 H CA 2.104 58.170 56.048 0.029 0.000 1.342 108 H CB 0.183 29.853 29.762 -0.153 0.000 1.389 108 H HN 0.851 nan 8.280 nan 0.000 0.511 109 A N -0.020 122.874 122.820 0.124 0.000 2.296 109 A HA 0.154 4.477 4.320 0.006 0.000 0.264 109 A C -0.083 177.506 177.584 0.007 0.000 1.097 109 A CA -0.059 51.993 52.037 0.025 0.000 0.811 109 A CB 0.225 19.250 19.000 0.043 0.000 1.072 109 A HN 0.492 nan 8.150 nan 0.000 0.495 110 D N 1.911 122.240 120.400 -0.120 0.000 2.688 110 D HA 0.163 4.807 4.640 0.006 0.000 0.228 110 D C 0.580 176.798 176.300 -0.137 0.000 1.116 110 D CA 0.428 54.272 54.000 -0.259 0.000 1.023 110 D CB -0.445 40.218 40.800 -0.229 0.000 1.100 110 D HN 0.630 nan 8.370 nan 0.000 0.487 111 T N -2.087 112.418 114.554 -0.081 0.000 2.900 111 T HA 0.121 4.475 4.350 0.006 0.000 0.307 111 T C 1.540 176.206 174.700 -0.056 0.000 1.065 111 T CA -0.464 61.613 62.100 -0.037 0.000 1.105 111 T CB 1.729 70.600 68.868 0.007 0.000 0.979 111 T HN 0.160 nan 8.240 nan 0.000 0.544 112 R N 0.791 121.266 120.500 -0.042 0.000 2.081 112 R HA -0.083 4.260 4.340 0.006 0.000 0.235 112 R C 1.524 177.791 176.300 -0.055 0.000 1.131 112 R CA 1.638 57.709 56.100 -0.047 0.000 0.960 112 R CB -0.324 29.956 30.300 -0.035 0.000 0.856 112 R HN 0.672 nan 8.270 nan 0.000 0.436 113 D N -0.043 120.330 120.400 -0.045 0.000 2.378 113 D HA -0.068 4.575 4.640 0.006 0.000 0.222 113 D C 1.311 177.577 176.300 -0.057 0.000 0.980 113 D CA 1.022 54.989 54.000 -0.055 0.000 0.907 113 D CB 0.084 40.860 40.800 -0.040 0.000 0.899 113 D HN 0.255 nan 8.370 nan 0.000 0.527 114 S N -0.466 115.206 115.700 -0.047 0.000 2.556 114 S HA 0.091 4.564 4.470 0.006 0.000 0.216 114 S C 0.585 175.149 174.600 -0.060 0.000 0.970 114 S CA -0.585 57.596 58.200 -0.032 0.000 0.912 114 S CB 0.071 63.271 63.200 0.000 0.000 0.790 114 S HN 0.042 nan 8.310 nan 0.000 0.504 115 L N 2.849 124.026 121.223 -0.077 0.000 2.315 115 L HA 0.530 4.874 4.340 0.006 0.000 0.283 115 L C -0.943 175.879 176.870 -0.079 0.000 1.089 115 L CA -0.276 54.521 54.840 -0.072 0.000 0.833 115 L CB 0.484 42.503 42.059 -0.067 0.000 1.170 115 L HN 0.290 nan 8.230 nan 0.000 0.442 116 L N 4.754 125.940 121.223 -0.063 0.000 2.341 116 L HA 0.517 4.861 4.340 0.006 0.000 0.278 116 L C -0.187 176.670 176.870 -0.021 0.000 1.005 116 L CA -0.645 54.155 54.840 -0.067 0.000 0.818 116 L CB 1.843 43.847 42.059 -0.093 0.000 1.259 116 L HN 0.558 nan 8.230 nan 0.000 0.418 117 E N 3.940 124.153 120.200 0.022 0.000 2.130 117 E HA 0.373 4.727 4.350 0.006 0.000 0.284 117 E C -1.236 175.396 176.600 0.052 0.000 1.018 117 E CA -0.553 55.877 56.400 0.049 0.000 0.817 117 E CB 0.892 30.646 29.700 0.091 0.000 1.078 117 E HN 0.500 nan 8.360 nan 0.000 0.396 118 L N 4.079 125.326 121.223 0.039 0.000 2.257 118 L HA 0.316 4.659 4.340 0.006 0.000 0.290 118 L C -0.434 176.470 176.870 0.056 0.000 1.044 118 L CA -0.528 54.346 54.840 0.057 0.000 0.810 118 L CB 1.367 43.465 42.059 0.064 0.000 1.193 118 L HN 0.472 nan 8.230 nan 0.000 0.425 119 S N 4.716 120.454 115.700 0.064 0.000 2.478 119 S HA 0.456 4.930 4.470 0.006 0.000 0.312 119 S C -2.407 172.228 174.600 0.057 0.000 1.094 119 S CA -1.231 56.989 58.200 0.034 0.000 1.081 119 S CB 1.740 64.929 63.200 -0.018 0.000 1.007 119 S HN 0.399 nan 8.310 nan 0.000 0.475 120 P HA 0.158 nan 4.420 nan 0.000 0.271 120 P C 0.139 177.465 177.300 0.043 0.000 1.216 120 P CA -0.231 62.901 63.100 0.053 0.000 0.771 120 P CB 1.068 32.792 31.700 0.040 0.000 0.864 121 V N 2.848 122.789 119.914 0.045 0.000 2.690 121 V HA 0.048 4.172 4.120 0.006 0.000 0.240 121 V C 1.126 177.213 176.094 -0.013 0.000 1.078 121 V CA 1.411 63.728 62.300 0.029 0.000 1.102 121 V CB -0.462 31.370 31.823 0.015 0.000 0.800 121 V HN 0.711 nan 8.190 nan 0.000 0.479 122 E N -0.576 119.611 120.200 -0.022 0.000 2.449 122 E HA 0.375 4.729 4.350 0.006 0.000 0.278 122 E C -0.593 176.009 176.600 0.005 0.000 1.059 122 E CA -1.077 55.310 56.400 -0.022 0.000 0.854 122 E CB 1.106 30.772 29.700 -0.057 0.000 1.465 122 E HN 0.053 nan 8.360 nan 0.000 0.462 123 R N 0.129 120.637 120.500 0.015 0.000 2.480 123 R HA 0.209 4.552 4.340 0.006 0.000 0.303 123 R C 0.837 177.165 176.300 0.046 0.000 0.985 123 R CA 1.767 57.886 56.100 0.031 0.000 1.051 123 R CB -0.535 29.783 30.300 0.030 0.000 0.935 123 R HN 0.906 nan 8.270 nan 0.000 0.410 124 G N 2.396 111.229 108.800 0.055 0.000 2.184 124 G HA2 -0.266 3.698 3.960 0.006 0.000 0.264 124 G HA3 -0.266 3.698 3.960 0.006 0.000 0.264 124 G C -0.258 174.701 174.900 0.098 0.000 0.975 124 G CA 0.262 45.406 45.100 0.073 0.000 0.642 124 G HN 0.540 nan 8.290 nan 0.000 0.536 125 V N 0.675 120.637 119.914 0.080 0.000 2.604 125 V HA 0.815 4.938 4.120 0.006 0.000 0.305 125 V C 0.502 176.660 176.094 0.107 0.000 1.043 125 V CA -0.267 62.084 62.300 0.085 0.000 0.888 125 V CB 1.825 33.620 31.823 -0.047 0.000 0.995 125 V HN 1.167 nan 8.190 nan 0.000 0.429 126 V N 1.261 121.287 119.914 0.188 0.000 3.130 126 V HA 0.971 5.095 4.120 0.006 0.000 0.310 126 V C -0.267 175.992 176.094 0.275 0.000 1.158 126 V CA -0.659 61.765 62.300 0.207 0.000 1.029 126 V CB 2.156 34.119 31.823 0.234 0.000 1.057 126 V HN 0.947 nan 8.190 nan 0.000 0.436 127 S N 1.193 117.045 115.700 0.253 0.000 2.578 127 S HA 0.841 5.314 4.470 0.006 0.000 0.301 127 S C -0.679 174.098 174.600 0.294 0.000 1.091 127 S CA -0.749 57.660 58.200 0.349 0.000 1.032 127 S CB 1.479 64.824 63.200 0.241 0.000 1.064 127 S HN 0.843 nan 8.310 nan 0.000 0.508 128 I N 2.522 123.300 120.570 0.347 0.000 2.420 128 I HA 0.377 4.551 4.170 0.006 0.000 0.282 128 I C -1.320 174.916 176.117 0.198 0.000 1.019 128 I CA -0.430 60.960 61.300 0.149 0.000 1.130 128 I CB 1.037 38.993 38.000 -0.074 0.000 1.262 128 I HN 0.629 nan 8.210 nan 0.000 0.454 129 F N 4.856 124.745 119.950 -0.101 0.000 2.427 129 F HA 0.655 5.185 4.527 0.005 0.000 0.346 129 F C 0.827 176.489 175.800 -0.230 0.000 1.120 129 F CA -0.743 57.054 58.000 -0.338 0.000 1.033 129 F CB 1.588 40.238 39.000 -0.584 0.000 1.126 129 F HN 0.403 nan 8.300 nan 0.000 0.462 130 G N 5.604 113.911 108.800 -0.822 0.000 2.439 130 G HA2 0.335 4.299 3.960 0.006 0.000 0.298 130 G HA3 0.335 4.299 3.960 0.006 0.000 0.298 130 G C 0.725 175.135 174.900 -0.818 0.000 1.044 130 G CA -0.391 44.350 45.100 -0.597 0.000 1.168 130 G HN 0.706 nan 8.290 nan 0.000 0.433 131 V N 3.269 122.934 119.914 -0.416 0.000 2.250 131 V HA -0.333 3.791 4.120 0.006 0.000 0.250 131 V C 3.099 179.086 176.094 -0.179 0.000 1.060 131 V CA 2.757 64.934 62.300 -0.205 0.000 1.030 131 V CB -0.879 30.910 31.823 -0.056 0.000 0.643 131 V HN 0.760 nan 8.190 nan 0.000 0.445 132 A N 0.352 123.079 122.820 -0.154 0.000 1.898 132 A HA -0.137 4.186 4.320 0.006 0.000 0.214 132 A C 2.501 180.035 177.584 -0.083 0.000 1.183 132 A CA 1.933 53.916 52.037 -0.091 0.000 0.622 132 A CB -0.667 18.295 19.000 -0.063 0.000 0.824 132 A HN 0.677 nan 8.150 nan 0.000 0.444 133 S N -2.075 113.563 115.700 -0.103 0.000 2.436 133 S HA -0.036 4.438 4.470 0.006 0.000 0.228 133 S C 0.928 175.529 174.600 0.002 0.000 1.014 133 S CA 0.747 58.964 58.200 0.028 0.000 0.950 133 S CB -0.080 63.176 63.200 0.093 0.000 0.784 133 S HN 0.446 nan 8.310 nan 0.000 0.504 134 R N -0.399 119.911 120.500 -0.316 0.000 3.654 134 R HA -0.088 4.255 4.340 0.006 0.000 0.302 134 R C -1.385 174.610 176.300 -0.508 0.000 1.166 134 R CA 0.556 56.394 56.100 -0.437 0.000 0.810 134 R CB -2.971 27.256 30.300 -0.120 0.000 1.323 134 R HN 0.555 nan 8.270 nan 0.000 0.478 135 F N -0.336 119.285 119.950 -0.550 0.000 2.508 135 F HA 0.541 5.070 4.527 0.003 0.000 0.325 135 F C 0.936 176.545 175.800 -0.319 0.000 1.090 135 F CA -1.024 56.832 58.000 -0.239 0.000 0.945 135 F CB 1.043 39.968 39.000 -0.126 0.000 1.156 135 F HN -0.191 nan 8.300 nan 0.000 0.463 136 F N 1.750 121.834 119.950 0.223 0.000 2.375 136 F HA 0.449 4.979 4.527 0.004 0.000 0.333 136 F C 0.162 176.016 175.800 0.090 0.000 1.104 136 F CA -0.709 57.425 58.000 0.223 0.000 1.149 136 F CB 0.912 40.086 39.000 0.290 0.000 1.190 136 F HN -0.022 nan 8.300 nan 0.000 0.533 137 V N 3.055 123.120 119.914 0.251 0.000 2.530 137 V HA 0.586 4.709 4.120 0.006 0.000 0.282 137 V C 0.206 176.422 176.094 0.202 0.000 1.048 137 V CA -0.281 62.073 62.300 0.091 0.000 0.997 137 V CB 0.616 32.405 31.823 -0.057 0.000 0.987 137 V HN 0.869 nan 8.190 nan 0.000 0.477 138 A N 5.879 128.668 122.820 -0.050 0.000 2.527 138 A HA 0.958 5.282 4.320 0.006 0.000 0.293 138 A C -0.847 176.694 177.584 -0.071 0.000 1.117 138 A CA -0.766 51.182 52.037 -0.148 0.000 0.723 138 A CB 2.073 20.643 19.000 -0.716 0.000 1.313 138 A HN 0.807 nan 8.150 nan 0.000 0.411 139 M N 1.706 121.391 119.600 0.142 0.000 2.326 139 M HA 0.476 4.960 4.480 0.006 0.000 0.292 139 M C 0.015 176.565 176.300 0.418 0.000 1.081 139 M CA -0.377 55.115 55.300 0.319 0.000 0.919 139 M CB 1.991 34.833 32.600 0.403 0.000 1.634 139 M HN 1.030 nan 8.290 nan 0.000 0.451 140 S N 1.959 117.898 115.700 0.398 0.000 2.655 140 S HA 0.268 4.742 4.470 0.006 0.000 0.265 140 S C 1.014 175.489 174.600 -0.208 0.000 1.240 140 S CA 0.022 58.349 58.200 0.212 0.000 0.986 140 S CB 1.097 64.341 63.200 0.073 0.000 0.985 140 S HN 0.850 nan 8.310 nan 0.000 0.562 141 S N -0.090 115.287 115.700 -0.540 0.000 2.507 141 S HA 0.002 4.476 4.470 0.006 0.000 0.235 141 S C 1.034 175.315 174.600 -0.531 0.000 0.988 141 S CA 0.465 57.969 58.200 -1.160 0.000 0.944 141 S CB -0.561 62.227 63.200 -0.687 0.000 0.762 141 S HN 0.751 nan 8.310 nan 0.000 0.526 142 K N 0.501 120.742 120.400 -0.264 0.000 2.374 142 K HA 0.316 4.640 4.320 0.006 0.000 0.196 142 K C 1.155 177.714 176.600 -0.069 0.000 1.023 142 K CA 0.326 56.533 56.287 -0.134 0.000 1.103 142 K CB 0.146 32.597 32.500 -0.081 0.000 0.848 142 K HN 0.486 nan 8.250 nan 0.000 0.528 143 G N 2.297 111.060 108.800 -0.062 0.000 2.159 143 G HA2 -0.292 3.671 3.960 0.006 0.000 0.256 143 G HA3 -0.292 3.671 3.960 0.006 0.000 0.256 143 G C -0.062 174.893 174.900 0.092 0.000 0.977 143 G CA 0.159 45.284 45.100 0.040 0.000 0.652 143 G HN 0.209 nan 8.290 nan 0.000 0.531 144 K N 0.989 121.445 120.400 0.093 0.000 2.312 144 K HA 0.626 4.950 4.320 0.006 0.000 0.287 144 K C 0.722 177.458 176.600 0.227 0.000 1.062 144 K CA -0.632 55.730 56.287 0.126 0.000 0.934 144 K CB 0.206 32.756 32.500 0.084 0.000 1.027 144 K HN 0.228 nan 8.250 nan 0.000 0.478 145 L N 6.405 127.733 121.223 0.176 0.000 2.380 145 L HA 0.268 4.611 4.340 0.006 0.000 0.273 145 L C -0.315 176.678 176.870 0.206 0.000 1.138 145 L CA -0.339 54.597 54.840 0.160 0.000 0.832 145 L CB 0.045 42.147 42.059 0.071 0.000 1.124 145 L HN 0.751 nan 8.230 nan 0.000 0.454 146 Y N 0.862 121.198 120.300 0.059 0.000 2.638 146 Y HA 0.727 5.285 4.550 0.012 0.000 0.335 146 Y C -0.193 175.733 175.900 0.042 0.000 1.155 146 Y CA -1.396 56.716 58.100 0.020 0.000 1.046 146 Y CB 1.128 39.601 38.460 0.022 0.000 1.303 146 Y HN 0.462 nan 8.280 nan 0.000 0.460 147 G N 0.874 109.702 108.800 0.047 0.000 2.353 147 G HA2 0.430 4.394 3.960 0.006 0.000 0.284 147 G HA3 0.430 4.394 3.960 0.006 0.000 0.284 147 G C -1.133 173.972 174.900 0.341 0.000 1.172 147 G CA -0.580 44.545 45.100 0.042 0.000 0.854 147 G HN 0.665 nan 8.290 nan 0.000 0.485 148 S N 3.050 118.935 115.700 0.309 0.000 2.530 148 S HA 0.539 5.013 4.470 0.006 0.000 0.322 148 S C -1.037 173.701 174.600 0.230 0.000 1.085 148 S CA -1.652 56.665 58.200 0.195 0.000 1.096 148 S CB 1.988 65.160 63.200 -0.047 0.000 0.988 148 S HN 0.439 nan 8.310 nan 0.000 0.466 149 P HA 0.066 nan 4.420 nan 0.000 0.230 149 P C -0.104 177.329 177.300 0.221 0.000 1.158 149 P CA 0.594 63.612 63.100 -0.138 0.000 0.769 149 P CB -0.274 31.324 31.700 -0.171 0.000 0.807 150 F N -3.134 116.991 119.950 0.292 0.000 2.603 150 F HA 0.619 5.148 4.527 0.002 0.000 0.317 150 F C -0.555 175.386 175.800 0.235 0.000 1.066 150 F CA -2.477 55.691 58.000 0.279 0.000 0.941 150 F CB 0.310 39.400 39.000 0.151 0.000 1.291 150 F HN -0.365 nan 8.300 nan 0.000 0.472 151 F N 2.729 122.704 119.950 0.042 0.000 2.504 151 F HA 0.537 5.067 4.527 0.005 0.000 0.369 151 F C 0.341 176.061 175.800 -0.133 0.000 1.082 151 F CA -0.215 57.514 58.000 -0.452 0.000 1.216 151 F CB 0.479 39.148 39.000 -0.550 0.000 1.108 151 F HN 0.849 nan 8.300 nan 0.000 0.554 152 T N 1.140 115.429 114.554 -0.442 0.000 2.804 152 T HA 0.267 4.621 4.350 0.006 0.000 0.290 152 T C 0.364 174.741 174.700 -0.539 0.000 1.099 152 T CA -0.395 61.495 62.100 -0.350 0.000 1.011 152 T CB 1.373 70.198 68.868 -0.072 0.000 1.291 152 T HN 0.433 nan 8.240 nan 0.000 0.523 153 D N -0.559 119.638 120.400 -0.339 0.000 2.378 153 D HA -0.047 4.597 4.640 0.006 0.000 0.227 153 D C 0.884 177.012 176.300 -0.286 0.000 1.012 153 D CA 0.518 54.324 54.000 -0.324 0.000 0.905 153 D CB -0.144 40.528 40.800 -0.213 0.000 0.895 153 D HN 0.794 nan 8.370 nan 0.000 0.532 154 E N -0.839 119.229 120.200 -0.219 0.000 2.476 154 E HA 0.118 4.472 4.350 0.006 0.000 0.196 154 E C 0.468 176.914 176.600 -0.257 0.000 1.029 154 E CA -0.177 56.125 56.400 -0.164 0.000 0.896 154 E CB 0.368 30.116 29.700 0.079 0.000 1.012 154 E HN 0.278 nan 8.360 nan 0.000 0.475 155 C N 1.167 120.295 119.300 -0.287 0.000 2.974 155 C HA 0.114 4.577 4.460 0.006 0.000 0.282 155 C C 1.068 176.000 174.990 -0.096 0.000 1.292 155 C CA -0.337 58.619 59.018 -0.103 0.000 1.710 155 C CB -0.968 26.780 27.740 0.013 0.000 2.036 155 C HN 0.264 nan 8.230 nan 0.000 0.629 156 T N -0.857 113.452 114.554 -0.410 0.000 2.824 156 T HA 0.745 5.099 4.350 0.006 0.000 0.280 156 T C -0.938 173.444 174.700 -0.531 0.000 0.995 156 T CA -0.153 61.778 62.100 -0.281 0.000 1.009 156 T CB 1.316 69.997 68.868 -0.311 0.000 0.955 156 T HN 0.123 nan 8.240 nan 0.000 0.452 157 F N 0.468 120.497 119.950 0.130 0.000 2.578 157 F HA 0.473 5.003 4.527 0.005 0.000 0.311 157 F C 0.361 176.280 175.800 0.197 0.000 1.094 157 F CA -1.248 56.860 58.000 0.179 0.000 0.923 157 F CB 2.359 41.496 39.000 0.229 0.000 1.230 157 F HN 0.406 nan 8.300 nan 0.000 0.450 158 K N 1.760 122.366 120.400 0.344 0.000 2.312 158 K HA 0.155 4.479 4.320 0.006 0.000 0.287 158 K C -0.378 176.329 176.600 0.179 0.000 1.062 158 K CA -0.326 56.101 56.287 0.234 0.000 0.934 158 K CB 1.090 33.691 32.500 0.169 0.000 1.027 158 K HN 0.618 nan 8.250 nan 0.000 0.478 159 E N 4.863 125.131 120.200 0.114 0.000 2.044 159 E HA 0.135 4.488 4.350 0.006 0.000 0.282 159 E C -0.922 175.627 176.600 -0.085 0.000 1.031 159 E CA -0.374 55.970 56.400 -0.095 0.000 0.824 159 E CB 0.381 30.113 29.700 0.052 0.000 1.076 159 E HN 0.424 nan 8.360 nan 0.000 0.395 160 I N 5.544 126.036 120.570 -0.130 0.000 2.339 160 I HA 0.161 4.335 4.170 0.006 0.000 0.290 160 I C -0.127 175.955 176.117 -0.058 0.000 0.994 160 I CA -1.023 60.257 61.300 -0.033 0.000 1.191 160 I CB 1.098 39.133 38.000 0.059 0.000 1.343 160 I HN 0.479 nan 8.210 nan 0.000 0.458 161 L N 8.209 129.416 121.223 -0.026 0.000 2.456 161 L HA 0.325 4.669 4.340 0.006 0.000 0.272 161 L C -0.610 176.244 176.870 -0.026 0.000 1.189 161 L CA 0.801 55.630 54.840 -0.017 0.000 0.846 161 L CB 0.274 42.335 42.059 0.003 0.000 1.111 161 L HN 0.452 nan 8.230 nan 0.000 0.475 162 L N 4.489 125.695 121.223 -0.029 0.000 2.256 162 L HA 0.645 4.989 4.340 0.006 0.000 0.261 162 L C -2.145 174.719 176.870 -0.010 0.000 1.022 162 L CA -2.168 52.628 54.840 -0.074 0.000 0.828 162 L CB 1.398 43.323 42.059 -0.224 0.000 1.374 162 L HN 0.470 nan 8.230 nan 0.000 0.436 163 P HA 0.101 nan 4.420 nan 0.000 0.269 163 P C -0.686 176.680 177.300 0.110 0.000 1.215 163 P CA 0.134 63.251 63.100 0.029 0.000 0.780 163 P CB 0.173 31.878 31.700 0.009 0.000 0.898 164 N N 0.813 119.582 118.700 0.116 0.000 2.735 164 N HA -0.280 4.463 4.740 0.006 0.000 0.248 164 N C 0.003 175.620 175.510 0.177 0.000 1.083 164 N CA 0.437 53.590 53.050 0.170 0.000 0.703 164 N CB -1.560 37.076 38.487 0.249 0.000 1.005 164 N HN 0.572 nan 8.380 nan 0.000 0.550 165 N N -2.072 116.689 118.700 0.102 0.000 2.778 165 N HA -0.233 4.511 4.740 0.006 0.000 0.249 165 N C -0.843 174.678 175.510 0.018 0.000 1.069 165 N CA 1.340 54.412 53.050 0.038 0.000 0.831 165 N CB -0.910 37.569 38.487 -0.014 0.000 1.142 165 N HN 0.538 nan 8.380 nan 0.000 0.573 166 Y N 0.361 120.672 120.300 0.018 0.000 2.298 166 Y HA 0.441 4.995 4.550 0.006 0.000 0.329 166 Y C 1.044 176.940 175.900 -0.006 0.000 1.293 166 Y CA -0.067 58.056 58.100 0.038 0.000 1.388 166 Y CB 0.695 39.151 38.460 -0.007 0.000 1.309 166 Y HN 0.049 nan 8.280 nan 0.000 0.544 167 N N 0.223 119.049 118.700 0.210 0.000 2.229 167 N HA 0.656 5.400 4.740 0.006 0.000 0.298 167 N C -1.441 174.089 175.510 0.035 0.000 1.114 167 N CA -0.698 52.358 53.050 0.010 0.000 0.776 167 N CB 2.086 40.491 38.487 -0.137 0.000 1.501 167 N HN 0.640 nan 8.380 nan 0.000 0.474 168 A N 1.031 123.789 122.820 -0.103 0.000 2.337 168 A HA 0.728 5.051 4.320 0.006 0.000 0.331 168 A C -1.598 175.894 177.584 -0.153 0.000 1.137 168 A CA -0.422 51.684 52.037 0.114 0.000 0.807 168 A CB 0.634 19.745 19.000 0.185 0.000 1.250 168 A HN 0.615 nan 8.150 nan 0.000 0.468 169 Y N 0.475 120.991 120.300 0.360 0.000 2.338 169 Y HA 0.419 4.973 4.550 0.006 0.000 0.328 169 Y C 0.225 176.285 175.900 0.267 0.000 0.965 169 Y CA -0.280 57.951 58.100 0.218 0.000 1.208 169 Y CB 1.651 40.061 38.460 -0.082 0.000 1.132 169 Y HN 0.792 nan 8.280 nan 0.000 0.469 170 E N 2.129 122.477 120.200 0.247 0.000 2.191 170 E HA 0.331 4.685 4.350 0.006 0.000 0.278 170 E C -0.418 176.259 176.600 0.129 0.000 0.972 170 E CA -0.608 55.684 56.400 -0.180 0.000 0.804 170 E CB 1.224 30.588 29.700 -0.560 0.000 1.110 170 E HN 0.528 nan 8.360 nan 0.000 0.394 171 S N 3.708 119.453 115.700 0.074 0.000 2.544 171 S HA -0.105 4.368 4.470 0.006 0.000 0.290 171 S C 0.581 175.104 174.600 -0.128 0.000 1.276 171 S CA -0.013 58.174 58.200 -0.023 0.000 1.075 171 S CB 0.204 63.447 63.200 0.072 0.000 0.849 171 S HN 0.658 nan 8.310 nan 0.000 0.494 172 Y N 4.704 124.818 120.300 -0.310 0.000 2.220 172 Y HA 0.033 4.586 4.550 0.005 0.000 0.291 172 Y C 2.227 177.950 175.900 -0.295 0.000 1.129 172 Y CA 1.985 59.938 58.100 -0.245 0.000 1.161 172 Y CB -0.141 38.175 38.460 -0.239 0.000 0.997 172 Y HN 0.778 nan 8.280 nan 0.000 0.522 173 K N -0.987 119.200 120.400 -0.355 0.000 2.155 173 K HA -0.095 4.229 4.320 0.006 0.000 0.203 173 K C -0.764 175.367 176.600 -0.781 0.000 1.052 173 K CA 0.847 56.755 56.287 -0.633 0.000 0.948 173 K CB -0.048 31.925 32.500 -0.878 0.000 0.728 173 K HN 0.261 nan 8.250 nan 0.000 0.448 174 Y N 1.073 121.295 120.300 -0.130 0.000 2.863 174 Y HA 0.358 4.911 4.550 0.006 0.000 0.348 174 Y C -2.506 173.318 175.900 -0.127 0.000 1.028 174 Y CA -3.556 54.484 58.100 -0.100 0.000 1.213 174 Y CB 0.655 39.087 38.460 -0.048 0.000 1.120 174 Y HN -0.008 nan 8.280 nan 0.000 0.598 175 P HA 0.096 nan 4.420 nan 0.000 0.265 175 P C 1.021 178.301 177.300 -0.034 0.000 1.187 175 P CA 1.638 64.680 63.100 -0.096 0.000 0.766 175 P CB 0.756 32.400 31.700 -0.094 0.000 0.820 176 G N 1.398 110.149 108.800 -0.083 0.000 2.175 176 G HA2 -0.246 3.718 3.960 0.006 0.000 0.244 176 G HA3 -0.246 3.718 3.960 0.006 0.000 0.244 176 G C 0.036 175.009 174.900 0.122 0.000 0.982 176 G CA -0.270 44.888 45.100 0.097 0.000 0.641 176 G HN 0.463 nan 8.290 nan 0.000 0.527 177 M N 0.140 119.671 119.600 -0.115 0.000 2.294 177 M HA 0.716 5.199 4.480 0.006 0.000 0.335 177 M C -0.826 175.375 176.300 -0.165 0.000 1.079 177 M CA -0.519 54.807 55.300 0.043 0.000 0.982 177 M CB 1.350 34.014 32.600 0.107 0.000 1.651 177 M HN 0.038 nan 8.290 nan 0.000 0.437 178 F N 2.079 122.148 119.950 0.198 0.000 2.577 178 F HA 0.582 5.113 4.527 0.006 0.000 0.318 178 F C 0.124 176.054 175.800 0.216 0.000 1.065 178 F CA -0.923 57.215 58.000 0.230 0.000 0.929 178 F CB 1.111 40.236 39.000 0.208 0.000 1.237 178 F HN 0.383 nan 8.300 nan 0.000 0.468 179 I N 2.349 123.143 120.570 0.373 0.000 2.648 179 I HA 0.441 4.615 4.170 0.006 0.000 0.284 179 I C 0.115 176.479 176.117 0.412 0.000 1.153 179 I CA 0.130 61.557 61.300 0.212 0.000 1.426 179 I CB 0.453 38.383 38.000 -0.117 0.000 1.381 179 I HN 0.709 nan 8.210 nan 0.000 0.571 180 A N 7.212 130.234 122.820 0.336 0.000 2.589 180 A HA 0.797 5.121 4.320 0.006 0.000 0.296 180 A C -1.314 176.405 177.584 0.225 0.000 1.062 180 A CA -0.555 51.685 52.037 0.338 0.000 0.686 180 A CB 1.417 20.532 19.000 0.192 0.000 1.282 180 A HN 0.588 nan 8.150 nan 0.000 0.404 181 L N 1.424 122.729 121.223 0.138 0.000 2.362 181 L HA 0.722 5.065 4.340 0.006 0.000 0.271 181 L C 0.816 177.639 176.870 -0.078 0.000 1.002 181 L CA -0.793 54.057 54.840 0.016 0.000 0.818 181 L CB 2.335 44.411 42.059 0.028 0.000 1.298 181 L HN 0.951 nan 8.230 nan 0.000 0.420 182 G N 0.411 109.139 108.800 -0.120 0.000 2.522 182 G HA2 0.263 4.227 3.960 0.006 0.000 0.304 182 G HA3 0.263 4.227 3.960 0.006 0.000 0.304 182 G C 0.598 175.412 174.900 -0.142 0.000 1.210 182 G CA -0.484 44.547 45.100 -0.116 0.000 0.960 182 G HN 0.816 nan 8.290 nan 0.000 0.497 183 K N -0.897 119.462 120.400 -0.068 0.000 2.360 183 K HA -0.124 4.200 4.320 0.006 0.000 0.201 183 K C 1.268 177.876 176.600 0.013 0.000 1.046 183 K CA 1.547 57.848 56.287 0.024 0.000 0.945 183 K CB -0.127 32.385 32.500 0.020 0.000 0.750 183 K HN 0.417 nan 8.250 nan 0.000 0.464 184 N N 0.527 119.149 118.700 -0.128 0.000 2.461 184 N HA 0.034 4.778 4.740 0.006 0.000 0.188 184 N C 1.057 176.300 175.510 -0.446 0.000 1.134 184 N CA 0.701 53.659 53.050 -0.153 0.000 0.878 184 N CB 0.355 38.779 38.487 -0.105 0.000 0.972 184 N HN 0.444 nan 8.380 nan 0.000 0.456 185 G N -2.070 106.145 108.800 -0.975 0.000 2.159 185 G HA2 -0.224 3.740 3.960 0.006 0.000 0.256 185 G HA3 -0.224 3.740 3.960 0.006 0.000 0.256 185 G C 0.205 174.703 174.900 -0.670 0.000 0.977 185 G CA 0.697 44.788 45.100 -1.681 0.000 0.652 185 G HN 0.874 nan 8.290 nan 0.000 0.531 186 K N 0.268 120.440 120.400 -0.381 0.000 2.185 186 K HA 0.903 5.227 4.320 0.006 0.000 0.240 186 K C 0.845 177.368 176.600 -0.129 0.000 0.983 186 K CA 0.425 56.594 56.287 -0.197 0.000 0.873 186 K CB 0.431 32.851 32.500 -0.133 0.000 1.118 186 K HN 1.449 nan 8.250 nan 0.000 0.441 187 T N -0.532 113.982 114.554 -0.065 0.000 2.900 187 T HA 0.385 4.739 4.350 0.006 0.000 0.307 187 T C 0.063 174.761 174.700 -0.005 0.000 1.065 187 T CA -0.261 61.831 62.100 -0.013 0.000 1.105 187 T CB 0.232 69.106 68.868 0.010 0.000 0.979 187 T HN 0.510 nan 8.240 nan 0.000 0.544 188 K N 0.823 121.239 120.400 0.027 0.000 2.281 188 K HA 0.403 4.726 4.320 0.006 0.000 0.242 188 K C -0.170 176.465 176.600 0.059 0.000 0.971 188 K CA -1.197 55.108 56.287 0.030 0.000 0.834 188 K CB 1.234 33.751 32.500 0.029 0.000 1.181 188 K HN 0.431 nan 8.250 nan 0.000 0.435 189 K N 0.787 121.218 120.400 0.053 0.000 2.368 189 K HA 0.032 4.355 4.320 0.006 0.000 0.282 189 K C 1.159 177.820 176.600 0.101 0.000 1.035 189 K CA 0.091 56.418 56.287 0.067 0.000 0.973 189 K CB 0.956 33.482 32.500 0.044 0.000 0.957 189 K HN 0.948 nan 8.250 nan 0.000 0.474 190 G N 2.582 111.459 108.800 0.128 0.000 2.470 190 G HA2 -0.248 3.715 3.960 0.006 0.000 0.220 190 G HA3 -0.248 3.715 3.960 0.006 0.000 0.220 190 G C 0.840 175.847 174.900 0.179 0.000 1.121 190 G CA 0.455 45.665 45.100 0.183 0.000 0.766 190 G HN 0.668 nan 8.290 nan 0.000 0.553 191 N N -0.475 118.294 118.700 0.115 0.000 2.276 191 N HA 0.096 4.840 4.740 0.006 0.000 0.212 191 N C 1.168 176.728 175.510 0.084 0.000 1.127 191 N CA -0.266 52.844 53.050 0.100 0.000 0.834 191 N CB 0.074 38.591 38.487 0.050 0.000 1.014 191 N HN 0.280 nan 8.380 nan 0.000 0.491 192 R N -0.116 120.435 120.500 0.086 0.000 2.572 192 R HA 0.226 4.569 4.340 0.006 0.000 0.370 192 R C -0.277 176.056 176.300 0.055 0.000 1.005 192 R CA -0.152 55.982 56.100 0.057 0.000 1.146 192 R CB 1.150 31.473 30.300 0.038 0.000 1.390 192 R HN 0.190 nan 8.270 nan 0.000 0.553 193 V N -2.164 117.804 119.914 0.091 0.000 3.078 193 V HA 0.769 4.893 4.120 0.006 0.000 0.311 193 V C -0.413 175.714 176.094 0.055 0.000 1.138 193 V CA -1.006 61.331 62.300 0.061 0.000 1.007 193 V CB 2.120 33.991 31.823 0.079 0.000 1.045 193 V HN 0.121 nan 8.190 nan 0.000 0.432 194 S N 0.816 116.477 115.700 -0.066 0.000 2.568 194 S HA 0.695 5.169 4.470 0.006 0.000 0.293 194 S C -1.961 172.409 174.600 -0.383 0.000 1.089 194 S CA -1.298 56.782 58.200 -0.199 0.000 0.945 194 S CB 2.046 65.182 63.200 -0.106 0.000 1.077 194 S HN 0.751 nan 8.310 nan 0.000 0.485 195 P HA -0.075 nan 4.420 nan 0.000 0.228 195 P C 1.260 178.515 177.300 -0.074 0.000 1.151 195 P CA 1.255 64.042 63.100 -0.521 0.000 0.770 195 P CB -0.554 30.748 31.700 -0.662 0.000 0.786 196 T N -4.706 109.793 114.554 -0.093 0.000 3.088 196 T HA 0.132 4.485 4.350 0.006 0.000 0.259 196 T C 1.015 175.660 174.700 -0.092 0.000 1.122 196 T CA 0.083 62.174 62.100 -0.015 0.000 1.095 196 T CB -0.560 68.281 68.868 -0.044 0.000 0.930 196 T HN 0.002 nan 8.240 nan 0.000 0.508 197 M N 1.301 120.791 119.600 -0.183 0.000 2.211 197 M HA 0.459 4.942 4.480 0.006 0.000 0.356 197 M C 1.842 177.760 176.300 -0.636 0.000 1.216 197 M CA -0.382 54.740 55.300 -0.297 0.000 1.134 197 M CB 1.261 33.749 32.600 -0.188 0.000 1.564 197 M HN 0.162 nan 8.290 nan 0.000 0.463 198 K N 2.302 122.313 120.400 -0.647 0.000 2.211 198 K HA -0.068 4.256 4.320 0.006 0.000 0.204 198 K C 1.488 177.771 176.600 -0.529 0.000 1.047 198 K CA 2.029 57.847 56.287 -0.781 0.000 0.935 198 K CB -1.472 30.766 32.500 -0.437 0.000 0.728 198 K HN 0.794 nan 8.250 nan 0.000 0.452 199 V N -0.882 118.829 119.914 -0.339 0.000 3.026 199 V HA -0.122 4.001 4.120 0.006 0.000 0.265 199 V C 2.113 178.100 176.094 -0.178 0.000 1.121 199 V CA 2.007 64.168 62.300 -0.231 0.000 1.142 199 V CB -1.239 30.508 31.823 -0.127 0.000 0.730 199 V HN 0.696 nan 8.190 nan 0.000 0.503 200 T N -3.282 111.201 114.554 -0.118 0.000 3.069 200 T HA 0.206 4.560 4.350 0.006 0.000 0.252 200 T C 0.363 175.263 174.700 0.332 0.000 1.053 200 T CA -0.196 62.011 62.100 0.179 0.000 0.964 200 T CB -0.468 68.505 68.868 0.174 0.000 1.005 200 T HN 0.554 nan 8.240 nan 0.000 0.532 201 H N 1.005 119.973 119.070 -0.169 0.000 2.652 201 H HA 0.550 5.110 4.556 0.006 0.000 0.298 201 H C -1.121 174.168 175.328 -0.065 0.000 1.076 201 H CA -1.855 54.160 56.048 -0.054 0.000 1.360 201 H CB -0.197 29.410 29.762 -0.258 0.000 1.421 201 H HN 0.251 nan 8.280 nan 0.000 0.464 202 F N 2.705 122.958 119.950 0.505 0.000 2.493 202 F HA 0.235 4.766 4.527 0.006 0.000 0.329 202 F C -0.188 175.808 175.800 0.327 0.000 1.126 202 F CA -1.001 57.262 58.000 0.439 0.000 0.937 202 F CB 1.452 40.687 39.000 0.392 0.000 1.146 202 F HN 0.291 nan 8.300 nan 0.000 0.442 203 L N 6.646 128.028 121.223 0.266 0.000 2.257 203 L HA 0.609 4.953 4.340 0.006 0.000 0.290 203 L C -2.622 174.303 176.870 0.092 0.000 1.044 203 L CA -2.338 52.409 54.840 -0.155 0.000 0.810 203 L CB 0.846 42.571 42.059 -0.556 0.000 1.193 203 L HN 0.241 nan 8.230 nan 0.000 0.425 204 P HA 0.267 nan 4.420 nan 0.000 0.271 204 P C -1.042 176.288 177.300 0.050 0.000 1.226 204 P CA 0.062 63.223 63.100 0.101 0.000 0.765 204 P CB 0.594 32.348 31.700 0.091 0.000 0.835 205 R N 1.580 122.124 120.500 0.072 0.000 2.855 205 R HA 0.687 5.031 4.340 0.006 0.000 0.266 205 R C 0.136 176.446 176.300 0.017 0.000 1.034 205 R CA -1.094 55.024 56.100 0.031 0.000 0.944 205 R CB 0.538 30.858 30.300 0.033 0.000 1.219 205 R HN 0.303 nan 8.270 nan 0.000 0.474 206 L N 0.000 121.215 121.223 -0.013 0.000 2.949 206 L HA 0.000 4.344 4.340 0.006 0.000 0.249 206 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 206 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502