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 2i2v_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 L N 2.885 124.063 121.223 -0.076 0.000 4.057 2 L HA 0.363 4.703 4.340 0.000 0.000 0.264 2 L C -1.410 175.255 176.870 -0.341 0.000 1.024 2 L CA 0.186 54.941 54.840 -0.140 0.000 1.268 2 L CB 1.092 43.086 42.059 -0.108 0.000 2.019 2 L HN 0.652 nan 8.230 nan 0.000 0.637 3 Q N 3.511 123.072 119.800 -0.399 0.000 2.575 3 Q HA 0.696 5.036 4.340 0.000 0.000 0.290 3 Q C -2.862 172.841 176.000 -0.495 0.000 0.963 3 Q CA -2.044 53.306 55.803 -0.754 0.000 0.783 3 Q CB 1.906 30.010 28.738 -1.056 0.000 1.467 3 Q HN 0.304 nan 8.270 nan 0.000 0.402 4 P HA 0.105 nan 4.420 nan 0.000 0.270 4 P C 0.039 177.214 177.300 -0.208 0.000 1.242 4 P CA -0.218 62.749 63.100 -0.221 0.000 0.768 4 P CB 0.641 32.206 31.700 -0.224 0.000 0.820 5 K N 2.210 122.559 120.400 -0.084 0.000 2.218 5 K HA -0.150 4.170 4.320 0.000 0.000 0.205 5 K C 0.894 177.471 176.600 -0.039 0.000 1.046 5 K CA 1.299 57.550 56.287 -0.060 0.000 0.933 5 K CB 0.098 32.578 32.500 -0.032 0.000 0.728 5 K HN 0.485 nan 8.250 nan 0.000 0.454 6 R N -0.017 120.466 120.500 -0.029 0.000 2.643 6 R HA 0.149 4.489 4.340 0.000 0.000 0.269 6 R C -1.743 174.571 176.300 0.023 0.000 1.037 6 R CA -0.417 55.683 56.100 -0.000 0.000 0.894 6 R CB 1.749 32.043 30.300 -0.009 0.000 1.238 6 R HN -0.059 nan 8.270 nan 0.000 0.459 7 T N 0.767 115.352 114.554 0.052 0.000 2.991 7 T HA 0.276 4.626 4.350 0.000 0.000 0.303 7 T C 0.223 174.924 174.700 0.001 0.000 1.015 7 T CA -1.064 61.084 62.100 0.080 0.000 1.007 7 T CB 1.779 70.775 68.868 0.213 0.000 1.034 7 T HN 0.545 nan 8.240 nan 0.000 0.446 8 K N 0.739 121.088 120.400 -0.086 0.000 2.211 8 K HA 0.212 4.532 4.320 0.000 0.000 0.204 8 K C -0.443 175.830 176.600 -0.545 0.000 1.047 8 K CA 1.097 57.183 56.287 -0.336 0.000 0.935 8 K CB -0.210 32.032 32.500 -0.431 0.000 0.728 8 K HN 0.625 nan 8.250 nan 0.000 0.452 9 F N -0.445 119.528 119.950 0.039 0.000 2.547 9 F HA 0.354 4.881 4.527 0.000 0.000 0.316 9 F C 0.936 176.759 175.800 0.037 0.000 1.121 9 F CA -1.144 56.869 58.000 0.021 0.000 0.911 9 F CB 1.693 40.689 39.000 -0.007 0.000 1.179 9 F HN -0.365 nan 8.300 nan 0.000 0.443 10 R N 1.396 122.033 120.500 0.228 0.000 2.096 10 R HA -0.030 4.310 4.340 0.000 0.000 0.235 10 R C -0.258 176.067 176.300 0.043 0.000 1.127 10 R CA 1.033 57.207 56.100 0.122 0.000 0.968 10 R CB -0.142 30.207 30.300 0.082 0.000 0.861 10 R HN 0.549 nan 8.270 nan 0.000 0.440 11 K N 0.132 120.551 120.400 0.031 0.000 2.507 11 K HA 0.329 4.649 4.320 0.000 0.000 0.252 11 K C -0.572 175.995 176.600 -0.055 0.000 0.943 11 K CA -0.308 55.947 56.287 -0.054 0.000 0.808 11 K CB 2.681 35.141 32.500 -0.066 0.000 1.142 11 K HN -0.116 nan 8.250 nan 0.000 0.426 12 M N 2.721 122.285 119.600 -0.060 0.000 2.250 12 M HA 0.154 4.634 4.480 0.000 0.000 0.344 12 M C 0.993 177.296 176.300 0.005 0.000 1.150 12 M CA 0.035 55.316 55.300 -0.031 0.000 1.147 12 M CB 0.648 33.251 32.600 0.005 0.000 1.498 12 M HN 0.709 nan 8.290 nan 0.000 0.461 13 H N 1.487 120.518 119.070 -0.064 0.000 4.471 13 H HA -0.080 4.476 4.556 0.000 0.000 0.295 13 H C 1.060 176.352 175.328 -0.060 0.000 0.943 13 H CA 1.502 57.511 56.048 -0.066 0.000 0.826 13 H CB 0.475 30.203 29.762 -0.058 0.000 2.034 13 H HN 0.567 nan 8.280 nan 0.000 1.397 14 K N -1.994 118.460 120.400 0.091 0.000 2.971 14 K HA 0.184 4.504 4.320 0.000 0.000 0.223 14 K C 0.598 177.206 176.600 0.013 0.000 1.864 14 K CA 0.626 56.916 56.287 0.005 0.000 1.245 14 K CB 0.766 33.235 32.500 -0.052 0.000 2.182 14 K HN 0.705 nan 8.250 nan 0.000 0.504 15 G N 1.998 110.797 108.800 -0.000 0.000 2.564 15 G HA2 -0.293 3.667 3.960 0.000 0.000 0.273 15 G HA3 -0.293 3.667 3.960 0.000 0.000 0.273 15 G C -1.033 173.869 174.900 0.004 0.000 1.242 15 G CA 0.519 45.624 45.100 0.009 0.000 0.951 15 G HN 0.601 nan 8.290 nan 0.000 0.564 16 R N -1.153 119.354 120.500 0.013 0.000 2.824 16 R HA 0.321 4.661 4.340 0.000 0.000 0.267 16 R C -1.143 175.167 176.300 0.017 0.000 1.035 16 R CA -0.713 55.394 56.100 0.012 0.000 0.887 16 R CB 0.061 30.363 30.300 0.004 0.000 1.262 16 R HN 0.603 nan 8.270 nan 0.000 0.487 17 N N 0.897 119.608 118.700 0.018 0.000 2.479 17 N HA 0.198 4.938 4.740 0.000 0.000 0.257 17 N C -0.171 175.348 175.510 0.015 0.000 1.232 17 N CA -0.414 52.647 53.050 0.019 0.000 0.920 17 N CB 0.501 39.000 38.487 0.020 0.000 1.105 17 N HN 0.364 nan 8.380 nan 0.000 0.444 18 R N 1.214 121.723 120.500 0.015 0.000 2.690 18 R HA 0.326 4.666 4.340 0.000 0.000 0.419 18 R C 0.159 176.465 176.300 0.011 0.000 1.090 18 R CA -0.539 55.568 56.100 0.012 0.000 1.064 18 R CB -0.351 29.956 30.300 0.012 0.000 1.391 18 R HN 0.900 nan 8.270 nan 0.000 0.586 19 G N 1.490 110.296 108.800 0.011 0.000 2.955 19 G HA2 -0.208 3.752 3.960 0.000 0.000 0.604 19 G HA3 -0.208 3.752 3.960 0.000 0.000 0.604 19 G C -0.445 174.460 174.900 0.009 0.000 1.572 19 G CA -0.557 44.549 45.100 0.010 0.000 1.016 19 G HN 0.258 nan 8.290 nan 0.000 0.569 20 L N -2.100 119.127 121.223 0.007 0.000 2.912 20 L HA 0.018 4.358 4.340 0.000 0.000 0.582 20 L C 1.276 178.150 176.870 0.006 0.000 1.001 20 L CA 1.038 55.881 54.840 0.006 0.000 1.305 20 L CB -2.378 39.684 42.059 0.005 0.000 1.620 20 L HN 2.434 nan 8.230 nan 0.000 0.785 21 A N 4.063 126.886 122.820 0.004 0.000 2.260 21 A HA 0.647 4.967 4.320 0.000 0.000 0.278 21 A C 1.090 178.676 177.584 0.004 0.000 1.269 21 A CA 0.335 52.375 52.037 0.005 0.000 0.824 21 A CB 0.377 19.378 19.000 0.002 0.000 1.238 21 A HN 0.751 nan 8.150 nan 0.000 0.507 22 Q N -1.157 118.646 119.800 0.005 0.000 2.532 22 Q HA 0.146 4.486 4.340 0.000 0.000 0.247 22 Q C 1.153 177.153 176.000 -0.000 0.000 0.872 22 Q CA 1.008 56.813 55.803 0.003 0.000 0.963 22 Q CB -0.460 28.283 28.738 0.008 0.000 1.159 22 Q HN 0.804 nan 8.270 nan 0.000 0.598 23 G N 1.896 110.699 108.800 0.005 0.000 3.209 23 G HA2 0.295 4.255 3.960 0.000 0.000 0.274 23 G HA3 0.295 4.255 3.960 0.000 0.000 0.274 23 G C 0.289 175.185 174.900 -0.007 0.000 0.850 23 G CA 0.055 45.158 45.100 0.006 0.000 1.907 23 G HN 0.040 nan 8.290 nan 0.000 0.591 24 T N 1.419 115.964 114.554 -0.016 0.000 3.127 24 T HA -0.019 4.331 4.350 0.000 0.000 0.207 24 T C 1.043 175.724 174.700 -0.032 0.000 0.912 24 T CA 0.621 62.708 62.100 -0.022 0.000 2.256 24 T CB -0.298 68.558 68.868 -0.020 0.000 1.591 24 T HN 0.620 nan 8.240 nan 0.000 0.397 25 D N 2.953 123.329 120.400 -0.038 0.000 2.563 25 D HA 0.079 4.719 4.640 0.000 0.000 0.229 25 D C 0.513 176.772 176.300 -0.068 0.000 1.159 25 D CA -0.282 53.687 54.000 -0.052 0.000 0.869 25 D CB -0.126 40.640 40.800 -0.056 0.000 1.203 25 D HN 0.358 nan 8.370 nan 0.000 0.478 26 V N -0.533 119.333 119.914 -0.080 0.000 2.843 26 V HA 0.337 4.457 4.120 0.000 0.000 0.305 26 V C 0.355 176.345 176.094 -0.174 0.000 1.065 26 V CA -0.089 62.151 62.300 -0.100 0.000 1.116 26 V CB 1.055 32.814 31.823 -0.106 0.000 0.968 26 V HN 0.581 nan 8.190 nan 0.000 0.487 27 S N 2.994 118.543 115.700 -0.251 0.000 3.073 27 S HA 0.500 4.970 4.470 0.000 0.000 0.252 27 S C -0.243 173.768 174.600 -0.982 0.000 0.953 27 S CA -0.114 57.772 58.200 -0.523 0.000 1.105 27 S CB -0.087 62.780 63.200 -0.555 0.000 1.070 27 S HN 0.818 nan 8.310 nan 0.000 0.574 28 F N 0.283 119.927 119.950 -0.510 0.000 1.811 28 F HA 0.395 4.922 4.527 0.000 0.000 0.232 28 F C 2.010 177.206 175.800 -1.007 0.000 1.232 28 F CA 0.133 57.605 58.000 -0.880 0.000 1.312 28 F CB -0.618 37.453 39.000 -1.548 0.000 1.880 28 F HN 0.239 nan 8.300 nan 0.000 0.287 29 G N -0.099 108.191 108.800 -0.849 0.000 3.078 29 G HA2 0.290 4.250 3.960 0.000 0.000 0.163 29 G HA3 0.290 4.250 3.960 0.000 0.000 0.163 29 G C 0.656 175.423 174.900 -0.222 0.000 1.894 29 G CA 1.075 45.939 45.100 -0.393 0.000 0.951 29 G HN 0.548 nan 8.290 nan 0.000 0.446 30 S N -2.464 113.110 115.700 -0.210 0.000 2.775 30 S HA 0.392 4.862 4.470 0.000 0.000 0.227 30 S C 0.107 174.284 174.600 -0.705 0.000 0.845 30 S CA -0.327 57.597 58.200 -0.460 0.000 1.407 30 S CB -0.472 62.370 63.200 -0.598 0.000 1.259 30 S HN 0.328 nan 8.310 nan 0.000 0.612 31 F N 1.372 121.362 119.950 0.066 0.000 1.918 31 F HA 0.640 5.167 4.527 -0.000 0.000 0.223 31 F C 1.272 176.979 175.800 -0.155 0.000 1.269 31 F CA 0.261 58.246 58.000 -0.025 0.000 1.256 31 F CB -0.230 38.858 39.000 0.147 0.000 1.985 31 F HN 0.535 nan 8.300 nan 0.000 0.131 32 G N 1.599 110.568 108.800 0.281 0.000 2.795 32 G HA2 -0.127 3.833 3.960 0.000 0.000 0.664 32 G HA3 -0.127 3.833 3.960 0.000 0.000 0.664 32 G C -1.616 172.828 174.900 -0.760 0.000 1.381 32 G CA -0.693 44.318 45.100 -0.148 0.000 0.853 32 G HN 0.474 nan 8.290 nan 0.000 0.545 33 L N 0.126 120.922 121.223 -0.712 0.000 2.362 33 L HA 0.688 5.028 4.340 0.000 0.000 0.275 33 L C 0.321 177.051 176.870 -0.233 0.000 0.998 33 L CA -0.968 53.537 54.840 -0.558 0.000 0.820 33 L CB 1.965 43.694 42.059 -0.550 0.000 1.270 33 L HN 0.818 nan 8.230 nan 0.000 0.415 34 K N 1.446 121.759 120.400 -0.146 0.000 2.267 34 K HA 0.699 5.019 4.320 0.000 0.000 0.236 34 K C 0.385 176.963 176.600 -0.037 0.000 1.030 34 K CA 0.324 56.566 56.287 -0.076 0.000 0.930 34 K CB 1.692 34.162 32.500 -0.050 0.000 1.182 34 K HN 0.567 nan 8.250 nan 0.000 0.474 35 A N 0.035 122.843 122.820 -0.021 0.000 1.909 35 A HA 0.107 4.427 4.320 0.000 0.000 0.215 35 A C 0.737 178.324 177.584 0.006 0.000 1.392 35 A CA 1.668 53.702 52.037 -0.005 0.000 0.599 35 A CB -0.697 18.301 19.000 -0.004 0.000 1.029 35 A HN 0.793 nan 8.150 nan 0.000 0.480 36 V N -2.444 117.474 119.914 0.007 0.000 1.333 36 V HA -0.201 3.919 4.120 0.000 0.000 0.084 36 V C 0.859 176.962 176.094 0.014 0.000 2.194 36 V CA 1.223 63.531 62.300 0.013 0.000 3.006 36 V CB -2.105 29.730 31.823 0.019 0.000 1.399 36 V HN 1.569 nan 8.190 nan 0.000 1.053 37 G N -0.872 107.936 108.800 0.013 0.000 2.725 37 G HA2 0.763 4.723 3.960 0.000 0.000 0.288 37 G HA3 0.763 4.723 3.960 0.000 0.000 0.288 37 G C -1.110 173.798 174.900 0.014 0.000 1.399 37 G CA -0.950 44.159 45.100 0.014 0.000 0.859 37 G HN 0.277 nan 8.290 nan 0.000 0.479 38 R N -0.962 119.546 120.500 0.015 0.000 2.787 38 R HA 0.832 5.172 4.340 0.000 0.000 0.271 38 R C 0.174 176.485 176.300 0.018 0.000 0.993 38 R CA -0.059 56.050 56.100 0.016 0.000 0.993 38 R CB 2.058 32.367 30.300 0.014 0.000 1.155 38 R HN 1.179 nan 8.270 nan 0.000 0.486 39 G N 0.621 109.433 108.800 0.021 0.000 2.356 39 G HA2 0.138 4.098 3.960 0.000 0.000 0.266 39 G HA3 0.138 4.098 3.960 0.000 0.000 0.266 39 G C -1.797 173.122 174.900 0.031 0.000 1.312 39 G CA -1.070 44.045 45.100 0.025 0.000 0.922 39 G HN 0.636 nan 8.290 nan 0.000 0.480 40 R N -0.735 119.786 120.500 0.036 0.000 2.626 40 R HA 0.678 5.018 4.340 0.000 0.000 0.274 40 R C -1.181 175.146 176.300 0.044 0.000 1.031 40 R CA -1.043 55.085 56.100 0.047 0.000 0.898 40 R CB 1.579 31.917 30.300 0.064 0.000 1.222 40 R HN 0.467 nan 8.270 nan 0.000 0.455 41 L N 2.442 123.692 121.223 0.045 0.000 2.265 41 L HA 0.298 4.638 4.340 0.000 0.000 0.288 41 L C 0.680 177.579 176.870 0.048 0.000 1.058 41 L CA -0.753 54.111 54.840 0.040 0.000 0.809 41 L CB 1.731 43.811 42.059 0.036 0.000 1.179 41 L HN 0.831 nan 8.230 nan 0.000 0.429 42 T N 1.510 116.073 114.554 0.016 0.000 3.219 42 T HA -0.081 4.269 4.350 0.000 0.000 0.264 42 T C 1.582 176.308 174.700 0.042 0.000 1.178 42 T CA 0.767 62.860 62.100 -0.010 0.000 1.057 42 T CB -0.104 68.677 68.868 -0.146 0.000 0.919 42 T HN 0.885 nan 8.240 nan 0.000 0.545 43 A N 1.486 124.332 122.820 0.043 0.000 3.292 43 A HA -0.376 3.944 4.320 0.000 0.000 0.241 43 A C 1.687 179.288 177.584 0.029 0.000 0.569 43 A CA 2.065 54.117 52.037 0.025 0.000 1.149 43 A CB -1.846 17.172 19.000 0.030 0.000 1.321 43 A HN 0.519 nan 8.150 nan 0.000 0.679 44 R N 0.123 120.640 120.500 0.028 0.000 2.280 44 R HA -0.035 4.305 4.340 0.000 0.000 0.207 44 R C 2.080 178.392 176.300 0.020 0.000 1.043 44 R CA 1.553 57.664 56.100 0.019 0.000 1.006 44 R CB -0.210 30.089 30.300 -0.001 0.000 0.885 44 R HN 0.874 nan 8.270 nan 0.000 0.467 45 Q N -0.054 119.762 119.800 0.027 0.000 2.200 45 Q HA -0.049 4.291 4.340 0.000 0.000 0.197 45 Q C 2.107 178.164 176.000 0.094 0.000 0.953 45 Q CA 0.943 56.772 55.803 0.044 0.000 0.851 45 Q CB -0.238 28.522 28.738 0.038 0.000 0.938 45 Q HN 0.357 nan 8.270 nan 0.000 0.488 46 I N 0.061 120.706 120.570 0.126 0.000 2.300 46 I HA -0.255 3.915 4.170 0.000 0.000 0.252 46 I C 1.806 178.061 176.117 0.229 0.000 1.119 46 I CA 1.712 63.159 61.300 0.244 0.000 1.384 46 I CB -0.203 37.890 38.000 0.155 0.000 1.062 46 I HN -0.003 nan 8.210 nan 0.000 0.426 47 E N 1.377 121.649 120.200 0.121 0.000 2.060 47 E HA 0.027 4.377 4.350 0.000 0.000 0.189 47 E C 2.453 179.084 176.600 0.051 0.000 0.974 47 E CA 1.282 57.732 56.400 0.084 0.000 0.808 47 E CB -0.456 29.275 29.700 0.052 0.000 0.768 47 E HN 0.631 nan 8.360 nan 0.000 0.453 48 A N 1.508 124.353 122.820 0.042 0.000 1.978 48 A HA -0.138 4.182 4.320 0.000 0.000 0.220 48 A C 2.321 179.910 177.584 0.009 0.000 1.170 48 A CA 2.105 54.154 52.037 0.021 0.000 0.636 48 A CB -0.398 18.612 19.000 0.018 0.000 0.810 48 A HN 0.256 nan 8.150 nan 0.000 0.448 49 A N -0.700 122.130 122.820 0.016 0.000 1.878 49 A HA -0.005 4.315 4.320 0.000 0.000 0.213 49 A C 2.231 179.731 177.584 -0.141 0.000 1.192 49 A CA 1.280 53.287 52.037 -0.050 0.000 0.619 49 A CB -0.477 18.507 19.000 -0.027 0.000 0.837 49 A HN 0.505 nan 8.150 nan 0.000 0.446 50 R N -0.107 120.332 120.500 -0.101 0.000 2.080 50 R HA -0.176 4.164 4.340 0.000 0.000 0.236 50 R C 2.411 178.685 176.300 -0.043 0.000 1.137 50 R CA 1.815 57.864 56.100 -0.084 0.000 0.943 50 R CB -0.323 30.040 30.300 0.104 0.000 0.846 50 R HN 0.524 nan 8.270 nan 0.000 0.431 51 R N -0.008 120.485 120.500 -0.012 0.000 2.103 51 R HA -0.183 4.157 4.340 0.000 0.000 0.234 51 R C 2.432 178.716 176.300 -0.025 0.000 1.132 51 R CA 1.925 58.018 56.100 -0.012 0.000 0.925 51 R CB -0.684 29.614 30.300 -0.003 0.000 0.842 51 R HN 0.330 nan 8.270 nan 0.000 0.430 52 A N 1.347 124.150 122.820 -0.028 0.000 1.917 52 A HA -0.270 4.050 4.320 0.000 0.000 0.219 52 A C 2.216 179.774 177.584 -0.042 0.000 1.182 52 A CA 1.897 53.916 52.037 -0.029 0.000 0.633 52 A CB -0.652 18.334 19.000 -0.023 0.000 0.819 52 A HN 0.453 nan 8.150 nan 0.000 0.448 53 M N -0.733 118.831 119.600 -0.060 0.000 2.082 53 M HA -0.205 4.275 4.480 0.000 0.000 0.258 53 M C 2.170 178.427 176.300 -0.072 0.000 1.071 53 M CA 2.607 57.863 55.300 -0.073 0.000 1.103 53 M CB -0.636 31.902 32.600 -0.104 0.000 1.307 53 M HN 0.418 nan 8.290 nan 0.000 0.409 54 T N 0.405 114.928 114.554 -0.052 0.000 2.607 54 T HA -0.207 4.143 4.350 0.000 0.000 0.267 54 T C 1.090 175.764 174.700 -0.043 0.000 1.049 54 T CA 1.357 63.432 62.100 -0.041 0.000 1.162 54 T CB -0.446 68.405 68.868 -0.027 0.000 0.863 54 T HN 0.435 nan 8.240 nan 0.000 0.424 55 R N 1.392 121.870 120.500 -0.035 0.000 2.710 55 R HA 0.242 4.582 4.340 0.000 0.000 0.301 55 R C 0.302 176.579 176.300 -0.038 0.000 1.331 55 R CA 0.600 56.681 56.100 -0.032 0.000 0.996 55 R CB -0.592 29.693 30.300 -0.025 0.000 1.075 55 R HN 0.435 nan 8.270 nan 0.000 0.500 56 A N 2.105 124.899 122.820 -0.043 0.000 3.540 56 A HA -0.115 4.205 4.320 0.000 0.000 0.195 56 A C 0.871 178.423 177.584 -0.054 0.000 1.308 56 A CA 0.117 52.123 52.037 -0.051 0.000 1.221 56 A CB -0.332 18.628 19.000 -0.066 0.000 0.893 56 A HN 0.288 nan 8.150 nan 0.000 0.419 57 V N 1.036 120.912 119.914 -0.063 0.000 3.141 57 V HA 0.023 4.143 4.120 0.000 0.000 0.265 57 V C 1.394 177.468 176.094 -0.034 0.000 1.126 57 V CA 2.094 64.362 62.300 -0.054 0.000 1.141 57 V CB -1.113 30.674 31.823 -0.061 0.000 0.743 57 V HN 0.716 nan 8.190 nan 0.000 0.492 58 K N -0.615 119.764 120.400 -0.034 0.000 3.238 58 K HA -0.353 3.967 4.320 0.000 0.000 0.187 58 K C 1.836 178.422 176.600 -0.023 0.000 0.809 58 K CA 2.373 58.644 56.287 -0.026 0.000 0.511 58 K CB -1.062 31.425 32.500 -0.021 0.000 0.762 58 K HN 0.324 nan 8.250 nan 0.000 0.754 59 R N 1.629 122.117 120.500 -0.019 0.000 2.119 59 R HA 0.092 4.432 4.340 0.000 0.000 0.202 59 R C -0.165 176.125 176.300 -0.015 0.000 1.114 59 R CA 0.587 56.676 56.100 -0.018 0.000 1.089 59 R CB 0.257 30.548 30.300 -0.015 0.000 1.000 59 R HN 0.500 nan 8.270 nan 0.000 0.487 60 Q N 0.672 120.467 119.800 -0.007 0.000 2.352 60 Q HA 0.223 4.563 4.340 0.000 0.000 0.326 60 Q C 0.286 176.293 176.000 0.011 0.000 1.135 60 Q CA 1.010 56.815 55.803 0.004 0.000 1.000 60 Q CB 0.089 28.833 28.738 0.010 0.000 1.237 60 Q HN 0.528 nan 8.270 nan 0.000 0.409 61 G N 0.649 109.466 108.800 0.028 0.000 2.758 61 G HA2 -0.247 3.713 3.960 0.000 0.000 0.686 61 G HA3 -0.247 3.713 3.960 0.000 0.000 0.686 61 G C -1.199 173.711 174.900 0.017 0.000 1.389 61 G CA -0.280 44.852 45.100 0.053 0.000 0.845 61 G HN 0.684 nan 8.290 nan 0.000 0.572 62 K N -0.334 120.088 120.400 0.038 0.000 2.221 62 K HA 0.750 5.070 4.320 0.000 0.000 0.258 62 K C -0.171 176.372 176.600 -0.096 0.000 0.944 62 K CA -0.911 55.296 56.287 -0.134 0.000 0.823 62 K CB 0.878 33.220 32.500 -0.264 0.000 1.113 62 K HN 0.539 nan 8.250 nan 0.000 0.431 63 I N 2.592 123.027 120.570 -0.226 0.000 2.648 63 I HA 0.502 4.672 4.170 0.000 0.000 0.304 63 I C -0.546 175.467 176.117 -0.174 0.000 1.009 63 I CA -0.482 60.817 61.300 -0.002 0.000 1.114 63 I CB 1.148 39.177 38.000 0.048 0.000 1.293 63 I HN 0.486 nan 8.210 nan 0.000 0.449 64 W N 4.392 125.790 121.300 0.164 0.000 2.975 64 W HA 0.663 5.323 4.660 0.000 0.000 0.342 64 W C -1.031 175.548 176.519 0.101 0.000 1.168 64 W CA -0.559 56.824 57.345 0.063 0.000 1.141 64 W CB 1.943 31.398 29.460 -0.008 0.000 1.445 64 W HN 0.186 nan 8.180 nan 0.000 0.560 65 I N 2.780 123.472 120.570 0.202 0.000 2.595 65 I HA 0.195 4.365 4.170 0.000 0.000 0.276 65 I C 0.927 177.015 176.117 -0.048 0.000 1.109 65 I CA -0.544 60.757 61.300 0.001 0.000 1.084 65 I CB 1.450 39.466 38.000 0.027 0.000 1.206 65 I HN 0.282 nan 8.210 nan 0.000 0.486 66 R N 2.847 123.296 120.500 -0.086 0.000 2.319 66 R HA 0.134 4.474 4.340 0.000 0.000 0.204 66 R C 0.219 176.490 176.300 -0.048 0.000 0.954 66 R CA 0.287 56.349 56.100 -0.064 0.000 1.066 66 R CB 0.169 30.452 30.300 -0.028 0.000 0.991 66 R HN 0.500 nan 8.270 nan 0.000 0.486 67 V N -2.820 117.050 119.914 -0.074 0.000 2.815 67 V HA 0.695 4.815 4.120 0.000 0.000 0.314 67 V C -0.779 175.395 176.094 0.134 0.000 1.064 67 V CA -1.117 61.176 62.300 -0.012 0.000 0.952 67 V CB 2.049 33.810 31.823 -0.103 0.000 1.020 67 V HN -0.078 nan 8.190 nan 0.000 0.439 68 F N 3.773 123.696 119.950 -0.045 0.000 2.619 68 F HA 0.758 5.285 4.527 -0.000 0.000 0.308 68 F C -2.253 173.559 175.800 0.020 0.000 1.097 68 F CA -1.742 56.244 58.000 -0.024 0.000 0.953 68 F CB 2.764 41.747 39.000 -0.029 0.000 1.287 68 F HN 0.494 nan 8.300 nan 0.000 0.446 69 P HA -0.113 nan 4.420 nan 0.000 0.202 69 P C 0.309 177.595 177.300 -0.024 0.000 1.189 69 P CA 2.493 65.458 63.100 -0.225 0.000 0.921 69 P CB 0.179 31.698 31.700 -0.301 0.000 0.756 70 D N -1.729 118.615 120.400 -0.094 0.000 2.601 70 D HA -0.254 4.386 4.640 0.000 0.000 0.180 70 D C 0.273 176.878 176.300 0.507 0.000 1.213 70 D CA 2.148 56.275 54.000 0.211 0.000 1.112 70 D CB -2.057 38.924 40.800 0.302 0.000 1.132 70 D HN 0.398 nan 8.370 nan 0.000 0.418 71 K N 0.609 121.249 120.400 0.400 0.000 2.253 71 K HA 0.365 4.684 4.320 0.000 0.000 0.277 71 K C -1.995 174.632 176.600 0.044 0.000 1.053 71 K CA -2.046 54.380 56.287 0.233 0.000 0.892 71 K CB 1.483 34.057 32.500 0.123 0.000 1.102 71 K HN -0.154 nan 8.250 nan 0.000 0.469 72 P HA -0.207 nan 4.420 nan 0.000 0.203 72 P C -0.571 176.319 177.300 -0.683 0.000 1.002 72 P CA 0.723 63.279 63.100 -0.908 0.000 0.964 72 P CB 0.045 31.380 31.700 -0.609 0.000 0.727 73 I N -2.242 118.047 120.570 -0.468 0.000 7.690 73 I HA -0.131 4.039 4.170 0.000 0.000 0.126 73 I C 0.313 176.069 176.117 -0.601 0.000 1.844 73 I CA 0.360 61.375 61.300 -0.474 0.000 2.037 73 I CB -2.483 35.188 38.000 -0.547 0.000 3.696 73 I HN 0.228 nan 8.210 nan 0.000 0.169 74 T N 3.779 118.102 114.554 -0.384 0.000 2.897 74 T HA 0.804 5.154 4.350 0.000 0.000 0.278 74 T C -0.094 174.464 174.700 -0.236 0.000 0.981 74 T CA -0.644 61.270 62.100 -0.310 0.000 0.973 74 T CB 3.067 71.818 68.868 -0.195 0.000 1.092 74 T HN 0.509 nan 8.240 nan 0.000 0.543 75 E N 0.385 120.493 120.200 -0.153 0.000 2.304 75 E HA 0.272 4.622 4.350 0.000 0.000 0.277 75 E C -1.272 175.301 176.600 -0.045 0.000 0.898 75 E CA -0.739 55.619 56.400 -0.070 0.000 0.764 75 E CB 2.761 32.452 29.700 -0.015 0.000 1.216 75 E HN 0.621 nan 8.360 nan 0.000 0.419 76 K N 3.378 123.760 120.400 -0.030 0.000 2.227 76 K HA 0.367 4.687 4.320 0.000 0.000 0.280 76 K C -2.255 174.339 176.600 -0.009 0.000 1.041 76 K CA -1.543 54.731 56.287 -0.022 0.000 0.905 76 K CB 0.676 33.163 32.500 -0.022 0.000 1.068 76 K HN 0.144 nan 8.250 nan 0.000 0.470 77 P HA -0.130 nan 4.420 nan 0.000 0.272 77 P C 0.659 177.959 177.300 0.000 0.000 1.239 77 P CA -0.178 62.921 63.100 -0.001 0.000 0.807 77 P CB 0.505 32.203 31.700 -0.002 0.000 0.951 78 L N 0.108 121.333 121.223 0.002 0.000 1.855 78 L HA -0.093 4.247 4.340 0.000 0.000 0.232 78 L C 1.130 178.000 176.870 -0.000 0.000 1.090 78 L CA 0.963 55.805 54.840 0.002 0.000 0.843 78 L CB -1.228 40.833 42.059 0.003 0.000 0.895 78 L HN 0.360 nan 8.230 nan 0.000 0.431 79 A N 0.434 123.254 122.820 0.000 0.000 2.507 79 A HA 0.334 4.654 4.320 0.000 0.000 0.281 79 A C -0.458 177.125 177.584 -0.002 0.000 1.154 79 A CA 0.565 52.602 52.037 -0.001 0.000 0.828 79 A CB -0.510 18.489 19.000 -0.000 0.000 1.069 79 A HN 0.294 nan 8.150 nan 0.000 0.522 80 V N 5.011 124.923 119.914 -0.003 0.000 2.850 80 V HA 0.340 4.460 4.120 0.000 0.000 0.276 80 V C -0.211 175.879 176.094 -0.006 0.000 1.467 80 V CA -0.837 61.460 62.300 -0.005 0.000 0.926 80 V CB 1.031 32.850 31.823 -0.006 0.000 1.131 80 V HN 1.085 nan 8.190 nan 0.000 0.453 81 R N 5.961 126.457 120.500 -0.006 0.000 2.905 81 R HA 0.462 4.802 4.340 0.000 0.000 0.273 81 R C 0.448 176.742 176.300 -0.009 0.000 1.033 81 R CA -0.029 56.067 56.100 -0.007 0.000 1.182 81 R CB 0.214 30.511 30.300 -0.006 0.000 1.097 81 R HN 0.663 nan 8.270 nan 0.000 0.504 82 M N 0.592 120.186 119.600 -0.010 0.000 2.288 82 M HA 0.246 4.726 4.480 0.000 0.000 0.334 82 M C 0.636 176.928 176.300 -0.012 0.000 1.150 82 M CA -0.058 55.235 55.300 -0.012 0.000 1.118 82 M CB 0.875 33.467 32.600 -0.013 0.000 1.501 82 M HN 0.840 nan 8.290 nan 0.000 0.462 83 G N 2.816 111.607 108.800 -0.015 0.000 2.623 83 G HA2 -0.173 3.787 3.960 0.000 0.000 0.281 83 G HA3 -0.173 3.787 3.960 0.000 0.000 0.281 83 G C -0.161 174.732 174.900 -0.011 0.000 1.087 83 G CA -0.408 44.684 45.100 -0.014 0.000 1.244 83 G HN 0.630 nan 8.290 nan 0.000 0.544 84 K N 0.334 120.727 120.400 -0.012 0.000 3.307 84 K HA 0.498 4.818 4.320 0.000 0.000 0.188 84 K C 0.820 177.413 176.600 -0.012 0.000 1.063 84 K CA 0.180 56.460 56.287 -0.011 0.000 0.949 84 K CB 0.655 33.149 32.500 -0.010 0.000 0.707 84 K HN 2.164 nan 8.250 nan 0.000 0.441 85 G N 1.766 110.559 108.800 -0.013 0.000 2.787 85 G HA2 -0.270 3.690 3.960 0.000 0.000 0.685 85 G HA3 -0.270 3.690 3.960 0.000 0.000 0.685 85 G C -0.555 174.333 174.900 -0.019 0.000 1.437 85 G CA -0.672 44.420 45.100 -0.013 0.000 0.872 85 G HN 0.257 nan 8.290 nan 0.000 0.566 86 K N 0.241 120.628 120.400 -0.021 0.000 2.336 86 K HA 0.458 4.778 4.320 0.000 0.000 0.262 86 K C 1.649 178.226 176.600 -0.039 0.000 0.992 86 K CA 0.528 56.796 56.287 -0.032 0.000 0.927 86 K CB 0.035 32.516 32.500 -0.032 0.000 0.956 86 K HN 1.043 nan 8.250 nan 0.000 0.495 87 G N 1.437 110.206 108.800 -0.052 0.000 2.479 87 G HA2 -0.012 3.948 3.960 0.000 0.000 0.275 87 G HA3 -0.012 3.948 3.960 0.000 0.000 0.275 87 G C -0.797 174.061 174.900 -0.070 0.000 1.421 87 G CA -0.501 44.566 45.100 -0.056 0.000 1.059 87 G HN 0.787 nan 8.290 nan 0.000 0.535 88 N N -1.216 117.437 118.700 -0.077 0.000 2.361 88 N HA 0.401 5.141 4.740 0.000 0.000 0.302 88 N C -0.334 175.089 175.510 -0.146 0.000 1.074 88 N CA -0.813 52.184 53.050 -0.087 0.000 0.850 88 N CB 2.147 40.602 38.487 -0.053 0.000 1.228 88 N HN 0.455 nan 8.380 nan 0.000 0.491 89 V N -0.918 118.882 119.914 -0.190 0.000 2.416 89 V HA 0.086 4.206 4.120 0.000 0.000 0.267 89 V C 0.840 176.775 176.094 -0.264 0.000 1.007 89 V CA 0.058 62.161 62.300 -0.327 0.000 1.102 89 V CB -0.018 31.546 31.823 -0.432 0.000 1.035 89 V HN 0.649 nan 8.190 nan 0.000 0.473 90 E N 3.952 123.988 120.200 -0.274 0.000 2.060 90 E HA 0.148 4.498 4.350 0.000 0.000 0.189 90 E C 0.538 177.133 176.600 -0.008 0.000 0.974 90 E CA 1.568 57.908 56.400 -0.099 0.000 0.808 90 E CB 0.075 29.770 29.700 -0.009 0.000 0.768 90 E HN 0.990 nan 8.360 nan 0.000 0.453 91 Y N -3.992 116.221 120.300 -0.144 0.000 2.944 91 Y HA 0.668 5.218 4.550 -0.000 0.000 0.312 91 Y C -1.261 174.496 175.900 -0.238 0.000 1.417 91 Y CA -1.806 56.252 58.100 -0.071 0.000 1.105 91 Y CB 0.520 38.980 38.460 0.000 0.000 1.364 91 Y HN -0.221 nan 8.280 nan 0.000 0.540 92 W N 0.891 122.332 121.300 0.234 0.000 2.587 92 W HA 0.666 5.326 4.660 -0.000 0.000 0.324 92 W C -1.267 175.334 176.519 0.136 0.000 1.008 92 W CA -0.762 56.632 57.345 0.081 0.000 1.265 92 W CB 1.950 31.396 29.460 -0.024 0.000 1.328 92 W HN 0.453 nan 8.180 nan 0.000 0.432 93 V N 2.963 123.057 119.914 0.300 0.000 2.997 93 V HA 0.833 4.953 4.120 0.000 0.000 0.311 93 V C -0.223 175.960 176.094 0.148 0.000 1.066 93 V CA -0.785 61.652 62.300 0.229 0.000 1.039 93 V CB 1.778 33.728 31.823 0.212 0.000 1.081 93 V HN 0.528 nan 8.190 nan 0.000 0.467 94 A N 4.813 127.692 122.820 0.097 0.000 2.409 94 A HA 0.643 4.963 4.320 0.000 0.000 0.300 94 A C -1.013 176.608 177.584 0.062 0.000 1.273 94 A CA -0.539 51.538 52.037 0.066 0.000 0.774 94 A CB 0.465 19.480 19.000 0.026 0.000 1.144 94 A HN 0.636 nan 8.150 nan 0.000 0.472 95 L N 3.686 124.950 121.223 0.068 0.000 2.562 95 L HA 0.278 4.618 4.340 0.000 0.000 0.271 95 L C 0.302 177.198 176.870 0.042 0.000 1.167 95 L CA 0.906 55.779 54.840 0.055 0.000 0.917 95 L CB -0.281 41.812 42.059 0.056 0.000 1.187 95 L HN 0.633 nan 8.230 nan 0.000 0.482 96 I N 1.679 122.268 120.570 0.032 0.000 2.892 96 I HA 0.738 4.908 4.170 0.000 0.000 0.306 96 I C -0.911 175.217 176.117 0.018 0.000 1.078 96 I CA -0.780 60.532 61.300 0.020 0.000 1.032 96 I CB 2.188 40.193 38.000 0.009 0.000 1.229 96 I HN 0.575 nan 8.210 nan 0.000 0.435 97 Q N 2.178 121.986 119.800 0.012 0.000 2.553 97 Q HA 0.578 4.918 4.340 0.000 0.000 0.293 97 Q C -3.044 172.960 176.000 0.007 0.000 1.038 97 Q CA -2.277 53.533 55.803 0.012 0.000 0.777 97 Q CB 0.878 29.624 28.738 0.013 0.000 1.487 97 Q HN 0.379 nan 8.270 nan 0.000 0.426 98 P HA 0.034 nan 4.420 nan 0.000 0.253 98 P C 0.447 177.748 177.300 0.002 0.000 1.170 98 P CA 2.269 65.372 63.100 0.005 0.000 0.806 98 P CB -0.325 31.380 31.700 0.007 0.000 0.775 99 G N 3.013 111.811 108.800 -0.003 0.000 3.180 99 G HA2 -0.162 3.798 3.960 0.000 0.000 0.197 99 G HA3 -0.162 3.798 3.960 0.000 0.000 0.197 99 G C -0.146 174.744 174.900 -0.015 0.000 1.149 99 G CA -0.619 44.476 45.100 -0.008 0.000 0.847 99 G HN 0.383 nan 8.290 nan 0.000 0.469 100 K N 1.720 122.112 120.400 -0.013 0.000 2.441 100 K HA 0.155 4.475 4.320 0.000 0.000 0.273 100 K C 0.389 176.965 176.600 -0.040 0.000 1.090 100 K CA 0.345 56.620 56.287 -0.021 0.000 1.158 100 K CB 0.917 33.407 32.500 -0.016 0.000 0.847 100 K HN 0.628 nan 8.250 nan 0.000 0.483 101 V N 7.295 127.182 119.914 -0.045 0.000 2.364 101 V HA -0.061 4.059 4.120 0.000 0.000 0.252 101 V C 1.578 177.612 176.094 -0.100 0.000 1.075 101 V CA -0.329 61.930 62.300 -0.067 0.000 1.033 101 V CB -0.277 31.516 31.823 -0.050 0.000 1.116 101 V HN 0.554 nan 8.190 nan 0.000 0.488 102 L N 6.649 127.793 121.223 -0.132 0.000 1.941 102 L HA -0.094 4.246 4.340 0.000 0.000 0.224 102 L C 0.935 177.535 176.870 -0.450 0.000 1.081 102 L CA 2.197 56.870 54.840 -0.278 0.000 0.784 102 L CB -1.392 40.588 42.059 -0.131 0.000 0.894 102 L HN 0.621 nan 8.230 nan 0.000 0.436 103 Y N -1.778 118.467 120.300 -0.092 0.000 2.833 103 Y HA 0.586 5.136 4.550 0.000 0.000 0.323 103 Y C 0.042 175.986 175.900 0.072 0.000 1.220 103 Y CA -1.164 56.958 58.100 0.035 0.000 1.174 103 Y CB 0.828 39.360 38.460 0.120 0.000 1.404 103 Y HN 0.013 nan 8.280 nan 0.000 0.607 104 E N 0.816 121.342 120.200 0.544 0.000 2.415 104 E HA 0.305 4.655 4.350 0.000 0.000 0.302 104 E C -1.626 175.427 176.600 0.755 0.000 0.907 104 E CA -0.394 56.328 56.400 0.535 0.000 0.798 104 E CB 1.572 31.454 29.700 0.304 0.000 1.315 104 E HN 0.567 nan 8.360 nan 0.000 0.396 105 M N 2.709 122.774 119.600 0.775 0.000 2.371 105 M HA 0.357 4.837 4.480 0.000 0.000 0.301 105 M C -0.027 176.601 176.300 0.545 0.000 1.173 105 M CA 0.680 56.330 55.300 0.583 0.000 1.020 105 M CB 1.165 33.989 32.600 0.375 0.000 1.490 105 M HN 0.614 nan 8.290 nan 0.000 0.485 106 D N -0.318 120.359 120.400 0.461 0.000 2.574 106 D HA 0.180 4.820 4.640 0.000 0.000 0.166 106 D C 0.301 176.752 176.300 0.251 0.000 1.445 106 D CA 0.328 54.513 54.000 0.308 0.000 1.453 106 D CB -0.127 40.945 40.800 0.454 0.000 1.814 106 D HN 0.676 nan 8.370 nan 0.000 0.327 107 G N 1.419 110.359 108.800 0.234 0.000 3.209 107 G HA2 0.514 4.474 3.960 0.000 0.000 0.274 107 G HA3 0.514 4.474 3.960 0.000 0.000 0.274 107 G C -0.667 174.327 174.900 0.158 0.000 0.850 107 G CA 0.071 45.271 45.100 0.166 0.000 1.907 107 G HN 0.281 nan 8.290 nan 0.000 0.591 108 V N 2.044 122.089 119.914 0.218 0.000 3.088 108 V HA 0.351 4.471 4.120 0.000 0.000 0.272 108 V C -2.516 173.715 176.094 0.227 0.000 1.611 108 V CA -1.400 60.999 62.300 0.166 0.000 0.990 108 V CB 2.775 34.656 31.823 0.097 0.000 1.234 108 V HN 0.371 nan 8.190 nan 0.000 0.453 109 P HA 0.150 nan 4.420 nan 0.000 0.267 109 P C 0.151 177.432 177.300 -0.033 0.000 1.200 109 P CA 0.047 63.201 63.100 0.090 0.000 0.772 109 P CB 0.361 32.074 31.700 0.022 0.000 0.855 110 E N 1.903 122.088 120.200 -0.026 0.000 2.405 110 E HA -0.159 4.191 4.350 0.000 0.000 0.194 110 E C 0.588 176.962 176.600 -0.376 0.000 1.149 110 E CA 0.782 56.953 56.400 -0.382 0.000 0.933 110 E CB -0.142 29.540 29.700 -0.029 0.000 1.028 110 E HN 0.408 nan 8.360 nan 0.000 0.487 111 E N 0.039 120.088 120.200 -0.252 0.000 2.378 111 E HA 0.101 4.451 4.350 0.000 0.000 0.200 111 E C 0.663 177.137 176.600 -0.210 0.000 0.882 111 E CA -0.170 56.100 56.400 -0.216 0.000 1.061 111 E CB -0.093 29.533 29.700 -0.123 0.000 1.049 111 E HN 0.175 nan 8.360 nan 0.000 0.494 112 L N 1.191 122.318 121.223 -0.159 0.000 2.672 112 L HA 0.449 4.789 4.340 0.000 0.000 0.238 112 L C 0.000 176.756 176.870 -0.191 0.000 1.392 112 L CA 0.902 55.659 54.840 -0.138 0.000 1.238 112 L CB -0.847 41.162 42.059 -0.083 0.000 1.548 112 L HN 0.371 nan 8.230 nan 0.000 0.423 113 A N 0.999 123.660 122.820 -0.265 0.000 1.459 113 A HA 0.027 4.347 4.320 0.000 0.000 0.204 113 A C 1.976 179.428 177.584 -0.220 0.000 1.955 113 A CA 0.197 52.027 52.037 -0.345 0.000 1.576 113 A CB -0.225 18.534 19.000 -0.403 0.000 1.510 113 A HN 0.373 nan 8.150 nan 0.000 0.301 114 R N 0.272 120.529 120.500 -0.404 0.000 2.120 114 R HA -0.045 4.295 4.340 0.000 0.000 0.234 114 R C 0.343 176.530 176.300 -0.188 0.000 1.123 114 R CA 1.644 57.389 56.100 -0.592 0.000 0.975 114 R CB 0.107 29.881 30.300 -0.876 0.000 0.866 114 R HN 0.331 nan 8.270 nan 0.000 0.446 115 E N -0.920 119.178 120.200 -0.171 0.000 2.947 115 E HA 0.189 4.539 4.350 0.000 0.000 0.229 115 E C -0.851 175.699 176.600 -0.083 0.000 1.158 115 E CA 0.005 56.348 56.400 -0.094 0.000 1.441 115 E CB 1.337 30.977 29.700 -0.101 0.000 1.414 115 E HN 0.454 nan 8.360 nan 0.000 0.432 116 A N 0.047 122.824 122.820 -0.071 0.000 1.806 116 A HA 0.110 4.430 4.320 0.000 0.000 0.193 116 A C 0.968 178.547 177.584 -0.009 0.000 1.883 116 A CA -0.142 51.831 52.037 -0.108 0.000 1.434 116 A CB -0.147 18.706 19.000 -0.244 0.000 1.505 116 A HN 0.182 nan 8.150 nan 0.000 0.364 117 F N 1.383 121.369 119.950 0.061 0.000 2.219 117 F HA 0.151 4.678 4.527 0.000 0.000 0.294 117 F C 2.120 177.956 175.800 0.059 0.000 1.086 117 F CA 1.317 59.362 58.000 0.074 0.000 1.330 117 F CB -0.256 38.866 39.000 0.203 0.000 1.047 117 F HN 0.252 nan 8.300 nan 0.000 0.495 118 K N 0.496 121.057 120.400 0.268 0.000 2.211 118 K HA -0.176 4.144 4.320 0.000 0.000 0.204 118 K C 2.106 178.759 176.600 0.089 0.000 1.047 118 K CA 1.082 57.456 56.287 0.145 0.000 0.935 118 K CB -0.262 32.285 32.500 0.077 0.000 0.728 118 K HN 0.311 nan 8.250 nan 0.000 0.452 119 L N -0.114 121.151 121.223 0.071 0.000 2.162 119 L HA -0.023 4.317 4.340 0.000 0.000 0.205 119 L C 2.255 179.149 176.870 0.039 0.000 1.086 119 L CA 0.835 55.695 54.840 0.033 0.000 0.778 119 L CB -0.254 41.808 42.059 0.004 0.000 0.928 119 L HN 0.271 nan 8.230 nan 0.000 0.446 120 A N 0.407 123.269 122.820 0.070 0.000 1.819 120 A HA -0.001 4.319 4.320 0.000 0.000 0.215 120 A C 1.551 179.159 177.584 0.040 0.000 1.226 120 A CA 0.912 52.971 52.037 0.037 0.000 0.608 120 A CB -1.045 17.996 19.000 0.068 0.000 0.877 120 A HN 0.346 nan 8.150 nan 0.000 0.452 121 A N -0.786 122.079 122.820 0.075 0.000 3.052 121 A HA 0.452 4.772 4.320 0.000 0.000 0.285 121 A C 0.725 178.344 177.584 0.059 0.000 1.928 121 A CA 0.924 53.003 52.037 0.069 0.000 1.453 121 A CB -1.158 17.889 19.000 0.077 0.000 0.970 121 A HN 1.671 nan 8.150 nan 0.000 0.603 122 A N 1.219 124.065 122.820 0.043 0.000 2.691 122 A HA 0.238 4.558 4.320 0.000 0.000 0.185 122 A C 1.363 178.961 177.584 0.025 0.000 1.435 122 A CA 0.030 52.086 52.037 0.032 0.000 1.075 122 A CB 0.224 19.241 19.000 0.029 0.000 1.297 122 A HN 0.392 nan 8.150 nan 0.000 0.502 123 K N 0.018 120.435 120.400 0.027 0.000 2.370 123 K HA 0.387 4.707 4.320 0.000 0.000 0.194 123 K C 0.362 176.981 176.600 0.031 0.000 1.070 123 K CA 0.203 56.504 56.287 0.023 0.000 0.998 123 K CB 0.227 32.738 32.500 0.019 0.000 0.911 123 K HN 0.481 nan 8.250 nan 0.000 0.533 124 L N 2.124 123.375 121.223 0.046 0.000 2.418 124 L HA 0.138 4.478 4.340 0.000 0.000 0.265 124 L C -1.306 175.587 176.870 0.037 0.000 1.143 124 L CA -1.495 53.378 54.840 0.054 0.000 0.809 124 L CB 0.157 42.267 42.059 0.084 0.000 1.124 124 L HN -0.141 nan 8.230 nan 0.000 0.456 125 P HA 0.050 nan 4.420 nan 0.000 0.215 125 P C -0.000 177.315 177.300 0.025 0.000 1.160 125 P CA 0.504 63.617 63.100 0.021 0.000 0.869 125 P CB 0.220 31.929 31.700 0.015 0.000 0.782 126 I N 1.796 122.384 120.570 0.029 0.000 2.618 126 I HA -0.005 4.165 4.170 0.000 0.000 0.284 126 I C 1.188 177.323 176.117 0.030 0.000 1.146 126 I CA -0.400 60.917 61.300 0.027 0.000 1.425 126 I CB -0.295 37.721 38.000 0.026 0.000 1.383 126 I HN -0.047 nan 8.210 nan 0.000 0.562 127 K N 4.646 125.061 120.400 0.026 0.000 2.339 127 K HA 0.261 4.581 4.320 0.000 0.000 0.260 127 K C 0.199 176.817 176.600 0.030 0.000 0.989 127 K CA -0.202 56.102 56.287 0.029 0.000 0.888 127 K CB -0.279 32.236 32.500 0.026 0.000 0.983 127 K HN 0.811 nan 8.250 nan 0.000 0.515 128 T N -3.792 110.783 114.554 0.035 0.000 2.618 128 T HA 0.553 4.903 4.350 0.000 0.000 0.293 128 T C -0.656 174.070 174.700 0.043 0.000 1.093 128 T CA -0.793 61.326 62.100 0.031 0.000 1.061 128 T CB 1.846 70.733 68.868 0.031 0.000 1.498 128 T HN 0.734 nan 8.240 nan 0.000 0.494 129 T N -0.340 114.240 114.554 0.044 0.000 3.003 129 T HA 0.485 4.835 4.350 0.000 0.000 0.354 129 T C -2.076 172.687 174.700 0.104 0.000 1.651 129 T CA -0.710 61.441 62.100 0.086 0.000 1.103 129 T CB 1.054 69.963 68.868 0.068 0.000 1.450 129 T HN 0.642 nan 8.240 nan 0.000 0.484 130 F N 3.514 123.491 119.950 0.045 0.000 2.382 130 F HA 0.730 5.257 4.527 -0.000 0.000 0.331 130 F C -0.356 175.498 175.800 0.090 0.000 1.121 130 F CA 0.224 58.274 58.000 0.083 0.000 1.183 130 F CB 0.889 39.956 39.000 0.111 0.000 1.207 130 F HN 0.360 nan 8.300 nan 0.000 0.555 131 V N 4.311 124.015 119.914 -0.349 0.000 2.841 131 V HA 0.252 4.372 4.120 0.000 0.000 0.310 131 V C 0.134 176.254 176.094 0.044 0.000 1.090 131 V CA -0.519 61.738 62.300 -0.071 0.000 0.930 131 V CB 1.778 33.535 31.823 -0.110 0.000 1.014 131 V HN 0.970 nan 8.190 nan 0.000 0.425 132 T N 1.924 116.603 114.554 0.209 0.000 2.975 132 T HA 0.053 4.403 4.350 0.000 0.000 0.220 132 T C 1.179 175.939 174.700 0.099 0.000 1.011 132 T CA 1.204 63.479 62.100 0.291 0.000 1.880 132 T CB 0.124 69.121 68.868 0.214 0.000 1.348 132 T HN 0.707 nan 8.240 nan 0.000 0.415 133 K N -1.086 119.327 120.400 0.021 0.000 2.479 133 K HA 0.113 4.433 4.320 0.000 0.000 0.175 133 K C -1.047 175.522 176.600 -0.053 0.000 1.873 133 K CA 0.320 56.570 56.287 -0.062 0.000 1.147 133 K CB 0.742 33.166 32.500 -0.127 0.000 1.777 133 K HN 0.413 nan 8.250 nan 0.000 0.558 134 T N 0.796 115.338 114.554 -0.020 0.000 0.587 134 T HA -0.124 4.226 4.350 0.000 0.000 0.768 134 T C 0.815 175.492 174.700 -0.038 0.000 0.992 134 T CA 0.511 62.598 62.100 -0.022 0.000 4.050 134 T CB -0.411 68.441 68.868 -0.027 0.000 2.287 134 T HN 0.063 nan 8.240 nan 0.000 0.395 135 V N 3.519 123.416 119.914 -0.027 0.000 2.223 135 V HA -0.101 4.019 4.120 0.000 0.000 0.244 135 V C 1.651 177.721 176.094 -0.040 0.000 1.045 135 V CA 2.224 64.504 62.300 -0.033 0.000 1.000 135 V CB -0.288 31.523 31.823 -0.021 0.000 0.635 135 V HN 0.868 nan 8.190 nan 0.000 0.445 136 M N 0.000 119.581 119.600 -0.032 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 136 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411