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 1a4a_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYDLKEM VVDKScKQFT VHLKHVGKMA KSAMGHNWVL DATA SEQUENCE TKEADKEGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM HKGTLKLSN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 Q N -1.057 118.736 119.800 -0.012 0.000 1.254 2 Q HA -0.248 nan 4.340 nan 0.000 0.302 2 Q C -1.132 174.859 176.000 -0.014 0.000 0.983 2 Q CA 0.266 56.060 55.803 -0.014 0.000 0.783 2 Q CB -1.371 27.343 28.738 -0.040 0.000 3.906 2 Q HN -0.212 8.066 8.270 0.013 0.000 0.494 3 c N 3.720 122.272 118.600 -0.080 0.000 2.687 3 c HA 0.182 nan 4.570 nan 0.000 0.465 3 c C -1.306 172.357 174.090 -0.712 0.000 1.304 3 c CA -0.595 55.662 56.329 -0.119 0.000 1.620 3 c CB -2.780 39.703 42.510 -0.044 0.000 2.212 3 c HN 0.122 8.294 8.230 -0.098 0.000 0.616 4 E N 0.397 120.133 120.200 -0.773 0.000 2.412 4 E HA 0.570 nan 4.350 nan 0.000 0.279 4 E C -2.096 174.163 176.600 -0.568 0.000 0.984 4 E CA -0.394 55.472 56.400 -0.890 0.000 0.788 4 E CB 4.570 34.045 29.700 -0.374 0.000 1.277 4 E HN -0.380 7.674 8.360 -0.373 0.082 0.455 5 A N 0.455 123.003 122.820 -0.454 0.000 2.594 5 A HA 0.377 nan 4.320 nan 0.000 0.295 5 A C -2.581 174.933 177.584 -0.117 0.000 1.071 5 A CA -0.389 51.569 52.037 -0.131 0.000 0.685 5 A CB 3.522 22.552 19.000 0.050 0.000 1.285 5 A HN 0.401 8.172 8.150 -0.632 0.000 0.405 6 T N 2.062 116.590 114.554 -0.044 0.000 2.841 6 T HA 0.760 nan 4.350 nan 0.000 0.283 6 T C -1.433 173.231 174.700 -0.060 0.000 1.000 6 T CA -0.845 61.237 62.100 -0.030 0.000 0.977 6 T CB 1.481 70.347 68.868 -0.003 0.000 0.979 6 T HN -0.018 8.206 8.240 -0.026 0.000 0.446 7 I N 4.792 125.310 120.570 -0.086 0.000 2.686 7 I HA 0.544 nan 4.170 nan 0.000 0.295 7 I C -2.626 173.518 176.117 0.046 0.000 1.114 7 I CA -1.805 59.464 61.300 -0.052 0.000 1.038 7 I CB 3.720 41.580 38.000 -0.234 0.000 1.238 7 I HN 0.884 9.041 8.210 -0.087 0.000 0.420 8 E N 6.716 126.992 120.200 0.126 0.000 2.238 8 E HA 0.755 nan 4.350 nan 0.000 0.267 8 E C -1.734 174.979 176.600 0.188 0.000 0.887 8 E CA -2.083 54.398 56.400 0.135 0.000 0.769 8 E CB 3.626 33.380 29.700 0.090 0.000 1.187 8 E HN 0.431 9.204 8.360 0.153 -0.322 0.416 9 S N 2.471 118.225 115.700 0.091 0.000 2.526 9 S HA 0.777 nan 4.470 nan 0.000 0.293 9 S C -1.162 173.307 174.600 -0.217 0.000 1.092 9 S CA -1.696 56.433 58.200 -0.119 0.000 0.980 9 S CB 2.293 65.328 63.200 -0.275 0.000 1.048 9 S HN 0.809 9.173 8.310 0.091 0.000 0.483 10 N N 2.167 120.731 118.700 -0.227 0.000 3.124 10 N HA 0.162 nan 4.740 nan 0.000 0.350 10 N C -0.586 174.908 175.510 -0.026 0.000 1.411 10 N CA -1.323 51.679 53.050 -0.080 0.000 0.729 10 N CB 1.556 40.025 38.487 -0.031 0.000 1.379 10 N HN -0.292 7.913 8.380 -0.292 0.000 0.599 11 D N -0.074 120.360 120.400 0.057 0.000 2.352 11 D HA 0.021 nan 4.640 nan 0.000 0.236 11 D C -1.005 175.294 176.300 -0.001 0.000 1.148 11 D CA 0.416 54.465 54.000 0.082 0.000 0.844 11 D CB -1.074 39.774 40.800 0.080 0.000 0.933 11 D HN 0.067 8.465 8.370 0.047 0.000 0.507 12 A N -1.471 121.306 122.820 -0.072 0.000 2.387 12 A HA 0.392 nan 4.320 nan 0.000 0.303 12 A C -1.463 175.953 177.584 -0.281 0.000 1.145 12 A CA -1.451 50.502 52.037 -0.140 0.000 0.801 12 A CB 2.687 21.612 19.000 -0.125 0.000 1.342 12 A HN -0.412 7.871 8.150 -0.097 -0.191 0.440 13 M N -0.211 119.168 119.600 -0.368 0.000 3.586 13 M HA -0.080 nan 4.480 nan 0.000 0.225 13 M C -1.322 174.545 176.300 -0.722 0.000 1.428 13 M CA 0.074 54.986 55.300 -0.648 0.000 1.613 13 M CB -0.980 31.323 32.600 -0.494 0.000 1.063 13 M HN 0.256 8.374 8.290 -0.287 0.000 0.593 14 Q N -0.709 118.636 119.800 -0.759 0.000 2.356 14 Q HA 0.258 nan 4.340 nan 0.000 0.270 14 Q C -1.196 174.712 176.000 -0.153 0.000 1.058 14 Q CA -1.533 54.084 55.803 -0.311 0.000 0.802 14 Q CB 3.796 32.447 28.738 -0.145 0.000 1.303 14 Q HN -0.419 7.271 8.270 -0.921 0.027 0.444 15 Y N 2.425 122.885 120.300 0.268 0.000 2.376 15 Y HA 0.037 nan 4.550 nan 0.000 0.325 15 Y C 0.106 176.096 175.900 0.150 0.000 1.199 15 Y CA -0.225 58.029 58.100 0.257 0.000 1.206 15 Y CB 1.043 39.709 38.460 0.343 0.000 1.229 15 Y HN 0.104 8.574 8.280 0.317 0.000 0.480 16 D N 0.504 121.077 120.400 0.289 0.000 2.312 16 D HA -0.161 nan 4.640 nan 0.000 0.211 16 D C -0.694 175.720 176.300 0.190 0.000 0.964 16 D CA 1.667 55.775 54.000 0.180 0.000 0.877 16 D CB 0.377 41.251 40.800 0.123 0.000 0.924 16 D HN 0.533 9.079 8.370 0.294 0.000 0.515 17 L N -0.363 121.008 121.223 0.247 0.000 2.313 17 L HA 0.215 nan 4.340 nan 0.000 0.283 17 L C -0.562 176.512 176.870 0.340 0.000 1.013 17 L CA -0.746 54.232 54.840 0.229 0.000 0.816 17 L CB 1.143 43.308 42.059 0.177 0.000 1.236 17 L HN -0.416 7.959 8.230 0.329 0.052 0.419 18 K N 0.287 120.843 120.400 0.259 0.000 2.361 18 K HA -0.005 nan 4.320 nan 0.000 0.194 18 K C -0.656 176.058 176.600 0.189 0.000 1.032 18 K CA 0.435 56.854 56.287 0.220 0.000 1.048 18 K CB 1.214 33.793 32.500 0.132 0.000 0.842 18 K HN 0.320 8.688 8.250 0.197 0.000 0.526 19 E N -1.967 118.383 120.200 0.249 0.000 2.308 19 E HA 0.501 nan 4.350 nan 0.000 0.275 19 E C -1.716 175.053 176.600 0.281 0.000 0.890 19 E CA -1.469 55.072 56.400 0.235 0.000 0.754 19 E CB 2.788 32.568 29.700 0.132 0.000 1.207 19 E HN -0.644 7.825 8.360 0.245 0.038 0.426 20 M N 3.845 123.637 119.600 0.320 0.000 2.395 20 M HA 0.313 nan 4.480 nan 0.000 0.307 20 M C -2.188 174.183 176.300 0.119 0.000 1.091 20 M CA -0.781 54.644 55.300 0.207 0.000 0.919 20 M CB 4.356 37.071 32.600 0.191 0.000 1.662 20 M HN 0.439 8.946 8.290 0.362 0.000 0.440 21 V N 3.915 123.862 119.914 0.055 0.000 2.448 21 V HA 0.576 nan 4.120 nan 0.000 0.295 21 V C -0.963 175.065 176.094 -0.111 0.000 1.025 21 V CA -1.175 61.126 62.300 0.001 0.000 0.859 21 V CB 1.686 33.531 31.823 0.036 0.000 0.988 21 V HN 0.028 8.265 8.190 0.079 0.000 0.431 22 V N 7.436 127.218 119.914 -0.221 0.000 2.383 22 V HA 0.197 nan 4.120 nan 0.000 0.275 22 V C -1.070 174.956 176.094 -0.114 0.000 1.036 22 V CA -1.189 60.877 62.300 -0.389 0.000 0.889 22 V CB 1.307 32.817 31.823 -0.522 0.000 0.985 22 V HN 0.838 8.842 8.190 -0.135 0.105 0.459 23 D N 6.014 126.406 120.400 -0.013 0.000 2.382 23 D HA -0.026 nan 4.640 nan 0.000 0.245 23 D C 0.916 177.221 176.300 0.009 0.000 1.120 23 D CA 0.725 54.736 54.000 0.019 0.000 0.890 23 D CB 1.309 42.140 40.800 0.052 0.000 1.201 23 D HN 0.421 8.822 8.370 0.052 0.000 0.433 24 K N 6.557 126.963 120.400 0.010 0.000 2.515 24 K HA -0.232 nan 4.320 nan 0.000 0.196 24 K C 0.710 177.318 176.600 0.012 0.000 1.038 24 K CA 2.202 58.495 56.287 0.010 0.000 0.967 24 K CB 0.001 32.509 32.500 0.013 0.000 0.780 24 K HN 0.065 8.323 8.250 0.012 0.000 0.483 25 S N -2.025 113.685 115.700 0.016 0.000 2.562 25 S HA -0.040 nan 4.470 nan 0.000 0.221 25 S C 0.278 174.886 174.600 0.013 0.000 0.975 25 S CA 0.917 59.124 58.200 0.013 0.000 0.918 25 S CB 0.407 63.615 63.200 0.013 0.000 0.772 25 S HN -0.359 8.256 8.310 0.020 -0.293 0.531 26 c N 3.836 122.448 118.600 0.020 0.000 2.415 26 c HA 0.077 nan 4.570 nan 0.000 0.369 26 c C 0.321 174.411 174.090 0.000 0.000 1.279 26 c CA 1.406 57.748 56.329 0.022 0.000 1.886 26 c CB 0.228 42.784 42.510 0.076 0.000 2.468 26 c HN -0.187 7.888 8.230 0.021 0.167 0.553 27 K N 4.718 125.111 120.400 -0.012 0.000 2.166 27 K HA -0.130 nan 4.320 nan 0.000 0.201 27 K C -1.485 175.090 176.600 -0.041 0.000 1.052 27 K CA 1.354 57.630 56.287 -0.018 0.000 0.969 27 K CB 1.013 33.504 32.500 -0.015 0.000 0.761 27 K HN 0.505 8.746 8.250 -0.014 0.000 0.459 28 Q N -3.254 116.506 119.800 -0.066 0.000 2.387 28 Q HA 0.521 nan 4.340 nan 0.000 0.273 28 Q C -1.365 174.539 176.000 -0.160 0.000 1.089 28 Q CA -1.283 54.442 55.803 -0.129 0.000 0.824 28 Q CB 3.802 32.466 28.738 -0.123 0.000 1.367 28 Q HN -0.891 7.348 8.270 -0.052 0.000 0.443 29 F N 1.844 121.439 119.950 -0.592 0.000 2.578 29 F HA 0.522 nan 4.527 nan 0.000 0.311 29 F C -2.375 173.025 175.800 -0.667 0.000 1.094 29 F CA -0.680 56.934 58.000 -0.644 0.000 0.923 29 F CB 4.781 43.291 39.000 -0.818 0.000 1.230 29 F HN 0.504 8.494 8.300 -0.517 0.000 0.450 30 T N 7.467 121.452 114.554 -0.948 0.000 2.824 30 T HA 0.594 nan 4.350 nan 0.000 0.282 30 T C -2.052 172.114 174.700 -0.891 0.000 0.993 30 T CA -0.617 61.041 62.100 -0.737 0.000 0.967 30 T CB 1.609 70.091 68.868 -0.643 0.000 0.960 30 T HN 0.296 7.723 8.240 -1.355 0.000 0.441 31 V N 5.580 125.096 119.914 -0.664 0.000 2.417 31 V HA 0.528 nan 4.120 nan 0.000 0.291 31 V C -0.987 174.696 176.094 -0.685 0.000 1.024 31 V CA -1.411 60.462 62.300 -0.712 0.000 0.861 31 V CB 1.462 32.675 31.823 -1.017 0.000 0.985 31 V HN 0.823 8.719 8.190 -0.489 0.000 0.436 32 H N 6.764 125.630 119.070 -0.340 0.000 2.581 32 H HA 0.604 nan 4.556 nan 0.000 0.308 32 H C -1.787 173.414 175.328 -0.211 0.000 1.040 32 H CA -1.527 54.385 56.048 -0.225 0.000 1.231 32 H CB 0.945 30.605 29.762 -0.171 0.000 1.396 32 H HN 0.568 8.621 8.280 -0.378 0.000 0.467 33 L N 5.994 127.176 121.223 -0.068 0.000 2.276 33 L HA 0.458 nan 4.340 nan 0.000 0.286 33 L C -2.145 174.769 176.870 0.073 0.000 1.061 33 L CA -1.293 53.538 54.840 -0.015 0.000 0.807 33 L CB 1.597 43.678 42.059 0.038 0.000 1.177 33 L HN 0.841 9.037 8.230 -0.057 0.000 0.429 34 K N 5.879 126.337 120.400 0.096 0.000 2.316 34 K HA 0.622 nan 4.320 nan 0.000 0.251 34 K C -2.139 174.574 176.600 0.188 0.000 0.934 34 K CA -1.519 54.841 56.287 0.122 0.000 0.802 34 K CB 2.976 35.524 32.500 0.080 0.000 1.171 34 K HN 0.679 8.984 8.250 0.091 0.000 0.426 35 H N 4.052 123.188 119.070 0.110 0.000 2.623 35 H HA 0.501 nan 4.556 nan 0.000 0.299 35 H C -0.018 175.364 175.328 0.090 0.000 1.052 35 H CA -0.819 55.311 56.048 0.137 0.000 1.231 35 H CB 1.091 30.948 29.762 0.158 0.000 1.389 35 H HN 0.630 9.063 8.280 0.256 0.000 0.469 36 V N 0.966 121.046 119.914 0.276 0.000 3.649 36 V HA 0.375 nan 4.120 nan 0.000 0.275 36 V C -0.241 175.977 176.094 0.208 0.000 1.281 36 V CA -0.971 61.440 62.300 0.185 0.000 1.143 36 V CB -0.890 30.995 31.823 0.103 0.000 0.892 36 V HN 0.173 8.471 8.190 0.180 0.000 0.441 37 G N 0.270 109.310 108.800 0.400 0.000 2.553 37 G HA2 0.099 nan 3.960 nan 0.000 0.278 37 G HA3 0.099 nan 3.960 nan 0.000 0.278 37 G C -1.357 173.617 174.900 0.123 0.000 1.349 37 G CA -0.358 44.911 45.100 0.282 0.000 1.037 37 G HN -0.716 7.883 8.290 0.570 0.033 0.508 38 K N -3.447 116.991 120.400 0.064 0.000 2.469 38 K HA 0.202 nan 4.320 nan 0.000 0.204 38 K C -0.266 176.313 176.600 -0.036 0.000 1.047 38 K CA -0.596 55.688 56.287 -0.006 0.000 1.072 38 K CB 0.839 33.345 32.500 0.010 0.000 0.863 38 K HN -0.007 8.695 8.250 0.089 -0.399 0.530 39 M N 1.286 120.864 119.600 -0.036 0.000 2.409 39 M HA 0.061 nan 4.480 nan 0.000 0.329 39 M C -0.422 175.811 176.300 -0.112 0.000 1.180 39 M CA -0.150 55.123 55.300 -0.044 0.000 1.053 39 M CB 2.221 34.822 32.600 0.002 0.000 1.586 39 M HN -0.786 7.680 8.290 0.005 -0.172 0.461 40 A N 0.334 123.114 122.820 -0.066 0.000 2.448 40 A HA -0.047 nan 4.320 nan 0.000 0.239 40 A C 0.703 178.243 177.584 -0.073 0.000 1.080 40 A CA 0.160 52.161 52.037 -0.059 0.000 0.779 40 A CB 0.465 19.458 19.000 -0.011 0.000 1.026 40 A HN 0.287 8.417 8.150 -0.034 0.000 0.499 41 K N 0.705 121.078 120.400 -0.045 0.000 2.155 41 K HA -0.282 nan 4.320 nan 0.000 0.203 41 K C 1.201 177.849 176.600 0.081 0.000 1.052 41 K CA 3.267 59.536 56.287 -0.031 0.000 0.948 41 K CB -0.093 32.425 32.500 0.030 0.000 0.728 41 K HN 0.503 8.743 8.250 -0.017 0.000 0.448 42 S N -1.134 114.653 115.700 0.144 0.000 2.489 42 S HA -0.135 nan 4.470 nan 0.000 0.228 42 S C 0.611 175.382 174.600 0.284 0.000 0.995 42 S CA 1.883 60.245 58.200 0.269 0.000 0.934 42 S CB -0.525 62.779 63.200 0.173 0.000 0.771 42 S HN -0.017 8.349 8.310 0.094 0.000 0.522 43 A N 1.016 123.913 122.820 0.128 0.000 1.911 43 A HA 0.091 nan 4.320 nan 0.000 0.212 43 A C -0.262 177.340 177.584 0.030 0.000 1.189 43 A CA 1.512 53.609 52.037 0.101 0.000 0.639 43 A CB 0.790 19.815 19.000 0.043 0.000 0.839 43 A HN -0.713 7.346 8.150 0.064 0.130 0.449 44 M N -3.156 116.328 119.600 -0.192 0.000 4.590 44 M HA 0.201 nan 4.480 nan 0.000 0.545 44 M C -1.952 173.936 176.300 -0.687 0.000 2.120 44 M CA -1.353 53.716 55.300 -0.384 0.000 0.513 44 M CB 1.668 34.196 32.600 -0.121 0.000 1.450 44 M HN 0.038 8.226 8.290 -0.169 0.000 0.599 45 G N -0.220 107.917 108.800 -1.106 0.000 2.636 45 G HA2 0.087 nan 3.960 nan 0.000 0.246 45 G HA3 0.087 nan 3.960 nan 0.000 0.246 45 G C -1.124 173.263 174.900 -0.855 0.000 1.216 45 G CA -0.084 44.574 45.100 -0.737 0.000 0.854 45 G HN -0.359 7.134 8.290 -1.329 0.000 0.572 46 H N -1.023 118.044 119.070 -0.004 0.000 3.016 46 H HA 0.487 nan 4.556 nan 0.000 0.362 46 H C -1.553 173.917 175.328 0.238 0.000 1.233 46 H CA -0.926 55.200 56.048 0.131 0.000 1.124 46 H CB 4.193 34.074 29.762 0.198 0.000 1.850 46 H HN -0.150 8.230 8.280 0.167 0.000 0.549 47 N N -0.322 118.622 118.700 0.407 0.000 3.229 47 N HA 0.469 nan 4.740 nan 0.000 0.315 47 N C -2.055 173.705 175.510 0.417 0.000 1.520 47 N CA -1.555 51.715 53.050 0.367 0.000 0.769 47 N CB 2.719 41.399 38.487 0.321 0.000 1.766 47 N HN -0.222 8.404 8.380 0.411 0.000 0.618 48 W N -1.333 120.044 121.300 0.129 0.000 3.042 48 W HA 0.294 nan 4.660 nan 0.000 0.337 48 W C -2.594 173.894 176.519 -0.050 0.000 1.086 48 W CA -0.622 56.751 57.345 0.046 0.000 1.236 48 W CB 2.992 32.415 29.460 -0.061 0.000 1.381 48 W HN -0.210 8.223 8.180 0.421 0.000 0.472 49 V N 8.125 127.687 119.914 -0.586 0.000 2.588 49 V HA 0.718 nan 4.120 nan 0.000 0.304 49 V C -2.491 173.004 176.094 -0.998 0.000 1.042 49 V CA -1.591 60.300 62.300 -0.683 0.000 0.877 49 V CB 2.775 34.083 31.823 -0.858 0.000 0.996 49 V HN 0.772 8.525 8.190 -0.729 0.000 0.425 50 L N 8.559 129.312 121.223 -0.784 0.000 2.313 50 L HA 0.858 nan 4.340 nan 0.000 0.283 50 L C -2.107 174.624 176.870 -0.232 0.000 1.013 50 L CA -1.145 53.328 54.840 -0.610 0.000 0.816 50 L CB 3.343 44.939 42.059 -0.772 0.000 1.236 50 L HN 0.598 8.494 8.230 -0.557 0.000 0.419 51 T N 1.354 115.913 114.554 0.008 0.000 2.841 51 T HA 0.566 nan 4.350 nan 0.000 0.296 51 T C -1.167 173.677 174.700 0.240 0.000 1.166 51 T CA -1.815 60.363 62.100 0.131 0.000 1.007 51 T CB 3.340 72.332 68.868 0.207 0.000 1.253 51 T HN 0.822 9.099 8.240 0.062 0.000 0.511 52 K N 0.536 121.059 120.400 0.205 0.000 2.382 52 K HA -0.083 nan 4.320 nan 0.000 0.275 52 K C 1.353 177.952 176.600 -0.003 0.000 1.009 52 K CA 0.753 57.074 56.287 0.056 0.000 0.970 52 K CB 0.270 32.761 32.500 -0.016 0.000 0.934 52 K HN 0.520 8.866 8.250 0.160 0.000 0.479 53 E N 5.226 125.375 120.200 -0.085 0.000 2.219 53 E HA -0.435 nan 4.350 nan 0.000 0.198 53 E C 1.891 178.450 176.600 -0.069 0.000 0.998 53 E CA 3.554 59.914 56.400 -0.067 0.000 0.818 53 E CB -0.270 29.372 29.700 -0.098 0.000 0.741 53 E HN 0.302 8.547 8.360 -0.192 0.000 0.477 54 A N -0.763 122.016 122.820 -0.069 0.000 1.858 54 A HA -0.199 nan 4.320 nan 0.000 0.216 54 A C 1.537 179.083 177.584 -0.064 0.000 1.190 54 A CA 2.642 54.642 52.037 -0.063 0.000 0.617 54 A CB -0.700 18.267 19.000 -0.054 0.000 0.827 54 A HN 0.113 8.181 8.150 -0.082 0.032 0.443 55 D N -2.961 117.415 120.400 -0.039 0.000 2.363 55 D HA 0.001 nan 4.640 nan 0.000 0.226 55 D C 1.045 177.307 176.300 -0.062 0.000 1.020 55 D CA 1.195 55.175 54.000 -0.033 0.000 0.892 55 D CB -0.487 40.322 40.800 0.013 0.000 0.900 55 D HN -0.310 7.953 8.370 -0.020 0.095 0.531 56 K N 0.740 121.058 120.400 -0.135 0.000 1.985 56 K HA -0.392 nan 4.320 nan 0.000 0.210 56 K C 1.575 177.880 176.600 -0.492 0.000 1.047 56 K CA 3.852 59.914 56.287 -0.376 0.000 0.932 56 K CB -0.137 32.089 32.500 -0.457 0.000 0.716 56 K HN -0.656 7.432 8.250 -0.116 0.092 0.439 57 E N -1.518 118.421 120.200 -0.436 0.000 2.110 57 E HA -0.294 nan 4.350 nan 0.000 0.193 57 E C 2.403 178.729 176.600 -0.455 0.000 0.988 57 E CA 2.785 58.814 56.400 -0.619 0.000 0.804 57 E CB -0.516 28.891 29.700 -0.487 0.000 0.745 57 E HN 0.237 8.406 8.360 -0.317 0.000 0.458 58 G N -1.182 107.460 108.800 -0.264 0.000 2.402 58 G HA2 -0.278 nan 3.960 nan 0.000 0.216 58 G HA3 -0.278 nan 3.960 nan 0.000 0.216 58 G C 1.348 176.174 174.900 -0.124 0.000 1.162 58 G CA 1.882 46.880 45.100 -0.171 0.000 0.777 58 G HN 0.053 8.208 8.290 -0.225 0.000 0.539 59 V N 2.957 122.830 119.914 -0.068 0.000 2.358 59 V HA -0.335 nan 4.120 nan 0.000 0.246 59 V C 2.154 178.277 176.094 0.048 0.000 1.047 59 V CA 3.509 65.832 62.300 0.038 0.000 1.035 59 V CB -0.829 31.106 31.823 0.187 0.000 0.658 59 V HN -0.018 8.122 8.190 -0.083 0.000 0.452 60 A N -1.341 121.463 122.820 -0.026 0.000 1.877 60 A HA -0.363 nan 4.320 nan 0.000 0.216 60 A C 1.974 179.457 177.584 -0.168 0.000 1.186 60 A CA 3.795 55.801 52.037 -0.051 0.000 0.620 60 A CB -0.849 17.895 19.000 -0.426 0.000 0.822 60 A HN 0.332 8.387 8.150 -0.158 0.000 0.443 61 T N 1.556 115.938 114.554 -0.287 0.000 2.674 61 T HA -0.383 nan 4.350 nan 0.000 0.265 61 T C 2.118 176.763 174.700 -0.091 0.000 1.039 61 T CA 5.375 67.353 62.100 -0.202 0.000 1.150 61 T CB -0.600 68.134 68.868 -0.223 0.000 0.864 61 T HN 0.007 8.008 8.240 -0.397 0.000 0.427 62 D N 1.134 121.492 120.400 -0.071 0.000 2.218 62 D HA -0.156 nan 4.640 nan 0.000 0.204 62 D C 2.428 178.728 176.300 0.000 0.000 0.976 62 D CA 2.826 56.807 54.000 -0.032 0.000 0.853 62 D CB -0.679 40.102 40.800 -0.032 0.000 0.939 62 D HN -0.332 7.982 8.370 -0.092 0.000 0.481 63 G N -0.745 108.066 108.800 0.019 0.000 2.404 63 G HA2 -0.273 nan 3.960 nan 0.000 0.215 63 G HA3 -0.273 nan 3.960 nan 0.000 0.215 63 G C 1.386 176.380 174.900 0.156 0.000 1.174 63 G CA 1.550 46.693 45.100 0.073 0.000 0.780 63 G HN 0.121 8.216 8.290 0.003 0.197 0.537 64 M N 2.684 122.339 119.600 0.092 0.000 2.108 64 M HA -0.414 nan 4.480 nan 0.000 0.261 64 M C 1.981 178.362 176.300 0.136 0.000 1.066 64 M CA 3.709 59.054 55.300 0.074 0.000 1.107 64 M CB 0.172 32.752 32.600 -0.034 0.000 1.356 64 M HN 0.163 8.472 8.290 0.033 0.000 0.406 65 N N -0.949 117.789 118.700 0.063 0.000 2.453 65 N HA -0.170 nan 4.740 nan 0.000 0.183 65 N C 0.708 176.243 175.510 0.040 0.000 1.041 65 N CA 2.138 55.213 53.050 0.042 0.000 0.900 65 N CB -0.626 37.865 38.487 0.007 0.000 0.961 65 N HN -0.184 8.212 8.380 0.028 0.000 0.443 66 A N -2.654 120.194 122.820 0.047 0.000 2.066 66 A HA -0.009 nan 4.320 nan 0.000 0.218 66 A C 0.005 177.534 177.584 -0.093 0.000 1.157 66 A CA 0.326 52.353 52.037 -0.016 0.000 0.670 66 A CB 0.407 19.390 19.000 -0.029 0.000 0.804 66 A HN -0.385 7.650 8.150 0.077 0.161 0.453 67 G N -3.659 105.064 108.800 -0.129 0.000 2.730 67 G HA2 -0.250 nan 3.960 nan 0.000 0.686 67 G HA3 -0.250 nan 3.960 nan 0.000 0.686 67 G C 0.080 174.408 174.900 -0.953 0.000 1.343 67 G CA -0.722 44.154 45.100 -0.373 0.000 0.826 67 G HN -0.812 7.522 8.290 0.073 0.000 0.582 68 L N 1.186 121.799 121.223 -1.017 0.000 2.083 68 L HA -0.217 nan 4.340 nan 0.000 0.209 68 L C 1.603 178.258 176.870 -0.359 0.000 1.083 68 L CA 2.432 56.787 54.840 -0.809 0.000 0.752 68 L CB -0.269 41.630 42.059 -0.266 0.000 0.899 68 L HN 0.494 8.350 8.230 -0.624 0.000 0.433 69 A N -2.036 120.646 122.820 -0.231 0.000 2.070 69 A HA -0.173 nan 4.320 nan 0.000 0.220 69 A C 1.240 178.761 177.584 -0.105 0.000 1.159 69 A CA 2.471 54.436 52.037 -0.120 0.000 0.656 69 A CB -0.913 18.037 19.000 -0.084 0.000 0.800 69 A HN 0.324 8.337 8.150 -0.230 0.000 0.453 70 Q N -4.185 115.517 119.800 -0.164 0.000 2.280 70 Q HA 0.159 nan 4.340 nan 0.000 0.201 70 Q C -0.843 175.100 176.000 -0.096 0.000 0.890 70 Q CA -1.010 54.728 55.803 -0.109 0.000 0.947 70 Q CB 0.117 28.787 28.738 -0.113 0.000 1.081 70 Q HN -0.583 7.390 8.270 -0.255 0.144 0.502 71 D N -0.726 119.605 120.400 -0.115 0.000 2.837 71 D HA -0.421 nan 4.640 nan 0.000 0.230 71 D C -0.627 175.715 176.300 0.071 0.000 1.152 71 D CA 1.563 55.567 54.000 0.008 0.000 0.736 71 D CB -1.893 38.994 40.800 0.145 0.000 1.084 71 D HN 0.199 8.304 8.370 -0.150 0.174 0.429 72 Y N -7.753 112.548 120.300 0.002 0.000 3.225 72 Y HA -0.515 nan 4.550 nan 0.000 0.211 72 Y C -1.297 174.564 175.900 -0.064 0.000 1.223 72 Y CA 1.534 59.617 58.100 -0.029 0.000 1.284 72 Y CB -2.528 35.923 38.460 -0.015 0.000 1.367 72 Y HN -0.418 7.547 8.280 -0.484 0.025 0.566 73 V N -1.881 118.006 119.914 -0.045 0.000 2.623 73 V HA 0.124 nan 4.120 nan 0.000 0.304 73 V C -1.280 174.742 176.094 -0.120 0.000 1.054 73 V CA -2.495 59.715 62.300 -0.151 0.000 0.882 73 V CB 2.158 33.678 31.823 -0.505 0.000 1.002 73 V HN -0.729 7.390 8.190 -0.087 0.019 0.424 74 K N 7.638 127.996 120.400 -0.069 0.000 2.472 74 K HA -0.144 nan 4.320 nan 0.000 0.280 74 K C 0.188 176.759 176.600 -0.048 0.000 1.028 74 K CA 0.359 56.618 56.287 -0.047 0.000 1.045 74 K CB 1.291 33.774 32.500 -0.029 0.000 0.902 74 K HN 0.341 8.562 8.250 -0.049 0.000 0.478 75 A N 4.226 127.027 122.820 -0.031 0.000 2.546 75 A HA -0.080 nan 4.320 nan 0.000 0.243 75 A C 0.670 178.256 177.584 0.002 0.000 1.063 75 A CA 0.864 52.896 52.037 -0.008 0.000 0.757 75 A CB -0.415 18.584 19.000 -0.002 0.000 0.991 75 A HN 0.282 8.414 8.150 -0.030 0.000 0.503 76 G N 2.447 111.259 108.800 0.020 0.000 2.203 76 G HA2 -0.361 nan 3.960 nan 0.000 0.263 76 G HA3 -0.361 nan 3.960 nan 0.000 0.263 76 G C -0.338 174.571 174.900 0.015 0.000 1.012 76 G CA 0.179 45.292 45.100 0.022 0.000 0.749 76 G HN 0.302 8.613 8.290 0.035 0.000 0.512 77 D N 1.319 121.723 120.400 0.007 0.000 2.363 77 D HA -0.029 nan 4.640 nan 0.000 0.263 77 D C 1.445 177.754 176.300 0.014 0.000 1.258 77 D CA 0.109 54.110 54.000 0.002 0.000 0.907 77 D CB 0.689 41.481 40.800 -0.013 0.000 1.107 77 D HN -0.609 7.709 8.370 0.000 0.052 0.495 78 T N 2.683 117.246 114.554 0.014 0.000 2.929 78 T HA -0.109 nan 4.350 nan 0.000 0.271 78 T C 1.140 175.853 174.700 0.022 0.000 1.085 78 T CA 1.876 63.987 62.100 0.019 0.000 1.125 78 T CB -0.470 68.407 68.868 0.015 0.000 0.874 78 T HN 0.258 8.504 8.240 0.009 0.000 0.494 79 R N -0.530 119.981 120.500 0.020 0.000 2.275 79 R HA 0.110 nan 4.340 nan 0.000 0.199 79 R C 0.141 176.459 176.300 0.029 0.000 0.989 79 R CA 0.234 56.350 56.100 0.027 0.000 1.016 79 R CB 0.247 30.562 30.300 0.026 0.000 0.918 79 R HN -0.543 7.952 8.270 0.014 -0.216 0.473 80 V N 0.767 120.692 119.914 0.018 0.000 2.368 80 V HA 0.036 nan 4.120 nan 0.000 0.266 80 V C -0.144 175.945 176.094 -0.008 0.000 1.045 80 V CA 0.475 62.776 62.300 0.002 0.000 0.899 80 V CB -0.826 31.002 31.823 0.010 0.000 1.006 80 V HN -0.584 7.553 8.190 0.020 0.065 0.470 81 I N 8.035 128.564 120.570 -0.069 0.000 2.252 81 I HA -0.224 nan 4.170 nan 0.000 0.245 81 I C -0.755 175.283 176.117 -0.131 0.000 1.102 81 I CA 2.686 63.914 61.300 -0.121 0.000 1.385 81 I CB 0.721 38.575 38.000 -0.244 0.000 1.064 81 I HN -0.025 8.135 8.210 -0.083 0.000 0.414 82 A N -6.459 116.266 122.820 -0.157 0.000 2.608 82 A HA 0.289 nan 4.320 nan 0.000 0.292 82 A C -3.238 174.386 177.584 0.066 0.000 1.066 82 A CA -0.184 51.829 52.037 -0.040 0.000 0.676 82 A CB 2.262 21.212 19.000 -0.085 0.000 1.277 82 A HN -0.809 7.222 8.150 -0.198 0.000 0.413 83 H N -2.933 116.190 119.070 0.088 0.000 3.064 83 H HA 0.705 nan 4.556 nan 0.000 0.352 83 H C -1.186 174.250 175.328 0.180 0.000 1.260 83 H CA -1.025 55.092 56.048 0.115 0.000 1.160 83 H CB 2.738 32.507 29.762 0.012 0.000 1.879 83 H HN 0.037 8.299 8.280 -0.030 0.000 0.544 84 T N -2.492 112.214 114.554 0.253 0.000 2.852 84 T HA 0.222 nan 4.350 nan 0.000 0.281 84 T C -0.231 174.610 174.700 0.236 0.000 0.993 84 T CA -1.588 60.602 62.100 0.151 0.000 0.933 84 T CB 2.019 71.000 68.868 0.189 0.000 1.187 84 T HN 0.288 8.764 8.240 0.392 0.000 0.559 85 K N -0.993 119.510 120.400 0.171 0.000 2.102 85 K HA 0.205 nan 4.320 nan 0.000 0.244 85 K C -0.618 176.118 176.600 0.225 0.000 1.021 85 K CA -0.213 56.190 56.287 0.193 0.000 0.913 85 K CB 1.195 33.770 32.500 0.126 0.000 1.062 85 K HN -0.045 8.607 8.250 0.123 -0.328 0.485 86 V N 0.001 120.050 119.914 0.226 0.000 2.498 86 V HA 0.138 nan 4.120 nan 0.000 0.279 86 V C -0.176 176.037 176.094 0.198 0.000 1.048 86 V CA 0.065 62.523 62.300 0.263 0.000 0.967 86 V CB -0.152 31.878 31.823 0.345 0.000 0.988 86 V HN -0.284 8.290 8.190 0.192 -0.269 0.473 87 I N 1.185 121.878 120.570 0.204 0.000 2.740 87 I HA 0.624 nan 4.170 nan 0.000 0.303 87 I C -1.247 174.940 176.117 0.116 0.000 1.044 87 I CA -2.530 58.862 61.300 0.153 0.000 1.064 87 I CB 3.442 41.545 38.000 0.172 0.000 1.249 87 I HN 0.656 9.017 8.210 0.252 0.000 0.433 88 G N -0.177 108.608 108.800 -0.024 0.000 2.557 88 G HA2 0.555 nan 3.960 nan 0.000 0.302 88 G HA3 0.555 nan 3.960 nan 0.000 0.302 88 G C -0.971 173.590 174.900 -0.564 0.000 1.311 88 G CA -2.158 42.795 45.100 -0.244 0.000 1.030 88 G HN 0.013 8.620 8.290 -0.006 -0.320 0.509 89 G N -2.165 106.166 108.800 -0.782 0.000 2.305 89 G HA2 -0.368 nan 3.960 nan 0.000 0.243 89 G HA3 -0.368 nan 3.960 nan 0.000 0.243 89 G C 0.305 175.075 174.900 -0.217 0.000 1.288 89 G CA 0.428 45.152 45.100 -0.626 0.000 0.901 89 G HN -0.128 7.823 8.290 -0.565 0.000 0.516 90 G N 5.917 114.668 108.800 -0.082 0.000 2.176 90 G HA2 -0.501 nan 3.960 nan 0.000 0.253 90 G HA3 -0.501 nan 3.960 nan 0.000 0.253 90 G C -0.466 174.437 174.900 0.005 0.000 0.979 90 G CA -0.176 44.916 45.100 -0.013 0.000 0.641 90 G HN 0.270 8.545 8.290 -0.026 0.000 0.530 91 E N -0.714 119.493 120.200 0.012 0.000 2.284 91 E HA 0.422 nan 4.350 nan 0.000 0.255 91 E C -1.903 174.746 176.600 0.083 0.000 1.052 91 E CA -1.265 55.158 56.400 0.038 0.000 0.904 91 E CB 2.123 31.841 29.700 0.029 0.000 1.217 91 E HN -0.483 7.802 8.360 -0.017 0.065 0.438 92 S N -0.398 115.345 115.700 0.072 0.000 2.596 92 S HA 0.723 nan 4.470 nan 0.000 0.270 92 S C -1.642 173.001 174.600 0.072 0.000 1.155 92 S CA -1.048 57.200 58.200 0.080 0.000 0.827 92 S CB 2.815 66.046 63.200 0.052 0.000 1.130 92 S HN -0.156 8.187 8.310 0.054 0.000 0.467 93 D N -0.971 119.472 120.400 0.072 0.000 2.655 93 D HA 0.299 nan 4.640 nan 0.000 0.229 93 D C -2.156 174.160 176.300 0.027 0.000 1.229 93 D CA -0.252 53.781 54.000 0.055 0.000 0.807 93 D CB 2.897 43.741 40.800 0.073 0.000 1.514 93 D HN 0.219 8.633 8.370 0.073 0.000 0.444 94 S N 1.419 117.120 115.700 0.002 0.000 2.599 94 S HA 0.927 nan 4.470 nan 0.000 0.294 94 S C -1.959 172.586 174.600 -0.091 0.000 1.094 94 S CA -1.667 56.486 58.200 -0.077 0.000 0.931 94 S CB 3.178 66.356 63.200 -0.037 0.000 1.093 94 S HN 0.002 8.319 8.310 0.011 0.000 0.488 95 V N 1.273 121.101 119.914 -0.142 0.000 2.851 95 V HA 0.400 nan 4.120 nan 0.000 0.307 95 V C -2.588 173.469 176.094 -0.060 0.000 1.129 95 V CA -0.874 61.393 62.300 -0.055 0.000 0.932 95 V CB 4.079 35.918 31.823 0.028 0.000 1.024 95 V HN 0.019 8.060 8.190 -0.249 0.000 0.426 96 T N 8.923 123.465 114.554 -0.020 0.000 2.807 96 T HA 0.828 nan 4.350 nan 0.000 0.279 96 T C -0.991 173.759 174.700 0.083 0.000 0.993 96 T CA -0.979 61.076 62.100 -0.074 0.000 0.970 96 T CB 0.823 69.616 68.868 -0.124 0.000 0.950 96 T HN 0.170 8.411 8.240 0.002 0.000 0.441 97 F N 3.378 123.337 119.950 0.014 0.000 2.620 97 F HA 0.408 nan 4.527 nan 0.000 0.320 97 F C -2.183 173.638 175.800 0.036 0.000 1.069 97 F CA -2.934 55.085 58.000 0.033 0.000 0.953 97 F CB 2.538 41.576 39.000 0.063 0.000 1.322 97 F HN 0.814 8.837 8.300 -0.462 0.000 0.479 98 D N -0.200 120.317 120.400 0.195 0.000 2.312 98 D HA 0.065 nan 4.640 nan 0.000 0.252 98 D C 1.392 177.779 176.300 0.145 0.000 1.150 98 D CA -0.445 53.609 54.000 0.090 0.000 0.870 98 D CB 0.682 41.530 40.800 0.080 0.000 1.153 98 D HN 0.042 8.566 8.370 0.257 0.000 0.457 99 V N 6.095 126.029 119.914 0.035 0.000 2.759 99 V HA -0.277 nan 4.120 nan 0.000 0.256 99 V C 1.412 177.539 176.094 0.054 0.000 1.080 99 V CA 2.641 64.971 62.300 0.049 0.000 1.101 99 V CB -0.669 31.142 31.823 -0.021 0.000 0.698 99 V HN 0.486 8.557 8.190 -0.026 0.104 0.477 100 S N -0.064 115.664 115.700 0.048 0.000 2.547 100 S HA -0.234 nan 4.470 nan 0.000 0.235 100 S C 1.046 175.676 174.600 0.049 0.000 0.980 100 S CA 2.288 60.513 58.200 0.042 0.000 0.941 100 S CB -0.525 62.696 63.200 0.035 0.000 0.763 100 S HN -0.331 8.250 8.310 0.044 -0.245 0.532 101 K N 0.405 120.841 120.400 0.060 0.000 2.439 101 K HA -0.125 nan 4.320 nan 0.000 0.197 101 K C -0.490 176.111 176.600 0.002 0.000 1.041 101 K CA 1.211 57.523 56.287 0.042 0.000 0.970 101 K CB 0.466 32.994 32.500 0.048 0.000 0.773 101 K HN -0.651 7.602 8.250 0.087 0.049 0.479 102 L N -1.384 119.827 121.223 -0.020 0.000 2.307 102 L HA 0.163 nan 4.340 nan 0.000 0.284 102 L C 0.092 177.020 176.870 0.096 0.000 1.023 102 L CA -1.048 53.752 54.840 -0.065 0.000 0.810 102 L CB 0.987 42.928 42.059 -0.196 0.000 1.231 102 L HN -0.253 7.801 8.230 0.017 0.187 0.423 103 T N 6.228 120.921 114.554 0.231 0.000 2.832 103 T HA 0.328 nan 4.350 nan 0.000 0.296 103 T C -1.565 173.244 174.700 0.182 0.000 0.968 103 T CA -1.324 60.882 62.100 0.176 0.000 1.107 103 T CB -0.126 68.840 68.868 0.162 0.000 0.916 103 T HN 0.416 8.899 8.240 0.405 0.000 0.517 104 P HA -0.205 nan 4.420 nan 0.000 0.268 104 P C 0.679 178.028 177.300 0.082 0.000 1.208 104 P CA 0.355 63.508 63.100 0.089 0.000 0.777 104 P CB 0.234 31.968 31.700 0.056 0.000 0.875 105 G N 3.475 112.318 108.800 0.073 0.000 3.078 105 G HA2 -0.522 nan 3.960 nan 0.000 0.227 105 G HA3 -0.522 nan 3.960 nan 0.000 0.227 105 G C -0.375 174.548 174.900 0.039 0.000 1.306 105 G CA 0.123 45.251 45.100 0.048 0.000 0.841 105 G HN 0.293 8.630 8.290 0.078 0.000 0.530 106 E N 3.222 123.440 120.200 0.029 0.000 2.568 106 E HA -0.239 nan 4.350 nan 0.000 0.262 106 E C -1.471 175.045 176.600 -0.140 0.000 0.961 106 E CA 0.221 56.572 56.400 -0.082 0.000 0.945 106 E CB 0.838 30.468 29.700 -0.117 0.000 0.924 106 E HN -0.211 8.077 8.360 0.052 0.103 0.467 107 A N 3.579 126.253 122.820 -0.244 0.000 2.301 107 A HA 0.523 nan 4.320 nan 0.000 0.312 107 A C -1.398 175.933 177.584 -0.423 0.000 1.182 107 A CA -0.998 50.935 52.037 -0.174 0.000 0.826 107 A CB 1.614 20.562 19.000 -0.087 0.000 1.134 107 A HN 0.199 8.206 8.150 -0.240 0.000 0.501 108 Y N 1.030 121.337 120.300 0.012 0.000 2.509 108 Y HA 0.534 nan 4.550 nan 0.000 0.341 108 Y C -1.539 174.361 175.900 0.000 0.000 1.038 108 Y CA -1.838 56.266 58.100 0.008 0.000 1.089 108 Y CB 4.174 42.639 38.460 0.010 0.000 1.241 108 Y HN 0.218 8.631 8.280 0.221 0.000 0.468 109 A N 0.525 123.434 122.820 0.148 0.000 2.292 109 A HA 0.707 nan 4.320 nan 0.000 0.319 109 A C -2.415 175.246 177.584 0.128 0.000 1.206 109 A CA -1.801 50.288 52.037 0.086 0.000 0.835 109 A CB 1.463 20.525 19.000 0.104 0.000 1.164 109 A HN 0.813 9.082 8.150 0.199 0.000 0.505 110 Y N 0.045 120.345 120.300 0.001 0.000 2.429 110 Y HA 1.050 nan 4.550 nan 0.000 0.342 110 Y C -2.546 173.356 175.900 0.002 0.000 1.004 110 Y CA -3.610 54.285 58.100 -0.341 0.000 1.075 110 Y CB 1.393 39.393 38.460 -0.767 0.000 1.214 110 Y HN 0.435 8.390 8.280 -0.360 0.109 0.455 111 F N -2.701 117.247 119.950 -0.002 0.000 2.779 111 F HA 0.692 nan 4.527 nan 0.000 0.316 111 F C -2.560 173.365 175.800 0.208 0.000 1.164 111 F CA -2.334 55.780 58.000 0.191 0.000 0.924 111 F CB 2.463 41.554 39.000 0.151 0.000 1.348 111 F HN 0.567 8.510 8.300 -0.596 0.000 0.467 112 C N 0.765 120.277 119.300 0.354 0.000 2.295 112 C HA 0.492 nan 4.460 nan 0.000 0.331 112 C C 0.074 175.337 174.990 0.456 0.000 1.280 112 C CA -2.463 56.725 59.018 0.285 0.000 1.746 112 C CB 0.139 28.042 27.740 0.273 0.000 2.328 112 C HN 0.034 8.556 8.230 0.487 0.000 0.521 113 S N 7.344 123.234 115.700 0.317 0.000 2.572 113 S HA 0.110 nan 4.470 nan 0.000 0.228 113 S C 0.275 174.970 174.600 0.158 0.000 0.963 113 S CA -0.387 58.020 58.200 0.345 0.000 0.939 113 S CB 0.624 63.980 63.200 0.259 0.000 0.804 113 S HN 0.405 9.171 8.310 0.207 -0.331 0.480 114 F N 5.741 125.648 119.950 -0.072 0.000 2.607 114 F HA -0.030 nan 4.527 nan 0.000 0.374 114 F C -2.378 173.153 175.800 -0.447 0.000 1.104 114 F CA -0.215 57.511 58.000 -0.457 0.000 1.296 114 F CB 0.848 39.459 39.000 -0.649 0.000 1.085 114 F HN -0.984 7.420 8.300 0.299 0.075 0.584 115 P HA -0.234 nan 4.420 nan 0.000 0.257 115 P C -1.183 176.127 177.300 0.018 0.000 1.162 115 P CA 1.791 64.613 63.100 -0.463 0.000 0.762 115 P CB -0.459 30.846 31.700 -0.658 0.000 0.753 116 G N 1.417 110.329 108.800 0.186 0.000 2.176 116 G HA2 -0.340 nan 3.960 nan 0.000 0.253 116 G HA3 -0.340 nan 3.960 nan 0.000 0.253 116 G C 0.328 175.389 174.900 0.268 0.000 0.979 116 G CA 0.557 45.792 45.100 0.225 0.000 0.641 116 G HN 0.479 8.901 8.290 0.219 0.000 0.530 117 H N -1.475 117.692 119.070 0.161 0.000 2.582 117 H HA 0.232 nan 4.556 nan 0.000 0.269 117 H C 1.634 177.026 175.328 0.106 0.000 0.962 117 H CA 0.385 56.527 56.048 0.157 0.000 1.230 117 H CB 0.826 30.795 29.762 0.346 0.000 1.445 117 H HN -0.139 8.378 8.280 0.473 0.047 0.528 118 W N -0.223 121.248 121.300 0.285 0.000 2.305 118 W HA -0.435 nan 4.660 nan 0.000 0.308 118 W C -0.043 176.525 176.519 0.082 0.000 1.226 118 W CA 3.397 60.872 57.345 0.217 0.000 1.253 118 W CB -1.500 28.010 29.460 0.083 0.000 1.146 118 W HN -0.022 8.499 8.180 0.569 0.000 0.507 119 A N -0.388 121.742 122.820 -1.149 0.000 2.067 119 A HA -0.183 nan 4.320 nan 0.000 0.217 119 A C 1.310 178.658 177.584 -0.394 0.000 1.156 119 A CA 2.247 53.700 52.037 -0.972 0.000 0.683 119 A CB -0.412 17.815 19.000 -1.289 0.000 0.808 119 A HN -0.018 7.165 8.150 -1.611 0.000 0.455 120 M N -5.048 114.393 119.600 -0.265 0.000 2.552 120 M HA 0.068 nan 4.480 nan 0.000 0.264 120 M C 0.699 176.993 176.300 -0.010 0.000 1.159 120 M CA -0.101 55.115 55.300 -0.140 0.000 1.176 120 M CB 0.321 32.816 32.600 -0.174 0.000 1.327 120 M HN -0.685 7.412 8.290 -0.285 0.022 0.481 121 H N 2.410 121.438 119.070 -0.070 0.000 2.818 121 H HA 0.010 nan 4.556 nan 0.000 0.269 121 H C -1.910 173.497 175.328 0.131 0.000 1.277 121 H CA -0.702 55.285 56.048 -0.102 0.000 1.290 121 H CB 0.122 29.805 29.762 -0.133 0.000 1.479 121 H HN 0.032 8.390 8.280 0.131 0.000 0.507 122 K N 4.061 124.643 120.400 0.303 0.000 2.578 122 K HA 0.682 nan 4.320 nan 0.000 0.287 122 K C -2.286 174.373 176.600 0.099 0.000 1.010 122 K CA -1.842 54.615 56.287 0.284 0.000 0.889 122 K CB 3.991 36.577 32.500 0.144 0.000 1.514 122 K HN -0.500 7.913 8.250 0.272 0.000 0.424 123 G N -1.806 106.754 108.800 -0.400 0.000 2.548 123 G HA2 0.322 nan 3.960 nan 0.000 0.301 123 G HA3 0.322 nan 3.960 nan 0.000 0.301 123 G C -2.397 171.979 174.900 -0.873 0.000 1.349 123 G CA 0.541 45.170 45.100 -0.785 0.000 0.792 123 G HN 0.269 8.321 8.290 -0.396 0.000 0.481 124 T N 1.506 115.741 114.554 -0.532 0.000 2.841 124 T HA 0.751 nan 4.350 nan 0.000 0.283 124 T C -2.076 172.714 174.700 0.149 0.000 1.000 124 T CA -0.152 61.863 62.100 -0.142 0.000 0.977 124 T CB 2.231 71.080 68.868 -0.032 0.000 0.979 124 T HN 0.213 8.229 8.240 -0.373 0.000 0.446 125 L N 4.997 126.378 121.223 0.262 0.000 2.365 125 L HA 0.952 nan 4.340 nan 0.000 0.273 125 L C -2.913 174.109 176.870 0.254 0.000 1.000 125 L CA -1.265 53.772 54.840 0.329 0.000 0.819 125 L CB 3.171 45.465 42.059 0.393 0.000 1.284 125 L HN 0.843 9.096 8.230 0.211 0.104 0.418 126 K N 2.260 122.760 120.400 0.166 0.000 2.508 126 K HA 0.592 nan 4.320 nan 0.000 0.260 126 K C -2.431 174.210 176.600 0.069 0.000 0.949 126 K CA -2.007 54.370 56.287 0.150 0.000 0.834 126 K CB 3.756 36.321 32.500 0.109 0.000 1.365 126 K HN 0.562 8.889 8.250 0.127 0.000 0.437 127 L N 0.934 122.201 121.223 0.074 0.000 2.292 127 L HA 0.707 nan 4.340 nan 0.000 0.284 127 L C -1.529 175.358 176.870 0.029 0.000 1.065 127 L CA -0.536 54.318 54.840 0.023 0.000 0.806 127 L CB 0.883 42.967 42.059 0.042 0.000 1.175 127 L HN 0.539 8.845 8.230 0.126 0.000 0.431 128 S N 4.094 119.803 115.700 0.015 0.000 2.615 128 S HA 0.259 nan 4.470 nan 0.000 0.269 128 S C -2.720 171.891 174.600 0.018 0.000 1.161 128 S CA -0.995 57.218 58.200 0.022 0.000 0.817 128 S CB 2.610 65.826 63.200 0.027 0.000 1.131 128 S HN 0.431 8.740 8.310 -0.000 0.000 0.467 129 N N 0.000 118.712 118.700 0.020 0.000 1.763 129 N HA 0.000 nan 4.740 nan 0.000 0.220 129 N CA 0.000 53.062 53.050 0.019 0.000 0.885 129 N CB 0.000 38.497 38.487 0.017 0.000 1.341 129 N HN 0.000 8.392 8.380 0.020 0.000 0.667