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 3np4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FDTFPGHSAL EKGTLTLK 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 E N -0.298 119.905 120.200 0.004 0.000 2.442 2 E HA 0.296 4.649 4.350 0.005 0.000 0.262 2 E C -0.081 176.533 176.600 0.024 0.000 1.004 2 E CA 0.769 57.160 56.400 -0.015 0.000 0.928 2 E CB 0.319 30.007 29.700 -0.019 0.000 0.937 2 E HN 0.604 nan 8.360 nan 0.000 0.446 3 c N 3.012 121.576 118.600 -0.061 0.000 2.887 3 c HA 0.481 5.055 4.570 0.005 0.000 0.240 3 c C -0.231 173.459 174.090 -0.666 0.000 1.872 3 c CA -0.464 55.823 56.329 -0.070 0.000 1.626 3 c CB -0.995 41.497 42.510 -0.029 0.000 3.115 3 c HN 0.485 nan 8.230 nan 0.000 0.488 4 S N -0.075 115.202 115.700 -0.705 0.000 2.550 4 S HA 0.830 5.303 4.470 0.005 0.000 0.270 4 S C -1.809 172.433 174.600 -0.597 0.000 1.145 4 S CA -0.336 57.337 58.200 -0.879 0.000 0.852 4 S CB 1.860 64.768 63.200 -0.487 0.000 1.119 4 S HN 0.297 nan 8.310 nan 0.000 0.465 5 V N 2.501 122.081 119.914 -0.557 0.000 2.891 5 V HA 0.523 4.646 4.120 0.005 0.000 0.304 5 V C -1.958 173.950 176.094 -0.310 0.000 1.171 5 V CA -0.669 61.454 62.300 -0.295 0.000 0.943 5 V CB 2.267 34.027 31.823 -0.106 0.000 1.037 5 V HN 0.979 nan 8.190 nan 0.000 0.427 6 D N 6.210 126.476 120.400 -0.223 0.000 2.317 6 D HA 0.555 5.198 4.640 0.005 0.000 0.234 6 D C -0.437 175.740 176.300 -0.205 0.000 1.112 6 D CA 0.040 53.918 54.000 -0.204 0.000 0.840 6 D CB 1.235 41.953 40.800 -0.138 0.000 1.078 6 D HN 0.283 nan 8.370 nan 0.000 0.486 7 I N 2.139 122.552 120.570 -0.262 0.000 2.569 7 I HA 0.291 4.464 4.170 0.005 0.000 0.296 7 I C -0.101 175.907 176.117 -0.182 0.000 1.028 7 I CA -0.977 60.141 61.300 -0.304 0.000 1.082 7 I CB 1.836 39.502 38.000 -0.557 0.000 1.264 7 I HN 0.334 nan 8.210 nan 0.000 0.429 8 Q N 3.492 123.245 119.800 -0.079 0.000 2.356 8 Q HA 0.747 5.090 4.340 0.005 0.000 0.270 8 Q C -0.288 175.818 176.000 0.178 0.000 1.058 8 Q CA -1.002 54.820 55.803 0.032 0.000 0.802 8 Q CB 2.287 31.032 28.738 0.011 0.000 1.303 8 Q HN 0.746 nan 8.270 nan 0.000 0.444 9 G N 2.031 110.856 108.800 0.042 0.000 2.319 9 G HA2 0.363 4.326 3.960 0.005 0.000 0.308 9 G HA3 0.363 4.326 3.960 0.005 0.000 0.308 9 G C -0.859 173.506 174.900 -0.892 0.000 1.117 9 G CA -0.305 44.556 45.100 -0.397 0.000 0.903 9 G HN 0.464 nan 8.290 nan 0.000 0.436 10 N N 1.333 119.504 118.700 -0.882 0.000 2.319 10 N HA 0.251 4.994 4.740 0.005 0.000 0.305 10 N C -0.950 174.473 175.510 -0.145 0.000 1.103 10 N CA -0.689 52.131 53.050 -0.384 0.000 0.815 10 N CB 2.127 40.502 38.487 -0.186 0.000 1.288 10 N HN 0.358 nan 8.380 nan 0.000 0.493 11 D N 1.919 122.310 120.400 -0.014 0.000 2.358 11 D HA 0.053 4.697 4.640 0.005 0.000 0.258 11 D C 0.941 177.228 176.300 -0.023 0.000 1.223 11 D CA 0.776 54.791 54.000 0.025 0.000 0.886 11 D CB 0.925 41.768 40.800 0.071 0.000 1.120 11 D HN 0.714 nan 8.370 nan 0.000 0.482 12 Q N 3.039 122.812 119.800 -0.045 0.000 6.125 12 Q HA -0.220 4.123 4.340 0.005 0.000 0.294 12 Q C 0.429 176.365 176.000 -0.106 0.000 0.877 12 Q CA 0.528 56.295 55.803 -0.059 0.000 0.815 12 Q CB -1.190 27.522 28.738 -0.042 0.000 0.501 12 Q HN 0.475 nan 8.270 nan 0.000 1.037 13 M N 0.587 120.094 119.600 -0.155 0.000 2.653 13 M HA -0.230 4.253 4.480 0.005 0.000 0.203 13 M C -0.366 175.780 176.300 -0.258 0.000 0.502 13 M CA 1.589 56.736 55.300 -0.256 0.000 0.601 13 M CB -0.974 31.438 32.600 -0.315 0.000 2.228 13 M HN 0.595 nan 8.290 nan 0.000 0.711 14 Q N -0.328 119.359 119.800 -0.188 0.000 2.301 14 Q HA 0.634 4.977 4.340 0.005 0.000 0.267 14 Q C -1.011 174.993 176.000 0.007 0.000 1.035 14 Q CA -0.686 55.053 55.803 -0.106 0.000 0.856 14 Q CB 1.392 30.113 28.738 -0.027 0.000 1.337 14 Q HN 0.203 nan 8.270 nan 0.000 0.450 15 F N 2.267 122.230 119.950 0.022 0.000 2.397 15 F HA 0.191 4.720 4.527 0.003 0.000 0.331 15 F C 1.328 177.174 175.800 0.076 0.000 1.090 15 F CA -1.261 56.788 58.000 0.083 0.000 1.065 15 F CB 1.178 40.314 39.000 0.226 0.000 1.184 15 F HN 0.675 nan 8.300 nan 0.000 0.499 16 N N -0.129 118.713 118.700 0.236 0.000 2.396 16 N HA -0.085 4.658 4.740 0.005 0.000 0.180 16 N C -0.024 175.569 175.510 0.139 0.000 1.028 16 N CA 0.628 53.757 53.050 0.132 0.000 0.893 16 N CB -0.459 38.067 38.487 0.064 0.000 0.967 16 N HN 0.529 nan 8.380 nan 0.000 0.440 17 T N -2.190 112.480 114.554 0.193 0.000 2.909 17 T HA 0.385 4.738 4.350 0.005 0.000 0.299 17 T C -0.236 174.696 174.700 0.386 0.000 1.073 17 T CA -0.914 61.322 62.100 0.227 0.000 0.999 17 T CB 1.760 70.738 68.868 0.183 0.000 1.098 17 T HN -0.145 nan 8.240 nan 0.000 0.477 18 N N 0.558 119.445 118.700 0.312 0.000 2.238 18 N HA 0.484 5.227 4.740 0.005 0.000 0.222 18 N C -0.552 175.137 175.510 0.298 0.000 1.133 18 N CA -0.112 53.113 53.050 0.292 0.000 0.854 18 N CB 0.967 39.536 38.487 0.137 0.000 1.041 18 N HN 0.910 nan 8.380 nan 0.000 0.510 19 A N 0.473 123.529 122.820 0.393 0.000 2.465 19 A HA 0.617 4.940 4.320 0.005 0.000 0.292 19 A C -0.946 176.823 177.584 0.308 0.000 1.041 19 A CA -0.512 51.738 52.037 0.355 0.000 0.718 19 A CB 0.967 20.086 19.000 0.199 0.000 1.266 19 A HN 0.083 nan 8.150 nan 0.000 0.403 20 I N 1.477 122.250 120.570 0.339 0.000 2.474 20 I HA 0.604 4.778 4.170 0.005 0.000 0.294 20 I C 0.187 176.372 176.117 0.114 0.000 1.005 20 I CA -0.536 60.870 61.300 0.176 0.000 1.113 20 I CB 2.484 40.551 38.000 0.112 0.000 1.289 20 I HN 0.610 nan 8.210 nan 0.000 0.436 21 T N 5.619 120.202 114.554 0.047 0.000 2.812 21 T HA 0.589 4.942 4.350 0.005 0.000 0.282 21 T C -1.043 173.594 174.700 -0.105 0.000 0.990 21 T CA -0.469 61.633 62.100 0.002 0.000 0.960 21 T CB 1.097 69.989 68.868 0.040 0.000 0.948 21 T HN 0.234 nan 8.240 nan 0.000 0.438 22 V N 5.769 125.552 119.914 -0.219 0.000 2.370 22 V HA 0.351 4.474 4.120 0.005 0.000 0.283 22 V C 0.486 176.497 176.094 -0.139 0.000 1.023 22 V CA -0.978 61.076 62.300 -0.409 0.000 0.857 22 V CB 1.468 32.898 31.823 -0.654 0.000 0.985 22 V HN 0.925 nan 8.190 nan 0.000 0.443 23 D N 3.679 124.054 120.400 -0.040 0.000 2.450 23 D HA 0.002 4.645 4.640 0.005 0.000 0.247 23 D C 1.090 177.385 176.300 -0.008 0.000 1.162 23 D CA 0.123 54.122 54.000 -0.002 0.000 0.879 23 D CB 0.965 41.781 40.800 0.028 0.000 1.163 23 D HN 0.525 nan 8.370 nan 0.000 0.472 24 K N 1.633 122.032 120.400 -0.001 0.000 2.286 24 K HA -0.165 4.158 4.320 0.005 0.000 0.203 24 K C 1.817 178.422 176.600 0.009 0.000 1.045 24 K CA 0.747 57.038 56.287 0.007 0.000 0.935 24 K CB 0.082 32.592 32.500 0.015 0.000 0.737 24 K HN 0.168 nan 8.250 nan 0.000 0.460 25 S N -0.276 115.430 115.700 0.010 0.000 2.447 25 S HA -0.047 4.426 4.470 0.005 0.000 0.233 25 S C 0.336 174.941 174.600 0.008 0.000 1.006 25 S CA 0.269 58.475 58.200 0.009 0.000 0.957 25 S CB -0.106 63.100 63.200 0.010 0.000 0.773 25 S HN 0.370 nan 8.310 nan 0.000 0.507 26 c N 2.710 121.318 118.600 0.012 0.000 2.593 26 c HA 0.348 4.921 4.570 0.005 0.000 0.409 26 c C 1.614 175.703 174.090 -0.002 0.000 1.304 26 c CA -0.813 55.524 56.329 0.014 0.000 2.007 26 c CB 0.814 43.358 42.510 0.056 0.000 2.614 26 c HN 0.412 nan 8.230 nan 0.000 0.585 27 K N 1.283 121.674 120.400 -0.014 0.000 2.168 27 K HA 0.034 4.357 4.320 0.005 0.000 0.201 27 K C 0.848 177.425 176.600 -0.037 0.000 1.049 27 K CA 0.939 57.216 56.287 -0.017 0.000 0.974 27 K CB -0.111 32.380 32.500 -0.015 0.000 0.792 27 K HN 0.898 nan 8.250 nan 0.000 0.463 28 Q N -1.030 118.728 119.800 -0.069 0.000 2.359 28 Q HA 0.560 4.903 4.340 0.005 0.000 0.275 28 Q C -1.256 174.637 176.000 -0.179 0.000 1.082 28 Q CA -0.886 54.833 55.803 -0.140 0.000 0.849 28 Q CB 1.810 30.469 28.738 -0.133 0.000 1.377 28 Q HN -0.064 nan 8.270 nan 0.000 0.452 29 F N 0.924 120.489 119.950 -0.642 0.000 2.574 29 F HA 0.462 4.994 4.527 0.007 0.000 0.313 29 F C -1.167 174.233 175.800 -0.667 0.000 1.130 29 F CA -0.314 57.276 58.000 -0.683 0.000 0.936 29 F CB 2.489 40.970 39.000 -0.866 0.000 1.219 29 F HN 0.759 nan 8.300 nan 0.000 0.445 30 T N 4.629 118.605 114.554 -0.962 0.000 2.823 30 T HA 0.731 5.084 4.350 0.005 0.000 0.279 30 T C -1.516 172.711 174.700 -0.788 0.000 0.998 30 T CA -0.533 61.158 62.100 -0.682 0.000 0.994 30 T CB 1.222 69.820 68.868 -0.449 0.000 0.960 30 T HN 0.397 nan 8.240 nan 0.000 0.448 31 V N 5.461 125.034 119.914 -0.568 0.000 2.370 31 V HA 0.443 4.566 4.120 0.005 0.000 0.283 31 V C -0.167 175.642 176.094 -0.475 0.000 1.023 31 V CA -1.093 60.809 62.300 -0.663 0.000 0.857 31 V CB 1.292 32.408 31.823 -1.177 0.000 0.985 31 V HN 0.879 nan 8.190 nan 0.000 0.443 32 N N 4.774 123.235 118.700 -0.399 0.000 2.462 32 N HA 0.385 5.128 4.740 0.005 0.000 0.242 32 N C -0.709 174.660 175.510 -0.234 0.000 1.010 32 N CA -0.361 52.530 53.050 -0.265 0.000 0.939 32 N CB 2.124 40.483 38.487 -0.213 0.000 1.127 32 N HN 0.550 nan 8.380 nan 0.000 0.509 33 L N 2.095 123.217 121.223 -0.168 0.000 2.325 33 L HA 0.499 4.842 4.340 0.005 0.000 0.279 33 L C 0.191 177.059 176.870 -0.003 0.000 1.054 33 L CA -0.074 54.713 54.840 -0.088 0.000 0.804 33 L CB 1.060 43.125 42.059 0.010 0.000 1.200 33 L HN 0.565 nan 8.230 nan 0.000 0.436 34 S N 2.488 118.202 115.700 0.024 0.000 2.627 34 S HA 0.523 4.996 4.470 0.005 0.000 0.283 34 S C -1.111 173.570 174.600 0.135 0.000 1.127 34 S CA -0.759 57.489 58.200 0.079 0.000 0.863 34 S CB 1.443 64.665 63.200 0.037 0.000 1.121 34 S HN 0.776 nan 8.310 nan 0.000 0.479 35 H N 2.074 121.190 119.070 0.076 0.000 2.762 35 H HA 0.509 5.069 4.556 0.006 0.000 0.310 35 H C -2.921 172.452 175.328 0.074 0.000 1.004 35 H CA -1.825 54.290 56.048 0.112 0.000 1.267 35 H CB 1.577 31.439 29.762 0.167 0.000 1.437 35 H HN 0.498 nan 8.280 nan 0.000 0.498 36 P HA 0.369 nan 4.420 nan 0.000 0.276 36 P C 0.260 177.723 177.300 0.272 0.000 1.230 36 P CA 0.389 63.592 63.100 0.171 0.000 0.776 36 P CB 1.530 33.265 31.700 0.058 0.000 0.888 37 G N 2.892 111.819 108.800 0.211 0.000 2.331 37 G HA2 -0.122 3.841 3.960 0.005 0.000 0.402 37 G HA3 -0.122 3.841 3.960 0.005 0.000 0.402 37 G C -0.225 174.747 174.900 0.120 0.000 1.275 37 G CA -0.549 44.661 45.100 0.184 0.000 1.003 37 G HN 0.441 nan 8.290 nan 0.000 0.500 38 N N -0.609 118.140 118.700 0.082 0.000 2.159 38 N HA 0.187 4.930 4.740 0.005 0.000 0.217 38 N C 0.346 175.854 175.510 -0.004 0.000 1.223 38 N CA 0.100 53.165 53.050 0.024 0.000 0.896 38 N CB 1.059 39.562 38.487 0.027 0.000 1.064 38 N HN 0.436 nan 8.380 nan 0.000 0.518 39 L N 2.582 123.807 121.223 0.003 0.000 2.325 39 L HA 0.462 4.805 4.340 0.005 0.000 0.279 39 L C -2.066 174.746 176.870 -0.096 0.000 1.054 39 L CA -1.795 53.034 54.840 -0.019 0.000 0.804 39 L CB 1.130 43.203 42.059 0.025 0.000 1.200 39 L HN -0.190 nan 8.230 nan 0.000 0.436 40 P HA 0.048 nan 4.420 nan 0.000 0.272 40 P C -0.218 177.049 177.300 -0.056 0.000 1.223 40 P CA -0.537 62.527 63.100 -0.060 0.000 0.784 40 P CB 0.668 32.362 31.700 -0.011 0.000 0.923 41 K N 2.281 122.660 120.400 -0.036 0.000 2.211 41 K HA -0.232 4.091 4.320 0.005 0.000 0.204 41 K C 1.317 177.992 176.600 0.125 0.000 1.047 41 K CA 2.247 58.535 56.287 0.002 0.000 0.935 41 K CB -0.896 31.641 32.500 0.062 0.000 0.728 41 K HN 0.425 nan 8.250 nan 0.000 0.452 42 N N 0.315 119.104 118.700 0.149 0.000 2.381 42 N HA -0.130 4.613 4.740 0.005 0.000 0.182 42 N C 1.352 177.050 175.510 0.313 0.000 1.025 42 N CA 0.987 54.184 53.050 0.245 0.000 0.888 42 N CB 0.171 38.743 38.487 0.142 0.000 0.965 42 N HN 0.060 nan 8.380 nan 0.000 0.438 43 V N -0.884 119.131 119.914 0.168 0.000 2.908 43 V HA 0.254 4.377 4.120 0.005 0.000 0.240 43 V C 0.546 176.633 176.094 -0.011 0.000 1.117 43 V CA 0.678 63.069 62.300 0.150 0.000 1.133 43 V CB 0.119 31.989 31.823 0.080 0.000 0.857 43 V HN 0.392 nan 8.190 nan 0.000 0.478 44 M N 0.873 120.314 119.600 -0.265 0.000 3.287 44 M HA 0.544 5.027 4.480 0.005 0.000 0.336 44 M C 0.088 175.950 176.300 -0.730 0.000 1.573 44 M CA -0.416 54.566 55.300 -0.531 0.000 0.609 44 M CB 0.307 32.825 32.600 -0.137 0.000 1.421 44 M HN 0.141 nan 8.290 nan 0.000 0.476 45 G N 0.823 108.899 108.800 -1.207 0.000 2.594 45 G HA2 0.430 4.393 3.960 0.005 0.000 0.243 45 G HA3 0.430 4.393 3.960 0.005 0.000 0.243 45 G C -0.884 173.578 174.900 -0.731 0.000 1.229 45 G CA -0.133 44.584 45.100 -0.637 0.000 0.843 45 G HN 0.670 nan 8.290 nan 0.000 0.578 46 H N 0.260 119.401 119.070 0.119 0.000 2.865 46 H HA 0.294 4.851 4.556 0.003 0.000 0.362 46 H C -0.361 175.139 175.328 0.285 0.000 1.114 46 H CA -0.763 55.411 56.048 0.210 0.000 1.208 46 H CB 2.294 32.175 29.762 0.199 0.000 1.727 46 H HN 0.705 nan 8.280 nan 0.000 0.534 47 N N 0.767 119.732 118.700 0.442 0.000 2.701 47 N HA 0.305 5.049 4.740 0.005 0.000 0.290 47 N C -1.449 174.370 175.510 0.515 0.000 1.338 47 N CA -0.968 52.335 53.050 0.422 0.000 0.799 47 N CB 1.846 40.540 38.487 0.345 0.000 1.491 47 N HN 0.616 nan 8.380 nan 0.000 0.540 48 W N 0.587 122.031 121.300 0.240 0.000 2.619 48 W HA 0.699 5.361 4.660 0.003 0.000 0.327 48 W C -2.003 174.556 176.519 0.066 0.000 1.027 48 W CA -0.531 56.931 57.345 0.195 0.000 1.233 48 W CB 1.232 30.732 29.460 0.067 0.000 1.370 48 W HN 0.368 nan 8.180 nan 0.000 0.453 49 V N 7.119 126.695 119.914 -0.564 0.000 2.735 49 V HA 0.538 4.661 4.120 0.005 0.000 0.310 49 V C -1.131 174.190 176.094 -1.289 0.000 1.061 49 V CA -1.078 60.779 62.300 -0.739 0.000 0.913 49 V CB 1.646 33.019 31.823 -0.750 0.000 1.005 49 V HN 0.432 nan 8.190 nan 0.000 0.428 50 L N 4.232 124.951 121.223 -0.840 0.000 2.356 50 L HA 0.900 5.243 4.340 0.005 0.000 0.277 50 L C -0.072 176.670 176.870 -0.214 0.000 0.996 50 L CA 0.435 54.905 54.840 -0.617 0.000 0.822 50 L CB 1.787 43.505 42.059 -0.569 0.000 1.256 50 L HN 0.932 nan 8.230 nan 0.000 0.413 51 S N 1.520 117.260 115.700 0.067 0.000 2.638 51 S HA 0.547 5.020 4.470 0.005 0.000 0.274 51 S C -0.269 174.511 174.600 0.300 0.000 1.157 51 S CA -0.726 57.589 58.200 0.193 0.000 0.826 51 S CB 1.101 64.452 63.200 0.252 0.000 1.139 51 S HN 0.607 nan 8.310 nan 0.000 0.474 52 T N 1.724 116.443 114.554 0.275 0.000 2.897 52 T HA 0.221 4.574 4.350 0.005 0.000 0.304 52 T C 1.779 176.505 174.700 0.043 0.000 1.051 52 T CA 0.693 62.853 62.100 0.101 0.000 1.132 52 T CB -0.043 68.850 68.868 0.042 0.000 1.066 52 T HN 1.067 nan 8.240 nan 0.000 0.518 53 A N 4.275 127.067 122.820 -0.047 0.000 1.892 53 A HA -0.049 4.274 4.320 0.005 0.000 0.218 53 A C 2.658 180.202 177.584 -0.066 0.000 1.188 53 A CA 2.161 54.167 52.037 -0.052 0.000 0.631 53 A CB -1.239 17.715 19.000 -0.077 0.000 0.822 53 A HN 1.044 nan 8.150 nan 0.000 0.447 54 A N -0.250 122.530 122.820 -0.065 0.000 1.927 54 A HA -0.255 4.068 4.320 0.005 0.000 0.220 54 A C 1.722 179.273 177.584 -0.054 0.000 1.185 54 A CA 2.094 54.096 52.037 -0.058 0.000 0.639 54 A CB -0.608 18.363 19.000 -0.049 0.000 0.820 54 A HN 0.490 nan 8.150 nan 0.000 0.451 55 D N -1.226 119.156 120.400 -0.030 0.000 2.347 55 D HA -0.018 4.625 4.640 0.005 0.000 0.213 55 D C 1.728 177.989 176.300 -0.065 0.000 0.985 55 D CA 0.658 54.646 54.000 -0.021 0.000 0.879 55 D CB -0.180 40.637 40.800 0.028 0.000 0.919 55 D HN 0.596 nan 8.370 nan 0.000 0.526 56 M N 0.696 120.219 119.600 -0.129 0.000 2.073 56 M HA -0.308 4.175 4.480 0.005 0.000 0.258 56 M C 1.803 177.838 176.300 -0.441 0.000 1.070 56 M CA 1.749 56.815 55.300 -0.390 0.000 1.103 56 M CB -0.070 32.214 32.600 -0.526 0.000 1.321 56 M HN -0.083 nan 8.290 nan 0.000 0.405 57 Q N -0.464 119.164 119.800 -0.287 0.000 2.135 57 Q HA -0.136 4.207 4.340 0.005 0.000 0.204 57 Q C 2.051 177.965 176.000 -0.143 0.000 0.981 57 Q CA 1.543 57.217 55.803 -0.216 0.000 0.856 57 Q CB -0.669 27.980 28.738 -0.149 0.000 0.902 57 Q HN 0.776 nan 8.270 nan 0.000 0.425 58 G N 0.633 109.372 108.800 -0.101 0.000 2.394 58 G HA2 -0.157 3.806 3.960 0.005 0.000 0.215 58 G HA3 -0.157 3.806 3.960 0.005 0.000 0.215 58 G C 1.563 176.445 174.900 -0.030 0.000 1.165 58 G CA 0.647 45.715 45.100 -0.053 0.000 0.784 58 G HN 0.205 nan 8.290 nan 0.000 0.535 59 V N 0.630 120.534 119.914 -0.018 0.000 2.343 59 V HA -0.170 3.953 4.120 0.005 0.000 0.247 59 V C 2.996 179.129 176.094 0.066 0.000 1.051 59 V CA 1.447 63.785 62.300 0.065 0.000 1.036 59 V CB -0.448 31.505 31.823 0.217 0.000 0.654 59 V HN 0.232 nan 8.190 nan 0.000 0.451 60 V N 0.032 119.921 119.914 -0.040 0.000 2.343 60 V HA -0.257 3.866 4.120 0.005 0.000 0.247 60 V C 2.568 178.652 176.094 -0.016 0.000 1.051 60 V CA 2.662 64.946 62.300 -0.027 0.000 1.036 60 V CB -0.882 30.844 31.823 -0.163 0.000 0.654 60 V HN 0.640 nan 8.190 nan 0.000 0.451 61 T N -0.570 113.959 114.554 -0.040 0.000 2.737 61 T HA -0.165 4.188 4.350 0.005 0.000 0.265 61 T C 1.668 176.363 174.700 -0.009 0.000 1.038 61 T CA 1.574 63.655 62.100 -0.032 0.000 1.144 61 T CB -0.362 68.481 68.868 -0.041 0.000 0.866 61 T HN 0.445 nan 8.240 nan 0.000 0.434 62 D N 1.047 121.447 120.400 -0.001 0.000 2.117 62 D HA -0.030 4.613 4.640 0.005 0.000 0.197 62 D C 2.408 178.724 176.300 0.026 0.000 0.987 62 D CA 1.262 55.267 54.000 0.008 0.000 0.829 62 D CB -0.818 39.986 40.800 0.006 0.000 0.961 62 D HN 0.469 nan 8.370 nan 0.000 0.460 63 G N 1.006 109.835 108.800 0.049 0.000 2.440 63 G HA2 -0.294 3.669 3.960 0.005 0.000 0.218 63 G HA3 -0.294 3.669 3.960 0.005 0.000 0.218 63 G C 1.610 176.603 174.900 0.156 0.000 1.154 63 G CA 0.900 46.056 45.100 0.093 0.000 0.767 63 G HN 0.219 nan 8.290 nan 0.000 0.552 64 M N 0.857 120.513 119.600 0.093 0.000 2.082 64 M HA -0.068 4.415 4.480 0.005 0.000 0.258 64 M C 2.777 179.142 176.300 0.108 0.000 1.069 64 M CA 2.042 57.387 55.300 0.076 0.000 1.102 64 M CB -0.136 32.438 32.600 -0.043 0.000 1.336 64 M HN 0.280 nan 8.290 nan 0.000 0.404 65 A N -0.300 122.548 122.820 0.046 0.000 1.933 65 A HA -0.035 4.288 4.320 0.005 0.000 0.218 65 A C 1.327 178.915 177.584 0.008 0.000 1.175 65 A CA 1.398 53.447 52.037 0.021 0.000 0.628 65 A CB -0.778 18.224 19.000 0.003 0.000 0.814 65 A HN 0.549 nan 8.150 nan 0.000 0.444 66 S N -0.726 114.977 115.700 0.004 0.000 2.585 66 S HA 0.467 4.940 4.470 0.005 0.000 0.273 66 S C 0.766 175.296 174.600 -0.116 0.000 1.339 66 S CA -0.257 57.915 58.200 -0.046 0.000 1.028 66 S CB 1.247 64.422 63.200 -0.042 0.000 0.906 66 S HN 0.655 nan 8.310 nan 0.000 0.528 67 G N 0.017 108.689 108.800 -0.213 0.000 2.606 67 G HA2 0.410 4.373 3.960 0.005 0.000 0.262 67 G HA3 0.410 4.373 3.960 0.005 0.000 0.262 67 G C 0.747 175.105 174.900 -0.903 0.000 1.394 67 G CA -0.680 44.196 45.100 -0.374 0.000 1.044 67 G HN 0.588 nan 8.290 nan 0.000 0.553 68 L N -0.189 120.504 121.223 -0.883 0.000 2.129 68 L HA -0.093 4.250 4.340 0.005 0.000 0.212 68 L C 1.908 178.550 176.870 -0.380 0.000 1.087 68 L CA 2.349 56.743 54.840 -0.743 0.000 0.757 68 L CB -0.555 41.377 42.059 -0.211 0.000 0.896 68 L HN 0.502 nan 8.230 nan 0.000 0.434 69 D N -0.494 119.746 120.400 -0.267 0.000 2.312 69 D HA -0.101 4.542 4.640 0.005 0.000 0.211 69 D C 1.082 177.308 176.300 -0.124 0.000 0.964 69 D CA 0.691 54.606 54.000 -0.142 0.000 0.877 69 D CB 0.109 40.846 40.800 -0.105 0.000 0.924 69 D HN 0.413 nan 8.370 nan 0.000 0.515 70 K N 0.797 121.090 120.400 -0.179 0.000 2.399 70 K HA 0.053 4.376 4.320 0.005 0.000 0.204 70 K C -0.293 176.241 176.600 -0.111 0.000 1.023 70 K CA -0.227 55.989 56.287 -0.118 0.000 1.127 70 K CB 0.797 33.233 32.500 -0.107 0.000 0.856 70 K HN -0.164 nan 8.250 nan 0.000 0.514 71 D N 0.454 120.763 120.400 -0.151 0.000 2.837 71 D HA -0.214 4.429 4.640 0.005 0.000 0.230 71 D C -0.830 175.500 176.300 0.050 0.000 1.152 71 D CA 0.637 54.618 54.000 -0.032 0.000 0.736 71 D CB -1.617 39.230 40.800 0.077 0.000 1.084 71 D HN 0.286 nan 8.370 nan 0.000 0.429 72 Y N -3.039 117.260 120.300 -0.001 0.000 3.589 72 Y HA -0.281 4.272 4.550 0.005 0.000 0.218 72 Y C 0.373 176.263 175.900 -0.016 0.000 1.234 72 Y CA 0.569 58.652 58.100 -0.027 0.000 1.576 72 Y CB -1.566 36.870 38.460 -0.039 0.000 1.487 72 Y HN 0.345 nan 8.280 nan 0.000 0.616 73 L N 0.218 121.462 121.223 0.034 0.000 2.385 73 L HA 0.354 4.697 4.340 0.005 0.000 0.273 73 L C 0.360 177.216 176.870 -0.023 0.000 0.990 73 L CA -1.138 53.697 54.840 -0.008 0.000 0.821 73 L CB 2.037 44.030 42.059 -0.109 0.000 1.279 73 L HN 0.021 nan 8.230 nan 0.000 0.412 74 K N 4.114 124.509 120.400 -0.008 0.000 2.484 74 K HA 0.143 4.466 4.320 0.005 0.000 0.280 74 K C -2.287 174.299 176.600 -0.022 0.000 1.013 74 K CA -1.007 55.272 56.287 -0.013 0.000 1.029 74 K CB 0.642 33.140 32.500 -0.003 0.000 0.902 74 K HN 0.179 nan 8.250 nan 0.000 0.481 75 P HA -0.006 nan 4.420 nan 0.000 0.268 75 P C -1.144 176.154 177.300 -0.003 0.000 1.205 75 P CA 0.197 63.290 63.100 -0.012 0.000 0.771 75 P CB 0.463 32.157 31.700 -0.010 0.000 0.858 76 D N -0.666 119.737 120.400 0.006 0.000 2.811 76 D HA -0.188 4.455 4.640 0.005 0.000 0.231 76 D C -0.188 176.120 176.300 0.012 0.000 1.157 76 D CA 0.925 54.933 54.000 0.014 0.000 0.716 76 D CB -1.172 39.637 40.800 0.015 0.000 1.077 76 D HN 0.457 nan 8.370 nan 0.000 0.428 77 D N 0.810 121.212 120.400 0.004 0.000 2.348 77 D HA 0.064 4.708 4.640 0.005 0.000 0.259 77 D C 1.291 177.603 176.300 0.020 0.000 1.296 77 D CA 0.319 54.324 54.000 0.008 0.000 0.931 77 D CB 0.509 41.308 40.800 -0.002 0.000 1.067 77 D HN 0.182 nan 8.370 nan 0.000 0.503 78 S N 3.355 119.070 115.700 0.025 0.000 2.607 78 S HA -0.038 4.435 4.470 0.005 0.000 0.224 78 S C 1.510 176.133 174.600 0.038 0.000 0.969 78 S CA 0.139 58.358 58.200 0.032 0.000 0.927 78 S CB 0.095 63.313 63.200 0.029 0.000 0.772 78 S HN 0.444 nan 8.310 nan 0.000 0.533 79 R N 0.719 121.242 120.500 0.039 0.000 2.200 79 R HA 0.175 4.518 4.340 0.005 0.000 0.208 79 R C -0.094 176.242 176.300 0.060 0.000 1.033 79 R CA 0.312 56.443 56.100 0.052 0.000 1.000 79 R CB -0.236 30.096 30.300 0.053 0.000 0.906 79 R HN 0.299 nan 8.270 nan 0.000 0.462 80 V N 2.593 122.534 119.914 0.046 0.000 2.403 80 V HA -0.022 4.101 4.120 0.005 0.000 0.265 80 V C 1.560 177.671 176.094 0.027 0.000 1.034 80 V CA 0.404 62.723 62.300 0.032 0.000 1.036 80 V CB 0.381 32.209 31.823 0.009 0.000 1.032 80 V HN 0.222 nan 8.190 nan 0.000 0.478 81 I N 3.534 124.089 120.570 -0.026 0.000 2.286 81 I HA 0.090 4.263 4.170 0.005 0.000 0.245 81 I C 1.176 177.224 176.117 -0.115 0.000 1.104 81 I CA 1.493 62.739 61.300 -0.091 0.000 1.397 81 I CB 0.057 37.936 38.000 -0.201 0.000 1.072 81 I HN 0.744 nan 8.210 nan 0.000 0.417 82 A N -0.472 122.286 122.820 -0.102 0.000 2.601 82 A HA 0.699 5.022 4.320 0.005 0.000 0.291 82 A C -1.405 176.300 177.584 0.202 0.000 1.075 82 A CA -0.468 51.583 52.037 0.024 0.000 0.671 82 A CB 1.016 19.950 19.000 -0.110 0.000 1.277 82 A HN 0.473 nan 8.150 nan 0.000 0.417 83 H N -1.850 117.324 119.070 0.174 0.000 3.060 83 H HA 0.693 5.252 4.556 0.005 0.000 0.330 83 H C -0.271 175.203 175.328 0.243 0.000 1.305 83 H CA -0.160 56.022 56.048 0.223 0.000 1.209 83 H CB 0.531 30.337 29.762 0.073 0.000 1.913 83 H HN 1.009 nan 8.280 nan 0.000 0.534 84 T N -0.793 113.930 114.554 0.282 0.000 2.810 84 T HA 0.356 4.709 4.350 0.005 0.000 0.277 84 T C 0.348 175.197 174.700 0.249 0.000 0.973 84 T CA -1.089 61.111 62.100 0.167 0.000 0.949 84 T CB 0.896 69.894 68.868 0.216 0.000 1.075 84 T HN 0.643 nan 8.240 nan 0.000 0.537 85 K N -0.264 120.242 120.400 0.176 0.000 2.230 85 K HA 0.293 4.616 4.320 0.005 0.000 0.253 85 K C -0.196 176.545 176.600 0.234 0.000 1.008 85 K CA -0.634 55.772 56.287 0.198 0.000 0.910 85 K CB 0.236 32.813 32.500 0.129 0.000 0.994 85 K HN 0.479 nan 8.250 nan 0.000 0.495 86 L N 3.785 125.142 121.223 0.223 0.000 2.369 86 L HA 0.251 4.594 4.340 0.005 0.000 0.279 86 L C -0.422 176.565 176.870 0.194 0.000 1.108 86 L CA 0.260 55.245 54.840 0.242 0.000 0.852 86 L CB -0.000 42.221 42.059 0.270 0.000 1.169 86 L HN 0.407 nan 8.230 nan 0.000 0.452 87 I N 2.063 122.761 120.570 0.214 0.000 2.648 87 I HA 0.948 5.121 4.170 0.005 0.000 0.304 87 I C 0.315 176.523 176.117 0.152 0.000 1.009 87 I CA -0.590 60.812 61.300 0.170 0.000 1.114 87 I CB 1.814 39.928 38.000 0.190 0.000 1.293 87 I HN 0.587 nan 8.210 nan 0.000 0.449 88 G N 1.935 110.733 108.800 -0.005 0.000 2.887 88 G HA2 0.534 4.497 3.960 0.005 0.000 0.277 88 G HA3 0.534 4.497 3.960 0.005 0.000 0.277 88 G C -0.607 173.899 174.900 -0.656 0.000 1.346 88 G CA -0.590 44.344 45.100 -0.276 0.000 1.058 88 G HN 0.921 nan 8.290 nan 0.000 0.535 89 S N -1.475 113.624 115.700 -1.002 0.000 2.560 89 S HA 0.411 4.884 4.470 0.005 0.000 0.284 89 S C 1.399 175.868 174.600 -0.219 0.000 1.327 89 S CA 0.762 58.522 58.200 -0.732 0.000 1.055 89 S CB 0.863 63.852 63.200 -0.352 0.000 0.868 89 S HN 2.501 nan 8.310 nan 0.000 0.506 90 G N 1.398 110.163 108.800 -0.058 0.000 2.184 90 G HA2 -0.241 3.722 3.960 0.005 0.000 0.264 90 G HA3 -0.241 3.722 3.960 0.005 0.000 0.264 90 G C -0.243 174.656 174.900 -0.001 0.000 0.975 90 G CA 0.475 45.570 45.100 -0.010 0.000 0.642 90 G HN 0.844 nan 8.290 nan 0.000 0.536 91 E N 0.263 120.464 120.200 0.001 0.000 2.202 91 E HA 0.611 4.964 4.350 0.005 0.000 0.272 91 E C 0.027 176.669 176.600 0.071 0.000 0.951 91 E CA -0.717 55.700 56.400 0.027 0.000 0.813 91 E CB 1.149 30.860 29.700 0.018 0.000 1.151 91 E HN 0.352 nan 8.360 nan 0.000 0.398 92 K N 1.782 122.212 120.400 0.049 0.000 2.318 92 K HA 0.548 4.871 4.320 0.005 0.000 0.249 92 K C -1.204 175.418 176.600 0.035 0.000 0.942 92 K CA -0.958 55.355 56.287 0.043 0.000 0.808 92 K CB 1.956 34.463 32.500 0.011 0.000 1.189 92 K HN 0.343 nan 8.250 nan 0.000 0.428 93 D N -0.132 120.286 120.400 0.029 0.000 2.753 93 D HA 0.334 4.977 4.640 0.005 0.000 0.224 93 D C -1.483 174.795 176.300 -0.036 0.000 1.213 93 D CA -0.236 53.771 54.000 0.012 0.000 0.833 93 D CB 2.230 43.062 40.800 0.053 0.000 1.607 93 D HN 0.359 nan 8.370 nan 0.000 0.463 94 S N 0.658 116.322 115.700 -0.061 0.000 2.513 94 S HA 0.678 5.151 4.470 0.005 0.000 0.299 94 S C -1.256 173.286 174.600 -0.096 0.000 1.087 94 S CA -0.697 57.433 58.200 -0.116 0.000 1.012 94 S CB 1.803 64.927 63.200 -0.127 0.000 1.044 94 S HN 0.344 nan 8.310 nan 0.000 0.485 95 V N 3.296 123.135 119.914 -0.125 0.000 2.540 95 V HA 0.701 4.824 4.120 0.005 0.000 0.302 95 V C -0.781 175.278 176.094 -0.057 0.000 1.035 95 V CA -0.085 62.183 62.300 -0.052 0.000 0.873 95 V CB 2.024 33.867 31.823 0.035 0.000 0.992 95 V HN 0.905 nan 8.190 nan 0.000 0.428 96 T N 8.036 122.572 114.554 -0.031 0.000 2.797 96 T HA 0.708 5.061 4.350 0.005 0.000 0.279 96 T C -0.782 173.959 174.700 0.068 0.000 0.991 96 T CA -0.080 61.972 62.100 -0.080 0.000 0.979 96 T CB 0.905 69.700 68.868 -0.121 0.000 0.943 96 T HN 0.678 nan 8.240 nan 0.000 0.444 97 F N -0.373 119.587 119.950 0.016 0.000 2.620 97 F HA 0.753 5.281 4.527 0.001 0.000 0.320 97 F C -0.672 175.155 175.800 0.045 0.000 1.069 97 F CA -1.522 56.502 58.000 0.040 0.000 0.953 97 F CB 0.804 39.848 39.000 0.075 0.000 1.322 97 F HN 0.183 nan 8.300 nan 0.000 0.479 98 D N 1.516 122.075 120.400 0.264 0.000 2.348 98 D HA 0.196 4.839 4.640 0.005 0.000 0.253 98 D C 1.089 177.521 176.300 0.220 0.000 1.161 98 D CA -0.058 54.026 54.000 0.141 0.000 0.876 98 D CB 2.024 42.895 40.800 0.117 0.000 1.160 98 D HN 0.490 nan 8.370 nan 0.000 0.459 99 V N 2.423 122.385 119.914 0.080 0.000 3.078 99 V HA -0.193 3.930 4.120 0.005 0.000 0.265 99 V C 2.253 178.407 176.094 0.099 0.000 1.122 99 V CA 1.725 64.085 62.300 0.099 0.000 1.141 99 V CB -0.552 31.273 31.823 0.004 0.000 0.735 99 V HN 0.619 nan 8.190 nan 0.000 0.498 100 S N 0.151 115.903 115.700 0.086 0.000 2.442 100 S HA -0.219 4.254 4.470 0.005 0.000 0.236 100 S C 1.801 176.448 174.600 0.080 0.000 1.007 100 S CA 1.166 59.408 58.200 0.072 0.000 0.965 100 S CB -0.388 62.847 63.200 0.058 0.000 0.773 100 S HN 0.605 nan 8.310 nan 0.000 0.504 101 K N 0.532 120.992 120.400 0.100 0.000 2.365 101 K HA 0.242 4.565 4.320 0.005 0.000 0.199 101 K C 0.113 176.735 176.600 0.035 0.000 1.045 101 K CA 0.347 56.677 56.287 0.071 0.000 0.962 101 K CB -0.178 32.360 32.500 0.064 0.000 0.759 101 K HN 0.430 nan 8.250 nan 0.000 0.469 102 L N 2.349 123.586 121.223 0.023 0.000 2.276 102 L HA 0.205 4.548 4.340 0.005 0.000 0.286 102 L C -0.625 176.324 176.870 0.132 0.000 1.061 102 L CA -0.765 54.060 54.840 -0.026 0.000 0.807 102 L CB 1.110 43.100 42.059 -0.115 0.000 1.177 102 L HN -0.053 nan 8.230 nan 0.000 0.429 103 K N 2.683 123.247 120.400 0.273 0.000 2.234 103 K HA 0.298 4.621 4.320 0.005 0.000 0.277 103 K C -0.291 176.426 176.600 0.194 0.000 1.038 103 K CA -0.588 55.813 56.287 0.189 0.000 0.888 103 K CB 1.230 33.813 32.500 0.140 0.000 1.091 103 K HN 0.369 nan 8.250 nan 0.000 0.467 104 E N 1.457 121.732 120.200 0.125 0.000 2.502 104 E HA -0.014 4.339 4.350 0.005 0.000 0.261 104 E C 0.740 177.386 176.600 0.077 0.000 0.974 104 E CA 1.286 57.746 56.400 0.101 0.000 0.936 104 E CB 0.152 29.891 29.700 0.065 0.000 0.926 104 E HN 0.816 nan 8.360 nan 0.000 0.459 105 G N 3.266 112.104 108.800 0.063 0.000 2.217 105 G HA2 -0.308 3.655 3.960 0.005 0.000 0.246 105 G HA3 -0.308 3.655 3.960 0.005 0.000 0.246 105 G C 0.208 175.096 174.900 -0.019 0.000 0.990 105 G CA 0.425 45.539 45.100 0.023 0.000 0.627 105 G HN 0.600 nan 8.290 nan 0.000 0.522 106 E N 0.502 120.679 120.200 -0.039 0.000 2.319 106 E HA 0.610 4.963 4.350 0.005 0.000 0.268 106 E C 0.194 176.573 176.600 -0.369 0.000 1.050 106 E CA -0.522 55.725 56.400 -0.255 0.000 0.878 106 E CB 0.822 30.277 29.700 -0.408 0.000 1.066 106 E HN 0.312 nan 8.360 nan 0.000 0.406 107 Q N 2.916 122.462 119.800 -0.423 0.000 2.303 107 Q HA 0.281 4.624 4.340 0.005 0.000 0.257 107 Q C -1.934 173.813 176.000 -0.422 0.000 0.941 107 Q CA -0.203 55.428 55.803 -0.288 0.000 0.931 107 Q CB 0.449 29.102 28.738 -0.143 0.000 1.215 107 Q HN 0.517 nan 8.270 nan 0.000 0.437 108 Y N 2.897 123.224 120.300 0.046 0.000 2.446 108 Y HA 0.589 5.143 4.550 0.007 0.000 0.338 108 Y C -0.189 175.756 175.900 0.075 0.000 1.055 108 Y CA -1.059 57.075 58.100 0.057 0.000 1.101 108 Y CB 1.617 40.114 38.460 0.063 0.000 1.221 108 Y HN 0.458 nan 8.280 nan 0.000 0.460 109 M N 3.987 123.731 119.600 0.241 0.000 2.364 109 M HA 0.363 4.846 4.480 0.005 0.000 0.334 109 M C -0.963 175.481 176.300 0.239 0.000 1.107 109 M CA -1.284 54.123 55.300 0.179 0.000 0.988 109 M CB 0.971 33.650 32.600 0.133 0.000 1.673 109 M HN 0.613 nan 8.290 nan 0.000 0.441 110 F N 2.278 122.266 119.950 0.064 0.000 2.470 110 F HA 0.963 5.494 4.527 0.006 0.000 0.329 110 F C -1.018 174.782 175.800 0.000 0.000 1.072 110 F CA -1.229 56.559 58.000 -0.354 0.000 0.989 110 F CB 1.046 39.652 39.000 -0.656 0.000 1.193 110 F HN 0.524 nan 8.300 nan 0.000 0.481 111 F N -0.726 119.203 119.950 -0.036 0.000 2.770 111 F HA 0.475 5.008 4.527 0.009 0.000 0.313 111 F C -1.928 173.981 175.800 0.181 0.000 1.154 111 F CA -1.390 56.658 58.000 0.081 0.000 0.923 111 F CB 0.860 39.836 39.000 -0.041 0.000 1.301 111 F HN 0.553 nan 8.300 nan 0.000 0.449 112 D N 0.305 120.932 120.400 0.378 0.000 2.168 112 D HA 0.404 5.047 4.640 0.005 0.000 0.246 112 D C 0.368 176.865 176.300 0.329 0.000 1.050 112 D CA -0.093 54.109 54.000 0.336 0.000 0.857 112 D CB 2.070 43.052 40.800 0.302 0.000 1.169 112 D HN 0.796 nan 8.370 nan 0.000 0.453 113 T N 0.982 115.700 114.554 0.273 0.000 3.134 113 T HA 0.189 4.542 4.350 0.005 0.000 0.260 113 T C 0.737 175.438 174.700 0.001 0.000 1.027 113 T CA -0.639 61.581 62.100 0.200 0.000 0.913 113 T CB -0.727 68.283 68.868 0.236 0.000 1.046 113 T HN 0.258 nan 8.240 nan 0.000 0.553 114 F N 3.341 123.146 119.950 -0.241 0.000 2.553 114 F HA 0.369 4.897 4.527 0.002 0.000 0.356 114 F C -2.370 173.008 175.800 -0.702 0.000 1.142 114 F CA -2.172 55.404 58.000 -0.706 0.000 1.322 114 F CB 0.542 39.057 39.000 -0.807 0.000 1.126 114 F HN -0.056 nan 8.300 nan 0.000 0.599 115 P HA 0.108 nan 4.420 nan 0.000 0.260 115 P C 0.277 177.484 177.300 -0.156 0.000 1.185 115 P CA 1.846 64.579 63.100 -0.610 0.000 0.763 115 P CB 0.275 31.564 31.700 -0.686 0.000 0.776 116 G N 2.574 111.352 108.800 -0.037 0.000 2.179 116 G HA2 -0.329 3.634 3.960 0.005 0.000 0.260 116 G HA3 -0.329 3.634 3.960 0.005 0.000 0.260 116 G C 1.042 176.067 174.900 0.208 0.000 0.977 116 G CA 0.124 45.273 45.100 0.083 0.000 0.641 116 G HN 0.666 nan 8.290 nan 0.000 0.533 117 H N 0.633 119.731 119.070 0.047 0.000 2.470 117 H HA 0.026 4.585 4.556 0.005 0.000 0.289 117 H C 2.824 178.143 175.328 -0.014 0.000 1.033 117 H CA 1.186 57.259 56.048 0.042 0.000 1.331 117 H CB 0.207 30.035 29.762 0.111 0.000 1.414 117 H HN 0.636 nan 8.280 nan 0.000 0.545 118 S N 0.769 116.547 115.700 0.130 0.000 2.547 118 S HA -0.008 4.465 4.470 0.005 0.000 0.235 118 S C 2.191 176.781 174.600 -0.016 0.000 0.980 118 S CA 0.461 58.696 58.200 0.059 0.000 0.941 118 S CB -0.023 63.206 63.200 0.048 0.000 0.763 118 S HN 0.398 nan 8.310 nan 0.000 0.532 119 A N 0.905 123.715 122.820 -0.017 0.000 2.015 119 A HA 0.215 4.538 4.320 0.005 0.000 0.219 119 A C 2.076 179.628 177.584 -0.053 0.000 1.163 119 A CA 1.369 53.382 52.037 -0.039 0.000 0.646 119 A CB -0.412 18.570 19.000 -0.030 0.000 0.806 119 A HN 0.578 nan 8.150 nan 0.000 0.448 120 L N -1.583 119.597 121.223 -0.072 0.000 2.685 120 L HA 0.308 4.651 4.340 0.005 0.000 0.235 120 L C 0.118 176.900 176.870 -0.148 0.000 1.070 120 L CA 0.447 55.229 54.840 -0.097 0.000 0.888 120 L CB 0.383 42.373 42.059 -0.115 0.000 1.203 120 L HN 0.261 nan 8.230 nan 0.000 0.499 121 E N 1.901 121.969 120.200 -0.220 0.000 2.136 121 E HA 0.319 4.673 4.350 0.005 0.000 0.246 121 E C -0.941 175.568 176.600 -0.151 0.000 1.017 121 E CA -0.200 55.901 56.400 -0.498 0.000 0.883 121 E CB 0.361 29.555 29.700 -0.842 0.000 1.199 121 E HN 0.285 nan 8.360 nan 0.000 0.447 122 K N -0.104 120.299 120.400 0.004 0.000 2.575 122 K HA 0.815 5.138 4.320 0.005 0.000 0.279 122 K C -0.494 175.913 176.600 -0.322 0.000 0.969 122 K CA -1.305 54.934 56.287 -0.080 0.000 0.868 122 K CB 2.037 34.492 32.500 -0.076 0.000 1.457 122 K HN 0.284 nan 8.250 nan 0.000 0.426 123 G N -0.004 108.309 108.800 -0.811 0.000 2.466 123 G HA2 0.400 4.363 3.960 0.005 0.000 0.291 123 G HA3 0.400 4.363 3.960 0.005 0.000 0.291 123 G C -1.725 172.734 174.900 -0.736 0.000 1.460 123 G CA -0.635 43.896 45.100 -0.948 0.000 0.791 123 G HN 0.496 nan 8.290 nan 0.000 0.505 124 T N -0.025 114.450 114.554 -0.132 0.000 2.837 124 T HA 0.648 5.001 4.350 0.005 0.000 0.285 124 T C -0.542 174.401 174.700 0.406 0.000 0.984 124 T CA -0.347 61.821 62.100 0.114 0.000 1.049 124 T CB 0.756 69.683 68.868 0.100 0.000 0.947 124 T HN 0.685 nan 8.240 nan 0.000 0.472 125 L N 4.277 125.745 121.223 0.408 0.000 2.362 125 L HA 0.758 5.101 4.340 0.005 0.000 0.275 125 L C -0.786 176.262 176.870 0.296 0.000 0.998 125 L CA -0.301 54.764 54.840 0.375 0.000 0.820 125 L CB 2.027 44.330 42.059 0.406 0.000 1.270 125 L HN 0.653 nan 8.230 nan 0.000 0.415 126 T N 4.590 119.262 114.554 0.197 0.000 2.876 126 T HA 0.442 4.795 4.350 0.005 0.000 0.289 126 T C -0.944 173.818 174.700 0.103 0.000 1.014 126 T CA -0.506 61.706 62.100 0.186 0.000 0.986 126 T CB 1.902 70.847 68.868 0.128 0.000 1.021 126 T HN 0.469 nan 8.240 nan 0.000 0.458 127 L N 2.777 124.076 121.223 0.126 0.000 2.276 127 L HA 0.717 5.060 4.340 0.005 0.000 0.286 127 L C -0.333 176.567 176.870 0.050 0.000 1.061 127 L CA 0.291 55.163 54.840 0.054 0.000 0.807 127 L CB 0.207 42.311 42.059 0.076 0.000 1.177 127 L HN 0.593 nan 8.230 nan 0.000 0.429 128 K N 0.000 120.413 120.400 0.022 0.000 2.780 128 K HA 0.000 4.323 4.320 0.005 0.000 0.191 128 K CA 0.000 56.302 56.287 0.025 0.000 0.838 128 K CB 0.000 32.515 32.500 0.026 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543