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 1j4s_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASQTITVGSW GGPGGNGWDE GSYTGIRQIE LSYKEAIGSF SVIYDLNGDP DATA SEQUENCE FSGPKHTSKL PYKNVKIELK FPDEFLESVS GYTGPFSALA TPTPVVRSLT DATA SEQUENCE FKTNKGRTFG PYGDEEGTYF NLPIENGLIV GFKGRTGDLL DAIGIHMSL 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 0.000 177.548 177.584 -0.059 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 2 S N 0.894 116.549 115.700 -0.075 0.000 2.632 2 S HA 0.730 5.211 4.470 0.017 0.000 0.271 2 S C 0.014 174.563 174.600 -0.084 0.000 1.260 2 S CA -0.177 57.980 58.200 -0.073 0.000 1.010 2 S CB 0.990 64.146 63.200 -0.074 0.000 0.965 2 S HN 1.049 nan 8.310 nan 0.000 0.534 3 Q N 0.165 119.924 119.800 -0.068 0.000 2.297 3 Q HA 0.735 5.085 4.340 0.017 0.000 0.269 3 Q C -0.809 175.155 176.000 -0.060 0.000 1.051 3 Q CA -1.016 54.748 55.803 -0.064 0.000 0.869 3 Q CB 1.611 30.326 28.738 -0.038 0.000 1.346 3 Q HN 0.816 nan 8.270 nan 0.000 0.457 4 T N -2.290 112.240 114.554 -0.040 0.000 2.883 4 T HA 0.567 4.927 4.350 0.017 0.000 0.296 4 T C -0.136 174.597 174.700 0.054 0.000 1.117 4 T CA -0.890 61.207 62.100 -0.006 0.000 1.006 4 T CB 0.844 69.700 68.868 -0.021 0.000 1.191 4 T HN 0.564 nan 8.240 nan 0.000 0.508 5 I N 2.434 123.033 120.570 0.049 0.000 2.517 5 I HA 0.223 4.403 4.170 0.017 0.000 0.285 5 I C 0.257 176.404 176.117 0.050 0.000 1.106 5 I CA 0.033 61.354 61.300 0.035 0.000 1.402 5 I CB 0.693 38.703 38.000 0.017 0.000 1.399 5 I HN 0.708 nan 8.210 nan 0.000 0.535 6 T N 6.082 120.638 114.554 0.003 0.000 2.771 6 T HA 0.482 4.842 4.350 0.017 0.000 0.281 6 T C -0.223 174.394 174.700 -0.139 0.000 0.982 6 T CA -0.504 61.521 62.100 -0.125 0.000 0.978 6 T CB 1.953 70.706 68.868 -0.193 0.000 0.930 6 T HN 0.177 nan 8.240 nan 0.000 0.447 7 V N 2.674 122.503 119.914 -0.141 0.000 2.628 7 V HA 0.877 5.007 4.120 0.017 0.000 0.306 7 V C 0.634 176.538 176.094 -0.316 0.000 1.045 7 V CA 0.511 62.731 62.300 -0.134 0.000 0.905 7 V CB 1.272 33.112 31.823 0.028 0.000 0.997 7 V HN 1.336 nan 8.190 nan 0.000 0.436 8 G N 3.759 112.207 108.800 -0.587 0.000 2.660 8 G HA2 0.125 4.095 3.960 0.017 0.000 0.247 8 G HA3 0.125 4.095 3.960 0.017 0.000 0.247 8 G C -0.172 174.169 174.900 -0.932 0.000 1.328 8 G CA -0.004 44.337 45.100 -1.264 0.000 0.884 8 G HN 1.764 nan 8.290 nan 0.000 0.531 9 S N -1.066 113.991 115.700 -1.072 0.000 2.760 9 S HA 0.303 4.784 4.470 0.017 0.000 0.157 9 S C -1.025 173.209 174.600 -0.610 0.000 0.650 9 S CA -0.040 57.796 58.200 -0.606 0.000 0.855 9 S CB -0.562 62.383 63.200 -0.426 0.000 1.516 9 S HN 0.977 nan 8.310 nan 0.000 0.483 10 W N 3.406 124.457 121.300 -0.414 0.000 2.387 10 W HA 0.541 5.203 4.660 0.004 0.000 0.310 10 W C 0.851 177.177 176.519 -0.321 0.000 1.181 10 W CA 0.409 57.465 57.345 -0.481 0.000 1.333 10 W CB 0.954 29.767 29.460 -1.077 0.000 1.286 10 W HN 0.902 nan 8.180 nan 0.000 0.455 11 G N 1.541 110.312 108.800 -0.049 0.000 2.512 11 G HA2 0.405 4.376 3.960 0.017 0.000 0.181 11 G HA3 0.405 4.376 3.960 0.017 0.000 0.181 11 G C -0.938 173.959 174.900 -0.005 0.000 1.173 11 G CA -0.130 44.970 45.100 0.001 0.000 0.988 11 G HN 0.551 nan 8.290 nan 0.000 0.485 12 G N -0.962 107.838 108.800 0.000 0.000 2.788 12 G HA2 0.703 4.673 3.960 0.017 0.000 0.293 12 G HA3 0.703 4.673 3.960 0.017 0.000 0.293 12 G C -1.857 173.030 174.900 -0.021 0.000 1.305 12 G CA -0.570 44.531 45.100 0.003 0.000 1.005 12 G HN 0.494 nan 8.290 nan 0.000 0.496 13 P HA 0.155 nan 4.420 nan 0.000 0.249 13 P C 1.066 178.363 177.300 -0.006 0.000 1.229 13 P CA 0.151 63.236 63.100 -0.025 0.000 0.788 13 P CB 0.323 32.009 31.700 -0.023 0.000 1.072 14 G N -0.067 108.742 108.800 0.014 0.000 2.636 14 G HA2 0.412 4.382 3.960 0.017 0.000 0.246 14 G HA3 0.412 4.382 3.960 0.017 0.000 0.246 14 G C 0.484 175.405 174.900 0.036 0.000 1.216 14 G CA 0.413 45.532 45.100 0.031 0.000 0.854 14 G HN 0.469 nan 8.290 nan 0.000 0.572 15 G N 0.093 108.922 108.800 0.048 0.000 2.642 15 G HA2 -0.221 3.749 3.960 0.017 0.000 0.231 15 G HA3 -0.221 3.749 3.960 0.017 0.000 0.231 15 G C -0.241 174.691 174.900 0.055 0.000 1.338 15 G CA -0.056 45.081 45.100 0.062 0.000 0.883 15 G HN 1.010 nan 8.290 nan 0.000 0.570 16 N N 0.790 119.538 118.700 0.081 0.000 2.469 16 N HA 0.526 5.277 4.740 0.017 0.000 0.253 16 N C 0.467 176.033 175.510 0.093 0.000 0.970 16 N CA -0.025 53.075 53.050 0.083 0.000 0.940 16 N CB 1.543 40.092 38.487 0.104 0.000 1.128 16 N HN 0.942 nan 8.380 nan 0.000 0.503 17 G N 1.523 110.345 108.800 0.037 0.000 2.380 17 G HA2 0.180 4.150 3.960 0.017 0.000 0.242 17 G HA3 0.180 4.150 3.960 0.017 0.000 0.242 17 G C -0.717 174.218 174.900 0.057 0.000 1.298 17 G CA -0.160 44.927 45.100 -0.022 0.000 0.878 17 G HN 0.648 nan 8.290 nan 0.000 0.542 18 W N 1.898 123.161 121.300 -0.062 0.000 2.882 18 W HA 0.733 5.404 4.660 0.019 0.000 0.345 18 W C -1.702 174.827 176.519 0.017 0.000 1.125 18 W CA -1.985 55.326 57.345 -0.056 0.000 1.167 18 W CB 1.904 31.208 29.460 -0.260 0.000 1.431 18 W HN 0.425 nan 8.180 nan 0.000 0.543 19 D N 1.307 121.943 120.400 0.394 0.000 2.478 19 D HA 0.162 4.813 4.640 0.017 0.000 0.240 19 D C 0.371 177.009 176.300 0.564 0.000 1.364 19 D CA -0.272 53.936 54.000 0.347 0.000 0.987 19 D CB 1.460 42.371 40.800 0.184 0.000 1.328 19 D HN 0.620 nan 8.370 nan 0.000 0.584 20 E N 1.873 122.525 120.200 0.755 0.000 2.204 20 E HA 0.212 4.572 4.350 0.017 0.000 0.194 20 E C 1.177 177.986 176.600 0.349 0.000 0.989 20 E CA 0.677 57.457 56.400 0.634 0.000 0.824 20 E CB 0.142 30.341 29.700 0.832 0.000 0.756 20 E HN 0.690 nan 8.360 nan 0.000 0.477 21 G N 0.455 109.371 108.800 0.194 0.000 2.549 21 G HA2 -0.163 3.807 3.960 0.017 0.000 0.404 21 G HA3 -0.163 3.807 3.960 0.017 0.000 0.404 21 G C -0.580 174.057 174.900 -0.438 0.000 1.292 21 G CA -0.378 44.595 45.100 -0.213 0.000 0.935 21 G HN 0.146 nan 8.290 nan 0.000 0.512 22 S N -0.480 114.798 115.700 -0.703 0.000 2.593 22 S HA 0.916 5.396 4.470 0.017 0.000 0.297 22 S C -0.747 173.313 174.600 -0.900 0.000 1.112 22 S CA -0.304 57.537 58.200 -0.598 0.000 1.043 22 S CB 1.696 64.624 63.200 -0.453 0.000 1.054 22 S HN 0.638 nan 8.310 nan 0.000 0.516 23 Y N -0.325 119.773 120.300 -0.337 0.000 3.265 23 Y HA 0.400 4.959 4.550 0.016 0.000 0.285 23 Y C 1.694 177.523 175.900 -0.117 0.000 1.889 23 Y CA -0.903 57.023 58.100 -0.289 0.000 1.021 23 Y CB 0.224 38.446 38.460 -0.397 0.000 1.513 23 Y HN 0.524 nan 8.280 nan 0.000 0.543 24 T N -0.403 114.250 114.554 0.165 0.000 3.014 24 T HA 0.485 4.845 4.350 0.017 0.000 0.250 24 T C 0.129 174.982 174.700 0.256 0.000 1.060 24 T CA 0.786 62.981 62.100 0.158 0.000 1.040 24 T CB 0.212 69.177 68.868 0.162 0.000 0.971 24 T HN 0.863 nan 8.240 nan 0.000 0.497 25 G N 0.662 109.653 108.800 0.317 0.000 2.325 25 G HA2 0.457 4.427 3.960 0.017 0.000 0.297 25 G HA3 0.457 4.427 3.960 0.017 0.000 0.297 25 G C -2.237 172.907 174.900 0.407 0.000 1.448 25 G CA -1.020 44.340 45.100 0.432 0.000 0.838 25 G HN 0.053 nan 8.290 nan 0.000 0.579 26 I N 0.794 121.606 120.570 0.403 0.000 2.312 26 I HA 0.499 4.679 4.170 0.017 0.000 0.290 26 I C 1.351 177.587 176.117 0.197 0.000 1.008 26 I CA -0.505 60.954 61.300 0.265 0.000 1.226 26 I CB 1.658 39.822 38.000 0.273 0.000 1.371 26 I HN 0.628 nan 8.210 nan 0.000 0.468 27 R N 3.118 123.614 120.500 -0.006 0.000 2.167 27 R HA 0.256 4.606 4.340 0.017 0.000 0.201 27 R C 0.406 176.653 176.300 -0.088 0.000 1.024 27 R CA 0.266 56.347 56.100 -0.032 0.000 1.053 27 R CB 0.482 30.664 30.300 -0.197 0.000 0.987 27 R HN 0.643 nan 8.270 nan 0.000 0.493 28 Q N 0.424 120.107 119.800 -0.194 0.000 2.391 28 Q HA 0.408 4.758 4.340 0.017 0.000 0.279 28 Q C -1.680 174.095 176.000 -0.375 0.000 1.028 28 Q CA -0.515 55.136 55.803 -0.254 0.000 0.836 28 Q CB 2.068 30.677 28.738 -0.215 0.000 1.414 28 Q HN 0.020 nan 8.270 nan 0.000 0.397 29 I N 1.587 121.885 120.570 -0.453 0.000 2.740 29 I HA 0.488 4.669 4.170 0.017 0.000 0.303 29 I C -0.817 174.988 176.117 -0.520 0.000 1.044 29 I CA -0.690 60.242 61.300 -0.614 0.000 1.064 29 I CB 2.341 39.870 38.000 -0.785 0.000 1.249 29 I HN 0.672 nan 8.210 nan 0.000 0.433 30 E N 5.739 125.609 120.200 -0.551 0.000 2.361 30 E HA 0.473 4.833 4.350 0.017 0.000 0.270 30 E C -1.836 174.552 176.600 -0.353 0.000 0.911 30 E CA -0.513 55.662 56.400 -0.375 0.000 0.818 30 E CB 1.820 31.337 29.700 -0.306 0.000 1.332 30 E HN 0.507 nan 8.360 nan 0.000 0.402 31 L N 1.004 122.088 121.223 -0.232 0.000 2.230 31 L HA 0.824 5.174 4.340 0.017 0.000 0.255 31 L C -0.408 176.484 176.870 0.035 0.000 1.039 31 L CA -0.747 54.057 54.840 -0.061 0.000 0.846 31 L CB 1.700 43.800 42.059 0.068 0.000 1.419 31 L HN 0.363 nan 8.230 nan 0.000 0.435 32 S N -0.974 114.825 115.700 0.165 0.000 2.632 32 S HA 0.942 5.422 4.470 0.017 0.000 0.289 32 S C -1.137 173.652 174.600 0.315 0.000 1.115 32 S CA -0.363 57.940 58.200 0.173 0.000 0.889 32 S CB 1.721 65.020 63.200 0.166 0.000 1.116 32 S HN 1.485 nan 8.310 nan 0.000 0.486 33 Y N -1.541 118.791 120.300 0.054 0.000 2.732 33 Y HA 0.713 5.274 4.550 0.018 0.000 0.342 33 Y C -0.493 174.952 175.900 -0.759 0.000 1.203 33 Y CA -0.840 57.054 58.100 -0.344 0.000 1.092 33 Y CB 0.744 39.149 38.460 -0.091 0.000 1.345 33 Y HN 0.907 nan 8.280 nan 0.000 0.458 34 K N -0.038 119.803 120.400 -0.932 0.000 2.997 34 K HA 0.282 4.612 4.320 0.017 0.000 0.259 34 K C 0.251 176.717 176.600 -0.224 0.000 2.334 34 K CA 0.643 56.618 56.287 -0.519 0.000 1.377 34 K CB 0.188 32.405 32.500 -0.473 0.000 2.602 34 K HN 0.718 nan 8.250 nan 0.000 0.425 35 E N 0.465 120.489 120.200 -0.293 0.000 2.460 35 E HA 0.370 4.730 4.350 0.017 0.000 0.200 35 E C -0.614 175.707 176.600 -0.466 0.000 1.011 35 E CA 0.206 56.460 56.400 -0.244 0.000 0.912 35 E CB 1.786 31.439 29.700 -0.077 0.000 0.953 35 E HN 0.339 nan 8.360 nan 0.000 0.494 36 A N 0.360 122.902 122.820 -0.464 0.000 2.593 36 A HA 0.583 4.913 4.320 0.017 0.000 0.290 36 A C -1.254 176.312 177.584 -0.031 0.000 1.126 36 A CA -0.801 51.063 52.037 -0.288 0.000 0.695 36 A CB 1.050 19.796 19.000 -0.422 0.000 1.290 36 A HN 0.026 nan 8.150 nan 0.000 0.414 37 I N 1.979 122.622 120.570 0.123 0.000 2.396 37 I HA 0.304 4.484 4.170 0.017 0.000 0.289 37 I C 1.198 177.538 176.117 0.371 0.000 1.056 37 I CA 0.535 61.993 61.300 0.263 0.000 1.365 37 I CB 0.185 38.355 38.000 0.283 0.000 1.407 37 I HN 0.832 nan 8.210 nan 0.000 0.509 38 G N 5.415 114.527 108.800 0.520 0.000 2.695 38 G HA2 0.026 3.996 3.960 0.017 0.000 0.219 38 G HA3 0.026 3.996 3.960 0.017 0.000 0.219 38 G C 0.487 175.557 174.900 0.283 0.000 1.295 38 G CA 0.048 45.399 45.100 0.418 0.000 0.882 38 G HN 0.551 nan 8.290 nan 0.000 0.570 39 S N -0.554 115.289 115.700 0.238 0.000 2.617 39 S HA 0.594 5.074 4.470 0.017 0.000 0.269 39 S C -1.279 173.468 174.600 0.245 0.000 1.292 39 S CA -0.138 58.163 58.200 0.169 0.000 1.010 39 S CB 1.306 64.544 63.200 0.063 0.000 0.944 39 S HN 0.300 nan 8.310 nan 0.000 0.536 40 F N 1.974 121.921 119.950 -0.005 0.000 2.991 40 F HA 0.376 4.914 4.527 0.018 0.000 0.355 40 F C -0.824 174.875 175.800 -0.168 0.000 1.262 40 F CA -0.249 57.731 58.000 -0.033 0.000 1.127 40 F CB 0.779 39.843 39.000 0.107 0.000 1.447 40 F HN 0.559 nan 8.300 nan 0.000 0.584 41 S N 4.649 120.047 115.700 -0.504 0.000 2.538 41 S HA 0.834 5.314 4.470 0.017 0.000 0.288 41 S C -1.404 172.842 174.600 -0.590 0.000 1.108 41 S CA -0.883 57.036 58.200 -0.469 0.000 0.971 41 S CB 1.730 64.713 63.200 -0.361 0.000 1.041 41 S HN 0.839 nan 8.310 nan 0.000 0.483 42 V N 3.339 122.938 119.914 -0.526 0.000 2.735 42 V HA 0.603 4.734 4.120 0.017 0.000 0.310 42 V C -1.278 174.439 176.094 -0.628 0.000 1.061 42 V CA -1.222 60.693 62.300 -0.641 0.000 0.913 42 V CB 1.435 32.827 31.823 -0.719 0.000 1.005 42 V HN 0.951 nan 8.190 nan 0.000 0.428 43 I N 7.501 127.763 120.570 -0.514 0.000 2.282 43 I HA 0.297 4.477 4.170 0.017 0.000 0.290 43 I C -0.323 175.568 176.117 -0.377 0.000 1.090 43 I CA -0.111 60.977 61.300 -0.354 0.000 1.231 43 I CB 0.083 37.936 38.000 -0.246 0.000 1.434 43 I HN 0.630 nan 8.210 nan 0.000 0.487 44 Y N 3.622 123.799 120.300 -0.205 0.000 2.258 44 Y HA 0.117 4.677 4.550 0.016 0.000 0.345 44 Y C 0.772 176.534 175.900 -0.231 0.000 1.303 44 Y CA -0.148 57.800 58.100 -0.254 0.000 1.537 44 Y CB 0.459 38.550 38.460 -0.615 0.000 1.383 44 Y HN 0.497 nan 8.280 nan 0.000 0.606 45 D N 0.344 120.729 120.400 -0.026 0.000 2.278 45 D HA 0.407 5.057 4.640 0.017 0.000 0.245 45 D C -1.851 174.449 176.300 -0.000 0.000 1.052 45 D CA -0.510 53.347 54.000 -0.238 0.000 0.834 45 D CB 0.985 41.314 40.800 -0.784 0.000 1.194 45 D HN 0.338 nan 8.370 nan 0.000 0.481 46 L N 4.155 125.406 121.223 0.046 0.000 2.353 46 L HA 0.452 4.803 4.340 0.017 0.000 0.270 46 L C -0.347 176.574 176.870 0.085 0.000 1.003 46 L CA -0.132 54.769 54.840 0.101 0.000 0.862 46 L CB 0.090 42.237 42.059 0.147 0.000 1.221 46 L HN 0.741 nan 8.230 nan 0.000 0.430 47 N N 3.517 122.269 118.700 0.087 0.000 2.753 47 N HA -0.217 4.533 4.740 0.017 0.000 0.251 47 N C 0.868 176.434 175.510 0.092 0.000 1.097 47 N CA 1.206 54.307 53.050 0.085 0.000 0.786 47 N CB -0.975 37.550 38.487 0.063 0.000 1.137 47 N HN 1.103 nan 8.380 nan 0.000 0.566 48 G N -1.582 107.276 108.800 0.097 0.000 2.428 48 G HA2 -0.190 3.780 3.960 0.017 0.000 0.199 48 G HA3 -0.190 3.780 3.960 0.017 0.000 0.199 48 G C -0.450 174.474 174.900 0.040 0.000 1.005 48 G CA 0.056 45.216 45.100 0.100 0.000 0.671 48 G HN 0.426 nan 8.290 nan 0.000 0.485 49 D N 1.663 122.075 120.400 0.021 0.000 2.269 49 D HA 0.616 5.266 4.640 0.017 0.000 0.244 49 D C -2.436 173.851 176.300 -0.022 0.000 0.992 49 D CA -1.503 52.499 54.000 0.004 0.000 0.894 49 D CB 2.550 43.370 40.800 0.034 0.000 1.248 49 D HN 0.019 nan 8.370 nan 0.000 0.468 50 P HA 0.186 nan 4.420 nan 0.000 0.271 50 P C -1.166 176.170 177.300 0.060 0.000 1.218 50 P CA -0.161 62.908 63.100 -0.052 0.000 0.780 50 P CB 0.382 32.034 31.700 -0.080 0.000 0.901 51 F N 1.392 121.290 119.950 -0.086 0.000 2.579 51 F HA 0.315 4.852 4.527 0.018 0.000 0.325 51 F C -0.626 175.127 175.800 -0.078 0.000 1.162 51 F CA -0.512 57.463 58.000 -0.042 0.000 0.946 51 F CB 1.157 40.171 39.000 0.023 0.000 1.211 51 F HN 0.083 nan 8.300 nan 0.000 0.447 52 S N 4.043 119.726 115.700 -0.028 0.000 2.481 52 S HA 0.523 5.003 4.470 0.017 0.000 0.276 52 S C 0.593 175.304 174.600 0.186 0.000 1.247 52 S CA -0.207 57.986 58.200 -0.012 0.000 1.053 52 S CB 0.782 63.903 63.200 -0.131 0.000 0.925 52 S HN 0.949 nan 8.310 nan 0.000 0.491 53 G N 3.315 112.237 108.800 0.203 0.000 2.616 53 G HA2 0.467 4.438 3.960 0.017 0.000 0.268 53 G HA3 0.467 4.438 3.960 0.017 0.000 0.268 53 G C -2.818 172.138 174.900 0.093 0.000 1.213 53 G CA -1.542 43.762 45.100 0.340 0.000 0.926 53 G HN 0.388 nan 8.290 nan 0.000 0.523 54 P HA 0.124 nan 4.420 nan 0.000 0.267 54 P C -0.319 176.683 177.300 -0.496 0.000 1.200 54 P CA -0.016 63.009 63.100 -0.125 0.000 0.772 54 P CB 0.529 32.232 31.700 0.006 0.000 0.855 55 K N 2.496 122.637 120.400 -0.431 0.000 2.234 55 K HA 0.215 4.545 4.320 0.017 0.000 0.282 55 K C -0.179 176.073 176.600 -0.579 0.000 1.039 55 K CA -0.257 55.741 56.287 -0.481 0.000 0.928 55 K CB 0.603 32.954 32.500 -0.248 0.000 1.039 55 K HN 0.582 nan 8.250 nan 0.000 0.470 56 H N 1.348 120.258 119.070 -0.265 0.000 2.539 56 H HA 0.108 4.675 4.556 0.017 0.000 0.247 56 H C 0.267 175.515 175.328 -0.134 0.000 1.363 56 H CA -0.360 55.514 56.048 -0.289 0.000 1.371 56 H CB 0.686 30.047 29.762 -0.669 0.000 1.438 56 H HN 0.465 nan 8.280 nan 0.000 0.523 57 T N 1.185 115.732 114.554 -0.012 0.000 2.874 57 T HA 0.388 4.749 4.350 0.017 0.000 0.281 57 T C 0.194 174.909 174.700 0.025 0.000 0.994 57 T CA -0.512 61.585 62.100 -0.005 0.000 1.015 57 T CB 0.974 69.818 68.868 -0.040 0.000 1.028 57 T HN 0.520 nan 8.240 nan 0.000 0.523 58 S N 1.610 117.316 115.700 0.009 0.000 2.571 58 S HA 0.405 4.885 4.470 0.017 0.000 0.284 58 S C 0.607 175.168 174.600 -0.064 0.000 1.128 58 S CA -0.806 57.388 58.200 -0.009 0.000 0.970 58 S CB 1.576 64.782 63.200 0.009 0.000 1.039 58 S HN 0.799 nan 8.310 nan 0.000 0.485 59 K N 2.237 122.598 120.400 -0.066 0.000 2.283 59 K HA 0.106 4.436 4.320 0.017 0.000 0.202 59 K C 0.242 176.758 176.600 -0.141 0.000 1.048 59 K CA 0.613 56.853 56.287 -0.078 0.000 0.948 59 K CB -0.183 32.286 32.500 -0.051 0.000 0.742 59 K HN 0.491 nan 8.250 nan 0.000 0.458 60 L N 2.531 123.606 121.223 -0.246 0.000 2.615 60 L HA 0.027 4.378 4.340 0.017 0.000 0.271 60 L C -2.153 174.454 176.870 -0.439 0.000 1.183 60 L CA -1.232 53.356 54.840 -0.421 0.000 0.933 60 L CB -0.388 41.218 42.059 -0.755 0.000 1.199 60 L HN -0.153 nan 8.230 nan 0.000 0.487 61 P HA -0.006 nan 4.420 nan 0.000 0.245 61 P C -0.677 176.671 177.300 0.081 0.000 1.347 61 P CA 0.626 63.696 63.100 -0.050 0.000 1.314 61 P CB -0.199 31.498 31.700 -0.006 0.000 1.679 62 Y N 1.134 121.402 120.300 -0.055 0.000 2.596 62 Y HA 0.546 5.106 4.550 0.017 0.000 0.326 62 Y C 1.354 177.129 175.900 -0.210 0.000 1.167 62 Y CA -1.878 56.149 58.100 -0.122 0.000 1.246 62 Y CB 0.233 38.634 38.460 -0.099 0.000 1.347 62 Y HN -0.076 nan 8.280 nan 0.000 0.515 63 K N 0.734 120.965 120.400 -0.282 0.000 2.276 63 K HA 0.296 4.626 4.320 0.017 0.000 0.259 63 K C -0.469 175.969 176.600 -0.271 0.000 1.001 63 K CA -0.295 55.754 56.287 -0.396 0.000 0.927 63 K CB -0.076 31.914 32.500 -0.849 0.000 0.969 63 K HN 0.639 nan 8.250 nan 0.000 0.490 64 N N 0.421 119.042 118.700 -0.131 0.000 2.531 64 N HA 0.381 5.132 4.740 0.017 0.000 0.268 64 N C -1.109 174.374 175.510 -0.046 0.000 1.023 64 N CA -0.489 52.522 53.050 -0.066 0.000 0.896 64 N CB 1.420 39.876 38.487 -0.052 0.000 1.233 64 N HN 0.444 nan 8.380 nan 0.000 0.512 65 V N 1.167 121.036 119.914 -0.074 0.000 2.973 65 V HA 0.570 4.701 4.120 0.017 0.000 0.314 65 V C 0.328 176.340 176.094 -0.137 0.000 1.066 65 V CA -0.815 61.410 62.300 -0.125 0.000 1.021 65 V CB 1.592 33.169 31.823 -0.409 0.000 1.076 65 V HN 0.462 nan 8.190 nan 0.000 0.462 66 K N 1.878 122.219 120.400 -0.097 0.000 2.656 66 K HA 0.563 4.893 4.320 0.017 0.000 0.241 66 K C -1.409 175.124 176.600 -0.110 0.000 0.967 66 K CA -0.426 55.789 56.287 -0.119 0.000 0.946 66 K CB 1.128 33.581 32.500 -0.078 0.000 1.164 66 K HN 0.700 nan 8.250 nan 0.000 0.459 67 I N 5.597 126.029 120.570 -0.230 0.000 2.281 67 I HA 0.087 4.267 4.170 0.017 0.000 0.293 67 I C 0.116 176.041 176.117 -0.321 0.000 1.085 67 I CA -0.239 60.850 61.300 -0.351 0.000 1.257 67 I CB 0.587 38.191 38.000 -0.660 0.000 1.430 67 I HN 0.474 nan 8.210 nan 0.000 0.489 68 E N 7.368 127.480 120.200 -0.147 0.000 2.092 68 E HA 0.408 4.768 4.350 0.017 0.000 0.271 68 E C -0.992 175.598 176.600 -0.017 0.000 0.919 68 E CA -0.905 55.441 56.400 -0.091 0.000 0.760 68 E CB 1.977 31.657 29.700 -0.035 0.000 1.106 68 E HN 0.254 nan 8.360 nan 0.000 0.408 69 L N 2.127 123.330 121.223 -0.033 0.000 2.439 69 L HA 0.288 4.638 4.340 0.017 0.000 0.261 69 L C 0.919 177.859 176.870 0.117 0.000 1.153 69 L CA -0.206 54.672 54.840 0.063 0.000 0.808 69 L CB 0.188 42.286 42.059 0.065 0.000 1.126 69 L HN 0.751 nan 8.230 nan 0.000 0.460 70 K N 1.904 122.379 120.400 0.124 0.000 2.222 70 K HA 0.087 4.418 4.320 0.017 0.000 0.243 70 K C 0.886 177.575 176.600 0.148 0.000 1.160 70 K CA -0.365 55.997 56.287 0.126 0.000 1.090 70 K CB -1.405 31.147 32.500 0.086 0.000 1.694 70 K HN 0.577 nan 8.250 nan 0.000 0.361 71 F N 2.149 122.141 119.950 0.070 0.000 2.090 71 F HA -0.342 4.195 4.527 0.017 0.000 0.288 71 F C -1.102 174.775 175.800 0.128 0.000 1.031 71 F CA 3.479 61.536 58.000 0.095 0.000 1.315 71 F CB -0.470 38.571 39.000 0.068 0.000 1.043 71 F HN 0.465 nan 8.300 nan 0.000 0.496 72 P HA 0.118 nan 4.420 nan 0.000 0.219 72 P C 0.802 178.021 177.300 -0.135 0.000 1.129 72 P CA 1.085 63.861 63.100 -0.540 0.000 0.910 72 P CB 0.211 31.706 31.700 -0.340 0.000 0.853 73 D N -0.676 119.709 120.400 -0.025 0.000 2.317 73 D HA -0.014 4.636 4.640 0.017 0.000 0.211 73 D C 0.574 176.908 176.300 0.057 0.000 0.966 73 D CA 0.810 54.840 54.000 0.050 0.000 0.876 73 D CB 0.291 41.107 40.800 0.026 0.000 0.927 73 D HN 0.237 nan 8.370 nan 0.000 0.519 74 E N 0.097 120.327 120.200 0.050 0.000 2.234 74 E HA 0.413 4.773 4.350 0.017 0.000 0.266 74 E C -1.366 175.288 176.600 0.090 0.000 0.877 74 E CA -0.752 55.628 56.400 -0.034 0.000 0.758 74 E CB 1.029 30.730 29.700 0.001 0.000 1.170 74 E HN -0.021 nan 8.360 nan 0.000 0.415 75 F N 1.489 121.471 119.950 0.053 0.000 2.626 75 F HA 0.484 5.020 4.527 0.015 0.000 0.311 75 F C -1.354 174.511 175.800 0.109 0.000 1.088 75 F CA -1.527 56.520 58.000 0.078 0.000 0.949 75 F CB 0.369 39.399 39.000 0.049 0.000 1.322 75 F HN 0.147 nan 8.300 nan 0.000 0.461 76 L N 1.893 123.290 121.223 0.290 0.000 2.485 76 L HA 0.117 4.467 4.340 0.017 0.000 0.275 76 L C 1.219 178.244 176.870 0.258 0.000 1.207 76 L CA 0.696 55.683 54.840 0.246 0.000 0.855 76 L CB 0.282 42.528 42.059 0.312 0.000 1.114 76 L HN 1.060 nan 8.230 nan 0.000 0.485 77 E N 0.694 120.995 120.200 0.167 0.000 2.572 77 E HA 0.118 4.479 4.350 0.017 0.000 0.220 77 E C -0.380 176.303 176.600 0.139 0.000 0.945 77 E CA 0.283 56.771 56.400 0.147 0.000 1.070 77 E CB 0.790 30.514 29.700 0.040 0.000 1.090 77 E HN 0.604 nan 8.360 nan 0.000 0.506 78 S N -0.597 115.197 115.700 0.156 0.000 2.606 78 S HA 0.385 4.865 4.470 0.017 0.000 0.290 78 S C -1.481 173.192 174.600 0.121 0.000 1.103 78 S CA -0.789 57.474 58.200 0.105 0.000 0.870 78 S CB 1.623 64.854 63.200 0.052 0.000 1.077 78 S HN -0.043 nan 8.310 nan 0.000 0.448 79 V N 2.990 122.935 119.914 0.051 0.000 2.656 79 V HA 0.933 5.064 4.120 0.017 0.000 0.307 79 V C -0.079 175.892 176.094 -0.205 0.000 1.051 79 V CA 0.089 62.393 62.300 0.007 0.000 0.893 79 V CB 1.813 33.758 31.823 0.204 0.000 0.999 79 V HN 1.369 nan 8.190 nan 0.000 0.426 80 S N 2.050 117.489 115.700 -0.435 0.000 2.651 80 S HA 0.927 5.407 4.470 0.017 0.000 0.279 80 S C 0.009 173.919 174.600 -1.149 0.000 1.148 80 S CA -0.003 57.695 58.200 -0.837 0.000 0.837 80 S CB 2.275 65.225 63.200 -0.417 0.000 1.138 80 S HN 1.698 nan 8.310 nan 0.000 0.478 81 G N -0.254 107.591 108.800 -1.591 0.000 4.726 81 G HA2 0.277 4.247 3.960 0.017 0.000 0.222 81 G HA3 0.277 4.247 3.960 0.017 0.000 0.222 81 G C -0.635 174.024 174.900 -0.402 0.000 0.744 81 G CA -0.359 44.191 45.100 -0.916 0.000 1.166 81 G HN 1.003 nan 8.290 nan 0.000 0.755 82 Y N 0.027 120.282 120.300 -0.076 0.000 2.570 82 Y HA -0.194 4.368 4.550 0.020 0.000 0.061 82 Y C 0.580 176.586 175.900 0.176 0.000 1.748 82 Y CA 1.230 59.394 58.100 0.105 0.000 1.369 82 Y CB -1.161 37.319 38.460 0.032 0.000 2.015 82 Y HN 0.148 nan 8.280 nan 0.000 0.265 83 T N 3.063 117.806 114.554 0.316 0.000 2.791 83 T HA 0.737 5.097 4.350 0.017 0.000 0.288 83 T C 0.475 175.309 174.700 0.223 0.000 0.999 83 T CA -0.175 62.085 62.100 0.266 0.000 0.952 83 T CB 1.502 70.524 68.868 0.256 0.000 0.938 83 T HN 0.992 nan 8.240 nan 0.000 0.444 84 G N 3.754 112.666 108.800 0.187 0.000 2.660 84 G HA2 0.688 4.658 3.960 0.017 0.000 0.290 84 G HA3 0.688 4.658 3.960 0.017 0.000 0.290 84 G C -3.337 171.662 174.900 0.165 0.000 1.432 84 G CA -1.378 43.822 45.100 0.166 0.000 0.807 84 G HN 0.343 nan 8.290 nan 0.000 0.485 85 P HA 0.429 nan 4.420 nan 0.000 0.275 85 P C -1.119 176.360 177.300 0.297 0.000 1.270 85 P CA -0.290 62.922 63.100 0.187 0.000 0.791 85 P CB 0.533 32.315 31.700 0.137 0.000 1.089 86 F N 0.040 120.036 119.950 0.078 0.000 2.810 86 F HA 0.308 4.845 4.527 0.017 0.000 0.373 86 F C -0.744 175.097 175.800 0.069 0.000 1.174 86 F CA -0.806 57.243 58.000 0.081 0.000 1.141 86 F CB 0.120 39.183 39.000 0.104 0.000 1.420 86 F HN 0.005 nan 8.300 nan 0.000 0.518 87 S N 4.426 120.077 115.700 -0.083 0.000 2.414 87 S HA 0.624 5.104 4.470 0.017 0.000 0.290 87 S C 0.715 175.065 174.600 -0.416 0.000 1.160 87 S CA 0.711 58.807 58.200 -0.172 0.000 1.069 87 S CB 0.735 63.898 63.200 -0.060 0.000 1.012 87 S HN 0.983 nan 8.310 nan 0.000 0.510 88 A N 1.962 124.505 122.820 -0.462 0.000 3.466 88 A HA 0.082 4.413 4.320 0.017 0.000 0.210 88 A C 1.270 178.641 177.584 -0.354 0.000 1.470 88 A CA 0.208 51.961 52.037 -0.475 0.000 1.225 88 A CB -1.284 17.228 19.000 -0.815 0.000 0.828 88 A HN 1.126 nan 8.150 nan 0.000 0.401 89 L N -0.421 120.565 121.223 -0.394 0.000 2.627 89 L HA 0.738 5.088 4.340 0.017 0.000 0.233 89 L C 1.884 178.720 176.870 -0.057 0.000 1.144 89 L CA 1.675 56.458 54.840 -0.095 0.000 0.892 89 L CB -1.937 40.180 42.059 0.096 0.000 1.039 89 L HN 2.390 nan 8.230 nan 0.000 0.442 90 A N -0.742 122.020 122.820 -0.097 0.000 2.783 90 A HA -0.167 4.163 4.320 0.017 0.000 0.292 90 A C 0.808 178.388 177.584 -0.007 0.000 1.495 90 A CA 1.081 53.090 52.037 -0.047 0.000 0.787 90 A CB -2.423 16.559 19.000 -0.031 0.000 1.017 90 A HN 1.802 nan 8.150 nan 0.000 0.516 91 T N -1.198 113.363 114.554 0.011 0.000 2.794 91 T HA 0.592 4.952 4.350 0.017 0.000 0.280 91 T C -0.814 173.919 174.700 0.055 0.000 0.987 91 T CA -1.230 60.900 62.100 0.051 0.000 0.993 91 T CB 1.051 69.978 68.868 0.099 0.000 0.939 91 T HN 0.132 nan 8.240 nan 0.000 0.449 92 P HA 0.082 nan 4.420 nan 0.000 0.217 92 P C 0.668 178.004 177.300 0.061 0.000 1.154 92 P CA 0.475 63.603 63.100 0.046 0.000 0.841 92 P CB -0.155 31.566 31.700 0.035 0.000 0.788 93 T N 1.144 115.737 114.554 0.065 0.000 2.930 93 T HA 0.188 4.549 4.350 0.017 0.000 0.306 93 T C -2.459 172.298 174.700 0.095 0.000 1.045 93 T CA -1.740 60.401 62.100 0.069 0.000 1.134 93 T CB -0.253 68.650 68.868 0.058 0.000 0.961 93 T HN -0.187 nan 8.240 nan 0.000 0.545 94 P HA 0.235 nan 4.420 nan 0.000 0.266 94 P C -0.861 176.507 177.300 0.114 0.000 1.195 94 P CA -0.242 62.922 63.100 0.107 0.000 0.768 94 P CB 0.594 32.346 31.700 0.088 0.000 0.838 95 V N 2.978 122.974 119.914 0.138 0.000 3.126 95 V HA 0.344 4.474 4.120 0.017 0.000 0.314 95 V C -0.201 175.975 176.094 0.136 0.000 1.138 95 V CA -0.951 61.431 62.300 0.137 0.000 1.034 95 V CB 2.582 34.505 31.823 0.168 0.000 1.075 95 V HN 0.361 nan 8.190 nan 0.000 0.442 96 V N 3.659 123.655 119.914 0.138 0.000 2.313 96 V HA 0.342 4.472 4.120 0.017 0.000 0.252 96 V C 1.353 177.523 176.094 0.126 0.000 1.112 96 V CA -0.102 62.301 62.300 0.171 0.000 0.984 96 V CB 0.258 32.203 31.823 0.204 0.000 1.157 96 V HN 0.834 nan 8.190 nan 0.000 0.493 97 R N 3.060 123.621 120.500 0.101 0.000 2.083 97 R HA 0.018 4.368 4.340 0.017 0.000 0.237 97 R C 1.212 177.522 176.300 0.017 0.000 1.137 97 R CA 1.391 57.495 56.100 0.006 0.000 0.951 97 R CB -0.504 29.811 30.300 0.025 0.000 0.851 97 R HN 0.699 nan 8.270 nan 0.000 0.434 98 S N -0.999 114.752 115.700 0.084 0.000 2.751 98 S HA 0.696 5.176 4.470 0.017 0.000 0.310 98 S C -1.619 172.989 174.600 0.014 0.000 1.128 98 S CA -0.649 57.573 58.200 0.036 0.000 0.931 98 S CB 0.978 64.222 63.200 0.072 0.000 1.177 98 S HN 0.036 nan 8.310 nan 0.000 0.530 99 L N 1.884 123.063 121.223 -0.073 0.000 2.982 99 L HA 0.438 4.788 4.340 0.017 0.000 0.262 99 L C -0.961 175.735 176.870 -0.290 0.000 0.932 99 L CA 0.154 54.887 54.840 -0.179 0.000 1.058 99 L CB 1.342 43.386 42.059 -0.024 0.000 1.665 99 L HN 0.776 nan 8.230 nan 0.000 0.499 100 T N 2.941 117.230 114.554 -0.441 0.000 2.861 100 T HA 0.792 5.152 4.350 0.017 0.000 0.287 100 T C -1.231 173.216 174.700 -0.421 0.000 1.003 100 T CA -0.205 61.687 62.100 -0.346 0.000 0.977 100 T CB 0.685 69.418 68.868 -0.224 0.000 0.996 100 T HN 0.211 nan 8.240 nan 0.000 0.448 101 F N 2.965 122.999 119.950 0.141 0.000 2.427 101 F HA 0.609 5.147 4.527 0.019 0.000 0.348 101 F C 0.458 176.394 175.800 0.226 0.000 1.125 101 F CA -0.962 57.158 58.000 0.201 0.000 0.989 101 F CB 2.011 41.155 39.000 0.240 0.000 1.165 101 F HN 0.456 nan 8.300 nan 0.000 0.442 102 K N 1.105 121.694 120.400 0.315 0.000 2.098 102 K HA 0.669 5.000 4.320 0.017 0.000 0.258 102 K C -0.216 176.514 176.600 0.216 0.000 0.973 102 K CA -0.344 56.070 56.287 0.212 0.000 0.898 102 K CB 1.525 34.086 32.500 0.102 0.000 1.057 102 K HN 0.595 nan 8.250 nan 0.000 0.447 103 T N 0.583 115.225 114.554 0.146 0.000 2.942 103 T HA 0.129 4.489 4.350 0.017 0.000 0.289 103 T C 0.811 175.462 174.700 -0.083 0.000 1.044 103 T CA -0.693 61.446 62.100 0.064 0.000 1.023 103 T CB 0.950 69.905 68.868 0.146 0.000 1.123 103 T HN 0.789 nan 8.240 nan 0.000 0.512 104 N N 0.723 119.249 118.700 -0.290 0.000 2.457 104 N HA -0.011 4.739 4.740 0.017 0.000 0.180 104 N C 1.316 176.697 175.510 -0.216 0.000 1.050 104 N CA 0.801 53.646 53.050 -0.342 0.000 0.906 104 N CB 0.114 38.116 38.487 -0.808 0.000 0.968 104 N HN 0.158 nan 8.380 nan 0.000 0.445 105 K N -0.943 119.353 120.400 -0.173 0.000 2.418 105 K HA 0.255 4.585 4.320 0.017 0.000 0.195 105 K C 1.140 177.705 176.600 -0.057 0.000 1.035 105 K CA 0.725 56.956 56.287 -0.093 0.000 1.003 105 K CB 0.122 32.585 32.500 -0.062 0.000 0.793 105 K HN 0.443 nan 8.250 nan 0.000 0.494 106 G N 0.035 108.804 108.800 -0.051 0.000 2.391 106 G HA2 -0.235 3.735 3.960 0.017 0.000 0.204 106 G HA3 -0.235 3.735 3.960 0.017 0.000 0.204 106 G C -0.344 174.523 174.900 -0.054 0.000 1.012 106 G CA -0.341 44.732 45.100 -0.044 0.000 0.651 106 G HN 0.231 nan 8.290 nan 0.000 0.494 107 R N 1.495 121.958 120.500 -0.063 0.000 2.522 107 R HA 0.460 4.810 4.340 0.017 0.000 0.284 107 R C 0.209 176.431 176.300 -0.130 0.000 1.032 107 R CA 1.051 57.059 56.100 -0.153 0.000 1.049 107 R CB 0.664 30.834 30.300 -0.218 0.000 0.956 107 R HN 0.264 nan 8.270 nan 0.000 0.422 108 T N 2.911 117.348 114.554 -0.195 0.000 2.842 108 T HA 0.307 4.668 4.350 0.017 0.000 0.308 108 T C -0.525 174.067 174.700 -0.179 0.000 1.041 108 T CA -0.797 61.254 62.100 -0.082 0.000 0.964 108 T CB 0.193 69.023 68.868 -0.064 0.000 0.972 108 T HN 0.345 nan 8.240 nan 0.000 0.460 109 F N 4.444 124.440 119.950 0.076 0.000 2.651 109 F HA 0.379 4.916 4.527 0.016 0.000 0.347 109 F C 1.815 177.529 175.800 -0.142 0.000 1.284 109 F CA -0.256 57.801 58.000 0.096 0.000 1.175 109 F CB -0.421 38.771 39.000 0.321 0.000 1.542 109 F HN 0.833 nan 8.300 nan 0.000 0.661 110 G N 4.011 112.685 108.800 -0.210 0.000 2.905 110 G HA2 -0.039 3.931 3.960 0.017 0.000 0.233 110 G HA3 -0.039 3.931 3.960 0.017 0.000 0.233 110 G C -2.238 172.280 174.900 -0.638 0.000 1.243 110 G CA -1.091 43.809 45.100 -0.334 0.000 0.856 110 G HN 0.357 nan 8.290 nan 0.000 0.594 111 P HA -0.066 nan 4.420 nan 0.000 0.259 111 P C -1.188 175.708 177.300 -0.672 0.000 1.163 111 P CA 0.808 63.621 63.100 -0.478 0.000 0.760 111 P CB 0.074 31.608 31.700 -0.277 0.000 0.762 112 Y N 2.366 122.451 120.300 -0.358 0.000 2.328 112 Y HA 0.580 5.140 4.550 0.017 0.000 0.336 112 Y C 1.253 176.853 175.900 -0.500 0.000 0.960 112 Y CA 0.103 57.717 58.100 -0.809 0.000 1.134 112 Y CB 1.544 39.603 38.460 -0.669 0.000 1.166 112 Y HN 0.875 nan 8.280 nan 0.000 0.464 113 G N 2.537 111.180 108.800 -0.261 0.000 2.663 113 G HA2 -0.122 3.848 3.960 0.017 0.000 0.686 113 G HA3 -0.122 3.848 3.960 0.017 0.000 0.686 113 G C -1.531 173.323 174.900 -0.077 0.000 1.288 113 G CA -1.253 43.822 45.100 -0.042 0.000 0.836 113 G HN 0.466 nan 8.290 nan 0.000 0.584 114 D N 0.079 120.429 120.400 -0.083 0.000 2.304 114 D HA 0.441 5.091 4.640 0.017 0.000 0.247 114 D C 0.833 177.056 176.300 -0.128 0.000 1.089 114 D CA -0.219 53.724 54.000 -0.095 0.000 0.910 114 D CB 1.299 42.052 40.800 -0.078 0.000 1.199 114 D HN 0.514 nan 8.370 nan 0.000 0.426 115 E N 0.758 120.833 120.200 -0.208 0.000 2.773 115 E HA 0.020 4.381 4.350 0.017 0.000 0.302 115 E C -0.585 175.639 176.600 -0.627 0.000 1.574 115 E CA 0.078 56.232 56.400 -0.411 0.000 1.775 115 E CB -0.213 29.234 29.700 -0.422 0.000 1.413 115 E HN 0.318 nan 8.360 nan 0.000 0.471 116 E N -0.379 119.617 120.200 -0.341 0.000 2.212 116 E HA 0.614 4.974 4.350 0.017 0.000 0.268 116 E C 0.068 176.664 176.600 -0.006 0.000 0.902 116 E CA -0.159 56.106 56.400 -0.225 0.000 0.779 116 E CB 1.024 30.677 29.700 -0.079 0.000 1.172 116 E HN 0.342 nan 8.360 nan 0.000 0.409 117 G N 1.334 110.180 108.800 0.077 0.000 2.447 117 G HA2 -0.191 3.779 3.960 0.017 0.000 0.220 117 G HA3 -0.191 3.779 3.960 0.017 0.000 0.220 117 G C -0.292 174.853 174.900 0.409 0.000 1.261 117 G CA -0.407 44.831 45.100 0.230 0.000 1.000 117 G HN 0.643 nan 8.290 nan 0.000 0.515 118 T N -0.882 113.871 114.554 0.330 0.000 2.910 118 T HA 0.525 4.885 4.350 0.017 0.000 0.293 118 T C -0.091 174.721 174.700 0.187 0.000 1.015 118 T CA 0.068 62.341 62.100 0.288 0.000 1.094 118 T CB 0.768 69.746 68.868 0.185 0.000 0.968 118 T HN 1.230 nan 8.240 nan 0.000 0.521 119 Y N 4.775 124.953 120.300 -0.204 0.000 2.320 119 Y HA 0.574 5.132 4.550 0.014 0.000 0.324 119 Y C -0.613 175.102 175.900 -0.308 0.000 1.190 119 Y CA -1.915 55.737 58.100 -0.747 0.000 1.215 119 Y CB 0.685 38.734 38.460 -0.684 0.000 1.221 119 Y HN 0.681 nan 8.280 nan 0.000 0.486 120 F N 3.074 122.416 119.950 -1.014 0.000 2.599 120 F HA 0.631 5.164 4.527 0.010 0.000 0.311 120 F C -1.776 173.268 175.800 -1.260 0.000 1.076 120 F CA -1.345 56.098 58.000 -0.928 0.000 0.937 120 F CB 1.673 40.173 39.000 -0.834 0.000 1.282 120 F HN 0.397 nan 8.300 nan 0.000 0.460 121 N N 3.024 121.298 118.700 -0.709 0.000 2.572 121 N HA 0.383 5.133 4.740 0.017 0.000 0.287 121 N C -2.495 172.814 175.510 -0.336 0.000 1.136 121 N CA -0.413 52.263 53.050 -0.624 0.000 0.900 121 N CB 1.578 39.697 38.487 -0.614 0.000 1.484 121 N HN 0.888 nan 8.380 nan 0.000 0.526 122 L N 5.949 126.999 121.223 -0.287 0.000 2.287 122 L HA 0.707 5.057 4.340 0.017 0.000 0.280 122 L C -2.560 174.273 176.870 -0.061 0.000 1.055 122 L CA -1.685 53.058 54.840 -0.161 0.000 0.863 122 L CB 0.676 42.621 42.059 -0.191 0.000 1.245 122 L HN 0.444 nan 8.230 nan 0.000 0.432 123 P HA 0.453 nan 4.420 nan 0.000 0.299 123 P C -1.150 176.174 177.300 0.041 0.000 1.323 123 P CA -0.494 62.610 63.100 0.007 0.000 0.896 123 P CB 2.007 33.705 31.700 -0.004 0.000 1.081 124 I N 1.144 121.756 120.570 0.070 0.000 2.474 124 I HA 0.379 4.559 4.170 0.017 0.000 0.294 124 I C 0.960 177.132 176.117 0.090 0.000 1.005 124 I CA -0.728 60.623 61.300 0.086 0.000 1.113 124 I CB 2.555 40.627 38.000 0.120 0.000 1.289 124 I HN 0.336 nan 8.210 nan 0.000 0.436 125 E N 2.488 122.733 120.200 0.075 0.000 2.290 125 E HA 0.075 4.436 4.350 0.017 0.000 0.199 125 E C -0.127 176.519 176.600 0.077 0.000 0.912 125 E CA 0.368 56.811 56.400 0.071 0.000 0.924 125 E CB 0.666 30.395 29.700 0.049 0.000 0.901 125 E HN 0.630 nan 8.360 nan 0.000 0.487 126 N N -0.476 118.261 118.700 0.062 0.000 2.455 126 N HA 0.398 5.148 4.740 0.017 0.000 0.285 126 N C -0.925 174.599 175.510 0.023 0.000 1.080 126 N CA 0.441 53.514 53.050 0.040 0.000 0.932 126 N CB 1.903 40.404 38.487 0.022 0.000 1.610 126 N HN 0.184 nan 8.380 nan 0.000 0.493 127 G N 0.774 109.567 108.800 -0.011 0.000 2.353 127 G HA2 0.236 4.206 3.960 0.017 0.000 0.424 127 G HA3 0.236 4.206 3.960 0.017 0.000 0.424 127 G C -2.546 172.328 174.900 -0.043 0.000 1.320 127 G CA -0.889 44.198 45.100 -0.021 0.000 0.995 127 G HN 0.438 nan 8.290 nan 0.000 0.580 128 L N 0.225 121.431 121.223 -0.029 0.000 2.436 128 L HA 0.592 4.942 4.340 0.017 0.000 0.268 128 L C 0.456 177.354 176.870 0.046 0.000 0.974 128 L CA -0.891 53.938 54.840 -0.018 0.000 0.826 128 L CB 1.498 43.514 42.059 -0.072 0.000 1.291 128 L HN 0.662 nan 8.230 nan 0.000 0.406 129 I N 3.089 123.712 120.570 0.088 0.000 2.533 129 I HA 0.085 4.265 4.170 0.017 0.000 0.284 129 I C 0.917 177.082 176.117 0.080 0.000 1.109 129 I CA 0.294 61.624 61.300 0.050 0.000 1.412 129 I CB 1.163 39.180 38.000 0.027 0.000 1.396 129 I HN 0.295 nan 8.210 nan 0.000 0.543 130 V N 5.553 125.516 119.914 0.082 0.000 3.330 130 V HA 0.496 4.626 4.120 0.017 0.000 0.309 130 V C 0.340 176.529 176.094 0.159 0.000 1.481 130 V CA 0.411 62.786 62.300 0.125 0.000 1.068 130 V CB 0.545 32.408 31.823 0.066 0.000 0.935 130 V HN 0.951 nan 8.190 nan 0.000 0.453 131 G N -0.466 108.440 108.800 0.176 0.000 2.429 131 G HA2 0.412 4.382 3.960 0.017 0.000 0.300 131 G HA3 0.412 4.382 3.960 0.017 0.000 0.300 131 G C -1.678 173.385 174.900 0.271 0.000 1.598 131 G CA -0.548 44.742 45.100 0.317 0.000 0.863 131 G HN -0.079 nan 8.290 nan 0.000 0.614 132 F N 0.809 121.171 119.950 0.686 0.000 2.450 132 F HA 0.771 5.308 4.527 0.016 0.000 0.332 132 F C 0.535 176.638 175.800 0.506 0.000 1.093 132 F CA -0.544 57.800 58.000 0.574 0.000 1.003 132 F CB 2.662 42.131 39.000 0.782 0.000 1.151 132 F HN 0.562 nan 8.300 nan 0.000 0.474 133 K N 1.556 122.125 120.400 0.282 0.000 2.435 133 K HA 0.903 5.233 4.320 0.017 0.000 0.251 133 K C -0.613 175.558 176.600 -0.715 0.000 0.954 133 K CA -0.533 55.660 56.287 -0.157 0.000 0.820 133 K CB 2.407 34.793 32.500 -0.191 0.000 1.292 133 K HN 0.808 nan 8.250 nan 0.000 0.436 134 G N 1.700 109.584 108.800 -1.526 0.000 2.364 134 G HA2 0.369 4.339 3.960 0.017 0.000 0.286 134 G HA3 0.369 4.339 3.960 0.017 0.000 0.286 134 G C -1.718 172.436 174.900 -1.243 0.000 1.241 134 G CA -0.979 43.245 45.100 -1.460 0.000 0.887 134 G HN 0.517 nan 8.290 nan 0.000 0.484 135 R N -0.375 119.706 120.500 -0.698 0.000 2.522 135 R HA 0.641 4.991 4.340 0.017 0.000 0.283 135 R C -1.428 174.992 176.300 0.199 0.000 1.074 135 R CA -0.599 55.422 56.100 -0.133 0.000 0.925 135 R CB 2.299 32.542 30.300 -0.095 0.000 1.205 135 R HN 0.525 nan 8.270 nan 0.000 0.436 136 T N 0.258 115.032 114.554 0.368 0.000 2.924 136 T HA 0.666 5.027 4.350 0.017 0.000 0.291 136 T C 0.277 175.093 174.700 0.193 0.000 1.045 136 T CA -0.339 61.952 62.100 0.318 0.000 1.015 136 T CB 2.062 71.124 68.868 0.323 0.000 1.103 136 T HN 0.763 nan 8.240 nan 0.000 0.496 137 G N 0.660 109.552 108.800 0.153 0.000 2.704 137 G HA2 0.168 4.139 3.960 0.017 0.000 0.151 137 G HA3 0.168 4.139 3.960 0.017 0.000 0.151 137 G C 0.172 175.131 174.900 0.098 0.000 1.372 137 G CA -0.047 45.121 45.100 0.112 0.000 0.765 137 G HN 0.619 nan 8.290 nan 0.000 0.680 138 D N -0.602 119.858 120.400 0.101 0.000 2.463 138 D HA 0.333 4.983 4.640 0.017 0.000 0.237 138 D C 1.100 177.455 176.300 0.092 0.000 1.013 138 D CA 0.265 54.312 54.000 0.078 0.000 0.910 138 D CB 0.745 41.592 40.800 0.078 0.000 1.080 138 D HN 0.054 nan 8.370 nan 0.000 0.498 139 L N -0.159 121.152 121.223 0.147 0.000 2.426 139 L HA 0.475 4.826 4.340 0.017 0.000 0.260 139 L C -0.608 176.391 176.870 0.215 0.000 1.233 139 L CA -0.865 54.092 54.840 0.195 0.000 1.267 139 L CB -0.386 41.823 42.059 0.250 0.000 1.814 139 L HN -0.046 nan 8.230 nan 0.000 0.561 140 L N 0.503 121.872 121.223 0.243 0.000 2.259 140 L HA 0.310 4.660 4.340 0.017 0.000 0.288 140 L C 0.344 177.326 176.870 0.186 0.000 1.051 140 L CA 0.402 55.395 54.840 0.255 0.000 0.824 140 L CB 0.231 42.452 42.059 0.271 0.000 1.206 140 L HN 0.426 nan 8.230 nan 0.000 0.429 141 D N 3.236 123.728 120.400 0.154 0.000 2.213 141 D HA 0.295 4.946 4.640 0.017 0.000 0.205 141 D C 0.123 176.448 176.300 0.043 0.000 0.961 141 D CA 1.334 55.394 54.000 0.099 0.000 0.853 141 D CB 0.398 41.246 40.800 0.079 0.000 0.967 141 D HN 0.648 nan 8.370 nan 0.000 0.496 142 A N -0.197 122.612 122.820 -0.019 0.000 2.594 142 A HA 0.656 4.987 4.320 0.017 0.000 0.295 142 A C -1.782 175.695 177.584 -0.178 0.000 1.071 142 A CA -0.560 51.419 52.037 -0.097 0.000 0.685 142 A CB 1.241 20.147 19.000 -0.156 0.000 1.285 142 A HN 0.086 nan 8.150 nan 0.000 0.405 143 I N 0.665 121.147 120.570 -0.147 0.000 2.569 143 I HA 0.744 4.924 4.170 0.017 0.000 0.290 143 I C 0.091 176.174 176.117 -0.056 0.000 1.088 143 I CA 0.063 61.283 61.300 -0.134 0.000 1.047 143 I CB 2.132 40.102 38.000 -0.049 0.000 1.237 143 I HN 0.976 nan 8.210 nan 0.000 0.421 144 G N 6.467 115.215 108.800 -0.086 0.000 2.605 144 G HA2 0.772 4.742 3.960 0.017 0.000 0.296 144 G HA3 0.772 4.742 3.960 0.017 0.000 0.296 144 G C -1.827 173.063 174.900 -0.017 0.000 1.304 144 G CA -0.519 44.516 45.100 -0.108 0.000 0.941 144 G HN 0.495 nan 8.290 nan 0.000 0.475 145 I N -0.366 120.157 120.570 -0.078 0.000 2.828 145 I HA 0.459 4.639 4.170 0.017 0.000 0.302 145 I C -0.741 175.201 176.117 -0.292 0.000 1.101 145 I CA -0.808 60.403 61.300 -0.148 0.000 1.031 145 I CB 2.551 40.551 38.000 0.001 0.000 1.231 145 I HN 0.399 nan 8.210 nan 0.000 0.427 146 H N 5.693 124.722 119.070 -0.068 0.000 2.529 146 H HA 0.668 5.235 4.556 0.019 0.000 0.348 146 H C -0.972 174.334 175.328 -0.035 0.000 1.152 146 H CA -0.464 55.558 56.048 -0.043 0.000 1.202 146 H CB 1.935 31.673 29.762 -0.040 0.000 1.562 146 H HN 0.363 nan 8.280 nan 0.000 0.515 147 M N 0.983 120.646 119.600 0.105 0.000 2.572 147 M HA 0.429 4.919 4.480 0.017 0.000 0.299 147 M C -0.380 175.939 176.300 0.032 0.000 1.205 147 M CA -0.564 54.769 55.300 0.055 0.000 0.876 147 M CB 2.647 35.271 32.600 0.040 0.000 1.728 147 M HN 0.394 nan 8.290 nan 0.000 0.458 148 S N 0.753 116.460 115.700 0.012 0.000 2.615 148 S HA 0.716 5.196 4.470 0.017 0.000 0.269 148 S C -1.626 172.960 174.600 -0.023 0.000 1.161 148 S CA -0.659 57.536 58.200 -0.008 0.000 0.817 148 S CB 1.837 65.028 63.200 -0.014 0.000 1.131 148 S HN 0.461 nan 8.310 nan 0.000 0.467 149 L N 0.000 121.205 121.223 -0.030 0.000 2.949 149 L HA 0.000 4.350 4.340 0.017 0.000 0.249 149 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 149 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502