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 2p84_1_A DATA FIRST_RESID 3 DATA SEQUENCE LIPKFREFDR ERHRTDYQKG MSYAEQQDFD MGFTIWFDHI EDLDLIEKDG DATA SEQUENCE TINRIVMMST GLKDKNVKEI YESDIVRNLY GELYVVEWLD GSFVLTEFYN DATA SEQUENCE GGYDHYIIDS STEYEVLGNI YENPELLEDD NHA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.598 176.870 -0.453 0.000 1.165 3 L CA 0.000 54.394 54.840 -0.744 0.000 0.813 3 L CB 0.000 41.569 42.059 -0.817 0.000 0.961 4 I N -0.644 119.772 120.570 -0.256 0.000 4.900 4 I HA -0.341 3.826 4.170 -0.004 0.000 0.038 4 I C -1.428 174.577 176.117 -0.186 0.000 0.635 4 I CA 1.711 62.911 61.300 -0.166 0.000 0.246 4 I CB -2.244 35.692 38.000 -0.107 0.000 0.340 4 I HN 0.276 nan 8.210 nan 0.000 0.150 5 P HA 0.181 nan 4.420 nan 0.000 0.269 5 P C -0.966 176.024 177.300 -0.516 0.000 1.215 5 P CA 0.345 63.215 63.100 -0.383 0.000 0.780 5 P CB 0.379 31.778 31.700 -0.502 0.000 0.898 6 K N 1.333 121.489 120.400 -0.407 0.000 2.144 6 K HA 0.491 4.809 4.320 -0.004 0.000 0.270 6 K C -0.473 175.974 176.600 -0.254 0.000 1.005 6 K CA -0.197 55.979 56.287 -0.186 0.000 0.932 6 K CB 0.448 32.957 32.500 0.015 0.000 1.021 6 K HN 0.312 nan 8.250 nan 0.000 0.462 7 F N 0.992 121.142 119.950 0.333 0.000 2.561 7 F HA 0.501 5.026 4.527 -0.003 0.000 0.321 7 F C 0.125 176.174 175.800 0.414 0.000 1.065 7 F CA -0.916 57.322 58.000 0.396 0.000 0.934 7 F CB 1.796 41.017 39.000 0.369 0.000 1.215 7 F HN 0.443 nan 8.300 nan 0.000 0.471 8 R N 0.565 121.312 120.500 0.412 0.000 2.808 8 R HA 0.702 5.040 4.340 -0.004 0.000 0.272 8 R C -1.714 174.446 176.300 -0.232 0.000 0.995 8 R CA -0.983 55.077 56.100 -0.067 0.000 0.917 8 R CB 2.721 32.525 30.300 -0.828 0.000 1.217 8 R HN 0.685 nan 8.270 nan 0.000 0.471 9 E N 2.292 122.174 120.200 -0.530 0.000 2.293 9 E HA 0.324 4.671 4.350 -0.004 0.000 0.270 9 E C -1.817 174.544 176.600 -0.398 0.000 0.879 9 E CA -0.859 55.137 56.400 -0.673 0.000 0.756 9 E CB 1.910 30.810 29.700 -1.332 0.000 1.208 9 E HN 0.514 nan 8.360 nan 0.000 0.428 10 F N 3.605 123.256 119.950 -0.498 0.000 2.458 10 F HA 0.374 4.898 4.527 -0.004 0.000 0.336 10 F C -0.861 174.705 175.800 -0.389 0.000 1.114 10 F CA -0.655 57.071 58.000 -0.457 0.000 0.987 10 F CB 1.343 39.944 39.000 -0.666 0.000 1.130 10 F HN 0.309 nan 8.300 nan 0.000 0.458 11 D N 5.359 125.157 120.400 -1.005 0.000 2.505 11 D HA 0.173 4.811 4.640 -0.004 0.000 0.250 11 D C 0.666 176.460 176.300 -0.843 0.000 1.164 11 D CA -0.389 53.207 54.000 -0.674 0.000 0.870 11 D CB 1.572 42.136 40.800 -0.392 0.000 1.160 11 D HN 0.685 nan 8.370 nan 0.000 0.549 12 R N 2.858 123.043 120.500 -0.525 0.000 2.148 12 R HA -0.080 4.257 4.340 -0.004 0.000 0.227 12 R C 1.297 177.518 176.300 -0.131 0.000 1.103 12 R CA 1.484 57.438 56.100 -0.244 0.000 0.983 12 R CB 0.078 30.418 30.300 0.067 0.000 0.874 12 R HN 0.402 nan 8.270 nan 0.000 0.451 13 E N 0.294 120.405 120.200 -0.149 0.000 2.072 13 E HA -0.069 4.279 4.350 -0.004 0.000 0.190 13 E C 1.985 178.509 176.600 -0.127 0.000 0.982 13 E CA 0.802 57.144 56.400 -0.097 0.000 0.803 13 E CB -0.184 29.471 29.700 -0.074 0.000 0.755 13 E HN 0.351 nan 8.360 nan 0.000 0.453 14 R N 0.037 120.426 120.500 -0.186 0.000 2.091 14 R HA -0.183 4.155 4.340 -0.004 0.000 0.238 14 R C 2.322 178.527 176.300 -0.158 0.000 1.136 14 R CA 1.520 57.499 56.100 -0.200 0.000 0.959 14 R CB -0.517 29.647 30.300 -0.226 0.000 0.856 14 R HN 0.259 nan 8.270 nan 0.000 0.437 15 H N 0.954 119.852 119.070 -0.287 0.000 2.353 15 H HA -0.016 4.538 4.556 -0.004 0.000 0.300 15 H C 2.041 177.330 175.328 -0.064 0.000 1.090 15 H CA 1.664 57.619 56.048 -0.155 0.000 1.327 15 H CB 0.131 29.831 29.762 -0.104 0.000 1.383 15 H HN 0.051 nan 8.280 nan 0.000 0.508 16 R N -0.395 120.061 120.500 -0.073 0.000 2.083 16 R HA -0.054 4.283 4.340 -0.004 0.000 0.237 16 R C 0.480 176.713 176.300 -0.111 0.000 1.137 16 R CA 1.407 57.452 56.100 -0.092 0.000 0.951 16 R CB -0.690 29.588 30.300 -0.037 0.000 0.851 16 R HN 0.213 nan 8.270 nan 0.000 0.434 17 T N 2.019 116.502 114.554 -0.118 0.000 2.853 17 T HA -0.018 4.330 4.350 -0.004 0.000 0.298 17 T C 0.615 175.229 174.700 -0.144 0.000 0.978 17 T CA -0.143 61.883 62.100 -0.123 0.000 1.152 17 T CB 0.912 69.651 68.868 -0.215 0.000 0.914 17 T HN 0.142 nan 8.240 nan 0.000 0.539 18 D N 2.207 122.586 120.400 -0.035 0.000 2.084 18 D HA -0.127 4.511 4.640 -0.004 0.000 0.194 18 D C 1.925 178.239 176.300 0.022 0.000 0.990 18 D CA 1.603 55.604 54.000 0.002 0.000 0.826 18 D CB -0.141 40.696 40.800 0.062 0.000 0.971 18 D HN 0.886 nan 8.370 nan 0.000 0.453 19 Y N 0.772 121.063 120.300 -0.015 0.000 2.509 19 Y HA 0.131 4.678 4.550 -0.004 0.000 0.293 19 Y C 0.826 176.727 175.900 0.002 0.000 1.133 19 Y CA 0.039 58.136 58.100 -0.005 0.000 1.283 19 Y CB -0.695 37.762 38.460 -0.006 0.000 1.001 19 Y HN -0.124 nan 8.280 nan 0.000 0.555 20 Q N 1.451 120.911 119.800 -0.567 0.000 2.214 20 Q HA 0.372 4.710 4.340 -0.004 0.000 0.251 20 Q C -0.866 175.033 176.000 -0.168 0.000 0.936 20 Q CA -0.825 54.729 55.803 -0.416 0.000 0.894 20 Q CB 1.527 29.941 28.738 -0.541 0.000 1.252 20 Q HN 0.240 nan 8.270 nan 0.000 0.448 21 K N 0.363 120.712 120.400 -0.085 0.000 2.213 21 K HA 0.242 4.560 4.320 -0.004 0.000 0.270 21 K C 0.886 177.469 176.600 -0.029 0.000 1.002 21 K CA -0.295 55.992 56.287 0.001 0.000 0.868 21 K CB 1.304 33.834 32.500 0.050 0.000 1.093 21 K HN 0.838 nan 8.250 nan 0.000 0.454 22 G N 2.714 111.536 108.800 0.038 0.000 2.422 22 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.218 22 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.218 22 G C 0.346 175.112 174.900 -0.224 0.000 1.146 22 G CA 0.671 45.665 45.100 -0.178 0.000 0.769 22 G HN 0.417 nan 8.290 nan 0.000 0.547 23 M N 1.156 120.768 119.600 0.021 0.000 2.157 23 M HA 0.572 5.050 4.480 -0.004 0.000 0.354 23 M C -0.388 175.902 176.300 -0.017 0.000 1.170 23 M CA -0.769 54.534 55.300 0.004 0.000 1.060 23 M CB 1.853 34.508 32.600 0.092 0.000 1.615 23 M HN -0.047 nan 8.290 nan 0.000 0.460 24 S N 4.567 120.195 115.700 -0.119 0.000 2.498 24 S HA 0.540 5.007 4.470 -0.004 0.000 0.317 24 S C -1.518 173.072 174.600 -0.017 0.000 1.090 24 S CA -0.504 57.709 58.200 0.022 0.000 1.089 24 S CB 0.306 63.551 63.200 0.074 0.000 0.997 24 S HN 0.556 nan 8.310 nan 0.000 0.470 25 Y N 3.159 123.554 120.300 0.159 0.000 2.393 25 Y HA 0.470 5.018 4.550 -0.003 0.000 0.338 25 Y C 1.029 177.094 175.900 0.274 0.000 1.029 25 Y CA -0.284 57.929 58.100 0.189 0.000 1.239 25 Y CB 0.707 39.223 38.460 0.093 0.000 1.170 25 Y HN 0.823 nan 8.280 nan 0.000 0.515 26 A N 3.473 126.547 122.820 0.423 0.000 2.425 26 A HA 0.142 4.459 4.320 -0.004 0.000 0.242 26 A C 0.056 177.766 177.584 0.209 0.000 1.077 26 A CA -0.434 51.736 52.037 0.221 0.000 0.781 26 A CB 0.263 19.276 19.000 0.022 0.000 1.020 26 A HN 0.785 nan 8.150 nan 0.000 0.494 27 E N 0.557 120.862 120.200 0.175 0.000 2.166 27 E HA 0.276 4.623 4.350 -0.004 0.000 0.275 27 E C -0.661 176.085 176.600 0.244 0.000 0.941 27 E CA -0.395 56.113 56.400 0.180 0.000 0.784 27 E CB 0.920 30.693 29.700 0.121 0.000 1.115 27 E HN 0.696 nan 8.360 nan 0.000 0.399 28 Q N 3.702 123.627 119.800 0.210 0.000 2.257 28 Q HA 0.156 4.494 4.340 -0.004 0.000 0.255 28 Q C -1.152 175.006 176.000 0.264 0.000 0.920 28 Q CA -0.480 55.467 55.803 0.239 0.000 0.927 28 Q CB 1.353 30.181 28.738 0.150 0.000 1.229 28 Q HN 0.531 nan 8.270 nan 0.000 0.433 29 Q N 3.973 123.990 119.800 0.362 0.000 2.327 29 Q HA 0.265 4.603 4.340 -0.004 0.000 0.270 29 Q C -1.379 174.861 176.000 0.400 0.000 1.022 29 Q CA -0.794 55.221 55.803 0.354 0.000 0.773 29 Q CB 1.325 30.337 28.738 0.457 0.000 1.251 29 Q HN 0.585 nan 8.270 nan 0.000 0.457 30 D N 4.717 125.296 120.400 0.298 0.000 2.255 30 D HA 0.367 5.004 4.640 -0.004 0.000 0.249 30 D C -0.339 176.169 176.300 0.347 0.000 1.078 30 D CA 0.298 54.458 54.000 0.266 0.000 0.896 30 D CB 0.649 41.529 40.800 0.133 0.000 1.194 30 D HN 0.481 nan 8.370 nan 0.000 0.429 31 F N -1.548 118.470 119.950 0.113 0.000 2.894 31 F HA 0.415 4.939 4.527 -0.005 0.000 0.332 31 F C 0.681 176.519 175.800 0.062 0.000 1.192 31 F CA -0.935 57.111 58.000 0.077 0.000 0.980 31 F CB 0.826 39.868 39.000 0.070 0.000 1.448 31 F HN -0.064 nan 8.300 nan 0.000 0.514 32 D N 0.113 120.554 120.400 0.068 0.000 2.312 32 D HA 0.030 4.667 4.640 -0.004 0.000 0.211 32 D C 1.074 177.285 176.300 -0.149 0.000 0.964 32 D CA 1.610 55.596 54.000 -0.023 0.000 0.877 32 D CB 0.080 40.922 40.800 0.070 0.000 0.924 32 D HN 0.471 nan 8.370 nan 0.000 0.515 33 M N -0.332 119.061 119.600 -0.345 0.000 2.589 33 M HA 0.340 4.818 4.480 -0.004 0.000 0.344 33 M C 0.608 176.518 176.300 -0.650 0.000 1.168 33 M CA -0.316 54.792 55.300 -0.321 0.000 0.956 33 M CB 1.967 34.554 32.600 -0.022 0.000 1.370 33 M HN -0.053 nan 8.290 nan 0.000 0.518 34 G N 1.568 109.760 108.800 -1.013 0.000 2.366 34 G HA2 0.148 4.106 3.960 -0.004 0.000 0.190 34 G HA3 0.148 4.106 3.960 -0.004 0.000 0.190 34 G C -1.827 172.750 174.900 -0.538 0.000 1.299 34 G CA -0.751 43.943 45.100 -0.676 0.000 1.056 34 G HN 0.336 nan 8.290 nan 0.000 0.468 35 F N -1.365 118.437 119.950 -0.246 0.000 2.645 35 F HA 0.859 5.385 4.527 -0.002 0.000 0.310 35 F C -0.647 175.243 175.800 0.149 0.000 1.102 35 F CA -0.922 57.108 58.000 0.050 0.000 0.952 35 F CB 1.760 40.773 39.000 0.022 0.000 1.326 35 F HN 0.517 nan 8.300 nan 0.000 0.456 36 T N 3.706 118.439 114.554 0.299 0.000 2.824 36 T HA 0.550 4.898 4.350 -0.004 0.000 0.282 36 T C -0.835 173.835 174.700 -0.049 0.000 0.993 36 T CA -0.452 61.603 62.100 -0.075 0.000 0.967 36 T CB 1.425 70.107 68.868 -0.309 0.000 0.960 36 T HN 0.457 nan 8.240 nan 0.000 0.441 37 I N 3.158 123.588 120.570 -0.234 0.000 2.297 37 I HA 0.298 4.465 4.170 -0.004 0.000 0.291 37 I C -0.733 175.037 176.117 -0.578 0.000 1.033 37 I CA -1.145 59.987 61.300 -0.280 0.000 1.253 37 I CB 0.450 38.242 38.000 -0.348 0.000 1.396 37 I HN 0.682 nan 8.210 nan 0.000 0.476 38 W N 6.938 128.014 121.300 -0.372 0.000 2.349 38 W HA 0.519 5.178 4.660 -0.002 0.000 0.309 38 W C -0.354 175.950 176.519 -0.357 0.000 1.083 38 W CA -0.345 56.821 57.345 -0.299 0.000 1.224 38 W CB 1.054 30.449 29.460 -0.107 0.000 1.256 38 W HN 0.215 nan 8.180 nan 0.000 0.461 39 F N 1.240 121.334 119.950 0.239 0.000 2.572 39 F HA 0.353 4.877 4.527 -0.005 0.000 0.342 39 F C 0.804 176.693 175.800 0.149 0.000 1.064 39 F CA -1.278 56.808 58.000 0.144 0.000 1.008 39 F CB 0.317 39.341 39.000 0.039 0.000 1.303 39 F HN 0.095 nan 8.300 nan 0.000 0.492 40 D N -0.449 120.139 120.400 0.313 0.000 2.406 40 D HA -0.084 4.553 4.640 -0.004 0.000 0.234 40 D C 0.194 176.613 176.300 0.200 0.000 1.196 40 D CA 0.379 54.502 54.000 0.205 0.000 0.881 40 D CB 0.123 40.994 40.800 0.119 0.000 1.205 40 D HN 0.387 nan 8.370 nan 0.000 0.453 41 H N 1.209 120.336 119.070 0.096 0.000 3.001 41 H HA 0.024 4.578 4.556 -0.004 0.000 0.334 41 H C 0.303 175.642 175.328 0.019 0.000 1.034 41 H CA -0.033 56.059 56.048 0.072 0.000 1.420 41 H CB 0.403 30.200 29.762 0.058 0.000 1.405 41 H HN 0.360 nan 8.280 nan 0.000 0.593 42 I N 3.854 124.399 120.570 -0.041 0.000 2.813 42 I HA -0.109 4.058 4.170 -0.004 0.000 0.287 42 I C 0.687 176.883 176.117 0.131 0.000 1.196 42 I CA 0.409 61.704 61.300 -0.008 0.000 1.421 42 I CB 0.522 38.467 38.000 -0.091 0.000 1.365 42 I HN 0.698 nan 8.210 nan 0.000 0.591 43 E N 3.232 123.444 120.200 0.020 0.000 2.505 43 E HA 0.052 4.400 4.350 -0.004 0.000 0.212 43 E C -0.487 176.101 176.600 -0.020 0.000 0.825 43 E CA 0.025 56.433 56.400 0.013 0.000 1.333 43 E CB 0.116 29.796 29.700 -0.034 0.000 1.319 43 E HN 0.573 nan 8.360 nan 0.000 0.658 44 D N 1.871 122.240 120.400 -0.052 0.000 2.508 44 D HA 0.101 4.739 4.640 -0.004 0.000 0.224 44 D C 1.095 177.376 176.300 -0.031 0.000 1.171 44 D CA 0.019 53.990 54.000 -0.048 0.000 1.006 44 D CB 0.017 40.773 40.800 -0.074 0.000 1.073 44 D HN 0.060 nan 8.370 nan 0.000 0.513 45 L N 1.326 122.541 121.223 -0.013 0.000 2.291 45 L HA -0.058 4.280 4.340 -0.004 0.000 0.214 45 L C 1.431 178.295 176.870 -0.010 0.000 1.120 45 L CA 0.372 55.210 54.840 -0.005 0.000 0.799 45 L CB -0.028 42.037 42.059 0.011 0.000 0.925 45 L HN 0.106 nan 8.230 nan 0.000 0.446 46 D N 0.575 120.968 120.400 -0.011 0.000 2.311 46 D HA -0.133 4.505 4.640 -0.004 0.000 0.212 46 D C 2.188 178.478 176.300 -0.016 0.000 0.972 46 D CA 1.014 55.008 54.000 -0.010 0.000 0.887 46 D CB -0.067 40.729 40.800 -0.007 0.000 0.915 46 D HN 0.330 nan 8.370 nan 0.000 0.497 47 L N 0.086 121.295 121.223 -0.024 0.000 2.478 47 L HA 0.056 4.394 4.340 -0.004 0.000 0.223 47 L C 0.775 177.626 176.870 -0.032 0.000 1.140 47 L CA 0.234 55.055 54.840 -0.031 0.000 0.842 47 L CB -0.084 41.947 42.059 -0.047 0.000 0.953 47 L HN -0.060 nan 8.230 nan 0.000 0.452 48 I N 0.447 121.000 120.570 -0.028 0.000 2.322 48 I HA 0.085 4.253 4.170 -0.004 0.000 0.292 48 I C 0.326 176.429 176.117 -0.022 0.000 1.060 48 I CA -0.211 61.072 61.300 -0.029 0.000 1.309 48 I CB 0.655 38.640 38.000 -0.025 0.000 1.415 48 I HN 0.089 nan 8.210 nan 0.000 0.492 49 E N 5.050 125.235 120.200 -0.024 0.000 2.345 49 E HA 0.160 4.508 4.350 -0.004 0.000 0.259 49 E C 0.708 177.297 176.600 -0.018 0.000 1.117 49 E CA -0.506 55.882 56.400 -0.019 0.000 0.913 49 E CB 1.101 30.789 29.700 -0.020 0.000 1.057 49 E HN 0.416 nan 8.360 nan 0.000 0.432 50 K N 1.007 121.398 120.400 -0.015 0.000 2.063 50 K HA -0.187 4.131 4.320 -0.004 0.000 0.208 50 K C 1.292 177.882 176.600 -0.016 0.000 1.048 50 K CA 1.701 57.980 56.287 -0.014 0.000 0.928 50 K CB -0.108 32.385 32.500 -0.011 0.000 0.713 50 K HN 0.540 nan 8.250 nan 0.000 0.442 51 D N -0.652 119.737 120.400 -0.018 0.000 2.378 51 D HA -0.051 4.587 4.640 -0.004 0.000 0.227 51 D C 1.178 177.462 176.300 -0.027 0.000 1.012 51 D CA 1.080 55.068 54.000 -0.021 0.000 0.905 51 D CB 0.055 40.843 40.800 -0.020 0.000 0.895 51 D HN 0.384 nan 8.370 nan 0.000 0.532 52 G N 0.057 108.839 108.800 -0.029 0.000 2.241 52 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.244 52 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.244 52 G C 0.547 175.420 174.900 -0.045 0.000 0.998 52 G CA 0.448 45.526 45.100 -0.037 0.000 0.621 52 G HN 0.818 nan 8.290 nan 0.000 0.519 53 T N -0.087 114.442 114.554 -0.041 0.000 2.930 53 T HA 0.591 4.938 4.350 -0.004 0.000 0.306 53 T C 0.266 174.940 174.700 -0.044 0.000 1.045 53 T CA -0.045 62.028 62.100 -0.045 0.000 1.134 53 T CB 1.475 70.321 68.868 -0.037 0.000 0.961 53 T HN 0.636 nan 8.240 nan 0.000 0.545 54 I N 3.064 123.602 120.570 -0.052 0.000 2.410 54 I HA 0.259 4.427 4.170 -0.004 0.000 0.286 54 I C 0.139 176.224 176.117 -0.053 0.000 1.009 54 I CA -0.999 60.269 61.300 -0.054 0.000 1.111 54 I CB 1.592 39.553 38.000 -0.065 0.000 1.262 54 I HN 0.644 nan 8.210 nan 0.000 0.443 55 N N 6.898 125.571 118.700 -0.046 0.000 3.091 55 N HA 0.075 4.813 4.740 -0.004 0.000 0.301 55 N C -0.035 175.441 175.510 -0.057 0.000 1.325 55 N CA -0.271 52.754 53.050 -0.042 0.000 1.143 55 N CB 0.042 38.513 38.487 -0.026 0.000 1.450 55 N HN 0.601 nan 8.380 nan 0.000 0.542 56 R N -0.251 120.201 120.500 -0.081 0.000 2.623 56 R HA 0.231 4.568 4.340 -0.004 0.000 0.271 56 R C 0.119 176.341 176.300 -0.129 0.000 1.043 56 R CA -0.069 55.955 56.100 -0.127 0.000 1.083 56 R CB 0.525 30.723 30.300 -0.169 0.000 0.974 56 R HN 0.073 nan 8.270 nan 0.000 0.436 57 I N 3.369 123.841 120.570 -0.164 0.000 2.389 57 I HA 0.070 4.237 4.170 -0.004 0.000 0.295 57 I C -0.488 175.511 176.117 -0.196 0.000 1.117 57 I CA -0.334 60.870 61.300 -0.160 0.000 1.317 57 I CB 0.738 38.582 38.000 -0.259 0.000 1.431 57 I HN 0.363 nan 8.210 nan 0.000 0.521 58 V N 7.653 127.510 119.914 -0.094 0.000 2.555 58 V HA 0.509 4.627 4.120 -0.004 0.000 0.302 58 V C -0.020 176.144 176.094 0.116 0.000 1.038 58 V CA -0.599 61.679 62.300 -0.037 0.000 0.887 58 V CB 2.075 33.905 31.823 0.012 0.000 0.991 58 V HN 0.635 nan 8.190 nan 0.000 0.434 59 M N 4.594 124.313 119.600 0.198 0.000 2.464 59 M HA 0.605 5.083 4.480 -0.004 0.000 0.308 59 M C -0.683 175.861 176.300 0.407 0.000 1.127 59 M CA -0.274 55.195 55.300 0.282 0.000 0.913 59 M CB 2.246 34.988 32.600 0.237 0.000 1.689 59 M HN 0.679 nan 8.290 nan 0.000 0.445 60 M N 1.407 121.209 119.600 0.337 0.000 2.423 60 M HA 0.446 4.924 4.480 -0.004 0.000 0.335 60 M C -0.145 176.169 176.300 0.024 0.000 1.177 60 M CA -0.327 55.040 55.300 0.111 0.000 1.038 60 M CB 1.791 34.410 32.600 0.033 0.000 1.641 60 M HN 0.704 nan 8.290 nan 0.000 0.455 61 S N 1.163 116.639 115.700 -0.373 0.000 2.560 61 S HA 0.029 4.497 4.470 -0.004 0.000 0.284 61 S C 1.289 175.579 174.600 -0.516 0.000 1.327 61 S CA 0.293 58.025 58.200 -0.780 0.000 1.055 61 S CB 0.550 63.236 63.200 -0.855 0.000 0.868 61 S HN 0.858 nan 8.310 nan 0.000 0.506 62 T N 1.902 116.029 114.554 -0.710 0.000 3.072 62 T HA 0.205 4.552 4.350 -0.004 0.000 0.266 62 T C 1.517 176.064 174.700 -0.255 0.000 1.127 62 T CA 0.841 62.529 62.100 -0.686 0.000 1.107 62 T CB -0.724 67.708 68.868 -0.727 0.000 0.910 62 T HN 1.668 nan 8.240 nan 0.000 0.513 63 G N 0.951 109.595 108.800 -0.260 0.000 2.148 63 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.254 63 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.254 63 G C -0.126 174.704 174.900 -0.115 0.000 0.981 63 G CA 0.377 45.383 45.100 -0.156 0.000 0.670 63 G HN 0.651 nan 8.290 nan 0.000 0.528 64 L N -0.218 120.921 121.223 -0.139 0.000 2.342 64 L HA 0.628 4.966 4.340 -0.004 0.000 0.271 64 L C -0.053 176.777 176.870 -0.066 0.000 1.008 64 L CA -1.314 53.479 54.840 -0.078 0.000 0.818 64 L CB 1.748 43.772 42.059 -0.060 0.000 1.296 64 L HN -0.164 nan 8.230 nan 0.000 0.427 65 K N 1.536 121.923 120.400 -0.023 0.000 2.110 65 K HA 0.310 4.628 4.320 -0.004 0.000 0.263 65 K C -0.614 176.003 176.600 0.028 0.000 0.975 65 K CA -0.682 55.605 56.287 -0.001 0.000 0.895 65 K CB 1.852 34.352 32.500 0.001 0.000 1.060 65 K HN 0.596 nan 8.250 nan 0.000 0.448 66 D N 0.459 120.884 120.400 0.043 0.000 2.478 66 D HA 0.017 4.655 4.640 -0.004 0.000 0.274 66 D C 0.737 177.063 176.300 0.043 0.000 1.234 66 D CA -0.268 53.774 54.000 0.069 0.000 1.069 66 D CB 0.491 41.343 40.800 0.088 0.000 1.113 66 D HN 0.457 nan 8.370 nan 0.000 0.571 67 K N -1.054 119.369 120.400 0.038 0.000 2.442 67 K HA -0.042 4.276 4.320 -0.004 0.000 0.198 67 K C 0.302 176.909 176.600 0.012 0.000 1.042 67 K CA 0.767 57.062 56.287 0.012 0.000 0.958 67 K CB -0.273 32.224 32.500 -0.005 0.000 0.766 67 K HN 0.127 nan 8.250 nan 0.000 0.474 68 N N 1.149 119.862 118.700 0.021 0.000 2.238 68 N HA -0.003 4.735 4.740 -0.004 0.000 0.222 68 N C -0.034 175.487 175.510 0.018 0.000 1.133 68 N CA 0.114 53.174 53.050 0.018 0.000 0.854 68 N CB 1.230 39.730 38.487 0.022 0.000 1.041 68 N HN 0.071 nan 8.380 nan 0.000 0.510 69 V N 0.209 120.134 119.914 0.018 0.000 4.654 69 V HA -0.302 3.815 4.120 -0.004 0.000 0.261 69 V C 0.350 176.456 176.094 0.020 0.000 0.471 69 V CA 1.154 63.463 62.300 0.015 0.000 0.802 69 V CB -1.117 30.711 31.823 0.008 0.000 0.768 69 V HN 0.359 nan 8.190 nan 0.000 1.286 70 K N 0.876 121.296 120.400 0.032 0.000 2.205 70 K HA 0.370 4.688 4.320 -0.004 0.000 0.279 70 K C 0.280 176.914 176.600 0.056 0.000 1.027 70 K CA -0.405 55.910 56.287 0.048 0.000 0.932 70 K CB 1.135 33.671 32.500 0.059 0.000 1.032 70 K HN 0.563 nan 8.250 nan 0.000 0.466 71 E N 3.836 124.081 120.200 0.075 0.000 2.415 71 E HA 0.010 4.358 4.350 -0.004 0.000 0.263 71 E C -0.732 175.920 176.600 0.086 0.000 0.995 71 E CA 0.133 56.553 56.400 0.033 0.000 0.915 71 E CB 0.300 30.025 29.700 0.042 0.000 0.951 71 E HN 0.381 nan 8.360 nan 0.000 0.449 72 I N 5.421 125.966 120.570 -0.042 0.000 2.371 72 I HA 0.164 4.331 4.170 -0.004 0.000 0.290 72 I C -0.373 175.653 176.117 -0.153 0.000 1.028 72 I CA -0.386 60.900 61.300 -0.024 0.000 1.345 72 I CB 0.416 38.363 38.000 -0.087 0.000 1.407 72 I HN 0.540 nan 8.210 nan 0.000 0.501 73 Y N 3.506 123.765 120.300 -0.069 0.000 2.509 73 Y HA 0.234 4.782 4.550 -0.004 0.000 0.341 73 Y C 0.555 176.416 175.900 -0.065 0.000 1.038 73 Y CA -0.890 57.167 58.100 -0.072 0.000 1.089 73 Y CB 1.253 39.742 38.460 0.048 0.000 1.241 73 Y HN 0.501 nan 8.280 nan 0.000 0.468 74 E N 1.074 121.361 120.200 0.145 0.000 2.765 74 E HA -0.116 4.232 4.350 -0.004 0.000 0.256 74 E C -0.080 176.666 176.600 0.242 0.000 0.935 74 E CA 1.374 57.953 56.400 0.300 0.000 0.954 74 E CB 0.052 30.045 29.700 0.489 0.000 0.908 74 E HN 0.855 nan 8.360 nan 0.000 0.500 75 S N 1.750 117.557 115.700 0.177 0.000 3.171 75 S HA -0.150 4.318 4.470 -0.004 0.000 0.279 75 S C -0.465 174.152 174.600 0.028 0.000 1.294 75 S CA 0.881 59.126 58.200 0.075 0.000 1.077 75 S CB -0.991 62.258 63.200 0.081 0.000 1.298 75 S HN 0.748 nan 8.310 nan 0.000 0.666 76 D N 0.901 121.349 120.400 0.079 0.000 2.399 76 D HA 0.383 5.021 4.640 -0.004 0.000 0.241 76 D C 0.502 176.830 176.300 0.046 0.000 1.133 76 D CA 0.267 54.306 54.000 0.065 0.000 0.890 76 D CB 0.400 41.261 40.800 0.100 0.000 1.201 76 D HN 0.379 nan 8.370 nan 0.000 0.432 77 I N 1.818 122.412 120.570 0.040 0.000 2.331 77 I HA 0.215 4.383 4.170 -0.004 0.000 0.292 77 I C 0.159 176.356 176.117 0.134 0.000 0.998 77 I CA -0.703 60.649 61.300 0.086 0.000 1.267 77 I CB 1.214 39.232 38.000 0.030 0.000 1.386 77 I HN 0.033 nan 8.210 nan 0.000 0.476 78 V N 3.362 123.393 119.914 0.195 0.000 2.962 78 V HA 0.681 4.799 4.120 -0.004 0.000 0.313 78 V C -0.603 175.667 176.094 0.294 0.000 1.099 78 V CA -0.980 61.445 62.300 0.210 0.000 0.971 78 V CB 1.924 33.836 31.823 0.148 0.000 1.028 78 V HN 0.852 nan 8.190 nan 0.000 0.430 79 R N 2.593 123.259 120.500 0.277 0.000 2.562 79 R HA 0.579 4.917 4.340 -0.004 0.000 0.298 79 R C -0.425 176.039 176.300 0.274 0.000 0.961 79 R CA -0.478 55.765 56.100 0.238 0.000 0.881 79 R CB 1.660 32.035 30.300 0.124 0.000 1.159 79 R HN 1.063 nan 8.270 nan 0.000 0.450 80 N N 3.647 122.483 118.700 0.226 0.000 2.448 80 N HA 0.081 4.819 4.740 -0.004 0.000 0.274 80 N C 0.663 176.021 175.510 -0.253 0.000 1.239 80 N CA -0.550 52.444 53.050 -0.094 0.000 0.982 80 N CB 0.322 38.756 38.487 -0.088 0.000 1.199 80 N HN 0.679 nan 8.380 nan 0.000 0.576 81 L N -1.089 119.796 121.223 -0.563 0.000 2.362 81 L HA -0.051 4.286 4.340 -0.004 0.000 0.219 81 L C 0.633 177.306 176.870 -0.329 0.000 1.134 81 L CA 0.885 55.434 54.840 -0.484 0.000 0.807 81 L CB -0.472 41.236 42.059 -0.584 0.000 0.927 81 L HN 0.495 nan 8.230 nan 0.000 0.447 82 Y N -0.691 119.576 120.300 -0.056 0.000 2.457 82 Y HA 0.326 4.874 4.550 -0.004 0.000 0.263 82 Y C 1.813 177.679 175.900 -0.056 0.000 1.164 82 Y CA -0.148 57.920 58.100 -0.052 0.000 1.274 82 Y CB -0.269 38.160 38.460 -0.051 0.000 1.097 82 Y HN 0.174 nan 8.280 nan 0.000 0.523 83 G N 0.159 108.981 108.800 0.036 0.000 2.176 83 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.253 83 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.253 83 G C -0.049 174.817 174.900 -0.056 0.000 0.979 83 G CA -0.107 44.988 45.100 -0.008 0.000 0.641 83 G HN 0.416 nan 8.290 nan 0.000 0.530 84 E N -0.108 120.075 120.200 -0.029 0.000 2.313 84 E HA 0.578 4.925 4.350 -0.004 0.000 0.276 84 E C -0.148 176.310 176.600 -0.236 0.000 1.031 84 E CA -0.636 55.648 56.400 -0.193 0.000 0.857 84 E CB 1.266 30.897 29.700 -0.115 0.000 1.040 84 E HN 0.125 nan 8.360 nan 0.000 0.408 85 L N 3.147 124.121 121.223 -0.416 0.000 2.334 85 L HA 0.446 4.784 4.340 -0.004 0.000 0.275 85 L C -0.947 175.659 176.870 -0.440 0.000 1.036 85 L CA -0.329 54.409 54.840 -0.170 0.000 0.807 85 L CB 0.382 42.532 42.059 0.152 0.000 1.231 85 L HN 0.498 nan 8.230 nan 0.000 0.438 86 Y N 0.389 120.879 120.300 0.317 0.000 2.588 86 Y HA 0.659 5.206 4.550 -0.004 0.000 0.343 86 Y C -0.466 175.656 175.900 0.369 0.000 1.065 86 Y CA -1.106 57.197 58.100 0.337 0.000 1.038 86 Y CB 1.877 40.438 38.460 0.168 0.000 1.297 86 Y HN 0.141 nan 8.280 nan 0.000 0.467 87 V N 2.444 122.644 119.914 0.477 0.000 2.483 87 V HA 0.391 4.509 4.120 -0.004 0.000 0.295 87 V C -0.517 175.685 176.094 0.180 0.000 1.035 87 V CA -0.997 61.430 62.300 0.213 0.000 0.896 87 V CB 1.659 33.529 31.823 0.078 0.000 0.986 87 V HN 0.532 nan 8.190 nan 0.000 0.447 88 V N 5.030 125.017 119.914 0.122 0.000 2.455 88 V HA 0.314 4.431 4.120 -0.004 0.000 0.273 88 V C 0.211 176.433 176.094 0.214 0.000 1.045 88 V CA -0.141 62.235 62.300 0.127 0.000 0.976 88 V CB 0.573 32.429 31.823 0.055 0.000 0.993 88 V HN 0.900 nan 8.190 nan 0.000 0.475 89 E N 3.700 124.059 120.200 0.265 0.000 2.288 89 E HA 0.259 4.607 4.350 -0.004 0.000 0.268 89 E C -1.187 175.617 176.600 0.339 0.000 0.885 89 E CA -0.673 55.890 56.400 0.272 0.000 0.767 89 E CB 2.658 32.446 29.700 0.146 0.000 1.220 89 E HN 0.762 nan 8.360 nan 0.000 0.427 90 W N 5.012 126.370 121.300 0.097 0.000 2.331 90 W HA 0.425 5.082 4.660 -0.004 0.000 0.306 90 W C -1.669 174.793 176.519 -0.096 0.000 1.162 90 W CA -0.500 56.732 57.345 -0.189 0.000 1.232 90 W CB 0.720 30.035 29.460 -0.242 0.000 1.235 90 W HN 0.317 nan 8.180 nan 0.000 0.479 91 L N 8.005 128.663 121.223 -0.943 0.000 2.541 91 L HA 0.261 4.599 4.340 -0.004 0.000 0.266 91 L C -0.562 175.893 176.870 -0.691 0.000 0.966 91 L CA -0.221 54.275 54.840 -0.573 0.000 0.871 91 L CB 0.993 42.891 42.059 -0.268 0.000 1.232 91 L HN 0.529 nan 8.230 nan 0.000 0.408 92 D N 4.794 124.877 120.400 -0.529 0.000 2.735 92 D HA -0.149 4.489 4.640 -0.004 0.000 0.235 92 D C 1.118 177.175 176.300 -0.405 0.000 1.175 92 D CA 1.850 55.657 54.000 -0.322 0.000 0.683 92 D CB -0.945 39.741 40.800 -0.191 0.000 1.008 92 D HN 1.341 nan 8.370 nan 0.000 0.416 93 G N -1.479 106.956 108.800 -0.609 0.000 2.176 93 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.253 93 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.253 93 G C 0.254 174.748 174.900 -0.677 0.000 0.979 93 G CA 0.706 45.571 45.100 -0.392 0.000 0.641 93 G HN 1.082 nan 8.290 nan 0.000 0.530 94 S N -1.398 113.548 115.700 -1.257 0.000 2.570 94 S HA 0.768 5.235 4.470 -0.004 0.000 0.270 94 S C -0.980 173.133 174.600 -0.812 0.000 1.149 94 S CA -0.698 57.067 58.200 -0.724 0.000 0.837 94 S CB 0.879 63.916 63.200 -0.272 0.000 1.124 94 S HN 0.550 nan 8.310 nan 0.000 0.465 95 F N 2.085 121.977 119.950 -0.096 0.000 2.384 95 F HA 0.601 5.125 4.527 -0.004 0.000 0.338 95 F C 0.627 176.412 175.800 -0.025 0.000 1.103 95 F CA -0.096 57.923 58.000 0.032 0.000 1.157 95 F CB 1.597 40.682 39.000 0.143 0.000 1.167 95 F HN 0.441 nan 8.300 nan 0.000 0.529 96 V N 1.185 121.201 119.914 0.171 0.000 3.159 96 V HA 0.664 4.781 4.120 -0.004 0.000 0.308 96 V C -1.237 174.894 176.094 0.061 0.000 1.190 96 V CA -1.283 61.057 62.300 0.066 0.000 1.037 96 V CB 2.036 33.856 31.823 -0.005 0.000 1.060 96 V HN 0.563 nan 8.190 nan 0.000 0.437 97 L N 1.718 122.937 121.223 -0.008 0.000 2.287 97 L HA 0.638 4.976 4.340 -0.004 0.000 0.287 97 L C 0.035 177.007 176.870 0.169 0.000 1.022 97 L CA -0.206 54.630 54.840 -0.006 0.000 0.814 97 L CB 1.800 43.637 42.059 -0.369 0.000 1.217 97 L HN 0.781 nan 8.230 nan 0.000 0.420 98 T N 2.416 117.143 114.554 0.289 0.000 2.758 98 T HA 0.241 4.589 4.350 -0.004 0.000 0.285 98 T C -0.160 174.817 174.700 0.461 0.000 0.981 98 T CA -0.653 61.629 62.100 0.303 0.000 0.965 98 T CB 0.855 69.844 68.868 0.201 0.000 0.927 98 T HN 0.460 nan 8.240 nan 0.000 0.448 99 E N 2.374 122.824 120.200 0.415 0.000 2.373 99 E HA 0.191 4.538 4.350 -0.004 0.000 0.267 99 E C 0.017 176.746 176.600 0.216 0.000 1.032 99 E CA -0.064 56.480 56.400 0.240 0.000 0.889 99 E CB 0.540 30.375 29.700 0.224 0.000 0.984 99 E HN 0.788 nan 8.360 nan 0.000 0.425 100 F N -0.835 119.180 119.950 0.108 0.000 2.798 100 F HA 0.258 4.783 4.527 -0.004 0.000 0.328 100 F C 1.013 176.810 175.800 -0.006 0.000 1.098 100 F CA -0.571 57.446 58.000 0.029 0.000 1.172 100 F CB -0.070 38.916 39.000 -0.023 0.000 1.072 100 F HN 0.322 nan 8.300 nan 0.000 0.555 101 Y N 1.615 121.702 120.300 -0.354 0.000 2.200 101 Y HA 0.021 4.569 4.550 -0.004 0.000 0.290 101 Y C 1.851 177.714 175.900 -0.061 0.000 1.137 101 Y CA 2.249 60.224 58.100 -0.208 0.000 1.163 101 Y CB -0.158 38.129 38.460 -0.288 0.000 0.988 101 Y HN 0.343 nan 8.280 nan 0.000 0.518 102 N N -2.799 115.954 118.700 0.089 0.000 1.874 102 N HA 0.026 4.764 4.740 -0.004 0.000 0.244 102 N C 0.610 176.122 175.510 0.003 0.000 1.422 102 N CA 0.168 53.242 53.050 0.040 0.000 0.727 102 N CB -0.048 38.462 38.487 0.037 0.000 1.128 102 N HN 0.174 nan 8.380 nan 0.000 0.566 103 G N -0.163 108.649 108.800 0.021 0.000 2.647 103 G HA2 0.328 4.285 3.960 -0.004 0.000 0.234 103 G HA3 0.328 4.285 3.960 -0.004 0.000 0.234 103 G C 0.709 175.571 174.900 -0.063 0.000 1.252 103 G CA 0.677 45.758 45.100 -0.033 0.000 0.846 103 G HN 0.210 nan 8.290 nan 0.000 0.589 104 G N -0.676 107.995 108.800 -0.216 0.000 3.979 104 G HA2 0.322 4.280 3.960 -0.004 0.000 0.287 104 G HA3 0.322 4.280 3.960 -0.004 0.000 0.287 104 G C -0.026 174.805 174.900 -0.115 0.000 1.011 104 G CA -0.500 44.529 45.100 -0.118 0.000 0.818 104 G HN 0.521 nan 8.290 nan 0.000 0.470 105 Y N 1.550 121.856 120.300 0.009 0.000 2.397 105 Y HA 0.243 4.791 4.550 -0.004 0.000 0.335 105 Y C 0.327 176.113 175.900 -0.190 0.000 1.213 105 Y CA -0.248 57.789 58.100 -0.104 0.000 1.391 105 Y CB 0.949 39.346 38.460 -0.104 0.000 1.293 105 Y HN 0.086 nan 8.280 nan 0.000 0.557 106 D N 1.375 121.683 120.400 -0.154 0.000 2.350 106 D HA 0.289 4.927 4.640 -0.004 0.000 0.245 106 D C -1.243 174.729 176.300 -0.548 0.000 1.036 106 D CA -0.629 53.245 54.000 -0.211 0.000 0.848 106 D CB 1.686 42.436 40.800 -0.084 0.000 1.307 106 D HN 0.591 nan 8.370 nan 0.000 0.469 107 H N -0.048 118.956 119.070 -0.110 0.000 2.609 107 H HA 0.194 4.747 4.556 -0.004 0.000 0.344 107 H C -0.615 174.531 175.328 -0.303 0.000 1.040 107 H CA -0.966 54.894 56.048 -0.315 0.000 1.216 107 H CB 0.848 30.389 29.762 -0.368 0.000 1.529 107 H HN 0.294 nan 8.280 nan 0.000 0.519 108 Y N 1.073 121.402 120.300 0.048 0.000 2.810 108 Y HA 0.001 4.549 4.550 -0.004 0.000 0.332 108 Y C 0.611 176.528 175.900 0.028 0.000 1.243 108 Y CA -0.675 57.436 58.100 0.019 0.000 1.537 108 Y CB -0.263 38.203 38.460 0.010 0.000 1.265 108 Y HN 0.598 nan 8.280 nan 0.000 0.572 109 I N 5.185 125.868 120.570 0.188 0.000 2.775 109 I HA 0.018 4.186 4.170 -0.004 0.000 0.290 109 I C -0.385 175.863 176.117 0.219 0.000 1.203 109 I CA 0.072 61.432 61.300 0.100 0.000 1.433 109 I CB 0.263 38.302 38.000 0.065 0.000 1.354 109 I HN 0.745 nan 8.210 nan 0.000 0.579 110 I N 8.437 129.137 120.570 0.217 0.000 2.382 110 I HA 0.162 4.330 4.170 -0.004 0.000 0.285 110 I C 0.720 176.962 176.117 0.208 0.000 1.007 110 I CA -0.964 60.488 61.300 0.255 0.000 1.142 110 I CB 0.889 39.051 38.000 0.270 0.000 1.289 110 I HN 0.677 nan 8.210 nan 0.000 0.453 111 D N 4.022 124.505 120.400 0.137 0.000 2.400 111 D HA -0.146 4.492 4.640 -0.004 0.000 0.242 111 D C 0.915 177.264 176.300 0.083 0.000 1.077 111 D CA 0.500 54.558 54.000 0.097 0.000 0.943 111 D CB 0.259 41.096 40.800 0.061 0.000 0.882 111 D HN 0.534 nan 8.370 nan 0.000 0.529 112 S N 0.013 115.769 115.700 0.093 0.000 2.917 112 S HA -0.146 4.322 4.470 -0.004 0.000 0.251 112 S C 1.777 176.441 174.600 0.107 0.000 1.003 112 S CA 0.904 59.137 58.200 0.055 0.000 1.045 112 S CB -0.974 62.236 63.200 0.016 0.000 0.809 112 S HN 0.441 nan 8.310 nan 0.000 0.545 113 S N 0.515 116.308 115.700 0.154 0.000 2.400 113 S HA -0.146 4.322 4.470 -0.004 0.000 0.232 113 S C 1.818 176.517 174.600 0.165 0.000 1.025 113 S CA 1.454 59.791 58.200 0.228 0.000 0.993 113 S CB -1.401 61.864 63.200 0.108 0.000 0.808 113 S HN 0.791 nan 8.310 nan 0.000 0.478 114 T N -1.100 113.490 114.554 0.058 0.000 3.160 114 T HA 0.202 4.550 4.350 -0.004 0.000 0.257 114 T C 0.824 175.496 174.700 -0.046 0.000 1.147 114 T CA 0.608 62.717 62.100 0.015 0.000 1.064 114 T CB -0.350 68.517 68.868 -0.000 0.000 0.949 114 T HN 0.469 nan 8.240 nan 0.000 0.526 115 E N 0.133 120.260 120.200 -0.122 0.000 2.419 115 E HA 0.291 4.639 4.350 -0.004 0.000 0.190 115 E C -0.944 175.363 176.600 -0.489 0.000 1.040 115 E CA -0.230 55.988 56.400 -0.304 0.000 0.900 115 E CB 0.125 29.602 29.700 -0.373 0.000 1.054 115 E HN 0.618 nan 8.360 nan 0.000 0.462 116 Y N -0.006 120.270 120.300 -0.041 0.000 2.562 116 Y HA 0.429 4.977 4.550 -0.003 0.000 0.343 116 Y C -0.111 175.789 175.900 0.000 0.000 1.025 116 Y CA -1.260 56.832 58.100 -0.014 0.000 1.082 116 Y CB 1.675 40.140 38.460 0.008 0.000 1.264 116 Y HN -0.202 nan 8.280 nan 0.000 0.478 117 E N 1.048 121.368 120.200 0.200 0.000 2.234 117 E HA 0.541 4.889 4.350 -0.004 0.000 0.266 117 E C -1.782 174.900 176.600 0.136 0.000 0.877 117 E CA -0.736 55.739 56.400 0.124 0.000 0.758 117 E CB 1.664 31.408 29.700 0.074 0.000 1.170 117 E HN 0.455 nan 8.360 nan 0.000 0.415 118 V N 6.544 126.523 119.914 0.110 0.000 2.470 118 V HA 0.052 4.170 4.120 -0.004 0.000 0.276 118 V C 1.090 177.236 176.094 0.088 0.000 1.040 118 V CA 0.274 62.635 62.300 0.102 0.000 1.008 118 V CB 0.882 32.764 31.823 0.098 0.000 0.990 118 V HN 0.796 nan 8.190 nan 0.000 0.477 119 L N 4.067 125.344 121.223 0.090 0.000 2.556 119 L HA 0.513 4.851 4.340 -0.004 0.000 0.226 119 L C 1.137 178.045 176.870 0.063 0.000 1.089 119 L CA 0.814 55.699 54.840 0.075 0.000 0.864 119 L CB 0.143 42.252 42.059 0.083 0.000 1.067 119 L HN 0.881 nan 8.230 nan 0.000 0.477 120 G N 0.370 109.206 108.800 0.061 0.000 2.404 120 G HA2 0.080 4.038 3.960 -0.004 0.000 0.253 120 G HA3 0.080 4.038 3.960 -0.004 0.000 0.253 120 G C -1.947 172.967 174.900 0.024 0.000 1.253 120 G CA -0.208 44.919 45.100 0.045 0.000 0.917 120 G HN 0.293 nan 8.290 nan 0.000 0.480 121 N N -1.702 116.986 118.700 -0.021 0.000 2.732 121 N HA 0.532 5.269 4.740 -0.004 0.000 0.259 121 N C 1.148 176.541 175.510 -0.194 0.000 1.402 121 N CA -0.338 52.666 53.050 -0.077 0.000 0.829 121 N CB 1.367 39.839 38.487 -0.025 0.000 1.495 121 N HN 1.086 nan 8.380 nan 0.000 0.511 122 I N -3.432 116.936 120.570 -0.337 0.000 2.676 122 I HA -0.040 4.128 4.170 -0.004 0.000 0.259 122 I C 0.516 176.261 176.117 -0.620 0.000 1.194 122 I CA 0.969 61.962 61.300 -0.512 0.000 1.473 122 I CB -0.324 37.295 38.000 -0.635 0.000 1.096 122 I HN 0.418 nan 8.210 nan 0.000 0.443 123 Y N 1.788 121.807 120.300 -0.469 0.000 2.301 123 Y HA 0.082 4.630 4.550 -0.004 0.000 0.295 123 Y C 2.505 177.969 175.900 -0.727 0.000 1.119 123 Y CA 1.118 58.697 58.100 -0.867 0.000 1.162 123 Y CB -0.270 37.224 38.460 -1.610 0.000 1.046 123 Y HN 0.175 nan 8.280 nan 0.000 0.538 124 E N -0.529 119.472 120.200 -0.331 0.000 2.250 124 E HA 0.024 4.372 4.350 -0.004 0.000 0.192 124 E C 0.011 176.597 176.600 -0.023 0.000 0.986 124 E CA 0.477 56.788 56.400 -0.149 0.000 0.849 124 E CB 0.169 29.859 29.700 -0.017 0.000 0.797 124 E HN 0.366 nan 8.360 nan 0.000 0.482 125 N N 0.881 119.537 118.700 -0.072 0.000 2.642 125 N HA 0.091 4.829 4.740 -0.004 0.000 0.308 125 N C -2.252 173.209 175.510 -0.082 0.000 1.914 125 N CA -0.692 52.339 53.050 -0.033 0.000 0.893 125 N CB 1.173 39.655 38.487 -0.008 0.000 1.322 125 N HN 0.080 nan 8.380 nan 0.000 0.490 126 P HA -0.164 nan 4.420 nan 0.000 0.222 126 P C 1.361 178.606 177.300 -0.092 0.000 1.147 126 P CA 1.160 64.178 63.100 -0.136 0.000 0.790 126 P CB 0.363 31.994 31.700 -0.115 0.000 0.780 127 E N 1.121 121.302 120.200 -0.030 0.000 2.160 127 E HA -0.175 4.173 4.350 -0.004 0.000 0.195 127 E C 1.989 178.609 176.600 0.034 0.000 0.991 127 E CA 1.003 57.410 56.400 0.011 0.000 0.810 127 E CB -1.424 28.305 29.700 0.050 0.000 0.742 127 E HN 0.317 nan 8.360 nan 0.000 0.466 128 L N 0.326 121.556 121.223 0.012 0.000 2.353 128 L HA -0.065 4.273 4.340 -0.004 0.000 0.220 128 L C 2.399 179.267 176.870 -0.003 0.000 1.133 128 L CA 0.622 55.483 54.840 0.036 0.000 0.798 128 L CB -0.305 41.768 42.059 0.024 0.000 0.922 128 L HN 0.105 nan 8.230 nan 0.000 0.445 129 L N -0.981 120.147 121.223 -0.159 0.000 2.592 129 L HA 0.075 4.413 4.340 -0.004 0.000 0.227 129 L C 0.581 177.389 176.870 -0.103 0.000 1.127 129 L CA -0.057 54.590 54.840 -0.321 0.000 0.884 129 L CB -0.038 41.728 42.059 -0.488 0.000 1.065 129 L HN 0.179 nan 8.230 nan 0.000 0.457 130 E N 0.430 120.597 120.200 -0.056 0.000 2.289 130 E HA -0.021 4.327 4.350 -0.004 0.000 0.278 130 E C 0.094 176.648 176.600 -0.077 0.000 1.032 130 E CA -0.426 55.944 56.400 -0.049 0.000 0.854 130 E CB 1.173 30.869 29.700 -0.007 0.000 1.046 130 E HN 0.017 nan 8.360 nan 0.000 0.409 131 D N 1.907 122.236 120.400 -0.118 0.000 2.149 131 D HA -0.146 4.491 4.640 -0.004 0.000 0.198 131 D C 0.414 176.752 176.300 0.063 0.000 0.990 131 D CA 1.296 55.206 54.000 -0.150 0.000 0.839 131 D CB 0.127 40.889 40.800 -0.062 0.000 0.948 131 D HN 0.400 nan 8.370 nan 0.000 0.460 132 D N -1.149 119.294 120.400 0.071 0.000 2.368 132 D HA 0.154 4.791 4.640 -0.004 0.000 0.218 132 D C 0.363 176.756 176.300 0.156 0.000 1.112 132 D CA 0.048 54.115 54.000 0.111 0.000 0.834 132 D CB 0.596 41.443 40.800 0.077 0.000 0.953 132 D HN 0.302 nan 8.370 nan 0.000 0.505 133 N N -1.230 117.574 118.700 0.174 0.000 2.461 133 N HA -0.146 4.591 4.740 -0.004 0.000 0.231 133 N C -0.006 175.678 175.510 0.290 0.000 1.660 133 N CA 0.430 53.612 53.050 0.219 0.000 3.296 133 N CB -0.172 38.425 38.487 0.185 0.000 1.509 133 N HN 0.414 nan 8.380 nan 0.000 1.132 134 H N -2.161 116.931 119.070 0.035 0.000 2.848 134 H HA 0.816 5.369 4.556 -0.004 0.000 0.257 134 H C -1.597 173.741 175.328 0.017 0.000 1.477 134 H CA -0.803 55.260 56.048 0.025 0.000 1.143 134 H CB 0.733 30.516 29.762 0.035 0.000 1.820 134 H HN 0.362 nan 8.280 nan 0.000 0.594 135 A N 0.000 122.701 122.820 -0.199 0.000 2.254 135 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 135 A CA 0.000 51.929 52.037 -0.179 0.000 0.836 135 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486