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 1nf5_1_C DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.729 174.700 0.049 0.000 1.109 1 T CA 0.000 62.123 62.100 0.038 0.000 1.349 1 T CB 0.000 68.888 68.868 0.034 0.000 0.612 2 E N 2.538 122.771 120.200 0.055 0.000 2.052 2 E HA 0.387 4.735 4.350 -0.003 0.000 0.283 2 E C -0.005 176.654 176.600 0.098 0.000 1.071 2 E CA -0.290 56.159 56.400 0.081 0.000 0.851 2 E CB 0.625 30.369 29.700 0.074 0.000 1.066 2 E HN 0.359 nan 8.360 nan 0.000 0.396 3 L N 1.993 123.285 121.223 0.115 0.000 2.479 3 L HA 0.324 4.662 4.340 -0.003 0.000 0.249 3 L C 1.029 177.962 176.870 0.104 0.000 1.178 3 L CA -0.536 54.343 54.840 0.064 0.000 0.811 3 L CB 0.678 42.727 42.059 -0.017 0.000 1.187 3 L HN 0.507 nan 8.230 nan 0.000 0.480 4 T N -3.378 111.184 114.554 0.013 0.000 2.944 4 T HA 0.206 4.554 4.350 -0.003 0.000 0.284 4 T C 0.708 175.306 174.700 -0.170 0.000 1.010 4 T CA -0.844 61.283 62.100 0.046 0.000 1.025 4 T CB 1.739 70.628 68.868 0.035 0.000 1.079 4 T HN 0.644 nan 8.240 nan 0.000 0.516 5 K N -0.307 120.050 120.400 -0.073 0.000 2.103 5 K HA -0.125 4.194 4.320 -0.003 0.000 0.207 5 K C 1.975 178.491 176.600 -0.141 0.000 1.048 5 K CA 1.559 57.723 56.287 -0.206 0.000 0.930 5 K CB -0.570 32.038 32.500 0.180 0.000 0.716 5 K HN 0.719 nan 8.250 nan 0.000 0.444 6 c N 1.038 119.608 118.600 -0.050 0.000 2.446 6 c HA -0.000 4.568 4.570 -0.003 0.000 0.277 6 c C 2.398 176.471 174.090 -0.028 0.000 1.275 6 c CA 0.695 57.011 56.329 -0.021 0.000 1.727 6 c CB -0.515 41.991 42.510 -0.005 0.000 2.010 6 c HN 0.520 nan 8.230 nan 0.000 0.486 7 K N 0.493 120.860 120.400 -0.056 0.000 2.057 7 K HA -0.128 4.190 4.320 -0.003 0.000 0.207 7 K C 1.896 178.462 176.600 -0.056 0.000 1.049 7 K CA 1.287 57.554 56.287 -0.032 0.000 0.931 7 K CB -0.361 32.117 32.500 -0.037 0.000 0.714 7 K HN 0.335 nan 8.250 nan 0.000 0.440 8 V N 1.789 121.591 119.914 -0.187 0.000 2.255 8 V HA -0.294 3.824 4.120 -0.003 0.000 0.247 8 V C 2.537 178.543 176.094 -0.146 0.000 1.051 8 V CA 2.318 64.474 62.300 -0.239 0.000 1.018 8 V CB -0.697 30.814 31.823 -0.521 0.000 0.641 8 V HN 0.468 nan 8.190 nan 0.000 0.445 9 S N -0.288 115.350 115.700 -0.104 0.000 2.382 9 S HA -0.324 4.144 4.470 -0.003 0.000 0.228 9 S C 1.949 176.545 174.600 -0.007 0.000 1.027 9 S CA 1.997 60.179 58.200 -0.030 0.000 0.991 9 S CB -0.720 62.492 63.200 0.020 0.000 0.823 9 S HN 0.788 nan 8.310 nan 0.000 0.469 10 H N 2.083 121.123 119.070 -0.051 0.000 2.326 10 H HA 0.269 4.824 4.556 -0.002 0.000 0.301 10 H C 2.238 177.542 175.328 -0.040 0.000 1.081 10 H CA 1.574 57.601 56.048 -0.034 0.000 1.334 10 H CB -0.809 28.934 29.762 -0.031 0.000 1.385 10 H HN 0.453 nan 8.280 nan 0.000 0.504 11 A N 0.971 123.748 122.820 -0.071 0.000 1.933 11 A HA -0.094 4.225 4.320 -0.003 0.000 0.218 11 A C 2.247 179.747 177.584 -0.139 0.000 1.175 11 A CA 1.666 53.642 52.037 -0.102 0.000 0.628 11 A CB -0.902 18.077 19.000 -0.034 0.000 0.814 11 A HN 0.695 nan 8.150 nan 0.000 0.444 12 I N -5.097 115.393 120.570 -0.134 0.000 3.875 12 I HA 0.143 4.312 4.170 -0.003 0.000 0.329 12 I C 1.213 177.247 176.117 -0.139 0.000 1.295 12 I CA -0.030 61.187 61.300 -0.139 0.000 1.129 12 I CB 0.040 37.941 38.000 -0.166 0.000 1.008 12 I HN -0.124 nan 8.210 nan 0.000 0.413 13 K N 1.851 122.164 120.400 -0.145 0.000 2.163 13 K HA -0.222 4.096 4.320 -0.003 0.000 0.210 13 K C 0.978 177.545 176.600 -0.055 0.000 1.048 13 K CA 1.835 58.060 56.287 -0.103 0.000 0.928 13 K CB -0.430 31.969 32.500 -0.169 0.000 0.716 13 K HN 0.536 nan 8.250 nan 0.000 0.459 14 D N 0.240 120.595 120.400 -0.075 0.000 2.363 14 D HA -0.046 4.592 4.640 -0.003 0.000 0.220 14 D C 1.595 177.915 176.300 0.034 0.000 0.994 14 D CA 0.299 54.289 54.000 -0.016 0.000 0.890 14 D CB 0.018 40.791 40.800 -0.044 0.000 0.906 14 D HN 0.252 nan 8.370 nan 0.000 0.530 15 I N 0.528 121.068 120.570 -0.050 0.000 3.728 15 I HA -0.069 4.099 4.170 -0.003 0.000 0.307 15 I C 0.132 176.388 176.117 0.231 0.000 1.276 15 I CA -0.059 61.202 61.300 -0.066 0.000 1.285 15 I CB 0.399 38.179 38.000 -0.366 0.000 1.038 15 I HN -0.283 nan 8.210 nan 0.000 0.445 16 D N 1.072 121.578 120.400 0.176 0.000 2.531 16 D HA 0.112 4.751 4.640 -0.003 0.000 0.239 16 D C 1.161 177.580 176.300 0.198 0.000 1.144 16 D CA 1.587 55.706 54.000 0.199 0.000 0.869 16 D CB 0.651 41.520 40.800 0.116 0.000 1.160 16 D HN 0.511 nan 8.370 nan 0.000 0.484 17 G N 3.019 111.928 108.800 0.182 0.000 2.299 17 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.237 17 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.237 17 G C 0.333 175.279 174.900 0.077 0.000 1.027 17 G CA 0.211 45.363 45.100 0.086 0.000 0.619 17 G HN 0.550 nan 8.290 nan 0.000 0.513 18 Y N 0.896 121.239 120.300 0.070 0.000 2.811 18 Y HA 0.274 4.822 4.550 -0.003 0.000 0.334 18 Y C 1.602 177.539 175.900 0.062 0.000 1.247 18 Y CA 1.862 59.997 58.100 0.059 0.000 1.526 18 Y CB 0.509 39.003 38.460 0.057 0.000 1.284 18 Y HN 0.474 nan 8.280 nan 0.000 0.586 19 Q N 2.388 122.279 119.800 0.152 0.000 2.439 19 Q HA -0.255 4.084 4.340 -0.003 0.000 0.247 19 Q C 0.989 177.014 176.000 0.043 0.000 0.899 19 Q CA 1.580 57.441 55.803 0.097 0.000 1.201 19 Q CB -1.501 27.312 28.738 0.125 0.000 1.608 19 Q HN 1.294 nan 8.270 nan 0.000 0.563 20 G N -1.489 107.333 108.800 0.037 0.000 2.153 20 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.252 20 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.252 20 G C -0.003 174.902 174.900 0.008 0.000 0.994 20 G CA 0.144 45.256 45.100 0.019 0.000 0.698 20 G HN 0.420 nan 8.290 nan 0.000 0.521 21 I N 1.896 122.469 120.570 0.005 0.000 2.331 21 I HA 0.458 4.627 4.170 -0.003 0.000 0.292 21 I C 1.151 177.293 176.117 0.042 0.000 0.998 21 I CA -0.671 60.576 61.300 -0.088 0.000 1.267 21 I CB 0.971 38.763 38.000 -0.347 0.000 1.386 21 I HN 0.362 nan 8.210 nan 0.000 0.476 22 S N 6.065 121.783 115.700 0.030 0.000 2.681 22 S HA 0.469 4.937 4.470 -0.003 0.000 0.270 22 S C 1.135 175.841 174.600 0.175 0.000 1.209 22 S CA -0.733 57.530 58.200 0.105 0.000 0.988 22 S CB 1.380 64.626 63.200 0.078 0.000 1.006 22 S HN 0.547 nan 8.310 nan 0.000 0.558 23 L N 0.306 121.639 121.223 0.184 0.000 2.141 23 L HA -0.060 4.279 4.340 -0.003 0.000 0.209 23 L C 2.260 179.232 176.870 0.170 0.000 1.094 23 L CA 0.902 55.863 54.840 0.201 0.000 0.763 23 L CB -0.640 41.497 42.059 0.130 0.000 0.908 23 L HN 0.694 nan 8.230 nan 0.000 0.437 24 L N -0.630 120.676 121.223 0.138 0.000 2.027 24 L HA -0.202 4.137 4.340 -0.003 0.000 0.206 24 L C 2.434 179.336 176.870 0.053 0.000 1.074 24 L CA 1.379 56.313 54.840 0.156 0.000 0.745 24 L CB -0.551 41.609 42.059 0.169 0.000 0.898 24 L HN 0.292 nan 8.230 nan 0.000 0.433 25 E N -0.606 119.598 120.200 0.006 0.000 2.110 25 E HA -0.240 4.108 4.350 -0.003 0.000 0.193 25 E C 2.079 178.561 176.600 -0.197 0.000 0.988 25 E CA 1.514 57.853 56.400 -0.100 0.000 0.804 25 E CB -0.164 29.496 29.700 -0.067 0.000 0.745 25 E HN 0.477 nan 8.360 nan 0.000 0.458 26 W N 0.753 121.987 121.300 -0.109 0.000 2.381 26 W HA -0.121 4.539 4.660 -0.001 0.000 0.301 26 W C 2.604 179.013 176.519 -0.183 0.000 1.205 26 W CA 0.858 58.099 57.345 -0.174 0.000 1.285 26 W CB -0.097 29.277 29.460 -0.144 0.000 1.133 26 W HN 0.079 nan 8.180 nan 0.000 0.521 27 A N -0.762 122.124 122.820 0.110 0.000 1.940 27 A HA -0.287 4.032 4.320 -0.003 0.000 0.219 27 A C 1.885 179.337 177.584 -0.221 0.000 1.176 27 A CA 1.782 53.887 52.037 0.114 0.000 0.631 27 A CB -1.530 17.618 19.000 0.246 0.000 0.814 27 A HN 0.472 nan 8.150 nan 0.000 0.446 28 c N -1.088 117.021 118.600 -0.819 0.000 2.462 28 c HA -0.049 4.520 4.570 -0.003 0.000 0.278 28 c C 2.665 176.397 174.090 -0.596 0.000 1.253 28 c CA 1.312 56.620 56.329 -1.701 0.000 1.713 28 c CB -1.388 40.190 42.510 -1.553 0.000 2.049 28 c HN 0.414 nan 8.230 nan 0.000 0.477 29 V N 1.535 121.291 119.914 -0.263 0.000 2.287 29 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 29 V C 2.473 178.588 176.094 0.034 0.000 1.053 29 V CA 2.483 64.754 62.300 -0.047 0.000 1.027 29 V CB -0.722 31.004 31.823 -0.161 0.000 0.646 29 V HN 0.620 nan 8.190 nan 0.000 0.447 30 L N -1.426 119.824 121.223 0.045 0.000 2.141 30 L HA -0.132 4.207 4.340 -0.003 0.000 0.209 30 L C 2.350 179.202 176.870 -0.030 0.000 1.094 30 L CA 1.447 56.320 54.840 0.054 0.000 0.763 30 L CB -0.621 41.454 42.059 0.026 0.000 0.908 30 L HN 0.362 nan 8.230 nan 0.000 0.437 31 F N 0.865 120.637 119.950 -0.296 0.000 2.102 31 F HA -0.248 4.277 4.527 -0.003 0.000 0.298 31 F C 2.421 177.953 175.800 -0.447 0.000 1.105 31 F CA 1.893 59.428 58.000 -0.774 0.000 1.239 31 F CB -0.307 38.267 39.000 -0.712 0.000 0.991 31 F HN 0.093 nan 8.300 nan 0.000 0.474 32 H N -1.516 117.486 119.070 -0.113 0.000 2.495 32 H HA -0.035 4.520 4.556 -0.003 0.000 0.287 32 H C 2.050 177.310 175.328 -0.114 0.000 1.033 32 H CA 1.474 57.460 56.048 -0.103 0.000 1.307 32 H CB -0.119 29.680 29.762 0.061 0.000 1.401 32 H HN 0.229 nan 8.280 nan 0.000 0.555 33 T N -1.050 113.531 114.554 0.044 0.000 2.852 33 T HA -0.086 4.263 4.350 -0.003 0.000 0.256 33 T C 1.869 176.571 174.700 0.003 0.000 1.038 33 T CA 1.465 63.623 62.100 0.096 0.000 1.141 33 T CB 0.002 69.026 68.868 0.261 0.000 0.869 33 T HN 0.438 nan 8.240 nan 0.000 0.439 34 S N -0.792 114.859 115.700 -0.081 0.000 2.787 34 S HA 0.453 4.922 4.470 -0.003 0.000 0.255 34 S C 1.504 175.976 174.600 -0.214 0.000 1.051 34 S CA 0.473 58.616 58.200 -0.096 0.000 1.124 34 S CB 0.391 63.582 63.200 -0.014 0.000 1.104 34 S HN 0.659 nan 8.310 nan 0.000 0.623 35 G N 1.381 109.896 108.800 -0.475 0.000 2.225 35 G HA2 -0.329 3.630 3.960 -0.003 0.000 0.267 35 G HA3 -0.329 3.630 3.960 -0.003 0.000 0.267 35 G C 0.319 175.010 174.900 -0.348 0.000 1.024 35 G CA 0.227 44.892 45.100 -0.725 0.000 0.784 35 G HN 0.835 nan 8.290 nan 0.000 0.507 36 Y N -2.364 117.861 120.300 -0.125 0.000 4.604 36 Y HA -0.182 4.366 4.550 -0.003 0.000 0.230 36 Y C 0.870 176.744 175.900 -0.042 0.000 1.066 36 Y CA 0.390 58.459 58.100 -0.052 0.000 1.990 36 Y CB -2.197 36.282 38.460 0.031 0.000 1.619 36 Y HN 0.569 nan 8.280 nan 0.000 0.649 37 D N 1.016 121.456 120.400 0.067 0.000 2.365 37 D HA 0.220 4.858 4.640 -0.003 0.000 0.237 37 D C 1.328 177.655 176.300 0.047 0.000 1.190 37 D CA 0.738 54.765 54.000 0.045 0.000 0.867 37 D CB 0.897 41.701 40.800 0.006 0.000 1.050 37 D HN 0.346 nan 8.370 nan 0.000 0.491 38 T N 0.946 115.532 114.554 0.054 0.000 3.025 38 T HA -0.179 4.169 4.350 -0.003 0.000 0.270 38 T C 1.115 175.858 174.700 0.072 0.000 1.126 38 T CA 1.110 63.247 62.100 0.061 0.000 1.105 38 T CB -0.042 68.858 68.868 0.054 0.000 0.884 38 T HN 0.457 nan 8.240 nan 0.000 0.522 39 Q N 0.445 120.279 119.800 0.056 0.000 2.198 39 Q HA 0.532 4.870 4.340 -0.003 0.000 0.209 39 Q C 0.523 176.545 176.000 0.037 0.000 0.848 39 Q CA -0.420 55.418 55.803 0.058 0.000 0.974 39 Q CB 0.663 29.428 28.738 0.045 0.000 1.115 39 Q HN 0.657 nan 8.270 nan 0.000 0.494 40 A N 0.952 123.788 122.820 0.027 0.000 2.511 40 A HA 0.299 4.617 4.320 -0.003 0.000 0.242 40 A C -0.144 177.411 177.584 -0.049 0.000 1.069 40 A CA 0.209 52.240 52.037 -0.010 0.000 0.763 40 A CB 0.439 19.433 19.000 -0.009 0.000 1.001 40 A HN 0.127 nan 8.150 nan 0.000 0.498 41 V N 4.008 123.859 119.914 -0.105 0.000 2.524 41 V HA 0.438 4.556 4.120 -0.003 0.000 0.297 41 V C -0.646 175.337 176.094 -0.185 0.000 1.035 41 V CA -0.381 61.778 62.300 -0.235 0.000 0.867 41 V CB 1.645 33.338 31.823 -0.216 0.000 1.004 41 V HN 0.698 nan 8.190 nan 0.000 0.426 42 V N 4.586 124.376 119.914 -0.206 0.000 2.638 42 V HA 0.509 4.628 4.120 -0.003 0.000 0.306 42 V C -0.349 175.668 176.094 -0.129 0.000 1.052 42 V CA -0.973 61.249 62.300 -0.129 0.000 0.885 42 V CB 2.363 34.136 31.823 -0.085 0.000 0.999 42 V HN 0.821 nan 8.190 nan 0.000 0.424 43 N N 3.266 121.911 118.700 -0.092 0.000 2.514 43 N HA 0.303 5.042 4.740 -0.003 0.000 0.277 43 N C -0.789 174.686 175.510 -0.058 0.000 1.126 43 N CA -0.172 52.835 53.050 -0.071 0.000 0.978 43 N CB 1.497 39.956 38.487 -0.046 0.000 1.106 43 N HN 0.736 nan 8.380 nan 0.000 0.461 44 D N 2.023 122.388 120.400 -0.058 0.000 2.364 44 D HA 0.118 4.757 4.640 -0.003 0.000 0.251 44 D C -0.723 175.546 176.300 -0.051 0.000 1.282 44 D CA -0.356 53.611 54.000 -0.054 0.000 0.927 44 D CB -0.359 40.402 40.800 -0.065 0.000 1.267 44 D HN 0.339 nan 8.370 nan 0.000 0.531 45 N N 2.609 121.290 118.700 -0.033 0.000 2.708 45 N HA -0.181 4.557 4.740 -0.003 0.000 0.255 45 N C 0.938 176.440 175.510 -0.013 0.000 1.046 45 N CA 1.376 54.413 53.050 -0.021 0.000 0.715 45 N CB -0.962 37.511 38.487 -0.022 0.000 0.895 45 N HN 0.885 nan 8.380 nan 0.000 0.545 46 G N -1.664 107.137 108.800 0.002 0.000 2.234 46 G HA2 -0.341 3.618 3.960 -0.003 0.000 0.260 46 G HA3 -0.341 3.618 3.960 -0.003 0.000 0.260 46 G C 0.157 175.074 174.900 0.027 0.000 0.987 46 G CA 1.201 46.325 45.100 0.040 0.000 0.625 46 G HN 1.420 nan 8.290 nan 0.000 0.532 47 S N -1.085 114.577 115.700 -0.064 0.000 2.715 47 S HA 0.870 5.338 4.470 -0.003 0.000 0.307 47 S C -0.530 174.024 174.600 -0.076 0.000 1.119 47 S CA 0.332 58.446 58.200 -0.144 0.000 0.937 47 S CB 2.681 65.679 63.200 -0.337 0.000 1.150 47 S HN 0.713 nan 8.310 nan 0.000 0.521 48 T N 1.419 115.947 114.554 -0.043 0.000 2.886 48 T HA 0.502 4.850 4.350 -0.003 0.000 0.292 48 T C -1.260 173.411 174.700 -0.048 0.000 1.012 48 T CA -0.662 61.390 62.100 -0.079 0.000 0.982 48 T CB 1.431 70.242 68.868 -0.096 0.000 1.018 48 T HN 0.705 nan 8.240 nan 0.000 0.451 49 E N 1.567 121.676 120.200 -0.151 0.000 2.179 49 E HA 0.475 4.824 4.350 -0.003 0.000 0.275 49 E C -1.304 175.192 176.600 -0.173 0.000 0.945 49 E CA -0.791 55.611 56.400 0.003 0.000 0.792 49 E CB 1.621 31.345 29.700 0.041 0.000 1.125 49 E HN 0.521 nan 8.360 nan 0.000 0.397 50 Y N 0.670 121.030 120.300 0.099 0.000 2.393 50 Y HA 0.490 5.040 4.550 0.000 0.000 0.341 50 Y C 0.909 176.886 175.900 0.128 0.000 0.988 50 Y CA -0.034 58.124 58.100 0.097 0.000 1.078 50 Y CB 2.005 40.516 38.460 0.085 0.000 1.203 50 Y HN 0.829 nan 8.280 nan 0.000 0.453 51 G N 1.470 110.405 108.800 0.225 0.000 2.697 51 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.240 51 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.240 51 G C 0.534 175.532 174.900 0.164 0.000 1.346 51 G CA 0.053 45.267 45.100 0.190 0.000 0.887 51 G HN 0.852 nan 8.290 nan 0.000 0.569 52 L N -0.888 120.412 121.223 0.129 0.000 2.021 52 L HA 0.052 4.391 4.340 -0.003 0.000 0.215 52 L C 2.534 179.386 176.870 -0.029 0.000 1.074 52 L CA 3.089 57.928 54.840 -0.002 0.000 0.760 52 L CB -0.605 41.375 42.059 -0.130 0.000 0.889 52 L HN 0.541 nan 8.230 nan 0.000 0.433 53 F N -0.890 119.167 119.950 0.180 0.000 2.789 53 F HA 0.107 4.634 4.527 -0.001 0.000 0.300 53 F C 0.958 177.063 175.800 0.507 0.000 1.132 53 F CA -0.024 58.200 58.000 0.373 0.000 1.404 53 F CB -0.092 39.089 39.000 0.303 0.000 1.114 53 F HN 0.077 nan 8.300 nan 0.000 0.584 54 Q N 0.925 120.989 119.800 0.441 0.000 2.453 54 Q HA -0.207 4.131 4.340 -0.003 0.000 0.330 54 Q C -0.314 175.900 176.000 0.357 0.000 1.417 54 Q CA 0.573 56.566 55.803 0.317 0.000 0.902 54 Q CB -1.965 26.913 28.738 0.234 0.000 1.154 54 Q HN 0.457 nan 8.270 nan 0.000 0.395 55 I N 0.550 121.322 120.570 0.337 0.000 2.496 55 I HA 0.061 4.229 4.170 -0.003 0.000 0.285 55 I C 1.106 177.417 176.117 0.324 0.000 1.080 55 I CA 0.139 61.565 61.300 0.211 0.000 1.404 55 I CB 1.147 39.217 38.000 0.116 0.000 1.403 55 I HN 0.143 nan 8.210 nan 0.000 0.539 56 S N 3.893 119.819 115.700 0.377 0.000 2.565 56 S HA 0.074 4.542 4.470 -0.003 0.000 0.274 56 S C 0.817 175.565 174.600 0.247 0.000 1.309 56 S CA -0.826 57.572 58.200 0.331 0.000 1.043 56 S CB 0.766 64.156 63.200 0.317 0.000 0.939 56 S HN 0.692 nan 8.310 nan 0.000 0.504 57 D N 3.667 124.149 120.400 0.137 0.000 2.349 57 D HA -0.053 4.586 4.640 -0.003 0.000 0.224 57 D C 1.482 177.622 176.300 -0.266 0.000 1.029 57 D CA 0.234 54.245 54.000 0.017 0.000 0.879 57 D CB -0.185 40.687 40.800 0.120 0.000 0.906 57 D HN 0.612 nan 8.370 nan 0.000 0.528 58 R N -0.736 119.428 120.500 -0.561 0.000 2.090 58 R HA -0.039 4.299 4.340 -0.003 0.000 0.228 58 R C 0.589 176.354 176.300 -0.892 0.000 1.110 58 R CA 1.228 56.587 56.100 -1.236 0.000 0.973 58 R CB 0.005 29.424 30.300 -1.469 0.000 0.869 58 R HN 0.224 nan 8.270 nan 0.000 0.440 59 F N -3.777 115.998 119.950 -0.291 0.000 2.754 59 F HA 0.228 4.753 4.527 -0.004 0.000 0.316 59 F C 1.055 176.498 175.800 -0.595 0.000 0.959 59 F CA -0.805 56.887 58.000 -0.512 0.000 1.148 59 F CB -0.294 38.155 39.000 -0.919 0.000 0.951 59 F HN -0.066 nan 8.300 nan 0.000 0.625 60 W N 0.811 122.186 121.300 0.126 0.000 2.525 60 W HA 0.238 4.895 4.660 -0.005 0.000 0.288 60 W C 0.939 177.448 176.519 -0.016 0.000 1.200 60 W CA 0.326 57.685 57.345 0.023 0.000 1.349 60 W CB -0.374 29.057 29.460 -0.049 0.000 1.102 60 W HN 0.010 nan 8.180 nan 0.000 0.558 61 c N -0.445 118.245 118.600 0.150 0.000 2.848 61 c HA 0.748 5.316 4.570 -0.003 0.000 0.317 61 c C -0.324 173.761 174.090 -0.010 0.000 1.260 61 c CA -1.774 54.577 56.329 0.035 0.000 1.656 61 c CB 1.240 43.730 42.510 -0.032 0.000 2.174 61 c HN 0.163 nan 8.230 nan 0.000 0.479 62 K N 1.554 121.933 120.400 -0.036 0.000 2.234 62 K HA 0.616 4.935 4.320 -0.003 0.000 0.277 62 K C 0.065 176.629 176.600 -0.060 0.000 1.038 62 K CA 0.170 56.445 56.287 -0.021 0.000 0.888 62 K CB 0.935 33.428 32.500 -0.010 0.000 1.091 62 K HN 1.081 nan 8.250 nan 0.000 0.467 63 S N 1.778 117.469 115.700 -0.015 0.000 2.689 63 S HA 0.190 4.659 4.470 -0.003 0.000 0.306 63 S C 0.854 175.479 174.600 0.042 0.000 1.104 63 S CA -0.624 57.567 58.200 -0.014 0.000 0.973 63 S CB 1.517 64.738 63.200 0.036 0.000 1.121 63 S HN 0.589 nan 8.310 nan 0.000 0.523 64 S N 0.003 115.731 115.700 0.047 0.000 2.402 64 S HA -0.081 4.387 4.470 -0.003 0.000 0.229 64 S C 1.446 176.080 174.600 0.057 0.000 1.021 64 S CA 1.545 59.770 58.200 0.042 0.000 0.974 64 S CB -0.735 62.490 63.200 0.041 0.000 0.800 64 S HN 0.738 nan 8.310 nan 0.000 0.484 65 E N -0.239 120.021 120.200 0.099 0.000 2.208 65 E HA 0.175 4.524 4.350 -0.003 0.000 0.193 65 E C -0.034 176.657 176.600 0.151 0.000 0.988 65 E CA 0.534 57.006 56.400 0.120 0.000 0.828 65 E CB -0.020 29.776 29.700 0.160 0.000 0.763 65 E HN 0.543 nan 8.360 nan 0.000 0.478 66 F N 0.032 119.979 119.950 -0.004 0.000 2.449 66 F HA 0.292 4.817 4.527 -0.004 0.000 0.344 66 F C -2.015 173.766 175.800 -0.032 0.000 1.180 66 F CA -2.608 55.377 58.000 -0.025 0.000 1.209 66 F CB 1.362 40.337 39.000 -0.041 0.000 1.440 66 F HN -0.058 nan 8.300 nan 0.000 0.526 67 P HA -0.276 nan 4.420 nan 0.000 0.216 67 P C 1.305 178.537 177.300 -0.113 0.000 1.157 67 P CA 1.593 64.620 63.100 -0.122 0.000 0.880 67 P CB 0.114 31.720 31.700 -0.157 0.000 0.791 68 E N -0.135 119.916 120.200 -0.247 0.000 2.512 68 E HA -0.016 4.333 4.350 -0.003 0.000 0.195 68 E C 0.326 176.978 176.600 0.085 0.000 1.083 68 E CA 0.167 56.500 56.400 -0.112 0.000 0.873 68 E CB -0.678 28.918 29.700 -0.173 0.000 0.897 68 E HN 0.054 nan 8.360 nan 0.000 0.514 69 S N 0.875 116.708 115.700 0.222 0.000 2.549 69 S HA -0.007 4.461 4.470 -0.003 0.000 0.286 69 S C 0.622 175.282 174.600 0.100 0.000 1.314 69 S CA -0.272 58.073 58.200 0.243 0.000 1.062 69 S CB 0.796 64.127 63.200 0.219 0.000 0.865 69 S HN 0.145 nan 8.310 nan 0.000 0.498 70 E N 3.229 123.474 120.200 0.075 0.000 2.418 70 E HA -0.048 4.300 4.350 -0.003 0.000 0.197 70 E C 0.712 177.300 176.600 -0.021 0.000 1.026 70 E CA 0.416 56.819 56.400 0.005 0.000 0.862 70 E CB -0.377 29.295 29.700 -0.047 0.000 0.799 70 E HN 0.877 nan 8.360 nan 0.000 0.518 71 N N 0.344 119.036 118.700 -0.013 0.000 2.688 71 N HA -0.252 4.486 4.740 -0.003 0.000 0.258 71 N C 0.333 175.835 175.510 -0.013 0.000 1.016 71 N CA -0.173 52.876 53.050 -0.003 0.000 0.747 71 N CB -0.729 37.760 38.487 0.005 0.000 0.895 71 N HN 0.221 nan 8.380 nan 0.000 0.543 72 I N -0.612 119.924 120.570 -0.056 0.000 2.264 72 I HA -0.320 3.849 4.170 -0.003 0.000 0.248 72 I C 2.144 178.301 176.117 0.066 0.000 1.111 72 I CA 1.195 62.474 61.300 -0.035 0.000 1.382 72 I CB -0.259 37.647 38.000 -0.157 0.000 1.060 72 I HN 0.546 nan 8.210 nan 0.000 0.418 73 c N 0.934 119.609 118.600 0.124 0.000 2.500 73 c HA 0.196 4.764 4.570 -0.003 0.000 0.273 73 c C 1.777 175.887 174.090 0.034 0.000 1.428 73 c CA 0.449 56.833 56.329 0.092 0.000 1.766 73 c CB -1.503 41.068 42.510 0.101 0.000 1.817 73 c HN 0.779 nan 8.230 nan 0.000 0.543 74 G N 1.209 110.023 108.800 0.024 0.000 2.295 74 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.287 74 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.287 74 G C -0.357 174.541 174.900 -0.004 0.000 1.055 74 G CA 0.598 45.701 45.100 0.005 0.000 0.922 74 G HN 0.633 nan 8.290 nan 0.000 0.503 75 I N -0.674 119.893 120.570 -0.005 0.000 2.827 75 I HA 0.614 4.782 4.170 -0.003 0.000 0.298 75 I C 0.304 176.398 176.117 -0.038 0.000 1.235 75 I CA -0.811 60.477 61.300 -0.020 0.000 1.021 75 I CB 1.988 39.975 38.000 -0.021 0.000 1.259 75 I HN 0.235 nan 8.210 nan 0.000 0.427 76 S N 4.162 119.833 115.700 -0.049 0.000 2.549 76 S HA 0.088 4.556 4.470 -0.003 0.000 0.279 76 S C 1.126 175.645 174.600 -0.136 0.000 1.321 76 S CA -0.462 57.691 58.200 -0.078 0.000 1.054 76 S CB 0.783 63.948 63.200 -0.058 0.000 0.899 76 S HN 0.800 nan 8.310 nan 0.000 0.497 77 c N 3.542 121.987 118.600 -0.257 0.000 2.410 77 c HA -0.051 4.518 4.570 -0.003 0.000 0.281 77 c C 2.108 175.967 174.090 -0.385 0.000 1.318 77 c CA 0.360 56.386 56.329 -0.505 0.000 1.776 77 c CB -1.270 40.514 42.510 -1.209 0.000 1.942 77 c HN 0.841 nan 8.230 nan 0.000 0.508 78 D N 0.722 120.997 120.400 -0.208 0.000 2.264 78 D HA -0.082 4.556 4.640 -0.003 0.000 0.208 78 D C 2.056 178.352 176.300 -0.008 0.000 0.966 78 D CA 0.841 54.812 54.000 -0.048 0.000 0.864 78 D CB -0.333 40.460 40.800 -0.012 0.000 0.933 78 D HN 0.427 nan 8.370 nan 0.000 0.499 79 K N 0.405 120.785 120.400 -0.032 0.000 2.442 79 K HA 0.014 4.332 4.320 -0.003 0.000 0.198 79 K C 1.710 178.321 176.600 0.018 0.000 1.042 79 K CA 0.176 56.459 56.287 -0.008 0.000 0.958 79 K CB 0.012 32.500 32.500 -0.021 0.000 0.766 79 K HN 0.306 nan 8.250 nan 0.000 0.474 80 L N 0.273 121.515 121.223 0.031 0.000 2.628 80 L HA 0.142 4.480 4.340 -0.003 0.000 0.229 80 L C 1.231 178.188 176.870 0.145 0.000 1.137 80 L CA 0.051 54.949 54.840 0.096 0.000 0.909 80 L CB 0.054 42.188 42.059 0.125 0.000 1.137 80 L HN -0.043 nan 8.230 nan 0.000 0.470 81 L N -0.146 121.151 121.223 0.124 0.000 2.769 81 L HA 0.163 4.501 4.340 -0.003 0.000 0.240 81 L C 0.097 177.017 176.870 0.083 0.000 1.163 81 L CA -0.335 54.582 54.840 0.128 0.000 0.962 81 L CB -0.110 42.041 42.059 0.154 0.000 1.258 81 L HN 0.260 nan 8.230 nan 0.000 0.513 82 D N -2.933 117.507 120.400 0.067 0.000 2.569 82 D HA 0.139 4.778 4.640 -0.003 0.000 0.266 82 D C 0.139 176.467 176.300 0.047 0.000 1.164 82 D CA -0.613 53.417 54.000 0.049 0.000 1.071 82 D CB 0.704 41.526 40.800 0.036 0.000 1.183 82 D HN -0.250 nan 8.370 nan 0.000 0.613 83 D N -1.225 119.197 120.400 0.036 0.000 2.339 83 D HA 0.059 4.698 4.640 -0.003 0.000 0.217 83 D C -0.394 175.922 176.300 0.027 0.000 1.050 83 D CA 0.255 54.274 54.000 0.031 0.000 0.856 83 D CB 0.131 40.947 40.800 0.026 0.000 0.922 83 D HN 0.241 nan 8.370 nan 0.000 0.518 84 E N 0.976 121.191 120.200 0.025 0.000 2.044 84 E HA 0.081 4.430 4.350 -0.003 0.000 0.282 84 E C 0.695 177.307 176.600 0.019 0.000 1.031 84 E CA -0.372 56.037 56.400 0.016 0.000 0.824 84 E CB 1.450 31.156 29.700 0.009 0.000 1.076 84 E HN 0.008 nan 8.360 nan 0.000 0.395 85 L N 2.330 123.564 121.223 0.018 0.000 2.554 85 L HA -0.018 4.321 4.340 -0.003 0.000 0.226 85 L C 1.298 178.163 176.870 -0.007 0.000 1.137 85 L CA 0.773 55.633 54.840 0.033 0.000 0.863 85 L CB -0.397 41.688 42.059 0.043 0.000 0.985 85 L HN 0.329 nan 8.230 nan 0.000 0.451 86 D N 0.495 120.875 120.400 -0.033 0.000 2.144 86 D HA -0.189 4.450 4.640 -0.003 0.000 0.199 86 D C 1.437 177.680 176.300 -0.095 0.000 0.984 86 D CA 1.507 55.464 54.000 -0.071 0.000 0.834 86 D CB 0.119 40.884 40.800 -0.059 0.000 0.955 86 D HN 0.475 nan 8.370 nan 0.000 0.465 87 D N 0.850 121.209 120.400 -0.068 0.000 2.183 87 D HA -0.140 4.499 4.640 -0.003 0.000 0.203 87 D C 1.249 177.480 176.300 -0.116 0.000 0.969 87 D CA 0.720 54.673 54.000 -0.080 0.000 0.842 87 D CB -0.637 40.135 40.800 -0.047 0.000 0.957 87 D HN 0.065 nan 8.370 nan 0.000 0.484 88 D N 0.718 121.064 120.400 -0.090 0.000 2.117 88 D HA -0.087 4.552 4.640 -0.003 0.000 0.197 88 D C 2.141 178.168 176.300 -0.455 0.000 0.987 88 D CA 0.834 54.753 54.000 -0.135 0.000 0.829 88 D CB -0.270 40.591 40.800 0.102 0.000 0.961 88 D HN 0.291 nan 8.370 nan 0.000 0.460 89 I N 0.918 121.241 120.570 -0.411 0.000 2.226 89 I HA -0.252 3.917 4.170 -0.003 0.000 0.245 89 I C 2.409 178.230 176.117 -0.494 0.000 1.100 89 I CA 1.023 61.971 61.300 -0.586 0.000 1.374 89 I CB -0.288 37.500 38.000 -0.354 0.000 1.057 89 I HN -0.024 nan 8.210 nan 0.000 0.413 90 A N -0.342 122.286 122.820 -0.320 0.000 1.933 90 A HA -0.287 4.031 4.320 -0.003 0.000 0.218 90 A C 2.517 179.951 177.584 -0.250 0.000 1.175 90 A CA 1.958 53.843 52.037 -0.254 0.000 0.628 90 A CB -1.298 17.608 19.000 -0.158 0.000 0.814 90 A HN 0.623 nan 8.150 nan 0.000 0.444 91 c N -0.862 117.584 118.600 -0.256 0.000 2.466 91 c HA 0.193 4.762 4.570 -0.003 0.000 0.278 91 c C 3.153 177.049 174.090 -0.323 0.000 1.288 91 c CA 0.991 57.194 56.329 -0.211 0.000 1.722 91 c CB -1.301 41.117 42.510 -0.154 0.000 2.017 91 c HN 0.677 nan 8.230 nan 0.000 0.488 92 A N 0.416 122.932 122.820 -0.506 0.000 1.940 92 A HA -0.188 4.131 4.320 -0.003 0.000 0.219 92 A C 2.211 179.618 177.584 -0.296 0.000 1.176 92 A CA 1.830 53.573 52.037 -0.490 0.000 0.631 92 A CB -0.566 17.724 19.000 -1.184 0.000 0.814 92 A HN 0.770 nan 8.150 nan 0.000 0.446 93 K N -0.265 119.918 120.400 -0.362 0.000 2.097 93 K HA -0.097 4.222 4.320 -0.003 0.000 0.205 93 K C 2.009 178.532 176.600 -0.129 0.000 1.050 93 K CA 1.395 57.517 56.287 -0.275 0.000 0.938 93 K CB -0.135 32.109 32.500 -0.427 0.000 0.718 93 K HN 0.420 nan 8.250 nan 0.000 0.442 94 K N 0.794 121.119 120.400 -0.125 0.000 2.097 94 K HA -0.068 4.251 4.320 -0.003 0.000 0.205 94 K C 2.091 178.664 176.600 -0.044 0.000 1.050 94 K CA 1.096 57.373 56.287 -0.016 0.000 0.938 94 K CB -0.099 32.440 32.500 0.064 0.000 0.718 94 K HN 0.114 nan 8.250 nan 0.000 0.442 95 I N 1.193 121.570 120.570 -0.321 0.000 2.226 95 I HA -0.293 3.876 4.170 -0.003 0.000 0.245 95 I C 2.189 178.215 176.117 -0.153 0.000 1.100 95 I CA 1.179 62.084 61.300 -0.659 0.000 1.374 95 I CB -0.253 37.064 38.000 -1.138 0.000 1.057 95 I HN 0.121 nan 8.210 nan 0.000 0.413 96 L N 0.485 121.729 121.223 0.034 0.000 2.083 96 L HA -0.200 4.138 4.340 -0.003 0.000 0.209 96 L C 2.788 179.719 176.870 0.103 0.000 1.083 96 L CA 1.358 56.286 54.840 0.147 0.000 0.752 96 L CB -0.634 41.534 42.059 0.181 0.000 0.899 96 L HN 0.245 nan 8.230 nan 0.000 0.433 97 A N -0.276 122.593 122.820 0.081 0.000 1.968 97 A HA -0.074 4.245 4.320 -0.003 0.000 0.217 97 A C 2.134 179.772 177.584 0.090 0.000 1.169 97 A CA 1.260 53.351 52.037 0.089 0.000 0.638 97 A CB -0.346 18.705 19.000 0.084 0.000 0.812 97 A HN 0.350 nan 8.150 nan 0.000 0.446 98 I N -1.622 119.016 120.570 0.112 0.000 2.499 98 I HA -0.016 4.153 4.170 -0.003 0.000 0.243 98 I C 2.410 178.608 176.117 0.134 0.000 1.085 98 I CA 1.319 62.703 61.300 0.141 0.000 1.422 98 I CB -0.068 38.084 38.000 0.253 0.000 1.165 98 I HN 0.202 nan 8.210 nan 0.000 0.440 99 K N 0.419 120.910 120.400 0.152 0.000 2.202 99 K HA 0.230 4.548 4.320 -0.003 0.000 0.201 99 K C 0.648 177.314 176.600 0.110 0.000 1.051 99 K CA 0.837 57.207 56.287 0.137 0.000 0.977 99 K CB 0.435 33.045 32.500 0.184 0.000 0.792 99 K HN 0.413 nan 8.250 nan 0.000 0.469 100 G N 0.577 109.443 108.800 0.111 0.000 2.661 100 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.685 100 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.685 100 G C 0.189 175.201 174.900 0.186 0.000 1.298 100 G CA -0.262 44.911 45.100 0.121 0.000 0.855 100 G HN 0.160 nan 8.290 nan 0.000 0.560 101 I N 0.049 120.683 120.570 0.107 0.000 2.399 101 I HA -0.060 4.109 4.170 -0.003 0.000 0.254 101 I C 1.917 178.152 176.117 0.197 0.000 1.146 101 I CA 2.461 63.798 61.300 0.062 0.000 1.412 101 I CB -0.108 37.591 38.000 -0.502 0.000 1.076 101 I HN 0.490 nan 8.210 nan 0.000 0.432 102 D N -0.774 119.713 120.400 0.144 0.000 2.392 102 D HA -0.207 4.432 4.640 -0.003 0.000 0.228 102 D C 1.673 178.026 176.300 0.088 0.000 1.003 102 D CA 0.593 54.681 54.000 0.146 0.000 0.917 102 D CB -0.291 40.577 40.800 0.114 0.000 0.890 102 D HN 0.555 nan 8.370 nan 0.000 0.532 103 Y N 0.242 120.515 120.300 -0.045 0.000 2.224 103 Y HA -0.136 4.413 4.550 -0.001 0.000 0.289 103 Y C 0.604 176.288 175.900 -0.360 0.000 1.146 103 Y CA 0.841 58.753 58.100 -0.314 0.000 1.182 103 Y CB 0.018 38.020 38.460 -0.763 0.000 0.983 103 Y HN -0.060 nan 8.280 nan 0.000 0.524 104 W N 3.464 124.803 121.300 0.064 0.000 2.507 104 W HA 0.150 4.808 4.660 -0.004 0.000 0.334 104 W C 0.814 177.328 176.519 -0.008 0.000 1.165 104 W CA -0.547 56.811 57.345 0.023 0.000 1.460 104 W CB 0.553 30.085 29.460 0.120 0.000 1.404 104 W HN 0.224 nan 8.180 nan 0.000 0.435 105 K N 2.164 122.579 120.400 0.025 0.000 2.281 105 K HA -0.140 4.178 4.320 -0.003 0.000 0.203 105 K C 2.029 178.675 176.600 0.076 0.000 1.046 105 K CA 1.230 57.533 56.287 0.028 0.000 0.938 105 K CB 0.140 32.613 32.500 -0.046 0.000 0.737 105 K HN 0.381 nan 8.250 nan 0.000 0.458 106 A N 0.603 123.500 122.820 0.127 0.000 2.066 106 A HA -0.161 4.158 4.320 -0.003 0.000 0.218 106 A C 1.893 179.531 177.584 0.090 0.000 1.157 106 A CA 0.734 52.822 52.037 0.084 0.000 0.670 106 A CB -0.520 18.563 19.000 0.138 0.000 0.804 106 A HN 0.381 nan 8.150 nan 0.000 0.453 107 Y N 0.798 121.106 120.300 0.013 0.000 2.081 107 Y HA -0.274 4.275 4.550 -0.001 0.000 0.280 107 Y C 2.324 178.194 175.900 -0.049 0.000 1.163 107 Y CA 2.455 60.526 58.100 -0.048 0.000 1.135 107 Y CB -0.332 38.095 38.460 -0.054 0.000 0.970 107 Y HN 0.273 nan 8.280 nan 0.000 0.498 108 K N -0.274 120.069 120.400 -0.096 0.000 2.001 108 K HA -0.121 4.198 4.320 -0.003 0.000 0.208 108 K C -0.597 175.896 176.600 -0.177 0.000 1.048 108 K CA 1.581 57.739 56.287 -0.216 0.000 0.932 108 K CB -1.076 31.390 32.500 -0.057 0.000 0.715 108 K HN 0.322 nan 8.250 nan 0.000 0.437 109 P HA -0.096 nan 4.420 nan 0.000 0.222 109 P C 0.953 178.185 177.300 -0.114 0.000 1.153 109 P CA 1.253 64.295 63.100 -0.097 0.000 0.798 109 P CB 0.204 31.859 31.700 -0.075 0.000 0.796 110 M N -1.724 117.792 119.600 -0.140 0.000 2.421 110 M HA 0.137 4.616 4.480 -0.003 0.000 0.258 110 M C 0.949 177.227 176.300 -0.036 0.000 1.122 110 M CA 0.498 55.715 55.300 -0.138 0.000 1.078 110 M CB -0.674 31.695 32.600 -0.385 0.000 1.380 110 M HN -0.052 nan 8.290 nan 0.000 0.499 111 c N 0.297 118.817 118.600 -0.133 0.000 2.859 111 c HA 0.359 4.927 4.570 -0.003 0.000 0.256 111 c C 1.775 175.698 174.090 -0.279 0.000 1.660 111 c CA -0.346 55.893 56.329 -0.151 0.000 1.755 111 c CB -1.064 41.353 42.510 -0.155 0.000 3.127 111 c HN 0.373 nan 8.230 nan 0.000 0.494 112 S N 1.501 117.060 115.700 -0.235 0.000 2.575 112 S HA 0.071 4.540 4.470 -0.003 0.000 0.215 112 S C 0.580 175.123 174.600 -0.094 0.000 0.966 112 S CA 0.185 58.249 58.200 -0.227 0.000 0.911 112 S CB 0.024 63.103 63.200 -0.201 0.000 0.780 112 S HN 0.934 nan 8.310 nan 0.000 0.514 113 E N -0.288 119.895 120.200 -0.029 0.000 2.447 113 E HA 0.490 4.838 4.350 -0.003 0.000 0.279 113 E C -1.370 175.279 176.600 0.082 0.000 1.053 113 E CA -1.203 55.208 56.400 0.018 0.000 0.840 113 E CB 0.463 30.167 29.700 0.007 0.000 1.409 113 E HN -0.148 nan 8.360 nan 0.000 0.461 114 K N 0.781 121.226 120.400 0.075 0.000 3.419 114 K HA -0.184 4.134 4.320 -0.003 0.000 0.272 114 K C 0.408 177.126 176.600 0.198 0.000 0.973 114 K CA 0.563 56.906 56.287 0.092 0.000 0.749 114 K CB -1.476 31.065 32.500 0.068 0.000 1.403 114 K HN 0.533 nan 8.250 nan 0.000 0.456 115 L N -0.148 121.194 121.223 0.198 0.000 2.416 115 L HA -0.033 4.305 4.340 -0.003 0.000 0.216 115 L C 2.304 179.329 176.870 0.258 0.000 1.098 115 L CA 0.169 55.199 54.840 0.316 0.000 0.840 115 L CB -0.093 42.076 42.059 0.183 0.000 0.981 115 L HN 0.259 nan 8.230 nan 0.000 0.462 116 E N 1.048 121.321 120.200 0.122 0.000 2.110 116 E HA -0.252 4.096 4.350 -0.003 0.000 0.193 116 E C 2.117 178.730 176.600 0.023 0.000 0.988 116 E CA 1.411 57.853 56.400 0.070 0.000 0.804 116 E CB -0.085 29.631 29.700 0.027 0.000 0.745 116 E HN 0.660 nan 8.360 nan 0.000 0.458 117 Q N -1.049 118.704 119.800 -0.078 0.000 2.297 117 Q HA -0.168 4.171 4.340 -0.003 0.000 0.208 117 Q C 1.334 177.161 176.000 -0.288 0.000 0.981 117 Q CA 1.425 57.077 55.803 -0.252 0.000 0.876 117 Q CB -0.726 27.752 28.738 -0.434 0.000 0.921 117 Q HN 0.286 nan 8.270 nan 0.000 0.446 118 W N 1.888 123.191 121.300 0.005 0.000 3.345 118 W HA 0.205 4.864 4.660 -0.002 0.000 0.282 118 W C 0.596 177.134 176.519 0.033 0.000 1.302 118 W CA -0.767 56.592 57.345 0.024 0.000 1.724 118 W CB 0.332 29.823 29.460 0.052 0.000 1.104 118 W HN 0.043 nan 8.180 nan 0.000 0.694 119 R N 1.321 121.926 120.500 0.175 0.000 2.340 119 R HA 0.268 4.607 4.340 -0.003 0.000 0.300 119 R C -0.034 176.315 176.300 0.083 0.000 1.069 119 R CA -0.602 55.572 56.100 0.123 0.000 0.984 119 R CB 0.584 30.933 30.300 0.082 0.000 1.003 119 R HN 0.054 nan 8.270 nan 0.000 0.459 120 c N 5.693 124.341 118.600 0.080 0.000 2.624 120 c HA 0.151 4.720 4.570 -0.003 0.000 0.397 120 c C 1.250 175.360 174.090 0.033 0.000 1.331 120 c CA -0.562 55.798 56.329 0.051 0.000 1.716 120 c CB -0.131 42.407 42.510 0.047 0.000 2.452 120 c HN 0.940 nan 8.230 nan 0.000 0.586 121 E N 2.147 122.357 120.200 0.017 0.000 2.152 121 E HA -0.013 4.336 4.350 -0.003 0.000 0.192 121 E C 0.922 177.526 176.600 0.008 0.000 0.983 121 E CA 0.714 57.119 56.400 0.009 0.000 0.818 121 E CB -0.221 29.477 29.700 -0.003 0.000 0.758 121 E HN 0.602 nan 8.360 nan 0.000 0.467 122 K N 2.786 123.189 120.400 0.005 0.000 2.258 122 K HA -0.028 4.291 4.320 -0.003 0.000 0.266 122 K C -2.054 174.549 176.600 0.005 0.000 1.204 122 K CA -0.561 55.726 56.287 -0.000 0.000 1.206 122 K CB -0.868 31.628 32.500 -0.007 0.000 0.854 122 K HN 0.015 nan 8.250 nan 0.000 0.453 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.105 63.100 0.008 0.000 0.800 123 P CB 0.000 31.702 31.700 0.004 0.000 0.726