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 2hgp_1_N DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.591 176.600 -0.016 0.000 0.988 11 K CA 0.000 56.061 56.287 -0.376 0.000 0.838 11 K CB 0.000 32.291 32.500 -0.348 0.000 1.064 12 R N 0.690 121.285 120.500 0.158 0.000 2.320 12 R HA 0.195 4.535 4.340 -0.000 0.000 0.193 12 R C -0.768 175.592 176.300 0.100 0.000 0.885 12 R CA -0.408 55.769 56.100 0.127 0.000 1.085 12 R CB 0.390 30.782 30.300 0.154 0.000 1.253 12 R HN 0.606 nan 8.270 nan 0.000 0.636 13 Q N 0.349 120.238 119.800 0.148 0.000 3.072 13 Q HA -0.125 4.215 4.340 -0.000 0.000 0.063 13 Q C -0.898 175.143 176.000 0.068 0.000 1.624 13 Q CA 0.618 56.483 55.803 0.102 0.000 0.332 13 Q CB -1.138 27.634 28.738 0.056 0.000 0.594 13 Q HN 0.212 nan 8.270 nan 0.000 0.321 14 V N 0.612 120.563 119.914 0.061 0.000 4.076 14 V HA 0.320 4.440 4.120 -0.000 0.000 0.361 14 V C 1.256 177.371 176.094 0.036 0.000 1.140 14 V CA 0.241 62.566 62.300 0.041 0.000 1.735 14 V CB 0.696 32.541 31.823 0.036 0.000 0.688 14 V HN 1.033 nan 8.190 nan 0.000 0.487 15 A N 1.097 123.938 122.820 0.035 0.000 1.780 15 A HA -0.328 3.992 4.320 -0.000 0.000 0.296 15 A C 1.394 178.993 177.584 0.026 0.000 3.276 15 A CA 2.993 55.048 52.037 0.029 0.000 0.836 15 A CB -0.544 18.470 19.000 0.022 0.000 0.792 15 A HN 1.176 nan 8.150 nan 0.000 0.586 16 S N -2.440 113.274 115.700 0.023 0.000 2.532 16 S HA 0.658 5.128 4.470 -0.000 0.000 0.301 16 S C 0.057 174.671 174.600 0.024 0.000 1.083 16 S CA 0.501 58.713 58.200 0.020 0.000 1.025 16 S CB 1.653 64.862 63.200 0.015 0.000 1.056 16 S HN 1.701 nan 8.310 nan 0.000 0.494 17 G N 2.713 111.529 108.800 0.026 0.000 2.677 17 G HA2 0.584 4.544 3.960 -0.000 0.000 0.283 17 G HA3 0.584 4.544 3.960 -0.000 0.000 0.283 17 G C -1.999 172.930 174.900 0.048 0.000 1.221 17 G CA -0.797 44.328 45.100 0.042 0.000 0.851 17 G HN 0.680 nan 8.290 nan 0.000 0.504 18 R N -0.580 119.981 120.500 0.102 0.000 2.670 18 R HA 0.776 5.116 4.340 -0.000 0.000 0.289 18 R C -0.476 175.913 176.300 0.149 0.000 0.965 18 R CA -0.211 55.945 56.100 0.094 0.000 0.899 18 R CB 2.133 32.539 30.300 0.178 0.000 1.173 18 R HN 0.794 nan 8.270 nan 0.000 0.456 19 A N 2.560 125.372 122.820 -0.013 0.000 2.267 19 A HA 0.525 4.845 4.320 -0.000 0.000 0.315 19 A C -1.331 176.208 177.584 -0.074 0.000 1.297 19 A CA -0.573 51.490 52.037 0.044 0.000 0.865 19 A CB 0.211 19.211 19.000 -0.001 0.000 1.165 19 A HN 0.627 nan 8.150 nan 0.000 0.513 20 Y N 2.688 122.998 120.300 0.018 0.000 2.341 20 Y HA 0.481 5.031 4.550 -0.000 0.000 0.340 20 Y C 0.533 176.446 175.900 0.021 0.000 0.997 20 Y CA -0.770 57.344 58.100 0.022 0.000 1.149 20 Y CB 1.071 39.548 38.460 0.029 0.000 1.171 20 Y HN 0.630 nan 8.280 nan 0.000 0.494 21 I N 1.882 122.499 120.570 0.078 0.000 2.382 21 I HA 0.523 4.693 4.170 -0.000 0.000 0.285 21 I C -0.839 175.340 176.117 0.103 0.000 1.007 21 I CA -0.586 60.748 61.300 0.056 0.000 1.142 21 I CB 1.471 39.474 38.000 0.005 0.000 1.289 21 I HN 0.691 nan 8.210 nan 0.000 0.453 22 H N 5.673 124.732 119.070 -0.018 0.000 2.637 22 H HA 0.892 5.448 4.556 -0.000 0.000 0.363 22 H C -1.870 173.406 175.328 -0.086 0.000 1.131 22 H CA -0.943 55.080 56.048 -0.041 0.000 1.183 22 H CB 2.234 31.984 29.762 -0.020 0.000 1.637 22 H HN 0.916 nan 8.280 nan 0.000 0.531 23 A N 3.089 126.025 122.820 0.194 0.000 2.520 23 A HA 0.447 4.767 4.320 -0.000 0.000 0.298 23 A C -0.459 177.038 177.584 -0.146 0.000 1.051 23 A CA -0.202 51.775 52.037 -0.101 0.000 0.690 23 A CB 1.745 20.639 19.000 -0.177 0.000 1.281 23 A HN 0.869 nan 8.150 nan 0.000 0.402 24 S N 0.367 115.948 115.700 -0.200 0.000 2.521 24 S HA 0.665 5.135 4.470 -0.000 0.000 0.278 24 S C -0.167 174.229 174.600 -0.340 0.000 1.140 24 S CA -0.005 58.105 58.200 -0.150 0.000 1.028 24 S CB 0.345 63.529 63.200 -0.027 0.000 1.203 24 S HN 0.807 nan 8.310 nan 0.000 0.491 25 Y N 0.669 120.993 120.300 0.040 0.000 2.715 25 Y HA 0.517 5.067 4.550 -0.000 0.000 0.255 25 Y C 0.689 176.597 175.900 0.014 0.000 1.139 25 Y CA -0.562 57.557 58.100 0.031 0.000 1.151 25 Y CB 0.361 38.846 38.460 0.041 0.000 1.201 25 Y HN 0.727 nan 8.280 nan 0.000 0.556 26 N N 1.349 120.108 118.700 0.098 0.000 2.471 26 N HA 0.034 4.774 4.740 -0.000 0.000 0.253 26 N C -1.478 174.032 175.510 0.000 0.000 1.451 26 N CA 0.225 53.301 53.050 0.044 0.000 1.068 26 N CB 0.089 38.599 38.487 0.038 0.000 1.396 26 N HN 0.306 nan 8.380 nan 0.000 0.524 27 N N -0.342 118.349 118.700 -0.014 0.000 6.624 27 N HA 0.014 4.754 4.740 -0.000 0.000 0.116 27 N C -2.060 173.390 175.510 -0.101 0.000 0.954 27 N CA 0.078 53.102 53.050 -0.043 0.000 1.155 27 N CB 0.358 38.812 38.487 -0.054 0.000 1.396 27 N HN -0.037 nan 8.380 nan 0.000 1.009 28 T N 2.083 116.566 114.554 -0.118 0.000 2.865 28 T HA 0.863 5.213 4.350 -0.000 0.000 0.294 28 T C -0.726 173.832 174.700 -0.236 0.000 1.119 28 T CA -0.479 61.505 62.100 -0.193 0.000 1.007 28 T CB 1.113 69.899 68.868 -0.136 0.000 1.225 28 T HN 0.605 nan 8.240 nan 0.000 0.515 29 I N -1.498 118.884 120.570 -0.313 0.000 2.802 29 I HA 0.940 5.110 4.170 -0.000 0.000 0.298 29 I C -1.647 174.371 176.117 -0.166 0.000 1.176 29 I CA -0.982 60.132 61.300 -0.310 0.000 1.025 29 I CB 2.155 39.855 38.000 -0.500 0.000 1.243 29 I HN 0.401 nan 8.210 nan 0.000 0.424 30 V N 3.161 123.020 119.914 -0.091 0.000 3.012 30 V HA 0.770 4.890 4.120 -0.000 0.000 0.307 30 V C -0.511 175.653 176.094 0.117 0.000 1.166 30 V CA -0.141 62.177 62.300 0.029 0.000 0.974 30 V CB 2.646 34.495 31.823 0.043 0.000 1.040 30 V HN 1.002 nan 8.190 nan 0.000 0.428 31 T N 3.878 118.535 114.554 0.171 0.000 2.932 31 T HA 0.590 4.940 4.350 -0.000 0.000 0.318 31 T C -0.878 173.939 174.700 0.194 0.000 1.265 31 T CA -0.435 61.795 62.100 0.217 0.000 1.036 31 T CB 1.709 70.699 68.868 0.202 0.000 1.209 31 T HN 0.418 nan 8.240 nan 0.000 0.484 32 I N 3.173 123.817 120.570 0.122 0.000 2.342 32 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 32 I C 0.735 176.868 176.117 0.027 0.000 1.010 32 I CA -0.324 61.016 61.300 0.067 0.000 1.308 32 I CB 1.109 39.094 38.000 -0.026 0.000 1.400 32 I HN 0.732 nan 8.210 nan 0.000 0.488 33 T N 1.268 115.869 114.554 0.078 0.000 2.907 33 T HA 0.335 4.685 4.350 -0.000 0.000 0.292 33 T C -0.317 174.410 174.700 0.045 0.000 1.043 33 T CA -1.032 61.082 62.100 0.023 0.000 1.003 33 T CB 2.051 70.919 68.868 -0.000 0.000 1.084 33 T HN 0.621 nan 8.240 nan 0.000 0.483 34 D N 1.583 121.988 120.400 0.007 0.000 2.273 34 D HA 0.098 4.738 4.640 -0.000 0.000 0.247 34 D C -1.696 174.633 176.300 0.048 0.000 1.313 34 D CA -1.087 52.923 54.000 0.016 0.000 0.974 34 D CB -0.277 40.526 40.800 0.004 0.000 1.157 34 D HN 0.258 nan 8.370 nan 0.000 0.533 35 P HA -0.036 nan 4.420 nan 0.000 0.219 35 P C 0.300 177.630 177.300 0.050 0.000 1.150 35 P CA 1.412 64.538 63.100 0.043 0.000 0.814 35 P CB 0.163 31.880 31.700 0.030 0.000 0.787 36 D N -2.118 118.306 120.400 0.039 0.000 2.214 36 D HA 0.135 4.775 4.640 -0.000 0.000 0.217 36 D C 1.772 178.098 176.300 0.042 0.000 0.973 36 D CA 1.611 55.633 54.000 0.036 0.000 0.880 36 D CB -0.391 40.421 40.800 0.020 0.000 1.031 36 D HN 0.157 nan 8.370 nan 0.000 0.468 37 G N -1.349 107.461 108.800 0.017 0.000 4.476 37 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.169 37 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.169 37 G C 0.032 174.881 174.900 -0.086 0.000 0.802 37 G CA -0.441 44.645 45.100 -0.023 0.000 0.782 37 G HN 0.049 nan 8.290 nan 0.000 0.461 38 N N 1.374 120.042 118.700 -0.055 0.000 2.364 38 N HA 0.684 5.424 4.740 -0.000 0.000 0.264 38 N C -2.334 173.131 175.510 -0.076 0.000 1.263 38 N CA -0.872 52.141 53.050 -0.063 0.000 0.959 38 N CB 1.782 40.247 38.487 -0.036 0.000 1.204 38 N HN 0.199 nan 8.380 nan 0.000 0.550 39 P HA 0.461 nan 4.420 nan 0.000 0.338 39 P C -0.636 176.592 177.300 -0.119 0.000 1.097 39 P CA -0.334 62.718 63.100 -0.081 0.000 0.849 39 P CB 2.258 33.927 31.700 -0.051 0.000 1.335 40 I N -3.997 116.466 120.570 -0.178 0.000 4.676 40 I HA 0.241 4.411 4.170 -0.000 0.000 0.306 40 I C 0.434 176.391 176.117 -0.268 0.000 1.178 40 I CA 0.454 61.570 61.300 -0.307 0.000 1.335 40 I CB -0.395 37.169 38.000 -0.727 0.000 1.541 40 I HN 0.438 nan 8.210 nan 0.000 0.469 41 T N -1.148 113.272 114.554 -0.222 0.000 2.762 41 T HA 0.637 4.987 4.350 -0.000 0.000 0.301 41 T C -1.212 173.468 174.700 -0.033 0.000 1.299 41 T CA -0.508 61.457 62.100 -0.226 0.000 1.005 41 T CB 2.571 71.327 68.868 -0.187 0.000 1.377 41 T HN 0.673 nan 8.240 nan 0.000 0.504 42 W N -1.052 120.226 121.300 -0.036 0.000 2.733 42 W HA 0.738 5.398 4.660 -0.000 0.000 0.441 42 W C -1.603 174.903 176.519 -0.022 0.000 1.036 42 W CA -0.760 56.569 57.345 -0.027 0.000 1.208 42 W CB 0.643 30.087 29.460 -0.027 0.000 1.454 42 W HN 1.080 nan 8.180 nan 0.000 0.610 43 S N 0.023 116.211 115.700 0.814 0.000 2.643 43 S HA 0.710 5.180 4.470 -0.000 0.000 0.266 43 S C -1.415 173.268 174.600 0.137 0.000 1.130 43 S CA -0.024 58.556 58.200 0.634 0.000 0.817 43 S CB 1.463 64.830 63.200 0.278 0.000 1.107 43 S HN 0.729 nan 8.310 nan 0.000 0.471 44 S N -0.652 115.085 115.700 0.062 0.000 2.656 44 S HA 0.515 4.985 4.470 -0.000 0.000 0.265 44 S C 1.039 175.641 174.600 0.004 0.000 1.132 44 S CA -0.253 57.903 58.200 -0.074 0.000 0.819 44 S CB 0.324 63.361 63.200 -0.273 0.000 1.119 44 S HN 1.277 nan 8.310 nan 0.000 0.476 45 G N 0.995 109.797 108.800 0.003 0.000 2.624 45 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.221 45 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.221 45 G C 1.177 176.203 174.900 0.211 0.000 1.169 45 G CA 1.530 46.705 45.100 0.124 0.000 0.771 45 G HN 1.018 nan 8.290 nan 0.000 0.598 46 G N -0.912 107.957 108.800 0.114 0.000 3.042 46 G HA2 0.242 4.202 3.960 -0.000 0.000 0.212 46 G HA3 0.242 4.202 3.960 -0.000 0.000 0.212 46 G C 1.433 176.412 174.900 0.131 0.000 1.166 46 G CA 0.735 45.920 45.100 0.140 0.000 0.767 46 G HN 0.350 nan 8.290 nan 0.000 0.546 47 V N 1.595 121.584 119.914 0.126 0.000 2.488 47 V HA 0.012 4.132 4.120 -0.000 0.000 0.246 47 V C 1.489 177.650 176.094 0.112 0.000 1.046 47 V CA 0.579 62.994 62.300 0.191 0.000 1.053 47 V CB -0.183 31.823 31.823 0.304 0.000 0.679 47 V HN 0.250 nan 8.190 nan 0.000 0.458 48 I N 2.282 122.888 120.570 0.061 0.000 2.426 48 I HA 0.169 4.339 4.170 -0.000 0.000 0.282 48 I C 1.578 177.647 176.117 -0.080 0.000 1.064 48 I CA 0.172 61.437 61.300 -0.059 0.000 2.047 48 I CB -1.741 36.152 38.000 -0.178 0.000 1.497 48 I HN 0.374 nan 8.210 nan 0.000 0.899 49 G N 3.474 112.283 108.800 0.014 0.000 2.293 49 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.271 49 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.271 49 G C -0.104 174.880 174.900 0.140 0.000 0.857 49 G CA 0.472 45.603 45.100 0.051 0.000 1.221 49 G HN 0.601 nan 8.290 nan 0.000 0.445 50 Y N -0.758 119.567 120.300 0.043 0.000 2.581 50 Y HA 0.677 5.227 4.550 -0.000 0.000 0.345 50 Y C 0.211 176.130 175.900 0.031 0.000 1.036 50 Y CA -1.431 56.693 58.100 0.041 0.000 1.042 50 Y CB 2.224 40.710 38.460 0.043 0.000 1.289 50 Y HN 0.143 nan 8.280 nan 0.000 0.471 51 K N 0.298 120.739 120.400 0.068 0.000 2.579 51 K HA 0.476 4.796 4.320 -0.000 0.000 0.284 51 K C 0.004 176.545 176.600 -0.097 0.000 0.990 51 K CA 0.433 56.718 56.287 -0.004 0.000 0.880 51 K CB 1.840 34.357 32.500 0.028 0.000 1.488 51 K HN 0.890 nan 8.250 nan 0.000 0.425 52 G N 1.482 110.245 108.800 -0.061 0.000 2.596 52 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.304 52 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.304 52 G C 0.546 175.385 174.900 -0.102 0.000 1.189 52 G CA 1.075 46.134 45.100 -0.069 0.000 0.986 52 G HN 0.979 nan 8.290 nan 0.000 0.548 53 S N -0.011 115.614 115.700 -0.124 0.000 2.121 53 S HA 0.464 4.934 4.470 -0.000 0.000 0.211 53 S C 1.741 176.174 174.600 -0.277 0.000 1.316 53 S CA 1.550 59.670 58.200 -0.133 0.000 1.061 53 S CB 0.327 63.466 63.200 -0.102 0.000 0.831 53 S HN 1.796 nan 8.310 nan 0.000 0.419 54 R N 0.652 120.967 120.500 -0.308 0.000 1.206 54 R HA -0.228 4.112 4.340 -0.000 0.000 0.020 54 R C 1.459 177.468 176.300 -0.485 0.000 0.960 54 R CA 2.536 58.267 56.100 -0.614 0.000 1.963 54 R CB -2.495 27.017 30.300 -1.313 0.000 0.163 54 R HN 0.830 nan 8.270 nan 0.000 0.724 55 K N 1.138 121.243 120.400 -0.492 0.000 2.520 55 K HA -0.076 4.244 4.320 -0.000 0.000 0.198 55 K C 1.487 178.125 176.600 0.064 0.000 1.045 55 K CA 1.357 57.674 56.287 0.049 0.000 0.934 55 K CB -0.259 32.261 32.500 0.034 0.000 0.766 55 K HN 0.586 nan 8.250 nan 0.000 0.483 56 G N 1.323 110.126 108.800 0.006 0.000 3.959 56 G HA2 0.003 3.963 3.960 -0.000 0.000 0.298 56 G HA3 0.003 3.963 3.960 -0.000 0.000 0.298 56 G C -0.528 174.425 174.900 0.089 0.000 1.211 56 G CA -0.302 44.825 45.100 0.044 0.000 1.001 56 G HN 0.084 nan 8.290 nan 0.000 0.561 57 T N 0.820 115.462 114.554 0.146 0.000 2.824 57 T HA 0.484 4.834 4.350 -0.000 0.000 0.280 57 T C -1.060 173.754 174.700 0.191 0.000 0.995 57 T CA -1.997 60.217 62.100 0.191 0.000 1.009 57 T CB 2.260 71.308 68.868 0.300 0.000 0.955 57 T HN -0.046 nan 8.240 nan 0.000 0.452 58 P HA -0.143 nan 4.420 nan 0.000 0.221 58 P C 0.920 178.314 177.300 0.157 0.000 1.145 58 P CA 0.861 64.039 63.100 0.129 0.000 0.795 58 P CB 0.012 31.782 31.700 0.118 0.000 0.775 59 Y N 2.032 122.377 120.300 0.075 0.000 2.034 59 Y HA -0.186 4.364 4.550 -0.000 0.000 0.269 59 Y C 2.807 178.739 175.900 0.053 0.000 1.125 59 Y CA 1.952 60.093 58.100 0.068 0.000 1.097 59 Y CB -1.369 37.153 38.460 0.102 0.000 0.978 59 Y HN -0.034 nan 8.280 nan 0.000 0.480 60 A N 0.614 123.524 122.820 0.150 0.000 1.915 60 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 60 A C 2.465 180.023 177.584 -0.044 0.000 1.198 60 A CA 2.920 54.959 52.037 0.003 0.000 0.647 60 A CB -1.779 17.372 19.000 0.253 0.000 0.825 60 A HN 0.741 nan 8.150 nan 0.000 0.456 61 A N -0.046 122.787 122.820 0.021 0.000 1.882 61 A HA -0.393 3.927 4.320 -0.000 0.000 0.220 61 A C 2.223 179.781 177.584 -0.043 0.000 1.253 61 A CA 2.989 55.024 52.037 -0.004 0.000 0.664 61 A CB -0.905 18.107 19.000 0.020 0.000 0.838 61 A HN 0.795 nan 8.150 nan 0.000 0.460 62 Q N 0.125 119.885 119.800 -0.068 0.000 2.029 62 Q HA -0.244 4.096 4.340 -0.000 0.000 0.209 62 Q C 2.165 178.087 176.000 -0.129 0.000 0.999 62 Q CA 2.367 58.111 55.803 -0.100 0.000 0.857 62 Q CB -0.872 27.781 28.738 -0.141 0.000 0.926 62 Q HN 0.667 nan 8.270 nan 0.000 0.415 63 L N 0.713 121.811 121.223 -0.208 0.000 1.956 63 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 63 L C 2.685 179.500 176.870 -0.092 0.000 1.073 63 L CA 2.203 56.933 54.840 -0.183 0.000 0.762 63 L CB -0.712 41.192 42.059 -0.257 0.000 0.889 63 L HN 0.403 nan 8.230 nan 0.000 0.433 64 A N -0.561 122.222 122.820 -0.061 0.000 1.940 64 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 64 A C 2.391 179.981 177.584 0.010 0.000 1.176 64 A CA 1.804 53.842 52.037 0.001 0.000 0.631 64 A CB -0.998 18.015 19.000 0.022 0.000 0.814 64 A HN 0.640 nan 8.150 nan 0.000 0.446 65 A N 0.391 123.204 122.820 -0.012 0.000 1.859 65 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 65 A C 2.123 179.707 177.584 -0.001 0.000 1.209 65 A CA 1.822 53.857 52.037 -0.003 0.000 0.639 65 A CB -1.008 17.981 19.000 -0.018 0.000 0.835 65 A HN 0.556 nan 8.150 nan 0.000 0.450 66 L N -0.738 120.471 121.223 -0.023 0.000 1.997 66 L HA -0.365 3.975 4.340 -0.000 0.000 0.227 66 L C 2.490 179.357 176.870 -0.006 0.000 1.087 66 L CA 2.232 57.057 54.840 -0.024 0.000 0.797 66 L CB -1.284 40.746 42.059 -0.048 0.000 0.902 66 L HN 0.477 nan 8.230 nan 0.000 0.441 67 D N -0.105 120.294 120.400 -0.002 0.000 2.137 67 D HA -0.260 4.380 4.640 -0.000 0.000 0.189 67 D C 2.132 178.447 176.300 0.025 0.000 0.998 67 D CA 1.985 55.992 54.000 0.012 0.000 0.839 67 D CB 0.035 40.852 40.800 0.028 0.000 0.962 67 D HN 0.374 nan 8.370 nan 0.000 0.446 68 A N 1.207 124.056 122.820 0.049 0.000 1.954 68 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 68 A C 2.309 179.913 177.584 0.033 0.000 1.199 68 A CA 3.227 55.299 52.037 0.059 0.000 0.657 68 A CB -0.910 18.134 19.000 0.074 0.000 0.823 68 A HN 0.381 nan 8.150 nan 0.000 0.463 69 A N -0.386 122.448 122.820 0.024 0.000 1.824 69 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 69 A C 1.992 179.587 177.584 0.020 0.000 1.209 69 A CA 2.124 54.172 52.037 0.018 0.000 0.614 69 A CB -0.674 18.331 19.000 0.009 0.000 0.852 69 A HN 0.453 nan 8.150 nan 0.000 0.447 70 K N 1.014 121.422 120.400 0.013 0.000 2.077 70 K HA -0.269 4.051 4.320 -0.000 0.000 0.213 70 K C 1.898 178.515 176.600 0.030 0.000 1.051 70 K CA 2.349 58.645 56.287 0.015 0.000 0.929 70 K CB -0.418 32.085 32.500 0.005 0.000 0.715 70 K HN 0.783 nan 8.250 nan 0.000 0.451 71 K N 0.468 120.887 120.400 0.031 0.000 1.985 71 K HA -0.029 4.292 4.320 -0.000 0.000 0.210 71 K C 2.363 179.017 176.600 0.089 0.000 1.047 71 K CA 1.390 57.712 56.287 0.058 0.000 0.932 71 K CB -0.677 31.836 32.500 0.021 0.000 0.716 71 K HN 0.094 nan 8.250 nan 0.000 0.439 72 A N 2.230 125.076 122.820 0.044 0.000 1.906 72 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 72 A C 2.363 179.992 177.584 0.075 0.000 1.282 72 A CA 2.758 54.817 52.037 0.037 0.000 0.675 72 A CB -0.709 18.305 19.000 0.024 0.000 0.838 72 A HN 0.351 nan 8.150 nan 0.000 0.469 73 M N -0.864 118.772 119.600 0.061 0.000 2.086 73 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 73 M C 2.477 178.828 176.300 0.086 0.000 1.067 73 M CA 1.495 56.831 55.300 0.059 0.000 1.116 73 M CB -1.923 30.698 32.600 0.035 0.000 1.348 73 M HN 0.532 nan 8.290 nan 0.000 0.407 74 A N -1.051 121.824 122.820 0.093 0.000 2.277 74 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 74 A C 0.378 178.038 177.584 0.125 0.000 1.181 74 A CA 1.433 53.525 52.037 0.092 0.000 0.678 74 A CB -0.832 18.228 19.000 0.100 0.000 0.795 74 A HN 0.463 nan 8.150 nan 0.000 0.489 75 Y N -2.983 117.310 120.300 -0.011 0.000 2.576 75 Y HA 0.505 5.055 4.550 -0.000 0.000 0.346 75 Y C 1.176 177.074 175.900 -0.003 0.000 1.018 75 Y CA -0.748 57.346 58.100 -0.009 0.000 1.050 75 Y CB 1.370 39.825 38.460 -0.008 0.000 1.280 75 Y HN -0.044 nan 8.280 nan 0.000 0.474 76 G N 2.663 111.577 108.800 0.191 0.000 3.157 76 G HA2 0.160 4.120 3.960 -0.000 0.000 0.232 76 G HA3 0.160 4.120 3.960 -0.000 0.000 0.232 76 G C -0.256 174.699 174.900 0.091 0.000 0.989 76 G CA 0.555 45.718 45.100 0.105 0.000 1.826 76 G HN 0.352 nan 8.290 nan 0.000 0.580 77 M N -1.323 118.330 119.600 0.089 0.000 2.721 77 M HA 0.339 4.819 4.480 -0.000 0.000 0.271 77 M C -0.245 176.081 176.300 0.044 0.000 1.259 77 M CA -0.691 54.642 55.300 0.055 0.000 0.835 77 M CB 2.403 35.028 32.600 0.041 0.000 1.689 77 M HN 0.229 nan 8.290 nan 0.000 0.470 78 Q N -1.577 118.241 119.800 0.030 0.000 1.246 78 Q HA 0.119 4.459 4.340 -0.000 0.000 0.129 78 Q C -0.057 175.952 176.000 0.016 0.000 0.630 78 Q CA 0.050 55.867 55.803 0.023 0.000 0.603 78 Q CB -0.424 28.327 28.738 0.022 0.000 1.069 78 Q HN 0.535 nan 8.270 nan 0.000 0.324 79 S N 0.868 116.577 115.700 0.015 0.000 2.525 79 S HA 0.821 5.291 4.470 -0.000 0.000 0.278 79 S C -0.435 174.170 174.600 0.008 0.000 1.234 79 S CA 0.062 58.268 58.200 0.010 0.000 1.058 79 S CB 1.356 64.562 63.200 0.010 0.000 0.983 79 S HN 0.777 nan 8.310 nan 0.000 0.495 80 V N 3.371 123.285 119.914 0.001 0.000 3.167 80 V HA 0.471 4.591 4.120 -0.000 0.000 0.293 80 V C -2.029 174.050 176.094 -0.025 0.000 1.379 80 V CA -0.821 61.476 62.300 -0.005 0.000 1.019 80 V CB 2.408 34.231 31.823 -0.000 0.000 1.115 80 V HN 0.968 nan 8.190 nan 0.000 0.442 81 D N 2.703 123.078 120.400 -0.042 0.000 2.177 81 D HA 0.553 5.193 4.640 -0.000 0.000 0.247 81 D C -0.490 175.734 176.300 -0.127 0.000 1.063 81 D CA 0.045 54.003 54.000 -0.070 0.000 0.867 81 D CB 2.073 42.833 40.800 -0.067 0.000 1.168 81 D HN 0.437 nan 8.370 nan 0.000 0.445 82 V N 3.439 123.280 119.914 -0.122 0.000 2.432 82 V HA 0.226 4.346 4.120 -0.000 0.000 0.275 82 V C -0.140 175.822 176.094 -0.221 0.000 1.043 82 V CA -0.460 61.745 62.300 -0.158 0.000 0.925 82 V CB 0.842 32.611 31.823 -0.091 0.000 0.985 82 V HN 0.392 nan 8.190 nan 0.000 0.466 83 I N 6.297 126.646 120.570 -0.368 0.000 2.331 83 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 83 I C 0.069 176.078 176.117 -0.181 0.000 0.998 83 I CA -0.106 60.960 61.300 -0.390 0.000 1.267 83 I CB 1.748 39.208 38.000 -0.900 0.000 1.386 83 I HN 0.456 nan 8.210 nan 0.000 0.476 84 V N 4.980 124.834 119.914 -0.101 0.000 2.333 84 V HA 0.669 4.789 4.120 -0.000 0.000 0.274 84 V C -0.116 175.967 176.094 -0.019 0.000 1.028 84 V CA -0.591 61.683 62.300 -0.043 0.000 0.851 84 V CB 0.888 32.690 31.823 -0.035 0.000 1.000 84 V HN 0.530 nan 8.190 nan 0.000 0.456 85 R N 4.220 124.724 120.500 0.008 0.000 2.358 85 R HA 0.719 5.059 4.340 -0.000 0.000 0.309 85 R C 0.735 177.016 176.300 -0.032 0.000 1.026 85 R CA 0.309 56.393 56.100 -0.028 0.000 0.909 85 R CB 0.794 31.057 30.300 -0.062 0.000 1.153 85 R HN 1.450 nan 8.270 nan 0.000 0.515 86 G N 1.884 110.659 108.800 -0.042 0.000 2.512 86 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 86 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 86 G C -0.754 174.141 174.900 -0.008 0.000 1.199 86 G CA 0.006 45.093 45.100 -0.022 0.000 0.941 86 G HN 0.811 nan 8.290 nan 0.000 0.569 87 T N -2.743 111.775 114.554 -0.060 0.000 2.956 87 T HA 0.770 5.120 4.350 -0.000 0.000 0.312 87 T C -0.099 174.272 174.700 -0.548 0.000 1.151 87 T CA 0.595 62.628 62.100 -0.112 0.000 1.024 87 T CB 1.786 70.740 68.868 0.143 0.000 1.140 87 T HN 2.257 nan 8.240 nan 0.000 0.473 88 G N 0.252 108.807 108.800 -0.409 0.000 2.452 88 G HA2 0.645 4.605 3.960 -0.000 0.000 0.324 88 G HA3 0.645 4.605 3.960 -0.000 0.000 0.324 88 G C 0.107 174.872 174.900 -0.224 0.000 1.214 88 G CA -0.822 43.964 45.100 -0.524 0.000 0.947 88 G HN 1.220 nan 8.290 nan 0.000 0.478 89 A N 0.860 123.642 122.820 -0.064 0.000 2.993 89 A HA 0.524 4.844 4.320 -0.000 0.000 0.281 89 A C 1.474 179.153 177.584 0.158 0.000 1.847 89 A CA 0.750 52.997 52.037 0.350 0.000 1.470 89 A CB -1.083 18.168 19.000 0.418 0.000 1.028 89 A HN 2.403 nan 8.150 nan 0.000 0.604 90 G N 1.356 110.234 108.800 0.129 0.000 2.147 90 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.128 90 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.128 90 G C 0.897 175.829 174.900 0.052 0.000 1.026 90 G CA 0.317 45.472 45.100 0.092 0.000 0.693 90 G HN 0.887 nan 8.290 nan 0.000 0.499 91 R N 0.119 120.639 120.500 0.033 0.000 2.185 91 R HA -0.173 4.167 4.340 -0.000 0.000 0.247 91 R C 1.949 178.260 176.300 0.018 0.000 1.159 91 R CA 2.282 58.384 56.100 0.003 0.000 0.988 91 R CB -0.114 30.183 30.300 -0.005 0.000 0.871 91 R HN 0.400 nan 8.270 nan 0.000 0.458 92 E N 0.855 121.076 120.200 0.036 0.000 2.004 92 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 92 E C 1.894 178.512 176.600 0.030 0.000 0.987 92 E CA 1.537 57.956 56.400 0.032 0.000 0.822 92 E CB -0.381 29.341 29.700 0.038 0.000 0.779 92 E HN 0.295 nan 8.360 nan 0.000 0.458 93 Q N 0.157 119.983 119.800 0.043 0.000 2.294 93 Q HA -0.307 4.033 4.340 -0.000 0.000 0.215 93 Q C 1.932 177.945 176.000 0.022 0.000 1.000 93 Q CA 1.764 57.593 55.803 0.044 0.000 0.916 93 Q CB -0.508 28.275 28.738 0.075 0.000 0.932 93 Q HN 0.362 nan 8.270 nan 0.000 0.420 94 A N 1.261 124.091 122.820 0.018 0.000 1.824 94 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 94 A C 2.080 179.663 177.584 -0.002 0.000 1.209 94 A CA 1.568 53.605 52.037 0.001 0.000 0.614 94 A CB -0.937 18.061 19.000 -0.002 0.000 0.852 94 A HN 0.348 nan 8.150 nan 0.000 0.447 95 I N -1.064 119.506 120.570 0.000 0.000 2.315 95 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 95 I C 2.689 178.805 176.117 -0.001 0.000 1.125 95 I CA 1.954 63.253 61.300 -0.002 0.000 1.392 95 I CB -0.453 37.545 38.000 -0.003 0.000 1.065 95 I HN 0.300 nan 8.210 nan 0.000 0.424 96 R N 1.337 121.840 120.500 0.004 0.000 2.066 96 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 96 R C 2.486 178.786 176.300 0.000 0.000 1.131 96 R CA 1.514 57.618 56.100 0.005 0.000 0.955 96 R CB -0.517 29.791 30.300 0.012 0.000 0.851 96 R HN 0.350 nan 8.270 nan 0.000 0.432 97 A N 0.947 123.764 122.820 -0.004 0.000 1.958 97 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 97 A C 2.057 179.635 177.584 -0.011 0.000 1.178 97 A CA 1.727 53.755 52.037 -0.014 0.000 0.642 97 A CB -0.798 18.185 19.000 -0.029 0.000 0.816 97 A HN 0.321 nan 8.150 nan 0.000 0.453 98 L N -0.927 120.292 121.223 -0.007 0.000 1.933 98 L HA -0.335 4.005 4.340 -0.000 0.000 0.220 98 L C 2.930 179.798 176.870 -0.004 0.000 1.078 98 L CA 2.162 56.999 54.840 -0.005 0.000 0.773 98 L CB -1.404 40.652 42.059 -0.005 0.000 0.890 98 L HN 0.516 nan 8.230 nan 0.000 0.434 99 Q N 0.556 120.353 119.800 -0.004 0.000 2.133 99 Q HA -0.256 4.084 4.340 -0.000 0.000 0.208 99 Q C 2.285 178.285 176.000 -0.001 0.000 0.991 99 Q CA 1.739 57.540 55.803 -0.003 0.000 0.867 99 Q CB -0.707 28.030 28.738 -0.002 0.000 0.911 99 Q HN 0.571 nan 8.270 nan 0.000 0.417 100 A N 1.438 124.257 122.820 -0.001 0.000 1.863 100 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 100 A C 2.234 179.816 177.584 -0.002 0.000 1.233 100 A CA 2.188 54.224 52.037 -0.002 0.000 0.655 100 A CB -1.351 17.647 19.000 -0.004 0.000 0.839 100 A HN 0.395 nan 8.150 nan 0.000 0.454 101 S N -0.963 114.735 115.700 -0.004 0.000 2.571 101 S HA 0.172 4.642 4.470 -0.000 0.000 0.245 101 S C 1.596 176.196 174.600 0.001 0.000 0.976 101 S CA 1.339 59.538 58.200 -0.002 0.000 0.954 101 S CB -1.397 61.801 63.200 -0.003 0.000 0.756 101 S HN 1.756 nan 8.310 nan 0.000 0.535 102 G N 1.754 110.554 108.800 0.001 0.000 2.987 102 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.363 102 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.363 102 G C 0.763 175.666 174.900 0.004 0.000 1.224 102 G CA 0.704 45.805 45.100 0.002 0.000 1.042 102 G HN 1.169 nan 8.290 nan 0.000 0.644 103 L N -0.313 120.914 121.223 0.005 0.000 4.269 103 L HA -0.243 4.097 4.340 -0.000 0.000 0.431 103 L C 0.568 177.443 176.870 0.009 0.000 1.139 103 L CA 1.399 56.245 54.840 0.009 0.000 0.982 103 L CB -1.277 40.789 42.059 0.011 0.000 1.915 103 L HN 1.380 nan 8.230 nan 0.000 1.015 104 Q N -0.818 118.985 119.800 0.006 0.000 3.217 104 Q HA -0.065 4.275 4.340 -0.000 0.000 0.107 104 Q C -1.006 174.994 176.000 0.001 0.000 1.441 104 Q CA 0.785 56.590 55.803 0.004 0.000 0.705 104 Q CB -0.216 28.525 28.738 0.006 0.000 0.758 104 Q HN 0.057 nan 8.270 nan 0.000 0.408 105 V N 5.502 125.415 119.914 -0.001 0.000 2.562 105 V HA 0.235 4.355 4.120 -0.000 0.000 0.274 105 V C 1.089 177.179 176.094 -0.008 0.000 1.075 105 V CA -0.114 62.183 62.300 -0.005 0.000 1.204 105 V CB 0.979 32.800 31.823 -0.004 0.000 1.478 105 V HN 0.591 nan 8.190 nan 0.000 0.622 106 K N 1.274 121.668 120.400 -0.009 0.000 2.879 106 K HA 0.083 4.403 4.320 -0.000 0.000 0.324 106 K C 0.978 177.568 176.600 -0.017 0.000 1.081 106 K CA 0.758 57.038 56.287 -0.012 0.000 1.003 106 K CB 0.166 32.659 32.500 -0.011 0.000 0.988 106 K HN 0.618 nan 8.250 nan 0.000 0.446 107 S N -0.296 115.391 115.700 -0.021 0.000 2.645 107 S HA 0.435 4.905 4.470 -0.000 0.000 0.266 107 S C 0.248 174.824 174.600 -0.039 0.000 1.258 107 S CA -0.716 57.469 58.200 -0.025 0.000 0.990 107 S CB 0.677 63.864 63.200 -0.022 0.000 0.967 107 S HN 0.406 nan 8.310 nan 0.000 0.556 108 I N 0.957 121.503 120.570 -0.039 0.000 2.534 108 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 108 I C -1.111 174.974 176.117 -0.053 0.000 1.077 108 I CA -1.049 60.219 61.300 -0.053 0.000 1.051 108 I CB 2.148 40.121 38.000 -0.044 0.000 1.234 108 I HN 0.377 nan 8.210 nan 0.000 0.425 109 V N 3.640 123.509 119.914 -0.076 0.000 2.481 109 V HA 0.231 4.351 4.120 -0.000 0.000 0.286 109 V C -0.340 175.718 176.094 -0.061 0.000 1.042 109 V CA -0.431 61.828 62.300 -0.068 0.000 0.928 109 V CB 1.788 33.560 31.823 -0.085 0.000 0.986 109 V HN 0.763 nan 8.190 nan 0.000 0.462 110 D N 2.156 122.533 120.400 -0.038 0.000 2.392 110 D HA 0.446 5.086 4.640 -0.000 0.000 0.228 110 D C -0.091 176.198 176.300 -0.019 0.000 1.074 110 D CA -0.212 53.772 54.000 -0.026 0.000 0.838 110 D CB 1.601 42.392 40.800 -0.015 0.000 1.067 110 D HN 0.622 nan 8.370 nan 0.000 0.511 111 D N 1.154 121.542 120.400 -0.020 0.000 2.973 111 D HA 0.127 4.767 4.640 -0.000 0.000 0.187 111 D C -0.116 176.176 176.300 -0.013 0.000 1.467 111 D CA 0.392 54.385 54.000 -0.012 0.000 1.515 111 D CB 0.361 41.156 40.800 -0.010 0.000 1.182 111 D HN 0.315 nan 8.370 nan 0.000 0.213 112 T N 2.022 116.563 114.554 -0.022 0.000 3.795 112 T HA -0.111 4.239 4.350 -0.000 0.000 0.370 112 T C -2.429 172.257 174.700 -0.023 0.000 0.761 112 T CA 0.699 62.780 62.100 -0.030 0.000 1.923 112 T CB -1.418 67.442 68.868 -0.014 0.000 1.795 112 T HN 0.325 nan 8.240 nan 0.000 0.762 113 P HA 0.011 nan 4.420 nan 0.000 0.148 113 P C 0.824 178.122 177.300 -0.003 0.000 0.756 113 P CA 0.213 63.305 63.100 -0.014 0.000 1.236 113 P CB -0.319 31.365 31.700 -0.027 0.000 1.438 114 V N 4.878 124.806 119.914 0.024 0.000 3.098 114 V HA -0.113 4.007 4.120 -0.000 0.000 0.298 114 V C -0.969 175.175 176.094 0.083 0.000 1.200 114 V CA -0.128 62.201 62.300 0.048 0.000 1.321 114 V CB -0.465 31.404 31.823 0.077 0.000 0.947 114 V HN 0.415 nan 8.190 nan 0.000 0.513 115 P HA 0.279 nan 4.420 nan 0.000 0.285 115 P C -0.212 177.240 177.300 0.254 0.000 1.372 115 P CA 0.491 63.637 63.100 0.078 0.000 0.764 115 P CB 0.163 31.872 31.700 0.014 0.000 1.744 116 H N -4.232 114.821 119.070 -0.028 0.000 1.871 116 H HA 0.067 4.623 4.556 -0.000 0.000 0.123 116 H C -1.210 174.107 175.328 -0.018 0.000 0.996 116 H CA -0.149 55.887 56.048 -0.020 0.000 0.450 116 H CB -0.868 28.883 29.762 -0.018 0.000 0.548 116 H HN 0.195 nan 8.280 nan 0.000 0.257 117 N N -0.099 118.640 118.700 0.064 0.000 2.709 117 N HA -0.027 4.713 4.740 -0.000 0.000 0.271 117 N C 0.566 176.097 175.510 0.035 0.000 1.552 117 N CA 1.057 54.124 53.050 0.028 0.000 1.241 117 N CB -1.159 37.334 38.487 0.009 0.000 0.840 117 N HN 0.646 nan 8.380 nan 0.000 0.480 118 G N -0.853 107.959 108.800 0.019 0.000 4.211 118 G HA2 0.323 4.283 3.960 -0.000 0.000 0.192 118 G HA3 0.323 4.283 3.960 -0.000 0.000 0.192 118 G C 0.001 174.903 174.900 0.004 0.000 0.951 118 G CA 0.384 45.493 45.100 0.014 0.000 0.804 118 G HN 1.422 nan 8.290 nan 0.000 0.489 119 C N 0.111 119.411 119.300 -0.000 0.000 3.175 119 C HA 0.617 5.077 4.460 -0.000 0.000 0.352 119 C C 0.317 175.306 174.990 -0.001 0.000 0.938 119 C CA -1.662 57.355 59.018 -0.002 0.000 1.236 119 C CB -1.131 26.604 27.740 -0.009 0.000 1.623 119 C HN 0.374 nan 8.230 nan 0.000 0.597 120 R N 2.553 123.060 120.500 0.011 0.000 2.478 120 R HA 0.127 4.467 4.340 -0.000 0.000 0.277 120 R C -1.153 175.169 176.300 0.037 0.000 0.913 120 R CA 0.682 56.797 56.100 0.025 0.000 1.125 120 R CB 0.563 30.882 30.300 0.031 0.000 0.863 120 R HN 0.672 nan 8.270 nan 0.000 0.426 121 P HA 0.085 nan 4.420 nan 0.000 0.318 121 P C -0.878 176.528 177.300 0.175 0.000 1.309 121 P CA -0.219 62.953 63.100 0.121 0.000 0.736 121 P CB 0.656 32.483 31.700 0.211 0.000 1.440 122 K N -0.595 119.976 120.400 0.286 0.000 2.098 122 K HA 0.161 4.481 4.320 -0.000 0.000 0.258 122 K C 1.359 178.043 176.600 0.138 0.000 0.973 122 K CA -0.604 55.794 56.287 0.185 0.000 0.898 122 K CB 0.962 33.574 32.500 0.187 0.000 1.057 122 K HN 0.286 nan 8.250 nan 0.000 0.447 123 K N 1.984 122.409 120.400 0.041 0.000 2.128 123 K HA -0.370 3.950 4.320 -0.000 0.000 0.220 123 K C 1.380 177.916 176.600 -0.108 0.000 1.049 123 K CA 2.160 58.436 56.287 -0.018 0.000 0.948 123 K CB -0.035 32.443 32.500 -0.037 0.000 0.742 123 K HN 0.443 nan 8.250 nan 0.000 0.465 124 K N -1.032 119.210 120.400 -0.263 0.000 2.090 124 K HA -0.215 4.105 4.320 -0.000 0.000 0.218 124 K C 1.139 177.282 176.600 -0.762 0.000 1.055 124 K CA 2.368 58.247 56.287 -0.680 0.000 0.941 124 K CB -0.269 31.486 32.500 -1.241 0.000 0.722 124 K HN 0.288 nan 8.250 nan 0.000 0.458 125 F N -0.907 119.045 119.950 0.003 0.000 2.805 125 F HA 0.335 4.862 4.527 -0.000 0.000 0.317 125 F C 1.124 176.924 175.800 0.001 0.000 1.146 125 F CA -0.576 57.425 58.000 0.002 0.000 1.265 125 F CB 0.270 39.274 39.000 0.007 0.000 0.992 125 F HN -0.176 nan 8.300 nan 0.000 0.511 126 R N -0.068 120.516 120.500 0.140 0.000 2.195 126 R HA 0.155 4.495 4.340 -0.000 0.000 0.197 126 R C 1.597 177.922 176.300 0.041 0.000 0.990 126 R CA 0.066 56.221 56.100 0.091 0.000 1.048 126 R CB 0.093 30.434 30.300 0.068 0.000 0.997 126 R HN -0.008 nan 8.270 nan 0.000 0.502 127 K N 1.237 121.640 120.400 0.006 0.000 2.574 127 K HA 0.049 4.369 4.320 -0.000 0.000 0.193 127 K C 0.718 177.321 176.600 0.006 0.000 1.035 127 K CA 0.324 56.603 56.287 -0.012 0.000 0.982 127 K CB 0.311 32.782 32.500 -0.049 0.000 0.795 127 K HN 0.080 nan 8.250 nan 0.000 0.491 128 A N 0.893 123.736 122.820 0.039 0.000 2.842 128 A HA 0.231 4.551 4.320 -0.000 0.000 0.298 128 A C 0.291 177.902 177.584 0.046 0.000 1.293 128 A CA -0.372 51.696 52.037 0.051 0.000 0.959 128 A CB -0.071 18.989 19.000 0.099 0.000 1.119 128 A HN 0.098 nan 8.150 nan 0.000 0.564 129 S N 0.000 115.719 115.700 0.032 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.215 58.200 0.025 0.000 1.107 129 S CB 0.000 63.209 63.200 0.015 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517