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 2dyy_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKEVIFTENA PKPIGPYSQA IKAGNFLFIA GQIPIDPKTG EIVKGDIKDQ DATA SEQUENCE TRQVLENIKA ILEAAGYSLN DVIKVTVYLK DXXXXXXXNE VYAEYFGESK DATA SEQUENCE PARVAVEVSR LPKDVLIEIE AIAYKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 K N 2.101 122.541 120.400 0.067 0.000 2.535 2 K HA 0.624 4.944 4.320 -0.000 0.000 0.250 2 K C -1.998 174.644 176.600 0.069 0.000 0.948 2 K CA -0.372 55.959 56.287 0.074 0.000 0.796 2 K CB 2.004 34.537 32.500 0.054 0.000 1.216 2 K HN 0.611 nan 8.250 nan 0.000 0.432 3 E N 1.639 121.891 120.200 0.086 0.000 2.292 3 E HA 0.207 4.557 4.350 -0.000 0.000 0.272 3 E C -1.614 175.040 176.600 0.090 0.000 0.881 3 E CA -0.785 55.663 56.400 0.080 0.000 0.754 3 E CB 2.563 32.313 29.700 0.084 0.000 1.201 3 E HN 0.273 nan 8.360 nan 0.000 0.425 4 V N 4.507 124.468 119.914 0.078 0.000 2.461 4 V HA 0.346 4.466 4.120 -0.000 0.000 0.275 4 V C -0.647 175.514 176.094 0.110 0.000 1.047 4 V CA -0.417 61.937 62.300 0.088 0.000 0.955 4 V CB 0.272 32.134 31.823 0.066 0.000 0.988 4 V HN 0.553 nan 8.190 nan 0.000 0.471 5 I N 7.452 128.098 120.570 0.127 0.000 2.428 5 I HA 0.502 4.671 4.170 -0.000 0.000 0.296 5 I C -0.406 175.833 176.117 0.203 0.000 0.985 5 I CA -0.274 61.107 61.300 0.134 0.000 1.260 5 I CB 1.227 39.283 38.000 0.095 0.000 1.389 5 I HN 0.751 nan 8.210 nan 0.000 0.484 6 F N 3.964 123.926 119.950 0.020 0.000 2.651 6 F HA 0.382 4.909 4.527 -0.000 0.000 0.329 6 F C -0.624 175.181 175.800 0.008 0.000 1.186 6 F CA -0.206 57.799 58.000 0.007 0.000 1.046 6 F CB 1.574 40.571 39.000 -0.006 0.000 1.296 6 F HN 0.448 nan 8.300 nan 0.000 0.497 7 T N 3.330 117.429 114.554 -0.759 0.000 2.906 7 T HA 0.278 4.628 4.350 -0.000 0.000 0.295 7 T C 0.219 174.486 174.700 -0.721 0.000 1.061 7 T CA -0.267 61.536 62.100 -0.495 0.000 1.000 7 T CB 1.842 70.566 68.868 -0.240 0.000 1.103 7 T HN 0.735 nan 8.240 nan 0.000 0.486 8 E N 1.862 121.851 120.200 -0.352 0.000 2.511 8 E HA 0.130 4.480 4.350 -0.000 0.000 0.196 8 E C 1.175 177.675 176.600 -0.166 0.000 1.066 8 E CA 0.597 56.864 56.400 -0.221 0.000 0.871 8 E CB 0.041 29.715 29.700 -0.044 0.000 0.863 8 E HN 0.475 nan 8.360 nan 0.000 0.520 9 N N 0.003 118.599 118.700 -0.174 0.000 2.398 9 N HA 0.098 4.838 4.740 -0.000 0.000 0.188 9 N C -0.454 174.986 175.510 -0.117 0.000 1.122 9 N CA 0.516 53.498 53.050 -0.113 0.000 0.866 9 N CB 0.792 39.228 38.487 -0.085 0.000 0.970 9 N HN 0.091 nan 8.380 nan 0.000 0.462 10 A N 0.785 123.504 122.820 -0.167 0.000 2.469 10 A HA 0.664 4.984 4.320 -0.000 0.000 0.299 10 A C -2.689 174.829 177.584 -0.110 0.000 1.098 10 A CA -1.577 50.385 52.037 -0.125 0.000 0.737 10 A CB 1.137 20.061 19.000 -0.127 0.000 1.312 10 A HN -0.180 nan 8.150 nan 0.000 0.414 11 P HA 0.008 nan 4.420 nan 0.000 0.266 11 P C -0.732 176.582 177.300 0.023 0.000 1.186 11 P CA 0.249 63.349 63.100 0.001 0.000 0.767 11 P CB 0.374 32.093 31.700 0.031 0.000 0.820 12 K N 5.015 125.459 120.400 0.072 0.000 2.262 12 K HA 0.237 4.556 4.320 -0.000 0.000 0.282 12 K C -2.087 174.552 176.600 0.066 0.000 1.066 12 K CA -2.046 54.344 56.287 0.171 0.000 0.901 12 K CB 0.160 32.784 32.500 0.207 0.000 1.089 12 K HN 0.320 nan 8.250 nan 0.000 0.476 13 P HA -0.014 nan 4.420 nan 0.000 0.263 13 P C 0.243 177.396 177.300 -0.246 0.000 1.195 13 P CA 0.210 63.112 63.100 -0.331 0.000 0.762 13 P CB 0.682 31.847 31.700 -0.892 0.000 0.799 14 I N 1.475 121.972 120.570 -0.121 0.000 2.852 14 I HA 0.029 4.199 4.170 -0.000 0.000 0.264 14 I C 1.711 177.800 176.117 -0.047 0.000 1.179 14 I CA 0.649 61.918 61.300 -0.052 0.000 1.480 14 I CB -0.164 37.846 38.000 0.015 0.000 1.111 14 I HN 0.437 nan 8.210 nan 0.000 0.441 15 G N 1.353 110.150 108.800 -0.004 0.000 2.574 15 G HA2 0.264 4.223 3.960 -0.000 0.000 0.248 15 G HA3 0.264 4.223 3.960 -0.000 0.000 0.248 15 G C -2.133 172.781 174.900 0.023 0.000 1.422 15 G CA -0.418 44.735 45.100 0.088 0.000 1.051 15 G HN 0.005 nan 8.290 nan 0.000 0.560 16 P HA 0.259 nan 4.420 nan 0.000 0.231 16 P C -1.695 175.734 177.300 0.215 0.000 1.811 16 P CA 0.057 63.219 63.100 0.103 0.000 1.051 16 P CB -0.624 31.127 31.700 0.085 0.000 1.951 17 Y N -2.352 117.954 120.300 0.010 0.000 2.702 17 Y HA 0.625 5.175 4.550 -0.000 0.000 0.336 17 Y C -1.078 174.847 175.900 0.043 0.000 1.203 17 Y CA -1.269 56.844 58.100 0.020 0.000 1.072 17 Y CB 0.119 38.591 38.460 0.020 0.000 1.327 17 Y HN -0.131 nan 8.280 nan 0.000 0.456 18 S N 0.969 116.751 115.700 0.137 0.000 2.681 18 S HA 0.291 4.760 4.470 -0.000 0.000 0.299 18 S C 0.467 175.184 174.600 0.195 0.000 1.113 18 S CA -0.819 57.440 58.200 0.098 0.000 1.013 18 S CB 1.781 65.046 63.200 0.107 0.000 1.076 18 S HN 0.813 nan 8.310 nan 0.000 0.534 19 Q N 0.338 120.240 119.800 0.169 0.000 2.079 19 Q HA 0.156 4.496 4.340 -0.000 0.000 0.200 19 Q C 0.352 176.435 176.000 0.138 0.000 0.974 19 Q CA 0.981 56.874 55.803 0.151 0.000 0.840 19 Q CB 0.022 28.807 28.738 0.079 0.000 0.898 19 Q HN 0.716 nan 8.270 nan 0.000 0.430 20 A N 0.055 122.953 122.820 0.131 0.000 2.594 20 A HA 0.612 4.932 4.320 -0.000 0.000 0.296 20 A C -1.624 176.041 177.584 0.134 0.000 1.061 20 A CA -0.707 51.405 52.037 0.125 0.000 0.689 20 A CB 1.229 20.271 19.000 0.071 0.000 1.280 20 A HN 0.154 nan 8.150 nan 0.000 0.406 21 I N 1.318 121.989 120.570 0.169 0.000 2.465 21 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 21 I C -0.046 176.208 176.117 0.229 0.000 1.014 21 I CA -0.572 60.825 61.300 0.163 0.000 1.093 21 I CB 2.187 40.257 38.000 0.116 0.000 1.267 21 I HN 0.676 nan 8.210 nan 0.000 0.431 22 K N 5.480 125.994 120.400 0.191 0.000 2.253 22 K HA 0.690 5.010 4.320 -0.000 0.000 0.277 22 K C -0.816 175.929 176.600 0.241 0.000 1.053 22 K CA -0.374 56.049 56.287 0.228 0.000 0.892 22 K CB 1.202 33.823 32.500 0.201 0.000 1.102 22 K HN 0.761 nan 8.250 nan 0.000 0.469 23 A N 4.145 127.175 122.820 0.350 0.000 2.293 23 A HA 0.608 4.928 4.320 -0.000 0.000 0.312 23 A C 0.529 178.331 177.584 0.362 0.000 1.309 23 A CA 0.146 52.370 52.037 0.312 0.000 0.839 23 A CB 0.595 19.782 19.000 0.313 0.000 1.155 23 A HN 1.021 nan 8.150 nan 0.000 0.501 24 G N 2.699 111.642 108.800 0.238 0.000 2.565 24 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.295 24 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.295 24 G C 0.617 175.597 174.900 0.134 0.000 1.165 24 G CA 0.610 45.831 45.100 0.203 0.000 0.977 24 G HN 0.750 nan 8.290 nan 0.000 0.546 25 N N 0.687 119.415 118.700 0.047 0.000 2.236 25 N HA 0.283 5.023 4.740 -0.000 0.000 0.196 25 N C 0.070 175.420 175.510 -0.266 0.000 1.114 25 N CA 0.314 53.212 53.050 -0.253 0.000 0.859 25 N CB 0.170 38.254 38.487 -0.673 0.000 0.982 25 N HN 0.308 nan 8.380 nan 0.000 0.493 26 F N 0.541 120.611 119.950 0.200 0.000 2.399 26 F HA 0.432 4.959 4.527 -0.000 0.000 0.334 26 F C 0.247 176.046 175.800 -0.001 0.000 1.097 26 F CA -1.027 57.028 58.000 0.092 0.000 1.076 26 F CB 1.221 40.233 39.000 0.020 0.000 1.162 26 F HN -0.213 nan 8.300 nan 0.000 0.495 27 L N 3.777 124.937 121.223 -0.105 0.000 2.349 27 L HA 0.561 4.900 4.340 -0.000 0.000 0.278 27 L C -1.607 175.129 176.870 -0.223 0.000 0.996 27 L CA -0.424 54.311 54.840 -0.175 0.000 0.825 27 L CB 0.478 42.155 42.059 -0.638 0.000 1.243 27 L HN 0.336 nan 8.230 nan 0.000 0.412 28 F N 6.159 126.122 119.950 0.021 0.000 2.361 28 F HA 0.497 5.024 4.527 0.000 0.000 0.364 28 F C 0.217 176.029 175.800 0.020 0.000 1.120 28 F CA -0.520 57.497 58.000 0.029 0.000 1.102 28 F CB 0.735 39.759 39.000 0.040 0.000 1.183 28 F HN 0.232 nan 8.300 nan 0.000 0.476 29 I N 3.350 123.994 120.570 0.122 0.000 2.365 29 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 29 I C 0.608 176.799 176.117 0.124 0.000 1.004 29 I CA -0.873 60.485 61.300 0.097 0.000 1.311 29 I CB 1.229 39.252 38.000 0.038 0.000 1.401 29 I HN 0.653 nan 8.210 nan 0.000 0.491 30 A N 4.480 127.382 122.820 0.136 0.000 2.386 30 A HA 0.440 4.760 4.320 -0.000 0.000 0.246 30 A C 0.795 178.432 177.584 0.089 0.000 1.089 30 A CA -0.060 52.053 52.037 0.127 0.000 0.790 30 A CB -0.034 19.098 19.000 0.220 0.000 1.042 30 A HN 0.902 nan 8.150 nan 0.000 0.497 31 G N 0.795 109.615 108.800 0.034 0.000 2.254 31 G HA2 0.395 4.355 3.960 -0.000 0.000 0.253 31 G HA3 0.395 4.355 3.960 -0.000 0.000 0.253 31 G C -0.097 174.834 174.900 0.050 0.000 1.246 31 G CA -0.099 45.021 45.100 0.033 0.000 0.946 31 G HN 0.601 nan 8.290 nan 0.000 0.474 32 Q N 0.684 120.525 119.800 0.068 0.000 2.241 32 Q HA 0.508 4.848 4.340 -0.000 0.000 0.254 32 Q C 0.582 176.611 176.000 0.049 0.000 0.917 32 Q CA -0.370 55.468 55.803 0.058 0.000 0.919 32 Q CB 2.082 30.844 28.738 0.040 0.000 1.237 32 Q HN 0.708 nan 8.270 nan 0.000 0.434 33 I N -0.947 119.648 120.570 0.041 0.000 3.170 33 I HA 0.658 4.828 4.170 -0.000 0.000 0.312 33 I C -2.344 173.786 176.117 0.022 0.000 1.085 33 I CA -2.944 58.376 61.300 0.034 0.000 0.999 33 I CB 2.403 40.422 38.000 0.032 0.000 1.233 33 I HN 0.266 nan 8.210 nan 0.000 0.467 34 P HA 0.402 nan 4.420 nan 0.000 0.266 34 P C -0.884 176.422 177.300 0.010 0.000 1.586 34 P CA 0.320 63.424 63.100 0.007 0.000 1.088 34 P CB 0.109 31.814 31.700 0.008 0.000 1.584 35 I N 2.355 122.930 120.570 0.008 0.000 2.533 35 I HA 0.236 4.406 4.170 -0.000 0.000 0.290 35 I C 0.269 176.386 176.117 0.001 0.000 1.056 35 I CA -0.764 60.542 61.300 0.010 0.000 1.057 35 I CB 2.684 40.697 38.000 0.022 0.000 1.240 35 I HN 0.143 nan 8.210 nan 0.000 0.423 36 D N 9.223 129.623 120.400 0.000 0.000 2.352 36 D HA 0.122 4.762 4.640 -0.000 0.000 0.245 36 D C -1.544 174.753 176.300 -0.005 0.000 1.224 36 D CA -1.722 52.275 54.000 -0.005 0.000 0.879 36 D CB 1.688 42.487 40.800 -0.002 0.000 1.057 36 D HN 0.252 nan 8.370 nan 0.000 0.491 37 P HA -0.231 nan 4.420 nan 0.000 0.216 37 P C 1.073 178.368 177.300 -0.008 0.000 1.157 37 P CA 1.356 64.445 63.100 -0.019 0.000 0.880 37 P CB 0.373 32.047 31.700 -0.044 0.000 0.791 38 K N -1.032 119.363 120.400 -0.009 0.000 2.074 38 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 38 K C 2.332 178.935 176.600 0.005 0.000 1.048 38 K CA 2.045 58.331 56.287 -0.002 0.000 0.926 38 K CB -0.716 31.781 32.500 -0.004 0.000 0.713 38 K HN 0.210 nan 8.250 nan 0.000 0.444 39 T N -1.692 112.865 114.554 0.005 0.000 3.001 39 T HA 0.155 4.504 4.350 -0.000 0.000 0.251 39 T C 1.065 175.772 174.700 0.012 0.000 1.040 39 T CA 0.785 62.890 62.100 0.008 0.000 0.985 39 T CB 0.181 69.052 68.868 0.006 0.000 1.011 39 T HN 0.453 nan 8.240 nan 0.000 0.509 40 G N 1.407 110.214 108.800 0.013 0.000 2.166 40 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 40 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 40 G C -0.125 174.785 174.900 0.017 0.000 0.986 40 G CA 0.653 45.764 45.100 0.018 0.000 0.683 40 G HN 0.667 nan 8.290 nan 0.000 0.527 41 E N -0.358 119.850 120.200 0.013 0.000 2.195 41 E HA 0.651 5.001 4.350 -0.000 0.000 0.271 41 E C 0.349 176.957 176.600 0.012 0.000 0.923 41 E CA -1.171 55.237 56.400 0.013 0.000 0.790 41 E CB 0.591 30.298 29.700 0.011 0.000 1.155 41 E HN 0.131 nan 8.360 nan 0.000 0.402 42 I N 3.732 124.310 120.570 0.014 0.000 2.618 42 I HA 0.015 4.184 4.170 -0.000 0.000 0.284 42 I C 0.105 176.229 176.117 0.011 0.000 1.146 42 I CA 0.010 61.319 61.300 0.014 0.000 1.425 42 I CB 0.342 38.352 38.000 0.016 0.000 1.383 42 I HN 0.340 nan 8.210 nan 0.000 0.562 43 V N 4.424 124.344 119.914 0.009 0.000 2.572 43 V HA 0.255 4.375 4.120 -0.000 0.000 0.291 43 V C 0.336 176.436 176.094 0.010 0.000 1.039 43 V CA -0.533 61.772 62.300 0.008 0.000 1.055 43 V CB 0.282 32.108 31.823 0.005 0.000 0.969 43 V HN 0.710 nan 8.190 nan 0.000 0.482 44 K N 4.846 125.252 120.400 0.010 0.000 2.598 44 K HA 0.538 4.858 4.320 -0.000 0.000 0.226 44 K C 0.450 177.056 176.600 0.011 0.000 1.156 44 K CA 0.134 56.427 56.287 0.011 0.000 1.122 44 K CB 0.886 33.392 32.500 0.010 0.000 1.739 44 K HN 1.030 nan 8.250 nan 0.000 0.472 45 G N 0.383 109.190 108.800 0.012 0.000 3.217 45 G HA2 0.192 4.152 3.960 -0.000 0.000 0.213 45 G HA3 0.192 4.152 3.960 -0.000 0.000 0.213 45 G C -0.883 174.026 174.900 0.016 0.000 1.294 45 G CA -0.532 44.575 45.100 0.012 0.000 0.987 45 G HN 0.382 nan 8.290 nan 0.000 0.584 46 D N -1.093 119.318 120.400 0.017 0.000 2.388 46 D HA 0.141 4.780 4.640 -0.000 0.000 0.254 46 D C 1.392 177.708 176.300 0.026 0.000 1.111 46 D CA -0.822 53.191 54.000 0.021 0.000 0.993 46 D CB 1.862 42.674 40.800 0.021 0.000 1.118 46 D HN 0.138 nan 8.370 nan 0.000 0.502 47 I N 0.440 121.031 120.570 0.034 0.000 2.300 47 I HA -0.309 3.860 4.170 -0.000 0.000 0.252 47 I C 1.984 178.129 176.117 0.047 0.000 1.119 47 I CA 1.734 63.061 61.300 0.046 0.000 1.384 47 I CB -0.306 37.728 38.000 0.057 0.000 1.062 47 I HN 0.387 nan 8.210 nan 0.000 0.426 48 K N -0.177 120.247 120.400 0.041 0.000 2.103 48 K HA -0.105 4.214 4.320 -0.000 0.000 0.204 48 K C 1.725 178.333 176.600 0.014 0.000 1.052 48 K CA 1.385 57.693 56.287 0.034 0.000 0.945 48 K CB -0.187 32.334 32.500 0.035 0.000 0.722 48 K HN 0.326 nan 8.250 nan 0.000 0.443 49 D N 0.858 121.265 120.400 0.013 0.000 2.149 49 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 49 D C 1.914 178.213 176.300 -0.000 0.000 0.972 49 D CA 1.084 55.087 54.000 0.005 0.000 0.835 49 D CB 0.088 40.892 40.800 0.008 0.000 0.966 49 D HN 0.212 nan 8.370 nan 0.000 0.476 50 Q N -0.193 119.611 119.800 0.006 0.000 2.049 50 Q HA -0.093 4.247 4.340 -0.000 0.000 0.198 50 Q C 2.150 178.144 176.000 -0.009 0.000 0.971 50 Q CA 1.406 57.212 55.803 0.005 0.000 0.833 50 Q CB -0.095 28.655 28.738 0.019 0.000 0.896 50 Q HN 0.157 nan 8.270 nan 0.000 0.434 51 T N 0.176 114.725 114.554 -0.007 0.000 2.788 51 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 51 T C 1.779 176.407 174.700 -0.120 0.000 1.044 51 T CA 1.274 63.346 62.100 -0.046 0.000 1.139 51 T CB -0.044 68.810 68.868 -0.023 0.000 0.867 51 T HN 0.175 nan 8.240 nan 0.000 0.454 52 R N -0.253 120.200 120.500 -0.079 0.000 2.075 52 R HA -0.076 4.263 4.340 -0.000 0.000 0.232 52 R C 2.604 178.855 176.300 -0.081 0.000 1.126 52 R CA 1.629 57.690 56.100 -0.066 0.000 0.963 52 R CB -0.277 30.017 30.300 -0.010 0.000 0.858 52 R HN 0.337 nan 8.270 nan 0.000 0.435 53 Q N 0.251 120.017 119.800 -0.057 0.000 2.084 53 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 53 Q C 1.910 177.858 176.000 -0.086 0.000 0.978 53 Q CA 1.875 57.645 55.803 -0.055 0.000 0.844 53 Q CB -0.242 28.479 28.738 -0.029 0.000 0.898 53 Q HN 0.198 nan 8.270 nan 0.000 0.426 54 V N 0.105 119.966 119.914 -0.087 0.000 2.255 54 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 54 V C 2.138 178.124 176.094 -0.179 0.000 1.051 54 V CA 1.628 63.874 62.300 -0.090 0.000 1.018 54 V CB -0.611 31.183 31.823 -0.049 0.000 0.641 54 V HN 0.323 nan 8.190 nan 0.000 0.445 55 L N -0.210 120.827 121.223 -0.309 0.000 2.131 55 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 55 L C 2.397 178.861 176.870 -0.676 0.000 1.092 55 L CA 1.677 56.147 54.840 -0.617 0.000 0.759 55 L CB -1.008 40.465 42.059 -0.976 0.000 0.903 55 L HN 0.420 nan 8.230 nan 0.000 0.435 56 E N -0.703 119.256 120.200 -0.401 0.000 2.072 56 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 56 E C 1.909 178.411 176.600 -0.164 0.000 0.985 56 E CA 1.291 57.558 56.400 -0.223 0.000 0.801 56 E CB -0.165 29.487 29.700 -0.081 0.000 0.750 56 E HN 0.653 nan 8.360 nan 0.000 0.452 57 N N 0.686 119.302 118.700 -0.140 0.000 2.084 57 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 57 N C 2.021 177.473 175.510 -0.096 0.000 1.030 57 N CA 0.824 53.817 53.050 -0.096 0.000 0.849 57 N CB -0.104 38.344 38.487 -0.065 0.000 1.012 57 N HN 0.065 nan 8.380 nan 0.000 0.423 58 I N 1.574 122.075 120.570 -0.116 0.000 2.194 58 I HA -0.320 3.850 4.170 -0.000 0.000 0.246 58 I C 2.564 178.634 176.117 -0.079 0.000 1.093 58 I CA 1.244 62.497 61.300 -0.079 0.000 1.355 58 I CB -0.293 37.668 38.000 -0.064 0.000 1.046 58 I HN 0.200 nan 8.210 nan 0.000 0.413 59 K N 1.443 121.761 120.400 -0.138 0.000 2.097 59 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 59 K C 2.217 178.798 176.600 -0.031 0.000 1.049 59 K CA 1.491 57.735 56.287 -0.072 0.000 0.933 59 K CB -0.103 32.352 32.500 -0.074 0.000 0.717 59 K HN 0.293 nan 8.250 nan 0.000 0.442 60 A N 1.669 124.458 122.820 -0.052 0.000 1.883 60 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 60 A C 2.103 179.663 177.584 -0.040 0.000 1.186 60 A CA 1.740 53.749 52.037 -0.045 0.000 0.624 60 A CB -0.643 18.316 19.000 -0.069 0.000 0.822 60 A HN 0.369 nan 8.150 nan 0.000 0.444 61 I N -0.409 120.133 120.570 -0.047 0.000 2.179 61 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 61 I C 2.428 178.542 176.117 -0.006 0.000 1.088 61 I CA 1.184 62.462 61.300 -0.036 0.000 1.357 61 I CB -0.509 37.472 38.000 -0.032 0.000 1.051 61 I HN 0.289 nan 8.210 nan 0.000 0.409 62 L N 0.493 121.716 121.223 -0.000 0.000 2.013 62 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 62 L C 2.623 179.559 176.870 0.111 0.000 1.073 62 L CA 1.666 56.529 54.840 0.038 0.000 0.753 62 L CB -0.628 41.468 42.059 0.061 0.000 0.890 62 L HN 0.283 nan 8.230 nan 0.000 0.432 63 E N -0.121 120.121 120.200 0.070 0.000 2.051 63 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 63 E C 2.291 178.926 176.600 0.059 0.000 0.991 63 E CA 1.161 57.600 56.400 0.065 0.000 0.799 63 E CB -0.201 29.519 29.700 0.033 0.000 0.748 63 E HN 0.511 nan 8.360 nan 0.000 0.449 64 A N 1.327 124.168 122.820 0.035 0.000 1.972 64 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 64 A C 2.285 179.911 177.584 0.070 0.000 1.169 64 A CA 1.546 53.601 52.037 0.029 0.000 0.635 64 A CB -0.405 18.588 19.000 -0.011 0.000 0.810 64 A HN 0.274 nan 8.150 nan 0.000 0.446 65 A N -1.833 121.051 122.820 0.108 0.000 2.206 65 A HA 0.401 4.721 4.320 -0.000 0.000 0.211 65 A C 1.733 179.490 177.584 0.288 0.000 1.158 65 A CA 1.223 53.373 52.037 0.188 0.000 0.761 65 A CB -0.868 18.226 19.000 0.156 0.000 0.801 65 A HN 1.908 nan 8.150 nan 0.000 0.473 66 G N -2.438 106.481 108.800 0.198 0.000 2.132 66 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.228 66 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.228 66 G C -0.111 174.802 174.900 0.022 0.000 1.000 66 G CA 0.361 45.511 45.100 0.084 0.000 0.693 66 G HN 0.493 nan 8.290 nan 0.000 0.515 67 Y N 0.236 120.532 120.300 -0.007 0.000 2.631 67 Y HA 0.718 5.268 4.550 -0.000 0.000 0.328 67 Y C 0.948 176.853 175.900 0.009 0.000 1.118 67 Y CA -0.226 57.870 58.100 -0.006 0.000 1.206 67 Y CB 1.998 40.457 38.460 -0.001 0.000 1.337 67 Y HN 0.442 nan 8.280 nan 0.000 0.515 68 S N -0.789 115.029 115.700 0.197 0.000 2.709 68 S HA 0.423 4.893 4.470 -0.000 0.000 0.302 68 S C 0.192 174.885 174.600 0.156 0.000 1.127 68 S CA -0.873 57.405 58.200 0.130 0.000 0.905 68 S CB 1.002 64.249 63.200 0.077 0.000 1.151 68 S HN 0.685 nan 8.310 nan 0.000 0.510 69 L N 1.049 122.355 121.223 0.138 0.000 2.191 69 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 69 L C 1.807 178.797 176.870 0.200 0.000 1.103 69 L CA 1.534 56.480 54.840 0.177 0.000 0.769 69 L CB -0.872 41.283 42.059 0.160 0.000 0.908 69 L HN 0.858 nan 8.230 nan 0.000 0.438 70 N N -2.336 116.454 118.700 0.150 0.000 2.449 70 N HA -0.116 4.624 4.740 -0.000 0.000 0.191 70 N C 0.723 176.317 175.510 0.139 0.000 1.161 70 N CA 0.451 53.584 53.050 0.138 0.000 0.863 70 N CB -0.133 38.411 38.487 0.096 0.000 0.980 70 N HN 0.144 nan 8.380 nan 0.000 0.458 71 D N -0.291 120.210 120.400 0.168 0.000 2.367 71 D HA 0.069 4.709 4.640 -0.000 0.000 0.207 71 D C -0.231 176.177 176.300 0.179 0.000 1.034 71 D CA 0.067 54.185 54.000 0.198 0.000 0.861 71 D CB 0.361 41.351 40.800 0.316 0.000 0.943 71 D HN 0.072 nan 8.370 nan 0.000 0.515 72 V N 2.946 122.954 119.914 0.157 0.000 2.485 72 V HA 0.014 4.134 4.120 -0.000 0.000 0.287 72 V C 1.740 177.856 176.094 0.037 0.000 1.022 72 V CA 0.208 62.565 62.300 0.096 0.000 1.067 72 V CB 0.643 32.563 31.823 0.161 0.000 0.967 72 V HN 0.134 nan 8.190 nan 0.000 0.479 73 I N 1.351 121.925 120.570 0.006 0.000 3.883 73 I HA 0.451 4.621 4.170 -0.000 0.000 0.305 73 I C 0.759 176.832 176.117 -0.073 0.000 1.247 73 I CA 0.296 61.589 61.300 -0.012 0.000 1.350 73 I CB 0.398 38.420 38.000 0.038 0.000 1.194 73 I HN 0.511 nan 8.210 nan 0.000 0.441 74 K N 1.601 121.941 120.400 -0.101 0.000 2.513 74 K HA 0.675 4.995 4.320 -0.000 0.000 0.251 74 K C -1.877 174.628 176.600 -0.160 0.000 0.939 74 K CA -0.570 55.641 56.287 -0.125 0.000 0.793 74 K CB 3.287 35.733 32.500 -0.089 0.000 1.241 74 K HN -0.004 nan 8.250 nan 0.000 0.431 75 V N 2.605 122.402 119.914 -0.196 0.000 2.638 75 V HA 0.415 4.534 4.120 -0.000 0.000 0.306 75 V C -0.806 175.201 176.094 -0.145 0.000 1.052 75 V CA -0.678 61.511 62.300 -0.185 0.000 0.885 75 V CB 2.187 33.812 31.823 -0.331 0.000 0.999 75 V HN 0.870 nan 8.190 nan 0.000 0.424 76 T N 4.083 118.570 114.554 -0.112 0.000 2.779 76 T HA 0.620 4.970 4.350 -0.000 0.000 0.280 76 T C -0.533 174.033 174.700 -0.224 0.000 0.987 76 T CA -0.398 61.575 62.100 -0.213 0.000 0.966 76 T CB 1.600 70.332 68.868 -0.228 0.000 0.933 76 T HN 0.354 nan 8.240 nan 0.000 0.442 77 V N 4.394 124.132 119.914 -0.294 0.000 2.409 77 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 77 V C -1.235 174.702 176.094 -0.261 0.000 1.020 77 V CA -0.957 61.252 62.300 -0.151 0.000 0.848 77 V CB 0.692 32.498 31.823 -0.029 0.000 0.990 77 V HN 0.816 nan 8.190 nan 0.000 0.430 78 Y N 5.480 125.800 120.300 0.033 0.000 2.331 78 Y HA 0.757 5.307 4.550 0.000 0.000 0.338 78 Y C -0.270 175.649 175.900 0.030 0.000 0.992 78 Y CA -0.861 57.252 58.100 0.021 0.000 1.121 78 Y CB 1.508 39.976 38.460 0.012 0.000 1.184 78 Y HN 0.435 nan 8.280 nan 0.000 0.469 79 L N 2.777 124.092 121.223 0.154 0.000 2.341 79 L HA 0.504 4.844 4.340 -0.000 0.000 0.267 79 L C -0.290 176.633 176.870 0.088 0.000 1.009 79 L CA -1.350 53.554 54.840 0.106 0.000 0.819 79 L CB 1.510 43.611 42.059 0.071 0.000 1.323 79 L HN 0.442 nan 8.230 nan 0.000 0.425 80 K N 1.340 121.781 120.400 0.068 0.000 2.297 80 K HA 0.196 4.516 4.320 -0.000 0.000 0.286 80 K C -0.496 176.129 176.600 0.041 0.000 1.053 80 K CA -0.522 55.794 56.287 0.049 0.000 0.940 80 K CB 0.576 33.100 32.500 0.040 0.000 1.019 80 K HN 0.780 nan 8.250 nan 0.000 0.475 90 E N 0.201 120.495 120.200 0.157 0.000 2.478 90 E HA 0.042 4.392 4.350 -0.000 0.000 0.198 90 E C 1.272 177.941 176.600 0.115 0.000 1.046 90 E CA 0.715 57.186 56.400 0.118 0.000 0.870 90 E CB 0.175 29.910 29.700 0.057 0.000 0.818 90 E HN 0.264 nan 8.360 nan 0.000 0.527 91 V N 0.337 120.334 119.914 0.138 0.000 2.332 91 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 91 V C 1.723 177.830 176.094 0.021 0.000 1.055 91 V CA 2.081 64.397 62.300 0.027 0.000 1.038 91 V CB -0.989 30.799 31.823 -0.058 0.000 0.651 91 V HN 0.326 nan 8.190 nan 0.000 0.450 92 Y N 0.957 121.314 120.300 0.095 0.000 2.224 92 Y HA -0.065 4.485 4.550 -0.000 0.000 0.289 92 Y C 2.584 178.526 175.900 0.071 0.000 1.146 92 Y CA 1.063 59.236 58.100 0.122 0.000 1.182 92 Y CB -1.074 37.527 38.460 0.235 0.000 0.983 92 Y HN 0.179 nan 8.280 nan 0.000 0.524 93 A N 0.563 123.507 122.820 0.207 0.000 1.978 93 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 93 A C 2.145 179.726 177.584 -0.003 0.000 1.170 93 A CA 2.122 54.225 52.037 0.110 0.000 0.636 93 A CB -1.055 17.991 19.000 0.076 0.000 0.810 93 A HN 0.499 nan 8.150 nan 0.000 0.448 94 E N -1.937 118.184 120.200 -0.132 0.000 2.358 94 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 94 E C 1.606 177.957 176.600 -0.416 0.000 1.010 94 E CA 1.131 57.355 56.400 -0.292 0.000 0.856 94 E CB -0.625 28.818 29.700 -0.429 0.000 0.795 94 E HN 0.822 nan 8.360 nan 0.000 0.504 95 Y N -1.530 118.641 120.300 -0.216 0.000 2.422 95 Y HA 0.307 4.858 4.550 0.000 0.000 0.291 95 Y C 1.094 176.794 175.900 -0.333 0.000 1.144 95 Y CA 0.176 58.028 58.100 -0.413 0.000 1.208 95 Y CB 0.518 38.496 38.460 -0.804 0.000 1.195 95 Y HN 0.276 nan 8.280 nan 0.000 0.535 96 F N -0.620 119.460 119.950 0.217 0.000 2.684 96 F HA 0.402 4.929 4.527 -0.000 0.000 0.298 96 F C 1.743 177.603 175.800 0.100 0.000 1.120 96 F CA -0.504 57.587 58.000 0.152 0.000 1.332 96 F CB -0.535 38.566 39.000 0.169 0.000 0.986 96 F HN -0.028 nan 8.300 nan 0.000 0.524 97 G N -0.078 108.839 108.800 0.195 0.000 2.404 97 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.214 97 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.214 97 G C 1.356 176.319 174.900 0.106 0.000 1.189 97 G CA 0.241 45.415 45.100 0.124 0.000 0.789 97 G HN 0.392 nan 8.290 nan 0.000 0.533 98 E N -0.135 120.123 120.200 0.097 0.000 2.445 98 E HA 0.204 4.554 4.350 -0.000 0.000 0.189 98 E C 1.675 178.338 176.600 0.104 0.000 1.069 98 E CA -0.038 56.410 56.400 0.080 0.000 0.871 98 E CB 0.162 29.898 29.700 0.059 0.000 0.991 98 E HN 0.351 nan 8.360 nan 0.000 0.481 99 S N 0.135 115.924 115.700 0.148 0.000 2.979 99 S HA 0.080 4.550 4.470 -0.000 0.000 0.243 99 S C -0.111 174.553 174.600 0.106 0.000 1.036 99 S CA 0.001 58.294 58.200 0.155 0.000 0.846 99 S CB 0.255 63.614 63.200 0.266 0.000 0.806 99 S HN 0.242 nan 8.310 nan 0.000 0.568 100 K N 1.624 122.096 120.400 0.121 0.000 3.150 100 K HA -0.105 4.215 4.320 -0.000 0.000 0.267 100 K C -2.628 173.968 176.600 -0.006 0.000 1.028 100 K CA 0.554 56.876 56.287 0.059 0.000 0.753 100 K CB -1.686 30.842 32.500 0.047 0.000 1.288 100 K HN 0.432 nan 8.250 nan 0.000 0.473 101 P HA 0.103 nan 4.420 nan 0.000 0.271 101 P C -0.220 177.004 177.300 -0.126 0.000 1.233 101 P CA -0.241 62.784 63.100 -0.124 0.000 0.789 101 P CB 0.681 32.228 31.700 -0.254 0.000 0.951 102 A N 1.838 124.592 122.820 -0.109 0.000 2.401 102 A HA 0.330 4.650 4.320 -0.000 0.000 0.259 102 A C 0.498 178.004 177.584 -0.130 0.000 1.103 102 A CA -0.203 51.776 52.037 -0.097 0.000 0.789 102 A CB -0.066 18.889 19.000 -0.076 0.000 1.035 102 A HN 0.567 nan 8.150 nan 0.000 0.491 103 R N 1.974 122.401 120.500 -0.122 0.000 2.740 103 R HA 0.657 4.997 4.340 -0.000 0.000 0.282 103 R C -1.931 174.293 176.300 -0.125 0.000 0.969 103 R CA -0.379 55.636 56.100 -0.141 0.000 0.918 103 R CB 1.909 32.119 30.300 -0.151 0.000 1.175 103 R HN 0.502 nan 8.270 nan 0.000 0.464 104 V N 1.924 121.751 119.914 -0.145 0.000 2.656 104 V HA 0.757 4.877 4.120 -0.000 0.000 0.307 104 V C -0.770 175.209 176.094 -0.190 0.000 1.051 104 V CA -0.791 61.418 62.300 -0.152 0.000 0.893 104 V CB 1.707 33.436 31.823 -0.158 0.000 0.999 104 V HN 0.908 nan 8.190 nan 0.000 0.426 105 A N 4.191 126.910 122.820 -0.168 0.000 2.402 105 A HA 0.925 5.245 4.320 -0.000 0.000 0.291 105 A C -0.948 176.555 177.584 -0.135 0.000 1.051 105 A CA -0.454 51.482 52.037 -0.168 0.000 0.716 105 A CB 1.871 20.795 19.000 -0.127 0.000 1.223 105 A HN 1.708 nan 8.150 nan 0.000 0.425 106 V N -0.577 119.250 119.914 -0.145 0.000 3.114 106 V HA 0.782 4.902 4.120 -0.000 0.000 0.308 106 V C -0.834 175.263 176.094 0.006 0.000 1.168 106 V CA -0.860 61.403 62.300 -0.061 0.000 1.015 106 V CB 1.872 33.667 31.823 -0.046 0.000 1.050 106 V HN 0.844 nan 8.190 nan 0.000 0.433 107 E N 1.205 121.424 120.200 0.031 0.000 2.191 107 E HA 0.742 5.092 4.350 -0.000 0.000 0.274 107 E C -0.699 175.945 176.600 0.073 0.000 0.948 107 E CA -0.714 55.719 56.400 0.056 0.000 0.802 107 E CB 2.411 32.132 29.700 0.034 0.000 1.137 107 E HN 0.959 nan 8.360 nan 0.000 0.397 108 V N -0.988 118.976 119.914 0.084 0.000 3.156 108 V HA 0.392 4.512 4.120 -0.000 0.000 0.311 108 V C 0.800 176.918 176.094 0.040 0.000 1.208 108 V CA -0.678 61.663 62.300 0.068 0.000 1.063 108 V CB 1.421 33.296 31.823 0.088 0.000 1.098 108 V HN 0.649 nan 8.190 nan 0.000 0.452 109 S N -0.126 115.588 115.700 0.024 0.000 2.338 109 S HA 0.086 4.556 4.470 -0.000 0.000 0.218 109 S C 0.852 175.458 174.600 0.010 0.000 1.032 109 S CA 1.628 59.836 58.200 0.013 0.000 0.999 109 S CB -0.268 62.935 63.200 0.005 0.000 0.905 109 S HN 0.801 nan 8.310 nan 0.000 0.439 110 R N -0.456 120.045 120.500 0.001 0.000 2.710 110 R HA 0.549 4.889 4.340 -0.000 0.000 0.270 110 R C -2.009 174.280 176.300 -0.019 0.000 1.021 110 R CA -0.510 55.588 56.100 -0.003 0.000 0.889 110 R CB 0.867 31.163 30.300 -0.007 0.000 1.243 110 R HN 0.174 nan 8.270 nan 0.000 0.464 111 L N 1.845 123.060 121.223 -0.014 0.000 2.286 111 L HA 0.612 4.951 4.340 -0.000 0.000 0.265 111 L C -2.174 174.679 176.870 -0.030 0.000 1.012 111 L CA -2.609 52.212 54.840 -0.033 0.000 0.818 111 L CB 2.003 44.056 42.059 -0.009 0.000 1.337 111 L HN 0.495 nan 8.230 nan 0.000 0.438 112 P HA 0.045 nan 4.420 nan 0.000 0.263 112 P C -0.712 176.586 177.300 -0.004 0.000 1.195 112 P CA 0.150 63.234 63.100 -0.027 0.000 0.762 112 P CB 0.269 31.947 31.700 -0.038 0.000 0.799 113 K N 2.272 122.673 120.400 0.002 0.000 3.192 113 K HA -0.228 4.092 4.320 -0.000 0.000 0.278 113 K C -0.100 176.505 176.600 0.009 0.000 1.164 113 K CA 0.468 56.761 56.287 0.009 0.000 0.816 113 K CB -1.806 30.704 32.500 0.017 0.000 1.256 113 K HN 0.625 nan 8.250 nan 0.000 0.497 114 D N -0.067 120.336 120.400 0.005 0.000 2.701 114 D HA -0.179 4.461 4.640 -0.000 0.000 0.235 114 D C -0.183 176.125 176.300 0.013 0.000 1.155 114 D CA 1.198 55.203 54.000 0.008 0.000 0.649 114 D CB -0.526 40.279 40.800 0.008 0.000 1.050 114 D HN 0.159 nan 8.370 nan 0.000 0.425 115 V N 0.550 120.472 119.914 0.014 0.000 3.036 115 V HA 0.090 4.210 4.120 -0.000 0.000 0.308 115 V C 1.593 177.703 176.094 0.028 0.000 1.070 115 V CA -0.551 61.762 62.300 0.021 0.000 1.056 115 V CB 1.811 33.647 31.823 0.022 0.000 1.084 115 V HN 0.071 nan 8.190 nan 0.000 0.471 116 L N 3.195 124.439 121.223 0.034 0.000 2.179 116 L HA 0.325 4.665 4.340 -0.000 0.000 0.208 116 L C 0.513 177.419 176.870 0.061 0.000 1.096 116 L CA 1.580 56.446 54.840 0.043 0.000 0.779 116 L CB -0.029 42.054 42.059 0.042 0.000 0.922 116 L HN 0.522 nan 8.230 nan 0.000 0.443 117 I N -1.206 119.404 120.570 0.066 0.000 2.656 117 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 117 I C -1.234 174.941 176.117 0.097 0.000 1.144 117 I CA -0.507 60.849 61.300 0.094 0.000 1.038 117 I CB 2.097 40.159 38.000 0.103 0.000 1.244 117 I HN -0.056 nan 8.210 nan 0.000 0.420 118 E N 7.565 127.851 120.200 0.144 0.000 2.272 118 E HA 0.625 4.975 4.350 -0.000 0.000 0.269 118 E C -1.794 174.945 176.600 0.232 0.000 0.877 118 E CA -0.696 55.793 56.400 0.148 0.000 0.755 118 E CB 2.177 31.935 29.700 0.096 0.000 1.192 118 E HN 0.573 nan 8.360 nan 0.000 0.422 119 I N 3.529 124.205 120.570 0.176 0.000 2.499 119 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 119 I C -0.749 175.459 176.117 0.151 0.000 1.048 119 I CA -0.791 60.615 61.300 0.177 0.000 1.062 119 I CB 2.054 40.144 38.000 0.151 0.000 1.238 119 I HN 0.528 nan 8.210 nan 0.000 0.426 120 E N 5.678 125.976 120.200 0.162 0.000 2.195 120 E HA 0.878 5.227 4.350 -0.000 0.000 0.271 120 E C -1.243 175.400 176.600 0.072 0.000 0.923 120 E CA -0.904 55.572 56.400 0.126 0.000 0.790 120 E CB 2.573 32.372 29.700 0.165 0.000 1.155 120 E HN 0.621 nan 8.360 nan 0.000 0.402 121 A N 3.285 126.135 122.820 0.049 0.000 2.527 121 A HA 0.764 5.084 4.320 -0.000 0.000 0.293 121 A C -1.032 176.524 177.584 -0.046 0.000 1.117 121 A CA -0.943 51.093 52.037 -0.001 0.000 0.723 121 A CB 1.192 20.206 19.000 0.023 0.000 1.313 121 A HN 0.648 nan 8.150 nan 0.000 0.411 122 I N 0.304 120.816 120.570 -0.097 0.000 2.582 122 I HA 0.652 4.822 4.170 -0.000 0.000 0.292 122 I C 0.123 176.173 176.117 -0.112 0.000 1.066 122 I CA -0.595 60.593 61.300 -0.188 0.000 1.053 122 I CB 2.105 39.963 38.000 -0.237 0.000 1.241 122 I HN 0.814 nan 8.210 nan 0.000 0.421 123 A N 4.874 127.611 122.820 -0.139 0.000 2.423 123 A HA 0.834 5.154 4.320 -0.000 0.000 0.304 123 A C -2.033 175.612 177.584 0.102 0.000 1.104 123 A CA -0.459 51.554 52.037 -0.040 0.000 0.757 123 A CB 1.967 20.862 19.000 -0.176 0.000 1.313 123 A HN 0.644 nan 8.150 nan 0.000 0.423 124 Y N 0.195 120.531 120.300 0.059 0.000 2.512 124 Y HA 0.695 5.245 4.550 -0.000 0.000 0.348 124 Y C -0.543 175.402 175.900 0.076 0.000 0.990 124 Y CA -0.718 57.357 58.100 -0.042 0.000 1.033 124 Y CB 2.010 40.365 38.460 -0.175 0.000 1.259 124 Y HN 0.717 nan 8.280 nan 0.000 0.461 125 K N 4.293 124.241 120.400 -0.754 0.000 2.589 125 K HA 0.239 4.558 4.320 -0.000 0.000 0.253 125 K C -1.350 174.756 176.600 -0.825 0.000 0.974 125 K CA -0.502 55.423 56.287 -0.604 0.000 0.835 125 K CB 1.606 33.714 32.500 -0.653 0.000 1.272 125 K HN 0.874 nan 8.250 nan 0.000 0.444 126 E N 0.000 119.885 120.200 -0.524 0.000 2.725 126 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 126 E CA 0.000 56.197 56.400 -0.337 0.000 0.976 126 E CB 0.000 29.652 29.700 -0.079 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440