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 2iaa_1_C DATA FIRST_RESID 2 DATA SEQUENCE AcDVSIEGND SMQFNTKSIV VDKTcKEFTI NLKHTGKLPK AAMGHNVVVS DATA SEQUENCE KKSDESAVAT DGMKAGLNND YVKAGDERVI AHTSVIGGGE TDSVTFDVSK DATA SEQUENCE LKEGEDYAFF CSFPGHWSIM KGTIELGS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 c N 1.812 120.452 118.600 0.067 0.000 2.626 3 c HA 0.694 5.264 4.570 0.000 0.000 0.356 3 c C -0.521 173.820 174.090 0.417 0.000 1.398 3 c CA -0.365 56.078 56.329 0.190 0.000 1.678 3 c CB -1.635 40.939 42.510 0.105 0.000 2.430 3 c HN 0.524 nan 8.230 nan 0.000 0.561 4 D N 0.001 120.629 120.400 0.379 0.000 2.857 4 D HA 0.665 5.305 4.640 0.000 0.000 0.227 4 D C -1.392 174.980 176.300 0.120 0.000 1.192 4 D CA -0.079 54.003 54.000 0.137 0.000 0.857 4 D CB 2.382 43.205 40.800 0.040 0.000 1.645 4 D HN 0.050 nan 8.370 nan 0.000 0.482 5 V N 1.924 121.782 119.914 -0.093 0.000 2.655 5 V HA 0.403 4.523 4.120 0.000 0.000 0.301 5 V C -0.627 175.380 176.094 -0.145 0.000 1.082 5 V CA -0.715 61.541 62.300 -0.073 0.000 0.899 5 V CB 2.076 33.885 31.823 -0.024 0.000 1.014 5 V HN 0.580 nan 8.190 nan 0.000 0.429 6 S N 5.623 121.269 115.700 -0.090 0.000 2.422 6 S HA 0.662 5.132 4.470 0.000 0.000 0.308 6 S C -0.363 174.181 174.600 -0.093 0.000 1.097 6 S CA -0.264 57.884 58.200 -0.086 0.000 1.099 6 S CB 1.080 64.253 63.200 -0.044 0.000 0.976 6 S HN 0.661 nan 8.310 nan 0.000 0.471 7 I N 2.710 123.204 120.570 -0.128 0.000 2.648 7 I HA 0.511 4.681 4.170 0.000 0.000 0.304 7 I C -0.554 175.538 176.117 -0.043 0.000 1.009 7 I CA -0.604 60.611 61.300 -0.141 0.000 1.114 7 I CB 1.475 39.272 38.000 -0.338 0.000 1.293 7 I HN 0.538 nan 8.210 nan 0.000 0.449 8 E N 3.570 123.789 120.200 0.032 0.000 2.299 8 E HA 0.681 5.031 4.350 0.000 0.000 0.265 8 E C -0.939 175.780 176.600 0.198 0.000 0.911 8 E CA -1.048 55.410 56.400 0.097 0.000 0.789 8 E CB 2.182 31.921 29.700 0.065 0.000 1.246 8 E HN 0.763 nan 8.360 nan 0.000 0.427 9 G N 1.341 110.174 108.800 0.056 0.000 2.719 9 G HA2 0.409 4.369 3.960 0.000 0.000 0.298 9 G HA3 0.409 4.369 3.960 0.000 0.000 0.298 9 G C -1.022 173.698 174.900 -0.301 0.000 1.433 9 G CA -0.671 44.286 45.100 -0.238 0.000 1.034 9 G HN 0.495 nan 8.290 nan 0.000 0.517 10 N N 0.015 118.563 118.700 -0.253 0.000 2.813 10 N HA 0.362 5.102 4.740 0.000 0.000 0.320 10 N C 0.143 175.684 175.510 0.053 0.000 1.315 10 N CA -0.951 52.059 53.050 -0.067 0.000 0.871 10 N CB 1.021 39.496 38.487 -0.019 0.000 1.241 10 N HN 0.161 nan 8.380 nan 0.000 0.602 11 D N -1.059 119.407 120.400 0.110 0.000 2.371 11 D HA 0.004 4.644 4.640 0.000 0.000 0.221 11 D C 0.132 176.441 176.300 0.015 0.000 0.986 11 D CA 0.775 54.838 54.000 0.105 0.000 0.899 11 D CB -0.152 40.699 40.800 0.086 0.000 0.902 11 D HN 0.450 nan 8.370 nan 0.000 0.530 12 S N 0.138 115.823 115.700 -0.025 0.000 2.582 12 S HA 0.139 4.609 4.470 0.000 0.000 0.234 12 S C 0.946 175.463 174.600 -0.138 0.000 0.961 12 S CA -0.253 57.905 58.200 -0.070 0.000 0.953 12 S CB 0.033 63.198 63.200 -0.057 0.000 0.800 12 S HN 0.239 nan 8.310 nan 0.000 0.471 13 M N 1.413 120.912 119.600 -0.169 0.000 2.297 13 M HA -0.244 4.236 4.480 0.000 0.000 0.200 13 M C -1.073 175.004 176.300 -0.371 0.000 0.414 13 M CA 0.741 55.853 55.300 -0.312 0.000 0.449 13 M CB -1.115 31.252 32.600 -0.388 0.000 1.436 13 M HN 0.314 nan 8.290 nan 0.000 0.912 14 Q N 0.053 119.626 119.800 -0.379 0.000 2.397 14 Q HA 0.651 4.991 4.340 0.000 0.000 0.275 14 Q C -1.127 174.721 176.000 -0.253 0.000 1.090 14 Q CA -0.722 54.914 55.803 -0.278 0.000 0.809 14 Q CB 2.005 30.667 28.738 -0.127 0.000 1.362 14 Q HN 0.433 nan 8.270 nan 0.000 0.431 15 F N 1.145 121.036 119.950 -0.098 0.000 2.432 15 F HA 0.240 4.767 4.527 0.000 0.000 0.329 15 F C 1.336 177.138 175.800 0.003 0.000 1.076 15 F CA -0.742 57.237 58.000 -0.035 0.000 1.018 15 F CB 1.251 40.307 39.000 0.092 0.000 1.201 15 F HN 0.689 nan 8.300 nan 0.000 0.489 16 N N -0.315 118.524 118.700 0.230 0.000 2.370 16 N HA 0.054 4.794 4.740 0.000 0.000 0.198 16 N C -0.638 174.943 175.510 0.119 0.000 1.156 16 N CA 0.106 53.230 53.050 0.124 0.000 0.839 16 N CB 0.276 38.807 38.487 0.075 0.000 0.989 16 N HN 0.340 nan 8.380 nan 0.000 0.468 17 T N 0.234 114.896 114.554 0.179 0.000 2.956 17 T HA 0.187 4.537 4.350 0.000 0.000 0.312 17 T C 0.156 175.052 174.700 0.327 0.000 1.151 17 T CA -0.910 61.295 62.100 0.176 0.000 1.024 17 T CB 2.294 71.207 68.868 0.074 0.000 1.140 17 T HN 0.239 nan 8.240 nan 0.000 0.473 18 K N 0.037 120.600 120.400 0.272 0.000 2.374 18 K HA 0.414 4.734 4.320 0.000 0.000 0.202 18 K C 0.119 176.919 176.600 0.333 0.000 1.040 18 K CA -0.325 56.121 56.287 0.265 0.000 1.085 18 K CB 0.539 33.125 32.500 0.143 0.000 0.873 18 K HN 0.468 nan 8.250 nan 0.000 0.539 19 S N 0.467 116.380 115.700 0.356 0.000 2.563 19 S HA 0.496 4.966 4.470 0.000 0.000 0.279 19 S C -0.851 173.854 174.600 0.175 0.000 1.155 19 S CA -0.976 57.419 58.200 0.325 0.000 0.928 19 S CB 0.834 64.150 63.200 0.193 0.000 1.107 19 S HN 0.191 nan 8.310 nan 0.000 0.462 20 I N 2.413 123.058 120.570 0.126 0.000 2.474 20 I HA 0.607 4.777 4.170 0.000 0.000 0.294 20 I C -0.885 175.280 176.117 0.080 0.000 1.005 20 I CA -1.216 60.095 61.300 0.019 0.000 1.113 20 I CB 2.144 40.060 38.000 -0.140 0.000 1.289 20 I HN 0.509 nan 8.210 nan 0.000 0.436 21 V N 6.227 126.169 119.914 0.046 0.000 2.448 21 V HA 0.401 4.521 4.120 0.000 0.000 0.295 21 V C -0.121 175.890 176.094 -0.139 0.000 1.025 21 V CA -0.778 61.517 62.300 -0.007 0.000 0.859 21 V CB 1.980 33.798 31.823 -0.008 0.000 0.988 21 V HN 0.529 nan 8.190 nan 0.000 0.431 22 V N 0.783 120.554 119.914 -0.238 0.000 2.547 22 V HA 0.666 4.786 4.120 0.000 0.000 0.299 22 V C -0.350 175.535 176.094 -0.348 0.000 1.040 22 V CA -0.543 61.416 62.300 -0.568 0.000 0.913 22 V CB 1.800 33.232 31.823 -0.653 0.000 0.992 22 V HN 0.791 nan 8.190 nan 0.000 0.449 23 D N 3.250 123.428 120.400 -0.370 0.000 2.308 23 D HA 0.273 4.913 4.640 0.000 0.000 0.251 23 D C 1.070 177.260 176.300 -0.183 0.000 1.127 23 D CA -0.083 53.790 54.000 -0.212 0.000 0.876 23 D CB 1.749 42.446 40.800 -0.172 0.000 1.176 23 D HN 0.690 nan 8.370 nan 0.000 0.446 24 K N 1.039 121.369 120.400 -0.117 0.000 2.113 24 K HA -0.180 4.140 4.320 0.000 0.000 0.208 24 K C 1.868 178.417 176.600 -0.086 0.000 1.047 24 K CA 1.795 58.030 56.287 -0.087 0.000 0.928 24 K CB -0.264 32.204 32.500 -0.053 0.000 0.716 24 K HN 0.624 nan 8.250 nan 0.000 0.446 25 T N -0.657 113.847 114.554 -0.083 0.000 2.849 25 T HA -0.135 4.215 4.350 0.000 0.000 0.270 25 T C 1.202 175.853 174.700 -0.082 0.000 1.066 25 T CA 0.642 62.700 62.100 -0.070 0.000 1.130 25 T CB -0.865 67.966 68.868 -0.061 0.000 0.864 25 T HN 0.111 nan 8.240 nan 0.000 0.481 26 c N 2.799 121.327 118.600 -0.120 0.000 2.629 26 c HA 0.424 4.994 4.570 0.000 0.000 0.410 26 c C 1.808 175.828 174.090 -0.118 0.000 1.339 26 c CA -0.646 55.605 56.329 -0.130 0.000 1.810 26 c CB 0.391 42.773 42.510 -0.214 0.000 2.549 26 c HN 0.521 nan 8.230 nan 0.000 0.589 27 K N 2.313 122.659 120.400 -0.090 0.000 2.166 27 K HA 0.012 4.332 4.320 0.000 0.000 0.201 27 K C 0.640 177.175 176.600 -0.108 0.000 1.052 27 K CA 1.141 57.380 56.287 -0.080 0.000 0.969 27 K CB 0.198 32.666 32.500 -0.055 0.000 0.761 27 K HN 0.903 nan 8.250 nan 0.000 0.459 28 E N -0.700 119.431 120.200 -0.114 0.000 2.256 28 E HA 0.197 4.547 4.350 0.000 0.000 0.268 28 E C -1.303 175.219 176.600 -0.131 0.000 0.877 28 E CA -0.796 55.506 56.400 -0.163 0.000 0.757 28 E CB 1.055 30.691 29.700 -0.107 0.000 1.183 28 E HN 0.049 nan 8.360 nan 0.000 0.418 29 F N 2.011 121.621 119.950 -0.568 0.000 2.425 29 F HA 0.481 5.008 4.527 0.000 0.000 0.331 29 F C -0.683 174.909 175.800 -0.347 0.000 1.085 29 F CA -0.656 57.051 58.000 -0.487 0.000 1.028 29 F CB 2.057 40.688 39.000 -0.615 0.000 1.177 29 F HN 0.443 nan 8.300 nan 0.000 0.487 30 T N 6.582 120.866 114.554 -0.450 0.000 2.812 30 T HA 0.405 4.755 4.350 0.000 0.000 0.282 30 T C -0.879 173.413 174.700 -0.681 0.000 0.990 30 T CA -0.459 61.391 62.100 -0.417 0.000 0.960 30 T CB 1.467 70.222 68.868 -0.188 0.000 0.948 30 T HN 0.511 nan 8.240 nan 0.000 0.438 31 I N 3.541 123.842 120.570 -0.449 0.000 2.474 31 I HA 0.493 4.663 4.170 0.000 0.000 0.294 31 I C -1.127 174.855 176.117 -0.225 0.000 1.005 31 I CA -0.826 60.230 61.300 -0.406 0.000 1.113 31 I CB 1.074 38.866 38.000 -0.346 0.000 1.289 31 I HN 0.479 nan 8.210 nan 0.000 0.436 32 N N 7.794 126.379 118.700 -0.192 0.000 2.372 32 N HA 0.397 5.137 4.740 0.000 0.000 0.285 32 N C -1.327 174.131 175.510 -0.087 0.000 1.008 32 N CA -0.488 52.496 53.050 -0.109 0.000 0.880 32 N CB 2.579 41.016 38.487 -0.083 0.000 1.239 32 N HN 0.414 nan 8.380 nan 0.000 0.484 33 L N 1.705 122.907 121.223 -0.035 0.000 2.307 33 L HA 0.480 4.820 4.340 0.000 0.000 0.284 33 L C -0.613 176.296 176.870 0.065 0.000 1.023 33 L CA -0.223 54.626 54.840 0.014 0.000 0.810 33 L CB 0.797 42.894 42.059 0.063 0.000 1.231 33 L HN 0.348 nan 8.230 nan 0.000 0.423 34 K N 3.810 124.261 120.400 0.086 0.000 2.502 34 K HA 0.308 4.628 4.320 0.000 0.000 0.254 34 K C -1.269 175.434 176.600 0.172 0.000 0.947 34 K CA -0.778 55.577 56.287 0.114 0.000 0.834 34 K CB 1.220 33.765 32.500 0.074 0.000 1.112 34 K HN 0.510 nan 8.250 nan 0.000 0.427 35 H N 3.222 122.366 119.070 0.123 0.000 2.911 35 H HA 0.036 4.592 4.556 0.000 0.000 0.273 35 H C 0.501 175.890 175.328 0.101 0.000 1.157 35 H CA 0.287 56.428 56.048 0.156 0.000 1.402 35 H CB 0.549 30.398 29.762 0.146 0.000 1.463 35 H HN 0.729 nan 8.280 nan 0.000 0.475 36 T N 0.835 115.553 114.554 0.273 0.000 3.148 36 T HA 0.166 4.516 4.350 0.000 0.000 0.253 36 T C 1.158 175.999 174.700 0.235 0.000 1.134 36 T CA 0.026 62.245 62.100 0.199 0.000 1.051 36 T CB 0.193 69.123 68.868 0.103 0.000 0.959 36 T HN 0.492 nan 8.240 nan 0.000 0.525 37 G N 1.438 110.519 108.800 0.469 0.000 2.543 37 G HA2 0.498 4.458 3.960 0.000 0.000 0.290 37 G HA3 0.498 4.458 3.960 0.000 0.000 0.290 37 G C 0.372 175.345 174.900 0.121 0.000 1.310 37 G CA -0.688 44.603 45.100 0.318 0.000 1.025 37 G HN 0.475 nan 8.290 nan 0.000 0.502 38 K N -1.327 119.097 120.400 0.039 0.000 2.438 38 K HA 0.330 4.650 4.320 0.000 0.000 0.206 38 K C 0.110 176.661 176.600 -0.080 0.000 1.081 38 K CA -0.380 55.883 56.287 -0.039 0.000 1.053 38 K CB 0.192 32.688 32.500 -0.007 0.000 0.908 38 K HN 0.231 nan 8.250 nan 0.000 0.556 39 L N 4.015 125.188 121.223 -0.084 0.000 2.397 39 L HA 0.312 4.652 4.340 0.000 0.000 0.271 39 L C -1.964 174.807 176.870 -0.166 0.000 1.148 39 L CA -2.274 52.515 54.840 -0.084 0.000 0.825 39 L CB 0.538 42.577 42.059 -0.033 0.000 1.117 39 L HN 0.052 nan 8.230 nan 0.000 0.456 40 P HA 0.003 nan 4.420 nan 0.000 0.269 40 P C -0.238 177.009 177.300 -0.088 0.000 1.215 40 P CA -0.412 62.633 63.100 -0.091 0.000 0.780 40 P CB 0.583 32.263 31.700 -0.032 0.000 0.898 41 K N 1.600 121.963 120.400 -0.060 0.000 2.152 41 K HA -0.159 4.161 4.320 0.000 0.000 0.206 41 K C 1.785 178.473 176.600 0.145 0.000 1.048 41 K CA 1.763 58.053 56.287 0.004 0.000 0.933 41 K CB -1.020 31.525 32.500 0.076 0.000 0.721 41 K HN 0.305 nan 8.250 nan 0.000 0.447 42 A N 0.970 123.871 122.820 0.135 0.000 2.019 42 A HA 0.050 4.370 4.320 0.000 0.000 0.219 42 A C 2.294 180.020 177.584 0.237 0.000 1.164 42 A CA 1.604 53.761 52.037 0.199 0.000 0.644 42 A CB -0.495 18.569 19.000 0.107 0.000 0.805 42 A HN 0.550 nan 8.150 nan 0.000 0.449 43 A N -2.693 120.201 122.820 0.124 0.000 2.013 43 A HA 0.531 4.851 4.320 0.000 0.000 0.204 43 A C 1.046 178.637 177.584 0.012 0.000 1.262 43 A CA 1.233 53.330 52.037 0.099 0.000 0.800 43 A CB 0.176 19.203 19.000 0.044 0.000 0.909 43 A HN 0.587 nan 8.150 nan 0.000 0.472 44 M N 0.562 120.066 119.600 -0.160 0.000 3.269 44 M HA 0.449 4.929 4.480 0.000 0.000 0.340 44 M C -0.105 175.832 176.300 -0.606 0.000 1.662 44 M CA -0.515 54.585 55.300 -0.334 0.000 0.547 44 M CB 0.503 33.036 32.600 -0.112 0.000 1.449 44 M HN 0.184 nan 8.290 nan 0.000 0.459 45 G N 0.829 108.940 108.800 -1.149 0.000 2.476 45 G HA2 0.610 4.570 3.960 0.000 0.000 0.286 45 G HA3 0.610 4.570 3.960 0.000 0.000 0.286 45 G C -0.982 173.442 174.900 -0.792 0.000 1.177 45 G CA -0.216 44.446 45.100 -0.731 0.000 0.870 45 G HN 0.648 nan 8.290 nan 0.000 0.528 46 H N 0.072 119.179 119.070 0.061 0.000 2.865 46 H HA 0.506 5.062 4.556 0.000 0.000 0.372 46 H C -0.219 175.253 175.328 0.240 0.000 1.173 46 H CA -0.728 55.394 56.048 0.124 0.000 1.147 46 H CB 2.596 32.381 29.762 0.039 0.000 1.805 46 H HN 0.724 nan 8.280 nan 0.000 0.553 47 N N -0.393 118.564 118.700 0.428 0.000 3.020 47 N HA 0.294 5.034 4.740 0.000 0.000 0.248 47 N C -1.870 173.844 175.510 0.339 0.000 1.480 47 N CA -0.599 52.648 53.050 0.329 0.000 0.874 47 N CB 1.394 40.043 38.487 0.270 0.000 1.433 47 N HN 0.221 nan 8.380 nan 0.000 0.530 48 V N 0.252 120.285 119.914 0.197 0.000 2.531 48 V HA 0.580 4.700 4.120 0.000 0.000 0.301 48 V C -0.656 175.421 176.094 -0.029 0.000 1.034 48 V CA -0.744 61.629 62.300 0.121 0.000 0.865 48 V CB 1.517 33.360 31.823 0.033 0.000 0.995 48 V HN 0.547 nan 8.190 nan 0.000 0.424 49 V N 5.347 125.112 119.914 -0.249 0.000 2.444 49 V HA 0.477 4.597 4.120 0.000 0.000 0.294 49 V C -0.220 175.653 176.094 -0.368 0.000 1.022 49 V CA -0.646 61.408 62.300 -0.410 0.000 0.850 49 V CB 2.034 33.385 31.823 -0.786 0.000 0.992 49 V HN 0.615 nan 8.190 nan 0.000 0.426 50 V N 4.007 123.827 119.914 -0.158 0.000 2.439 50 V HA 0.789 4.909 4.120 0.000 0.000 0.282 50 V C 0.199 176.334 176.094 0.068 0.000 1.039 50 V CA 0.144 62.422 62.300 -0.037 0.000 0.913 50 V CB 1.517 33.182 31.823 -0.263 0.000 0.983 50 V HN 0.955 nan 8.190 nan 0.000 0.460 51 S N 3.805 119.676 115.700 0.285 0.000 2.587 51 S HA 0.434 4.904 4.470 0.000 0.000 0.269 51 S C -1.030 173.835 174.600 0.441 0.000 1.154 51 S CA -0.960 57.440 58.200 0.334 0.000 0.824 51 S CB 1.497 64.908 63.200 0.352 0.000 1.118 51 S HN 0.681 nan 8.310 nan 0.000 0.462 52 K N 2.283 122.910 120.400 0.379 0.000 2.484 52 K HA 0.056 4.376 4.320 0.000 0.000 0.280 52 K C 1.259 177.910 176.600 0.085 0.000 1.013 52 K CA -0.124 56.265 56.287 0.169 0.000 1.029 52 K CB 0.397 32.919 32.500 0.037 0.000 0.902 52 K HN 0.613 nan 8.250 nan 0.000 0.481 53 K N 1.997 122.412 120.400 0.025 0.000 2.163 53 K HA -0.301 4.019 4.320 0.000 0.000 0.210 53 K C 1.803 178.382 176.600 -0.036 0.000 1.048 53 K CA 2.433 58.722 56.287 0.004 0.000 0.928 53 K CB -0.056 32.435 32.500 -0.014 0.000 0.716 53 K HN 0.709 nan 8.250 nan 0.000 0.459 54 S N 0.091 115.768 115.700 -0.037 0.000 2.406 54 S HA -0.092 4.378 4.470 0.000 0.000 0.228 54 S C 1.377 175.943 174.600 -0.056 0.000 1.020 54 S CA 1.130 59.304 58.200 -0.043 0.000 0.965 54 S CB -0.055 63.125 63.200 -0.035 0.000 0.798 54 S HN 0.311 nan 8.310 nan 0.000 0.488 55 D N 1.483 121.864 120.400 -0.032 0.000 2.347 55 D HA -0.015 4.625 4.640 0.000 0.000 0.215 55 D C 1.719 177.962 176.300 -0.096 0.000 0.976 55 D CA 0.530 54.511 54.000 -0.030 0.000 0.884 55 D CB -0.163 40.660 40.800 0.038 0.000 0.915 55 D HN 0.706 nan 8.370 nan 0.000 0.526 56 E N 1.149 121.232 120.200 -0.195 0.000 2.045 56 E HA -0.258 4.092 4.350 0.000 0.000 0.212 56 E C 1.972 178.173 176.600 -0.667 0.000 1.039 56 E CA 1.687 57.735 56.400 -0.587 0.000 0.860 56 E CB -0.036 29.244 29.700 -0.700 0.000 0.776 56 E HN 0.004 nan 8.360 nan 0.000 0.467 57 S N -0.475 114.894 115.700 -0.552 0.000 2.365 57 S HA -0.226 4.244 4.470 0.000 0.000 0.225 57 S C 2.023 176.318 174.600 -0.508 0.000 1.039 57 S CA 1.707 59.478 58.200 -0.716 0.000 1.033 57 S CB -0.496 62.495 63.200 -0.348 0.000 0.887 57 S HN 0.479 nan 8.310 nan 0.000 0.447 58 A N 0.711 123.366 122.820 -0.275 0.000 1.883 58 A HA -0.030 4.290 4.320 0.000 0.000 0.217 58 A C 2.371 179.864 177.584 -0.151 0.000 1.186 58 A CA 1.917 53.852 52.037 -0.170 0.000 0.624 58 A CB -1.109 17.834 19.000 -0.096 0.000 0.822 58 A HN 0.475 nan 8.150 nan 0.000 0.444 59 V N -0.153 119.693 119.914 -0.114 0.000 2.343 59 V HA -0.245 3.875 4.120 0.000 0.000 0.247 59 V C 3.046 179.114 176.094 -0.043 0.000 1.051 59 V CA 1.948 64.240 62.300 -0.013 0.000 1.036 59 V CB -1.274 30.642 31.823 0.156 0.000 0.654 59 V HN 0.620 nan 8.190 nan 0.000 0.451 60 A N -0.300 122.422 122.820 -0.164 0.000 1.933 60 A HA -0.214 4.107 4.320 0.000 0.000 0.218 60 A C 2.391 179.806 177.584 -0.282 0.000 1.175 60 A CA 2.450 54.325 52.037 -0.270 0.000 0.628 60 A CB -0.879 17.584 19.000 -0.896 0.000 0.814 60 A HN 0.515 nan 8.150 nan 0.000 0.444 61 T N 0.215 114.590 114.554 -0.298 0.000 2.737 61 T HA -0.109 4.241 4.350 0.000 0.000 0.265 61 T C 1.468 176.116 174.700 -0.086 0.000 1.038 61 T CA 1.581 63.580 62.100 -0.169 0.000 1.144 61 T CB -0.403 68.377 68.868 -0.146 0.000 0.866 61 T HN 0.463 nan 8.240 nan 0.000 0.434 62 D N 0.817 121.172 120.400 -0.075 0.000 2.178 62 D HA 0.022 4.662 4.640 0.000 0.000 0.202 62 D C 2.319 178.605 176.300 -0.024 0.000 0.974 62 D CA 0.945 54.920 54.000 -0.041 0.000 0.841 62 D CB -0.759 40.019 40.800 -0.036 0.000 0.953 62 D HN 0.461 nan 8.370 nan 0.000 0.478 63 G N 0.731 109.516 108.800 -0.025 0.000 2.432 63 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 63 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 63 G C 1.457 176.417 174.900 0.100 0.000 1.135 63 G CA 0.486 45.594 45.100 0.014 0.000 0.767 63 G HN 0.197 nan 8.290 nan 0.000 0.550 64 M N 0.275 119.899 119.600 0.040 0.000 2.175 64 M HA 0.033 4.513 4.480 0.000 0.000 0.264 64 M C 2.189 178.545 176.300 0.094 0.000 1.063 64 M CA 1.330 56.661 55.300 0.053 0.000 1.119 64 M CB -0.199 32.377 32.600 -0.039 0.000 1.377 64 M HN 0.142 nan 8.290 nan 0.000 0.415 65 K N -0.046 120.376 120.400 0.036 0.000 2.296 65 K HA 0.055 4.375 4.320 0.000 0.000 0.200 65 K C 1.908 178.510 176.600 0.003 0.000 1.048 65 K CA 0.854 57.151 56.287 0.016 0.000 0.966 65 K CB -0.083 32.415 32.500 -0.003 0.000 0.754 65 K HN 0.374 nan 8.250 nan 0.000 0.466 66 A N 1.688 124.508 122.820 0.001 0.000 1.969 66 A HA 0.112 4.432 4.320 0.000 0.000 0.218 66 A C 1.096 178.613 177.584 -0.113 0.000 1.169 66 A CA 1.307 53.315 52.037 -0.049 0.000 0.635 66 A CB -0.563 18.402 19.000 -0.059 0.000 0.810 66 A HN 0.408 nan 8.150 nan 0.000 0.445 67 G N -2.443 106.276 108.800 -0.134 0.000 2.712 67 G HA2 -0.009 3.951 3.960 0.000 0.000 0.683 67 G HA3 -0.009 3.951 3.960 0.000 0.000 0.683 67 G C 0.240 174.580 174.900 -0.933 0.000 1.320 67 G CA -0.099 44.790 45.100 -0.353 0.000 0.847 67 G HN 1.074 nan 8.290 nan 0.000 0.553 68 L N 0.343 120.965 121.223 -1.002 0.000 2.156 68 L HA 0.124 4.464 4.340 0.000 0.000 0.208 68 L C 2.419 179.025 176.870 -0.440 0.000 1.095 68 L CA 2.437 56.706 54.840 -0.952 0.000 0.770 68 L CB -0.526 41.243 42.059 -0.483 0.000 0.914 68 L HN 0.617 nan 8.230 nan 0.000 0.439 69 N N 0.397 118.921 118.700 -0.293 0.000 2.519 69 N HA -0.111 4.629 4.740 0.000 0.000 0.186 69 N C 0.460 175.883 175.510 -0.145 0.000 1.062 69 N CA 0.778 53.730 53.050 -0.165 0.000 0.910 69 N CB -0.255 38.162 38.487 -0.117 0.000 0.958 69 N HN 0.512 nan 8.380 nan 0.000 0.445 70 N N 0.928 119.506 118.700 -0.203 0.000 2.282 70 N HA 0.019 4.759 4.740 0.000 0.000 0.240 70 N C -0.702 174.711 175.510 -0.161 0.000 1.182 70 N CA -0.072 52.892 53.050 -0.144 0.000 0.874 70 N CB 0.637 39.044 38.487 -0.132 0.000 1.126 70 N HN 0.019 nan 8.380 nan 0.000 0.516 71 D N 0.583 120.873 120.400 -0.182 0.000 2.811 71 D HA -0.238 4.402 4.640 0.000 0.000 0.231 71 D C -0.668 175.595 176.300 -0.060 0.000 1.157 71 D CA 0.618 54.560 54.000 -0.095 0.000 0.716 71 D CB -1.381 39.431 40.800 0.019 0.000 1.077 71 D HN 0.331 nan 8.370 nan 0.000 0.428 72 Y N -3.296 116.936 120.300 -0.113 0.000 3.168 72 Y HA -0.260 4.291 4.550 0.000 0.000 0.207 72 Y C -0.022 175.780 175.900 -0.163 0.000 1.280 72 Y CA 0.514 58.531 58.100 -0.139 0.000 1.235 72 Y CB -1.499 36.874 38.460 -0.145 0.000 1.370 72 Y HN 0.097 nan 8.280 nan 0.000 0.537 73 V N 0.290 120.139 119.914 -0.108 0.000 2.655 73 V HA 0.190 4.310 4.120 0.000 0.000 0.301 73 V C 0.114 176.123 176.094 -0.140 0.000 1.082 73 V CA -1.977 60.207 62.300 -0.194 0.000 0.899 73 V CB 2.070 33.572 31.823 -0.535 0.000 1.014 73 V HN 0.187 nan 8.190 nan 0.000 0.429 74 K N 3.592 123.944 120.400 -0.080 0.000 2.453 74 K HA 0.369 4.689 4.320 0.000 0.000 0.280 74 K C 0.541 177.116 176.600 -0.040 0.000 1.045 74 K CA 0.213 56.471 56.287 -0.050 0.000 1.059 74 K CB 0.568 33.051 32.500 -0.030 0.000 0.901 74 K HN 0.959 nan 8.250 nan 0.000 0.475 75 A N 3.698 126.501 122.820 -0.029 0.000 2.540 75 A HA 0.302 4.622 4.320 0.000 0.000 0.239 75 A C 1.269 178.859 177.584 0.010 0.000 1.061 75 A CA 0.613 52.648 52.037 -0.003 0.000 0.758 75 A CB -0.397 18.600 19.000 -0.005 0.000 0.991 75 A HN 1.182 nan 8.150 nan 0.000 0.502 76 G N 1.640 110.457 108.800 0.029 0.000 2.166 76 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 76 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 76 G C 0.192 175.108 174.900 0.027 0.000 0.986 76 G CA 0.487 45.604 45.100 0.028 0.000 0.683 76 G HN 1.114 nan 8.290 nan 0.000 0.527 77 D N 0.558 120.974 120.400 0.026 0.000 2.520 77 D HA 0.083 4.723 4.640 0.000 0.000 0.243 77 D C 1.402 177.724 176.300 0.036 0.000 1.160 77 D CA 0.346 54.360 54.000 0.024 0.000 0.877 77 D CB 0.324 41.133 40.800 0.015 0.000 1.150 77 D HN 0.583 nan 8.370 nan 0.000 0.494 78 E N 2.821 123.041 120.200 0.033 0.000 2.358 78 E HA -0.068 4.282 4.350 0.000 0.000 0.195 78 E C 1.457 178.088 176.600 0.051 0.000 1.010 78 E CA 0.263 56.687 56.400 0.039 0.000 0.856 78 E CB 0.370 30.090 29.700 0.034 0.000 0.795 78 E HN 0.430 nan 8.360 nan 0.000 0.504 79 R N 0.398 120.930 120.500 0.053 0.000 2.275 79 R HA 0.058 4.399 4.340 0.000 0.000 0.199 79 R C 0.235 176.590 176.300 0.091 0.000 0.989 79 R CA 0.147 56.290 56.100 0.072 0.000 1.016 79 R CB 0.444 30.781 30.300 0.060 0.000 0.918 79 R HN -0.090 nan 8.270 nan 0.000 0.473 80 V N 1.631 121.588 119.914 0.070 0.000 2.383 80 V HA 0.063 4.183 4.120 0.000 0.000 0.275 80 V C 0.997 177.101 176.094 0.016 0.000 1.036 80 V CA -0.201 62.135 62.300 0.060 0.000 0.889 80 V CB 1.422 33.288 31.823 0.073 0.000 0.985 80 V HN 0.033 nan 8.190 nan 0.000 0.459 81 I N 3.785 124.326 120.570 -0.049 0.000 2.333 81 I HA 0.232 4.402 4.170 0.000 0.000 0.246 81 I C 1.087 177.062 176.117 -0.237 0.000 1.106 81 I CA 1.354 62.566 61.300 -0.146 0.000 1.411 81 I CB -0.164 37.662 38.000 -0.290 0.000 1.082 81 I HN 0.770 nan 8.210 nan 0.000 0.420 82 A N -1.091 121.550 122.820 -0.298 0.000 2.599 82 A HA 0.693 5.013 4.320 0.000 0.000 0.294 82 A C -1.441 176.030 177.584 -0.188 0.000 1.055 82 A CA -0.537 51.303 52.037 -0.329 0.000 0.683 82 A CB 0.665 19.261 19.000 -0.674 0.000 1.278 82 A HN 0.445 nan 8.150 nan 0.000 0.412 83 H N -1.391 117.581 119.070 -0.164 0.000 3.079 83 H HA 0.770 5.326 4.556 0.000 0.000 0.356 83 H C -0.338 174.950 175.328 -0.067 0.000 1.221 83 H CA -0.039 55.934 56.048 -0.124 0.000 1.185 83 H CB 0.826 30.525 29.762 -0.105 0.000 1.882 83 H HN 1.020 nan 8.280 nan 0.000 0.543 84 T N 0.266 114.887 114.554 0.112 0.000 2.897 84 T HA 0.592 4.942 4.350 0.000 0.000 0.278 84 T C 0.053 174.883 174.700 0.216 0.000 0.981 84 T CA -0.780 61.373 62.100 0.088 0.000 0.973 84 T CB 1.144 70.051 68.868 0.065 0.000 1.092 84 T HN 0.615 nan 8.240 nan 0.000 0.543 85 S N 0.158 115.943 115.700 0.141 0.000 2.617 85 S HA 0.445 4.915 4.470 0.000 0.000 0.269 85 S C -0.008 174.691 174.600 0.164 0.000 1.292 85 S CA -0.849 57.440 58.200 0.148 0.000 1.010 85 S CB 0.897 64.154 63.200 0.094 0.000 0.944 85 S HN 0.635 nan 8.310 nan 0.000 0.536 86 V N 3.955 123.973 119.914 0.173 0.000 2.470 86 V HA 0.216 4.336 4.120 0.000 0.000 0.276 86 V C 0.312 176.517 176.094 0.185 0.000 1.040 86 V CA -0.069 62.370 62.300 0.231 0.000 1.008 86 V CB -0.576 31.429 31.823 0.303 0.000 0.990 86 V HN 0.673 nan 8.190 nan 0.000 0.477 87 I N 2.322 123.013 120.570 0.201 0.000 2.648 87 I HA 0.973 5.143 4.170 0.000 0.000 0.304 87 I C 0.481 176.685 176.117 0.145 0.000 1.009 87 I CA -0.558 60.838 61.300 0.160 0.000 1.114 87 I CB 2.006 40.110 38.000 0.174 0.000 1.293 87 I HN 0.564 nan 8.210 nan 0.000 0.449 88 G N 2.168 110.978 108.800 0.016 0.000 2.521 88 G HA2 0.544 4.504 3.960 0.000 0.000 0.323 88 G HA3 0.544 4.504 3.960 0.000 0.000 0.323 88 G C -0.017 174.590 174.900 -0.490 0.000 1.211 88 G CA -0.819 44.166 45.100 -0.192 0.000 0.979 88 G HN 1.038 nan 8.290 nan 0.000 0.490 89 G N -1.555 106.683 108.800 -0.938 0.000 2.178 89 G HA2 0.471 4.431 3.960 0.000 0.000 0.244 89 G HA3 0.471 4.431 3.960 0.000 0.000 0.244 89 G C 1.289 176.041 174.900 -0.246 0.000 1.213 89 G CA 0.893 45.499 45.100 -0.823 0.000 0.912 89 G HN 2.020 nan 8.290 nan 0.000 0.474 90 G N 1.721 110.485 108.800 -0.060 0.000 2.176 90 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 90 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 90 G C 0.294 175.209 174.900 0.026 0.000 0.979 90 G CA 0.620 45.723 45.100 0.006 0.000 0.641 90 G HN 0.793 nan 8.290 nan 0.000 0.530 91 E N 0.314 120.535 120.200 0.034 0.000 2.254 91 E HA 0.670 5.020 4.350 0.000 0.000 0.261 91 E C 0.255 176.915 176.600 0.099 0.000 1.051 91 E CA 0.035 56.468 56.400 0.054 0.000 0.902 91 E CB 1.427 31.152 29.700 0.040 0.000 1.168 91 E HN 0.455 nan 8.360 nan 0.000 0.423 92 T N -1.530 113.070 114.554 0.077 0.000 2.894 92 T HA 0.535 4.885 4.350 0.000 0.000 0.309 92 T C -1.101 173.635 174.700 0.058 0.000 1.208 92 T CA -0.979 61.166 62.100 0.076 0.000 1.016 92 T CB 2.111 71.011 68.868 0.052 0.000 1.192 92 T HN 0.403 nan 8.240 nan 0.000 0.491 93 D N -0.540 119.892 120.400 0.053 0.000 2.592 93 D HA 0.785 5.425 4.640 0.000 0.000 0.263 93 D C -1.181 175.122 176.300 0.005 0.000 1.132 93 D CA -0.322 53.700 54.000 0.036 0.000 0.996 93 D CB 2.425 43.260 40.800 0.058 0.000 1.442 93 D HN 0.710 nan 8.370 nan 0.000 0.486 94 S N -0.488 115.205 115.700 -0.011 0.000 2.541 94 S HA 0.731 5.201 4.470 0.000 0.000 0.271 94 S C -1.610 172.962 174.600 -0.047 0.000 1.133 94 S CA -0.669 57.508 58.200 -0.039 0.000 0.876 94 S CB 1.860 65.037 63.200 -0.039 0.000 1.105 94 S HN 0.330 nan 8.310 nan 0.000 0.470 95 V N 1.812 121.689 119.914 -0.062 0.000 2.777 95 V HA 0.619 4.739 4.120 0.000 0.000 0.306 95 V C -0.945 175.151 176.094 0.004 0.000 1.112 95 V CA -0.485 61.789 62.300 -0.043 0.000 0.917 95 V CB 2.439 34.222 31.823 -0.068 0.000 1.018 95 V HN 0.955 nan 8.190 nan 0.000 0.426 96 T N 5.773 120.350 114.554 0.038 0.000 2.841 96 T HA 0.775 5.125 4.350 0.000 0.000 0.285 96 T C -0.926 173.862 174.700 0.147 0.000 0.991 96 T CA -0.290 61.837 62.100 0.044 0.000 0.966 96 T CB 0.955 69.806 68.868 -0.027 0.000 0.962 96 T HN 0.585 nan 8.240 nan 0.000 0.438 97 F N 0.510 120.430 119.950 -0.050 0.000 2.578 97 F HA 0.599 5.126 4.527 0.000 0.000 0.311 97 F C -0.290 175.512 175.800 0.003 0.000 1.094 97 F CA -1.759 56.221 58.000 -0.032 0.000 0.923 97 F CB 0.943 39.915 39.000 -0.047 0.000 1.230 97 F HN 0.454 nan 8.300 nan 0.000 0.450 98 D N 1.752 122.143 120.400 -0.014 0.000 2.424 98 D HA 0.060 4.700 4.640 0.000 0.000 0.244 98 D C 0.741 176.991 176.300 -0.082 0.000 1.134 98 D CA -0.329 53.622 54.000 -0.083 0.000 0.881 98 D CB 2.081 42.877 40.800 -0.007 0.000 1.191 98 D HN 0.486 nan 8.370 nan 0.000 0.445 99 V N 1.718 121.537 119.914 -0.158 0.000 3.573 99 V HA -0.123 3.997 4.120 0.000 0.000 0.270 99 V C 1.821 177.910 176.094 -0.008 0.000 1.221 99 V CA 0.933 63.176 62.300 -0.096 0.000 1.163 99 V CB -1.010 30.720 31.823 -0.155 0.000 0.847 99 V HN 0.698 nan 8.190 nan 0.000 0.468 100 S N 1.387 117.088 115.700 0.002 0.000 2.967 100 S HA 0.105 4.575 4.470 0.000 0.000 0.254 100 S C 0.571 175.199 174.600 0.048 0.000 1.089 100 S CA -0.342 57.870 58.200 0.020 0.000 1.183 100 S CB -0.832 62.374 63.200 0.011 0.000 0.848 100 S HN 0.883 nan 8.310 nan 0.000 0.477 101 K N 0.649 121.090 120.400 0.068 0.000 3.218 101 K HA 0.369 4.689 4.320 0.000 0.000 0.187 101 K C -1.245 175.419 176.600 0.106 0.000 1.186 101 K CA -0.483 55.855 56.287 0.086 0.000 0.827 101 K CB -0.032 32.517 32.500 0.081 0.000 1.083 101 K HN 0.291 nan 8.250 nan 0.000 0.583 102 L N 2.183 123.504 121.223 0.162 0.000 2.366 102 L HA 0.388 4.728 4.340 0.000 0.000 0.266 102 L C -0.262 176.819 176.870 0.352 0.000 1.010 102 L CA -0.955 54.087 54.840 0.338 0.000 0.879 102 L CB 1.579 43.797 42.059 0.265 0.000 1.228 102 L HN 0.387 nan 8.230 nan 0.000 0.439 103 K N 2.943 123.582 120.400 0.399 0.000 2.366 103 K HA -0.055 4.265 4.320 0.000 0.000 0.272 103 K C -0.206 176.439 176.600 0.075 0.000 1.151 103 K CA -0.025 56.356 56.287 0.156 0.000 1.173 103 K CB 0.261 32.798 32.500 0.062 0.000 0.853 103 K HN 0.410 nan 8.250 nan 0.000 0.473 104 E N 2.761 123.003 120.200 0.070 0.000 2.493 104 E HA 0.060 4.410 4.350 0.000 0.000 0.255 104 E C 1.161 177.768 176.600 0.011 0.000 0.999 104 E CA 1.012 57.439 56.400 0.045 0.000 0.934 104 E CB 0.530 30.254 29.700 0.040 0.000 0.940 104 E HN 0.808 nan 8.360 nan 0.000 0.473 105 G N 2.390 111.190 108.800 0.000 0.000 2.234 105 G HA2 -0.294 3.666 3.960 0.000 0.000 0.235 105 G HA3 -0.294 3.666 3.960 0.000 0.000 0.235 105 G C 0.244 175.115 174.900 -0.049 0.000 0.997 105 G CA -0.009 45.081 45.100 -0.017 0.000 0.623 105 G HN 0.508 nan 8.290 nan 0.000 0.514 106 E N 0.827 120.968 120.200 -0.098 0.000 2.227 106 E HA 0.445 4.795 4.350 0.000 0.000 0.268 106 E C -0.918 175.524 176.600 -0.264 0.000 0.990 106 E CA -0.725 55.566 56.400 -0.181 0.000 0.856 106 E CB 0.854 30.409 29.700 -0.243 0.000 1.159 106 E HN 0.294 nan 8.360 nan 0.000 0.401 107 D N 1.230 121.487 120.400 -0.239 0.000 2.193 107 D HA 0.253 4.893 4.640 0.000 0.000 0.249 107 D C -0.833 175.310 176.300 -0.262 0.000 1.034 107 D CA 0.022 53.922 54.000 -0.167 0.000 0.902 107 D CB 0.785 41.557 40.800 -0.046 0.000 1.182 107 D HN 0.266 nan 8.370 nan 0.000 0.436 108 Y N -0.016 120.345 120.300 0.103 0.000 2.509 108 Y HA 0.565 5.115 4.550 0.000 0.000 0.341 108 Y C 0.141 176.145 175.900 0.173 0.000 1.038 108 Y CA -0.947 57.233 58.100 0.133 0.000 1.089 108 Y CB 2.115 40.661 38.460 0.144 0.000 1.241 108 Y HN 0.431 nan 8.280 nan 0.000 0.468 109 A N 2.501 125.563 122.820 0.403 0.000 2.520 109 A HA 0.738 5.058 4.320 0.000 0.000 0.298 109 A C -1.726 176.154 177.584 0.492 0.000 1.051 109 A CA -0.685 51.567 52.037 0.359 0.000 0.690 109 A CB 0.583 19.703 19.000 0.199 0.000 1.281 109 A HN 0.616 nan 8.150 nan 0.000 0.402 110 F N 0.929 121.070 119.950 0.318 0.000 2.443 110 F HA 0.925 5.452 4.527 0.000 0.000 0.335 110 F C -0.712 175.356 175.800 0.447 0.000 1.104 110 F CA -1.676 56.471 58.000 0.245 0.000 1.013 110 F CB 0.722 39.749 39.000 0.046 0.000 1.136 110 F HN 0.613 nan 8.300 nan 0.000 0.470 111 F N 1.037 121.099 119.950 0.187 0.000 2.789 111 F HA 0.633 5.160 4.527 0.000 0.000 0.319 111 F C -1.580 174.452 175.800 0.386 0.000 1.168 111 F CA -2.296 55.844 58.000 0.234 0.000 0.934 111 F CB 0.577 39.680 39.000 0.172 0.000 1.375 111 F HN 0.788 nan 8.300 nan 0.000 0.480 112 C N 1.938 121.528 119.300 0.484 0.000 2.281 112 C HA 0.600 5.060 4.460 0.000 0.000 0.325 112 C C 1.346 176.579 174.990 0.405 0.000 1.282 112 C CA 0.341 59.578 59.018 0.365 0.000 1.640 112 C CB -0.022 27.913 27.740 0.325 0.000 2.288 112 C HN 0.944 nan 8.230 nan 0.000 0.507 113 S N 4.154 119.992 115.700 0.229 0.000 2.603 113 S HA 0.069 4.539 4.470 0.000 0.000 0.220 113 S C 0.273 174.902 174.600 0.048 0.000 0.967 113 S CA -0.180 58.132 58.200 0.188 0.000 0.920 113 S CB -0.355 62.891 63.200 0.076 0.000 0.773 113 S HN 0.772 nan 8.310 nan 0.000 0.529 114 F N 4.317 124.204 119.950 -0.105 0.000 2.571 114 F HA 0.295 4.822 4.527 0.000 0.000 0.384 114 F C -2.385 173.094 175.800 -0.536 0.000 1.058 114 F CA -2.249 55.446 58.000 -0.509 0.000 1.200 114 F CB -0.121 38.577 39.000 -0.503 0.000 1.077 114 F HN 0.023 nan 8.300 nan 0.000 0.558 115 P HA -0.071 nan 4.420 nan 0.000 0.252 115 P C 0.529 177.859 177.300 0.049 0.000 1.126 115 P CA 2.056 64.942 63.100 -0.357 0.000 0.777 115 P CB -0.262 31.105 31.700 -0.555 0.000 0.711 116 G N 2.328 111.265 108.800 0.230 0.000 2.184 116 G HA2 -0.341 3.619 3.960 0.000 0.000 0.264 116 G HA3 -0.341 3.619 3.960 0.000 0.000 0.264 116 G C 0.981 176.026 174.900 0.241 0.000 0.975 116 G CA 0.374 45.601 45.100 0.211 0.000 0.642 116 G HN 0.680 nan 8.290 nan 0.000 0.536 117 H N -0.976 118.196 119.070 0.171 0.000 2.497 117 H HA 0.008 4.564 4.556 0.000 0.000 0.282 117 H C 2.431 177.805 175.328 0.077 0.000 1.003 117 H CA 0.513 56.621 56.048 0.100 0.000 1.307 117 H CB -0.048 29.820 29.762 0.178 0.000 1.437 117 H HN 0.771 nan 8.280 nan 0.000 0.544 118 W N 2.774 124.193 121.300 0.198 0.000 2.480 118 W HA -0.154 4.506 4.660 0.000 0.000 0.257 118 W C 1.741 178.283 176.519 0.039 0.000 1.235 118 W CA 0.915 58.356 57.345 0.159 0.000 1.218 118 W CB -1.099 28.462 29.460 0.169 0.000 1.131 118 W HN 0.120 nan 8.180 nan 0.000 0.606 119 S N 1.563 116.956 115.700 -0.511 0.000 2.351 119 S HA -0.243 4.227 4.470 0.000 0.000 0.220 119 S C 1.940 176.383 174.600 -0.260 0.000 1.035 119 S CA 1.786 59.658 58.200 -0.547 0.000 1.031 119 S CB -0.919 61.999 63.200 -0.471 0.000 0.928 119 S HN 0.353 nan 8.310 nan 0.000 0.433 120 I N 0.350 120.807 120.570 -0.188 0.000 3.172 120 I HA 0.210 4.380 4.170 0.000 0.000 0.278 120 I C 0.727 176.778 176.117 -0.111 0.000 1.174 120 I CA 0.328 61.543 61.300 -0.142 0.000 1.445 120 I CB -0.011 37.893 38.000 -0.159 0.000 1.175 120 I HN 0.235 nan 8.210 nan 0.000 0.447 121 M N 3.273 122.786 119.600 -0.146 0.000 3.254 121 M HA 0.093 4.574 4.480 0.000 0.000 0.257 121 M C -0.204 176.161 176.300 0.109 0.000 1.490 121 M CA 0.729 55.906 55.300 -0.206 0.000 1.620 121 M CB -0.417 31.832 32.600 -0.585 0.000 1.157 121 M HN -0.015 nan 8.290 nan 0.000 0.541 122 K N 1.299 121.737 120.400 0.064 0.000 2.546 122 K HA 0.779 5.099 4.320 0.000 0.000 0.264 122 K C -1.335 175.069 176.600 -0.327 0.000 0.937 122 K CA -0.248 56.006 56.287 -0.054 0.000 0.833 122 K CB 2.514 35.040 32.500 0.043 0.000 1.378 122 K HN 0.540 nan 8.250 nan 0.000 0.432 123 G N 0.276 108.594 108.800 -0.802 0.000 2.827 123 G HA2 0.492 4.452 3.960 0.000 0.000 0.296 123 G HA3 0.492 4.452 3.960 0.000 0.000 0.296 123 G C -1.506 173.338 174.900 -0.094 0.000 1.362 123 G CA -0.381 44.385 45.100 -0.556 0.000 0.809 123 G HN 0.343 nan 8.290 nan 0.000 0.522 124 T N 1.022 115.745 114.554 0.281 0.000 2.809 124 T HA 0.475 4.825 4.350 0.000 0.000 0.296 124 T C -0.452 174.491 174.700 0.404 0.000 1.015 124 T CA -0.083 62.201 62.100 0.307 0.000 0.954 124 T CB 0.956 69.936 68.868 0.187 0.000 0.950 124 T HN 0.476 nan 8.240 nan 0.000 0.450 125 I N 4.134 124.962 120.570 0.430 0.000 2.359 125 I HA 0.543 4.713 4.170 0.000 0.000 0.294 125 I C -0.316 175.966 176.117 0.275 0.000 0.987 125 I CA -0.473 61.022 61.300 0.324 0.000 1.225 125 I CB 0.837 39.027 38.000 0.316 0.000 1.366 125 I HN 0.735 nan 8.210 nan 0.000 0.466 126 E N 6.407 126.724 120.200 0.195 0.000 2.429 126 E HA 0.511 4.861 4.350 0.000 0.000 0.276 126 E C -1.704 174.952 176.600 0.093 0.000 0.953 126 E CA -1.004 55.495 56.400 0.166 0.000 0.787 126 E CB 2.243 32.020 29.700 0.127 0.000 1.307 126 E HN 0.443 nan 8.360 nan 0.000 0.458 127 L N 1.003 122.278 121.223 0.087 0.000 2.322 127 L HA 0.764 5.104 4.340 0.000 0.000 0.279 127 L C 0.510 177.383 176.870 0.005 0.000 1.036 127 L CA 1.232 56.085 54.840 0.023 0.000 0.807 127 L CB 1.081 43.169 42.059 0.047 0.000 1.226 127 L HN 0.953 nan 8.230 nan 0.000 0.433 128 G N 2.548 111.327 108.800 -0.034 0.000 2.527 128 G HA2 -0.046 3.914 3.960 0.000 0.000 0.227 128 G HA3 -0.046 3.914 3.960 0.000 0.000 0.227 128 G C -0.555 174.329 174.900 -0.026 0.000 1.291 128 G CA -0.092 44.992 45.100 -0.027 0.000 0.904 128 G HN 1.104 nan 8.290 nan 0.000 0.577 129 S N 0.000 115.692 115.700 -0.013 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 129 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517