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 3oi1_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AK 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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 1.408 120.110 118.700 0.003 0.000 2.417 2 N HA -0.061 4.679 4.740 -0.000 0.000 0.187 2 N C -0.284 175.229 175.510 0.004 0.000 1.027 2 N CA 0.911 53.963 53.050 0.003 0.000 0.891 2 N CB -0.006 38.482 38.487 0.003 0.000 0.956 2 N HN 0.376 nan 8.380 nan 0.000 0.442 3 R N 0.158 120.661 120.500 0.005 0.000 2.494 3 R HA 0.224 4.564 4.340 -0.000 0.000 0.284 3 R C 1.049 177.353 176.300 0.007 0.000 1.525 3 R CA -0.335 55.769 56.100 0.006 0.000 1.460 3 R CB 0.217 30.521 30.300 0.006 0.000 1.134 3 R HN -0.018 nan 8.270 nan 0.000 0.592 4 G N 1.403 110.207 108.800 0.008 0.000 2.545 4 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.222 4 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.222 4 G C 1.235 176.142 174.900 0.011 0.000 1.126 4 G CA 1.316 46.421 45.100 0.009 0.000 0.754 4 G HN 0.539 nan 8.290 nan 0.000 0.583 5 A N 0.333 123.160 122.820 0.012 0.000 1.874 5 A HA 0.218 4.538 4.320 -0.000 0.000 0.214 5 A C 2.370 179.963 177.584 0.015 0.000 1.189 5 A CA 1.367 53.413 52.037 0.015 0.000 0.615 5 A CB -0.442 18.567 19.000 0.016 0.000 0.830 5 A HN 0.511 nan 8.150 nan 0.000 0.443 6 L N -0.091 121.139 121.223 0.011 0.000 2.043 6 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 6 L C 2.214 179.088 176.870 0.007 0.000 1.075 6 L CA 1.670 56.515 54.840 0.008 0.000 0.752 6 L CB -0.237 41.825 42.059 0.005 0.000 0.891 6 L HN 0.373 nan 8.230 nan 0.000 0.432 7 I N -0.080 120.495 120.570 0.008 0.000 2.099 7 I HA -0.348 3.822 4.170 -0.000 0.000 0.239 7 I C 2.594 178.717 176.117 0.011 0.000 1.066 7 I CA 1.777 63.081 61.300 0.008 0.000 1.324 7 I CB -0.849 37.156 38.000 0.009 0.000 1.037 7 I HN 0.371 nan 8.210 nan 0.000 0.401 8 K N 0.731 121.141 120.400 0.016 0.000 2.000 8 K HA -0.228 4.092 4.320 -0.000 0.000 0.218 8 K C 2.146 178.758 176.600 0.020 0.000 1.053 8 K CA 1.639 57.941 56.287 0.024 0.000 0.946 8 K CB -0.435 32.084 32.500 0.032 0.000 0.723 8 K HN 0.205 nan 8.250 nan 0.000 0.446 9 L N 0.512 121.746 121.223 0.019 0.000 2.054 9 L HA -0.343 3.997 4.340 -0.000 0.000 0.220 9 L C 2.393 179.254 176.870 -0.015 0.000 1.081 9 L CA 1.408 56.253 54.840 0.008 0.000 0.780 9 L CB -0.792 41.274 42.059 0.011 0.000 0.893 9 L HN 0.107 nan 8.230 nan 0.000 0.438 10 V N -0.391 119.517 119.914 -0.009 0.000 2.231 10 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 10 V C 2.461 178.543 176.094 -0.020 0.000 1.054 10 V CA 2.181 64.470 62.300 -0.018 0.000 1.015 10 V CB -0.519 31.298 31.823 -0.010 0.000 0.638 10 V HN 0.427 nan 8.190 nan 0.000 0.444 11 E N 0.686 120.888 120.200 0.004 0.000 2.136 11 E HA -0.165 4.185 4.350 -0.000 0.000 0.202 11 E C 1.304 177.937 176.600 0.056 0.000 1.019 11 E CA 1.285 57.710 56.400 0.041 0.000 0.819 11 E CB -0.458 29.271 29.700 0.049 0.000 0.739 11 E HN 0.563 nan 8.360 nan 0.000 0.458 12 S N 1.373 117.040 115.700 -0.055 0.000 2.437 12 S HA 0.194 4.664 4.470 -0.000 0.000 0.304 12 S C 0.399 174.880 174.600 -0.197 0.000 1.167 12 S CA -0.078 57.969 58.200 -0.255 0.000 1.106 12 S CB 0.250 63.166 63.200 -0.474 0.000 1.099 12 S HN 0.113 nan 8.310 nan 0.000 0.524 13 R N 2.013 122.429 120.500 -0.139 0.000 2.522 13 R HA 0.088 4.428 4.340 -0.000 0.000 0.418 13 R C -1.017 175.106 176.300 -0.296 0.000 0.973 13 R CA -0.138 55.843 56.100 -0.197 0.000 1.096 13 R CB -0.207 29.980 30.300 -0.189 0.000 1.449 13 R HN 0.575 nan 8.270 nan 0.000 0.622 14 Y N -0.110 120.026 120.300 -0.273 0.000 2.607 14 Y HA 0.185 4.735 4.550 -0.000 0.000 0.266 14 Y C 0.941 176.798 175.900 -0.072 0.000 1.178 14 Y CA -0.620 57.391 58.100 -0.149 0.000 1.226 14 Y CB 0.920 39.296 38.460 -0.141 0.000 1.144 14 Y HN -0.138 nan 8.280 nan 0.000 0.528 15 V N 1.105 121.026 119.914 0.012 0.000 2.509 15 V HA 0.590 4.710 4.120 -0.000 0.000 0.284 15 V C -0.415 175.831 176.094 0.254 0.000 1.047 15 V CA -0.652 61.749 62.300 0.169 0.000 0.952 15 V CB 1.308 33.144 31.823 0.023 0.000 0.988 15 V HN 0.059 nan 8.190 nan 0.000 0.469 16 R N 4.022 124.765 120.500 0.405 0.000 2.360 16 R HA 0.423 4.763 4.340 -0.000 0.000 0.318 16 R C -0.301 176.050 176.300 0.085 0.000 0.950 16 R CA -0.191 56.006 56.100 0.162 0.000 0.837 16 R CB 1.235 31.591 30.300 0.094 0.000 1.165 16 R HN 0.962 nan 8.270 nan 0.000 0.458 17 T N 1.793 116.388 114.554 0.068 0.000 2.743 17 T HA 0.354 4.704 4.350 -0.000 0.000 0.292 17 T C 0.310 175.023 174.700 0.021 0.000 0.972 17 T CA -0.136 61.989 62.100 0.043 0.000 0.967 17 T CB 0.226 69.120 68.868 0.042 0.000 0.926 17 T HN 0.740 nan 8.240 nan 0.000 0.459 18 D N 3.574 123.979 120.400 0.008 0.000 3.060 18 D HA -0.060 4.580 4.640 -0.000 0.000 0.590 18 D C -0.378 175.919 176.300 -0.005 0.000 0.629 18 D CA -0.259 53.743 54.000 0.003 0.000 1.082 18 D CB -0.777 40.025 40.800 0.004 0.000 1.508 18 D HN 0.520 nan 8.370 nan 0.000 0.290 19 L N 2.226 123.442 121.223 -0.011 0.000 2.312 19 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 19 L C -2.128 174.755 176.870 0.021 0.000 1.070 19 L CA -1.733 53.099 54.840 -0.013 0.000 0.805 19 L CB 0.483 42.523 42.059 -0.032 0.000 1.174 19 L HN -0.265 nan 8.230 nan 0.000 0.434 20 P HA 0.043 nan 4.420 nan 0.000 0.268 20 P C -0.609 176.782 177.300 0.153 0.000 1.208 20 P CA -0.251 62.884 63.100 0.059 0.000 0.777 20 P CB 0.505 32.224 31.700 0.032 0.000 0.875 21 E N 1.241 121.496 120.200 0.092 0.000 2.313 21 E HA 0.417 4.767 4.350 -0.000 0.000 0.276 21 E C -0.792 175.880 176.600 0.119 0.000 1.031 21 E CA -0.297 56.126 56.400 0.039 0.000 0.857 21 E CB 0.219 29.900 29.700 -0.032 0.000 1.040 21 E HN 0.377 nan 8.360 nan 0.000 0.408 22 F N 1.641 121.535 119.950 -0.093 0.000 2.668 22 F HA 0.603 5.130 4.527 -0.000 0.000 0.309 22 F C -1.060 174.695 175.800 -0.075 0.000 1.117 22 F CA -1.188 56.760 58.000 -0.087 0.000 0.951 22 F CB 1.019 39.946 39.000 -0.122 0.000 1.323 22 F HN 0.323 nan 8.300 nan 0.000 0.451 23 R N 0.173 120.677 120.500 0.008 0.000 2.831 23 R HA 0.532 4.872 4.340 -0.000 0.000 0.266 23 R C -2.934 173.426 176.300 0.101 0.000 1.051 23 R CA -1.964 54.103 56.100 -0.056 0.000 0.943 23 R CB 0.595 30.846 30.300 -0.082 0.000 1.228 23 R HN 0.335 nan 8.270 nan 0.000 0.467 24 P HA -0.209 nan 4.420 nan 0.000 0.094 24 P C 0.247 177.588 177.300 0.068 0.000 1.071 24 P CA 1.834 64.976 63.100 0.071 0.000 0.972 24 P CB -0.641 31.074 31.700 0.025 0.000 1.786 25 G N -1.112 107.747 108.800 0.098 0.000 2.765 25 G HA2 0.069 4.029 3.960 -0.000 0.000 0.218 25 G HA3 0.069 4.029 3.960 -0.000 0.000 0.218 25 G C 0.104 175.037 174.900 0.055 0.000 1.271 25 G CA 0.383 45.524 45.100 0.069 0.000 0.865 25 G HN 0.293 nan 8.290 nan 0.000 0.604 26 D N -0.623 119.814 120.400 0.061 0.000 3.460 26 D HA 0.021 4.661 4.640 -0.000 0.000 0.180 26 D C -0.134 176.157 176.300 -0.016 0.000 1.278 26 D CA -0.098 53.915 54.000 0.023 0.000 1.561 26 D CB -0.486 40.319 40.800 0.008 0.000 1.042 26 D HN 0.243 nan 8.370 nan 0.000 0.799 27 T N -0.801 113.719 114.554 -0.057 0.000 2.771 27 T HA 0.739 5.089 4.350 -0.000 0.000 0.290 27 T C -0.354 174.291 174.700 -0.091 0.000 1.005 27 T CA -0.111 61.893 62.100 -0.160 0.000 0.944 27 T CB 1.132 69.718 68.868 -0.470 0.000 1.147 27 T HN 0.013 nan 8.240 nan 0.000 0.534 28 V N 2.373 122.221 119.914 -0.111 0.000 2.822 28 V HA 0.578 4.698 4.120 -0.000 0.000 0.275 28 V C -0.593 175.462 176.094 -0.065 0.000 1.267 28 V CA -0.786 61.486 62.300 -0.047 0.000 0.933 28 V CB 1.690 33.479 31.823 -0.057 0.000 1.082 28 V HN 0.938 nan 8.190 nan 0.000 0.465 29 R N 1.962 122.437 120.500 -0.041 0.000 2.907 29 R HA 0.699 5.039 4.340 -0.000 0.000 0.266 29 R C -1.197 175.046 176.300 -0.095 0.000 1.031 29 R CA -0.215 55.839 56.100 -0.077 0.000 0.904 29 R CB 1.527 31.758 30.300 -0.114 0.000 1.358 29 R HN 0.735 nan 8.270 nan 0.000 0.438 30 V N 0.854 120.715 119.914 -0.088 0.000 2.406 30 V HA 0.509 4.629 4.120 -0.000 0.000 0.272 30 V C 1.008 177.065 176.094 -0.061 0.000 1.043 30 V CA 0.100 62.364 62.300 -0.060 0.000 0.915 30 V CB 0.855 32.662 31.823 -0.028 0.000 0.988 30 V HN 0.856 nan 8.190 nan 0.000 0.466 31 S N 4.214 119.816 115.700 -0.163 0.000 2.116 31 S HA 0.178 4.648 4.470 -0.000 0.000 0.173 31 S C 0.906 175.440 174.600 -0.110 0.000 1.419 31 S CA 1.584 59.480 58.200 -0.506 0.000 2.163 31 S CB -0.406 62.337 63.200 -0.762 0.000 0.340 31 S HN 1.560 nan 8.310 nan 0.000 0.358 32 Y N -3.927 116.390 120.300 0.027 0.000 2.700 32 Y HA 0.351 4.901 4.550 -0.000 0.000 0.320 32 Y C -0.152 175.768 175.900 0.033 0.000 0.882 32 Y CA -0.302 57.816 58.100 0.029 0.000 0.929 32 Y CB -1.088 37.394 38.460 0.035 0.000 1.368 32 Y HN 0.586 nan 8.280 nan 0.000 0.541 33 K N 2.121 122.524 120.400 0.005 0.000 6.362 33 K HA -0.013 4.307 4.320 -0.000 0.000 0.680 33 K C -1.206 175.433 176.600 0.064 0.000 2.319 33 K CA 0.943 57.222 56.287 -0.012 0.000 1.675 33 K CB -0.528 31.916 32.500 -0.094 0.000 1.858 33 K HN 0.459 nan 8.250 nan 0.000 0.286 34 V N 5.339 125.296 119.914 0.072 0.000 2.680 34 V HA 0.795 4.915 4.120 -0.000 0.000 0.309 34 V C 0.537 176.654 176.094 0.039 0.000 1.052 34 V CA 0.242 62.578 62.300 0.060 0.000 0.908 34 V CB 1.881 33.747 31.823 0.071 0.000 1.001 34 V HN 0.992 nan 8.190 nan 0.000 0.431 35 K N 1.651 122.070 120.400 0.031 0.000 1.837 35 K HA 0.323 4.643 4.320 -0.000 0.000 0.274 35 K C 0.351 176.963 176.600 0.020 0.000 0.572 35 K CA -0.319 55.982 56.287 0.023 0.000 0.405 35 K CB 0.424 32.935 32.500 0.019 0.000 1.832 35 K HN 0.237 nan 8.250 nan 0.000 0.614 36 E N 0.579 120.788 120.200 0.016 0.000 3.112 36 E HA -0.319 4.031 4.350 -0.000 0.000 0.272 36 E C 0.734 177.343 176.600 0.014 0.000 1.042 36 E CA 1.372 57.780 56.400 0.014 0.000 0.802 36 E CB -1.479 28.229 29.700 0.014 0.000 1.404 36 E HN 0.880 nan 8.360 nan 0.000 0.460 37 G N -0.063 108.746 108.800 0.015 0.000 2.189 37 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.267 37 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.267 37 G C 0.001 174.912 174.900 0.018 0.000 0.975 37 G CA 0.805 45.914 45.100 0.015 0.000 0.644 37 G HN 0.645 nan 8.290 nan 0.000 0.537 38 N N -1.622 117.090 118.700 0.020 0.000 2.453 38 N HA 0.597 5.337 4.740 -0.000 0.000 0.290 38 N C 0.366 175.894 175.510 0.030 0.000 1.250 38 N CA -1.201 51.862 53.050 0.023 0.000 0.815 38 N CB 0.975 39.475 38.487 0.021 0.000 1.381 38 N HN 0.093 nan 8.380 nan 0.000 0.510 39 R N -0.200 120.321 120.500 0.035 0.000 2.426 39 R HA 0.132 4.472 4.340 -0.000 0.000 0.263 39 R C 0.372 176.703 176.300 0.053 0.000 0.961 39 R CA -0.028 56.100 56.100 0.047 0.000 1.086 39 R CB 0.140 30.471 30.300 0.050 0.000 1.186 39 R HN 0.707 nan 8.270 nan 0.000 0.537 40 T N -2.194 112.384 114.554 0.040 0.000 2.923 40 T HA 0.353 4.703 4.350 -0.000 0.000 0.282 40 T C 0.100 174.817 174.700 0.029 0.000 1.137 40 T CA -0.789 61.334 62.100 0.038 0.000 0.958 40 T CB 0.775 69.661 68.868 0.030 0.000 1.961 40 T HN 0.021 nan 8.240 nan 0.000 0.586 41 R N 0.553 121.065 120.500 0.020 0.000 1.272 41 R HA -0.135 4.205 4.340 -0.000 0.000 0.419 41 R C -1.028 175.273 176.300 0.002 0.000 1.318 41 R CA 0.363 56.467 56.100 0.008 0.000 1.012 41 R CB -1.527 28.775 30.300 0.003 0.000 3.123 41 R HN 0.949 nan 8.270 nan 0.000 0.502 42 I N 1.773 122.341 120.570 -0.003 0.000 2.347 42 I HA 0.331 4.501 4.170 -0.000 0.000 0.283 42 I C 0.699 176.795 176.117 -0.034 0.000 1.058 42 I CA -0.561 60.728 61.300 -0.019 0.000 1.202 42 I CB 1.347 39.347 38.000 0.000 0.000 1.386 42 I HN 0.461 nan 8.210 nan 0.000 0.475 43 Q N 4.795 124.559 119.800 -0.060 0.000 2.352 43 Q HA 0.205 4.545 4.340 -0.000 0.000 0.260 43 Q C -1.074 174.907 176.000 -0.031 0.000 0.976 43 Q CA -0.160 55.619 55.803 -0.040 0.000 0.881 43 Q CB 1.106 29.821 28.738 -0.039 0.000 1.235 43 Q HN 0.621 nan 8.270 nan 0.000 0.419 44 D N 2.897 123.299 120.400 0.005 0.000 2.185 44 D HA 0.331 4.971 4.640 -0.000 0.000 0.247 44 D C -1.499 174.859 176.300 0.097 0.000 1.027 44 D CA -0.166 53.848 54.000 0.023 0.000 0.861 44 D CB 1.003 41.798 40.800 -0.009 0.000 1.202 44 D HN 0.474 nan 8.370 nan 0.000 0.453 45 F N 1.429 121.355 119.950 -0.039 0.000 2.499 45 F HA 0.207 4.734 4.527 -0.000 0.000 0.333 45 F C -0.302 175.501 175.800 0.006 0.000 1.138 45 F CA -0.725 57.284 58.000 0.015 0.000 0.945 45 F CB 1.394 40.465 39.000 0.118 0.000 1.181 45 F HN 0.159 nan 8.300 nan 0.000 0.435 46 E N 5.037 125.031 120.200 -0.344 0.000 2.141 46 E HA 0.663 5.013 4.350 -0.000 0.000 0.259 46 E C -0.696 175.768 176.600 -0.227 0.000 0.883 46 E CA -0.528 55.756 56.400 -0.193 0.000 0.744 46 E CB 1.042 30.643 29.700 -0.166 0.000 1.150 46 E HN 0.843 nan 8.360 nan 0.000 0.420 47 G N 3.021 111.781 108.800 -0.067 0.000 2.721 47 G HA2 0.452 4.412 3.960 -0.000 0.000 0.296 47 G HA3 0.452 4.412 3.960 -0.000 0.000 0.296 47 G C -1.309 173.609 174.900 0.031 0.000 1.383 47 G CA -0.903 44.182 45.100 -0.025 0.000 0.788 47 G HN 0.416 nan 8.290 nan 0.000 0.500 48 I N 0.472 121.065 120.570 0.038 0.000 2.396 48 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 48 I C 0.599 176.779 176.117 0.104 0.000 0.999 48 I CA -0.608 60.720 61.300 0.046 0.000 1.310 48 I CB 1.815 39.819 38.000 0.007 0.000 1.404 48 I HN 0.201 nan 8.210 nan 0.000 0.496 49 V N 7.900 127.894 119.914 0.134 0.000 2.387 49 V HA 0.135 4.255 4.120 -0.000 0.000 0.260 49 V C 1.022 177.193 176.094 0.128 0.000 1.054 49 V CA 0.105 62.534 62.300 0.216 0.000 0.967 49 V CB 0.227 32.257 31.823 0.345 0.000 1.036 49 V HN 0.672 nan 8.190 nan 0.000 0.481 50 I N 5.903 126.527 120.570 0.091 0.000 2.493 50 I HA 0.157 4.327 4.170 -0.000 0.000 0.254 50 I C 1.252 177.327 176.117 -0.069 0.000 1.160 50 I CA 1.007 62.295 61.300 -0.020 0.000 1.445 50 I CB -0.426 37.571 38.000 -0.005 0.000 1.086 50 I HN 0.778 nan 8.210 nan 0.000 0.433 51 R N 0.112 120.640 120.500 0.048 0.000 2.736 51 R HA 0.331 4.671 4.340 -0.000 0.000 0.250 51 R C -2.066 174.330 176.300 0.159 0.000 1.098 51 R CA -0.458 55.660 56.100 0.030 0.000 0.978 51 R CB 0.661 30.931 30.300 -0.048 0.000 1.263 51 R HN 0.011 nan 8.270 nan 0.000 0.460 52 I N 3.388 124.027 120.570 0.115 0.000 2.646 52 I HA 0.554 4.724 4.170 -0.000 0.000 0.299 52 I C -0.248 175.913 176.117 0.074 0.000 1.036 52 I CA -1.000 60.384 61.300 0.141 0.000 1.074 52 I CB 2.187 40.200 38.000 0.022 0.000 1.258 52 I HN 0.511 nan 8.210 nan 0.000 0.430 53 R N 5.920 126.472 120.500 0.087 0.000 2.531 53 R HA 0.487 4.827 4.340 -0.000 0.000 0.293 53 R C -1.459 174.871 176.300 0.050 0.000 1.124 53 R CA -0.683 55.452 56.100 0.059 0.000 0.945 53 R CB 1.335 31.674 30.300 0.065 0.000 1.195 53 R HN 0.707 nan 8.270 nan 0.000 0.433 54 R N 2.490 123.009 120.500 0.031 0.000 2.500 54 R HA 0.300 4.640 4.340 -0.000 0.000 0.277 54 R C -0.023 176.290 176.300 0.021 0.000 1.026 54 R CA -0.835 55.282 56.100 0.028 0.000 1.058 54 R CB 0.865 31.174 30.300 0.015 0.000 1.078 54 R HN 0.580 nan 8.270 nan 0.000 0.509 55 N N -0.038 118.675 118.700 0.021 0.000 2.542 55 N HA 0.100 4.840 4.740 -0.000 0.000 0.253 55 N C 0.043 175.571 175.510 0.029 0.000 1.461 55 N CA 0.755 53.814 53.050 0.015 0.000 1.115 55 N CB 0.506 38.990 38.487 -0.005 0.000 1.439 55 N HN 0.908 nan 8.380 nan 0.000 0.533 56 G N 1.009 109.840 108.800 0.052 0.000 2.652 56 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.278 56 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.278 56 G C 0.181 175.166 174.900 0.142 0.000 1.263 56 G CA 0.089 45.244 45.100 0.092 0.000 0.966 56 G HN 0.471 nan 8.290 nan 0.000 0.544 57 F N 3.509 123.443 119.950 -0.027 0.000 2.234 57 F HA 0.417 4.944 4.527 -0.000 0.000 0.292 57 F C 1.821 177.564 175.800 -0.096 0.000 1.187 57 F CA 0.859 58.787 58.000 -0.121 0.000 1.128 57 F CB 0.229 39.135 39.000 -0.157 0.000 1.507 57 F HN 1.185 nan 8.300 nan 0.000 0.512 58 N N 0.594 118.384 118.700 -1.516 0.000 2.685 58 N HA -0.294 4.446 4.740 -0.000 0.000 0.251 58 N C -0.572 174.760 175.510 -0.295 0.000 1.020 58 N CA 0.472 52.995 53.050 -0.879 0.000 0.762 58 N CB -2.167 35.853 38.487 -0.779 0.000 0.958 58 N HN 0.736 nan 8.380 nan 0.000 0.539 59 T N -0.208 114.275 114.554 -0.117 0.000 2.743 59 T HA 0.357 4.707 4.350 -0.000 0.000 0.293 59 T C 0.655 175.428 174.700 0.122 0.000 0.945 59 T CA 0.160 62.274 62.100 0.023 0.000 1.030 59 T CB 1.364 70.273 68.868 0.069 0.000 0.912 59 T HN 0.330 nan 8.240 nan 0.000 0.483 60 T N 2.422 117.036 114.554 0.100 0.000 2.927 60 T HA 0.756 5.106 4.350 -0.000 0.000 0.281 60 T C -0.406 174.455 174.700 0.268 0.000 0.998 60 T CA -0.925 61.253 62.100 0.130 0.000 1.019 60 T CB 0.886 69.751 68.868 -0.005 0.000 1.061 60 T HN 0.841 nan 8.240 nan 0.000 0.518 61 F N -1.313 118.729 119.950 0.153 0.000 2.628 61 F HA 0.686 5.213 4.527 -0.000 0.000 0.309 61 F C -0.666 175.245 175.800 0.186 0.000 1.108 61 F CA -1.046 57.072 58.000 0.197 0.000 0.971 61 F CB 1.521 40.731 39.000 0.351 0.000 1.279 61 F HN 0.841 nan 8.300 nan 0.000 0.441 62 T N 1.874 116.534 114.554 0.176 0.000 2.812 62 T HA 0.675 5.025 4.350 -0.000 0.000 0.282 62 T C -1.329 173.495 174.700 0.207 0.000 0.990 62 T CA -0.653 61.464 62.100 0.028 0.000 0.960 62 T CB 1.302 70.171 68.868 0.001 0.000 0.948 62 T HN 1.482 nan 8.240 nan 0.000 0.438 63 V N 4.060 124.112 119.914 0.230 0.000 2.513 63 V HA 0.806 4.926 4.120 -0.000 0.000 0.299 63 V C -0.326 175.969 176.094 0.335 0.000 1.035 63 V CA -1.077 61.428 62.300 0.342 0.000 0.889 63 V CB 1.626 33.757 31.823 0.513 0.000 0.988 63 V HN 1.195 nan 8.190 nan 0.000 0.440 64 R N 4.467 125.102 120.500 0.225 0.000 2.589 64 R HA 0.778 5.117 4.340 -0.000 0.000 0.293 64 R C -1.056 175.290 176.300 0.077 0.000 0.963 64 R CA -0.718 55.480 56.100 0.164 0.000 0.905 64 R CB 1.748 32.096 30.300 0.080 0.000 1.144 64 R HN 0.841 nan 8.270 nan 0.000 0.459 65 K N 1.904 122.319 120.400 0.025 0.000 2.522 65 K HA 0.404 4.724 4.320 -0.000 0.000 0.275 65 K C -1.887 174.669 176.600 -0.073 0.000 1.006 65 K CA -0.707 55.518 56.287 -0.102 0.000 0.890 65 K CB 2.240 34.544 32.500 -0.327 0.000 1.475 65 K HN 0.304 nan 8.250 nan 0.000 0.441 66 V N 1.859 121.710 119.914 -0.106 0.000 2.284 66 V HA 0.410 4.530 4.120 -0.000 0.000 0.274 66 V C -0.553 175.460 176.094 -0.135 0.000 1.023 66 V CA -0.826 61.425 62.300 -0.082 0.000 0.808 66 V CB 0.827 32.610 31.823 -0.067 0.000 1.035 66 V HN 0.665 nan 8.190 nan 0.000 0.445 67 S N 5.327 120.962 115.700 -0.107 0.000 2.404 67 S HA 0.625 5.095 4.470 -0.000 0.000 0.309 67 S C -0.085 174.483 174.600 -0.053 0.000 1.076 67 S CA -0.140 57.959 58.200 -0.168 0.000 1.095 67 S CB -0.349 62.816 63.200 -0.058 0.000 0.972 67 S HN 0.617 nan 8.310 nan 0.000 0.484 68 Y N 1.721 122.006 120.300 -0.025 0.000 2.896 68 Y HA -0.386 4.164 4.550 -0.000 0.000 0.462 68 Y C 1.861 177.754 175.900 -0.012 0.000 1.200 68 Y CA 1.117 59.208 58.100 -0.016 0.000 2.460 68 Y CB -1.419 37.035 38.460 -0.011 0.000 1.236 68 Y HN 0.650 nan 8.280 nan 0.000 0.637 69 G N 0.013 108.923 108.800 0.183 0.000 2.615 69 G HA2 0.168 4.128 3.960 -0.000 0.000 0.213 69 G HA3 0.168 4.128 3.960 -0.000 0.000 0.213 69 G C -0.269 174.665 174.900 0.057 0.000 1.135 69 G CA 1.155 46.307 45.100 0.087 0.000 0.772 69 G HN 0.362 nan 8.290 nan 0.000 0.542 70 V N -0.316 119.635 119.914 0.063 0.000 2.656 70 V HA 0.675 4.795 4.120 -0.000 0.000 0.307 70 V C 0.670 176.782 176.094 0.030 0.000 1.051 70 V CA -0.795 61.533 62.300 0.047 0.000 0.893 70 V CB 1.615 33.474 31.823 0.061 0.000 0.999 70 V HN 0.167 nan 8.190 nan 0.000 0.426 71 G N 2.649 111.464 108.800 0.025 0.000 2.432 71 G HA2 0.543 4.503 3.960 -0.000 0.000 0.257 71 G HA3 0.543 4.503 3.960 -0.000 0.000 0.257 71 G C -0.685 174.244 174.900 0.047 0.000 1.238 71 G CA -0.156 44.958 45.100 0.023 0.000 0.838 71 G HN 0.712 nan 8.290 nan 0.000 0.547 72 V N 1.490 121.446 119.914 0.070 0.000 2.789 72 V HA 0.546 4.666 4.120 -0.000 0.000 0.311 72 V C -0.556 175.654 176.094 0.193 0.000 1.073 72 V CA -1.054 61.325 62.300 0.132 0.000 0.921 72 V CB 2.044 33.987 31.823 0.201 0.000 1.009 72 V HN 0.835 nan 8.190 nan 0.000 0.426 73 E N 2.915 123.192 120.200 0.128 0.000 2.210 73 E HA 0.616 4.966 4.350 -0.000 0.000 0.266 73 E C -1.095 175.448 176.600 -0.095 0.000 0.883 73 E CA -0.920 55.529 56.400 0.081 0.000 0.761 73 E CB 2.677 32.398 29.700 0.036 0.000 1.156 73 E HN 0.396 nan 8.360 nan 0.000 0.412 74 R N 2.534 122.856 120.500 -0.297 0.000 2.562 74 R HA 0.536 4.876 4.340 -0.000 0.000 0.298 74 R C -0.702 175.061 176.300 -0.894 0.000 0.961 74 R CA -0.726 54.904 56.100 -0.783 0.000 0.881 74 R CB 1.466 30.876 30.300 -1.485 0.000 1.159 74 R HN 0.578 nan 8.270 nan 0.000 0.450 75 I N 3.796 123.829 120.570 -0.895 0.000 2.377 75 I HA 0.385 4.555 4.170 -0.000 0.000 0.293 75 I C -0.591 174.945 176.117 -0.969 0.000 0.987 75 I CA -0.479 60.372 61.300 -0.748 0.000 1.185 75 I CB 1.036 38.804 38.000 -0.387 0.000 1.341 75 I HN 0.333 nan 8.210 nan 0.000 0.455 76 F N 6.261 125.831 119.950 -0.634 0.000 2.529 76 F HA 0.373 4.900 4.527 -0.000 0.000 0.320 76 F C -1.785 173.760 175.800 -0.425 0.000 1.118 76 F CA -1.718 55.900 58.000 -0.637 0.000 0.915 76 F CB 1.766 40.138 39.000 -1.046 0.000 1.161 76 F HN 0.269 nan 8.300 nan 0.000 0.445 77 P HA -0.092 nan 4.420 nan 0.000 0.225 77 P C 1.014 178.519 177.300 0.342 0.000 1.148 77 P CA 1.183 64.348 63.100 0.108 0.000 0.779 77 P CB 0.323 32.048 31.700 0.042 0.000 0.780 78 L N -4.077 117.433 121.223 0.478 0.000 4.759 78 L HA -0.245 4.095 4.340 -0.000 0.000 0.419 78 L C -1.076 175.780 176.870 -0.025 0.000 1.093 78 L CA 0.705 55.799 54.840 0.424 0.000 1.037 78 L CB -1.557 40.767 42.059 0.442 0.000 2.095 78 L HN 0.243 nan 8.230 nan 0.000 0.739 79 H N -2.027 117.148 119.070 0.175 0.000 2.947 79 H HA 0.653 5.208 4.556 -0.000 0.000 0.354 79 H C 0.391 175.769 175.328 0.084 0.000 1.085 79 H CA 0.149 56.295 56.048 0.163 0.000 1.253 79 H CB 1.848 31.780 29.762 0.284 0.000 1.757 79 H HN 0.098 nan 8.280 nan 0.000 0.523 80 S N 2.025 117.816 115.700 0.151 0.000 1.211 80 S HA -0.124 4.346 4.470 -0.000 0.000 0.253 80 S C -1.798 172.806 174.600 0.007 0.000 0.562 80 S CA 0.545 58.799 58.200 0.091 0.000 0.966 80 S CB -1.756 61.503 63.200 0.099 0.000 0.860 80 S HN 0.607 nan 8.310 nan 0.000 0.490 81 P HA 0.556 nan 4.420 nan 0.000 0.250 81 P C -1.331 176.027 177.300 0.098 0.000 1.808 81 P CA -0.085 62.957 63.100 -0.095 0.000 1.117 81 P CB 0.115 31.559 31.700 -0.426 0.000 1.602 82 L N 0.310 121.580 121.223 0.078 0.000 2.287 82 L HA 0.383 4.723 4.340 -0.000 0.000 0.287 82 L C 1.581 178.486 176.870 0.057 0.000 1.022 82 L CA -0.509 54.392 54.840 0.101 0.000 0.814 82 L CB 0.624 42.705 42.059 0.037 0.000 1.217 82 L HN -0.058 nan 8.230 nan 0.000 0.420 83 I N 0.843 121.446 120.570 0.055 0.000 2.265 83 I HA 0.013 4.183 4.170 -0.000 0.000 0.225 83 I C 1.074 177.194 176.117 0.004 0.000 1.061 83 I CA 0.117 61.434 61.300 0.029 0.000 1.357 83 I CB -0.415 37.602 38.000 0.028 0.000 1.150 83 I HN 0.729 nan 8.210 nan 0.000 0.402 84 Q N 1.970 121.765 119.800 -0.009 0.000 2.222 84 Q HA 0.354 4.694 4.340 -0.000 0.000 0.211 84 Q C -0.398 175.570 176.000 -0.053 0.000 1.013 84 Q CA -0.824 54.962 55.803 -0.028 0.000 0.993 84 Q CB 1.267 29.987 28.738 -0.029 0.000 1.151 84 Q HN 0.458 nan 8.270 nan 0.000 0.544 85 K N 0.906 121.260 120.400 -0.077 0.000 3.098 85 K HA 0.334 4.654 4.320 -0.000 0.000 0.204 85 K C -1.784 174.730 176.600 -0.145 0.000 1.210 85 K CA -0.161 56.046 56.287 -0.134 0.000 0.899 85 K CB 0.698 33.101 32.500 -0.162 0.000 1.176 85 K HN 0.785 nan 8.250 nan 0.000 0.585 86 I N 2.536 123.039 120.570 -0.112 0.000 2.428 86 I HA 0.242 4.412 4.170 -0.000 0.000 0.296 86 I C -0.716 175.336 176.117 -0.107 0.000 0.985 86 I CA -0.426 60.819 61.300 -0.091 0.000 1.260 86 I CB 0.891 38.856 38.000 -0.058 0.000 1.389 86 I HN 0.488 nan 8.210 nan 0.000 0.484 87 D N 7.015 127.361 120.400 -0.090 0.000 2.185 87 D HA 0.286 4.926 4.640 -0.000 0.000 0.247 87 D C 0.591 176.861 176.300 -0.050 0.000 1.027 87 D CA -0.496 53.452 54.000 -0.087 0.000 0.861 87 D CB 1.941 42.694 40.800 -0.078 0.000 1.202 87 D HN 0.373 nan 8.370 nan 0.000 0.453 88 I N 0.408 120.950 120.570 -0.047 0.000 2.716 88 I HA -0.050 4.120 4.170 -0.000 0.000 0.222 88 I C 0.556 176.660 176.117 -0.021 0.000 1.055 88 I CA 0.263 61.543 61.300 -0.034 0.000 1.397 88 I CB 0.015 37.993 38.000 -0.037 0.000 1.230 88 I HN 0.179 nan 8.210 nan 0.000 0.412 89 V N 1.678 121.583 119.914 -0.015 0.000 2.334 89 V HA 0.174 4.294 4.120 -0.000 0.000 0.281 89 V C 0.111 176.209 176.094 0.005 0.000 1.016 89 V CA -0.399 61.898 62.300 -0.005 0.000 0.832 89 V CB 0.934 32.754 31.823 -0.005 0.000 0.999 89 V HN 0.368 nan 8.190 nan 0.000 0.439 90 Q N 4.763 124.570 119.800 0.011 0.000 3.223 90 Q HA 0.146 4.486 4.340 -0.000 0.000 0.299 90 Q C 0.950 176.964 176.000 0.023 0.000 1.385 90 Q CA -0.064 55.754 55.803 0.025 0.000 0.942 90 Q CB -0.034 28.721 28.738 0.027 0.000 1.748 90 Q HN 0.849 nan 8.270 nan 0.000 0.523 91 R N -1.975 118.538 120.500 0.022 0.000 2.424 91 R HA 0.667 5.007 4.340 -0.000 0.000 0.166 91 R C 1.103 177.420 176.300 0.028 0.000 1.347 91 R CA -0.065 56.047 56.100 0.021 0.000 1.274 91 R CB -0.434 29.875 30.300 0.015 0.000 1.949 91 R HN 0.148 nan 8.270 nan 0.000 0.537 92 G N 0.043 108.860 108.800 0.028 0.000 2.708 92 G HA2 -0.451 3.509 3.960 -0.000 0.000 0.229 92 G HA3 -0.451 3.509 3.960 -0.000 0.000 0.229 92 G C 0.855 175.781 174.900 0.043 0.000 1.236 92 G CA 1.224 46.346 45.100 0.037 0.000 0.749 92 G HN 0.835 nan 8.290 nan 0.000 0.515 93 R N -0.487 120.034 120.500 0.036 0.000 1.227 93 R HA -0.177 4.163 4.340 -0.000 0.000 0.022 93 R C 1.138 177.464 176.300 0.044 0.000 0.961 93 R CA 3.494 59.614 56.100 0.034 0.000 1.953 93 R CB -1.790 28.528 30.300 0.031 0.000 0.169 93 R HN 2.833 nan 8.270 nan 0.000 0.722 94 A N 0.054 122.913 122.820 0.065 0.000 2.423 94 A HA -0.175 4.145 4.320 -0.000 0.000 0.682 94 A C 0.455 178.079 177.584 0.066 0.000 0.145 94 A CA 1.142 53.235 52.037 0.093 0.000 0.058 94 A CB -0.385 18.667 19.000 0.086 0.000 3.950 94 A HN 0.563 nan 8.150 nan 0.000 0.545 95 R N 1.286 121.827 120.500 0.068 0.000 2.393 95 R HA 0.096 4.436 4.340 -0.000 0.000 0.244 95 R C 0.784 177.102 176.300 0.030 0.000 0.920 95 R CA 0.930 57.049 56.100 0.032 0.000 1.076 95 R CB 0.170 30.474 30.300 0.006 0.000 1.119 95 R HN 0.848 nan 8.270 nan 0.000 0.524 96 R N -2.254 118.279 120.500 0.055 0.000 2.831 96 R HA 0.679 5.019 4.340 -0.000 0.000 0.266 96 R C 0.111 176.432 176.300 0.034 0.000 1.051 96 R CA -0.519 55.609 56.100 0.047 0.000 0.943 96 R CB 0.786 31.128 30.300 0.071 0.000 1.228 96 R HN -0.159 nan 8.270 nan 0.000 0.467 97 A N 0.883 123.711 122.820 0.014 0.000 1.884 97 A HA 0.176 4.496 4.320 -0.000 0.000 0.212 97 A C 0.085 177.635 177.584 -0.057 0.000 1.265 97 A CA 0.811 52.842 52.037 -0.011 0.000 0.626 97 A CB -0.160 18.838 19.000 -0.003 0.000 0.943 97 A HN 0.398 nan 8.150 nan 0.000 0.466 98 K N 0.796 121.139 120.400 -0.095 0.000 2.227 98 K HA 0.487 4.807 4.320 -0.000 0.000 0.280 98 K C -1.099 175.296 176.600 -0.343 0.000 1.041 98 K CA -0.161 55.935 56.287 -0.319 0.000 0.905 98 K CB 1.122 33.436 32.500 -0.310 0.000 1.068 98 K HN 0.325 nan 8.250 nan 0.000 0.470 99 L N 1.174 122.132 121.223 -0.441 0.000 2.732 99 L HA 0.378 4.718 4.340 -0.000 0.000 0.246 99 L C -0.510 176.156 176.870 -0.340 0.000 1.407 99 L CA -0.383 54.340 54.840 -0.193 0.000 0.861 99 L CB -0.492 41.529 42.059 -0.064 0.000 1.161 99 L HN 0.485 nan 8.230 nan 0.000 0.510 100 Y N -0.307 120.002 120.300 0.015 0.000 2.571 100 Y HA -0.066 4.484 4.550 -0.000 0.000 0.294 100 Y C 2.096 177.972 175.900 -0.039 0.000 1.141 100 Y CA 0.756 58.840 58.100 -0.027 0.000 1.308 100 Y CB -0.844 37.632 38.460 0.027 0.000 1.002 100 Y HN 0.551 nan 8.280 nan 0.000 0.551 101 F N 1.070 121.115 119.950 0.159 0.000 2.323 101 F HA -0.249 4.278 4.527 -0.000 0.000 0.301 101 F C 1.796 177.641 175.800 0.075 0.000 1.060 101 F CA 0.920 58.983 58.000 0.104 0.000 1.398 101 F CB -1.233 37.809 39.000 0.069 0.000 1.075 101 F HN 0.196 nan 8.300 nan 0.000 0.540 102 I N -0.065 120.217 120.570 -0.480 0.000 2.406 102 I HA -0.088 4.082 4.170 -0.000 0.000 0.249 102 I C 2.403 178.474 176.117 -0.076 0.000 1.122 102 I CA 0.765 61.873 61.300 -0.319 0.000 1.431 102 I CB -0.560 37.188 38.000 -0.419 0.000 1.087 102 I HN 0.012 nan 8.210 nan 0.000 0.424 103 R N 1.794 122.277 120.500 -0.029 0.000 2.094 103 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 103 R C 1.963 178.282 176.300 0.032 0.000 1.137 103 R CA 2.089 58.199 56.100 0.017 0.000 0.943 103 R CB -1.053 29.275 30.300 0.047 0.000 0.850 103 R HN 0.478 nan 8.270 nan 0.000 0.433 104 N N 0.245 118.980 118.700 0.058 0.000 2.459 104 N HA -0.014 4.726 4.740 -0.000 0.000 0.181 104 N C 0.090 175.638 175.510 0.063 0.000 1.046 104 N CA 0.910 53.998 53.050 0.063 0.000 0.904 104 N CB 0.381 38.917 38.487 0.083 0.000 0.964 104 N HN 0.196 nan 8.380 nan 0.000 0.444 105 L N 0.568 121.832 121.223 0.070 0.000 2.409 105 L HA 0.110 4.450 4.340 -0.000 0.000 0.262 105 L C -0.414 176.494 176.870 0.063 0.000 1.346 105 L CA -0.306 54.575 54.840 0.069 0.000 0.848 105 L CB 1.004 43.118 42.059 0.091 0.000 1.006 105 L HN -0.077 nan 8.230 nan 0.000 0.505 106 S N -0.774 114.946 115.700 0.034 0.000 2.738 106 S HA 0.927 5.397 4.470 -0.000 0.000 0.284 106 S C -0.185 174.428 174.600 0.021 0.000 1.146 106 S CA 0.571 58.782 58.200 0.017 0.000 0.997 106 S CB 2.639 65.837 63.200 -0.004 0.000 1.081 106 S HN 0.676 nan 8.310 nan 0.000 0.553 107 D N 0.153 120.560 120.400 0.013 0.000 5.508 107 D HA -0.123 4.517 4.640 -0.000 0.000 0.303 107 D C 0.699 177.004 176.300 0.009 0.000 1.855 107 D CA 0.173 54.179 54.000 0.010 0.000 0.839 107 D CB -0.895 39.914 40.800 0.016 0.000 2.520 107 D HN 0.635 nan 8.370 nan 0.000 0.519 108 R N 0.777 121.286 120.500 0.016 0.000 2.225 108 R HA 0.451 4.791 4.340 -0.000 0.000 0.194 108 R C 1.692 178.009 176.300 0.028 0.000 0.957 108 R CA 0.512 56.622 56.100 0.016 0.000 1.042 108 R CB -0.229 30.079 30.300 0.014 0.000 1.004 108 R HN 0.326 nan 8.270 nan 0.000 0.509 109 E N 1.637 121.859 120.200 0.038 0.000 2.070 109 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 109 E C 1.822 178.467 176.600 0.075 0.000 1.004 109 E CA 1.782 58.217 56.400 0.058 0.000 0.805 109 E CB -0.139 29.603 29.700 0.071 0.000 0.744 109 E HN 0.311 nan 8.360 nan 0.000 0.451 110 I N 0.822 121.428 120.570 0.060 0.000 2.087 110 I HA -0.346 3.824 4.170 -0.000 0.000 0.240 110 I C 2.464 178.607 176.117 0.043 0.000 1.054 110 I CA 1.620 62.947 61.300 0.046 0.000 1.311 110 I CB -0.862 37.139 38.000 0.001 0.000 1.024 110 I HN 0.156 nan 8.210 nan 0.000 0.402 111 R N 0.785 121.301 120.500 0.027 0.000 2.103 111 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 111 R C 2.228 178.548 176.300 0.033 0.000 1.142 111 R CA 2.088 58.202 56.100 0.022 0.000 0.960 111 R CB -0.362 29.946 30.300 0.013 0.000 0.858 111 R HN 0.506 nan 8.270 nan 0.000 0.439 112 R N 0.335 120.859 120.500 0.040 0.000 2.310 112 R HA 0.071 4.411 4.340 -0.000 0.000 0.202 112 R C 1.082 177.416 176.300 0.057 0.000 0.933 112 R CA 0.873 56.997 56.100 0.041 0.000 1.054 112 R CB 0.112 30.432 30.300 0.033 0.000 0.985 112 R HN 0.032 nan 8.270 nan 0.000 0.489 113 K N 0.301 120.753 120.400 0.087 0.000 2.355 113 K HA 0.293 4.613 4.320 -0.000 0.000 0.198 113 K C -0.197 176.481 176.600 0.130 0.000 1.039 113 K CA 0.121 56.485 56.287 0.128 0.000 1.075 113 K CB 0.707 33.354 32.500 0.245 0.000 0.870 113 K HN 0.113 nan 8.250 nan 0.000 0.540 114 L N 1.711 122.987 121.223 0.088 0.000 2.502 114 L HA 0.289 4.629 4.340 -0.000 0.000 0.249 114 L C 0.639 177.535 176.870 0.042 0.000 1.446 114 L CA -0.481 54.400 54.840 0.068 0.000 0.887 114 L CB 0.650 42.740 42.059 0.051 0.000 1.126 114 L HN -0.006 nan 8.230 nan 0.000 0.509 115 R N 1.729 122.252 120.500 0.038 0.000 0.912 115 R HA 0.412 4.752 4.340 -0.000 0.000 0.066 115 R C 0.286 176.599 176.300 0.021 0.000 0.470 115 R CA 0.694 56.809 56.100 0.026 0.000 2.088 115 R CB 0.081 30.394 30.300 0.022 0.000 0.483 115 R HN 0.465 nan 8.270 nan 0.000 0.789 116 A N 0.425 123.255 122.820 0.018 0.000 2.488 116 A HA 0.244 4.564 4.320 -0.000 0.000 0.298 116 A C -1.468 176.125 177.584 0.014 0.000 1.044 116 A CA -0.600 51.446 52.037 0.015 0.000 0.693 116 A CB 1.444 20.450 19.000 0.010 0.000 1.272 116 A HN 0.403 nan 8.150 nan 0.000 0.402 117 D N 2.062 122.471 120.400 0.015 0.000 2.563 117 D HA 0.178 4.818 4.640 -0.000 0.000 0.222 117 D C 1.376 177.682 176.300 0.010 0.000 1.145 117 D CA -0.172 53.836 54.000 0.014 0.000 1.001 117 D CB 0.080 40.889 40.800 0.016 0.000 1.049 117 D HN 0.568 nan 8.370 nan 0.000 0.515 118 R N 1.481 121.986 120.500 0.009 0.000 2.113 118 R HA -0.225 4.115 4.340 -0.000 0.000 0.244 118 R C 1.978 178.282 176.300 0.006 0.000 1.142 118 R CA 1.391 57.495 56.100 0.006 0.000 0.953 118 R CB -0.014 30.289 30.300 0.005 0.000 0.860 118 R HN 0.332 nan 8.270 nan 0.000 0.438 119 K N 0.820 121.224 120.400 0.006 0.000 2.015 119 K HA -0.216 4.104 4.320 -0.000 0.000 0.216 119 K C 1.992 178.595 176.600 0.005 0.000 1.052 119 K CA 1.831 58.121 56.287 0.005 0.000 0.937 119 K CB -0.035 32.468 32.500 0.005 0.000 0.719 119 K HN 0.146 nan 8.250 nan 0.000 0.446 120 R N -0.012 120.492 120.500 0.007 0.000 2.275 120 R HA 0.101 4.441 4.340 -0.000 0.000 0.199 120 R C 2.210 178.515 176.300 0.008 0.000 0.989 120 R CA 0.227 56.332 56.100 0.008 0.000 1.016 120 R CB 0.102 30.408 30.300 0.011 0.000 0.918 120 R HN 0.301 nan 8.270 nan 0.000 0.473 121 I N 1.110 121.684 120.570 0.008 0.000 2.233 121 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 121 I C 1.321 177.440 176.117 0.004 0.000 1.093 121 I CA 1.425 62.729 61.300 0.006 0.000 1.380 121 I CB -0.515 37.488 38.000 0.005 0.000 1.067 121 I HN 0.095 nan 8.210 nan 0.000 0.413 122 D N 0.987 121.389 120.400 0.004 0.000 2.097 122 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 122 D C 2.140 178.442 176.300 0.002 0.000 0.989 122 D CA 1.259 55.261 54.000 0.002 0.000 0.827 122 D CB -0.362 40.439 40.800 0.002 0.000 0.966 122 D HN 0.562 nan 8.370 nan 0.000 0.456 123 Q N 0.296 120.097 119.800 0.003 0.000 2.488 123 Q HA -0.081 4.259 4.340 -0.000 0.000 0.211 123 Q C 0.721 176.722 176.000 0.003 0.000 0.967 123 Q CA 0.892 56.696 55.803 0.002 0.000 0.926 123 Q CB 0.109 28.848 28.738 0.002 0.000 0.992 123 Q HN 0.082 nan 8.270 nan 0.000 0.506 124 D N 1.304 121.706 120.400 0.003 0.000 2.107 124 D HA -0.036 4.604 4.640 -0.000 0.000 0.204 124 D C 1.481 177.782 176.300 0.001 0.000 0.978 124 D CA 0.786 54.788 54.000 0.003 0.000 0.852 124 D CB 0.101 40.903 40.800 0.004 0.000 1.008 124 D HN 0.106 nan 8.370 nan 0.000 0.458 125 R N 0.817 121.317 120.500 0.000 0.000 2.369 125 R HA 0.138 4.478 4.340 -0.000 0.000 0.200 125 R C 1.350 177.650 176.300 -0.000 0.000 1.046 125 R CA 0.243 56.343 56.100 -0.001 0.000 1.057 125 R CB -0.757 29.543 30.300 -0.001 0.000 0.888 125 R HN 0.121 nan 8.270 nan 0.000 0.474 126 A N 0.955 123.775 122.820 0.000 0.000 1.984 126 A HA 0.226 4.546 4.320 -0.000 0.000 0.214 126 A C 1.439 179.023 177.584 -0.000 0.000 1.173 126 A CA 0.610 52.648 52.037 0.000 0.000 0.673 126 A CB 0.087 19.088 19.000 0.001 0.000 0.830 126 A HN 0.209 nan 8.150 nan 0.000 0.453 127 A N 1.313 124.133 122.820 0.000 0.000 3.052 127 A HA 0.380 4.700 4.320 -0.000 0.000 0.266 127 A C 0.498 178.082 177.584 -0.001 0.000 1.855 127 A CA 0.420 52.457 52.037 -0.000 0.000 1.473 127 A CB -0.816 18.184 19.000 0.000 0.000 1.038 127 A HN 0.499 nan 8.150 nan 0.000 0.619 128 E N -0.322 119.877 120.200 -0.001 0.000 2.501 128 E HA 0.106 4.456 4.350 -0.000 0.000 0.201 128 E C 0.981 177.580 176.600 -0.001 0.000 1.016 128 E CA -0.300 56.099 56.400 -0.002 0.000 0.920 128 E CB -0.083 29.616 29.700 -0.002 0.000 1.023 128 E HN 0.290 nan 8.360 nan 0.000 0.474 129 R N 2.010 122.509 120.500 -0.001 0.000 4.218 129 R HA 0.155 4.495 4.340 -0.000 0.000 0.208 129 R C 0.132 176.431 176.300 -0.001 0.000 2.100 129 R CA 0.221 56.321 56.100 -0.001 0.000 1.727 129 R CB -1.473 28.827 30.300 -0.000 0.000 1.186 129 R HN 0.213 nan 8.270 nan 0.000 0.645 130 A N 0.167 122.986 122.820 -0.001 0.000 2.840 130 A HA 0.511 4.831 4.320 -0.000 0.000 0.269 130 A C 0.338 177.921 177.584 -0.001 0.000 1.439 130 A CA 0.089 52.125 52.037 -0.002 0.000 1.083 130 A CB -0.473 18.526 19.000 -0.002 0.000 1.019 130 A HN 0.453 nan 8.150 nan 0.000 0.607 131 A N 0.677 123.497 122.820 -0.001 0.000 2.363 131 A HA 0.598 4.918 4.320 -0.000 0.000 0.270 131 A C 0.405 177.988 177.584 -0.001 0.000 1.121 131 A CA -0.298 51.739 52.037 -0.001 0.000 0.800 131 A CB 0.406 19.405 19.000 -0.001 0.000 1.052 131 A HN 0.597 nan 8.150 nan 0.000 0.493 132 K N 0.000 120.399 120.400 -0.001 0.000 2.780 132 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 132 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 132 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543