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 2i2t_1_K DATA FIRST_RESID 1 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.189 176.117 0.120 0.000 1.063 1 I CA 0.000 61.359 61.300 0.099 0.000 1.566 1 I CB 0.000 38.029 38.000 0.049 0.000 1.214 2 Q N 2.508 122.410 119.800 0.170 0.000 3.197 2 Q HA -0.105 4.235 4.340 0.000 0.000 0.025 2 Q C -0.694 175.358 176.000 0.086 0.000 1.701 2 Q CA 0.751 56.653 55.803 0.164 0.000 0.234 2 Q CB 0.391 29.269 28.738 0.234 0.000 1.166 2 Q HN 0.682 nan 8.270 nan 0.000 0.321 3 E N 1.839 122.079 120.200 0.068 0.000 2.455 3 E HA -0.107 4.243 4.350 0.000 0.000 0.259 3 E C 0.588 177.210 176.600 0.037 0.000 1.245 3 E CA 0.358 56.783 56.400 0.041 0.000 1.013 3 E CB 0.189 29.909 29.700 0.033 0.000 0.978 3 E HN 0.575 nan 8.360 nan 0.000 0.479 4 Q N -1.235 118.579 119.800 0.023 0.000 1.548 4 Q HA -0.256 4.084 4.340 0.000 0.000 0.362 4 Q C -0.192 175.818 176.000 0.015 0.000 0.909 4 Q CA 1.661 57.474 55.803 0.017 0.000 0.779 4 Q CB -2.186 26.564 28.738 0.019 0.000 3.939 4 Q HN 0.893 nan 8.270 nan 0.000 0.634 5 T N -0.144 114.418 114.554 0.013 0.000 0.541 5 T HA -0.120 4.230 4.350 0.000 0.000 0.774 5 T C -0.277 174.423 174.700 0.001 0.000 0.992 5 T CA 1.005 63.110 62.100 0.008 0.000 4.077 5 T CB -0.331 68.546 68.868 0.015 0.000 2.303 5 T HN 0.455 nan 8.240 nan 0.000 0.398 6 M N 2.329 121.926 119.600 -0.005 0.000 2.142 6 M HA 0.524 5.004 4.480 0.000 0.000 0.299 6 M C -0.728 175.562 176.300 -0.017 0.000 0.960 6 M CA -0.528 54.765 55.300 -0.011 0.000 0.920 6 M CB 1.254 33.847 32.600 -0.011 0.000 1.541 6 M HN 0.536 nan 8.290 nan 0.000 0.429 7 L N 2.691 123.900 121.223 -0.023 0.000 2.304 7 L HA 0.614 4.954 4.340 0.000 0.000 0.268 7 L C 0.438 177.283 176.870 -0.041 0.000 1.010 7 L CA -0.572 54.249 54.840 -0.033 0.000 0.813 7 L CB 0.963 43.000 42.059 -0.037 0.000 1.315 7 L HN 0.522 nan 8.230 nan 0.000 0.445 8 N N -0.618 118.051 118.700 -0.051 0.000 2.472 8 N HA 0.464 5.204 4.740 0.000 0.000 0.289 8 N C -1.092 174.376 175.510 -0.071 0.000 1.156 8 N CA -0.556 52.459 53.050 -0.059 0.000 0.940 8 N CB 2.079 40.531 38.487 -0.057 0.000 1.200 8 N HN 0.222 nan 8.380 nan 0.000 0.511 9 V N 0.855 120.719 119.914 -0.083 0.000 2.455 9 V HA 0.283 4.403 4.120 0.000 0.000 0.273 9 V C 1.124 177.160 176.094 -0.097 0.000 1.045 9 V CA -0.484 61.761 62.300 -0.092 0.000 0.976 9 V CB 0.420 32.175 31.823 -0.112 0.000 0.993 9 V HN 0.803 nan 8.190 nan 0.000 0.475 10 A N 3.174 125.954 122.820 -0.066 0.000 2.415 10 A HA 0.384 4.704 4.320 0.000 0.000 0.248 10 A C 0.663 178.283 177.584 0.060 0.000 1.299 10 A CA 0.424 52.451 52.037 -0.018 0.000 0.899 10 A CB -0.561 18.411 19.000 -0.046 0.000 0.997 10 A HN 0.993 nan 8.150 nan 0.000 0.506 11 D N -1.347 119.060 120.400 0.012 0.000 3.766 11 D HA 0.353 4.993 4.640 0.000 0.000 0.154 11 D C -0.287 175.980 176.300 -0.055 0.000 1.496 11 D CA 0.286 54.344 54.000 0.098 0.000 1.389 11 D CB -0.017 40.815 40.800 0.052 0.000 1.737 11 D HN 0.302 nan 8.370 nan 0.000 0.404 12 N N -1.810 116.870 118.700 -0.034 0.000 3.106 12 N HA 0.490 5.230 4.740 0.000 0.000 0.253 12 N C -1.429 174.050 175.510 -0.051 0.000 1.506 12 N CA -0.297 52.703 53.050 -0.084 0.000 0.876 12 N CB 1.681 40.151 38.487 -0.028 0.000 1.452 12 N HN 0.603 nan 8.380 nan 0.000 0.542 13 S N -1.221 114.446 115.700 -0.055 0.000 3.772 13 S HA 0.281 4.751 4.470 0.000 0.000 0.595 13 S C 0.109 174.683 174.600 -0.043 0.000 0.670 13 S CA 1.124 59.302 58.200 -0.037 0.000 1.415 13 S CB -1.944 61.245 63.200 -0.018 0.000 0.866 13 S HN 2.360 nan 8.310 nan 0.000 0.842 14 G N 1.509 110.278 108.800 -0.052 0.000 2.698 14 G HA2 0.444 4.404 3.960 0.000 0.000 0.360 14 G HA3 0.444 4.404 3.960 0.000 0.000 0.360 14 G C 0.180 175.040 174.900 -0.066 0.000 1.005 14 G CA 0.391 45.462 45.100 -0.049 0.000 1.293 14 G HN 1.902 nan 8.290 nan 0.000 0.590 15 A N 2.268 125.044 122.820 -0.073 0.000 2.325 15 A HA 0.832 5.152 4.320 0.000 0.000 0.260 15 A C 1.640 179.180 177.584 -0.073 0.000 1.133 15 A CA 0.937 52.920 52.037 -0.090 0.000 0.801 15 A CB 0.223 19.168 19.000 -0.091 0.000 1.092 15 A HN 1.357 nan 8.150 nan 0.000 0.504 16 R N -0.640 119.813 120.500 -0.078 0.000 3.123 16 R HA -0.224 4.116 4.340 0.000 0.000 0.696 16 R C 0.078 176.349 176.300 -0.048 0.000 0.241 16 R CA 1.744 57.808 56.100 -0.061 0.000 2.129 16 R CB -0.820 29.450 30.300 -0.050 0.000 0.689 16 R HN 0.875 nan 8.270 nan 0.000 0.677 17 R N 0.053 120.530 120.500 -0.037 0.000 3.568 17 R HA -0.140 4.200 4.340 0.000 0.000 0.179 17 R C -0.544 175.738 176.300 -0.029 0.000 0.664 17 R CA 0.592 56.675 56.100 -0.029 0.000 0.918 17 R CB -0.313 29.973 30.300 -0.023 0.000 1.034 17 R HN 0.212 nan 8.270 nan 0.000 0.320 18 V N 5.426 125.324 119.914 -0.027 0.000 2.655 18 V HA 0.199 4.319 4.120 0.000 0.000 0.301 18 V C -0.241 175.842 176.094 -0.018 0.000 1.082 18 V CA -0.667 61.618 62.300 -0.024 0.000 0.899 18 V CB 1.900 33.705 31.823 -0.030 0.000 1.014 18 V HN 0.677 nan 8.190 nan 0.000 0.429 19 M N 5.162 124.754 119.600 -0.013 0.000 2.209 19 M HA 0.518 4.998 4.480 0.000 0.000 0.355 19 M C 0.061 176.359 176.300 -0.004 0.000 1.171 19 M CA -0.141 55.154 55.300 -0.007 0.000 1.069 19 M CB 0.929 33.527 32.600 -0.004 0.000 1.622 19 M HN 0.884 nan 8.290 nan 0.000 0.459 20 C N 6.517 125.818 119.300 0.001 0.000 2.601 20 C HA 0.427 4.887 4.460 0.000 0.000 0.409 20 C C 1.150 176.145 174.990 0.009 0.000 1.293 20 C CA -0.355 58.667 59.018 0.006 0.000 2.101 20 C CB -0.817 26.932 27.740 0.014 0.000 2.639 20 C HN 1.024 nan 8.230 nan 0.000 0.592 21 I N 0.301 120.876 120.570 0.007 0.000 4.442 21 I HA 0.551 4.721 4.170 0.000 0.000 0.331 21 I C -0.340 175.780 176.117 0.006 0.000 1.364 21 I CA -0.099 61.205 61.300 0.006 0.000 1.207 21 I CB -0.243 37.759 38.000 0.002 0.000 1.298 21 I HN 0.465 nan 8.210 nan 0.000 0.463 22 K N 1.230 121.634 120.400 0.008 0.000 2.578 22 K HA 0.424 4.744 4.320 0.000 0.000 0.263 22 K C -1.543 175.062 176.600 0.008 0.000 0.973 22 K CA -0.228 56.061 56.287 0.003 0.000 0.909 22 K CB 2.188 34.686 32.500 -0.003 0.000 1.326 22 K HN -0.035 nan 8.250 nan 0.000 0.440 23 V N 5.775 125.693 119.914 0.008 0.000 2.389 23 V HA 0.345 4.465 4.120 0.000 0.000 0.264 23 V C 0.251 176.346 176.094 0.002 0.000 1.049 23 V CA -0.625 61.682 62.300 0.013 0.000 0.932 23 V CB 0.240 32.070 31.823 0.013 0.000 1.011 23 V HN 0.565 nan 8.190 nan 0.000 0.475 24 L N 4.467 125.696 121.223 0.010 0.000 2.371 24 L HA 0.727 5.067 4.340 0.000 0.000 0.272 24 L C 1.263 178.138 176.870 0.007 0.000 1.124 24 L CA 0.606 55.450 54.840 0.006 0.000 0.816 24 L CB 0.998 43.066 42.059 0.015 0.000 1.129 24 L HN 0.850 nan 8.230 nan 0.000 0.448 25 G N 1.128 109.927 108.800 -0.002 0.000 3.302 25 G HA2 0.264 4.224 3.960 0.000 0.000 0.216 25 G HA3 0.264 4.224 3.960 0.000 0.000 0.216 25 G C 0.131 175.025 174.900 -0.009 0.000 1.008 25 G CA -0.047 45.052 45.100 -0.002 0.000 0.852 25 G HN 1.188 nan 8.290 nan 0.000 0.485 26 G N -0.408 108.382 108.800 -0.017 0.000 2.347 26 G HA2 0.533 4.493 3.960 0.000 0.000 0.303 26 G HA3 0.533 4.493 3.960 0.000 0.000 0.303 26 G C -0.110 174.769 174.900 -0.035 0.000 1.481 26 G CA 0.486 45.574 45.100 -0.020 0.000 0.914 26 G HN 1.742 nan 8.290 nan 0.000 0.638 27 S N 1.004 116.678 115.700 -0.045 0.000 2.673 27 S HA 0.248 4.718 4.470 0.000 0.000 0.308 27 S C 0.891 175.469 174.600 -0.036 0.000 1.246 27 S CA 1.160 59.294 58.200 -0.110 0.000 1.077 27 S CB -0.067 63.091 63.200 -0.070 0.000 0.814 27 S HN 1.672 nan 8.310 nan 0.000 0.503 28 H N -0.794 118.254 119.070 -0.037 0.000 3.237 28 H HA -0.143 4.413 4.556 -0.000 0.000 0.231 28 H C 0.564 175.842 175.328 -0.083 0.000 1.148 28 H CA 1.105 57.121 56.048 -0.053 0.000 1.155 28 H CB -1.216 28.517 29.762 -0.048 0.000 1.210 28 H HN 0.845 nan 8.280 nan 0.000 0.317 29 R N 2.269 122.767 120.500 -0.003 0.000 2.488 29 R HA -0.033 4.307 4.340 0.000 0.000 0.317 29 R C 1.394 177.624 176.300 -0.117 0.000 0.941 29 R CA 0.035 56.103 56.100 -0.054 0.000 1.076 29 R CB 0.427 30.704 30.300 -0.038 0.000 0.917 29 R HN 0.184 nan 8.270 nan 0.000 0.407 30 R N 3.508 123.848 120.500 -0.267 0.000 2.127 30 R HA -0.121 4.219 4.340 0.000 0.000 0.219 30 R C 0.238 176.273 176.300 -0.442 0.000 1.133 30 R CA 1.738 57.517 56.100 -0.536 0.000 0.890 30 R CB -0.523 29.085 30.300 -1.152 0.000 0.804 30 R HN 0.542 nan 8.270 nan 0.000 0.443 31 Y N -1.717 118.600 120.300 0.028 0.000 2.630 31 Y HA 0.744 5.294 4.550 0.000 0.000 0.337 31 Y C -0.072 175.843 175.900 0.025 0.000 1.051 31 Y CA -1.408 56.707 58.100 0.024 0.000 1.121 31 Y CB 1.134 39.607 38.460 0.022 0.000 1.299 31 Y HN 0.239 nan 8.280 nan 0.000 0.498 32 A N -0.275 122.660 122.820 0.191 0.000 2.485 32 A HA 0.992 5.312 4.320 0.000 0.000 0.292 32 A C -0.101 177.548 177.584 0.107 0.000 1.147 32 A CA -0.121 51.987 52.037 0.118 0.000 0.750 32 A CB 1.451 20.497 19.000 0.078 0.000 1.331 32 A HN 1.293 nan 8.150 nan 0.000 0.419 33 G N -1.674 107.176 108.800 0.084 0.000 2.795 33 G HA2 0.588 4.548 3.960 0.000 0.000 0.127 33 G HA3 0.588 4.548 3.960 0.000 0.000 0.127 33 G C 0.902 175.835 174.900 0.056 0.000 1.203 33 G CA 1.055 46.193 45.100 0.063 0.000 1.145 33 G HN 2.149 nan 8.290 nan 0.000 0.580 34 V N -1.198 118.751 119.914 0.059 0.000 1.262 34 V HA -0.192 3.928 4.120 0.000 0.000 0.113 34 V C 1.465 177.590 176.094 0.053 0.000 1.035 34 V CA 2.614 64.953 62.300 0.065 0.000 2.772 34 V CB -1.609 30.264 31.823 0.083 0.000 0.671 34 V HN 2.583 nan 8.190 nan 0.000 0.365 35 G N 1.754 110.612 108.800 0.097 0.000 4.379 35 G HA2 0.553 4.513 3.960 0.000 0.000 0.243 35 G HA3 0.553 4.513 3.960 0.000 0.000 0.243 35 G C -0.829 174.226 174.900 0.259 0.000 1.009 35 G CA 0.210 45.393 45.100 0.139 0.000 0.646 35 G HN 0.760 nan 8.290 nan 0.000 0.475 36 D N 0.609 121.105 120.400 0.160 0.000 2.442 36 D HA 0.444 5.084 4.640 0.000 0.000 0.254 36 D C 0.280 176.675 176.300 0.159 0.000 1.069 36 D CA -0.549 53.552 54.000 0.168 0.000 1.017 36 D CB 1.873 42.733 40.800 0.100 0.000 1.172 36 D HN -0.016 nan 8.370 nan 0.000 0.561 37 I N 1.177 121.836 120.570 0.148 0.000 2.365 37 I HA 0.301 4.471 4.170 0.000 0.000 0.291 37 I C 0.024 176.179 176.117 0.063 0.000 1.004 37 I CA -0.324 61.045 61.300 0.116 0.000 1.311 37 I CB 0.563 38.630 38.000 0.112 0.000 1.401 37 I HN 0.145 nan 8.210 nan 0.000 0.491 38 I N 4.828 125.423 120.570 0.042 0.000 2.607 38 I HA 0.229 4.399 4.170 0.000 0.000 0.290 38 I C 0.036 176.163 176.117 0.016 0.000 1.129 38 I CA -1.191 60.125 61.300 0.027 0.000 1.042 38 I CB 1.884 39.898 38.000 0.023 0.000 1.242 38 I HN 0.416 nan 8.210 nan 0.000 0.421 39 K N 4.171 124.579 120.400 0.013 0.000 2.447 39 K HA 0.373 4.693 4.320 0.000 0.000 0.281 39 K C -0.842 175.760 176.600 0.004 0.000 1.031 39 K CA 0.330 56.622 56.287 0.007 0.000 1.019 39 K CB 0.179 32.681 32.500 0.004 0.000 0.918 39 K HN 0.414 nan 8.250 nan 0.000 0.476 40 I N 2.186 122.756 120.570 -0.000 0.000 2.957 40 I HA 0.402 4.572 4.170 0.000 0.000 0.310 40 I C -0.658 175.455 176.117 -0.006 0.000 1.063 40 I CA -0.178 61.119 61.300 -0.005 0.000 1.033 40 I CB 2.595 40.589 38.000 -0.011 0.000 1.230 40 I HN 0.598 nan 8.210 nan 0.000 0.447 41 T N 5.261 119.810 114.554 -0.008 0.000 2.985 41 T HA 0.527 4.877 4.350 0.000 0.000 0.315 41 T C -0.142 174.551 174.700 -0.012 0.000 1.001 41 T CA -0.400 61.694 62.100 -0.009 0.000 1.016 41 T CB 0.340 69.204 68.868 -0.006 0.000 0.993 41 T HN 0.249 nan 8.240 nan 0.000 0.454 42 I N 3.316 123.877 120.570 -0.014 0.000 2.826 42 I HA -0.016 4.154 4.170 0.000 0.000 0.295 42 I C 1.329 177.436 176.117 -0.017 0.000 1.213 42 I CA 0.261 61.550 61.300 -0.018 0.000 1.436 42 I CB 0.578 38.566 38.000 -0.019 0.000 1.348 42 I HN 0.495 nan 8.210 nan 0.000 0.570 43 K N 4.613 125.002 120.400 -0.019 0.000 2.424 43 K HA 0.163 4.483 4.320 0.000 0.000 0.198 43 K C 1.084 177.673 176.600 -0.019 0.000 1.190 43 K CA 0.568 56.845 56.287 -0.017 0.000 0.935 43 K CB 0.613 33.103 32.500 -0.016 0.000 1.087 43 K HN 0.601 nan 8.250 nan 0.000 0.524 44 E N 0.318 120.504 120.200 -0.023 0.000 2.307 44 E HA 0.281 4.631 4.350 0.000 0.000 0.192 44 E C -0.452 176.132 176.600 -0.027 0.000 0.967 44 E CA 0.371 56.756 56.400 -0.025 0.000 1.042 44 E CB 0.570 30.253 29.700 -0.029 0.000 1.126 44 E HN 0.129 nan 8.360 nan 0.000 0.484 45 A N 1.154 123.954 122.820 -0.034 0.000 2.435 45 A HA -0.222 4.098 4.320 0.000 0.000 0.686 45 A C -0.152 177.411 177.584 -0.035 0.000 0.139 45 A CA 0.292 52.308 52.037 -0.035 0.000 0.032 45 A CB -1.331 17.652 19.000 -0.028 0.000 3.974 45 A HN 0.330 nan 8.150 nan 0.000 0.548 46 I N 4.204 124.751 120.570 -0.039 0.000 2.638 46 I HA 0.182 4.352 4.170 0.000 0.000 0.286 46 I C -0.125 175.977 176.117 -0.026 0.000 1.088 46 I CA -1.314 59.965 61.300 -0.036 0.000 1.397 46 I CB 1.031 39.005 38.000 -0.043 0.000 1.414 46 I HN 0.757 nan 8.210 nan 0.000 0.566 47 P HA -0.185 nan 4.420 nan 0.000 0.215 47 P C 0.936 178.227 177.300 -0.014 0.000 1.163 47 P CA 1.590 64.681 63.100 -0.016 0.000 0.894 47 P CB 0.180 31.872 31.700 -0.013 0.000 0.791 48 R N -0.546 119.946 120.500 -0.014 0.000 0.943 48 R HA 0.380 4.720 4.340 0.000 0.000 0.056 48 R C 0.960 177.253 176.300 -0.013 0.000 0.484 48 R CA 0.697 56.790 56.100 -0.011 0.000 2.133 48 R CB -1.042 29.253 30.300 -0.008 0.000 0.539 48 R HN 0.285 nan 8.270 nan 0.000 0.790 49 G N 0.190 108.984 108.800 -0.011 0.000 2.828 49 G HA2 -0.294 3.666 3.960 0.000 0.000 0.463 49 G HA3 -0.294 3.666 3.960 0.000 0.000 0.463 49 G C -0.038 174.857 174.900 -0.008 0.000 1.394 49 G CA 0.318 45.411 45.100 -0.012 0.000 0.862 49 G HN 0.523 nan 8.290 nan 0.000 0.540 50 K N -1.265 119.130 120.400 -0.007 0.000 2.348 50 K HA 0.431 4.751 4.320 0.000 0.000 0.194 50 K C 0.844 177.440 176.600 -0.007 0.000 1.052 50 K CA 0.938 57.222 56.287 -0.005 0.000 1.004 50 K CB 0.221 32.720 32.500 -0.002 0.000 0.873 50 K HN 0.634 nan 8.250 nan 0.000 0.523 51 V N 2.694 122.601 119.914 -0.011 0.000 2.581 51 V HA 0.423 4.543 4.120 0.000 0.000 0.303 51 V C -0.575 175.510 176.094 -0.015 0.000 1.041 51 V CA -1.122 61.171 62.300 -0.012 0.000 0.907 51 V CB 1.413 33.227 31.823 -0.015 0.000 0.994 51 V HN 0.100 nan 8.190 nan 0.000 0.442 52 K N 2.555 122.947 120.400 -0.014 0.000 2.482 52 K HA 0.492 4.812 4.320 0.000 0.000 0.257 52 K C -0.664 175.927 176.600 -0.014 0.000 0.969 52 K CA -0.864 55.414 56.287 -0.015 0.000 0.842 52 K CB 1.933 34.426 32.500 -0.012 0.000 1.359 52 K HN 0.671 nan 8.250 nan 0.000 0.441 53 K N 0.397 120.788 120.400 -0.016 0.000 2.586 53 K HA 0.035 4.355 4.320 0.000 0.000 0.280 53 K C 0.814 177.407 176.600 -0.011 0.000 0.972 53 K CA 1.299 57.577 56.287 -0.015 0.000 1.040 53 K CB -0.757 31.734 32.500 -0.014 0.000 0.870 53 K HN 1.024 nan 8.250 nan 0.000 0.497 54 G N 1.509 110.302 108.800 -0.011 0.000 2.284 54 G HA2 -0.231 3.729 3.960 0.000 0.000 0.230 54 G HA3 -0.231 3.729 3.960 0.000 0.000 0.230 54 G C -0.185 174.710 174.900 -0.008 0.000 1.021 54 G CA 0.243 45.338 45.100 -0.009 0.000 0.619 54 G HN 0.734 nan 8.290 nan 0.000 0.510 55 D N 0.044 120.439 120.400 -0.009 0.000 2.390 55 D HA 0.388 5.028 4.640 0.000 0.000 0.236 55 D C 0.470 176.765 176.300 -0.007 0.000 1.189 55 D CA 0.733 54.728 54.000 -0.008 0.000 0.887 55 D CB 1.481 42.276 40.800 -0.009 0.000 1.198 55 D HN 0.306 nan 8.370 nan 0.000 0.444 56 V N 3.120 123.031 119.914 -0.005 0.000 2.383 56 V HA 0.178 4.298 4.120 0.000 0.000 0.261 56 V C 0.559 176.651 176.094 -0.003 0.000 0.987 56 V CA -0.314 61.984 62.300 -0.004 0.000 0.853 56 V CB 0.228 32.048 31.823 -0.004 0.000 1.095 56 V HN 0.317 nan 8.190 nan 0.000 0.461 57 L N 2.104 123.325 121.223 -0.004 0.000 2.926 57 L HA 0.716 5.056 4.340 0.000 0.000 0.183 57 L C 0.303 177.173 176.870 0.001 0.000 1.766 57 L CA -0.980 53.859 54.840 -0.001 0.000 2.062 57 L CB 0.530 42.587 42.059 -0.003 0.000 2.755 57 L HN 0.488 nan 8.230 nan 0.000 0.584 58 K N -0.635 119.767 120.400 0.004 0.000 2.533 58 K HA 0.904 5.224 4.320 0.000 0.000 0.272 58 K C -1.490 175.112 176.600 0.003 0.000 0.985 58 K CA -0.920 55.372 56.287 0.008 0.000 0.876 58 K CB 2.458 34.969 32.500 0.019 0.000 1.452 58 K HN 0.586 nan 8.250 nan 0.000 0.439 59 A N 0.406 123.227 122.820 0.001 0.000 2.588 59 A HA 0.686 5.006 4.320 0.000 0.000 0.290 59 A C -1.355 176.215 177.584 -0.025 0.000 1.136 59 A CA -0.536 51.488 52.037 -0.021 0.000 0.681 59 A CB 1.574 20.552 19.000 -0.036 0.000 1.282 59 A HN 0.930 nan 8.150 nan 0.000 0.421 60 V N -0.745 119.116 119.914 -0.087 0.000 2.448 60 V HA 0.728 4.848 4.120 0.000 0.000 0.295 60 V C -0.076 175.940 176.094 -0.131 0.000 1.025 60 V CA -0.816 61.408 62.300 -0.126 0.000 0.859 60 V CB 0.818 32.406 31.823 -0.392 0.000 0.988 60 V HN 0.820 nan 8.190 nan 0.000 0.431 61 V N 4.921 124.791 119.914 -0.073 0.000 2.655 61 V HA 0.134 4.254 4.120 0.000 0.000 0.300 61 V C 1.113 177.136 176.094 -0.118 0.000 1.044 61 V CA 0.572 62.828 62.300 -0.074 0.000 1.095 61 V CB 1.139 32.946 31.823 -0.026 0.000 0.952 61 V HN 0.876 nan 8.190 nan 0.000 0.485 62 V N 3.879 123.700 119.914 -0.155 0.000 3.371 62 V HA 0.297 4.417 4.120 0.000 0.000 0.246 62 V C 0.551 176.449 176.094 -0.328 0.000 1.303 62 V CA 0.180 62.359 62.300 -0.203 0.000 1.156 62 V CB 0.341 32.045 31.823 -0.199 0.000 0.929 62 V HN 0.839 nan 8.190 nan 0.000 0.459 63 R N 1.099 121.369 120.500 -0.383 0.000 2.797 63 R HA 0.389 4.729 4.340 0.000 0.000 0.274 63 R C -0.091 176.025 176.300 -0.306 0.000 1.652 63 R CA 0.173 55.850 56.100 -0.706 0.000 1.175 63 R CB 1.467 31.098 30.300 -1.115 0.000 1.283 63 R HN 0.400 nan 8.270 nan 0.000 0.513 64 T N -1.973 112.525 114.554 -0.093 0.000 2.828 64 T HA 0.178 4.528 4.350 0.000 0.000 0.290 64 T C 1.061 175.834 174.700 0.122 0.000 1.019 64 T CA -0.462 61.651 62.100 0.022 0.000 1.031 64 T CB 1.432 70.330 68.868 0.049 0.000 1.001 64 T HN 0.459 nan 8.240 nan 0.000 0.531 65 K N 0.114 120.562 120.400 0.081 0.000 2.243 65 K HA 0.092 4.412 4.320 0.000 0.000 0.201 65 K C 2.304 178.952 176.600 0.080 0.000 1.051 65 K CA 0.359 56.702 56.287 0.093 0.000 0.970 65 K CB -0.046 32.481 32.500 0.044 0.000 0.755 65 K HN 0.663 nan 8.250 nan 0.000 0.465 66 K N -0.316 120.118 120.400 0.057 0.000 1.973 66 K HA -0.055 4.266 4.320 0.000 0.000 0.210 66 K C 0.537 177.173 176.600 0.061 0.000 1.045 66 K CA 1.649 57.958 56.287 0.036 0.000 0.937 66 K CB 0.008 32.516 32.500 0.014 0.000 0.721 66 K HN 0.282 nan 8.250 nan 0.000 0.438 67 G N -1.102 107.760 108.800 0.103 0.000 2.331 67 G HA2 0.039 3.999 3.960 0.000 0.000 0.402 67 G HA3 0.039 3.999 3.960 0.000 0.000 0.402 67 G C -1.362 173.602 174.900 0.106 0.000 1.275 67 G CA -0.485 44.688 45.100 0.121 0.000 1.003 67 G HN 0.206 nan 8.290 nan 0.000 0.500 68 V N -0.403 119.567 119.914 0.093 0.000 3.160 68 V HA 1.074 5.194 4.120 0.000 0.000 0.310 68 V C 0.028 176.149 176.094 0.046 0.000 1.181 68 V CA -0.205 62.143 62.300 0.080 0.000 1.047 68 V CB 2.222 34.111 31.823 0.110 0.000 1.068 68 V HN 1.922 nan 8.190 nan 0.000 0.441 69 R N 0.771 121.296 120.500 0.042 0.000 3.231 69 R HA 0.746 5.086 4.340 0.000 0.000 0.279 69 R C -1.176 175.140 176.300 0.028 0.000 0.990 69 R CA -0.809 55.307 56.100 0.027 0.000 0.879 69 R CB 1.184 31.494 30.300 0.016 0.000 1.289 69 R HN 0.556 nan 8.270 nan 0.000 0.529 70 R N 0.177 120.690 120.500 0.021 0.000 4.066 70 R HA 0.461 4.801 4.340 0.000 0.000 0.183 70 R C -2.137 174.172 176.300 0.015 0.000 0.838 70 R CA -0.505 55.607 56.100 0.021 0.000 0.615 70 R CB -0.709 29.606 30.300 0.025 0.000 1.595 70 R HN 0.577 nan 8.270 nan 0.000 0.355 71 P HA -0.297 nan 4.420 nan 0.000 0.261 71 P C 0.390 177.695 177.300 0.008 0.000 0.814 71 P CA 2.376 65.483 63.100 0.011 0.000 1.087 71 P CB -0.684 31.022 31.700 0.011 0.000 0.825 72 D N -0.423 119.980 120.400 0.006 0.000 2.280 72 D HA -0.105 4.535 4.640 0.000 0.000 0.206 72 D C 1.320 177.622 176.300 0.003 0.000 0.988 72 D CA 2.034 56.036 54.000 0.003 0.000 0.886 72 D CB -1.196 39.605 40.800 0.001 0.000 0.914 72 D HN 0.841 nan 8.370 nan 0.000 0.473 73 G N -0.428 108.375 108.800 0.005 0.000 2.130 73 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 73 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 73 G C 0.087 174.987 174.900 0.001 0.000 0.999 73 G CA 0.350 45.453 45.100 0.005 0.000 0.686 73 G HN 0.957 nan 8.290 nan 0.000 0.515 74 S N -0.687 115.012 115.700 -0.002 0.000 2.499 74 S HA 0.739 5.209 4.470 0.000 0.000 0.279 74 S C 0.117 174.711 174.600 -0.011 0.000 1.219 74 S CA -0.543 57.652 58.200 -0.009 0.000 1.062 74 S CB 2.617 65.809 63.200 -0.012 0.000 0.978 74 S HN 0.988 nan 8.310 nan 0.000 0.489 75 V N 4.519 124.423 119.914 -0.018 0.000 2.439 75 V HA 0.405 4.525 4.120 0.000 0.000 0.282 75 V C 0.023 176.086 176.094 -0.053 0.000 1.039 75 V CA -0.700 61.587 62.300 -0.021 0.000 0.913 75 V CB 0.969 32.783 31.823 -0.015 0.000 0.983 75 V HN 0.893 nan 8.190 nan 0.000 0.460 76 I N 6.170 126.703 120.570 -0.062 0.000 2.328 76 I HA 0.488 4.658 4.170 0.000 0.000 0.287 76 I C 0.206 176.206 176.117 -0.195 0.000 1.012 76 I CA -0.328 60.878 61.300 -0.157 0.000 1.195 76 I CB 0.795 38.709 38.000 -0.142 0.000 1.350 76 I HN 0.638 nan 8.210 nan 0.000 0.464 77 R N 5.317 125.659 120.500 -0.262 0.000 2.832 77 R HA 0.792 5.132 4.340 0.000 0.000 0.271 77 R C -1.312 174.767 176.300 -0.369 0.000 0.996 77 R CA -0.719 55.283 56.100 -0.163 0.000 0.977 77 R CB 1.713 31.983 30.300 -0.050 0.000 1.168 77 R HN 0.212 nan 8.270 nan 0.000 0.482 78 F N -0.303 119.647 119.950 -0.000 0.000 2.679 78 F HA 0.286 4.813 4.527 -0.000 0.000 0.341 78 F C -0.355 175.444 175.800 -0.002 0.000 1.095 78 F CA -1.151 56.849 58.000 0.000 0.000 1.004 78 F CB 1.281 40.282 39.000 0.002 0.000 1.388 78 F HN 0.525 nan 8.300 nan 0.000 0.505 79 D N -0.033 120.492 120.400 0.210 0.000 2.458 79 D HA 0.573 5.213 4.640 0.000 0.000 0.258 79 D C -0.072 176.281 176.300 0.089 0.000 1.134 79 D CA -0.470 53.595 54.000 0.108 0.000 0.915 79 D CB 0.814 41.654 40.800 0.067 0.000 1.028 79 D HN 0.895 nan 8.370 nan 0.000 0.508 80 G N 1.026 109.871 108.800 0.074 0.000 2.351 80 G HA2 0.097 4.057 3.960 0.000 0.000 0.353 80 G HA3 0.097 4.057 3.960 0.000 0.000 0.353 80 G C -1.839 173.066 174.900 0.009 0.000 1.358 80 G CA -1.199 43.920 45.100 0.031 0.000 0.995 80 G HN 0.279 nan 8.290 nan 0.000 0.611 81 N N 0.467 119.154 118.700 -0.021 0.000 2.443 81 N HA 0.630 5.370 4.740 0.000 0.000 0.269 81 N C 0.225 175.690 175.510 -0.075 0.000 0.985 81 N CA 0.231 53.253 53.050 -0.046 0.000 0.921 81 N CB 1.931 40.401 38.487 -0.027 0.000 1.195 81 N HN 1.029 nan 8.380 nan 0.000 0.492 82 A N 1.049 123.793 122.820 -0.125 0.000 2.286 82 A HA 0.662 4.982 4.320 0.000 0.000 0.286 82 A C -0.082 177.435 177.584 -0.112 0.000 1.097 82 A CA -0.386 51.572 52.037 -0.132 0.000 0.821 82 A CB 0.778 19.659 19.000 -0.200 0.000 1.076 82 A HN 0.733 nan 8.150 nan 0.000 0.490 83 C N -0.412 118.829 119.300 -0.098 0.000 3.318 83 C HA 0.851 5.311 4.460 0.000 0.000 0.329 83 C C -1.230 173.703 174.990 -0.095 0.000 1.449 83 C CA -0.079 58.886 59.018 -0.088 0.000 1.397 83 C CB 1.838 29.539 27.740 -0.065 0.000 1.810 83 C HN 0.894 nan 8.230 nan 0.000 0.449 84 V N 2.819 122.677 119.914 -0.093 0.000 2.781 84 V HA 0.291 4.411 4.120 0.000 0.000 0.289 84 V C -0.753 175.295 176.094 -0.076 0.000 1.275 84 V CA -0.239 62.005 62.300 -0.092 0.000 0.936 84 V CB 1.630 33.371 31.823 -0.136 0.000 1.074 84 V HN 0.753 nan 8.190 nan 0.000 0.444 85 L N 5.936 127.128 121.223 -0.052 0.000 2.417 85 L HA 0.668 5.008 4.340 0.000 0.000 0.268 85 L C -0.544 176.311 176.870 -0.025 0.000 1.158 85 L CA -0.314 54.506 54.840 -0.034 0.000 0.819 85 L CB 0.763 42.806 42.059 -0.026 0.000 1.112 85 L HN 0.512 nan 8.230 nan 0.000 0.458 86 L N 0.627 121.845 121.223 -0.009 0.000 2.472 86 L HA 0.422 4.762 4.340 0.000 0.000 0.260 86 L C -0.446 176.433 176.870 0.014 0.000 0.963 86 L CA -1.079 53.766 54.840 0.008 0.000 0.829 86 L CB 1.576 43.651 42.059 0.027 0.000 1.348 86 L HN 0.594 nan 8.230 nan 0.000 0.408 87 N N 1.861 120.571 118.700 0.016 0.000 2.414 87 N HA -0.115 4.625 4.740 0.000 0.000 0.268 87 N C 0.326 175.847 175.510 0.018 0.000 1.286 87 N CA 0.100 53.159 53.050 0.014 0.000 0.896 87 N CB 0.859 39.354 38.487 0.014 0.000 1.093 87 N HN 0.945 nan 8.380 nan 0.000 0.480 88 N N 3.855 122.563 118.700 0.014 0.000 2.055 88 N HA -0.338 4.402 4.740 0.000 0.000 0.200 88 N C 1.224 176.744 175.510 0.017 0.000 1.037 88 N CA 2.348 55.407 53.050 0.015 0.000 0.881 88 N CB -0.423 38.070 38.487 0.009 0.000 1.075 88 N HN 0.824 nan 8.380 nan 0.000 0.470 89 N N -0.426 118.281 118.700 0.013 0.000 2.205 89 N HA -0.095 4.645 4.740 0.000 0.000 0.186 89 N C -0.254 175.264 175.510 0.014 0.000 1.015 89 N CA 0.995 54.052 53.050 0.011 0.000 0.862 89 N CB -0.165 38.327 38.487 0.008 0.000 0.986 89 N HN 0.026 nan 8.380 nan 0.000 0.429 90 S N 1.019 116.730 115.700 0.018 0.000 2.385 90 S HA 0.143 4.613 4.470 0.000 0.000 0.191 90 S C -0.993 173.624 174.600 0.029 0.000 1.196 90 S CA -0.665 57.547 58.200 0.020 0.000 1.178 90 S CB 1.052 64.260 63.200 0.014 0.000 1.258 90 S HN 0.207 nan 8.310 nan 0.000 0.430 91 E N 2.021 122.247 120.200 0.043 0.000 8.551 91 E HA -0.212 4.138 4.350 0.000 0.000 0.291 91 E C -0.115 176.526 176.600 0.068 0.000 1.419 91 E CA 1.105 57.546 56.400 0.068 0.000 2.420 91 E CB -0.085 29.662 29.700 0.080 0.000 1.221 91 E HN 0.686 nan 8.360 nan 0.000 0.413 92 Q N -2.182 117.679 119.800 0.102 0.000 3.203 92 Q HA -0.105 4.235 4.340 0.000 0.000 0.033 92 Q C -2.344 173.685 176.000 0.049 0.000 1.693 92 Q CA 0.692 56.547 55.803 0.087 0.000 0.254 92 Q CB -1.248 27.529 28.738 0.065 0.000 0.583 92 Q HN 0.470 nan 8.270 nan 0.000 0.322 93 P HA -0.016 nan 4.420 nan 0.000 0.260 93 P C 0.309 177.615 177.300 0.009 0.000 1.172 93 P CA -0.040 63.061 63.100 0.003 0.000 0.760 93 P CB 0.300 31.991 31.700 -0.015 0.000 0.773 94 I N 3.533 124.105 120.570 0.004 0.000 2.212 94 I HA 0.449 4.619 4.170 0.000 0.000 0.285 94 I C 0.358 176.479 176.117 0.006 0.000 1.116 94 I CA 0.087 61.391 61.300 0.006 0.000 1.644 94 I CB -1.040 36.962 38.000 0.003 0.000 1.485 94 I HN 0.532 nan 8.210 nan 0.000 0.728 95 G N 2.472 111.279 108.800 0.013 0.000 2.554 95 G HA2 0.440 4.400 3.960 0.000 0.000 0.306 95 G HA3 0.440 4.400 3.960 0.000 0.000 0.306 95 G C -0.109 174.809 174.900 0.030 0.000 1.320 95 G CA 0.166 45.280 45.100 0.023 0.000 0.800 95 G HN 0.290 nan 8.290 nan 0.000 0.481 96 T N -1.887 112.696 114.554 0.048 0.000 3.478 96 T HA 0.333 4.683 4.350 0.000 0.000 0.223 96 T C 0.357 175.085 174.700 0.046 0.000 0.958 96 T CA -0.184 61.941 62.100 0.043 0.000 1.324 96 T CB 0.099 68.994 68.868 0.045 0.000 1.262 96 T HN 0.496 nan 8.240 nan 0.000 0.379 97 R N 1.482 122.032 120.500 0.084 0.000 2.308 97 R HA 0.590 4.930 4.340 0.000 0.000 0.305 97 R C -1.243 175.147 176.300 0.151 0.000 1.053 97 R CA -0.645 55.479 56.100 0.040 0.000 0.957 97 R CB 0.347 30.607 30.300 -0.067 0.000 1.022 97 R HN 0.340 nan 8.270 nan 0.000 0.461 98 I N 4.038 124.641 120.570 0.054 0.000 2.307 98 I HA 0.200 4.370 4.170 0.000 0.000 0.289 98 I C -0.296 175.884 176.117 0.106 0.000 1.021 98 I CA -0.593 60.781 61.300 0.123 0.000 1.224 98 I CB 0.224 38.241 38.000 0.029 0.000 1.376 98 I HN 0.320 nan 8.210 nan 0.000 0.470 99 F N 4.636 124.566 119.950 -0.034 0.000 2.412 99 F HA 0.634 5.161 4.527 -0.000 0.000 0.348 99 F C 1.193 176.973 175.800 -0.032 0.000 1.102 99 F CA -0.287 57.697 58.000 -0.027 0.000 1.196 99 F CB 0.398 39.384 39.000 -0.024 0.000 1.144 99 F HN 0.699 nan 8.300 nan 0.000 0.541 100 G N 3.232 112.099 108.800 0.112 0.000 2.756 100 G HA2 -0.074 3.886 3.960 0.000 0.000 0.678 100 G HA3 -0.074 3.886 3.960 0.000 0.000 0.678 100 G C -3.052 171.871 174.900 0.038 0.000 1.349 100 G CA -1.254 43.889 45.100 0.071 0.000 0.847 100 G HN 0.549 nan 8.290 nan 0.000 0.548 101 P HA 0.617 nan 4.420 nan 0.000 0.277 101 P C 0.391 177.709 177.300 0.031 0.000 1.271 101 P CA 0.624 63.776 63.100 0.086 0.000 0.795 101 P CB 1.524 33.344 31.700 0.200 0.000 1.101 102 V N -4.017 115.936 119.914 0.066 0.000 3.189 102 V HA 0.828 4.948 4.120 0.000 0.000 0.312 102 V C -0.566 175.599 176.094 0.118 0.000 1.452 102 V CA -0.513 61.800 62.300 0.021 0.000 1.006 102 V CB 0.977 32.795 31.823 -0.009 0.000 1.083 102 V HN 0.810 nan 8.190 nan 0.000 0.481 103 T N -1.482 113.124 114.554 0.087 0.000 2.896 103 T HA 0.539 4.889 4.350 0.000 0.000 0.297 103 T C 0.563 175.314 174.700 0.085 0.000 1.108 103 T CA -0.217 61.953 62.100 0.116 0.000 1.004 103 T CB 2.041 70.994 68.868 0.141 0.000 1.159 103 T HN 1.196 nan 8.240 nan 0.000 0.499 104 R N 0.731 121.278 120.500 0.078 0.000 2.316 104 R HA 0.000 4.340 4.340 0.000 0.000 0.202 104 R C 0.367 176.711 176.300 0.073 0.000 1.029 104 R CA 1.011 57.150 56.100 0.066 0.000 1.018 104 R CB -0.845 29.486 30.300 0.052 0.000 0.888 104 R HN 0.772 nan 8.270 nan 0.000 0.471 105 E N 0.498 120.748 120.200 0.083 0.000 2.516 105 E HA -0.011 4.339 4.350 0.000 0.000 0.199 105 E C 0.963 177.636 176.600 0.123 0.000 1.069 105 E CA 0.293 56.746 56.400 0.088 0.000 0.876 105 E CB 0.023 29.776 29.700 0.089 0.000 0.843 105 E HN 0.129 nan 8.360 nan 0.000 0.530 106 L N 0.060 121.363 121.223 0.133 0.000 2.616 106 L HA 0.145 4.485 4.340 0.000 0.000 0.229 106 L C 1.697 178.681 176.870 0.189 0.000 1.110 106 L CA 0.422 55.388 54.840 0.211 0.000 0.884 106 L CB 0.103 42.239 42.059 0.129 0.000 1.115 106 L HN -0.030 nan 8.230 nan 0.000 0.481 107 R N -0.248 120.320 120.500 0.113 0.000 2.366 107 R HA 0.006 4.346 4.340 0.000 0.000 0.201 107 R C 0.535 176.875 176.300 0.067 0.000 1.057 107 R CA 0.765 56.915 56.100 0.084 0.000 1.086 107 R CB -0.665 29.669 30.300 0.057 0.000 0.914 107 R HN 0.388 nan 8.270 nan 0.000 0.476 108 S N 0.592 116.335 115.700 0.072 0.000 3.870 108 S HA 0.067 4.537 4.470 0.000 0.000 0.198 108 S C -0.085 174.500 174.600 -0.025 0.000 1.336 108 S CA -0.077 58.126 58.200 0.005 0.000 1.049 108 S CB -0.144 63.031 63.200 -0.041 0.000 1.412 108 S HN 0.528 nan 8.310 nan 0.000 0.448 109 E N 1.730 121.937 120.200 0.011 0.000 4.239 109 E HA -0.373 3.977 4.350 0.000 0.000 0.203 109 E C 1.155 177.761 176.600 0.010 0.000 1.320 109 E CA 2.396 58.801 56.400 0.008 0.000 2.188 109 E CB -1.193 28.499 29.700 -0.013 0.000 1.910 109 E HN 0.684 nan 8.360 nan 0.000 0.267 110 K N 0.793 121.155 120.400 -0.064 0.000 2.589 110 K HA -0.105 4.215 4.320 0.000 0.000 0.195 110 K C 1.605 178.209 176.600 0.007 0.000 1.042 110 K CA 1.595 57.828 56.287 -0.090 0.000 0.940 110 K CB -0.347 32.025 32.500 -0.213 0.000 0.776 110 K HN 0.450 nan 8.250 nan 0.000 0.487 111 F N -0.432 119.521 119.950 0.005 0.000 2.747 111 F HA 0.120 4.647 4.527 0.000 0.000 0.305 111 F C 1.920 177.723 175.800 0.005 0.000 1.065 111 F CA -0.670 57.333 58.000 0.005 0.000 1.230 111 F CB 0.057 39.060 39.000 0.005 0.000 1.027 111 F HN -0.256 nan 8.300 nan 0.000 0.607 112 M N 0.974 120.693 119.600 0.198 0.000 2.270 112 M HA -0.427 4.053 4.480 0.000 0.000 0.246 112 M C 2.003 178.349 176.300 0.077 0.000 1.040 112 M CA 1.990 57.355 55.300 0.108 0.000 1.037 112 M CB -1.295 31.347 32.600 0.071 0.000 1.369 112 M HN 0.044 nan 8.290 nan 0.000 0.402 113 K N 0.205 120.651 120.400 0.077 0.000 2.144 113 K HA -0.171 4.149 4.320 0.000 0.000 0.209 113 K C 1.724 178.341 176.600 0.028 0.000 1.047 113 K CA 1.817 58.133 56.287 0.047 0.000 0.927 113 K CB -0.521 32.009 32.500 0.050 0.000 0.716 113 K HN 0.583 nan 8.250 nan 0.000 0.454 114 I N 0.077 120.660 120.570 0.023 0.000 2.235 114 I HA -0.165 4.005 4.170 0.000 0.000 0.241 114 I C 1.830 177.945 176.117 -0.004 0.000 1.085 114 I CA 1.313 62.605 61.300 -0.013 0.000 1.378 114 I CB -0.182 37.772 38.000 -0.077 0.000 1.076 114 I HN 0.257 nan 8.210 nan 0.000 0.415 115 I N 0.677 121.257 120.570 0.017 0.000 2.335 115 I HA -0.230 3.940 4.170 0.000 0.000 0.251 115 I C 2.559 178.684 176.117 0.014 0.000 1.129 115 I CA 1.854 63.166 61.300 0.020 0.000 1.402 115 I CB -1.521 36.504 38.000 0.042 0.000 1.069 115 I HN 0.293 nan 8.210 nan 0.000 0.424 116 S N 1.528 117.238 115.700 0.016 0.000 2.400 116 S HA -0.067 4.403 4.470 0.000 0.000 0.232 116 S C 1.124 175.722 174.600 -0.003 0.000 1.025 116 S CA 0.491 58.696 58.200 0.009 0.000 0.993 116 S CB -1.378 61.828 63.200 0.011 0.000 0.808 116 S HN 0.476 nan 8.310 nan 0.000 0.478 117 L N 2.384 123.602 121.223 -0.008 0.000 2.600 117 L HA 0.270 4.610 4.340 0.000 0.000 0.278 117 L C 1.645 178.495 176.870 -0.033 0.000 1.139 117 L CA 0.052 54.878 54.840 -0.023 0.000 0.933 117 L CB 0.020 42.066 42.059 -0.022 0.000 1.266 117 L HN 0.355 nan 8.230 nan 0.000 0.471 118 A N 4.366 127.161 122.820 -0.042 0.000 2.161 118 A HA -0.280 4.040 4.320 0.000 0.000 0.227 118 A C -0.281 177.276 177.584 -0.045 0.000 1.405 118 A CA 2.345 54.354 52.037 -0.047 0.000 0.717 118 A CB -1.826 17.134 19.000 -0.066 0.000 0.835 118 A HN 0.751 nan 8.150 nan 0.000 0.539 119 P HA 0.097 nan 4.420 nan 0.000 0.210 119 P C 0.826 178.126 177.300 -0.000 0.000 1.192 119 P CA 1.169 64.252 63.100 -0.028 0.000 0.913 119 P CB 0.162 31.849 31.700 -0.021 0.000 0.774 120 E N -2.961 117.250 120.200 0.017 0.000 2.415 120 E HA 0.320 4.670 4.350 0.000 0.000 0.271 120 E C -0.894 175.733 176.600 0.045 0.000 1.094 120 E CA -0.852 55.567 56.400 0.032 0.000 0.881 120 E CB 1.588 31.316 29.700 0.046 0.000 1.581 120 E HN -0.296 nan 8.360 nan 0.000 0.460 121 V N 0.000 119.943 119.914 0.048 0.000 2.409 121 V HA 0.000 4.120 4.120 0.000 0.000 0.244 121 V CA 0.000 62.333 62.300 0.054 0.000 1.235 121 V CB 0.000 31.870 31.823 0.079 0.000 1.184 121 V HN 0.000 nan 8.190 nan 0.000 0.556