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 2i2v_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 0.000 176.190 176.117 0.122 0.000 1.063 1 I CA 0.000 61.361 61.300 0.101 0.000 1.566 1 I CB 0.000 38.030 38.000 0.050 0.000 1.214 2 Q N 2.467 122.371 119.800 0.172 0.000 3.197 2 Q HA -0.103 4.237 4.340 0.000 0.000 0.025 2 Q C -0.683 175.369 176.000 0.087 0.000 1.701 2 Q CA 0.732 56.633 55.803 0.165 0.000 0.234 2 Q CB 0.401 29.281 28.738 0.236 0.000 1.166 2 Q HN 0.681 nan 8.270 nan 0.000 0.321 3 E N 1.890 122.131 120.200 0.068 0.000 2.478 3 E HA -0.116 4.234 4.350 0.000 0.000 0.262 3 E C 0.595 177.217 176.600 0.037 0.000 1.243 3 E CA 0.385 56.810 56.400 0.041 0.000 1.039 3 E CB 0.179 29.898 29.700 0.033 0.000 0.983 3 E HN 0.580 nan 8.360 nan 0.000 0.479 4 Q N -1.257 118.558 119.800 0.024 0.000 1.548 4 Q HA -0.257 4.083 4.340 0.000 0.000 0.362 4 Q C -0.185 175.824 176.000 0.016 0.000 0.909 4 Q CA 1.667 57.481 55.803 0.017 0.000 0.779 4 Q CB -2.184 26.566 28.738 0.019 0.000 3.939 4 Q HN 0.892 nan 8.270 nan 0.000 0.634 5 T N -0.154 114.408 114.554 0.013 0.000 0.541 5 T HA -0.119 4.231 4.350 0.000 0.000 0.774 5 T C -0.281 174.419 174.700 0.001 0.000 0.992 5 T CA 1.005 63.111 62.100 0.009 0.000 4.077 5 T CB -0.334 68.543 68.868 0.015 0.000 2.303 5 T HN 0.455 nan 8.240 nan 0.000 0.398 6 M N 2.324 121.922 119.600 -0.004 0.000 2.142 6 M HA 0.525 5.005 4.480 0.000 0.000 0.299 6 M C -0.729 175.561 176.300 -0.017 0.000 0.960 6 M CA -0.530 54.764 55.300 -0.011 0.000 0.920 6 M CB 1.261 33.855 32.600 -0.011 0.000 1.541 6 M HN 0.534 nan 8.290 nan 0.000 0.429 7 L N 2.659 123.868 121.223 -0.023 0.000 2.304 7 L HA 0.615 4.955 4.340 0.000 0.000 0.268 7 L C 0.431 177.277 176.870 -0.041 0.000 1.010 7 L CA -0.576 54.244 54.840 -0.033 0.000 0.813 7 L CB 0.952 42.989 42.059 -0.037 0.000 1.315 7 L HN 0.522 nan 8.230 nan 0.000 0.445 8 N N -0.612 118.057 118.700 -0.051 0.000 2.472 8 N HA 0.465 5.205 4.740 0.000 0.000 0.289 8 N C -1.090 174.377 175.510 -0.071 0.000 1.156 8 N CA -0.555 52.460 53.050 -0.059 0.000 0.940 8 N CB 2.084 40.536 38.487 -0.058 0.000 1.200 8 N HN 0.226 nan 8.380 nan 0.000 0.511 9 V N 0.829 120.693 119.914 -0.083 0.000 2.455 9 V HA 0.289 4.409 4.120 0.000 0.000 0.273 9 V C 1.116 177.152 176.094 -0.097 0.000 1.045 9 V CA -0.496 61.749 62.300 -0.092 0.000 0.976 9 V CB 0.418 32.174 31.823 -0.111 0.000 0.993 9 V HN 0.801 nan 8.190 nan 0.000 0.475 10 A N 3.175 125.955 122.820 -0.066 0.000 2.462 10 A HA 0.394 4.714 4.320 0.000 0.000 0.261 10 A C 0.653 178.273 177.584 0.061 0.000 1.323 10 A CA 0.409 52.436 52.037 -0.018 0.000 0.913 10 A CB -0.568 18.405 19.000 -0.045 0.000 1.028 10 A HN 0.994 nan 8.150 nan 0.000 0.511 11 D N -1.341 119.067 120.400 0.013 0.000 3.766 11 D HA 0.349 4.989 4.640 0.000 0.000 0.154 11 D C -0.281 175.988 176.300 -0.050 0.000 1.496 11 D CA 0.296 54.356 54.000 0.100 0.000 1.389 11 D CB -0.023 40.809 40.800 0.053 0.000 1.737 11 D HN 0.308 nan 8.370 nan 0.000 0.404 12 N N -1.830 116.852 118.700 -0.031 0.000 3.106 12 N HA 0.487 5.227 4.740 0.000 0.000 0.253 12 N C -1.428 174.053 175.510 -0.049 0.000 1.506 12 N CA -0.299 52.703 53.050 -0.080 0.000 0.876 12 N CB 1.678 40.151 38.487 -0.023 0.000 1.452 12 N HN 0.600 nan 8.380 nan 0.000 0.542 13 S N -1.222 114.447 115.700 -0.053 0.000 3.772 13 S HA 0.276 4.746 4.470 0.000 0.000 0.595 13 S C 0.110 174.684 174.600 -0.042 0.000 0.670 13 S CA 1.133 59.312 58.200 -0.036 0.000 1.415 13 S CB -1.948 61.242 63.200 -0.018 0.000 0.866 13 S HN 2.354 nan 8.310 nan 0.000 0.842 14 G N 1.469 110.238 108.800 -0.051 0.000 2.698 14 G HA2 0.447 4.407 3.960 0.000 0.000 0.360 14 G HA3 0.447 4.407 3.960 0.000 0.000 0.360 14 G C 0.170 175.031 174.900 -0.066 0.000 1.005 14 G CA 0.387 45.458 45.100 -0.048 0.000 1.293 14 G HN 1.893 nan 8.290 nan 0.000 0.590 15 A N 2.296 125.072 122.820 -0.073 0.000 2.325 15 A HA 0.837 5.157 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 0.911 52.894 52.037 -0.090 0.000 0.801 15 A CB 0.222 19.167 19.000 -0.091 0.000 1.092 15 A HN 1.346 nan 8.150 nan 0.000 0.504 16 R N -0.649 119.804 120.500 -0.078 0.000 3.123 16 R HA -0.223 4.117 4.340 0.000 0.000 0.696 16 R C 0.072 176.344 176.300 -0.048 0.000 0.241 16 R CA 1.739 57.803 56.100 -0.061 0.000 2.129 16 R CB -0.820 29.449 30.300 -0.050 0.000 0.689 16 R HN 0.870 nan 8.270 nan 0.000 0.677 17 R N 0.070 120.548 120.500 -0.037 0.000 3.342 17 R HA -0.140 4.200 4.340 0.000 0.000 0.216 17 R C -0.547 175.736 176.300 -0.028 0.000 0.720 17 R CA 0.570 56.653 56.100 -0.029 0.000 0.995 17 R CB -0.318 29.968 30.300 -0.023 0.000 0.982 17 R HN 0.208 nan 8.270 nan 0.000 0.358 18 V N 5.463 125.362 119.914 -0.026 0.000 2.655 18 V HA 0.196 4.316 4.120 0.000 0.000 0.301 18 V C -0.219 175.864 176.094 -0.018 0.000 1.082 18 V CA -0.666 61.620 62.300 -0.024 0.000 0.899 18 V CB 1.886 33.691 31.823 -0.030 0.000 1.014 18 V HN 0.677 nan 8.190 nan 0.000 0.429 19 M N 5.217 124.809 119.600 -0.012 0.000 2.188 19 M HA 0.512 4.992 4.480 0.000 0.000 0.357 19 M C 0.072 176.370 176.300 -0.003 0.000 1.204 19 M CA -0.128 55.168 55.300 -0.007 0.000 1.095 19 M CB 0.913 33.511 32.600 -0.004 0.000 1.604 19 M HN 0.880 nan 8.290 nan 0.000 0.464 20 C N 6.531 125.832 119.300 0.002 0.000 2.601 20 C HA 0.431 4.891 4.460 0.000 0.000 0.409 20 C C 1.149 176.144 174.990 0.009 0.000 1.293 20 C CA -0.363 58.659 59.018 0.007 0.000 2.101 20 C CB -0.812 26.936 27.740 0.015 0.000 2.639 20 C HN 1.027 nan 8.230 nan 0.000 0.592 21 I N 0.264 120.838 120.570 0.008 0.000 4.442 21 I HA 0.549 4.719 4.170 0.000 0.000 0.331 21 I C -0.322 175.798 176.117 0.005 0.000 1.364 21 I CA -0.094 61.209 61.300 0.006 0.000 1.207 21 I CB -0.235 37.766 38.000 0.002 0.000 1.298 21 I HN 0.462 nan 8.210 nan 0.000 0.463 22 K N 1.235 121.640 120.400 0.008 0.000 2.584 22 K HA 0.434 4.754 4.320 0.000 0.000 0.260 22 K C -1.539 175.066 176.600 0.008 0.000 0.949 22 K CA -0.237 56.051 56.287 0.003 0.000 0.888 22 K CB 2.252 34.750 32.500 -0.004 0.000 1.330 22 K HN -0.039 nan 8.250 nan 0.000 0.432 23 V N 5.769 125.688 119.914 0.007 0.000 2.372 23 V HA 0.347 4.467 4.120 0.000 0.000 0.261 23 V C 0.249 176.344 176.094 0.002 0.000 1.055 23 V CA -0.645 61.662 62.300 0.012 0.000 0.930 23 V CB 0.227 32.057 31.823 0.012 0.000 1.031 23 V HN 0.567 nan 8.190 nan 0.000 0.479 24 L N 4.430 125.659 121.223 0.010 0.000 2.371 24 L HA 0.721 5.061 4.340 0.000 0.000 0.272 24 L C 1.277 178.151 176.870 0.007 0.000 1.124 24 L CA 0.631 55.475 54.840 0.006 0.000 0.816 24 L CB 0.957 43.025 42.059 0.014 0.000 1.129 24 L HN 0.848 nan 8.230 nan 0.000 0.448 25 G N 1.093 109.892 108.800 -0.002 0.000 3.302 25 G HA2 0.257 4.217 3.960 0.000 0.000 0.216 25 G HA3 0.257 4.217 3.960 0.000 0.000 0.216 25 G C 0.133 175.028 174.900 -0.009 0.000 1.008 25 G CA -0.057 45.042 45.100 -0.002 0.000 0.852 25 G HN 1.193 nan 8.290 nan 0.000 0.485 26 G N -0.412 108.378 108.800 -0.017 0.000 2.347 26 G HA2 0.534 4.494 3.960 0.000 0.000 0.303 26 G HA3 0.534 4.494 3.960 0.000 0.000 0.303 26 G C -0.102 174.777 174.900 -0.035 0.000 1.481 26 G CA 0.490 45.578 45.100 -0.020 0.000 0.914 26 G HN 1.752 nan 8.290 nan 0.000 0.638 27 S N 1.037 116.710 115.700 -0.045 0.000 2.673 27 S HA 0.232 4.702 4.470 0.000 0.000 0.308 27 S C 0.906 175.484 174.600 -0.036 0.000 1.246 27 S CA 1.190 59.324 58.200 -0.109 0.000 1.077 27 S CB -0.077 63.081 63.200 -0.070 0.000 0.814 27 S HN 1.682 nan 8.310 nan 0.000 0.503 28 H N -0.795 118.253 119.070 -0.037 0.000 3.237 28 H HA -0.145 4.411 4.556 0.000 0.000 0.231 28 H C 0.578 175.856 175.328 -0.084 0.000 1.148 28 H CA 1.122 57.138 56.048 -0.053 0.000 1.155 28 H CB -1.220 28.513 29.762 -0.048 0.000 1.210 28 H HN 0.850 nan 8.280 nan 0.000 0.317 29 R N 2.268 122.766 120.500 -0.003 0.000 2.488 29 R HA -0.038 4.302 4.340 0.000 0.000 0.317 29 R C 1.389 177.619 176.300 -0.117 0.000 0.941 29 R CA 0.049 56.117 56.100 -0.053 0.000 1.076 29 R CB 0.429 30.706 30.300 -0.038 0.000 0.917 29 R HN 0.183 nan 8.270 nan 0.000 0.407 30 R N 3.524 123.864 120.500 -0.267 0.000 2.127 30 R HA -0.120 4.220 4.340 0.000 0.000 0.219 30 R C 0.235 176.265 176.300 -0.449 0.000 1.133 30 R CA 1.734 57.510 56.100 -0.541 0.000 0.890 30 R CB -0.529 29.078 30.300 -1.155 0.000 0.804 30 R HN 0.546 nan 8.270 nan 0.000 0.443 31 Y N -1.713 118.604 120.300 0.028 0.000 2.598 31 Y HA 0.743 5.293 4.550 0.000 0.000 0.340 31 Y C -0.078 175.837 175.900 0.025 0.000 1.038 31 Y CA -1.404 56.711 58.100 0.024 0.000 1.100 31 Y CB 1.157 39.630 38.460 0.022 0.000 1.281 31 Y HN 0.240 nan 8.280 nan 0.000 0.488 32 A N -0.229 122.705 122.820 0.190 0.000 2.430 32 A HA 0.992 5.312 4.320 0.000 0.000 0.300 32 A C -0.084 177.564 177.584 0.107 0.000 1.124 32 A CA -0.116 51.992 52.037 0.119 0.000 0.766 32 A CB 1.441 20.488 19.000 0.078 0.000 1.328 32 A HN 1.283 nan 8.150 nan 0.000 0.424 33 G N -1.651 107.200 108.800 0.084 0.000 2.795 33 G HA2 0.585 4.545 3.960 0.000 0.000 0.127 33 G HA3 0.585 4.545 3.960 0.000 0.000 0.127 33 G C 0.908 175.842 174.900 0.057 0.000 1.203 33 G CA 1.056 46.194 45.100 0.064 0.000 1.145 33 G HN 2.139 nan 8.290 nan 0.000 0.580 34 V N -1.139 118.811 119.914 0.061 0.000 1.262 34 V HA -0.193 3.927 4.120 0.000 0.000 0.113 34 V C 1.470 177.597 176.094 0.055 0.000 1.035 34 V CA 2.624 64.963 62.300 0.066 0.000 2.772 34 V CB -1.608 30.265 31.823 0.084 0.000 0.671 34 V HN 2.566 nan 8.190 nan 0.000 0.365 35 G N 1.747 110.606 108.800 0.099 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 -0.829 174.229 174.900 0.264 0.000 1.009 35 G CA 0.207 45.395 45.100 0.145 0.000 0.646 35 G HN 0.755 nan 8.290 nan 0.000 0.475 36 D N 0.620 121.118 120.400 0.163 0.000 2.384 36 D HA 0.441 5.081 4.640 0.000 0.000 0.250 36 D C 0.292 176.688 176.300 0.160 0.000 1.029 36 D CA -0.544 53.557 54.000 0.168 0.000 0.990 36 D CB 1.894 42.754 40.800 0.100 0.000 1.175 36 D HN -0.016 nan 8.370 nan 0.000 0.532 37 I N 1.182 121.841 120.570 0.149 0.000 2.365 37 I HA 0.298 4.468 4.170 0.000 0.000 0.291 37 I C 0.029 176.184 176.117 0.064 0.000 1.004 37 I CA -0.314 61.056 61.300 0.117 0.000 1.311 37 I CB 0.568 38.635 38.000 0.112 0.000 1.401 37 I HN 0.144 nan 8.210 nan 0.000 0.491 38 I N 4.815 125.411 120.570 0.042 0.000 2.607 38 I HA 0.229 4.399 4.170 0.000 0.000 0.290 38 I C 0.031 176.158 176.117 0.017 0.000 1.129 38 I CA -1.191 60.125 61.300 0.027 0.000 1.042 38 I CB 1.879 39.893 38.000 0.024 0.000 1.242 38 I HN 0.417 nan 8.210 nan 0.000 0.421 39 K N 4.168 124.576 120.400 0.013 0.000 2.447 39 K HA 0.378 4.698 4.320 0.000 0.000 0.281 39 K C -0.845 175.757 176.600 0.004 0.000 1.031 39 K CA 0.332 56.623 56.287 0.007 0.000 1.019 39 K CB 0.182 32.684 32.500 0.004 0.000 0.918 39 K HN 0.415 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 0.397 4.567 4.170 0.000 0.000 0.310 40 I C -0.658 175.456 176.117 -0.006 0.000 1.063 40 I CA -0.176 61.121 61.300 -0.005 0.000 1.033 40 I CB 2.601 40.595 38.000 -0.010 0.000 1.230 40 I HN 0.590 nan 8.210 nan 0.000 0.447 41 T N 5.323 119.873 114.554 -0.008 0.000 2.985 41 T HA 0.527 4.877 4.350 0.000 0.000 0.315 41 T C -0.137 174.556 174.700 -0.012 0.000 1.001 41 T CA -0.400 61.695 62.100 -0.008 0.000 1.016 41 T CB 0.333 69.197 68.868 -0.006 0.000 0.993 41 T HN 0.248 nan 8.240 nan 0.000 0.454 42 I N 3.330 123.892 120.570 -0.014 0.000 2.826 42 I HA -0.021 4.149 4.170 0.000 0.000 0.295 42 I C 1.336 177.443 176.117 -0.016 0.000 1.213 42 I CA 0.263 61.552 61.300 -0.018 0.000 1.436 42 I CB 0.571 38.560 38.000 -0.019 0.000 1.348 42 I HN 0.489 nan 8.210 nan 0.000 0.570 43 K N 4.636 125.025 120.400 -0.019 0.000 2.387 43 K HA 0.162 4.482 4.320 0.000 0.000 0.197 43 K C 1.090 177.679 176.600 -0.018 0.000 1.127 43 K CA 0.588 56.865 56.287 -0.017 0.000 0.950 43 K CB 0.598 33.088 32.500 -0.016 0.000 1.017 43 K HN 0.602 nan 8.250 nan 0.000 0.519 44 E N 0.275 120.461 120.200 -0.023 0.000 2.307 44 E HA 0.284 4.634 4.350 0.000 0.000 0.192 44 E C -0.466 176.118 176.600 -0.027 0.000 0.967 44 E CA 0.373 56.758 56.400 -0.025 0.000 1.042 44 E CB 0.575 30.257 29.700 -0.029 0.000 1.126 44 E HN 0.126 nan 8.360 nan 0.000 0.484 45 A N 1.129 123.929 122.820 -0.033 0.000 2.435 45 A HA -0.220 4.100 4.320 0.000 0.000 0.686 45 A C -0.165 177.399 177.584 -0.034 0.000 0.139 45 A CA 0.284 52.300 52.037 -0.035 0.000 0.032 45 A CB -1.339 17.644 19.000 -0.027 0.000 3.974 45 A HN 0.329 nan 8.150 nan 0.000 0.548 46 I N 4.184 124.731 120.570 -0.039 0.000 2.638 46 I HA 0.187 4.357 4.170 0.000 0.000 0.286 46 I C -0.130 175.972 176.117 -0.025 0.000 1.088 46 I CA -1.327 59.952 61.300 -0.036 0.000 1.397 46 I CB 1.042 39.017 38.000 -0.043 0.000 1.414 46 I HN 0.756 nan 8.210 nan 0.000 0.566 47 P HA -0.185 nan 4.420 nan 0.000 0.215 47 P C 0.940 178.232 177.300 -0.014 0.000 1.163 47 P CA 1.590 64.681 63.100 -0.015 0.000 0.894 47 P CB 0.186 31.878 31.700 -0.013 0.000 0.791 48 R N -0.559 119.933 120.500 -0.013 0.000 1.006 48 R HA 0.382 4.722 4.340 0.000 0.000 0.064 48 R C 0.945 177.237 176.300 -0.013 0.000 0.561 48 R CA 0.692 56.786 56.100 -0.011 0.000 2.109 48 R CB -1.026 29.270 30.300 -0.008 0.000 0.629 48 R HN 0.281 nan 8.270 nan 0.000 0.779 49 G N 0.206 109.000 108.800 -0.010 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 -0.039 174.857 174.900 -0.008 0.000 1.394 49 G CA 0.322 45.415 45.100 -0.011 0.000 0.862 49 G HN 0.525 nan 8.290 nan 0.000 0.540 50 K N -1.264 119.132 120.400 -0.007 0.000 2.348 50 K HA 0.430 4.750 4.320 0.000 0.000 0.194 50 K C 0.864 177.460 176.600 -0.007 0.000 1.052 50 K CA 0.949 57.233 56.287 -0.005 0.000 1.004 50 K CB 0.216 32.715 32.500 -0.001 0.000 0.873 50 K HN 0.642 nan 8.250 nan 0.000 0.523 51 V N 2.671 122.579 119.914 -0.011 0.000 2.581 51 V HA 0.424 4.544 4.120 0.000 0.000 0.303 51 V C -0.572 175.513 176.094 -0.015 0.000 1.041 51 V CA -1.118 61.175 62.300 -0.012 0.000 0.907 51 V CB 1.406 33.220 31.823 -0.015 0.000 0.994 51 V HN 0.104 nan 8.190 nan 0.000 0.442 52 K N 2.527 122.919 120.400 -0.013 0.000 2.482 52 K HA 0.491 4.811 4.320 0.000 0.000 0.257 52 K C -0.665 175.927 176.600 -0.014 0.000 0.969 52 K CA -0.861 55.417 56.287 -0.014 0.000 0.842 52 K CB 1.958 34.451 32.500 -0.012 0.000 1.359 52 K HN 0.672 nan 8.250 nan 0.000 0.441 53 K N 0.397 120.788 120.400 -0.015 0.000 2.586 53 K HA 0.025 4.345 4.320 0.000 0.000 0.280 53 K C 0.824 177.417 176.600 -0.011 0.000 0.972 53 K CA 1.314 57.593 56.287 -0.014 0.000 1.040 53 K CB -0.765 31.726 32.500 -0.014 0.000 0.870 53 K HN 1.025 nan 8.250 nan 0.000 0.497 54 G N 1.463 110.257 108.800 -0.011 0.000 2.284 54 G HA2 -0.236 3.724 3.960 0.000 0.000 0.230 54 G HA3 -0.236 3.724 3.960 0.000 0.000 0.230 54 G C -0.168 174.727 174.900 -0.008 0.000 1.021 54 G CA 0.259 45.354 45.100 -0.008 0.000 0.619 54 G HN 0.738 nan 8.290 nan 0.000 0.510 55 D N 0.055 120.450 120.400 -0.009 0.000 2.390 55 D HA 0.379 5.019 4.640 0.000 0.000 0.236 55 D C 0.482 176.778 176.300 -0.007 0.000 1.189 55 D CA 0.774 54.769 54.000 -0.008 0.000 0.887 55 D CB 1.442 42.237 40.800 -0.009 0.000 1.198 55 D HN 0.320 nan 8.370 nan 0.000 0.444 56 V N 3.161 123.072 119.914 -0.005 0.000 2.467 56 V HA 0.176 4.296 4.120 0.000 0.000 0.260 56 V C 0.562 176.654 176.094 -0.003 0.000 0.963 56 V CA -0.315 61.982 62.300 -0.004 0.000 0.856 56 V CB 0.213 32.034 31.823 -0.003 0.000 1.087 56 V HN 0.315 nan 8.190 nan 0.000 0.467 57 L N 2.037 123.258 121.223 -0.003 0.000 2.926 57 L HA 0.711 5.051 4.340 0.000 0.000 0.183 57 L C 0.321 177.192 176.870 0.001 0.000 1.766 57 L CA -0.975 53.865 54.840 -0.001 0.000 2.062 57 L CB 0.522 42.580 42.059 -0.003 0.000 2.755 57 L HN 0.484 nan 8.230 nan 0.000 0.584 58 K N -0.627 119.776 120.400 0.004 0.000 2.509 58 K HA 0.906 5.226 4.320 0.000 0.000 0.266 58 K C -1.466 175.136 176.600 0.004 0.000 0.987 58 K CA -0.920 55.372 56.287 0.009 0.000 0.868 58 K CB 2.469 34.981 32.500 0.019 0.000 1.421 58 K HN 0.589 nan 8.250 nan 0.000 0.444 59 A N 0.404 123.225 122.820 0.002 0.000 2.588 59 A HA 0.687 5.007 4.320 0.000 0.000 0.290 59 A C -1.358 176.213 177.584 -0.023 0.000 1.136 59 A CA -0.533 51.492 52.037 -0.020 0.000 0.681 59 A CB 1.558 20.537 19.000 -0.035 0.000 1.282 59 A HN 0.923 nan 8.150 nan 0.000 0.421 60 V N -0.815 119.048 119.914 -0.084 0.000 2.448 60 V HA 0.731 4.851 4.120 0.000 0.000 0.295 60 V C -0.108 175.910 176.094 -0.127 0.000 1.025 60 V CA -0.818 61.409 62.300 -0.121 0.000 0.859 60 V CB 0.841 32.436 31.823 -0.380 0.000 0.988 60 V HN 0.822 nan 8.190 nan 0.000 0.431 61 V N 4.936 124.809 119.914 -0.070 0.000 2.655 61 V HA 0.141 4.261 4.120 0.000 0.000 0.300 61 V C 1.104 177.128 176.094 -0.116 0.000 1.044 61 V CA 0.548 62.804 62.300 -0.072 0.000 1.095 61 V CB 1.130 32.938 31.823 -0.024 0.000 0.952 61 V HN 0.875 nan 8.190 nan 0.000 0.485 62 V N 3.948 123.769 119.914 -0.154 0.000 3.371 62 V HA 0.296 4.416 4.120 0.000 0.000 0.246 62 V C 0.569 176.467 176.094 -0.327 0.000 1.303 62 V CA 0.189 62.368 62.300 -0.202 0.000 1.156 62 V CB 0.331 32.034 31.823 -0.199 0.000 0.929 62 V HN 0.838 nan 8.190 nan 0.000 0.459 63 R N 1.093 121.364 120.500 -0.381 0.000 2.797 63 R HA 0.388 4.728 4.340 0.000 0.000 0.274 63 R C -0.079 176.038 176.300 -0.304 0.000 1.652 63 R CA 0.168 55.847 56.100 -0.702 0.000 1.175 63 R CB 1.470 31.108 30.300 -1.102 0.000 1.283 63 R HN 0.404 nan 8.270 nan 0.000 0.513 64 T N -2.001 112.497 114.554 -0.093 0.000 2.828 64 T HA 0.178 4.528 4.350 0.000 0.000 0.290 64 T C 1.065 175.837 174.700 0.121 0.000 1.019 64 T CA -0.458 61.655 62.100 0.022 0.000 1.031 64 T CB 1.439 70.336 68.868 0.049 0.000 1.001 64 T HN 0.454 nan 8.240 nan 0.000 0.531 65 K N 0.068 120.516 120.400 0.081 0.000 2.243 65 K HA 0.097 4.417 4.320 0.000 0.000 0.201 65 K C 2.309 178.956 176.600 0.080 0.000 1.051 65 K CA 0.345 56.688 56.287 0.092 0.000 0.970 65 K CB -0.049 32.477 32.500 0.044 0.000 0.755 65 K HN 0.662 nan 8.250 nan 0.000 0.465 66 K N -0.330 120.104 120.400 0.056 0.000 1.973 66 K HA -0.055 4.265 4.320 0.000 0.000 0.210 66 K C 0.535 177.171 176.600 0.060 0.000 1.045 66 K CA 1.666 57.975 56.287 0.036 0.000 0.937 66 K CB -0.004 32.503 32.500 0.013 0.000 0.721 66 K HN 0.284 nan 8.250 nan 0.000 0.438 67 G N -1.141 107.720 108.800 0.102 0.000 2.331 67 G HA2 0.050 4.010 3.960 0.000 0.000 0.402 67 G HA3 0.050 4.010 3.960 0.000 0.000 0.402 67 G C -1.379 173.584 174.900 0.106 0.000 1.275 67 G CA -0.485 44.687 45.100 0.120 0.000 1.003 67 G HN 0.210 nan 8.290 nan 0.000 0.500 68 V N -0.392 119.577 119.914 0.092 0.000 3.160 68 V HA 1.073 5.193 4.120 0.000 0.000 0.310 68 V C 0.029 176.150 176.094 0.046 0.000 1.181 68 V CA -0.206 62.142 62.300 0.079 0.000 1.047 68 V CB 2.221 34.110 31.823 0.109 0.000 1.068 68 V HN 1.914 nan 8.190 nan 0.000 0.441 69 R N 0.780 121.305 120.500 0.042 0.000 3.231 69 R HA 0.746 5.086 4.340 0.000 0.000 0.279 69 R C -1.179 175.138 176.300 0.027 0.000 0.990 69 R CA -0.811 55.305 56.100 0.026 0.000 0.879 69 R CB 1.187 31.497 30.300 0.016 0.000 1.289 69 R HN 0.557 nan 8.270 nan 0.000 0.529 70 R N 0.137 120.650 120.500 0.021 0.000 4.315 70 R HA 0.455 4.795 4.340 0.000 0.000 0.197 70 R C -2.144 174.164 176.300 0.015 0.000 0.864 70 R CA -0.478 55.635 56.100 0.020 0.000 0.621 70 R CB -0.719 29.596 30.300 0.025 0.000 1.775 70 R HN 0.578 nan 8.270 nan 0.000 0.355 71 P HA -0.297 nan 4.420 nan 0.000 0.261 71 P C 0.389 177.694 177.300 0.008 0.000 0.814 71 P CA 2.374 65.481 63.100 0.011 0.000 1.087 71 P CB -0.685 31.021 31.700 0.010 0.000 0.825 72 D N -0.425 119.978 120.400 0.006 0.000 2.239 72 D HA -0.106 4.534 4.640 0.000 0.000 0.202 72 D C 1.316 177.617 176.300 0.003 0.000 0.993 72 D CA 2.034 56.036 54.000 0.003 0.000 0.874 72 D CB -1.196 39.604 40.800 0.001 0.000 0.922 72 D HN 0.844 nan 8.370 nan 0.000 0.464 73 G N -0.420 108.382 108.800 0.004 0.000 2.140 73 G HA2 -0.195 3.765 3.960 0.000 0.000 0.211 73 G HA3 -0.195 3.765 3.960 0.000 0.000 0.211 73 G C 0.070 174.970 174.900 0.001 0.000 1.013 73 G CA 0.332 45.435 45.100 0.004 0.000 0.705 73 G HN 0.951 nan 8.290 nan 0.000 0.508 74 S N -0.722 114.977 115.700 -0.002 0.000 2.480 74 S HA 0.748 5.218 4.470 0.000 0.000 0.286 74 S C 0.106 174.699 174.600 -0.011 0.000 1.180 74 S CA -0.565 57.630 58.200 -0.009 0.000 1.075 74 S CB 2.658 65.851 63.200 -0.012 0.000 0.996 74 S HN 0.993 nan 8.310 nan 0.000 0.487 75 V N 4.431 124.334 119.914 -0.018 0.000 2.439 75 V HA 0.408 4.528 4.120 0.000 0.000 0.282 75 V C 0.015 176.077 176.094 -0.053 0.000 1.039 75 V CA -0.701 61.586 62.300 -0.022 0.000 0.913 75 V CB 0.968 32.782 31.823 -0.015 0.000 0.983 75 V HN 0.895 nan 8.190 nan 0.000 0.460 76 I N 6.116 126.649 120.570 -0.062 0.000 2.330 76 I HA 0.484 4.654 4.170 0.000 0.000 0.286 76 I C 0.194 176.194 176.117 -0.196 0.000 1.025 76 I CA -0.328 60.878 61.300 -0.157 0.000 1.197 76 I CB 0.784 38.699 38.000 -0.141 0.000 1.358 76 I HN 0.642 nan 8.210 nan 0.000 0.467 77 R N 5.308 125.652 120.500 -0.260 0.000 2.832 77 R HA 0.791 5.131 4.340 0.000 0.000 0.271 77 R C -1.304 174.779 176.300 -0.363 0.000 0.996 77 R CA -0.709 55.294 56.100 -0.160 0.000 0.977 77 R CB 1.703 31.974 30.300 -0.049 0.000 1.168 77 R HN 0.207 nan 8.270 nan 0.000 0.482 78 F N -0.292 119.657 119.950 -0.000 0.000 2.661 78 F HA 0.285 4.812 4.527 0.000 0.000 0.347 78 F C -0.326 175.472 175.800 -0.002 0.000 1.086 78 F CA -1.160 56.840 58.000 0.000 0.000 1.016 78 F CB 1.271 40.272 39.000 0.002 0.000 1.368 78 F HN 0.528 nan 8.300 nan 0.000 0.505 79 D N -0.052 120.474 120.400 0.210 0.000 2.460 79 D HA 0.573 5.213 4.640 0.000 0.000 0.268 79 D C -0.069 176.284 176.300 0.089 0.000 1.153 79 D CA -0.464 53.600 54.000 0.108 0.000 0.929 79 D CB 0.803 41.643 40.800 0.067 0.000 1.015 79 D HN 0.893 nan 8.370 nan 0.000 0.502 80 G N 1.006 109.850 108.800 0.074 0.000 2.351 80 G HA2 0.103 4.063 3.960 0.000 0.000 0.353 80 G HA3 0.103 4.063 3.960 0.000 0.000 0.353 80 G C -1.852 173.054 174.900 0.009 0.000 1.358 80 G CA -1.198 43.921 45.100 0.031 0.000 0.995 80 G HN 0.273 nan 8.290 nan 0.000 0.611 81 N N 0.492 119.179 118.700 -0.021 0.000 2.442 81 N HA 0.624 5.364 4.740 0.000 0.000 0.274 81 N C 0.239 175.704 175.510 -0.075 0.000 1.002 81 N CA 0.226 53.248 53.050 -0.046 0.000 0.910 81 N CB 1.921 40.392 38.487 -0.027 0.000 1.244 81 N HN 1.026 nan 8.380 nan 0.000 0.492 82 A N 1.035 123.780 122.820 -0.126 0.000 2.286 82 A HA 0.650 4.970 4.320 0.000 0.000 0.286 82 A C -0.038 177.480 177.584 -0.111 0.000 1.097 82 A CA -0.364 51.593 52.037 -0.133 0.000 0.821 82 A CB 0.739 19.619 19.000 -0.200 0.000 1.076 82 A HN 0.733 nan 8.150 nan 0.000 0.490 83 C N -0.494 118.747 119.300 -0.098 0.000 3.307 83 C HA 0.854 5.314 4.460 0.000 0.000 0.350 83 C C -1.216 173.717 174.990 -0.095 0.000 1.549 83 C CA -0.067 58.898 59.018 -0.088 0.000 1.396 83 C CB 1.846 29.548 27.740 -0.065 0.000 1.970 83 C HN 0.903 nan 8.230 nan 0.000 0.441 84 V N 2.710 122.568 119.914 -0.092 0.000 2.781 84 V HA 0.281 4.401 4.120 0.000 0.000 0.289 84 V C -0.802 175.246 176.094 -0.075 0.000 1.275 84 V CA -0.236 62.009 62.300 -0.092 0.000 0.936 84 V CB 1.602 33.344 31.823 -0.136 0.000 1.074 84 V HN 0.747 nan 8.190 nan 0.000 0.444 85 L N 5.935 127.127 121.223 -0.051 0.000 2.417 85 L HA 0.677 5.017 4.340 0.000 0.000 0.268 85 L C -0.540 176.315 176.870 -0.024 0.000 1.158 85 L CA -0.320 54.500 54.840 -0.033 0.000 0.819 85 L CB 0.775 42.818 42.059 -0.026 0.000 1.112 85 L HN 0.514 nan 8.230 nan 0.000 0.458 86 L N 0.728 121.946 121.223 -0.009 0.000 2.455 86 L HA 0.425 4.765 4.340 0.000 0.000 0.264 86 L C -0.430 176.448 176.870 0.014 0.000 0.968 86 L CA -1.080 53.765 54.840 0.008 0.000 0.827 86 L CB 1.571 43.646 42.059 0.026 0.000 1.317 86 L HN 0.597 nan 8.230 nan 0.000 0.407 87 N N 1.908 120.618 118.700 0.016 0.000 2.374 87 N HA -0.120 4.620 4.740 0.000 0.000 0.269 87 N C 0.323 175.844 175.510 0.018 0.000 1.310 87 N CA 0.121 53.179 53.050 0.014 0.000 0.877 87 N CB 0.852 39.347 38.487 0.014 0.000 1.096 87 N HN 0.948 nan 8.380 nan 0.000 0.484 88 N N 3.826 122.534 118.700 0.014 0.000 2.055 88 N HA -0.337 4.403 4.740 0.000 0.000 0.200 88 N C 1.234 176.754 175.510 0.017 0.000 1.037 88 N CA 2.339 55.398 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 0.825 nan 8.380 nan 0.000 0.470 89 N N -0.401 118.306 118.700 0.013 0.000 2.205 89 N HA -0.097 4.643 4.740 0.000 0.000 0.186 89 N C -0.258 175.260 175.510 0.014 0.000 1.015 89 N CA 1.007 54.064 53.050 0.011 0.000 0.862 89 N CB -0.168 38.324 38.487 0.008 0.000 0.986 89 N HN 0.026 nan 8.380 nan 0.000 0.429 90 S N 1.031 116.741 115.700 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 -0.671 57.541 58.200 0.020 0.000 1.178 90 S CB 1.081 64.289 63.200 0.014 0.000 1.258 90 S HN 0.207 nan 8.310 nan 0.000 0.430 91 E N 2.043 122.268 120.200 0.042 0.000 6.437 91 E HA -0.211 4.139 4.350 0.000 0.000 0.317 91 E C -0.115 176.526 176.600 0.068 0.000 1.319 91 E CA 1.104 57.545 56.400 0.068 0.000 1.910 91 E CB -0.080 29.668 29.700 0.080 0.000 1.264 91 E HN 0.683 nan 8.360 nan 0.000 0.443 92 Q N -2.204 117.657 119.800 0.101 0.000 3.195 92 Q HA -0.103 4.237 4.340 0.000 0.000 0.038 92 Q C -2.352 173.677 176.000 0.048 0.000 1.688 92 Q CA 0.664 56.519 55.803 0.086 0.000 0.257 92 Q CB -1.246 27.531 28.738 0.065 0.000 0.583 92 Q HN 0.470 nan 8.270 nan 0.000 0.322 93 P HA -0.014 nan 4.420 nan 0.000 0.260 93 P C 0.318 177.623 177.300 0.009 0.000 1.172 93 P CA -0.041 63.061 63.100 0.002 0.000 0.760 93 P CB 0.305 31.996 31.700 -0.016 0.000 0.773 94 I N 3.493 124.065 120.570 0.004 0.000 2.212 94 I HA 0.446 4.616 4.170 0.000 0.000 0.285 94 I C 0.350 176.470 176.117 0.006 0.000 1.116 94 I CA 0.062 61.365 61.300 0.006 0.000 1.644 94 I CB -1.036 36.966 38.000 0.003 0.000 1.485 94 I HN 0.523 nan 8.210 nan 0.000 0.728 95 G N 2.279 111.087 108.800 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 -0.085 174.833 174.900 0.030 0.000 1.320 95 G CA 0.165 45.279 45.100 0.023 0.000 0.800 95 G HN 0.280 nan 8.290 nan 0.000 0.481 96 T N -1.865 112.717 114.554 0.048 0.000 3.478 96 T HA 0.328 4.678 4.350 0.000 0.000 0.223 96 T C 0.387 175.113 174.700 0.045 0.000 0.958 96 T CA -0.164 61.961 62.100 0.042 0.000 1.324 96 T CB 0.100 68.995 68.868 0.044 0.000 1.262 96 T HN 0.487 nan 8.240 nan 0.000 0.379 97 R N 1.460 122.009 120.500 0.083 0.000 2.297 97 R HA 0.596 4.936 4.340 0.000 0.000 0.308 97 R C -1.263 175.127 176.300 0.150 0.000 1.029 97 R CA -0.662 55.460 56.100 0.038 0.000 0.929 97 R CB 0.414 30.672 30.300 -0.070 0.000 1.046 97 R HN 0.335 nan 8.270 nan 0.000 0.461 98 I N 4.027 124.629 120.570 0.053 0.000 2.307 98 I HA 0.202 4.372 4.170 0.000 0.000 0.289 98 I C -0.305 175.876 176.117 0.106 0.000 1.021 98 I CA -0.560 60.813 61.300 0.123 0.000 1.224 98 I CB 0.233 38.250 38.000 0.028 0.000 1.376 98 I HN 0.321 nan 8.210 nan 0.000 0.470 99 F N 4.613 124.542 119.950 -0.035 0.000 2.412 99 F HA 0.635 5.162 4.527 -0.000 0.000 0.348 99 F C 1.198 176.978 175.800 -0.033 0.000 1.102 99 F CA -0.295 57.689 58.000 -0.027 0.000 1.196 99 F CB 0.390 39.376 39.000 -0.024 0.000 1.144 99 F HN 0.698 nan 8.300 nan 0.000 0.541 100 G N 3.142 112.011 108.800 0.114 0.000 2.756 100 G HA2 -0.075 3.885 3.960 0.000 0.000 0.678 100 G HA3 -0.075 3.885 3.960 0.000 0.000 0.678 100 G C -3.045 171.878 174.900 0.038 0.000 1.349 100 G CA -1.243 43.901 45.100 0.072 0.000 0.847 100 G HN 0.551 nan 8.290 nan 0.000 0.548 101 P HA 0.616 nan 4.420 nan 0.000 0.277 101 P C 0.392 177.710 177.300 0.031 0.000 1.271 101 P CA 0.630 63.782 63.100 0.086 0.000 0.795 101 P CB 1.514 33.335 31.700 0.201 0.000 1.101 102 V N -4.069 115.884 119.914 0.066 0.000 3.189 102 V HA 0.830 4.950 4.120 0.000 0.000 0.312 102 V C -0.588 175.576 176.094 0.118 0.000 1.452 102 V CA -0.525 61.788 62.300 0.021 0.000 1.006 102 V CB 0.981 32.799 31.823 -0.008 0.000 1.083 102 V HN 0.809 nan 8.190 nan 0.000 0.481 103 T N -1.480 113.126 114.554 0.087 0.000 2.903 103 T HA 0.532 4.882 4.350 0.000 0.000 0.299 103 T C 0.576 175.328 174.700 0.085 0.000 1.093 103 T CA -0.216 61.954 62.100 0.116 0.000 1.002 103 T CB 2.042 70.995 68.868 0.142 0.000 1.127 103 T HN 1.198 nan 8.240 nan 0.000 0.488 104 R N 0.813 121.360 120.500 0.079 0.000 2.328 104 R HA -0.019 4.321 4.340 0.000 0.000 0.207 104 R C 0.378 176.722 176.300 0.073 0.000 1.056 104 R CA 1.072 57.212 56.100 0.066 0.000 1.016 104 R CB -0.840 29.491 30.300 0.052 0.000 0.872 104 R HN 0.774 nan 8.270 nan 0.000 0.471 105 E N 0.504 120.754 120.200 0.083 0.000 2.516 105 E HA -0.016 4.334 4.350 0.000 0.000 0.199 105 E C 0.981 177.655 176.600 0.123 0.000 1.069 105 E CA 0.307 56.761 56.400 0.089 0.000 0.876 105 E CB 0.019 29.773 29.700 0.090 0.000 0.843 105 E HN 0.132 nan 8.360 nan 0.000 0.530 106 L N 0.041 121.345 121.223 0.134 0.000 2.616 106 L HA 0.144 4.484 4.340 0.000 0.000 0.229 106 L C 1.706 178.689 176.870 0.189 0.000 1.110 106 L CA 0.429 55.396 54.840 0.212 0.000 0.884 106 L CB 0.097 42.233 42.059 0.129 0.000 1.115 106 L HN -0.030 nan 8.230 nan 0.000 0.481 107 R N -0.201 120.367 120.500 0.114 0.000 2.366 107 R HA 0.002 4.342 4.340 0.000 0.000 0.201 107 R C 0.543 176.883 176.300 0.068 0.000 1.057 107 R CA 0.766 56.916 56.100 0.084 0.000 1.086 107 R CB -0.662 29.672 30.300 0.057 0.000 0.914 107 R HN 0.392 nan 8.270 nan 0.000 0.476 108 S N 0.592 116.336 115.700 0.073 0.000 4.053 108 S HA 0.067 4.537 4.470 0.000 0.000 0.184 108 S C -0.071 174.516 174.600 -0.023 0.000 1.324 108 S CA -0.088 58.115 58.200 0.006 0.000 0.956 108 S CB -0.108 63.067 63.200 -0.041 0.000 1.503 108 S HN 0.527 nan 8.310 nan 0.000 0.440 109 E N 1.782 121.989 120.200 0.012 0.000 4.239 109 E HA -0.375 3.975 4.350 0.000 0.000 0.203 109 E C 1.177 177.784 176.600 0.012 0.000 1.320 109 E CA 2.412 58.817 56.400 0.009 0.000 2.188 109 E CB -1.162 28.530 29.700 -0.012 0.000 1.910 109 E HN 0.696 nan 8.360 nan 0.000 0.267 110 K N 0.789 121.153 120.400 -0.060 0.000 2.589 110 K HA -0.106 4.214 4.320 0.000 0.000 0.195 110 K C 1.602 178.211 176.600 0.015 0.000 1.042 110 K CA 1.581 57.818 56.287 -0.085 0.000 0.940 110 K CB -0.353 32.023 32.500 -0.206 0.000 0.776 110 K HN 0.449 nan 8.250 nan 0.000 0.487 111 F N -0.418 119.535 119.950 0.005 0.000 2.747 111 F HA 0.121 4.648 4.527 0.000 0.000 0.305 111 F C 1.926 177.729 175.800 0.005 0.000 1.065 111 F CA -0.665 57.338 58.000 0.005 0.000 1.230 111 F CB 0.059 39.062 39.000 0.005 0.000 1.027 111 F HN -0.255 nan 8.300 nan 0.000 0.607 112 M N 0.962 120.681 119.600 0.199 0.000 2.270 112 M HA -0.429 4.051 4.480 0.000 0.000 0.246 112 M C 2.003 178.349 176.300 0.076 0.000 1.040 112 M CA 2.000 57.364 55.300 0.108 0.000 1.037 112 M CB -1.301 31.342 32.600 0.071 0.000 1.369 112 M HN 0.043 nan 8.290 nan 0.000 0.402 113 K N 0.215 120.661 120.400 0.076 0.000 2.144 113 K HA -0.171 4.149 4.320 0.000 0.000 0.209 113 K C 1.713 178.329 176.600 0.027 0.000 1.047 113 K CA 1.812 58.127 56.287 0.046 0.000 0.927 113 K CB -0.523 32.006 32.500 0.049 0.000 0.716 113 K HN 0.587 nan 8.250 nan 0.000 0.454 114 I N 0.046 120.628 120.570 0.021 0.000 2.235 114 I HA -0.160 4.010 4.170 0.000 0.000 0.241 114 I C 1.823 177.937 176.117 -0.005 0.000 1.085 114 I CA 1.286 62.577 61.300 -0.015 0.000 1.378 114 I CB -0.177 37.775 38.000 -0.080 0.000 1.076 114 I HN 0.254 nan 8.210 nan 0.000 0.415 115 I N 0.672 121.252 120.570 0.016 0.000 2.335 115 I HA -0.230 3.940 4.170 0.000 0.000 0.251 115 I C 2.568 178.693 176.117 0.014 0.000 1.129 115 I CA 1.854 63.166 61.300 0.020 0.000 1.402 115 I CB -1.533 36.492 38.000 0.041 0.000 1.069 115 I HN 0.294 nan 8.210 nan 0.000 0.424 116 S N 1.521 117.231 115.700 0.015 0.000 2.400 116 S HA -0.070 4.400 4.470 0.000 0.000 0.232 116 S C 1.126 175.723 174.600 -0.004 0.000 1.025 116 S CA 0.495 58.700 58.200 0.008 0.000 0.993 116 S CB -1.378 61.829 63.200 0.011 0.000 0.808 116 S HN 0.477 nan 8.310 nan 0.000 0.478 117 L N 2.368 123.586 121.223 -0.008 0.000 2.600 117 L HA 0.272 4.612 4.340 0.000 0.000 0.278 117 L C 1.649 178.498 176.870 -0.034 0.000 1.139 117 L CA 0.049 54.875 54.840 -0.024 0.000 0.933 117 L CB 0.022 42.067 42.059 -0.023 0.000 1.266 117 L HN 0.357 nan 8.230 nan 0.000 0.471 118 A N 4.355 127.150 122.820 -0.042 0.000 2.161 118 A HA -0.282 4.038 4.320 0.000 0.000 0.227 118 A C -0.287 177.270 177.584 -0.045 0.000 1.405 118 A CA 2.366 54.374 52.037 -0.048 0.000 0.717 118 A CB -1.852 17.108 19.000 -0.067 0.000 0.835 118 A HN 0.749 nan 8.150 nan 0.000 0.539 119 P HA 0.099 nan 4.420 nan 0.000 0.210 119 P C 0.838 178.138 177.300 -0.000 0.000 1.192 119 P CA 1.168 64.252 63.100 -0.028 0.000 0.913 119 P CB 0.159 31.847 31.700 -0.020 0.000 0.774 120 E N -2.919 117.291 120.200 0.018 0.000 2.415 120 E HA 0.326 4.676 4.350 0.000 0.000 0.271 120 E C -0.880 175.747 176.600 0.045 0.000 1.094 120 E CA -0.864 55.555 56.400 0.032 0.000 0.881 120 E CB 1.601 31.329 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 0.078 0.000 1.184 121 V HN 0.000 nan 8.190 nan 0.000 0.556