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 1rfb_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGQFFREIEN LKEYFNASSP DVAKGGPLFS EILKNWKDES DKKIIQSQIV DATA SEQUENCE SFYFKLFENL KDNQVIQRSM DIIKQDMFQK FLNGSSEKLE DFKKLIQIPV DATA SEQUENCE DDLQIQRKAI NELIKVMND 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.012 176.000 0.020 0.000 1.003 1 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 1 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 2 G N 1.407 110.213 108.800 0.010 0.000 4.804 2 G HA2 0.187 4.146 3.960 -0.003 0.000 0.310 2 G HA3 0.187 4.146 3.960 -0.003 0.000 0.310 2 G C 0.707 175.641 174.900 0.057 0.000 1.389 2 G CA -0.092 45.004 45.100 -0.007 0.000 1.106 2 G HN 0.631 nan 8.290 nan 0.000 0.595 3 Q N -0.054 119.827 119.800 0.135 0.000 1.928 3 Q HA -0.282 4.057 4.340 -0.003 0.000 0.223 3 Q C 1.056 177.283 176.000 0.378 0.000 1.042 3 Q CA 1.339 57.278 55.803 0.228 0.000 0.892 3 Q CB -0.537 28.302 28.738 0.168 0.000 1.001 3 Q HN 0.267 nan 8.270 nan 0.000 0.419 4 F N 0.896 120.901 119.950 0.091 0.000 2.772 4 F HA 0.057 4.583 4.527 -0.002 0.000 0.302 4 F C 1.427 177.297 175.800 0.118 0.000 1.225 4 F CA -1.388 56.654 58.000 0.069 0.000 1.429 4 F CB -0.861 38.155 39.000 0.027 0.000 1.104 4 F HN 0.208 nan 8.300 nan 0.000 0.550 5 F N 2.309 122.322 119.950 0.104 0.000 2.397 5 F HA -0.408 4.118 4.527 -0.002 0.000 0.308 5 F C 2.317 178.107 175.800 -0.018 0.000 1.335 5 F CA 2.495 60.516 58.000 0.034 0.000 1.282 5 F CB -0.920 38.093 39.000 0.023 0.000 0.881 5 F HN 0.124 nan 8.300 nan 0.000 0.606 6 R N 0.651 120.901 120.500 -0.416 0.000 2.200 6 R HA -0.092 4.246 4.340 -0.003 0.000 0.234 6 R C 1.824 177.935 176.300 -0.314 0.000 1.127 6 R CA 1.933 57.661 56.100 -0.620 0.000 0.989 6 R CB -1.035 28.573 30.300 -1.155 0.000 0.869 6 R HN 0.675 nan 8.270 nan 0.000 0.459 7 E N -0.429 119.621 120.200 -0.250 0.000 2.244 7 E HA 0.063 4.411 4.350 -0.003 0.000 0.196 7 E C 1.466 177.971 176.600 -0.158 0.000 0.939 7 E CA 0.343 56.619 56.400 -0.207 0.000 0.884 7 E CB 0.062 29.626 29.700 -0.226 0.000 0.850 7 E HN 0.253 nan 8.360 nan 0.000 0.481 8 I N 1.877 122.363 120.570 -0.140 0.000 2.339 8 I HA -0.116 4.052 4.170 -0.003 0.000 0.245 8 I C 1.643 177.700 176.117 -0.099 0.000 1.096 8 I CA 1.510 62.747 61.300 -0.104 0.000 1.408 8 I CB 0.002 37.973 38.000 -0.047 0.000 1.092 8 I HN -0.069 nan 8.210 nan 0.000 0.423 9 E N 0.728 120.902 120.200 -0.043 0.000 2.153 9 E HA -0.254 4.095 4.350 -0.003 0.000 0.194 9 E C 1.973 178.521 176.600 -0.087 0.000 0.988 9 E CA 1.242 57.619 56.400 -0.038 0.000 0.811 9 E CB -0.628 29.104 29.700 0.053 0.000 0.746 9 E HN 0.666 nan 8.360 nan 0.000 0.466 10 N N 1.376 120.025 118.700 -0.084 0.000 2.069 10 N HA -0.239 4.500 4.740 -0.003 0.000 0.196 10 N C 1.590 177.019 175.510 -0.135 0.000 1.024 10 N CA 1.166 54.153 53.050 -0.105 0.000 0.869 10 N CB -0.165 38.247 38.487 -0.125 0.000 1.035 10 N HN 0.225 nan 8.380 nan 0.000 0.434 11 L N 0.268 121.404 121.223 -0.146 0.000 2.599 11 L HA 0.076 4.415 4.340 -0.003 0.000 0.230 11 L C 1.775 178.486 176.870 -0.265 0.000 1.141 11 L CA 0.082 54.840 54.840 -0.136 0.000 0.877 11 L CB -0.131 41.933 42.059 0.009 0.000 1.009 11 L HN 0.092 nan 8.230 nan 0.000 0.447 12 K N 0.267 120.454 120.400 -0.353 0.000 2.286 12 K HA -0.199 4.119 4.320 -0.003 0.000 0.203 12 K C 1.749 178.141 176.600 -0.347 0.000 1.045 12 K CA 0.893 56.814 56.287 -0.611 0.000 0.935 12 K CB -0.097 32.200 32.500 -0.340 0.000 0.737 12 K HN 0.249 nan 8.250 nan 0.000 0.460 13 E N -0.295 119.788 120.200 -0.195 0.000 2.347 13 E HA -0.123 4.225 4.350 -0.003 0.000 0.196 13 E C 1.442 177.981 176.600 -0.100 0.000 1.008 13 E CA 0.441 56.770 56.400 -0.120 0.000 0.852 13 E CB 0.009 29.618 29.700 -0.151 0.000 0.783 13 E HN 0.290 nan 8.360 nan 0.000 0.505 14 Y N 0.053 120.265 120.300 -0.147 0.000 2.314 14 Y HA -0.193 4.356 4.550 -0.003 0.000 0.293 14 Y C 1.906 177.817 175.900 0.018 0.000 1.129 14 Y CA 1.098 59.145 58.100 -0.088 0.000 1.201 14 Y CB -0.308 38.080 38.460 -0.119 0.000 0.999 14 Y HN 0.124 nan 8.280 nan 0.000 0.541 15 F N -2.121 117.926 119.950 0.162 0.000 2.530 15 F HA 0.154 4.679 4.527 -0.003 0.000 0.292 15 F C 1.777 177.626 175.800 0.081 0.000 1.109 15 F CA 0.439 58.506 58.000 0.113 0.000 1.450 15 F CB -1.489 37.576 39.000 0.109 0.000 1.114 15 F HN -0.115 nan 8.300 nan 0.000 0.560 16 N N 0.772 119.679 118.700 0.345 0.000 2.309 16 N HA 0.163 4.902 4.740 -0.003 0.000 0.182 16 N C 0.462 176.052 175.510 0.133 0.000 1.018 16 N CA 1.100 54.277 53.050 0.211 0.000 0.876 16 N CB -0.065 38.514 38.487 0.153 0.000 0.972 16 N HN 0.526 nan 8.380 nan 0.000 0.434 17 A N -0.897 121.997 122.820 0.124 0.000 2.443 17 A HA -0.192 4.126 4.320 -0.003 0.000 0.686 17 A C 0.606 178.220 177.584 0.049 0.000 0.144 17 A CA 0.537 52.632 52.037 0.097 0.000 0.033 17 A CB -1.886 17.176 19.000 0.104 0.000 3.972 17 A HN 0.577 nan 8.150 nan 0.000 0.548 18 S N 0.421 116.145 115.700 0.041 0.000 3.297 18 S HA 0.054 4.523 4.470 -0.003 0.000 0.217 18 S C 0.987 175.592 174.600 0.008 0.000 0.523 18 S CA 2.091 60.304 58.200 0.021 0.000 1.359 18 S CB -1.615 61.602 63.200 0.028 0.000 0.749 18 S HN 2.737 nan 8.310 nan 0.000 0.320 19 S N 0.163 115.860 115.700 -0.005 0.000 4.148 19 S HA -0.043 4.426 4.470 -0.003 0.000 0.630 19 S C -2.910 171.688 174.600 -0.003 0.000 1.803 19 S CA 0.156 58.351 58.200 -0.008 0.000 3.830 19 S CB -0.855 62.343 63.200 -0.003 0.000 0.237 19 S HN 0.605 nan 8.310 nan 0.000 0.574 20 P HA 0.385 nan 4.420 nan 0.000 0.412 20 P C -1.374 175.933 177.300 0.011 0.000 1.469 20 P CA 0.028 63.132 63.100 0.006 0.000 1.693 20 P CB 0.091 31.792 31.700 0.001 0.000 1.883 21 D N 1.063 121.471 120.400 0.014 0.000 2.400 21 D HA 0.038 4.676 4.640 -0.003 0.000 0.238 21 D C 0.078 176.388 176.300 0.016 0.000 1.157 21 D CA 0.027 54.035 54.000 0.013 0.000 0.889 21 D CB 1.334 42.141 40.800 0.011 0.000 1.199 21 D HN -0.049 nan 8.370 nan 0.000 0.436 22 V N 2.508 122.431 119.914 0.015 0.000 2.572 22 V HA 0.376 4.495 4.120 -0.003 0.000 0.291 22 V C 0.428 176.530 176.094 0.014 0.000 1.039 22 V CA -0.314 61.997 62.300 0.018 0.000 1.055 22 V CB 0.372 32.206 31.823 0.017 0.000 0.969 22 V HN 0.695 nan 8.190 nan 0.000 0.482 23 A N 5.474 128.303 122.820 0.015 0.000 3.132 23 A HA 0.004 4.323 4.320 -0.003 0.000 0.288 23 A C 1.387 178.968 177.584 -0.005 0.000 1.959 23 A CA 0.700 52.736 52.037 -0.001 0.000 1.374 23 A CB -0.758 18.233 19.000 -0.016 0.000 0.918 23 A HN 0.969 nan 8.150 nan 0.000 0.594 24 K N 1.739 122.139 120.400 0.001 0.000 2.444 24 K HA 0.002 4.321 4.320 -0.003 0.000 0.193 24 K C 0.973 177.573 176.600 -0.000 0.000 1.024 24 K CA 0.595 56.883 56.287 0.003 0.000 1.077 24 K CB 0.167 32.671 32.500 0.007 0.000 0.833 24 K HN 0.633 nan 8.250 nan 0.000 0.517 25 G N 0.661 109.457 108.800 -0.007 0.000 2.977 25 G HA2 0.434 4.392 3.960 -0.003 0.000 0.306 25 G HA3 0.434 4.392 3.960 -0.003 0.000 0.306 25 G C -0.206 174.686 174.900 -0.013 0.000 0.885 25 G CA 0.157 45.253 45.100 -0.007 0.000 1.649 25 G HN 0.277 nan 8.290 nan 0.000 0.514 26 G N 2.855 111.653 108.800 -0.004 0.000 3.225 26 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.686 26 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.686 26 G C -1.903 172.999 174.900 0.003 0.000 1.105 26 G CA -0.753 44.347 45.100 0.000 0.000 0.831 26 G HN 0.339 nan 8.290 nan 0.000 0.578 27 P HA 0.228 nan 4.420 nan 0.000 0.259 27 P C 1.976 179.308 177.300 0.052 0.000 1.480 27 P CA -0.454 62.665 63.100 0.031 0.000 0.842 27 P CB 0.136 31.856 31.700 0.034 0.000 1.513 28 L N -0.588 120.671 121.223 0.060 0.000 2.002 28 L HA -0.247 4.091 4.340 -0.003 0.000 0.242 28 L C 1.812 178.864 176.870 0.304 0.000 1.095 28 L CA 1.731 56.658 54.840 0.145 0.000 0.834 28 L CB -0.849 41.222 42.059 0.020 0.000 0.918 28 L HN 0.024 nan 8.230 nan 0.000 0.438 29 F N -0.765 119.157 119.950 -0.047 0.000 2.699 29 F HA -0.065 4.461 4.527 -0.002 0.000 0.298 29 F C 2.664 178.414 175.800 -0.083 0.000 1.154 29 F CA 0.907 58.855 58.000 -0.087 0.000 1.457 29 F CB -1.448 37.509 39.000 -0.072 0.000 1.106 29 F HN 0.168 nan 8.300 nan 0.000 0.585 30 S N -0.332 115.453 115.700 0.142 0.000 2.371 30 S HA -0.152 4.317 4.470 -0.003 0.000 0.224 30 S C 2.138 176.770 174.600 0.052 0.000 1.029 30 S CA 1.103 59.350 58.200 0.079 0.000 0.978 30 S CB -0.169 63.071 63.200 0.066 0.000 0.833 30 S HN 0.438 nan 8.310 nan 0.000 0.466 31 E N -0.044 120.191 120.200 0.058 0.000 2.107 31 E HA -0.097 4.251 4.350 -0.003 0.000 0.191 31 E C 1.805 178.378 176.600 -0.044 0.000 0.982 31 E CA 0.964 57.389 56.400 0.041 0.000 0.809 31 E CB -0.095 29.637 29.700 0.053 0.000 0.756 31 E HN 0.440 nan 8.360 nan 0.000 0.459 32 I N 1.517 122.011 120.570 -0.128 0.000 2.054 32 I HA -0.278 3.890 4.170 -0.003 0.000 0.231 32 I C 1.980 177.571 176.117 -0.876 0.000 1.052 32 I CA 0.871 61.904 61.300 -0.446 0.000 1.320 32 I CB -1.002 36.648 38.000 -0.583 0.000 1.063 32 I HN 0.202 nan 8.210 nan 0.000 0.393 33 L N 1.549 122.385 121.223 -0.646 0.000 2.962 33 L HA -0.119 4.219 4.340 -0.003 0.000 0.263 33 L C 1.781 178.592 176.870 -0.098 0.000 1.152 33 L CA 0.813 55.319 54.840 -0.557 0.000 0.954 33 L CB -1.675 40.240 42.059 -0.240 0.000 1.213 33 L HN 0.298 nan 8.230 nan 0.000 0.422 34 K N 0.889 121.297 120.400 0.014 0.000 1.975 34 K HA -0.132 4.187 4.320 -0.003 0.000 0.224 34 K C 1.504 178.385 176.600 0.470 0.000 1.038 34 K CA 1.739 58.220 56.287 0.324 0.000 1.009 34 K CB 0.019 32.740 32.500 0.367 0.000 0.750 34 K HN 0.182 nan 8.250 nan 0.000 0.445 35 N N 0.031 119.079 118.700 0.581 0.000 2.336 35 N HA -0.015 4.723 4.740 -0.003 0.000 0.189 35 N C 1.004 176.557 175.510 0.072 0.000 1.113 35 N CA -0.019 53.154 53.050 0.204 0.000 0.858 35 N CB 0.058 38.546 38.487 0.001 0.000 0.970 35 N HN 0.326 nan 8.380 nan 0.000 0.471 36 W N 2.053 123.347 121.300 -0.010 0.000 2.262 36 W HA -0.328 4.331 4.660 -0.002 0.000 0.349 36 W C 2.040 178.550 176.519 -0.015 0.000 1.437 36 W CA 1.415 58.750 57.345 -0.017 0.000 1.392 36 W CB -0.418 29.029 29.460 -0.021 0.000 1.078 36 W HN 0.114 nan 8.180 nan 0.000 0.470 37 K N 1.407 121.859 120.400 0.087 0.000 2.555 37 K HA -0.144 4.175 4.320 -0.003 0.000 0.193 37 K C 0.993 177.561 176.600 -0.054 0.000 1.032 37 K CA 1.432 57.727 56.287 0.014 0.000 1.004 37 K CB -0.644 31.887 32.500 0.053 0.000 0.804 37 K HN 0.023 nan 8.250 nan 0.000 0.496 38 D N 1.802 122.144 120.400 -0.097 0.000 5.591 38 D HA -0.268 4.370 4.640 -0.003 0.000 0.357 38 D C -0.093 176.158 176.300 -0.081 0.000 1.674 38 D CA 2.345 56.280 54.000 -0.108 0.000 1.017 38 D CB -0.017 40.667 40.800 -0.192 0.000 0.725 38 D HN 0.785 nan 8.370 nan 0.000 0.843 39 E N -2.341 117.805 120.200 -0.090 0.000 2.367 39 E HA 0.499 4.847 4.350 -0.003 0.000 0.292 39 E C -0.461 176.105 176.600 -0.057 0.000 0.900 39 E CA -0.350 56.011 56.400 -0.065 0.000 0.807 39 E CB 1.398 31.057 29.700 -0.069 0.000 1.337 39 E HN -0.214 nan 8.360 nan 0.000 0.394 40 S N 2.804 118.480 115.700 -0.040 0.000 3.249 40 S HA -0.207 4.261 4.470 -0.003 0.000 0.251 40 S C 0.113 174.693 174.600 -0.032 0.000 0.469 40 S CA 1.787 59.969 58.200 -0.030 0.000 1.329 40 S CB -0.918 62.268 63.200 -0.023 0.000 0.680 40 S HN 0.705 nan 8.310 nan 0.000 0.282 41 D N -1.771 118.605 120.400 -0.040 0.000 2.865 41 D HA 0.147 4.785 4.640 -0.003 0.000 0.347 41 D C 0.461 176.736 176.300 -0.043 0.000 1.498 41 D CA -0.516 53.460 54.000 -0.040 0.000 0.787 41 D CB 0.040 40.814 40.800 -0.043 0.000 1.190 41 D HN 0.183 nan 8.370 nan 0.000 0.445 42 K N 1.830 122.209 120.400 -0.036 0.000 1.987 42 K HA -0.121 4.197 4.320 -0.003 0.000 0.222 42 K C 1.758 178.350 176.600 -0.013 0.000 1.029 42 K CA 1.567 57.839 56.287 -0.026 0.000 1.011 42 K CB -0.580 31.915 32.500 -0.009 0.000 0.769 42 K HN 0.135 nan 8.250 nan 0.000 0.444 43 K N 1.095 121.488 120.400 -0.012 0.000 4.168 43 K HA -0.424 3.894 4.320 -0.003 0.000 0.344 43 K C 1.526 178.118 176.600 -0.014 0.000 0.700 43 K CA 2.802 59.078 56.287 -0.018 0.000 1.228 43 K CB -2.413 30.067 32.500 -0.034 0.000 1.018 43 K HN 0.509 nan 8.250 nan 0.000 0.714 44 I N -0.662 119.899 120.570 -0.015 0.000 4.181 44 I HA -0.456 3.712 4.170 -0.003 0.000 0.124 44 I C 2.449 178.567 176.117 0.002 0.000 0.717 44 I CA 2.486 63.779 61.300 -0.011 0.000 0.854 44 I CB -1.082 36.923 38.000 0.008 0.000 0.676 44 I HN 0.447 nan 8.210 nan 0.000 0.262 45 I N 0.738 121.337 120.570 0.048 0.000 2.091 45 I HA -0.396 3.772 4.170 -0.003 0.000 0.240 45 I C 3.073 179.196 176.117 0.010 0.000 1.046 45 I CA 2.480 63.812 61.300 0.055 0.000 1.306 45 I CB -0.717 37.405 38.000 0.204 0.000 1.018 45 I HN 0.523 nan 8.210 nan 0.000 0.404 46 Q N 0.033 119.858 119.800 0.042 0.000 2.156 46 Q HA -0.266 4.073 4.340 -0.003 0.000 0.211 46 Q C 2.315 178.320 176.000 0.007 0.000 0.995 46 Q CA 2.202 58.019 55.803 0.024 0.000 0.877 46 Q CB -0.447 28.321 28.738 0.050 0.000 0.920 46 Q HN 0.511 nan 8.270 nan 0.000 0.416 47 S N 0.658 116.358 115.700 -0.001 0.000 2.368 47 S HA -0.194 4.275 4.470 -0.003 0.000 0.224 47 S C 1.908 176.542 174.600 0.058 0.000 1.029 47 S CA 1.502 59.704 58.200 0.004 0.000 0.988 47 S CB -0.142 62.964 63.200 -0.156 0.000 0.838 47 S HN 0.324 nan 8.310 nan 0.000 0.462 48 Q N 0.963 120.756 119.800 -0.012 0.000 2.212 48 Q HA 0.171 4.509 4.340 -0.003 0.000 0.199 48 Q C 1.896 177.834 176.000 -0.103 0.000 0.950 48 Q CA 0.771 56.560 55.803 -0.023 0.000 0.863 48 Q CB -0.421 28.299 28.738 -0.031 0.000 0.944 48 Q HN 0.488 nan 8.270 nan 0.000 0.465 49 I N -0.491 119.965 120.570 -0.189 0.000 2.248 49 I HA -0.219 3.949 4.170 -0.003 0.000 0.248 49 I C 1.507 177.291 176.117 -0.556 0.000 1.107 49 I CA 1.035 62.110 61.300 -0.376 0.000 1.373 49 I CB 0.022 37.788 38.000 -0.391 0.000 1.055 49 I HN 0.099 nan 8.210 nan 0.000 0.418 50 V N -0.179 119.516 119.914 -0.364 0.000 3.141 50 V HA -0.135 3.983 4.120 -0.003 0.000 0.265 50 V C 2.244 178.083 176.094 -0.425 0.000 1.126 50 V CA 1.662 63.763 62.300 -0.331 0.000 1.141 50 V CB -0.349 31.341 31.823 -0.221 0.000 0.743 50 V HN 0.437 nan 8.190 nan 0.000 0.492 51 S N -0.581 115.034 115.700 -0.143 0.000 2.404 51 S HA 0.027 4.495 4.470 -0.003 0.000 0.223 51 S C 1.629 176.355 174.600 0.211 0.000 1.040 51 S CA 0.581 58.828 58.200 0.080 0.000 0.957 51 S CB -0.176 63.118 63.200 0.158 0.000 0.826 51 S HN 0.593 nan 8.310 nan 0.000 0.491 52 F N 1.325 121.241 119.950 -0.055 0.000 2.416 52 F HA 0.158 4.683 4.527 -0.003 0.000 0.296 52 F C 1.601 177.412 175.800 0.018 0.000 1.099 52 F CA 0.252 58.242 58.000 -0.017 0.000 1.427 52 F CB -0.477 38.496 39.000 -0.046 0.000 1.079 52 F HN 0.117 nan 8.300 nan 0.000 0.536 53 Y N -0.857 119.217 120.300 -0.378 0.000 2.224 53 Y HA -0.214 4.335 4.550 -0.003 0.000 0.289 53 Y C 2.383 177.974 175.900 -0.515 0.000 1.146 53 Y CA 0.911 58.658 58.100 -0.589 0.000 1.182 53 Y CB -1.359 36.842 38.460 -0.432 0.000 0.983 53 Y HN 0.022 nan 8.280 nan 0.000 0.524 54 F N 0.092 119.857 119.950 -0.307 0.000 2.269 54 F HA -0.121 4.404 4.527 -0.003 0.000 0.301 54 F C 2.097 177.901 175.800 0.007 0.000 1.082 54 F CA 1.253 59.129 58.000 -0.206 0.000 1.360 54 F CB -0.407 38.406 39.000 -0.311 0.000 1.041 54 F HN -0.024 nan 8.300 nan 0.000 0.512 55 K N -0.610 119.871 120.400 0.134 0.000 2.358 55 K HA 0.070 4.388 4.320 -0.003 0.000 0.197 55 K C 1.871 178.451 176.600 -0.034 0.000 1.025 55 K CA -0.108 56.303 56.287 0.205 0.000 1.104 55 K CB 0.324 33.126 32.500 0.502 0.000 0.855 55 K HN 0.109 nan 8.250 nan 0.000 0.531 56 L N 0.130 121.078 121.223 -0.459 0.000 2.049 56 L HA -0.012 4.326 4.340 -0.003 0.000 0.203 56 L C 1.318 178.123 176.870 -0.109 0.000 1.074 56 L CA 1.812 56.289 54.840 -0.604 0.000 0.749 56 L CB -0.348 41.134 42.059 -0.962 0.000 0.907 56 L HN 0.145 nan 8.230 nan 0.000 0.439 57 F N 0.325 120.258 119.950 -0.029 0.000 2.416 57 F HA -0.004 4.522 4.527 -0.002 0.000 0.296 57 F C 2.575 178.391 175.800 0.027 0.000 1.099 57 F CA 0.311 58.324 58.000 0.022 0.000 1.427 57 F CB -0.818 38.206 39.000 0.040 0.000 1.079 57 F HN 0.218 nan 8.300 nan 0.000 0.536 58 E N 0.474 120.781 120.200 0.179 0.000 2.072 58 E HA -0.180 4.168 4.350 -0.003 0.000 0.191 58 E C 1.953 178.624 176.600 0.118 0.000 0.985 58 E CA 1.066 57.543 56.400 0.129 0.000 0.801 58 E CB -0.108 29.661 29.700 0.116 0.000 0.750 58 E HN 0.374 nan 8.360 nan 0.000 0.452 59 N N 0.023 118.801 118.700 0.130 0.000 2.270 59 N HA -0.087 4.651 4.740 -0.003 0.000 0.181 59 N C 0.698 176.276 175.510 0.114 0.000 1.016 59 N CA 0.396 53.521 53.050 0.125 0.000 0.870 59 N CB 0.168 38.752 38.487 0.162 0.000 0.979 59 N HN 0.194 nan 8.380 nan 0.000 0.431 60 L N 2.301 123.605 121.223 0.135 0.000 2.862 60 L HA 0.101 4.440 4.340 -0.003 0.000 0.240 60 L C 1.207 178.126 176.870 0.081 0.000 1.283 60 L CA 0.358 55.272 54.840 0.123 0.000 1.117 60 L CB -0.482 41.689 42.059 0.186 0.000 1.444 60 L HN 0.063 nan 8.230 nan 0.000 0.456 61 K N 0.614 121.050 120.400 0.059 0.000 2.455 61 K HA -0.214 4.105 4.320 -0.003 0.000 0.200 61 K C 0.537 177.138 176.600 0.002 0.000 1.045 61 K CA 1.284 57.589 56.287 0.029 0.000 0.932 61 K CB -0.530 31.987 32.500 0.027 0.000 0.754 61 K HN 0.575 nan 8.250 nan 0.000 0.486 62 D N 1.472 121.868 120.400 -0.007 0.000 3.176 62 D HA -0.200 4.439 4.640 -0.003 0.000 0.220 62 D C 0.707 176.968 176.300 -0.065 0.000 1.015 62 D CA 0.527 54.505 54.000 -0.036 0.000 1.674 62 D CB -1.143 39.629 40.800 -0.048 0.000 1.183 62 D HN 0.281 nan 8.370 nan 0.000 0.484 63 N N 0.410 119.081 118.700 -0.048 0.000 2.357 63 N HA -0.449 4.290 4.740 -0.003 0.000 0.198 63 N C 1.189 176.659 175.510 -0.066 0.000 0.901 63 N CA 1.864 54.886 53.050 -0.047 0.000 0.951 63 N CB 0.016 38.484 38.487 -0.032 0.000 1.060 63 N HN 0.537 nan 8.380 nan 0.000 0.717 64 Q N -0.602 119.148 119.800 -0.084 0.000 2.462 64 Q HA 0.042 4.380 4.340 -0.003 0.000 0.224 64 Q C 2.354 178.259 176.000 -0.158 0.000 0.911 64 Q CA 0.523 56.268 55.803 -0.097 0.000 0.925 64 Q CB 0.268 28.958 28.738 -0.079 0.000 1.063 64 Q HN 0.279 nan 8.270 nan 0.000 0.572 65 V N 1.334 121.123 119.914 -0.209 0.000 2.215 65 V HA -0.277 3.841 4.120 -0.003 0.000 0.249 65 V C 2.091 177.889 176.094 -0.493 0.000 1.054 65 V CA 2.222 64.287 62.300 -0.392 0.000 1.012 65 V CB -0.489 31.144 31.823 -0.316 0.000 0.639 65 V HN 0.273 nan 8.190 nan 0.000 0.448 66 I N -2.575 117.799 120.570 -0.327 0.000 4.398 66 I HA 0.068 4.237 4.170 -0.003 0.000 0.310 66 I C 2.116 178.125 176.117 -0.180 0.000 1.232 66 I CA 0.420 61.559 61.300 -0.267 0.000 1.312 66 I CB -0.313 37.556 38.000 -0.218 0.000 1.347 66 I HN 0.229 nan 8.210 nan 0.000 0.454 67 Q N 2.161 121.876 119.800 -0.142 0.000 2.266 67 Q HA -0.345 3.994 4.340 -0.003 0.000 0.222 67 Q C 2.217 178.156 176.000 -0.102 0.000 1.078 67 Q CA 2.374 58.119 55.803 -0.097 0.000 0.964 67 Q CB -0.499 28.202 28.738 -0.062 0.000 1.094 67 Q HN 0.206 nan 8.270 nan 0.000 0.465 68 R N -0.684 119.759 120.500 -0.096 0.000 2.127 68 R HA -0.037 4.302 4.340 -0.003 0.000 0.238 68 R C 2.045 178.289 176.300 -0.093 0.000 1.134 68 R CA 1.611 57.664 56.100 -0.078 0.000 0.975 68 R CB -0.383 29.877 30.300 -0.066 0.000 0.865 68 R HN 0.374 nan 8.270 nan 0.000 0.447 69 S N 0.482 116.101 115.700 -0.136 0.000 2.524 69 S HA -0.002 4.466 4.470 -0.003 0.000 0.216 69 S C 1.769 176.197 174.600 -0.286 0.000 0.987 69 S CA 0.453 58.556 58.200 -0.162 0.000 0.909 69 S CB 0.155 63.264 63.200 -0.152 0.000 0.781 69 S HN 0.424 nan 8.310 nan 0.000 0.521 70 M N 0.949 120.307 119.600 -0.403 0.000 2.200 70 M HA 0.029 4.507 4.480 -0.003 0.000 0.265 70 M C 0.956 177.025 176.300 -0.384 0.000 1.066 70 M CA 1.560 56.331 55.300 -0.881 0.000 1.127 70 M CB -0.588 31.568 32.600 -0.740 0.000 1.379 70 M HN -0.111 nan 8.290 nan 0.000 0.420 71 D N 1.139 121.448 120.400 -0.151 0.000 2.144 71 D HA -0.055 4.583 4.640 -0.003 0.000 0.200 71 D C 1.961 178.255 176.300 -0.009 0.000 0.978 71 D CA 1.058 55.046 54.000 -0.019 0.000 0.833 71 D CB -0.152 40.641 40.800 -0.011 0.000 0.961 71 D HN 0.383 nan 8.370 nan 0.000 0.470 72 I N 0.573 121.115 120.570 -0.045 0.000 2.353 72 I HA -0.157 4.011 4.170 -0.003 0.000 0.248 72 I C 1.686 177.825 176.117 0.037 0.000 1.119 72 I CA 0.827 62.137 61.300 0.017 0.000 1.417 72 I CB -0.176 37.865 38.000 0.069 0.000 1.078 72 I HN -0.104 nan 8.210 nan 0.000 0.421 73 I N -0.369 120.197 120.570 -0.008 0.000 2.333 73 I HA -0.134 4.034 4.170 -0.003 0.000 0.246 73 I C 2.370 178.624 176.117 0.228 0.000 1.106 73 I CA 1.219 62.576 61.300 0.095 0.000 1.411 73 I CB -1.294 36.766 38.000 0.100 0.000 1.082 73 I HN 0.007 nan 8.210 nan 0.000 0.420 74 K N 0.615 121.228 120.400 0.355 0.000 2.152 74 K HA -0.236 4.083 4.320 -0.003 0.000 0.206 74 K C 2.290 179.069 176.600 0.298 0.000 1.048 74 K CA 1.228 57.797 56.287 0.471 0.000 0.933 74 K CB -0.111 32.693 32.500 0.507 0.000 0.721 74 K HN 0.380 nan 8.250 nan 0.000 0.447 75 Q N 1.358 121.254 119.800 0.161 0.000 2.084 75 Q HA -0.200 4.138 4.340 -0.003 0.000 0.202 75 Q C 1.228 177.239 176.000 0.018 0.000 0.978 75 Q CA 2.275 58.120 55.803 0.070 0.000 0.844 75 Q CB -0.142 28.547 28.738 -0.082 0.000 0.898 75 Q HN 0.576 nan 8.270 nan 0.000 0.426 76 D N -1.374 119.024 120.400 -0.002 0.000 2.363 76 D HA -0.117 4.521 4.640 -0.003 0.000 0.226 76 D C 1.438 177.794 176.300 0.093 0.000 1.020 76 D CA 0.333 54.312 54.000 -0.037 0.000 0.892 76 D CB 0.039 40.759 40.800 -0.133 0.000 0.900 76 D HN 0.081 nan 8.370 nan 0.000 0.531 77 M N -0.248 119.455 119.600 0.173 0.000 2.358 77 M HA -0.002 4.476 4.480 -0.003 0.000 0.264 77 M C 1.071 177.429 176.300 0.095 0.000 1.064 77 M CA 0.555 55.901 55.300 0.076 0.000 1.093 77 M CB -1.095 31.507 32.600 0.003 0.000 1.401 77 M HN 0.087 nan 8.290 nan 0.000 0.440 78 F N 1.847 121.805 119.950 0.014 0.000 2.024 78 F HA -0.339 4.187 4.527 -0.002 0.000 0.296 78 F C 2.727 178.572 175.800 0.076 0.000 1.137 78 F CA 2.614 60.648 58.000 0.057 0.000 1.200 78 F CB -1.205 37.829 39.000 0.057 0.000 0.954 78 F HN 0.418 nan 8.300 nan 0.000 0.497 79 Q N -0.383 119.599 119.800 0.302 0.000 2.439 79 Q HA -0.169 4.170 4.340 -0.003 0.000 0.211 79 Q C 1.495 177.572 176.000 0.127 0.000 0.978 79 Q CA 1.076 56.982 55.803 0.172 0.000 0.897 79 Q CB -0.178 28.615 28.738 0.092 0.000 0.956 79 Q HN 0.246 nan 8.270 nan 0.000 0.483 80 K N -0.174 120.300 120.400 0.124 0.000 2.166 80 K HA 0.070 4.388 4.320 -0.003 0.000 0.201 80 K C 1.519 178.215 176.600 0.159 0.000 1.052 80 K CA 0.492 56.837 56.287 0.096 0.000 0.969 80 K CB -0.274 32.252 32.500 0.044 0.000 0.761 80 K HN 0.151 nan 8.250 nan 0.000 0.459 81 F N 0.779 120.704 119.950 -0.041 0.000 2.044 81 F HA -0.003 4.523 4.527 -0.001 0.000 0.286 81 F C 2.170 177.953 175.800 -0.028 0.000 1.173 81 F CA 0.877 58.834 58.000 -0.072 0.000 1.141 81 F CB -0.491 38.444 39.000 -0.109 0.000 1.012 81 F HN -0.113 nan 8.300 nan 0.000 0.482 82 L N -1.087 120.270 121.223 0.223 0.000 3.099 82 L HA 0.211 4.549 4.340 -0.003 0.000 0.165 82 L C -0.047 176.894 176.870 0.119 0.000 1.151 82 L CA 0.549 55.452 54.840 0.105 0.000 0.878 82 L CB -0.857 41.226 42.059 0.039 0.000 1.615 82 L HN 0.373 nan 8.230 nan 0.000 0.545 83 N N 0.914 119.684 118.700 0.118 0.000 2.666 83 N HA -0.179 4.559 4.740 -0.003 0.000 0.274 83 N C 0.694 176.278 175.510 0.123 0.000 1.043 83 N CA 0.681 53.808 53.050 0.129 0.000 0.782 83 N CB -0.509 38.181 38.487 0.337 0.000 0.912 83 N HN 0.759 nan 8.380 nan 0.000 0.556 84 G N -0.329 108.517 108.800 0.076 0.000 2.641 84 G HA2 0.176 4.134 3.960 -0.003 0.000 0.207 84 G HA3 0.176 4.134 3.960 -0.003 0.000 0.207 84 G C 0.019 174.953 174.900 0.058 0.000 1.137 84 G CA 0.569 45.706 45.100 0.061 0.000 0.824 84 G HN 0.468 nan 8.290 nan 0.000 0.547 85 S N -0.572 115.156 115.700 0.047 0.000 2.632 85 S HA 0.486 4.954 4.470 -0.003 0.000 0.289 85 S C 0.740 175.360 174.600 0.034 0.000 1.115 85 S CA -0.427 57.798 58.200 0.041 0.000 0.889 85 S CB 1.963 65.180 63.200 0.028 0.000 1.116 85 S HN 0.012 nan 8.310 nan 0.000 0.486 86 S N 0.764 116.488 115.700 0.040 0.000 2.399 86 S HA -0.108 4.360 4.470 -0.003 0.000 0.231 86 S C 1.375 175.981 174.600 0.011 0.000 1.022 86 S CA 1.345 59.568 58.200 0.037 0.000 0.983 86 S CB -0.321 62.909 63.200 0.050 0.000 0.803 86 S HN 0.665 nan 8.310 nan 0.000 0.480 87 E N 1.189 121.397 120.200 0.013 0.000 2.515 87 E HA 0.031 4.379 4.350 -0.003 0.000 0.201 87 E C 1.750 178.359 176.600 0.015 0.000 1.071 87 E CA 0.352 56.761 56.400 0.015 0.000 0.880 87 E CB -0.077 29.633 29.700 0.016 0.000 0.828 87 E HN 0.194 nan 8.360 nan 0.000 0.540 88 K N 0.211 120.607 120.400 -0.007 0.000 2.209 88 K HA -0.105 4.213 4.320 -0.003 0.000 0.204 88 K C 1.990 178.618 176.600 0.047 0.000 1.048 88 K CA 0.431 56.722 56.287 0.008 0.000 0.940 88 K CB -0.376 32.094 32.500 -0.050 0.000 0.729 88 K HN 0.311 nan 8.250 nan 0.000 0.451 89 L N 1.221 122.436 121.223 -0.014 0.000 1.955 89 L HA -0.272 4.067 4.340 -0.003 0.000 0.213 89 L C 2.108 179.033 176.870 0.093 0.000 1.072 89 L CA 1.787 56.641 54.840 0.022 0.000 0.755 89 L CB -0.311 41.745 42.059 -0.005 0.000 0.888 89 L HN 0.027 nan 8.230 nan 0.000 0.432 90 E N 0.933 121.169 120.200 0.060 0.000 2.072 90 E HA -0.325 4.024 4.350 -0.003 0.000 0.218 90 E C 1.650 178.281 176.600 0.052 0.000 1.051 90 E CA 2.400 58.826 56.400 0.044 0.000 0.880 90 E CB -0.635 29.087 29.700 0.037 0.000 0.783 90 E HN 0.888 nan 8.360 nan 0.000 0.473 91 D N -0.645 119.809 120.400 0.091 0.000 2.149 91 D HA -0.194 4.444 4.640 -0.003 0.000 0.198 91 D C 1.896 178.304 176.300 0.180 0.000 0.990 91 D CA 1.179 55.247 54.000 0.113 0.000 0.839 91 D CB -0.567 40.301 40.800 0.113 0.000 0.948 91 D HN 0.311 nan 8.370 nan 0.000 0.460 92 F N 1.534 121.563 119.950 0.132 0.000 2.113 92 F HA 0.009 4.534 4.527 -0.003 0.000 0.297 92 F C 1.923 177.787 175.800 0.105 0.000 1.103 92 F CA 1.110 59.222 58.000 0.187 0.000 1.248 92 F CB -0.353 38.816 39.000 0.282 0.000 0.999 92 F HN -0.230 nan 8.300 nan 0.000 0.475 93 K N 0.184 120.252 120.400 -0.553 0.000 2.360 93 K HA -0.153 4.165 4.320 -0.003 0.000 0.201 93 K C 2.201 178.641 176.600 -0.267 0.000 1.046 93 K CA 0.706 56.640 56.287 -0.589 0.000 0.945 93 K CB -0.046 32.231 32.500 -0.371 0.000 0.750 93 K HN 0.074 nan 8.250 nan 0.000 0.464 94 K N 0.652 120.973 120.400 -0.131 0.000 2.044 94 K HA 0.014 4.332 4.320 -0.003 0.000 0.204 94 K C 1.178 177.775 176.600 -0.006 0.000 1.049 94 K CA 0.884 57.147 56.287 -0.040 0.000 0.945 94 K CB -0.021 32.481 32.500 0.004 0.000 0.724 94 K HN 0.132 nan 8.250 nan 0.000 0.440 95 L N 2.013 123.266 121.223 0.050 0.000 2.855 95 L HA 0.026 4.364 4.340 -0.003 0.000 0.257 95 L C 1.796 178.753 176.870 0.145 0.000 1.206 95 L CA -0.076 54.856 54.840 0.154 0.000 1.042 95 L CB -0.397 41.845 42.059 0.305 0.000 1.321 95 L HN 0.187 nan 8.230 nan 0.000 0.417 96 I N -0.408 120.169 120.570 0.012 0.000 3.062 96 I HA -0.048 4.120 4.170 -0.003 0.000 0.217 96 I C 0.857 177.011 176.117 0.062 0.000 1.045 96 I CA 0.562 61.863 61.300 0.001 0.000 1.415 96 I CB 0.451 38.394 38.000 -0.095 0.000 1.269 96 I HN 0.459 nan 8.210 nan 0.000 0.414 97 Q N -0.018 119.801 119.800 0.032 0.000 2.973 97 Q HA 0.196 4.534 4.340 -0.003 0.000 0.313 97 Q C -0.527 175.483 176.000 0.016 0.000 0.860 97 Q CA -0.665 55.159 55.803 0.035 0.000 0.780 97 Q CB 1.418 30.183 28.738 0.045 0.000 1.485 97 Q HN 0.488 nan 8.270 nan 0.000 0.453 98 I N 1.197 121.775 120.570 0.014 0.000 8.192 98 I HA -0.184 3.985 4.170 -0.003 0.000 0.126 98 I C -1.892 174.228 176.117 0.005 0.000 1.847 98 I CA -0.032 61.272 61.300 0.007 0.000 2.049 98 I CB 0.305 38.308 38.000 0.005 0.000 3.776 98 I HN 0.762 nan 8.210 nan 0.000 0.173 99 P HA 0.035 nan 4.420 nan 0.000 0.221 99 P C 0.123 177.424 177.300 0.001 0.000 1.150 99 P CA 0.883 63.985 63.100 0.004 0.000 0.800 99 P CB 0.021 31.723 31.700 0.003 0.000 0.787 100 V N -0.194 119.721 119.914 0.001 0.000 3.873 100 V HA -0.277 3.842 4.120 -0.003 0.000 0.549 100 V C 1.564 177.658 176.094 -0.000 0.000 0.709 100 V CA 0.956 63.256 62.300 -0.000 0.000 2.119 100 V CB -0.984 30.838 31.823 -0.001 0.000 2.498 100 V HN 0.199 nan 8.190 nan 0.000 0.523 101 D N 1.334 121.734 120.400 -0.001 0.000 2.103 101 D HA -0.135 4.503 4.640 -0.003 0.000 0.190 101 D C 1.314 177.614 176.300 -0.001 0.000 0.997 101 D CA 2.141 56.141 54.000 -0.001 0.000 0.833 101 D CB -0.200 40.600 40.800 -0.001 0.000 0.961 101 D HN 0.964 nan 8.370 nan 0.000 0.447 102 D N -0.363 120.036 120.400 -0.001 0.000 2.408 102 D HA -0.024 4.614 4.640 -0.003 0.000 0.248 102 D C 0.537 176.837 176.300 -0.001 0.000 1.122 102 D CA 0.223 54.222 54.000 -0.001 0.000 0.964 102 D CB -0.008 40.791 40.800 -0.002 0.000 0.884 102 D HN 0.163 nan 8.370 nan 0.000 0.524 103 L N 0.531 121.754 121.223 -0.000 0.000 2.619 103 L HA 0.063 4.401 4.340 -0.003 0.000 0.311 103 L C -1.072 175.799 176.870 0.002 0.000 1.299 103 L CA 0.014 54.854 54.840 0.000 0.000 0.664 103 L CB 0.426 42.485 42.059 -0.001 0.000 1.017 103 L HN -0.070 nan 8.230 nan 0.000 0.525 104 Q N 0.734 120.534 119.800 0.001 0.000 3.576 104 Q HA 0.205 4.544 4.340 -0.003 0.000 0.249 104 Q C -0.317 175.684 176.000 0.001 0.000 0.771 104 Q CA -0.074 55.730 55.803 0.001 0.000 0.897 104 Q CB 0.852 29.590 28.738 0.001 0.000 1.551 104 Q HN 0.673 nan 8.270 nan 0.000 0.388 105 I N 0.951 121.521 120.570 0.001 0.000 3.783 105 I HA -0.117 4.051 4.170 -0.003 0.000 0.310 105 I C 1.818 177.935 176.117 0.000 0.000 1.274 105 I CA 0.826 62.127 61.300 0.000 0.000 1.294 105 I CB 0.264 38.265 38.000 0.001 0.000 1.051 105 I HN 0.676 nan 8.210 nan 0.000 0.435 106 Q N 1.943 121.743 119.800 0.000 0.000 2.023 106 Q HA -0.407 3.932 4.340 -0.003 0.000 0.190 106 Q C 1.473 177.473 176.000 -0.000 0.000 0.915 106 Q CA 2.576 58.379 55.803 0.000 0.000 1.321 106 Q CB -1.530 27.208 28.738 -0.000 0.000 1.796 106 Q HN 0.661 nan 8.270 nan 0.000 0.516 107 R N 1.732 122.232 120.500 -0.000 0.000 2.159 107 R HA -0.194 4.144 4.340 -0.003 0.000 0.249 107 R C 1.709 178.008 176.300 -0.001 0.000 1.136 107 R CA 2.471 58.570 56.100 -0.001 0.000 0.951 107 R CB -0.561 29.738 30.300 -0.001 0.000 0.876 107 R HN 0.207 nan 8.270 nan 0.000 0.440 108 K N 0.462 120.862 120.400 -0.001 0.000 2.743 108 K HA 0.170 4.488 4.320 -0.003 0.000 0.219 108 K C 1.037 177.636 176.600 -0.001 0.000 1.003 108 K CA 0.721 57.008 56.287 -0.001 0.000 1.156 108 K CB -0.655 31.845 32.500 -0.001 0.000 0.932 108 K HN 0.413 nan 8.250 nan 0.000 0.490 109 A N 0.480 123.299 122.820 -0.002 0.000 1.958 109 A HA -0.215 4.104 4.320 -0.003 0.000 0.221 109 A C 1.937 179.520 177.584 -0.003 0.000 1.178 109 A CA 1.785 53.821 52.037 -0.002 0.000 0.642 109 A CB -0.547 18.452 19.000 -0.002 0.000 0.816 109 A HN 0.536 nan 8.150 nan 0.000 0.453 110 I N 1.752 122.320 120.570 -0.003 0.000 2.353 110 I HA -0.266 3.902 4.170 -0.003 0.000 0.248 110 I C 1.832 177.947 176.117 -0.004 0.000 1.119 110 I CA 1.787 63.085 61.300 -0.004 0.000 1.417 110 I CB -1.032 36.966 38.000 -0.003 0.000 1.078 110 I HN 0.678 nan 8.210 nan 0.000 0.421 111 N N 1.209 119.907 118.700 -0.004 0.000 2.322 111 N HA -0.447 4.291 4.740 -0.003 0.000 0.182 111 N C 1.469 176.975 175.510 -0.006 0.000 0.802 111 N CA 1.996 55.044 53.050 -0.004 0.000 0.932 111 N CB -1.440 37.045 38.487 -0.004 0.000 1.030 111 N HN 0.737 nan 8.380 nan 0.000 0.946 112 E N 0.859 121.055 120.200 -0.007 0.000 2.333 112 E HA -0.201 4.147 4.350 -0.003 0.000 0.200 112 E C 1.798 178.393 176.600 -0.009 0.000 1.010 112 E CA 1.038 57.433 56.400 -0.008 0.000 0.841 112 E CB -0.277 29.418 29.700 -0.008 0.000 0.757 112 E HN 0.419 nan 8.360 nan 0.000 0.508 113 L N 1.108 122.327 121.223 -0.008 0.000 1.978 113 L HA -0.228 4.111 4.340 -0.003 0.000 0.218 113 L C 2.553 179.417 176.870 -0.009 0.000 1.075 113 L CA 1.750 56.585 54.840 -0.008 0.000 0.767 113 L CB -0.770 41.285 42.059 -0.007 0.000 0.890 113 L HN 0.176 nan 8.230 nan 0.000 0.434 114 I N -0.593 119.972 120.570 -0.009 0.000 2.285 114 I HA -0.428 3.740 4.170 -0.003 0.000 0.254 114 I C 2.480 178.590 176.117 -0.011 0.000 1.093 114 I CA 1.828 63.122 61.300 -0.009 0.000 1.368 114 I CB -0.175 37.820 38.000 -0.009 0.000 1.054 114 I HN 0.287 nan 8.210 nan 0.000 0.435 115 K N -0.378 120.014 120.400 -0.013 0.000 1.995 115 K HA -0.028 4.291 4.320 -0.003 0.000 0.207 115 K C 1.866 178.457 176.600 -0.015 0.000 1.041 115 K CA 2.000 58.278 56.287 -0.015 0.000 0.942 115 K CB -0.771 31.719 32.500 -0.017 0.000 0.731 115 K HN 0.141 nan 8.250 nan 0.000 0.439 116 V N 1.224 121.129 119.914 -0.014 0.000 3.217 116 V HA 0.071 4.189 4.120 -0.003 0.000 0.264 116 V C 1.096 177.183 176.094 -0.012 0.000 1.135 116 V CA 0.498 62.790 62.300 -0.014 0.000 1.142 116 V CB -0.216 31.598 31.823 -0.014 0.000 0.754 116 V HN 0.402 nan 8.190 nan 0.000 0.484 117 M N 0.883 120.477 119.600 -0.011 0.000 2.250 117 M HA 0.246 4.724 4.480 -0.003 0.000 0.344 117 M C -0.129 176.165 176.300 -0.010 0.000 1.150 117 M CA 0.628 55.922 55.300 -0.010 0.000 1.147 117 M CB 0.644 33.239 32.600 -0.009 0.000 1.498 117 M HN 0.382 nan 8.290 nan 0.000 0.461 118 N N 2.877 121.571 118.700 -0.009 0.000 4.713 118 N HA -0.101 4.637 4.740 -0.003 0.000 0.287 118 N C -1.268 174.236 175.510 -0.009 0.000 0.868 118 N CA -0.069 52.975 53.050 -0.009 0.000 0.677 118 N CB -0.131 38.350 38.487 -0.010 0.000 1.606 118 N HN 0.739 nan 8.380 nan 0.000 0.660 119 D N 0.000 120.395 120.400 -0.008 0.000 6.856 119 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 119 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 119 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 119 D HN 0.000 nan 8.370 nan 0.000 0.683