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 2xux_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.409 176.300 0.182 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 I N 3.855 124.540 120.570 0.190 0.000 2.377 2 I HA 0.541 4.711 4.170 0.000 0.000 0.293 2 I C -0.123 176.079 176.117 0.141 0.000 0.987 2 I CA -0.066 61.316 61.300 0.138 0.000 1.185 2 I CB 1.772 39.828 38.000 0.094 0.000 1.341 2 I HN 0.726 nan 8.210 nan 0.000 0.455 3 Q N 7.273 127.122 119.800 0.081 0.000 2.418 3 Q HA 0.575 4.915 4.340 0.000 0.000 0.282 3 Q C -3.001 172.999 176.000 0.001 0.000 1.044 3 Q CA -1.990 53.815 55.803 0.003 0.000 0.813 3 Q CB 2.621 31.315 28.738 -0.072 0.000 1.428 3 Q HN 0.288 nan 8.270 nan 0.000 0.402 4 P HA -0.137 nan 4.420 nan 0.000 0.261 4 P C -0.250 177.052 177.300 0.003 0.000 1.183 4 P CA 0.883 63.974 63.100 -0.015 0.000 0.761 4 P CB 1.095 32.779 31.700 -0.027 0.000 0.785 5 Q N -0.011 119.797 119.800 0.015 0.000 4.764 5 Q HA -0.087 4.253 4.340 0.000 0.000 0.237 5 Q C -0.295 175.785 176.000 0.134 0.000 0.753 5 Q CA 1.215 57.054 55.803 0.061 0.000 1.007 5 Q CB -2.032 26.742 28.738 0.060 0.000 0.646 5 Q HN 0.513 nan 8.270 nan 0.000 1.113 6 T N 1.054 115.667 114.554 0.097 0.000 2.913 6 T HA 0.403 4.753 4.350 0.000 0.000 0.297 6 T C -0.468 174.314 174.700 0.137 0.000 1.029 6 T CA 0.119 62.309 62.100 0.150 0.000 1.104 6 T CB 0.221 69.147 68.868 0.096 0.000 0.964 6 T HN 0.124 nan 8.240 nan 0.000 0.532 7 Y N 2.400 122.708 120.300 0.014 0.000 2.320 7 Y HA 0.460 5.010 4.550 -0.000 0.000 0.334 7 Y C -0.018 175.888 175.900 0.011 0.000 1.055 7 Y CA -1.026 57.080 58.100 0.010 0.000 1.143 7 Y CB 0.834 39.299 38.460 0.009 0.000 1.193 7 Y HN 0.258 nan 8.280 nan 0.000 0.477 8 L N 3.062 124.307 121.223 0.037 0.000 2.354 8 L HA 0.373 4.713 4.340 0.000 0.000 0.269 8 L C -0.345 176.548 176.870 0.038 0.000 1.005 8 L CA -1.137 53.724 54.840 0.035 0.000 0.819 8 L CB 1.896 43.948 42.059 -0.012 0.000 1.311 8 L HN 0.554 nan 8.230 nan 0.000 0.423 9 E N 1.623 121.846 120.200 0.037 0.000 2.229 9 E HA 0.327 4.678 4.350 0.000 0.000 0.283 9 E C -0.706 175.903 176.600 0.014 0.000 1.030 9 E CA -0.367 56.053 56.400 0.033 0.000 0.836 9 E CB 1.111 30.829 29.700 0.029 0.000 1.068 9 E HN 0.321 nan 8.360 nan 0.000 0.401 10 V N 1.883 121.809 119.914 0.020 0.000 2.498 10 V HA 0.754 4.874 4.120 0.000 0.000 0.279 10 V C 0.225 176.351 176.094 0.053 0.000 1.048 10 V CA -0.443 61.866 62.300 0.016 0.000 0.967 10 V CB 1.224 33.056 31.823 0.014 0.000 0.988 10 V HN 0.695 nan 8.190 nan 0.000 0.473 11 A N 4.185 127.028 122.820 0.039 0.000 3.064 11 A HA 0.762 5.082 4.320 0.000 0.000 0.339 11 A C -0.423 177.170 177.584 0.016 0.000 1.078 11 A CA -0.156 51.942 52.037 0.101 0.000 0.869 11 A CB -0.647 18.384 19.000 0.051 0.000 1.067 11 A HN 1.250 nan 8.150 nan 0.000 0.480 12 D N -1.325 119.100 120.400 0.041 0.000 2.728 12 D HA 0.080 4.720 4.640 0.000 0.000 0.249 12 D C -0.568 175.739 176.300 0.011 0.000 1.225 12 D CA -0.683 53.249 54.000 -0.113 0.000 0.748 12 D CB -0.133 40.592 40.800 -0.125 0.000 1.326 12 D HN 0.038 nan 8.370 nan 0.000 0.426 13 N N -0.573 118.097 118.700 -0.050 0.000 2.482 13 N HA 0.032 4.772 4.740 0.000 0.000 0.220 13 N C 0.494 176.013 175.510 0.015 0.000 1.255 13 N CA -0.084 52.994 53.050 0.047 0.000 0.850 13 N CB -0.294 38.210 38.487 0.029 0.000 1.127 13 N HN 0.437 nan 8.380 nan 0.000 0.475 14 T N -0.877 113.677 114.554 0.000 0.000 2.897 14 T HA 0.008 4.358 4.350 0.000 0.000 0.271 14 T C 1.473 176.174 174.700 0.001 0.000 1.084 14 T CA 1.626 63.718 62.100 -0.013 0.000 1.123 14 T CB -0.308 68.546 68.868 -0.023 0.000 0.865 14 T HN 0.699 nan 8.240 nan 0.000 0.496 15 G N 0.618 109.430 108.800 0.019 0.000 2.659 15 G HA2 -0.055 3.905 3.960 0.000 0.000 0.202 15 G HA3 -0.055 3.905 3.960 0.000 0.000 0.202 15 G C 0.437 175.349 174.900 0.021 0.000 1.186 15 G CA -0.109 45.003 45.100 0.019 0.000 0.783 15 G HN 0.858 nan 8.290 nan 0.000 0.521 16 A N 0.309 123.136 122.820 0.012 0.000 2.547 16 A HA 0.578 4.898 4.320 0.000 0.000 0.233 16 A C 1.276 178.873 177.584 0.023 0.000 1.067 16 A CA 1.347 53.390 52.037 0.010 0.000 0.763 16 A CB 0.194 19.191 19.000 -0.005 0.000 1.007 16 A HN 0.520 nan 8.150 nan 0.000 0.506 17 R N -0.107 120.406 120.500 0.022 0.000 2.539 17 R HA 0.276 4.616 4.340 0.000 0.000 0.342 17 R C -0.835 175.487 176.300 0.036 0.000 0.941 17 R CA 0.278 56.395 56.100 0.029 0.000 1.146 17 R CB 0.394 30.708 30.300 0.024 0.000 1.541 17 R HN 0.812 nan 8.270 nan 0.000 0.525 18 K N 0.644 121.062 120.400 0.030 0.000 2.663 18 K HA 0.284 4.604 4.320 0.000 0.000 0.267 18 K C -1.311 175.273 176.600 -0.027 0.000 1.004 18 K CA -0.354 55.957 56.287 0.041 0.000 0.947 18 K CB 1.850 34.425 32.500 0.124 0.000 1.372 18 K HN 0.043 nan 8.250 nan 0.000 0.411 19 I N -1.100 119.410 120.570 -0.099 0.000 3.042 19 I HA 0.625 4.795 4.170 0.000 0.000 0.310 19 I C -0.995 174.869 176.117 -0.422 0.000 1.117 19 I CA -1.120 60.054 61.300 -0.209 0.000 1.003 19 I CB 2.399 40.322 38.000 -0.128 0.000 1.228 19 I HN 0.560 nan 8.210 nan 0.000 0.443 20 M N 3.742 123.055 119.600 -0.479 0.000 2.436 20 M HA 0.412 4.892 4.480 0.000 0.000 0.331 20 M C -0.672 175.486 176.300 -0.237 0.000 1.135 20 M CA -0.588 54.392 55.300 -0.534 0.000 0.987 20 M CB 1.698 33.933 32.600 -0.608 0.000 1.687 20 M HN 1.013 nan 8.290 nan 0.000 0.445 21 C N 5.515 124.724 119.300 -0.153 0.000 2.662 21 C HA 0.220 4.680 4.460 0.000 0.000 0.420 21 C C 1.327 176.279 174.990 -0.064 0.000 1.314 21 C CA -0.433 58.539 59.018 -0.077 0.000 1.963 21 C CB -0.450 27.270 27.740 -0.034 0.000 2.686 21 C HN 0.888 nan 8.230 nan 0.000 0.609 22 I N 3.311 123.852 120.570 -0.049 0.000 3.883 22 I HA 0.261 4.431 4.170 0.000 0.000 0.305 22 I C 0.854 176.955 176.117 -0.027 0.000 1.247 22 I CA 0.814 62.091 61.300 -0.037 0.000 1.350 22 I CB -0.769 37.208 38.000 -0.038 0.000 1.194 22 I HN 0.879 nan 8.210 nan 0.000 0.441 23 R N 0.946 121.432 120.500 -0.023 0.000 2.825 23 R HA 0.383 4.723 4.340 0.000 0.000 0.274 23 R C -1.743 174.551 176.300 -0.009 0.000 1.026 23 R CA -0.603 55.486 56.100 -0.017 0.000 0.867 23 R CB 1.338 31.628 30.300 -0.016 0.000 1.268 23 R HN -0.189 nan 8.270 nan 0.000 0.491 24 V N 1.575 121.487 119.914 -0.004 0.000 2.439 24 V HA 0.483 4.603 4.120 0.000 0.000 0.282 24 V C 0.059 176.160 176.094 0.012 0.000 1.039 24 V CA -0.669 61.637 62.300 0.010 0.000 0.913 24 V CB 1.385 33.221 31.823 0.022 0.000 0.983 24 V HN 0.765 nan 8.190 nan 0.000 0.460 25 L N 3.760 124.995 121.223 0.019 0.000 2.934 25 L HA 0.319 4.659 4.340 0.000 0.000 0.233 25 L C 1.174 178.059 176.870 0.026 0.000 1.358 25 L CA -0.023 54.829 54.840 0.020 0.000 1.233 25 L CB -0.181 41.892 42.059 0.024 0.000 1.594 25 L HN 0.903 nan 8.230 nan 0.000 0.439 26 K N 0.145 120.560 120.400 0.024 0.000 2.530 26 K HA 0.350 4.670 4.320 0.000 0.000 0.218 26 K C 1.068 177.680 176.600 0.019 0.000 1.064 26 K CA 0.787 57.090 56.287 0.027 0.000 1.084 26 K CB -0.083 32.438 32.500 0.034 0.000 1.392 26 K HN 0.215 nan 8.250 nan 0.000 0.465 27 G N -0.936 107.874 108.800 0.017 0.000 3.194 27 G HA2 0.162 4.122 3.960 0.000 0.000 0.160 27 G HA3 0.162 4.122 3.960 0.000 0.000 0.160 27 G C 0.044 174.949 174.900 0.009 0.000 1.267 27 G CA 0.212 45.319 45.100 0.013 0.000 0.962 27 G HN 0.406 nan 8.290 nan 0.000 0.612 28 S N -1.081 114.623 115.700 0.006 0.000 2.557 28 S HA 0.152 4.622 4.470 0.000 0.000 0.223 28 S C 0.404 175.004 174.600 -0.000 0.000 0.969 28 S CA 0.492 58.694 58.200 0.003 0.000 0.927 28 S CB -0.235 62.966 63.200 0.002 0.000 0.806 28 S HN 0.746 nan 8.310 nan 0.000 0.489 29 N N 0.420 119.120 118.700 0.000 0.000 2.704 29 N HA 0.263 5.003 4.740 0.000 0.000 0.226 29 N C -0.635 174.872 175.510 -0.006 0.000 1.368 29 N CA -0.104 52.943 53.050 -0.006 0.000 1.385 29 N CB -0.279 38.204 38.487 -0.005 0.000 1.500 29 N HN 0.298 nan 8.380 nan 0.000 0.580 30 A N 0.602 123.421 122.820 -0.002 0.000 2.409 30 A HA 0.341 4.661 4.320 0.000 0.000 0.267 30 A C 1.075 178.641 177.584 -0.030 0.000 1.127 30 A CA -0.329 51.714 52.037 0.009 0.000 0.795 30 A CB 0.574 19.591 19.000 0.028 0.000 1.061 30 A HN 0.349 nan 8.150 nan 0.000 0.502 31 K N 1.081 121.454 120.400 -0.044 0.000 2.116 31 K HA 0.022 4.342 4.320 0.000 0.000 0.203 31 K C -0.467 175.867 176.600 -0.442 0.000 1.052 31 K CA 1.273 57.407 56.287 -0.254 0.000 0.952 31 K CB -0.040 32.297 32.500 -0.271 0.000 0.729 31 K HN 0.791 nan 8.250 nan 0.000 0.446 32 Y N -0.983 119.327 120.300 0.017 0.000 2.790 32 Y HA 0.599 5.150 4.550 0.001 0.000 0.323 32 Y C -0.796 175.116 175.900 0.021 0.000 1.230 32 Y CA -1.570 56.542 58.100 0.020 0.000 1.121 32 Y CB 1.647 40.120 38.460 0.022 0.000 1.328 32 Y HN -0.187 nan 8.280 nan 0.000 0.514 33 A N 0.595 123.554 122.820 0.232 0.000 2.480 33 A HA 0.601 4.922 4.320 0.000 0.000 0.289 33 A C -1.128 176.524 177.584 0.113 0.000 1.044 33 A CA -0.437 51.679 52.037 0.133 0.000 0.761 33 A CB 1.421 20.476 19.000 0.092 0.000 1.289 33 A HN 0.645 nan 8.150 nan 0.000 0.401 34 T N 0.800 115.407 114.554 0.088 0.000 2.916 34 T HA 0.547 4.897 4.350 0.000 0.000 0.292 34 T C -0.143 174.600 174.700 0.072 0.000 1.055 34 T CA -0.150 61.993 62.100 0.072 0.000 1.009 34 T CB 1.140 70.037 68.868 0.049 0.000 1.118 34 T HN 1.632 nan 8.240 nan 0.000 0.497 35 V N 3.106 123.065 119.914 0.075 0.000 3.285 35 V HA 0.045 4.165 4.120 0.000 0.000 0.275 35 V C 1.747 177.894 176.094 0.090 0.000 1.447 35 V CA 2.045 64.394 62.300 0.083 0.000 1.450 35 V CB -0.899 30.985 31.823 0.100 0.000 0.790 35 V HN 1.595 nan 8.190 nan 0.000 0.386 36 G N 2.983 111.854 108.800 0.119 0.000 2.159 36 G HA2 -0.163 3.797 3.960 0.000 0.000 0.227 36 G HA3 -0.163 3.797 3.960 0.000 0.000 0.227 36 G C -0.163 174.833 174.900 0.160 0.000 0.986 36 G CA 0.083 45.279 45.100 0.159 0.000 0.651 36 G HN 0.717 nan 8.290 nan 0.000 0.523 37 D N -0.118 120.357 120.400 0.126 0.000 2.268 37 D HA 0.584 5.224 4.640 0.000 0.000 0.249 37 D C 0.604 176.969 176.300 0.108 0.000 1.008 37 D CA -0.130 53.935 54.000 0.108 0.000 0.939 37 D CB 2.064 42.913 40.800 0.081 0.000 1.170 37 D HN 0.320 nan 8.370 nan 0.000 0.468 38 V N 1.051 121.022 119.914 0.095 0.000 2.439 38 V HA 0.574 4.694 4.120 0.000 0.000 0.282 38 V C 0.432 176.551 176.094 0.041 0.000 1.039 38 V CA -0.729 61.615 62.300 0.073 0.000 0.913 38 V CB 0.656 32.529 31.823 0.084 0.000 0.983 38 V HN 0.418 nan 8.190 nan 0.000 0.460 39 I N 1.854 122.435 120.570 0.019 0.000 3.042 39 I HA 0.900 5.070 4.170 0.000 0.000 0.310 39 I C -0.674 175.437 176.117 -0.010 0.000 1.117 39 I CA -1.302 60.001 61.300 0.005 0.000 1.003 39 I CB 2.523 40.523 38.000 -0.001 0.000 1.228 39 I HN 0.342 nan 8.210 nan 0.000 0.443 40 V N 1.805 121.710 119.914 -0.015 0.000 2.398 40 V HA 0.921 5.042 4.120 0.000 0.000 0.286 40 V C 0.186 176.259 176.094 -0.035 0.000 1.026 40 V CA -0.431 61.855 62.300 -0.022 0.000 0.868 40 V CB 0.429 32.242 31.823 -0.017 0.000 0.982 40 V HN 1.027 nan 8.190 nan 0.000 0.443 41 A N 3.015 125.808 122.820 -0.045 0.000 2.459 41 A HA 0.778 5.098 4.320 0.000 0.000 0.296 41 A C -0.374 177.168 177.584 -0.069 0.000 1.039 41 A CA -0.409 51.589 52.037 -0.064 0.000 0.698 41 A CB 1.950 20.904 19.000 -0.077 0.000 1.261 41 A HN 0.944 nan 8.150 nan 0.000 0.405 42 S N 1.238 116.890 115.700 -0.081 0.000 2.586 42 S HA 0.571 5.041 4.470 0.000 0.000 0.274 42 S C 0.017 174.563 174.600 -0.090 0.000 1.281 42 S CA -0.384 57.773 58.200 -0.071 0.000 1.035 42 S CB 0.586 63.750 63.200 -0.061 0.000 0.962 42 S HN 1.037 nan 8.310 nan 0.000 0.512 43 V N 5.850 125.726 119.914 -0.064 0.000 2.649 43 V HA 0.350 4.470 4.120 0.000 0.000 0.292 43 V C 0.949 177.011 176.094 -0.053 0.000 1.055 43 V CA -0.408 61.855 62.300 -0.061 0.000 1.023 43 V CB 1.294 33.095 31.823 -0.036 0.000 0.992 43 V HN 0.892 nan 8.190 nan 0.000 0.480 44 K N 2.305 122.672 120.400 -0.054 0.000 2.365 44 K HA 0.219 4.539 4.320 0.000 0.000 0.195 44 K C 0.434 177.056 176.600 0.035 0.000 1.079 44 K CA 0.391 56.676 56.287 -0.004 0.000 0.979 44 K CB 0.767 33.270 32.500 0.005 0.000 0.929 44 K HN 0.980 nan 8.250 nan 0.000 0.523 45 E N -0.783 119.432 120.200 0.024 0.000 2.380 45 E HA 0.631 4.981 4.350 0.000 0.000 0.281 45 E C -1.768 174.842 176.600 0.017 0.000 0.999 45 E CA -0.966 55.452 56.400 0.029 0.000 0.800 45 E CB 1.900 31.628 29.700 0.047 0.000 1.228 45 E HN -0.056 nan 8.360 nan 0.000 0.436 46 A N 2.556 125.384 122.820 0.015 0.000 2.612 46 A HA 0.607 4.927 4.320 0.000 0.000 0.293 46 A C -1.034 176.558 177.584 0.012 0.000 1.075 46 A CA -0.949 51.095 52.037 0.012 0.000 0.680 46 A CB 0.858 19.862 19.000 0.007 0.000 1.279 46 A HN 0.601 nan 8.150 nan 0.000 0.411 47 I N 1.840 122.418 120.570 0.013 0.000 2.575 47 I HA 0.227 4.397 4.170 0.000 0.000 0.285 47 I C -1.312 174.810 176.117 0.010 0.000 1.085 47 I CA -1.384 59.923 61.300 0.012 0.000 1.403 47 I CB 0.365 38.374 38.000 0.015 0.000 1.409 47 I HN 0.549 nan 8.210 nan 0.000 0.557 48 P HA -0.232 nan 4.420 nan 0.000 0.231 48 P C -0.492 176.811 177.300 0.005 0.000 0.994 48 P CA 0.953 64.057 63.100 0.006 0.000 1.035 48 P CB -0.023 31.680 31.700 0.005 0.000 0.646 49 R N 0.927 121.430 120.500 0.005 0.000 2.474 49 R HA 0.354 4.694 4.340 0.000 0.000 0.339 49 R C 0.461 176.764 176.300 0.005 0.000 1.033 49 R CA 0.572 56.674 56.100 0.004 0.000 0.997 49 R CB -1.467 28.835 30.300 0.003 0.000 0.963 49 R HN 0.427 nan 8.270 nan 0.000 0.438 50 G N 0.370 109.171 108.800 0.003 0.000 2.949 50 G HA2 0.477 4.437 3.960 0.000 0.000 0.285 50 G HA3 0.477 4.437 3.960 0.000 0.000 0.285 50 G C 0.103 175.001 174.900 -0.002 0.000 1.395 50 G CA -0.314 44.787 45.100 0.003 0.000 0.901 50 G HN 0.414 nan 8.290 nan 0.000 0.519 51 A N -1.271 121.546 122.820 -0.005 0.000 2.168 51 A HA 0.497 4.817 4.320 0.000 0.000 0.215 51 A C 0.604 178.182 177.584 -0.011 0.000 1.152 51 A CA 0.923 52.954 52.037 -0.010 0.000 0.716 51 A CB -0.187 18.805 19.000 -0.015 0.000 0.794 51 A HN 0.721 nan 8.150 nan 0.000 0.465 52 V N -0.868 119.041 119.914 -0.009 0.000 3.078 52 V HA 0.514 4.634 4.120 0.000 0.000 0.311 52 V C -0.844 175.246 176.094 -0.007 0.000 1.138 52 V CA -0.862 61.431 62.300 -0.011 0.000 1.007 52 V CB 2.354 34.168 31.823 -0.015 0.000 1.045 52 V HN 0.378 nan 8.190 nan 0.000 0.432 53 K N 1.436 121.832 120.400 -0.007 0.000 2.557 53 K HA 0.401 4.721 4.320 0.000 0.000 0.261 53 K C -1.103 175.494 176.600 -0.006 0.000 0.932 53 K CA -0.891 55.394 56.287 -0.004 0.000 0.829 53 K CB 2.555 35.053 32.500 -0.003 0.000 1.358 53 K HN 0.746 nan 8.250 nan 0.000 0.430 54 E N 0.263 120.462 120.200 -0.003 0.000 2.892 54 E HA -0.129 4.222 4.350 0.000 0.000 0.273 54 E C 0.955 177.552 176.600 -0.006 0.000 0.921 54 E CA 1.739 58.137 56.400 -0.003 0.000 0.968 54 E CB 0.054 29.757 29.700 0.005 0.000 0.941 54 E HN 0.888 nan 8.360 nan 0.000 0.492 55 G N 2.933 111.726 108.800 -0.012 0.000 2.279 55 G HA2 -0.230 3.731 3.960 0.000 0.000 0.223 55 G HA3 -0.230 3.731 3.960 0.000 0.000 0.223 55 G C -0.295 174.594 174.900 -0.018 0.000 1.015 55 G CA -0.105 44.988 45.100 -0.013 0.000 0.621 55 G HN 0.594 nan 8.290 nan 0.000 0.506 56 D N 1.271 121.659 120.400 -0.019 0.000 2.472 56 D HA 0.373 5.013 4.640 0.000 0.000 0.248 56 D C 0.559 176.842 176.300 -0.027 0.000 1.174 56 D CA 0.237 54.224 54.000 -0.021 0.000 0.883 56 D CB 1.515 42.304 40.800 -0.019 0.000 1.149 56 D HN 0.204 nan 8.370 nan 0.000 0.488 57 V N 4.114 124.013 119.914 -0.025 0.000 2.389 57 V HA 0.239 4.359 4.120 0.000 0.000 0.264 57 V C 0.616 176.693 176.094 -0.028 0.000 1.049 57 V CA -0.234 62.049 62.300 -0.029 0.000 0.932 57 V CB 0.735 32.545 31.823 -0.023 0.000 1.011 57 V HN 0.374 nan 8.190 nan 0.000 0.475 58 V N 3.177 123.070 119.914 -0.034 0.000 3.156 58 V HA 0.704 4.824 4.120 0.000 0.000 0.311 58 V C -0.624 175.449 176.094 -0.036 0.000 1.208 58 V CA -1.368 60.911 62.300 -0.034 0.000 1.063 58 V CB 2.310 34.110 31.823 -0.038 0.000 1.098 58 V HN 0.616 nan 8.190 nan 0.000 0.452 59 K N 0.731 121.109 120.400 -0.036 0.000 2.244 59 K HA 0.861 5.181 4.320 0.000 0.000 0.260 59 K C -0.642 175.925 176.600 -0.055 0.000 0.951 59 K CA -0.261 56.004 56.287 -0.037 0.000 0.826 59 K CB 1.930 34.413 32.500 -0.028 0.000 1.108 59 K HN 1.149 nan 8.250 nan 0.000 0.433 60 A N 2.104 124.890 122.820 -0.057 0.000 2.515 60 A HA 0.636 4.956 4.320 0.000 0.000 0.296 60 A C -1.422 176.117 177.584 -0.075 0.000 1.094 60 A CA -0.695 51.294 52.037 -0.079 0.000 0.718 60 A CB 1.805 20.764 19.000 -0.068 0.000 1.307 60 A HN 0.456 nan 8.150 nan 0.000 0.408 61 V N 1.171 121.012 119.914 -0.121 0.000 2.850 61 V HA 0.606 4.726 4.120 0.000 0.000 0.315 61 V C -0.160 175.900 176.094 -0.057 0.000 1.064 61 V CA -0.474 61.774 62.300 -0.087 0.000 0.979 61 V CB 1.971 33.660 31.823 -0.224 0.000 1.039 61 V HN 0.819 nan 8.190 nan 0.000 0.452 62 V N 5.278 125.192 119.914 -0.000 0.000 2.732 62 V HA 0.305 4.425 4.120 0.000 0.000 0.297 62 V C 0.792 176.881 176.094 -0.008 0.000 1.060 62 V CA 0.661 62.962 62.300 0.002 0.000 1.038 62 V CB 1.156 33.001 31.823 0.036 0.000 1.003 62 V HN 0.986 nan 8.190 nan 0.000 0.481 63 V N 0.816 120.697 119.914 -0.055 0.000 3.432 63 V HA 0.528 4.648 4.120 0.000 0.000 0.290 63 V C 0.239 176.185 176.094 -0.247 0.000 1.591 63 V CA -0.174 62.063 62.300 -0.105 0.000 1.069 63 V CB -0.104 31.643 31.823 -0.128 0.000 0.892 63 V HN 0.846 nan 8.190 nan 0.000 0.436 64 R N 1.106 121.478 120.500 -0.214 0.000 2.560 64 R HA 0.596 4.936 4.340 0.000 0.000 0.267 64 R C -1.080 175.213 176.300 -0.012 0.000 1.150 64 R CA 0.448 56.350 56.100 -0.331 0.000 0.997 64 R CB 2.018 31.978 30.300 -0.566 0.000 1.250 64 R HN 0.514 nan 8.270 nan 0.000 0.433 65 T N -1.614 113.059 114.554 0.198 0.000 2.893 65 T HA 0.317 4.667 4.350 0.000 0.000 0.291 65 T C 0.520 175.343 174.700 0.206 0.000 1.028 65 T CA -1.017 61.180 62.100 0.161 0.000 0.995 65 T CB 2.605 71.548 68.868 0.126 0.000 1.051 65 T HN 0.567 nan 8.240 nan 0.000 0.470 66 K N 0.422 120.901 120.400 0.131 0.000 2.365 66 K HA 0.161 4.481 4.320 0.000 0.000 0.197 66 K C 0.691 177.336 176.600 0.074 0.000 1.042 66 K CA 0.455 56.807 56.287 0.108 0.000 0.987 66 K CB 0.055 32.603 32.500 0.081 0.000 0.779 66 K HN 0.404 nan 8.250 nan 0.000 0.484 67 K N 2.918 123.358 120.400 0.066 0.000 2.250 67 K HA 0.004 4.324 4.320 0.000 0.000 0.280 67 K C -0.819 175.800 176.600 0.033 0.000 1.098 67 K CA -0.551 55.755 56.287 0.033 0.000 0.916 67 K CB 0.193 32.702 32.500 0.015 0.000 1.209 67 K HN 0.183 nan 8.250 nan 0.000 0.461 68 E N 3.487 123.695 120.200 0.014 0.000 2.570 68 E HA -0.150 4.200 4.350 0.000 0.000 0.274 68 E C -0.555 176.047 176.600 0.004 0.000 1.073 68 E CA 0.440 56.839 56.400 -0.003 0.000 1.005 68 E CB 0.208 29.890 29.700 -0.030 0.000 1.008 68 E HN 0.353 nan 8.360 nan 0.000 0.460 69 I N 1.235 121.806 120.570 0.002 0.000 2.377 69 I HA 0.269 4.439 4.170 0.000 0.000 0.293 69 I C 0.526 176.637 176.117 -0.009 0.000 0.987 69 I CA -0.548 60.758 61.300 0.010 0.000 1.185 69 I CB 1.273 39.297 38.000 0.041 0.000 1.341 69 I HN 0.313 nan 8.210 nan 0.000 0.455 70 K N 5.866 126.261 120.400 -0.009 0.000 2.262 70 K HA 0.393 4.713 4.320 0.000 0.000 0.282 70 K C -0.089 176.506 176.600 -0.007 0.000 1.066 70 K CA -0.747 55.532 56.287 -0.013 0.000 0.901 70 K CB 0.689 33.180 32.500 -0.015 0.000 1.089 70 K HN 0.386 nan 8.250 nan 0.000 0.476 71 R N 2.688 123.183 120.500 -0.009 0.000 2.637 71 R HA 0.087 4.427 4.340 0.000 0.000 0.269 71 R C -1.505 174.792 176.300 -0.005 0.000 1.089 71 R CA -1.687 54.410 56.100 -0.004 0.000 1.177 71 R CB -0.057 30.240 30.300 -0.006 0.000 1.091 71 R HN 0.488 nan 8.270 nan 0.000 0.540 72 P HA -0.037 nan 4.420 nan 0.000 0.230 72 P C -0.324 176.973 177.300 -0.005 0.000 1.168 72 P CA 0.760 63.857 63.100 -0.004 0.000 0.793 72 P CB 0.131 31.830 31.700 -0.003 0.000 0.851 73 D N -0.571 119.826 120.400 -0.005 0.000 3.060 73 D HA 0.304 4.944 4.640 0.000 0.000 0.245 73 D C 1.210 177.505 176.300 -0.008 0.000 1.274 73 D CA -0.455 53.542 54.000 -0.006 0.000 0.864 73 D CB -1.180 39.617 40.800 -0.005 0.000 1.073 73 D HN 0.111 nan 8.370 nan 0.000 0.473 74 G N 0.172 108.967 108.800 -0.009 0.000 2.244 74 G HA2 -0.342 3.618 3.960 0.000 0.000 0.274 74 G HA3 -0.342 3.618 3.960 0.000 0.000 0.274 74 G C 0.551 175.442 174.900 -0.014 0.000 1.002 74 G CA 0.934 46.028 45.100 -0.011 0.000 0.740 74 G HN 0.817 nan 8.290 nan 0.000 0.516 75 S N -1.118 114.573 115.700 -0.015 0.000 2.718 75 S HA 0.942 5.412 4.470 0.000 0.000 0.292 75 S C 0.061 174.645 174.600 -0.026 0.000 1.125 75 S CA 0.259 58.446 58.200 -0.021 0.000 1.013 75 S CB 2.436 65.623 63.200 -0.021 0.000 1.192 75 S HN 1.892 nan 8.310 nan 0.000 0.535 76 A N -0.324 122.474 122.820 -0.037 0.000 2.475 76 A HA 0.826 5.146 4.320 0.000 0.000 0.301 76 A C -1.370 176.166 177.584 -0.080 0.000 1.059 76 A CA -0.593 51.414 52.037 -0.050 0.000 0.710 76 A CB 1.217 20.189 19.000 -0.047 0.000 1.288 76 A HN 0.876 nan 8.150 nan 0.000 0.408 77 I N 0.423 120.931 120.570 -0.103 0.000 2.769 77 I HA 0.840 5.011 4.170 0.000 0.000 0.298 77 I C -0.477 175.481 176.117 -0.266 0.000 1.128 77 I CA -0.499 60.679 61.300 -0.204 0.000 1.031 77 I CB 2.004 39.884 38.000 -0.200 0.000 1.235 77 I HN 0.862 nan 8.210 nan 0.000 0.423 78 R N 5.114 125.343 120.500 -0.452 0.000 2.604 78 R HA 0.569 4.910 4.340 0.000 0.000 0.261 78 R C -2.045 173.955 176.300 -0.500 0.000 1.080 78 R CA -0.436 55.448 56.100 -0.361 0.000 0.917 78 R CB 1.039 31.254 30.300 -0.141 0.000 1.252 78 R HN 0.434 nan 8.270 nan 0.000 0.456 79 F N 0.823 120.782 119.950 0.015 0.000 2.585 79 F HA 0.420 4.947 4.527 0.000 0.000 0.350 79 F C 1.183 176.993 175.800 0.017 0.000 1.074 79 F CA -0.754 57.257 58.000 0.018 0.000 1.032 79 F CB 1.061 40.074 39.000 0.023 0.000 1.330 79 F HN 0.471 nan 8.300 nan 0.000 0.495 80 D N -0.706 119.838 120.400 0.240 0.000 2.355 80 D HA -0.008 4.632 4.640 0.000 0.000 0.206 80 D C -0.169 176.199 176.300 0.112 0.000 1.010 80 D CA 0.721 54.799 54.000 0.130 0.000 0.875 80 D CB 0.301 41.157 40.800 0.093 0.000 0.966 80 D HN 0.584 nan 8.370 nan 0.000 0.512 81 D N -0.178 120.297 120.400 0.125 0.000 2.621 81 D HA 0.203 4.843 4.640 0.000 0.000 0.255 81 D C -0.705 175.635 176.300 0.066 0.000 1.122 81 D CA -0.585 53.460 54.000 0.075 0.000 1.096 81 D CB 0.702 41.530 40.800 0.047 0.000 1.282 81 D HN -0.302 nan 8.370 nan 0.000 0.619 82 N N -1.237 117.490 118.700 0.046 0.000 2.448 82 N HA 0.628 5.368 4.740 0.000 0.000 0.279 82 N C -1.148 174.369 175.510 0.011 0.000 1.025 82 N CA -0.495 52.579 53.050 0.039 0.000 0.898 82 N CB 2.013 40.537 38.487 0.061 0.000 1.303 82 N HN 0.640 nan 8.380 nan 0.000 0.495 83 A N 1.214 124.017 122.820 -0.028 0.000 2.483 83 A HA 0.998 5.319 4.320 0.000 0.000 0.286 83 A C -1.260 176.295 177.584 -0.049 0.000 1.207 83 A CA -0.625 51.386 52.037 -0.042 0.000 0.764 83 A CB 1.416 20.369 19.000 -0.078 0.000 1.341 83 A HN 0.669 nan 8.150 nan 0.000 0.428 84 A N -1.027 121.762 122.820 -0.052 0.000 2.612 84 A HA 0.667 4.987 4.320 0.000 0.000 0.293 84 A C -1.626 175.913 177.584 -0.075 0.000 1.075 84 A CA -0.349 51.650 52.037 -0.064 0.000 0.680 84 A CB 0.920 19.887 19.000 -0.055 0.000 1.279 84 A HN 1.481 nan 8.150 nan 0.000 0.411 85 V N 1.310 121.159 119.914 -0.108 0.000 2.555 85 V HA 0.506 4.626 4.120 0.000 0.000 0.302 85 V C -0.668 175.347 176.094 -0.131 0.000 1.038 85 V CA -0.347 61.878 62.300 -0.125 0.000 0.887 85 V CB 1.523 33.244 31.823 -0.169 0.000 0.991 85 V HN 0.690 nan 8.190 nan 0.000 0.434 86 I N 5.932 126.438 120.570 -0.108 0.000 2.499 86 I HA 0.519 4.689 4.170 0.000 0.000 0.296 86 I C 0.030 176.078 176.117 -0.115 0.000 0.992 86 I CA 0.009 61.249 61.300 -0.099 0.000 1.297 86 I CB 1.232 39.190 38.000 -0.070 0.000 1.410 86 I HN 0.470 nan 8.210 nan 0.000 0.507 87 I N 1.463 121.966 120.570 -0.111 0.000 3.264 87 I HA 0.624 4.794 4.170 0.000 0.000 0.315 87 I C -1.121 174.955 176.117 -0.069 0.000 1.154 87 I CA -0.872 60.362 61.300 -0.111 0.000 0.962 87 I CB 1.674 39.578 38.000 -0.160 0.000 1.265 87 I HN 0.610 nan 8.210 nan 0.000 0.463 88 N N 0.773 119.442 118.700 -0.053 0.000 2.502 88 N HA 0.218 4.958 4.740 0.000 0.000 0.280 88 N C -0.098 175.403 175.510 -0.015 0.000 1.223 88 N CA -0.606 52.426 53.050 -0.030 0.000 0.966 88 N CB 0.100 38.573 38.487 -0.024 0.000 1.203 88 N HN 0.568 nan 8.380 nan 0.000 0.565 89 N N -0.916 117.779 118.700 -0.007 0.000 2.659 89 N HA -0.127 4.613 4.740 0.000 0.000 0.194 89 N C -0.140 175.377 175.510 0.013 0.000 1.140 89 N CA 0.915 53.967 53.050 0.003 0.000 0.936 89 N CB -0.126 38.362 38.487 0.002 0.000 0.970 89 N HN 0.550 nan 8.380 nan 0.000 0.449 90 Q N -0.363 119.445 119.800 0.013 0.000 2.110 90 Q HA 0.260 4.600 4.340 0.000 0.000 0.232 90 Q C -0.386 175.638 176.000 0.041 0.000 0.810 90 Q CA -0.286 55.532 55.803 0.025 0.000 1.083 90 Q CB 0.887 29.635 28.738 0.016 0.000 1.193 90 Q HN 0.030 nan 8.270 nan 0.000 0.471 91 L N 0.254 121.498 121.223 0.035 0.000 4.232 91 L HA -0.253 4.087 4.340 0.000 0.000 0.415 91 L C -0.742 176.120 176.870 -0.014 0.000 1.168 91 L CA 1.510 56.381 54.840 0.051 0.000 0.966 91 L CB -2.509 39.683 42.059 0.221 0.000 2.052 91 L HN 0.444 nan 8.230 nan 0.000 0.887 92 E N 1.761 121.941 120.200 -0.033 0.000 2.158 92 E HA 0.421 4.771 4.350 0.000 0.000 0.271 92 E C -2.001 174.549 176.600 -0.083 0.000 0.911 92 E CA -2.052 54.324 56.400 -0.040 0.000 0.767 92 E CB 1.378 31.069 29.700 -0.014 0.000 1.120 92 E HN 0.071 nan 8.360 nan 0.000 0.405 93 P HA -0.081 nan 4.420 nan 0.000 0.264 93 P C -0.036 177.213 177.300 -0.085 0.000 1.183 93 P CA 0.151 63.178 63.100 -0.122 0.000 0.763 93 P CB 0.804 32.429 31.700 -0.125 0.000 0.807 94 R N 1.649 122.101 120.500 -0.079 0.000 2.313 94 R HA 0.133 4.473 4.340 0.000 0.000 0.199 94 R C 1.352 177.618 176.300 -0.057 0.000 0.958 94 R CA 0.340 56.404 56.100 -0.059 0.000 1.047 94 R CB -0.036 30.233 30.300 -0.052 0.000 0.955 94 R HN 0.558 nan 8.270 nan 0.000 0.481 95 G N -0.201 108.555 108.800 -0.072 0.000 2.887 95 G HA2 0.280 4.240 3.960 0.000 0.000 0.277 95 G HA3 0.280 4.240 3.960 0.000 0.000 0.277 95 G C 0.232 175.082 174.900 -0.084 0.000 1.346 95 G CA -0.172 44.882 45.100 -0.076 0.000 1.058 95 G HN 0.101 nan 8.290 nan 0.000 0.535 96 T N -2.947 111.548 114.554 -0.099 0.000 3.403 96 T HA 0.445 4.795 4.350 0.000 0.000 0.308 96 T C 0.291 174.915 174.700 -0.126 0.000 0.952 96 T CA -0.383 61.662 62.100 -0.092 0.000 0.970 96 T CB 0.245 69.074 68.868 -0.064 0.000 1.189 96 T HN 0.411 nan 8.240 nan 0.000 0.528 97 R N 0.939 121.320 120.500 -0.197 0.000 2.764 97 R HA 0.764 5.104 4.340 0.000 0.000 0.270 97 R C -1.581 174.471 176.300 -0.413 0.000 1.014 97 R CA -0.696 55.223 56.100 -0.303 0.000 0.904 97 R CB 2.234 32.300 30.300 -0.389 0.000 1.236 97 R HN 0.344 nan 8.270 nan 0.000 0.466 98 V N -1.330 118.301 119.914 -0.471 0.000 2.851 98 V HA 0.685 4.805 4.120 0.000 0.000 0.307 98 V C -1.126 174.704 176.094 -0.440 0.000 1.129 98 V CA -0.973 61.065 62.300 -0.438 0.000 0.932 98 V CB 1.715 33.414 31.823 -0.208 0.000 1.024 98 V HN 0.533 nan 8.190 nan 0.000 0.426 99 F N 2.246 122.177 119.950 -0.031 0.000 2.457 99 F HA 0.978 5.505 4.527 -0.000 0.000 0.330 99 F C 1.198 176.979 175.800 -0.031 0.000 1.069 99 F CA 0.147 58.133 58.000 -0.023 0.000 1.009 99 F CB 1.170 40.159 39.000 -0.019 0.000 1.276 99 F HN 1.297 nan 8.300 nan 0.000 0.492 100 G N 1.467 110.389 108.800 0.204 0.000 2.870 100 G HA2 -0.105 3.855 3.960 0.000 0.000 0.685 100 G HA3 -0.105 3.855 3.960 0.000 0.000 0.685 100 G C -2.795 172.131 174.900 0.044 0.000 1.556 100 G CA -1.295 43.862 45.100 0.095 0.000 1.042 100 G HN 0.518 nan 8.290 nan 0.000 0.592 101 P HA 0.459 nan 4.420 nan 0.000 0.272 101 P C 0.284 177.559 177.300 -0.042 0.000 1.248 101 P CA 0.670 63.821 63.100 0.086 0.000 0.799 101 P CB 1.052 32.897 31.700 0.241 0.000 0.997 102 V N -4.650 115.277 119.914 0.022 0.000 3.120 102 V HA 0.768 4.888 4.120 0.000 0.000 0.303 102 V C -0.839 175.332 176.094 0.128 0.000 1.238 102 V CA -1.313 60.946 62.300 -0.069 0.000 1.008 102 V CB 1.373 33.165 31.823 -0.051 0.000 1.064 102 V HN 0.719 nan 8.190 nan 0.000 0.434 103 A N 3.711 126.625 122.820 0.157 0.000 2.409 103 A HA 0.531 4.851 4.320 0.000 0.000 0.267 103 A C 1.210 178.877 177.584 0.138 0.000 1.127 103 A CA 0.125 52.310 52.037 0.245 0.000 0.795 103 A CB 0.176 19.331 19.000 0.258 0.000 1.061 103 A HN 1.449 nan 8.150 nan 0.000 0.502 104 R N 1.300 121.868 120.500 0.114 0.000 2.397 104 R HA -0.131 4.209 4.340 0.000 0.000 0.213 104 R C -0.005 176.332 176.300 0.061 0.000 1.102 104 R CA 1.635 57.780 56.100 0.076 0.000 1.040 104 R CB -0.151 30.184 30.300 0.058 0.000 0.844 104 R HN 0.619 nan 8.270 nan 0.000 0.478 105 E N 1.157 121.399 120.200 0.070 0.000 2.396 105 E HA -0.122 4.228 4.350 0.000 0.000 0.200 105 E C 1.603 178.228 176.600 0.042 0.000 1.023 105 E CA 0.914 57.344 56.400 0.051 0.000 0.857 105 E CB -0.182 29.555 29.700 0.062 0.000 0.775 105 E HN 0.504 nan 8.360 nan 0.000 0.525 106 L N -0.385 120.881 121.223 0.073 0.000 2.084 106 L HA 0.028 4.368 4.340 0.000 0.000 0.202 106 L C 2.579 179.469 176.870 0.034 0.000 1.074 106 L CA 0.862 55.765 54.840 0.104 0.000 0.757 106 L CB -0.505 41.669 42.059 0.191 0.000 0.918 106 L HN 0.049 nan 8.230 nan 0.000 0.444 107 R N 1.187 121.713 120.500 0.043 0.000 2.133 107 R HA -0.244 4.096 4.340 0.000 0.000 0.245 107 R C 1.947 178.233 176.300 -0.023 0.000 1.137 107 R CA 2.293 58.405 56.100 0.020 0.000 0.947 107 R CB -0.403 29.910 30.300 0.022 0.000 0.865 107 R HN 0.434 nan 8.270 nan 0.000 0.437 108 E N 0.363 120.546 120.200 -0.029 0.000 2.485 108 E HA -0.099 4.251 4.350 0.000 0.000 0.194 108 E C 0.425 176.967 176.600 -0.096 0.000 1.098 108 E CA 0.625 56.996 56.400 -0.048 0.000 0.878 108 E CB 0.297 29.980 29.700 -0.029 0.000 0.939 108 E HN 0.291 nan 8.360 nan 0.000 0.503 109 K N -0.299 120.006 120.400 -0.158 0.000 2.360 109 K HA 0.164 4.484 4.320 0.000 0.000 0.196 109 K C 1.006 177.339 176.600 -0.445 0.000 1.049 109 K CA 0.623 56.728 56.287 -0.303 0.000 1.049 109 K CB 0.992 33.267 32.500 -0.374 0.000 0.881 109 K HN 0.315 nan 8.250 nan 0.000 0.542 110 G N 1.500 110.112 108.800 -0.313 0.000 2.148 110 G HA2 -0.190 3.770 3.960 0.000 0.000 0.203 110 G HA3 -0.190 3.770 3.960 0.000 0.000 0.203 110 G C -0.289 174.509 174.900 -0.169 0.000 0.993 110 G CA -0.515 44.439 45.100 -0.243 0.000 0.661 110 G HN 0.124 nan 8.290 nan 0.000 0.518 111 F N 1.880 121.827 119.950 -0.005 0.000 2.441 111 F HA 0.542 5.069 4.527 0.000 0.000 0.337 111 F C 1.764 177.558 175.800 -0.011 0.000 1.182 111 F CA -1.540 56.454 58.000 -0.010 0.000 1.279 111 F CB 0.240 39.233 39.000 -0.011 0.000 1.614 111 F HN -0.037 nan 8.300 nan 0.000 0.574 112 M N 0.102 119.804 119.600 0.171 0.000 2.066 112 M HA -0.187 4.293 4.480 0.000 0.000 0.259 112 M C 2.436 178.778 176.300 0.070 0.000 1.074 112 M CA 1.394 56.748 55.300 0.090 0.000 1.114 112 M CB -0.837 31.796 32.600 0.055 0.000 1.306 112 M HN 0.220 nan 8.290 nan 0.000 0.411 113 K N 0.737 121.175 120.400 0.062 0.000 2.108 113 K HA -0.223 4.097 4.320 0.000 0.000 0.219 113 K C 1.547 178.145 176.600 -0.003 0.000 1.054 113 K CA 1.997 58.296 56.287 0.020 0.000 0.945 113 K CB -0.746 31.759 32.500 0.008 0.000 0.728 113 K HN 0.243 nan 8.250 nan 0.000 0.462 114 I N -0.573 119.997 120.570 -0.000 0.000 2.094 114 I HA -0.244 3.926 4.170 0.000 0.000 0.234 114 I C 2.218 178.330 176.117 -0.007 0.000 1.063 114 I CA 1.133 62.413 61.300 -0.033 0.000 1.328 114 I CB -0.830 37.142 38.000 -0.047 0.000 1.058 114 I HN -0.067 nan 8.210 nan 0.000 0.400 115 V N 1.120 121.053 119.914 0.032 0.000 2.252 115 V HA -0.372 3.748 4.120 0.000 0.000 0.255 115 V C 2.523 178.626 176.094 0.015 0.000 1.071 115 V CA 2.525 64.844 62.300 0.031 0.000 1.050 115 V CB -1.490 30.364 31.823 0.051 0.000 0.654 115 V HN 0.669 nan 8.190 nan 0.000 0.448 116 S N -0.788 114.920 115.700 0.014 0.000 2.500 116 S HA -0.057 4.413 4.470 0.000 0.000 0.239 116 S C 1.645 176.240 174.600 -0.010 0.000 0.989 116 S CA 1.399 59.602 58.200 0.005 0.000 0.951 116 S CB -0.350 62.854 63.200 0.006 0.000 0.759 116 S HN 0.517 nan 8.310 nan 0.000 0.523 117 L N 0.369 121.579 121.223 -0.022 0.000 2.609 117 L HA 0.457 4.797 4.340 0.000 0.000 0.230 117 L C 1.371 178.210 176.870 -0.052 0.000 1.087 117 L CA 0.200 55.013 54.840 -0.045 0.000 0.874 117 L CB -0.155 41.862 42.059 -0.070 0.000 1.114 117 L HN 0.341 nan 8.230 nan 0.000 0.488 118 A N 0.812 123.612 122.820 -0.034 0.000 2.448 118 A HA 0.226 4.546 4.320 0.000 0.000 0.239 118 A C -1.558 176.022 177.584 -0.006 0.000 1.080 118 A CA -0.572 51.450 52.037 -0.025 0.000 0.779 118 A CB -0.425 18.571 19.000 -0.007 0.000 1.026 118 A HN 0.086 nan 8.150 nan 0.000 0.499 119 P HA 0.104 nan 4.420 nan 0.000 0.255 119 P C -0.242 177.079 177.300 0.034 0.000 1.248 119 P CA 0.597 63.711 63.100 0.024 0.000 0.807 119 P CB 0.227 31.952 31.700 0.042 0.000 1.150 120 E N -0.466 119.756 120.200 0.037 0.000 3.546 120 E HA 0.122 4.472 4.350 0.000 0.000 0.348 120 E C -1.945 174.692 176.600 0.061 0.000 1.092 120 E CA -0.367 56.062 56.400 0.047 0.000 0.878 120 E CB 0.842 30.575 29.700 0.055 0.000 1.210 120 E HN -0.293 nan 8.360 nan 0.000 0.497 121 V N 5.896 125.846 119.914 0.059 0.000 2.277 121 V HA 0.374 4.494 4.120 0.000 0.000 0.269 121 V C 0.607 176.750 176.094 0.082 0.000 1.036 121 V CA -0.434 61.910 62.300 0.073 0.000 0.821 121 V CB 0.102 31.960 31.823 0.058 0.000 1.052 121 V HN 0.493 nan 8.190 nan 0.000 0.462 122 L N 0.000 121.294 121.223 0.119 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.895 54.840 0.091 0.000 0.813 122 L CB 0.000 42.110 42.059 0.085 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502