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 1uie_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRGGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.654 176.600 0.090 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.447 32.500 -0.087 0.000 1.064 2 V N 5.316 125.258 119.914 0.047 0.000 2.318 2 V HA 0.374 4.486 4.120 -0.014 0.000 0.271 2 V C -0.150 176.004 176.094 0.100 0.000 1.030 2 V CA -0.498 61.883 62.300 0.136 0.000 0.844 2 V CB -0.080 31.806 31.823 0.105 0.000 1.015 2 V HN 0.544 nan 8.190 nan 0.000 0.460 3 F N 2.655 122.635 119.950 0.049 0.000 2.444 3 F HA 0.539 5.067 4.527 0.001 0.000 0.331 3 F C 1.314 177.051 175.800 -0.105 0.000 1.167 3 F CA 0.628 58.597 58.000 -0.051 0.000 1.262 3 F CB 0.716 39.636 39.000 -0.133 0.000 1.196 3 F HN 0.522 nan 8.300 nan 0.000 0.583 4 G N 1.445 110.261 108.800 0.026 0.000 2.477 4 G HA2 0.281 4.232 3.960 -0.014 0.000 0.304 4 G HA3 0.281 4.232 3.960 -0.014 0.000 0.304 4 G C 0.671 175.422 174.900 -0.248 0.000 1.175 4 G CA -0.626 44.445 45.100 -0.048 0.000 0.907 4 G HN 0.733 nan 8.290 nan 0.000 0.509 5 R N -0.175 120.163 120.500 -0.271 0.000 2.097 5 R HA -0.151 4.181 4.340 -0.014 0.000 0.236 5 R C 2.414 178.605 176.300 -0.182 0.000 1.135 5 R CA 2.385 58.278 56.100 -0.345 0.000 0.934 5 R CB -0.681 29.639 30.300 0.033 0.000 0.846 5 R HN 0.550 nan 8.270 nan 0.000 0.431 6 c N 0.379 118.943 118.600 -0.060 0.000 2.435 6 c HA -0.023 4.539 4.570 -0.014 0.000 0.279 6 c C 2.525 176.605 174.090 -0.017 0.000 1.321 6 c CA 0.685 57.002 56.329 -0.021 0.000 1.752 6 c CB -0.806 41.705 42.510 0.002 0.000 1.959 6 c HN 0.659 nan 8.230 nan 0.000 0.500 7 E N 0.726 120.923 120.200 -0.004 0.000 2.077 7 E HA -0.234 4.107 4.350 -0.014 0.000 0.193 7 E C 2.049 178.733 176.600 0.141 0.000 0.989 7 E CA 1.062 57.501 56.400 0.064 0.000 0.800 7 E CB -0.163 29.575 29.700 0.063 0.000 0.746 7 E HN 0.536 nan 8.360 nan 0.000 0.452 8 L N 0.760 122.020 121.223 0.062 0.000 2.056 8 L HA -0.039 4.293 4.340 -0.014 0.000 0.207 8 L C 2.301 179.066 176.870 -0.176 0.000 1.078 8 L CA 2.039 56.773 54.840 -0.177 0.000 0.749 8 L CB -0.626 41.153 42.059 -0.467 0.000 0.901 8 L HN 0.174 nan 8.230 nan 0.000 0.433 9 A N -0.305 122.445 122.820 -0.116 0.000 1.908 9 A HA -0.187 4.125 4.320 -0.014 0.000 0.218 9 A C 2.454 180.009 177.584 -0.048 0.000 1.181 9 A CA 2.057 54.058 52.037 -0.060 0.000 0.627 9 A CB -1.240 17.756 19.000 -0.007 0.000 0.818 9 A HN 0.588 nan 8.150 nan 0.000 0.445 10 A N -0.321 122.483 122.820 -0.027 0.000 1.898 10 A HA 0.187 4.499 4.320 -0.014 0.000 0.216 10 A C 2.518 180.084 177.584 -0.030 0.000 1.181 10 A CA 2.084 54.111 52.037 -0.016 0.000 0.620 10 A CB -1.026 17.977 19.000 0.004 0.000 0.819 10 A HN 1.088 nan 8.150 nan 0.000 0.442 11 A N -0.574 122.230 122.820 -0.027 0.000 1.902 11 A HA -0.104 4.207 4.320 -0.014 0.000 0.217 11 A C 2.257 179.765 177.584 -0.128 0.000 1.181 11 A CA 1.795 53.805 52.037 -0.045 0.000 0.623 11 A CB -0.528 18.472 19.000 0.001 0.000 0.818 11 A HN 0.535 nan 8.150 nan 0.000 0.443 12 M N -0.971 118.522 119.600 -0.178 0.000 2.175 12 M HA -0.117 4.354 4.480 -0.014 0.000 0.264 12 M C 2.268 178.447 176.300 -0.202 0.000 1.063 12 M CA 1.866 57.022 55.300 -0.240 0.000 1.119 12 M CB -0.273 32.173 32.600 -0.257 0.000 1.377 12 M HN 0.468 nan 8.290 nan 0.000 0.415 13 K N 0.816 121.143 120.400 -0.122 0.000 2.026 13 K HA -0.202 4.110 4.320 -0.014 0.000 0.208 13 K C 2.159 178.711 176.600 -0.079 0.000 1.048 13 K CA 1.469 57.707 56.287 -0.081 0.000 0.929 13 K CB -0.156 32.322 32.500 -0.035 0.000 0.713 13 K HN 0.181 nan 8.250 nan 0.000 0.439 14 R N -0.061 120.397 120.500 -0.070 0.000 2.152 14 R HA -0.090 4.242 4.340 -0.014 0.000 0.232 14 R C 1.908 178.158 176.300 -0.083 0.000 1.117 14 R CA 1.681 57.746 56.100 -0.058 0.000 0.981 14 R CB -0.444 29.831 30.300 -0.042 0.000 0.870 14 R HN 0.340 nan 8.270 nan 0.000 0.451 15 G N -0.899 107.825 108.800 -0.127 0.000 2.744 15 G HA2 0.083 4.035 3.960 -0.014 0.000 0.211 15 G HA3 0.083 4.035 3.960 -0.014 0.000 0.211 15 G C 0.871 175.654 174.900 -0.195 0.000 1.143 15 G CA 0.408 45.407 45.100 -0.168 0.000 0.788 15 G HN 0.582 nan 8.290 nan 0.000 0.534 16 G N -0.353 108.352 108.800 -0.159 0.000 2.132 16 G HA2 -0.258 3.694 3.960 -0.014 0.000 0.234 16 G HA3 -0.258 3.694 3.960 -0.014 0.000 0.234 16 G C 1.046 175.844 174.900 -0.171 0.000 0.989 16 G CA 0.354 45.382 45.100 -0.121 0.000 0.676 16 G HN 0.394 nan 8.290 nan 0.000 0.522 17 L N 0.006 121.039 121.223 -0.316 0.000 2.341 17 L HA 0.155 4.487 4.340 -0.014 0.000 0.214 17 L C 1.349 178.115 176.870 -0.174 0.000 1.115 17 L CA 0.393 54.922 54.840 -0.518 0.000 0.820 17 L CB -0.099 41.325 42.059 -1.058 0.000 0.944 17 L HN 0.274 nan 8.230 nan 0.000 0.452 18 D N 1.338 121.714 120.400 -0.039 0.000 2.451 18 D HA -0.108 4.524 4.640 -0.014 0.000 0.254 18 D C 0.627 177.023 176.300 0.161 0.000 1.204 18 D CA 0.554 54.614 54.000 0.100 0.000 0.896 18 D CB 0.156 40.993 40.800 0.061 0.000 1.136 18 D HN 0.072 nan 8.370 nan 0.000 0.499 19 N N 2.240 121.088 118.700 0.247 0.000 2.753 19 N HA -0.318 4.413 4.740 -0.014 0.000 0.251 19 N C -0.686 174.957 175.510 0.222 0.000 1.097 19 N CA 0.435 53.611 53.050 0.209 0.000 0.786 19 N CB -1.779 36.772 38.487 0.107 0.000 1.137 19 N HN 0.565 nan 8.380 nan 0.000 0.566 20 Y N 2.225 122.649 120.300 0.207 0.000 2.544 20 Y HA 0.051 4.594 4.550 -0.013 0.000 0.330 20 Y C 1.287 177.369 175.900 0.303 0.000 1.136 20 Y CA 0.400 58.602 58.100 0.169 0.000 1.417 20 Y CB 0.459 38.949 38.460 0.050 0.000 1.229 20 Y HN 0.041 nan 8.280 nan 0.000 0.532 21 R N 3.911 124.248 120.500 -0.273 0.000 3.758 21 R HA -0.205 4.127 4.340 -0.014 0.000 0.299 21 R C 0.991 177.290 176.300 -0.001 0.000 1.182 21 R CA 0.991 57.047 56.100 -0.073 0.000 0.809 21 R CB -2.184 28.209 30.300 0.154 0.000 1.249 21 R HN 1.469 nan 8.270 nan 0.000 0.497 22 G N -1.529 107.254 108.800 -0.029 0.000 2.179 22 G HA2 -0.378 3.574 3.960 -0.014 0.000 0.260 22 G HA3 -0.378 3.574 3.960 -0.014 0.000 0.260 22 G C -0.191 174.603 174.900 -0.177 0.000 0.977 22 G CA 0.516 45.539 45.100 -0.128 0.000 0.641 22 G HN 0.376 nan 8.290 nan 0.000 0.533 23 Y N 2.392 122.758 120.300 0.109 0.000 2.404 23 Y HA 0.518 5.060 4.550 -0.014 0.000 0.344 23 Y C 1.280 177.295 175.900 0.193 0.000 0.970 23 Y CA -0.205 57.933 58.100 0.064 0.000 1.180 23 Y CB 1.094 39.453 38.460 -0.168 0.000 1.138 23 Y HN 0.375 nan 8.280 nan 0.000 0.510 24 S N 2.349 118.196 115.700 0.245 0.000 2.580 24 S HA -0.021 4.440 4.470 -0.014 0.000 0.266 24 S C 1.148 175.948 174.600 0.332 0.000 1.354 24 S CA -0.714 57.632 58.200 0.243 0.000 1.008 24 S CB 0.721 64.021 63.200 0.167 0.000 0.898 24 S HN 0.743 nan 8.310 nan 0.000 0.555 25 L N 2.534 123.936 121.223 0.298 0.000 2.081 25 L HA 0.067 4.399 4.340 -0.014 0.000 0.212 25 L C 2.498 179.527 176.870 0.265 0.000 1.080 25 L CA 2.408 57.431 54.840 0.304 0.000 0.754 25 L CB -1.561 40.599 42.059 0.168 0.000 0.893 25 L HN 1.022 nan 8.230 nan 0.000 0.433 26 G N -1.278 107.661 108.800 0.232 0.000 2.442 26 G HA2 -0.344 3.608 3.960 -0.014 0.000 0.219 26 G HA3 -0.344 3.608 3.960 -0.014 0.000 0.219 26 G C 1.416 176.437 174.900 0.200 0.000 1.141 26 G CA 1.079 46.337 45.100 0.263 0.000 0.763 26 G HN 0.523 nan 8.290 nan 0.000 0.554 27 N N -0.080 118.712 118.700 0.153 0.000 2.069 27 N HA -0.134 4.598 4.740 -0.014 0.000 0.191 27 N C 1.876 177.268 175.510 -0.197 0.000 1.031 27 N CA 1.596 54.678 53.050 0.052 0.000 0.852 27 N CB -0.267 38.169 38.487 -0.084 0.000 1.018 27 N HN 0.620 nan 8.380 nan 0.000 0.423 28 W N 0.340 121.567 121.300 -0.122 0.000 2.381 28 W HA -0.023 4.628 4.660 -0.014 0.000 0.301 28 W C 2.067 178.434 176.519 -0.253 0.000 1.205 28 W CA 0.200 57.382 57.345 -0.271 0.000 1.285 28 W CB -0.666 28.643 29.460 -0.252 0.000 1.133 28 W HN -0.135 nan 8.180 nan 0.000 0.521 29 V N -0.506 119.427 119.914 0.032 0.000 2.427 29 V HA -0.311 3.801 4.120 -0.014 0.000 0.248 29 V C 2.161 178.040 176.094 -0.359 0.000 1.051 29 V CA 1.681 63.944 62.300 -0.063 0.000 1.048 29 V CB -1.079 30.766 31.823 0.037 0.000 0.666 29 V HN 0.428 nan 8.190 nan 0.000 0.456 30 c N 0.430 118.676 118.600 -0.589 0.000 2.429 30 c HA -0.082 4.480 4.570 -0.014 0.000 0.277 30 c C 3.083 176.866 174.090 -0.512 0.000 1.262 30 c CA 0.911 56.631 56.329 -1.015 0.000 1.733 30 c CB -1.148 41.059 42.510 -0.505 0.000 2.010 30 c HN 0.575 nan 8.230 nan 0.000 0.483 31 A N 0.374 123.055 122.820 -0.232 0.000 1.902 31 A HA 0.109 4.421 4.320 -0.014 0.000 0.217 31 A C 2.481 179.928 177.584 -0.229 0.000 1.181 31 A CA 2.226 54.168 52.037 -0.158 0.000 0.623 31 A CB -1.186 17.608 19.000 -0.344 0.000 0.818 31 A HN 0.837 nan 8.150 nan 0.000 0.443 32 A N -0.015 122.662 122.820 -0.239 0.000 1.902 32 A HA -0.168 4.143 4.320 -0.014 0.000 0.217 32 A C 2.066 179.452 177.584 -0.330 0.000 1.181 32 A CA 2.444 54.387 52.037 -0.157 0.000 0.623 32 A CB -0.452 18.550 19.000 0.003 0.000 0.818 32 A HN 0.473 nan 8.150 nan 0.000 0.443 33 K N -0.429 119.562 120.400 -0.683 0.000 2.020 33 K HA -0.145 4.167 4.320 -0.014 0.000 0.212 33 K C 1.324 177.393 176.600 -0.886 0.000 1.050 33 K CA 2.033 57.505 56.287 -1.359 0.000 0.929 33 K CB -0.728 30.704 32.500 -1.779 0.000 0.714 33 K HN 0.358 nan 8.250 nan 0.000 0.443 34 F N 1.153 120.888 119.950 -0.358 0.000 2.558 34 F HA 0.080 4.600 4.527 -0.012 0.000 0.298 34 F C 2.091 177.821 175.800 -0.117 0.000 1.119 34 F CA 0.669 58.553 58.000 -0.193 0.000 1.451 34 F CB -0.103 38.818 39.000 -0.133 0.000 1.091 34 F HN 0.128 nan 8.300 nan 0.000 0.563 35 E N -0.476 119.728 120.200 0.006 0.000 2.102 35 E HA -0.022 4.320 4.350 -0.014 0.000 0.190 35 E C 1.931 178.538 176.600 0.012 0.000 0.971 35 E CA 1.487 57.916 56.400 0.048 0.000 0.821 35 E CB -0.177 29.563 29.700 0.067 0.000 0.777 35 E HN 0.389 nan 8.360 nan 0.000 0.460 36 S N -0.648 115.019 115.700 -0.055 0.000 2.787 36 S HA 0.100 4.562 4.470 -0.014 0.000 0.255 36 S C 0.435 174.985 174.600 -0.083 0.000 1.051 36 S CA 0.165 58.345 58.200 -0.033 0.000 1.124 36 S CB 0.232 63.440 63.200 0.014 0.000 1.104 36 S HN 0.073 nan 8.310 nan 0.000 0.623 37 N N 1.159 119.714 118.700 -0.242 0.000 2.754 37 N HA -0.219 4.513 4.740 -0.014 0.000 0.248 37 N C -0.450 174.920 175.510 -0.234 0.000 1.093 37 N CA 0.882 53.716 53.050 -0.360 0.000 0.699 37 N CB -2.423 35.973 38.487 -0.151 0.000 1.016 37 N HN 0.565 nan 8.380 nan 0.000 0.552 38 F N -2.803 117.119 119.950 -0.046 0.000 2.988 38 F HA -0.264 4.254 4.527 -0.014 0.000 0.287 38 F C 0.835 176.691 175.800 0.093 0.000 0.781 38 F CA 1.001 59.005 58.000 0.005 0.000 1.221 38 F CB -2.134 36.896 39.000 0.049 0.000 1.392 38 F HN 0.555 nan 8.300 nan 0.000 0.425 39 N N 0.341 119.159 118.700 0.197 0.000 2.444 39 N HA 0.282 5.013 4.740 -0.014 0.000 0.262 39 N C 1.274 176.874 175.510 0.150 0.000 0.974 39 N CA 0.594 53.746 53.050 0.171 0.000 0.933 39 N CB 1.061 39.611 38.487 0.105 0.000 1.137 39 N HN 0.216 nan 8.380 nan 0.000 0.498 40 T N 0.910 115.576 114.554 0.187 0.000 2.881 40 T HA -0.149 4.193 4.350 -0.014 0.000 0.270 40 T C 1.180 175.957 174.700 0.128 0.000 1.068 40 T CA 1.125 63.321 62.100 0.159 0.000 1.131 40 T CB -0.023 68.965 68.868 0.200 0.000 0.871 40 T HN 0.589 nan 8.240 nan 0.000 0.479 41 Q N 0.816 120.684 119.800 0.113 0.000 2.360 41 Q HA 0.458 4.790 4.340 -0.014 0.000 0.202 41 Q C 0.835 176.886 176.000 0.085 0.000 0.915 41 Q CA -0.177 55.686 55.803 0.100 0.000 0.943 41 Q CB 0.130 28.916 28.738 0.081 0.000 1.064 41 Q HN 0.706 nan 8.270 nan 0.000 0.511 42 A N 1.727 124.592 122.820 0.076 0.000 2.511 42 A HA 0.285 4.597 4.320 -0.014 0.000 0.242 42 A C 0.400 177.994 177.584 0.017 0.000 1.069 42 A CA 0.309 52.372 52.037 0.044 0.000 0.763 42 A CB 0.165 19.189 19.000 0.039 0.000 1.001 42 A HN 0.231 nan 8.150 nan 0.000 0.498 43 T N 0.013 114.543 114.554 -0.040 0.000 2.900 43 T HA 0.701 5.042 4.350 -0.014 0.000 0.303 43 T C -0.907 173.711 174.700 -0.137 0.000 1.142 43 T CA -0.987 61.013 62.100 -0.168 0.000 1.007 43 T CB 1.460 70.186 68.868 -0.237 0.000 1.156 43 T HN 0.611 nan 8.240 nan 0.000 0.490 44 N N 0.037 118.628 118.700 -0.182 0.000 2.425 44 N HA 0.528 5.259 4.740 -0.014 0.000 0.289 44 N C -1.303 174.136 175.510 -0.118 0.000 1.074 44 N CA -0.805 52.183 53.050 -0.105 0.000 0.905 44 N CB 2.280 40.738 38.487 -0.048 0.000 1.586 44 N HN 0.683 nan 8.380 nan 0.000 0.490 45 R N 1.671 122.122 120.500 -0.083 0.000 2.410 45 R HA 0.418 4.749 4.340 -0.014 0.000 0.288 45 R C -0.625 175.657 176.300 -0.031 0.000 1.051 45 R CA -0.266 55.797 56.100 -0.062 0.000 1.021 45 R CB 0.352 30.626 30.300 -0.043 0.000 1.032 45 R HN 0.524 nan 8.270 nan 0.000 0.481 46 N N 1.062 119.751 118.700 -0.018 0.000 2.459 46 N HA 0.182 4.913 4.740 -0.014 0.000 0.288 46 N C 0.155 175.664 175.510 -0.002 0.000 1.186 46 N CA -0.542 52.506 53.050 -0.002 0.000 0.917 46 N CB 1.580 40.074 38.487 0.012 0.000 1.219 46 N HN 0.561 nan 8.380 nan 0.000 0.525 47 T N 0.113 114.669 114.554 0.003 0.000 2.788 47 T HA -0.161 4.181 4.350 -0.014 0.000 0.268 47 T C 0.864 175.563 174.700 -0.002 0.000 1.044 47 T CA 1.498 63.599 62.100 0.001 0.000 1.139 47 T CB -0.335 68.537 68.868 0.005 0.000 0.867 47 T HN 0.644 nan 8.240 nan 0.000 0.454 48 D N 0.309 120.708 120.400 -0.001 0.000 2.378 48 D HA 0.162 4.794 4.640 -0.014 0.000 0.227 48 D C 1.491 177.779 176.300 -0.020 0.000 1.012 48 D CA 0.848 54.842 54.000 -0.010 0.000 0.905 48 D CB -0.697 40.098 40.800 -0.009 0.000 0.895 48 D HN 0.474 nan 8.370 nan 0.000 0.532 49 G N -0.259 108.532 108.800 -0.014 0.000 2.213 49 G HA2 -0.284 3.668 3.960 -0.014 0.000 0.236 49 G HA3 -0.284 3.668 3.960 -0.014 0.000 0.236 49 G C 0.487 175.380 174.900 -0.011 0.000 0.991 49 G CA 0.380 45.471 45.100 -0.015 0.000 0.629 49 G HN 0.849 nan 8.290 nan 0.000 0.517 50 S N -0.271 115.421 115.700 -0.012 0.000 2.624 50 S HA 0.755 5.217 4.470 -0.014 0.000 0.263 50 S C 0.018 174.625 174.600 0.013 0.000 1.287 50 S CA 0.766 58.969 58.200 0.006 0.000 0.990 50 S CB 1.981 65.177 63.200 -0.007 0.000 0.950 50 S HN 0.766 nan 8.310 nan 0.000 0.561 51 T N 1.178 115.756 114.554 0.041 0.000 2.900 51 T HA 0.496 4.838 4.350 -0.014 0.000 0.295 51 T C -1.672 172.960 174.700 -0.114 0.000 1.044 51 T CA -0.742 61.297 62.100 -0.102 0.000 0.995 51 T CB 1.486 70.204 68.868 -0.250 0.000 1.072 51 T HN 0.629 nan 8.240 nan 0.000 0.473 52 D N 1.254 121.525 120.400 -0.215 0.000 2.168 52 D HA 0.459 5.091 4.640 -0.014 0.000 0.246 52 D C -0.990 175.155 176.300 -0.259 0.000 1.050 52 D CA -0.053 53.906 54.000 -0.068 0.000 0.857 52 D CB 1.150 41.959 40.800 0.015 0.000 1.169 52 D HN 0.413 nan 8.370 nan 0.000 0.453 53 Y N 0.217 120.575 120.300 0.096 0.000 2.425 53 Y HA 0.514 5.054 4.550 -0.015 0.000 0.344 53 Y C 1.104 177.056 175.900 0.086 0.000 0.969 53 Y CA -0.447 57.703 58.100 0.083 0.000 1.052 53 Y CB 2.157 40.663 38.460 0.077 0.000 1.215 53 Y HN 0.641 nan 8.280 nan 0.000 0.451 54 G N 1.768 110.700 108.800 0.220 0.000 2.741 54 G HA2 -0.313 3.639 3.960 -0.014 0.000 0.222 54 G HA3 -0.313 3.639 3.960 -0.014 0.000 0.222 54 G C 0.566 175.532 174.900 0.111 0.000 1.364 54 G CA -0.015 45.178 45.100 0.156 0.000 0.866 54 G HN 0.803 nan 8.290 nan 0.000 0.555 55 I N -0.256 120.361 120.570 0.078 0.000 2.248 55 I HA -0.076 4.086 4.170 -0.014 0.000 0.248 55 I C 2.158 178.288 176.117 0.022 0.000 1.107 55 I CA 2.100 63.421 61.300 0.035 0.000 1.373 55 I CB -0.107 37.869 38.000 -0.040 0.000 1.055 55 I HN 0.407 nan 8.210 nan 0.000 0.418 56 L N 0.183 121.443 121.223 0.062 0.000 2.857 56 L HA 0.206 4.537 4.340 -0.014 0.000 0.249 56 L C 0.120 177.182 176.870 0.321 0.000 1.172 56 L CA -0.153 54.750 54.840 0.105 0.000 0.980 56 L CB 0.068 42.167 42.059 0.067 0.000 1.299 56 L HN 0.175 nan 8.230 nan 0.000 0.535 57 Q N 1.115 121.051 119.800 0.227 0.000 2.439 57 Q HA -0.190 4.142 4.340 -0.014 0.000 0.325 57 Q C -0.123 176.028 176.000 0.253 0.000 1.372 57 Q CA 0.961 56.896 55.803 0.220 0.000 0.909 57 Q CB -1.650 27.202 28.738 0.190 0.000 1.167 57 Q HN 0.507 nan 8.270 nan 0.000 0.418 58 I N 1.089 121.819 120.570 0.267 0.000 2.533 58 I HA 0.030 4.192 4.170 -0.014 0.000 0.284 58 I C 1.351 177.658 176.117 0.316 0.000 1.109 58 I CA 0.085 61.523 61.300 0.231 0.000 1.412 58 I CB 0.435 38.551 38.000 0.192 0.000 1.396 58 I HN 0.159 nan 8.210 nan 0.000 0.543 59 N N 4.002 122.907 118.700 0.342 0.000 2.520 59 N HA -0.010 4.722 4.740 -0.014 0.000 0.273 59 N C 1.058 176.785 175.510 0.361 0.000 1.155 59 N CA -0.032 53.230 53.050 0.353 0.000 0.967 59 N CB 1.206 39.894 38.487 0.335 0.000 1.092 59 N HN 0.724 nan 8.380 nan 0.000 0.457 60 S N 3.520 119.383 115.700 0.271 0.000 2.453 60 S HA -0.097 4.365 4.470 -0.014 0.000 0.231 60 S C 1.780 176.371 174.600 -0.015 0.000 1.005 60 S CA 0.361 58.663 58.200 0.170 0.000 0.949 60 S CB -0.017 63.322 63.200 0.232 0.000 0.774 60 S HN 0.701 nan 8.310 nan 0.000 0.510 61 R N -0.241 120.192 120.500 -0.112 0.000 2.096 61 R HA -0.038 4.294 4.340 -0.014 0.000 0.235 61 R C 1.300 177.135 176.300 -0.775 0.000 1.127 61 R CA 1.870 57.695 56.100 -0.459 0.000 0.968 61 R CB -0.131 29.830 30.300 -0.565 0.000 0.861 61 R HN 0.635 nan 8.270 nan 0.000 0.440 62 W N -2.643 118.506 121.300 -0.252 0.000 3.063 62 W HA 0.209 4.861 4.660 -0.014 0.000 0.246 62 W C 1.304 177.382 176.519 -0.736 0.000 1.145 62 W CA -0.712 56.252 57.345 -0.634 0.000 1.510 62 W CB -0.223 28.565 29.460 -1.120 0.000 0.904 62 W HN 0.007 nan 8.180 nan 0.000 0.679 63 W N 0.120 121.542 121.300 0.204 0.000 2.683 63 W HA 0.231 4.883 4.660 -0.014 0.000 0.267 63 W C 0.863 177.415 176.519 0.055 0.000 1.243 63 W CA 0.145 57.562 57.345 0.119 0.000 1.380 63 W CB -0.427 29.096 29.460 0.105 0.000 1.063 63 W HN -0.302 nan 8.180 nan 0.000 0.599 64 c N -0.860 117.854 118.600 0.191 0.000 3.080 64 c HA 0.548 5.110 4.570 -0.014 0.000 0.307 64 c C -0.410 173.675 174.090 -0.008 0.000 1.311 64 c CA -1.310 55.061 56.329 0.069 0.000 1.533 64 c CB 1.101 43.624 42.510 0.021 0.000 1.970 64 c HN 0.262 nan 8.230 nan 0.000 0.467 65 N N 1.127 119.800 118.700 -0.045 0.000 2.425 65 N HA 0.285 5.017 4.740 -0.014 0.000 0.268 65 N C -0.447 175.008 175.510 -0.093 0.000 0.991 65 N CA 0.007 53.023 53.050 -0.058 0.000 0.931 65 N CB 1.302 39.762 38.487 -0.045 0.000 1.130 65 N HN 0.939 nan 8.380 nan 0.000 0.493 66 D N 2.528 122.889 120.400 -0.066 0.000 2.469 66 D HA 0.150 4.782 4.640 -0.014 0.000 0.213 66 D C 1.104 177.398 176.300 -0.011 0.000 1.135 66 D CA 0.277 54.243 54.000 -0.057 0.000 0.834 66 D CB -0.152 40.655 40.800 0.012 0.000 1.009 66 D HN 0.772 nan 8.370 nan 0.000 0.507 67 G N 2.099 110.887 108.800 -0.019 0.000 2.168 67 G HA2 -0.384 3.568 3.960 -0.014 0.000 0.263 67 G HA3 -0.384 3.568 3.960 -0.014 0.000 0.263 67 G C 0.839 175.736 174.900 -0.005 0.000 0.977 67 G CA 0.596 45.688 45.100 -0.014 0.000 0.659 67 G HN 0.678 nan 8.290 nan 0.000 0.533 68 R N -1.199 119.304 120.500 0.005 0.000 2.592 68 R HA 0.412 4.744 4.340 -0.014 0.000 0.439 68 R C -0.415 175.883 176.300 -0.003 0.000 0.995 68 R CA 0.223 56.327 56.100 0.006 0.000 1.141 68 R CB 0.071 30.386 30.300 0.024 0.000 1.495 68 R HN 0.149 nan 8.270 nan 0.000 0.579 69 T N 2.804 117.346 114.554 -0.020 0.000 2.977 69 T HA 0.358 4.700 4.350 -0.014 0.000 0.346 69 T C -2.661 171.991 174.700 -0.081 0.000 1.140 69 T CA -1.475 60.596 62.100 -0.047 0.000 1.040 69 T CB 1.762 70.602 68.868 -0.048 0.000 1.046 69 T HN 0.018 nan 8.240 nan 0.000 0.494 70 P HA 0.325 nan 4.420 nan 0.000 0.267 70 P C 1.105 178.328 177.300 -0.129 0.000 1.205 70 P CA 0.793 63.842 63.100 -0.085 0.000 0.765 70 P CB 0.436 32.097 31.700 -0.065 0.000 0.828 71 G N 1.733 110.451 108.800 -0.136 0.000 2.176 71 G HA2 -0.264 3.687 3.960 -0.014 0.000 0.253 71 G HA3 -0.264 3.687 3.960 -0.014 0.000 0.253 71 G C 0.530 175.266 174.900 -0.273 0.000 0.979 71 G CA 0.132 45.120 45.100 -0.187 0.000 0.641 71 G HN 0.770 nan 8.290 nan 0.000 0.530 72 S N -0.278 115.279 115.700 -0.238 0.000 2.558 72 S HA 0.356 4.817 4.470 -0.014 0.000 0.288 72 S C 1.708 176.169 174.600 -0.232 0.000 1.318 72 S CA 0.542 58.580 58.200 -0.270 0.000 1.056 72 S CB 0.565 63.668 63.200 -0.162 0.000 0.853 72 S HN 0.412 nan 8.310 nan 0.000 0.505 73 R N 2.258 122.602 120.500 -0.260 0.000 2.237 73 R HA 0.089 4.420 4.340 -0.014 0.000 0.195 73 R C 0.362 176.607 176.300 -0.091 0.000 0.956 73 R CA 0.232 56.242 56.100 -0.150 0.000 1.029 73 R CB -0.407 29.840 30.300 -0.088 0.000 0.972 73 R HN 0.839 nan 8.270 nan 0.000 0.493 74 N N 1.504 120.153 118.700 -0.084 0.000 2.705 74 N HA -0.180 4.552 4.740 -0.014 0.000 0.255 74 N C 0.443 175.963 175.510 0.017 0.000 1.008 74 N CA 0.201 53.241 53.050 -0.017 0.000 0.742 74 N CB -1.198 37.279 38.487 -0.017 0.000 0.906 74 N HN 0.263 nan 8.380 nan 0.000 0.541 75 L N -1.559 119.664 121.223 -0.001 0.000 2.265 75 L HA -0.156 4.176 4.340 -0.014 0.000 0.215 75 L C 1.937 178.924 176.870 0.196 0.000 1.117 75 L CA 1.150 56.021 54.840 0.051 0.000 0.782 75 L CB -0.206 41.780 42.059 -0.122 0.000 0.914 75 L HN 0.464 nan 8.230 nan 0.000 0.441 76 c N -0.343 118.409 118.600 0.254 0.000 2.697 76 c HA 0.139 4.701 4.570 -0.014 0.000 0.267 76 c C 0.986 175.142 174.090 0.110 0.000 1.278 76 c CA -0.713 55.742 56.329 0.211 0.000 1.708 76 c CB -1.425 41.225 42.510 0.234 0.000 1.860 76 c HN 0.567 nan 8.230 nan 0.000 0.589 77 N N 1.243 119.992 118.700 0.081 0.000 2.688 77 N HA -0.173 4.559 4.740 -0.014 0.000 0.258 77 N C -0.682 174.845 175.510 0.029 0.000 1.016 77 N CA 0.999 54.074 53.050 0.042 0.000 0.747 77 N CB -0.864 37.644 38.487 0.036 0.000 0.895 77 N HN 0.665 nan 8.380 nan 0.000 0.543 78 I N -0.281 120.303 120.570 0.023 0.000 2.842 78 I HA 0.338 4.500 4.170 -0.014 0.000 0.297 78 I C -2.497 173.605 176.117 -0.025 0.000 1.380 78 I CA -1.770 59.532 61.300 0.003 0.000 1.018 78 I CB 2.862 40.871 38.000 0.015 0.000 1.311 78 I HN -0.192 nan 8.210 nan 0.000 0.439 79 P HA 0.150 nan 4.420 nan 0.000 0.275 79 P C 0.590 177.801 177.300 -0.149 0.000 1.227 79 P CA -0.161 62.887 63.100 -0.088 0.000 0.781 79 P CB 1.124 32.783 31.700 -0.069 0.000 0.906 80 c N 1.738 120.169 118.600 -0.282 0.000 2.411 80 c HA -0.139 4.422 4.570 -0.014 0.000 0.279 80 c C 2.965 176.781 174.090 -0.456 0.000 1.288 80 c CA 1.859 57.858 56.329 -0.551 0.000 1.764 80 c CB -1.927 39.806 42.510 -1.295 0.000 1.974 80 c HN 0.717 nan 8.230 nan 0.000 0.498 81 S N 1.827 117.355 115.700 -0.286 0.000 2.419 81 S HA -0.100 4.362 4.470 -0.014 0.000 0.233 81 S C 1.897 176.470 174.600 -0.044 0.000 1.016 81 S CA 1.306 59.440 58.200 -0.109 0.000 0.974 81 S CB -0.488 62.681 63.200 -0.052 0.000 0.786 81 S HN 0.654 nan 8.310 nan 0.000 0.492 82 A N 1.675 124.462 122.820 -0.055 0.000 2.070 82 A HA 0.234 4.546 4.320 -0.014 0.000 0.220 82 A C 2.113 179.698 177.584 0.002 0.000 1.159 82 A CA 0.970 52.996 52.037 -0.019 0.000 0.656 82 A CB -0.713 18.275 19.000 -0.021 0.000 0.800 82 A HN 0.592 nan 8.150 nan 0.000 0.453 83 L N -0.785 120.439 121.223 0.001 0.000 2.552 83 L HA 0.065 4.397 4.340 -0.014 0.000 0.227 83 L C 1.451 178.374 176.870 0.089 0.000 1.146 83 L CA 0.218 55.086 54.840 0.048 0.000 0.858 83 L CB -0.203 41.902 42.059 0.076 0.000 0.969 83 L HN 0.360 nan 8.230 nan 0.000 0.451 84 L N -1.605 119.671 121.223 0.089 0.000 2.607 84 L HA 0.133 4.465 4.340 -0.014 0.000 0.228 84 L C 1.392 178.317 176.870 0.092 0.000 1.123 84 L CA -0.168 54.740 54.840 0.113 0.000 0.890 84 L CB 0.145 42.283 42.059 0.131 0.000 1.103 84 L HN 0.094 nan 8.230 nan 0.000 0.468 85 S N 0.151 115.894 115.700 0.072 0.000 2.576 85 S HA -0.027 4.435 4.470 -0.014 0.000 0.272 85 S C 1.539 176.198 174.600 0.098 0.000 1.352 85 S CA 0.195 58.434 58.200 0.066 0.000 1.021 85 S CB 1.036 64.263 63.200 0.046 0.000 0.887 85 S HN 0.392 nan 8.310 nan 0.000 0.542 86 S N 1.459 117.213 115.700 0.089 0.000 2.453 86 S HA -0.022 4.440 4.470 -0.014 0.000 0.231 86 S C 0.416 175.119 174.600 0.172 0.000 1.005 86 S CA 0.359 58.631 58.200 0.121 0.000 0.949 86 S CB -0.305 62.914 63.200 0.032 0.000 0.774 86 S HN 0.791 nan 8.310 nan 0.000 0.510 87 D N 2.068 122.533 120.400 0.109 0.000 2.347 87 D HA 0.191 4.823 4.640 -0.014 0.000 0.235 87 D C 1.026 177.370 176.300 0.074 0.000 1.149 87 D CA -0.741 53.316 54.000 0.094 0.000 0.850 87 D CB 0.719 41.546 40.800 0.044 0.000 1.061 87 D HN 0.435 nan 8.370 nan 0.000 0.487 88 I N 0.967 121.575 120.570 0.064 0.000 3.444 88 I HA -0.044 4.118 4.170 -0.014 0.000 0.287 88 I C 1.240 177.316 176.117 -0.069 0.000 1.302 88 I CA -0.054 61.225 61.300 -0.035 0.000 1.368 88 I CB -0.296 37.600 38.000 -0.172 0.000 1.048 88 I HN 0.096 nan 8.210 nan 0.000 0.487 89 T N 1.960 116.485 114.554 -0.049 0.000 2.653 89 T HA -0.279 4.063 4.350 -0.014 0.000 0.268 89 T C 2.151 176.808 174.700 -0.072 0.000 1.035 89 T CA 2.187 64.246 62.100 -0.068 0.000 1.154 89 T CB -0.376 68.465 68.868 -0.045 0.000 0.862 89 T HN 0.668 nan 8.240 nan 0.000 0.441 90 A N 1.136 123.931 122.820 -0.042 0.000 1.877 90 A HA -0.106 4.206 4.320 -0.014 0.000 0.216 90 A C 2.658 180.218 177.584 -0.040 0.000 1.186 90 A CA 2.072 54.090 52.037 -0.032 0.000 0.620 90 A CB -0.966 18.028 19.000 -0.011 0.000 0.822 90 A HN 0.444 nan 8.150 nan 0.000 0.443 91 S N -0.567 115.108 115.700 -0.041 0.000 2.368 91 S HA -0.128 4.334 4.470 -0.014 0.000 0.225 91 S C 1.914 176.452 174.600 -0.104 0.000 1.030 91 S CA 1.421 59.597 58.200 -0.040 0.000 0.999 91 S CB -0.439 62.740 63.200 -0.035 0.000 0.844 91 S HN 0.346 nan 8.310 nan 0.000 0.459 92 V N 2.894 122.709 119.914 -0.166 0.000 2.295 92 V HA -0.171 3.941 4.120 -0.014 0.000 0.246 92 V C 2.078 178.010 176.094 -0.271 0.000 1.049 92 V CA 1.620 63.756 62.300 -0.273 0.000 1.024 92 V CB -0.754 30.897 31.823 -0.286 0.000 0.648 92 V HN 0.429 nan 8.190 nan 0.000 0.447 93 N N -0.749 117.842 118.700 -0.182 0.000 2.244 93 N HA -0.155 4.577 4.740 -0.014 0.000 0.183 93 N C 1.795 177.234 175.510 -0.119 0.000 1.016 93 N CA 1.644 54.601 53.050 -0.154 0.000 0.866 93 N CB -0.800 37.632 38.487 -0.091 0.000 0.980 93 N HN 0.549 nan 8.380 nan 0.000 0.430 94 c N 0.842 119.392 118.600 -0.083 0.000 2.457 94 c HA 0.212 4.774 4.570 -0.014 0.000 0.278 94 c C 2.732 176.742 174.090 -0.133 0.000 1.309 94 c CA 0.823 57.118 56.329 -0.057 0.000 1.735 94 c CB -1.167 41.343 42.510 0.000 0.000 1.992 94 c HN 0.460 nan 8.230 nan 0.000 0.493 95 A N 0.322 123.087 122.820 -0.092 0.000 1.972 95 A HA -0.187 4.125 4.320 -0.014 0.000 0.219 95 A C 2.184 179.753 177.584 -0.024 0.000 1.169 95 A CA 1.768 53.832 52.037 0.047 0.000 0.635 95 A CB -0.547 18.464 19.000 0.018 0.000 0.810 95 A HN 0.764 nan 8.150 nan 0.000 0.446 96 K N -0.100 120.157 120.400 -0.237 0.000 2.057 96 K HA -0.135 4.176 4.320 -0.014 0.000 0.207 96 K C 2.012 178.610 176.600 -0.004 0.000 1.049 96 K CA 1.616 57.724 56.287 -0.298 0.000 0.931 96 K CB -0.150 32.016 32.500 -0.556 0.000 0.714 96 K HN 0.478 nan 8.250 nan 0.000 0.440 97 K N 0.674 121.045 120.400 -0.047 0.000 2.057 97 K HA -0.077 4.235 4.320 -0.014 0.000 0.206 97 K C 2.149 178.686 176.600 -0.106 0.000 1.050 97 K CA 1.196 57.491 56.287 0.013 0.000 0.935 97 K CB -0.177 32.376 32.500 0.088 0.000 0.715 97 K HN 0.098 nan 8.250 nan 0.000 0.439 98 I N 0.756 121.053 120.570 -0.454 0.000 2.127 98 I HA -0.263 3.899 4.170 -0.014 0.000 0.241 98 I C 2.408 178.373 176.117 -0.254 0.000 1.075 98 I CA 1.016 61.855 61.300 -0.768 0.000 1.334 98 I CB -0.359 36.947 38.000 -1.157 0.000 1.040 98 I HN -0.024 nan 8.210 nan 0.000 0.405 99 V N 0.026 119.957 119.914 0.028 0.000 2.720 99 V HA -0.212 3.900 4.120 -0.014 0.000 0.256 99 V C 2.201 178.392 176.094 0.161 0.000 1.082 99 V CA 2.134 64.534 62.300 0.167 0.000 1.101 99 V CB -0.109 31.960 31.823 0.410 0.000 0.693 99 V HN 0.383 nan 8.190 nan 0.000 0.479 100 S N -0.686 115.113 115.700 0.166 0.000 2.558 100 S HA -0.052 4.410 4.470 -0.014 0.000 0.217 100 S C 1.375 176.035 174.600 0.100 0.000 0.975 100 S CA 0.726 59.016 58.200 0.150 0.000 0.912 100 S CB -0.177 63.129 63.200 0.177 0.000 0.776 100 S HN 0.731 nan 8.310 nan 0.000 0.526 101 D N 0.843 121.292 120.400 0.082 0.000 2.392 101 D HA 0.080 4.712 4.640 -0.014 0.000 0.228 101 D C 1.433 177.757 176.300 0.041 0.000 1.003 101 D CA 1.070 55.121 54.000 0.086 0.000 0.917 101 D CB -0.210 40.678 40.800 0.146 0.000 0.890 101 D HN 0.455 nan 8.370 nan 0.000 0.532 102 G N -0.284 108.540 108.800 0.040 0.000 2.352 102 G HA2 -0.239 3.713 3.960 -0.014 0.000 0.204 102 G HA3 -0.239 3.713 3.960 -0.014 0.000 0.204 102 G C 0.907 175.826 174.900 0.030 0.000 1.004 102 G CA 0.036 45.153 45.100 0.029 0.000 0.648 102 G HN 0.339 nan 8.290 nan 0.000 0.491 103 N N 1.816 120.526 118.700 0.018 0.000 2.214 103 N HA 0.348 5.080 4.740 -0.014 0.000 0.214 103 N C 1.566 177.100 175.510 0.040 0.000 1.132 103 N CA 1.060 54.126 53.050 0.027 0.000 0.856 103 N CB 1.243 39.730 38.487 -0.002 0.000 1.020 103 N HN 1.195 nan 8.380 nan 0.000 0.509 104 G N 2.303 111.132 108.800 0.049 0.000 2.594 104 G HA2 -0.360 3.592 3.960 -0.014 0.000 0.297 104 G HA3 -0.360 3.592 3.960 -0.014 0.000 0.297 104 G C 0.812 175.592 174.900 -0.199 0.000 1.273 104 G CA 0.383 45.504 45.100 0.035 0.000 0.974 104 G HN 0.248 nan 8.290 nan 0.000 0.552 105 M N 0.928 120.141 119.600 -0.645 0.000 2.686 105 M HA 0.019 4.491 4.480 -0.014 0.000 0.246 105 M C 2.078 178.264 176.300 -0.190 0.000 1.096 105 M CA 1.065 55.844 55.300 -0.869 0.000 1.076 105 M CB -0.450 30.672 32.600 -2.462 0.000 1.504 105 M HN 0.539 nan 8.290 nan 0.000 0.524 106 N N 0.924 119.672 118.700 0.080 0.000 2.520 106 N HA -0.058 4.674 4.740 -0.014 0.000 0.185 106 N C 1.635 177.226 175.510 0.135 0.000 1.068 106 N CA 0.825 54.053 53.050 0.298 0.000 0.911 106 N CB -0.061 38.569 38.487 0.239 0.000 0.961 106 N HN 0.325 nan 8.380 nan 0.000 0.446 107 A N 0.074 122.877 122.820 -0.028 0.000 2.067 107 A HA -0.090 4.222 4.320 -0.014 0.000 0.219 107 A C 0.162 177.582 177.584 -0.272 0.000 1.158 107 A CA 0.556 52.446 52.037 -0.244 0.000 0.661 107 A CB -0.063 18.601 19.000 -0.560 0.000 0.801 107 A HN 0.323 nan 8.150 nan 0.000 0.452 108 W N -0.291 121.006 121.300 -0.006 0.000 2.291 108 W HA 0.357 5.009 4.660 -0.013 0.000 0.312 108 W C 1.047 177.638 176.519 0.121 0.000 1.061 108 W CA -0.811 56.558 57.345 0.040 0.000 1.296 108 W CB 1.277 30.733 29.460 -0.006 0.000 1.223 108 W HN 0.017 nan 8.180 nan 0.000 0.421 109 V N 4.859 124.920 119.914 0.245 0.000 2.392 109 V HA -0.301 3.811 4.120 -0.014 0.000 0.249 109 V C 1.999 178.185 176.094 0.152 0.000 1.059 109 V CA 3.006 65.406 62.300 0.168 0.000 1.051 109 V CB -0.315 31.570 31.823 0.103 0.000 0.658 109 V HN 0.615 nan 8.190 nan 0.000 0.455 110 A N -1.409 121.522 122.820 0.184 0.000 1.969 110 A HA -0.225 4.087 4.320 -0.014 0.000 0.218 110 A C 1.903 179.563 177.584 0.127 0.000 1.169 110 A CA 1.635 53.746 52.037 0.123 0.000 0.635 110 A CB -0.932 18.168 19.000 0.166 0.000 0.810 110 A HN 0.867 nan 8.150 nan 0.000 0.445 111 W N 0.623 121.957 121.300 0.057 0.000 2.379 111 W HA -0.123 4.528 4.660 -0.015 0.000 0.307 111 W C 2.362 178.885 176.519 0.007 0.000 1.200 111 W CA 1.828 59.175 57.345 0.002 0.000 1.297 111 W CB -0.199 29.225 29.460 -0.061 0.000 1.140 111 W HN 0.260 nan 8.180 nan 0.000 0.507 112 R N 0.213 120.755 120.500 0.069 0.000 2.081 112 R HA -0.179 4.153 4.340 -0.014 0.000 0.235 112 R C 1.655 177.813 176.300 -0.236 0.000 1.131 112 R CA 1.867 57.878 56.100 -0.148 0.000 0.960 112 R CB -0.585 29.775 30.300 0.100 0.000 0.856 112 R HN 0.185 nan 8.270 nan 0.000 0.436 113 N N -0.017 118.599 118.700 -0.140 0.000 2.415 113 N HA -0.025 4.707 4.740 -0.014 0.000 0.176 113 N C 0.986 176.366 175.510 -0.216 0.000 1.042 113 N CA 0.848 53.807 53.050 -0.151 0.000 0.902 113 N CB 0.275 38.704 38.487 -0.097 0.000 0.986 113 N HN 0.304 nan 8.380 nan 0.000 0.447 114 R N -1.622 118.721 120.500 -0.262 0.000 2.513 114 R HA 0.329 4.661 4.340 -0.014 0.000 0.245 114 R C 1.033 177.206 176.300 -0.212 0.000 0.908 114 R CA 0.044 55.947 56.100 -0.329 0.000 1.023 114 R CB 0.447 30.354 30.300 -0.654 0.000 1.338 114 R HN 0.109 nan 8.270 nan 0.000 0.575 115 c N 0.729 119.159 118.600 -0.284 0.000 2.378 115 c HA 0.184 4.746 4.570 -0.014 0.000 0.389 115 c C 1.048 174.862 174.090 -0.461 0.000 1.394 115 c CA -0.447 55.730 56.329 -0.253 0.000 2.275 115 c CB 0.037 42.405 42.510 -0.236 0.000 2.567 115 c HN 0.272 nan 8.230 nan 0.000 0.556 116 K N 1.322 121.125 120.400 -0.995 0.000 2.473 116 K HA 0.252 4.564 4.320 -0.014 0.000 0.277 116 K C 1.103 177.487 176.600 -0.360 0.000 1.052 116 K CA 1.265 57.002 56.287 -0.918 0.000 1.114 116 K CB -0.284 31.515 32.500 -1.167 0.000 0.869 116 K HN 0.689 nan 8.250 nan 0.000 0.481 117 G N 2.583 111.276 108.800 -0.178 0.000 2.148 117 G HA2 -0.293 3.658 3.960 -0.014 0.000 0.254 117 G HA3 -0.293 3.658 3.960 -0.014 0.000 0.254 117 G C 0.129 175.003 174.900 -0.044 0.000 0.981 117 G CA 0.715 45.767 45.100 -0.079 0.000 0.670 117 G HN 0.848 nan 8.290 nan 0.000 0.528 118 T N -2.727 111.811 114.554 -0.027 0.000 2.937 118 T HA 0.564 4.906 4.350 -0.014 0.000 0.283 118 T C -0.184 174.555 174.700 0.066 0.000 1.012 118 T CA 0.111 62.224 62.100 0.021 0.000 0.997 118 T CB 2.155 71.052 68.868 0.049 0.000 1.136 118 T HN 0.125 nan 8.240 nan 0.000 0.551 119 D N 0.931 121.370 120.400 0.065 0.000 2.416 119 D HA 0.204 4.836 4.640 -0.014 0.000 0.240 119 D C 1.483 177.861 176.300 0.130 0.000 1.250 119 D CA -0.352 53.690 54.000 0.070 0.000 0.967 119 D CB 0.026 40.842 40.800 0.027 0.000 1.059 119 D HN 0.527 nan 8.370 nan 0.000 0.512 120 V N 1.234 121.268 119.914 0.199 0.000 3.305 120 V HA -0.132 3.980 4.120 -0.014 0.000 0.269 120 V C 1.679 177.953 176.094 0.301 0.000 1.157 120 V CA 0.871 63.382 62.300 0.352 0.000 1.157 120 V CB -0.711 31.313 31.823 0.335 0.000 0.772 120 V HN 0.324 nan 8.190 nan 0.000 0.498 121 Q N 1.809 121.709 119.800 0.167 0.000 2.226 121 Q HA 0.065 4.397 4.340 -0.014 0.000 0.204 121 Q C 2.395 178.444 176.000 0.082 0.000 0.975 121 Q CA 1.914 57.790 55.803 0.123 0.000 0.866 121 Q CB -0.717 28.066 28.738 0.075 0.000 0.915 121 Q HN 0.738 nan 8.270 nan 0.000 0.440 122 A N -0.286 122.535 122.820 0.002 0.000 2.024 122 A HA -0.180 4.132 4.320 -0.014 0.000 0.220 122 A C 1.410 178.886 177.584 -0.179 0.000 1.164 122 A CA 1.069 53.021 52.037 -0.140 0.000 0.643 122 A CB -0.943 17.891 19.000 -0.276 0.000 0.806 122 A HN 0.587 nan 8.150 nan 0.000 0.451 123 W N 0.032 121.372 121.300 0.067 0.000 2.525 123 W HA 0.038 4.689 4.660 -0.016 0.000 0.259 123 W C 1.701 178.250 176.519 0.050 0.000 1.253 123 W CA 0.947 58.334 57.345 0.071 0.000 1.262 123 W CB -0.108 29.407 29.460 0.090 0.000 1.122 123 W HN 0.527 nan 8.180 nan 0.000 0.607 124 I N -2.604 118.096 120.570 0.217 0.000 4.154 124 I HA 0.332 4.494 4.170 -0.014 0.000 0.334 124 I C 1.040 177.202 176.117 0.075 0.000 1.371 124 I CA -0.602 60.781 61.300 0.139 0.000 1.110 124 I CB -0.331 37.747 38.000 0.130 0.000 1.085 124 I HN -0.338 nan 8.210 nan 0.000 0.398 125 R N 2.217 122.745 120.500 0.048 0.000 2.585 125 R HA 0.279 4.610 4.340 -0.014 0.000 0.275 125 R C 1.299 177.607 176.300 0.013 0.000 1.018 125 R CA 1.652 57.761 56.100 0.017 0.000 1.072 125 R CB 0.309 30.600 30.300 -0.015 0.000 0.953 125 R HN 0.584 nan 8.270 nan 0.000 0.419 126 G N 2.507 111.314 108.800 0.012 0.000 2.225 126 G HA2 -0.301 3.651 3.960 -0.014 0.000 0.254 126 G HA3 -0.301 3.651 3.960 -0.014 0.000 0.254 126 G C 0.001 174.909 174.900 0.014 0.000 0.988 126 G CA 0.099 45.204 45.100 0.009 0.000 0.625 126 G HN 0.685 nan 8.290 nan 0.000 0.527 127 c N 1.309 119.922 118.600 0.022 0.000 2.527 127 c HA 0.623 5.185 4.570 -0.014 0.000 0.396 127 c C 1.196 175.296 174.090 0.017 0.000 1.289 127 c CA -0.721 55.620 56.329 0.020 0.000 2.047 127 c CB 0.806 43.333 42.510 0.027 0.000 2.568 127 c HN 0.527 nan 8.230 nan 0.000 0.573 128 R N 2.465 122.972 120.500 0.012 0.000 2.325 128 R HA 0.383 4.715 4.340 -0.014 0.000 0.323 128 R C -0.733 175.573 176.300 0.010 0.000 1.177 128 R CA -0.309 55.797 56.100 0.010 0.000 1.018 128 R CB -0.190 30.114 30.300 0.006 0.000 1.070 128 R HN 0.557 nan 8.270 nan 0.000 0.495 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.071 42.059 0.019 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502