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 1lk0_1_B DATA FIRST_RESID 2 DATA SEQUENCE DKKTIYFIcT GNSCRSQMAE GWGKEILGEG WNVYSAGIET HGVNPKAIEA DATA SEQUENCE MKEVDIDISN HTSDLIDNDI LKQSDLVVTL cSDADNNLPI LPPNVKKEHW DATA SEQUENCE GFDDPAGKEW SEFQRVRDEI KLAIEKFKLR 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.210 176.300 -0.150 0.000 2.045 2 D CA 0.000 53.944 54.000 -0.094 0.000 0.868 2 D CB 0.000 40.761 40.800 -0.065 0.000 0.688 3 K N 1.190 121.507 120.400 -0.137 0.000 2.451 3 K HA 0.282 4.605 4.320 0.004 0.000 0.280 3 K C -0.218 176.229 176.600 -0.254 0.000 1.020 3 K CA 0.244 56.417 56.287 -0.190 0.000 1.008 3 K CB 0.939 33.381 32.500 -0.096 0.000 0.917 3 K HN 0.157 nan 8.250 nan 0.000 0.478 4 K N 1.054 121.159 120.400 -0.492 0.000 2.177 4 K HA 0.314 4.636 4.320 0.004 0.000 0.238 4 K C -0.338 176.135 176.600 -0.211 0.000 1.015 4 K CA -0.559 55.396 56.287 -0.553 0.000 0.922 4 K CB 1.477 33.245 32.500 -1.220 0.000 1.127 4 K HN 0.408 nan 8.250 nan 0.000 0.469 5 T N 1.252 115.830 114.554 0.040 0.000 2.841 5 T HA 0.413 4.765 4.350 0.004 0.000 0.285 5 T C -0.905 174.030 174.700 0.392 0.000 0.991 5 T CA -0.584 61.668 62.100 0.254 0.000 0.966 5 T CB 0.730 69.688 68.868 0.149 0.000 0.962 5 T HN 0.422 nan 8.240 nan 0.000 0.438 6 I N 3.383 124.147 120.570 0.323 0.000 2.433 6 I HA 0.520 4.692 4.170 0.004 0.000 0.292 6 I C -1.487 174.550 176.117 -0.134 0.000 1.001 6 I CA -1.093 60.178 61.300 -0.049 0.000 1.119 6 I CB 1.354 39.073 38.000 -0.467 0.000 1.289 6 I HN 0.715 nan 8.210 nan 0.000 0.438 7 Y N 7.476 127.562 120.300 -0.357 0.000 2.338 7 Y HA 0.423 4.976 4.550 0.006 0.000 0.328 7 Y C -1.165 174.499 175.900 -0.393 0.000 0.965 7 Y CA -1.124 56.840 58.100 -0.225 0.000 1.208 7 Y CB 1.205 39.620 38.460 -0.074 0.000 1.132 7 Y HN 0.452 nan 8.280 nan 0.000 0.469 8 F N 6.272 126.272 119.950 0.085 0.000 2.421 8 F HA 0.287 4.815 4.527 0.002 0.000 0.358 8 F C -0.133 175.573 175.800 -0.157 0.000 1.115 8 F CA -0.544 57.394 58.000 -0.104 0.000 1.160 8 F CB 0.446 39.399 39.000 -0.078 0.000 1.123 8 F HN 0.230 nan 8.300 nan 0.000 0.508 9 I N 3.577 124.111 120.570 -0.060 0.000 2.377 9 I HA 0.382 4.554 4.170 0.004 0.000 0.293 9 I C -0.478 175.610 176.117 -0.048 0.000 0.987 9 I CA -0.695 60.517 61.300 -0.147 0.000 1.185 9 I CB 1.292 39.143 38.000 -0.248 0.000 1.341 9 I HN 0.547 nan 8.210 nan 0.000 0.455 10 c N 3.541 122.109 118.600 -0.054 0.000 2.931 10 c HA 0.267 4.839 4.570 0.004 0.000 0.370 10 c C 0.389 174.439 174.090 -0.066 0.000 1.071 10 c CA -0.584 55.730 56.329 -0.025 0.000 1.266 10 c CB 1.891 44.408 42.510 0.011 0.000 1.691 10 c HN 0.811 nan 8.230 nan 0.000 0.511 11 T N 2.401 116.915 114.554 -0.066 0.000 2.793 11 T HA 0.430 4.782 4.350 0.004 0.000 0.289 11 T C 1.190 175.751 174.700 -0.232 0.000 0.956 11 T CA 1.809 63.837 62.100 -0.120 0.000 1.177 11 T CB 0.290 69.122 68.868 -0.060 0.000 0.897 11 T HN 1.462 nan 8.240 nan 0.000 0.533 12 G N 4.229 112.782 108.800 -0.412 0.000 2.307 12 G HA2 -0.275 3.687 3.960 0.004 0.000 0.210 12 G HA3 -0.275 3.687 3.960 0.004 0.000 0.210 12 G C 0.352 175.109 174.900 -0.239 0.000 1.005 12 G CA -0.023 44.650 45.100 -0.712 0.000 0.634 12 G HN 0.962 nan 8.290 nan 0.000 0.496 13 N N 0.070 118.703 118.700 -0.112 0.000 2.669 13 N HA -0.230 4.513 4.740 0.004 0.000 0.266 13 N C 0.817 176.343 175.510 0.025 0.000 1.024 13 N CA 1.136 54.173 53.050 -0.021 0.000 0.766 13 N CB -0.786 37.694 38.487 -0.013 0.000 0.898 13 N HN 0.722 nan 8.380 nan 0.000 0.548 14 S N -0.702 115.026 115.700 0.048 0.000 2.731 14 S HA 0.159 4.631 4.470 0.004 0.000 0.244 14 S C 1.241 175.898 174.600 0.095 0.000 1.084 14 S CA 0.663 58.917 58.200 0.090 0.000 0.877 14 S CB 0.311 63.595 63.200 0.140 0.000 0.798 14 S HN 0.646 nan 8.310 nan 0.000 0.496 15 C N 0.598 119.949 119.300 0.084 0.000 3.206 15 C HA 0.507 4.970 4.460 0.004 0.000 0.150 15 C C 2.379 177.389 174.990 0.033 0.000 2.574 15 C CA 0.136 59.206 59.018 0.086 0.000 1.004 15 C CB -1.006 26.802 27.740 0.113 0.000 1.377 15 C HN 0.584 nan 8.230 nan 0.000 0.699 16 R N 1.516 122.019 120.500 0.004 0.000 2.103 16 R HA -0.141 4.201 4.340 0.004 0.000 0.242 16 R C 2.220 178.471 176.300 -0.082 0.000 1.142 16 R CA 2.188 58.257 56.100 -0.052 0.000 0.960 16 R CB -0.376 29.911 30.300 -0.022 0.000 0.858 16 R HN 0.784 nan 8.270 nan 0.000 0.439 17 S N 0.244 115.925 115.700 -0.031 0.000 2.428 17 S HA -0.092 4.380 4.470 0.004 0.000 0.230 17 S C 1.814 176.392 174.600 -0.035 0.000 1.014 17 S CA 0.550 58.729 58.200 -0.035 0.000 0.957 17 S CB 0.010 63.232 63.200 0.038 0.000 0.784 17 S HN 0.217 nan 8.310 nan 0.000 0.499 18 Q N 0.919 120.727 119.800 0.012 0.000 2.123 18 Q HA 0.180 4.522 4.340 0.004 0.000 0.199 18 Q C 2.217 178.225 176.000 0.013 0.000 0.966 18 Q CA 1.082 56.932 55.803 0.079 0.000 0.845 18 Q CB -0.417 28.381 28.738 0.100 0.000 0.907 18 Q HN 0.647 nan 8.270 nan 0.000 0.439 19 M N -0.184 119.377 119.600 -0.065 0.000 2.175 19 M HA -0.083 4.399 4.480 0.004 0.000 0.264 19 M C 2.257 178.489 176.300 -0.113 0.000 1.063 19 M CA 1.406 56.635 55.300 -0.119 0.000 1.119 19 M CB -0.336 32.226 32.600 -0.063 0.000 1.377 19 M HN 0.115 nan 8.290 nan 0.000 0.415 20 A N 0.053 122.724 122.820 -0.248 0.000 1.898 20 A HA -0.194 4.129 4.320 0.004 0.000 0.216 20 A C 2.023 179.285 177.584 -0.536 0.000 1.181 20 A CA 1.800 53.475 52.037 -0.604 0.000 0.620 20 A CB -0.706 17.547 19.000 -1.245 0.000 0.819 20 A HN 0.545 nan 8.150 nan 0.000 0.442 21 E N -0.515 119.545 120.200 -0.234 0.000 2.072 21 E HA -0.116 4.236 4.350 0.004 0.000 0.191 21 E C 2.099 178.768 176.600 0.115 0.000 0.985 21 E CA 0.974 57.392 56.400 0.031 0.000 0.801 21 E CB -0.382 29.344 29.700 0.043 0.000 0.750 21 E HN 0.519 nan 8.360 nan 0.000 0.452 22 G N 0.230 109.108 108.800 0.129 0.000 2.421 22 G HA2 -0.265 3.697 3.960 0.004 0.000 0.216 22 G HA3 -0.265 3.697 3.960 0.004 0.000 0.216 22 G C 1.161 176.027 174.900 -0.056 0.000 1.171 22 G CA 0.730 45.833 45.100 0.005 0.000 0.775 22 G HN 0.382 nan 8.290 nan 0.000 0.543 23 W N 0.665 121.941 121.300 -0.040 0.000 2.409 23 W HA 0.137 4.799 4.660 0.003 0.000 0.299 23 W C 2.820 179.341 176.519 0.004 0.000 1.203 23 W CA 0.421 57.742 57.345 -0.039 0.000 1.298 23 W CB -0.177 29.229 29.460 -0.091 0.000 1.127 23 W HN 0.225 nan 8.180 nan 0.000 0.528 24 G N 0.619 109.566 108.800 0.246 0.000 2.418 24 G HA2 -0.259 3.703 3.960 0.004 0.000 0.217 24 G HA3 -0.259 3.703 3.960 0.004 0.000 0.217 24 G C 1.401 176.419 174.900 0.196 0.000 1.158 24 G CA 0.979 46.226 45.100 0.245 0.000 0.771 24 G HN 0.190 nan 8.290 nan 0.000 0.545 25 K N -0.126 120.367 120.400 0.155 0.000 2.097 25 K HA -0.051 4.271 4.320 0.004 0.000 0.206 25 K C 2.371 179.044 176.600 0.122 0.000 1.049 25 K CA 1.327 57.683 56.287 0.114 0.000 0.933 25 K CB -0.016 32.539 32.500 0.092 0.000 0.717 25 K HN 0.321 nan 8.250 nan 0.000 0.442 26 E N 0.736 121.022 120.200 0.144 0.000 2.086 26 E HA -0.026 4.326 4.350 0.004 0.000 0.190 26 E C 1.685 178.381 176.600 0.160 0.000 0.975 26 E CA 0.738 57.226 56.400 0.146 0.000 0.813 26 E CB 0.171 29.970 29.700 0.166 0.000 0.768 26 E HN 0.183 nan 8.360 nan 0.000 0.457 27 I N -0.161 120.523 120.570 0.190 0.000 2.339 27 I HA -0.118 4.054 4.170 0.004 0.000 0.245 27 I C 1.553 177.763 176.117 0.154 0.000 1.096 27 I CA 0.763 62.159 61.300 0.160 0.000 1.408 27 I CB 0.100 38.192 38.000 0.154 0.000 1.092 27 I HN 0.075 nan 8.210 nan 0.000 0.423 28 L N 0.399 121.725 121.223 0.172 0.000 2.667 28 L HA 0.253 4.595 4.340 0.004 0.000 0.232 28 L C 2.287 179.322 176.870 0.274 0.000 1.138 28 L CA 0.038 55.006 54.840 0.213 0.000 0.921 28 L CB -0.361 41.752 42.059 0.090 0.000 1.180 28 L HN 0.207 nan 8.230 nan 0.000 0.487 29 G N 0.300 109.213 108.800 0.189 0.000 2.475 29 G HA2 -0.260 3.703 3.960 0.004 0.000 0.220 29 G HA3 -0.260 3.703 3.960 0.004 0.000 0.220 29 G C 1.390 176.372 174.900 0.137 0.000 1.125 29 G CA 0.690 45.880 45.100 0.149 0.000 0.755 29 G HN 0.436 nan 8.290 nan 0.000 0.565 30 E N -0.469 119.818 120.200 0.144 0.000 2.107 30 E HA 0.018 4.370 4.350 0.004 0.000 0.191 30 E C 2.319 178.972 176.600 0.089 0.000 0.982 30 E CA 0.762 57.225 56.400 0.104 0.000 0.809 30 E CB -0.018 29.738 29.700 0.093 0.000 0.756 30 E HN 0.420 nan 8.360 nan 0.000 0.459 31 G N -0.657 108.229 108.800 0.143 0.000 3.695 31 G HA2 0.156 4.118 3.960 0.004 0.000 0.277 31 G HA3 0.156 4.118 3.960 0.004 0.000 0.277 31 G C -0.894 173.926 174.900 -0.133 0.000 1.001 31 G CA -0.474 44.627 45.100 0.001 0.000 0.837 31 G HN -0.019 nan 8.290 nan 0.000 0.492 32 W N 0.486 121.808 121.300 0.036 0.000 3.022 32 W HA 0.485 5.147 4.660 0.003 0.000 0.335 32 W C -0.745 175.752 176.519 -0.037 0.000 1.133 32 W CA -1.020 56.342 57.345 0.028 0.000 1.219 32 W CB 1.198 30.709 29.460 0.085 0.000 1.409 32 W HN -0.215 nan 8.180 nan 0.000 0.507 33 N N 1.953 120.740 118.700 0.145 0.000 2.419 33 N HA 0.407 5.149 4.740 0.004 0.000 0.264 33 N C -1.195 174.175 175.510 -0.233 0.000 1.031 33 N CA -0.234 52.749 53.050 -0.112 0.000 0.951 33 N CB 1.839 40.288 38.487 -0.063 0.000 1.101 33 N HN 0.108 nan 8.380 nan 0.000 0.488 34 V N 4.000 123.662 119.914 -0.420 0.000 2.384 34 V HA 0.467 4.589 4.120 0.004 0.000 0.287 34 V C -0.824 174.965 176.094 -0.509 0.000 1.020 34 V CA -0.576 61.560 62.300 -0.273 0.000 0.850 34 V CB 0.167 31.999 31.823 0.015 0.000 0.987 34 V HN 0.513 nan 8.190 nan 0.000 0.436 35 Y N 1.750 122.111 120.300 0.101 0.000 2.609 35 Y HA 0.742 5.294 4.550 0.003 0.000 0.342 35 Y C 0.242 176.343 175.900 0.335 0.000 1.058 35 Y CA -0.884 57.283 58.100 0.112 0.000 1.055 35 Y CB 2.514 40.922 38.460 -0.087 0.000 1.292 35 Y HN 0.614 nan 8.280 nan 0.000 0.476 36 S N 0.802 116.790 115.700 0.479 0.000 2.540 36 S HA 0.987 5.459 4.470 0.004 0.000 0.275 36 S C -1.087 173.670 174.600 0.262 0.000 1.123 36 S CA -0.279 58.140 58.200 0.364 0.000 0.907 36 S CB 1.995 65.335 63.200 0.234 0.000 1.081 36 S HN 1.304 nan 8.310 nan 0.000 0.476 37 A N 1.449 124.313 122.820 0.073 0.000 2.536 37 A HA 1.035 5.357 4.320 0.004 0.000 0.293 37 A C -0.174 177.333 177.584 -0.129 0.000 1.119 37 A CA -0.453 51.574 52.037 -0.016 0.000 0.654 37 A CB 0.778 19.797 19.000 0.030 0.000 1.291 37 A HN 2.060 nan 8.150 nan 0.000 0.439 38 G N -1.391 107.341 108.800 -0.114 0.000 2.660 38 G HA2 0.567 4.529 3.960 0.004 0.000 0.290 38 G HA3 0.567 4.529 3.960 0.004 0.000 0.290 38 G C 0.428 175.264 174.900 -0.107 0.000 1.432 38 G CA -0.013 45.010 45.100 -0.129 0.000 0.807 38 G HN 1.541 nan 8.290 nan 0.000 0.485 39 I N -2.075 118.435 120.570 -0.099 0.000 2.916 39 I HA 0.227 4.399 4.170 0.004 0.000 0.267 39 I C 0.539 176.622 176.117 -0.057 0.000 1.263 39 I CA 0.781 62.040 61.300 -0.068 0.000 1.471 39 I CB -0.316 37.652 38.000 -0.054 0.000 1.089 39 I HN 0.607 nan 8.210 nan 0.000 0.468 40 E N 1.069 121.215 120.200 -0.089 0.000 2.412 40 E HA 0.461 4.814 4.350 0.004 0.000 0.279 40 E C -0.886 175.618 176.600 -0.160 0.000 0.984 40 E CA -0.910 55.441 56.400 -0.081 0.000 0.788 40 E CB 1.479 31.159 29.700 -0.034 0.000 1.277 40 E HN 0.136 nan 8.360 nan 0.000 0.455 41 T N -1.278 113.223 114.554 -0.087 0.000 2.823 41 T HA 0.428 4.780 4.350 0.004 0.000 0.279 41 T C -0.206 174.519 174.700 0.042 0.000 0.998 41 T CA -0.613 61.443 62.100 -0.073 0.000 0.994 41 T CB 1.095 69.963 68.868 -0.000 0.000 0.960 41 T HN 0.672 nan 8.240 nan 0.000 0.448 42 H N 1.151 120.239 119.070 0.029 0.000 2.893 42 H HA 0.499 5.055 4.556 0.001 0.000 0.270 42 H C 1.233 176.581 175.328 0.033 0.000 1.095 42 H CA -0.363 55.703 56.048 0.030 0.000 1.186 42 H CB 0.765 30.547 29.762 0.033 0.000 1.562 42 H HN 1.223 nan 8.280 nan 0.000 0.536 43 G N 0.995 109.877 108.800 0.138 0.000 2.675 43 G HA2 -0.205 3.757 3.960 0.004 0.000 0.686 43 G HA3 -0.205 3.757 3.960 0.004 0.000 0.686 43 G C -0.662 174.295 174.900 0.095 0.000 1.215 43 G CA -0.644 44.514 45.100 0.096 0.000 0.777 43 G HN 0.116 nan 8.290 nan 0.000 0.638 44 V N 2.752 122.713 119.914 0.078 0.000 2.479 44 V HA 0.190 4.312 4.120 0.004 0.000 0.281 44 V C 1.173 177.308 176.094 0.069 0.000 1.031 44 V CA -0.639 61.707 62.300 0.076 0.000 1.038 44 V CB 1.299 33.164 31.823 0.070 0.000 0.981 44 V HN 0.776 nan 8.190 nan 0.000 0.478 45 N N 8.023 126.774 118.700 0.085 0.000 2.468 45 N HA 0.082 4.824 4.740 0.004 0.000 0.265 45 N C -1.117 174.430 175.510 0.062 0.000 1.199 45 N CA -1.369 51.735 53.050 0.090 0.000 0.928 45 N CB 1.742 40.313 38.487 0.140 0.000 1.059 45 N HN 0.379 nan 8.380 nan 0.000 0.467 46 P HA -0.129 nan 4.420 nan 0.000 0.220 46 P C 0.494 177.790 177.300 -0.006 0.000 1.148 46 P CA 1.332 64.432 63.100 -0.000 0.000 0.803 46 P CB 0.427 32.114 31.700 -0.021 0.000 0.782 47 K N -0.165 120.239 120.400 0.008 0.000 2.217 47 K HA 0.055 4.377 4.320 0.004 0.000 0.202 47 K C 2.274 178.950 176.600 0.126 0.000 1.051 47 K CA 1.101 57.381 56.287 -0.012 0.000 0.952 47 K CB -0.325 32.039 32.500 -0.227 0.000 0.736 47 K HN 0.049 nan 8.250 nan 0.000 0.453 48 A N 1.437 124.343 122.820 0.144 0.000 1.930 48 A HA -0.041 4.282 4.320 0.004 0.000 0.215 48 A C 2.066 179.676 177.584 0.044 0.000 1.176 48 A CA 0.848 52.965 52.037 0.134 0.000 0.632 48 A CB -0.385 18.681 19.000 0.111 0.000 0.819 48 A HN 0.117 nan 8.150 nan 0.000 0.445 49 I N -0.530 120.050 120.570 0.016 0.000 2.252 49 I HA -0.213 3.959 4.170 0.004 0.000 0.245 49 I C 2.530 178.637 176.117 -0.017 0.000 1.102 49 I CA 1.750 63.027 61.300 -0.039 0.000 1.385 49 I CB -0.218 37.756 38.000 -0.043 0.000 1.064 49 I HN 0.374 nan 8.210 nan 0.000 0.414 50 E N 1.572 121.794 120.200 0.037 0.000 2.072 50 E HA -0.172 4.180 4.350 0.004 0.000 0.191 50 E C 2.106 178.836 176.600 0.217 0.000 0.985 50 E CA 1.610 58.052 56.400 0.070 0.000 0.801 50 E CB -0.164 29.523 29.700 -0.023 0.000 0.750 50 E HN 0.391 nan 8.360 nan 0.000 0.452 51 A N 0.430 123.433 122.820 0.304 0.000 1.902 51 A HA -0.165 4.157 4.320 0.004 0.000 0.217 51 A C 2.123 179.737 177.584 0.049 0.000 1.181 51 A CA 1.943 54.105 52.037 0.208 0.000 0.623 51 A CB -0.445 18.593 19.000 0.063 0.000 0.818 51 A HN 0.288 nan 8.150 nan 0.000 0.443 52 M N -0.594 118.972 119.600 -0.057 0.000 2.288 52 M HA -0.009 4.473 4.480 0.004 0.000 0.266 52 M C 2.007 178.206 176.300 -0.168 0.000 1.072 52 M CA 1.431 56.599 55.300 -0.221 0.000 1.132 52 M CB -1.087 31.316 32.600 -0.328 0.000 1.386 52 M HN 0.528 nan 8.290 nan 0.000 0.432 53 K N 0.749 121.099 120.400 -0.084 0.000 2.147 53 K HA -0.181 4.141 4.320 0.004 0.000 0.205 53 K C 1.796 178.384 176.600 -0.021 0.000 1.049 53 K CA 1.282 57.532 56.287 -0.061 0.000 0.936 53 K CB 0.027 32.502 32.500 -0.043 0.000 0.722 53 K HN 0.323 nan 8.250 nan 0.000 0.446 54 E N 0.165 120.383 120.200 0.031 0.000 2.160 54 E HA -0.137 4.215 4.350 0.004 0.000 0.195 54 E C 1.014 177.647 176.600 0.055 0.000 0.991 54 E CA 1.319 57.764 56.400 0.075 0.000 0.810 54 E CB 0.273 30.074 29.700 0.168 0.000 0.742 54 E HN 0.268 nan 8.360 nan 0.000 0.466 55 V N -2.330 117.598 119.914 0.023 0.000 3.043 55 V HA 0.192 4.314 4.120 0.004 0.000 0.357 55 V C -0.495 175.591 176.094 -0.014 0.000 1.372 55 V CA -0.166 62.161 62.300 0.045 0.000 1.214 55 V CB 0.143 32.057 31.823 0.151 0.000 1.224 55 V HN 0.049 nan 8.190 nan 0.000 0.507 56 D N 0.567 120.945 120.400 -0.037 0.000 2.945 56 D HA -0.145 4.497 4.640 0.004 0.000 0.225 56 D C 0.006 176.246 176.300 -0.100 0.000 1.158 56 D CA 0.927 54.898 54.000 -0.048 0.000 0.805 56 D CB -0.702 40.093 40.800 -0.007 0.000 1.098 56 D HN 0.477 nan 8.370 nan 0.000 0.426 57 I N 1.042 121.497 120.570 -0.193 0.000 2.339 57 I HA 0.222 4.394 4.170 0.004 0.000 0.290 57 I C 0.472 176.451 176.117 -0.230 0.000 0.994 57 I CA -0.594 60.548 61.300 -0.263 0.000 1.191 57 I CB 1.519 39.204 38.000 -0.525 0.000 1.343 57 I HN -0.212 nan 8.210 nan 0.000 0.458 58 D N 6.750 127.044 120.400 -0.177 0.000 2.380 58 D HA 0.328 4.970 4.640 0.004 0.000 0.230 58 D C 0.796 176.945 176.300 -0.253 0.000 1.154 58 D CA -0.250 53.650 54.000 -0.167 0.000 0.859 58 D CB 0.602 41.343 40.800 -0.098 0.000 1.045 58 D HN 0.547 nan 8.370 nan 0.000 0.495 59 I N 0.922 121.284 120.570 -0.347 0.000 3.927 59 I HA 0.205 4.377 4.170 0.004 0.000 0.332 59 I C 1.113 176.999 176.117 -0.386 0.000 1.485 59 I CA -0.353 60.553 61.300 -0.657 0.000 1.131 59 I CB 0.357 37.876 38.000 -0.803 0.000 1.092 59 I HN 0.193 nan 8.210 nan 0.000 0.410 60 S N 1.080 116.667 115.700 -0.188 0.000 2.481 60 S HA -0.147 4.325 4.470 0.004 0.000 0.231 60 S C 1.450 176.036 174.600 -0.023 0.000 0.996 60 S CA 1.221 59.370 58.200 -0.084 0.000 0.942 60 S CB -1.065 62.099 63.200 -0.060 0.000 0.768 60 S HN 0.832 nan 8.310 nan 0.000 0.520 61 N N 0.023 118.724 118.700 0.000 0.000 2.422 61 N HA 0.021 4.763 4.740 0.004 0.000 0.181 61 N C 0.464 176.082 175.510 0.180 0.000 1.080 61 N CA -0.205 52.894 53.050 0.082 0.000 0.893 61 N CB -0.565 37.976 38.487 0.091 0.000 0.973 61 N HN 0.512 nan 8.380 nan 0.000 0.456 62 H N 0.355 119.431 119.070 0.011 0.000 2.771 62 H HA 0.139 4.697 4.556 0.003 0.000 0.364 62 H C 0.149 175.496 175.328 0.031 0.000 1.133 62 H CA 0.097 56.160 56.048 0.025 0.000 1.423 62 H CB 0.889 30.661 29.762 0.017 0.000 1.425 62 H HN 0.249 nan 8.280 nan 0.000 0.606 63 T N -0.843 113.800 114.554 0.148 0.000 2.924 63 T HA 0.224 4.576 4.350 0.004 0.000 0.291 63 T C 0.005 174.756 174.700 0.086 0.000 1.045 63 T CA -1.152 61.005 62.100 0.096 0.000 1.015 63 T CB 1.862 70.770 68.868 0.068 0.000 1.103 63 T HN 0.425 nan 8.240 nan 0.000 0.496 64 S N 1.489 117.232 115.700 0.070 0.000 2.400 64 S HA 0.317 4.789 4.470 0.004 0.000 0.295 64 S C -0.805 173.820 174.600 0.041 0.000 1.113 64 S CA -0.665 57.568 58.200 0.056 0.000 1.064 64 S CB -0.765 62.467 63.200 0.053 0.000 0.990 64 S HN 0.612 nan 8.310 nan 0.000 0.502 65 D N 3.182 123.609 120.400 0.044 0.000 2.217 65 D HA 0.324 4.967 4.640 0.004 0.000 0.248 65 D C -0.218 176.096 176.300 0.023 0.000 1.008 65 D CA -0.485 53.540 54.000 0.042 0.000 0.914 65 D CB 1.268 42.112 40.800 0.072 0.000 1.182 65 D HN 0.381 nan 8.370 nan 0.000 0.451 66 L N 1.330 122.565 121.223 0.019 0.000 2.375 66 L HA 0.328 4.670 4.340 0.004 0.000 0.271 66 L C -0.049 176.837 176.870 0.026 0.000 1.107 66 L CA -0.372 54.470 54.840 0.003 0.000 0.806 66 L CB 0.735 42.796 42.059 0.003 0.000 1.146 66 L HN 0.335 nan 8.230 nan 0.000 0.447 67 I N 4.056 124.624 120.570 -0.002 0.000 2.742 67 I HA -0.057 4.115 4.170 0.004 0.000 0.287 67 I C 0.105 176.268 176.117 0.077 0.000 1.186 67 I CA 0.593 61.908 61.300 0.026 0.000 1.417 67 I CB 0.009 37.968 38.000 -0.068 0.000 1.377 67 I HN 0.548 nan 8.210 nan 0.000 0.556 68 D N 6.580 127.076 120.400 0.160 0.000 2.233 68 D HA 0.055 4.697 4.640 0.004 0.000 0.240 68 D C 0.736 177.066 176.300 0.050 0.000 1.074 68 D CA -0.238 53.793 54.000 0.053 0.000 0.838 68 D CB 1.106 41.881 40.800 -0.041 0.000 1.124 68 D HN 0.492 nan 8.370 nan 0.000 0.475 69 N N 2.935 121.643 118.700 0.013 0.000 2.166 69 N HA -0.163 4.579 4.740 0.004 0.000 0.186 69 N C 0.502 176.000 175.510 -0.019 0.000 1.019 69 N CA 0.864 53.919 53.050 0.008 0.000 0.856 69 N CB 0.347 38.833 38.487 -0.002 0.000 0.993 69 N HN 0.462 nan 8.380 nan 0.000 0.426 70 D N 0.859 121.227 120.400 -0.054 0.000 2.144 70 D HA -0.084 4.558 4.640 0.004 0.000 0.199 70 D C 2.036 178.260 176.300 -0.127 0.000 0.984 70 D CA 0.644 54.596 54.000 -0.080 0.000 0.834 70 D CB -0.133 40.612 40.800 -0.091 0.000 0.955 70 D HN 0.428 nan 8.370 nan 0.000 0.465 71 I N 0.446 120.890 120.570 -0.210 0.000 2.286 71 I HA -0.175 3.997 4.170 0.004 0.000 0.245 71 I C 2.484 178.481 176.117 -0.200 0.000 1.104 71 I CA 0.448 61.525 61.300 -0.371 0.000 1.397 71 I CB -0.108 37.386 38.000 -0.843 0.000 1.072 71 I HN -0.046 nan 8.210 nan 0.000 0.417 72 L N 0.693 121.904 121.223 -0.020 0.000 2.012 72 L HA -0.213 4.129 4.340 0.004 0.000 0.210 72 L C 2.527 179.420 176.870 0.037 0.000 1.073 72 L CA 1.324 56.223 54.840 0.098 0.000 0.748 72 L CB -0.520 41.613 42.059 0.124 0.000 0.891 72 L HN 0.194 nan 8.230 nan 0.000 0.431 73 K N -0.028 120.375 120.400 0.005 0.000 2.360 73 K HA -0.135 4.187 4.320 0.004 0.000 0.201 73 K C 1.494 178.091 176.600 -0.005 0.000 1.046 73 K CA 1.072 57.359 56.287 0.000 0.000 0.945 73 K CB -0.086 32.408 32.500 -0.009 0.000 0.750 73 K HN 0.533 nan 8.250 nan 0.000 0.464 74 Q N -0.163 119.626 119.800 -0.018 0.000 2.171 74 Q HA 0.148 4.490 4.340 0.004 0.000 0.218 74 Q C -0.404 175.597 176.000 0.002 0.000 0.822 74 Q CA -0.182 55.612 55.803 -0.016 0.000 0.987 74 Q CB 1.048 29.768 28.738 -0.031 0.000 1.144 74 Q HN -0.014 nan 8.270 nan 0.000 0.494 75 S N 1.051 116.762 115.700 0.019 0.000 2.548 75 S HA 0.043 4.515 4.470 0.004 0.000 0.277 75 S C 0.030 174.679 174.600 0.081 0.000 1.315 75 S CA -0.128 58.109 58.200 0.062 0.000 1.050 75 S CB 0.914 64.176 63.200 0.102 0.000 0.918 75 S HN 0.214 nan 8.310 nan 0.000 0.497 76 D N 0.714 121.191 120.400 0.129 0.000 2.338 76 D HA 0.264 4.906 4.640 0.004 0.000 0.208 76 D C -0.340 176.075 176.300 0.192 0.000 0.997 76 D CA 0.333 54.424 54.000 0.152 0.000 0.880 76 D CB 0.290 41.185 40.800 0.157 0.000 0.980 76 D HN 0.192 nan 8.370 nan 0.000 0.509 77 L N 0.402 121.729 121.223 0.173 0.000 2.588 77 L HA 0.378 4.720 4.340 0.004 0.000 0.263 77 L C -1.837 174.987 176.870 -0.077 0.000 0.935 77 L CA -0.775 54.100 54.840 0.057 0.000 0.891 77 L CB 2.055 44.148 42.059 0.057 0.000 1.318 77 L HN -0.310 nan 8.230 nan 0.000 0.409 78 V N 5.490 125.346 119.914 -0.096 0.000 2.370 78 V HA 0.593 4.716 4.120 0.004 0.000 0.283 78 V C -0.513 175.411 176.094 -0.283 0.000 1.023 78 V CA -0.536 61.676 62.300 -0.147 0.000 0.857 78 V CB 1.809 33.591 31.823 -0.068 0.000 0.985 78 V HN 0.513 nan 8.190 nan 0.000 0.443 79 V N 4.728 124.375 119.914 -0.445 0.000 2.409 79 V HA 0.457 4.579 4.120 0.004 0.000 0.291 79 V C 0.318 176.245 176.094 -0.277 0.000 1.020 79 V CA -0.527 61.433 62.300 -0.568 0.000 0.848 79 V CB 2.130 33.299 31.823 -1.090 0.000 0.990 79 V HN 0.988 nan 8.190 nan 0.000 0.430 80 T N 3.148 117.612 114.554 -0.150 0.000 2.837 80 T HA 0.718 5.070 4.350 0.004 0.000 0.285 80 T C 0.264 175.014 174.700 0.082 0.000 0.984 80 T CA -0.519 61.604 62.100 0.038 0.000 1.049 80 T CB 1.470 70.424 68.868 0.143 0.000 0.947 80 T HN 0.358 nan 8.240 nan 0.000 0.472 81 L N 0.953 122.258 121.223 0.137 0.000 3.039 81 L HA 0.314 4.656 4.340 0.004 0.000 0.269 81 L C 1.390 178.405 176.870 0.241 0.000 1.169 81 L CA -0.258 54.691 54.840 0.182 0.000 0.986 81 L CB 0.277 42.473 42.059 0.229 0.000 1.377 81 L HN 0.738 nan 8.230 nan 0.000 0.575 82 c N -2.077 116.659 118.600 0.226 0.000 2.628 82 c HA 0.318 4.890 4.570 0.004 0.000 0.393 82 c C 1.173 175.355 174.090 0.153 0.000 1.328 82 c CA -0.155 56.276 56.329 0.170 0.000 2.079 82 c CB 0.820 43.387 42.510 0.096 0.000 2.663 82 c HN 0.375 nan 8.230 nan 0.000 0.557 83 S N 0.974 116.746 115.700 0.120 0.000 2.575 83 S HA 0.327 4.800 4.470 0.004 0.000 0.278 83 S C 0.011 174.472 174.600 -0.233 0.000 1.139 83 S CA -0.310 57.874 58.200 -0.026 0.000 0.954 83 S CB 0.968 64.154 63.200 -0.024 0.000 1.054 83 S HN 0.483 nan 8.310 nan 0.000 0.483 84 D N 3.680 123.784 120.400 -0.494 0.000 2.312 84 D HA 0.033 4.675 4.640 0.004 0.000 0.211 84 D C 1.430 177.555 176.300 -0.292 0.000 0.964 84 D CA 0.998 54.569 54.000 -0.714 0.000 0.877 84 D CB -0.262 40.172 40.800 -0.610 0.000 0.924 84 D HN 0.451 nan 8.370 nan 0.000 0.515 85 A N 0.283 122.997 122.820 -0.177 0.000 2.238 85 A HA -0.003 4.319 4.320 0.004 0.000 0.208 85 A C 1.369 178.908 177.584 -0.074 0.000 1.177 85 A CA 0.363 52.341 52.037 -0.099 0.000 0.804 85 A CB -0.098 18.860 19.000 -0.070 0.000 0.823 85 A HN -0.059 nan 8.150 nan 0.000 0.482 86 D N -0.103 120.249 120.400 -0.079 0.000 2.347 86 D HA -0.047 4.596 4.640 0.004 0.000 0.215 86 D C 1.344 177.616 176.300 -0.047 0.000 0.976 86 D CA 0.610 54.579 54.000 -0.052 0.000 0.884 86 D CB -0.179 40.599 40.800 -0.036 0.000 0.915 86 D HN 0.451 nan 8.370 nan 0.000 0.526 87 N N 0.196 118.868 118.700 -0.046 0.000 2.331 87 N HA -0.038 4.704 4.740 0.004 0.000 0.180 87 N C 0.794 176.287 175.510 -0.027 0.000 1.019 87 N CA 0.669 53.702 53.050 -0.028 0.000 0.881 87 N CB 0.010 38.486 38.487 -0.018 0.000 0.972 87 N HN 0.229 nan 8.380 nan 0.000 0.435 88 N N -0.330 118.350 118.700 -0.034 0.000 2.398 88 N HA 0.100 4.842 4.740 0.004 0.000 0.188 88 N C -0.611 174.884 175.510 -0.026 0.000 1.122 88 N CA -0.168 52.866 53.050 -0.027 0.000 0.866 88 N CB 0.391 38.861 38.487 -0.029 0.000 0.970 88 N HN 0.138 nan 8.380 nan 0.000 0.462 89 L N 2.986 124.190 121.223 -0.032 0.000 2.615 89 L HA 0.028 4.370 4.340 0.004 0.000 0.271 89 L C -0.964 175.892 176.870 -0.024 0.000 1.183 89 L CA -0.956 53.865 54.840 -0.032 0.000 0.933 89 L CB 0.524 42.557 42.059 -0.044 0.000 1.199 89 L HN 0.032 nan 8.230 nan 0.000 0.487 90 P HA -0.177 nan 4.420 nan 0.000 0.236 90 P C 1.348 178.641 177.300 -0.012 0.000 1.172 90 P CA 0.747 63.839 63.100 -0.013 0.000 0.759 90 P CB 0.365 32.059 31.700 -0.011 0.000 0.843 91 I N -0.415 120.145 120.570 -0.016 0.000 2.716 91 I HA 0.025 4.198 4.170 0.004 0.000 0.259 91 I C 0.976 177.088 176.117 -0.008 0.000 1.172 91 I CA 0.263 61.555 61.300 -0.013 0.000 1.478 91 I CB -0.361 37.627 38.000 -0.020 0.000 1.104 91 I HN -0.127 nan 8.210 nan 0.000 0.439 92 L N 3.461 124.676 121.223 -0.013 0.000 2.418 92 L HA 0.172 4.514 4.340 0.004 0.000 0.274 92 L C -2.066 174.807 176.870 0.004 0.000 1.135 92 L CA -1.492 53.345 54.840 -0.005 0.000 0.870 92 L CB -0.334 41.715 42.059 -0.017 0.000 1.154 92 L HN -0.034 nan 8.230 nan 0.000 0.462 93 P HA 0.095 nan 4.420 nan 0.000 0.268 93 P C -2.011 175.297 177.300 0.013 0.000 1.205 93 P CA -0.997 62.111 63.100 0.013 0.000 0.771 93 P CB 0.302 32.012 31.700 0.018 0.000 0.858 94 P HA -0.159 nan 4.420 nan 0.000 0.219 94 P C 1.021 178.331 177.300 0.016 0.000 1.146 94 P CA 1.208 64.315 63.100 0.012 0.000 0.808 94 P CB -0.233 31.472 31.700 0.009 0.000 0.779 95 N N -0.518 118.193 118.700 0.017 0.000 2.494 95 N HA -0.037 4.705 4.740 0.004 0.000 0.182 95 N C 0.037 175.564 175.510 0.029 0.000 1.076 95 N CA 0.508 53.571 53.050 0.021 0.000 0.908 95 N CB -0.617 37.881 38.487 0.017 0.000 0.967 95 N HN -0.009 nan 8.380 nan 0.000 0.449 96 V N 1.444 121.377 119.914 0.031 0.000 2.432 96 V HA 0.167 4.290 4.120 0.004 0.000 0.275 96 V C 0.312 176.430 176.094 0.040 0.000 1.043 96 V CA -0.808 61.516 62.300 0.040 0.000 0.925 96 V CB 0.913 32.763 31.823 0.044 0.000 0.985 96 V HN 0.016 nan 8.190 nan 0.000 0.466 97 K N 4.088 124.520 120.400 0.053 0.000 2.412 97 K HA 0.316 4.638 4.320 0.004 0.000 0.281 97 K C -0.263 176.358 176.600 0.035 0.000 1.027 97 K CA 0.313 56.634 56.287 0.057 0.000 0.989 97 K CB 0.307 32.860 32.500 0.089 0.000 0.935 97 K HN 0.601 nan 8.250 nan 0.000 0.475 98 K N 2.283 122.699 120.400 0.028 0.000 2.316 98 K HA 0.428 4.750 4.320 0.004 0.000 0.251 98 K C -0.822 175.791 176.600 0.022 0.000 0.934 98 K CA -0.764 55.523 56.287 0.001 0.000 0.802 98 K CB 2.145 34.645 32.500 0.000 0.000 1.171 98 K HN 0.441 nan 8.250 nan 0.000 0.426 99 E N 0.796 120.987 120.200 -0.015 0.000 2.343 99 E HA 0.161 4.513 4.350 0.004 0.000 0.278 99 E C -1.774 174.838 176.600 0.021 0.000 0.910 99 E CA -0.853 55.577 56.400 0.049 0.000 0.757 99 E CB 2.037 31.808 29.700 0.118 0.000 1.218 99 E HN 0.480 nan 8.360 nan 0.000 0.435 100 H N 1.838 120.945 119.070 0.062 0.000 2.511 100 H HA 0.370 4.929 4.556 0.005 0.000 0.328 100 H C -1.498 173.983 175.328 0.255 0.000 1.044 100 H CA -0.531 55.555 56.048 0.064 0.000 1.212 100 H CB 0.570 30.354 29.762 0.036 0.000 1.428 100 H HN 0.277 nan 8.280 nan 0.000 0.483 101 W N 4.152 125.080 121.300 -0.620 0.000 2.318 101 W HA 0.445 5.108 4.660 0.004 0.000 0.315 101 W C 0.282 176.211 176.519 -0.983 0.000 1.033 101 W CA -1.461 55.532 57.345 -0.587 0.000 1.275 101 W CB 1.148 30.486 29.460 -0.203 0.000 1.250 101 W HN 0.866 nan 8.180 nan 0.000 0.421 102 G N 3.236 111.611 108.800 -0.708 0.000 2.358 102 G HA2 0.535 4.498 3.960 0.004 0.000 0.273 102 G HA3 0.535 4.498 3.960 0.004 0.000 0.273 102 G C -1.377 173.014 174.900 -0.848 0.000 1.215 102 G CA -0.056 44.706 45.100 -0.564 0.000 0.910 102 G HN 0.275 nan 8.290 nan 0.000 0.467 103 F N 0.721 120.665 119.950 -0.010 0.000 2.569 103 F HA 0.261 4.789 4.527 0.002 0.000 0.312 103 F C -0.113 175.675 175.800 -0.020 0.000 1.109 103 F CA -1.208 56.779 58.000 -0.022 0.000 0.919 103 F CB 2.184 41.169 39.000 -0.026 0.000 1.211 103 F HN 0.266 nan 8.300 nan 0.000 0.446 104 D N 1.123 121.603 120.400 0.134 0.000 2.399 104 D HA 0.009 4.651 4.640 0.004 0.000 0.241 104 D C -0.481 175.824 176.300 0.008 0.000 1.133 104 D CA 0.231 54.257 54.000 0.045 0.000 0.890 104 D CB 0.771 41.572 40.800 0.002 0.000 1.201 104 D HN 0.392 nan 8.370 nan 0.000 0.432 105 D N 1.489 121.878 120.400 -0.019 0.000 2.338 105 D HA 0.065 4.707 4.640 0.004 0.000 0.255 105 D C -1.494 174.701 176.300 -0.174 0.000 1.237 105 D CA -1.777 52.184 54.000 -0.065 0.000 0.883 105 D CB 1.149 41.936 40.800 -0.021 0.000 1.087 105 D HN 0.055 nan 8.370 nan 0.000 0.485 106 P HA -0.004 nan 4.420 nan 0.000 0.229 106 P C 0.110 177.028 177.300 -0.637 0.000 1.160 106 P CA 0.046 62.708 63.100 -0.730 0.000 0.777 106 P CB 0.096 30.958 31.700 -1.396 0.000 0.814 107 A N 0.399 123.048 122.820 -0.285 0.000 2.548 107 A HA 0.399 4.721 4.320 0.004 0.000 0.247 107 A C 1.569 179.198 177.584 0.075 0.000 1.067 107 A CA 0.771 52.835 52.037 0.044 0.000 0.757 107 A CB -1.180 17.868 19.000 0.079 0.000 0.996 107 A HN 0.380 nan 8.150 nan 0.000 0.504 108 G N 2.097 111.001 108.800 0.173 0.000 2.241 108 G HA2 -0.226 3.737 3.960 0.004 0.000 0.244 108 G HA3 -0.226 3.737 3.960 0.004 0.000 0.244 108 G C 0.389 175.369 174.900 0.134 0.000 0.998 108 G CA 0.686 45.863 45.100 0.129 0.000 0.621 108 G HN 0.848 nan 8.290 nan 0.000 0.519 109 K N 1.306 121.793 120.400 0.146 0.000 2.109 109 K HA 0.525 4.848 4.320 0.004 0.000 0.243 109 K C 0.840 177.590 176.600 0.250 0.000 1.006 109 K CA -0.255 56.112 56.287 0.134 0.000 0.917 109 K CB 0.850 33.374 32.500 0.040 0.000 1.081 109 K HN 0.599 nan 8.250 nan 0.000 0.468 110 E N 0.379 120.701 120.200 0.202 0.000 2.391 110 E HA -0.101 4.251 4.350 0.004 0.000 0.255 110 E C 0.364 177.181 176.600 0.362 0.000 1.187 110 E CA -0.599 55.951 56.400 0.250 0.000 0.941 110 E CB 0.465 30.267 29.700 0.170 0.000 1.010 110 E HN 0.663 nan 8.360 nan 0.000 0.458 111 W N 1.285 122.673 121.300 0.147 0.000 2.342 111 W HA -0.244 4.417 4.660 0.002 0.000 0.297 111 W C 1.981 178.602 176.519 0.170 0.000 1.213 111 W CA 2.025 59.457 57.345 0.145 0.000 1.251 111 W CB -0.092 29.386 29.460 0.029 0.000 1.136 111 W HN 0.731 nan 8.180 nan 0.000 0.526 112 S N -0.127 115.628 115.700 0.092 0.000 2.442 112 S HA -0.190 4.282 4.470 0.004 0.000 0.236 112 S C 1.383 175.945 174.600 -0.064 0.000 1.007 112 S CA 1.235 59.427 58.200 -0.013 0.000 0.965 112 S CB -0.437 62.792 63.200 0.048 0.000 0.773 112 S HN 0.269 nan 8.310 nan 0.000 0.504 113 E N 0.339 120.525 120.200 -0.024 0.000 2.230 113 E HA 0.127 4.479 4.350 0.004 0.000 0.192 113 E C 1.425 177.925 176.600 -0.168 0.000 0.987 113 E CA 0.414 56.772 56.400 -0.070 0.000 0.841 113 E CB -0.315 29.359 29.700 -0.044 0.000 0.783 113 E HN 0.633 nan 8.360 nan 0.000 0.481 114 F N 1.885 121.639 119.950 -0.326 0.000 2.206 114 F HA -0.107 4.422 4.527 0.003 0.000 0.298 114 F C 2.551 178.061 175.800 -0.484 0.000 1.090 114 F CA 1.162 58.891 58.000 -0.452 0.000 1.323 114 F CB 0.059 38.571 39.000 -0.814 0.000 1.028 114 F HN -0.006 nan 8.300 nan 0.000 0.492 115 Q N -0.449 119.125 119.800 -0.376 0.000 2.119 115 Q HA -0.200 4.142 4.340 0.004 0.000 0.201 115 Q C 2.306 178.229 176.000 -0.128 0.000 0.972 115 Q CA 1.291 56.934 55.803 -0.266 0.000 0.847 115 Q CB -0.254 28.328 28.738 -0.260 0.000 0.903 115 Q HN 0.349 nan 8.270 nan 0.000 0.433 116 R N 0.443 120.871 120.500 -0.120 0.000 2.070 116 R HA -0.141 4.202 4.340 0.004 0.000 0.233 116 R C 2.140 178.394 176.300 -0.077 0.000 1.137 116 R CA 1.443 57.496 56.100 -0.077 0.000 0.945 116 R CB -0.209 30.055 30.300 -0.061 0.000 0.845 116 R HN 0.089 nan 8.270 nan 0.000 0.430 117 V N 1.612 121.462 119.914 -0.107 0.000 2.343 117 V HA -0.245 3.878 4.120 0.004 0.000 0.247 117 V C 2.652 178.644 176.094 -0.169 0.000 1.051 117 V CA 2.147 64.375 62.300 -0.121 0.000 1.036 117 V CB -0.759 30.966 31.823 -0.163 0.000 0.654 117 V HN 0.435 nan 8.190 nan 0.000 0.451 118 R N 0.234 120.679 120.500 -0.093 0.000 2.083 118 R HA -0.201 4.141 4.340 0.004 0.000 0.237 118 R C 1.916 178.255 176.300 0.064 0.000 1.137 118 R CA 2.197 58.327 56.100 0.051 0.000 0.951 118 R CB -0.366 30.000 30.300 0.110 0.000 0.851 118 R HN 0.488 nan 8.270 nan 0.000 0.434 119 D N 0.234 120.614 120.400 -0.034 0.000 2.224 119 D HA -0.094 4.548 4.640 0.004 0.000 0.205 119 D C 1.606 177.775 176.300 -0.218 0.000 0.965 119 D CA 0.908 54.822 54.000 -0.142 0.000 0.852 119 D CB -0.031 40.721 40.800 -0.081 0.000 0.947 119 D HN 0.445 nan 8.370 nan 0.000 0.494 120 E N 0.161 120.271 120.200 -0.150 0.000 2.107 120 E HA -0.046 4.306 4.350 0.004 0.000 0.191 120 E C 2.196 178.706 176.600 -0.150 0.000 0.982 120 E CA 0.323 56.690 56.400 -0.056 0.000 0.809 120 E CB 0.127 29.908 29.700 0.134 0.000 0.756 120 E HN 0.291 nan 8.360 nan 0.000 0.459 121 I N 1.242 121.525 120.570 -0.479 0.000 2.252 121 I HA -0.256 3.916 4.170 0.004 0.000 0.245 121 I C 2.589 178.444 176.117 -0.437 0.000 1.102 121 I CA 0.945 61.883 61.300 -0.603 0.000 1.385 121 I CB -0.191 37.446 38.000 -0.605 0.000 1.064 121 I HN 0.031 nan 8.210 nan 0.000 0.414 122 K N 1.631 121.575 120.400 -0.760 0.000 2.009 122 K HA -0.191 4.131 4.320 0.004 0.000 0.210 122 K C 2.155 178.421 176.600 -0.557 0.000 1.049 122 K CA 1.618 57.209 56.287 -1.161 0.000 0.929 122 K CB -0.162 31.333 32.500 -1.675 0.000 0.714 122 K HN 0.270 nan 8.250 nan 0.000 0.440 123 L N 0.409 121.397 121.223 -0.391 0.000 2.201 123 L HA -0.117 4.225 4.340 0.004 0.000 0.212 123 L C 2.643 179.412 176.870 -0.168 0.000 1.105 123 L CA 0.973 55.672 54.840 -0.234 0.000 0.775 123 L CB -0.547 41.406 42.059 -0.177 0.000 0.913 123 L HN 0.321 nan 8.230 nan 0.000 0.440 124 A N 0.409 123.144 122.820 -0.143 0.000 1.930 124 A HA -0.122 4.200 4.320 0.004 0.000 0.217 124 A C 2.182 179.664 177.584 -0.170 0.000 1.175 124 A CA 1.264 53.187 52.037 -0.190 0.000 0.627 124 A CB -0.448 18.534 19.000 -0.030 0.000 0.815 124 A HN 0.352 nan 8.150 nan 0.000 0.443 125 I N -0.588 119.983 120.570 0.001 0.000 2.500 125 I HA -0.135 4.037 4.170 0.004 0.000 0.252 125 I C 2.268 178.454 176.117 0.116 0.000 1.142 125 I CA 0.793 62.201 61.300 0.180 0.000 1.451 125 I CB -0.240 37.871 38.000 0.185 0.000 1.093 125 I HN 0.280 nan 8.210 nan 0.000 0.430 126 E N 1.069 121.256 120.200 -0.022 0.000 2.106 126 E HA -0.231 4.121 4.350 0.004 0.000 0.192 126 E C 2.044 178.629 176.600 -0.025 0.000 0.984 126 E CA 0.903 57.283 56.400 -0.032 0.000 0.806 126 E CB -0.163 29.481 29.700 -0.093 0.000 0.750 126 E HN 0.426 nan 8.360 nan 0.000 0.458 127 K N 0.271 120.642 120.400 -0.048 0.000 2.103 127 K HA -0.123 4.200 4.320 0.004 0.000 0.204 127 K C 2.105 178.689 176.600 -0.027 0.000 1.052 127 K CA 0.574 56.823 56.287 -0.063 0.000 0.945 127 K CB -0.189 32.241 32.500 -0.117 0.000 0.722 127 K HN 0.010 nan 8.250 nan 0.000 0.443 128 F N 2.392 122.272 119.950 -0.117 0.000 2.134 128 F HA -0.163 4.367 4.527 0.005 0.000 0.299 128 F C 2.129 177.929 175.800 -0.000 0.000 1.097 128 F CA 1.658 59.633 58.000 -0.042 0.000 1.264 128 F CB -0.189 38.852 39.000 0.069 0.000 1.001 128 F HN -0.078 nan 8.300 nan 0.000 0.479 129 K N 0.296 120.609 120.400 -0.146 0.000 2.281 129 K HA -0.110 4.212 4.320 0.004 0.000 0.203 129 K C 1.511 178.027 176.600 -0.139 0.000 1.046 129 K CA 1.294 57.487 56.287 -0.156 0.000 0.938 129 K CB -0.247 32.252 32.500 -0.001 0.000 0.737 129 K HN 0.414 nan 8.250 nan 0.000 0.458 130 L N 0.712 121.860 121.223 -0.125 0.000 2.628 130 L HA 0.158 4.500 4.340 0.004 0.000 0.229 130 L C 0.847 177.660 176.870 -0.095 0.000 1.137 130 L CA -0.373 54.416 54.840 -0.085 0.000 0.909 130 L CB -0.026 41.999 42.059 -0.058 0.000 1.137 130 L HN 0.035 nan 8.230 nan 0.000 0.470 131 R N 0.000 120.405 120.500 -0.159 0.000 2.786 131 R HA 0.000 4.342 4.340 0.004 0.000 0.208 131 R CA 0.000 56.032 56.100 -0.113 0.000 0.921 131 R CB 0.000 30.203 30.300 -0.161 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535