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 3lym_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY 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 0.000 176.600 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 1 K CB 0.000 32.388 32.500 -0.186 0.000 1.064 2 V N 4.986 124.884 119.914 -0.027 0.000 2.333 2 V HA 0.423 4.536 4.120 -0.012 0.000 0.274 2 V C -0.329 175.782 176.094 0.029 0.000 1.028 2 V CA -0.521 61.830 62.300 0.084 0.000 0.851 2 V CB 0.326 32.199 31.823 0.084 0.000 1.000 2 V HN 0.549 nan 8.190 nan 0.000 0.456 3 F N 2.499 122.474 119.950 0.043 0.000 2.382 3 F HA 0.596 5.125 4.527 0.003 0.000 0.331 3 F C 1.286 177.007 175.800 -0.131 0.000 1.121 3 F CA 0.346 58.296 58.000 -0.084 0.000 1.183 3 F CB 0.977 39.868 39.000 -0.182 0.000 1.207 3 F HN 0.554 nan 8.300 nan 0.000 0.555 4 G N 1.553 110.361 108.800 0.013 0.000 2.476 4 G HA2 0.227 4.179 3.960 -0.012 0.000 0.286 4 G HA3 0.227 4.179 3.960 -0.012 0.000 0.286 4 G C 0.701 175.426 174.900 -0.292 0.000 1.177 4 G CA -0.594 44.471 45.100 -0.058 0.000 0.870 4 G HN 0.786 nan 8.290 nan 0.000 0.528 5 R N -0.047 120.288 120.500 -0.276 0.000 2.082 5 R HA -0.141 4.192 4.340 -0.012 0.000 0.234 5 R C 2.315 178.510 176.300 -0.175 0.000 1.136 5 R CA 2.286 58.196 56.100 -0.317 0.000 0.935 5 R CB -0.729 29.635 30.300 0.106 0.000 0.842 5 R HN 0.530 nan 8.270 nan 0.000 0.430 6 c N 0.624 119.191 118.600 -0.055 0.000 2.435 6 c HA -0.013 4.550 4.570 -0.012 0.000 0.279 6 c C 2.555 176.634 174.090 -0.019 0.000 1.321 6 c CA 0.709 57.028 56.329 -0.017 0.000 1.752 6 c CB -0.779 41.735 42.510 0.006 0.000 1.959 6 c HN 0.665 nan 8.230 nan 0.000 0.500 7 E N 0.705 120.902 120.200 -0.005 0.000 2.051 7 E HA -0.245 4.097 4.350 -0.012 0.000 0.192 7 E C 2.058 178.710 176.600 0.086 0.000 0.991 7 E CA 1.169 57.614 56.400 0.075 0.000 0.799 7 E CB -0.193 29.586 29.700 0.132 0.000 0.748 7 E HN 0.517 nan 8.360 nan 0.000 0.449 8 L N 0.828 122.024 121.223 -0.045 0.000 2.046 8 L HA -0.088 4.245 4.340 -0.012 0.000 0.208 8 L C 2.300 179.033 176.870 -0.229 0.000 1.077 8 L CA 2.122 56.753 54.840 -0.349 0.000 0.747 8 L CB -0.641 41.048 42.059 -0.616 0.000 0.896 8 L HN 0.187 nan 8.230 nan 0.000 0.432 9 A N -0.412 122.326 122.820 -0.137 0.000 1.908 9 A HA -0.170 4.143 4.320 -0.012 0.000 0.218 9 A C 2.456 180.015 177.584 -0.040 0.000 1.181 9 A CA 2.001 54.005 52.037 -0.055 0.000 0.627 9 A CB -1.228 17.774 19.000 0.003 0.000 0.818 9 A HN 0.583 nan 8.150 nan 0.000 0.445 10 A N -0.281 122.524 122.820 -0.025 0.000 1.902 10 A HA 0.177 4.489 4.320 -0.012 0.000 0.217 10 A C 2.518 180.096 177.584 -0.010 0.000 1.181 10 A CA 2.107 54.140 52.037 -0.008 0.000 0.623 10 A CB -1.024 17.983 19.000 0.010 0.000 0.818 10 A HN 1.069 nan 8.150 nan 0.000 0.443 11 A N -0.594 122.223 122.820 -0.004 0.000 1.902 11 A HA -0.119 4.193 4.320 -0.012 0.000 0.217 11 A C 2.272 179.885 177.584 0.048 0.000 1.181 11 A CA 1.839 53.902 52.037 0.044 0.000 0.623 11 A CB -0.536 18.476 19.000 0.020 0.000 0.818 11 A HN 0.523 nan 8.150 nan 0.000 0.443 12 M N -0.924 118.624 119.600 -0.087 0.000 2.117 12 M HA -0.147 4.326 4.480 -0.012 0.000 0.262 12 M C 2.300 178.538 176.300 -0.103 0.000 1.065 12 M CA 1.855 57.071 55.300 -0.140 0.000 1.114 12 M CB -0.265 32.215 32.600 -0.200 0.000 1.361 12 M HN 0.439 nan 8.290 nan 0.000 0.408 13 K N 0.478 120.840 120.400 -0.064 0.000 2.032 13 K HA -0.218 4.094 4.320 -0.012 0.000 0.209 13 K C 2.125 178.688 176.600 -0.061 0.000 1.048 13 K CA 1.535 57.795 56.287 -0.046 0.000 0.927 13 K CB -0.150 32.339 32.500 -0.019 0.000 0.712 13 K HN 0.205 nan 8.250 nan 0.000 0.441 14 R N -0.209 120.246 120.500 -0.075 0.000 2.096 14 R HA -0.147 4.185 4.340 -0.012 0.000 0.235 14 R C 1.214 177.371 176.300 -0.238 0.000 1.127 14 R CA 1.740 57.749 56.100 -0.151 0.000 0.968 14 R CB -0.171 30.017 30.300 -0.187 0.000 0.861 14 R HN 0.362 nan 8.270 nan 0.000 0.440 15 H N -1.441 117.554 119.070 -0.124 0.000 2.533 15 H HA 0.201 4.749 4.556 -0.014 0.000 0.271 15 H C 0.742 175.958 175.328 -0.187 0.000 1.000 15 H CA 0.706 56.662 56.048 -0.154 0.000 1.149 15 H CB 0.760 30.407 29.762 -0.191 0.000 1.375 15 H HN 0.564 nan 8.280 nan 0.000 0.582 16 G N 0.405 109.157 108.800 -0.081 0.000 2.137 16 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.237 16 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.237 16 G C 0.895 175.724 174.900 -0.119 0.000 1.002 16 G CA 0.371 45.429 45.100 -0.070 0.000 0.702 16 G HN 0.446 nan 8.290 nan 0.000 0.515 17 L N -0.200 120.872 121.223 -0.252 0.000 2.341 17 L HA 0.145 4.478 4.340 -0.012 0.000 0.214 17 L C 1.371 178.153 176.870 -0.146 0.000 1.115 17 L CA 0.380 54.941 54.840 -0.466 0.000 0.820 17 L CB -0.070 41.404 42.059 -0.974 0.000 0.944 17 L HN 0.289 nan 8.230 nan 0.000 0.452 18 D N 1.112 121.510 120.400 -0.004 0.000 2.434 18 D HA -0.061 4.572 4.640 -0.012 0.000 0.252 18 D C 0.523 176.928 176.300 0.174 0.000 1.185 18 D CA 0.548 54.624 54.000 0.128 0.000 0.886 18 D CB 0.095 40.947 40.800 0.087 0.000 1.148 18 D HN 0.177 nan 8.370 nan 0.000 0.483 19 N N 1.401 120.252 118.700 0.251 0.000 2.753 19 N HA -0.331 4.401 4.740 -0.012 0.000 0.251 19 N C -0.716 174.937 175.510 0.237 0.000 1.097 19 N CA 0.233 53.410 53.050 0.212 0.000 0.786 19 N CB -1.505 37.048 38.487 0.110 0.000 1.137 19 N HN 0.484 nan 8.380 nan 0.000 0.566 20 Y N 2.090 122.523 120.300 0.222 0.000 2.632 20 Y HA 0.000 4.543 4.550 -0.011 0.000 0.329 20 Y C 0.948 177.048 175.900 0.335 0.000 1.174 20 Y CA 0.249 58.465 58.100 0.193 0.000 1.469 20 Y CB 0.402 38.896 38.460 0.057 0.000 1.242 20 Y HN 0.028 nan 8.280 nan 0.000 0.540 21 R N 3.803 124.190 120.500 -0.189 0.000 3.627 21 R HA -0.213 4.119 4.340 -0.012 0.000 0.281 21 R C 0.978 177.290 176.300 0.020 0.000 1.140 21 R CA 0.979 57.062 56.100 -0.029 0.000 0.761 21 R CB -2.350 28.069 30.300 0.199 0.000 1.181 21 R HN 1.434 nan 8.270 nan 0.000 0.472 22 G N -1.695 107.091 108.800 -0.022 0.000 2.159 22 G HA2 -0.373 3.579 3.960 -0.012 0.000 0.256 22 G HA3 -0.373 3.579 3.960 -0.012 0.000 0.256 22 G C -0.256 174.521 174.900 -0.206 0.000 0.977 22 G CA 0.465 45.486 45.100 -0.131 0.000 0.652 22 G HN 0.394 nan 8.290 nan 0.000 0.531 23 Y N 2.183 122.556 120.300 0.122 0.000 2.385 23 Y HA 0.531 5.074 4.550 -0.012 0.000 0.341 23 Y C 1.205 177.231 175.900 0.210 0.000 0.965 23 Y CA -0.268 57.873 58.100 0.068 0.000 1.180 23 Y CB 1.187 39.544 38.460 -0.171 0.000 1.139 23 Y HN 0.385 nan 8.280 nan 0.000 0.502 24 S N 2.980 118.824 115.700 0.239 0.000 2.576 24 S HA 0.010 4.472 4.470 -0.012 0.000 0.272 24 S C 1.325 176.120 174.600 0.325 0.000 1.352 24 S CA -0.643 57.700 58.200 0.238 0.000 1.021 24 S CB 0.651 63.947 63.200 0.160 0.000 0.887 24 S HN 0.897 nan 8.310 nan 0.000 0.542 25 L N 1.901 123.297 121.223 0.289 0.000 2.043 25 L HA -0.111 4.222 4.340 -0.012 0.000 0.212 25 L C 2.675 179.712 176.870 0.278 0.000 1.075 25 L CA 2.003 57.024 54.840 0.302 0.000 0.752 25 L CB -1.402 40.763 42.059 0.176 0.000 0.891 25 L HN 1.059 nan 8.230 nan 0.000 0.432 26 G N -0.675 108.266 108.800 0.235 0.000 2.450 26 G HA2 -0.302 3.650 3.960 -0.012 0.000 0.220 26 G HA3 -0.302 3.650 3.960 -0.012 0.000 0.220 26 G C 1.363 176.382 174.900 0.198 0.000 1.130 26 G CA 0.764 46.018 45.100 0.257 0.000 0.760 26 G HN 0.416 nan 8.290 nan 0.000 0.557 27 N N -0.121 118.669 118.700 0.150 0.000 2.216 27 N HA -0.078 4.655 4.740 -0.012 0.000 0.183 27 N C 1.970 177.377 175.510 -0.172 0.000 1.017 27 N CA 0.946 54.041 53.050 0.076 0.000 0.861 27 N CB -0.210 38.278 38.487 0.002 0.000 0.986 27 N HN 0.577 nan 8.380 nan 0.000 0.428 28 W N 1.169 122.424 121.300 -0.075 0.000 2.409 28 W HA -0.032 4.621 4.660 -0.013 0.000 0.299 28 W C 2.326 178.714 176.519 -0.218 0.000 1.203 28 W CA 0.116 57.324 57.345 -0.230 0.000 1.298 28 W CB -0.682 28.652 29.460 -0.209 0.000 1.127 28 W HN -0.205 nan 8.180 nan 0.000 0.528 29 V N -0.414 119.543 119.914 0.072 0.000 2.427 29 V HA -0.325 3.787 4.120 -0.012 0.000 0.248 29 V C 2.157 178.079 176.094 -0.288 0.000 1.051 29 V CA 1.671 63.971 62.300 0.001 0.000 1.048 29 V CB -1.166 30.725 31.823 0.113 0.000 0.666 29 V HN 0.440 nan 8.190 nan 0.000 0.456 30 c N 0.457 118.734 118.600 -0.539 0.000 2.432 30 c HA -0.101 4.461 4.570 -0.012 0.000 0.277 30 c C 3.103 176.882 174.090 -0.518 0.000 1.249 30 c CA 0.919 56.638 56.329 -1.017 0.000 1.725 30 c CB -1.182 40.946 42.510 -0.637 0.000 2.028 30 c HN 0.579 nan 8.230 nan 0.000 0.477 31 A N 0.498 123.176 122.820 -0.235 0.000 1.883 31 A HA 0.060 4.372 4.320 -0.012 0.000 0.217 31 A C 2.499 179.942 177.584 -0.235 0.000 1.186 31 A CA 2.471 54.403 52.037 -0.174 0.000 0.624 31 A CB -1.285 17.479 19.000 -0.392 0.000 0.822 31 A HN 0.871 nan 8.150 nan 0.000 0.444 32 A N -0.154 122.523 122.820 -0.237 0.000 1.877 32 A HA -0.165 4.148 4.320 -0.012 0.000 0.216 32 A C 2.067 179.452 177.584 -0.333 0.000 1.186 32 A CA 2.471 54.415 52.037 -0.156 0.000 0.620 32 A CB -0.481 18.535 19.000 0.028 0.000 0.822 32 A HN 0.479 nan 8.150 nan 0.000 0.443 33 K N -0.262 119.729 120.400 -0.682 0.000 2.020 33 K HA -0.147 4.166 4.320 -0.012 0.000 0.212 33 K C 1.399 177.466 176.600 -0.888 0.000 1.050 33 K CA 2.226 57.693 56.287 -1.367 0.000 0.929 33 K CB -0.724 30.688 32.500 -1.814 0.000 0.714 33 K HN 0.501 nan 8.250 nan 0.000 0.443 34 F N 0.330 120.052 119.950 -0.381 0.000 2.512 34 F HA 0.081 4.602 4.527 -0.010 0.000 0.296 34 F C 2.194 177.918 175.800 -0.126 0.000 1.110 34 F CA 0.105 57.980 58.000 -0.208 0.000 1.446 34 F CB 0.129 39.034 39.000 -0.159 0.000 1.092 34 F HN 0.031 nan 8.300 nan 0.000 0.554 35 E N 0.108 120.323 120.200 0.025 0.000 2.076 35 E HA -0.106 4.237 4.350 -0.012 0.000 0.190 35 E C 1.931 178.545 176.600 0.023 0.000 0.979 35 E CA 1.641 58.075 56.400 0.057 0.000 0.807 35 E CB -0.183 29.552 29.700 0.058 0.000 0.761 35 E HN 0.383 nan 8.360 nan 0.000 0.454 36 S N -0.944 114.732 115.700 -0.039 0.000 2.817 36 S HA 0.086 4.549 4.470 -0.012 0.000 0.262 36 S C 0.403 174.967 174.600 -0.060 0.000 1.051 36 S CA 0.202 58.390 58.200 -0.020 0.000 1.185 36 S CB 0.149 63.363 63.200 0.024 0.000 1.152 36 S HN 0.082 nan 8.310 nan 0.000 0.653 37 N N 1.249 119.827 118.700 -0.203 0.000 2.740 37 N HA -0.223 4.510 4.740 -0.012 0.000 0.248 37 N C -0.477 174.927 175.510 -0.177 0.000 1.062 37 N CA 0.889 53.740 53.050 -0.331 0.000 0.704 37 N CB -2.366 36.034 38.487 -0.145 0.000 0.968 37 N HN 0.573 nan 8.380 nan 0.000 0.547 38 F N -3.797 116.137 119.950 -0.027 0.000 2.988 38 F HA -0.265 4.255 4.527 -0.012 0.000 0.287 38 F C 0.747 176.615 175.800 0.113 0.000 0.781 38 F CA 0.712 58.731 58.000 0.032 0.000 1.221 38 F CB -2.090 36.955 39.000 0.075 0.000 1.392 38 F HN 0.441 nan 8.300 nan 0.000 0.425 39 N N 0.799 119.631 118.700 0.220 0.000 2.437 39 N HA 0.288 5.020 4.740 -0.012 0.000 0.259 39 N C 1.188 176.797 175.510 0.165 0.000 0.983 39 N CA 0.575 53.731 53.050 0.177 0.000 0.937 39 N CB 1.267 39.816 38.487 0.104 0.000 1.122 39 N HN 0.201 nan 8.380 nan 0.000 0.499 40 T N 0.658 115.328 114.554 0.193 0.000 3.007 40 T HA -0.100 4.243 4.350 -0.012 0.000 0.270 40 T C 0.898 175.670 174.700 0.121 0.000 1.107 40 T CA 1.177 63.373 62.100 0.161 0.000 1.118 40 T CB -0.056 68.925 68.868 0.189 0.000 0.889 40 T HN 0.577 nan 8.240 nan 0.000 0.506 41 Q N 0.733 120.594 119.800 0.102 0.000 2.246 41 Q HA 0.490 4.823 4.340 -0.012 0.000 0.202 41 Q C 0.541 176.583 176.000 0.069 0.000 0.883 41 Q CA -0.381 55.473 55.803 0.086 0.000 0.952 41 Q CB 0.366 29.144 28.738 0.067 0.000 1.078 41 Q HN 0.677 nan 8.270 nan 0.000 0.493 42 A N 1.692 124.552 122.820 0.067 0.000 2.488 42 A HA 0.314 4.627 4.320 -0.012 0.000 0.249 42 A C 0.400 177.982 177.584 -0.004 0.000 1.083 42 A CA 0.177 52.234 52.037 0.033 0.000 0.768 42 A CB 0.160 19.183 19.000 0.038 0.000 1.017 42 A HN 0.220 nan 8.150 nan 0.000 0.496 43 T N 0.484 115.003 114.554 -0.058 0.000 2.900 43 T HA 0.715 5.058 4.350 -0.012 0.000 0.295 43 T C -0.910 173.706 174.700 -0.139 0.000 1.044 43 T CA -1.060 60.929 62.100 -0.185 0.000 0.995 43 T CB 1.578 70.297 68.868 -0.249 0.000 1.072 43 T HN 0.553 nan 8.240 nan 0.000 0.473 44 N N 0.827 119.418 118.700 -0.181 0.000 2.369 44 N HA 0.428 5.161 4.740 -0.012 0.000 0.287 44 N C -1.372 174.073 175.510 -0.108 0.000 1.067 44 N CA -0.719 52.271 53.050 -0.100 0.000 0.888 44 N CB 2.939 41.400 38.487 -0.044 0.000 1.616 44 N HN 0.658 nan 8.380 nan 0.000 0.482 45 R N 1.205 121.663 120.500 -0.069 0.000 2.428 45 R HA 0.400 4.732 4.340 -0.012 0.000 0.294 45 R C -0.542 175.747 176.300 -0.018 0.000 1.000 45 R CA -0.197 55.875 56.100 -0.047 0.000 0.960 45 R CB 0.399 30.678 30.300 -0.035 0.000 1.076 45 R HN 0.587 nan 8.270 nan 0.000 0.475 46 N N -0.128 118.570 118.700 -0.004 0.000 2.485 46 N HA 0.182 4.915 4.740 -0.012 0.000 0.280 46 N C 0.507 176.021 175.510 0.006 0.000 1.205 46 N CA -0.253 52.803 53.050 0.010 0.000 0.959 46 N CB 1.305 39.808 38.487 0.026 0.000 1.206 46 N HN 0.757 nan 8.380 nan 0.000 0.545 47 T N -2.418 112.141 114.554 0.010 0.000 2.788 47 T HA -0.211 4.132 4.350 -0.012 0.000 0.268 47 T C 1.226 175.927 174.700 0.002 0.000 1.044 47 T CA 1.509 63.612 62.100 0.006 0.000 1.139 47 T CB -0.489 68.384 68.868 0.009 0.000 0.867 47 T HN 0.700 nan 8.240 nan 0.000 0.454 48 D N 1.637 122.040 120.400 0.004 0.000 2.378 48 D HA 0.126 4.758 4.640 -0.012 0.000 0.222 48 D C 1.727 178.016 176.300 -0.018 0.000 0.980 48 D CA 0.919 54.915 54.000 -0.007 0.000 0.907 48 D CB -1.016 39.781 40.800 -0.006 0.000 0.899 48 D HN 0.748 nan 8.370 nan 0.000 0.527 49 G N -0.256 108.538 108.800 -0.010 0.000 2.175 49 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.244 49 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.244 49 G C 0.403 175.299 174.900 -0.006 0.000 0.982 49 G CA 0.466 45.560 45.100 -0.011 0.000 0.641 49 G HN 0.848 nan 8.290 nan 0.000 0.527 50 S N -0.520 115.177 115.700 -0.005 0.000 2.645 50 S HA 0.782 5.244 4.470 -0.012 0.000 0.266 50 S C -0.001 174.623 174.600 0.041 0.000 1.258 50 S CA 0.581 58.791 58.200 0.016 0.000 0.990 50 S CB 2.119 65.320 63.200 0.001 0.000 0.967 50 S HN 0.690 nan 8.310 nan 0.000 0.556 51 T N 1.236 115.849 114.554 0.098 0.000 2.912 51 T HA 0.492 4.835 4.350 -0.012 0.000 0.299 51 T C -1.651 173.050 174.700 0.001 0.000 1.052 51 T CA -0.704 61.386 62.100 -0.016 0.000 0.996 51 T CB 1.490 70.284 68.868 -0.124 0.000 1.070 51 T HN 0.625 nan 8.240 nan 0.000 0.465 52 D N 1.227 121.542 120.400 -0.142 0.000 2.163 52 D HA 0.507 5.140 4.640 -0.012 0.000 0.248 52 D C -1.008 175.161 176.300 -0.219 0.000 1.035 52 D CA 0.026 54.025 54.000 -0.003 0.000 0.872 52 D CB 1.090 41.917 40.800 0.045 0.000 1.183 52 D HN 0.419 nan 8.370 nan 0.000 0.445 53 Y N 0.074 120.436 120.300 0.103 0.000 2.421 53 Y HA 0.502 5.044 4.550 -0.014 0.000 0.339 53 Y C 0.929 176.881 175.900 0.087 0.000 0.996 53 Y CA -0.361 57.790 58.100 0.085 0.000 1.046 53 Y CB 2.288 40.796 38.460 0.079 0.000 1.226 53 Y HN 0.651 nan 8.280 nan 0.000 0.445 54 G N 1.830 110.753 108.800 0.205 0.000 2.681 54 G HA2 -0.300 3.653 3.960 -0.012 0.000 0.220 54 G HA3 -0.300 3.653 3.960 -0.012 0.000 0.220 54 G C 0.515 175.482 174.900 0.112 0.000 1.353 54 G CA -0.049 45.143 45.100 0.154 0.000 0.872 54 G HN 0.808 nan 8.290 nan 0.000 0.557 55 I N -0.162 120.458 120.570 0.084 0.000 2.335 55 I HA -0.018 4.145 4.170 -0.012 0.000 0.251 55 I C 2.116 178.246 176.117 0.022 0.000 1.129 55 I CA 1.853 63.182 61.300 0.049 0.000 1.402 55 I CB -0.102 37.896 38.000 -0.003 0.000 1.069 55 I HN 0.390 nan 8.210 nan 0.000 0.424 56 L N 0.075 121.329 121.223 0.052 0.000 2.857 56 L HA 0.208 4.540 4.340 -0.012 0.000 0.249 56 L C 0.021 177.079 176.870 0.313 0.000 1.172 56 L CA -0.190 54.692 54.840 0.071 0.000 0.980 56 L CB 0.129 42.193 42.059 0.008 0.000 1.299 56 L HN 0.140 nan 8.230 nan 0.000 0.535 57 Q N 1.250 121.187 119.800 0.229 0.000 2.447 57 Q HA -0.180 4.152 4.340 -0.012 0.000 0.348 57 Q C -0.247 175.928 176.000 0.292 0.000 1.421 57 Q CA 1.000 56.943 55.803 0.233 0.000 0.978 57 Q CB -1.547 27.314 28.738 0.205 0.000 1.191 57 Q HN 0.488 nan 8.270 nan 0.000 0.371 58 I N 1.026 121.772 120.570 0.295 0.000 2.519 58 I HA 0.104 4.267 4.170 -0.012 0.000 0.287 58 I C 1.221 177.543 176.117 0.343 0.000 1.047 58 I CA -0.077 61.379 61.300 0.259 0.000 1.381 58 I CB 0.724 38.845 38.000 0.201 0.000 1.417 58 I HN 0.195 nan 8.210 nan 0.000 0.540 59 N N 3.272 122.205 118.700 0.387 0.000 2.498 59 N HA 0.071 4.804 4.740 -0.012 0.000 0.287 59 N C 0.774 176.503 175.510 0.365 0.000 1.097 59 N CA -0.205 53.072 53.050 0.378 0.000 0.973 59 N CB 1.513 40.229 38.487 0.382 0.000 1.153 59 N HN 0.693 nan 8.380 nan 0.000 0.472 60 S N 2.870 118.731 115.700 0.269 0.000 2.561 60 S HA -0.048 4.415 4.470 -0.012 0.000 0.225 60 S C 1.646 176.219 174.600 -0.046 0.000 0.977 60 S CA 0.125 58.411 58.200 0.143 0.000 0.926 60 S CB 0.093 63.403 63.200 0.183 0.000 0.769 60 S HN 0.608 nan 8.310 nan 0.000 0.533 61 R N 0.648 121.062 120.500 -0.143 0.000 2.115 61 R HA 0.073 4.406 4.340 -0.012 0.000 0.230 61 R C 0.926 176.664 176.300 -0.936 0.000 1.111 61 R CA 1.546 57.311 56.100 -0.558 0.000 0.976 61 R CB -0.535 29.403 30.300 -0.604 0.000 0.870 61 R HN 0.673 nan 8.270 nan 0.000 0.445 62 W N -3.493 117.633 121.300 -0.290 0.000 3.097 62 W HA 0.275 4.928 4.660 -0.013 0.000 0.245 62 W C 1.297 177.402 176.519 -0.690 0.000 1.120 62 W CA -0.613 56.317 57.345 -0.691 0.000 1.468 62 W CB -0.243 28.395 29.460 -1.371 0.000 0.851 62 W HN -0.030 nan 8.180 nan 0.000 0.692 63 W N -0.067 121.341 121.300 0.181 0.000 2.792 63 W HA 0.257 4.909 4.660 -0.012 0.000 0.262 63 W C 0.701 177.247 176.519 0.044 0.000 1.212 63 W CA 0.099 57.513 57.345 0.115 0.000 1.433 63 W CB 0.066 29.594 29.460 0.114 0.000 1.004 63 W HN -0.314 nan 8.180 nan 0.000 0.608 64 c N -0.699 118.009 118.600 0.180 0.000 3.171 64 c HA 0.676 5.238 4.570 -0.012 0.000 0.308 64 c C -0.642 173.429 174.090 -0.033 0.000 1.334 64 c CA -1.329 55.029 56.329 0.048 0.000 1.473 64 c CB 0.919 43.423 42.510 -0.010 0.000 1.866 64 c HN 0.168 nan 8.230 nan 0.000 0.465 65 N N 0.774 119.434 118.700 -0.067 0.000 2.421 65 N HA 0.521 5.254 4.740 -0.012 0.000 0.285 65 N C 0.085 175.527 175.510 -0.114 0.000 1.027 65 N CA -0.069 52.936 53.050 -0.075 0.000 0.918 65 N CB 1.103 39.557 38.487 -0.055 0.000 1.152 65 N HN 0.868 nan 8.380 nan 0.000 0.485 66 D N 1.988 122.336 120.400 -0.086 0.000 2.500 66 D HA 0.186 4.819 4.640 -0.012 0.000 0.217 66 D C 0.973 177.262 176.300 -0.018 0.000 1.159 66 D CA 0.199 54.155 54.000 -0.073 0.000 0.828 66 D CB -0.357 40.428 40.800 -0.025 0.000 1.039 66 D HN 0.718 nan 8.370 nan 0.000 0.512 67 G N 2.141 110.926 108.800 -0.025 0.000 2.168 67 G HA2 -0.373 3.580 3.960 -0.012 0.000 0.263 67 G HA3 -0.373 3.580 3.960 -0.012 0.000 0.263 67 G C 0.780 175.674 174.900 -0.010 0.000 0.977 67 G CA 0.535 45.625 45.100 -0.018 0.000 0.659 67 G HN 0.665 nan 8.290 nan 0.000 0.533 68 R N -1.284 119.215 120.500 -0.002 0.000 2.563 68 R HA 0.391 4.724 4.340 -0.012 0.000 0.443 68 R C -0.300 175.994 176.300 -0.009 0.000 0.956 68 R CA 0.248 56.348 56.100 0.000 0.000 1.141 68 R CB -0.105 30.207 30.300 0.020 0.000 1.553 68 R HN 0.162 nan 8.270 nan 0.000 0.577 69 T N 2.465 117.002 114.554 -0.029 0.000 3.154 69 T HA 0.333 4.675 4.350 -0.012 0.000 0.381 69 T C -2.627 172.021 174.700 -0.087 0.000 1.368 69 T CA -1.579 60.486 62.100 -0.057 0.000 1.155 69 T CB 1.414 70.241 68.868 -0.069 0.000 1.120 69 T HN -0.018 nan 8.240 nan 0.000 0.570 70 P HA 0.194 nan 4.420 nan 0.000 0.258 70 P C 1.136 178.368 177.300 -0.114 0.000 1.172 70 P CA 1.113 64.166 63.100 -0.079 0.000 0.762 70 P CB 0.099 31.764 31.700 -0.060 0.000 0.764 71 G N 2.032 110.761 108.800 -0.119 0.000 2.143 71 G HA2 -0.265 3.687 3.960 -0.012 0.000 0.248 71 G HA3 -0.265 3.687 3.960 -0.012 0.000 0.248 71 G C 0.503 175.262 174.900 -0.236 0.000 0.991 71 G CA 0.168 45.175 45.100 -0.155 0.000 0.689 71 G HN 0.764 nan 8.290 nan 0.000 0.522 72 S N -0.718 114.843 115.700 -0.232 0.000 2.573 72 S HA 0.428 4.890 4.470 -0.012 0.000 0.277 72 S C 1.643 176.098 174.600 -0.242 0.000 1.346 72 S CA 0.208 58.234 58.200 -0.289 0.000 1.034 72 S CB 0.594 63.681 63.200 -0.189 0.000 0.879 72 S HN 0.336 nan 8.310 nan 0.000 0.528 73 R N 1.981 122.323 120.500 -0.264 0.000 2.308 73 R HA 0.131 4.464 4.340 -0.012 0.000 0.202 73 R C 0.280 176.522 176.300 -0.097 0.000 0.898 73 R CA 0.114 56.122 56.100 -0.154 0.000 1.046 73 R CB -1.027 29.206 30.300 -0.111 0.000 1.026 73 R HN 0.855 nan 8.270 nan 0.000 0.512 74 N N 1.534 120.182 118.700 -0.087 0.000 2.669 74 N HA -0.182 4.551 4.740 -0.012 0.000 0.266 74 N C 0.474 175.994 175.510 0.017 0.000 1.024 74 N CA 0.083 53.118 53.050 -0.024 0.000 0.766 74 N CB -0.647 37.828 38.487 -0.021 0.000 0.898 74 N HN 0.042 nan 8.380 nan 0.000 0.548 75 L N -0.503 120.736 121.223 0.027 0.000 2.156 75 L HA -0.013 4.320 4.340 -0.012 0.000 0.208 75 L C 2.140 179.141 176.870 0.218 0.000 1.095 75 L CA 1.141 56.043 54.840 0.104 0.000 0.770 75 L CB -0.869 41.192 42.059 0.004 0.000 0.914 75 L HN 0.655 nan 8.230 nan 0.000 0.439 76 c N -0.681 118.083 118.600 0.273 0.000 2.576 76 c HA 0.183 4.745 4.570 -0.012 0.000 0.267 76 c C 1.222 175.374 174.090 0.102 0.000 1.364 76 c CA -0.544 55.902 56.329 0.195 0.000 1.723 76 c CB -1.549 41.078 42.510 0.195 0.000 1.778 76 c HN 0.700 nan 8.230 nan 0.000 0.572 77 N N 0.330 119.078 118.700 0.080 0.000 2.727 77 N HA -0.191 4.542 4.740 -0.012 0.000 0.251 77 N C -1.095 174.430 175.510 0.025 0.000 1.040 77 N CA 0.541 53.615 53.050 0.040 0.000 0.712 77 N CB -1.077 37.432 38.487 0.037 0.000 0.912 77 N HN 0.512 nan 8.380 nan 0.000 0.545 78 I N 0.136 120.717 120.570 0.019 0.000 2.775 78 I HA 0.483 4.645 4.170 -0.012 0.000 0.295 78 I C -2.357 173.741 176.117 -0.032 0.000 1.287 78 I CA -1.991 59.308 61.300 -0.002 0.000 1.029 78 I CB 2.149 40.154 38.000 0.009 0.000 1.282 78 I HN -0.105 nan 8.210 nan 0.000 0.426 79 P HA 0.137 nan 4.420 nan 0.000 0.271 79 P C 0.683 177.895 177.300 -0.148 0.000 1.216 79 P CA 0.024 63.072 63.100 -0.087 0.000 0.771 79 P CB 0.576 32.238 31.700 -0.064 0.000 0.864 80 c N 1.799 120.231 118.600 -0.280 0.000 2.410 80 c HA -0.134 4.429 4.570 -0.012 0.000 0.281 80 c C 2.878 176.723 174.090 -0.408 0.000 1.318 80 c CA 1.814 57.818 56.329 -0.542 0.000 1.776 80 c CB -1.829 39.898 42.510 -1.306 0.000 1.942 80 c HN 0.701 nan 8.230 nan 0.000 0.508 81 S N 1.754 117.310 115.700 -0.239 0.000 2.419 81 S HA -0.097 4.365 4.470 -0.012 0.000 0.233 81 S C 1.909 176.494 174.600 -0.025 0.000 1.016 81 S CA 1.283 59.441 58.200 -0.069 0.000 0.974 81 S CB -0.480 62.703 63.200 -0.027 0.000 0.786 81 S HN 0.644 nan 8.310 nan 0.000 0.492 82 A N 1.665 124.459 122.820 -0.043 0.000 2.070 82 A HA 0.220 4.533 4.320 -0.012 0.000 0.220 82 A C 2.112 179.696 177.584 -0.000 0.000 1.159 82 A CA 0.969 52.996 52.037 -0.017 0.000 0.656 82 A CB -0.732 18.254 19.000 -0.024 0.000 0.800 82 A HN 0.590 nan 8.150 nan 0.000 0.453 83 L N -0.799 120.427 121.223 0.005 0.000 2.552 83 L HA 0.054 4.387 4.340 -0.012 0.000 0.227 83 L C 1.470 178.395 176.870 0.092 0.000 1.146 83 L CA 0.268 55.137 54.840 0.048 0.000 0.858 83 L CB -0.180 41.928 42.059 0.080 0.000 0.969 83 L HN 0.377 nan 8.230 nan 0.000 0.451 84 L N -1.635 119.645 121.223 0.094 0.000 2.640 84 L HA 0.133 4.465 4.340 -0.012 0.000 0.230 84 L C 1.386 178.306 176.870 0.083 0.000 1.123 84 L CA -0.164 54.743 54.840 0.111 0.000 0.900 84 L CB 0.209 42.347 42.059 0.133 0.000 1.146 84 L HN 0.101 nan 8.230 nan 0.000 0.484 85 S N 0.181 115.918 115.700 0.061 0.000 2.576 85 S HA -0.038 4.425 4.470 -0.012 0.000 0.272 85 S C 1.559 176.205 174.600 0.076 0.000 1.352 85 S CA 0.254 58.485 58.200 0.052 0.000 1.021 85 S CB 1.087 64.306 63.200 0.032 0.000 0.887 85 S HN 0.394 nan 8.310 nan 0.000 0.542 86 S N 1.480 117.218 115.700 0.063 0.000 2.453 86 S HA -0.038 4.424 4.470 -0.012 0.000 0.231 86 S C 0.480 175.163 174.600 0.138 0.000 1.005 86 S CA 0.467 58.714 58.200 0.078 0.000 0.949 86 S CB -0.360 62.836 63.200 -0.005 0.000 0.774 86 S HN 0.808 nan 8.310 nan 0.000 0.510 87 D N 2.231 122.684 120.400 0.089 0.000 2.325 87 D HA 0.138 4.770 4.640 -0.012 0.000 0.251 87 D C 0.970 177.280 176.300 0.016 0.000 1.196 87 D CA -0.597 53.448 54.000 0.076 0.000 0.866 87 D CB 0.709 41.535 40.800 0.045 0.000 1.101 87 D HN 0.500 nan 8.370 nan 0.000 0.476 88 I N 0.941 121.482 120.570 -0.049 0.000 3.749 88 I HA 0.026 4.188 4.170 -0.012 0.000 0.314 88 I C 1.140 177.041 176.117 -0.360 0.000 1.267 88 I CA -0.313 60.871 61.300 -0.192 0.000 1.169 88 I CB -0.162 37.669 38.000 -0.281 0.000 1.009 88 I HN 0.078 nan 8.210 nan 0.000 0.444 89 T N 1.836 116.173 114.554 -0.362 0.000 2.699 89 T HA -0.197 4.146 4.350 -0.012 0.000 0.268 89 T C 2.112 176.682 174.700 -0.216 0.000 1.036 89 T CA 2.074 63.951 62.100 -0.372 0.000 1.147 89 T CB -0.184 68.617 68.868 -0.112 0.000 0.862 89 T HN 0.658 nan 8.240 nan 0.000 0.446 90 A N 0.794 123.537 122.820 -0.128 0.000 1.968 90 A HA -0.012 4.301 4.320 -0.012 0.000 0.217 90 A C 2.620 180.149 177.584 -0.093 0.000 1.169 90 A CA 1.653 53.641 52.037 -0.082 0.000 0.638 90 A CB -0.718 18.257 19.000 -0.041 0.000 0.812 90 A HN 0.411 nan 8.150 nan 0.000 0.446 91 S N -0.504 115.131 115.700 -0.109 0.000 2.356 91 S HA -0.123 4.340 4.470 -0.012 0.000 0.223 91 S C 1.947 176.451 174.600 -0.160 0.000 1.032 91 S CA 1.459 59.602 58.200 -0.094 0.000 1.005 91 S CB -0.381 62.766 63.200 -0.088 0.000 0.867 91 S HN 0.339 nan 8.310 nan 0.000 0.449 92 V N 2.648 122.405 119.914 -0.262 0.000 2.295 92 V HA -0.231 3.881 4.120 -0.012 0.000 0.246 92 V C 1.902 177.809 176.094 -0.313 0.000 1.049 92 V CA 1.813 63.900 62.300 -0.356 0.000 1.024 92 V CB -0.978 30.587 31.823 -0.430 0.000 0.648 92 V HN 0.512 nan 8.190 nan 0.000 0.447 93 N N -0.815 117.750 118.700 -0.226 0.000 2.069 93 N HA -0.254 4.478 4.740 -0.012 0.000 0.191 93 N C 1.959 177.384 175.510 -0.142 0.000 1.031 93 N CA 1.672 54.620 53.050 -0.170 0.000 0.852 93 N CB -0.349 38.079 38.487 -0.098 0.000 1.018 93 N HN 0.509 nan 8.380 nan 0.000 0.423 94 c N 1.088 119.625 118.600 -0.105 0.000 2.432 94 c HA -0.025 4.537 4.570 -0.012 0.000 0.277 94 c C 2.954 176.952 174.090 -0.153 0.000 1.249 94 c CA 1.050 57.330 56.329 -0.082 0.000 1.725 94 c CB -1.214 41.282 42.510 -0.023 0.000 2.028 94 c HN 0.488 nan 8.230 nan 0.000 0.477 95 A N 0.135 122.888 122.820 -0.111 0.000 1.940 95 A HA -0.216 4.097 4.320 -0.012 0.000 0.219 95 A C 2.180 179.754 177.584 -0.017 0.000 1.176 95 A CA 1.964 54.024 52.037 0.038 0.000 0.631 95 A CB -0.597 18.410 19.000 0.011 0.000 0.814 95 A HN 0.774 nan 8.150 nan 0.000 0.446 96 K N -0.615 119.639 120.400 -0.243 0.000 2.097 96 K HA -0.133 4.180 4.320 -0.012 0.000 0.206 96 K C 2.125 178.714 176.600 -0.018 0.000 1.049 96 K CA 1.272 57.377 56.287 -0.303 0.000 0.933 96 K CB -0.092 32.025 32.500 -0.638 0.000 0.717 96 K HN 0.159 nan 8.250 nan 0.000 0.442 97 K N 1.305 121.663 120.400 -0.070 0.000 2.025 97 K HA -0.061 4.252 4.320 -0.012 0.000 0.207 97 K C 1.995 178.504 176.600 -0.153 0.000 1.049 97 K CA 1.245 57.517 56.287 -0.026 0.000 0.933 97 K CB -0.294 32.211 32.500 0.009 0.000 0.714 97 K HN 0.128 nan 8.250 nan 0.000 0.438 98 I N 0.041 120.329 120.570 -0.471 0.000 2.142 98 I HA -0.257 3.905 4.170 -0.012 0.000 0.240 98 I C 2.332 178.282 176.117 -0.279 0.000 1.078 98 I CA 0.908 61.758 61.300 -0.749 0.000 1.343 98 I CB -0.391 36.937 38.000 -1.120 0.000 1.046 98 I HN -0.112 nan 8.210 nan 0.000 0.405 99 V N 0.004 119.906 119.914 -0.020 0.000 2.720 99 V HA -0.216 3.896 4.120 -0.012 0.000 0.256 99 V C 2.081 178.251 176.094 0.128 0.000 1.082 99 V CA 2.117 64.483 62.300 0.110 0.000 1.101 99 V CB -0.160 31.881 31.823 0.363 0.000 0.693 99 V HN 0.394 nan 8.190 nan 0.000 0.479 100 S N -0.824 114.958 115.700 0.137 0.000 2.575 100 S HA -0.012 4.451 4.470 -0.012 0.000 0.215 100 S C 1.338 175.990 174.600 0.087 0.000 0.966 100 S CA 0.570 58.851 58.200 0.136 0.000 0.911 100 S CB -0.023 63.277 63.200 0.166 0.000 0.780 100 S HN 0.727 nan 8.310 nan 0.000 0.514 101 D N 0.983 121.422 120.400 0.064 0.000 2.371 101 D HA 0.102 4.734 4.640 -0.012 0.000 0.221 101 D C 1.490 177.809 176.300 0.032 0.000 0.986 101 D CA 1.106 55.151 54.000 0.075 0.000 0.899 101 D CB -0.099 40.780 40.800 0.132 0.000 0.902 101 D HN 0.438 nan 8.370 nan 0.000 0.530 102 G N -0.163 108.653 108.800 0.027 0.000 2.352 102 G HA2 -0.265 3.688 3.960 -0.012 0.000 0.204 102 G HA3 -0.265 3.688 3.960 -0.012 0.000 0.204 102 G C 0.997 175.905 174.900 0.014 0.000 1.004 102 G CA 0.068 45.179 45.100 0.018 0.000 0.648 102 G HN 0.298 nan 8.290 nan 0.000 0.491 103 N N 1.316 120.010 118.700 -0.009 0.000 2.270 103 N HA 0.460 5.193 4.740 -0.012 0.000 0.198 103 N C 1.420 176.932 175.510 0.003 0.000 1.117 103 N CA 1.597 54.646 53.050 -0.003 0.000 0.845 103 N CB 0.613 39.085 38.487 -0.026 0.000 0.980 103 N HN 1.320 nan 8.380 nan 0.000 0.486 104 G N 1.181 109.985 108.800 0.007 0.000 2.564 104 G HA2 -0.370 3.583 3.960 -0.012 0.000 0.273 104 G HA3 -0.370 3.583 3.960 -0.012 0.000 0.273 104 G C 0.796 175.537 174.900 -0.264 0.000 1.242 104 G CA 0.168 45.262 45.100 -0.010 0.000 0.951 104 G HN 0.188 nan 8.290 nan 0.000 0.564 105 M N 1.434 120.617 119.600 -0.696 0.000 2.630 105 M HA -0.014 4.458 4.480 -0.012 0.000 0.254 105 M C 2.100 178.221 176.300 -0.298 0.000 1.092 105 M CA 0.775 55.506 55.300 -0.950 0.000 1.087 105 M CB -0.483 30.569 32.600 -2.581 0.000 1.453 105 M HN 0.502 nan 8.290 nan 0.000 0.509 106 N N 0.956 119.646 118.700 -0.016 0.000 2.443 106 N HA -0.081 4.651 4.740 -0.012 0.000 0.184 106 N C 1.577 177.126 175.510 0.065 0.000 1.037 106 N CA 1.080 54.263 53.050 0.221 0.000 0.896 106 N CB -0.062 38.543 38.487 0.197 0.000 0.959 106 N HN 0.340 nan 8.380 nan 0.000 0.442 107 A N 0.166 122.910 122.820 -0.126 0.000 2.125 107 A HA -0.103 4.210 4.320 -0.012 0.000 0.219 107 A C 0.581 177.946 177.584 -0.364 0.000 1.156 107 A CA 0.514 52.352 52.037 -0.332 0.000 0.671 107 A CB -0.185 18.424 19.000 -0.652 0.000 0.794 107 A HN 0.278 nan 8.150 nan 0.000 0.459 108 W N -0.308 120.985 121.300 -0.012 0.000 2.291 108 W HA 0.360 5.013 4.660 -0.012 0.000 0.312 108 W C 1.065 177.654 176.519 0.116 0.000 1.061 108 W CA -0.810 56.557 57.345 0.038 0.000 1.296 108 W CB 1.230 30.690 29.460 0.000 0.000 1.223 108 W HN 0.021 nan 8.180 nan 0.000 0.421 109 V N 4.819 124.876 119.914 0.239 0.000 2.407 109 V HA -0.273 3.840 4.120 -0.012 0.000 0.248 109 V C 1.921 178.107 176.094 0.154 0.000 1.055 109 V CA 2.974 65.372 62.300 0.164 0.000 1.049 109 V CB -0.257 31.626 31.823 0.100 0.000 0.662 109 V HN 0.578 nan 8.190 nan 0.000 0.455 110 A N -1.367 121.563 122.820 0.183 0.000 2.014 110 A HA -0.183 4.130 4.320 -0.012 0.000 0.218 110 A C 1.882 179.533 177.584 0.111 0.000 1.163 110 A CA 1.411 53.511 52.037 0.106 0.000 0.652 110 A CB -0.913 18.167 19.000 0.133 0.000 0.808 110 A HN 0.872 nan 8.150 nan 0.000 0.449 111 W N 1.335 122.666 121.300 0.052 0.000 2.379 111 W HA -0.183 4.469 4.660 -0.013 0.000 0.307 111 W C 2.273 178.791 176.519 -0.001 0.000 1.200 111 W CA 1.994 59.335 57.345 -0.006 0.000 1.297 111 W CB -0.141 29.288 29.460 -0.052 0.000 1.140 111 W HN 0.275 nan 8.180 nan 0.000 0.507 112 R N -0.174 120.395 120.500 0.115 0.000 2.096 112 R HA -0.142 4.191 4.340 -0.012 0.000 0.235 112 R C 1.635 177.800 176.300 -0.225 0.000 1.127 112 R CA 1.558 57.591 56.100 -0.112 0.000 0.968 112 R CB -0.859 29.501 30.300 0.100 0.000 0.861 112 R HN 0.229 nan 8.270 nan 0.000 0.440 113 N N 0.224 118.838 118.700 -0.144 0.000 2.405 113 N HA 0.016 4.749 4.740 -0.012 0.000 0.175 113 N C 1.104 176.478 175.510 -0.227 0.000 1.051 113 N CA 0.738 53.694 53.050 -0.157 0.000 0.899 113 N CB 0.373 38.799 38.487 -0.101 0.000 1.000 113 N HN 0.253 nan 8.380 nan 0.000 0.451 114 R N -1.703 118.628 120.500 -0.282 0.000 2.544 114 R HA 0.340 4.672 4.340 -0.012 0.000 0.303 114 R C 0.628 176.783 176.300 -0.242 0.000 0.939 114 R CA 0.037 55.927 56.100 -0.350 0.000 1.102 114 R CB 0.563 30.463 30.300 -0.667 0.000 1.440 114 R HN 0.119 nan 8.270 nan 0.000 0.532 115 c N 0.250 118.653 118.600 -0.328 0.000 2.544 115 c HA 0.196 4.759 4.570 -0.012 0.000 0.475 115 c C 0.927 174.706 174.090 -0.519 0.000 1.360 115 c CA -0.432 55.709 56.329 -0.314 0.000 2.555 115 c CB 0.219 42.513 42.510 -0.360 0.000 3.012 115 c HN 0.238 nan 8.230 nan 0.000 0.552 116 K N 1.416 121.181 120.400 -1.059 0.000 2.473 116 K HA 0.248 4.560 4.320 -0.012 0.000 0.277 116 K C 1.166 177.538 176.600 -0.379 0.000 1.052 116 K CA 1.316 57.021 56.287 -0.970 0.000 1.114 116 K CB -0.256 31.567 32.500 -1.128 0.000 0.869 116 K HN 0.715 nan 8.250 nan 0.000 0.481 117 G N 2.577 111.266 108.800 -0.186 0.000 2.168 117 G HA2 -0.314 3.639 3.960 -0.012 0.000 0.263 117 G HA3 -0.314 3.639 3.960 -0.012 0.000 0.263 117 G C 0.228 175.099 174.900 -0.048 0.000 0.977 117 G CA 0.842 45.894 45.100 -0.081 0.000 0.659 117 G HN 0.826 nan 8.290 nan 0.000 0.533 118 T N -2.532 111.998 114.554 -0.040 0.000 2.884 118 T HA 0.543 4.886 4.350 -0.012 0.000 0.277 118 T C -0.047 174.692 174.700 0.065 0.000 0.976 118 T CA 0.215 62.325 62.100 0.017 0.000 0.956 118 T CB 1.929 70.823 68.868 0.043 0.000 1.113 118 T HN 0.117 nan 8.240 nan 0.000 0.554 119 D N 1.048 121.495 120.400 0.078 0.000 2.470 119 D HA 0.151 4.783 4.640 -0.012 0.000 0.226 119 D C 1.521 177.912 176.300 0.153 0.000 1.196 119 D CA -0.603 53.447 54.000 0.084 0.000 0.979 119 D CB -0.111 40.714 40.800 0.041 0.000 1.059 119 D HN 0.495 nan 8.370 nan 0.000 0.515 120 V N 1.387 121.426 119.914 0.207 0.000 2.970 120 V HA -0.143 3.970 4.120 -0.012 0.000 0.260 120 V C 1.931 178.220 176.094 0.324 0.000 1.100 120 V CA 0.980 63.493 62.300 0.355 0.000 1.122 120 V CB -0.731 31.276 31.823 0.306 0.000 0.721 120 V HN 0.428 nan 8.190 nan 0.000 0.483 121 Q N 0.408 120.320 119.800 0.187 0.000 2.364 121 Q HA -0.015 4.318 4.340 -0.012 0.000 0.207 121 Q C 2.289 178.351 176.000 0.103 0.000 0.970 121 Q CA 1.247 57.136 55.803 0.143 0.000 0.888 121 Q CB -0.214 28.580 28.738 0.094 0.000 0.951 121 Q HN 0.801 nan 8.270 nan 0.000 0.469 122 A N -0.632 122.213 122.820 0.041 0.000 2.125 122 A HA -0.161 4.152 4.320 -0.012 0.000 0.219 122 A C 1.159 178.639 177.584 -0.172 0.000 1.156 122 A CA 0.635 52.606 52.037 -0.110 0.000 0.671 122 A CB -0.704 18.165 19.000 -0.218 0.000 0.794 122 A HN 0.529 nan 8.150 nan 0.000 0.459 123 W N -0.098 121.244 121.300 0.070 0.000 2.678 123 W HA 0.136 4.787 4.660 -0.015 0.000 0.256 123 W C 1.640 178.196 176.519 0.061 0.000 1.280 123 W CA 0.745 58.136 57.345 0.077 0.000 1.345 123 W CB -0.035 29.483 29.460 0.097 0.000 1.118 123 W HN 0.480 nan 8.180 nan 0.000 0.629 124 I N -2.398 118.302 120.570 0.218 0.000 4.082 124 I HA 0.327 4.489 4.170 -0.012 0.000 0.337 124 I C 0.775 176.938 176.117 0.075 0.000 1.352 124 I CA -0.471 60.912 61.300 0.138 0.000 1.097 124 I CB -0.279 37.801 38.000 0.133 0.000 1.048 124 I HN -0.343 nan 8.210 nan 0.000 0.393 125 R N 2.141 122.669 120.500 0.047 0.000 2.643 125 R HA 0.306 4.639 4.340 -0.012 0.000 0.270 125 R C 1.249 177.555 176.300 0.011 0.000 1.061 125 R CA 0.890 57.000 56.100 0.017 0.000 1.107 125 R CB 0.379 30.675 30.300 -0.007 0.000 0.999 125 R HN 0.503 nan 8.270 nan 0.000 0.460 126 G N 0.987 109.793 108.800 0.010 0.000 2.245 126 G HA2 -0.321 3.631 3.960 -0.012 0.000 0.264 126 G HA3 -0.321 3.631 3.960 -0.012 0.000 0.264 126 G C 0.237 175.145 174.900 0.013 0.000 0.985 126 G CA 0.212 45.316 45.100 0.007 0.000 0.625 126 G HN 0.636 nan 8.290 nan 0.000 0.536 127 c N 0.381 118.993 118.600 0.021 0.000 2.534 127 c HA 0.678 5.240 4.570 -0.012 0.000 0.385 127 c C 1.131 175.231 174.090 0.017 0.000 1.264 127 c CA -0.672 55.670 56.329 0.021 0.000 2.342 127 c CB 1.175 43.702 42.510 0.028 0.000 2.564 127 c HN 0.522 nan 8.230 nan 0.000 0.603 128 R N 2.193 122.701 120.500 0.013 0.000 2.608 128 R HA 0.593 4.926 4.340 -0.012 0.000 0.277 128 R C -0.735 175.572 176.300 0.011 0.000 1.341 128 R CA 0.157 56.264 56.100 0.011 0.000 1.199 128 R CB -1.053 29.251 30.300 0.007 0.000 1.156 128 R HN 0.686 nan 8.270 nan 0.000 0.558 129 L N 0.000 121.232 121.223 0.015 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.850 54.840 0.016 0.000 0.813 129 L CB 0.000 42.071 42.059 0.020 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502