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 1sf7_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 0.000 176.638 176.600 0.063 0.000 0.988 1 K CA 0.000 56.306 56.287 0.032 0.000 0.838 1 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 2 V N 2.156 122.049 119.914 -0.036 0.000 2.488 2 V HA 0.475 4.585 4.120 -0.017 0.000 0.293 2 V C -1.200 174.858 176.094 -0.061 0.000 1.027 2 V CA -0.670 61.648 62.300 0.030 0.000 0.862 2 V CB 0.942 32.766 31.823 0.003 0.000 1.008 2 V HN 0.521 nan 8.190 nan 0.000 0.428 3 F N 2.292 122.242 119.950 -0.000 0.000 2.399 3 F HA 0.750 5.277 4.527 0.000 0.000 0.334 3 F C 1.198 176.875 175.800 -0.205 0.000 1.097 3 F CA 0.021 57.980 58.000 -0.068 0.000 1.076 3 F CB 1.622 40.603 39.000 -0.031 0.000 1.162 3 F HN 0.576 nan 8.300 nan 0.000 0.495 4 G N 2.005 110.766 108.800 -0.065 0.000 2.580 4 G HA2 0.234 4.183 3.960 -0.017 0.000 0.278 4 G HA3 0.234 4.183 3.960 -0.017 0.000 0.278 4 G C 0.788 175.460 174.900 -0.380 0.000 1.212 4 G CA -0.557 44.426 45.100 -0.196 0.000 0.939 4 G HN 0.749 nan 8.290 nan 0.000 0.513 5 R N -0.822 119.409 120.500 -0.448 0.000 2.088 5 R HA -0.123 4.207 4.340 -0.017 0.000 0.232 5 R C 2.253 178.440 176.300 -0.189 0.000 1.136 5 R CA 2.092 57.889 56.100 -0.506 0.000 0.926 5 R CB -0.844 29.337 30.300 -0.198 0.000 0.837 5 R HN 0.476 nan 8.270 nan 0.000 0.429 6 c N 1.409 119.962 118.600 -0.078 0.000 2.466 6 c HA 0.061 4.621 4.570 -0.017 0.000 0.283 6 c C 1.423 175.526 174.090 0.021 0.000 1.472 6 c CA 0.189 56.514 56.329 -0.006 0.000 1.765 6 c CB -0.845 41.667 42.510 0.003 0.000 1.724 6 c HN 0.508 nan 8.230 nan 0.000 0.560 7 E N -0.426 119.790 120.200 0.026 0.000 2.481 7 E HA 0.174 4.514 4.350 -0.017 0.000 0.198 7 E C 1.202 178.009 176.600 0.344 0.000 1.027 7 E CA 0.131 56.612 56.400 0.135 0.000 0.900 7 E CB 0.249 29.998 29.700 0.082 0.000 0.993 7 E HN 0.628 nan 8.360 nan 0.000 0.482 8 L N -0.578 120.751 121.223 0.177 0.000 3.069 8 L HA 0.373 4.703 4.340 -0.017 0.000 0.271 8 L C 1.215 178.026 176.870 -0.098 0.000 1.201 8 L CA 0.170 54.958 54.840 -0.086 0.000 1.015 8 L CB 0.401 42.301 42.059 -0.266 0.000 1.371 8 L HN -0.045 nan 8.230 nan 0.000 0.574 9 A N -0.824 122.005 122.820 0.014 0.000 2.192 9 A HA 0.424 4.734 4.320 -0.017 0.000 0.208 9 A C 1.971 179.567 177.584 0.021 0.000 1.220 9 A CA 0.665 52.720 52.037 0.030 0.000 0.900 9 A CB -0.028 19.028 19.000 0.094 0.000 0.937 9 A HN 0.327 nan 8.150 nan 0.000 0.487 10 A N 0.009 122.849 122.820 0.032 0.000 2.209 10 A HA 0.365 4.674 4.320 -0.017 0.000 0.212 10 A C 2.043 179.639 177.584 0.021 0.000 1.158 10 A CA 1.320 53.375 52.037 0.030 0.000 0.742 10 A CB -0.552 18.471 19.000 0.039 0.000 0.790 10 A HN 0.924 nan 8.150 nan 0.000 0.472 11 A N -0.709 122.120 122.820 0.015 0.000 2.119 11 A HA 0.083 4.392 4.320 -0.017 0.000 0.216 11 A C 2.002 179.628 177.584 0.071 0.000 1.152 11 A CA 1.128 53.194 52.037 0.048 0.000 0.708 11 A CB -0.435 18.564 19.000 -0.002 0.000 0.805 11 A HN 0.520 nan 8.150 nan 0.000 0.460 12 M N -1.169 118.416 119.600 -0.024 0.000 2.419 12 M HA -0.012 4.458 4.480 -0.017 0.000 0.264 12 M C 1.927 178.182 176.300 -0.076 0.000 1.082 12 M CA 1.171 56.416 55.300 -0.091 0.000 1.119 12 M CB -0.044 32.457 32.600 -0.165 0.000 1.398 12 M HN 0.342 nan 8.290 nan 0.000 0.453 13 K N 0.382 120.758 120.400 -0.040 0.000 2.444 13 K HA -0.010 4.299 4.320 -0.017 0.000 0.193 13 K C 1.758 178.310 176.600 -0.081 0.000 1.024 13 K CA 0.291 56.550 56.287 -0.047 0.000 1.077 13 K CB 0.321 32.812 32.500 -0.016 0.000 0.833 13 K HN 0.136 nan 8.250 nan 0.000 0.517 14 R N -0.801 119.635 120.500 -0.105 0.000 2.365 14 R HA 0.063 4.393 4.340 -0.017 0.000 0.223 14 R C 0.106 176.079 176.300 -0.546 0.000 0.899 14 R CA 0.372 56.319 56.100 -0.255 0.000 1.059 14 R CB 0.316 30.482 30.300 -0.223 0.000 1.086 14 R HN 0.249 nan 8.270 nan 0.000 0.522 15 H N -1.553 117.432 119.070 -0.143 0.000 2.581 15 H HA 0.302 4.847 4.556 -0.019 0.000 0.275 15 H C 0.572 175.746 175.328 -0.257 0.000 1.126 15 H CA 0.498 56.434 56.048 -0.187 0.000 1.097 15 H CB 1.668 31.314 29.762 -0.194 0.000 1.626 15 H HN 0.379 nan 8.280 nan 0.000 0.565 16 G N 0.933 109.622 108.800 -0.185 0.000 2.153 16 G HA2 -0.304 3.645 3.960 -0.017 0.000 0.252 16 G HA3 -0.304 3.645 3.960 -0.017 0.000 0.252 16 G C 0.873 175.617 174.900 -0.260 0.000 0.994 16 G CA 0.517 45.468 45.100 -0.247 0.000 0.698 16 G HN 0.455 nan 8.290 nan 0.000 0.521 17 L N -0.004 121.088 121.223 -0.219 0.000 2.509 17 L HA 0.176 4.506 4.340 -0.017 0.000 0.222 17 L C 1.266 178.097 176.870 -0.065 0.000 1.123 17 L CA 0.242 54.917 54.840 -0.275 0.000 0.856 17 L CB 0.082 41.805 42.059 -0.560 0.000 0.985 17 L HN 0.247 nan 8.230 nan 0.000 0.456 18 D N 1.407 121.806 120.400 -0.003 0.000 2.346 18 D HA -0.033 4.596 4.640 -0.017 0.000 0.260 18 D C 0.038 176.428 176.300 0.149 0.000 1.252 18 D CA 0.164 54.214 54.000 0.083 0.000 0.895 18 D CB -0.054 40.775 40.800 0.049 0.000 1.097 18 D HN 0.129 nan 8.370 nan 0.000 0.489 19 N N 2.541 121.371 118.700 0.217 0.000 2.714 19 N HA -0.302 4.428 4.740 -0.017 0.000 0.253 19 N C -1.330 174.323 175.510 0.238 0.000 1.024 19 N CA 0.340 53.514 53.050 0.206 0.000 0.726 19 N CB -1.170 37.393 38.487 0.127 0.000 0.908 19 N HN 0.405 nan 8.380 nan 0.000 0.542 20 Y N 0.769 121.167 120.300 0.163 0.000 2.360 20 Y HA 0.441 4.982 4.550 -0.016 0.000 0.337 20 Y C 0.466 176.466 175.900 0.166 0.000 1.039 20 Y CA -1.064 57.101 58.100 0.109 0.000 1.109 20 Y CB 0.834 39.311 38.460 0.029 0.000 1.201 20 Y HN 0.109 nan 8.280 nan 0.000 0.458 21 R N 4.352 124.463 120.500 -0.648 0.000 3.188 21 R HA -0.200 4.130 4.340 -0.017 0.000 0.247 21 R C 0.948 177.077 176.300 -0.284 0.000 0.918 21 R CA 1.016 56.791 56.100 -0.541 0.000 0.629 21 R CB -2.112 27.759 30.300 -0.715 0.000 1.087 21 R HN 1.454 nan 8.270 nan 0.000 0.462 22 G N -1.603 107.045 108.800 -0.254 0.000 2.212 22 G HA2 -0.387 3.563 3.960 -0.017 0.000 0.266 22 G HA3 -0.387 3.563 3.960 -0.017 0.000 0.266 22 G C -0.208 174.426 174.900 -0.442 0.000 0.978 22 G CA 0.739 45.621 45.100 -0.363 0.000 0.632 22 G HN 0.433 nan 8.290 nan 0.000 0.537 23 Y N 0.872 121.169 120.300 -0.004 0.000 2.409 23 Y HA 0.734 5.274 4.550 -0.017 0.000 0.339 23 Y C 0.754 176.692 175.900 0.064 0.000 1.033 23 Y CA -0.452 57.606 58.100 -0.070 0.000 1.094 23 Y CB 1.951 40.259 38.460 -0.253 0.000 1.210 23 Y HN 0.126 nan 8.280 nan 0.000 0.456 24 S N 1.717 117.497 115.700 0.132 0.000 2.632 24 S HA 0.127 4.587 4.470 -0.017 0.000 0.267 24 S C 1.103 175.863 174.600 0.266 0.000 1.276 24 S CA -0.582 57.714 58.200 0.159 0.000 0.998 24 S CB 0.517 63.771 63.200 0.090 0.000 0.953 24 S HN 0.736 nan 8.310 nan 0.000 0.547 25 L N 4.350 125.753 121.223 0.300 0.000 2.042 25 L HA 0.093 4.423 4.340 -0.017 0.000 0.210 25 L C 2.181 179.271 176.870 0.367 0.000 1.076 25 L CA 2.669 57.743 54.840 0.391 0.000 0.749 25 L CB -1.331 40.852 42.059 0.208 0.000 0.893 25 L HN 0.833 nan 8.230 nan 0.000 0.432 26 G N -0.929 107.993 108.800 0.203 0.000 2.422 26 G HA2 -0.263 3.687 3.960 -0.017 0.000 0.218 26 G HA3 -0.263 3.687 3.960 -0.017 0.000 0.218 26 G C 1.370 176.329 174.900 0.098 0.000 1.140 26 G CA 0.606 45.805 45.100 0.166 0.000 0.775 26 G HN 0.488 nan 8.290 nan 0.000 0.545 27 N N 0.288 118.966 118.700 -0.037 0.000 2.334 27 N HA -0.129 4.601 4.740 -0.017 0.000 0.187 27 N C 1.683 176.947 175.510 -0.410 0.000 1.016 27 N CA 1.004 53.926 53.050 -0.215 0.000 0.879 27 N CB -0.234 38.011 38.487 -0.403 0.000 0.965 27 N HN 0.655 nan 8.380 nan 0.000 0.438 28 W N 0.559 121.783 121.300 -0.127 0.000 2.501 28 W HA 0.050 4.700 4.660 -0.017 0.000 0.309 28 W C 2.251 178.652 176.519 -0.196 0.000 1.165 28 W CA -0.179 57.028 57.345 -0.230 0.000 1.381 28 W CB -0.796 28.547 29.460 -0.194 0.000 1.142 28 W HN -0.245 nan 8.180 nan 0.000 0.509 29 V N 0.359 120.366 119.914 0.154 0.000 2.660 29 V HA -0.369 3.741 4.120 -0.017 0.000 0.257 29 V C 2.135 178.153 176.094 -0.126 0.000 1.088 29 V CA 1.614 63.951 62.300 0.062 0.000 1.106 29 V CB -1.352 30.562 31.823 0.153 0.000 0.686 29 V HN 0.500 nan 8.190 nan 0.000 0.481 30 c N 0.648 119.092 118.600 -0.259 0.000 2.496 30 c HA -0.086 4.474 4.570 -0.017 0.000 0.281 30 c C 3.118 176.813 174.090 -0.658 0.000 1.250 30 c CA 0.970 56.801 56.329 -0.830 0.000 1.717 30 c CB -1.232 40.865 42.510 -0.687 0.000 2.082 30 c HN 0.576 nan 8.230 nan 0.000 0.472 31 A N 0.431 123.124 122.820 -0.213 0.000 2.084 31 A HA 0.011 4.320 4.320 -0.017 0.000 0.221 31 A C 2.405 179.898 177.584 -0.151 0.000 1.161 31 A CA 2.337 54.367 52.037 -0.013 0.000 0.653 31 A CB -1.049 17.950 19.000 -0.002 0.000 0.802 31 A HN 0.994 nan 8.150 nan 0.000 0.457 32 A N -0.054 122.607 122.820 -0.265 0.000 1.908 32 A HA -0.190 4.119 4.320 -0.017 0.000 0.218 32 A C 2.038 179.331 177.584 -0.486 0.000 1.181 32 A CA 2.294 54.167 52.037 -0.272 0.000 0.627 32 A CB -0.356 18.525 19.000 -0.198 0.000 0.818 32 A HN 0.449 nan 8.150 nan 0.000 0.445 33 K N -1.332 118.565 120.400 -0.840 0.000 2.439 33 K HA 0.050 4.360 4.320 -0.017 0.000 0.197 33 K C 0.572 176.740 176.600 -0.719 0.000 1.041 33 K CA 0.877 56.503 56.287 -1.101 0.000 0.970 33 K CB -0.406 31.340 32.500 -1.257 0.000 0.773 33 K HN 0.389 nan 8.250 nan 0.000 0.479 34 F N 0.034 119.791 119.950 -0.323 0.000 2.721 34 F HA 0.272 4.790 4.527 -0.015 0.000 0.301 34 F C 1.600 177.348 175.800 -0.086 0.000 1.096 34 F CA 0.059 57.953 58.000 -0.176 0.000 1.308 34 F CB 0.506 39.402 39.000 -0.173 0.000 1.086 34 F HN 0.020 nan 8.300 nan 0.000 0.587 35 E N -1.229 119.001 120.200 0.049 0.000 2.290 35 E HA 0.190 4.530 4.350 -0.017 0.000 0.199 35 E C 1.228 177.857 176.600 0.047 0.000 0.912 35 E CA 0.566 57.019 56.400 0.087 0.000 0.924 35 E CB 0.395 30.181 29.700 0.142 0.000 0.901 35 E HN 0.087 nan 8.360 nan 0.000 0.487 36 S N 0.532 116.227 115.700 -0.008 0.000 2.820 36 S HA 0.047 4.506 4.470 -0.017 0.000 0.265 36 S C -0.046 174.545 174.600 -0.015 0.000 1.043 36 S CA -0.220 57.984 58.200 0.007 0.000 1.245 36 S CB 0.395 63.613 63.200 0.030 0.000 1.187 36 S HN 0.177 nan 8.310 nan 0.000 0.673 37 N N 1.469 120.104 118.700 -0.108 0.000 2.708 37 N HA -0.230 4.499 4.740 -0.017 0.000 0.255 37 N C -0.532 174.969 175.510 -0.014 0.000 1.046 37 N CA 0.464 53.416 53.050 -0.163 0.000 0.715 37 N CB -2.205 36.261 38.487 -0.035 0.000 0.895 37 N HN 0.284 nan 8.380 nan 0.000 0.545 38 F N -3.338 116.616 119.950 0.006 0.000 3.093 38 F HA -0.297 4.221 4.527 -0.015 0.000 0.287 38 F C 0.754 176.602 175.800 0.081 0.000 0.882 38 F CA 1.148 59.164 58.000 0.028 0.000 1.063 38 F CB -1.815 37.226 39.000 0.069 0.000 1.097 38 F HN 0.593 nan 8.300 nan 0.000 0.604 39 N N -0.450 118.364 118.700 0.190 0.000 2.249 39 N HA 0.466 5.196 4.740 -0.017 0.000 0.296 39 N C 0.727 176.305 175.510 0.113 0.000 1.051 39 N CA 0.123 53.276 53.050 0.172 0.000 0.815 39 N CB 1.520 40.089 38.487 0.136 0.000 1.487 39 N HN 0.028 nan 8.380 nan 0.000 0.475 40 T N -0.235 114.393 114.554 0.123 0.000 3.081 40 T HA 0.041 4.381 4.350 -0.017 0.000 0.255 40 T C 0.848 175.593 174.700 0.075 0.000 1.113 40 T CA 0.779 62.931 62.100 0.086 0.000 1.082 40 T CB -0.050 68.871 68.868 0.089 0.000 0.939 40 T HN 0.557 nan 8.240 nan 0.000 0.506 41 Q N 0.822 120.667 119.800 0.074 0.000 2.320 41 Q HA 0.448 4.778 4.340 -0.017 0.000 0.201 41 Q C 0.347 176.368 176.000 0.036 0.000 0.910 41 Q CA -0.322 55.512 55.803 0.053 0.000 0.946 41 Q CB 0.367 29.135 28.738 0.051 0.000 1.062 41 Q HN 0.627 nan 8.270 nan 0.000 0.503 42 A N 1.620 124.463 122.820 0.039 0.000 2.294 42 A HA 0.421 4.731 4.320 -0.017 0.000 0.316 42 A C 0.043 177.633 177.584 0.010 0.000 1.359 42 A CA -0.242 51.811 52.037 0.026 0.000 0.956 42 A CB 0.061 19.084 19.000 0.037 0.000 1.155 42 A HN 0.161 nan 8.150 nan 0.000 0.544 43 T N 0.228 114.770 114.554 -0.020 0.000 2.896 43 T HA 0.755 5.094 4.350 -0.017 0.000 0.297 43 T C -0.738 173.919 174.700 -0.072 0.000 1.108 43 T CA -0.885 61.179 62.100 -0.060 0.000 1.004 43 T CB 1.499 70.283 68.868 -0.140 0.000 1.159 43 T HN 0.558 nan 8.240 nan 0.000 0.499 44 N N -0.453 118.199 118.700 -0.080 0.000 2.591 44 N HA 0.517 5.247 4.740 -0.017 0.000 0.263 44 N C -1.140 174.329 175.510 -0.068 0.000 1.308 44 N CA -1.039 51.973 53.050 -0.063 0.000 0.837 44 N CB 2.533 41.006 38.487 -0.024 0.000 1.548 44 N HN 0.750 nan 8.380 nan 0.000 0.493 45 R N 0.683 121.151 120.500 -0.053 0.000 2.541 45 R HA 0.452 4.781 4.340 -0.017 0.000 0.254 45 R C -0.817 175.479 176.300 -0.008 0.000 1.130 45 R CA -0.349 55.731 56.100 -0.033 0.000 1.152 45 R CB 0.541 30.822 30.300 -0.032 0.000 1.222 45 R HN 0.592 nan 8.270 nan 0.000 0.579 46 N N -1.259 117.442 118.700 0.003 0.000 2.509 46 N HA 0.174 4.904 4.740 -0.017 0.000 0.280 46 N C -0.260 175.253 175.510 0.006 0.000 1.306 46 N CA -0.569 52.486 53.050 0.009 0.000 0.782 46 N CB 1.864 40.364 38.487 0.021 0.000 1.493 46 N HN 0.508 nan 8.380 nan 0.000 0.498 47 T N -0.349 114.209 114.554 0.008 0.000 3.098 47 T HA -0.103 4.237 4.350 -0.017 0.000 0.266 47 T C 0.725 175.427 174.700 0.003 0.000 1.145 47 T CA 1.039 63.142 62.100 0.005 0.000 1.092 47 T CB -0.251 68.621 68.868 0.007 0.000 0.908 47 T HN 0.574 nan 8.240 nan 0.000 0.526 48 D N -0.114 120.289 120.400 0.005 0.000 2.379 48 D HA 0.230 4.860 4.640 -0.017 0.000 0.208 48 D C 1.601 177.895 176.300 -0.011 0.000 1.065 48 D CA 0.659 54.658 54.000 -0.000 0.000 0.848 48 D CB -0.452 40.354 40.800 0.010 0.000 0.949 48 D HN 0.353 nan 8.370 nan 0.000 0.509 49 G N 0.402 109.198 108.800 -0.006 0.000 2.195 49 G HA2 -0.270 3.679 3.960 -0.017 0.000 0.246 49 G HA3 -0.270 3.679 3.960 -0.017 0.000 0.246 49 G C 0.328 175.227 174.900 -0.003 0.000 0.984 49 G CA 0.321 45.415 45.100 -0.010 0.000 0.633 49 G HN 0.809 nan 8.290 nan 0.000 0.525 50 S N 0.843 116.545 115.700 0.005 0.000 2.499 50 S HA 0.612 5.072 4.470 -0.017 0.000 0.275 50 S C 0.175 174.811 174.600 0.060 0.000 1.257 50 S CA 0.359 58.576 58.200 0.028 0.000 1.050 50 S CB 1.759 64.978 63.200 0.032 0.000 0.937 50 S HN 0.510 nan 8.310 nan 0.000 0.490 51 T N 3.768 118.385 114.554 0.105 0.000 2.856 51 T HA 0.290 4.630 4.350 -0.017 0.000 0.292 51 T C -0.180 174.608 174.700 0.148 0.000 0.980 51 T CA -0.512 61.630 62.100 0.070 0.000 1.091 51 T CB 0.523 69.396 68.868 0.008 0.000 0.936 51 T HN 0.613 nan 8.240 nan 0.000 0.503 52 D N 1.088 121.496 120.400 0.014 0.000 2.329 52 D HA 0.305 4.934 4.640 -0.017 0.000 0.246 52 D C -0.793 175.487 176.300 -0.033 0.000 1.111 52 D CA 0.082 54.131 54.000 0.082 0.000 0.941 52 D CB 0.714 41.533 40.800 0.032 0.000 1.169 52 D HN 0.467 nan 8.370 nan 0.000 0.441 53 Y N -0.257 120.067 120.300 0.040 0.000 2.322 53 Y HA 0.455 4.994 4.550 -0.018 0.000 0.324 53 Y C 0.853 176.775 175.900 0.037 0.000 1.027 53 Y CA -0.377 57.746 58.100 0.037 0.000 1.179 53 Y CB 1.733 40.217 38.460 0.039 0.000 1.136 53 Y HN 0.661 nan 8.280 nan 0.000 0.449 54 G N 1.796 110.666 108.800 0.116 0.000 2.741 54 G HA2 -0.296 3.653 3.960 -0.017 0.000 0.222 54 G HA3 -0.296 3.653 3.960 -0.017 0.000 0.222 54 G C 0.472 175.417 174.900 0.077 0.000 1.364 54 G CA -0.175 44.980 45.100 0.091 0.000 0.866 54 G HN 0.728 nan 8.290 nan 0.000 0.555 55 I N 0.349 120.956 120.570 0.062 0.000 2.657 55 I HA -0.019 4.140 4.170 -0.017 0.000 0.261 55 I C 2.381 178.542 176.117 0.074 0.000 1.212 55 I CA 1.581 62.910 61.300 0.048 0.000 1.453 55 I CB -0.295 37.716 38.000 0.018 0.000 1.092 55 I HN 0.451 nan 8.210 nan 0.000 0.452 56 L N -0.216 121.068 121.223 0.103 0.000 2.341 56 L HA 0.031 4.361 4.340 -0.017 0.000 0.214 56 L C 0.654 177.645 176.870 0.201 0.000 1.115 56 L CA 0.138 55.085 54.840 0.179 0.000 0.820 56 L CB -0.361 41.786 42.059 0.146 0.000 0.944 56 L HN 0.218 nan 8.230 nan 0.000 0.452 57 Q N 0.569 120.449 119.800 0.134 0.000 2.463 57 Q HA -0.166 4.164 4.340 -0.017 0.000 0.299 57 Q C -0.418 175.623 176.000 0.068 0.000 1.353 57 Q CA 0.905 56.770 55.803 0.104 0.000 0.828 57 Q CB -2.067 26.740 28.738 0.115 0.000 1.157 57 Q HN 0.481 nan 8.270 nan 0.000 0.436 58 I N 1.631 122.266 120.570 0.108 0.000 2.488 58 I HA 0.185 4.344 4.170 -0.017 0.000 0.299 58 I C 0.874 177.123 176.117 0.220 0.000 0.984 58 I CA -0.786 60.581 61.300 0.111 0.000 1.250 58 I CB 1.101 39.161 38.000 0.101 0.000 1.389 58 I HN 0.142 nan 8.210 nan 0.000 0.488 59 N N 2.700 121.535 118.700 0.225 0.000 2.456 59 N HA 0.116 4.846 4.740 -0.017 0.000 0.288 59 N C 0.277 175.904 175.510 0.195 0.000 1.059 59 N CA -0.872 52.314 53.050 0.226 0.000 0.946 59 N CB 1.436 40.029 38.487 0.177 0.000 1.150 59 N HN 0.581 nan 8.380 nan 0.000 0.479 60 S N 0.861 116.669 115.700 0.180 0.000 2.555 60 S HA -0.111 4.348 4.470 -0.017 0.000 0.230 60 S C 1.526 176.117 174.600 -0.016 0.000 0.978 60 S CA 0.135 58.364 58.200 0.049 0.000 0.934 60 S CB -0.231 63.035 63.200 0.110 0.000 0.766 60 S HN 0.714 nan 8.310 nan 0.000 0.533 61 R N 0.184 120.663 120.500 -0.034 0.000 2.057 61 R HA -0.008 4.321 4.340 -0.017 0.000 0.229 61 R C 1.431 177.522 176.300 -0.348 0.000 1.136 61 R CA 1.615 57.590 56.100 -0.207 0.000 0.952 61 R CB -0.187 29.979 30.300 -0.224 0.000 0.848 61 R HN 0.564 nan 8.270 nan 0.000 0.430 62 W N -2.026 119.134 121.300 -0.233 0.000 2.842 62 W HA 0.188 4.837 4.660 -0.018 0.000 0.267 62 W C 1.333 177.420 176.519 -0.721 0.000 1.219 62 W CA -0.655 56.367 57.345 -0.539 0.000 1.458 62 W CB 0.117 29.116 29.460 -0.768 0.000 1.006 62 W HN 0.108 nan 8.180 nan 0.000 0.603 63 W N -0.891 120.494 121.300 0.141 0.000 2.850 63 W HA 0.144 4.794 4.660 -0.017 0.000 0.260 63 W C 1.234 177.742 176.519 -0.019 0.000 1.129 63 W CA 0.326 57.702 57.345 0.052 0.000 1.587 63 W CB -0.497 28.972 29.460 0.015 0.000 1.041 63 W HN -0.337 nan 8.180 nan 0.000 0.614 64 c N -0.593 118.078 118.600 0.118 0.000 2.857 64 c HA 0.634 5.194 4.570 -0.017 0.000 0.397 64 c C -0.140 173.899 174.090 -0.084 0.000 1.558 64 c CA -1.104 55.216 56.329 -0.015 0.000 1.694 64 c CB 0.505 42.940 42.510 -0.126 0.000 2.120 64 c HN 0.183 nan 8.230 nan 0.000 0.475 65 N N 1.161 119.795 118.700 -0.110 0.000 2.457 65 N HA 0.396 5.126 4.740 -0.017 0.000 0.250 65 N C -0.137 175.302 175.510 -0.118 0.000 0.982 65 N CA -0.033 52.964 53.050 -0.090 0.000 0.941 65 N CB 0.629 39.084 38.487 -0.053 0.000 1.120 65 N HN 0.851 nan 8.380 nan 0.000 0.505 66 D N 1.860 122.218 120.400 -0.070 0.000 2.486 66 D HA 0.167 4.797 4.640 -0.017 0.000 0.243 66 D C 1.143 177.459 176.300 0.027 0.000 1.146 66 D CA 0.525 54.530 54.000 0.008 0.000 0.821 66 D CB -0.372 40.501 40.800 0.121 0.000 1.201 66 D HN 0.608 nan 8.370 nan 0.000 0.525 67 G N 2.201 111.000 108.800 -0.002 0.000 2.245 67 G HA2 -0.435 3.515 3.960 -0.017 0.000 0.264 67 G HA3 -0.435 3.515 3.960 -0.017 0.000 0.264 67 G C 1.221 176.117 174.900 -0.005 0.000 0.985 67 G CA 0.619 45.715 45.100 -0.008 0.000 0.625 67 G HN 0.615 nan 8.290 nan 0.000 0.536 68 R N 0.618 121.124 120.500 0.011 0.000 2.310 68 R HA 0.248 4.577 4.340 -0.017 0.000 0.202 68 R C 0.460 176.754 176.300 -0.010 0.000 0.933 68 R CA 1.103 57.207 56.100 0.007 0.000 1.054 68 R CB -0.333 29.982 30.300 0.025 0.000 0.985 68 R HN 0.554 nan 8.270 nan 0.000 0.489 69 T N -0.238 114.302 114.554 -0.024 0.000 3.042 69 T HA 0.452 4.792 4.350 -0.017 0.000 0.356 69 T C -2.682 171.970 174.700 -0.080 0.000 1.233 69 T CA -2.351 59.714 62.100 -0.059 0.000 1.038 69 T CB 1.725 70.552 68.868 -0.068 0.000 1.089 69 T HN -0.082 nan 8.240 nan 0.000 0.531 70 P HA 0.452 nan 4.420 nan 0.000 0.278 70 P C 1.141 178.371 177.300 -0.118 0.000 1.238 70 P CA 0.523 63.574 63.100 -0.082 0.000 0.794 70 P CB 0.725 32.386 31.700 -0.065 0.000 0.955 71 G N 1.167 109.898 108.800 -0.115 0.000 2.153 71 G HA2 -0.247 3.702 3.960 -0.017 0.000 0.252 71 G HA3 -0.247 3.702 3.960 -0.017 0.000 0.252 71 G C 0.431 175.202 174.900 -0.215 0.000 0.994 71 G CA 0.359 45.370 45.100 -0.149 0.000 0.698 71 G HN 0.736 nan 8.290 nan 0.000 0.521 72 S N -0.926 114.663 115.700 -0.186 0.000 2.545 72 S HA 0.546 5.006 4.470 -0.017 0.000 0.275 72 S C 1.758 176.257 174.600 -0.168 0.000 1.299 72 S CA 0.167 58.236 58.200 -0.218 0.000 1.048 72 S CB 0.912 64.021 63.200 -0.152 0.000 0.938 72 S HN 0.431 nan 8.310 nan 0.000 0.496 73 R N 2.688 123.079 120.500 -0.182 0.000 2.055 73 R HA 0.061 4.391 4.340 -0.017 0.000 0.226 73 R C 0.458 176.724 176.300 -0.058 0.000 1.135 73 R CA 0.838 56.876 56.100 -0.104 0.000 0.959 73 R CB -0.346 29.910 30.300 -0.074 0.000 0.854 73 R HN 0.845 nan 8.270 nan 0.000 0.431 74 N N 0.294 118.970 118.700 -0.040 0.000 2.738 74 N HA -0.174 4.555 4.740 -0.017 0.000 0.249 74 N C -0.016 175.546 175.510 0.087 0.000 1.047 74 N CA 0.260 53.333 53.050 0.038 0.000 0.707 74 N CB -1.195 37.296 38.487 0.006 0.000 0.937 74 N HN 0.270 nan 8.380 nan 0.000 0.545 75 L N -1.135 120.173 121.223 0.141 0.000 2.478 75 L HA -0.062 4.268 4.340 -0.017 0.000 0.223 75 L C 2.098 179.108 176.870 0.233 0.000 1.140 75 L CA 0.779 55.729 54.840 0.184 0.000 0.842 75 L CB -0.269 41.922 42.059 0.220 0.000 0.953 75 L HN 0.496 nan 8.230 nan 0.000 0.452 76 c N -0.329 118.443 118.600 0.286 0.000 2.440 76 c HA -0.038 4.522 4.570 -0.017 0.000 0.278 76 c C 1.323 175.469 174.090 0.093 0.000 1.295 76 c CA -0.170 56.267 56.329 0.179 0.000 1.738 76 c CB -1.002 41.607 42.510 0.164 0.000 1.987 76 c HN 0.663 nan 8.230 nan 0.000 0.492 77 N N 0.331 119.079 118.700 0.080 0.000 2.756 77 N HA -0.154 4.576 4.740 -0.017 0.000 0.248 77 N C -0.786 174.738 175.510 0.023 0.000 1.062 77 N CA 0.949 54.024 53.050 0.042 0.000 0.696 77 N CB -1.153 37.358 38.487 0.040 0.000 0.946 77 N HN 0.566 nan 8.380 nan 0.000 0.548 78 I N -0.107 120.471 120.570 0.014 0.000 2.841 78 I HA 0.281 4.441 4.170 -0.017 0.000 0.298 78 I C -2.227 173.876 176.117 -0.024 0.000 1.304 78 I CA -1.646 59.652 61.300 -0.003 0.000 1.019 78 I CB 2.782 40.781 38.000 -0.003 0.000 1.282 78 I HN -0.206 nan 8.210 nan 0.000 0.432 79 P HA 0.056 nan 4.420 nan 0.000 0.268 79 P C 0.643 177.893 177.300 -0.084 0.000 1.204 79 P CA -0.058 63.013 63.100 -0.050 0.000 0.768 79 P CB 0.794 32.481 31.700 -0.020 0.000 0.842 80 c N 2.085 120.571 118.600 -0.189 0.000 2.403 80 c HA -0.137 4.423 4.570 -0.017 0.000 0.279 80 c C 2.748 176.790 174.090 -0.080 0.000 1.269 80 c CA 1.823 57.943 56.329 -0.349 0.000 1.774 80 c CB -1.864 39.973 42.510 -1.122 0.000 1.993 80 c HN 0.722 nan 8.230 nan 0.000 0.496 81 S N 1.081 116.788 115.700 0.012 0.000 2.603 81 S HA 0.124 4.584 4.470 -0.017 0.000 0.229 81 S C 1.512 176.144 174.600 0.054 0.000 0.972 81 S CA 0.887 59.143 58.200 0.094 0.000 0.935 81 S CB -0.346 62.909 63.200 0.090 0.000 0.769 81 S HN 0.639 nan 8.310 nan 0.000 0.536 82 A N 0.724 123.556 122.820 0.020 0.000 2.235 82 A HA 0.462 4.772 4.320 -0.017 0.000 0.208 82 A C 1.737 179.328 177.584 0.012 0.000 1.172 82 A CA 0.332 52.376 52.037 0.011 0.000 0.786 82 A CB -0.425 18.573 19.000 -0.005 0.000 0.804 82 A HN 0.590 nan 8.150 nan 0.000 0.479 83 L N -2.235 119.006 121.223 0.030 0.000 2.624 83 L HA 0.197 4.526 4.340 -0.017 0.000 0.222 83 L C 1.897 178.793 176.870 0.042 0.000 1.046 83 L CA 0.139 54.993 54.840 0.023 0.000 0.872 83 L CB -0.296 41.777 42.059 0.025 0.000 1.190 83 L HN 0.237 nan 8.230 nan 0.000 0.487 84 L N -0.043 121.224 121.223 0.073 0.000 2.261 84 L HA -0.104 4.226 4.340 -0.017 0.000 0.216 84 L C 1.589 178.500 176.870 0.068 0.000 1.114 84 L CA 0.432 55.319 54.840 0.078 0.000 0.777 84 L CB -0.290 41.828 42.059 0.098 0.000 0.910 84 L HN 0.143 nan 8.230 nan 0.000 0.440 85 S N -0.871 114.864 115.700 0.059 0.000 2.600 85 S HA -0.004 4.456 4.470 -0.017 0.000 0.265 85 S C 1.583 176.226 174.600 0.072 0.000 1.325 85 S CA 0.162 58.397 58.200 0.058 0.000 1.002 85 S CB 1.222 64.449 63.200 0.046 0.000 0.921 85 S HN 0.388 nan 8.310 nan 0.000 0.554 86 S N 1.439 117.187 115.700 0.081 0.000 2.402 86 S HA -0.163 4.296 4.470 -0.017 0.000 0.233 86 S C 0.470 175.143 174.600 0.122 0.000 1.030 86 S CA 1.366 59.638 58.200 0.119 0.000 1.003 86 S CB -0.432 62.817 63.200 0.082 0.000 0.813 86 S HN 0.765 nan 8.310 nan 0.000 0.477 87 D N 0.361 120.806 120.400 0.076 0.000 2.280 87 D HA 0.408 5.038 4.640 -0.017 0.000 0.243 87 D C -0.005 176.311 176.300 0.028 0.000 1.129 87 D CA -0.425 53.611 54.000 0.060 0.000 0.848 87 D CB 0.703 41.530 40.800 0.045 0.000 1.107 87 D HN 0.326 nan 8.370 nan 0.000 0.471 88 I N 2.829 123.400 120.570 0.001 0.000 3.947 88 I HA -0.008 4.152 4.170 -0.017 0.000 0.327 88 I C 1.704 177.740 176.117 -0.134 0.000 1.519 88 I CA -0.027 61.231 61.300 -0.069 0.000 1.122 88 I CB 0.476 38.413 38.000 -0.106 0.000 1.146 88 I HN 0.329 nan 8.210 nan 0.000 0.442 89 T N 1.125 115.652 114.554 -0.046 0.000 2.869 89 T HA -0.169 4.171 4.350 -0.017 0.000 0.270 89 T C 1.730 176.417 174.700 -0.022 0.000 1.082 89 T CA 1.806 63.916 62.100 0.017 0.000 1.123 89 T CB 0.036 68.953 68.868 0.081 0.000 0.856 89 T HN 0.529 nan 8.240 nan 0.000 0.499 90 A N -0.130 122.658 122.820 -0.054 0.000 2.431 90 A HA 0.366 4.676 4.320 -0.017 0.000 0.239 90 A C 2.085 179.618 177.584 -0.085 0.000 1.230 90 A CA -0.011 51.997 52.037 -0.049 0.000 0.928 90 A CB 0.148 19.136 19.000 -0.020 0.000 1.006 90 A HN 0.321 nan 8.150 nan 0.000 0.520 91 S N -0.028 115.599 115.700 -0.122 0.000 2.584 91 S HA -0.052 4.408 4.470 -0.017 0.000 0.240 91 S C 1.220 175.735 174.600 -0.142 0.000 0.975 91 S CA 1.416 59.545 58.200 -0.118 0.000 0.949 91 S CB -0.078 63.053 63.200 -0.115 0.000 0.761 91 S HN 0.390 nan 8.310 nan 0.000 0.536 92 V N 1.025 120.833 119.914 -0.178 0.000 3.605 92 V HA 0.144 4.254 4.120 -0.017 0.000 0.284 92 V C 1.525 177.540 176.094 -0.130 0.000 1.386 92 V CA 0.009 62.205 62.300 -0.173 0.000 1.053 92 V CB -0.354 31.322 31.823 -0.244 0.000 0.857 92 V HN 0.318 nan 8.190 nan 0.000 0.436 93 N N 0.362 119.002 118.700 -0.099 0.000 2.258 93 N HA -0.206 4.524 4.740 -0.017 0.000 0.187 93 N C 1.777 177.240 175.510 -0.077 0.000 1.012 93 N CA 1.824 54.831 53.050 -0.073 0.000 0.870 93 N CB -0.362 38.098 38.487 -0.045 0.000 0.977 93 N HN 0.570 nan 8.380 nan 0.000 0.434 94 c N 0.308 118.844 118.600 -0.107 0.000 2.544 94 c HA 0.276 4.835 4.570 -0.017 0.000 0.280 94 c C 2.682 176.639 174.090 -0.221 0.000 1.295 94 c CA 0.746 56.967 56.329 -0.180 0.000 1.702 94 c CB -1.117 41.276 42.510 -0.194 0.000 2.090 94 c HN 0.462 nan 8.230 nan 0.000 0.493 95 A N 0.128 122.861 122.820 -0.144 0.000 2.131 95 A HA -0.170 4.139 4.320 -0.017 0.000 0.220 95 A C 2.064 179.656 177.584 0.014 0.000 1.158 95 A CA 1.675 53.710 52.037 -0.003 0.000 0.665 95 A CB -0.512 18.530 19.000 0.070 0.000 0.795 95 A HN 0.787 nan 8.150 nan 0.000 0.460 96 K N -0.441 119.931 120.400 -0.047 0.000 2.031 96 K HA -0.052 4.258 4.320 -0.017 0.000 0.205 96 K C 1.771 178.435 176.600 0.106 0.000 1.049 96 K CA 1.574 57.871 56.287 0.017 0.000 0.939 96 K CB -0.084 32.399 32.500 -0.028 0.000 0.717 96 K HN 0.366 nan 8.250 nan 0.000 0.438 97 K N 0.384 120.803 120.400 0.031 0.000 2.379 97 K HA 0.166 4.476 4.320 -0.017 0.000 0.194 97 K C 1.577 178.180 176.600 0.006 0.000 1.031 97 K CA 0.087 56.400 56.287 0.043 0.000 1.037 97 K CB 0.304 32.821 32.500 0.029 0.000 0.824 97 K HN 0.050 nan 8.250 nan 0.000 0.516 98 I N 0.874 121.395 120.570 -0.082 0.000 2.657 98 I HA -0.252 3.908 4.170 -0.017 0.000 0.261 98 I C 1.398 177.561 176.117 0.076 0.000 1.212 98 I CA 1.025 62.235 61.300 -0.150 0.000 1.453 98 I CB -0.001 37.836 38.000 -0.273 0.000 1.092 98 I HN -0.049 nan 8.210 nan 0.000 0.452 99 V N -1.483 118.524 119.914 0.155 0.000 3.431 99 V HA -0.045 4.064 4.120 -0.017 0.000 0.253 99 V C 2.185 178.367 176.094 0.146 0.000 1.184 99 V CA 1.133 63.557 62.300 0.206 0.000 1.104 99 V CB 0.383 32.396 31.823 0.316 0.000 0.799 99 V HN 0.376 nan 8.190 nan 0.000 0.462 100 S N 0.580 116.345 115.700 0.107 0.000 2.481 100 S HA -0.195 4.264 4.470 -0.017 0.000 0.231 100 S C 1.667 176.306 174.600 0.065 0.000 0.996 100 S CA 1.259 59.500 58.200 0.068 0.000 0.942 100 S CB -0.442 62.795 63.200 0.062 0.000 0.768 100 S HN 0.606 nan 8.310 nan 0.000 0.520 101 D N 0.647 121.096 120.400 0.083 0.000 2.392 101 D HA 0.075 4.704 4.640 -0.017 0.000 0.228 101 D C 1.347 177.680 176.300 0.055 0.000 1.003 101 D CA 1.032 55.080 54.000 0.080 0.000 0.917 101 D CB -0.494 40.379 40.800 0.122 0.000 0.890 101 D HN 0.591 nan 8.370 nan 0.000 0.532 102 G N 0.718 109.552 108.800 0.057 0.000 2.175 102 G HA2 -0.322 3.628 3.960 -0.017 0.000 0.244 102 G HA3 -0.322 3.628 3.960 -0.017 0.000 0.244 102 G C 0.901 175.832 174.900 0.053 0.000 0.982 102 G CA 0.417 45.543 45.100 0.044 0.000 0.641 102 G HN 0.427 nan 8.290 nan 0.000 0.527 103 N N 0.410 119.153 118.700 0.072 0.000 2.171 103 N HA 0.436 5.166 4.740 -0.017 0.000 0.212 103 N C 1.473 177.059 175.510 0.127 0.000 1.184 103 N CA 1.648 54.745 53.050 0.079 0.000 0.888 103 N CB 0.254 38.770 38.487 0.048 0.000 1.038 103 N HN 1.638 nan 8.380 nan 0.000 0.517 104 G N 1.358 110.258 108.800 0.168 0.000 2.569 104 G HA2 -0.333 3.616 3.960 -0.017 0.000 0.259 104 G HA3 -0.333 3.616 3.960 -0.017 0.000 0.259 104 G C 0.766 175.753 174.900 0.145 0.000 1.263 104 G CA 0.267 45.505 45.100 0.231 0.000 0.928 104 G HN 0.268 nan 8.290 nan 0.000 0.572 105 M N 1.033 120.592 119.600 -0.069 0.000 2.700 105 M HA -0.030 4.440 4.480 -0.017 0.000 0.249 105 M C 2.147 178.579 176.300 0.219 0.000 1.082 105 M CA 1.065 56.280 55.300 -0.142 0.000 1.077 105 M CB -0.383 31.530 32.600 -1.144 0.000 1.477 105 M HN 0.556 nan 8.290 nan 0.000 0.529 106 N N 1.495 120.317 118.700 0.202 0.000 2.258 106 N HA -0.150 4.579 4.740 -0.017 0.000 0.187 106 N C 1.501 177.100 175.510 0.148 0.000 1.012 106 N CA 1.760 54.929 53.050 0.198 0.000 0.870 106 N CB 0.014 38.583 38.487 0.137 0.000 0.977 106 N HN 0.393 nan 8.380 nan 0.000 0.434 107 A N 0.331 123.211 122.820 0.101 0.000 1.877 107 A HA -0.108 4.202 4.320 -0.017 0.000 0.216 107 A C 0.940 178.469 177.584 -0.092 0.000 1.186 107 A CA 0.498 52.486 52.037 -0.082 0.000 0.620 107 A CB -0.739 18.078 19.000 -0.306 0.000 0.822 107 A HN 0.408 nan 8.150 nan 0.000 0.443 108 W N -0.174 121.143 121.300 0.028 0.000 2.216 108 W HA 0.306 4.955 4.660 -0.018 0.000 0.326 108 W C 0.860 177.444 176.519 0.109 0.000 1.319 108 W CA -0.302 57.075 57.345 0.054 0.000 1.213 108 W CB 0.969 30.437 29.460 0.013 0.000 1.171 108 W HN 0.078 nan 8.180 nan 0.000 0.557 109 V N 3.073 123.144 119.914 0.262 0.000 2.436 109 V HA -0.177 3.933 4.120 -0.017 0.000 0.240 109 V C 2.129 178.315 176.094 0.154 0.000 1.040 109 V CA 1.839 64.243 62.300 0.173 0.000 1.052 109 V CB -1.149 30.734 31.823 0.100 0.000 0.707 109 V HN 0.742 nan 8.190 nan 0.000 0.469 110 A N -0.221 122.694 122.820 0.158 0.000 1.883 110 A HA -0.303 4.007 4.320 -0.017 0.000 0.217 110 A C 1.969 179.559 177.584 0.009 0.000 1.186 110 A CA 2.225 54.295 52.037 0.055 0.000 0.624 110 A CB -1.095 17.953 19.000 0.079 0.000 0.822 110 A HN 0.737 nan 8.150 nan 0.000 0.444 111 W N 0.848 122.113 121.300 -0.059 0.000 2.321 111 W HA -0.263 4.387 4.660 -0.018 0.000 0.306 111 W C 2.307 178.758 176.519 -0.114 0.000 1.217 111 W CA 2.290 59.561 57.345 -0.123 0.000 1.257 111 W CB -0.280 29.094 29.460 -0.143 0.000 1.145 111 W HN 0.339 nan 8.180 nan 0.000 0.509 112 R N 0.150 120.599 120.500 -0.085 0.000 2.211 112 R HA -0.202 4.127 4.340 -0.017 0.000 0.240 112 R C 1.288 177.329 176.300 -0.432 0.000 1.144 112 R CA 2.013 57.879 56.100 -0.390 0.000 0.992 112 R CB -0.348 29.950 30.300 -0.002 0.000 0.869 112 R HN 0.247 nan 8.270 nan 0.000 0.462 113 N N -1.091 117.414 118.700 -0.326 0.000 2.529 113 N HA 0.056 4.786 4.740 -0.017 0.000 0.231 113 N C 1.294 176.598 175.510 -0.342 0.000 1.072 113 N CA 0.119 52.994 53.050 -0.292 0.000 0.854 113 N CB 0.038 38.417 38.487 -0.180 0.000 1.465 113 N HN 0.037 nan 8.380 nan 0.000 0.452 114 R N 0.548 120.807 120.500 -0.401 0.000 2.090 114 R HA 0.140 4.470 4.340 -0.017 0.000 0.228 114 R C 1.473 177.461 176.300 -0.519 0.000 1.110 114 R CA 0.789 56.536 56.100 -0.587 0.000 0.973 114 R CB -0.654 29.030 30.300 -1.027 0.000 0.869 114 R HN 0.238 nan 8.270 nan 0.000 0.440 115 c N 0.211 118.530 118.600 -0.469 0.000 2.912 115 c HA 0.219 4.778 4.570 -0.017 0.000 0.274 115 c C 1.163 174.950 174.090 -0.505 0.000 1.248 115 c CA -0.750 55.391 56.329 -0.315 0.000 1.694 115 c CB -0.131 42.355 42.510 -0.041 0.000 2.024 115 c HN 0.271 nan 8.230 nan 0.000 0.605 116 K N 0.898 120.821 120.400 -0.794 0.000 2.298 116 K HA 0.400 4.710 4.320 -0.017 0.000 0.280 116 K C 1.102 177.491 176.600 -0.351 0.000 1.032 116 K CA 0.940 56.779 56.287 -0.747 0.000 0.958 116 K CB 0.219 32.192 32.500 -0.878 0.000 0.978 116 K HN 0.374 nan 8.250 nan 0.000 0.472 117 G N 2.365 111.030 108.800 -0.224 0.000 2.168 117 G HA2 -0.297 3.652 3.960 -0.017 0.000 0.257 117 G HA3 -0.297 3.652 3.960 -0.017 0.000 0.257 117 G C 0.171 175.029 174.900 -0.069 0.000 0.997 117 G CA 0.909 45.937 45.100 -0.120 0.000 0.708 117 G HN 0.845 nan 8.290 nan 0.000 0.520 118 T N -3.373 111.151 114.554 -0.051 0.000 2.876 118 T HA 0.597 4.937 4.350 -0.017 0.000 0.277 118 T C -0.177 174.569 174.700 0.076 0.000 0.997 118 T CA 0.182 62.300 62.100 0.030 0.000 0.966 118 T CB 2.155 71.076 68.868 0.088 0.000 1.312 118 T HN 0.026 nan 8.240 nan 0.000 0.598 119 D N 1.036 121.512 120.400 0.126 0.000 2.638 119 D HA 0.220 4.850 4.640 -0.017 0.000 0.245 119 D C 1.511 177.952 176.300 0.236 0.000 1.176 119 D CA -0.685 53.389 54.000 0.123 0.000 0.996 119 D CB -0.171 40.670 40.800 0.069 0.000 1.012 119 D HN 0.469 nan 8.370 nan 0.000 0.515 120 V N 0.223 120.293 119.914 0.261 0.000 2.970 120 V HA -0.080 4.029 4.120 -0.017 0.000 0.260 120 V C 1.635 177.919 176.094 0.316 0.000 1.100 120 V CA 0.810 63.330 62.300 0.367 0.000 1.122 120 V CB -0.375 31.579 31.823 0.217 0.000 0.721 120 V HN 0.253 nan 8.190 nan 0.000 0.483 121 Q N 0.935 120.860 119.800 0.208 0.000 2.451 121 Q HA 0.285 4.614 4.340 -0.017 0.000 0.206 121 Q C 2.001 178.092 176.000 0.153 0.000 0.947 121 Q CA 1.172 57.069 55.803 0.158 0.000 0.937 121 Q CB 0.198 29.000 28.738 0.106 0.000 1.025 121 Q HN 0.773 nan 8.270 nan 0.000 0.511 122 A N -1.545 121.376 122.820 0.168 0.000 2.308 122 A HA 0.086 4.396 4.320 -0.017 0.000 0.217 122 A C 1.121 178.713 177.584 0.013 0.000 1.216 122 A CA -0.290 51.780 52.037 0.055 0.000 0.864 122 A CB -0.217 18.762 19.000 -0.036 0.000 0.902 122 A HN 0.287 nan 8.150 nan 0.000 0.499 123 W N -0.027 121.315 121.300 0.070 0.000 2.644 123 W HA 0.133 4.782 4.660 -0.019 0.000 0.279 123 W C 1.918 178.482 176.519 0.075 0.000 1.164 123 W CA 0.710 58.099 57.345 0.074 0.000 1.457 123 W CB -0.160 29.348 29.460 0.080 0.000 1.087 123 W HN 0.343 nan 8.180 nan 0.000 0.573 124 I N -0.481 120.276 120.570 0.311 0.000 3.176 124 I HA 0.054 4.214 4.170 -0.017 0.000 0.275 124 I C 1.326 177.526 176.117 0.138 0.000 1.298 124 I CA 0.528 61.951 61.300 0.204 0.000 1.445 124 I CB -0.580 37.528 38.000 0.180 0.000 1.075 124 I HN -0.199 nan 8.210 nan 0.000 0.482 125 R N 1.705 122.277 120.500 0.120 0.000 2.582 125 R HA 0.379 4.709 4.340 -0.017 0.000 0.271 125 R C 1.120 177.452 176.300 0.053 0.000 1.078 125 R CA 0.913 57.056 56.100 0.071 0.000 1.127 125 R CB 0.686 31.016 30.300 0.049 0.000 1.038 125 R HN 0.447 nan 8.270 nan 0.000 0.500 126 G N 1.388 110.210 108.800 0.036 0.000 2.175 126 G HA2 -0.250 3.699 3.960 -0.017 0.000 0.244 126 G HA3 -0.250 3.699 3.960 -0.017 0.000 0.244 126 G C -0.423 174.493 174.900 0.028 0.000 0.982 126 G CA 0.031 45.146 45.100 0.025 0.000 0.641 126 G HN 0.648 nan 8.290 nan 0.000 0.527 127 c N 0.123 118.747 118.600 0.039 0.000 2.563 127 c HA 0.753 5.312 4.570 -0.017 0.000 0.314 127 c C 0.678 174.789 174.090 0.035 0.000 1.199 127 c CA -1.109 55.242 56.329 0.037 0.000 1.564 127 c CB 1.608 44.147 42.510 0.048 0.000 2.173 127 c HN 0.612 nan 8.230 nan 0.000 0.485 128 R N 2.417 122.934 120.500 0.027 0.000 2.316 128 R HA 0.708 5.038 4.340 -0.017 0.000 0.314 128 R C -1.128 175.188 176.300 0.026 0.000 1.069 128 R CA 0.302 56.417 56.100 0.024 0.000 0.959 128 R CB 0.103 30.413 30.300 0.017 0.000 0.987 128 R HN 0.779 nan 8.270 nan 0.000 0.446 129 L N 0.000 121.240 121.223 0.028 0.000 2.949 129 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 129 L CA 0.000 54.856 54.840 0.027 0.000 0.813 129 L CB 0.000 42.081 42.059 0.037 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502