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 3lyo_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 0.000 176.561 176.600 -0.065 0.000 0.988 1 K CA 0.000 56.214 56.287 -0.122 0.000 0.838 1 K CB 0.000 32.313 32.500 -0.312 0.000 1.064 2 V N 5.341 125.219 119.914 -0.059 0.000 2.318 2 V HA 0.391 4.504 4.120 -0.011 0.000 0.271 2 V C -0.116 175.993 176.094 0.026 0.000 1.030 2 V CA -0.496 61.846 62.300 0.069 0.000 0.844 2 V CB 0.026 31.899 31.823 0.084 0.000 1.015 2 V HN 0.548 nan 8.190 nan 0.000 0.460 3 F N 2.426 122.403 119.950 0.046 0.000 2.399 3 F HA 0.589 5.118 4.527 0.004 0.000 0.313 3 F C 1.306 177.035 175.800 -0.118 0.000 1.202 3 F CA 0.594 58.555 58.000 -0.064 0.000 1.192 3 F CB 0.666 39.566 39.000 -0.167 0.000 1.256 3 F HN 0.522 nan 8.300 nan 0.000 0.558 4 G N 0.478 109.321 108.800 0.072 0.000 2.462 4 G HA2 0.323 4.276 3.960 -0.011 0.000 0.319 4 G HA3 0.323 4.276 3.960 -0.011 0.000 0.319 4 G C 0.497 175.213 174.900 -0.306 0.000 1.171 4 G CA -0.647 44.427 45.100 -0.043 0.000 0.920 4 G HN 0.699 nan 8.290 nan 0.000 0.499 5 R N -0.213 120.110 120.500 -0.295 0.000 2.113 5 R HA -0.158 4.175 4.340 -0.011 0.000 0.231 5 R C 2.472 178.653 176.300 -0.199 0.000 1.129 5 R CA 2.434 58.328 56.100 -0.343 0.000 0.915 5 R CB -0.810 29.528 30.300 0.063 0.000 0.837 5 R HN 0.551 nan 8.270 nan 0.000 0.430 6 c N 0.635 119.196 118.600 -0.065 0.000 2.411 6 c HA -0.071 4.492 4.570 -0.011 0.000 0.279 6 c C 2.569 176.636 174.090 -0.039 0.000 1.288 6 c CA 0.914 57.224 56.329 -0.031 0.000 1.764 6 c CB -0.987 41.523 42.510 -0.000 0.000 1.974 6 c HN 0.663 nan 8.230 nan 0.000 0.498 7 E N 0.489 120.674 120.200 -0.024 0.000 2.072 7 E HA -0.206 4.137 4.350 -0.011 0.000 0.191 7 E C 2.064 178.668 176.600 0.008 0.000 0.985 7 E CA 0.934 57.369 56.400 0.057 0.000 0.801 7 E CB -0.153 29.640 29.700 0.156 0.000 0.750 7 E HN 0.514 nan 8.360 nan 0.000 0.452 8 L N 0.891 122.004 121.223 -0.183 0.000 2.056 8 L HA -0.045 4.288 4.340 -0.011 0.000 0.207 8 L C 2.270 178.945 176.870 -0.325 0.000 1.078 8 L CA 2.069 56.590 54.840 -0.532 0.000 0.749 8 L CB -0.713 40.913 42.059 -0.722 0.000 0.901 8 L HN 0.158 nan 8.230 nan 0.000 0.433 9 A N -0.337 122.365 122.820 -0.198 0.000 1.883 9 A HA -0.177 4.136 4.320 -0.011 0.000 0.217 9 A C 2.467 180.006 177.584 -0.075 0.000 1.186 9 A CA 2.084 54.062 52.037 -0.099 0.000 0.624 9 A CB -1.259 17.723 19.000 -0.029 0.000 0.822 9 A HN 0.578 nan 8.150 nan 0.000 0.444 10 A N -0.245 122.540 122.820 -0.057 0.000 1.902 10 A HA 0.142 4.455 4.320 -0.011 0.000 0.217 10 A C 2.526 180.090 177.584 -0.034 0.000 1.181 10 A CA 2.232 54.251 52.037 -0.031 0.000 0.623 10 A CB -1.073 17.923 19.000 -0.008 0.000 0.818 10 A HN 1.127 nan 8.150 nan 0.000 0.443 11 A N -0.675 122.119 122.820 -0.045 0.000 1.933 11 A HA -0.119 4.194 4.320 -0.011 0.000 0.218 11 A C 2.259 179.858 177.584 0.025 0.000 1.175 11 A CA 1.856 53.895 52.037 0.003 0.000 0.628 11 A CB -0.517 18.442 19.000 -0.069 0.000 0.814 11 A HN 0.545 nan 8.150 nan 0.000 0.444 12 M N -1.093 118.439 119.600 -0.114 0.000 2.200 12 M HA -0.089 4.384 4.480 -0.011 0.000 0.265 12 M C 2.257 178.487 176.300 -0.118 0.000 1.066 12 M CA 1.772 56.976 55.300 -0.159 0.000 1.127 12 M CB -0.226 32.234 32.600 -0.233 0.000 1.379 12 M HN 0.454 nan 8.290 nan 0.000 0.420 13 K N 0.530 120.882 120.400 -0.079 0.000 2.057 13 K HA -0.164 4.149 4.320 -0.011 0.000 0.207 13 K C 2.235 178.792 176.600 -0.072 0.000 1.049 13 K CA 1.177 57.428 56.287 -0.061 0.000 0.931 13 K CB -0.114 32.367 32.500 -0.032 0.000 0.714 13 K HN 0.117 nan 8.250 nan 0.000 0.440 14 R N 0.116 120.569 120.500 -0.078 0.000 2.152 14 R HA -0.141 4.192 4.340 -0.011 0.000 0.232 14 R C 0.784 176.935 176.300 -0.249 0.000 1.117 14 R CA 1.607 57.621 56.100 -0.143 0.000 0.981 14 R CB -0.180 30.029 30.300 -0.151 0.000 0.870 14 R HN 0.409 nan 8.270 nan 0.000 0.451 15 H N -1.514 117.469 119.070 -0.145 0.000 2.526 15 H HA 0.189 4.737 4.556 -0.013 0.000 0.274 15 H C 0.777 175.972 175.328 -0.220 0.000 0.999 15 H CA 0.647 56.586 56.048 -0.181 0.000 1.157 15 H CB 0.610 30.240 29.762 -0.220 0.000 1.407 15 H HN 0.501 nan 8.280 nan 0.000 0.568 16 G N 0.747 109.478 108.800 -0.114 0.000 2.221 16 G HA2 -0.286 3.667 3.960 -0.011 0.000 0.265 16 G HA3 -0.286 3.667 3.960 -0.011 0.000 0.265 16 G C 0.823 175.615 174.900 -0.180 0.000 1.041 16 G CA 0.466 45.497 45.100 -0.115 0.000 0.807 16 G HN 0.465 nan 8.290 nan 0.000 0.502 17 L N -0.302 120.754 121.223 -0.278 0.000 2.477 17 L HA 0.145 4.478 4.340 -0.011 0.000 0.220 17 L C 1.353 178.125 176.870 -0.164 0.000 1.106 17 L CA 0.066 54.615 54.840 -0.485 0.000 0.851 17 L CB 0.033 41.504 42.059 -0.981 0.000 0.994 17 L HN 0.306 nan 8.230 nan 0.000 0.462 18 D N 2.048 122.420 120.400 -0.046 0.000 2.479 18 D HA -0.177 4.456 4.640 -0.011 0.000 0.257 18 D C 0.555 176.947 176.300 0.152 0.000 1.230 18 D CA 0.691 54.738 54.000 0.078 0.000 0.912 18 D CB 0.107 40.931 40.800 0.040 0.000 1.130 18 D HN 0.200 nan 8.370 nan 0.000 0.515 19 N N 2.924 121.767 118.700 0.238 0.000 2.714 19 N HA -0.319 4.414 4.740 -0.011 0.000 0.250 19 N C -0.740 174.905 175.510 0.225 0.000 1.117 19 N CA 0.248 53.425 53.050 0.213 0.000 0.719 19 N CB -1.098 37.457 38.487 0.113 0.000 1.081 19 N HN 0.533 nan 8.380 nan 0.000 0.557 20 Y N 1.982 122.404 120.300 0.204 0.000 2.569 20 Y HA 0.069 4.612 4.550 -0.010 0.000 0.332 20 Y C 1.179 177.252 175.900 0.289 0.000 1.120 20 Y CA 0.506 58.704 58.100 0.164 0.000 1.416 20 Y CB 0.365 38.852 38.460 0.046 0.000 1.210 20 Y HN 0.104 nan 8.280 nan 0.000 0.528 21 R N 3.893 124.144 120.500 -0.416 0.000 3.770 21 R HA -0.203 4.131 4.340 -0.011 0.000 0.305 21 R C 1.033 177.288 176.300 -0.075 0.000 1.184 21 R CA 0.989 56.944 56.100 -0.243 0.000 0.823 21 R CB -2.174 28.023 30.300 -0.171 0.000 1.285 21 R HN 1.492 nan 8.270 nan 0.000 0.499 22 G N -1.429 107.326 108.800 -0.075 0.000 2.217 22 G HA2 -0.370 3.583 3.960 -0.011 0.000 0.246 22 G HA3 -0.370 3.583 3.960 -0.011 0.000 0.246 22 G C -0.136 174.627 174.900 -0.229 0.000 0.990 22 G CA 0.301 45.294 45.100 -0.179 0.000 0.627 22 G HN 0.315 nan 8.290 nan 0.000 0.522 23 Y N 3.112 123.435 120.300 0.038 0.000 2.504 23 Y HA 0.504 5.047 4.550 -0.011 0.000 0.351 23 Y C 1.398 177.391 175.900 0.155 0.000 0.988 23 Y CA -0.176 57.930 58.100 0.009 0.000 1.239 23 Y CB 0.724 39.036 38.460 -0.247 0.000 1.128 23 Y HN 0.393 nan 8.280 nan 0.000 0.525 24 S N 2.246 118.067 115.700 0.203 0.000 2.572 24 S HA -0.067 4.396 4.470 -0.011 0.000 0.267 24 S C 1.208 175.990 174.600 0.303 0.000 1.361 24 S CA -0.736 57.592 58.200 0.212 0.000 1.009 24 S CB 0.665 63.953 63.200 0.146 0.000 0.888 24 S HN 0.750 nan 8.310 nan 0.000 0.553 25 L N 2.508 123.897 121.223 0.276 0.000 2.129 25 L HA 0.050 4.383 4.340 -0.011 0.000 0.212 25 L C 2.437 179.465 176.870 0.264 0.000 1.087 25 L CA 2.372 57.390 54.840 0.295 0.000 0.757 25 L CB -1.499 40.657 42.059 0.161 0.000 0.896 25 L HN 1.011 nan 8.230 nan 0.000 0.434 26 G N -1.041 107.893 108.800 0.222 0.000 2.462 26 G HA2 -0.296 3.657 3.960 -0.011 0.000 0.220 26 G HA3 -0.296 3.657 3.960 -0.011 0.000 0.220 26 G C 1.487 176.482 174.900 0.158 0.000 1.121 26 G CA 0.769 46.012 45.100 0.238 0.000 0.758 26 G HN 0.465 nan 8.290 nan 0.000 0.559 27 N N 0.287 119.059 118.700 0.119 0.000 2.084 27 N HA -0.110 4.623 4.740 -0.011 0.000 0.190 27 N C 1.980 177.353 175.510 -0.227 0.000 1.030 27 N CA 1.216 54.272 53.050 0.010 0.000 0.849 27 N CB -0.323 38.083 38.487 -0.135 0.000 1.012 27 N HN 0.593 nan 8.380 nan 0.000 0.423 28 W N 1.185 122.402 121.300 -0.138 0.000 2.388 28 W HA -0.032 4.621 4.660 -0.011 0.000 0.294 28 W C 2.327 178.689 176.519 -0.261 0.000 1.212 28 W CA 0.101 57.283 57.345 -0.273 0.000 1.271 28 W CB -0.685 28.628 29.460 -0.246 0.000 1.126 28 W HN -0.183 nan 8.180 nan 0.000 0.535 29 V N -0.517 119.403 119.914 0.010 0.000 2.379 29 V HA -0.303 3.810 4.120 -0.011 0.000 0.245 29 V C 2.178 178.023 176.094 -0.415 0.000 1.044 29 V CA 1.655 63.912 62.300 -0.072 0.000 1.036 29 V CB -1.174 30.677 31.823 0.046 0.000 0.664 29 V HN 0.421 nan 8.190 nan 0.000 0.453 30 c N 0.587 118.749 118.600 -0.730 0.000 2.413 30 c HA -0.133 4.430 4.570 -0.011 0.000 0.276 30 c C 3.093 176.775 174.090 -0.681 0.000 1.248 30 c CA 1.013 56.558 56.329 -1.307 0.000 1.742 30 c CB -1.178 40.850 42.510 -0.803 0.000 2.017 30 c HN 0.576 nan 8.230 nan 0.000 0.481 31 A N 0.493 123.118 122.820 -0.326 0.000 1.877 31 A HA 0.091 4.404 4.320 -0.011 0.000 0.216 31 A C 2.528 179.965 177.584 -0.244 0.000 1.186 31 A CA 2.382 54.293 52.037 -0.211 0.000 0.620 31 A CB -1.347 17.441 19.000 -0.354 0.000 0.822 31 A HN 0.898 nan 8.150 nan 0.000 0.443 32 A N -0.063 122.616 122.820 -0.234 0.000 1.908 32 A HA -0.224 4.089 4.320 -0.011 0.000 0.218 32 A C 2.069 179.489 177.584 -0.273 0.000 1.181 32 A CA 2.611 54.574 52.037 -0.124 0.000 0.627 32 A CB -0.476 18.546 19.000 0.036 0.000 0.818 32 A HN 0.507 nan 8.150 nan 0.000 0.445 33 K N -0.516 119.512 120.400 -0.620 0.000 1.991 33 K HA -0.125 4.188 4.320 -0.011 0.000 0.212 33 K C 1.277 177.404 176.600 -0.789 0.000 1.049 33 K CA 2.039 57.609 56.287 -1.195 0.000 0.932 33 K CB -0.680 30.836 32.500 -1.640 0.000 0.717 33 K HN 0.368 nan 8.250 nan 0.000 0.441 34 F N 1.155 120.920 119.950 -0.308 0.000 2.710 34 F HA 0.135 4.656 4.527 -0.009 0.000 0.298 34 F C 1.991 177.735 175.800 -0.092 0.000 1.137 34 F CA 0.478 58.380 58.000 -0.163 0.000 1.444 34 F CB -0.039 38.891 39.000 -0.116 0.000 1.111 34 F HN 0.119 nan 8.300 nan 0.000 0.580 35 E N -0.330 119.888 120.200 0.030 0.000 2.075 35 E HA -0.023 4.320 4.350 -0.011 0.000 0.190 35 E C 1.960 178.586 176.600 0.043 0.000 0.969 35 E CA 1.523 57.967 56.400 0.074 0.000 0.815 35 E CB -0.181 29.579 29.700 0.100 0.000 0.776 35 E HN 0.397 nan 8.360 nan 0.000 0.457 36 S N -0.724 114.971 115.700 -0.009 0.000 2.687 36 S HA 0.114 4.578 4.470 -0.011 0.000 0.247 36 S C 0.656 175.241 174.600 -0.025 0.000 1.050 36 S CA -0.182 58.026 58.200 0.013 0.000 1.063 36 S CB 0.408 63.642 63.200 0.057 0.000 1.039 36 S HN 0.105 nan 8.310 nan 0.000 0.580 37 N N 0.757 119.364 118.700 -0.155 0.000 2.776 37 N HA -0.191 4.542 4.740 -0.011 0.000 0.249 37 N C -0.699 174.737 175.510 -0.123 0.000 1.111 37 N CA 0.947 53.844 53.050 -0.255 0.000 0.711 37 N CB -1.479 36.950 38.487 -0.097 0.000 1.065 37 N HN 0.486 nan 8.380 nan 0.000 0.556 38 F N -2.658 117.292 119.950 0.000 0.000 2.840 38 F HA -0.235 4.285 4.527 -0.012 0.000 0.310 38 F C 0.770 176.656 175.800 0.143 0.000 0.688 38 F CA 0.790 58.826 58.000 0.060 0.000 1.286 38 F CB -2.164 36.891 39.000 0.092 0.000 1.612 38 F HN 0.290 nan 8.300 nan 0.000 0.335 39 N N 0.954 119.798 118.700 0.241 0.000 2.426 39 N HA 0.297 5.030 4.740 -0.011 0.000 0.257 39 N C 1.185 176.798 175.510 0.171 0.000 1.002 39 N CA 0.669 53.830 53.050 0.185 0.000 0.942 39 N CB 1.195 39.749 38.487 0.113 0.000 1.112 39 N HN 0.211 nan 8.380 nan 0.000 0.499 40 T N 0.837 115.507 114.554 0.193 0.000 2.962 40 T HA -0.126 4.217 4.350 -0.011 0.000 0.270 40 T C 0.947 175.723 174.700 0.127 0.000 1.088 40 T CA 1.216 63.419 62.100 0.171 0.000 1.127 40 T CB -0.088 68.891 68.868 0.185 0.000 0.883 40 T HN 0.598 nan 8.240 nan 0.000 0.493 41 Q N 0.699 120.562 119.800 0.105 0.000 2.360 41 Q HA 0.466 4.799 4.340 -0.011 0.000 0.202 41 Q C 0.879 176.932 176.000 0.089 0.000 0.915 41 Q CA -0.142 55.717 55.803 0.094 0.000 0.943 41 Q CB 0.203 28.983 28.738 0.070 0.000 1.064 41 Q HN 0.687 nan 8.270 nan 0.000 0.511 42 A N 2.013 124.883 122.820 0.084 0.000 2.546 42 A HA 0.213 4.526 4.320 -0.011 0.000 0.243 42 A C 0.402 178.002 177.584 0.028 0.000 1.063 42 A CA 0.408 52.478 52.037 0.055 0.000 0.757 42 A CB -0.002 19.031 19.000 0.055 0.000 0.991 42 A HN 0.231 nan 8.150 nan 0.000 0.503 43 T N 0.675 115.215 114.554 -0.023 0.000 2.893 43 T HA 0.693 5.037 4.350 -0.011 0.000 0.293 43 T C -0.927 173.702 174.700 -0.118 0.000 1.027 43 T CA -1.055 60.961 62.100 -0.139 0.000 0.988 43 T CB 1.493 70.269 68.868 -0.153 0.000 1.043 43 T HN 0.557 nan 8.240 nan 0.000 0.461 44 N N 1.529 120.129 118.700 -0.166 0.000 2.478 44 N HA 0.320 5.053 4.740 -0.011 0.000 0.291 44 N C -1.190 174.253 175.510 -0.111 0.000 1.090 44 N CA -0.659 52.334 53.050 -0.095 0.000 0.911 44 N CB 3.124 41.587 38.487 -0.041 0.000 1.546 44 N HN 0.626 nan 8.380 nan 0.000 0.500 45 R N 1.401 121.855 120.500 -0.077 0.000 2.357 45 R HA 0.316 4.649 4.340 -0.011 0.000 0.296 45 R C -0.411 175.873 176.300 -0.028 0.000 1.052 45 R CA -0.219 55.846 56.100 -0.059 0.000 0.988 45 R CB 0.668 30.943 30.300 -0.041 0.000 1.025 45 R HN 0.532 nan 8.270 nan 0.000 0.469 46 N N -0.128 118.562 118.700 -0.017 0.000 2.472 46 N HA 0.130 4.864 4.740 -0.011 0.000 0.289 46 N C 0.658 176.168 175.510 -0.000 0.000 1.156 46 N CA -0.499 52.550 53.050 -0.000 0.000 0.940 46 N CB 1.565 40.060 38.487 0.014 0.000 1.200 46 N HN 0.617 nan 8.380 nan 0.000 0.511 47 T N -2.428 112.128 114.554 0.004 0.000 2.803 47 T HA -0.223 4.120 4.350 -0.011 0.000 0.269 47 T C 1.124 175.824 174.700 -0.001 0.000 1.052 47 T CA 1.342 63.444 62.100 0.002 0.000 1.136 47 T CB -0.357 68.513 68.868 0.005 0.000 0.864 47 T HN 0.705 nan 8.240 nan 0.000 0.467 48 D N 1.435 121.835 120.400 0.001 0.000 2.378 48 D HA 0.141 4.775 4.640 -0.011 0.000 0.227 48 D C 1.706 177.996 176.300 -0.016 0.000 1.012 48 D CA 0.807 54.803 54.000 -0.007 0.000 0.905 48 D CB -0.754 40.043 40.800 -0.005 0.000 0.895 48 D HN 0.639 nan 8.370 nan 0.000 0.532 49 G N 0.109 108.902 108.800 -0.011 0.000 2.213 49 G HA2 -0.273 3.680 3.960 -0.011 0.000 0.236 49 G HA3 -0.273 3.680 3.960 -0.011 0.000 0.236 49 G C 0.434 175.329 174.900 -0.008 0.000 0.991 49 G CA 0.387 45.480 45.100 -0.012 0.000 0.629 49 G HN 0.794 nan 8.290 nan 0.000 0.517 50 S N -0.314 115.381 115.700 -0.008 0.000 2.645 50 S HA 0.776 5.239 4.470 -0.011 0.000 0.266 50 S C -0.021 174.585 174.600 0.009 0.000 1.258 50 S CA 0.635 58.841 58.200 0.010 0.000 0.990 50 S CB 2.072 65.275 63.200 0.005 0.000 0.967 50 S HN 0.700 nan 8.310 nan 0.000 0.556 51 T N 1.220 115.789 114.554 0.025 0.000 2.900 51 T HA 0.478 4.821 4.350 -0.011 0.000 0.295 51 T C -1.625 172.970 174.700 -0.174 0.000 1.044 51 T CA -0.739 61.281 62.100 -0.134 0.000 0.995 51 T CB 1.427 70.132 68.868 -0.273 0.000 1.072 51 T HN 0.625 nan 8.240 nan 0.000 0.473 52 D N 1.480 121.733 120.400 -0.245 0.000 2.168 52 D HA 0.403 5.036 4.640 -0.011 0.000 0.246 52 D C -0.946 175.185 176.300 -0.282 0.000 1.050 52 D CA -0.043 53.899 54.000 -0.097 0.000 0.857 52 D CB 1.168 41.973 40.800 0.009 0.000 1.169 52 D HN 0.423 nan 8.370 nan 0.000 0.453 53 Y N 0.292 120.656 120.300 0.106 0.000 2.376 53 Y HA 0.510 5.052 4.550 -0.013 0.000 0.340 53 Y C 1.128 177.086 175.900 0.097 0.000 0.965 53 Y CA -0.382 57.773 58.100 0.092 0.000 1.078 53 Y CB 2.132 40.642 38.460 0.083 0.000 1.193 53 Y HN 0.652 nan 8.280 nan 0.000 0.452 54 G N 1.738 110.676 108.800 0.230 0.000 2.725 54 G HA2 -0.289 3.665 3.960 -0.011 0.000 0.220 54 G HA3 -0.289 3.665 3.960 -0.011 0.000 0.220 54 G C 0.425 175.405 174.900 0.134 0.000 1.357 54 G CA -0.136 45.067 45.100 0.170 0.000 0.866 54 G HN 0.764 nan 8.290 nan 0.000 0.548 55 I N -1.014 119.623 120.570 0.113 0.000 2.248 55 I HA -0.057 4.106 4.170 -0.011 0.000 0.248 55 I C 2.084 178.241 176.117 0.067 0.000 1.107 55 I CA 1.926 63.278 61.300 0.087 0.000 1.373 55 I CB -0.111 37.913 38.000 0.040 0.000 1.055 55 I HN 0.395 nan 8.210 nan 0.000 0.418 56 L N 0.779 122.059 121.223 0.096 0.000 2.769 56 L HA 0.256 4.589 4.340 -0.011 0.000 0.240 56 L C 0.378 177.463 176.870 0.359 0.000 1.163 56 L CA 0.263 55.194 54.840 0.152 0.000 0.962 56 L CB -0.884 41.248 42.059 0.121 0.000 1.258 56 L HN 0.306 nan 8.230 nan 0.000 0.513 57 Q N 0.525 120.475 119.800 0.250 0.000 2.443 57 Q HA -0.221 4.112 4.340 -0.011 0.000 0.337 57 Q C 0.081 176.236 176.000 0.257 0.000 1.401 57 Q CA 0.771 56.715 55.803 0.235 0.000 0.943 57 Q CB -1.677 27.188 28.738 0.212 0.000 1.177 57 Q HN 0.402 nan 8.270 nan 0.000 0.394 58 I N 1.129 121.858 120.570 0.264 0.000 2.496 58 I HA 0.035 4.198 4.170 -0.011 0.000 0.285 58 I C 1.341 177.654 176.117 0.326 0.000 1.080 58 I CA 0.074 61.513 61.300 0.231 0.000 1.404 58 I CB 0.491 38.605 38.000 0.190 0.000 1.403 58 I HN 0.183 nan 8.210 nan 0.000 0.539 59 N N 3.867 122.790 118.700 0.372 0.000 2.520 59 N HA -0.003 4.730 4.740 -0.011 0.000 0.273 59 N C 1.012 176.754 175.510 0.387 0.000 1.155 59 N CA -0.053 53.224 53.050 0.380 0.000 0.967 59 N CB 1.210 39.922 38.487 0.375 0.000 1.092 59 N HN 0.716 nan 8.380 nan 0.000 0.457 60 S N 3.392 119.266 115.700 0.291 0.000 2.489 60 S HA -0.074 4.389 4.470 -0.011 0.000 0.228 60 S C 1.708 176.311 174.600 0.005 0.000 0.995 60 S CA 0.358 58.675 58.200 0.195 0.000 0.934 60 S CB 0.016 63.377 63.200 0.268 0.000 0.771 60 S HN 0.699 nan 8.310 nan 0.000 0.522 61 R N -0.671 119.771 120.500 -0.097 0.000 2.193 61 R HA 0.089 4.422 4.340 -0.011 0.000 0.213 61 R C 1.134 176.995 176.300 -0.732 0.000 1.055 61 R CA 1.204 57.056 56.100 -0.413 0.000 0.995 61 R CB -0.034 29.957 30.300 -0.514 0.000 0.893 61 R HN 0.615 nan 8.270 nan 0.000 0.459 62 W N -2.498 118.622 121.300 -0.300 0.000 3.178 62 W HA 0.199 4.851 4.660 -0.012 0.000 0.241 62 W C 1.085 177.122 176.519 -0.803 0.000 1.122 62 W CA -0.677 56.242 57.345 -0.710 0.000 1.595 62 W CB -0.070 28.633 29.460 -1.261 0.000 0.918 62 W HN -0.005 nan 8.180 nan 0.000 0.700 63 W N -0.089 121.352 121.300 0.235 0.000 2.735 63 W HA 0.241 4.894 4.660 -0.011 0.000 0.264 63 W C 0.853 177.416 176.519 0.073 0.000 1.233 63 W CA 0.116 57.544 57.345 0.139 0.000 1.408 63 W CB -0.402 29.127 29.460 0.115 0.000 1.038 63 W HN -0.308 nan 8.180 nan 0.000 0.603 64 c N -0.535 118.196 118.600 0.217 0.000 3.154 64 c HA 0.695 5.258 4.570 -0.011 0.000 0.312 64 c C -0.583 173.514 174.090 0.012 0.000 1.349 64 c CA -1.348 55.036 56.329 0.093 0.000 1.518 64 c CB 1.014 43.555 42.510 0.051 0.000 1.934 64 c HN 0.179 nan 8.230 nan 0.000 0.462 65 N N 0.778 119.458 118.700 -0.034 0.000 2.424 65 N HA 0.459 5.192 4.740 -0.011 0.000 0.271 65 N C 0.044 175.500 175.510 -0.090 0.000 0.985 65 N CA -0.112 52.907 53.050 -0.051 0.000 0.921 65 N CB 1.029 39.491 38.487 -0.041 0.000 1.149 65 N HN 0.847 nan 8.380 nan 0.000 0.492 66 D N 2.327 122.686 120.400 -0.068 0.000 2.431 66 D HA 0.190 4.823 4.640 -0.011 0.000 0.213 66 D C 1.051 177.340 176.300 -0.019 0.000 1.130 66 D CA 0.160 54.115 54.000 -0.075 0.000 0.834 66 D CB -0.352 40.439 40.800 -0.015 0.000 0.985 66 D HN 0.707 nan 8.370 nan 0.000 0.504 67 G N 2.078 110.865 108.800 -0.022 0.000 2.168 67 G HA2 -0.385 3.568 3.960 -0.011 0.000 0.263 67 G HA3 -0.385 3.568 3.960 -0.011 0.000 0.263 67 G C 0.914 175.812 174.900 -0.004 0.000 0.977 67 G CA 0.590 45.682 45.100 -0.014 0.000 0.659 67 G HN 0.656 nan 8.290 nan 0.000 0.533 68 R N -1.348 119.156 120.500 0.007 0.000 2.527 68 R HA 0.333 4.666 4.340 -0.011 0.000 0.402 68 R C -0.303 175.997 176.300 -0.000 0.000 0.933 68 R CA 0.340 56.445 56.100 0.009 0.000 1.171 68 R CB 0.061 30.377 30.300 0.027 0.000 1.612 68 R HN 0.176 nan 8.270 nan 0.000 0.546 69 T N 3.387 117.934 114.554 -0.013 0.000 2.947 69 T HA 0.362 4.705 4.350 -0.011 0.000 0.337 69 T C -2.634 172.022 174.700 -0.074 0.000 1.139 69 T CA -1.549 60.528 62.100 -0.038 0.000 0.992 69 T CB 1.689 70.538 68.868 -0.032 0.000 1.043 69 T HN -0.010 nan 8.240 nan 0.000 0.498 70 P HA 0.284 nan 4.420 nan 0.000 0.264 70 P C 1.050 178.273 177.300 -0.128 0.000 1.193 70 P CA 0.753 63.803 63.100 -0.084 0.000 0.763 70 P CB 0.357 32.017 31.700 -0.067 0.000 0.810 71 G N 1.966 110.685 108.800 -0.136 0.000 2.136 71 G HA2 -0.255 3.698 3.960 -0.011 0.000 0.242 71 G HA3 -0.255 3.698 3.960 -0.011 0.000 0.242 71 G C 0.417 175.155 174.900 -0.270 0.000 0.989 71 G CA 0.094 45.081 45.100 -0.188 0.000 0.682 71 G HN 0.748 nan 8.290 nan 0.000 0.522 72 S N -0.541 115.027 115.700 -0.220 0.000 2.515 72 S HA 0.411 4.874 4.470 -0.011 0.000 0.285 72 S C 1.797 176.260 174.600 -0.228 0.000 1.265 72 S CA 0.236 58.288 58.200 -0.247 0.000 1.079 72 S CB 0.592 63.706 63.200 -0.143 0.000 0.877 72 S HN 0.390 nan 8.310 nan 0.000 0.493 73 R N 3.618 123.940 120.500 -0.296 0.000 2.193 73 R HA 0.145 4.478 4.340 -0.011 0.000 0.213 73 R C 1.068 177.313 176.300 -0.091 0.000 1.055 73 R CA 0.770 56.767 56.100 -0.171 0.000 0.995 73 R CB -0.718 29.518 30.300 -0.106 0.000 0.893 73 R HN 0.947 nan 8.270 nan 0.000 0.459 74 N N 0.673 119.322 118.700 -0.085 0.000 2.714 74 N HA -0.204 4.529 4.740 -0.011 0.000 0.252 74 N C -0.045 175.487 175.510 0.037 0.000 1.014 74 N CA -0.338 52.707 53.050 -0.008 0.000 0.735 74 N CB -0.231 38.248 38.487 -0.013 0.000 0.924 74 N HN 0.027 nan 8.380 nan 0.000 0.540 75 L N -0.325 120.918 121.223 0.034 0.000 2.127 75 L HA -0.159 4.175 4.340 -0.011 0.000 0.211 75 L C 2.353 179.352 176.870 0.215 0.000 1.089 75 L CA 1.388 56.291 54.840 0.104 0.000 0.757 75 L CB -1.184 40.890 42.059 0.024 0.000 0.899 75 L HN 0.605 nan 8.230 nan 0.000 0.434 76 c N -0.871 117.900 118.600 0.285 0.000 2.576 76 c HA 0.098 4.661 4.570 -0.011 0.000 0.267 76 c C 1.338 175.500 174.090 0.121 0.000 1.364 76 c CA -0.561 55.899 56.329 0.219 0.000 1.723 76 c CB -1.878 40.772 42.510 0.233 0.000 1.778 76 c HN 0.695 nan 8.230 nan 0.000 0.572 77 N N 1.023 119.782 118.700 0.097 0.000 2.642 77 N HA -0.204 4.529 4.740 -0.011 0.000 0.269 77 N C -0.767 174.766 175.510 0.038 0.000 1.073 77 N CA 0.548 53.630 53.050 0.053 0.000 0.748 77 N CB -0.759 37.755 38.487 0.045 0.000 0.894 77 N HN 0.683 nan 8.380 nan 0.000 0.548 78 I N 0.857 121.447 120.570 0.033 0.000 2.828 78 I HA 0.369 4.532 4.170 -0.011 0.000 0.295 78 I C -2.539 173.569 176.117 -0.015 0.000 1.459 78 I CA -1.745 59.562 61.300 0.011 0.000 1.015 78 I CB 2.552 40.565 38.000 0.021 0.000 1.345 78 I HN -0.068 nan 8.210 nan 0.000 0.449 79 P HA 0.131 nan 4.420 nan 0.000 0.276 79 P C 0.648 177.864 177.300 -0.140 0.000 1.235 79 P CA -0.095 62.957 63.100 -0.081 0.000 0.772 79 P CB 0.999 32.660 31.700 -0.065 0.000 0.871 80 c N 2.223 120.664 118.600 -0.266 0.000 2.403 80 c HA -0.136 4.427 4.570 -0.011 0.000 0.282 80 c C 2.856 176.669 174.090 -0.462 0.000 1.297 80 c CA 1.847 57.863 56.329 -0.523 0.000 1.785 80 c CB -1.929 39.834 42.510 -1.244 0.000 1.963 80 c HN 0.683 nan 8.230 nan 0.000 0.507 81 S N 1.576 117.104 115.700 -0.287 0.000 2.447 81 S HA -0.010 4.453 4.470 -0.011 0.000 0.233 81 S C 1.908 176.478 174.600 -0.051 0.000 1.006 81 S CA 1.079 59.206 58.200 -0.121 0.000 0.957 81 S CB -0.449 62.713 63.200 -0.063 0.000 0.773 81 S HN 0.654 nan 8.310 nan 0.000 0.507 82 A N 1.853 124.638 122.820 -0.059 0.000 2.070 82 A HA 0.183 4.497 4.320 -0.011 0.000 0.220 82 A C 2.070 179.653 177.584 -0.002 0.000 1.159 82 A CA 0.987 53.011 52.037 -0.022 0.000 0.656 82 A CB -0.728 18.258 19.000 -0.023 0.000 0.800 82 A HN 0.585 nan 8.150 nan 0.000 0.453 83 L N -0.854 120.370 121.223 0.003 0.000 2.554 83 L HA 0.100 4.433 4.340 -0.011 0.000 0.226 83 L C 1.384 178.307 176.870 0.088 0.000 1.137 83 L CA 0.116 54.986 54.840 0.049 0.000 0.863 83 L CB -0.195 41.916 42.059 0.087 0.000 0.985 83 L HN 0.319 nan 8.230 nan 0.000 0.451 84 L N -1.113 120.161 121.223 0.086 0.000 2.611 84 L HA 0.123 4.456 4.340 -0.011 0.000 0.229 84 L C 1.261 178.178 176.870 0.079 0.000 1.137 84 L CA -0.107 54.797 54.840 0.106 0.000 0.901 84 L CB 0.054 42.186 42.059 0.122 0.000 1.098 84 L HN 0.105 nan 8.230 nan 0.000 0.456 85 S N -0.144 115.592 115.700 0.060 0.000 2.579 85 S HA 0.022 4.485 4.470 -0.011 0.000 0.275 85 S C 1.518 176.160 174.600 0.070 0.000 1.345 85 S CA -0.075 58.155 58.200 0.050 0.000 1.031 85 S CB 1.145 64.365 63.200 0.033 0.000 0.892 85 S HN 0.389 nan 8.310 nan 0.000 0.529 86 S N 1.808 117.539 115.700 0.051 0.000 2.474 86 S HA -0.049 4.414 4.470 -0.011 0.000 0.235 86 S C 0.349 175.018 174.600 0.115 0.000 0.997 86 S CA 0.412 58.642 58.200 0.049 0.000 0.949 86 S CB -0.331 62.857 63.200 -0.020 0.000 0.766 86 S HN 0.780 nan 8.310 nan 0.000 0.517 87 D N 1.717 122.168 120.400 0.085 0.000 2.359 87 D HA 0.247 4.880 4.640 -0.011 0.000 0.230 87 D C 0.964 177.278 176.300 0.024 0.000 1.118 87 D CA -0.812 53.236 54.000 0.080 0.000 0.844 87 D CB 0.653 41.485 40.800 0.054 0.000 1.059 87 D HN 0.365 nan 8.370 nan 0.000 0.493 88 I N 0.880 121.431 120.570 -0.030 0.000 3.444 88 I HA -0.034 4.129 4.170 -0.011 0.000 0.287 88 I C 1.092 176.998 176.117 -0.353 0.000 1.302 88 I CA 0.022 61.212 61.300 -0.183 0.000 1.368 88 I CB -0.303 37.529 38.000 -0.280 0.000 1.048 88 I HN 0.106 nan 8.210 nan 0.000 0.487 89 T N 2.010 116.367 114.554 -0.329 0.000 2.635 89 T HA -0.237 4.106 4.350 -0.011 0.000 0.267 89 T C 2.142 176.740 174.700 -0.170 0.000 1.040 89 T CA 2.169 64.096 62.100 -0.288 0.000 1.156 89 T CB -0.333 68.544 68.868 0.015 0.000 0.863 89 T HN 0.656 nan 8.240 nan 0.000 0.430 90 A N 0.961 123.724 122.820 -0.095 0.000 1.930 90 A HA -0.062 4.251 4.320 -0.011 0.000 0.217 90 A C 2.635 180.176 177.584 -0.070 0.000 1.175 90 A CA 1.866 53.867 52.037 -0.059 0.000 0.627 90 A CB -0.796 18.190 19.000 -0.024 0.000 0.815 90 A HN 0.427 nan 8.150 nan 0.000 0.443 91 S N -0.527 115.120 115.700 -0.088 0.000 2.355 91 S HA -0.122 4.341 4.470 -0.011 0.000 0.222 91 S C 1.943 176.461 174.600 -0.136 0.000 1.031 91 S CA 1.409 59.567 58.200 -0.070 0.000 0.993 91 S CB -0.441 62.722 63.200 -0.062 0.000 0.859 91 S HN 0.340 nan 8.310 nan 0.000 0.453 92 V N 2.967 122.733 119.914 -0.246 0.000 2.287 92 V HA -0.198 3.916 4.120 -0.011 0.000 0.248 92 V C 2.175 178.095 176.094 -0.289 0.000 1.053 92 V CA 1.696 63.791 62.300 -0.342 0.000 1.027 92 V CB -0.794 30.753 31.823 -0.458 0.000 0.646 92 V HN 0.414 nan 8.190 nan 0.000 0.447 93 N N -0.777 117.802 118.700 -0.202 0.000 2.166 93 N HA -0.168 4.565 4.740 -0.011 0.000 0.186 93 N C 1.828 177.268 175.510 -0.117 0.000 1.019 93 N CA 1.722 54.681 53.050 -0.152 0.000 0.856 93 N CB -0.778 37.658 38.487 -0.084 0.000 0.993 93 N HN 0.576 nan 8.380 nan 0.000 0.426 94 c N 0.753 119.302 118.600 -0.085 0.000 2.457 94 c HA 0.196 4.759 4.570 -0.011 0.000 0.278 94 c C 2.714 176.724 174.090 -0.134 0.000 1.309 94 c CA 0.883 57.176 56.329 -0.061 0.000 1.735 94 c CB -1.202 41.304 42.510 -0.006 0.000 1.992 94 c HN 0.454 nan 8.230 nan 0.000 0.493 95 A N 0.346 123.112 122.820 -0.090 0.000 1.933 95 A HA -0.183 4.130 4.320 -0.011 0.000 0.218 95 A C 2.202 179.800 177.584 0.023 0.000 1.175 95 A CA 1.740 53.807 52.037 0.050 0.000 0.628 95 A CB -0.576 18.446 19.000 0.036 0.000 0.814 95 A HN 0.763 nan 8.150 nan 0.000 0.444 96 K N -0.616 119.687 120.400 -0.162 0.000 2.211 96 K HA -0.108 4.205 4.320 -0.011 0.000 0.203 96 K C 2.068 178.702 176.600 0.057 0.000 1.050 96 K CA 1.402 57.593 56.287 -0.160 0.000 0.945 96 K CB -0.060 32.140 32.500 -0.499 0.000 0.732 96 K HN 0.497 nan 8.250 nan 0.000 0.451 97 K N 1.032 121.413 120.400 -0.031 0.000 2.137 97 K HA 0.011 4.324 4.320 -0.011 0.000 0.202 97 K C 1.932 178.463 176.600 -0.115 0.000 1.052 97 K CA 0.602 56.888 56.287 -0.002 0.000 0.961 97 K CB 0.158 32.676 32.500 0.031 0.000 0.741 97 K HN 0.008 nan 8.250 nan 0.000 0.452 98 I N 0.247 120.571 120.570 -0.411 0.000 2.163 98 I HA -0.230 3.934 4.170 -0.011 0.000 0.240 98 I C 2.222 178.227 176.117 -0.187 0.000 1.081 98 I CA 0.747 61.641 61.300 -0.677 0.000 1.353 98 I CB -0.220 37.132 38.000 -1.081 0.000 1.054 98 I HN -0.002 nan 8.210 nan 0.000 0.407 99 V N 0.235 120.193 119.914 0.075 0.000 2.720 99 V HA -0.221 3.892 4.120 -0.011 0.000 0.256 99 V C 2.142 178.319 176.094 0.139 0.000 1.082 99 V CA 2.143 64.553 62.300 0.183 0.000 1.101 99 V CB -0.148 31.920 31.823 0.409 0.000 0.693 99 V HN 0.389 nan 8.190 nan 0.000 0.479 100 S N 0.317 116.104 115.700 0.145 0.000 2.593 100 S HA -0.026 4.437 4.470 -0.011 0.000 0.217 100 S C 1.331 175.977 174.600 0.077 0.000 0.966 100 S CA 0.566 58.836 58.200 0.116 0.000 0.914 100 S CB -0.186 63.106 63.200 0.152 0.000 0.776 100 S HN 0.920 nan 8.310 nan 0.000 0.523 101 D N 1.051 121.489 120.400 0.064 0.000 2.332 101 D HA 0.143 4.776 4.640 -0.011 0.000 0.244 101 D C 1.278 177.596 176.300 0.030 0.000 1.136 101 D CA 0.737 54.775 54.000 0.064 0.000 0.884 101 D CB -0.458 40.413 40.800 0.119 0.000 0.906 101 D HN 0.381 nan 8.370 nan 0.000 0.520 102 G N 0.683 109.501 108.800 0.029 0.000 2.284 102 G HA2 -0.312 3.642 3.960 -0.011 0.000 0.216 102 G HA3 -0.312 3.642 3.960 -0.011 0.000 0.216 102 G C 1.091 176.005 174.900 0.022 0.000 1.009 102 G CA 0.076 45.189 45.100 0.021 0.000 0.625 102 G HN 0.403 nan 8.290 nan 0.000 0.501 103 N N 1.337 120.043 118.700 0.011 0.000 2.280 103 N HA 0.449 5.182 4.740 -0.011 0.000 0.192 103 N C 1.509 177.035 175.510 0.027 0.000 1.109 103 N CA 1.988 55.048 53.050 0.016 0.000 0.855 103 N CB 0.435 38.916 38.487 -0.011 0.000 0.974 103 N HN 1.484 nan 8.380 nan 0.000 0.482 104 G N 1.108 109.922 108.800 0.023 0.000 2.575 104 G HA2 -0.355 3.598 3.960 -0.011 0.000 0.267 104 G HA3 -0.355 3.598 3.960 -0.011 0.000 0.267 104 G C 0.638 175.415 174.900 -0.205 0.000 1.264 104 G CA 0.206 45.299 45.100 -0.011 0.000 0.935 104 G HN 0.199 nan 8.290 nan 0.000 0.568 105 M N 1.424 120.623 119.600 -0.668 0.000 2.659 105 M HA 0.045 4.518 4.480 -0.011 0.000 0.243 105 M C 1.950 178.191 176.300 -0.098 0.000 1.111 105 M CA 0.342 55.211 55.300 -0.719 0.000 1.070 105 M CB -0.325 30.990 32.600 -2.142 0.000 1.525 105 M HN 0.470 nan 8.290 nan 0.000 0.517 106 N N 1.011 119.749 118.700 0.063 0.000 2.453 106 N HA -0.067 4.666 4.740 -0.011 0.000 0.183 106 N C 1.633 177.239 175.510 0.159 0.000 1.041 106 N CA 0.994 54.222 53.050 0.296 0.000 0.900 106 N CB 0.000 38.629 38.487 0.237 0.000 0.961 106 N HN 0.363 nan 8.380 nan 0.000 0.443 107 A N 0.330 123.155 122.820 0.008 0.000 2.019 107 A HA -0.112 4.201 4.320 -0.011 0.000 0.219 107 A C 0.717 178.172 177.584 -0.215 0.000 1.164 107 A CA 0.566 52.479 52.037 -0.207 0.000 0.644 107 A CB -0.252 18.427 19.000 -0.535 0.000 0.805 107 A HN 0.295 nan 8.150 nan 0.000 0.449 108 W N 0.025 121.334 121.300 0.014 0.000 2.311 108 W HA 0.340 4.993 4.660 -0.011 0.000 0.317 108 W C 1.153 177.743 176.519 0.118 0.000 1.065 108 W CA -0.659 56.719 57.345 0.055 0.000 1.364 108 W CB 1.024 30.497 29.460 0.022 0.000 1.233 108 W HN 0.068 nan 8.180 nan 0.000 0.409 109 V N 4.900 124.956 119.914 0.238 0.000 2.380 109 V HA -0.339 3.775 4.120 -0.011 0.000 0.251 109 V C 1.995 178.181 176.094 0.153 0.000 1.063 109 V CA 3.056 65.454 62.300 0.163 0.000 1.055 109 V CB -0.327 31.557 31.823 0.101 0.000 0.657 109 V HN 0.604 nan 8.190 nan 0.000 0.455 110 A N -1.329 121.607 122.820 0.192 0.000 1.930 110 A HA -0.230 4.083 4.320 -0.011 0.000 0.217 110 A C 1.919 179.579 177.584 0.126 0.000 1.175 110 A CA 1.717 53.834 52.037 0.134 0.000 0.627 110 A CB -0.998 18.108 19.000 0.178 0.000 0.815 110 A HN 0.874 nan 8.150 nan 0.000 0.443 111 W N 0.661 121.996 121.300 0.059 0.000 2.355 111 W HA -0.151 4.501 4.660 -0.012 0.000 0.309 111 W C 2.376 178.901 176.519 0.010 0.000 1.206 111 W CA 1.951 59.289 57.345 -0.011 0.000 1.284 111 W CB -0.272 29.132 29.460 -0.093 0.000 1.145 111 W HN 0.269 nan 8.180 nan 0.000 0.502 112 R N 0.158 120.706 120.500 0.080 0.000 2.094 112 R HA -0.222 4.111 4.340 -0.011 0.000 0.239 112 R C 1.774 177.939 176.300 -0.225 0.000 1.137 112 R CA 2.116 58.159 56.100 -0.095 0.000 0.943 112 R CB -0.691 29.679 30.300 0.118 0.000 0.850 112 R HN 0.220 nan 8.270 nan 0.000 0.433 113 N N -0.190 118.432 118.700 -0.131 0.000 2.424 113 N HA -0.032 4.701 4.740 -0.011 0.000 0.178 113 N C 0.963 176.355 175.510 -0.196 0.000 1.060 113 N CA 0.826 53.790 53.050 -0.144 0.000 0.901 113 N CB 0.299 38.732 38.487 -0.090 0.000 0.979 113 N HN 0.331 nan 8.380 nan 0.000 0.451 114 R N -1.503 118.858 120.500 -0.232 0.000 2.517 114 R HA 0.329 4.662 4.340 -0.011 0.000 0.265 114 R C 1.005 177.204 176.300 -0.169 0.000 0.921 114 R CA 0.038 55.982 56.100 -0.259 0.000 1.054 114 R CB 0.411 30.428 30.300 -0.471 0.000 1.340 114 R HN 0.096 nan 8.270 nan 0.000 0.551 115 c N 0.718 119.150 118.600 -0.280 0.000 2.478 115 c HA 0.196 4.759 4.570 -0.011 0.000 0.397 115 c C 1.030 174.820 174.090 -0.500 0.000 1.360 115 c CA -0.474 55.694 56.329 -0.268 0.000 2.191 115 c CB 0.111 42.471 42.510 -0.251 0.000 2.654 115 c HN 0.269 nan 8.230 nan 0.000 0.548 116 K N 1.504 121.281 120.400 -1.038 0.000 2.491 116 K HA 0.263 4.576 4.320 -0.011 0.000 0.279 116 K C 1.007 177.381 176.600 -0.378 0.000 1.026 116 K CA 1.277 56.972 56.287 -0.986 0.000 1.070 116 K CB -0.181 31.602 32.500 -1.195 0.000 0.887 116 K HN 0.652 nan 8.250 nan 0.000 0.481 117 G N 2.855 111.546 108.800 -0.181 0.000 2.221 117 G HA2 -0.268 3.685 3.960 -0.011 0.000 0.265 117 G HA3 -0.268 3.685 3.960 -0.011 0.000 0.265 117 G C 0.010 174.884 174.900 -0.044 0.000 1.041 117 G CA 0.729 45.783 45.100 -0.077 0.000 0.807 117 G HN 0.850 nan 8.290 nan 0.000 0.502 118 T N -3.394 111.152 114.554 -0.012 0.000 2.926 118 T HA 0.568 4.911 4.350 -0.011 0.000 0.289 118 T C -0.262 174.486 174.700 0.079 0.000 1.054 118 T CA -0.034 62.086 62.100 0.034 0.000 1.015 118 T CB 2.185 71.093 68.868 0.067 0.000 1.167 118 T HN 0.111 nan 8.240 nan 0.000 0.526 119 D N 1.341 121.787 120.400 0.077 0.000 2.489 119 D HA 0.136 4.769 4.640 -0.011 0.000 0.237 119 D C 1.658 178.049 176.300 0.152 0.000 1.212 119 D CA -0.201 53.847 54.000 0.081 0.000 1.058 119 D CB -0.270 40.551 40.800 0.034 0.000 1.098 119 D HN 0.544 nan 8.370 nan 0.000 0.509 120 V N 1.258 121.304 119.914 0.219 0.000 2.720 120 V HA -0.216 3.897 4.120 -0.011 0.000 0.256 120 V C 1.973 178.269 176.094 0.336 0.000 1.082 120 V CA 0.982 63.508 62.300 0.376 0.000 1.101 120 V CB -0.546 31.466 31.823 0.315 0.000 0.693 120 V HN 0.394 nan 8.190 nan 0.000 0.479 121 Q N 1.221 121.134 119.800 0.189 0.000 2.152 121 Q HA -0.202 4.131 4.340 -0.011 0.000 0.206 121 Q C 2.517 178.580 176.000 0.105 0.000 0.985 121 Q CA 2.205 58.090 55.803 0.136 0.000 0.863 121 Q CB -0.634 28.153 28.738 0.082 0.000 0.904 121 Q HN 0.788 nan 8.270 nan 0.000 0.422 122 A N -0.178 122.662 122.820 0.034 0.000 2.032 122 A HA -0.186 4.128 4.320 -0.011 0.000 0.221 122 A C 1.629 179.130 177.584 -0.138 0.000 1.165 122 A CA 1.130 53.107 52.037 -0.099 0.000 0.645 122 A CB -1.013 17.856 19.000 -0.218 0.000 0.807 122 A HN 0.490 nan 8.150 nan 0.000 0.453 123 W N -0.025 121.314 121.300 0.064 0.000 2.519 123 W HA 0.066 4.718 4.660 -0.013 0.000 0.266 123 W C 1.692 178.242 176.519 0.052 0.000 1.253 123 W CA 0.953 58.340 57.345 0.069 0.000 1.274 123 W CB -0.099 29.412 29.460 0.085 0.000 1.114 123 W HN 0.498 nan 8.180 nan 0.000 0.596 124 I N -2.371 118.331 120.570 0.219 0.000 4.081 124 I HA 0.339 4.502 4.170 -0.011 0.000 0.333 124 I C 0.605 176.768 176.117 0.077 0.000 1.413 124 I CA -0.534 60.848 61.300 0.137 0.000 1.110 124 I CB -0.246 37.830 38.000 0.126 0.000 1.082 124 I HN -0.354 nan 8.210 nan 0.000 0.402 125 R N 2.625 123.158 120.500 0.054 0.000 2.489 125 R HA 0.243 4.576 4.340 -0.011 0.000 0.287 125 R C 1.112 177.423 176.300 0.018 0.000 1.053 125 R CA 0.948 57.062 56.100 0.024 0.000 1.036 125 R CB 0.494 30.792 30.300 -0.003 0.000 0.966 125 R HN 0.615 nan 8.270 nan 0.000 0.432 126 G N 1.597 110.407 108.800 0.016 0.000 2.176 126 G HA2 -0.281 3.672 3.960 -0.011 0.000 0.253 126 G HA3 -0.281 3.672 3.960 -0.011 0.000 0.253 126 G C 0.119 175.028 174.900 0.016 0.000 0.979 126 G CA 0.036 45.144 45.100 0.012 0.000 0.641 126 G HN 0.619 nan 8.290 nan 0.000 0.530 127 c N 0.382 118.995 118.600 0.022 0.000 2.388 127 c HA 0.702 5.265 4.570 -0.011 0.000 0.362 127 c C 0.976 175.076 174.090 0.016 0.000 1.266 127 c CA -0.757 55.584 56.329 0.020 0.000 2.028 127 c CB 1.007 43.532 42.510 0.025 0.000 2.440 127 c HN 0.565 nan 8.230 nan 0.000 0.547 128 R N 3.243 123.750 120.500 0.011 0.000 2.230 128 R HA 0.543 4.876 4.340 -0.011 0.000 0.337 128 R C -0.528 175.776 176.300 0.007 0.000 1.063 128 R CA -0.250 55.855 56.100 0.009 0.000 0.935 128 R CB -0.002 30.302 30.300 0.007 0.000 1.121 128 R HN 0.741 nan 8.270 nan 0.000 0.486 129 L N 0.000 121.227 121.223 0.007 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.841 54.840 0.002 0.000 0.813 129 L CB 0.000 42.062 42.059 0.006 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502