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 1v7s_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 0.000 176.606 176.600 0.011 0.000 0.988 1 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 1 K CB 0.000 32.397 32.500 -0.172 0.000 1.064 2 V N 4.711 124.620 119.914 -0.008 0.000 2.328 2 V HA 0.437 4.549 4.120 -0.014 0.000 0.278 2 V C -0.288 175.840 176.094 0.057 0.000 1.021 2 V CA -0.603 61.754 62.300 0.096 0.000 0.838 2 V CB 0.432 32.310 31.823 0.093 0.000 0.999 2 V HN 0.570 nan 8.190 nan 0.000 0.447 3 F N 2.455 122.422 119.950 0.027 0.000 2.410 3 F HA 0.548 5.076 4.527 0.001 0.000 0.334 3 F C 1.376 177.106 175.800 -0.116 0.000 1.134 3 F CA 0.579 58.526 58.000 -0.088 0.000 1.227 3 F CB 0.831 39.698 39.000 -0.223 0.000 1.194 3 F HN 0.571 nan 8.300 nan 0.000 0.571 4 G N 1.552 110.385 108.800 0.055 0.000 2.507 4 G HA2 0.195 4.147 3.960 -0.014 0.000 0.271 4 G HA3 0.195 4.147 3.960 -0.014 0.000 0.271 4 G C 0.749 175.514 174.900 -0.225 0.000 1.189 4 G CA -0.599 44.495 45.100 -0.010 0.000 0.859 4 G HN 0.803 nan 8.290 nan 0.000 0.542 5 R N -0.131 120.268 120.500 -0.168 0.000 2.070 5 R HA -0.116 4.216 4.340 -0.014 0.000 0.233 5 R C 2.207 178.440 176.300 -0.111 0.000 1.137 5 R CA 2.095 58.069 56.100 -0.211 0.000 0.945 5 R CB -0.719 29.716 30.300 0.225 0.000 0.845 5 R HN 0.517 nan 8.270 nan 0.000 0.430 6 c N 0.909 119.501 118.600 -0.014 0.000 2.440 6 c HA 0.028 4.590 4.570 -0.014 0.000 0.278 6 c C 2.334 176.422 174.090 -0.003 0.000 1.295 6 c CA 0.583 56.916 56.329 0.006 0.000 1.738 6 c CB -0.687 41.838 42.510 0.025 0.000 1.987 6 c HN 0.569 nan 8.230 nan 0.000 0.492 7 E N 0.989 121.196 120.200 0.011 0.000 2.077 7 E HA -0.176 4.166 4.350 -0.014 0.000 0.193 7 E C 1.924 178.571 176.600 0.079 0.000 0.989 7 E CA 0.770 57.217 56.400 0.079 0.000 0.800 7 E CB -0.420 29.358 29.700 0.130 0.000 0.746 7 E HN 0.482 nan 8.360 nan 0.000 0.452 8 L N 0.380 121.560 121.223 -0.071 0.000 2.056 8 L HA -0.014 4.318 4.340 -0.014 0.000 0.207 8 L C 2.040 178.765 176.870 -0.242 0.000 1.078 8 L CA 1.852 56.459 54.840 -0.387 0.000 0.749 8 L CB -0.816 40.825 42.059 -0.697 0.000 0.901 8 L HN 0.115 nan 8.230 nan 0.000 0.433 9 A N -0.347 122.391 122.820 -0.137 0.000 1.883 9 A HA -0.182 4.130 4.320 -0.014 0.000 0.217 9 A C 2.461 180.026 177.584 -0.031 0.000 1.186 9 A CA 2.058 54.065 52.037 -0.050 0.000 0.624 9 A CB -1.219 17.789 19.000 0.013 0.000 0.822 9 A HN 0.568 nan 8.150 nan 0.000 0.444 10 A N -0.290 122.521 122.820 -0.016 0.000 1.902 10 A HA 0.171 4.482 4.320 -0.014 0.000 0.217 10 A C 2.527 180.116 177.584 0.007 0.000 1.181 10 A CA 2.148 54.187 52.037 0.004 0.000 0.623 10 A CB -1.057 17.955 19.000 0.019 0.000 0.818 10 A HN 1.094 nan 8.150 nan 0.000 0.443 11 A N -0.540 122.284 122.820 0.007 0.000 1.902 11 A HA -0.138 4.174 4.320 -0.014 0.000 0.217 11 A C 2.271 179.894 177.584 0.064 0.000 1.181 11 A CA 1.867 53.935 52.037 0.051 0.000 0.623 11 A CB -0.554 18.455 19.000 0.014 0.000 0.818 11 A HN 0.531 nan 8.150 nan 0.000 0.443 12 M N -0.962 118.590 119.600 -0.080 0.000 2.159 12 M HA -0.147 4.325 4.480 -0.014 0.000 0.263 12 M C 2.268 178.525 176.300 -0.071 0.000 1.063 12 M CA 1.950 57.175 55.300 -0.125 0.000 1.110 12 M CB -0.276 32.211 32.600 -0.188 0.000 1.374 12 M HN 0.492 nan 8.290 nan 0.000 0.411 13 K N 0.576 120.955 120.400 -0.035 0.000 2.057 13 K HA -0.139 4.173 4.320 -0.014 0.000 0.207 13 K C 1.978 178.558 176.600 -0.034 0.000 1.049 13 K CA 1.321 57.594 56.287 -0.024 0.000 0.931 13 K CB 0.026 32.524 32.500 -0.002 0.000 0.714 13 K HN 0.237 nan 8.250 nan 0.000 0.440 14 R N -0.615 119.866 120.500 -0.032 0.000 2.152 14 R HA -0.118 4.214 4.340 -0.014 0.000 0.232 14 R C 1.312 177.481 176.300 -0.218 0.000 1.117 14 R CA 1.385 57.420 56.100 -0.109 0.000 0.981 14 R CB -0.230 29.993 30.300 -0.128 0.000 0.870 14 R HN 0.404 nan 8.270 nan 0.000 0.451 15 H N -1.380 117.617 119.070 -0.121 0.000 2.526 15 H HA 0.187 4.734 4.556 -0.016 0.000 0.274 15 H C 0.999 176.214 175.328 -0.189 0.000 0.999 15 H CA 0.608 56.563 56.048 -0.155 0.000 1.157 15 H CB 0.835 30.480 29.762 -0.195 0.000 1.407 15 H HN 0.420 nan 8.280 nan 0.000 0.568 16 G N 0.399 109.152 108.800 -0.079 0.000 2.141 16 G HA2 -0.274 3.678 3.960 -0.014 0.000 0.242 16 G HA3 -0.274 3.678 3.960 -0.014 0.000 0.242 16 G C 0.952 175.778 174.900 -0.123 0.000 0.982 16 G CA 0.375 45.427 45.100 -0.079 0.000 0.662 16 G HN 0.430 nan 8.290 nan 0.000 0.527 17 L N 0.066 121.150 121.223 -0.232 0.000 2.395 17 L HA 0.159 4.491 4.340 -0.014 0.000 0.218 17 L C 1.286 178.103 176.870 -0.088 0.000 1.130 17 L CA 0.434 55.024 54.840 -0.417 0.000 0.826 17 L CB -0.041 41.464 42.059 -0.924 0.000 0.941 17 L HN 0.248 nan 8.230 nan 0.000 0.451 18 D N 0.827 121.243 120.400 0.027 0.000 2.382 18 D HA -0.043 4.589 4.640 -0.014 0.000 0.259 18 D C 0.686 177.095 176.300 0.180 0.000 1.224 18 D CA 0.402 54.489 54.000 0.143 0.000 0.894 18 D CB 0.279 41.139 40.800 0.099 0.000 1.127 18 D HN 0.030 nan 8.370 nan 0.000 0.487 19 N N 2.605 121.460 118.700 0.259 0.000 2.850 19 N HA -0.289 4.443 4.740 -0.014 0.000 0.249 19 N C -1.143 174.502 175.510 0.225 0.000 1.060 19 N CA 0.320 53.493 53.050 0.205 0.000 0.825 19 N CB -2.042 36.512 38.487 0.112 0.000 1.132 19 N HN 0.494 nan 8.380 nan 0.000 0.564 20 Y N 2.270 122.701 120.300 0.218 0.000 2.605 20 Y HA 0.190 4.733 4.550 -0.013 0.000 0.336 20 Y C 0.955 177.036 175.900 0.302 0.000 1.111 20 Y CA 0.281 58.497 58.100 0.192 0.000 1.422 20 Y CB 0.349 38.861 38.460 0.086 0.000 1.193 20 Y HN 0.141 nan 8.280 nan 0.000 0.526 21 R N 4.025 124.308 120.500 -0.362 0.000 3.627 21 R HA -0.215 4.117 4.340 -0.014 0.000 0.281 21 R C 0.994 177.213 176.300 -0.136 0.000 1.140 21 R CA 1.001 56.964 56.100 -0.228 0.000 0.761 21 R CB -2.274 27.894 30.300 -0.221 0.000 1.181 21 R HN 1.473 nan 8.270 nan 0.000 0.472 22 G N -1.644 107.095 108.800 -0.101 0.000 2.143 22 G HA2 -0.362 3.590 3.960 -0.014 0.000 0.249 22 G HA3 -0.362 3.590 3.960 -0.014 0.000 0.249 22 G C -0.332 174.406 174.900 -0.269 0.000 0.981 22 G CA 0.393 45.376 45.100 -0.195 0.000 0.665 22 G HN 0.356 nan 8.290 nan 0.000 0.528 23 Y N 2.160 122.530 120.300 0.117 0.000 2.369 23 Y HA 0.550 5.092 4.550 -0.014 0.000 0.337 23 Y C 1.150 177.180 175.900 0.216 0.000 0.961 23 Y CA -0.440 57.705 58.100 0.075 0.000 1.186 23 Y CB 1.291 39.681 38.460 -0.118 0.000 1.139 23 Y HN 0.389 nan 8.280 nan 0.000 0.494 24 S N 2.423 118.283 115.700 0.266 0.000 2.576 24 S HA -0.021 4.441 4.470 -0.014 0.000 0.272 24 S C 1.210 176.020 174.600 0.351 0.000 1.352 24 S CA -0.699 57.656 58.200 0.259 0.000 1.021 24 S CB 0.725 64.035 63.200 0.183 0.000 0.887 24 S HN 0.765 nan 8.310 nan 0.000 0.542 25 L N 2.840 124.255 121.223 0.321 0.000 2.043 25 L HA 0.044 4.376 4.340 -0.014 0.000 0.212 25 L C 2.449 179.502 176.870 0.305 0.000 1.075 25 L CA 2.542 57.586 54.840 0.339 0.000 0.752 25 L CB -1.534 40.641 42.059 0.194 0.000 0.891 25 L HN 1.003 nan 8.230 nan 0.000 0.432 26 G N -0.986 107.965 108.800 0.251 0.000 2.462 26 G HA2 -0.300 3.652 3.960 -0.014 0.000 0.220 26 G HA3 -0.300 3.652 3.960 -0.014 0.000 0.220 26 G C 1.471 176.503 174.900 0.220 0.000 1.121 26 G CA 0.783 46.045 45.100 0.271 0.000 0.758 26 G HN 0.490 nan 8.290 nan 0.000 0.559 27 N N 0.330 119.127 118.700 0.162 0.000 2.104 27 N HA -0.128 4.603 4.740 -0.014 0.000 0.190 27 N C 1.969 177.386 175.510 -0.154 0.000 1.024 27 N CA 1.324 54.408 53.050 0.057 0.000 0.853 27 N CB -0.310 38.134 38.487 -0.072 0.000 1.008 27 N HN 0.603 nan 8.380 nan 0.000 0.424 28 W N 1.184 122.448 121.300 -0.060 0.000 2.381 28 W HA -0.032 4.620 4.660 -0.014 0.000 0.301 28 W C 2.385 178.788 176.519 -0.193 0.000 1.205 28 W CA 0.075 57.294 57.345 -0.210 0.000 1.285 28 W CB -0.800 28.536 29.460 -0.206 0.000 1.133 28 W HN -0.194 nan 8.180 nan 0.000 0.521 29 V N -0.281 119.692 119.914 0.098 0.000 2.295 29 V HA -0.345 3.767 4.120 -0.014 0.000 0.246 29 V C 2.221 178.197 176.094 -0.196 0.000 1.049 29 V CA 1.760 64.073 62.300 0.022 0.000 1.024 29 V CB -1.326 30.564 31.823 0.113 0.000 0.648 29 V HN 0.435 nan 8.190 nan 0.000 0.447 30 c N 0.453 118.822 118.600 -0.386 0.000 2.413 30 c HA -0.146 4.416 4.570 -0.014 0.000 0.276 30 c C 3.109 176.994 174.090 -0.342 0.000 1.236 30 c CA 0.967 56.851 56.329 -0.742 0.000 1.735 30 c CB -1.248 41.006 42.510 -0.426 0.000 2.031 30 c HN 0.591 nan 8.230 nan 0.000 0.474 31 A N 0.378 123.108 122.820 -0.149 0.000 1.883 31 A HA 0.042 4.353 4.320 -0.014 0.000 0.217 31 A C 2.491 179.967 177.584 -0.180 0.000 1.186 31 A CA 2.462 54.424 52.037 -0.125 0.000 0.624 31 A CB -1.252 17.539 19.000 -0.348 0.000 0.822 31 A HN 0.880 nan 8.150 nan 0.000 0.444 32 A N -0.178 122.533 122.820 -0.181 0.000 1.902 32 A HA -0.153 4.158 4.320 -0.014 0.000 0.217 32 A C 2.058 179.490 177.584 -0.252 0.000 1.181 32 A CA 2.414 54.388 52.037 -0.106 0.000 0.623 32 A CB -0.429 18.594 19.000 0.038 0.000 0.818 32 A HN 0.496 nan 8.150 nan 0.000 0.443 33 K N -0.380 119.674 120.400 -0.576 0.000 2.032 33 K HA -0.110 4.201 4.320 -0.014 0.000 0.209 33 K C 1.332 177.381 176.600 -0.918 0.000 1.048 33 K CA 2.059 57.577 56.287 -1.283 0.000 0.927 33 K CB -0.662 30.793 32.500 -1.742 0.000 0.712 33 K HN 0.452 nan 8.250 nan 0.000 0.441 34 F N 0.540 120.272 119.950 -0.364 0.000 2.569 34 F HA 0.109 4.629 4.527 -0.011 0.000 0.295 34 F C 2.145 177.870 175.800 -0.126 0.000 1.115 34 F CA 0.158 58.029 58.000 -0.214 0.000 1.450 34 F CB 0.192 39.089 39.000 -0.171 0.000 1.107 34 F HN 0.034 nan 8.300 nan 0.000 0.563 35 E N 0.047 120.258 120.200 0.018 0.000 2.046 35 E HA -0.108 4.234 4.350 -0.014 0.000 0.190 35 E C 2.011 178.616 176.600 0.009 0.000 0.982 35 E CA 1.746 58.176 56.400 0.049 0.000 0.800 35 E CB -0.302 29.445 29.700 0.079 0.000 0.756 35 E HN 0.368 nan 8.360 nan 0.000 0.449 36 S N -0.835 114.836 115.700 -0.048 0.000 2.733 36 S HA 0.103 4.565 4.470 -0.014 0.000 0.247 36 S C 0.480 175.036 174.600 -0.075 0.000 1.043 36 S CA 0.117 58.301 58.200 -0.027 0.000 1.066 36 S CB 0.280 63.495 63.200 0.025 0.000 1.045 36 S HN 0.061 nan 8.310 nan 0.000 0.586 37 N N 1.203 119.768 118.700 -0.226 0.000 2.735 37 N HA -0.220 4.512 4.740 -0.014 0.000 0.248 37 N C -0.507 174.907 175.510 -0.160 0.000 1.083 37 N CA 0.919 53.768 53.050 -0.334 0.000 0.703 37 N CB -2.277 36.104 38.487 -0.176 0.000 1.005 37 N HN 0.570 nan 8.380 nan 0.000 0.550 38 F N -3.877 116.040 119.950 -0.055 0.000 2.953 38 F HA -0.261 4.258 4.527 -0.013 0.000 0.292 38 F C 0.765 176.619 175.800 0.090 0.000 0.747 38 F CA 0.621 58.627 58.000 0.008 0.000 1.222 38 F CB -2.115 36.913 39.000 0.047 0.000 1.457 38 F HN 0.394 nan 8.300 nan 0.000 0.383 39 N N 0.988 119.809 118.700 0.201 0.000 2.439 39 N HA 0.288 5.020 4.740 -0.014 0.000 0.249 39 N C 1.172 176.769 175.510 0.144 0.000 1.003 39 N CA 0.597 53.740 53.050 0.155 0.000 0.942 39 N CB 1.210 39.751 38.487 0.090 0.000 1.115 39 N HN 0.214 nan 8.380 nan 0.000 0.505 40 T N 0.800 115.456 114.554 0.170 0.000 3.007 40 T HA -0.120 4.222 4.350 -0.014 0.000 0.270 40 T C 0.972 175.739 174.700 0.111 0.000 1.107 40 T CA 1.208 63.397 62.100 0.149 0.000 1.118 40 T CB -0.060 68.912 68.868 0.174 0.000 0.889 40 T HN 0.582 nan 8.240 nan 0.000 0.506 41 Q N 0.624 120.481 119.800 0.094 0.000 2.319 41 Q HA 0.488 4.819 4.340 -0.014 0.000 0.202 41 Q C 0.783 176.828 176.000 0.075 0.000 0.896 41 Q CA -0.281 55.572 55.803 0.083 0.000 0.942 41 Q CB 0.296 29.073 28.738 0.063 0.000 1.083 41 Q HN 0.686 nan 8.270 nan 0.000 0.510 42 A N 1.748 124.610 122.820 0.070 0.000 2.511 42 A HA 0.258 4.569 4.320 -0.014 0.000 0.242 42 A C 0.390 177.989 177.584 0.025 0.000 1.069 42 A CA 0.352 52.415 52.037 0.043 0.000 0.763 42 A CB 0.103 19.128 19.000 0.041 0.000 1.001 42 A HN 0.225 nan 8.150 nan 0.000 0.498 43 T N -0.144 114.396 114.554 -0.022 0.000 2.912 43 T HA 0.596 4.938 4.350 -0.014 0.000 0.299 43 T C -0.897 173.736 174.700 -0.112 0.000 1.052 43 T CA -0.866 61.163 62.100 -0.118 0.000 0.996 43 T CB 1.482 70.269 68.868 -0.134 0.000 1.070 43 T HN 0.623 nan 8.240 nan 0.000 0.465 44 N N 1.133 119.739 118.700 -0.157 0.000 2.504 44 N HA 0.361 5.092 4.740 -0.014 0.000 0.280 44 N C -1.030 174.400 175.510 -0.134 0.000 1.052 44 N CA -0.674 52.313 53.050 -0.104 0.000 0.887 44 N CB 1.294 39.744 38.487 -0.062 0.000 1.323 44 N HN 0.550 nan 8.380 nan 0.000 0.509 45 R N 2.508 122.948 120.500 -0.101 0.000 2.196 45 R HA 0.320 4.652 4.340 -0.014 0.000 0.340 45 R C -0.477 175.791 176.300 -0.052 0.000 1.043 45 R CA -0.473 55.576 56.100 -0.085 0.000 0.883 45 R CB 0.351 30.614 30.300 -0.062 0.000 1.078 45 R HN 0.608 nan 8.270 nan 0.000 0.462 46 N N -0.187 118.485 118.700 -0.046 0.000 2.476 46 N HA 0.059 4.791 4.740 -0.014 0.000 0.275 46 N C 1.099 176.597 175.510 -0.021 0.000 1.190 46 N CA -0.417 52.614 53.050 -0.032 0.000 0.977 46 N CB 1.143 39.611 38.487 -0.032 0.000 1.200 46 N HN 0.492 nan 8.380 nan 0.000 0.515 47 T N -3.134 111.410 114.554 -0.017 0.000 3.085 47 T HA -0.108 4.234 4.350 -0.014 0.000 0.263 47 T C 0.871 175.566 174.700 -0.009 0.000 1.127 47 T CA 0.645 62.738 62.100 -0.012 0.000 1.103 47 T CB -0.274 68.588 68.868 -0.011 0.000 0.921 47 T HN 0.635 nan 8.240 nan 0.000 0.510 48 D N 0.767 121.160 120.400 -0.011 0.000 2.349 48 D HA 0.217 4.848 4.640 -0.014 0.000 0.224 48 D C 1.674 177.974 176.300 -0.000 0.000 1.029 48 D CA 0.567 54.562 54.000 -0.008 0.000 0.879 48 D CB -0.691 40.099 40.800 -0.016 0.000 0.906 48 D HN 0.563 nan 8.370 nan 0.000 0.528 49 G N -0.108 108.694 108.800 0.002 0.000 2.194 49 G HA2 -0.263 3.689 3.960 -0.014 0.000 0.236 49 G HA3 -0.263 3.689 3.960 -0.014 0.000 0.236 49 G C 0.399 175.313 174.900 0.023 0.000 0.987 49 G CA 0.396 45.503 45.100 0.013 0.000 0.635 49 G HN 0.857 nan 8.290 nan 0.000 0.520 50 S N -0.518 115.192 115.700 0.015 0.000 2.713 50 S HA 0.842 5.304 4.470 -0.014 0.000 0.283 50 S C -0.196 174.406 174.600 0.003 0.000 1.161 50 S CA 0.508 58.727 58.200 0.032 0.000 0.999 50 S CB 2.462 65.675 63.200 0.022 0.000 1.039 50 S HN 0.693 nan 8.310 nan 0.000 0.548 51 T N 1.493 116.053 114.554 0.009 0.000 2.912 51 T HA 0.470 4.812 4.350 -0.014 0.000 0.299 51 T C -1.765 172.828 174.700 -0.178 0.000 1.052 51 T CA -0.752 61.248 62.100 -0.167 0.000 0.996 51 T CB 1.429 70.092 68.868 -0.341 0.000 1.070 51 T HN 0.653 nan 8.240 nan 0.000 0.465 52 D N 1.770 122.027 120.400 -0.238 0.000 2.193 52 D HA 0.378 5.010 4.640 -0.014 0.000 0.244 52 D C -0.952 175.217 176.300 -0.218 0.000 1.064 52 D CA -0.056 53.888 54.000 -0.094 0.000 0.845 52 D CB 1.247 42.033 40.800 -0.023 0.000 1.148 52 D HN 0.432 nan 8.370 nan 0.000 0.464 53 Y N 0.409 120.756 120.300 0.080 0.000 2.376 53 Y HA 0.495 5.036 4.550 -0.015 0.000 0.340 53 Y C 1.117 177.062 175.900 0.076 0.000 0.965 53 Y CA -0.277 57.866 58.100 0.072 0.000 1.078 53 Y CB 2.149 40.651 38.460 0.071 0.000 1.193 53 Y HN 0.669 nan 8.280 nan 0.000 0.452 54 G N 1.995 110.918 108.800 0.204 0.000 2.681 54 G HA2 -0.288 3.663 3.960 -0.014 0.000 0.220 54 G HA3 -0.288 3.663 3.960 -0.014 0.000 0.220 54 G C 0.571 175.538 174.900 0.112 0.000 1.353 54 G CA -0.123 45.068 45.100 0.151 0.000 0.872 54 G HN 0.824 nan 8.290 nan 0.000 0.557 55 I N -0.204 120.417 120.570 0.085 0.000 2.423 55 I HA 0.008 4.169 4.170 -0.014 0.000 0.254 55 I C 2.021 178.161 176.117 0.039 0.000 1.151 55 I CA 1.518 62.853 61.300 0.058 0.000 1.421 55 I CB -0.126 37.884 38.000 0.018 0.000 1.079 55 I HN 0.371 nan 8.210 nan 0.000 0.431 56 L N 0.282 121.546 121.223 0.068 0.000 2.857 56 L HA 0.185 4.517 4.340 -0.014 0.000 0.249 56 L C 0.098 177.148 176.870 0.299 0.000 1.172 56 L CA -0.123 54.784 54.840 0.111 0.000 0.980 56 L CB 0.232 42.334 42.059 0.072 0.000 1.299 56 L HN 0.192 nan 8.230 nan 0.000 0.535 57 Q N 0.951 120.876 119.800 0.209 0.000 2.452 57 Q HA -0.180 4.152 4.340 -0.014 0.000 0.318 57 Q C -0.220 175.909 176.000 0.215 0.000 1.386 57 Q CA 0.949 56.866 55.803 0.191 0.000 0.872 57 Q CB -1.731 27.101 28.738 0.157 0.000 1.151 57 Q HN 0.496 nan 8.270 nan 0.000 0.417 58 I N 1.059 121.771 120.570 0.236 0.000 2.441 58 I HA 0.101 4.262 4.170 -0.014 0.000 0.287 58 I C 1.220 177.503 176.117 0.276 0.000 1.049 58 I CA -0.035 61.389 61.300 0.207 0.000 1.381 58 I CB 0.671 38.782 38.000 0.185 0.000 1.409 58 I HN 0.146 nan 8.210 nan 0.000 0.523 59 N N 3.642 122.516 118.700 0.291 0.000 2.498 59 N HA 0.055 4.787 4.740 -0.014 0.000 0.287 59 N C 0.856 176.551 175.510 0.308 0.000 1.097 59 N CA -0.178 53.026 53.050 0.256 0.000 0.973 59 N CB 1.465 40.032 38.487 0.133 0.000 1.153 59 N HN 0.687 nan 8.380 nan 0.000 0.472 60 S N 2.959 118.818 115.700 0.265 0.000 2.561 60 S HA -0.016 4.446 4.470 -0.014 0.000 0.225 60 S C 1.656 176.338 174.600 0.137 0.000 0.977 60 S CA 0.131 58.472 58.200 0.235 0.000 0.926 60 S CB 0.079 63.465 63.200 0.309 0.000 0.769 60 S HN 0.657 nan 8.310 nan 0.000 0.533 61 R N -0.340 120.215 120.500 0.091 0.000 2.062 61 R HA 0.025 4.356 4.340 -0.014 0.000 0.226 61 R C 1.349 177.740 176.300 0.151 0.000 1.125 61 R CA 1.530 57.684 56.100 0.089 0.000 0.966 61 R CB -0.113 30.210 30.300 0.039 0.000 0.861 61 R HN 0.529 nan 8.270 nan 0.000 0.433 62 W N -1.374 119.705 121.300 -0.368 0.000 2.683 62 W HA 0.151 4.802 4.660 -0.014 0.000 0.267 62 W C 1.336 177.422 176.519 -0.722 0.000 1.243 62 W CA -0.271 56.623 57.345 -0.752 0.000 1.380 62 W CB -0.691 27.961 29.460 -1.347 0.000 1.063 62 W HN 0.153 nan 8.180 nan 0.000 0.599 63 W N -0.712 120.714 121.300 0.210 0.000 2.777 63 W HA 0.181 4.833 4.660 -0.014 0.000 0.260 63 W C 0.705 177.269 176.519 0.074 0.000 1.194 63 W CA 0.447 57.871 57.345 0.130 0.000 1.447 63 W CB -0.293 29.230 29.460 0.105 0.000 1.009 63 W HN -0.346 nan 8.180 nan 0.000 0.613 64 c N -0.275 118.469 118.600 0.240 0.000 2.889 64 c HA 0.654 5.216 4.570 -0.014 0.000 0.307 64 c C -0.536 173.585 174.090 0.052 0.000 1.251 64 c CA -1.255 55.142 56.329 0.112 0.000 1.593 64 c CB 1.019 43.562 42.510 0.056 0.000 2.104 64 c HN 0.155 nan 8.230 nan 0.000 0.476 65 N N 1.136 119.839 118.700 0.004 0.000 2.425 65 N HA 0.394 5.126 4.740 -0.014 0.000 0.268 65 N C 0.091 175.578 175.510 -0.038 0.000 0.991 65 N CA -0.108 52.939 53.050 -0.004 0.000 0.931 65 N CB 1.043 39.527 38.487 -0.005 0.000 1.130 65 N HN 0.881 nan 8.380 nan 0.000 0.493 66 D N 2.083 122.480 120.400 -0.005 0.000 2.433 66 D HA 0.190 4.822 4.640 -0.014 0.000 0.211 66 D C 1.108 177.426 176.300 0.030 0.000 1.114 66 D CA 0.272 54.271 54.000 -0.000 0.000 0.837 66 D CB -0.342 40.502 40.800 0.073 0.000 0.984 66 D HN 0.657 nan 8.370 nan 0.000 0.505 67 G N 1.137 109.952 108.800 0.025 0.000 2.189 67 G HA2 -0.393 3.559 3.960 -0.014 0.000 0.267 67 G HA3 -0.393 3.559 3.960 -0.014 0.000 0.267 67 G C 1.202 176.121 174.900 0.032 0.000 0.975 67 G CA 0.480 45.594 45.100 0.023 0.000 0.644 67 G HN 0.472 nan 8.290 nan 0.000 0.537 68 R N -0.507 120.022 120.500 0.048 0.000 2.509 68 R HA 0.194 4.525 4.340 -0.014 0.000 0.297 68 R C -0.052 176.277 176.300 0.048 0.000 0.951 68 R CA 0.435 56.563 56.100 0.047 0.000 1.103 68 R CB 0.781 31.116 30.300 0.059 0.000 1.283 68 R HN 0.293 nan 8.270 nan 0.000 0.534 69 T N 3.317 117.903 114.554 0.053 0.000 2.749 69 T HA 0.322 4.664 4.350 -0.014 0.000 0.287 69 T C -2.467 172.256 174.700 0.038 0.000 0.970 69 T CA -1.511 60.621 62.100 0.052 0.000 0.980 69 T CB 1.901 70.813 68.868 0.074 0.000 0.924 69 T HN -0.123 nan 8.240 nan 0.000 0.456 70 P HA 0.323 nan 4.420 nan 0.000 0.268 70 P C 0.973 178.291 177.300 0.031 0.000 1.205 70 P CA 0.368 63.483 63.100 0.025 0.000 0.771 70 P CB 0.340 32.052 31.700 0.020 0.000 0.858 71 G N 1.271 110.084 108.800 0.021 0.000 2.147 71 G HA2 -0.261 3.690 3.960 -0.014 0.000 0.244 71 G HA3 -0.261 3.690 3.960 -0.014 0.000 0.244 71 G C 0.422 175.333 174.900 0.018 0.000 1.005 71 G CA 0.193 45.306 45.100 0.022 0.000 0.713 71 G HN 0.782 nan 8.290 nan 0.000 0.515 72 S N -0.667 115.040 115.700 0.012 0.000 2.537 72 S HA 0.379 4.841 4.470 -0.014 0.000 0.286 72 S C 1.711 176.284 174.600 -0.046 0.000 1.299 72 S CA 0.590 58.793 58.200 0.005 0.000 1.067 72 S CB 0.455 63.661 63.200 0.010 0.000 0.864 72 S HN 0.505 nan 8.310 nan 0.000 0.494 73 R N 2.919 123.367 120.500 -0.087 0.000 2.225 73 R HA 0.161 4.493 4.340 -0.014 0.000 0.194 73 R C 0.323 176.552 176.300 -0.118 0.000 0.957 73 R CA 0.185 56.183 56.100 -0.171 0.000 1.042 73 R CB -0.209 29.868 30.300 -0.372 0.000 1.004 73 R HN 0.773 nan 8.270 nan 0.000 0.509 74 N N 1.475 120.139 118.700 -0.061 0.000 2.688 74 N HA -0.179 4.553 4.740 -0.014 0.000 0.258 74 N C 0.210 175.729 175.510 0.015 0.000 1.016 74 N CA 0.227 53.278 53.050 0.001 0.000 0.747 74 N CB -1.008 37.481 38.487 0.003 0.000 0.895 74 N HN 0.284 nan 8.380 nan 0.000 0.543 75 L N -1.392 119.841 121.223 0.017 0.000 2.291 75 L HA -0.083 4.248 4.340 -0.014 0.000 0.214 75 L C 1.992 178.987 176.870 0.207 0.000 1.120 75 L CA 0.918 55.803 54.840 0.076 0.000 0.799 75 L CB -0.172 41.895 42.059 0.012 0.000 0.925 75 L HN 0.462 nan 8.230 nan 0.000 0.446 76 c N -0.314 118.446 118.600 0.267 0.000 2.562 76 c HA 0.104 4.666 4.570 -0.014 0.000 0.266 76 c C 1.364 175.517 174.090 0.104 0.000 1.382 76 c CA -0.354 56.092 56.329 0.195 0.000 1.742 76 c CB -1.532 41.098 42.510 0.200 0.000 1.812 76 c HN 0.730 nan 8.230 nan 0.000 0.559 77 N N 0.904 119.652 118.700 0.080 0.000 2.738 77 N HA -0.193 4.539 4.740 -0.014 0.000 0.249 77 N C -0.597 174.931 175.510 0.031 0.000 1.047 77 N CA 1.105 54.180 53.050 0.042 0.000 0.707 77 N CB -1.391 37.116 38.487 0.033 0.000 0.937 77 N HN 0.766 nan 8.380 nan 0.000 0.545 78 I N -3.932 116.658 120.570 0.032 0.000 2.913 78 I HA 0.716 4.878 4.170 -0.014 0.000 0.302 78 I C -2.621 173.490 176.117 -0.010 0.000 1.246 78 I CA -2.312 58.994 61.300 0.011 0.000 1.010 78 I CB 2.567 40.575 38.000 0.013 0.000 1.259 78 I HN -0.230 nan 8.210 nan 0.000 0.434 79 P HA 0.146 nan 4.420 nan 0.000 0.271 79 P C 0.470 177.696 177.300 -0.123 0.000 1.216 79 P CA -0.194 62.867 63.100 -0.065 0.000 0.776 79 P CB 1.110 32.777 31.700 -0.054 0.000 0.881 80 c N 1.496 119.954 118.600 -0.238 0.000 2.419 80 c HA -0.125 4.436 4.570 -0.014 0.000 0.281 80 c C 2.903 176.733 174.090 -0.432 0.000 1.336 80 c CA 1.713 57.750 56.329 -0.487 0.000 1.770 80 c CB -1.865 39.983 42.510 -1.102 0.000 1.929 80 c HN 0.711 nan 8.230 nan 0.000 0.509 81 S N 1.875 117.416 115.700 -0.265 0.000 2.419 81 S HA -0.102 4.359 4.470 -0.014 0.000 0.233 81 S C 1.887 176.450 174.600 -0.061 0.000 1.016 81 S CA 1.290 59.417 58.200 -0.122 0.000 0.974 81 S CB -0.473 62.692 63.200 -0.059 0.000 0.786 81 S HN 0.646 nan 8.310 nan 0.000 0.492 82 A N 1.713 124.495 122.820 -0.064 0.000 2.070 82 A HA 0.210 4.522 4.320 -0.014 0.000 0.220 82 A C 2.099 179.675 177.584 -0.013 0.000 1.159 82 A CA 1.040 53.060 52.037 -0.028 0.000 0.656 82 A CB -0.716 18.269 19.000 -0.025 0.000 0.800 82 A HN 0.596 nan 8.150 nan 0.000 0.453 83 L N -0.875 120.337 121.223 -0.018 0.000 2.599 83 L HA 0.100 4.432 4.340 -0.014 0.000 0.230 83 L C 1.111 178.024 176.870 0.071 0.000 1.141 83 L CA 0.172 55.030 54.840 0.029 0.000 0.877 83 L CB -0.141 41.953 42.059 0.058 0.000 1.009 83 L HN 0.324 nan 8.230 nan 0.000 0.447 84 L N -1.507 119.755 121.223 0.065 0.000 2.769 84 L HA 0.181 4.513 4.340 -0.014 0.000 0.240 84 L C 1.087 177.997 176.870 0.065 0.000 1.163 84 L CA -0.159 54.735 54.840 0.090 0.000 0.962 84 L CB 0.323 42.450 42.059 0.113 0.000 1.258 84 L HN 0.041 nan 8.230 nan 0.000 0.513 85 S N -0.263 115.466 115.700 0.050 0.000 2.593 85 S HA 0.060 4.522 4.470 -0.014 0.000 0.269 85 S C 1.503 176.142 174.600 0.064 0.000 1.334 85 S CA 0.157 58.383 58.200 0.044 0.000 1.015 85 S CB 1.227 64.445 63.200 0.028 0.000 0.912 85 S HN 0.415 nan 8.310 nan 0.000 0.541 86 S N 1.543 117.275 115.700 0.054 0.000 2.428 86 S HA -0.014 4.448 4.470 -0.014 0.000 0.230 86 S C 0.519 175.188 174.600 0.115 0.000 1.014 86 S CA 0.349 58.587 58.200 0.064 0.000 0.957 86 S CB -0.255 62.946 63.200 0.002 0.000 0.784 86 S HN 0.787 nan 8.310 nan 0.000 0.499 87 D N 1.574 122.024 120.400 0.083 0.000 2.256 87 D HA 0.183 4.815 4.640 -0.014 0.000 0.250 87 D C 1.122 177.441 176.300 0.032 0.000 1.093 87 D CA -0.298 53.752 54.000 0.084 0.000 0.882 87 D CB 1.167 41.997 40.800 0.050 0.000 1.185 87 D HN 0.452 nan 8.370 nan 0.000 0.437 88 I N 0.695 121.240 120.570 -0.041 0.000 3.684 88 I HA -0.015 4.147 4.170 -0.014 0.000 0.304 88 I C 1.413 177.357 176.117 -0.290 0.000 1.278 88 I CA -0.204 60.988 61.300 -0.181 0.000 1.272 88 I CB -0.008 37.802 38.000 -0.317 0.000 1.029 88 I HN 0.135 nan 8.210 nan 0.000 0.458 89 T N 1.998 116.400 114.554 -0.254 0.000 2.635 89 T HA -0.228 4.114 4.350 -0.014 0.000 0.267 89 T C 2.161 176.776 174.700 -0.143 0.000 1.040 89 T CA 2.191 64.158 62.100 -0.222 0.000 1.156 89 T CB -0.337 68.530 68.868 -0.001 0.000 0.863 89 T HN 0.632 nan 8.240 nan 0.000 0.430 90 A N 1.163 123.934 122.820 -0.083 0.000 1.902 90 A HA -0.088 4.224 4.320 -0.014 0.000 0.217 90 A C 2.641 180.185 177.584 -0.067 0.000 1.181 90 A CA 1.972 53.976 52.037 -0.054 0.000 0.623 90 A CB -0.882 18.102 19.000 -0.026 0.000 0.818 90 A HN 0.439 nan 8.150 nan 0.000 0.443 91 S N -0.495 115.156 115.700 -0.082 0.000 2.368 91 S HA -0.127 4.335 4.470 -0.014 0.000 0.225 91 S C 1.897 176.416 174.600 -0.135 0.000 1.030 91 S CA 1.446 59.602 58.200 -0.073 0.000 0.999 91 S CB -0.420 62.741 63.200 -0.065 0.000 0.844 91 S HN 0.350 nan 8.310 nan 0.000 0.459 92 V N 2.863 122.635 119.914 -0.236 0.000 2.358 92 V HA -0.155 3.957 4.120 -0.014 0.000 0.246 92 V C 2.117 178.049 176.094 -0.271 0.000 1.047 92 V CA 1.516 63.621 62.300 -0.326 0.000 1.035 92 V CB -0.780 30.787 31.823 -0.427 0.000 0.658 92 V HN 0.412 nan 8.190 nan 0.000 0.452 93 N N -0.518 118.073 118.700 -0.181 0.000 2.120 93 N HA -0.182 4.549 4.740 -0.014 0.000 0.188 93 N C 1.852 177.303 175.510 -0.099 0.000 1.024 93 N CA 1.791 54.762 53.050 -0.131 0.000 0.852 93 N CB -0.848 37.599 38.487 -0.067 0.000 1.003 93 N HN 0.556 nan 8.380 nan 0.000 0.424 94 c N 0.833 119.392 118.600 -0.068 0.000 2.457 94 c HA 0.196 4.758 4.570 -0.014 0.000 0.278 94 c C 2.745 176.788 174.090 -0.078 0.000 1.309 94 c CA 0.836 57.143 56.329 -0.036 0.000 1.735 94 c CB -1.216 41.301 42.510 0.012 0.000 1.992 94 c HN 0.459 nan 8.230 nan 0.000 0.493 95 A N 0.531 123.324 122.820 -0.045 0.000 1.908 95 A HA -0.206 4.105 4.320 -0.014 0.000 0.218 95 A C 2.197 179.801 177.584 0.033 0.000 1.181 95 A CA 1.932 54.027 52.037 0.097 0.000 0.627 95 A CB -0.590 18.439 19.000 0.049 0.000 0.818 95 A HN 0.761 nan 8.150 nan 0.000 0.445 96 K N -0.565 119.721 120.400 -0.190 0.000 2.057 96 K HA -0.189 4.123 4.320 -0.014 0.000 0.207 96 K C 2.178 178.813 176.600 0.059 0.000 1.049 96 K CA 1.658 57.803 56.287 -0.237 0.000 0.931 96 K CB -0.117 32.071 32.500 -0.519 0.000 0.714 96 K HN 0.358 nan 8.250 nan 0.000 0.440 97 K N 1.722 122.125 120.400 0.006 0.000 2.097 97 K HA -0.068 4.243 4.320 -0.014 0.000 0.206 97 K C 1.714 178.319 176.600 0.008 0.000 1.049 97 K CA 1.180 57.502 56.287 0.059 0.000 0.933 97 K CB -0.246 32.302 32.500 0.081 0.000 0.717 97 K HN 0.077 nan 8.250 nan 0.000 0.442 98 I N -0.077 120.347 120.570 -0.244 0.000 2.163 98 I HA -0.281 3.881 4.170 -0.014 0.000 0.243 98 I C 2.000 178.063 176.117 -0.090 0.000 1.085 98 I CA 1.136 62.110 61.300 -0.543 0.000 1.347 98 I CB -0.232 37.204 38.000 -0.941 0.000 1.044 98 I HN -0.048 nan 8.210 nan 0.000 0.408 99 V N -0.142 119.838 119.914 0.110 0.000 2.427 99 V HA -0.220 3.892 4.120 -0.014 0.000 0.248 99 V C 2.424 178.640 176.094 0.203 0.000 1.051 99 V CA 1.913 64.342 62.300 0.216 0.000 1.048 99 V CB -0.444 31.633 31.823 0.422 0.000 0.666 99 V HN 0.360 nan 8.190 nan 0.000 0.456 100 S N -0.321 115.510 115.700 0.217 0.000 2.442 100 S HA -0.144 4.317 4.470 -0.014 0.000 0.236 100 S C 1.270 175.962 174.600 0.153 0.000 1.007 100 S CA 1.027 59.333 58.200 0.177 0.000 0.965 100 S CB -0.283 63.029 63.200 0.188 0.000 0.773 100 S HN 0.552 nan 8.310 nan 0.000 0.504 101 D N 0.537 121.049 120.400 0.187 0.000 2.519 101 D HA 0.326 4.958 4.640 -0.014 0.000 0.238 101 D C 1.160 177.583 176.300 0.205 0.000 1.192 101 D CA 0.263 54.393 54.000 0.216 0.000 0.835 101 D CB -0.240 40.770 40.800 0.350 0.000 0.975 101 D HN 0.405 nan 8.370 nan 0.000 0.490 102 G N 0.748 109.643 108.800 0.158 0.000 2.136 102 G HA2 -0.290 3.662 3.960 -0.014 0.000 0.242 102 G HA3 -0.290 3.662 3.960 -0.014 0.000 0.242 102 G C 0.163 175.147 174.900 0.140 0.000 0.989 102 G CA -0.364 44.815 45.100 0.133 0.000 0.682 102 G HN 0.399 nan 8.290 nan 0.000 0.522 103 N N -0.300 118.487 118.700 0.145 0.000 2.466 103 N HA 0.650 5.381 4.740 -0.014 0.000 0.294 103 N C 0.905 176.465 175.510 0.084 0.000 1.129 103 N CA 0.035 53.147 53.050 0.103 0.000 0.931 103 N CB 1.404 39.928 38.487 0.061 0.000 1.193 103 N HN 0.337 nan 8.380 nan 0.000 0.500 104 G N -0.296 108.540 108.800 0.060 0.000 2.641 104 G HA2 0.191 4.143 3.960 -0.014 0.000 0.239 104 G HA3 0.191 4.143 3.960 -0.014 0.000 0.239 104 G C 0.533 175.315 174.900 -0.198 0.000 1.402 104 G CA -0.469 44.652 45.100 0.036 0.000 1.046 104 G HN 0.484 nan 8.290 nan 0.000 0.565 105 M N 0.601 119.811 119.600 -0.649 0.000 2.630 105 M HA -0.017 4.455 4.480 -0.014 0.000 0.254 105 M C 1.768 177.843 176.300 -0.375 0.000 1.092 105 M CA 0.232 54.995 55.300 -0.895 0.000 1.087 105 M CB -0.186 31.046 32.600 -2.279 0.000 1.453 105 M HN 0.363 nan 8.290 nan 0.000 0.509 106 N N 1.085 119.715 118.700 -0.117 0.000 2.443 106 N HA -0.079 4.653 4.740 -0.014 0.000 0.184 106 N C 1.620 177.166 175.510 0.061 0.000 1.037 106 N CA 1.073 54.229 53.050 0.176 0.000 0.896 106 N CB -0.081 38.499 38.487 0.156 0.000 0.959 106 N HN 0.359 nan 8.380 nan 0.000 0.442 107 A N 0.202 122.963 122.820 -0.099 0.000 2.024 107 A HA -0.129 4.182 4.320 -0.014 0.000 0.220 107 A C 0.696 178.054 177.584 -0.376 0.000 1.164 107 A CA 0.651 52.496 52.037 -0.320 0.000 0.643 107 A CB -0.301 18.329 19.000 -0.617 0.000 0.806 107 A HN 0.297 nan 8.150 nan 0.000 0.451 108 W N -0.134 121.139 121.300 -0.044 0.000 2.357 108 W HA 0.350 5.003 4.660 -0.013 0.000 0.317 108 W C 1.125 177.692 176.519 0.080 0.000 1.101 108 W CA -0.671 56.678 57.345 0.007 0.000 1.380 108 W CB 1.049 30.500 29.460 -0.014 0.000 1.266 108 W HN 0.056 nan 8.180 nan 0.000 0.419 109 V N 4.885 124.910 119.914 0.184 0.000 2.392 109 V HA -0.306 3.806 4.120 -0.014 0.000 0.249 109 V C 2.005 178.177 176.094 0.130 0.000 1.059 109 V CA 2.959 65.332 62.300 0.123 0.000 1.051 109 V CB -0.308 31.544 31.823 0.049 0.000 0.658 109 V HN 0.609 nan 8.190 nan 0.000 0.455 110 A N -1.422 121.499 122.820 0.168 0.000 1.969 110 A HA -0.219 4.093 4.320 -0.014 0.000 0.218 110 A C 1.903 179.546 177.584 0.099 0.000 1.169 110 A CA 1.564 53.666 52.037 0.108 0.000 0.635 110 A CB -0.948 18.141 19.000 0.149 0.000 0.810 110 A HN 0.858 nan 8.150 nan 0.000 0.445 111 W N 0.687 122.004 121.300 0.028 0.000 2.355 111 W HA -0.180 4.471 4.660 -0.015 0.000 0.309 111 W C 2.380 178.879 176.519 -0.033 0.000 1.206 111 W CA 2.043 59.367 57.345 -0.033 0.000 1.284 111 W CB -0.180 29.238 29.460 -0.071 0.000 1.145 111 W HN 0.277 nan 8.180 nan 0.000 0.502 112 R N 0.210 120.803 120.500 0.156 0.000 2.096 112 R HA -0.176 4.156 4.340 -0.014 0.000 0.235 112 R C 1.698 177.861 176.300 -0.228 0.000 1.127 112 R CA 2.161 58.217 56.100 -0.074 0.000 0.968 112 R CB -0.638 29.744 30.300 0.137 0.000 0.861 112 R HN 0.381 nan 8.270 nan 0.000 0.440 113 N N -1.028 117.575 118.700 -0.162 0.000 2.409 113 N HA 0.024 4.756 4.740 -0.014 0.000 0.174 113 N C 1.008 176.354 175.510 -0.274 0.000 1.037 113 N CA 0.328 53.269 53.050 -0.183 0.000 0.898 113 N CB 0.400 38.813 38.487 -0.124 0.000 1.010 113 N HN 0.125 nan 8.380 nan 0.000 0.445 114 R N -1.083 119.203 120.500 -0.356 0.000 2.487 114 R HA 0.308 4.640 4.340 -0.014 0.000 0.272 114 R C 0.602 176.662 176.300 -0.399 0.000 0.928 114 R CA 0.118 55.923 56.100 -0.490 0.000 1.077 114 R CB 0.517 30.261 30.300 -0.928 0.000 1.265 114 R HN 0.219 nan 8.270 nan 0.000 0.537 115 c N 0.480 118.816 118.600 -0.440 0.000 2.553 115 c HA 0.185 4.746 4.570 -0.014 0.000 0.447 115 c C 1.075 174.815 174.090 -0.583 0.000 1.351 115 c CA -0.411 55.667 56.329 -0.419 0.000 2.354 115 c CB 0.207 42.429 42.510 -0.480 0.000 2.905 115 c HN 0.249 nan 8.230 nan 0.000 0.554 116 K N 1.280 121.062 120.400 -1.030 0.000 2.484 116 K HA 0.313 4.625 4.320 -0.014 0.000 0.280 116 K C 1.145 177.525 176.600 -0.366 0.000 1.013 116 K CA 1.299 57.072 56.287 -0.856 0.000 1.029 116 K CB -0.108 31.797 32.500 -0.992 0.000 0.902 116 K HN 0.649 nan 8.250 nan 0.000 0.481 117 G N 2.390 111.070 108.800 -0.200 0.000 2.179 117 G HA2 -0.297 3.655 3.960 -0.014 0.000 0.260 117 G HA3 -0.297 3.655 3.960 -0.014 0.000 0.260 117 G C 0.165 175.024 174.900 -0.068 0.000 0.977 117 G CA 0.729 45.767 45.100 -0.103 0.000 0.641 117 G HN 0.872 nan 8.290 nan 0.000 0.533 118 T N -2.334 112.183 114.554 -0.062 0.000 2.936 118 T HA 0.552 4.894 4.350 -0.014 0.000 0.282 118 T C -0.130 174.597 174.700 0.045 0.000 1.003 118 T CA 0.193 62.290 62.100 -0.004 0.000 1.005 118 T CB 2.052 70.936 68.868 0.025 0.000 1.097 118 T HN 0.064 nan 8.240 nan 0.000 0.532 119 D N 1.440 121.871 120.400 0.051 0.000 2.489 119 D HA 0.082 4.714 4.640 -0.014 0.000 0.237 119 D C 1.608 177.980 176.300 0.119 0.000 1.212 119 D CA -0.397 53.637 54.000 0.057 0.000 1.058 119 D CB -0.323 40.483 40.800 0.010 0.000 1.098 119 D HN 0.518 nan 8.370 nan 0.000 0.509 120 V N 1.325 121.354 119.914 0.191 0.000 2.913 120 V HA -0.146 3.966 4.120 -0.014 0.000 0.260 120 V C 2.004 178.284 176.094 0.311 0.000 1.098 120 V CA 0.938 63.450 62.300 0.353 0.000 1.121 120 V CB -0.454 31.559 31.823 0.316 0.000 0.714 120 V HN 0.426 nan 8.190 nan 0.000 0.487 121 Q N 1.066 120.968 119.800 0.171 0.000 2.226 121 Q HA -0.164 4.168 4.340 -0.014 0.000 0.204 121 Q C 2.221 178.265 176.000 0.074 0.000 0.975 121 Q CA 1.843 57.722 55.803 0.127 0.000 0.866 121 Q CB -0.280 28.506 28.738 0.080 0.000 0.915 121 Q HN 0.759 nan 8.270 nan 0.000 0.440 122 A N -0.288 122.522 122.820 -0.017 0.000 2.032 122 A HA -0.191 4.121 4.320 -0.014 0.000 0.221 122 A C 1.514 178.958 177.584 -0.232 0.000 1.165 122 A CA 1.231 53.157 52.037 -0.185 0.000 0.645 122 A CB -1.110 17.691 19.000 -0.333 0.000 0.807 122 A HN 0.584 nan 8.150 nan 0.000 0.453 123 W N -0.122 121.225 121.300 0.079 0.000 2.595 123 W HA 0.095 4.745 4.660 -0.016 0.000 0.257 123 W C 1.778 178.341 176.519 0.073 0.000 1.267 123 W CA 0.823 58.222 57.345 0.092 0.000 1.300 123 W CB -0.095 29.436 29.460 0.118 0.000 1.120 123 W HN 0.519 nan 8.180 nan 0.000 0.618 124 I N -2.440 118.260 120.570 0.217 0.000 4.082 124 I HA 0.321 4.483 4.170 -0.014 0.000 0.337 124 I C 1.100 177.264 176.117 0.078 0.000 1.352 124 I CA -0.509 60.878 61.300 0.145 0.000 1.097 124 I CB -0.279 37.805 38.000 0.139 0.000 1.048 124 I HN -0.329 nan 8.210 nan 0.000 0.393 125 R N 2.194 122.721 120.500 0.045 0.000 2.522 125 R HA 0.291 4.622 4.340 -0.014 0.000 0.284 125 R C 1.241 177.547 176.300 0.011 0.000 1.032 125 R CA 1.470 57.579 56.100 0.015 0.000 1.049 125 R CB 0.352 30.641 30.300 -0.018 0.000 0.956 125 R HN 0.573 nan 8.270 nan 0.000 0.422 126 G N 2.523 111.331 108.800 0.013 0.000 2.199 126 G HA2 -0.298 3.653 3.960 -0.014 0.000 0.254 126 G HA3 -0.298 3.653 3.960 -0.014 0.000 0.254 126 G C 0.052 174.964 174.900 0.019 0.000 0.982 126 G CA 0.125 45.231 45.100 0.011 0.000 0.632 126 G HN 0.669 nan 8.290 nan 0.000 0.529 127 c N 0.637 119.253 118.600 0.027 0.000 2.459 127 c HA 0.684 5.246 4.570 -0.014 0.000 0.374 127 c C 1.189 175.293 174.090 0.024 0.000 1.241 127 c CA -0.702 55.644 56.329 0.029 0.000 2.352 127 c CB 0.845 43.378 42.510 0.039 0.000 2.490 127 c HN 0.523 nan 8.230 nan 0.000 0.583 128 R N 1.709 122.221 120.500 0.020 0.000 2.248 128 R HA 0.417 4.749 4.340 -0.014 0.000 0.328 128 R C -0.140 176.171 176.300 0.018 0.000 1.067 128 R CA -0.016 56.094 56.100 0.017 0.000 0.924 128 R CB 0.179 30.487 30.300 0.013 0.000 1.013 128 R HN 0.598 nan 8.270 nan 0.000 0.454 129 L N 0.000 121.234 121.223 0.018 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 129 L CA 0.000 54.851 54.840 0.019 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502