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 1kip_1_C 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 0.000 176.571 176.600 -0.049 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 1 K CB 0.000 32.377 32.500 -0.205 0.000 1.064 2 V N 5.234 125.113 119.914 -0.058 0.000 2.370 2 V HA 0.458 4.577 4.120 -0.000 0.000 0.279 2 V C -0.173 175.911 176.094 -0.016 0.000 1.029 2 V CA -0.546 61.787 62.300 0.054 0.000 0.870 2 V CB 0.594 32.463 31.823 0.077 0.000 0.984 2 V HN 0.578 nan 8.190 nan 0.000 0.451 3 F N 2.306 122.269 119.950 0.021 0.000 2.378 3 F HA 0.625 5.151 4.527 -0.001 0.000 0.319 3 F C 1.230 176.917 175.800 -0.188 0.000 1.155 3 F CA 0.483 58.425 58.000 -0.096 0.000 1.157 3 F CB 0.900 39.794 39.000 -0.177 0.000 1.252 3 F HN 0.559 nan 8.300 nan 0.000 0.550 4 G N 0.519 109.339 108.800 0.034 0.000 2.477 4 G HA2 0.356 4.316 3.960 -0.000 0.000 0.304 4 G HA3 0.356 4.316 3.960 -0.000 0.000 0.304 4 G C 0.577 175.290 174.900 -0.313 0.000 1.175 4 G CA -0.756 44.294 45.100 -0.084 0.000 0.907 4 G HN 0.773 nan 8.290 nan 0.000 0.509 5 R N -0.786 119.528 120.500 -0.310 0.000 2.075 5 R HA -0.071 4.268 4.340 -0.000 0.000 0.232 5 R C 1.982 178.190 176.300 -0.152 0.000 1.126 5 R CA 1.728 57.617 56.100 -0.351 0.000 0.963 5 R CB -1.043 29.321 30.300 0.106 0.000 0.858 5 R HN 0.397 nan 8.270 nan 0.000 0.435 6 c N 1.304 119.876 118.600 -0.046 0.000 2.435 6 c HA -0.022 4.548 4.570 -0.000 0.000 0.279 6 c C 2.644 176.723 174.090 -0.020 0.000 1.321 6 c CA 0.949 57.271 56.329 -0.012 0.000 1.752 6 c CB -0.690 41.827 42.510 0.011 0.000 1.959 6 c HN 0.689 nan 8.230 nan 0.000 0.500 7 E N 0.685 120.884 120.200 -0.001 0.000 2.107 7 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 7 E C 2.073 178.694 176.600 0.036 0.000 0.982 7 E CA 0.789 57.233 56.400 0.073 0.000 0.809 7 E CB -0.188 29.608 29.700 0.159 0.000 0.756 7 E HN 0.484 nan 8.360 nan 0.000 0.459 8 L N 1.185 122.338 121.223 -0.117 0.000 2.017 8 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 8 L C 2.357 179.061 176.870 -0.276 0.000 1.073 8 L CA 2.201 56.754 54.840 -0.478 0.000 0.745 8 L CB -0.807 40.870 42.059 -0.637 0.000 0.894 8 L HN 0.200 nan 8.230 nan 0.000 0.432 9 A N -0.205 122.520 122.820 -0.159 0.000 1.873 9 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 9 A C 2.483 180.026 177.584 -0.069 0.000 1.193 9 A CA 2.318 54.310 52.037 -0.075 0.000 0.629 9 A CB -1.401 17.595 19.000 -0.007 0.000 0.826 9 A HN 0.610 nan 8.150 nan 0.000 0.447 10 A N -0.353 122.435 122.820 -0.053 0.000 1.908 10 A HA 0.109 4.429 4.320 -0.000 0.000 0.218 10 A C 2.511 180.049 177.584 -0.076 0.000 1.181 10 A CA 2.349 54.357 52.037 -0.048 0.000 0.627 10 A CB -1.034 17.951 19.000 -0.024 0.000 0.818 10 A HN 1.153 nan 8.150 nan 0.000 0.445 11 A N -0.721 122.051 122.820 -0.080 0.000 1.930 11 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 11 A C 2.261 179.798 177.584 -0.079 0.000 1.175 11 A CA 1.741 53.731 52.037 -0.079 0.000 0.627 11 A CB -0.507 18.462 19.000 -0.051 0.000 0.815 11 A HN 0.539 nan 8.150 nan 0.000 0.443 12 M N -0.868 118.659 119.600 -0.123 0.000 2.099 12 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 12 M C 2.312 178.522 176.300 -0.150 0.000 1.067 12 M CA 2.002 57.210 55.300 -0.154 0.000 1.124 12 M CB -0.325 32.158 32.600 -0.195 0.000 1.353 12 M HN 0.466 nan 8.290 nan 0.000 0.410 13 K N 0.520 120.852 120.400 -0.113 0.000 2.026 13 K HA -0.157 4.162 4.320 -0.000 0.000 0.208 13 K C 2.049 178.579 176.600 -0.116 0.000 1.048 13 K CA 1.394 57.626 56.287 -0.091 0.000 0.929 13 K CB -0.035 32.434 32.500 -0.051 0.000 0.713 13 K HN 0.222 nan 8.250 nan 0.000 0.439 14 R N -0.525 119.879 120.500 -0.161 0.000 2.127 14 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 14 R C 1.409 177.522 176.300 -0.312 0.000 1.134 14 R CA 1.632 57.586 56.100 -0.243 0.000 0.975 14 R CB -0.265 29.834 30.300 -0.335 0.000 0.865 14 R HN 0.469 nan 8.270 nan 0.000 0.447 15 H N -1.487 117.498 119.070 -0.143 0.000 2.526 15 H HA 0.160 4.716 4.556 -0.000 0.000 0.274 15 H C 0.800 175.999 175.328 -0.215 0.000 0.999 15 H CA 0.295 56.238 56.048 -0.174 0.000 1.157 15 H CB 0.797 30.434 29.762 -0.207 0.000 1.407 15 H HN 0.424 nan 8.280 nan 0.000 0.568 16 G N 0.764 109.503 108.800 -0.103 0.000 2.171 16 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.238 16 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.238 16 G C 0.684 175.459 174.900 -0.208 0.000 1.039 16 G CA 0.266 45.297 45.100 -0.115 0.000 0.759 16 G HN 0.427 nan 8.290 nan 0.000 0.501 17 L N -0.395 120.639 121.223 -0.315 0.000 2.463 17 L HA 0.205 4.544 4.340 -0.000 0.000 0.219 17 L C 1.273 178.026 176.870 -0.194 0.000 1.088 17 L CA 0.146 54.648 54.840 -0.563 0.000 0.849 17 L CB 0.140 41.532 42.059 -1.112 0.000 1.012 17 L HN 0.261 nan 8.230 nan 0.000 0.468 18 D N 1.233 121.602 120.400 -0.052 0.000 2.368 18 D HA -0.065 4.574 4.640 -0.000 0.000 0.268 18 D C 0.588 176.980 176.300 0.154 0.000 1.298 18 D CA 0.552 54.606 54.000 0.091 0.000 0.938 18 D CB 0.009 40.841 40.800 0.053 0.000 1.101 18 D HN 0.097 nan 8.370 nan 0.000 0.509 19 N N 2.552 121.405 118.700 0.254 0.000 2.882 19 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 19 N C -1.170 174.484 175.510 0.239 0.000 1.079 19 N CA 0.299 53.483 53.050 0.225 0.000 0.800 19 N CB -1.986 36.578 38.487 0.129 0.000 1.124 19 N HN 0.475 nan 8.380 nan 0.000 0.557 20 Y N 2.036 122.457 120.300 0.202 0.000 2.526 20 Y HA 0.277 4.827 4.550 -0.001 0.000 0.330 20 Y C 0.996 177.074 175.900 0.297 0.000 1.156 20 Y CA 0.213 58.414 58.100 0.169 0.000 1.419 20 Y CB 0.475 38.967 38.460 0.053 0.000 1.250 20 Y HN 0.162 nan 8.280 nan 0.000 0.540 21 R N 3.790 124.032 120.500 -0.429 0.000 3.741 21 R HA -0.221 4.118 4.340 -0.000 0.000 0.292 21 R C 1.094 177.312 176.300 -0.137 0.000 1.176 21 R CA 1.047 56.980 56.100 -0.277 0.000 0.794 21 R CB -2.356 27.829 30.300 -0.192 0.000 1.213 21 R HN 1.523 nan 8.270 nan 0.000 0.494 22 G N -1.881 106.888 108.800 -0.052 0.000 2.179 22 G HA2 -0.386 3.573 3.960 -0.000 0.000 0.260 22 G HA3 -0.386 3.573 3.960 -0.000 0.000 0.260 22 G C -0.150 174.719 174.900 -0.052 0.000 0.977 22 G CA 0.419 45.471 45.100 -0.079 0.000 0.641 22 G HN 0.360 nan 8.290 nan 0.000 0.533 23 Y N 2.669 123.035 120.300 0.109 0.000 2.452 23 Y HA 0.486 5.036 4.550 -0.001 0.000 0.348 23 Y C 1.394 177.434 175.900 0.233 0.000 0.985 23 Y CA -0.189 57.977 58.100 0.111 0.000 1.214 23 Y CB 0.816 39.284 38.460 0.013 0.000 1.136 23 Y HN 0.411 nan 8.280 nan 0.000 0.523 24 S N 2.786 118.677 115.700 0.318 0.000 2.572 24 S HA -0.053 4.417 4.470 -0.000 0.000 0.267 24 S C 1.243 176.063 174.600 0.367 0.000 1.361 24 S CA -0.706 57.663 58.200 0.281 0.000 1.009 24 S CB 0.640 63.962 63.200 0.202 0.000 0.888 24 S HN 0.755 nan 8.310 nan 0.000 0.553 25 L N 2.948 124.367 121.223 0.327 0.000 2.043 25 L HA 0.079 4.419 4.340 -0.000 0.000 0.212 25 L C 2.526 179.597 176.870 0.335 0.000 1.075 25 L CA 2.549 57.603 54.840 0.357 0.000 0.752 25 L CB -1.591 40.587 42.059 0.198 0.000 0.891 25 L HN 1.016 nan 8.230 nan 0.000 0.432 26 G N -0.759 108.202 108.800 0.267 0.000 2.485 26 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.221 26 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.221 26 G C 1.460 176.497 174.900 0.228 0.000 1.115 26 G CA 0.934 46.202 45.100 0.279 0.000 0.751 26 G HN 0.511 nan 8.290 nan 0.000 0.567 27 N N 0.474 119.272 118.700 0.164 0.000 2.043 27 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 27 N C 1.999 177.400 175.510 -0.181 0.000 1.037 27 N CA 1.512 54.583 53.050 0.034 0.000 0.851 27 N CB -0.400 37.926 38.487 -0.269 0.000 1.027 27 N HN 0.624 nan 8.380 nan 0.000 0.422 28 W N 1.382 122.621 121.300 -0.102 0.000 2.355 28 W HA -0.068 4.592 4.660 -0.001 0.000 0.309 28 W C 2.418 178.821 176.519 -0.194 0.000 1.206 28 W CA 0.170 57.375 57.345 -0.233 0.000 1.284 28 W CB -0.923 28.408 29.460 -0.215 0.000 1.145 28 W HN -0.187 nan 8.180 nan 0.000 0.502 29 V N -0.331 119.642 119.914 0.098 0.000 2.490 29 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 29 V C 2.139 178.092 176.094 -0.234 0.000 1.061 29 V CA 1.716 64.012 62.300 -0.006 0.000 1.064 29 V CB -1.111 30.738 31.823 0.043 0.000 0.670 29 V HN 0.474 nan 8.190 nan 0.000 0.461 30 c N 0.234 118.643 118.600 -0.319 0.000 2.457 30 c HA 0.044 4.614 4.570 -0.000 0.000 0.278 30 c C 3.069 177.080 174.090 -0.131 0.000 1.309 30 c CA 0.607 56.657 56.329 -0.466 0.000 1.735 30 c CB -1.114 41.343 42.510 -0.088 0.000 1.992 30 c HN 0.571 nan 8.230 nan 0.000 0.493 31 A N 0.609 123.400 122.820 -0.049 0.000 1.877 31 A HA 0.067 4.386 4.320 -0.000 0.000 0.216 31 A C 2.482 179.972 177.584 -0.158 0.000 1.186 31 A CA 2.272 54.271 52.037 -0.063 0.000 0.620 31 A CB -1.197 17.608 19.000 -0.325 0.000 0.822 31 A HN 0.831 nan 8.150 nan 0.000 0.443 32 A N -0.138 122.562 122.820 -0.200 0.000 1.933 32 A HA -0.138 4.181 4.320 -0.000 0.000 0.218 32 A C 2.050 179.416 177.584 -0.364 0.000 1.175 32 A CA 2.378 54.318 52.037 -0.162 0.000 0.628 32 A CB -0.410 18.596 19.000 0.011 0.000 0.814 32 A HN 0.498 nan 8.150 nan 0.000 0.444 33 K N -0.361 119.615 120.400 -0.706 0.000 2.009 33 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 33 K C 1.390 177.498 176.600 -0.820 0.000 1.049 33 K CA 2.039 57.532 56.287 -1.324 0.000 0.929 33 K CB -0.746 30.832 32.500 -1.537 0.000 0.714 33 K HN 0.362 nan 8.250 nan 0.000 0.440 34 F N 1.210 120.944 119.950 -0.360 0.000 2.259 34 F HA 0.019 4.545 4.527 -0.001 0.000 0.298 34 F C 2.236 177.964 175.800 -0.119 0.000 1.088 34 F CA 0.961 58.847 58.000 -0.190 0.000 1.358 34 F CB -0.056 38.874 39.000 -0.116 0.000 1.040 34 F HN 0.105 nan 8.300 nan 0.000 0.505 35 E N -0.426 119.793 120.200 0.033 0.000 2.076 35 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 35 E C 1.775 178.383 176.600 0.013 0.000 0.979 35 E CA 1.547 57.981 56.400 0.058 0.000 0.807 35 E CB -0.303 29.436 29.700 0.065 0.000 0.761 35 E HN 0.392 nan 8.360 nan 0.000 0.454 36 S N -0.611 115.056 115.700 -0.055 0.000 2.960 36 S HA 0.075 4.544 4.470 -0.000 0.000 0.256 36 S C 0.394 174.943 174.600 -0.085 0.000 1.017 36 S CA -0.185 57.996 58.200 -0.032 0.000 1.144 36 S CB -0.294 62.918 63.200 0.019 0.000 1.109 36 S HN 0.209 nan 8.310 nan 0.000 0.638 37 N N 1.265 119.822 118.700 -0.237 0.000 2.710 37 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 37 N C -0.802 174.582 175.510 -0.210 0.000 1.059 37 N CA 1.063 53.890 53.050 -0.373 0.000 0.720 37 N CB -1.146 37.212 38.487 -0.215 0.000 0.983 37 N HN 0.606 nan 8.380 nan 0.000 0.544 38 F N -2.966 116.954 119.950 -0.051 0.000 2.988 38 F HA -0.222 4.305 4.527 -0.001 0.000 0.287 38 F C 0.579 176.445 175.800 0.110 0.000 0.781 38 F CA 0.706 58.719 58.000 0.022 0.000 1.221 38 F CB -2.247 36.785 39.000 0.053 0.000 1.392 38 F HN 0.301 nan 8.300 nan 0.000 0.425 39 N N 0.747 119.571 118.700 0.207 0.000 2.469 39 N HA 0.318 5.058 4.740 -0.000 0.000 0.253 39 N C 1.138 176.738 175.510 0.150 0.000 0.970 39 N CA 0.504 53.650 53.050 0.160 0.000 0.940 39 N CB 1.208 39.746 38.487 0.086 0.000 1.128 39 N HN 0.196 nan 8.380 nan 0.000 0.503 40 T N 0.549 115.211 114.554 0.181 0.000 2.977 40 T HA -0.105 4.245 4.350 -0.000 0.000 0.271 40 T C 0.909 175.676 174.700 0.112 0.000 1.105 40 T CA 1.071 63.267 62.100 0.160 0.000 1.116 40 T CB 0.033 69.010 68.868 0.181 0.000 0.878 40 T HN 0.384 nan 8.240 nan 0.000 0.509 41 Q N 0.765 120.616 119.800 0.085 0.000 2.392 41 Q HA 0.478 4.817 4.340 -0.000 0.000 0.203 41 Q C 1.201 177.229 176.000 0.046 0.000 0.917 41 Q CA 0.302 56.145 55.803 0.065 0.000 0.939 41 Q CB -0.207 28.558 28.738 0.045 0.000 1.063 41 Q HN 0.758 nan 8.270 nan 0.000 0.516 42 A N 1.352 124.201 122.820 0.048 0.000 2.613 42 A HA 0.215 4.534 4.320 -0.000 0.000 0.230 42 A C 0.108 177.683 177.584 -0.015 0.000 1.051 42 A CA 0.796 52.846 52.037 0.022 0.000 0.754 42 A CB 0.194 19.215 19.000 0.035 0.000 0.979 42 A HN 0.159 nan 8.150 nan 0.000 0.510 43 T N 1.092 115.608 114.554 -0.063 0.000 2.840 43 T HA 0.576 4.926 4.350 -0.000 0.000 0.317 43 T C -1.103 173.526 174.700 -0.119 0.000 1.401 43 T CA -0.614 61.381 62.100 -0.175 0.000 1.028 43 T CB 1.525 70.239 68.868 -0.256 0.000 1.317 43 T HN 0.876 nan 8.240 nan 0.000 0.495 44 N N 0.882 119.498 118.700 -0.139 0.000 2.648 44 N HA 0.255 4.994 4.740 -0.000 0.000 0.272 44 N C -1.265 174.217 175.510 -0.048 0.000 1.118 44 N CA -0.565 52.450 53.050 -0.059 0.000 0.973 44 N CB 1.184 39.667 38.487 -0.006 0.000 1.565 44 N HN 0.319 nan 8.380 nan 0.000 0.542 45 R N 2.129 122.608 120.500 -0.035 0.000 2.490 45 R HA 0.382 4.722 4.340 -0.000 0.000 0.280 45 R C -0.318 175.993 176.300 0.018 0.000 1.077 45 R CA -0.324 55.771 56.100 -0.009 0.000 1.065 45 R CB 0.338 30.632 30.300 -0.009 0.000 1.003 45 R HN 0.622 nan 8.270 nan 0.000 0.470 46 N N 0.126 118.847 118.700 0.036 0.000 2.483 46 N HA 0.184 4.924 4.740 -0.000 0.000 0.285 46 N C -0.008 175.524 175.510 0.036 0.000 1.210 46 N CA -0.436 52.640 53.050 0.043 0.000 0.931 46 N CB 1.049 39.574 38.487 0.063 0.000 1.220 46 N HN 0.313 nan 8.380 nan 0.000 0.542 47 T N -0.504 114.071 114.554 0.035 0.000 3.829 47 T HA 0.091 4.440 4.350 -0.000 0.000 0.251 47 T C -0.781 173.937 174.700 0.030 0.000 1.030 47 T CA 0.047 62.164 62.100 0.028 0.000 0.954 47 T CB -1.331 67.553 68.868 0.026 0.000 1.120 47 T HN 0.597 nan 8.240 nan 0.000 0.633 48 D N -2.342 118.079 120.400 0.034 0.000 2.706 48 D HA 0.412 5.052 4.640 -0.000 0.000 0.227 48 D C 1.085 177.406 176.300 0.036 0.000 1.233 48 D CA -0.859 53.160 54.000 0.033 0.000 0.768 48 D CB 0.232 41.057 40.800 0.041 0.000 1.490 48 D HN -0.098 nan 8.370 nan 0.000 0.458 49 G N 0.789 109.606 108.800 0.028 0.000 2.681 49 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.224 49 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.224 49 G C 0.749 175.682 174.900 0.055 0.000 1.100 49 G CA 1.218 46.337 45.100 0.032 0.000 0.743 49 G HN 0.878 nan 8.290 nan 0.000 0.612 50 S N -0.482 115.258 115.700 0.066 0.000 2.568 50 S HA 0.460 4.930 4.470 -0.000 0.000 0.282 50 S C -0.158 174.515 174.600 0.121 0.000 1.338 50 S CA 0.003 58.268 58.200 0.108 0.000 1.045 50 S CB 1.396 64.668 63.200 0.120 0.000 0.873 50 S HN 0.210 nan 8.310 nan 0.000 0.516 51 T N 1.818 116.486 114.554 0.189 0.000 2.893 51 T HA 0.462 4.812 4.350 -0.000 0.000 0.293 51 T C -1.547 173.282 174.700 0.215 0.000 1.027 51 T CA -0.878 61.288 62.100 0.109 0.000 0.988 51 T CB 1.458 70.317 68.868 -0.016 0.000 1.043 51 T HN 0.640 nan 8.240 nan 0.000 0.461 52 D N 1.613 122.064 120.400 0.087 0.000 2.193 52 D HA 0.391 5.031 4.640 -0.000 0.000 0.244 52 D C -0.891 175.475 176.300 0.110 0.000 1.064 52 D CA -0.156 53.971 54.000 0.211 0.000 0.845 52 D CB 1.053 41.951 40.800 0.164 0.000 1.148 52 D HN 0.387 nan 8.370 nan 0.000 0.464 53 Y N 0.556 120.929 120.300 0.121 0.000 2.377 53 Y HA 0.514 5.064 4.550 -0.000 0.000 0.339 53 Y C 1.286 177.245 175.900 0.100 0.000 1.011 53 Y CA -0.428 57.732 58.100 0.100 0.000 1.093 53 Y CB 1.795 40.310 38.460 0.092 0.000 1.201 53 Y HN 0.655 nan 8.280 nan 0.000 0.455 54 G N 1.815 110.740 108.800 0.208 0.000 2.741 54 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.222 54 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.222 54 G C 0.593 175.563 174.900 0.117 0.000 1.364 54 G CA -0.085 45.108 45.100 0.156 0.000 0.866 54 G HN 0.769 nan 8.290 nan 0.000 0.555 55 I N -0.162 120.466 120.570 0.098 0.000 2.185 55 I HA -0.103 4.066 4.170 -0.000 0.000 0.246 55 I C 2.123 178.249 176.117 0.015 0.000 1.088 55 I CA 2.309 63.646 61.300 0.063 0.000 1.347 55 I CB -0.209 37.813 38.000 0.037 0.000 1.041 55 I HN 0.432 nan 8.210 nan 0.000 0.415 56 L N 0.591 121.828 121.223 0.025 0.000 2.818 56 L HA 0.228 4.568 4.340 -0.000 0.000 0.243 56 L C 0.063 177.087 176.870 0.255 0.000 1.185 56 L CA -0.164 54.671 54.840 -0.009 0.000 0.988 56 L CB -0.120 41.861 42.059 -0.130 0.000 1.292 56 L HN 0.184 nan 8.230 nan 0.000 0.519 57 Q N 0.756 120.691 119.800 0.224 0.000 2.443 57 Q HA -0.194 4.146 4.340 -0.000 0.000 0.337 57 Q C -0.310 175.888 176.000 0.330 0.000 1.401 57 Q CA 0.772 56.737 55.803 0.270 0.000 0.943 57 Q CB -1.661 27.226 28.738 0.249 0.000 1.177 57 Q HN 0.374 nan 8.270 nan 0.000 0.394 58 I N 1.267 122.026 120.570 0.315 0.000 2.533 58 I HA -0.008 4.162 4.170 -0.000 0.000 0.284 58 I C 1.163 177.503 176.117 0.372 0.000 1.109 58 I CA 0.090 61.565 61.300 0.292 0.000 1.412 58 I CB 0.389 38.528 38.000 0.232 0.000 1.396 58 I HN 0.180 nan 8.210 nan 0.000 0.543 59 N N 3.196 122.156 118.700 0.433 0.000 2.441 59 N HA -0.028 4.712 4.740 -0.000 0.000 0.251 59 N C 1.083 176.810 175.510 0.361 0.000 1.242 59 N CA 0.625 53.929 53.050 0.424 0.000 0.898 59 N CB 0.746 39.504 38.487 0.450 0.000 1.100 59 N HN 0.638 nan 8.380 nan 0.000 0.443 60 S N 2.436 118.300 115.700 0.274 0.000 2.501 60 S HA 0.011 4.481 4.470 -0.000 0.000 0.220 60 S C 1.654 176.274 174.600 0.032 0.000 0.997 60 S CA 0.134 58.417 58.200 0.139 0.000 0.919 60 S CB -0.022 63.296 63.200 0.197 0.000 0.778 60 S HN 0.695 nan 8.310 nan 0.000 0.523 61 R N -0.923 119.595 120.500 0.030 0.000 2.246 61 R HA 0.201 4.541 4.340 -0.000 0.000 0.199 61 R C 0.995 177.028 176.300 -0.445 0.000 0.984 61 R CA 0.694 56.689 56.100 -0.175 0.000 1.015 61 R CB 0.023 30.237 30.300 -0.144 0.000 0.930 61 R HN 0.553 nan 8.270 nan 0.000 0.475 62 W N -2.230 118.888 121.300 -0.304 0.000 3.097 62 W HA 0.242 4.902 4.660 -0.000 0.000 0.245 62 W C 0.838 176.820 176.519 -0.895 0.000 1.120 62 W CA -0.568 56.346 57.345 -0.718 0.000 1.468 62 W CB 0.149 28.961 29.460 -1.079 0.000 0.851 62 W HN 0.008 nan 8.180 nan 0.000 0.692 63 W N -0.609 120.803 121.300 0.187 0.000 2.893 63 W HA 0.245 4.905 4.660 -0.000 0.000 0.253 63 W C 0.637 177.178 176.519 0.036 0.000 1.171 63 W CA 0.124 57.533 57.345 0.107 0.000 1.480 63 W CB -0.405 29.113 29.460 0.097 0.000 0.963 63 W HN -0.350 nan 8.180 nan 0.000 0.637 64 c N 0.318 119.021 118.600 0.172 0.000 2.634 64 c HA 0.659 5.228 4.570 -0.000 0.000 0.313 64 c C -0.387 173.672 174.090 -0.053 0.000 1.198 64 c CA -1.292 55.058 56.329 0.036 0.000 1.605 64 c CB 0.822 43.318 42.510 -0.023 0.000 2.196 64 c HN 0.176 nan 8.230 nan 0.000 0.486 65 N N 1.533 120.187 118.700 -0.077 0.000 2.434 65 N HA 0.357 5.096 4.740 -0.000 0.000 0.272 65 N C 0.335 175.768 175.510 -0.129 0.000 1.040 65 N CA -0.074 52.921 53.050 -0.092 0.000 0.956 65 N CB 0.973 39.418 38.487 -0.071 0.000 1.108 65 N HN 0.865 nan 8.380 nan 0.000 0.481 66 D N 1.961 122.290 120.400 -0.119 0.000 2.395 66 D HA 0.151 4.791 4.640 -0.000 0.000 0.213 66 D C 0.899 177.180 176.300 -0.032 0.000 1.110 66 D CA -0.080 53.855 54.000 -0.108 0.000 0.835 66 D CB -0.593 40.160 40.800 -0.079 0.000 0.965 66 D HN 0.656 nan 8.370 nan 0.000 0.505 67 G N 1.819 110.596 108.800 -0.039 0.000 2.321 67 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.287 67 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.287 67 G C 0.840 175.735 174.900 -0.009 0.000 1.018 67 G CA 0.857 45.941 45.100 -0.026 0.000 0.855 67 G HN 0.587 nan 8.290 nan 0.000 0.507 68 R N -1.536 118.964 120.500 -0.000 0.000 2.580 68 R HA 0.080 4.420 4.340 -0.000 0.000 0.285 68 R C -0.157 176.151 176.300 0.013 0.000 0.947 68 R CA 0.684 56.793 56.100 0.015 0.000 1.102 68 R CB 0.326 30.652 30.300 0.044 0.000 1.696 68 R HN 0.260 nan 8.270 nan 0.000 0.506 69 T N 4.681 119.237 114.554 0.003 0.000 2.799 69 T HA 0.375 4.725 4.350 -0.000 0.000 0.286 69 T C -2.652 172.021 174.700 -0.046 0.000 0.973 69 T CA -1.223 60.873 62.100 -0.007 0.000 1.035 69 T CB 1.844 70.713 68.868 0.002 0.000 0.932 69 T HN 0.117 nan 8.240 nan 0.000 0.469 70 P HA 0.308 nan 4.420 nan 0.000 0.281 70 P C 0.702 177.936 177.300 -0.111 0.000 1.286 70 P CA 0.026 63.086 63.100 -0.066 0.000 0.772 70 P CB 0.587 32.260 31.700 -0.045 0.000 0.862 71 G N 1.948 110.663 108.800 -0.142 0.000 2.131 71 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.223 71 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.223 71 G C 0.391 175.100 174.900 -0.318 0.000 0.990 71 G CA -0.040 44.930 45.100 -0.217 0.000 0.671 71 G HN 0.697 nan 8.290 nan 0.000 0.521 72 S N -0.128 115.423 115.700 -0.249 0.000 2.558 72 S HA 0.305 4.775 4.470 -0.000 0.000 0.293 72 S C 1.790 176.195 174.600 -0.325 0.000 1.292 72 S CA 0.388 58.426 58.200 -0.270 0.000 1.063 72 S CB 0.423 63.526 63.200 -0.161 0.000 0.831 72 S HN 0.409 nan 8.310 nan 0.000 0.499 73 R N 2.773 123.025 120.500 -0.414 0.000 2.225 73 R HA 0.153 4.493 4.340 -0.000 0.000 0.194 73 R C 0.563 176.738 176.300 -0.207 0.000 0.957 73 R CA 0.175 56.048 56.100 -0.378 0.000 1.042 73 R CB -1.295 28.668 30.300 -0.562 0.000 1.004 73 R HN 0.804 nan 8.270 nan 0.000 0.509 74 N N 1.095 119.696 118.700 -0.165 0.000 2.725 74 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 74 N C 0.135 175.643 175.510 -0.003 0.000 1.031 74 N CA 0.118 53.131 53.050 -0.060 0.000 0.720 74 N CB -0.859 37.595 38.487 -0.055 0.000 0.930 74 N HN 0.031 nan 8.380 nan 0.000 0.543 75 L N -1.169 120.053 121.223 -0.002 0.000 2.456 75 L HA -0.005 4.334 4.340 -0.000 0.000 0.224 75 L C 1.908 178.919 176.870 0.235 0.000 1.148 75 L CA 0.982 55.880 54.840 0.097 0.000 0.825 75 L CB -0.513 41.556 42.059 0.017 0.000 0.937 75 L HN 0.601 nan 8.230 nan 0.000 0.450 76 c N -0.827 117.929 118.600 0.260 0.000 2.855 76 c HA 0.262 4.832 4.570 -0.000 0.000 0.279 76 c C 1.211 175.368 174.090 0.111 0.000 1.270 76 c CA -0.882 55.574 56.329 0.212 0.000 1.702 76 c CB -1.489 41.161 42.510 0.234 0.000 1.949 76 c HN 0.639 nan 8.230 nan 0.000 0.618 77 N N 1.336 120.084 118.700 0.081 0.000 2.678 77 N HA -0.220 4.520 4.740 -0.000 0.000 0.268 77 N C -0.912 174.615 175.510 0.027 0.000 1.010 77 N CA 0.738 53.811 53.050 0.038 0.000 0.784 77 N CB -0.920 37.586 38.487 0.032 0.000 0.905 77 N HN 0.654 nan 8.380 nan 0.000 0.552 78 I N 0.452 121.036 120.570 0.023 0.000 2.842 78 I HA 0.490 4.660 4.170 -0.000 0.000 0.297 78 I C -2.498 173.607 176.117 -0.019 0.000 1.380 78 I CA -1.719 59.584 61.300 0.006 0.000 1.018 78 I CB 2.499 40.510 38.000 0.018 0.000 1.311 78 I HN -0.083 nan 8.210 nan 0.000 0.439 79 P HA 0.188 nan 4.420 nan 0.000 0.285 79 P C 0.454 177.686 177.300 -0.114 0.000 1.259 79 P CA -0.180 62.878 63.100 -0.070 0.000 0.794 79 P CB 1.264 32.934 31.700 -0.049 0.000 0.940 80 c N 1.767 120.224 118.600 -0.238 0.000 2.403 80 c HA -0.109 4.461 4.570 -0.000 0.000 0.282 80 c C 2.794 176.723 174.090 -0.268 0.000 1.297 80 c CA 1.459 57.516 56.329 -0.452 0.000 1.785 80 c CB -1.877 39.912 42.510 -1.202 0.000 1.963 80 c HN 0.602 nan 8.230 nan 0.000 0.507 81 S N 0.710 116.331 115.700 -0.130 0.000 2.453 81 S HA -0.003 4.466 4.470 -0.000 0.000 0.231 81 S C 2.086 176.700 174.600 0.023 0.000 1.005 81 S CA 0.978 59.184 58.200 0.011 0.000 0.949 81 S CB -0.239 62.974 63.200 0.022 0.000 0.774 81 S HN 0.754 nan 8.310 nan 0.000 0.510 82 A N 1.486 124.302 122.820 -0.006 0.000 1.929 82 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 82 A C 1.849 179.448 177.584 0.025 0.000 1.176 82 A CA 0.811 52.852 52.037 0.007 0.000 0.628 82 A CB -0.522 18.475 19.000 -0.006 0.000 0.816 82 A HN 0.473 nan 8.150 nan 0.000 0.444 83 L N -0.634 120.608 121.223 0.032 0.000 2.622 83 L HA 0.048 4.388 4.340 -0.000 0.000 0.233 83 L C 0.928 177.864 176.870 0.110 0.000 1.156 83 L CA 0.283 55.164 54.840 0.067 0.000 0.866 83 L CB -0.258 41.855 42.059 0.089 0.000 0.980 83 L HN 0.311 nan 8.230 nan 0.000 0.448 84 L N -0.887 120.406 121.223 0.117 0.000 2.912 84 L HA 0.149 4.489 4.340 -0.000 0.000 0.240 84 L C 0.929 177.855 176.870 0.093 0.000 1.262 84 L CA -0.166 54.753 54.840 0.131 0.000 1.058 84 L CB 0.255 42.414 42.059 0.167 0.000 1.383 84 L HN 0.079 nan 8.230 nan 0.000 0.512 85 S N -1.623 114.125 115.700 0.079 0.000 2.730 85 S HA 0.282 4.752 4.470 -0.000 0.000 0.284 85 S C 1.244 175.896 174.600 0.087 0.000 1.153 85 S CA -0.432 57.808 58.200 0.067 0.000 0.995 85 S CB 1.734 64.964 63.200 0.049 0.000 1.058 85 S HN 0.164 nan 8.310 nan 0.000 0.552 86 S N 0.769 116.513 115.700 0.072 0.000 2.501 86 S HA 0.104 4.574 4.470 -0.000 0.000 0.220 86 S C 0.028 174.717 174.600 0.149 0.000 0.997 86 S CA 0.055 58.307 58.200 0.086 0.000 0.919 86 S CB -0.211 62.992 63.200 0.006 0.000 0.778 86 S HN 0.779 nan 8.310 nan 0.000 0.523 87 D N 1.721 122.185 120.400 0.107 0.000 2.280 87 D HA 0.165 4.805 4.640 -0.000 0.000 0.243 87 D C 1.105 177.449 176.300 0.073 0.000 1.129 87 D CA -0.514 53.551 54.000 0.108 0.000 0.848 87 D CB 0.538 41.377 40.800 0.064 0.000 1.107 87 D HN 0.289 nan 8.370 nan 0.000 0.471 88 I N 0.803 121.410 120.570 0.063 0.000 3.291 88 I HA -0.061 4.109 4.170 -0.000 0.000 0.279 88 I C 1.340 177.326 176.117 -0.218 0.000 1.294 88 I CA 0.015 61.278 61.300 -0.062 0.000 1.428 88 I CB -0.425 37.498 38.000 -0.128 0.000 1.070 88 I HN 0.162 nan 8.210 nan 0.000 0.478 89 T N 2.323 116.701 114.554 -0.293 0.000 2.564 89 T HA -0.352 3.997 4.350 -0.000 0.000 0.264 89 T C 2.119 176.656 174.700 -0.272 0.000 1.100 89 T CA 2.651 64.486 62.100 -0.442 0.000 1.171 89 T CB -0.582 68.148 68.868 -0.229 0.000 0.863 89 T HN 0.662 nan 8.240 nan 0.000 0.430 90 A N 0.673 123.408 122.820 -0.142 0.000 1.978 90 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 90 A C 2.621 180.153 177.584 -0.086 0.000 1.170 90 A CA 2.116 54.100 52.037 -0.090 0.000 0.636 90 A CB -0.818 18.158 19.000 -0.039 0.000 0.810 90 A HN 0.445 nan 8.150 nan 0.000 0.448 91 S N -0.886 114.758 115.700 -0.093 0.000 2.387 91 S HA -0.065 4.405 4.470 -0.000 0.000 0.226 91 S C 1.847 176.370 174.600 -0.130 0.000 1.026 91 S CA 1.219 59.379 58.200 -0.068 0.000 0.972 91 S CB -0.224 62.951 63.200 -0.041 0.000 0.814 91 S HN 0.356 nan 8.310 nan 0.000 0.477 92 V N 2.314 122.086 119.914 -0.236 0.000 2.453 92 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 92 V C 1.720 177.635 176.094 -0.299 0.000 1.048 92 V CA 1.583 63.687 62.300 -0.328 0.000 1.049 92 V CB -0.887 30.669 31.823 -0.446 0.000 0.672 92 V HN 0.478 nan 8.190 nan 0.000 0.457 93 N N -0.744 117.814 118.700 -0.236 0.000 2.188 93 N HA -0.185 4.554 4.740 -0.000 0.000 0.184 93 N C 1.895 177.338 175.510 -0.111 0.000 1.018 93 N CA 1.500 54.446 53.050 -0.174 0.000 0.858 93 N CB -0.298 38.112 38.487 -0.128 0.000 0.989 93 N HN 0.512 nan 8.380 nan 0.000 0.426 94 c N 0.673 119.229 118.600 -0.073 0.000 2.457 94 c HA 0.198 4.767 4.570 -0.000 0.000 0.278 94 c C 2.783 176.831 174.090 -0.070 0.000 1.309 94 c CA 0.753 57.065 56.329 -0.028 0.000 1.735 94 c CB -1.148 41.374 42.510 0.021 0.000 1.992 94 c HN 0.462 nan 8.230 nan 0.000 0.493 95 A N 0.282 123.078 122.820 -0.041 0.000 1.972 95 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 95 A C 2.215 179.814 177.584 0.024 0.000 1.169 95 A CA 1.627 53.719 52.037 0.092 0.000 0.635 95 A CB -0.572 18.524 19.000 0.161 0.000 0.810 95 A HN 0.752 nan 8.150 nan 0.000 0.446 96 K N -0.566 119.735 120.400 -0.164 0.000 2.211 96 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 96 K C 2.062 178.688 176.600 0.043 0.000 1.050 96 K CA 1.457 57.602 56.287 -0.237 0.000 0.945 96 K CB -0.065 32.154 32.500 -0.469 0.000 0.732 96 K HN 0.480 nan 8.250 nan 0.000 0.451 97 K N 0.969 121.369 120.400 -0.000 0.000 2.167 97 K HA 0.005 4.325 4.320 -0.000 0.000 0.203 97 K C 1.848 178.448 176.600 -0.000 0.000 1.052 97 K CA 0.665 56.979 56.287 0.045 0.000 0.956 97 K CB 0.172 32.710 32.500 0.063 0.000 0.735 97 K HN 0.024 nan 8.250 nan 0.000 0.451 98 I N 0.685 121.147 120.570 -0.180 0.000 2.233 98 I HA -0.126 4.043 4.170 -0.000 0.000 0.243 98 I C 0.450 176.478 176.117 -0.148 0.000 1.093 98 I CA 0.481 61.516 61.300 -0.442 0.000 1.380 98 I CB 0.211 37.714 38.000 -0.828 0.000 1.067 98 I HN -0.166 nan 8.210 nan 0.000 0.413 99 V N 2.601 122.559 119.914 0.073 0.000 2.287 99 V HA 0.001 4.120 4.120 -0.000 0.000 0.246 99 V C 1.406 177.626 176.094 0.210 0.000 1.165 99 V CA 0.441 62.861 62.300 0.200 0.000 1.088 99 V CB 0.159 32.260 31.823 0.462 0.000 1.242 99 V HN 0.418 nan 8.190 nan 0.000 0.497 100 S N 1.799 117.562 115.700 0.104 0.000 2.562 100 S HA 0.076 4.546 4.470 -0.000 0.000 0.221 100 S C 0.398 175.021 174.600 0.038 0.000 0.975 100 S CA 0.438 58.687 58.200 0.082 0.000 0.918 100 S CB -0.171 63.069 63.200 0.067 0.000 0.772 100 S HN 0.886 nan 8.310 nan 0.000 0.531 101 D N -2.020 118.409 120.400 0.048 0.000 2.865 101 D HA 0.366 5.005 4.640 -0.000 0.000 0.343 101 D C 0.733 177.062 176.300 0.048 0.000 1.372 101 D CA -0.219 53.787 54.000 0.010 0.000 0.862 101 D CB 0.079 40.879 40.800 0.000 0.000 1.425 101 D HN -0.070 nan 8.370 nan 0.000 0.501 102 G N -1.282 107.488 108.800 -0.051 0.000 2.807 102 G HA2 -0.024 3.935 3.960 -0.000 0.000 0.207 102 G HA3 -0.024 3.935 3.960 -0.000 0.000 0.207 102 G C 0.244 175.080 174.900 -0.106 0.000 1.151 102 G CA 0.266 45.247 45.100 -0.197 0.000 0.800 102 G HN 0.477 nan 8.290 nan 0.000 0.523 103 N N -1.298 117.454 118.700 0.086 0.000 2.143 103 N HA 0.117 4.857 4.740 -0.000 0.000 0.222 103 N C 2.050 177.648 175.510 0.146 0.000 1.264 103 N CA 0.319 53.457 53.050 0.147 0.000 0.897 103 N CB 0.595 39.128 38.487 0.076 0.000 1.092 103 N HN 0.118 nan 8.380 nan 0.000 0.516 104 G N 0.686 109.572 108.800 0.144 0.000 2.501 104 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 104 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 104 G C 1.229 176.030 174.900 -0.165 0.000 1.114 104 G CA 0.511 45.618 45.100 0.012 0.000 0.757 104 G HN 0.244 nan 8.290 nan 0.000 0.559 105 M N 0.795 120.131 119.600 -0.440 0.000 2.686 105 M HA 0.056 4.536 4.480 -0.000 0.000 0.246 105 M C 1.462 177.572 176.300 -0.316 0.000 1.096 105 M CA 0.190 55.035 55.300 -0.758 0.000 1.076 105 M CB -0.084 31.212 32.600 -2.172 0.000 1.504 105 M HN 0.098 nan 8.290 nan 0.000 0.524 106 N N 0.891 119.542 118.700 -0.082 0.000 2.550 106 N HA -0.016 4.723 4.740 -0.000 0.000 0.186 106 N C 1.500 176.990 175.510 -0.032 0.000 1.110 106 N CA 0.671 53.797 53.050 0.127 0.000 0.912 106 N CB -0.028 38.532 38.487 0.122 0.000 0.968 106 N HN 0.318 nan 8.380 nan 0.000 0.448 107 A N -0.336 122.329 122.820 -0.259 0.000 2.225 107 A HA -0.091 4.228 4.320 -0.000 0.000 0.215 107 A C 0.272 177.433 177.584 -0.705 0.000 1.164 107 A CA 0.505 52.200 52.037 -0.571 0.000 0.710 107 A CB -0.167 18.233 19.000 -1.000 0.000 0.780 107 A HN 0.264 nan 8.150 nan 0.000 0.473 108 W N -0.276 121.006 121.300 -0.030 0.000 2.413 108 W HA 0.390 5.050 4.660 -0.000 0.000 0.308 108 W C 0.409 176.987 176.519 0.099 0.000 0.997 108 W CA -1.011 56.349 57.345 0.025 0.000 1.447 108 W CB 0.981 30.442 29.460 0.002 0.000 1.263 108 W HN -0.060 nan 8.180 nan 0.000 0.416 109 V N 2.962 122.984 119.914 0.180 0.000 2.380 109 V HA -0.348 3.772 4.120 -0.000 0.000 0.251 109 V C 2.285 178.435 176.094 0.094 0.000 1.063 109 V CA 2.739 65.108 62.300 0.115 0.000 1.055 109 V CB -1.000 30.859 31.823 0.061 0.000 0.657 109 V HN 0.624 nan 8.190 nan 0.000 0.455 110 A N -0.907 121.994 122.820 0.136 0.000 1.930 110 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 110 A C 1.943 179.497 177.584 -0.051 0.000 1.175 110 A CA 1.774 53.827 52.037 0.027 0.000 0.627 110 A CB -0.778 18.299 19.000 0.130 0.000 0.815 110 A HN 0.775 nan 8.150 nan 0.000 0.443 111 W N 0.448 121.730 121.300 -0.031 0.000 2.409 111 W HA -0.087 4.572 4.660 -0.001 0.000 0.299 111 W C 2.309 178.773 176.519 -0.091 0.000 1.203 111 W CA 1.621 58.915 57.345 -0.085 0.000 1.298 111 W CB -0.145 29.261 29.460 -0.090 0.000 1.127 111 W HN 0.228 nan 8.180 nan 0.000 0.528 112 R N 0.408 120.900 120.500 -0.012 0.000 2.096 112 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 112 R C 1.452 177.543 176.300 -0.348 0.000 1.127 112 R CA 2.052 58.001 56.100 -0.252 0.000 0.968 112 R CB -0.643 29.710 30.300 0.088 0.000 0.861 112 R HN 0.380 nan 8.270 nan 0.000 0.440 113 N N -0.937 117.608 118.700 -0.259 0.000 2.409 113 N HA 0.029 4.769 4.740 -0.000 0.000 0.174 113 N C 1.338 176.629 175.510 -0.365 0.000 1.037 113 N CA 0.304 53.198 53.050 -0.260 0.000 0.898 113 N CB 0.359 38.743 38.487 -0.172 0.000 1.010 113 N HN 0.113 nan 8.380 nan 0.000 0.445 114 R N -0.802 119.384 120.500 -0.522 0.000 2.307 114 R HA 0.291 4.631 4.340 -0.000 0.000 0.200 114 R C 0.957 176.904 176.300 -0.589 0.000 0.893 114 R CA 0.291 55.944 56.100 -0.746 0.000 1.042 114 R CB 0.302 29.662 30.300 -1.566 0.000 1.059 114 R HN 0.251 nan 8.270 nan 0.000 0.530 115 c N 0.657 118.918 118.600 -0.566 0.000 2.393 115 c HA 0.148 4.718 4.570 -0.000 0.000 0.332 115 c C 1.131 174.903 174.090 -0.531 0.000 1.423 115 c CA -0.456 55.618 56.329 -0.424 0.000 2.097 115 c CB -0.066 42.204 42.510 -0.399 0.000 2.274 115 c HN 0.279 nan 8.230 nan 0.000 0.570 116 K N 1.164 120.939 120.400 -1.042 0.000 2.466 116 K HA 0.294 4.614 4.320 -0.000 0.000 0.278 116 K C 1.002 177.373 176.600 -0.383 0.000 1.048 116 K CA 1.264 57.038 56.287 -0.855 0.000 1.088 116 K CB -0.320 31.417 32.500 -1.272 0.000 0.884 116 K HN 0.708 nan 8.250 nan 0.000 0.478 117 G N 2.424 111.115 108.800 -0.183 0.000 2.238 117 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 117 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 117 G C 0.142 175.005 174.900 -0.062 0.000 0.996 117 G CA 0.234 45.273 45.100 -0.102 0.000 0.632 117 G HN 0.856 nan 8.290 nan 0.000 0.503 118 T N -1.719 112.799 114.554 -0.060 0.000 2.936 118 T HA 0.554 4.904 4.350 -0.000 0.000 0.282 118 T C -0.139 174.589 174.700 0.045 0.000 1.003 118 T CA 0.320 62.416 62.100 -0.007 0.000 1.005 118 T CB 2.040 70.911 68.868 0.004 0.000 1.097 118 T HN 0.028 nan 8.240 nan 0.000 0.532 119 D N 1.439 121.868 120.400 0.048 0.000 2.598 119 D HA 0.061 4.701 4.640 -0.000 0.000 0.231 119 D C 1.718 178.092 176.300 0.123 0.000 1.127 119 D CA -0.108 53.929 54.000 0.062 0.000 1.126 119 D CB -0.606 40.206 40.800 0.019 0.000 1.124 119 D HN 0.533 nan 8.370 nan 0.000 0.485 120 V N 0.961 120.998 119.914 0.203 0.000 2.568 120 V HA -0.251 3.869 4.120 -0.000 0.000 0.253 120 V C 2.025 178.339 176.094 0.367 0.000 1.072 120 V CA 1.585 64.112 62.300 0.378 0.000 1.084 120 V CB -0.802 31.222 31.823 0.335 0.000 0.676 120 V HN 0.467 nan 8.190 nan 0.000 0.469 121 Q N 0.711 120.640 119.800 0.215 0.000 2.364 121 Q HA -0.137 4.202 4.340 -0.000 0.000 0.209 121 Q C 2.165 178.238 176.000 0.122 0.000 0.977 121 Q CA 1.509 57.414 55.803 0.170 0.000 0.885 121 Q CB -0.307 28.500 28.738 0.114 0.000 0.941 121 Q HN 0.793 nan 8.270 nan 0.000 0.464 122 A N -0.351 122.494 122.820 0.043 0.000 2.070 122 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 122 A C 1.288 178.791 177.584 -0.134 0.000 1.159 122 A CA 0.819 52.797 52.037 -0.099 0.000 0.656 122 A CB -0.884 17.980 19.000 -0.226 0.000 0.800 122 A HN 0.633 nan 8.150 nan 0.000 0.453 123 W N -0.197 121.154 121.300 0.084 0.000 2.519 123 W HA 0.033 4.694 4.660 0.001 0.000 0.266 123 W C 1.597 178.158 176.519 0.071 0.000 1.253 123 W CA 0.868 58.271 57.345 0.097 0.000 1.274 123 W CB -0.031 29.511 29.460 0.137 0.000 1.114 123 W HN 0.522 nan 8.180 nan 0.000 0.596 124 I N -2.907 117.817 120.570 0.257 0.000 4.181 124 I HA 0.252 4.422 4.170 -0.000 0.000 0.331 124 I C 0.680 176.855 176.117 0.096 0.000 1.312 124 I CA -0.714 60.684 61.300 0.164 0.000 1.146 124 I CB -0.560 37.532 38.000 0.153 0.000 1.074 124 I HN -0.341 nan 8.210 nan 0.000 0.402 125 R N 2.369 122.913 120.500 0.073 0.000 2.522 125 R HA 0.375 4.715 4.340 -0.000 0.000 0.284 125 R C 1.212 177.529 176.300 0.028 0.000 1.032 125 R CA 0.889 57.013 56.100 0.039 0.000 1.049 125 R CB 0.011 30.321 30.300 0.017 0.000 0.956 125 R HN 0.609 nan 8.270 nan 0.000 0.422 126 G N 1.696 110.510 108.800 0.024 0.000 2.176 126 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.253 126 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.253 126 G C 0.141 175.054 174.900 0.022 0.000 0.979 126 G CA -0.123 44.988 45.100 0.018 0.000 0.641 126 G HN 0.624 nan 8.290 nan 0.000 0.530 127 c N 0.978 119.597 118.600 0.031 0.000 2.388 127 c HA 0.618 5.188 4.570 -0.000 0.000 0.362 127 c C 1.283 175.386 174.090 0.021 0.000 1.266 127 c CA -0.757 55.589 56.329 0.028 0.000 2.028 127 c CB 0.992 43.525 42.510 0.039 0.000 2.440 127 c HN 0.511 nan 8.230 nan 0.000 0.547 128 R N 4.377 124.885 120.500 0.014 0.000 2.459 128 R HA 0.363 4.703 4.340 -0.000 0.000 0.301 128 R C 0.225 176.529 176.300 0.007 0.000 1.286 128 R CA 0.149 56.254 56.100 0.009 0.000 1.046 128 R CB -0.607 29.696 30.300 0.005 0.000 1.071 128 R HN 0.829 nan 8.270 nan 0.000 0.512 129 L N 0.000 121.230 121.223 0.011 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.846 54.840 0.010 0.000 0.813 129 L CB 0.000 42.059 42.059 0.001 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502