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 3e0o_1_E DATA FIRST_RESID 1 DATA SEQUENCE MAYNKEEKIK SLNRMQYEVT QNNGTEPPFQ NEYWDHKEEG LYVDIVSGKP DATA SEQUENCE LFTSKDKFDS QCGWPSFTKP IEEEVEEKLD TSHGMIRTEV RSRTADSHLG DATA SEQUENCE HVFNDGPGPN GLRYCINSAA LRFVPKHKLK EEGYESYLHL F 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.143 176.300 -0.262 0.000 1.140 1 M CA 0.000 55.130 55.300 -0.283 0.000 0.988 1 M CB 0.000 32.516 32.600 -0.140 0.000 1.302 2 A N 0.169 122.818 122.820 -0.285 0.000 2.843 2 A HA 0.635 4.954 4.320 -0.000 0.000 0.248 2 A C -0.946 176.650 177.584 0.021 0.000 0.904 2 A CA 0.218 52.199 52.037 -0.093 0.000 1.091 2 A CB -0.566 18.445 19.000 0.018 0.000 1.208 2 A HN 1.021 nan 8.150 nan 0.000 0.476 3 Y N -3.616 116.693 120.300 0.015 0.000 2.890 3 Y HA 0.370 4.920 4.550 -0.000 0.000 0.266 3 Y C 0.734 176.644 175.900 0.018 0.000 1.090 3 Y CA -0.256 57.854 58.100 0.017 0.000 1.258 3 Y CB -0.718 37.750 38.460 0.013 0.000 1.346 3 Y HN 0.193 nan 8.280 nan 0.000 0.578 4 N N 1.591 120.266 118.700 -0.041 0.000 2.508 4 N HA -0.013 4.727 4.740 -0.000 0.000 0.186 4 N C 1.747 177.269 175.510 0.020 0.000 1.034 4 N CA 1.534 54.588 53.050 0.007 0.000 0.885 4 N CB 0.211 38.655 38.487 -0.073 0.000 1.135 4 N HN 0.346 nan 8.380 nan 0.000 0.435 5 K N 0.504 120.899 120.400 -0.008 0.000 2.098 5 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 5 K C 1.656 178.280 176.600 0.040 0.000 1.051 5 K CA 0.857 57.152 56.287 0.012 0.000 0.957 5 K CB -0.083 32.413 32.500 -0.007 0.000 0.738 5 K HN 0.160 nan 8.250 nan 0.000 0.447 6 E N 0.120 120.347 120.200 0.045 0.000 2.268 6 E HA -0.185 4.164 4.350 -0.000 0.000 0.195 6 E C 1.397 178.051 176.600 0.089 0.000 0.995 6 E CA 0.902 57.345 56.400 0.071 0.000 0.836 6 E CB 0.280 30.024 29.700 0.075 0.000 0.763 6 E HN 0.239 nan 8.360 nan 0.000 0.491 7 E N 0.306 120.561 120.200 0.092 0.000 2.075 7 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 7 E C 1.682 178.329 176.600 0.079 0.000 0.969 7 E CA 0.763 57.218 56.400 0.091 0.000 0.815 7 E CB 0.022 29.788 29.700 0.110 0.000 0.776 7 E HN -0.088 nan 8.360 nan 0.000 0.457 8 K N 0.748 121.192 120.400 0.073 0.000 2.020 8 K HA -0.079 4.241 4.320 -0.000 0.000 0.212 8 K C 1.959 178.611 176.600 0.087 0.000 1.050 8 K CA 1.482 57.811 56.287 0.070 0.000 0.929 8 K CB -0.644 31.890 32.500 0.058 0.000 0.714 8 K HN 0.164 nan 8.250 nan 0.000 0.443 9 I N 0.785 121.415 120.570 0.100 0.000 2.151 9 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 9 I C 2.137 178.364 176.117 0.183 0.000 1.080 9 I CA 1.592 62.983 61.300 0.152 0.000 1.339 9 I CB -0.282 37.813 38.000 0.159 0.000 1.039 9 I HN 0.225 nan 8.210 nan 0.000 0.409 10 K N 0.472 120.948 120.400 0.127 0.000 2.211 10 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 10 K C 1.809 178.437 176.600 0.047 0.000 1.047 10 K CA 1.731 58.061 56.287 0.071 0.000 0.935 10 K CB -0.205 32.325 32.500 0.049 0.000 0.728 10 K HN 0.434 nan 8.250 nan 0.000 0.452 11 S N 0.247 115.987 115.700 0.065 0.000 2.634 11 S HA 0.155 4.625 4.470 -0.000 0.000 0.221 11 S C 0.612 175.251 174.600 0.065 0.000 0.952 11 S CA -0.436 57.795 58.200 0.052 0.000 0.930 11 S CB -0.256 62.974 63.200 0.050 0.000 0.780 11 S HN 0.045 nan 8.310 nan 0.000 0.498 12 L N 2.688 123.968 121.223 0.096 0.000 2.399 12 L HA 0.421 4.761 4.340 -0.000 0.000 0.266 12 L C 0.503 177.431 176.870 0.096 0.000 1.114 12 L CA -0.875 54.036 54.840 0.117 0.000 0.804 12 L CB 0.391 42.562 42.059 0.187 0.000 1.146 12 L HN 0.333 nan 8.230 nan 0.000 0.451 13 N N 0.442 119.197 118.700 0.091 0.000 2.463 13 N HA 0.222 4.962 4.740 -0.000 0.000 0.270 13 N C 0.583 176.152 175.510 0.098 0.000 1.205 13 N CA -0.671 52.421 53.050 0.069 0.000 0.974 13 N CB 0.706 39.226 38.487 0.056 0.000 1.197 13 N HN 0.331 nan 8.380 nan 0.000 0.504 14 R N 0.198 120.738 120.500 0.068 0.000 2.273 14 R HA -0.276 4.064 4.340 -0.000 0.000 0.229 14 R C 1.892 178.277 176.300 0.142 0.000 1.104 14 R CA 2.472 58.623 56.100 0.087 0.000 0.870 14 R CB -1.293 29.042 30.300 0.058 0.000 0.894 14 R HN 0.800 nan 8.270 nan 0.000 0.421 15 M N 0.909 120.576 119.600 0.111 0.000 2.082 15 M HA -0.246 4.234 4.480 -0.000 0.000 0.258 15 M C 2.031 178.408 176.300 0.127 0.000 1.069 15 M CA 1.869 57.238 55.300 0.114 0.000 1.102 15 M CB -0.294 32.361 32.600 0.092 0.000 1.336 15 M HN 0.244 nan 8.290 nan 0.000 0.404 16 Q N -1.917 117.957 119.800 0.124 0.000 2.135 16 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 16 Q C 2.045 178.126 176.000 0.135 0.000 0.981 16 Q CA 2.187 58.061 55.803 0.119 0.000 0.856 16 Q CB -0.591 28.215 28.738 0.114 0.000 0.902 16 Q HN 0.692 nan 8.270 nan 0.000 0.425 17 Y N 1.464 121.795 120.300 0.051 0.000 2.153 17 Y HA -0.242 4.307 4.550 -0.000 0.000 0.289 17 Y C 2.418 178.350 175.900 0.053 0.000 1.127 17 Y CA 1.828 59.957 58.100 0.048 0.000 1.131 17 Y CB -0.051 38.433 38.460 0.040 0.000 0.995 17 Y HN 0.041 nan 8.280 nan 0.000 0.505 18 E N 0.152 120.487 120.200 0.224 0.000 2.065 18 E HA -0.209 4.140 4.350 -0.000 0.000 0.201 18 E C 2.013 178.639 176.600 0.043 0.000 1.016 18 E CA 2.265 58.744 56.400 0.132 0.000 0.818 18 E CB -0.845 28.941 29.700 0.143 0.000 0.749 18 E HN 0.339 nan 8.360 nan 0.000 0.453 19 V N 0.312 120.270 119.914 0.073 0.000 2.221 19 V HA -0.295 3.824 4.120 -0.000 0.000 0.240 19 V C 2.641 178.793 176.094 0.097 0.000 1.041 19 V CA 2.785 65.151 62.300 0.110 0.000 0.991 19 V CB -1.440 30.449 31.823 0.109 0.000 0.634 19 V HN 0.663 nan 8.190 nan 0.000 0.450 20 T N -1.625 112.948 114.554 0.031 0.000 2.699 20 T HA -0.290 4.060 4.350 -0.000 0.000 0.268 20 T C 1.726 176.373 174.700 -0.089 0.000 1.036 20 T CA 1.804 63.900 62.100 -0.006 0.000 1.147 20 T CB -0.294 68.560 68.868 -0.023 0.000 0.862 20 T HN 0.431 nan 8.240 nan 0.000 0.446 21 Q N 0.861 120.498 119.800 -0.272 0.000 2.226 21 Q HA 0.227 4.567 4.340 -0.000 0.000 0.199 21 Q C 1.606 177.438 176.000 -0.279 0.000 0.945 21 Q CA 0.720 56.274 55.803 -0.415 0.000 0.861 21 Q CB -0.192 27.905 28.738 -1.068 0.000 0.953 21 Q HN 0.567 nan 8.270 nan 0.000 0.490 22 N N 1.407 119.975 118.700 -0.220 0.000 2.270 22 N HA 0.018 4.758 4.740 -0.000 0.000 0.198 22 N C -0.642 174.803 175.510 -0.108 0.000 1.117 22 N CA 0.037 53.023 53.050 -0.106 0.000 0.845 22 N CB 0.182 38.657 38.487 -0.020 0.000 0.980 22 N HN 0.202 nan 8.380 nan 0.000 0.486 23 N N -0.462 118.151 118.700 -0.145 0.000 2.721 23 N HA -0.174 4.565 4.740 -0.000 0.000 0.249 23 N C 0.505 175.842 175.510 -0.288 0.000 1.072 23 N CA 0.956 53.768 53.050 -0.398 0.000 0.710 23 N CB -1.283 36.924 38.487 -0.466 0.000 0.993 23 N HN 0.351 nan 8.380 nan 0.000 0.547 24 G N -0.872 107.899 108.800 -0.048 0.000 2.531 24 G HA2 0.728 4.688 3.960 -0.000 0.000 0.281 24 G HA3 0.728 4.688 3.960 -0.000 0.000 0.281 24 G C -0.017 174.943 174.900 0.101 0.000 1.382 24 G CA 0.208 45.329 45.100 0.034 0.000 1.045 24 G HN 0.423 nan 8.290 nan 0.000 0.533 25 T N -2.376 112.243 114.554 0.108 0.000 2.933 25 T HA 0.561 4.911 4.350 -0.000 0.000 0.305 25 T C -0.380 174.423 174.700 0.173 0.000 1.092 25 T CA -0.720 61.445 62.100 0.108 0.000 1.008 25 T CB 2.075 70.961 68.868 0.030 0.000 1.102 25 T HN 0.809 nan 8.240 nan 0.000 0.469 26 E N 1.908 122.253 120.200 0.241 0.000 2.369 26 E HA 0.487 4.836 4.350 -0.000 0.000 0.255 26 E C -2.569 174.281 176.600 0.416 0.000 1.172 26 E CA -2.013 54.565 56.400 0.296 0.000 0.932 26 E CB -0.324 29.546 29.700 0.283 0.000 1.040 26 E HN 0.319 nan 8.360 nan 0.000 0.454 27 P HA 0.149 nan 4.420 nan 0.000 0.272 27 P C -2.494 174.661 177.300 -0.241 0.000 1.223 27 P CA -1.003 62.129 63.100 0.053 0.000 0.784 27 P CB 0.019 31.720 31.700 0.002 0.000 0.923 28 P HA 0.200 nan 4.420 nan 0.000 0.279 28 P C -0.209 176.547 177.300 -0.907 0.000 1.239 28 P CA -0.008 62.251 63.100 -1.403 0.000 0.789 28 P CB 0.084 31.050 31.700 -1.224 0.000 0.933 29 F N -0.780 118.475 119.950 -1.159 0.000 2.742 29 F HA -0.293 4.233 4.527 -0.000 0.000 0.470 29 F C 0.913 176.448 175.800 -0.442 0.000 0.557 29 F CA 1.185 58.454 58.000 -1.218 0.000 0.930 29 F CB -1.688 36.753 39.000 -0.931 0.000 1.616 29 F HN 0.423 nan 8.300 nan 0.000 0.271 30 Q N 1.165 120.868 119.800 -0.162 0.000 2.465 30 Q HA 0.264 4.604 4.340 -0.000 0.000 0.361 30 Q C -0.154 175.862 176.000 0.028 0.000 0.957 30 Q CA -0.028 55.774 55.803 -0.001 0.000 1.065 30 Q CB 0.111 28.842 28.738 -0.011 0.000 1.274 30 Q HN 0.693 nan 8.270 nan 0.000 0.421 31 N N -2.118 116.637 118.700 0.091 0.000 3.038 31 N HA 0.108 4.848 4.740 -0.000 0.000 0.307 31 N C 0.169 175.755 175.510 0.126 0.000 1.441 31 N CA -0.849 52.259 53.050 0.096 0.000 0.772 31 N CB 0.740 39.297 38.487 0.117 0.000 1.651 31 N HN -0.020 nan 8.380 nan 0.000 0.593 32 E N -1.463 118.704 120.200 -0.055 0.000 2.276 32 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 32 E C 0.035 176.536 176.600 -0.165 0.000 0.983 32 E CA 0.387 56.662 56.400 -0.208 0.000 0.861 32 E CB 0.066 29.466 29.700 -0.499 0.000 0.817 32 E HN 0.706 nan 8.360 nan 0.000 0.485 33 Y N -0.597 119.756 120.300 0.088 0.000 2.481 33 Y HA 0.053 4.603 4.550 -0.000 0.000 0.247 33 Y C 1.814 177.711 175.900 -0.005 0.000 1.151 33 Y CA -0.659 57.464 58.100 0.037 0.000 1.238 33 Y CB 0.104 38.622 38.460 0.096 0.000 1.179 33 Y HN 0.263 nan 8.280 nan 0.000 0.524 34 W N 2.462 123.801 121.300 0.065 0.000 2.331 34 W HA -0.222 4.438 4.660 -0.001 0.000 0.291 34 W C 0.421 176.902 176.519 -0.063 0.000 1.214 34 W CA 1.939 59.245 57.345 -0.065 0.000 1.228 34 W CB -0.532 28.811 29.460 -0.194 0.000 1.135 34 W HN 0.302 nan 8.180 nan 0.000 0.537 35 D N -1.428 118.337 120.400 -1.059 0.000 2.433 35 D HA -0.036 4.604 4.640 -0.000 0.000 0.211 35 D C 0.773 176.782 176.300 -0.485 0.000 1.114 35 D CA -0.189 53.156 54.000 -1.092 0.000 0.837 35 D CB -1.379 38.291 40.800 -1.884 0.000 0.984 35 D HN 0.162 nan 8.370 nan 0.000 0.505 36 H N 1.761 120.621 119.070 -0.351 0.000 2.964 36 H HA 0.117 4.673 4.556 -0.000 0.000 0.328 36 H C -0.054 175.160 175.328 -0.189 0.000 1.030 36 H CA 0.779 56.703 56.048 -0.207 0.000 1.445 36 H CB 0.844 30.573 29.762 -0.055 0.000 1.449 36 H HN 0.001 nan 8.280 nan 0.000 0.581 37 K N 4.061 124.085 120.400 -0.625 0.000 2.564 37 K HA 0.116 4.436 4.320 -0.000 0.000 0.201 37 K C -0.235 176.138 176.600 -0.378 0.000 1.086 37 K CA -0.176 55.889 56.287 -0.371 0.000 1.062 37 K CB 0.992 33.363 32.500 -0.216 0.000 0.849 37 K HN 0.657 nan 8.250 nan 0.000 0.529 38 E N 2.205 121.953 120.200 -0.753 0.000 2.392 38 E HA -0.008 4.341 4.350 -0.000 0.000 0.264 38 E C -0.377 176.256 176.600 0.055 0.000 1.024 38 E CA 0.089 56.302 56.400 -0.311 0.000 0.903 38 E CB 0.780 30.312 29.700 -0.280 0.000 0.963 38 E HN 0.113 nan 8.360 nan 0.000 0.432 39 E N 1.189 121.496 120.200 0.179 0.000 2.376 39 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 39 E C -0.059 176.755 176.600 0.357 0.000 1.009 39 E CA 0.074 56.643 56.400 0.282 0.000 0.902 39 E CB 0.499 30.328 29.700 0.215 0.000 0.972 39 E HN 0.644 nan 8.360 nan 0.000 0.439 40 G N 2.670 111.725 108.800 0.426 0.000 2.360 40 G HA2 0.247 4.206 3.960 -0.000 0.000 0.276 40 G HA3 0.247 4.206 3.960 -0.000 0.000 0.276 40 G C -2.039 172.958 174.900 0.161 0.000 1.256 40 G CA -0.837 44.292 45.100 0.048 0.000 0.890 40 G HN 0.455 nan 8.290 nan 0.000 0.486 41 L N -0.555 120.455 121.223 -0.354 0.000 2.341 41 L HA 0.820 5.159 4.340 -0.000 0.000 0.267 41 L C -1.479 175.102 176.870 -0.483 0.000 1.009 41 L CA -1.015 53.665 54.840 -0.266 0.000 0.819 41 L CB 1.954 43.756 42.059 -0.428 0.000 1.323 41 L HN 0.552 nan 8.230 nan 0.000 0.425 42 Y N 3.118 123.355 120.300 -0.104 0.000 2.345 42 Y HA 0.548 5.098 4.550 -0.001 0.000 0.331 42 Y C 0.085 175.888 175.900 -0.160 0.000 0.959 42 Y CA -0.902 57.155 58.100 -0.071 0.000 1.204 42 Y CB 1.573 40.049 38.460 0.027 0.000 1.135 42 Y HN 0.365 nan 8.280 nan 0.000 0.477 43 V N -0.715 119.135 119.914 -0.106 0.000 2.837 43 V HA 0.428 4.548 4.120 -0.000 0.000 0.310 43 V C 0.155 176.248 176.094 -0.002 0.000 1.059 43 V CA -1.054 61.162 62.300 -0.139 0.000 1.004 43 V CB 1.821 33.503 31.823 -0.235 0.000 1.045 43 V HN 0.647 nan 8.190 nan 0.000 0.465 44 D N 1.931 122.322 120.400 -0.014 0.000 2.472 44 D HA -0.027 4.613 4.640 -0.000 0.000 0.248 44 D C 1.083 177.413 176.300 0.050 0.000 1.174 44 D CA 0.048 54.062 54.000 0.023 0.000 0.883 44 D CB 1.008 41.808 40.800 0.000 0.000 1.149 44 D HN 0.650 nan 8.370 nan 0.000 0.488 45 I N 4.684 125.300 120.570 0.076 0.000 2.530 45 I HA -0.222 3.947 4.170 -0.000 0.000 0.257 45 I C 1.475 177.633 176.117 0.068 0.000 1.179 45 I CA 0.902 62.254 61.300 0.086 0.000 1.440 45 I CB 0.144 38.206 38.000 0.103 0.000 1.087 45 I HN 0.285 nan 8.210 nan 0.000 0.440 46 V N 0.221 120.167 119.914 0.053 0.000 2.502 46 V HA -0.068 4.052 4.120 -0.000 0.000 0.234 46 V C 2.341 178.458 176.094 0.039 0.000 1.072 46 V CA 1.367 63.695 62.300 0.046 0.000 1.094 46 V CB -0.476 31.368 31.823 0.035 0.000 0.761 46 V HN 0.504 nan 8.190 nan 0.000 0.489 47 S N 0.452 116.169 115.700 0.028 0.000 2.561 47 S HA 0.120 4.590 4.470 -0.000 0.000 0.225 47 S C 1.747 176.371 174.600 0.040 0.000 0.977 47 S CA 0.982 59.197 58.200 0.024 0.000 0.926 47 S CB 0.099 63.305 63.200 0.011 0.000 0.769 47 S HN 1.324 nan 8.310 nan 0.000 0.533 48 G N 1.193 110.024 108.800 0.052 0.000 2.196 48 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.268 48 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.268 48 G C 0.051 175.020 174.900 0.114 0.000 0.975 48 G CA 0.645 45.800 45.100 0.091 0.000 0.648 48 G HN 0.609 nan 8.290 nan 0.000 0.538 49 K N 1.061 121.491 120.400 0.051 0.000 2.270 49 K HA 0.358 4.678 4.320 -0.000 0.000 0.276 49 K C -2.429 174.101 176.600 -0.117 0.000 1.023 49 K CA -1.747 54.555 56.287 0.025 0.000 0.955 49 K CB 0.733 33.239 32.500 0.011 0.000 0.975 49 K HN 0.005 nan 8.250 nan 0.000 0.471 50 P HA -0.079 nan 4.420 nan 0.000 0.263 50 P C -0.247 176.842 177.300 -0.351 0.000 1.195 50 P CA 0.222 63.050 63.100 -0.454 0.000 0.762 50 P CB 0.492 31.689 31.700 -0.839 0.000 0.799 51 L N 3.651 124.668 121.223 -0.343 0.000 2.515 51 L HA 0.390 4.730 4.340 -0.000 0.000 0.202 51 L C 0.196 176.453 176.870 -1.021 0.000 1.056 51 L CA 1.293 55.800 54.840 -0.554 0.000 0.847 51 L CB -0.188 41.701 42.059 -0.283 0.000 1.131 51 L HN 0.258 nan 8.230 nan 0.000 0.484 52 F N -1.565 118.179 119.950 -0.343 0.000 2.613 52 F HA 0.522 5.048 4.527 -0.000 0.000 0.310 52 F C 0.237 175.956 175.800 -0.135 0.000 1.085 52 F CA -1.123 56.598 58.000 -0.465 0.000 0.945 52 F CB 1.517 39.738 39.000 -1.300 0.000 1.298 52 F HN -0.235 nan 8.300 nan 0.000 0.455 53 T N -2.667 111.975 114.554 0.147 0.000 2.945 53 T HA 0.355 4.705 4.350 -0.000 0.000 0.286 53 T C 0.962 175.952 174.700 0.483 0.000 1.025 53 T CA -0.008 62.240 62.100 0.248 0.000 1.039 53 T CB 1.567 70.435 68.868 0.000 0.000 1.068 53 T HN 0.721 nan 8.240 nan 0.000 0.497 54 S N 0.883 116.905 115.700 0.537 0.000 2.442 54 S HA -0.108 4.362 4.470 -0.000 0.000 0.236 54 S C 1.548 176.354 174.600 0.343 0.000 1.007 54 S CA 0.451 58.988 58.200 0.561 0.000 0.965 54 S CB -0.610 62.898 63.200 0.514 0.000 0.773 54 S HN 0.791 nan 8.310 nan 0.000 0.504 55 K N 1.265 121.790 120.400 0.209 0.000 2.155 55 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 55 K C 1.016 177.718 176.600 0.170 0.000 1.052 55 K CA 1.299 57.656 56.287 0.117 0.000 0.948 55 K CB -0.199 32.277 32.500 -0.040 0.000 0.728 55 K HN 0.505 nan 8.250 nan 0.000 0.448 56 D N 1.153 121.707 120.400 0.255 0.000 2.340 56 D HA -0.027 4.613 4.640 -0.000 0.000 0.220 56 D C 0.396 176.961 176.300 0.442 0.000 1.039 56 D CA 0.301 54.490 54.000 0.315 0.000 0.866 56 D CB 0.320 41.304 40.800 0.306 0.000 0.913 56 D HN 0.129 nan 8.370 nan 0.000 0.523 57 K N 0.731 121.354 120.400 0.371 0.000 2.202 57 K HA 0.282 4.602 4.320 -0.000 0.000 0.264 57 K C -0.463 176.180 176.600 0.071 0.000 1.010 57 K CA -0.240 55.994 56.287 -0.090 0.000 0.940 57 K CB 0.605 32.960 32.500 -0.242 0.000 0.983 57 K HN -0.152 nan 8.250 nan 0.000 0.475 58 F N -0.742 119.073 119.950 -0.225 0.000 2.869 58 F HA 0.412 4.939 4.527 -0.001 0.000 0.325 58 F C -1.177 174.559 175.800 -0.106 0.000 1.184 58 F CA -1.292 56.645 58.000 -0.105 0.000 0.951 58 F CB 0.862 39.838 39.000 -0.040 0.000 1.421 58 F HN 0.262 nan 8.300 nan 0.000 0.501 59 D N 1.918 122.411 120.400 0.155 0.000 2.443 59 D HA 0.321 4.960 4.640 -0.000 0.000 0.221 59 D C -0.358 176.029 176.300 0.145 0.000 1.097 59 D CA 0.174 54.209 54.000 0.057 0.000 0.865 59 D CB 1.564 42.415 40.800 0.084 0.000 1.034 59 D HN 0.729 nan 8.370 nan 0.000 0.511 60 S N 1.873 117.576 115.700 0.004 0.000 2.745 60 S HA 0.337 4.807 4.470 -0.000 0.000 0.292 60 S C 0.570 175.240 174.600 0.117 0.000 1.127 60 S CA -0.651 57.602 58.200 0.090 0.000 1.007 60 S CB 2.131 65.321 63.200 -0.016 0.000 1.165 60 S HN 0.336 nan 8.310 nan 0.000 0.544 61 Q N -0.418 119.442 119.800 0.101 0.000 2.135 61 Q HA 0.174 4.514 4.340 -0.000 0.000 0.222 61 Q C 1.211 177.236 176.000 0.042 0.000 0.808 61 Q CA -0.081 55.803 55.803 0.134 0.000 1.049 61 Q CB 0.297 29.113 28.738 0.130 0.000 1.168 61 Q HN 0.904 nan 8.270 nan 0.000 0.483 62 C N -2.592 116.651 119.300 -0.095 0.000 2.514 62 C HA 0.418 4.878 4.460 -0.000 0.000 0.271 62 C C 1.560 176.048 174.990 -0.836 0.000 1.399 62 C CA 0.451 59.344 59.018 -0.207 0.000 1.765 62 C CB -0.697 27.064 27.740 0.036 0.000 1.893 62 C HN 0.597 nan 8.230 nan 0.000 0.531 63 G N -1.763 106.311 108.800 -1.210 0.000 2.131 63 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.223 63 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.223 63 G C -0.322 173.788 174.900 -1.315 0.000 0.990 63 G CA 0.171 43.888 45.100 -2.305 0.000 0.671 63 G HN 0.612 nan 8.290 nan 0.000 0.521 64 W N -1.134 119.958 121.300 -0.346 0.000 3.083 64 W HA 0.447 5.107 4.660 -0.000 0.000 0.333 64 W C -2.502 173.950 176.519 -0.112 0.000 1.217 64 W CA -2.410 54.857 57.345 -0.129 0.000 1.170 64 W CB 0.867 30.246 29.460 -0.136 0.000 1.437 64 W HN -0.077 nan 8.180 nan 0.000 0.557 65 P HA 0.009 nan 4.420 nan 0.000 0.262 65 P C -0.461 176.586 177.300 -0.422 0.000 1.182 65 P CA 0.963 63.941 63.100 -0.202 0.000 0.761 65 P CB 0.513 32.169 31.700 -0.074 0.000 0.795 66 S N 2.906 118.061 115.700 -0.908 0.000 2.647 66 S HA 0.641 5.111 4.470 -0.000 0.000 0.300 66 S C -0.814 173.059 174.600 -1.212 0.000 1.129 66 S CA -0.339 57.309 58.200 -0.919 0.000 1.029 66 S CB 0.299 62.862 63.200 -1.062 0.000 1.007 66 S HN 0.161 nan 8.310 nan 0.000 0.484 67 F N 0.459 120.346 119.950 -0.105 0.000 2.598 67 F HA 0.488 5.015 4.527 -0.000 0.000 0.327 67 F C 1.790 177.945 175.800 0.592 0.000 1.057 67 F CA -1.070 57.070 58.000 0.234 0.000 0.957 67 F CB 0.959 39.996 39.000 0.062 0.000 1.278 67 F HN 0.549 nan 8.300 nan 0.000 0.484 68 T N -2.415 112.539 114.554 0.667 0.000 3.009 68 T HA 0.167 4.517 4.350 -0.000 0.000 0.258 68 T C 0.145 175.091 174.700 0.410 0.000 1.063 68 T CA 0.456 62.829 62.100 0.454 0.000 1.139 68 T CB -0.177 68.814 68.868 0.205 0.000 0.890 68 T HN 0.626 nan 8.240 nan 0.000 0.471 69 K N 0.617 121.162 120.400 0.243 0.000 2.536 69 K HA 0.736 5.056 4.320 -0.000 0.000 0.269 69 K C -3.483 172.985 176.600 -0.221 0.000 0.965 69 K CA -2.155 54.110 56.287 -0.038 0.000 0.860 69 K CB 1.996 34.511 32.500 0.026 0.000 1.423 69 K HN -0.129 nan 8.250 nan 0.000 0.438 70 P HA 0.449 nan 4.420 nan 0.000 0.336 70 P C -0.652 176.374 177.300 -0.457 0.000 1.288 70 P CA -0.821 61.860 63.100 -0.699 0.000 0.766 70 P CB 0.707 31.907 31.700 -0.834 0.000 1.461 71 I N -0.729 119.531 120.570 -0.516 0.000 2.707 71 I HA 0.182 4.352 4.170 -0.000 0.000 0.309 71 I C 0.225 176.229 176.117 -0.189 0.000 1.001 71 I CA -1.067 60.059 61.300 -0.290 0.000 1.129 71 I CB 0.890 38.714 38.000 -0.294 0.000 1.308 71 I HN 0.381 nan 8.210 nan 0.000 0.466 72 E N 3.855 124.007 120.200 -0.080 0.000 3.359 72 E HA -0.161 4.188 4.350 -0.000 0.000 0.219 72 E C -0.639 175.931 176.600 -0.049 0.000 1.052 72 E CA 0.292 56.670 56.400 -0.036 0.000 0.906 72 E CB -0.869 28.845 29.700 0.023 0.000 0.939 72 E HN 0.390 nan 8.360 nan 0.000 0.543 73 E N 1.003 121.165 120.200 -0.062 0.000 2.238 73 E HA -0.273 4.077 4.350 -0.000 0.000 0.219 73 E C 0.424 176.984 176.600 -0.065 0.000 1.275 73 E CA 1.239 57.607 56.400 -0.053 0.000 0.714 73 E CB -0.883 28.800 29.700 -0.028 0.000 1.154 73 E HN 0.635 nan 8.360 nan 0.000 0.363 74 E N -0.832 119.300 120.200 -0.113 0.000 2.485 74 E HA 0.181 4.530 4.350 -0.000 0.000 0.213 74 E C -0.457 176.051 176.600 -0.154 0.000 0.923 74 E CA 0.246 56.572 56.400 -0.124 0.000 1.054 74 E CB 1.069 30.676 29.700 -0.154 0.000 1.077 74 E HN 0.116 nan 8.360 nan 0.000 0.509 75 V N 2.153 121.957 119.914 -0.183 0.000 2.448 75 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 75 V C -0.424 175.637 176.094 -0.055 0.000 1.025 75 V CA -0.736 61.470 62.300 -0.157 0.000 0.859 75 V CB 1.679 33.322 31.823 -0.300 0.000 0.988 75 V HN 0.064 nan 8.190 nan 0.000 0.431 76 E N 3.939 124.129 120.200 -0.017 0.000 2.207 76 E HA 0.533 4.883 4.350 -0.000 0.000 0.270 76 E C -1.058 175.561 176.600 0.031 0.000 0.927 76 E CA -0.818 55.586 56.400 0.007 0.000 0.799 76 E CB 2.264 31.960 29.700 -0.007 0.000 1.172 76 E HN 0.717 nan 8.360 nan 0.000 0.404 77 E N 2.344 122.564 120.200 0.033 0.000 2.195 77 E HA 0.466 4.816 4.350 -0.000 0.000 0.271 77 E C -0.757 175.841 176.600 -0.003 0.000 0.923 77 E CA -0.925 55.485 56.400 0.016 0.000 0.790 77 E CB 2.159 31.869 29.700 0.017 0.000 1.155 77 E HN 0.513 nan 8.360 nan 0.000 0.402 78 K N 0.998 121.390 120.400 -0.014 0.000 2.527 78 K HA 0.413 4.733 4.320 -0.000 0.000 0.260 78 K C -0.828 175.765 176.600 -0.012 0.000 0.937 78 K CA -1.082 55.198 56.287 -0.012 0.000 0.826 78 K CB 1.507 34.002 32.500 -0.009 0.000 1.359 78 K HN 0.321 nan 8.250 nan 0.000 0.434 79 L N 1.886 123.102 121.223 -0.012 0.000 2.543 79 L HA 0.147 4.487 4.340 -0.000 0.000 0.285 79 L C -0.731 176.137 176.870 -0.003 0.000 1.236 79 L CA 1.226 56.060 54.840 -0.011 0.000 0.871 79 L CB 0.311 42.363 42.059 -0.012 0.000 1.121 79 L HN 0.854 nan 8.230 nan 0.000 0.501 80 D N 1.821 122.224 120.400 0.006 0.000 2.346 80 D HA 0.197 4.836 4.640 -0.000 0.000 0.255 80 D C 0.485 176.785 176.300 -0.001 0.000 1.276 80 D CA 0.187 54.195 54.000 0.014 0.000 0.941 80 D CB 0.928 41.777 40.800 0.082 0.000 1.199 80 D HN 0.663 nan 8.370 nan 0.000 0.537 81 T N -0.462 114.082 114.554 -0.017 0.000 3.129 81 T HA 0.117 4.467 4.350 -0.000 0.000 0.251 81 T C 0.993 175.676 174.700 -0.029 0.000 1.117 81 T CA -0.139 61.951 62.100 -0.016 0.000 1.034 81 T CB -0.335 68.523 68.868 -0.016 0.000 0.968 81 T HN 0.272 nan 8.240 nan 0.000 0.526 82 S N 1.165 116.828 115.700 -0.063 0.000 2.580 82 S HA 0.100 4.570 4.470 -0.000 0.000 0.266 82 S C 0.147 174.708 174.600 -0.066 0.000 1.354 82 S CA -0.141 57.971 58.200 -0.147 0.000 1.008 82 S CB -0.449 62.572 63.200 -0.298 0.000 0.898 82 S HN 0.696 nan 8.310 nan 0.000 0.555 83 H N -0.017 119.044 119.070 -0.014 0.000 2.791 83 H HA -0.133 4.423 4.556 -0.000 0.000 0.302 83 H C 1.289 176.609 175.328 -0.012 0.000 1.198 83 H CA 0.662 56.702 56.048 -0.014 0.000 1.145 83 H CB -1.919 27.831 29.762 -0.019 0.000 1.385 83 H HN 1.495 nan 8.280 nan 0.000 0.409 84 G N -0.931 107.918 108.800 0.081 0.000 2.212 84 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.267 84 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.267 84 G C 0.291 175.215 174.900 0.041 0.000 1.002 84 G CA 1.205 46.334 45.100 0.048 0.000 0.729 84 G HN 0.503 nan 8.290 nan 0.000 0.517 85 M N -1.349 118.280 119.600 0.047 0.000 2.852 85 M HA 0.742 5.222 4.480 -0.000 0.000 0.301 85 M C -0.012 176.298 176.300 0.017 0.000 1.229 85 M CA -0.889 54.430 55.300 0.032 0.000 0.832 85 M CB 1.972 34.593 32.600 0.035 0.000 1.726 85 M HN -0.051 nan 8.290 nan 0.000 0.497 86 I N 1.136 121.713 120.570 0.012 0.000 2.517 86 I HA 0.381 4.551 4.170 -0.000 0.000 0.280 86 I C -0.783 175.330 176.117 -0.006 0.000 1.061 86 I CA -0.277 61.024 61.300 0.002 0.000 1.091 86 I CB 1.056 39.059 38.000 0.004 0.000 1.205 86 I HN 0.646 nan 8.210 nan 0.000 0.459 87 R N 2.826 123.313 120.500 -0.022 0.000 3.018 87 R HA 0.748 5.088 4.340 -0.000 0.000 0.243 87 R C -0.810 175.462 176.300 -0.048 0.000 1.315 87 R CA -1.006 55.057 56.100 -0.062 0.000 1.039 87 R CB 1.826 32.047 30.300 -0.132 0.000 1.315 87 R HN 0.209 nan 8.270 nan 0.000 0.492 88 T N 1.088 115.582 114.554 -0.099 0.000 2.912 88 T HA 0.143 4.493 4.350 -0.000 0.000 0.326 88 T C -0.632 174.047 174.700 -0.035 0.000 1.080 88 T CA -0.577 61.475 62.100 -0.080 0.000 1.000 88 T CB 0.932 69.709 68.868 -0.152 0.000 1.008 88 T HN 0.435 nan 8.240 nan 0.000 0.473 89 E N 2.718 122.939 120.200 0.036 0.000 2.390 89 E HA 0.380 4.729 4.350 -0.000 0.000 0.261 89 E C -0.951 175.580 176.600 -0.115 0.000 1.076 89 E CA -0.430 55.917 56.400 -0.088 0.000 0.905 89 E CB 0.773 30.450 29.700 -0.039 0.000 0.984 89 E HN 0.259 nan 8.360 nan 0.000 0.427 90 V N 4.478 124.287 119.914 -0.175 0.000 2.487 90 V HA 0.457 4.577 4.120 -0.000 0.000 0.298 90 V C -0.246 175.799 176.094 -0.081 0.000 1.028 90 V CA -0.573 61.693 62.300 -0.057 0.000 0.860 90 V CB 1.565 33.421 31.823 0.055 0.000 0.991 90 V HN 0.685 nan 8.190 nan 0.000 0.427 91 R N 2.179 122.664 120.500 -0.025 0.000 2.837 91 R HA 0.684 5.024 4.340 -0.000 0.000 0.271 91 R C -0.509 175.776 176.300 -0.026 0.000 0.993 91 R CA -0.717 55.365 56.100 -0.030 0.000 0.931 91 R CB 2.251 32.547 30.300 -0.007 0.000 1.206 91 R HN 0.748 nan 8.270 nan 0.000 0.474 92 S N 0.344 116.024 115.700 -0.033 0.000 2.537 92 S HA 0.209 4.679 4.470 -0.000 0.000 0.275 92 S C 0.849 175.427 174.600 -0.037 0.000 1.272 92 S CA -0.837 57.335 58.200 -0.047 0.000 1.050 92 S CB 2.176 65.350 63.200 -0.043 0.000 0.961 92 S HN 0.771 nan 8.310 nan 0.000 0.496 93 R N 1.773 122.246 120.500 -0.044 0.000 2.066 93 R HA -0.093 4.246 4.340 -0.000 0.000 0.232 93 R C 1.627 177.912 176.300 -0.025 0.000 1.131 93 R CA 2.005 58.086 56.100 -0.032 0.000 0.955 93 R CB -0.985 29.294 30.300 -0.034 0.000 0.851 93 R HN 0.815 nan 8.270 nan 0.000 0.432 94 T N 0.232 114.771 114.554 -0.026 0.000 2.698 94 T HA -0.015 4.335 4.350 -0.000 0.000 0.260 94 T C 1.626 176.316 174.700 -0.016 0.000 1.044 94 T CA 1.369 63.458 62.100 -0.018 0.000 1.149 94 T CB -0.174 68.685 68.868 -0.014 0.000 0.864 94 T HN 0.413 nan 8.240 nan 0.000 0.419 95 A N 0.668 123.479 122.820 -0.015 0.000 2.275 95 A HA 0.289 4.609 4.320 -0.000 0.000 0.212 95 A C 0.796 178.373 177.584 -0.012 0.000 1.201 95 A CA 0.515 52.546 52.037 -0.010 0.000 0.843 95 A CB -0.548 18.450 19.000 -0.002 0.000 0.873 95 A HN 0.528 nan 8.150 nan 0.000 0.492 96 D N 0.451 120.842 120.400 -0.016 0.000 2.704 96 D HA -0.149 4.491 4.640 -0.000 0.000 0.232 96 D C 0.024 176.316 176.300 -0.013 0.000 1.183 96 D CA 0.858 54.849 54.000 -0.015 0.000 0.647 96 D CB -1.230 39.561 40.800 -0.015 0.000 1.013 96 D HN 0.505 nan 8.370 nan 0.000 0.415 97 S N 0.313 116.006 115.700 -0.012 0.000 2.525 97 S HA 0.427 4.896 4.470 -0.000 0.000 0.290 97 S C -0.049 174.552 174.600 0.002 0.000 1.152 97 S CA -1.058 57.137 58.200 -0.008 0.000 1.072 97 S CB 1.587 64.781 63.200 -0.010 0.000 1.027 97 S HN 0.425 nan 8.310 nan 0.000 0.500 98 H N 1.761 120.789 119.070 -0.070 0.000 2.886 98 H HA 0.299 4.855 4.556 -0.001 0.000 0.329 98 H C 0.200 175.487 175.328 -0.069 0.000 1.044 98 H CA -0.073 55.923 56.048 -0.086 0.000 1.456 98 H CB 0.201 29.902 29.762 -0.102 0.000 1.464 98 H HN 0.668 nan 8.280 nan 0.000 0.573 99 L N 3.533 124.339 121.223 -0.694 0.000 2.435 99 L HA 0.424 4.764 4.340 -0.000 0.000 0.195 99 L C 1.400 177.846 176.870 -0.707 0.000 1.072 99 L CA 0.581 55.131 54.840 -0.483 0.000 0.833 99 L CB 0.016 41.994 42.059 -0.136 0.000 1.081 99 L HN 0.853 nan 8.230 nan 0.000 0.485 100 G N -1.921 106.381 108.800 -0.830 0.000 2.566 100 G HA2 0.226 4.186 3.960 -0.000 0.000 0.138 100 G HA3 0.226 4.186 3.960 -0.000 0.000 0.138 100 G C -1.442 173.049 174.900 -0.682 0.000 1.133 100 G CA -0.637 44.101 45.100 -0.603 0.000 1.037 100 G HN 0.064 nan 8.290 nan 0.000 0.491 101 H N -1.175 117.810 119.070 -0.142 0.000 2.985 101 H HA 0.611 5.166 4.556 -0.000 0.000 0.360 101 H C -0.928 174.110 175.328 -0.484 0.000 1.221 101 H CA -0.313 55.547 56.048 -0.314 0.000 1.121 101 H CB 2.037 31.531 29.762 -0.447 0.000 1.854 101 H HN 0.565 nan 8.280 nan 0.000 0.551 102 V N 0.524 120.094 119.914 -0.574 0.000 2.630 102 V HA 0.552 4.672 4.120 -0.000 0.000 0.305 102 V C -0.574 175.031 176.094 -0.815 0.000 1.046 102 V CA -0.741 61.159 62.300 -0.666 0.000 0.934 102 V CB 1.144 32.532 31.823 -0.726 0.000 1.003 102 V HN 0.443 nan 8.190 nan 0.000 0.451 103 F N 0.551 120.437 119.950 -0.107 0.000 2.603 103 F HA 0.525 5.051 4.527 -0.000 0.000 0.317 103 F C 0.839 176.624 175.800 -0.024 0.000 1.066 103 F CA -0.874 57.102 58.000 -0.039 0.000 0.941 103 F CB 2.072 41.072 39.000 0.000 0.000 1.291 103 F HN 0.343 nan 8.300 nan 0.000 0.472 104 N N 1.431 120.238 118.700 0.179 0.000 2.451 104 N HA 0.065 4.804 4.740 -0.000 0.000 0.264 104 N C -0.494 175.078 175.510 0.104 0.000 1.167 104 N CA 0.236 53.348 53.050 0.103 0.000 0.898 104 N CB -0.075 38.449 38.487 0.062 0.000 1.176 104 N HN 0.586 nan 8.380 nan 0.000 0.507 105 D N -1.878 118.604 120.400 0.136 0.000 2.650 105 D HA 0.124 4.764 4.640 -0.000 0.000 0.265 105 D C 0.815 177.169 176.300 0.090 0.000 1.339 105 D CA -0.549 53.506 54.000 0.092 0.000 0.816 105 D CB -0.346 40.499 40.800 0.074 0.000 1.091 105 D HN -0.010 nan 8.370 nan 0.000 0.483 106 G N 1.429 110.284 108.800 0.091 0.000 2.616 106 G HA2 0.363 4.323 3.960 -0.000 0.000 0.268 106 G HA3 0.363 4.323 3.960 -0.000 0.000 0.268 106 G C -1.200 173.626 174.900 -0.123 0.000 1.213 106 G CA -0.928 44.186 45.100 0.023 0.000 0.926 106 G HN -0.001 nan 8.290 nan 0.000 0.523 107 P HA 0.103 nan 4.420 nan 0.000 0.228 107 P C 1.200 178.373 177.300 -0.212 0.000 1.166 107 P CA 0.485 63.401 63.100 -0.305 0.000 0.812 107 P CB 0.237 31.639 31.700 -0.496 0.000 0.857 108 G N 1.846 110.517 108.800 -0.215 0.000 2.716 108 G HA2 0.093 4.053 3.960 -0.000 0.000 0.251 108 G HA3 0.093 4.053 3.960 -0.000 0.000 0.251 108 G C -1.475 173.401 174.900 -0.040 0.000 1.224 108 G CA -0.605 44.438 45.100 -0.095 0.000 0.891 108 G HN 0.030 nan 8.290 nan 0.000 0.561 109 P HA -0.137 nan 4.420 nan 0.000 0.214 109 P C 1.470 178.777 177.300 0.012 0.000 1.163 109 P CA 1.674 64.774 63.100 -0.000 0.000 0.883 109 P CB -0.055 31.649 31.700 0.007 0.000 0.788 110 N N -1.263 117.454 118.700 0.028 0.000 2.520 110 N HA 0.036 4.775 4.740 -0.000 0.000 0.185 110 N C 1.052 176.589 175.510 0.045 0.000 1.068 110 N CA 0.976 54.052 53.050 0.043 0.000 0.911 110 N CB -1.269 37.259 38.487 0.068 0.000 0.961 110 N HN 0.136 nan 8.380 nan 0.000 0.446 111 G N -0.092 108.726 108.800 0.031 0.000 2.314 111 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.292 111 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.292 111 G C -0.544 174.395 174.900 0.064 0.000 1.059 111 G CA 0.152 45.269 45.100 0.028 0.000 0.982 111 G HN 0.349 nan 8.290 nan 0.000 0.505 112 L N -0.864 120.422 121.223 0.104 0.000 2.334 112 L HA 0.667 5.007 4.340 -0.000 0.000 0.276 112 L C 0.791 177.814 176.870 0.256 0.000 1.014 112 L CA -1.059 53.873 54.840 0.153 0.000 0.815 112 L CB 2.060 44.243 42.059 0.207 0.000 1.268 112 L HN 0.234 nan 8.230 nan 0.000 0.428 113 R N 2.442 123.108 120.500 0.277 0.000 2.363 113 R HA 0.275 4.615 4.340 -0.000 0.000 0.297 113 R C -1.500 175.020 176.300 0.367 0.000 1.208 113 R CA -0.610 55.765 56.100 0.459 0.000 1.121 113 R CB 0.436 31.010 30.300 0.455 0.000 1.124 113 R HN 0.429 nan 8.270 nan 0.000 0.561 114 Y N 2.795 123.288 120.300 0.322 0.000 2.674 114 Y HA 0.029 4.579 4.550 -0.001 0.000 0.354 114 Y C 0.519 176.502 175.900 0.137 0.000 1.089 114 Y CA 0.113 58.347 58.100 0.223 0.000 1.444 114 Y CB 0.569 39.195 38.460 0.278 0.000 1.187 114 Y HN 0.462 nan 8.280 nan 0.000 0.523 115 C N 7.421 126.853 119.300 0.220 0.000 2.192 115 C HA 0.582 5.042 4.460 -0.000 0.000 0.337 115 C C -0.123 174.863 174.990 -0.007 0.000 1.103 115 C CA -0.907 58.190 59.018 0.131 0.000 1.581 115 C CB -2.509 25.379 27.740 0.247 0.000 2.070 115 C HN 0.605 nan 8.230 nan 0.000 0.485 116 I N 5.700 126.243 120.570 -0.045 0.000 2.607 116 I HA 0.386 4.556 4.170 -0.000 0.000 0.305 116 I C 0.376 176.452 176.117 -0.069 0.000 0.995 116 I CA -0.063 61.169 61.300 -0.115 0.000 1.148 116 I CB 0.892 38.771 38.000 -0.201 0.000 1.323 116 I HN 0.516 nan 8.210 nan 0.000 0.461 117 N N 2.580 121.221 118.700 -0.098 0.000 2.520 117 N HA 0.113 4.853 4.740 -0.000 0.000 0.273 117 N C 0.680 176.267 175.510 0.128 0.000 1.155 117 N CA -0.002 53.058 53.050 0.016 0.000 0.967 117 N CB 1.381 39.857 38.487 -0.018 0.000 1.092 117 N HN 0.560 nan 8.380 nan 0.000 0.457 118 S N 1.621 117.444 115.700 0.205 0.000 2.382 118 S HA -0.141 4.328 4.470 -0.000 0.000 0.228 118 S C 1.849 176.524 174.600 0.125 0.000 1.027 118 S CA 1.024 59.340 58.200 0.194 0.000 0.991 118 S CB -0.068 63.146 63.200 0.024 0.000 0.823 118 S HN 0.757 nan 8.310 nan 0.000 0.469 119 A N 0.771 123.649 122.820 0.096 0.000 2.225 119 A HA 0.266 4.586 4.320 -0.000 0.000 0.215 119 A C 1.774 179.414 177.584 0.095 0.000 1.164 119 A CA 1.278 53.364 52.037 0.081 0.000 0.710 119 A CB -0.486 18.566 19.000 0.087 0.000 0.780 119 A HN 0.495 nan 8.150 nan 0.000 0.473 120 A N -0.942 121.941 122.820 0.105 0.000 2.535 120 A HA 0.619 4.939 4.320 -0.000 0.000 0.273 120 A C 0.200 177.870 177.584 0.143 0.000 1.267 120 A CA -0.214 51.877 52.037 0.090 0.000 0.940 120 A CB 0.002 19.019 19.000 0.028 0.000 1.101 120 A HN 0.343 nan 8.150 nan 0.000 0.521 121 L N -0.745 120.617 121.223 0.231 0.000 2.388 121 L HA 0.595 4.934 4.340 -0.000 0.000 0.264 121 L C -0.151 176.961 176.870 0.403 0.000 0.998 121 L CA -0.933 54.103 54.840 0.326 0.000 0.817 121 L CB 2.000 44.337 42.059 0.463 0.000 1.338 121 L HN 0.070 nan 8.230 nan 0.000 0.414 122 R N 1.959 122.624 120.500 0.274 0.000 2.388 122 R HA 0.366 4.706 4.340 -0.000 0.000 0.314 122 R C -1.499 174.847 176.300 0.076 0.000 0.959 122 R CA -0.567 55.663 56.100 0.216 0.000 0.851 122 R CB 1.429 31.790 30.300 0.101 0.000 1.168 122 R HN 0.490 nan 8.270 nan 0.000 0.472 123 F N 4.691 124.562 119.950 -0.133 0.000 2.399 123 F HA 0.340 4.867 4.527 -0.000 0.000 0.342 123 F C -0.788 174.797 175.800 -0.358 0.000 1.106 123 F CA -0.212 57.443 58.000 -0.576 0.000 1.196 123 F CB 1.011 39.401 39.000 -1.016 0.000 1.163 123 F HN 0.123 nan 8.300 nan 0.000 0.547 124 V N 7.242 126.281 119.914 -1.457 0.000 2.409 124 V HA 0.327 4.446 4.120 -0.000 0.000 0.290 124 V C -2.296 172.924 176.094 -1.457 0.000 1.017 124 V CA -1.947 59.696 62.300 -1.095 0.000 0.841 124 V CB 1.373 32.807 31.823 -0.648 0.000 1.003 124 V HN 0.673 nan 8.190 nan 0.000 0.426 125 P HA 0.098 nan 4.420 nan 0.000 0.268 125 P C 0.820 177.755 177.300 -0.607 0.000 1.208 125 P CA -0.116 62.575 63.100 -0.681 0.000 0.777 125 P CB 0.927 32.358 31.700 -0.449 0.000 0.875 126 K N 2.265 122.413 120.400 -0.419 0.000 2.063 126 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 126 K C 1.649 178.062 176.600 -0.311 0.000 1.048 126 K CA 1.421 57.428 56.287 -0.467 0.000 0.928 126 K CB -0.396 31.875 32.500 -0.382 0.000 0.713 126 K HN 0.666 nan 8.250 nan 0.000 0.442 127 H N -0.871 118.104 119.070 -0.159 0.000 2.568 127 H HA 0.044 4.600 4.556 -0.000 0.000 0.275 127 H C 0.565 175.839 175.328 -0.091 0.000 1.028 127 H CA 0.608 56.596 56.048 -0.100 0.000 1.173 127 H CB 0.204 29.932 29.762 -0.056 0.000 1.335 127 H HN 0.155 nan 8.280 nan 0.000 0.614 128 K N 0.330 120.467 120.400 -0.438 0.000 2.477 128 K HA 0.226 4.546 4.320 -0.000 0.000 0.208 128 K C 1.800 178.296 176.600 -0.174 0.000 1.117 128 K CA -0.186 55.928 56.287 -0.290 0.000 1.039 128 K CB 0.841 33.117 32.500 -0.373 0.000 0.937 128 K HN 0.144 nan 8.250 nan 0.000 0.570 129 L N 1.170 122.282 121.223 -0.185 0.000 2.012 129 L HA -0.202 4.137 4.340 -0.000 0.000 0.210 129 L C 2.466 179.348 176.870 0.019 0.000 1.073 129 L CA 1.591 56.399 54.840 -0.054 0.000 0.748 129 L CB -0.315 41.665 42.059 -0.132 0.000 0.891 129 L HN 0.151 nan 8.230 nan 0.000 0.431 130 K N 0.216 120.601 120.400 -0.025 0.000 2.097 130 K HA -0.182 4.137 4.320 -0.000 0.000 0.205 130 K C 1.927 178.503 176.600 -0.039 0.000 1.050 130 K CA 1.348 57.624 56.287 -0.017 0.000 0.938 130 K CB 0.104 32.596 32.500 -0.013 0.000 0.718 130 K HN 0.350 nan 8.250 nan 0.000 0.442 131 E N 0.353 120.527 120.200 -0.043 0.000 2.017 131 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 131 E C 1.920 178.474 176.600 -0.077 0.000 0.997 131 E CA 1.034 57.405 56.400 -0.048 0.000 0.804 131 E CB -0.022 29.656 29.700 -0.037 0.000 0.757 131 E HN 0.252 nan 8.360 nan 0.000 0.448 132 E N -0.460 119.693 120.200 -0.079 0.000 2.209 132 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 132 E C 1.327 177.720 176.600 -0.345 0.000 0.993 132 E CA 1.215 57.537 56.400 -0.130 0.000 0.819 132 E CB 0.056 29.767 29.700 0.019 0.000 0.745 132 E HN 0.480 nan 8.360 nan 0.000 0.477 133 G N -0.146 108.451 108.800 -0.338 0.000 2.151 133 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.140 133 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.140 133 G C 0.017 174.661 174.900 -0.426 0.000 1.020 133 G CA -0.186 44.676 45.100 -0.397 0.000 0.688 133 G HN 0.240 nan 8.290 nan 0.000 0.500 134 Y N 0.630 120.948 120.300 0.030 0.000 2.801 134 Y HA 0.421 4.971 4.550 -0.001 0.000 0.318 134 Y C 1.663 177.645 175.900 0.137 0.000 1.073 134 Y CA 0.152 58.341 58.100 0.148 0.000 1.360 134 Y CB 0.508 38.998 38.460 0.049 0.000 1.220 134 Y HN 0.394 nan 8.280 nan 0.000 0.536 135 E N 0.335 120.615 120.200 0.133 0.000 2.153 135 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 135 E C 1.628 178.278 176.600 0.083 0.000 0.988 135 E CA 1.306 57.755 56.400 0.082 0.000 0.811 135 E CB 0.207 29.925 29.700 0.029 0.000 0.746 135 E HN 0.429 nan 8.360 nan 0.000 0.466 136 S N -0.265 115.455 115.700 0.033 0.000 2.440 136 S HA -0.163 4.306 4.470 -0.000 0.000 0.238 136 S C 0.846 175.285 174.600 -0.268 0.000 1.010 136 S CA 1.070 59.182 58.200 -0.147 0.000 0.972 136 S CB -0.166 62.823 63.200 -0.351 0.000 0.774 136 S HN 0.414 nan 8.310 nan 0.000 0.501 137 Y N -0.670 119.639 120.300 0.015 0.000 2.445 137 Y HA 0.405 4.955 4.550 -0.000 0.000 0.247 137 Y C 1.459 177.272 175.900 -0.145 0.000 1.129 137 Y CA -0.740 57.253 58.100 -0.179 0.000 1.251 137 Y CB -0.198 38.245 38.460 -0.028 0.000 1.176 137 Y HN 0.108 nan 8.280 nan 0.000 0.522 138 L N 1.170 122.468 121.223 0.125 0.000 2.450 138 L HA -0.216 4.124 4.340 -0.000 0.000 0.225 138 L C 2.118 179.124 176.870 0.227 0.000 1.145 138 L CA 1.947 56.860 54.840 0.122 0.000 0.801 138 L CB -0.772 41.323 42.059 0.060 0.000 0.924 138 L HN 0.499 nan 8.230 nan 0.000 0.447 139 H N -3.363 115.859 119.070 0.254 0.000 2.482 139 H HA 0.066 4.621 4.556 -0.000 0.000 0.286 139 H C 1.704 177.142 175.328 0.183 0.000 1.017 139 H CA 0.617 56.773 56.048 0.181 0.000 1.322 139 H CB -0.859 28.956 29.762 0.087 0.000 1.426 139 H HN 0.326 nan 8.280 nan 0.000 0.546 140 L N 0.258 121.401 121.223 -0.134 0.000 2.721 140 L HA 0.026 4.366 4.340 -0.000 0.000 0.241 140 L C -0.466 176.116 176.870 -0.481 0.000 1.168 140 L CA 0.286 54.987 54.840 -0.232 0.000 0.866 140 L CB -0.546 41.234 42.059 -0.465 0.000 0.996 140 L HN 0.169 nan 8.230 nan 0.000 0.451 141 F N 0.000 119.976 119.950 0.044 0.000 2.286 141 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 141 F CA 0.000 58.031 58.000 0.052 0.000 1.383 141 F CB 0.000 39.021 39.000 0.035 0.000 1.145 141 F HN 0.000 nan 8.300 nan 0.000 0.574