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 1uat_1_A DATA FIRST_RESID 1 DATA SEQUENCE AScETTVTSG DTMTYSTRSI SVPAScAEFT VNFEHKGHMP KTGMGHNWVL DATA SEQUENCE AKSADVGDVA KEGAHAGADN NFVTPGDKRV IAFTPIIGGG EKTSVKFKVS DATA SEQUENCE ALSKDEAYTY FCSYPGHFSM MRGTLKLEE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.537 177.584 -0.078 0.000 1.274 1 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 1 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 2 S N -0.543 115.118 115.700 -0.065 0.000 2.490 2 S HA -0.238 4.229 4.470 -0.005 0.000 0.243 2 S C 1.083 175.646 174.600 -0.062 0.000 1.052 2 S CA 2.215 60.386 58.200 -0.048 0.000 1.254 2 S CB -0.412 62.763 63.200 -0.041 0.000 1.191 2 S HN 1.087 nan 8.310 nan 0.000 0.422 3 c N 2.623 121.151 118.600 -0.119 0.000 2.565 3 c HA 0.537 5.104 4.570 -0.005 0.000 0.451 3 c C 0.213 173.939 174.090 -0.607 0.000 1.301 3 c CA -0.680 55.559 56.329 -0.151 0.000 1.638 3 c CB -1.968 40.498 42.510 -0.073 0.000 2.236 3 c HN 0.651 nan 8.230 nan 0.000 0.603 4 E N -0.298 119.532 120.200 -0.618 0.000 2.407 4 E HA 0.679 5.026 4.350 -0.005 0.000 0.279 4 E C -1.114 175.193 176.600 -0.488 0.000 1.012 4 E CA -0.515 55.375 56.400 -0.850 0.000 0.800 4 E CB 1.610 31.005 29.700 -0.509 0.000 1.276 4 E HN 0.222 nan 8.360 nan 0.000 0.452 5 T N -0.437 113.857 114.554 -0.434 0.000 2.865 5 T HA 0.619 4.966 4.350 -0.005 0.000 0.294 5 T C -0.617 173.976 174.700 -0.178 0.000 1.119 5 T CA -0.894 61.112 62.100 -0.157 0.000 1.007 5 T CB 1.717 70.586 68.868 0.001 0.000 1.225 5 T HN 0.406 nan 8.240 nan 0.000 0.515 6 T N 1.320 115.811 114.554 -0.104 0.000 2.812 6 T HA 0.634 4.981 4.350 -0.005 0.000 0.282 6 T C -0.713 173.957 174.700 -0.049 0.000 0.990 6 T CA -0.550 61.497 62.100 -0.089 0.000 0.960 6 T CB 1.259 70.089 68.868 -0.063 0.000 0.948 6 T HN 0.573 nan 8.240 nan 0.000 0.438 7 V N 3.806 123.702 119.914 -0.030 0.000 2.495 7 V HA 0.736 4.853 4.120 -0.005 0.000 0.298 7 V C 0.501 176.688 176.094 0.156 0.000 1.031 7 V CA -0.826 61.514 62.300 0.066 0.000 0.871 7 V CB 1.904 33.725 31.823 -0.002 0.000 0.988 7 V HN 1.080 nan 8.190 nan 0.000 0.432 8 T N 0.989 115.625 114.554 0.136 0.000 2.942 8 T HA 0.885 5.232 4.350 -0.005 0.000 0.289 8 T C -0.209 174.544 174.700 0.090 0.000 1.044 8 T CA -0.337 61.775 62.100 0.021 0.000 1.023 8 T CB 2.027 70.882 68.868 -0.022 0.000 1.123 8 T HN 0.943 nan 8.240 nan 0.000 0.512 9 S N -0.424 115.202 115.700 -0.123 0.000 2.685 9 S HA 0.988 5.455 4.470 -0.005 0.000 0.282 9 S C -0.035 174.378 174.600 -0.311 0.000 1.159 9 S CA -0.312 57.757 58.200 -0.220 0.000 0.833 9 S CB 1.477 64.480 63.200 -0.329 0.000 1.151 9 S HN 1.569 nan 8.310 nan 0.000 0.485 10 G N -0.242 108.361 108.800 -0.329 0.000 2.726 10 G HA2 0.467 4.425 3.960 -0.005 0.000 0.198 10 G HA3 0.467 4.425 3.960 -0.005 0.000 0.198 10 G C -1.737 173.151 174.900 -0.020 0.000 1.195 10 G CA -0.546 44.442 45.100 -0.186 0.000 0.951 10 G HN 0.571 nan 8.290 nan 0.000 0.532 11 D N 1.645 122.066 120.400 0.035 0.000 3.038 11 D HA 0.359 4.996 4.640 -0.005 0.000 0.243 11 D C 0.701 177.002 176.300 0.001 0.000 1.245 11 D CA 0.379 54.410 54.000 0.052 0.000 0.871 11 D CB 0.103 40.911 40.800 0.013 0.000 1.089 11 D HN 0.579 nan 8.370 nan 0.000 0.464 12 T N -3.833 110.715 114.554 -0.010 0.000 2.778 12 T HA 0.383 4.730 4.350 -0.005 0.000 0.293 12 T C 0.388 175.017 174.700 -0.119 0.000 1.144 12 T CA -0.804 61.256 62.100 -0.067 0.000 1.010 12 T CB 1.421 70.241 68.868 -0.079 0.000 1.325 12 T HN -0.236 nan 8.240 nan 0.000 0.515 13 M N 1.499 121.000 119.600 -0.165 0.000 2.738 13 M HA 0.309 4.786 4.480 -0.005 0.000 0.295 13 M C -0.291 175.854 176.300 -0.258 0.000 1.266 13 M CA -0.098 55.056 55.300 -0.243 0.000 0.985 13 M CB -0.759 31.706 32.600 -0.226 0.000 1.365 13 M HN 0.746 nan 8.290 nan 0.000 0.492 14 T N -0.718 113.683 114.554 -0.254 0.000 2.876 14 T HA 0.573 4.920 4.350 -0.005 0.000 0.289 14 T C -0.704 173.894 174.700 -0.170 0.000 1.014 14 T CA -0.401 61.594 62.100 -0.174 0.000 0.986 14 T CB 1.864 70.693 68.868 -0.065 0.000 1.021 14 T HN -0.004 nan 8.240 nan 0.000 0.458 15 Y N 1.314 121.644 120.300 0.051 0.000 2.298 15 Y HA 0.241 4.791 4.550 0.000 0.000 0.329 15 Y C 2.196 178.158 175.900 0.104 0.000 1.293 15 Y CA -0.569 57.610 58.100 0.132 0.000 1.388 15 Y CB 0.708 39.348 38.460 0.301 0.000 1.309 15 Y HN 0.778 nan 8.280 nan 0.000 0.544 16 S N -1.325 114.554 115.700 0.299 0.000 2.447 16 S HA -0.040 4.427 4.470 -0.005 0.000 0.233 16 S C 0.708 175.413 174.600 0.176 0.000 1.006 16 S CA 0.983 59.287 58.200 0.173 0.000 0.957 16 S CB -0.214 63.061 63.200 0.124 0.000 0.773 16 S HN 0.646 nan 8.310 nan 0.000 0.507 17 T N -0.115 114.583 114.554 0.241 0.000 2.909 17 T HA 0.590 4.937 4.350 -0.005 0.000 0.299 17 T C -0.409 174.479 174.700 0.313 0.000 1.073 17 T CA -0.821 61.411 62.100 0.220 0.000 0.999 17 T CB 1.693 70.665 68.868 0.173 0.000 1.098 17 T HN 0.068 nan 8.240 nan 0.000 0.477 18 R N 1.551 122.193 120.500 0.236 0.000 2.393 18 R HA 0.430 4.767 4.340 -0.005 0.000 0.244 18 R C -0.080 176.334 176.300 0.191 0.000 0.920 18 R CA -0.068 56.153 56.100 0.202 0.000 1.076 18 R CB 0.687 31.052 30.300 0.108 0.000 1.119 18 R HN 0.390 nan 8.270 nan 0.000 0.524 19 S N -0.036 115.820 115.700 0.260 0.000 2.572 19 S HA 0.569 5.036 4.470 -0.005 0.000 0.274 19 S C -1.280 173.476 174.600 0.260 0.000 1.150 19 S CA -0.686 57.656 58.200 0.236 0.000 0.944 19 S CB 0.733 64.015 63.200 0.137 0.000 1.071 19 S HN 0.085 nan 8.310 nan 0.000 0.479 20 I N 3.173 123.919 120.570 0.293 0.000 2.498 20 I HA 0.407 4.574 4.170 -0.005 0.000 0.290 20 I C -0.323 175.858 176.117 0.107 0.000 1.032 20 I CA -0.535 60.881 61.300 0.194 0.000 1.073 20 I CB 2.376 40.489 38.000 0.188 0.000 1.251 20 I HN 0.464 nan 8.210 nan 0.000 0.426 21 S N 4.798 120.525 115.700 0.046 0.000 2.437 21 S HA 0.505 4.972 4.470 -0.005 0.000 0.305 21 S C -0.357 174.157 174.600 -0.143 0.000 1.109 21 S CA -0.572 57.621 58.200 -0.011 0.000 1.099 21 S CB 1.789 65.004 63.200 0.025 0.000 1.004 21 S HN 0.281 nan 8.310 nan 0.000 0.475 22 V N 5.996 125.766 119.914 -0.240 0.000 2.350 22 V HA 0.327 4.444 4.120 -0.005 0.000 0.276 22 V C -2.348 173.656 176.094 -0.151 0.000 1.028 22 V CA -2.233 59.805 62.300 -0.435 0.000 0.860 22 V CB 1.010 32.502 31.823 -0.552 0.000 0.990 22 V HN 0.620 nan 8.190 nan 0.000 0.453 23 P HA 0.105 nan 4.420 nan 0.000 0.264 23 P C 0.511 177.811 177.300 0.001 0.000 1.193 23 P CA 0.021 63.125 63.100 0.006 0.000 0.763 23 P CB 0.856 32.587 31.700 0.050 0.000 0.810 24 A N 2.984 125.808 122.820 0.006 0.000 2.209 24 A HA -0.081 4.236 4.320 -0.005 0.000 0.212 24 A C 1.819 179.413 177.584 0.016 0.000 1.158 24 A CA 1.373 53.416 52.037 0.011 0.000 0.742 24 A CB -1.066 17.944 19.000 0.016 0.000 0.790 24 A HN 0.559 nan 8.150 nan 0.000 0.472 25 S N -1.626 114.085 115.700 0.018 0.000 2.562 25 S HA 0.052 4.519 4.470 -0.005 0.000 0.221 25 S C 0.613 175.223 174.600 0.018 0.000 0.975 25 S CA -0.035 58.175 58.200 0.017 0.000 0.918 25 S CB -1.087 62.122 63.200 0.015 0.000 0.772 25 S HN 0.432 nan 8.310 nan 0.000 0.531 26 c N 1.887 120.503 118.600 0.026 0.000 2.601 26 c HA 0.753 5.320 4.570 -0.005 0.000 0.409 26 c C 1.949 176.047 174.090 0.013 0.000 1.293 26 c CA -0.058 56.288 56.329 0.029 0.000 2.101 26 c CB 0.449 43.007 42.510 0.079 0.000 2.639 26 c HN 0.643 nan 8.230 nan 0.000 0.592 27 A N 2.257 125.077 122.820 -0.001 0.000 1.924 27 A HA 0.141 4.458 4.320 -0.005 0.000 0.211 27 A C 0.671 178.243 177.584 -0.021 0.000 1.198 27 A CA 0.783 52.817 52.037 -0.005 0.000 0.657 27 A CB 0.038 19.033 19.000 -0.008 0.000 0.852 27 A HN 0.902 nan 8.150 nan 0.000 0.454 28 E N -1.951 118.220 120.200 -0.049 0.000 2.288 28 E HA 0.578 4.925 4.350 -0.005 0.000 0.268 28 E C -2.005 174.509 176.600 -0.145 0.000 0.885 28 E CA -0.596 55.737 56.400 -0.111 0.000 0.767 28 E CB 2.305 31.939 29.700 -0.110 0.000 1.220 28 E HN 0.274 nan 8.360 nan 0.000 0.427 29 F N 0.847 120.471 119.950 -0.544 0.000 2.556 29 F HA 0.380 4.887 4.527 -0.033 0.000 0.314 29 F C -0.842 174.583 175.800 -0.626 0.000 1.106 29 F CA -0.278 57.364 58.000 -0.597 0.000 0.911 29 F CB 2.012 40.584 39.000 -0.713 0.000 1.190 29 F HN 0.201 nan 8.300 nan 0.000 0.448 30 T N 5.273 119.262 114.554 -0.941 0.000 2.792 30 T HA 0.503 4.850 4.350 -0.005 0.000 0.280 30 T C -1.014 173.279 174.700 -0.678 0.000 0.990 30 T CA -0.540 61.192 62.100 -0.613 0.000 0.960 30 T CB 1.478 70.082 68.868 -0.440 0.000 0.939 30 T HN 0.308 nan 8.240 nan 0.000 0.439 31 V N 4.692 124.349 119.914 -0.428 0.000 2.347 31 V HA 0.337 4.454 4.120 -0.005 0.000 0.280 31 V C -0.027 175.851 176.094 -0.361 0.000 1.021 31 V CA -0.980 61.028 62.300 -0.487 0.000 0.847 31 V CB 0.819 32.101 31.823 -0.902 0.000 0.990 31 V HN 0.818 nan 8.190 nan 0.000 0.444 32 N N 4.616 123.154 118.700 -0.270 0.000 2.434 32 N HA 0.543 5.280 4.740 -0.005 0.000 0.272 32 N C -1.039 174.448 175.510 -0.039 0.000 1.040 32 N CA -0.307 52.660 53.050 -0.138 0.000 0.956 32 N CB 1.357 39.769 38.487 -0.125 0.000 1.108 32 N HN 0.693 nan 8.380 nan 0.000 0.481 33 F N 1.581 121.445 119.950 -0.144 0.000 2.477 33 F HA 0.382 4.903 4.527 -0.009 0.000 0.335 33 F C -0.630 175.184 175.800 0.022 0.000 1.130 33 F CA -0.670 57.286 58.000 -0.073 0.000 0.948 33 F CB 1.039 40.018 39.000 -0.036 0.000 1.154 33 F HN 0.376 nan 8.300 nan 0.000 0.439 34 E N 4.227 124.142 120.200 -0.475 0.000 2.212 34 E HA 0.187 4.534 4.350 -0.005 0.000 0.268 34 E C -1.411 174.911 176.600 -0.464 0.000 0.902 34 E CA -1.018 55.171 56.400 -0.353 0.000 0.779 34 E CB 1.876 31.486 29.700 -0.150 0.000 1.172 34 E HN 0.455 nan 8.360 nan 0.000 0.409 35 H N 3.176 122.050 119.070 -0.326 0.000 2.638 35 H HA 0.182 4.735 4.556 -0.005 0.000 0.303 35 H C -0.255 175.026 175.328 -0.079 0.000 1.034 35 H CA -0.600 55.336 56.048 -0.187 0.000 1.225 35 H CB 0.563 30.274 29.762 -0.085 0.000 1.394 35 H HN 0.339 nan 8.280 nan 0.000 0.477 36 K N 3.321 123.813 120.400 0.154 0.000 2.437 36 K HA 0.146 4.463 4.320 -0.005 0.000 0.198 36 K C 1.002 177.689 176.600 0.146 0.000 1.024 36 K CA -0.104 56.256 56.287 0.123 0.000 1.148 36 K CB 0.319 32.841 32.500 0.038 0.000 0.860 36 K HN 0.663 nan 8.250 nan 0.000 0.515 37 G N 0.324 109.320 108.800 0.328 0.000 2.664 37 G HA2 -0.036 3.921 3.960 -0.005 0.000 0.242 37 G HA3 -0.036 3.921 3.960 -0.005 0.000 0.242 37 G C 0.361 175.299 174.900 0.064 0.000 1.225 37 G CA -0.287 44.877 45.100 0.107 0.000 0.849 37 G HN 0.223 nan 8.290 nan 0.000 0.581 38 H N -0.236 118.846 119.070 0.020 0.000 2.451 38 H HA 0.247 4.800 4.556 -0.006 0.000 0.294 38 H C 0.908 176.216 175.328 -0.032 0.000 1.028 38 H CA 0.760 56.806 56.048 -0.004 0.000 1.349 38 H CB 0.216 29.980 29.762 0.003 0.000 1.444 38 H HN 0.185 nan 8.280 nan 0.000 0.538 39 M N 0.233 119.876 119.600 0.072 0.000 2.593 39 M HA 0.353 4.831 4.480 -0.005 0.000 0.290 39 M C -2.546 173.721 176.300 -0.056 0.000 1.244 39 M CA -2.603 52.702 55.300 0.008 0.000 0.857 39 M CB 1.890 34.506 32.600 0.026 0.000 1.738 39 M HN -0.213 nan 8.290 nan 0.000 0.461 40 P HA 0.236 nan 4.420 nan 0.000 0.267 40 P C -1.081 176.192 177.300 -0.044 0.000 1.209 40 P CA 0.265 63.318 63.100 -0.078 0.000 0.763 40 P CB 0.242 31.918 31.700 -0.040 0.000 0.816 41 K N 1.471 121.840 120.400 -0.052 0.000 2.426 41 K HA 0.378 4.695 4.320 -0.005 0.000 0.251 41 K C -0.325 176.266 176.600 -0.014 0.000 0.941 41 K CA -0.765 55.509 56.287 -0.022 0.000 0.808 41 K CB 1.583 34.072 32.500 -0.019 0.000 1.265 41 K HN 0.218 nan 8.250 nan 0.000 0.432 42 T N 1.145 115.708 114.554 0.015 0.000 2.866 42 T HA 0.097 4.444 4.350 -0.005 0.000 0.293 42 T C 1.196 175.914 174.700 0.030 0.000 1.005 42 T CA 1.597 63.724 62.100 0.046 0.000 1.162 42 T CB 0.160 69.060 68.868 0.053 0.000 0.968 42 T HN 0.921 nan 8.240 nan 0.000 0.530 43 G N 3.557 112.388 108.800 0.052 0.000 2.184 43 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.264 43 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.264 43 G C 0.629 175.376 174.900 -0.255 0.000 0.975 43 G CA -0.003 45.099 45.100 0.004 0.000 0.642 43 G HN 0.616 nan 8.290 nan 0.000 0.536 44 M N 1.210 120.630 119.600 -0.299 0.000 2.576 44 M HA 0.317 4.794 4.480 -0.005 0.000 0.322 44 M C 1.240 177.263 176.300 -0.461 0.000 1.184 44 M CA -0.033 55.074 55.300 -0.322 0.000 0.967 44 M CB 0.304 32.847 32.600 -0.096 0.000 1.372 44 M HN 0.311 nan 8.290 nan 0.000 0.509 45 G N 0.437 108.855 108.800 -0.638 0.000 2.432 45 G HA2 0.442 4.399 3.960 -0.005 0.000 0.257 45 G HA3 0.442 4.399 3.960 -0.005 0.000 0.257 45 G C -0.633 174.091 174.900 -0.293 0.000 1.238 45 G CA -0.043 44.873 45.100 -0.307 0.000 0.838 45 G HN 0.412 nan 8.290 nan 0.000 0.547 46 H N 0.565 119.855 119.070 0.367 0.000 2.895 46 H HA 0.415 4.969 4.556 -0.004 0.000 0.373 46 H C -0.190 175.488 175.328 0.583 0.000 1.174 46 H CA -0.743 55.578 56.048 0.454 0.000 1.144 46 H CB 2.622 32.669 29.762 0.475 0.000 1.793 46 H HN 0.703 nan 8.280 nan 0.000 0.551 47 N N 0.003 119.045 118.700 0.569 0.000 3.102 47 N HA 0.227 4.964 4.740 -0.005 0.000 0.299 47 N C -1.637 173.864 175.510 -0.015 0.000 1.482 47 N CA -0.926 52.318 53.050 0.323 0.000 0.785 47 N CB 1.802 40.484 38.487 0.326 0.000 1.680 47 N HN 0.667 nan 8.380 nan 0.000 0.594 48 W N 0.667 121.742 121.300 -0.374 0.000 2.647 48 W HA 0.679 5.341 4.660 0.003 0.000 0.328 48 W C -1.956 174.421 176.519 -0.236 0.000 1.018 48 W CA -0.475 56.630 57.345 -0.401 0.000 1.245 48 W CB 1.171 30.202 29.460 -0.714 0.000 1.356 48 W HN 0.363 nan 8.180 nan 0.000 0.443 49 V N 7.343 126.853 119.914 -0.673 0.000 2.604 49 V HA 0.513 4.630 4.120 -0.005 0.000 0.305 49 V C -0.950 174.548 176.094 -0.993 0.000 1.043 49 V CA -1.026 60.838 62.300 -0.726 0.000 0.888 49 V CB 1.464 32.691 31.823 -0.994 0.000 0.995 49 V HN 0.431 nan 8.190 nan 0.000 0.429 50 L N 4.155 124.991 121.223 -0.645 0.000 2.322 50 L HA 0.997 5.334 4.340 -0.005 0.000 0.281 50 L C -0.088 176.708 176.870 -0.122 0.000 1.014 50 L CA 0.091 54.637 54.840 -0.490 0.000 0.815 50 L CB 1.343 43.047 42.059 -0.592 0.000 1.247 50 L HN 0.931 nan 8.230 nan 0.000 0.421 51 A N 3.896 126.763 122.820 0.078 0.000 2.602 51 A HA 0.592 4.909 4.320 -0.005 0.000 0.290 51 A C -1.195 176.526 177.584 0.228 0.000 1.114 51 A CA -0.906 51.228 52.037 0.162 0.000 0.683 51 A CB 1.053 20.169 19.000 0.194 0.000 1.281 51 A HN 0.595 nan 8.150 nan 0.000 0.416 52 K N 0.521 121.019 120.400 0.164 0.000 2.414 52 K HA 0.192 4.509 4.320 -0.005 0.000 0.272 52 K C 0.902 177.482 176.600 -0.034 0.000 0.993 52 K CA 0.348 56.632 56.287 -0.004 0.000 0.964 52 K CB 0.537 32.990 32.500 -0.079 0.000 0.925 52 K HN 0.594 nan 8.250 nan 0.000 0.487 53 S N 1.612 117.257 115.700 -0.091 0.000 2.400 53 S HA -0.201 4.266 4.470 -0.005 0.000 0.232 53 S C 1.857 176.404 174.600 -0.087 0.000 1.025 53 S CA 1.409 59.562 58.200 -0.078 0.000 0.993 53 S CB -0.125 63.025 63.200 -0.083 0.000 0.808 53 S HN 0.760 nan 8.310 nan 0.000 0.478 54 A N 1.391 124.159 122.820 -0.087 0.000 2.067 54 A HA -0.075 4.242 4.320 -0.005 0.000 0.219 54 A C 1.509 179.045 177.584 -0.081 0.000 1.158 54 A CA 1.228 53.219 52.037 -0.077 0.000 0.661 54 A CB -0.241 18.718 19.000 -0.069 0.000 0.801 54 A HN 0.298 nan 8.150 nan 0.000 0.452 55 D N -0.850 119.502 120.400 -0.080 0.000 2.350 55 D HA 0.079 4.716 4.640 -0.005 0.000 0.213 55 D C 1.882 178.087 176.300 -0.157 0.000 1.031 55 D CA 0.315 54.264 54.000 -0.085 0.000 0.861 55 D CB 0.120 40.897 40.800 -0.039 0.000 0.926 55 D HN 0.182 nan 8.370 nan 0.000 0.520 56 V N 1.239 121.018 119.914 -0.226 0.000 2.231 56 V HA -0.250 3.867 4.120 -0.005 0.000 0.248 56 V C 2.619 178.368 176.094 -0.576 0.000 1.054 56 V CA 2.314 64.311 62.300 -0.506 0.000 1.015 56 V CB -1.080 30.436 31.823 -0.512 0.000 0.638 56 V HN 0.269 nan 8.190 nan 0.000 0.444 57 G N -0.398 108.190 108.800 -0.355 0.000 2.491 57 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.218 57 G HA3 -0.310 3.647 3.960 -0.005 0.000 0.218 57 G C 1.255 175.940 174.900 -0.358 0.000 1.180 57 G CA 1.268 46.164 45.100 -0.339 0.000 0.774 57 G HN 0.524 nan 8.290 nan 0.000 0.562 58 D N 0.081 120.347 120.400 -0.223 0.000 2.084 58 D HA -0.095 4.542 4.640 -0.005 0.000 0.194 58 D C 2.816 179.011 176.300 -0.174 0.000 0.990 58 D CA 0.972 54.877 54.000 -0.159 0.000 0.826 58 D CB -0.684 40.057 40.800 -0.099 0.000 0.971 58 D HN 0.188 nan 8.370 nan 0.000 0.453 59 V N 1.393 121.199 119.914 -0.179 0.000 2.287 59 V HA -0.260 3.857 4.120 -0.005 0.000 0.248 59 V C 2.498 178.503 176.094 -0.148 0.000 1.053 59 V CA 1.984 64.220 62.300 -0.106 0.000 1.027 59 V CB -0.819 31.013 31.823 0.015 0.000 0.646 59 V HN 0.204 nan 8.190 nan 0.000 0.447 60 A N -0.497 122.104 122.820 -0.364 0.000 1.898 60 A HA -0.211 4.106 4.320 -0.005 0.000 0.216 60 A C 2.277 179.615 177.584 -0.410 0.000 1.181 60 A CA 1.931 53.697 52.037 -0.451 0.000 0.620 60 A CB -0.418 17.856 19.000 -1.210 0.000 0.819 60 A HN 0.515 nan 8.150 nan 0.000 0.442 61 K N -0.239 119.905 120.400 -0.426 0.000 2.097 61 K HA -0.101 4.216 4.320 -0.005 0.000 0.205 61 K C 1.986 178.508 176.600 -0.130 0.000 1.050 61 K CA 1.557 57.704 56.287 -0.233 0.000 0.938 61 K CB -0.099 32.321 32.500 -0.133 0.000 0.718 61 K HN 0.621 nan 8.250 nan 0.000 0.442 62 E N -0.512 119.645 120.200 -0.071 0.000 2.072 62 E HA -0.098 4.249 4.350 -0.005 0.000 0.190 62 E C 2.150 178.750 176.600 -0.001 0.000 0.982 62 E CA 0.958 57.380 56.400 0.038 0.000 0.803 62 E CB -0.090 29.615 29.700 0.008 0.000 0.755 62 E HN 0.434 nan 8.360 nan 0.000 0.453 63 G N 1.367 110.133 108.800 -0.058 0.000 2.450 63 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.220 63 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.220 63 G C 1.692 176.603 174.900 0.018 0.000 1.130 63 G CA 0.842 45.927 45.100 -0.025 0.000 0.760 63 G HN 0.331 nan 8.290 nan 0.000 0.557 64 A N 0.679 123.425 122.820 -0.124 0.000 1.986 64 A HA -0.145 4.172 4.320 -0.005 0.000 0.220 64 A C 2.009 179.515 177.584 -0.129 0.000 1.171 64 A CA 1.898 53.824 52.037 -0.186 0.000 0.640 64 A CB -0.692 18.043 19.000 -0.442 0.000 0.811 64 A HN 0.597 nan 8.150 nan 0.000 0.451 65 H N -1.114 118.004 119.070 0.080 0.000 2.551 65 H HA 0.371 4.925 4.556 -0.004 0.000 0.266 65 H C 2.120 177.461 175.328 0.022 0.000 0.977 65 H CA 0.340 56.418 56.048 0.049 0.000 1.163 65 H CB 0.092 29.862 29.762 0.013 0.000 1.381 65 H HN 0.545 nan 8.280 nan 0.000 0.581 66 A N 0.901 123.767 122.820 0.077 0.000 2.015 66 A HA 0.256 4.573 4.320 -0.005 0.000 0.219 66 A C 1.539 179.045 177.584 -0.130 0.000 1.163 66 A CA 0.904 52.925 52.037 -0.028 0.000 0.646 66 A CB -0.546 18.410 19.000 -0.072 0.000 0.806 66 A HN 0.557 nan 8.150 nan 0.000 0.448 67 G N -3.115 105.564 108.800 -0.202 0.000 2.730 67 G HA2 0.243 4.200 3.960 -0.005 0.000 0.686 67 G HA3 0.243 4.200 3.960 -0.005 0.000 0.686 67 G C 0.732 175.015 174.900 -1.027 0.000 1.343 67 G CA -0.024 44.836 45.100 -0.400 0.000 0.826 67 G HN 1.350 nan 8.290 nan 0.000 0.582 68 A N -0.496 121.762 122.820 -0.938 0.000 1.972 68 A HA 0.061 4.378 4.320 -0.005 0.000 0.219 68 A C 1.974 179.321 177.584 -0.396 0.000 1.169 68 A CA 2.430 53.980 52.037 -0.812 0.000 0.635 68 A CB -0.303 18.552 19.000 -0.243 0.000 0.810 68 A HN 0.727 nan 8.150 nan 0.000 0.446 69 D N 0.051 120.295 120.400 -0.260 0.000 2.264 69 D HA -0.068 4.569 4.640 -0.005 0.000 0.208 69 D C 0.768 176.995 176.300 -0.123 0.000 0.966 69 D CA 0.707 54.627 54.000 -0.135 0.000 0.864 69 D CB -0.181 40.567 40.800 -0.087 0.000 0.933 69 D HN 0.329 nan 8.370 nan 0.000 0.499 70 N N 0.438 119.020 118.700 -0.197 0.000 2.268 70 N HA 0.014 4.751 4.740 -0.005 0.000 0.204 70 N C -0.408 175.018 175.510 -0.139 0.000 1.124 70 N CA -0.037 52.931 53.050 -0.136 0.000 0.838 70 N CB 0.107 38.509 38.487 -0.143 0.000 0.994 70 N HN 0.136 nan 8.380 nan 0.000 0.489 71 N N 0.022 118.609 118.700 -0.187 0.000 2.747 71 N HA -0.223 4.514 4.740 -0.005 0.000 0.249 71 N C -0.915 174.587 175.510 -0.013 0.000 1.107 71 N CA 0.260 53.281 53.050 -0.048 0.000 0.707 71 N CB -1.607 36.994 38.487 0.191 0.000 1.054 71 N HN 0.160 nan 8.380 nan 0.000 0.555 72 F N -2.953 116.964 119.950 -0.056 0.000 3.067 72 F HA -0.233 4.291 4.527 -0.006 0.000 0.279 72 F C -0.292 175.423 175.800 -0.141 0.000 0.945 72 F CA 0.403 58.341 58.000 -0.103 0.000 0.948 72 F CB -1.713 37.223 39.000 -0.107 0.000 0.898 72 F HN 0.001 nan 8.300 nan 0.000 0.746 73 V N -0.533 119.304 119.914 -0.128 0.000 2.623 73 V HA 0.340 4.458 4.120 -0.005 0.000 0.304 73 V C 0.404 176.362 176.094 -0.227 0.000 1.054 73 V CA -1.073 61.066 62.300 -0.268 0.000 0.882 73 V CB 2.254 33.657 31.823 -0.701 0.000 1.002 73 V HN 0.151 nan 8.190 nan 0.000 0.424 74 T N 7.229 121.692 114.554 -0.152 0.000 2.829 74 T HA 0.152 4.499 4.350 -0.005 0.000 0.293 74 T C -2.392 172.241 174.700 -0.113 0.000 0.970 74 T CA -0.305 61.736 62.100 -0.099 0.000 1.168 74 T CB 0.437 69.270 68.868 -0.058 0.000 0.911 74 T HN 0.426 nan 8.240 nan 0.000 0.535 75 P HA 0.185 nan 4.420 nan 0.000 0.260 75 P C 0.946 178.233 177.300 -0.020 0.000 1.185 75 P CA 0.695 63.770 63.100 -0.042 0.000 0.763 75 P CB 0.136 31.825 31.700 -0.019 0.000 0.776 76 G N 2.217 111.019 108.800 0.003 0.000 2.160 76 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.251 76 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.251 76 G C 0.010 174.915 174.900 0.008 0.000 1.008 76 G CA -0.218 44.895 45.100 0.021 0.000 0.724 76 G HN 0.626 nan 8.290 nan 0.000 0.514 77 D N 0.436 120.827 120.400 -0.016 0.000 2.339 77 D HA 0.322 4.959 4.640 -0.005 0.000 0.256 77 D C 1.692 177.995 176.300 0.005 0.000 1.214 77 D CA -0.137 53.853 54.000 -0.018 0.000 0.877 77 D CB 0.765 41.536 40.800 -0.050 0.000 1.111 77 D HN 0.501 nan 8.370 nan 0.000 0.478 78 K N 3.316 123.724 120.400 0.013 0.000 2.365 78 K HA -0.031 4.286 4.320 -0.005 0.000 0.199 78 K C 1.506 178.123 176.600 0.028 0.000 1.045 78 K CA 0.814 57.116 56.287 0.026 0.000 0.962 78 K CB 0.092 32.606 32.500 0.023 0.000 0.759 78 K HN 0.207 nan 8.250 nan 0.000 0.469 79 R N 0.674 121.184 120.500 0.018 0.000 2.189 79 R HA 0.070 4.407 4.340 -0.005 0.000 0.223 79 R C -0.195 176.128 176.300 0.038 0.000 1.092 79 R CA 0.484 56.599 56.100 0.024 0.000 0.989 79 R CB -0.024 30.281 30.300 0.009 0.000 0.876 79 R HN 0.002 nan 8.270 nan 0.000 0.457 80 V N 1.836 121.766 119.914 0.027 0.000 2.389 80 V HA 0.062 4.179 4.120 -0.005 0.000 0.264 80 V C 1.298 177.419 176.094 0.045 0.000 1.049 80 V CA 0.048 62.366 62.300 0.029 0.000 0.932 80 V CB 1.235 33.053 31.823 -0.009 0.000 1.011 80 V HN 0.175 nan 8.190 nan 0.000 0.475 81 I N 3.598 124.166 120.570 -0.003 0.000 2.406 81 I HA 0.197 4.364 4.170 -0.005 0.000 0.249 81 I C 1.085 177.171 176.117 -0.052 0.000 1.122 81 I CA 1.216 62.483 61.300 -0.055 0.000 1.431 81 I CB 0.151 38.048 38.000 -0.172 0.000 1.087 81 I HN 0.720 nan 8.210 nan 0.000 0.424 82 A N 0.334 123.135 122.820 -0.033 0.000 2.605 82 A HA 0.668 4.985 4.320 -0.005 0.000 0.294 82 A C -1.455 176.266 177.584 0.229 0.000 1.062 82 A CA -0.458 51.627 52.037 0.081 0.000 0.682 82 A CB 0.975 19.966 19.000 -0.015 0.000 1.278 82 A HN 0.187 nan 8.150 nan 0.000 0.410 83 F N -0.857 119.143 119.950 0.084 0.000 2.668 83 F HA 0.831 5.357 4.527 -0.003 0.000 0.309 83 F C -0.161 175.725 175.800 0.143 0.000 1.117 83 F CA -0.205 57.846 58.000 0.086 0.000 0.951 83 F CB 1.297 40.287 39.000 -0.017 0.000 1.323 83 F HN 0.829 nan 8.300 nan 0.000 0.451 84 T N -0.344 114.312 114.554 0.170 0.000 2.943 84 T HA 0.754 5.101 4.350 -0.005 0.000 0.284 84 T C -2.887 171.963 174.700 0.250 0.000 1.015 84 T CA -2.375 59.777 62.100 0.086 0.000 1.042 84 T CB 1.697 70.667 68.868 0.171 0.000 1.055 84 T HN 0.527 nan 8.240 nan 0.000 0.500 85 P HA 0.202 nan 4.420 nan 0.000 0.271 85 P C -0.072 177.418 177.300 0.317 0.000 1.233 85 P CA -0.648 62.607 63.100 0.259 0.000 0.789 85 P CB 0.252 32.054 31.700 0.171 0.000 0.951 86 I N 1.963 122.722 120.570 0.315 0.000 2.556 86 I HA 0.107 4.275 4.170 -0.005 0.000 0.284 86 I C 0.879 177.187 176.117 0.318 0.000 1.114 86 I CA 0.171 61.695 61.300 0.372 0.000 1.418 86 I CB -0.699 37.539 38.000 0.398 0.000 1.394 86 I HN 0.310 nan 8.210 nan 0.000 0.552 87 I N 2.868 123.661 120.570 0.372 0.000 2.846 87 I HA 0.923 5.090 4.170 -0.005 0.000 0.307 87 I C 0.173 176.407 176.117 0.195 0.000 1.053 87 I CA -0.706 60.748 61.300 0.257 0.000 1.050 87 I CB 2.144 40.295 38.000 0.252 0.000 1.239 87 I HN 0.480 nan 8.210 nan 0.000 0.439 88 G N 1.225 110.020 108.800 -0.008 0.000 2.735 88 G HA2 0.595 4.552 3.960 -0.005 0.000 0.301 88 G HA3 0.595 4.552 3.960 -0.005 0.000 0.301 88 G C -0.284 174.252 174.900 -0.607 0.000 1.279 88 G CA -0.891 44.029 45.100 -0.301 0.000 1.019 88 G HN 1.017 nan 8.290 nan 0.000 0.497 89 G N -1.568 106.723 108.800 -0.848 0.000 2.178 89 G HA2 0.467 4.424 3.960 -0.005 0.000 0.244 89 G HA3 0.467 4.424 3.960 -0.005 0.000 0.244 89 G C 1.282 176.071 174.900 -0.186 0.000 1.213 89 G CA 0.977 45.740 45.100 -0.562 0.000 0.912 89 G HN 2.051 nan 8.290 nan 0.000 0.474 90 G N 1.692 110.458 108.800 -0.058 0.000 2.195 90 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.246 90 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.246 90 G C 0.288 175.184 174.900 -0.007 0.000 0.984 90 G CA 0.544 45.644 45.100 -0.000 0.000 0.633 90 G HN 0.797 nan 8.290 nan 0.000 0.525 91 E N -0.090 120.099 120.200 -0.018 0.000 2.254 91 E HA 0.736 5.083 4.350 -0.005 0.000 0.261 91 E C -0.225 176.379 176.600 0.007 0.000 1.051 91 E CA -0.538 55.864 56.400 0.003 0.000 0.902 91 E CB 1.035 30.744 29.700 0.014 0.000 1.168 91 E HN 0.188 nan 8.360 nan 0.000 0.423 92 K N -0.093 120.314 120.400 0.012 0.000 2.482 92 K HA 0.556 4.873 4.320 -0.005 0.000 0.257 92 K C -0.871 175.756 176.600 0.045 0.000 0.969 92 K CA -0.520 55.769 56.287 0.003 0.000 0.842 92 K CB 2.439 34.930 32.500 -0.015 0.000 1.359 92 K HN 0.382 nan 8.250 nan 0.000 0.441 93 T N -0.932 113.669 114.554 0.077 0.000 2.671 93 T HA 0.719 5.066 4.350 -0.005 0.000 0.300 93 T C -1.604 173.137 174.700 0.068 0.000 1.238 93 T CA -0.512 61.644 62.100 0.094 0.000 1.020 93 T CB 1.499 70.464 68.868 0.161 0.000 1.503 93 T HN 0.382 nan 8.240 nan 0.000 0.497 94 S N -0.109 115.608 115.700 0.028 0.000 2.547 94 S HA 0.747 5.214 4.470 -0.005 0.000 0.270 94 S C -1.942 172.626 174.600 -0.054 0.000 1.150 94 S CA -0.432 57.745 58.200 -0.039 0.000 0.850 94 S CB 1.584 64.746 63.200 -0.063 0.000 1.118 94 S HN 0.842 nan 8.310 nan 0.000 0.461 95 V N 3.917 123.779 119.914 -0.087 0.000 2.808 95 V HA 0.703 4.820 4.120 -0.005 0.000 0.308 95 V C -1.289 174.796 176.094 -0.014 0.000 1.099 95 V CA -0.551 61.727 62.300 -0.036 0.000 0.920 95 V CB 1.885 33.721 31.823 0.022 0.000 1.014 95 V HN 0.875 nan 8.190 nan 0.000 0.425 96 K N 5.852 126.255 120.400 0.006 0.000 2.292 96 K HA 0.678 4.995 4.320 -0.005 0.000 0.257 96 K C -1.562 175.095 176.600 0.094 0.000 0.940 96 K CA -0.468 55.789 56.287 -0.050 0.000 0.811 96 K CB 1.665 34.106 32.500 -0.098 0.000 1.120 96 K HN 0.646 nan 8.250 nan 0.000 0.428 97 F N 0.147 120.115 119.950 0.031 0.000 2.629 97 F HA 0.535 5.069 4.527 0.012 0.000 0.316 97 F C -0.710 175.122 175.800 0.053 0.000 1.081 97 F CA -1.317 56.711 58.000 0.046 0.000 0.954 97 F CB 0.767 39.810 39.000 0.073 0.000 1.337 97 F HN 0.179 nan 8.300 nan 0.000 0.474 98 K N 1.255 121.788 120.400 0.222 0.000 2.298 98 K HA 0.329 4.646 4.320 -0.005 0.000 0.280 98 K C 0.505 177.216 176.600 0.186 0.000 1.032 98 K CA -0.476 55.882 56.287 0.118 0.000 0.958 98 K CB 1.928 34.489 32.500 0.102 0.000 0.978 98 K HN 0.633 nan 8.250 nan 0.000 0.472 99 V N 1.905 121.865 119.914 0.077 0.000 2.809 99 V HA -0.206 3.911 4.120 -0.005 0.000 0.256 99 V C 2.130 178.277 176.094 0.088 0.000 1.080 99 V CA 2.029 64.382 62.300 0.088 0.000 1.102 99 V CB -0.431 31.406 31.823 0.024 0.000 0.705 99 V HN 0.912 nan 8.190 nan 0.000 0.475 100 S N 1.105 116.852 115.700 0.077 0.000 2.474 100 S HA -0.060 4.407 4.470 -0.005 0.000 0.235 100 S C 1.948 176.595 174.600 0.080 0.000 0.997 100 S CA 1.035 59.276 58.200 0.068 0.000 0.949 100 S CB -0.334 62.899 63.200 0.055 0.000 0.766 100 S HN 0.555 nan 8.310 nan 0.000 0.517 101 A N 0.525 123.405 122.820 0.101 0.000 2.119 101 A HA 0.378 4.695 4.320 -0.005 0.000 0.217 101 A C 0.678 178.303 177.584 0.069 0.000 1.153 101 A CA 0.369 52.459 52.037 0.088 0.000 0.692 101 A CB -0.327 18.732 19.000 0.098 0.000 0.799 101 A HN 0.454 nan 8.150 nan 0.000 0.458 102 L N -0.931 120.327 121.223 0.058 0.000 2.375 102 L HA 0.561 4.898 4.340 -0.005 0.000 0.268 102 L C 0.494 177.451 176.870 0.145 0.000 1.058 102 L CA -0.167 54.693 54.840 0.034 0.000 0.803 102 L CB 1.454 43.464 42.059 -0.081 0.000 1.212 102 L HN 0.054 nan 8.230 nan 0.000 0.451 103 S N 1.555 117.422 115.700 0.278 0.000 2.500 103 S HA 0.466 4.933 4.470 -0.005 0.000 0.301 103 S C -0.306 174.412 174.600 0.197 0.000 1.092 103 S CA -0.767 57.548 58.200 0.193 0.000 1.030 103 S CB 0.970 64.261 63.200 0.151 0.000 1.031 103 S HN 0.489 nan 8.310 nan 0.000 0.483 104 K N 1.792 122.262 120.400 0.117 0.000 2.286 104 K HA 0.093 4.410 4.320 -0.005 0.000 0.256 104 K C -0.104 176.532 176.600 0.061 0.000 0.999 104 K CA 0.806 57.146 56.287 0.089 0.000 0.908 104 K CB 0.183 32.718 32.500 0.058 0.000 0.981 104 K HN 0.857 nan 8.250 nan 0.000 0.500 105 D N -0.764 119.655 120.400 0.030 0.000 2.439 105 D HA -0.169 4.468 4.640 -0.005 0.000 0.172 105 D C -0.214 176.060 176.300 -0.044 0.000 1.026 105 D CA 1.479 55.479 54.000 -0.001 0.000 1.043 105 D CB -0.549 40.254 40.800 0.005 0.000 1.098 105 D HN 0.540 nan 8.370 nan 0.000 0.467 106 E N 0.151 120.308 120.200 -0.072 0.000 2.222 106 E HA 0.742 5.090 4.350 -0.005 0.000 0.267 106 E C -0.978 175.387 176.600 -0.392 0.000 0.963 106 E CA -0.461 55.782 56.400 -0.263 0.000 0.837 106 E CB 1.443 30.913 29.700 -0.384 0.000 1.183 106 E HN 0.188 nan 8.360 nan 0.000 0.403 107 A N 3.256 125.788 122.820 -0.480 0.000 2.288 107 A HA 0.609 4.926 4.320 -0.005 0.000 0.320 107 A C -1.504 175.774 177.584 -0.511 0.000 1.217 107 A CA -0.452 51.375 52.037 -0.351 0.000 0.840 107 A CB 0.146 19.034 19.000 -0.187 0.000 1.179 107 A HN 0.542 nan 8.150 nan 0.000 0.504 108 Y N 0.448 120.747 120.300 -0.001 0.000 2.468 108 Y HA 0.661 5.211 4.550 -0.001 0.000 0.342 108 Y C 0.560 176.455 175.900 -0.009 0.000 1.021 108 Y CA -0.478 57.620 58.100 -0.002 0.000 1.079 108 Y CB 2.649 41.114 38.460 0.009 0.000 1.226 108 Y HN 0.551 nan 8.280 nan 0.000 0.460 109 T N 2.688 117.333 114.554 0.151 0.000 2.881 109 T HA 0.406 4.753 4.350 -0.005 0.000 0.290 109 T C -1.327 173.424 174.700 0.086 0.000 1.000 109 T CA -0.826 61.300 62.100 0.044 0.000 0.978 109 T CB 0.347 69.219 68.868 0.006 0.000 0.997 109 T HN 0.448 nan 8.240 nan 0.000 0.443 110 Y N 2.163 122.426 120.300 -0.061 0.000 2.419 110 Y HA 0.868 5.418 4.550 -0.001 0.000 0.328 110 Y C -0.655 175.228 175.900 -0.027 0.000 1.162 110 Y CA -1.733 56.129 58.100 -0.396 0.000 1.174 110 Y CB 0.702 38.549 38.460 -1.022 0.000 1.228 110 Y HN 0.655 nan 8.280 nan 0.000 0.473 111 F N -0.226 119.689 119.950 -0.059 0.000 2.773 111 F HA 0.571 5.095 4.527 -0.004 0.000 0.314 111 F C -1.641 174.304 175.800 0.241 0.000 1.160 111 F CA -2.157 55.952 58.000 0.181 0.000 0.920 111 F CB 0.473 39.548 39.000 0.126 0.000 1.323 111 F HN 0.836 nan 8.300 nan 0.000 0.457 112 C N 2.037 121.595 119.300 0.429 0.000 2.307 112 C HA 0.632 5.089 4.460 -0.005 0.000 0.340 112 C C 1.338 176.574 174.990 0.410 0.000 1.275 112 C CA 0.433 59.649 59.018 0.331 0.000 1.811 112 C CB 0.068 28.030 27.740 0.370 0.000 2.372 112 C HN 0.999 nan 8.230 nan 0.000 0.531 113 S N 4.137 119.989 115.700 0.253 0.000 2.577 113 S HA 0.075 4.542 4.470 -0.005 0.000 0.219 113 S C 0.121 174.753 174.600 0.053 0.000 0.962 113 S CA -0.207 58.141 58.200 0.247 0.000 0.921 113 S CB -0.452 62.857 63.200 0.182 0.000 0.789 113 S HN 0.862 nan 8.310 nan 0.000 0.497 114 Y N 4.035 124.244 120.300 -0.151 0.000 2.717 114 Y HA 0.237 4.784 4.550 -0.005 0.000 0.330 114 Y C -2.557 172.945 175.900 -0.663 0.000 1.217 114 Y CA -1.807 55.912 58.100 -0.635 0.000 1.506 114 Y CB 0.041 38.087 38.460 -0.690 0.000 1.268 114 Y HN 0.130 nan 8.280 nan 0.000 0.561 115 P HA 0.007 nan 4.420 nan 0.000 0.256 115 P C 0.547 177.807 177.300 -0.067 0.000 1.173 115 P CA 2.243 65.070 63.100 -0.455 0.000 0.768 115 P CB 0.104 31.455 31.700 -0.582 0.000 0.758 116 G N 2.684 111.548 108.800 0.106 0.000 2.253 116 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.251 116 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.251 116 G C 1.065 176.101 174.900 0.226 0.000 0.998 116 G CA 0.167 45.362 45.100 0.159 0.000 0.621 116 G HN 0.666 nan 8.290 nan 0.000 0.524 117 H N -0.386 118.772 119.070 0.148 0.000 2.502 117 H HA 0.086 4.639 4.556 -0.006 0.000 0.283 117 H C 2.456 177.837 175.328 0.088 0.000 1.015 117 H CA 0.989 57.105 56.048 0.113 0.000 1.298 117 H CB -0.147 29.733 29.762 0.198 0.000 1.411 117 H HN 0.681 nan 8.280 nan 0.000 0.556 118 F N 0.587 120.661 119.950 0.206 0.000 2.333 118 F HA -0.118 4.405 4.527 -0.006 0.000 0.300 118 F C 2.312 178.136 175.800 0.040 0.000 1.083 118 F CA 0.801 58.896 58.000 0.158 0.000 1.395 118 F CB -0.502 38.551 39.000 0.088 0.000 1.056 118 F HN -0.081 nan 8.300 nan 0.000 0.529 119 S N 1.247 116.473 115.700 -0.790 0.000 2.356 119 S HA -0.150 4.317 4.470 -0.005 0.000 0.223 119 S C 1.945 176.399 174.600 -0.243 0.000 1.032 119 S CA 1.895 59.735 58.200 -0.601 0.000 1.005 119 S CB -0.309 62.556 63.200 -0.558 0.000 0.867 119 S HN 0.585 nan 8.310 nan 0.000 0.449 120 M N -0.905 118.595 119.600 -0.166 0.000 2.545 120 M HA 0.354 4.831 4.480 -0.005 0.000 0.264 120 M C 1.081 177.342 176.300 -0.065 0.000 1.155 120 M CA 0.346 55.583 55.300 -0.106 0.000 1.162 120 M CB -0.319 32.215 32.600 -0.110 0.000 1.330 120 M HN 0.189 nan 8.290 nan 0.000 0.479 121 M N 3.229 122.801 119.600 -0.046 0.000 2.725 121 M HA 0.268 4.745 4.480 -0.005 0.000 0.322 121 M C -0.615 175.773 176.300 0.146 0.000 1.393 121 M CA 0.097 55.347 55.300 -0.082 0.000 1.452 121 M CB 0.035 32.524 32.600 -0.186 0.000 1.242 121 M HN 0.262 nan 8.290 nan 0.000 0.487 122 R N 2.069 122.693 120.500 0.206 0.000 2.733 122 R HA 0.954 5.291 4.340 -0.005 0.000 0.272 122 R C -1.124 175.143 176.300 -0.056 0.000 1.029 122 R CA -1.216 54.996 56.100 0.186 0.000 0.888 122 R CB 1.039 31.391 30.300 0.088 0.000 1.251 122 R HN 0.482 nan 8.270 nan 0.000 0.464 123 G N -0.152 108.275 108.800 -0.621 0.000 2.600 123 G HA2 0.533 4.490 3.960 -0.005 0.000 0.293 123 G HA3 0.533 4.490 3.960 -0.005 0.000 0.293 123 G C -1.541 172.888 174.900 -0.785 0.000 1.408 123 G CA -0.687 43.935 45.100 -0.797 0.000 0.782 123 G HN 0.482 nan 8.290 nan 0.000 0.482 124 T N 0.324 114.689 114.554 -0.314 0.000 2.859 124 T HA 0.625 4.972 4.350 -0.005 0.000 0.281 124 T C -0.655 174.162 174.700 0.195 0.000 1.005 124 T CA -0.234 61.836 62.100 -0.050 0.000 1.025 124 T CB 1.538 70.411 68.868 0.008 0.000 0.977 124 T HN 0.529 nan 8.240 nan 0.000 0.458 125 L N 2.828 124.199 121.223 0.248 0.000 2.362 125 L HA 0.676 5.013 4.340 -0.005 0.000 0.275 125 L C -0.888 176.117 176.870 0.226 0.000 0.998 125 L CA -0.583 54.427 54.840 0.284 0.000 0.820 125 L CB 1.281 43.532 42.059 0.319 0.000 1.270 125 L HN 0.463 nan 8.230 nan 0.000 0.415 126 K N 5.062 125.550 120.400 0.147 0.000 2.427 126 K HA 0.439 4.756 4.320 -0.005 0.000 0.252 126 K C -1.380 175.259 176.600 0.065 0.000 0.931 126 K CA -0.736 55.631 56.287 0.133 0.000 0.793 126 K CB 2.404 34.960 32.500 0.093 0.000 1.211 126 K HN 0.573 nan 8.250 nan 0.000 0.426 127 L N 3.267 124.542 121.223 0.087 0.000 2.325 127 L HA 0.169 4.506 4.340 -0.005 0.000 0.284 127 L C -0.456 176.434 176.870 0.034 0.000 1.089 127 L CA 0.072 54.933 54.840 0.035 0.000 0.836 127 L CB 0.468 42.566 42.059 0.066 0.000 1.184 127 L HN 0.502 nan 8.230 nan 0.000 0.444 128 E N 3.825 124.031 120.200 0.010 0.000 2.129 128 E HA 0.218 4.565 4.350 -0.005 0.000 0.268 128 E C -0.468 176.142 176.600 0.016 0.000 0.900 128 E CA -0.578 55.833 56.400 0.018 0.000 0.755 128 E CB 1.636 31.346 29.700 0.017 0.000 1.117 128 E HN 0.536 nan 8.360 nan 0.000 0.410 129 E N 0.000 120.212 120.200 0.021 0.000 2.725 129 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 129 E CA 0.000 56.411 56.400 0.019 0.000 0.976 129 E CB 0.000 29.712 29.700 0.021 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440