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 1kt4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF AGTWYAMAKK DPEGLFLQDN IVAEFSVDEN DATA SEQUENCE GHMSATAKGR VRLLNNWDVc ADMVGTFTDT EDPAKFKMKY WGVASFLQKG DATA SEQUENCE NDDHWIIDTD YETFAVQYSc RLLNLDGTcA DSYSFVFARD PSGFSPEVQK DATA SEQUENCE IVRQRQEELc LARQYRLIPH NGYcD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.610 176.600 0.017 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.704 29.700 0.008 0.000 0.812 2 R N 2.607 123.119 120.500 0.019 0.000 2.584 2 R HA -0.080 4.261 4.340 0.001 0.000 0.315 2 R C -0.621 175.707 176.300 0.046 0.000 0.863 2 R CA 0.604 56.722 56.100 0.030 0.000 1.139 2 R CB -0.607 29.709 30.300 0.027 0.000 0.880 2 R HN 0.237 nan 8.270 nan 0.000 0.413 3 D N 2.776 123.213 120.400 0.061 0.000 2.325 3 D HA 0.022 4.663 4.640 0.001 0.000 0.251 3 D C 0.019 176.407 176.300 0.147 0.000 1.196 3 D CA -0.215 53.829 54.000 0.074 0.000 0.866 3 D CB 0.506 41.343 40.800 0.062 0.000 1.101 3 D HN 0.406 nan 8.370 nan 0.000 0.476 4 c N 4.741 123.412 118.600 0.119 0.000 3.000 4 c HA 0.258 4.828 4.570 0.001 0.000 0.286 4 c C 0.910 175.020 174.090 0.033 0.000 1.343 4 c CA -0.506 55.951 56.329 0.213 0.000 1.742 4 c CB -1.017 41.588 42.510 0.157 0.000 2.200 4 c HN 0.420 nan 8.230 nan 0.000 0.621 5 R N 0.756 121.202 120.500 -0.091 0.000 2.442 5 R HA 0.155 4.495 4.340 0.001 0.000 0.291 5 R C 1.087 176.989 176.300 -0.663 0.000 1.069 5 R CA -0.142 55.814 56.100 -0.240 0.000 1.022 5 R CB 0.796 31.017 30.300 -0.132 0.000 0.976 5 R HN 0.141 nan 8.270 nan 0.000 0.443 6 V N 2.225 121.732 119.914 -0.679 0.000 2.392 6 V HA -0.290 3.830 4.120 0.001 0.000 0.249 6 V C 2.300 178.121 176.094 -0.455 0.000 1.059 6 V CA 2.448 64.209 62.300 -0.899 0.000 1.051 6 V CB -0.494 31.162 31.823 -0.279 0.000 0.658 6 V HN 0.934 nan 8.190 nan 0.000 0.455 7 S N 0.757 116.333 115.700 -0.207 0.000 2.469 7 S HA -0.152 4.319 4.470 0.001 0.000 0.238 7 S C 1.910 176.456 174.600 -0.090 0.000 0.998 7 S CA 1.330 59.491 58.200 -0.064 0.000 0.957 7 S CB -0.507 62.668 63.200 -0.042 0.000 0.764 7 S HN 0.753 nan 8.310 nan 0.000 0.514 8 S N 0.046 115.648 115.700 -0.164 0.000 2.558 8 S HA 0.293 4.764 4.470 0.001 0.000 0.217 8 S C 0.108 174.775 174.600 0.112 0.000 0.975 8 S CA -0.679 57.499 58.200 -0.035 0.000 0.912 8 S CB -0.610 62.586 63.200 -0.007 0.000 0.776 8 S HN 0.295 nan 8.310 nan 0.000 0.526 9 F N 3.850 123.818 119.950 0.030 0.000 2.504 9 F HA 0.442 4.969 4.527 0.001 0.000 0.369 9 F C 1.196 176.969 175.800 -0.045 0.000 1.082 9 F CA -1.498 56.502 58.000 -0.000 0.000 1.216 9 F CB 0.092 39.117 39.000 0.042 0.000 1.108 9 F HN -0.018 nan 8.300 nan 0.000 0.554 10 R N 2.521 123.100 120.500 0.131 0.000 2.590 10 R HA 0.392 4.733 4.340 0.001 0.000 0.274 10 R C -0.177 176.118 176.300 -0.008 0.000 1.061 10 R CA -0.183 55.931 56.100 0.023 0.000 1.081 10 R CB 0.801 31.104 30.300 0.005 0.000 0.984 10 R HN 0.527 nan 8.270 nan 0.000 0.448 11 V N -0.844 119.032 119.914 -0.063 0.000 3.158 11 V HA 0.497 4.618 4.120 0.001 0.000 0.315 11 V C -0.151 175.901 176.094 -0.071 0.000 1.148 11 V CA -1.412 60.834 62.300 -0.090 0.000 1.042 11 V CB 1.610 33.312 31.823 -0.202 0.000 1.101 11 V HN 0.511 nan 8.190 nan 0.000 0.448 12 K N 2.069 122.423 120.400 -0.076 0.000 2.436 12 K HA 0.093 4.413 4.320 0.001 0.000 0.282 12 K C 0.293 176.914 176.600 0.035 0.000 1.044 12 K CA 0.488 56.767 56.287 -0.014 0.000 1.028 12 K CB 0.100 32.601 32.500 0.001 0.000 0.919 12 K HN 0.916 nan 8.250 nan 0.000 0.474 13 E N 4.638 124.862 120.200 0.040 0.000 2.392 13 E HA -0.085 4.266 4.350 0.001 0.000 0.264 13 E C -0.562 176.095 176.600 0.095 0.000 1.024 13 E CA 0.094 56.522 56.400 0.046 0.000 0.903 13 E CB 0.314 30.032 29.700 0.031 0.000 0.963 13 E HN 0.763 nan 8.360 nan 0.000 0.432 14 N N 2.596 121.344 118.700 0.081 0.000 2.716 14 N HA -0.278 4.462 4.740 0.001 0.000 0.250 14 N C -0.430 175.169 175.510 0.148 0.000 1.033 14 N CA 0.777 53.880 53.050 0.089 0.000 0.727 14 N CB -1.840 36.682 38.487 0.059 0.000 0.950 14 N HN 0.428 nan 8.380 nan 0.000 0.541 15 F N 1.609 121.595 119.950 0.060 0.000 2.629 15 F HA 0.047 4.575 4.527 0.001 0.000 0.377 15 F C 0.814 176.699 175.800 0.141 0.000 1.101 15 F CA -0.014 58.061 58.000 0.125 0.000 1.301 15 F CB 0.499 39.526 39.000 0.045 0.000 1.062 15 F HN 0.024 nan 8.300 nan 0.000 0.583 16 D N 6.479 126.455 120.400 -0.707 0.000 2.472 16 D HA 0.155 4.795 4.640 0.001 0.000 0.234 16 D C 0.700 176.525 176.300 -0.792 0.000 1.088 16 D CA -0.256 53.380 54.000 -0.606 0.000 0.882 16 D CB 0.903 41.376 40.800 -0.544 0.000 1.037 16 D HN 0.671 nan 8.370 nan 0.000 0.520 17 K N 1.630 121.712 120.400 -0.529 0.000 2.044 17 K HA -0.195 4.125 4.320 0.001 0.000 0.210 17 K C 1.852 178.411 176.600 -0.068 0.000 1.049 17 K CA 1.647 57.814 56.287 -0.201 0.000 0.927 17 K CB 0.065 32.602 32.500 0.062 0.000 0.713 17 K HN 0.385 nan 8.250 nan 0.000 0.443 18 A N 1.322 124.084 122.820 -0.097 0.000 1.933 18 A HA -0.183 4.137 4.320 0.001 0.000 0.218 18 A C 2.100 179.642 177.584 -0.071 0.000 1.175 18 A CA 1.559 53.562 52.037 -0.056 0.000 0.628 18 A CB -0.422 18.536 19.000 -0.070 0.000 0.814 18 A HN 0.222 nan 8.150 nan 0.000 0.444 19 R N -2.218 118.176 120.500 -0.177 0.000 2.189 19 R HA -0.017 4.323 4.340 0.001 0.000 0.218 19 R C 1.554 177.906 176.300 0.087 0.000 1.074 19 R CA 1.001 56.972 56.100 -0.215 0.000 0.991 19 R CB -0.305 29.579 30.300 -0.693 0.000 0.883 19 R HN 0.481 nan 8.270 nan 0.000 0.457 20 F N 0.810 120.790 119.950 0.050 0.000 2.661 20 F HA 0.298 4.825 4.527 0.001 0.000 0.298 20 F C 0.831 176.760 175.800 0.216 0.000 1.137 20 F CA -0.063 58.108 58.000 0.284 0.000 1.454 20 F CB -0.161 38.982 39.000 0.238 0.000 1.103 20 F HN -0.015 nan 8.300 nan 0.000 0.577 21 A N 0.357 123.251 122.820 0.123 0.000 2.429 21 A HA 0.489 4.810 4.320 0.001 0.000 0.242 21 A C 0.932 178.460 177.584 -0.093 0.000 1.088 21 A CA 0.640 52.721 52.037 0.072 0.000 0.784 21 A CB -0.845 18.184 19.000 0.049 0.000 1.038 21 A HN 0.953 nan 8.150 nan 0.000 0.501 22 G N -0.898 107.856 108.800 -0.077 0.000 2.396 22 G HA2 0.213 4.174 3.960 0.001 0.000 0.254 22 G HA3 0.213 4.174 3.960 0.001 0.000 0.254 22 G C -0.302 174.434 174.900 -0.273 0.000 1.248 22 G CA -0.246 44.727 45.100 -0.212 0.000 1.033 22 G HN 1.301 nan 8.290 nan 0.000 0.502 23 T N 0.686 114.995 114.554 -0.408 0.000 2.780 23 T HA 0.532 4.883 4.350 0.001 0.000 0.294 23 T C -0.846 173.471 174.700 -0.639 0.000 0.949 23 T CA 0.524 62.365 62.100 -0.432 0.000 1.074 23 T CB 0.679 69.306 68.868 -0.403 0.000 0.910 23 T HN 0.479 nan 8.240 nan 0.000 0.501 24 W N 2.522 123.581 121.300 -0.402 0.000 2.619 24 W HA 0.466 5.126 4.660 0.000 0.000 0.327 24 W C -1.009 175.385 176.519 -0.209 0.000 1.027 24 W CA -1.112 56.041 57.345 -0.319 0.000 1.233 24 W CB 1.098 30.208 29.460 -0.584 0.000 1.370 24 W HN 0.627 nan 8.180 nan 0.000 0.453 25 Y N 2.452 122.976 120.300 0.373 0.000 2.316 25 Y HA 0.494 5.045 4.550 0.001 0.000 0.331 25 Y C 0.773 176.996 175.900 0.539 0.000 1.083 25 Y CA -0.904 57.380 58.100 0.308 0.000 1.206 25 Y CB 0.874 39.333 38.460 -0.002 0.000 1.195 25 Y HN 0.450 nan 8.280 nan 0.000 0.497 26 A N 4.894 128.120 122.820 0.676 0.000 2.404 26 A HA 0.324 4.644 4.320 0.001 0.000 0.273 26 A C 0.573 178.453 177.584 0.492 0.000 1.144 26 A CA -0.431 51.899 52.037 0.488 0.000 0.806 26 A CB 0.239 19.421 19.000 0.303 0.000 1.080 26 A HN 0.864 nan 8.150 nan 0.000 0.509 27 M N 1.229 121.053 119.600 0.373 0.000 2.571 27 M HA 0.300 4.781 4.480 0.001 0.000 0.259 27 M C 0.703 177.152 176.300 0.247 0.000 1.205 27 M CA 0.899 56.379 55.300 0.300 0.000 1.138 27 M CB -0.721 31.988 32.600 0.182 0.000 1.329 27 M HN 0.820 nan 8.290 nan 0.000 0.503 28 A N 1.470 124.445 122.820 0.257 0.000 2.594 28 A HA 0.730 5.050 4.320 0.001 0.000 0.295 28 A C -0.943 176.821 177.584 0.301 0.000 1.071 28 A CA -0.701 51.484 52.037 0.246 0.000 0.685 28 A CB 2.016 21.132 19.000 0.193 0.000 1.285 28 A HN 0.259 nan 8.150 nan 0.000 0.405 29 K N 0.661 121.218 120.400 0.261 0.000 2.536 29 K HA 0.675 4.996 4.320 0.001 0.000 0.269 29 K C -1.390 175.133 176.600 -0.128 0.000 0.965 29 K CA -1.003 55.319 56.287 0.058 0.000 0.860 29 K CB 1.971 34.383 32.500 -0.146 0.000 1.423 29 K HN 0.404 nan 8.250 nan 0.000 0.438 30 K N 2.089 122.194 120.400 -0.492 0.000 2.307 30 K HA 0.225 4.545 4.320 0.001 0.000 0.263 30 K C -1.327 174.982 176.600 -0.485 0.000 0.973 30 K CA -0.361 55.553 56.287 -0.622 0.000 0.846 30 K CB 1.334 33.225 32.500 -1.015 0.000 1.100 30 K HN 0.712 nan 8.250 nan 0.000 0.438 31 D N 4.884 125.035 120.400 -0.416 0.000 2.283 31 D HA 0.380 5.021 4.640 0.001 0.000 0.248 31 D C -2.001 173.984 176.300 -0.525 0.000 1.072 31 D CA -1.315 52.339 54.000 -0.577 0.000 0.929 31 D CB 1.355 41.954 40.800 -0.335 0.000 1.182 31 D HN 0.348 nan 8.370 nan 0.000 0.433 32 P HA 0.242 nan 4.420 nan 0.000 0.301 32 P C -0.646 176.492 177.300 -0.270 0.000 1.309 32 P CA -0.588 62.277 63.100 -0.392 0.000 0.782 32 P CB 1.040 32.519 31.700 -0.369 0.000 1.282 33 E N -0.610 119.496 120.200 -0.157 0.000 2.398 33 E HA 0.391 4.741 4.350 0.001 0.000 0.263 33 E C 0.785 177.347 176.600 -0.065 0.000 1.046 33 E CA 0.573 56.916 56.400 -0.094 0.000 0.908 33 E CB -0.329 29.336 29.700 -0.058 0.000 0.963 33 E HN 0.805 nan 8.360 nan 0.000 0.431 34 G N 1.323 110.103 108.800 -0.034 0.000 2.615 34 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 34 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 34 G C -0.476 174.446 174.900 0.036 0.000 1.339 34 G CA -0.842 44.261 45.100 0.004 0.000 0.884 34 G HN 0.422 nan 8.290 nan 0.000 0.559 35 L N -0.275 120.989 121.223 0.068 0.000 2.439 35 L HA 0.666 5.007 4.340 0.001 0.000 0.269 35 L C 0.233 177.222 176.870 0.200 0.000 1.179 35 L CA -0.060 54.842 54.840 0.102 0.000 0.828 35 L CB 0.672 42.784 42.059 0.089 0.000 1.106 35 L HN 0.621 nan 8.230 nan 0.000 0.467 36 F N 1.623 121.546 119.950 -0.045 0.000 2.719 36 F HA 0.395 4.922 4.527 0.001 0.000 0.309 36 F C -0.759 175.018 175.800 -0.037 0.000 1.138 36 F CA -0.801 57.149 58.000 -0.082 0.000 0.943 36 F CB 1.139 40.054 39.000 -0.140 0.000 1.304 36 F HN 0.101 nan 8.300 nan 0.000 0.445 37 L N 4.354 125.200 121.223 -0.628 0.000 2.514 37 L HA 0.040 4.381 4.340 0.001 0.000 0.280 37 L C 0.651 177.437 176.870 -0.141 0.000 1.223 37 L CA 0.164 54.795 54.840 -0.349 0.000 0.864 37 L CB 0.425 42.240 42.059 -0.407 0.000 1.118 37 L HN 0.674 nan 8.230 nan 0.000 0.494 38 Q N 1.419 121.182 119.800 -0.062 0.000 2.389 38 Q HA 0.114 4.454 4.340 0.001 0.000 0.201 38 Q C -0.253 175.736 176.000 -0.019 0.000 0.956 38 Q CA 0.750 56.545 55.803 -0.013 0.000 0.871 38 Q CB 0.500 29.215 28.738 -0.038 0.000 0.990 38 Q HN 0.913 nan 8.270 nan 0.000 0.554 39 D N -2.274 118.086 120.400 -0.066 0.000 2.838 39 D HA 0.162 4.803 4.640 0.001 0.000 0.334 39 D C -0.680 175.542 176.300 -0.131 0.000 1.315 39 D CA -0.682 53.258 54.000 -0.100 0.000 0.917 39 D CB -0.017 40.716 40.800 -0.112 0.000 1.435 39 D HN -0.044 nan 8.370 nan 0.000 0.517 40 N N -0.820 117.731 118.700 -0.248 0.000 2.727 40 N HA -0.166 4.575 4.740 0.001 0.000 0.249 40 N C -0.746 174.763 175.510 -0.002 0.000 1.048 40 N CA 0.563 53.516 53.050 -0.162 0.000 0.714 40 N CB -1.147 37.345 38.487 0.008 0.000 0.959 40 N HN 0.457 nan 8.380 nan 0.000 0.544 41 I N 0.891 121.459 120.570 -0.003 0.000 2.315 41 I HA 0.291 4.461 4.170 0.001 0.000 0.291 41 I C 0.414 176.717 176.117 0.310 0.000 1.006 41 I CA -0.567 60.807 61.300 0.125 0.000 1.265 41 I CB 1.485 39.529 38.000 0.072 0.000 1.387 41 I HN -0.241 nan 8.210 nan 0.000 0.475 42 V N 5.507 125.527 119.914 0.178 0.000 2.638 42 V HA 0.732 4.852 4.120 0.001 0.000 0.306 42 V C -0.026 176.067 176.094 -0.002 0.000 1.052 42 V CA -0.612 61.745 62.300 0.095 0.000 0.885 42 V CB 1.697 33.528 31.823 0.012 0.000 0.999 42 V HN 0.814 nan 8.190 nan 0.000 0.424 43 A N 3.077 125.890 122.820 -0.012 0.000 2.337 43 A HA 0.936 5.256 4.320 0.001 0.000 0.331 43 A C -0.648 176.908 177.584 -0.046 0.000 1.137 43 A CA -0.572 51.433 52.037 -0.053 0.000 0.807 43 A CB 1.644 20.634 19.000 -0.017 0.000 1.250 43 A HN 0.854 nan 8.150 nan 0.000 0.468 44 E N 0.915 121.061 120.200 -0.091 0.000 2.235 44 E HA 0.567 4.917 4.350 0.001 0.000 0.252 44 E C -1.884 174.682 176.600 -0.057 0.000 0.886 44 E CA -0.185 56.184 56.400 -0.051 0.000 0.767 44 E CB 0.340 29.983 29.700 -0.094 0.000 1.205 44 E HN 0.372 nan 8.360 nan 0.000 0.421 45 F N 1.985 121.900 119.950 -0.059 0.000 2.385 45 F HA 0.568 5.095 4.527 0.001 0.000 0.336 45 F C 0.461 176.248 175.800 -0.021 0.000 1.100 45 F CA -0.193 57.800 58.000 -0.010 0.000 1.116 45 F CB 1.846 40.875 39.000 0.049 0.000 1.166 45 F HN 0.263 nan 8.300 nan 0.000 0.511 46 S N 1.182 116.960 115.700 0.129 0.000 2.569 46 S HA 0.797 5.268 4.470 0.001 0.000 0.280 46 S C -1.291 173.349 174.600 0.067 0.000 1.111 46 S CA -0.784 57.458 58.200 0.070 0.000 0.887 46 S CB 2.269 65.483 63.200 0.022 0.000 1.095 46 S HN 0.264 nan 8.310 nan 0.000 0.476 47 V N 2.927 122.874 119.914 0.056 0.000 2.577 47 V HA 0.386 4.507 4.120 0.001 0.000 0.303 47 V C -0.604 175.527 176.094 0.061 0.000 1.042 47 V CA -0.991 61.340 62.300 0.052 0.000 0.872 47 V CB 1.867 33.724 31.823 0.055 0.000 0.998 47 V HN 1.008 nan 8.190 nan 0.000 0.423 48 D N 2.398 122.852 120.400 0.090 0.000 2.447 48 D HA 0.160 4.801 4.640 0.001 0.000 0.265 48 D C 0.961 177.310 176.300 0.082 0.000 1.250 48 D CA -0.531 53.525 54.000 0.093 0.000 1.046 48 D CB 0.886 41.764 40.800 0.130 0.000 1.095 48 D HN 0.457 nan 8.370 nan 0.000 0.555 49 E N -1.211 119.030 120.200 0.068 0.000 2.209 49 E HA -0.151 4.199 4.350 0.001 0.000 0.196 49 E C 0.754 177.392 176.600 0.063 0.000 0.993 49 E CA 1.160 57.592 56.400 0.054 0.000 0.819 49 E CB -0.194 29.532 29.700 0.042 0.000 0.745 49 E HN 0.485 nan 8.360 nan 0.000 0.477 50 N N -1.482 117.269 118.700 0.085 0.000 2.268 50 N HA 0.144 4.884 4.740 0.001 0.000 0.204 50 N C 0.313 175.897 175.510 0.122 0.000 1.124 50 N CA 0.306 53.410 53.050 0.090 0.000 0.838 50 N CB 1.116 39.654 38.487 0.085 0.000 0.994 50 N HN 0.207 nan 8.380 nan 0.000 0.489 51 G N 0.939 109.816 108.800 0.127 0.000 2.157 51 G HA2 -0.304 3.657 3.960 0.001 0.000 0.248 51 G HA3 -0.304 3.657 3.960 0.001 0.000 0.248 51 G C -0.185 174.838 174.900 0.205 0.000 0.979 51 G CA -0.208 44.976 45.100 0.140 0.000 0.650 51 G HN 0.608 nan 8.290 nan 0.000 0.529 52 H N 0.287 119.431 119.070 0.124 0.000 2.742 52 H HA 0.556 5.113 4.556 0.001 0.000 0.302 52 H C 0.428 175.851 175.328 0.158 0.000 1.069 52 H CA -0.222 55.919 56.048 0.155 0.000 1.446 52 H CB 0.575 30.417 29.762 0.134 0.000 1.462 52 H HN 0.367 nan 8.280 nan 0.000 0.499 53 M N 4.718 124.147 119.600 -0.284 0.000 2.277 53 M HA 0.236 4.716 4.480 0.001 0.000 0.350 53 M C -0.756 175.391 176.300 -0.255 0.000 1.180 53 M CA -0.165 55.015 55.300 -0.199 0.000 1.103 53 M CB 0.865 33.364 32.600 -0.170 0.000 1.577 53 M HN 0.692 nan 8.290 nan 0.000 0.459 54 S N 2.955 118.633 115.700 -0.036 0.000 2.671 54 S HA 1.007 5.477 4.470 0.001 0.000 0.277 54 S C -1.311 173.275 174.600 -0.023 0.000 1.165 54 S CA -0.665 57.547 58.200 0.019 0.000 0.822 54 S CB 1.811 64.966 63.200 -0.075 0.000 1.150 54 S HN 1.073 nan 8.310 nan 0.000 0.479 55 A N 0.695 123.397 122.820 -0.197 0.000 2.606 55 A HA 0.885 5.205 4.320 0.001 0.000 0.293 55 A C -0.289 177.074 177.584 -0.369 0.000 1.082 55 A CA -0.411 51.370 52.037 -0.427 0.000 0.685 55 A CB 1.146 19.544 19.000 -1.004 0.000 1.284 55 A HN 1.673 nan 8.150 nan 0.000 0.408 56 T N -1.124 113.245 114.554 -0.308 0.000 2.950 56 T HA 0.912 5.263 4.350 0.001 0.000 0.288 56 T C -0.202 174.354 174.700 -0.241 0.000 1.035 56 T CA -0.144 61.800 62.100 -0.260 0.000 1.028 56 T CB 1.795 70.556 68.868 -0.179 0.000 1.109 56 T HN 2.271 nan 8.240 nan 0.000 0.514 57 A N 1.587 124.287 122.820 -0.201 0.000 2.547 57 A HA 0.720 5.041 4.320 0.001 0.000 0.297 57 A C -0.979 176.539 177.584 -0.109 0.000 1.056 57 A CA -1.108 50.839 52.037 -0.151 0.000 0.688 57 A CB 1.400 20.298 19.000 -0.171 0.000 1.282 57 A HN 0.819 nan 8.150 nan 0.000 0.400 58 K N 0.903 121.266 120.400 -0.061 0.000 2.316 58 K HA 0.796 5.117 4.320 0.001 0.000 0.251 58 K C -0.228 176.368 176.600 -0.007 0.000 0.934 58 K CA -0.712 55.559 56.287 -0.026 0.000 0.802 58 K CB 2.696 35.199 32.500 0.005 0.000 1.171 58 K HN 1.207 nan 8.250 nan 0.000 0.426 59 G N 1.295 110.094 108.800 -0.003 0.000 2.579 59 G HA2 0.251 4.211 3.960 0.001 0.000 0.292 59 G HA3 0.251 4.211 3.960 0.001 0.000 0.292 59 G C -1.374 173.526 174.900 -0.000 0.000 1.484 59 G CA -0.986 44.111 45.100 -0.006 0.000 0.813 59 G HN 0.381 nan 8.290 nan 0.000 0.515 60 R N -0.708 119.773 120.500 -0.032 0.000 2.490 60 R HA 0.540 4.881 4.340 0.001 0.000 0.280 60 R C -0.585 175.672 176.300 -0.070 0.000 1.077 60 R CA -0.351 55.698 56.100 -0.086 0.000 1.065 60 R CB 1.708 31.836 30.300 -0.286 0.000 1.003 60 R HN 0.477 nan 8.270 nan 0.000 0.470 61 V N 3.446 123.345 119.914 -0.025 0.000 2.888 61 V HA 0.391 4.512 4.120 0.001 0.000 0.309 61 V C -1.078 175.035 176.094 0.033 0.000 1.114 61 V CA -0.993 61.306 62.300 -0.003 0.000 0.940 61 V CB 2.192 34.025 31.823 0.017 0.000 1.021 61 V HN 0.748 nan 8.190 nan 0.000 0.426 62 R N 6.381 126.896 120.500 0.025 0.000 2.254 62 R HA 0.580 4.921 4.340 0.001 0.000 0.318 62 R C -0.624 175.699 176.300 0.039 0.000 1.031 62 R CA -0.582 55.543 56.100 0.043 0.000 0.905 62 R CB 1.157 31.471 30.300 0.023 0.000 1.050 62 R HN 0.639 nan 8.270 nan 0.000 0.456 63 L N 2.943 124.186 121.223 0.034 0.000 2.475 63 L HA 0.113 4.454 4.340 0.001 0.000 0.253 63 L C 1.942 178.752 176.870 -0.101 0.000 1.198 63 L CA -0.499 54.324 54.840 -0.028 0.000 0.814 63 L CB 0.295 42.293 42.059 -0.100 0.000 1.134 63 L HN 0.580 nan 8.230 nan 0.000 0.478 64 L N 0.855 122.007 121.223 -0.119 0.000 2.197 64 L HA -0.258 4.083 4.340 0.001 0.000 0.215 64 L C 1.676 178.431 176.870 -0.191 0.000 1.095 64 L CA 1.317 56.080 54.840 -0.128 0.000 0.764 64 L CB -0.773 41.215 42.059 -0.118 0.000 0.897 64 L HN 0.816 nan 8.230 nan 0.000 0.436 65 N N -0.188 118.306 118.700 -0.343 0.000 2.314 65 N HA -0.089 4.652 4.740 0.001 0.000 0.200 65 N C 0.730 176.050 175.510 -0.317 0.000 1.135 65 N CA 0.678 53.455 53.050 -0.455 0.000 0.835 65 N CB -0.584 37.329 38.487 -0.957 0.000 0.989 65 N HN 0.496 nan 8.380 nan 0.000 0.478 66 N N -1.911 116.702 118.700 -0.145 0.000 2.936 66 N HA -0.184 4.556 4.740 0.001 0.000 0.236 66 N C -1.287 174.325 175.510 0.171 0.000 0.930 66 N CA 0.719 53.777 53.050 0.014 0.000 0.966 66 N CB -1.549 36.954 38.487 0.027 0.000 1.090 66 N HN 0.213 nan 8.380 nan 0.000 0.592 67 W N 1.583 122.874 121.300 -0.015 0.000 2.257 67 W HA 0.284 4.944 4.660 0.001 0.000 0.337 67 W C 0.356 176.882 176.519 0.012 0.000 1.321 67 W CA -0.114 57.230 57.345 -0.001 0.000 1.267 67 W CB -0.302 29.142 29.460 -0.027 0.000 1.187 67 W HN 0.132 nan 8.180 nan 0.000 0.565 68 D N 2.340 122.889 120.400 0.249 0.000 2.467 68 D HA 0.285 4.926 4.640 0.001 0.000 0.220 68 D C -0.415 176.004 176.300 0.200 0.000 1.103 68 D CA -0.066 54.004 54.000 0.116 0.000 0.886 68 D CB 0.547 41.328 40.800 -0.033 0.000 1.025 68 D HN 0.098 nan 8.370 nan 0.000 0.514 69 V N 0.153 120.199 119.914 0.220 0.000 2.834 69 V HA 0.527 4.648 4.120 0.001 0.000 0.313 69 V C 0.126 176.373 176.094 0.255 0.000 1.060 69 V CA -0.948 61.526 62.300 0.290 0.000 0.989 69 V CB 1.600 33.625 31.823 0.336 0.000 1.041 69 V HN 0.424 nan 8.190 nan 0.000 0.459 70 c N 3.813 122.584 118.600 0.284 0.000 2.349 70 c HA 0.736 5.307 4.570 0.001 0.000 0.348 70 c C 0.997 175.171 174.090 0.139 0.000 1.223 70 c CA 0.012 56.466 56.329 0.208 0.000 1.746 70 c CB -0.815 41.818 42.510 0.206 0.000 2.360 70 c HN 1.167 nan 8.230 nan 0.000 0.533 71 A N 3.496 126.369 122.820 0.089 0.000 2.331 71 A HA 0.505 4.825 4.320 0.001 0.000 0.283 71 A C -0.427 177.156 177.584 -0.002 0.000 1.142 71 A CA -0.269 51.793 52.037 0.041 0.000 0.812 71 A CB 0.330 19.342 19.000 0.020 0.000 1.074 71 A HN 0.853 nan 8.150 nan 0.000 0.497 72 D N 2.567 122.951 120.400 -0.027 0.000 2.427 72 D HA 0.457 5.097 4.640 0.001 0.000 0.226 72 D C -0.152 176.088 176.300 -0.102 0.000 1.076 72 D CA -0.012 53.954 54.000 -0.057 0.000 0.849 72 D CB 0.742 41.517 40.800 -0.042 0.000 1.052 72 D HN 0.349 nan 8.370 nan 0.000 0.515 73 M N 1.634 121.150 119.600 -0.141 0.000 2.537 73 M HA 0.549 5.030 4.480 0.001 0.000 0.324 73 M C -0.565 175.538 176.300 -0.328 0.000 1.187 73 M CA -1.067 54.110 55.300 -0.205 0.000 0.993 73 M CB 1.741 34.237 32.600 -0.172 0.000 1.666 73 M HN -0.002 nan 8.290 nan 0.000 0.461 74 V N 0.658 120.240 119.914 -0.554 0.000 2.588 74 V HA 0.879 5.000 4.120 0.001 0.000 0.304 74 V C 0.161 175.704 176.094 -0.918 0.000 1.042 74 V CA -0.749 61.079 62.300 -0.788 0.000 0.877 74 V CB 1.911 33.074 31.823 -1.100 0.000 0.996 74 V HN 1.018 nan 8.190 nan 0.000 0.425 75 G N 1.019 109.399 108.800 -0.699 0.000 2.571 75 G HA2 0.639 4.599 3.960 0.001 0.000 0.304 75 G HA3 0.639 4.599 3.960 0.001 0.000 0.304 75 G C -1.000 173.510 174.900 -0.651 0.000 1.314 75 G CA -0.582 44.100 45.100 -0.696 0.000 0.975 75 G HN 0.648 nan 8.290 nan 0.000 0.485 76 T N 0.338 114.598 114.554 -0.490 0.000 2.824 76 T HA 0.662 5.013 4.350 0.001 0.000 0.282 76 T C -1.309 173.216 174.700 -0.292 0.000 0.993 76 T CA -0.502 61.481 62.100 -0.194 0.000 0.967 76 T CB 0.438 69.451 68.868 0.242 0.000 0.960 76 T HN 0.217 nan 8.240 nan 0.000 0.441 77 F N 2.850 122.842 119.950 0.069 0.000 2.427 77 F HA 0.430 4.958 4.527 0.001 0.000 0.346 77 F C 1.053 177.072 175.800 0.365 0.000 1.120 77 F CA -0.733 57.343 58.000 0.125 0.000 1.033 77 F CB 1.897 40.768 39.000 -0.215 0.000 1.126 77 F HN 0.366 nan 8.300 nan 0.000 0.462 78 T N 2.792 117.681 114.554 0.559 0.000 2.767 78 T HA 0.217 4.567 4.350 0.001 0.000 0.284 78 T C -0.578 174.433 174.700 0.519 0.000 0.973 78 T CA -0.767 61.619 62.100 0.476 0.000 0.996 78 T CB 0.458 69.508 68.868 0.303 0.000 0.927 78 T HN 0.422 nan 8.240 nan 0.000 0.456 79 D N 2.430 123.091 120.400 0.436 0.000 2.423 79 D HA 0.350 4.991 4.640 0.001 0.000 0.238 79 D C 0.941 177.264 176.300 0.037 0.000 1.142 79 D CA 0.358 54.467 54.000 0.182 0.000 0.884 79 D CB 0.662 41.579 40.800 0.194 0.000 1.199 79 D HN 0.582 nan 8.370 nan 0.000 0.438 80 T N -1.949 112.525 114.554 -0.133 0.000 2.773 80 T HA 0.359 4.710 4.350 0.001 0.000 0.278 80 T C 0.887 175.525 174.700 -0.102 0.000 1.011 80 T CA -0.769 61.282 62.100 -0.081 0.000 1.014 80 T CB 1.123 69.943 68.868 -0.081 0.000 1.293 80 T HN 0.377 nan 8.240 nan 0.000 0.554 81 E N -0.064 120.091 120.200 -0.075 0.000 2.409 81 E HA -0.023 4.328 4.350 0.001 0.000 0.198 81 E C 0.305 176.841 176.600 -0.106 0.000 1.024 81 E CA 0.733 57.092 56.400 -0.068 0.000 0.861 81 E CB -0.069 29.603 29.700 -0.047 0.000 0.788 81 E HN 0.580 nan 8.360 nan 0.000 0.521 82 D N 0.481 120.779 120.400 -0.170 0.000 2.329 82 D HA 0.129 4.769 4.640 0.001 0.000 0.232 82 D C -1.790 174.355 176.300 -0.259 0.000 1.088 82 D CA -2.736 51.137 54.000 -0.211 0.000 0.835 82 D CB 1.613 42.236 40.800 -0.296 0.000 1.078 82 D HN -0.166 nan 8.370 nan 0.000 0.495 83 P HA -0.034 nan 4.420 nan 0.000 0.225 83 P C 0.622 177.833 177.300 -0.147 0.000 1.148 83 P CA 0.623 63.657 63.100 -0.110 0.000 0.779 83 P CB 0.307 32.044 31.700 0.061 0.000 0.780 84 A N -1.248 121.437 122.820 -0.225 0.000 2.308 84 A HA 0.094 4.414 4.320 0.001 0.000 0.217 84 A C 0.792 178.133 177.584 -0.405 0.000 1.216 84 A CA 0.293 52.136 52.037 -0.324 0.000 0.864 84 A CB -0.291 18.551 19.000 -0.263 0.000 0.902 84 A HN 0.116 nan 8.150 nan 0.000 0.499 85 K N -0.137 119.931 120.400 -0.553 0.000 2.307 85 K HA 0.621 4.942 4.320 0.001 0.000 0.263 85 K C -1.626 174.741 176.600 -0.388 0.000 0.973 85 K CA -0.221 55.820 56.287 -0.411 0.000 0.846 85 K CB 1.421 33.519 32.500 -0.670 0.000 1.100 85 K HN 0.209 nan 8.250 nan 0.000 0.438 86 F N 1.082 121.218 119.950 0.311 0.000 2.598 86 F HA 0.422 4.950 4.527 0.001 0.000 0.327 86 F C 0.313 176.362 175.800 0.414 0.000 1.057 86 F CA -1.136 57.079 58.000 0.359 0.000 0.957 86 F CB 1.316 40.590 39.000 0.456 0.000 1.278 86 F HN 0.022 nan 8.300 nan 0.000 0.484 87 K N 2.313 123.029 120.400 0.527 0.000 2.213 87 K HA 0.387 4.707 4.320 0.001 0.000 0.270 87 K C -0.901 175.919 176.600 0.368 0.000 1.002 87 K CA -0.286 56.240 56.287 0.399 0.000 0.868 87 K CB 1.713 34.379 32.500 0.277 0.000 1.093 87 K HN 0.698 nan 8.250 nan 0.000 0.454 88 M N 3.327 123.103 119.600 0.293 0.000 2.066 88 M HA 0.184 4.664 4.480 0.001 0.000 0.340 88 M C -0.409 175.968 176.300 0.129 0.000 1.053 88 M CA -0.515 54.800 55.300 0.026 0.000 0.983 88 M CB 0.695 33.285 32.600 -0.016 0.000 1.520 88 M HN 0.353 nan 8.290 nan 0.000 0.428 89 K N 5.502 125.948 120.400 0.076 0.000 2.258 89 K HA 0.312 4.632 4.320 0.001 0.000 0.284 89 K C -1.826 174.887 176.600 0.188 0.000 1.051 89 K CA -0.246 56.141 56.287 0.167 0.000 0.923 89 K CB 0.645 33.273 32.500 0.213 0.000 1.046 89 K HN 0.673 nan 8.250 nan 0.000 0.474 90 Y N 1.620 122.004 120.300 0.140 0.000 2.581 90 Y HA 0.748 5.298 4.550 0.001 0.000 0.345 90 Y C -1.428 174.618 175.900 0.243 0.000 1.036 90 Y CA -1.324 56.745 58.100 -0.052 0.000 1.042 90 Y CB 0.883 39.254 38.460 -0.150 0.000 1.289 90 Y HN 0.720 nan 8.280 nan 0.000 0.471 91 W N 0.267 121.588 121.300 0.035 0.000 2.989 91 W HA 0.843 5.504 4.660 0.000 0.000 0.344 91 W C -1.208 175.318 176.519 0.011 0.000 1.233 91 W CA -1.673 55.652 57.345 -0.033 0.000 1.187 91 W CB 0.933 30.338 29.460 -0.092 0.000 1.443 91 W HN 0.866 nan 8.180 nan 0.000 0.573 92 G N 0.032 108.932 108.800 0.166 0.000 2.509 92 G HA2 0.448 4.409 3.960 0.001 0.000 0.328 92 G HA3 0.448 4.409 3.960 0.001 0.000 0.328 92 G C 0.017 174.961 174.900 0.075 0.000 1.194 92 G CA -0.334 44.771 45.100 0.009 0.000 0.967 92 G HN 1.459 nan 8.290 nan 0.000 0.488 93 V N -0.543 119.364 119.914 -0.012 0.000 2.719 93 V HA 0.388 4.509 4.120 0.001 0.000 0.252 93 V C 1.397 177.460 176.094 -0.052 0.000 1.065 93 V CA 1.516 63.833 62.300 0.028 0.000 1.086 93 V CB -0.757 31.076 31.823 0.017 0.000 0.700 93 V HN 0.937 nan 8.190 nan 0.000 0.467 94 A N 0.879 123.583 122.820 -0.193 0.000 2.354 94 A HA 0.530 4.851 4.320 0.001 0.000 0.269 94 A C 1.548 178.880 177.584 -0.419 0.000 1.109 94 A CA 0.409 52.200 52.037 -0.410 0.000 0.800 94 A CB 0.747 19.200 19.000 -0.912 0.000 1.045 94 A HN 0.929 nan 8.150 nan 0.000 0.489 95 S N 1.444 116.983 115.700 -0.268 0.000 2.453 95 S HA -0.128 4.342 4.470 0.001 0.000 0.231 95 S C 1.220 175.787 174.600 -0.055 0.000 1.005 95 S CA 1.420 59.562 58.200 -0.097 0.000 0.949 95 S CB -0.706 62.497 63.200 0.004 0.000 0.774 95 S HN 1.043 nan 8.310 nan 0.000 0.510 96 F N 1.255 121.246 119.950 0.068 0.000 2.780 96 F HA 0.486 5.014 4.527 0.001 0.000 0.299 96 F C 0.466 176.304 175.800 0.063 0.000 1.146 96 F CA -0.982 57.052 58.000 0.057 0.000 1.428 96 F CB -0.818 38.218 39.000 0.060 0.000 1.115 96 F HN 0.030 nan 8.300 nan 0.000 0.583 97 L N 1.423 122.575 121.223 -0.118 0.000 2.436 97 L HA 0.177 4.517 4.340 0.001 0.000 0.265 97 L C 0.789 177.712 176.870 0.090 0.000 1.168 97 L CA -0.485 54.375 54.840 0.033 0.000 0.815 97 L CB 0.473 42.496 42.059 -0.059 0.000 1.109 97 L HN 0.172 nan 8.230 nan 0.000 0.462 98 Q N 2.166 122.050 119.800 0.140 0.000 2.349 98 Q HA 0.068 4.409 4.340 0.001 0.000 0.287 98 Q C -1.067 175.018 176.000 0.141 0.000 1.044 98 Q CA 0.597 56.496 55.803 0.160 0.000 0.918 98 Q CB 0.632 29.510 28.738 0.232 0.000 1.242 98 Q HN 0.452 nan 8.270 nan 0.000 0.405 99 K N 1.435 121.827 120.400 -0.013 0.000 2.318 99 K HA 0.822 5.143 4.320 0.001 0.000 0.249 99 K C -0.544 175.749 176.600 -0.512 0.000 0.942 99 K CA -0.640 55.497 56.287 -0.251 0.000 0.808 99 K CB 2.172 34.610 32.500 -0.103 0.000 1.189 99 K HN 0.810 nan 8.250 nan 0.000 0.428 100 G N 0.938 109.119 108.800 -1.030 0.000 2.427 100 G HA2 0.289 4.249 3.960 0.001 0.000 0.306 100 G HA3 0.289 4.249 3.960 0.001 0.000 0.306 100 G C -1.835 172.851 174.900 -0.357 0.000 1.280 100 G CA -0.867 43.892 45.100 -0.569 0.000 0.837 100 G HN 0.538 nan 8.290 nan 0.000 0.482 101 N N 0.822 119.551 118.700 0.048 0.000 2.558 101 N HA 0.479 5.220 4.740 0.001 0.000 0.285 101 N C -2.064 173.605 175.510 0.265 0.000 1.112 101 N CA -0.594 52.559 53.050 0.172 0.000 0.857 101 N CB 2.173 40.720 38.487 0.101 0.000 1.376 101 N HN 0.327 nan 8.380 nan 0.000 0.526 102 D N 0.491 121.106 120.400 0.358 0.000 2.350 102 D HA 0.235 4.875 4.640 0.001 0.000 0.245 102 D C -0.459 175.979 176.300 0.231 0.000 1.036 102 D CA -0.407 53.763 54.000 0.283 0.000 0.848 102 D CB 1.334 42.347 40.800 0.356 0.000 1.307 102 D HN 0.289 nan 8.370 nan 0.000 0.469 103 D N 0.369 120.829 120.400 0.100 0.000 2.478 103 D HA 0.009 4.649 4.640 0.001 0.000 0.234 103 D C -0.119 176.275 176.300 0.157 0.000 1.154 103 D CA 0.902 54.961 54.000 0.099 0.000 0.874 103 D CB 0.289 40.930 40.800 -0.264 0.000 1.198 103 D HN 0.343 nan 8.370 nan 0.000 0.455 104 H N 1.180 120.446 119.070 0.326 0.000 3.172 104 H HA 0.294 4.850 4.556 0.001 0.000 0.322 104 H C -1.475 174.210 175.328 0.594 0.000 1.003 104 H CA -0.765 55.517 56.048 0.390 0.000 1.466 104 H CB 0.321 30.439 29.762 0.593 0.000 1.673 104 H HN 0.201 nan 8.280 nan 0.000 0.512 105 W N 5.917 127.189 121.300 -0.047 0.000 2.529 105 W HA 0.361 5.022 4.660 0.001 0.000 0.321 105 W C -0.846 175.557 176.519 -0.193 0.000 1.047 105 W CA -1.254 56.072 57.345 -0.031 0.000 1.216 105 W CB 1.006 30.516 29.460 0.083 0.000 1.357 105 W HN 0.441 nan 8.180 nan 0.000 0.489 106 I N 6.007 126.505 120.570 -0.121 0.000 2.281 106 I HA 0.004 4.174 4.170 0.001 0.000 0.293 106 I C 1.183 177.192 176.117 -0.180 0.000 1.085 106 I CA -0.635 60.458 61.300 -0.345 0.000 1.257 106 I CB 0.011 37.468 38.000 -0.904 0.000 1.430 106 I HN 0.345 nan 8.210 nan 0.000 0.489 107 I N 3.155 123.695 120.570 -0.051 0.000 2.252 107 I HA -0.085 4.086 4.170 0.001 0.000 0.245 107 I C 0.787 176.876 176.117 -0.047 0.000 1.102 107 I CA 1.381 62.670 61.300 -0.019 0.000 1.385 107 I CB -0.488 37.512 38.000 -0.001 0.000 1.064 107 I HN 0.527 nan 8.210 nan 0.000 0.414 108 D N -1.448 118.916 120.400 -0.058 0.000 2.648 108 D HA 0.407 5.047 4.640 0.001 0.000 0.244 108 D C -1.019 175.144 176.300 -0.229 0.000 1.244 108 D CA -0.153 53.813 54.000 -0.057 0.000 0.772 108 D CB 2.027 42.893 40.800 0.111 0.000 1.379 108 D HN -0.042 nan 8.370 nan 0.000 0.428 109 T N 0.062 114.348 114.554 -0.447 0.000 2.893 109 T HA 0.371 4.721 4.350 0.001 0.000 0.337 109 T C -1.370 172.842 174.700 -0.814 0.000 1.587 109 T CA -0.458 61.127 62.100 -0.857 0.000 1.066 109 T CB 1.015 69.564 68.868 -0.532 0.000 1.414 109 T HN 0.389 nan 8.240 nan 0.000 0.488 110 D N 1.585 121.486 120.400 -0.831 0.000 2.440 110 D HA 0.131 4.772 4.640 0.001 0.000 0.216 110 D C 0.779 177.088 176.300 0.016 0.000 1.150 110 D CA -0.161 53.680 54.000 -0.265 0.000 0.832 110 D CB -0.397 40.400 40.800 -0.004 0.000 0.992 110 D HN 0.673 nan 8.370 nan 0.000 0.502 111 Y N 0.823 121.195 120.300 0.119 0.000 3.651 111 Y HA -0.386 4.164 4.550 0.001 0.000 0.418 111 Y C 1.495 177.469 175.900 0.124 0.000 1.085 111 Y CA 2.059 60.304 58.100 0.243 0.000 2.515 111 Y CB -1.526 37.006 38.460 0.120 0.000 0.884 111 Y HN 0.461 nan 8.280 nan 0.000 0.517 112 E N -1.659 118.662 120.200 0.203 0.000 2.526 112 E HA 0.240 4.591 4.350 0.001 0.000 0.208 112 E C 1.015 177.678 176.600 0.105 0.000 0.997 112 E CA 0.908 57.348 56.400 0.066 0.000 0.961 112 E CB 0.483 30.221 29.700 0.064 0.000 1.030 112 E HN 0.439 nan 8.360 nan 0.000 0.483 113 T N -0.030 114.669 114.554 0.242 0.000 3.232 113 T HA 0.208 4.558 4.350 0.001 0.000 0.259 113 T C -0.238 174.858 174.700 0.660 0.000 0.987 113 T CA 0.205 62.540 62.100 0.391 0.000 1.096 113 T CB 0.120 69.237 68.868 0.414 0.000 1.131 113 T HN 0.294 nan 8.240 nan 0.000 0.445 114 F N 0.737 120.943 119.950 0.427 0.000 2.629 114 F HA 0.922 5.450 4.527 0.001 0.000 0.316 114 F C -1.325 174.598 175.800 0.204 0.000 1.081 114 F CA -2.034 56.192 58.000 0.376 0.000 0.954 114 F CB 1.139 40.035 39.000 -0.173 0.000 1.337 114 F HN 0.142 nan 8.300 nan 0.000 0.474 115 A N 1.169 124.016 122.820 0.044 0.000 2.549 115 A HA 0.774 5.094 4.320 0.001 0.000 0.297 115 A C -2.119 175.555 177.584 0.149 0.000 1.061 115 A CA -0.836 51.078 52.037 -0.204 0.000 0.690 115 A CB 1.735 20.433 19.000 -0.503 0.000 1.287 115 A HN 0.951 nan 8.150 nan 0.000 0.402 116 V N 2.717 122.694 119.914 0.106 0.000 2.444 116 V HA 0.520 4.640 4.120 0.001 0.000 0.294 116 V C -0.165 175.984 176.094 0.093 0.000 1.022 116 V CA -0.534 61.843 62.300 0.128 0.000 0.850 116 V CB 1.413 33.300 31.823 0.107 0.000 0.992 116 V HN 0.932 nan 8.190 nan 0.000 0.426 117 Q N 3.774 123.666 119.800 0.153 0.000 2.248 117 Q HA 0.540 4.880 4.340 0.001 0.000 0.263 117 Q C -2.133 173.962 176.000 0.159 0.000 1.007 117 Q CA -0.585 55.288 55.803 0.116 0.000 0.877 117 Q CB 2.711 31.592 28.738 0.237 0.000 1.315 117 Q HN 0.721 nan 8.270 nan 0.000 0.454 118 Y N -0.132 120.102 120.300 -0.110 0.000 2.552 118 Y HA 0.468 5.018 4.550 0.001 0.000 0.337 118 Y C -1.713 173.928 175.900 -0.432 0.000 1.094 118 Y CA -0.477 57.501 58.100 -0.204 0.000 1.028 118 Y CB 2.108 40.516 38.460 -0.086 0.000 1.321 118 Y HN 0.574 nan 8.280 nan 0.000 0.456 119 S N 4.427 119.316 115.700 -1.352 0.000 2.619 119 S HA 0.488 4.959 4.470 0.001 0.000 0.280 119 S C -1.760 171.978 174.600 -1.437 0.000 1.150 119 S CA -0.529 56.878 58.200 -1.321 0.000 0.978 119 S CB 0.615 63.020 63.200 -1.326 0.000 1.041 119 S HN 0.914 nan 8.310 nan 0.000 0.485 120 c N 6.177 124.112 118.600 -1.109 0.000 2.273 120 c HA 0.583 5.153 4.570 0.001 0.000 0.328 120 c C 1.421 175.289 174.090 -0.371 0.000 1.275 120 c CA -0.477 55.469 56.329 -0.639 0.000 1.704 120 c CB -0.392 41.894 42.510 -0.374 0.000 2.326 120 c HN 1.124 nan 8.230 nan 0.000 0.517 121 R N 2.394 122.750 120.500 -0.240 0.000 2.254 121 R HA 0.261 4.602 4.340 0.001 0.000 0.195 121 R C -0.569 175.692 176.300 -0.065 0.000 0.957 121 R CA 0.282 56.321 56.100 -0.102 0.000 1.024 121 R CB 0.218 30.502 30.300 -0.028 0.000 0.952 121 R HN 0.571 nan 8.270 nan 0.000 0.484 122 L N 0.637 121.811 121.223 -0.081 0.000 2.588 122 L HA 0.337 4.677 4.340 0.001 0.000 0.263 122 L C -1.508 175.332 176.870 -0.050 0.000 0.935 122 L CA -0.428 54.382 54.840 -0.049 0.000 0.891 122 L CB 1.768 43.806 42.059 -0.035 0.000 1.318 122 L HN -0.139 nan 8.230 nan 0.000 0.409 123 L N 4.497 125.698 121.223 -0.037 0.000 2.350 123 L HA 0.437 4.777 4.340 0.001 0.000 0.275 123 L C 0.455 177.311 176.870 -0.023 0.000 1.099 123 L CA -0.586 54.234 54.840 -0.032 0.000 0.808 123 L CB 0.848 42.892 42.059 -0.026 0.000 1.149 123 L HN 0.663 nan 8.230 nan 0.000 0.442 124 N N 1.749 120.436 118.700 -0.021 0.000 2.371 124 N HA 0.105 4.845 4.740 0.001 0.000 0.243 124 N C 1.061 176.562 175.510 -0.015 0.000 1.287 124 N CA -0.184 52.857 53.050 -0.016 0.000 0.911 124 N CB 1.064 39.543 38.487 -0.012 0.000 1.142 124 N HN 0.528 nan 8.380 nan 0.000 0.451 125 L N 0.261 121.477 121.223 -0.012 0.000 2.265 125 L HA -0.171 4.170 4.340 0.001 0.000 0.215 125 L C 1.295 178.158 176.870 -0.012 0.000 1.117 125 L CA 1.016 55.849 54.840 -0.010 0.000 0.782 125 L CB -0.383 41.672 42.059 -0.008 0.000 0.914 125 L HN 0.570 nan 8.230 nan 0.000 0.441 126 D N -0.744 119.649 120.400 -0.012 0.000 2.340 126 D HA 0.037 4.677 4.640 0.001 0.000 0.220 126 D C 1.484 177.770 176.300 -0.022 0.000 1.039 126 D CA 0.732 54.724 54.000 -0.014 0.000 0.866 126 D CB 0.222 41.017 40.800 -0.009 0.000 0.913 126 D HN 0.234 nan 8.370 nan 0.000 0.523 127 G N 0.064 108.848 108.800 -0.028 0.000 2.199 127 G HA2 -0.297 3.663 3.960 0.001 0.000 0.254 127 G HA3 -0.297 3.663 3.960 0.001 0.000 0.254 127 G C 0.607 175.467 174.900 -0.068 0.000 0.982 127 G CA 0.615 45.688 45.100 -0.046 0.000 0.632 127 G HN 0.797 nan 8.290 nan 0.000 0.529 128 T N -2.071 112.459 114.554 -0.041 0.000 2.726 128 T HA 0.465 4.815 4.350 0.001 0.000 0.294 128 T C 0.879 175.572 174.700 -0.012 0.000 1.013 128 T CA 0.082 62.167 62.100 -0.024 0.000 0.996 128 T CB 1.718 70.593 68.868 0.013 0.000 1.016 128 T HN 1.053 nan 8.240 nan 0.000 0.529 129 c N 1.139 119.759 118.600 0.035 0.000 2.369 129 c HA 0.718 5.289 4.570 0.001 0.000 0.358 129 c C 1.642 175.734 174.090 0.003 0.000 1.274 129 c CA 0.013 56.357 56.329 0.025 0.000 1.935 129 c CB -0.783 41.791 42.510 0.106 0.000 2.431 129 c HN 1.036 nan 8.230 nan 0.000 0.545 130 A N 3.073 125.879 122.820 -0.024 0.000 2.081 130 A HA 0.215 4.535 4.320 0.001 0.000 0.214 130 A C 0.383 177.939 177.584 -0.047 0.000 1.158 130 A CA 0.889 52.909 52.037 -0.029 0.000 0.724 130 A CB -0.043 18.940 19.000 -0.028 0.000 0.826 130 A HN 0.871 nan 8.150 nan 0.000 0.463 131 D N -0.410 119.948 120.400 -0.070 0.000 2.319 131 D HA 0.360 5.000 4.640 0.001 0.000 0.237 131 D C -0.786 175.422 176.300 -0.152 0.000 1.353 131 D CA 0.146 54.089 54.000 -0.095 0.000 0.992 131 D CB 0.855 41.612 40.800 -0.072 0.000 1.368 131 D HN 0.171 nan 8.370 nan 0.000 0.564 132 S N 1.656 117.244 115.700 -0.186 0.000 2.648 132 S HA 0.903 5.374 4.470 0.001 0.000 0.305 132 S C -0.661 173.757 174.600 -0.304 0.000 1.094 132 S CA -0.766 57.239 58.200 -0.326 0.000 0.983 132 S CB 1.501 64.552 63.200 -0.249 0.000 1.101 132 S HN 0.437 nan 8.310 nan 0.000 0.514 133 Y N -1.617 118.374 120.300 -0.514 0.000 2.609 133 Y HA 0.871 5.421 4.550 0.001 0.000 0.342 133 Y C -0.567 175.086 175.900 -0.412 0.000 1.058 133 Y CA -1.011 56.764 58.100 -0.542 0.000 1.055 133 Y CB 1.432 39.472 38.460 -0.700 0.000 1.292 133 Y HN 0.848 nan 8.280 nan 0.000 0.476 134 S N 1.359 116.935 115.700 -0.207 0.000 2.562 134 S HA 0.687 5.158 4.470 0.001 0.000 0.274 134 S C -2.193 172.340 174.600 -0.112 0.000 1.160 134 S CA -0.575 57.590 58.200 -0.059 0.000 0.933 134 S CB 0.455 63.715 63.200 0.100 0.000 1.100 134 S HN 0.545 nan 8.310 nan 0.000 0.468 135 F N 2.754 122.781 119.950 0.128 0.000 2.480 135 F HA 0.610 5.137 4.527 0.001 0.000 0.329 135 F C 0.089 175.782 175.800 -0.177 0.000 1.091 135 F CA -0.700 57.227 58.000 -0.121 0.000 0.972 135 F CB 2.027 40.645 39.000 -0.638 0.000 1.150 135 F HN 0.311 nan 8.300 nan 0.000 0.467 136 V N 4.514 124.482 119.914 0.090 0.000 2.370 136 V HA 0.346 4.467 4.120 0.001 0.000 0.279 136 V C -0.577 175.604 176.094 0.145 0.000 1.029 136 V CA -0.664 61.706 62.300 0.116 0.000 0.870 136 V CB 0.615 32.525 31.823 0.144 0.000 0.984 136 V HN 0.443 nan 8.190 nan 0.000 0.451 137 F N 2.715 122.886 119.950 0.369 0.000 2.507 137 F HA 0.841 5.369 4.527 0.001 0.000 0.327 137 F C 0.462 176.661 175.800 0.665 0.000 1.068 137 F CA -0.656 57.591 58.000 0.412 0.000 0.965 137 F CB 1.907 40.989 39.000 0.136 0.000 1.192 137 F HN 0.529 nan 8.300 nan 0.000 0.476 138 A N 2.332 125.708 122.820 0.928 0.000 2.401 138 A HA 0.665 4.986 4.320 0.001 0.000 0.310 138 A C 0.631 178.578 177.584 0.604 0.000 1.075 138 A CA -0.745 51.765 52.037 0.789 0.000 0.746 138 A CB 1.491 20.665 19.000 0.290 0.000 1.277 138 A HN 0.713 nan 8.150 nan 0.000 0.425 139 R N 0.483 121.170 120.500 0.311 0.000 2.115 139 R HA 0.012 4.353 4.340 0.001 0.000 0.226 139 R C -0.339 176.031 176.300 0.117 0.000 1.100 139 R CA 0.948 57.020 56.100 -0.047 0.000 0.980 139 R CB -0.026 30.142 30.300 -0.219 0.000 0.875 139 R HN 0.783 nan 8.270 nan 0.000 0.445 140 D N 0.672 121.124 120.400 0.087 0.000 2.308 140 D HA 0.149 4.790 4.640 0.001 0.000 0.242 140 D C -1.951 174.233 176.300 -0.193 0.000 1.059 140 D CA -2.351 51.613 54.000 -0.060 0.000 0.830 140 D CB 2.223 42.998 40.800 -0.041 0.000 1.161 140 D HN -0.112 nan 8.370 nan 0.000 0.494 141 P HA 0.021 nan 4.420 nan 0.000 0.247 141 P C -0.103 176.998 177.300 -0.331 0.000 1.225 141 P CA 0.015 62.796 63.100 -0.532 0.000 0.768 141 P CB 0.161 31.282 31.700 -0.965 0.000 1.020 142 S N -0.248 115.300 115.700 -0.255 0.000 2.632 142 S HA 0.385 4.855 4.470 0.001 0.000 0.267 142 S C 2.049 176.487 174.600 -0.271 0.000 1.276 142 S CA -0.130 57.953 58.200 -0.196 0.000 0.998 142 S CB 0.511 63.633 63.200 -0.130 0.000 0.953 142 S HN 0.132 nan 8.310 nan 0.000 0.547 143 G N 0.069 108.736 108.800 -0.221 0.000 2.550 143 G HA2 -0.139 3.822 3.960 0.001 0.000 0.222 143 G HA3 -0.139 3.822 3.960 0.001 0.000 0.222 143 G C 0.050 174.777 174.900 -0.289 0.000 1.113 143 G CA 0.612 45.583 45.100 -0.215 0.000 0.748 143 G HN 0.637 nan 8.290 nan 0.000 0.585 144 F N -0.610 119.358 119.950 0.031 0.000 2.145 144 F HA -0.137 4.391 4.527 0.001 0.000 0.508 144 F C 0.933 176.736 175.800 0.004 0.000 1.275 144 F CA -0.091 57.925 58.000 0.027 0.000 1.633 144 F CB -1.955 37.048 39.000 0.004 0.000 2.610 144 F HN 0.769 nan 8.300 nan 0.000 0.724 145 S N 2.583 118.388 115.700 0.175 0.000 4.454 145 S HA -0.141 4.329 4.470 0.001 0.000 0.520 145 S C -1.363 173.284 174.600 0.079 0.000 1.035 145 S CA 0.092 58.363 58.200 0.118 0.000 0.951 145 S CB 0.422 63.676 63.200 0.089 0.000 1.536 145 S HN 0.505 nan 8.310 nan 0.000 0.392 146 P HA -0.080 nan 4.420 nan 0.000 0.216 146 P C 1.415 178.699 177.300 -0.026 0.000 1.150 146 P CA 1.737 64.843 63.100 0.010 0.000 0.837 146 P CB 0.013 31.716 31.700 0.005 0.000 0.786 147 E N -0.896 119.288 120.200 -0.026 0.000 2.072 147 E HA -0.110 4.241 4.350 0.001 0.000 0.191 147 E C 1.883 178.407 176.600 -0.127 0.000 0.985 147 E CA 1.004 57.371 56.400 -0.056 0.000 0.801 147 E CB -0.503 29.180 29.700 -0.029 0.000 0.750 147 E HN 0.029 nan 8.360 nan 0.000 0.452 148 V N 1.184 121.009 119.914 -0.148 0.000 2.591 148 V HA -0.208 3.912 4.120 0.001 0.000 0.249 148 V C 2.034 177.858 176.094 -0.451 0.000 1.053 148 V CA 1.447 63.519 62.300 -0.380 0.000 1.068 148 V CB -0.375 31.230 31.823 -0.363 0.000 0.689 148 V HN 0.247 nan 8.190 nan 0.000 0.462 149 Q N 0.273 119.954 119.800 -0.198 0.000 2.124 149 Q HA -0.275 4.066 4.340 0.001 0.000 0.202 149 Q C 2.220 178.100 176.000 -0.200 0.000 0.977 149 Q CA 1.873 57.583 55.803 -0.156 0.000 0.850 149 Q CB -0.236 28.499 28.738 -0.006 0.000 0.901 149 Q HN 0.615 nan 8.270 nan 0.000 0.429 150 K N 1.373 121.669 120.400 -0.174 0.000 2.001 150 K HA -0.145 4.175 4.320 0.001 0.000 0.208 150 K C 1.836 178.322 176.600 -0.190 0.000 1.048 150 K CA 1.060 57.258 56.287 -0.148 0.000 0.932 150 K CB -0.201 32.236 32.500 -0.106 0.000 0.715 150 K HN 0.074 nan 8.250 nan 0.000 0.437 151 I N 0.670 121.093 120.570 -0.245 0.000 2.093 151 I HA -0.403 3.767 4.170 0.001 0.000 0.239 151 I C 2.219 178.119 176.117 -0.362 0.000 1.026 151 I CA 1.721 62.840 61.300 -0.301 0.000 1.295 151 I CB -0.695 37.058 38.000 -0.412 0.000 1.007 151 I HN 0.019 nan 8.210 nan 0.000 0.401 152 V N 0.337 119.945 119.914 -0.511 0.000 2.282 152 V HA -0.322 3.798 4.120 0.001 0.000 0.249 152 V C 2.629 178.557 176.094 -0.277 0.000 1.057 152 V CA 2.039 64.093 62.300 -0.411 0.000 1.032 152 V CB -0.773 30.783 31.823 -0.446 0.000 0.645 152 V HN 0.355 nan 8.190 nan 0.000 0.447 153 R N -0.721 119.638 120.500 -0.234 0.000 2.105 153 R HA -0.223 4.117 4.340 0.001 0.000 0.239 153 R C 2.448 178.659 176.300 -0.147 0.000 1.135 153 R CA 1.817 57.812 56.100 -0.175 0.000 0.967 153 R CB -0.230 29.994 30.300 -0.128 0.000 0.861 153 R HN 0.606 nan 8.270 nan 0.000 0.442 154 Q N -0.513 119.199 119.800 -0.146 0.000 2.079 154 Q HA -0.102 4.238 4.340 0.001 0.000 0.200 154 Q C 2.053 177.979 176.000 -0.123 0.000 0.974 154 Q CA 1.165 56.898 55.803 -0.116 0.000 0.840 154 Q CB 0.144 28.820 28.738 -0.103 0.000 0.898 154 Q HN 0.122 nan 8.270 nan 0.000 0.430 155 R N 0.483 120.900 120.500 -0.138 0.000 2.092 155 R HA -0.096 4.245 4.340 0.001 0.000 0.231 155 R C 1.993 178.200 176.300 -0.155 0.000 1.119 155 R CA 1.182 57.202 56.100 -0.133 0.000 0.970 155 R CB -0.440 29.806 30.300 -0.088 0.000 0.864 155 R HN 0.475 nan 8.270 nan 0.000 0.440 156 Q N 0.363 120.073 119.800 -0.151 0.000 2.124 156 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 156 Q C 1.887 177.841 176.000 -0.077 0.000 0.977 156 Q CA 1.417 57.168 55.803 -0.086 0.000 0.850 156 Q CB -0.071 28.575 28.738 -0.152 0.000 0.901 156 Q HN 0.314 nan 8.270 nan 0.000 0.429 157 E N 1.011 121.153 120.200 -0.097 0.000 2.106 157 E HA -0.216 4.135 4.350 0.001 0.000 0.192 157 E C 1.804 178.321 176.600 -0.140 0.000 0.984 157 E CA 1.052 57.401 56.400 -0.087 0.000 0.806 157 E CB 0.070 29.729 29.700 -0.068 0.000 0.750 157 E HN 0.338 nan 8.360 nan 0.000 0.458 158 E N 0.215 120.301 120.200 -0.189 0.000 2.118 158 E HA -0.216 4.135 4.350 0.001 0.000 0.195 158 E C 1.558 177.811 176.600 -0.579 0.000 0.992 158 E CA 1.098 57.334 56.400 -0.273 0.000 0.804 158 E CB -0.114 29.432 29.700 -0.257 0.000 0.741 158 E HN 0.342 nan 8.360 nan 0.000 0.458 159 L N 0.133 120.965 121.223 -0.653 0.000 2.599 159 L HA 0.043 4.384 4.340 0.001 0.000 0.230 159 L C 0.639 177.243 176.870 -0.443 0.000 1.141 159 L CA -0.167 54.062 54.840 -1.018 0.000 0.877 159 L CB -0.173 41.472 42.059 -0.690 0.000 1.009 159 L HN 0.287 nan 8.230 nan 0.000 0.447 160 c N 0.113 118.589 118.600 -0.206 0.000 4.454 160 c HA -0.169 4.401 4.570 0.001 0.000 0.298 160 c C 1.285 175.368 174.090 -0.012 0.000 1.384 160 c CA 0.188 56.493 56.329 -0.040 0.000 2.002 160 c CB -2.842 39.700 42.510 0.053 0.000 1.249 160 c HN 0.540 nan 8.230 nan 0.000 0.783 161 L N -0.779 120.442 121.223 -0.003 0.000 3.069 161 L HA 0.353 4.694 4.340 0.001 0.000 0.271 161 L C 1.434 178.398 176.870 0.157 0.000 1.201 161 L CA 0.395 55.266 54.840 0.052 0.000 1.015 161 L CB -0.034 42.054 42.059 0.048 0.000 1.371 161 L HN 0.508 nan 8.230 nan 0.000 0.574 162 A N 0.615 123.490 122.820 0.091 0.000 2.540 162 A HA 0.201 4.521 4.320 0.001 0.000 0.239 162 A C 1.047 178.686 177.584 0.092 0.000 1.061 162 A CA 0.342 52.429 52.037 0.084 0.000 0.758 162 A CB -0.092 18.919 19.000 0.018 0.000 0.991 162 A HN 0.635 nan 8.150 nan 0.000 0.502 163 R N 0.102 120.669 120.500 0.111 0.000 3.989 163 R HA -0.198 4.143 4.340 0.001 0.000 0.377 163 R C 0.395 176.749 176.300 0.090 0.000 1.158 163 R CA 1.702 57.853 56.100 0.086 0.000 1.035 163 R CB -1.673 28.651 30.300 0.041 0.000 1.557 163 R HN 0.899 nan 8.270 nan 0.000 0.551 164 Q N -0.647 119.229 119.800 0.128 0.000 2.179 164 Q HA 0.162 4.502 4.340 0.001 0.000 0.213 164 Q C -0.655 175.296 176.000 -0.081 0.000 0.833 164 Q CA 0.112 55.906 55.803 -0.015 0.000 0.990 164 Q CB 0.586 29.258 28.738 -0.111 0.000 1.132 164 Q HN 0.241 nan 8.270 nan 0.000 0.493 165 Y N 0.251 120.536 120.300 -0.024 0.000 2.453 165 Y HA 0.442 4.993 4.550 0.001 0.000 0.326 165 Y C 0.377 176.274 175.900 -0.004 0.000 1.186 165 Y CA -0.756 57.332 58.100 -0.020 0.000 1.200 165 Y CB 1.039 39.495 38.460 -0.007 0.000 1.247 165 Y HN -0.192 nan 8.280 nan 0.000 0.482 166 R N 1.354 121.947 120.500 0.156 0.000 2.711 166 R HA 0.470 4.810 4.340 0.001 0.000 0.284 166 R C -1.453 174.923 176.300 0.127 0.000 0.968 166 R CA -1.240 54.924 56.100 0.106 0.000 0.924 166 R CB 1.659 31.995 30.300 0.059 0.000 1.162 166 R HN 0.379 nan 8.270 nan 0.000 0.465 167 L N 2.829 124.113 121.223 0.102 0.000 2.461 167 L HA 0.252 4.593 4.340 0.001 0.000 0.272 167 L C 0.250 177.176 176.870 0.093 0.000 1.197 167 L CA 0.365 55.268 54.840 0.104 0.000 0.836 167 L CB 0.314 42.421 42.059 0.080 0.000 1.105 167 L HN 0.469 nan 8.230 nan 0.000 0.477 168 I N 4.628 125.264 120.570 0.111 0.000 2.330 168 I HA 0.275 4.446 4.170 0.001 0.000 0.289 168 I C -1.956 174.162 176.117 0.002 0.000 1.001 168 I CA -1.895 59.441 61.300 0.060 0.000 1.193 168 I CB 1.385 39.446 38.000 0.101 0.000 1.345 168 I HN 0.442 nan 8.210 nan 0.000 0.461 169 P HA 0.110 nan 4.420 nan 0.000 0.269 169 P C -1.124 176.025 177.300 -0.251 0.000 1.209 169 P CA 0.028 63.099 63.100 -0.047 0.000 0.776 169 P CB 0.293 31.974 31.700 -0.032 0.000 0.876 170 H N 1.322 120.428 119.070 0.060 0.000 2.792 170 H HA 0.384 4.941 4.556 0.001 0.000 0.298 170 H C -0.104 175.258 175.328 0.058 0.000 1.042 170 H CA -0.376 55.715 56.048 0.071 0.000 1.300 170 H CB 0.133 29.934 29.762 0.065 0.000 1.431 170 H HN 0.333 nan 8.280 nan 0.000 0.496 171 N N 1.782 120.562 118.700 0.133 0.000 2.636 171 N HA 0.312 5.052 4.740 0.001 0.000 0.287 171 N C 0.793 176.378 175.510 0.125 0.000 1.817 171 N CA 0.032 53.148 53.050 0.110 0.000 0.842 171 N CB 0.893 39.429 38.487 0.082 0.000 1.353 171 N HN 0.764 nan 8.380 nan 0.000 0.500 172 G N 1.400 110.281 108.800 0.134 0.000 3.675 172 G HA2 -0.477 3.483 3.960 0.001 0.000 0.275 172 G HA3 -0.477 3.483 3.960 0.001 0.000 0.275 172 G C 0.703 175.707 174.900 0.173 0.000 1.648 172 G CA 0.274 45.446 45.100 0.121 0.000 1.093 172 G HN 0.293 nan 8.290 nan 0.000 0.617 173 Y N 0.796 121.117 120.300 0.035 0.000 3.037 173 Y HA -0.427 4.124 4.550 0.001 0.000 0.282 173 Y C 2.054 177.974 175.900 0.033 0.000 1.415 173 Y CA 2.192 60.310 58.100 0.030 0.000 1.294 173 Y CB -0.962 37.514 38.460 0.027 0.000 0.652 173 Y HN 0.832 nan 8.280 nan 0.000 0.585 174 c N 0.474 119.212 118.600 0.231 0.000 2.505 174 c HA 0.261 4.832 4.570 0.001 0.000 0.358 174 c C 0.254 174.400 174.090 0.093 0.000 1.226 174 c CA -1.322 55.103 56.329 0.160 0.000 1.900 174 c CB 0.986 43.600 42.510 0.173 0.000 2.306 174 c HN 0.399 nan 8.230 nan 0.000 0.512 175 D N 0.000 120.440 120.400 0.067 0.000 6.856 175 D HA 0.000 4.640 4.640 0.001 0.000 0.175 175 D CA 0.000 54.024 54.000 0.039 0.000 0.868 175 D CB 0.000 40.818 40.800 0.030 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683