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 3i8f_1_O DATA FIRST_RESID 1 DATA SEQUENCE MKLSDLRPNP GANKRRKRVG RGPGSGHGKT ATRGHKGQKS RSGGLKDPRR DATA SEQUENCE FEGGRSTTLM RLPKRGMQGQ VPGEIKRPRY QGVNLKDLAR FEGEVTPELL DATA SEQUENCE VRAGLLKKGY RLKILGEGEA KPLKVVAHAF SKSALEKLKA AGGEPVLLEA 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 0.988 121.388 120.400 -0.000 0.000 2.579 2 K HA 0.475 4.795 4.320 0.000 0.000 0.257 2 K C -0.119 176.481 176.600 -0.000 0.000 0.950 2 K CA -0.274 56.012 56.287 -0.000 0.000 0.862 2 K CB 2.406 34.906 32.500 -0.000 0.000 1.317 2 K HN 0.345 nan 8.250 nan 0.000 0.436 3 L N 0.859 122.082 121.223 -0.000 0.000 1.991 3 L HA -0.252 4.088 4.340 0.000 0.000 0.221 3 L C 1.405 178.275 176.870 -0.000 0.000 1.079 3 L CA 1.951 56.791 54.840 -0.000 0.000 0.778 3 L CB -0.488 41.571 42.059 -0.000 0.000 0.893 3 L HN 0.675 nan 8.230 nan 0.000 0.437 4 S N -1.312 114.388 115.700 -0.000 0.000 3.844 4 S HA 0.001 4.471 4.470 0.000 0.000 0.193 4 S C 0.267 174.867 174.600 -0.000 0.000 1.255 4 S CA 0.541 58.741 58.200 -0.000 0.000 1.028 4 S CB 0.015 63.215 63.200 -0.000 0.000 1.436 4 S HN 0.500 nan 8.310 nan 0.000 0.442 5 D N -1.117 119.283 120.400 -0.000 0.000 2.289 5 D HA 0.083 4.723 4.640 0.000 0.000 0.586 5 D C 1.167 177.467 176.300 -0.000 0.000 0.915 5 D CA -0.205 53.795 54.000 -0.000 0.000 1.135 5 D CB -0.374 40.426 40.800 -0.000 0.000 1.488 5 D HN 0.286 nan 8.370 nan 0.000 0.398 6 L N 1.987 123.210 121.223 -0.000 0.000 1.915 6 L HA -0.015 4.325 4.340 0.000 0.000 0.225 6 L C 0.871 177.741 176.870 -0.000 0.000 1.084 6 L CA 2.376 57.216 54.840 -0.000 0.000 0.788 6 L CB -1.297 40.761 42.059 -0.000 0.000 0.892 6 L HN 0.493 nan 8.230 nan 0.000 0.434 7 R N 0.013 120.513 120.500 -0.000 0.000 3.472 7 R HA -0.162 4.178 4.340 0.000 0.000 0.618 7 R C -2.689 173.611 176.300 0.000 0.000 0.316 7 R CA 0.345 56.445 56.100 0.000 0.000 1.901 7 R CB -2.615 27.685 30.300 0.000 0.000 0.965 7 R HN 0.363 nan 8.270 nan 0.000 0.608 8 P HA 0.279 nan 4.420 nan 0.000 0.292 8 P C -1.479 175.822 177.300 0.001 0.000 1.308 8 P CA -0.978 62.122 63.100 0.000 0.000 0.933 8 P CB 1.405 33.105 31.700 0.000 0.000 1.217 9 N N 1.019 119.720 118.700 0.001 0.000 2.524 9 N HA 0.252 4.992 4.740 0.000 0.000 0.283 9 N C -1.920 173.591 175.510 0.001 0.000 1.142 9 N CA -1.329 51.721 53.050 0.001 0.000 0.984 9 N CB -0.859 37.628 38.487 0.001 0.000 1.155 9 N HN 0.177 nan 8.380 nan 0.000 0.467 10 P HA -0.324 nan 4.420 nan 0.000 0.236 10 P C 0.579 177.880 177.300 0.002 0.000 0.749 10 P CA 2.602 65.704 63.100 0.002 0.000 1.077 10 P CB -0.692 31.009 31.700 0.002 0.000 0.720 11 G N -3.115 105.686 108.800 0.002 0.000 2.699 11 G HA2 0.275 4.235 3.960 0.000 0.000 0.246 11 G HA3 0.275 4.235 3.960 0.000 0.000 0.246 11 G C 0.921 175.822 174.900 0.001 0.000 1.219 11 G CA 1.167 46.268 45.100 0.002 0.000 0.866 11 G HN 0.667 nan 8.290 nan 0.000 0.572 12 A N 0.487 123.308 122.820 0.001 0.000 1.729 12 A HA -0.286 4.034 4.320 0.000 0.000 0.223 12 A C 1.865 179.450 177.584 0.001 0.000 0.557 12 A CA 1.812 53.849 52.037 0.001 0.000 1.140 12 A CB -1.841 17.160 19.000 0.000 0.000 1.438 12 A HN 1.356 nan 8.150 nan 0.000 0.713 13 N N 0.357 119.058 118.700 0.002 0.000 2.635 13 N HA -0.091 4.649 4.740 0.000 0.000 0.191 13 N C 1.429 176.942 175.510 0.004 0.000 1.155 13 N CA 1.450 54.502 53.050 0.003 0.000 0.927 13 N CB -0.128 38.360 38.487 0.003 0.000 0.976 13 N HN 0.503 nan 8.380 nan 0.000 0.448 14 K N 1.620 122.022 120.400 0.004 0.000 2.228 14 K HA -0.250 4.070 4.320 0.000 0.000 0.205 14 K C 1.480 178.083 176.600 0.006 0.000 1.045 14 K CA 0.775 57.065 56.287 0.005 0.000 0.931 14 K CB -0.373 32.129 32.500 0.004 0.000 0.727 14 K HN 0.247 nan 8.250 nan 0.000 0.458 15 R N 1.426 121.928 120.500 0.004 0.000 2.442 15 R HA -0.269 4.071 4.340 0.000 0.000 0.192 15 R C -0.251 176.053 176.300 0.007 0.000 0.989 15 R CA 2.414 58.517 56.100 0.004 0.000 0.362 15 R CB -1.210 29.092 30.300 0.004 0.000 0.682 15 R HN 0.252 nan 8.270 nan 0.000 0.252 16 R N 1.853 122.359 120.500 0.009 0.000 1.830 16 R HA -0.201 4.139 4.340 0.000 0.000 0.199 16 R C 0.318 176.628 176.300 0.016 0.000 0.627 16 R CA 1.340 57.449 56.100 0.015 0.000 0.432 16 R CB -1.305 29.006 30.300 0.018 0.000 1.536 16 R HN 0.556 nan 8.270 nan 0.000 0.561 17 K N 1.320 121.727 120.400 0.012 0.000 2.633 17 K HA 0.062 4.382 4.320 0.000 0.000 0.283 17 K C 1.469 178.079 176.600 0.018 0.000 1.081 17 K CA -0.045 56.247 56.287 0.008 0.000 0.923 17 K CB 0.330 32.833 32.500 0.004 0.000 1.110 17 K HN 0.305 nan 8.250 nan 0.000 0.480 18 R N -0.618 119.888 120.500 0.010 0.000 2.702 18 R HA 0.573 4.913 4.340 0.000 0.000 0.166 18 R C -0.100 176.230 176.300 0.050 0.000 1.402 18 R CA -0.617 55.499 56.100 0.026 0.000 1.077 18 R CB 0.493 30.765 30.300 -0.046 0.000 1.947 18 R HN 0.356 nan 8.270 nan 0.000 0.494 19 V N -3.013 116.934 119.914 0.055 0.000 3.322 19 V HA 0.369 4.489 4.120 0.000 0.000 0.289 19 V C -1.532 174.604 176.094 0.070 0.000 1.908 19 V CA 0.091 62.428 62.300 0.061 0.000 0.962 19 V CB 1.399 33.266 31.823 0.073 0.000 1.131 19 V HN 0.832 nan 8.190 nan 0.000 0.480 20 G N 0.955 109.790 108.800 0.059 0.000 5.542 20 G HA2 0.354 4.314 3.960 0.000 0.000 0.207 20 G HA3 0.354 4.314 3.960 0.000 0.000 0.207 20 G C -0.225 174.693 174.900 0.030 0.000 0.764 20 G CA 0.168 45.297 45.100 0.049 0.000 0.692 20 G HN 0.624 nan 8.290 nan 0.000 0.330 21 R N 0.344 120.862 120.500 0.030 0.000 2.743 21 R HA 0.610 4.950 4.340 0.000 0.000 0.167 21 R C 1.755 178.055 176.300 0.000 0.000 0.873 21 R CA 0.911 57.018 56.100 0.011 0.000 1.366 21 R CB -0.500 29.805 30.300 0.008 0.000 0.940 21 R HN 0.221 nan 8.270 nan 0.000 0.545 22 G N 0.744 109.539 108.800 -0.008 0.000 2.712 22 G HA2 0.142 4.102 3.960 0.000 0.000 0.258 22 G HA3 0.142 4.102 3.960 0.000 0.000 0.258 22 G C -2.078 172.808 174.900 -0.024 0.000 1.241 22 G CA -0.814 44.278 45.100 -0.014 0.000 0.923 22 G HN 0.403 nan 8.290 nan 0.000 0.548 23 P HA 0.190 nan 4.420 nan 0.000 0.302 23 P C 0.615 177.887 177.300 -0.046 0.000 1.301 23 P CA 0.767 63.849 63.100 -0.030 0.000 0.745 23 P CB -0.053 31.636 31.700 -0.018 0.000 1.331 24 G N -0.270 108.501 108.800 -0.048 0.000 2.334 24 G HA2 -0.071 3.889 3.960 0.000 0.000 0.279 24 G HA3 -0.071 3.889 3.960 0.000 0.000 0.279 24 G C 0.358 175.207 174.900 -0.085 0.000 0.918 24 G CA 0.635 45.702 45.100 -0.056 0.000 1.314 24 G HN 0.889 nan 8.290 nan 0.000 0.463 25 S N -2.040 113.575 115.700 -0.142 0.000 4.054 25 S HA 0.351 4.821 4.470 0.000 0.000 0.092 25 S C 2.408 176.716 174.600 -0.486 0.000 0.837 25 S CA 0.968 59.026 58.200 -0.236 0.000 1.266 25 S CB -0.642 62.459 63.200 -0.164 0.000 0.808 25 S HN 2.507 nan 8.310 nan 0.000 0.746 26 G N 3.040 111.659 108.800 -0.302 0.000 4.861 26 G HA2 -0.409 3.551 3.960 0.000 0.000 0.226 26 G HA3 -0.409 3.551 3.960 0.000 0.000 0.226 26 G C 0.189 175.016 174.900 -0.123 0.000 1.350 26 G CA 0.642 45.594 45.100 -0.247 0.000 1.018 26 G HN 1.040 nan 8.290 nan 0.000 0.712 27 H N 3.301 122.371 119.070 0.001 0.000 4.288 27 H HA 0.464 5.020 4.556 0.000 0.000 0.184 27 H C 1.220 176.544 175.328 -0.006 0.000 1.451 27 H CA 0.559 56.605 56.048 -0.002 0.000 1.364 27 H CB -1.170 28.590 29.762 -0.002 0.000 1.615 27 H HN 0.726 nan 8.280 nan 0.000 0.800 28 G N -0.221 108.605 108.800 0.043 0.000 2.702 28 G HA2 0.257 4.217 3.960 0.000 0.000 0.254 28 G HA3 0.257 4.217 3.960 0.000 0.000 0.254 28 G C 0.794 175.700 174.900 0.012 0.000 1.380 28 G CA -0.610 44.499 45.100 0.015 0.000 1.042 28 G HN 0.286 nan 8.290 nan 0.000 0.557 29 K N -1.768 118.627 120.400 -0.008 0.000 3.169 29 K HA -0.377 3.943 4.320 0.000 0.000 0.200 29 K C 2.339 178.913 176.600 -0.043 0.000 0.740 29 K CA 3.564 59.834 56.287 -0.029 0.000 0.792 29 K CB -1.595 30.878 32.500 -0.044 0.000 0.704 29 K HN 0.677 nan 8.250 nan 0.000 0.814 30 T N -0.863 113.647 114.554 -0.073 0.000 2.946 30 T HA 0.087 4.437 4.350 0.000 0.000 0.271 30 T C 1.034 175.714 174.700 -0.034 0.000 1.104 30 T CA 1.804 63.851 62.100 -0.088 0.000 1.114 30 T CB -0.470 68.315 68.868 -0.140 0.000 0.867 30 T HN 1.148 nan 8.240 nan 0.000 0.513 31 A N 0.739 123.559 122.820 -0.001 0.000 2.800 31 A HA -0.063 4.257 4.320 0.000 0.000 0.292 31 A C 1.457 179.050 177.584 0.015 0.000 1.474 31 A CA 1.553 53.603 52.037 0.021 0.000 0.744 31 A CB -2.831 16.172 19.000 0.005 0.000 1.044 31 A HN 2.146 nan 8.150 nan 0.000 0.489 32 T N -2.869 111.705 114.554 0.033 0.000 8.089 32 T HA -0.346 4.004 4.350 0.000 0.000 0.315 32 T C 0.880 175.585 174.700 0.010 0.000 2.025 32 T CA 2.763 64.876 62.100 0.022 0.000 3.021 32 T CB -1.741 67.110 68.868 -0.028 0.000 2.356 32 T HN 1.264 nan 8.240 nan 0.000 1.220 33 R N 1.106 121.607 120.500 0.003 0.000 2.310 33 R HA 0.418 4.758 4.340 0.000 0.000 0.202 33 R C 1.573 177.885 176.300 0.019 0.000 0.933 33 R CA 0.288 56.390 56.100 0.003 0.000 1.054 33 R CB -0.206 30.088 30.300 -0.009 0.000 0.985 33 R HN 0.808 nan 8.270 nan 0.000 0.489 34 G N 2.302 111.122 108.800 0.033 0.000 2.622 34 G HA2 -0.300 3.660 3.960 0.000 0.000 0.173 34 G HA3 -0.300 3.660 3.960 0.000 0.000 0.173 34 G C -0.155 174.817 174.900 0.121 0.000 0.190 34 G CA 0.471 45.629 45.100 0.096 0.000 1.082 34 G HN 0.517 nan 8.290 nan 0.000 0.505 35 H N 1.273 120.349 119.070 0.011 0.000 1.458 35 H HA -0.361 4.195 4.556 0.000 0.000 0.091 35 H C 2.227 177.560 175.328 0.008 0.000 1.126 35 H CA 2.337 58.391 56.048 0.009 0.000 1.899 35 H CB -0.609 29.159 29.762 0.009 0.000 2.256 35 H HN 1.067 nan 8.280 nan 0.000 0.961 36 K N -1.151 119.352 120.400 0.172 0.000 2.373 36 K HA -0.251 4.069 4.320 0.000 0.000 0.170 36 K C 0.645 177.281 176.600 0.059 0.000 1.479 36 K CA 1.650 57.989 56.287 0.086 0.000 0.737 36 K CB -1.076 31.461 32.500 0.062 0.000 0.601 36 K HN 0.783 nan 8.250 nan 0.000 0.972 37 G N -1.705 107.119 108.800 0.040 0.000 0.000 37 G HA2 0.383 4.343 3.960 0.000 0.000 0.000 37 G HA3 0.383 4.343 3.960 0.000 0.000 0.000 37 G C -0.178 174.735 174.900 0.022 0.000 0.000 37 G CA 0.716 45.832 45.100 0.027 0.000 0.000 37 G HN 0.717 nan 8.290 nan 0.000 0.000 38 Q N -0.875 118.934 119.800 0.015 0.000 1.802 38 Q HA -0.457 3.883 4.340 0.000 0.000 0.179 38 Q C 1.990 177.995 176.000 0.008 0.000 2.927 38 Q CA 3.389 59.198 55.803 0.010 0.000 0.225 38 Q CB -0.998 27.751 28.738 0.017 0.000 0.294 38 Q HN 0.602 nan 8.270 nan 0.000 0.378 39 K N -0.200 120.209 120.400 0.016 0.000 2.147 39 K HA -0.145 4.175 4.320 0.000 0.000 0.205 39 K C 2.087 178.691 176.600 0.007 0.000 1.049 39 K CA 1.890 58.185 56.287 0.013 0.000 0.936 39 K CB -0.155 32.357 32.500 0.020 0.000 0.722 39 K HN 0.550 nan 8.250 nan 0.000 0.446 40 S N 0.332 116.037 115.700 0.009 0.000 2.371 40 S HA 0.008 4.478 4.470 0.000 0.000 0.224 40 S C 0.750 175.348 174.600 -0.004 0.000 1.029 40 S CA -0.130 58.072 58.200 0.002 0.000 0.978 40 S CB -0.291 62.912 63.200 0.004 0.000 0.833 40 S HN 0.135 nan 8.310 nan 0.000 0.466 41 R N 2.059 122.558 120.500 -0.002 0.000 2.740 41 R HA 0.086 4.426 4.340 0.000 0.000 0.263 41 R C 1.743 178.037 176.300 -0.010 0.000 0.997 41 R CA 0.644 56.740 56.100 -0.006 0.000 1.108 41 R CB -0.344 29.953 30.300 -0.005 0.000 0.969 41 R HN 0.477 nan 8.270 nan 0.000 0.431 42 S N 2.089 117.782 115.700 -0.011 0.000 2.426 42 S HA -0.193 4.277 4.470 0.000 0.000 0.220 42 S C 2.047 176.638 174.600 -0.015 0.000 1.040 42 S CA 2.091 60.283 58.200 -0.013 0.000 1.094 42 S CB -0.734 62.458 63.200 -0.013 0.000 1.072 42 S HN 0.763 nan 8.310 nan 0.000 0.415 43 G N 0.636 109.426 108.800 -0.017 0.000 2.805 43 G HA2 0.042 4.002 3.960 0.000 0.000 0.227 43 G HA3 0.042 4.002 3.960 0.000 0.000 0.227 43 G C 1.217 176.103 174.900 -0.025 0.000 1.143 43 G CA 1.355 46.442 45.100 -0.023 0.000 0.759 43 G HN 1.676 nan 8.290 nan 0.000 0.634 44 G N -1.481 107.306 108.800 -0.021 0.000 2.384 44 G HA2 0.187 4.147 3.960 0.000 0.000 0.200 44 G HA3 0.187 4.147 3.960 0.000 0.000 0.200 44 G C -0.719 174.167 174.900 -0.024 0.000 1.205 44 G CA -0.058 45.030 45.100 -0.020 0.000 1.116 44 G HN 0.981 nan 8.290 nan 0.000 0.547 45 L N -0.012 121.197 121.223 -0.024 0.000 2.397 45 L HA 0.852 5.192 4.340 0.000 0.000 0.266 45 L C 1.792 178.617 176.870 -0.074 0.000 1.040 45 L CA -0.090 54.733 54.840 -0.028 0.000 0.800 45 L CB 1.363 43.424 42.059 0.004 0.000 1.324 45 L HN 0.786 nan 8.230 nan 0.000 0.469 46 K N -0.588 119.738 120.400 -0.122 0.000 2.155 46 K HA -0.040 4.280 4.320 0.000 0.000 0.203 46 K C 0.791 177.280 176.600 -0.185 0.000 1.052 46 K CA 1.823 57.938 56.287 -0.288 0.000 0.948 46 K CB 0.133 32.180 32.500 -0.755 0.000 0.728 46 K HN 0.700 nan 8.250 nan 0.000 0.448 47 D N -2.615 117.752 120.400 -0.054 0.000 2.334 47 D HA 0.015 4.655 4.640 0.000 0.000 0.095 47 D C -1.321 174.992 176.300 0.022 0.000 1.492 47 D CA 0.134 54.130 54.000 -0.007 0.000 1.287 47 D CB -0.240 40.580 40.800 0.033 0.000 2.525 47 D HN 0.083 nan 8.370 nan 0.000 0.221 48 P HA 0.249 nan 4.420 nan 0.000 0.211 48 P C 1.009 178.376 177.300 0.112 0.000 1.150 48 P CA 0.398 63.566 63.100 0.114 0.000 0.896 48 P CB 1.200 32.959 31.700 0.100 0.000 0.764 49 R N 0.352 120.893 120.500 0.068 0.000 3.272 49 R HA -0.265 4.075 4.340 0.000 0.000 0.425 49 R C 1.993 178.332 176.300 0.065 0.000 0.688 49 R CA 2.985 59.117 56.100 0.053 0.000 0.235 49 R CB -1.672 28.652 30.300 0.040 0.000 0.583 49 R HN 0.397 nan 8.270 nan 0.000 0.231 50 R N 0.885 121.437 120.500 0.086 0.000 2.391 50 R HA 0.220 4.560 4.340 0.000 0.000 0.249 50 R C -0.268 176.131 176.300 0.165 0.000 0.957 50 R CA 0.081 56.237 56.100 0.094 0.000 1.093 50 R CB 0.172 30.520 30.300 0.080 0.000 1.156 50 R HN 0.117 nan 8.270 nan 0.000 0.526 51 F N 2.225 122.175 119.950 -0.001 0.000 2.495 51 F HA 0.316 4.843 4.527 0.000 0.000 0.327 51 F C -0.072 175.728 175.800 -0.000 0.000 1.103 51 F CA -1.372 56.628 58.000 -0.000 0.000 0.949 51 F CB 1.654 40.654 39.000 -0.000 0.000 1.142 51 F HN 0.054 nan 8.300 nan 0.000 0.457 52 E N 2.355 122.066 120.200 -0.815 0.000 3.319 52 E HA 0.529 4.879 4.350 0.000 0.000 0.355 52 E C 0.668 176.789 176.600 -0.798 0.000 0.486 52 E CA -0.110 55.945 56.400 -0.575 0.000 2.305 52 E CB -0.393 29.058 29.700 -0.415 0.000 2.119 52 E HN 0.524 nan 8.360 nan 0.000 0.464 53 G N -1.936 106.565 108.800 -0.499 0.000 3.453 53 G HA2 0.454 4.414 3.960 0.000 0.000 0.263 53 G HA3 0.454 4.414 3.960 0.000 0.000 0.263 53 G C 0.653 175.409 174.900 -0.240 0.000 1.060 53 G CA -0.101 44.821 45.100 -0.296 0.000 0.793 53 G HN 0.924 nan 8.290 nan 0.000 0.532 54 G N 0.069 108.627 108.800 -0.404 0.000 2.159 54 G HA2 -0.188 3.772 3.960 0.000 0.000 0.170 54 G HA3 -0.188 3.772 3.960 0.000 0.000 0.170 54 G C 0.360 175.185 174.900 -0.124 0.000 1.007 54 G CA -0.034 44.977 45.100 -0.148 0.000 0.672 54 G HN 0.687 nan 8.290 nan 0.000 0.507 55 R N 0.653 121.043 120.500 -0.185 0.000 2.536 55 R HA 0.711 5.051 4.340 0.000 0.000 0.279 55 R C 1.488 177.724 176.300 -0.106 0.000 1.001 55 R CA 0.592 56.621 56.100 -0.118 0.000 1.027 55 R CB 0.759 30.990 30.300 -0.115 0.000 1.096 55 R HN 0.127 nan 8.270 nan 0.000 0.502 56 S N 0.725 116.387 115.700 -0.063 0.000 2.225 56 S HA -0.315 4.155 4.470 0.000 0.000 0.410 56 S C 0.493 175.062 174.600 -0.051 0.000 1.068 56 S CA 2.582 60.755 58.200 -0.045 0.000 2.275 56 S CB -0.717 62.461 63.200 -0.036 0.000 1.740 56 S HN 0.934 nan 8.310 nan 0.000 0.508 57 T N -1.050 113.467 114.554 -0.062 0.000 3.613 57 T HA 0.102 4.452 4.350 0.000 0.000 0.285 57 T C 0.647 175.325 174.700 -0.038 0.000 0.687 57 T CA 1.353 63.417 62.100 -0.059 0.000 0.967 57 T CB -1.162 67.688 68.868 -0.029 0.000 1.353 57 T HN 0.772 nan 8.240 nan 0.000 0.465 58 T N 2.997 117.524 114.554 -0.044 0.000 2.824 58 T HA -0.272 4.078 4.350 0.000 0.000 0.259 58 T C 1.743 176.434 174.700 -0.016 0.000 1.024 58 T CA 2.002 64.085 62.100 -0.029 0.000 1.164 58 T CB -0.470 68.382 68.868 -0.027 0.000 0.836 58 T HN 0.679 nan 8.240 nan 0.000 0.485 59 L N 0.112 121.329 121.223 -0.010 0.000 1.984 59 L HA 0.294 4.635 4.340 0.000 0.000 0.207 59 L C 1.464 178.333 176.870 -0.002 0.000 1.111 59 L CA 0.631 55.470 54.840 -0.001 0.000 0.770 59 L CB -0.236 41.827 42.059 0.007 0.000 0.900 59 L HN 0.272 nan 8.230 nan 0.000 0.441 60 M N 2.234 121.835 119.600 0.001 0.000 3.156 60 M HA -0.074 4.406 4.480 0.000 0.000 0.321 60 M C 0.052 176.351 176.300 -0.003 0.000 1.774 60 M CA 0.635 55.936 55.300 0.002 0.000 1.526 60 M CB -0.352 32.251 32.600 0.006 0.000 1.845 60 M HN 0.361 nan 8.290 nan 0.000 0.476 61 R N 2.818 123.317 120.500 -0.003 0.000 2.541 61 R HA 0.379 4.719 4.340 0.000 0.000 0.332 61 R C -0.584 175.715 176.300 -0.002 0.000 0.951 61 R CA -0.024 56.074 56.100 -0.004 0.000 1.136 61 R CB 0.883 31.179 30.300 -0.006 0.000 1.449 61 R HN 0.732 nan 8.270 nan 0.000 0.531 62 L N -0.291 120.932 121.223 -0.000 0.000 5.602 62 L HA 0.202 4.542 4.340 0.000 0.000 0.233 62 L C -3.183 173.688 176.870 0.002 0.000 1.128 62 L CA -0.945 53.896 54.840 0.001 0.000 0.716 62 L CB -0.831 41.228 42.059 0.000 0.000 1.411 62 L HN -0.033 nan 8.230 nan 0.000 0.183 63 P HA 0.719 nan 4.420 nan 0.000 0.346 63 P C -0.604 176.698 177.300 0.003 0.000 1.263 63 P CA 0.206 63.307 63.100 0.003 0.000 0.777 63 P CB 1.793 33.495 31.700 0.004 0.000 1.541 64 K N -2.964 117.438 120.400 0.003 0.000 2.527 64 K HA -0.017 4.303 4.320 0.000 0.000 0.154 64 K C 0.632 177.234 176.600 0.004 0.000 1.327 64 K CA -0.008 56.281 56.287 0.003 0.000 0.601 64 K CB -0.896 31.606 32.500 0.003 0.000 2.853 64 K HN 0.221 nan 8.250 nan 0.000 0.655 65 R N 1.579 122.081 120.500 0.004 0.000 4.464 65 R HA 0.105 4.445 4.340 0.000 0.000 0.229 65 R C 0.652 176.955 176.300 0.005 0.000 1.916 65 R CA 0.530 56.632 56.100 0.004 0.000 1.601 65 R CB -0.417 29.885 30.300 0.004 0.000 1.315 65 R HN 0.303 nan 8.270 nan 0.000 0.725 66 G N 1.076 109.879 108.800 0.005 0.000 3.026 66 G HA2 -0.114 3.846 3.960 0.000 0.000 0.232 66 G HA3 -0.114 3.846 3.960 0.000 0.000 0.232 66 G C 0.050 174.953 174.900 0.005 0.000 1.241 66 G CA 0.282 45.385 45.100 0.005 0.000 0.858 66 G HN 0.680 nan 8.290 nan 0.000 0.592 67 M N -0.180 119.423 119.600 0.005 0.000 3.991 67 M HA -0.125 4.355 4.480 0.000 0.000 0.158 67 M C 0.514 176.817 176.300 0.005 0.000 1.521 67 M CA 0.226 55.529 55.300 0.006 0.000 1.079 67 M CB -0.518 32.086 32.600 0.007 0.000 1.342 67 M HN 0.622 nan 8.290 nan 0.000 0.258 68 Q N 1.928 121.731 119.800 0.004 0.000 2.189 68 Q HA 0.502 4.842 4.340 0.000 0.000 0.223 68 Q C 0.990 176.992 176.000 0.003 0.000 0.828 68 Q CA 0.759 56.565 55.803 0.004 0.000 0.967 68 Q CB 1.317 30.057 28.738 0.003 0.000 1.139 68 Q HN 1.221 nan 8.270 nan 0.000 0.497 69 G N 1.715 110.517 108.800 0.003 0.000 2.755 69 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 69 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 69 G C -0.919 173.982 174.900 0.002 0.000 1.427 69 G CA -0.648 44.454 45.100 0.003 0.000 0.873 69 G HN 0.170 nan 8.290 nan 0.000 0.580 70 Q N -0.642 119.159 119.800 0.002 0.000 2.378 70 Q HA 0.695 5.035 4.340 0.000 0.000 0.276 70 Q C 1.477 177.477 176.000 0.000 0.000 1.083 70 Q CA -0.254 55.550 55.803 0.001 0.000 0.856 70 Q CB 1.749 30.488 28.738 0.002 0.000 1.383 70 Q HN 1.455 nan 8.270 nan 0.000 0.458 71 V N 1.576 121.490 119.914 0.000 0.000 2.313 71 V HA -0.297 3.823 4.120 0.000 0.000 0.261 71 V C -0.958 175.135 176.094 -0.001 0.000 1.096 71 V CA 2.556 64.855 62.300 -0.001 0.000 1.090 71 V CB -0.737 31.086 31.823 -0.000 0.000 0.683 71 V HN 0.830 nan 8.190 nan 0.000 0.452 72 P HA 0.203 nan 4.420 nan 0.000 0.220 72 P C 0.714 178.012 177.300 -0.003 0.000 1.148 72 P CA 1.564 64.663 63.100 -0.002 0.000 0.803 72 P CB -0.313 31.386 31.700 -0.001 0.000 0.782 73 G N -0.748 108.050 108.800 -0.003 0.000 2.297 73 G HA2 -0.053 3.907 3.960 0.000 0.000 0.209 73 G HA3 -0.053 3.907 3.960 0.000 0.000 0.209 73 G C -1.416 173.482 174.900 -0.003 0.000 1.267 73 G CA -0.618 44.480 45.100 -0.004 0.000 1.127 73 G HN 0.231 nan 8.290 nan 0.000 0.498 74 E N 1.116 121.313 120.200 -0.005 0.000 2.200 74 E HA 0.496 4.846 4.350 0.000 0.000 0.283 74 E C 0.944 177.541 176.600 -0.006 0.000 1.015 74 E CA -0.964 55.434 56.400 -0.005 0.000 0.819 74 E CB 0.476 30.172 29.700 -0.007 0.000 1.081 74 E HN 0.800 nan 8.360 nan 0.000 0.397 75 I N 2.839 123.408 120.570 -0.002 0.000 2.421 75 I HA 0.205 4.375 4.170 0.000 0.000 0.291 75 I C 0.286 176.402 176.117 -0.002 0.000 1.089 75 I CA -0.231 61.069 61.300 -0.001 0.000 1.354 75 I CB -0.081 37.922 38.000 0.005 0.000 1.413 75 I HN 0.567 nan 8.210 nan 0.000 0.513 76 K N 8.697 129.091 120.400 -0.009 0.000 2.361 76 K HA 0.103 4.423 4.320 0.000 0.000 0.283 76 K C -0.126 176.470 176.600 -0.007 0.000 1.078 76 K CA -0.168 56.109 56.287 -0.017 0.000 1.041 76 K CB 0.382 32.864 32.500 -0.031 0.000 0.932 76 K HN 0.799 nan 8.250 nan 0.000 0.462 77 R N 4.371 124.870 120.500 -0.001 0.000 2.599 77 R HA 0.466 4.806 4.340 0.000 0.000 0.295 77 R C -2.475 173.828 176.300 0.005 0.000 0.963 77 R CA -1.973 54.136 56.100 0.015 0.000 0.883 77 R CB 0.590 30.908 30.300 0.030 0.000 1.171 77 R HN 0.367 nan 8.270 nan 0.000 0.450 78 P HA -0.087 nan 4.420 nan 0.000 0.261 78 P C -0.920 176.302 177.300 -0.131 0.000 1.173 78 P CA 0.240 63.311 63.100 -0.048 0.000 0.760 78 P CB 0.501 32.163 31.700 -0.062 0.000 0.783 79 R N 2.152 122.551 120.500 -0.168 0.000 2.536 79 R HA 0.553 4.893 4.340 0.000 0.000 0.279 79 R C -1.071 175.030 176.300 -0.332 0.000 1.001 79 R CA -0.814 55.203 56.100 -0.138 0.000 1.027 79 R CB 0.703 30.965 30.300 -0.063 0.000 1.096 79 R HN 0.285 nan 8.270 nan 0.000 0.502 80 Y N 0.638 120.923 120.300 -0.025 0.000 2.331 80 Y HA 0.211 4.761 4.550 0.000 0.000 0.334 80 Y C -0.179 175.688 175.900 -0.056 0.000 0.960 80 Y CA -0.755 57.308 58.100 -0.061 0.000 1.130 80 Y CB 2.193 40.627 38.460 -0.044 0.000 1.164 80 Y HN 0.443 nan 8.280 nan 0.000 0.458 81 Q N 2.833 122.657 119.800 0.041 0.000 2.390 81 Q HA 0.343 4.683 4.340 0.000 0.000 0.249 81 Q C -0.069 175.943 176.000 0.021 0.000 0.996 81 Q CA -0.420 55.393 55.803 0.017 0.000 0.899 81 Q CB 1.424 30.150 28.738 -0.020 0.000 1.216 81 Q HN 0.983 nan 8.270 nan 0.000 0.465 82 G N 1.523 110.337 108.800 0.023 0.000 2.353 82 G HA2 0.380 4.340 3.960 0.000 0.000 0.284 82 G HA3 0.380 4.340 3.960 0.000 0.000 0.284 82 G C -0.957 173.941 174.900 -0.002 0.000 1.172 82 G CA -0.305 44.797 45.100 0.003 0.000 0.854 82 G HN 0.413 nan 8.290 nan 0.000 0.485 83 V N 4.254 124.160 119.914 -0.014 0.000 2.398 83 V HA 0.290 4.410 4.120 0.000 0.000 0.282 83 V C 0.231 176.326 176.094 0.002 0.000 1.014 83 V CA -1.154 61.147 62.300 0.001 0.000 0.838 83 V CB 0.168 31.997 31.823 0.011 0.000 1.018 83 V HN 0.860 nan 8.190 nan 0.000 0.432 84 N N 5.107 123.813 118.700 0.011 0.000 2.232 84 N HA -0.009 4.731 4.740 0.000 0.000 0.251 84 N C 1.234 176.760 175.510 0.026 0.000 1.242 84 N CA 0.594 53.654 53.050 0.017 0.000 0.837 84 N CB 0.691 39.190 38.487 0.020 0.000 1.079 84 N HN 0.829 nan 8.380 nan 0.000 0.461 85 L N 0.961 122.201 121.223 0.027 0.000 2.599 85 L HA 0.057 4.397 4.340 0.000 0.000 0.230 85 L C 1.917 178.811 176.870 0.040 0.000 1.141 85 L CA 0.331 55.191 54.840 0.034 0.000 0.877 85 L CB -0.356 41.725 42.059 0.036 0.000 1.009 85 L HN 0.561 nan 8.230 nan 0.000 0.447 86 K N 1.268 121.692 120.400 0.039 0.000 2.025 86 K HA -0.166 4.154 4.320 0.000 0.000 0.207 86 K C 1.447 178.080 176.600 0.055 0.000 1.049 86 K CA 1.688 57.999 56.287 0.040 0.000 0.933 86 K CB -0.464 32.054 32.500 0.031 0.000 0.714 86 K HN 0.488 nan 8.250 nan 0.000 0.438 87 D N 1.325 121.762 120.400 0.062 0.000 2.234 87 D HA -0.142 4.498 4.640 0.000 0.000 0.205 87 D C 2.163 178.553 176.300 0.150 0.000 0.962 87 D CA 0.467 54.516 54.000 0.083 0.000 0.855 87 D CB -0.246 40.591 40.800 0.061 0.000 0.951 87 D HN 0.237 nan 8.370 nan 0.000 0.500 88 L N 1.507 122.809 121.223 0.132 0.000 2.079 88 L HA 0.031 4.371 4.340 0.000 0.000 0.210 88 L C 0.970 177.925 176.870 0.142 0.000 1.081 88 L CA 1.041 55.978 54.840 0.163 0.000 0.752 88 L CB -0.741 41.351 42.059 0.055 0.000 0.896 88 L HN 0.040 nan 8.230 nan 0.000 0.433 89 A N 0.279 123.154 122.820 0.092 0.000 2.376 89 A HA 0.532 4.852 4.320 0.000 0.000 0.298 89 A C 1.014 178.686 177.584 0.148 0.000 1.271 89 A CA 0.172 52.246 52.037 0.062 0.000 0.926 89 A CB -0.330 18.690 19.000 0.033 0.000 1.141 89 A HN 0.643 nan 8.150 nan 0.000 0.539 90 R N 1.553 122.201 120.500 0.246 0.000 2.119 90 R HA 0.049 4.389 4.340 0.000 0.000 0.121 90 R C -1.290 175.244 176.300 0.391 0.000 0.669 90 R CA 0.089 56.355 56.100 0.277 0.000 1.447 90 R CB -0.239 30.210 30.300 0.249 0.000 1.293 90 R HN 0.933 nan 8.270 nan 0.000 0.471 91 F N 1.270 121.227 119.950 0.011 0.000 3.034 91 F HA 0.637 5.164 4.527 0.000 0.000 0.371 91 F C -0.725 175.083 175.800 0.013 0.000 1.233 91 F CA -1.683 56.323 58.000 0.011 0.000 1.134 91 F CB 0.614 39.620 39.000 0.010 0.000 1.495 91 F HN -0.114 nan 8.300 nan 0.000 0.563 92 E N 1.310 121.504 120.200 -0.010 0.000 2.371 92 E HA 0.640 4.990 4.350 0.000 0.000 0.257 92 E C 0.774 177.338 176.600 -0.060 0.000 1.134 92 E CA 0.186 56.537 56.400 -0.082 0.000 0.919 92 E CB 1.078 30.761 29.700 -0.029 0.000 1.025 92 E HN 1.003 nan 8.360 nan 0.000 0.438 93 G N 1.116 109.873 108.800 -0.072 0.000 3.736 93 G HA2 -0.185 3.775 3.960 0.000 0.000 0.196 93 G HA3 -0.185 3.775 3.960 0.000 0.000 0.196 93 G C -0.093 174.775 174.900 -0.053 0.000 1.811 93 G CA 0.095 45.172 45.100 -0.040 0.000 1.175 93 G HN 0.542 nan 8.290 nan 0.000 0.429 94 E N 0.266 120.412 120.200 -0.090 0.000 2.380 94 E HA 0.255 4.605 4.350 0.000 0.000 0.280 94 E C -0.096 176.447 176.600 -0.096 0.000 1.100 94 E CA 0.117 56.473 56.400 -0.073 0.000 0.608 94 E CB 0.118 29.802 29.700 -0.027 0.000 1.174 94 E HN 1.240 nan 8.360 nan 0.000 0.413 95 V N 0.923 120.715 119.914 -0.203 0.000 2.617 95 V HA 0.604 4.724 4.120 0.000 0.000 0.304 95 V C 0.164 176.225 176.094 -0.055 0.000 1.040 95 V CA 1.201 63.373 62.300 -0.214 0.000 1.149 95 V CB 0.580 32.164 31.823 -0.399 0.000 0.914 95 V HN 0.558 nan 8.190 nan 0.000 0.487 96 T N 2.398 116.959 114.554 0.012 0.000 2.762 96 T HA 0.678 5.028 4.350 0.000 0.000 0.301 96 T C -3.132 171.605 174.700 0.060 0.000 1.299 96 T CA -1.690 60.430 62.100 0.033 0.000 1.005 96 T CB 1.648 70.534 68.868 0.030 0.000 1.377 96 T HN 0.499 nan 8.240 nan 0.000 0.504 97 P HA 0.281 nan 4.420 nan 0.000 0.274 97 P C 0.613 177.956 177.300 0.072 0.000 1.264 97 P CA 0.895 64.043 63.100 0.079 0.000 0.795 97 P CB 0.234 32.008 31.700 0.123 0.000 1.064 98 E N -1.169 119.072 120.200 0.069 0.000 4.308 98 E HA -0.306 4.044 4.350 0.000 0.000 0.178 98 E C 0.979 177.620 176.600 0.067 0.000 1.202 98 E CA 2.017 58.455 56.400 0.062 0.000 2.440 98 E CB -2.217 27.517 29.700 0.057 0.000 1.767 98 E HN 0.212 nan 8.360 nan 0.000 0.455 99 L N 0.581 121.855 121.223 0.086 0.000 2.017 99 L HA 0.083 4.423 4.340 0.000 0.000 0.208 99 L C 2.361 179.310 176.870 0.131 0.000 1.073 99 L CA 2.410 57.322 54.840 0.119 0.000 0.745 99 L CB -0.790 41.371 42.059 0.169 0.000 0.894 99 L HN 0.508 nan 8.230 nan 0.000 0.432 100 L N -0.714 120.594 121.223 0.141 0.000 2.042 100 L HA -0.192 4.148 4.340 0.000 0.000 0.210 100 L C 2.793 179.702 176.870 0.066 0.000 1.076 100 L CA 1.933 56.853 54.840 0.133 0.000 0.749 100 L CB -1.410 40.714 42.059 0.110 0.000 0.893 100 L HN 0.351 nan 8.230 nan 0.000 0.432 101 V N -0.039 119.905 119.914 0.050 0.000 2.323 101 V HA -0.186 3.934 4.120 0.000 0.000 0.244 101 V C 2.724 178.829 176.094 0.017 0.000 1.041 101 V CA 1.318 63.636 62.300 0.029 0.000 1.025 101 V CB -0.372 31.469 31.823 0.031 0.000 0.656 101 V HN 0.435 nan 8.190 nan 0.000 0.451 102 R N -0.113 120.402 120.500 0.024 0.000 2.341 102 R HA 0.010 4.350 4.340 0.000 0.000 0.213 102 R C 1.610 177.902 176.300 -0.013 0.000 1.082 102 R CA 1.310 57.416 56.100 0.011 0.000 1.017 102 R CB -0.362 29.951 30.300 0.023 0.000 0.860 102 R HN 0.623 nan 8.270 nan 0.000 0.473 103 A N -1.535 121.270 122.820 -0.024 0.000 1.938 103 A HA 0.320 4.640 4.320 0.000 0.000 0.207 103 A C 1.636 179.167 177.584 -0.088 0.000 1.292 103 A CA 0.914 52.896 52.037 -0.092 0.000 0.700 103 A CB 0.177 19.081 19.000 -0.160 0.000 0.947 103 A HN 0.399 nan 8.150 nan 0.000 0.476 104 G N -2.246 106.523 108.800 -0.052 0.000 4.397 104 G HA2 0.351 4.311 3.960 0.000 0.000 0.149 104 G HA3 0.351 4.311 3.960 0.000 0.000 0.149 104 G C -0.000 174.889 174.900 -0.017 0.000 0.854 104 G CA 0.142 45.217 45.100 -0.042 0.000 0.842 104 G HN 0.233 nan 8.290 nan 0.000 0.432 105 L N -0.846 120.376 121.223 -0.002 0.000 2.343 105 L HA 0.911 5.251 4.340 0.000 0.000 0.264 105 L C 1.280 178.155 176.870 0.009 0.000 1.050 105 L CA -0.644 54.200 54.840 0.007 0.000 0.956 105 L CB 0.508 42.578 42.059 0.017 0.000 1.576 105 L HN 0.019 nan 8.230 nan 0.000 0.521 106 L N -1.386 119.841 121.223 0.006 0.000 3.782 106 L HA -0.351 3.989 4.340 0.000 0.000 0.053 106 L C 0.153 177.023 176.870 -0.001 0.000 4.256 106 L CA 1.973 56.813 54.840 -0.000 0.000 0.725 106 L CB -1.150 40.912 42.059 0.005 0.000 3.466 106 L HN 0.782 nan 8.230 nan 0.000 0.901 107 K N -0.273 120.129 120.400 0.004 0.000 3.729 107 K HA -0.164 4.156 4.320 0.000 0.000 0.292 107 K C 0.347 176.949 176.600 0.004 0.000 1.118 107 K CA 0.727 57.015 56.287 0.002 0.000 0.885 107 K CB -1.256 31.242 32.500 -0.004 0.000 1.391 107 K HN 0.574 nan 8.250 nan 0.000 0.448 108 K N -2.001 118.409 120.400 0.017 0.000 2.985 108 K HA -0.253 4.067 4.320 0.000 0.000 0.277 108 K C 0.939 177.555 176.600 0.026 0.000 1.075 108 K CA 1.314 57.618 56.287 0.030 0.000 0.822 108 K CB -1.076 31.428 32.500 0.007 0.000 1.211 108 K HN 0.755 nan 8.250 nan 0.000 0.458 109 G N 0.687 109.494 108.800 0.012 0.000 3.375 109 G HA2 0.002 3.962 3.960 0.000 0.000 0.247 109 G HA3 0.002 3.962 3.960 0.000 0.000 0.247 109 G C 0.181 175.089 174.900 0.015 0.000 1.343 109 G CA -0.082 45.016 45.100 -0.003 0.000 1.368 109 G HN 0.294 nan 8.290 nan 0.000 0.549 110 Y N -0.332 119.877 120.300 -0.151 0.000 3.061 110 Y HA -0.345 4.205 4.550 0.000 0.000 0.351 110 Y C 1.246 176.893 175.900 -0.421 0.000 1.132 110 Y CA 0.807 58.772 58.100 -0.225 0.000 1.257 110 Y CB -0.290 38.046 38.460 -0.205 0.000 1.035 110 Y HN 0.522 nan 8.280 nan 0.000 0.631 111 R N 0.204 120.229 120.500 -0.792 0.000 4.211 111 R HA -0.078 4.262 4.340 0.000 0.000 0.105 111 R C -0.286 175.589 176.300 -0.708 0.000 0.348 111 R CA 0.873 56.186 56.100 -1.312 0.000 0.774 111 R CB -0.798 28.725 30.300 -1.294 0.000 1.120 111 R HN 0.487 nan 8.270 nan 0.000 0.212 112 L N 2.923 123.740 121.223 -0.677 0.000 2.307 112 L HA 0.466 4.806 4.340 0.000 0.000 0.282 112 L C -0.361 176.512 176.870 0.005 0.000 1.051 112 L CA -0.351 54.400 54.840 -0.148 0.000 0.804 112 L CB 1.489 43.518 42.059 -0.051 0.000 1.197 112 L HN 0.650 nan 8.230 nan 0.000 0.431 113 K N 6.981 127.379 120.400 -0.004 0.000 2.483 113 K HA 0.387 4.707 4.320 0.000 0.000 0.256 113 K C -0.387 176.120 176.600 -0.155 0.000 0.961 113 K CA -0.727 55.512 56.287 -0.079 0.000 0.873 113 K CB 1.147 33.633 32.500 -0.023 0.000 1.107 113 K HN 0.754 nan 8.250 nan 0.000 0.432 114 I N 3.938 124.311 120.570 -0.329 0.000 2.533 114 I HA 0.127 4.297 4.170 0.000 0.000 0.284 114 I C -0.615 175.421 176.117 -0.135 0.000 1.109 114 I CA -0.374 60.785 61.300 -0.235 0.000 1.412 114 I CB 0.567 38.378 38.000 -0.315 0.000 1.396 114 I HN 0.650 nan 8.210 nan 0.000 0.543 115 L N 5.690 126.882 121.223 -0.052 0.000 2.801 115 L HA 0.627 4.967 4.340 0.000 0.000 0.221 115 L C 1.392 178.268 176.870 0.009 0.000 1.895 115 L CA 0.409 55.240 54.840 -0.015 0.000 2.760 115 L CB 0.393 42.443 42.059 -0.014 0.000 2.629 115 L HN 0.990 nan 8.230 nan 0.000 0.670 116 G N 0.483 109.289 108.800 0.010 0.000 2.530 116 G HA2 -0.286 3.674 3.960 0.000 0.000 0.405 116 G HA3 -0.286 3.674 3.960 0.000 0.000 0.405 116 G C -0.398 174.515 174.900 0.022 0.000 1.363 116 G CA 0.932 46.042 45.100 0.016 0.000 0.927 116 G HN 0.751 nan 8.290 nan 0.000 0.525 117 E N -1.805 118.408 120.200 0.021 0.000 2.437 117 E HA 0.671 5.021 4.350 0.000 0.000 0.253 117 E C 0.256 176.870 176.600 0.024 0.000 0.905 117 E CA -0.208 56.206 56.400 0.022 0.000 0.871 117 E CB 0.264 29.975 29.700 0.018 0.000 1.649 117 E HN 2.420 nan 8.360 nan 0.000 0.422 118 G N 0.788 109.601 108.800 0.021 0.000 3.055 118 G HA2 -0.054 3.906 3.960 0.000 0.000 0.654 118 G HA3 -0.054 3.906 3.960 0.000 0.000 0.654 118 G C -0.840 174.073 174.900 0.022 0.000 1.134 118 G CA -0.471 44.642 45.100 0.022 0.000 1.049 118 G HN 0.493 nan 8.290 nan 0.000 0.458 119 E N -0.283 119.928 120.200 0.018 0.000 3.127 119 E HA 0.012 4.362 4.350 0.000 0.000 0.299 119 E C 1.271 177.882 176.600 0.017 0.000 0.757 119 E CA 1.358 57.768 56.400 0.016 0.000 1.106 119 E CB -0.406 29.302 29.700 0.014 0.000 0.714 119 E HN 1.657 nan 8.360 nan 0.000 0.498 120 A N 4.519 127.350 122.820 0.019 0.000 2.505 120 A HA 0.034 4.354 4.320 0.000 0.000 0.271 120 A C 0.619 178.208 177.584 0.010 0.000 1.112 120 A CA -0.012 52.036 52.037 0.019 0.000 0.781 120 A CB 0.148 19.163 19.000 0.026 0.000 1.059 120 A HN 0.286 nan 8.150 nan 0.000 0.508 121 K N 2.864 123.267 120.400 0.005 0.000 2.230 121 K HA 0.266 4.586 4.320 0.000 0.000 0.253 121 K C -2.240 174.355 176.600 -0.009 0.000 1.008 121 K CA -1.490 54.796 56.287 -0.002 0.000 0.910 121 K CB 0.232 32.728 32.500 -0.006 0.000 0.994 121 K HN 0.483 nan 8.250 nan 0.000 0.495 122 P HA 0.153 nan 4.420 nan 0.000 0.273 122 P C -1.140 176.146 177.300 -0.022 0.000 1.428 122 P CA -0.101 62.991 63.100 -0.014 0.000 0.995 122 P CB -0.324 31.370 31.700 -0.011 0.000 1.286 123 L N -0.740 120.468 121.223 -0.025 0.000 2.724 123 L HA 0.534 4.874 4.340 0.000 0.000 0.258 123 L C -1.014 175.841 176.870 -0.026 0.000 0.967 123 L CA -1.316 53.503 54.840 -0.035 0.000 0.891 123 L CB 1.937 43.958 42.059 -0.062 0.000 1.456 123 L HN -0.121 nan 8.230 nan 0.000 0.416 124 K N 1.476 121.861 120.400 -0.025 0.000 2.349 124 K HA 0.478 4.798 4.320 0.000 0.000 0.289 124 K C -0.849 175.755 176.600 0.007 0.000 1.064 124 K CA -0.327 55.956 56.287 -0.006 0.000 0.947 124 K CB 1.556 34.050 32.500 -0.010 0.000 1.007 124 K HN 0.503 nan 8.250 nan 0.000 0.478 125 V N 5.874 125.827 119.914 0.066 0.000 2.357 125 V HA 0.283 4.403 4.120 0.000 0.000 0.284 125 V C -0.759 175.461 176.094 0.209 0.000 1.018 125 V CA -0.688 61.673 62.300 0.101 0.000 0.841 125 V CB 1.498 33.397 31.823 0.128 0.000 0.991 125 V HN 0.411 nan 8.190 nan 0.000 0.437 126 V N 8.091 128.075 119.914 0.117 0.000 2.385 126 V HA 0.791 4.911 4.120 0.000 0.000 0.269 126 V C 0.717 176.859 176.094 0.079 0.000 1.043 126 V CA 0.666 63.041 62.300 0.126 0.000 0.906 126 V CB 0.356 32.208 31.823 0.048 0.000 0.995 126 V HN 1.146 nan 8.190 nan 0.000 0.467 127 A N 3.523 126.402 122.820 0.097 0.000 3.042 127 A HA 0.676 4.996 4.320 0.000 0.000 0.229 127 A C 0.604 178.207 177.584 0.032 0.000 1.185 127 A CA -0.316 51.689 52.037 -0.054 0.000 0.844 127 A CB 0.991 19.625 19.000 -0.609 0.000 1.403 127 A HN 0.798 nan 8.150 nan 0.000 0.555 128 H N -1.275 117.767 119.070 -0.046 0.000 2.927 128 H HA 0.528 5.084 4.556 0.000 0.000 0.255 128 H C 0.212 175.604 175.328 0.107 0.000 0.974 128 H CA 0.866 56.963 56.048 0.083 0.000 1.199 128 H CB 1.077 30.937 29.762 0.162 0.000 1.447 128 H HN 0.819 nan 8.280 nan 0.000 0.467 129 A N 0.734 123.614 122.820 0.099 0.000 2.594 129 A HA 0.526 4.846 4.320 0.000 0.000 0.296 129 A C -1.947 175.561 177.584 -0.127 0.000 1.061 129 A CA -0.573 51.495 52.037 0.052 0.000 0.689 129 A CB 0.895 19.811 19.000 -0.140 0.000 1.280 129 A HN 0.075 nan 8.150 nan 0.000 0.406 130 F N 0.696 120.632 119.950 -0.024 0.000 2.546 130 F HA 0.625 5.152 4.527 0.000 0.000 0.320 130 F C 1.021 176.802 175.800 -0.032 0.000 1.076 130 F CA -0.629 57.360 58.000 -0.017 0.000 0.928 130 F CB 2.418 41.411 39.000 -0.013 0.000 1.189 130 F HN 0.545 nan 8.300 nan 0.000 0.465 131 S N 2.095 117.873 115.700 0.130 0.000 2.533 131 S HA 0.031 4.501 4.470 0.000 0.000 0.282 131 S C 1.352 176.001 174.600 0.080 0.000 1.304 131 S CA -0.429 57.810 58.200 0.066 0.000 1.063 131 S CB 0.692 63.917 63.200 0.043 0.000 0.881 131 S HN 0.811 nan 8.310 nan 0.000 0.493 132 K N 3.436 123.863 120.400 0.044 0.000 2.127 132 K HA -0.156 4.164 4.320 0.000 0.000 0.208 132 K C 2.197 178.815 176.600 0.029 0.000 1.047 132 K CA 2.036 58.341 56.287 0.030 0.000 0.927 132 K CB -0.517 31.990 32.500 0.012 0.000 0.716 132 K HN 0.629 nan 8.250 nan 0.000 0.450 133 S N -0.304 115.414 115.700 0.030 0.000 2.345 133 S HA -0.079 4.391 4.470 0.000 0.000 0.220 133 S C 2.020 176.644 174.600 0.040 0.000 1.031 133 S CA 1.151 59.367 58.200 0.027 0.000 0.996 133 S CB -0.326 62.887 63.200 0.022 0.000 0.882 133 S HN 0.472 nan 8.310 nan 0.000 0.445 134 A N 1.931 124.789 122.820 0.064 0.000 2.019 134 A HA 0.081 4.401 4.320 0.000 0.000 0.219 134 A C 2.213 179.865 177.584 0.114 0.000 1.164 134 A CA 1.255 53.347 52.037 0.092 0.000 0.644 134 A CB -0.775 18.295 19.000 0.115 0.000 0.805 134 A HN 0.573 nan 8.150 nan 0.000 0.449 135 L N -0.410 120.875 121.223 0.104 0.000 2.083 135 L HA -0.151 4.189 4.340 0.000 0.000 0.209 135 L C 2.160 179.017 176.870 -0.023 0.000 1.083 135 L CA 2.459 57.311 54.840 0.020 0.000 0.752 135 L CB -0.921 41.132 42.059 -0.010 0.000 0.899 135 L HN 0.389 nan 8.230 nan 0.000 0.433 136 E N 0.286 120.485 120.200 -0.002 0.000 2.015 136 E HA -0.184 4.166 4.350 0.000 0.000 0.191 136 E C 2.146 178.742 176.600 -0.006 0.000 0.991 136 E CA 1.281 57.674 56.400 -0.011 0.000 0.802 136 E CB -0.087 29.611 29.700 -0.003 0.000 0.759 136 E HN 0.297 nan 8.360 nan 0.000 0.447 137 K N -0.227 120.179 120.400 0.010 0.000 2.127 137 K HA -0.233 4.087 4.320 0.000 0.000 0.212 137 K C 1.830 178.434 176.600 0.007 0.000 1.050 137 K CA 1.880 58.175 56.287 0.013 0.000 0.929 137 K CB -0.388 32.128 32.500 0.026 0.000 0.715 137 K HN 0.169 nan 8.250 nan 0.000 0.457 138 L N -0.783 120.445 121.223 0.008 0.000 2.477 138 L HA 0.149 4.489 4.340 0.000 0.000 0.220 138 L C 1.875 178.727 176.870 -0.031 0.000 1.106 138 L CA 1.114 55.952 54.840 -0.003 0.000 0.851 138 L CB -0.684 41.385 42.059 0.015 0.000 0.994 138 L HN -0.070 nan 8.230 nan 0.000 0.462 139 K N 1.552 121.925 120.400 -0.045 0.000 2.209 139 K HA -0.009 4.311 4.320 0.000 0.000 0.204 139 K C 1.042 177.619 176.600 -0.038 0.000 1.048 139 K CA 1.207 57.459 56.287 -0.058 0.000 0.940 139 K CB -0.012 32.451 32.500 -0.061 0.000 0.729 139 K HN 0.437 nan 8.250 nan 0.000 0.451 140 A N -0.149 122.656 122.820 -0.025 0.000 3.264 140 A HA 0.595 4.915 4.320 0.000 0.000 0.299 140 A C 0.368 177.944 177.584 -0.014 0.000 1.272 140 A CA 0.160 52.187 52.037 -0.018 0.000 1.030 140 A CB 0.231 19.223 19.000 -0.013 0.000 1.102 140 A HN 0.393 nan 8.150 nan 0.000 0.615 141 A N -1.544 121.265 122.820 -0.017 0.000 2.031 141 A HA 0.529 4.849 4.320 0.000 0.000 0.159 141 A C 0.794 178.368 177.584 -0.016 0.000 2.021 141 A CA 0.898 52.927 52.037 -0.013 0.000 1.557 141 A CB -0.465 18.531 19.000 -0.007 0.000 1.617 141 A HN 1.987 nan 8.150 nan 0.000 0.297 142 G N -1.250 107.537 108.800 -0.022 0.000 2.489 142 G HA2 0.608 4.568 3.960 0.000 0.000 0.305 142 G HA3 0.608 4.568 3.960 0.000 0.000 0.305 142 G C -0.071 174.806 174.900 -0.038 0.000 1.311 142 G CA 0.352 45.437 45.100 -0.026 0.000 0.813 142 G HN 1.195 nan 8.290 nan 0.000 0.480 143 G N -1.232 107.546 108.800 -0.037 0.000 2.547 143 G HA2 0.618 4.578 3.960 0.000 0.000 0.291 143 G HA3 0.618 4.578 3.960 0.000 0.000 0.291 143 G C -0.630 174.239 174.900 -0.052 0.000 1.211 143 G CA 0.138 45.207 45.100 -0.052 0.000 0.950 143 G HN 1.259 nan 8.290 nan 0.000 0.504 144 E N -1.219 118.931 120.200 -0.084 0.000 2.595 144 E HA 0.217 4.567 4.350 0.000 0.000 0.377 144 E C -2.978 173.554 176.600 -0.112 0.000 1.055 144 E CA -1.369 54.990 56.400 -0.068 0.000 0.722 144 E CB -0.203 29.412 29.700 -0.142 0.000 1.481 144 E HN 0.226 nan 8.360 nan 0.000 0.392 145 P HA -0.053 nan 4.420 nan 0.000 0.261 145 P C 0.419 177.777 177.300 0.097 0.000 1.173 145 P CA -0.167 62.933 63.100 -0.001 0.000 0.760 145 P CB 0.829 32.537 31.700 0.013 0.000 0.783 146 V N 5.080 125.026 119.914 0.054 0.000 3.923 146 V HA 0.025 4.145 4.120 0.000 0.000 0.264 146 V C 1.112 177.288 176.094 0.136 0.000 0.897 146 V CA -0.325 62.100 62.300 0.208 0.000 0.882 146 V CB -0.027 31.849 31.823 0.088 0.000 1.206 146 V HN 0.418 nan 8.190 nan 0.000 0.396 147 L N 0.792 122.070 121.223 0.093 0.000 2.257 147 L HA 0.219 4.559 4.340 0.000 0.000 0.208 147 L C 0.062 176.858 176.870 -0.124 0.000 1.157 147 L CA 0.803 55.602 54.840 -0.068 0.000 0.836 147 L CB -1.409 40.649 42.059 -0.002 0.000 1.175 147 L HN 0.781 nan 8.230 nan 0.000 0.589 148 L N -2.989 118.114 121.223 -0.200 0.000 2.786 148 L HA 0.828 5.168 4.340 0.000 0.000 0.259 148 L C -0.629 176.176 176.870 -0.109 0.000 1.099 148 L CA -0.884 53.870 54.840 -0.144 0.000 0.995 148 L CB 1.563 43.515 42.059 -0.178 0.000 1.580 148 L HN 0.942 nan 8.230 nan 0.000 0.373 149 E N 0.173 120.332 120.200 -0.069 0.000 2.185 149 E HA 0.678 5.028 4.350 0.000 0.000 0.249 149 E C -1.479 175.117 176.600 -0.006 0.000 1.408 149 E CA -0.372 56.012 56.400 -0.027 0.000 0.937 149 E CB 1.124 30.824 29.700 -0.001 0.000 1.581 149 E HN 0.926 nan 8.360 nan 0.000 0.498 150 A N 0.000 122.831 122.820 0.018 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.052 52.037 0.025 0.000 0.836 150 A CB 0.000 19.026 19.000 0.044 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486