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 3k8y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.254 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 T N 1.660 116.154 114.554 -0.100 0.000 2.870 2 T HA 0.255 4.605 4.350 -0.000 0.000 0.300 2 T C -0.521 174.013 174.700 -0.278 0.000 0.989 2 T CA 0.062 62.030 62.100 -0.220 0.000 1.139 2 T CB 0.438 69.146 68.868 -0.265 0.000 0.920 2 T HN 0.575 nan 8.240 nan 0.000 0.537 3 E N 2.076 122.070 120.200 -0.344 0.000 2.183 3 E HA 0.364 4.714 4.350 -0.000 0.000 0.271 3 E C -1.490 174.854 176.600 -0.427 0.000 0.919 3 E CA -0.786 55.459 56.400 -0.259 0.000 0.781 3 E CB 0.833 30.455 29.700 -0.130 0.000 1.140 3 E HN 0.573 nan 8.360 nan 0.000 0.402 4 Y N 2.571 122.857 120.300 -0.023 0.000 2.328 4 Y HA 0.306 4.856 4.550 -0.000 0.000 0.336 4 Y C -0.250 175.631 175.900 -0.031 0.000 0.960 4 Y CA -0.864 57.220 58.100 -0.026 0.000 1.134 4 Y CB 1.649 40.095 38.460 -0.023 0.000 1.166 4 Y HN 0.265 nan 8.280 nan 0.000 0.464 5 K N 5.588 126.030 120.400 0.071 0.000 2.266 5 K HA 0.439 4.759 4.320 -0.000 0.000 0.274 5 K C -1.011 175.556 176.600 -0.055 0.000 1.090 5 K CA -0.171 56.118 56.287 0.003 0.000 0.925 5 K CB 0.571 33.055 32.500 -0.027 0.000 1.225 5 K HN 0.562 nan 8.250 nan 0.000 0.458 6 L N 2.795 124.000 121.223 -0.030 0.000 2.322 6 L HA 0.557 4.897 4.340 -0.000 0.000 0.279 6 L C -0.259 176.536 176.870 -0.124 0.000 1.036 6 L CA -1.302 53.492 54.840 -0.076 0.000 0.807 6 L CB 1.562 43.663 42.059 0.069 0.000 1.226 6 L HN 0.181 nan 8.230 nan 0.000 0.433 7 V N 2.965 122.731 119.914 -0.247 0.000 2.531 7 V HA 0.363 4.483 4.120 -0.000 0.000 0.301 7 V C -0.189 175.857 176.094 -0.079 0.000 1.034 7 V CA -0.662 61.522 62.300 -0.192 0.000 0.865 7 V CB 2.340 34.010 31.823 -0.256 0.000 0.995 7 V HN 0.434 nan 8.190 nan 0.000 0.424 8 V N 5.854 125.729 119.914 -0.065 0.000 2.350 8 V HA 0.631 4.751 4.120 -0.000 0.000 0.276 8 V C 0.027 176.062 176.094 -0.099 0.000 1.028 8 V CA -0.389 61.880 62.300 -0.052 0.000 0.860 8 V CB 1.455 33.275 31.823 -0.006 0.000 0.990 8 V HN 0.767 nan 8.190 nan 0.000 0.453 9 V N 2.137 121.992 119.914 -0.099 0.000 3.074 9 V HA 1.166 5.286 4.120 -0.000 0.000 0.314 9 V C 0.036 175.869 176.094 -0.435 0.000 1.117 9 V CA -0.066 62.091 62.300 -0.237 0.000 1.014 9 V CB 1.688 33.423 31.823 -0.148 0.000 1.057 9 V HN 1.431 nan 8.190 nan 0.000 0.438 10 G N 0.095 108.421 108.800 -0.791 0.000 2.353 10 G HA2 0.616 4.575 3.960 -0.000 0.000 0.308 10 G HA3 0.616 4.575 3.960 -0.000 0.000 0.308 10 G C -0.403 174.417 174.900 -0.134 0.000 1.418 10 G CA -0.091 44.690 45.100 -0.533 0.000 0.966 10 G HN 2.007 nan 8.290 nan 0.000 0.638 11 A N -0.528 122.354 122.820 0.102 0.000 2.429 11 A HA 0.673 4.993 4.320 -0.000 0.000 0.242 11 A C 1.396 179.078 177.584 0.162 0.000 1.088 11 A CA 0.941 53.108 52.037 0.217 0.000 0.784 11 A CB -0.074 19.058 19.000 0.221 0.000 1.038 11 A HN 2.394 nan 8.150 nan 0.000 0.501 12 G N -1.061 107.856 108.800 0.196 0.000 2.353 12 G HA2 0.505 4.465 3.960 -0.000 0.000 0.239 12 G HA3 0.505 4.465 3.960 -0.000 0.000 0.239 12 G C 1.213 176.217 174.900 0.173 0.000 1.295 12 G CA 0.494 45.718 45.100 0.207 0.000 0.884 12 G HN 2.345 nan 8.290 nan 0.000 0.537 13 G N -0.009 108.837 108.800 0.076 0.000 2.159 13 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.256 13 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.256 13 G C 1.225 176.031 174.900 -0.156 0.000 0.977 13 G CA 0.911 45.886 45.100 -0.209 0.000 0.652 13 G HN 1.971 nan 8.290 nan 0.000 0.531 14 V N -2.452 117.431 119.914 -0.051 0.000 3.041 14 V HA 0.531 4.651 4.120 -0.000 0.000 0.260 14 V C 1.883 177.935 176.094 -0.071 0.000 1.105 14 V CA 1.612 63.894 62.300 -0.030 0.000 1.125 14 V CB -0.147 31.689 31.823 0.023 0.000 0.730 14 V HN 2.261 nan 8.190 nan 0.000 0.479 15 G N 0.191 108.933 108.800 -0.097 0.000 2.151 15 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.156 15 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.156 15 G C 0.498 175.364 174.900 -0.058 0.000 1.017 15 G CA 0.252 45.305 45.100 -0.079 0.000 0.686 15 G HN 0.465 nan 8.290 nan 0.000 0.503 16 K N 0.434 120.801 120.400 -0.055 0.000 2.032 16 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 16 K C 2.611 179.197 176.600 -0.023 0.000 1.048 16 K CA 1.796 58.061 56.287 -0.036 0.000 0.927 16 K CB -0.230 32.249 32.500 -0.035 0.000 0.712 16 K HN 0.316 nan 8.250 nan 0.000 0.441 17 S N 0.874 116.553 115.700 -0.035 0.000 2.355 17 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 17 S C 2.177 176.721 174.600 -0.094 0.000 1.031 17 S CA 1.153 59.325 58.200 -0.046 0.000 0.993 17 S CB -0.248 62.943 63.200 -0.015 0.000 0.859 17 S HN 0.436 nan 8.310 nan 0.000 0.453 18 A N 1.478 124.249 122.820 -0.083 0.000 1.908 18 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 18 A C 2.129 179.693 177.584 -0.033 0.000 1.181 18 A CA 1.189 53.183 52.037 -0.072 0.000 0.627 18 A CB -0.763 18.242 19.000 0.008 0.000 0.818 18 A HN 0.440 nan 8.150 nan 0.000 0.445 19 L N -0.889 120.333 121.223 -0.001 0.000 2.017 19 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 19 L C 2.850 179.742 176.870 0.036 0.000 1.073 19 L CA 1.894 56.770 54.840 0.060 0.000 0.745 19 L CB -0.841 41.276 42.059 0.097 0.000 0.894 19 L HN 0.361 nan 8.230 nan 0.000 0.432 20 T N -0.023 114.506 114.554 -0.040 0.000 2.746 20 T HA -0.134 4.215 4.350 -0.000 0.000 0.267 20 T C 1.877 176.270 174.700 -0.511 0.000 1.039 20 T CA 1.322 63.243 62.100 -0.298 0.000 1.142 20 T CB -0.188 68.482 68.868 -0.330 0.000 0.866 20 T HN 0.188 nan 8.240 nan 0.000 0.444 21 I N 0.836 121.144 120.570 -0.437 0.000 2.315 21 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 21 I C 2.772 178.669 176.117 -0.366 0.000 1.117 21 I CA 0.980 62.016 61.300 -0.440 0.000 1.404 21 I CB -0.289 37.487 38.000 -0.373 0.000 1.071 21 I HN 0.167 nan 8.210 nan 0.000 0.419 22 Q N 1.205 120.849 119.800 -0.260 0.000 2.050 22 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 22 Q C 2.084 177.975 176.000 -0.182 0.000 0.980 22 Q CA 1.801 57.500 55.803 -0.173 0.000 0.840 22 Q CB -0.421 28.277 28.738 -0.066 0.000 0.898 22 Q HN 0.447 nan 8.270 nan 0.000 0.424 23 L N -0.461 120.614 121.223 -0.247 0.000 1.994 23 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 23 L C 1.921 178.631 176.870 -0.266 0.000 1.071 23 L CA 1.684 56.336 54.840 -0.314 0.000 0.745 23 L CB -0.413 41.260 42.059 -0.643 0.000 0.892 23 L HN 0.312 nan 8.230 nan 0.000 0.431 24 I N -1.052 119.338 120.570 -0.301 0.000 2.480 24 I HA -0.117 4.052 4.170 -0.000 0.000 0.251 24 I C 1.964 178.028 176.117 -0.088 0.000 1.124 24 I CA 1.162 62.344 61.300 -0.196 0.000 1.444 24 I CB -0.908 36.954 38.000 -0.230 0.000 1.098 24 I HN 0.489 nan 8.210 nan 0.000 0.428 25 Q N -0.116 119.630 119.800 -0.089 0.000 2.214 25 Q HA 0.185 4.525 4.340 -0.000 0.000 0.229 25 Q C -0.281 175.781 176.000 0.105 0.000 0.835 25 Q CA -0.157 55.673 55.803 0.045 0.000 0.953 25 Q CB 0.792 29.613 28.738 0.139 0.000 1.131 25 Q HN 0.348 nan 8.270 nan 0.000 0.501 26 N N 1.541 120.236 118.700 -0.008 0.000 2.754 26 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 26 N C -0.942 174.641 175.510 0.121 0.000 1.093 26 N CA 1.571 54.636 53.050 0.025 0.000 0.699 26 N CB -1.615 36.891 38.487 0.031 0.000 1.016 26 N HN 0.641 nan 8.380 nan 0.000 0.552 27 H N -3.306 115.770 119.070 0.009 0.000 2.985 27 H HA 0.636 5.192 4.556 -0.000 0.000 0.360 27 H C -1.261 174.128 175.328 0.102 0.000 1.221 27 H CA -1.078 54.999 56.048 0.048 0.000 1.121 27 H CB 0.649 30.428 29.762 0.027 0.000 1.854 27 H HN -0.045 nan 8.280 nan 0.000 0.551 28 F N 2.496 122.446 119.950 -0.001 0.000 2.405 28 F HA 0.472 4.999 4.527 -0.000 0.000 0.355 28 F C -1.009 174.798 175.800 0.012 0.000 1.121 28 F CA -1.081 56.886 58.000 -0.054 0.000 1.112 28 F CB 1.039 40.025 39.000 -0.022 0.000 1.126 28 F HN 0.474 nan 8.300 nan 0.000 0.481 29 V N 7.649 127.181 119.914 -0.636 0.000 2.389 29 V HA 0.065 4.185 4.120 -0.000 0.000 0.264 29 V C 0.185 175.670 176.094 -1.015 0.000 1.049 29 V CA 0.035 61.998 62.300 -0.561 0.000 0.932 29 V CB 0.761 32.398 31.823 -0.309 0.000 1.011 29 V HN 0.749 nan 8.190 nan 0.000 0.475 30 D N 2.054 122.053 120.400 -0.669 0.000 2.213 30 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 30 D C 1.129 177.310 176.300 -0.198 0.000 0.961 30 D CA 0.565 54.287 54.000 -0.463 0.000 0.853 30 D CB 0.318 41.048 40.800 -0.117 0.000 0.967 30 D HN 0.839 nan 8.370 nan 0.000 0.496 31 E N 0.100 120.222 120.200 -0.129 0.000 2.342 31 E HA 0.037 4.387 4.350 -0.000 0.000 0.257 31 E C -0.827 175.804 176.600 0.052 0.000 1.150 31 E CA -0.724 55.671 56.400 -0.007 0.000 0.926 31 E CB 0.819 30.524 29.700 0.008 0.000 1.074 31 E HN 0.247 nan 8.360 nan 0.000 0.449 32 Y N 1.312 121.591 120.300 -0.036 0.000 2.575 32 Y HA 0.209 4.758 4.550 -0.000 0.000 0.326 32 Y C -1.276 174.622 175.900 -0.003 0.000 0.979 32 Y CA -1.141 56.948 58.100 -0.017 0.000 1.286 32 Y CB 0.958 39.420 38.460 0.003 0.000 1.093 32 Y HN 0.487 nan 8.280 nan 0.000 0.501 33 D N 8.024 128.592 120.400 0.280 0.000 2.441 33 D HA 0.267 4.907 4.640 -0.000 0.000 0.231 33 D C -2.371 174.045 176.300 0.193 0.000 1.073 33 D CA -1.337 52.754 54.000 0.152 0.000 0.850 33 D CB 1.670 42.519 40.800 0.082 0.000 1.062 33 D HN 0.422 nan 8.370 nan 0.000 0.524 34 P HA 0.071 nan 4.420 nan 0.000 0.265 34 P C -0.178 177.183 177.300 0.102 0.000 1.193 34 P CA 0.043 63.256 63.100 0.189 0.000 0.765 34 P CB 0.590 32.366 31.700 0.127 0.000 0.823 35 T N 3.202 117.806 114.554 0.084 0.000 2.909 35 T HA 0.215 4.565 4.350 -0.000 0.000 0.286 35 T C 1.424 176.063 174.700 -0.103 0.000 1.002 35 T CA -0.418 61.687 62.100 0.008 0.000 1.074 35 T CB 0.694 69.577 68.868 0.026 0.000 0.984 35 T HN 0.131 nan 8.240 nan 0.000 0.495 36 I N 1.009 121.466 120.570 -0.189 0.000 2.731 36 I HA 0.278 4.448 4.170 -0.000 0.000 0.235 36 I C 0.932 176.923 176.117 -0.210 0.000 1.064 36 I CA 0.871 61.930 61.300 -0.401 0.000 1.439 36 I CB -0.479 37.294 38.000 -0.379 0.000 1.255 36 I HN 0.698 nan 8.210 nan 0.000 0.446 37 E N 0.554 120.685 120.200 -0.116 0.000 2.506 37 E HA 0.220 4.570 4.350 -0.000 0.000 0.308 37 E C -1.873 174.697 176.600 -0.049 0.000 0.931 37 E CA -0.342 56.026 56.400 -0.054 0.000 0.800 37 E CB 1.425 31.117 29.700 -0.014 0.000 1.292 37 E HN 0.080 nan 8.360 nan 0.000 0.401 38 D N 1.434 121.814 120.400 -0.033 0.000 2.433 38 D HA 0.385 5.025 4.640 -0.000 0.000 0.236 38 D C -1.090 175.161 176.300 -0.082 0.000 1.026 38 D CA -0.452 53.499 54.000 -0.082 0.000 0.884 38 D CB 2.199 42.959 40.800 -0.066 0.000 1.384 38 D HN 0.208 nan 8.370 nan 0.000 0.477 39 S N 0.640 116.204 115.700 -0.227 0.000 2.500 39 S HA 0.670 5.140 4.470 -0.000 0.000 0.301 39 S C -1.665 172.717 174.600 -0.362 0.000 1.092 39 S CA -0.542 57.566 58.200 -0.154 0.000 1.030 39 S CB 0.422 63.563 63.200 -0.099 0.000 1.031 39 S HN 0.314 nan 8.310 nan 0.000 0.483 40 Y N 1.977 122.255 120.300 -0.037 0.000 2.477 40 Y HA 0.626 5.176 4.550 -0.000 0.000 0.347 40 Y C 0.184 176.060 175.900 -0.040 0.000 0.981 40 Y CA -0.937 57.137 58.100 -0.043 0.000 1.033 40 Y CB 1.844 40.264 38.460 -0.066 0.000 1.245 40 Y HN 0.700 nan 8.280 nan 0.000 0.455 41 R N 3.046 123.608 120.500 0.103 0.000 2.574 41 R HA 0.671 5.011 4.340 -0.000 0.000 0.288 41 R C -1.945 174.382 176.300 0.045 0.000 1.004 41 R CA -0.821 55.311 56.100 0.054 0.000 0.895 41 R CB 1.773 32.086 30.300 0.022 0.000 1.191 41 R HN 0.823 nan 8.270 nan 0.000 0.444 42 K N 2.834 123.252 120.400 0.031 0.000 2.543 42 K HA 0.115 4.435 4.320 -0.000 0.000 0.255 42 K C -1.731 174.881 176.600 0.021 0.000 0.934 42 K CA -0.648 55.651 56.287 0.021 0.000 0.810 42 K CB 2.271 34.777 32.500 0.010 0.000 1.315 42 K HN 0.677 nan 8.250 nan 0.000 0.433 43 Q N 3.449 123.260 119.800 0.018 0.000 2.279 43 Q HA 0.433 4.772 4.340 -0.000 0.000 0.256 43 Q C -0.777 175.234 176.000 0.018 0.000 0.937 43 Q CA -0.592 55.221 55.803 0.017 0.000 0.933 43 Q CB 1.076 29.821 28.738 0.011 0.000 1.189 43 Q HN 0.472 nan 8.270 nan 0.000 0.417 44 V N 0.578 120.502 119.914 0.015 0.000 3.167 44 V HA 0.717 4.837 4.120 -0.000 0.000 0.310 44 V C -0.958 175.126 176.094 -0.017 0.000 1.207 44 V CA -0.992 61.316 62.300 0.013 0.000 1.059 44 V CB 2.014 33.855 31.823 0.030 0.000 1.079 44 V HN 0.471 nan 8.190 nan 0.000 0.446 45 V N 2.263 122.162 119.914 -0.024 0.000 2.357 45 V HA 0.571 4.691 4.120 -0.000 0.000 0.284 45 V C -0.363 175.654 176.094 -0.129 0.000 1.018 45 V CA -0.184 62.087 62.300 -0.048 0.000 0.841 45 V CB 1.071 32.887 31.823 -0.012 0.000 0.991 45 V HN 0.724 nan 8.190 nan 0.000 0.437 46 I N 3.964 124.415 120.570 -0.198 0.000 2.410 46 I HA 0.436 4.606 4.170 -0.000 0.000 0.286 46 I C -0.214 175.804 176.117 -0.165 0.000 1.009 46 I CA -0.513 60.585 61.300 -0.336 0.000 1.111 46 I CB 1.655 39.300 38.000 -0.592 0.000 1.262 46 I HN 0.613 nan 8.210 nan 0.000 0.443 47 D N 5.406 125.747 120.400 -0.099 0.000 2.708 47 D HA -0.202 4.438 4.640 -0.000 0.000 0.236 47 D C 1.131 177.414 176.300 -0.027 0.000 1.146 47 D CA 1.488 55.462 54.000 -0.044 0.000 0.662 47 D CB -0.933 39.840 40.800 -0.044 0.000 1.059 47 D HN 1.169 nan 8.370 nan 0.000 0.428 48 G N 0.147 108.933 108.800 -0.023 0.000 2.205 48 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.261 48 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.261 48 G C 0.099 174.994 174.900 -0.008 0.000 0.980 48 G CA 0.553 45.647 45.100 -0.010 0.000 0.632 48 G HN 0.604 nan 8.290 nan 0.000 0.533 49 E N 1.314 121.505 120.200 -0.014 0.000 2.146 49 E HA 0.509 4.859 4.350 -0.000 0.000 0.282 49 E C -0.199 176.403 176.600 0.002 0.000 0.989 49 E CA -0.314 56.089 56.400 0.005 0.000 0.799 49 E CB 0.502 30.220 29.700 0.031 0.000 1.088 49 E HN 0.091 nan 8.360 nan 0.000 0.397 50 T N 4.423 118.981 114.554 0.007 0.000 2.814 50 T HA 0.267 4.617 4.350 -0.000 0.000 0.297 50 T C -0.195 174.518 174.700 0.022 0.000 0.956 50 T CA -0.338 61.766 62.100 0.007 0.000 1.123 50 T CB -0.348 68.522 68.868 0.003 0.000 0.902 50 T HN 0.610 nan 8.240 nan 0.000 0.528 51 C N 3.085 122.405 119.300 0.033 0.000 3.291 51 C HA 0.854 5.314 4.460 -0.000 0.000 0.316 51 C C -1.146 173.876 174.990 0.054 0.000 1.391 51 C CA -1.373 57.682 59.018 0.062 0.000 1.394 51 C CB 0.432 28.295 27.740 0.206 0.000 1.744 51 C HN 0.723 nan 8.230 nan 0.000 0.461 52 L N 1.524 122.777 121.223 0.050 0.000 2.305 52 L HA 0.692 5.032 4.340 -0.000 0.000 0.284 52 L C -0.622 176.298 176.870 0.084 0.000 1.013 52 L CA -0.623 54.241 54.840 0.040 0.000 0.819 52 L CB 1.002 43.063 42.059 0.003 0.000 1.227 52 L HN 0.750 nan 8.230 nan 0.000 0.417 53 L N 4.789 126.058 121.223 0.077 0.000 2.265 53 L HA 0.398 4.738 4.340 -0.000 0.000 0.288 53 L C -0.256 176.648 176.870 0.056 0.000 1.058 53 L CA -0.279 54.613 54.840 0.087 0.000 0.809 53 L CB 1.101 43.191 42.059 0.053 0.000 1.179 53 L HN 0.594 nan 8.230 nan 0.000 0.429 54 D N 5.776 126.211 120.400 0.059 0.000 2.414 54 D HA 0.397 5.037 4.640 -0.000 0.000 0.232 54 D C -0.795 175.533 176.300 0.047 0.000 1.070 54 D CA -0.352 53.673 54.000 0.042 0.000 0.839 54 D CB 1.216 42.029 40.800 0.022 0.000 1.079 54 D HN 0.351 nan 8.370 nan 0.000 0.521 55 I N 3.900 124.511 120.570 0.068 0.000 2.378 55 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 55 I C -0.384 175.792 176.117 0.098 0.000 0.992 55 I CA -1.055 60.293 61.300 0.080 0.000 1.154 55 I CB 2.101 40.141 38.000 0.067 0.000 1.315 55 I HN 0.228 nan 8.210 nan 0.000 0.448 56 L N 6.210 127.455 121.223 0.037 0.000 2.272 56 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 56 L C -0.542 176.318 176.870 -0.017 0.000 1.032 56 L CA -0.008 54.834 54.840 0.003 0.000 0.810 56 L CB 1.056 43.079 42.059 -0.059 0.000 1.205 56 L HN 0.449 nan 8.230 nan 0.000 0.422 57 D N 3.083 123.509 120.400 0.043 0.000 2.359 57 D HA 0.327 4.967 4.640 -0.000 0.000 0.230 57 D C -0.149 176.127 176.300 -0.040 0.000 1.118 57 D CA -0.118 53.901 54.000 0.033 0.000 0.844 57 D CB 0.905 41.803 40.800 0.162 0.000 1.059 57 D HN 0.641 nan 8.370 nan 0.000 0.493 58 T N 0.417 114.901 114.554 -0.117 0.000 2.923 58 T HA 0.749 5.099 4.350 -0.000 0.000 0.281 58 T C 0.231 174.932 174.700 0.002 0.000 0.995 58 T CA -0.990 61.030 62.100 -0.134 0.000 0.985 58 T CB 1.366 69.986 68.868 -0.414 0.000 1.114 58 T HN 0.340 nan 8.240 nan 0.000 0.548 59 A N 0.036 122.907 122.820 0.084 0.000 2.366 59 A HA 0.618 4.938 4.320 -0.000 0.000 0.272 59 A C 1.356 179.079 177.584 0.231 0.000 1.135 59 A CA -0.268 51.848 52.037 0.132 0.000 0.804 59 A CB 0.009 19.072 19.000 0.106 0.000 1.064 59 A HN 1.151 nan 8.150 nan 0.000 0.499 60 G N 0.843 109.770 108.800 0.212 0.000 2.662 60 G HA2 0.067 4.026 3.960 -0.000 0.000 0.212 60 G HA3 0.067 4.026 3.960 -0.000 0.000 0.212 60 G C 0.535 175.597 174.900 0.270 0.000 1.141 60 G CA 0.002 45.252 45.100 0.250 0.000 0.797 60 G HN 0.637 nan 8.290 nan 0.000 0.531 61 Q N 0.894 120.857 119.800 0.272 0.000 2.289 61 Q HA 0.112 4.452 4.340 -0.000 0.000 0.273 61 Q C 0.993 177.130 176.000 0.229 0.000 1.029 61 Q CA 0.138 56.091 55.803 0.250 0.000 0.896 61 Q CB 1.170 30.073 28.738 0.276 0.000 1.182 61 Q HN 0.542 nan 8.270 nan 0.000 0.385 62 E N 2.054 122.340 120.200 0.144 0.000 2.267 62 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 62 E C 0.903 177.522 176.600 0.031 0.000 0.998 62 E CA 0.774 57.228 56.400 0.089 0.000 0.830 62 E CB 0.280 30.011 29.700 0.051 0.000 0.751 62 E HN 0.499 nan 8.360 nan 0.000 0.491 63 E N -0.005 120.178 120.200 -0.028 0.000 2.219 63 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 63 E C 0.517 176.932 176.600 -0.309 0.000 0.998 63 E CA 1.086 57.353 56.400 -0.221 0.000 0.818 63 E CB -0.137 29.332 29.700 -0.385 0.000 0.741 63 E HN 0.440 nan 8.360 nan 0.000 0.477 64 Y N -0.498 119.843 120.300 0.068 0.000 2.658 64 Y HA 0.164 4.714 4.550 -0.000 0.000 0.276 64 Y C 1.661 177.609 175.900 0.081 0.000 1.167 64 Y CA 0.078 58.225 58.100 0.078 0.000 1.230 64 Y CB -0.017 38.506 38.460 0.105 0.000 1.144 64 Y HN 0.021 nan 8.280 nan 0.000 0.529 65 S N -0.764 115.017 115.700 0.135 0.000 2.442 65 S HA -0.180 4.290 4.470 -0.000 0.000 0.236 65 S C 2.166 176.782 174.600 0.027 0.000 1.007 65 S CA 0.814 59.058 58.200 0.073 0.000 0.965 65 S CB -0.248 62.952 63.200 -0.000 0.000 0.773 65 S HN 0.386 nan 8.310 nan 0.000 0.504 66 A N 1.614 124.457 122.820 0.038 0.000 2.121 66 A HA 0.225 4.545 4.320 -0.000 0.000 0.218 66 A C 2.140 179.732 177.584 0.014 0.000 1.154 66 A CA 1.085 53.129 52.037 0.011 0.000 0.679 66 A CB -0.723 18.288 19.000 0.018 0.000 0.795 66 A HN 0.623 nan 8.150 nan 0.000 0.458 67 M N -1.217 118.425 119.600 0.070 0.000 2.558 67 M HA 0.008 4.488 4.480 -0.000 0.000 0.255 67 M C 1.994 178.230 176.300 -0.107 0.000 1.113 67 M CA 0.491 55.836 55.300 0.075 0.000 1.097 67 M CB -0.099 32.625 32.600 0.206 0.000 1.426 67 M HN 0.354 nan 8.290 nan 0.000 0.488 68 R N 0.675 121.020 120.500 -0.259 0.000 2.075 68 R HA -0.113 4.226 4.340 -0.000 0.000 0.232 68 R C 1.563 177.464 176.300 -0.665 0.000 1.126 68 R CA 1.247 56.873 56.100 -0.789 0.000 0.963 68 R CB -0.413 29.644 30.300 -0.405 0.000 0.858 68 R HN 0.389 nan 8.270 nan 0.000 0.435 69 D N 0.648 120.865 120.400 -0.305 0.000 2.116 69 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 69 D C 1.944 178.163 176.300 -0.136 0.000 0.998 69 D CA 1.389 55.276 54.000 -0.188 0.000 0.836 69 D CB -0.103 40.631 40.800 -0.109 0.000 0.951 69 D HN 0.127 nan 8.370 nan 0.000 0.449 70 Q N 0.487 120.226 119.800 -0.102 0.000 2.050 70 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 70 Q C 2.198 178.244 176.000 0.077 0.000 0.980 70 Q CA 1.500 57.302 55.803 -0.001 0.000 0.840 70 Q CB -0.656 28.104 28.738 0.038 0.000 0.898 70 Q HN 0.565 nan 8.270 nan 0.000 0.424 71 Y N -1.541 118.822 120.300 0.106 0.000 2.373 71 Y HA 0.135 4.685 4.550 -0.000 0.000 0.293 71 Y C 1.735 177.772 175.900 0.229 0.000 1.129 71 Y CA 0.861 59.044 58.100 0.139 0.000 1.226 71 Y CB -0.708 37.835 38.460 0.139 0.000 1.000 71 Y HN 0.056 nan 8.280 nan 0.000 0.549 72 M N 0.308 120.048 119.600 0.234 0.000 2.254 72 M HA -0.056 4.424 4.480 -0.000 0.000 0.265 72 M C 2.157 178.630 176.300 0.288 0.000 1.066 72 M CA 1.391 56.899 55.300 0.347 0.000 1.123 72 M CB -0.195 32.389 32.600 -0.027 0.000 1.388 72 M HN 0.191 nan 8.290 nan 0.000 0.425 73 R N -0.485 120.103 120.500 0.146 0.000 2.081 73 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 73 R C 2.035 178.418 176.300 0.137 0.000 1.131 73 R CA 1.761 57.928 56.100 0.112 0.000 0.960 73 R CB -0.641 29.695 30.300 0.059 0.000 0.856 73 R HN 0.329 nan 8.270 nan 0.000 0.436 74 T N -0.095 114.549 114.554 0.150 0.000 2.978 74 T HA 0.048 4.398 4.350 -0.000 0.000 0.262 74 T C 1.038 175.786 174.700 0.079 0.000 1.063 74 T CA 0.757 62.920 62.100 0.105 0.000 1.140 74 T CB -0.031 68.894 68.868 0.094 0.000 0.886 74 T HN 0.360 nan 8.240 nan 0.000 0.470 75 G N 0.821 109.680 108.800 0.098 0.000 2.491 75 G HA2 0.206 4.165 3.960 -0.000 0.000 0.242 75 G HA3 0.206 4.165 3.960 -0.000 0.000 0.242 75 G C 0.241 175.053 174.900 -0.147 0.000 1.266 75 G CA -0.354 44.658 45.100 -0.147 0.000 0.844 75 G HN 0.366 nan 8.290 nan 0.000 0.571 76 E N 0.553 120.635 120.200 -0.196 0.000 2.307 76 E HA 0.200 4.550 4.350 -0.000 0.000 0.195 76 E C 1.195 177.719 176.600 -0.126 0.000 0.975 76 E CA 0.442 56.793 56.400 -0.080 0.000 0.878 76 E CB 0.686 30.379 29.700 -0.011 0.000 0.845 76 E HN 0.557 nan 8.360 nan 0.000 0.488 77 G N 0.251 108.853 108.800 -0.329 0.000 2.696 77 G HA2 0.533 4.493 3.960 -0.000 0.000 0.295 77 G HA3 0.533 4.493 3.960 -0.000 0.000 0.295 77 G C -1.599 172.990 174.900 -0.519 0.000 1.398 77 G CA -0.698 44.257 45.100 -0.242 0.000 0.920 77 G HN -0.052 nan 8.290 nan 0.000 0.492 78 F N 0.232 120.180 119.950 -0.004 0.000 2.518 78 F HA 0.502 5.029 4.527 -0.000 0.000 0.323 78 F C -0.189 175.590 175.800 -0.035 0.000 1.129 78 F CA -0.839 57.160 58.000 -0.002 0.000 0.920 78 F CB 2.490 41.505 39.000 0.024 0.000 1.160 78 F HN 0.291 nan 8.300 nan 0.000 0.440 79 L N 4.127 125.380 121.223 0.050 0.000 2.261 79 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 79 L C -0.872 175.993 176.870 -0.008 0.000 1.059 79 L CA -0.065 54.742 54.840 -0.056 0.000 0.816 79 L CB 0.167 42.074 42.059 -0.253 0.000 1.191 79 L HN 0.711 nan 8.230 nan 0.000 0.431 80 C N 5.077 124.403 119.300 0.044 0.000 2.225 80 C HA 0.512 4.972 4.460 -0.000 0.000 0.328 80 C C 0.207 175.248 174.990 0.085 0.000 1.187 80 C CA -1.057 57.995 59.018 0.056 0.000 1.665 80 C CB -0.215 27.603 27.740 0.131 0.000 2.253 80 C HN 0.494 nan 8.230 nan 0.000 0.497 81 V N 5.244 125.163 119.914 0.008 0.000 2.427 81 V HA 0.641 4.761 4.120 -0.000 0.000 0.286 81 V C -0.084 176.088 176.094 0.130 0.000 1.034 81 V CA -0.309 61.993 62.300 0.003 0.000 0.893 81 V CB 0.860 32.631 31.823 -0.086 0.000 0.982 81 V HN 0.758 nan 8.190 nan 0.000 0.452 82 F N 2.330 122.332 119.950 0.086 0.000 2.654 82 F HA 0.997 5.524 4.527 -0.000 0.000 0.334 82 F C -0.080 175.780 175.800 0.100 0.000 1.078 82 F CA -1.519 56.552 58.000 0.119 0.000 0.986 82 F CB 1.516 40.653 39.000 0.228 0.000 1.362 82 F HN 0.553 nan 8.300 nan 0.000 0.498 83 A N 1.364 124.284 122.820 0.167 0.000 2.317 83 A HA 0.590 4.910 4.320 -0.000 0.000 0.327 83 A C 0.491 178.181 177.584 0.177 0.000 1.178 83 A CA -0.513 51.536 52.037 0.020 0.000 0.817 83 A CB 0.410 19.439 19.000 0.048 0.000 1.189 83 A HN 1.086 nan 8.150 nan 0.000 0.489 84 I N 0.600 121.193 120.570 0.037 0.000 2.916 84 I HA -0.084 4.086 4.170 -0.000 0.000 0.267 84 I C 0.993 177.178 176.117 0.113 0.000 1.263 84 I CA 1.459 62.847 61.300 0.147 0.000 1.471 84 I CB -0.475 37.563 38.000 0.063 0.000 1.089 84 I HN 0.536 nan 8.210 nan 0.000 0.468 85 N N 0.751 119.503 118.700 0.087 0.000 2.273 85 N HA 0.063 4.803 4.740 -0.000 0.000 0.231 85 N C -0.299 175.265 175.510 0.091 0.000 1.134 85 N CA -0.057 53.034 53.050 0.069 0.000 0.856 85 N CB -0.422 38.092 38.487 0.044 0.000 1.068 85 N HN 0.422 nan 8.380 nan 0.000 0.510 86 N N -0.004 118.780 118.700 0.139 0.000 2.675 86 N HA 0.168 4.908 4.740 -0.000 0.000 0.254 86 N C -0.094 175.526 175.510 0.183 0.000 1.224 86 N CA -0.139 53.001 53.050 0.150 0.000 0.777 86 N CB 0.997 39.580 38.487 0.159 0.000 1.256 86 N HN -0.120 nan 8.380 nan 0.000 0.531 87 T N 1.012 115.643 114.554 0.129 0.000 2.759 87 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 87 T C 1.577 176.373 174.700 0.161 0.000 1.042 87 T CA 1.357 63.533 62.100 0.126 0.000 1.140 87 T CB 0.140 69.052 68.868 0.072 0.000 0.864 87 T HN 0.347 nan 8.240 nan 0.000 0.455 88 K N 1.868 122.348 120.400 0.132 0.000 2.103 88 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 88 K C 2.456 179.146 176.600 0.150 0.000 1.048 88 K CA 1.908 58.268 56.287 0.121 0.000 0.930 88 K CB -0.677 31.885 32.500 0.104 0.000 0.716 88 K HN 0.424 nan 8.250 nan 0.000 0.444 89 S N -0.593 115.225 115.700 0.196 0.000 2.399 89 S HA -0.141 4.329 4.470 -0.000 0.000 0.231 89 S C 2.032 176.784 174.600 0.254 0.000 1.022 89 S CA 0.882 59.227 58.200 0.241 0.000 0.983 89 S CB -0.748 62.619 63.200 0.278 0.000 0.803 89 S HN 0.363 nan 8.310 nan 0.000 0.480 90 F N 2.736 122.695 119.950 0.015 0.000 2.113 90 F HA 0.071 4.598 4.527 -0.000 0.000 0.297 90 F C 2.250 177.957 175.800 -0.155 0.000 1.103 90 F CA 1.677 59.488 58.000 -0.316 0.000 1.248 90 F CB -0.502 38.154 39.000 -0.572 0.000 0.999 90 F HN 0.219 nan 8.300 nan 0.000 0.475 91 E N -0.241 119.910 120.200 -0.081 0.000 2.153 91 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 91 E C 1.593 178.161 176.600 -0.053 0.000 0.988 91 E CA 1.251 57.577 56.400 -0.123 0.000 0.811 91 E CB -0.254 29.448 29.700 0.002 0.000 0.746 91 E HN 0.422 nan 8.360 nan 0.000 0.466 92 D N 0.521 120.946 120.400 0.040 0.000 2.310 92 D HA -0.096 4.544 4.640 -0.000 0.000 0.212 92 D C 1.743 178.163 176.300 0.198 0.000 0.965 92 D CA 0.430 54.507 54.000 0.130 0.000 0.879 92 D CB 0.020 40.946 40.800 0.210 0.000 0.921 92 D HN 0.140 nan 8.370 nan 0.000 0.510 93 I N 0.517 121.154 120.570 0.111 0.000 2.264 93 I HA -0.273 3.896 4.170 -0.000 0.000 0.248 93 I C 2.218 178.454 176.117 0.198 0.000 1.111 93 I CA 1.252 62.653 61.300 0.168 0.000 1.382 93 I CB -0.942 37.078 38.000 0.033 0.000 1.060 93 I HN 0.128 nan 8.210 nan 0.000 0.418 94 H N 1.406 120.496 119.070 0.034 0.000 2.387 94 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 94 H C 2.187 177.514 175.328 -0.000 0.000 1.099 94 H CA 1.629 57.707 56.048 0.051 0.000 1.315 94 H CB 0.181 29.950 29.762 0.013 0.000 1.380 94 H HN 0.239 nan 8.280 nan 0.000 0.513 95 Q N -0.680 119.106 119.800 -0.023 0.000 2.167 95 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 95 Q C 2.027 177.887 176.000 -0.233 0.000 0.970 95 Q CA 1.242 56.948 55.803 -0.161 0.000 0.855 95 Q CB -0.404 28.242 28.738 -0.153 0.000 0.911 95 Q HN 0.636 nan 8.270 nan 0.000 0.438 96 Y N 0.573 120.822 120.300 -0.085 0.000 2.163 96 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 96 Y C 2.655 178.434 175.900 -0.203 0.000 1.136 96 Y CA 1.186 59.232 58.100 -0.091 0.000 1.147 96 Y CB -0.059 38.397 38.460 -0.006 0.000 0.987 96 Y HN 0.023 nan 8.280 nan 0.000 0.509 97 R N 0.947 121.384 120.500 -0.105 0.000 2.081 97 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 97 R C 1.714 177.790 176.300 -0.374 0.000 1.131 97 R CA 1.639 57.539 56.100 -0.333 0.000 0.960 97 R CB -0.233 29.700 30.300 -0.612 0.000 0.856 97 R HN 0.333 nan 8.270 nan 0.000 0.436 98 E N 0.583 120.538 120.200 -0.408 0.000 2.110 98 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 98 E C 1.883 178.332 176.600 -0.252 0.000 0.988 98 E CA 1.020 57.203 56.400 -0.361 0.000 0.804 98 E CB -0.138 29.322 29.700 -0.400 0.000 0.745 98 E HN 0.491 nan 8.360 nan 0.000 0.458 99 Q N 0.332 119.989 119.800 -0.239 0.000 2.083 99 Q HA -0.079 4.260 4.340 -0.000 0.000 0.198 99 Q C 2.352 178.221 176.000 -0.218 0.000 0.969 99 Q CA 0.794 56.473 55.803 -0.207 0.000 0.838 99 Q CB -0.033 28.578 28.738 -0.212 0.000 0.900 99 Q HN 0.214 nan 8.270 nan 0.000 0.436 100 I N 1.074 121.480 120.570 -0.274 0.000 2.151 100 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 100 I C 2.615 178.579 176.117 -0.255 0.000 1.080 100 I CA 1.554 62.631 61.300 -0.371 0.000 1.339 100 I CB -0.389 37.262 38.000 -0.582 0.000 1.039 100 I HN 0.245 nan 8.210 nan 0.000 0.409 101 K N 1.218 121.482 120.400 -0.228 0.000 2.063 101 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 101 K C 2.321 178.852 176.600 -0.115 0.000 1.048 101 K CA 1.464 57.656 56.287 -0.159 0.000 0.928 101 K CB -0.030 32.371 32.500 -0.164 0.000 0.713 101 K HN 0.265 nan 8.250 nan 0.000 0.442 102 R N 0.175 120.600 120.500 -0.124 0.000 2.066 102 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 102 R C 2.397 178.651 176.300 -0.077 0.000 1.131 102 R CA 1.464 57.509 56.100 -0.093 0.000 0.955 102 R CB -0.449 29.791 30.300 -0.099 0.000 0.851 102 R HN 0.058 nan 8.270 nan 0.000 0.432 103 V N 1.661 121.519 119.914 -0.094 0.000 2.343 103 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 103 V C 2.033 178.105 176.094 -0.036 0.000 1.051 103 V CA 1.601 63.860 62.300 -0.068 0.000 1.036 103 V CB -0.305 31.468 31.823 -0.084 0.000 0.654 103 V HN 0.190 nan 8.190 nan 0.000 0.451 104 K N -0.488 119.886 120.400 -0.043 0.000 2.432 104 K HA -0.015 4.304 4.320 -0.000 0.000 0.196 104 K C 0.799 177.397 176.600 -0.004 0.000 1.038 104 K CA 0.572 56.856 56.287 -0.005 0.000 0.986 104 K CB -0.659 31.841 32.500 0.000 0.000 0.782 104 K HN 0.554 nan 8.250 nan 0.000 0.485 105 D N 0.648 121.035 120.400 -0.023 0.000 2.686 105 D HA -0.165 4.475 4.640 -0.000 0.000 0.235 105 D C -1.164 175.133 176.300 -0.004 0.000 1.160 105 D CA 0.725 54.715 54.000 -0.016 0.000 0.645 105 D CB -0.916 39.881 40.800 -0.006 0.000 1.039 105 D HN 0.109 nan 8.370 nan 0.000 0.423 106 S N -0.417 115.277 115.700 -0.009 0.000 2.533 106 S HA 0.353 4.823 4.470 -0.000 0.000 0.271 106 S C -0.184 174.416 174.600 -0.000 0.000 1.143 106 S CA -0.661 57.546 58.200 0.011 0.000 0.891 106 S CB 1.511 64.733 63.200 0.037 0.000 1.105 106 S HN 0.051 nan 8.310 nan 0.000 0.468 107 D N 1.849 122.260 120.400 0.018 0.000 2.328 107 D HA 0.161 4.801 4.640 -0.000 0.000 0.221 107 D C -0.512 175.822 176.300 0.056 0.000 1.072 107 D CA 0.322 54.334 54.000 0.020 0.000 0.850 107 D CB 0.321 41.139 40.800 0.029 0.000 0.922 107 D HN 0.487 nan 8.370 nan 0.000 0.516 108 D N 0.903 121.356 120.400 0.089 0.000 2.957 108 D HA 0.107 4.747 4.640 -0.000 0.000 0.352 108 D C -0.195 176.242 176.300 0.228 0.000 1.352 108 D CA -0.133 53.977 54.000 0.184 0.000 0.831 108 D CB 1.476 42.383 40.800 0.179 0.000 1.147 108 D HN -0.133 nan 8.370 nan 0.000 0.467 109 V N 1.983 121.950 119.914 0.089 0.000 2.530 109 V HA 0.212 4.332 4.120 -0.000 0.000 0.282 109 V C -2.004 174.039 176.094 -0.084 0.000 1.048 109 V CA -1.449 60.856 62.300 0.009 0.000 0.997 109 V CB 1.059 32.894 31.823 0.020 0.000 0.987 109 V HN 0.027 nan 8.190 nan 0.000 0.477 110 P HA 0.284 nan 4.420 nan 0.000 0.266 110 P C -0.507 176.806 177.300 0.021 0.000 1.215 110 P CA 0.469 63.388 63.100 -0.301 0.000 0.763 110 P CB 0.283 31.765 31.700 -0.362 0.000 0.806 111 M N 1.847 121.487 119.600 0.068 0.000 2.578 111 M HA 0.458 4.938 4.480 -0.000 0.000 0.276 111 M C -1.327 175.039 176.300 0.111 0.000 1.245 111 M CA -0.979 54.395 55.300 0.124 0.000 0.871 111 M CB 2.724 35.402 32.600 0.129 0.000 1.722 111 M HN -0.135 nan 8.290 nan 0.000 0.473 112 V N 2.114 122.087 119.914 0.098 0.000 2.638 112 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 112 V C -1.215 174.956 176.094 0.129 0.000 1.052 112 V CA -0.788 61.566 62.300 0.091 0.000 0.885 112 V CB 2.287 34.114 31.823 0.008 0.000 0.999 112 V HN 0.690 nan 8.190 nan 0.000 0.424 113 L N 5.972 127.326 121.223 0.219 0.000 2.290 113 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 113 L C -0.469 176.578 176.870 0.296 0.000 1.078 113 L CA 0.401 55.441 54.840 0.334 0.000 0.815 113 L CB 1.339 43.679 42.059 0.469 0.000 1.162 113 L HN 0.470 nan 8.230 nan 0.000 0.435 114 V N 4.739 124.765 119.914 0.187 0.000 2.444 114 V HA 0.595 4.715 4.120 -0.000 0.000 0.294 114 V C 0.507 176.436 176.094 -0.275 0.000 1.022 114 V CA -0.479 61.778 62.300 -0.072 0.000 0.850 114 V CB 1.451 33.168 31.823 -0.178 0.000 0.992 114 V HN 0.890 nan 8.190 nan 0.000 0.426 115 G N 3.040 111.601 108.800 -0.400 0.000 2.504 115 G HA2 0.401 4.361 3.960 -0.000 0.000 0.326 115 G HA3 0.401 4.361 3.960 -0.000 0.000 0.326 115 G C -0.379 174.226 174.900 -0.492 0.000 1.073 115 G CA -0.309 44.284 45.100 -0.845 0.000 1.030 115 G HN 0.607 nan 8.290 nan 0.000 0.448 116 N N 1.218 119.641 118.700 -0.462 0.000 2.458 116 N HA 0.317 5.057 4.740 -0.000 0.000 0.271 116 N C 0.658 176.062 175.510 -0.177 0.000 1.210 116 N CA -0.529 52.368 53.050 -0.254 0.000 0.978 116 N CB 0.553 38.924 38.487 -0.193 0.000 1.206 116 N HN 0.492 nan 8.380 nan 0.000 0.536 117 K N -0.514 119.810 120.400 -0.126 0.000 3.192 117 K HA -0.177 4.143 4.320 -0.000 0.000 0.278 117 K C 0.774 177.321 176.600 -0.087 0.000 1.164 117 K CA 0.763 56.996 56.287 -0.090 0.000 0.816 117 K CB -2.647 29.822 32.500 -0.053 0.000 1.256 117 K HN 0.702 nan 8.250 nan 0.000 0.497 118 C N -0.555 118.682 119.300 -0.106 0.000 2.466 118 C HA -0.037 4.423 4.460 -0.000 0.000 0.283 118 C C 2.005 176.948 174.990 -0.077 0.000 1.472 118 C CA 0.661 59.627 59.018 -0.086 0.000 1.765 118 C CB -0.578 27.103 27.740 -0.098 0.000 1.724 118 C HN 0.581 nan 8.230 nan 0.000 0.560 119 D N 1.050 121.394 120.400 -0.093 0.000 2.317 119 D HA -0.018 4.622 4.640 -0.000 0.000 0.211 119 D C 0.751 177.013 176.300 -0.065 0.000 0.966 119 D CA 0.406 54.351 54.000 -0.090 0.000 0.876 119 D CB -0.172 40.550 40.800 -0.129 0.000 0.927 119 D HN 0.542 nan 8.370 nan 0.000 0.519 120 L N 0.507 121.699 121.223 -0.052 0.000 2.375 120 L HA 0.381 4.721 4.340 -0.000 0.000 0.271 120 L C 1.321 178.180 176.870 -0.020 0.000 1.107 120 L CA -0.502 54.321 54.840 -0.029 0.000 0.806 120 L CB 1.684 43.733 42.059 -0.017 0.000 1.146 120 L HN -0.087 nan 8.230 nan 0.000 0.447 121 A N 2.154 124.967 122.820 -0.012 0.000 2.267 121 A HA 0.285 4.605 4.320 -0.000 0.000 0.213 121 A C 1.366 178.949 177.584 -0.001 0.000 1.192 121 A CA 0.535 52.567 52.037 -0.009 0.000 0.851 121 A CB -0.018 18.977 19.000 -0.009 0.000 0.881 121 A HN 0.727 nan 8.150 nan 0.000 0.494 122 A N 0.694 123.517 122.820 0.004 0.000 3.033 122 A HA 0.303 4.623 4.320 -0.000 0.000 0.250 122 A C 0.740 178.333 177.584 0.014 0.000 1.633 122 A CA -0.384 51.659 52.037 0.011 0.000 1.290 122 A CB -0.836 18.174 19.000 0.017 0.000 1.048 122 A HN 0.454 nan 8.150 nan 0.000 0.648 123 R N 0.594 121.099 120.500 0.008 0.000 2.401 123 R HA 0.190 4.530 4.340 -0.000 0.000 0.299 123 R C 0.862 177.164 176.300 0.003 0.000 1.064 123 R CA 1.040 57.146 56.100 0.010 0.000 1.000 123 R CB 0.432 30.733 30.300 0.003 0.000 0.973 123 R HN 0.451 nan 8.270 nan 0.000 0.438 124 T N -0.387 114.170 114.554 0.006 0.000 3.003 124 T HA 0.157 4.507 4.350 -0.000 0.000 0.261 124 T C 0.135 174.798 174.700 -0.062 0.000 1.003 124 T CA -0.261 61.831 62.100 -0.014 0.000 0.917 124 T CB 0.551 69.422 68.868 0.006 0.000 1.084 124 T HN 0.212 nan 8.240 nan 0.000 0.522 125 V N 3.185 123.057 119.914 -0.071 0.000 2.334 125 V HA 0.432 4.552 4.120 -0.000 0.000 0.281 125 V C -0.300 175.707 176.094 -0.147 0.000 1.016 125 V CA -1.025 61.145 62.300 -0.218 0.000 0.832 125 V CB 1.239 32.884 31.823 -0.298 0.000 0.999 125 V HN 0.322 nan 8.190 nan 0.000 0.439 126 E N 2.037 122.132 120.200 -0.174 0.000 2.366 126 E HA 0.170 4.520 4.350 -0.000 0.000 0.266 126 E C 1.319 177.855 176.600 -0.107 0.000 1.051 126 E CA 0.002 56.342 56.400 -0.100 0.000 0.884 126 E CB 1.524 31.173 29.700 -0.084 0.000 1.006 126 E HN 0.568 nan 8.360 nan 0.000 0.417 127 S N 2.384 118.078 115.700 -0.009 0.000 2.372 127 S HA -0.281 4.188 4.470 -0.000 0.000 0.227 127 S C 1.823 176.388 174.600 -0.059 0.000 1.044 127 S CA 2.095 60.332 58.200 0.062 0.000 1.050 127 S CB 0.018 63.299 63.200 0.134 0.000 0.901 127 S HN 0.505 nan 8.310 nan 0.000 0.447 128 R N 0.801 121.267 120.500 -0.057 0.000 2.120 128 R HA -0.016 4.324 4.340 -0.000 0.000 0.234 128 R C 2.440 178.665 176.300 -0.126 0.000 1.123 128 R CA 1.864 57.923 56.100 -0.068 0.000 0.975 128 R CB -0.463 29.811 30.300 -0.044 0.000 0.866 128 R HN 0.571 nan 8.270 nan 0.000 0.446 129 Q N -0.658 119.035 119.800 -0.179 0.000 2.084 129 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 129 Q C 2.106 177.973 176.000 -0.222 0.000 0.978 129 Q CA 1.747 57.424 55.803 -0.209 0.000 0.844 129 Q CB -0.181 28.364 28.738 -0.322 0.000 0.898 129 Q HN 0.492 nan 8.270 nan 0.000 0.426 130 A N 0.851 123.415 122.820 -0.427 0.000 1.929 130 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 130 A C 1.967 179.266 177.584 -0.476 0.000 1.176 130 A CA 1.021 52.752 52.037 -0.510 0.000 0.628 130 A CB -0.327 18.034 19.000 -1.066 0.000 0.816 130 A HN 0.308 nan 8.150 nan 0.000 0.444 131 Q N -0.149 119.421 119.800 -0.384 0.000 2.112 131 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 131 Q C 1.402 177.358 176.000 -0.074 0.000 0.987 131 Q CA 1.657 57.397 55.803 -0.104 0.000 0.858 131 Q CB -0.258 28.480 28.738 -0.001 0.000 0.905 131 Q HN 0.578 nan 8.270 nan 0.000 0.420 132 D N 0.372 120.716 120.400 -0.094 0.000 2.117 132 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 132 D C 1.794 178.016 176.300 -0.131 0.000 0.982 132 D CA 0.619 54.570 54.000 -0.083 0.000 0.828 132 D CB -0.172 40.586 40.800 -0.071 0.000 0.967 132 D HN 0.092 nan 8.370 nan 0.000 0.464 133 L N 1.031 122.160 121.223 -0.156 0.000 2.017 133 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 133 L C 2.115 178.724 176.870 -0.434 0.000 1.073 133 L CA 1.882 56.523 54.840 -0.332 0.000 0.745 133 L CB -0.916 40.962 42.059 -0.301 0.000 0.894 133 L HN -0.017 nan 8.230 nan 0.000 0.432 134 A N -0.288 122.422 122.820 -0.182 0.000 1.908 134 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 134 A C 2.546 180.128 177.584 -0.003 0.000 1.181 134 A CA 1.932 53.957 52.037 -0.020 0.000 0.627 134 A CB -0.735 18.347 19.000 0.137 0.000 0.818 134 A HN 0.547 nan 8.150 nan 0.000 0.445 135 R N 0.381 120.866 120.500 -0.025 0.000 2.091 135 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 135 R C 2.412 178.710 176.300 -0.003 0.000 1.136 135 R CA 2.170 58.272 56.100 0.004 0.000 0.959 135 R CB -0.365 29.931 30.300 -0.006 0.000 0.856 135 R HN 0.642 nan 8.270 nan 0.000 0.437 136 S N -0.661 114.988 115.700 -0.084 0.000 2.419 136 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 136 S C 1.462 176.129 174.600 0.111 0.000 1.016 136 S CA 0.740 58.910 58.200 -0.050 0.000 0.974 136 S CB -0.303 62.803 63.200 -0.157 0.000 0.786 136 S HN 0.443 nan 8.310 nan 0.000 0.492 137 Y N 1.833 122.164 120.300 0.052 0.000 2.511 137 Y HA 0.397 4.947 4.550 -0.000 0.000 0.279 137 Y C 2.014 177.956 175.900 0.070 0.000 1.157 137 Y CA -0.934 57.204 58.100 0.062 0.000 1.300 137 Y CB -0.893 37.608 38.460 0.069 0.000 1.052 137 Y HN 0.432 nan 8.280 nan 0.000 0.529 138 G N 1.476 110.399 108.800 0.204 0.000 2.198 138 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 138 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 138 G C 0.115 175.113 174.900 0.164 0.000 1.042 138 G CA 0.485 45.675 45.100 0.151 0.000 0.791 138 G HN 0.496 nan 8.290 nan 0.000 0.502 139 I N -3.468 117.211 120.570 0.182 0.000 3.042 139 I HA 0.865 5.035 4.170 -0.000 0.000 0.310 139 I C -2.584 173.631 176.117 0.163 0.000 1.117 139 I CA -3.332 58.076 61.300 0.180 0.000 1.003 139 I CB 2.128 40.259 38.000 0.218 0.000 1.228 139 I HN -0.110 nan 8.210 nan 0.000 0.443 140 P HA 0.212 nan 4.420 nan 0.000 0.277 140 P C -1.723 175.701 177.300 0.208 0.000 1.240 140 P CA 0.134 63.319 63.100 0.142 0.000 0.798 140 P CB 0.324 32.077 31.700 0.089 0.000 0.979 141 Y N 2.296 122.639 120.300 0.071 0.000 2.352 141 Y HA 0.648 5.198 4.550 -0.000 0.000 0.339 141 Y C -0.957 174.968 175.900 0.042 0.000 0.992 141 Y CA -0.932 57.217 58.100 0.083 0.000 1.100 141 Y CB 0.822 39.346 38.460 0.107 0.000 1.192 141 Y HN 0.200 nan 8.280 nan 0.000 0.458 142 I N 5.496 125.709 120.570 -0.595 0.000 2.619 142 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 142 I C -0.895 174.769 176.117 -0.755 0.000 1.100 142 I CA -0.918 60.036 61.300 -0.576 0.000 1.043 142 I CB 2.351 40.185 38.000 -0.275 0.000 1.239 142 I HN 0.547 nan 8.210 nan 0.000 0.420 143 E N 3.617 123.458 120.200 -0.599 0.000 2.231 143 E HA 0.552 4.902 4.350 -0.000 0.000 0.277 143 E C -0.695 175.744 176.600 -0.268 0.000 0.999 143 E CA -0.490 55.663 56.400 -0.412 0.000 0.827 143 E CB 2.147 31.682 29.700 -0.274 0.000 1.101 143 E HN 0.680 nan 8.360 nan 0.000 0.393 144 T N -1.337 113.077 114.554 -0.233 0.000 2.896 144 T HA 0.514 4.864 4.350 -0.000 0.000 0.297 144 T C -0.613 173.992 174.700 -0.158 0.000 1.108 144 T CA -0.940 61.051 62.100 -0.181 0.000 1.004 144 T CB 1.797 70.559 68.868 -0.176 0.000 1.159 144 T HN 0.231 nan 8.240 nan 0.000 0.499 145 S N -0.115 115.500 115.700 -0.141 0.000 2.756 145 S HA 0.598 5.068 4.470 -0.000 0.000 0.303 145 S C 1.162 175.674 174.600 -0.148 0.000 1.135 145 S CA -0.178 57.931 58.200 -0.151 0.000 1.066 145 S CB 0.724 63.822 63.200 -0.169 0.000 1.008 145 S HN 1.170 nan 8.310 nan 0.000 0.482 146 A N 4.921 127.676 122.820 -0.108 0.000 2.019 146 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 146 A C 1.983 179.449 177.584 -0.197 0.000 1.164 146 A CA 1.592 53.609 52.037 -0.033 0.000 0.644 146 A CB -0.381 18.699 19.000 0.134 0.000 0.805 146 A HN 0.827 nan 8.150 nan 0.000 0.449 147 K N -0.391 119.645 120.400 -0.608 0.000 2.031 147 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 147 K C 1.922 178.201 176.600 -0.535 0.000 1.049 147 K CA 1.826 57.388 56.287 -1.208 0.000 0.939 147 K CB -0.185 31.587 32.500 -1.214 0.000 0.717 147 K HN 0.559 nan 8.250 nan 0.000 0.438 148 T N -2.584 111.774 114.554 -0.327 0.000 3.060 148 T HA 0.221 4.571 4.350 -0.000 0.000 0.249 148 T C 0.676 175.292 174.700 -0.140 0.000 1.079 148 T CA -0.064 61.916 62.100 -0.199 0.000 1.013 148 T CB 0.081 68.854 68.868 -0.159 0.000 0.975 148 T HN 0.352 nan 8.240 nan 0.000 0.518 149 R N -0.273 120.144 120.500 -0.138 0.000 3.653 149 R HA -0.155 4.185 4.340 -0.000 0.000 0.485 149 R C 0.275 176.514 176.300 -0.102 0.000 0.840 149 R CA 0.921 56.960 56.100 -0.102 0.000 1.409 149 R CB -1.847 28.403 30.300 -0.083 0.000 2.089 149 R HN 0.670 nan 8.270 nan 0.000 0.482 150 Q N 0.796 120.530 119.800 -0.110 0.000 2.262 150 Q HA 0.113 4.453 4.340 -0.000 0.000 0.298 150 Q C 1.264 177.196 176.000 -0.113 0.000 1.083 150 Q CA 1.605 57.344 55.803 -0.106 0.000 0.962 150 Q CB 0.296 28.970 28.738 -0.107 0.000 1.104 150 Q HN 0.409 nan 8.270 nan 0.000 0.376 151 G N 2.404 111.138 108.800 -0.111 0.000 2.189 151 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.267 151 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.267 151 G C 0.618 175.450 174.900 -0.114 0.000 0.975 151 G CA 0.395 45.421 45.100 -0.122 0.000 0.644 151 G HN 0.561 nan 8.290 nan 0.000 0.537 152 V N 0.435 120.295 119.914 -0.090 0.000 2.244 152 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 152 V C 2.578 178.680 176.094 0.014 0.000 1.042 152 V CA 2.787 65.074 62.300 -0.023 0.000 1.006 152 V CB -0.591 31.224 31.823 -0.014 0.000 0.641 152 V HN 0.581 nan 8.190 nan 0.000 0.446 153 E N 0.046 120.165 120.200 -0.135 0.000 2.085 153 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 153 E C 1.987 178.391 176.600 -0.327 0.000 0.994 153 E CA 1.575 57.760 56.400 -0.359 0.000 0.801 153 E CB -0.265 29.118 29.700 -0.528 0.000 0.743 153 E HN 0.622 nan 8.360 nan 0.000 0.453 154 D N 0.539 120.824 120.400 -0.192 0.000 2.123 154 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 154 D C 1.864 178.131 176.300 -0.055 0.000 0.992 154 D CA 1.387 55.326 54.000 -0.103 0.000 0.833 154 D CB -0.340 40.404 40.800 -0.093 0.000 0.954 154 D HN 0.183 nan 8.370 nan 0.000 0.455 155 A N 0.253 123.016 122.820 -0.095 0.000 1.877 155 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 155 A C 2.125 179.619 177.584 -0.150 0.000 1.186 155 A CA 1.063 52.999 52.037 -0.168 0.000 0.620 155 A CB -1.010 17.812 19.000 -0.297 0.000 0.822 155 A HN 0.149 nan 8.150 nan 0.000 0.443 156 F N -1.766 118.158 119.950 -0.042 0.000 2.146 156 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 156 F C 2.266 178.155 175.800 0.149 0.000 1.096 156 F CA 1.267 59.285 58.000 0.030 0.000 1.275 156 F CB -0.542 38.475 39.000 0.028 0.000 1.008 156 F HN 0.237 nan 8.300 nan 0.000 0.480 157 Y N 0.194 120.547 120.300 0.089 0.000 2.242 157 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 157 Y C 2.665 178.539 175.900 -0.043 0.000 1.137 157 Y CA 1.055 59.153 58.100 -0.004 0.000 1.181 157 Y CB -1.726 36.729 38.460 -0.009 0.000 0.989 157 Y HN -0.002 nan 8.280 nan 0.000 0.527 158 T N 0.639 115.268 114.554 0.125 0.000 2.788 158 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 158 T C 2.061 176.770 174.700 0.015 0.000 1.044 158 T CA 1.249 63.376 62.100 0.045 0.000 1.139 158 T CB -0.610 68.267 68.868 0.015 0.000 0.867 158 T HN 0.156 nan 8.240 nan 0.000 0.454 159 L N 1.350 122.575 121.223 0.003 0.000 2.046 159 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 159 L C 2.421 179.257 176.870 -0.056 0.000 1.077 159 L CA 1.445 56.274 54.840 -0.019 0.000 0.747 159 L CB -0.804 41.233 42.059 -0.035 0.000 0.896 159 L HN 0.073 nan 8.230 nan 0.000 0.432 160 V N 0.002 119.848 119.914 -0.114 0.000 2.332 160 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 160 V C 2.698 178.641 176.094 -0.252 0.000 1.055 160 V CA 2.157 64.249 62.300 -0.346 0.000 1.038 160 V CB -0.694 30.800 31.823 -0.548 0.000 0.651 160 V HN 0.470 nan 8.190 nan 0.000 0.450 161 R N -0.417 120.008 120.500 -0.126 0.000 2.148 161 R HA -0.115 4.225 4.340 -0.000 0.000 0.227 161 R C 2.259 178.570 176.300 0.020 0.000 1.103 161 R CA 1.007 57.077 56.100 -0.050 0.000 0.983 161 R CB -0.197 30.093 30.300 -0.016 0.000 0.874 161 R HN 0.527 nan 8.270 nan 0.000 0.451 162 E N 0.799 121.020 120.200 0.035 0.000 2.072 162 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 162 E C 2.065 178.761 176.600 0.160 0.000 0.982 162 E CA 0.860 57.330 56.400 0.116 0.000 0.803 162 E CB -0.062 29.692 29.700 0.090 0.000 0.755 162 E HN 0.351 nan 8.360 nan 0.000 0.453 163 I N 0.901 121.503 120.570 0.052 0.000 2.208 163 I HA -0.277 3.892 4.170 -0.000 0.000 0.245 163 I C 2.390 178.618 176.117 0.185 0.000 1.097 163 I CA 1.166 62.515 61.300 0.082 0.000 1.363 163 I CB -0.215 37.847 38.000 0.103 0.000 1.051 163 I HN -0.024 nan 8.210 nan 0.000 0.413 164 R N 0.355 120.942 120.500 0.144 0.000 2.241 164 R HA -0.147 4.192 4.340 -0.000 0.000 0.224 164 R C 1.967 178.350 176.300 0.138 0.000 1.101 164 R CA 0.852 57.040 56.100 0.148 0.000 0.995 164 R CB -0.193 30.159 30.300 0.086 0.000 0.870 164 R HN 0.519 nan 8.270 nan 0.000 0.463 165 Q N -0.890 119.016 119.800 0.177 0.000 2.425 165 Q HA 0.014 4.354 4.340 -0.000 0.000 0.204 165 Q C -0.153 175.864 176.000 0.029 0.000 0.933 165 Q CA 0.443 56.306 55.803 0.100 0.000 0.939 165 Q CB 0.362 29.143 28.738 0.072 0.000 1.044 165 Q HN 0.416 nan 8.270 nan 0.000 0.513 166 H N 0.000 119.104 119.070 0.056 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 166 H CA 0.000 56.081 56.048 0.055 0.000 1.023 166 H CB 0.000 29.801 29.762 0.065 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496