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 2c21_1_D DATA FIRST_RESID 3 DATA SEQUENCE SRRMLHTMIR VGDLDRSIKF YTERLGMKVL RKWDVPEDKY TLVFLGYGPE DATA SEQUENCE MSSTVLELTY NYGVTSYKHD EAYGHIAIGV EDVKELVADM RKHDVPIDYE DATA SEQUENCE DESGFMAFVV DPDGYYIELL NEKTMMEKAE ADMKEQGTA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.593 174.600 -0.012 0.000 1.055 3 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 3 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 4 R N 0.982 121.475 120.500 -0.012 0.000 2.808 4 R HA 0.752 5.091 4.340 -0.001 0.000 0.272 4 R C -0.999 175.291 176.300 -0.016 0.000 0.995 4 R CA -1.003 55.087 56.100 -0.017 0.000 0.917 4 R CB 2.379 32.669 30.300 -0.018 0.000 1.217 4 R HN 0.803 nan 8.270 nan 0.000 0.471 5 R N 1.809 122.297 120.500 -0.022 0.000 2.566 5 R HA 0.302 4.641 4.340 -0.001 0.000 0.271 5 R C -0.974 175.308 176.300 -0.031 0.000 1.071 5 R CA -0.724 55.364 56.100 -0.019 0.000 0.915 5 R CB 1.395 31.686 30.300 -0.014 0.000 1.228 5 R HN 0.419 nan 8.270 nan 0.000 0.449 6 M N 6.027 125.612 119.600 -0.024 0.000 2.356 6 M HA 0.048 4.527 4.480 -0.001 0.000 0.348 6 M C 0.581 176.861 176.300 -0.033 0.000 1.595 6 M CA 0.572 55.851 55.300 -0.035 0.000 1.095 6 M CB 0.265 32.859 32.600 -0.011 0.000 1.963 6 M HN 0.736 nan 8.290 nan 0.000 0.459 7 L N 3.614 124.787 121.223 -0.084 0.000 2.286 7 L HA 0.124 4.464 4.340 -0.001 0.000 0.203 7 L C 0.928 177.833 176.870 0.058 0.000 1.068 7 L CA 0.511 55.324 54.840 -0.045 0.000 0.811 7 L CB 0.016 42.014 42.059 -0.101 0.000 0.989 7 L HN 0.746 nan 8.230 nan 0.000 0.467 8 H N -2.926 116.162 119.070 0.031 0.000 2.935 8 H HA 0.304 4.859 4.556 -0.001 0.000 0.297 8 H C -1.553 173.777 175.328 0.004 0.000 1.423 8 H CA -0.799 55.272 56.048 0.038 0.000 1.161 8 H CB 1.281 31.111 29.762 0.113 0.000 1.841 8 H HN -0.288 nan 8.280 nan 0.000 0.506 9 T N 2.717 117.372 114.554 0.169 0.000 2.824 9 T HA 0.336 4.686 4.350 -0.001 0.000 0.282 9 T C -0.124 174.575 174.700 -0.001 0.000 0.993 9 T CA -0.773 61.361 62.100 0.056 0.000 0.967 9 T CB 1.363 70.245 68.868 0.023 0.000 0.960 9 T HN 0.467 nan 8.240 nan 0.000 0.441 10 M N 5.352 124.916 119.600 -0.060 0.000 2.294 10 M HA 0.616 5.096 4.480 -0.001 0.000 0.335 10 M C -1.328 174.794 176.300 -0.297 0.000 1.079 10 M CA -1.180 54.016 55.300 -0.174 0.000 0.982 10 M CB 0.565 33.099 32.600 -0.110 0.000 1.651 10 M HN 0.777 nan 8.290 nan 0.000 0.437 11 I N 1.947 122.290 120.570 -0.377 0.000 2.785 11 I HA 0.622 4.792 4.170 -0.001 0.000 0.302 11 I C -0.802 175.115 176.117 -0.332 0.000 1.069 11 I CA -1.064 59.950 61.300 -0.476 0.000 1.045 11 I CB 2.129 39.585 38.000 -0.907 0.000 1.236 11 I HN 0.640 nan 8.210 nan 0.000 0.429 12 R N 3.178 123.497 120.500 -0.303 0.000 2.404 12 R HA 0.734 5.074 4.340 -0.001 0.000 0.291 12 R C -0.829 175.313 176.300 -0.264 0.000 1.025 12 R CA -0.824 55.034 56.100 -0.403 0.000 0.991 12 R CB 2.059 31.853 30.300 -0.843 0.000 1.053 12 R HN 0.678 nan 8.270 nan 0.000 0.479 13 V N -1.083 118.847 119.914 0.027 0.000 2.789 13 V HA 0.603 4.723 4.120 -0.001 0.000 0.311 13 V C 0.528 176.945 176.094 0.538 0.000 1.073 13 V CA -0.611 61.868 62.300 0.298 0.000 0.921 13 V CB 1.855 33.815 31.823 0.228 0.000 1.009 13 V HN 0.856 nan 8.190 nan 0.000 0.426 14 G N 1.398 110.490 108.800 0.487 0.000 2.603 14 G HA2 0.120 4.079 3.960 -0.001 0.000 0.214 14 G HA3 0.120 4.079 3.960 -0.001 0.000 0.214 14 G C 0.168 175.242 174.900 0.290 0.000 1.140 14 G CA 0.927 46.276 45.100 0.415 0.000 0.800 14 G HN 0.850 nan 8.290 nan 0.000 0.533 15 D N -0.333 120.154 120.400 0.145 0.000 2.476 15 D HA 0.198 4.838 4.640 -0.001 0.000 0.251 15 D C 0.935 177.204 176.300 -0.053 0.000 1.291 15 D CA -0.725 53.254 54.000 -0.036 0.000 0.939 15 D CB 1.563 42.361 40.800 -0.003 0.000 1.221 15 D HN -0.112 nan 8.370 nan 0.000 0.567 16 L N 3.768 124.864 121.223 -0.211 0.000 2.017 16 L HA -0.032 4.308 4.340 -0.001 0.000 0.208 16 L C 1.312 178.162 176.870 -0.033 0.000 1.073 16 L CA 1.959 56.741 54.840 -0.097 0.000 0.745 16 L CB -0.226 41.728 42.059 -0.176 0.000 0.894 16 L HN 0.362 nan 8.230 nan 0.000 0.432 17 D N -0.871 119.487 120.400 -0.070 0.000 2.144 17 D HA -0.188 4.452 4.640 -0.001 0.000 0.200 17 D C 2.280 178.590 176.300 0.018 0.000 0.978 17 D CA 0.983 54.969 54.000 -0.024 0.000 0.833 17 D CB -0.139 40.634 40.800 -0.045 0.000 0.961 17 D HN 0.322 nan 8.370 nan 0.000 0.470 18 R N 0.613 121.123 120.500 0.016 0.000 2.081 18 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 18 R C 2.130 178.489 176.300 0.098 0.000 1.131 18 R CA 1.453 57.581 56.100 0.046 0.000 0.960 18 R CB 0.003 30.320 30.300 0.030 0.000 0.856 18 R HN -0.009 nan 8.270 nan 0.000 0.436 19 S N 0.671 116.445 115.700 0.124 0.000 2.355 19 S HA -0.097 4.373 4.470 -0.001 0.000 0.222 19 S C 1.914 176.707 174.600 0.322 0.000 1.031 19 S CA 1.312 59.654 58.200 0.236 0.000 0.993 19 S CB -0.189 63.164 63.200 0.255 0.000 0.859 19 S HN 0.284 nan 8.310 nan 0.000 0.453 20 I N 1.566 122.256 120.570 0.200 0.000 2.163 20 I HA -0.267 3.903 4.170 -0.001 0.000 0.243 20 I C 2.545 178.747 176.117 0.141 0.000 1.085 20 I CA 1.334 62.734 61.300 0.166 0.000 1.347 20 I CB -0.283 37.765 38.000 0.080 0.000 1.044 20 I HN 0.250 nan 8.210 nan 0.000 0.408 21 K N 0.665 121.127 120.400 0.102 0.000 2.032 21 K HA -0.264 4.056 4.320 -0.001 0.000 0.209 21 K C 2.232 178.860 176.600 0.047 0.000 1.048 21 K CA 1.890 58.212 56.287 0.059 0.000 0.927 21 K CB -0.276 32.254 32.500 0.050 0.000 0.712 21 K HN 0.168 nan 8.250 nan 0.000 0.441 22 F N 0.501 120.408 119.950 -0.072 0.000 2.069 22 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 22 F C 1.720 177.387 175.800 -0.221 0.000 1.113 22 F CA 1.648 59.536 58.000 -0.186 0.000 1.214 22 F CB -0.505 38.316 39.000 -0.298 0.000 0.978 22 F HN 0.058 nan 8.300 nan 0.000 0.474 23 Y N 0.681 120.999 120.300 0.031 0.000 2.293 23 Y HA -0.173 4.377 4.550 -0.001 0.000 0.291 23 Y C 2.819 178.624 175.900 -0.159 0.000 1.137 23 Y CA 1.772 59.815 58.100 -0.095 0.000 1.202 23 Y CB -1.194 37.283 38.460 0.029 0.000 0.990 23 Y HN 0.273 nan 8.280 nan 0.000 0.537 24 T N -2.781 111.780 114.554 0.011 0.000 2.781 24 T HA -0.069 4.281 4.350 -0.001 0.000 0.252 24 T C 1.630 176.282 174.700 -0.080 0.000 1.039 24 T CA 1.202 63.287 62.100 -0.026 0.000 1.147 24 T CB -0.413 68.454 68.868 -0.002 0.000 0.865 24 T HN 0.306 nan 8.240 nan 0.000 0.423 25 E N 0.733 120.865 120.200 -0.114 0.000 2.072 25 E HA 0.003 4.353 4.350 -0.001 0.000 0.190 25 E C 2.710 179.175 176.600 -0.226 0.000 0.982 25 E CA 0.565 56.876 56.400 -0.148 0.000 0.803 25 E CB 0.045 29.655 29.700 -0.150 0.000 0.755 25 E HN 0.294 nan 8.360 nan 0.000 0.453 26 R N 0.131 120.422 120.500 -0.349 0.000 2.112 26 R HA 0.113 4.453 4.340 -0.001 0.000 0.216 26 R C 2.073 178.149 176.300 -0.373 0.000 1.080 26 R CA 0.578 56.418 56.100 -0.434 0.000 0.996 26 R CB 0.036 29.925 30.300 -0.685 0.000 0.902 26 R HN 0.207 nan 8.270 nan 0.000 0.449 27 L N -0.742 120.263 121.223 -0.364 0.000 2.664 27 L HA 0.251 4.590 4.340 -0.001 0.000 0.233 27 L C 0.835 177.768 176.870 0.105 0.000 1.113 27 L CA 0.396 55.161 54.840 -0.125 0.000 0.896 27 L CB 0.480 42.480 42.059 -0.098 0.000 1.163 27 L HN 0.379 nan 8.230 nan 0.000 0.497 28 G N 0.442 109.268 108.800 0.043 0.000 2.143 28 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.249 28 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.249 28 G C 0.345 175.347 174.900 0.171 0.000 0.981 28 G CA 0.072 45.255 45.100 0.137 0.000 0.665 28 G HN 0.204 nan 8.290 nan 0.000 0.528 29 M N 0.128 119.703 119.600 -0.041 0.000 2.198 29 M HA 0.399 4.879 4.480 -0.001 0.000 0.315 29 M C 0.900 177.144 176.300 -0.094 0.000 1.134 29 M CA 0.265 55.398 55.300 -0.278 0.000 1.171 29 M CB 0.664 33.035 32.600 -0.382 0.000 1.413 29 M HN 0.373 nan 8.290 nan 0.000 0.467 30 K N 0.062 120.407 120.400 -0.092 0.000 2.259 30 K HA 0.592 4.912 4.320 -0.001 0.000 0.249 30 K C -1.320 175.264 176.600 -0.027 0.000 0.942 30 K CA -0.964 55.305 56.287 -0.030 0.000 0.816 30 K CB 1.433 33.932 32.500 -0.001 0.000 1.155 30 K HN 0.396 nan 8.250 nan 0.000 0.428 31 V N 4.788 124.701 119.914 -0.001 0.000 2.479 31 V HA -0.007 4.112 4.120 -0.001 0.000 0.281 31 V C 1.262 177.374 176.094 0.031 0.000 1.031 31 V CA -0.045 62.266 62.300 0.018 0.000 1.038 31 V CB 0.239 32.079 31.823 0.028 0.000 0.981 31 V HN 0.765 nan 8.190 nan 0.000 0.478 32 L N 4.972 126.225 121.223 0.051 0.000 2.189 32 L HA 0.291 4.631 4.340 -0.001 0.000 0.199 32 L C 1.032 177.941 176.870 0.066 0.000 1.074 32 L CA 0.757 55.628 54.840 0.052 0.000 0.783 32 L CB -0.086 42.006 42.059 0.054 0.000 0.955 32 L HN 0.784 nan 8.230 nan 0.000 0.460 33 R N -0.719 119.854 120.500 0.121 0.000 2.728 33 R HA 0.494 4.833 4.340 -0.001 0.000 0.274 33 R C -1.661 174.773 176.300 0.223 0.000 1.032 33 R CA -0.939 55.244 56.100 0.139 0.000 0.866 33 R CB 1.521 31.881 30.300 0.101 0.000 1.263 33 R HN -0.210 nan 8.270 nan 0.000 0.475 34 K N 0.747 121.275 120.400 0.213 0.000 2.340 34 K HA 0.446 4.766 4.320 -0.001 0.000 0.244 34 K C -1.531 175.277 176.600 0.347 0.000 0.973 34 K CA -0.846 55.587 56.287 0.244 0.000 0.828 34 K CB 2.478 35.064 32.500 0.144 0.000 1.226 34 K HN 0.626 nan 8.250 nan 0.000 0.437 35 W N 3.154 124.526 121.300 0.120 0.000 2.664 35 W HA 0.203 4.862 4.660 -0.001 0.000 0.314 35 W C -1.827 174.708 176.519 0.027 0.000 1.010 35 W CA -0.440 56.959 57.345 0.090 0.000 1.306 35 W CB 1.270 30.830 29.460 0.167 0.000 1.254 35 W HN 0.619 nan 8.180 nan 0.000 0.404 36 D N 3.849 124.111 120.400 -0.230 0.000 2.256 36 D HA 0.478 5.118 4.640 -0.001 0.000 0.240 36 D C -1.065 174.946 176.300 -0.482 0.000 1.062 36 D CA -0.265 53.601 54.000 -0.223 0.000 0.832 36 D CB 2.120 42.879 40.800 -0.068 0.000 1.135 36 D HN 0.028 nan 8.370 nan 0.000 0.484 37 V N 6.934 126.493 119.914 -0.592 0.000 2.315 37 V HA 0.242 4.361 4.120 -0.001 0.000 0.265 37 V C -1.656 174.165 176.094 -0.454 0.000 1.019 37 V CA -1.206 60.720 62.300 -0.623 0.000 0.824 37 V CB 1.182 32.482 31.823 -0.871 0.000 1.072 37 V HN 0.520 nan 8.190 nan 0.000 0.448 38 P HA -0.166 nan 4.420 nan 0.000 0.218 38 P C 1.589 178.797 177.300 -0.154 0.000 1.148 38 P CA 1.054 64.104 63.100 -0.084 0.000 0.822 38 P CB 0.586 32.310 31.700 0.040 0.000 0.784 39 E N -0.130 119.985 120.200 -0.143 0.000 2.150 39 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 39 E C 1.007 177.544 176.600 -0.105 0.000 0.985 39 E CA 1.248 57.592 56.400 -0.094 0.000 0.814 39 E CB -0.751 28.909 29.700 -0.067 0.000 0.752 39 E HN 0.092 nan 8.360 nan 0.000 0.466 40 D N 0.018 120.331 120.400 -0.146 0.000 2.349 40 D HA 0.074 4.713 4.640 -0.001 0.000 0.214 40 D C -0.302 175.927 176.300 -0.118 0.000 1.063 40 D CA 0.126 54.102 54.000 -0.039 0.000 0.847 40 D CB 0.192 41.097 40.800 0.174 0.000 0.933 40 D HN 0.124 nan 8.370 nan 0.000 0.513 41 K N -0.106 120.008 120.400 -0.476 0.000 3.096 41 K HA -0.235 4.084 4.320 -0.001 0.000 0.266 41 K C -0.771 175.275 176.600 -0.922 0.000 1.043 41 K CA 0.456 56.139 56.287 -1.006 0.000 0.758 41 K CB -2.080 30.179 32.500 -0.402 0.000 1.260 41 K HN 0.461 nan 8.250 nan 0.000 0.481 42 Y N -3.900 115.920 120.300 -0.801 0.000 2.609 42 Y HA 0.673 5.223 4.550 -0.001 0.000 0.336 42 Y C -0.752 175.181 175.900 0.054 0.000 1.129 42 Y CA -1.102 56.840 58.100 -0.262 0.000 1.040 42 Y CB 1.700 40.091 38.460 -0.115 0.000 1.310 42 Y HN -0.090 nan 8.280 nan 0.000 0.460 43 T N 3.844 118.626 114.554 0.381 0.000 2.886 43 T HA 0.615 4.965 4.350 -0.001 0.000 0.292 43 T C -0.988 173.934 174.700 0.371 0.000 1.012 43 T CA -0.687 61.612 62.100 0.331 0.000 0.982 43 T CB 1.250 70.353 68.868 0.391 0.000 1.018 43 T HN 0.673 nan 8.240 nan 0.000 0.451 44 L N 2.424 123.858 121.223 0.351 0.000 2.334 44 L HA 0.868 5.208 4.340 -0.001 0.000 0.276 44 L C -0.741 176.184 176.870 0.092 0.000 1.014 44 L CA -1.213 53.735 54.840 0.181 0.000 0.815 44 L CB 1.759 43.954 42.059 0.227 0.000 1.268 44 L HN 0.315 nan 8.230 nan 0.000 0.428 45 V N 2.218 122.054 119.914 -0.129 0.000 2.638 45 V HA 0.446 4.565 4.120 -0.001 0.000 0.306 45 V C -0.851 175.036 176.094 -0.345 0.000 1.052 45 V CA -0.460 61.786 62.300 -0.090 0.000 0.885 45 V CB 1.952 33.763 31.823 -0.019 0.000 0.999 45 V HN 0.376 nan 8.190 nan 0.000 0.424 46 F N 5.293 125.203 119.950 -0.067 0.000 2.427 46 F HA 0.802 5.329 4.527 -0.000 0.000 0.346 46 F C -0.234 175.505 175.800 -0.102 0.000 1.120 46 F CA -0.600 57.327 58.000 -0.122 0.000 1.033 46 F CB 1.549 40.469 39.000 -0.134 0.000 1.126 46 F HN 0.200 nan 8.300 nan 0.000 0.462 47 L N 2.294 123.505 121.223 -0.020 0.000 2.388 47 L HA 0.996 5.336 4.340 -0.001 0.000 0.264 47 L C 0.079 176.876 176.870 -0.123 0.000 0.998 47 L CA -0.406 54.389 54.840 -0.075 0.000 0.817 47 L CB 2.141 44.120 42.059 -0.134 0.000 1.338 47 L HN 0.750 nan 8.230 nan 0.000 0.414 48 G N -0.596 108.104 108.800 -0.166 0.000 2.489 48 G HA2 0.331 4.290 3.960 -0.001 0.000 0.305 48 G HA3 0.331 4.290 3.960 -0.001 0.000 0.305 48 G C -1.107 173.613 174.900 -0.300 0.000 1.311 48 G CA -0.353 44.599 45.100 -0.247 0.000 0.813 48 G HN 0.272 nan 8.290 nan 0.000 0.480 49 Y N 0.222 120.540 120.300 0.030 0.000 2.482 49 Y HA 0.472 5.022 4.550 -0.001 0.000 0.270 49 Y C 1.579 177.491 175.900 0.020 0.000 1.152 49 Y CA 0.392 58.506 58.100 0.023 0.000 1.292 49 Y CB 0.915 39.388 38.460 0.021 0.000 1.070 49 Y HN 0.798 nan 8.280 nan 0.000 0.528 50 G N -0.849 108.026 108.800 0.126 0.000 2.645 50 G HA2 0.446 4.405 3.960 -0.001 0.000 0.292 50 G HA3 0.446 4.405 3.960 -0.001 0.000 0.292 50 G C -3.090 171.838 174.900 0.046 0.000 1.415 50 G CA -1.481 43.666 45.100 0.079 0.000 0.785 50 G HN -0.360 nan 8.290 nan 0.000 0.483 51 P HA 0.217 nan 4.420 nan 0.000 0.272 51 P C 0.328 177.635 177.300 0.011 0.000 1.230 51 P CA -0.020 63.088 63.100 0.013 0.000 0.788 51 P CB 1.540 33.243 31.700 0.005 0.000 0.949 52 E N 0.267 120.462 120.200 -0.008 0.000 2.209 52 E HA -0.184 4.166 4.350 -0.001 0.000 0.196 52 E C 1.651 178.246 176.600 -0.009 0.000 0.993 52 E CA 1.483 57.877 56.400 -0.010 0.000 0.819 52 E CB -0.519 29.142 29.700 -0.066 0.000 0.745 52 E HN 0.369 nan 8.360 nan 0.000 0.477 53 M N -0.309 119.282 119.600 -0.015 0.000 2.279 53 M HA -0.103 4.377 4.480 -0.001 0.000 0.264 53 M C 1.819 178.119 176.300 0.000 0.000 1.062 53 M CA 1.274 56.567 55.300 -0.012 0.000 1.099 53 M CB 0.198 32.790 32.600 -0.014 0.000 1.394 53 M HN 0.023 nan 8.290 nan 0.000 0.426 54 S N -3.232 112.475 115.700 0.011 0.000 2.847 54 S HA 0.413 4.883 4.470 -0.001 0.000 0.254 54 S C 0.320 174.938 174.600 0.030 0.000 1.039 54 S CA -0.624 57.587 58.200 0.018 0.000 1.113 54 S CB 0.313 63.524 63.200 0.018 0.000 1.092 54 S HN 0.135 nan 8.310 nan 0.000 0.620 55 S N 0.947 116.670 115.700 0.037 0.000 2.588 55 S HA 0.645 5.115 4.470 -0.001 0.000 0.275 55 S C -0.919 173.717 174.600 0.060 0.000 1.130 55 S CA -0.684 57.550 58.200 0.057 0.000 0.855 55 S CB 1.770 65.016 63.200 0.077 0.000 1.116 55 S HN 0.238 nan 8.310 nan 0.000 0.472 56 T N 2.093 116.690 114.554 0.072 0.000 2.767 56 T HA 0.616 4.965 4.350 -0.001 0.000 0.288 56 T C 0.262 175.020 174.700 0.097 0.000 0.963 56 T CA -0.492 61.656 62.100 0.080 0.000 1.019 56 T CB 0.722 69.630 68.868 0.066 0.000 0.923 56 T HN 0.616 nan 8.240 nan 0.000 0.468 57 V N 1.808 121.795 119.914 0.122 0.000 3.182 57 V HA 0.876 4.996 4.120 -0.001 0.000 0.311 57 V C -1.047 175.087 176.094 0.066 0.000 1.221 57 V CA -1.277 61.075 62.300 0.086 0.000 1.060 57 V CB 1.694 33.575 31.823 0.097 0.000 1.164 57 V HN 0.621 nan 8.190 nan 0.000 0.466 58 L N 1.216 122.410 121.223 -0.048 0.000 2.322 58 L HA 0.657 4.996 4.340 -0.001 0.000 0.281 58 L C -0.313 176.387 176.870 -0.283 0.000 1.014 58 L CA -0.106 54.632 54.840 -0.170 0.000 0.815 58 L CB 1.356 43.224 42.059 -0.318 0.000 1.247 58 L HN 1.006 nan 8.230 nan 0.000 0.421 59 E N 5.229 125.196 120.200 -0.389 0.000 2.145 59 E HA 0.444 4.794 4.350 -0.001 0.000 0.270 59 E C -1.599 174.700 176.600 -0.502 0.000 0.906 59 E CA -0.620 55.354 56.400 -0.710 0.000 0.761 59 E CB 1.023 30.187 29.700 -0.893 0.000 1.116 59 E HN 0.683 nan 8.360 nan 0.000 0.408 60 L N 3.490 124.444 121.223 -0.448 0.000 2.295 60 L HA 0.431 4.771 4.340 -0.001 0.000 0.285 60 L C -0.123 176.642 176.870 -0.176 0.000 1.035 60 L CA -0.679 54.005 54.840 -0.260 0.000 0.806 60 L CB 1.820 43.789 42.059 -0.149 0.000 1.214 60 L HN 0.492 nan 8.230 nan 0.000 0.426 61 T N 1.576 116.069 114.554 -0.102 0.000 2.792 61 T HA 0.334 4.684 4.350 -0.001 0.000 0.280 61 T C -1.077 173.706 174.700 0.139 0.000 0.990 61 T CA -0.336 61.768 62.100 0.006 0.000 0.960 61 T CB 0.889 69.714 68.868 -0.072 0.000 0.939 61 T HN 0.294 nan 8.240 nan 0.000 0.439 62 Y N 4.003 124.386 120.300 0.137 0.000 2.331 62 Y HA 0.463 5.013 4.550 -0.001 0.000 0.338 62 Y C -0.410 175.667 175.900 0.295 0.000 0.992 62 Y CA -1.312 56.915 58.100 0.212 0.000 1.121 62 Y CB 0.811 39.389 38.460 0.196 0.000 1.184 62 Y HN 0.470 nan 8.280 nan 0.000 0.469 63 N N 6.378 124.824 118.700 -0.423 0.000 2.425 63 N HA 0.151 4.890 4.740 -0.001 0.000 0.268 63 N C -1.147 173.984 175.510 -0.631 0.000 0.991 63 N CA -0.346 52.506 53.050 -0.330 0.000 0.931 63 N CB 0.897 39.339 38.487 -0.074 0.000 1.130 63 N HN 0.732 nan 8.380 nan 0.000 0.493 64 Y N 0.352 120.319 120.300 -0.555 0.000 2.717 64 Y HA -0.013 4.537 4.550 -0.001 0.000 0.330 64 Y C 1.813 177.606 175.900 -0.178 0.000 1.217 64 Y CA -0.022 57.869 58.100 -0.348 0.000 1.506 64 Y CB 0.483 38.906 38.460 -0.062 0.000 1.268 64 Y HN 0.826 nan 8.280 nan 0.000 0.561 65 G N 2.055 110.915 108.800 0.099 0.000 2.184 65 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.264 65 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.264 65 G C -0.294 174.615 174.900 0.016 0.000 0.975 65 G CA 0.078 45.223 45.100 0.075 0.000 0.642 65 G HN 0.497 nan 8.290 nan 0.000 0.536 66 V N 2.148 122.039 119.914 -0.039 0.000 2.368 66 V HA 0.498 4.617 4.120 -0.001 0.000 0.266 66 V C 1.536 177.608 176.094 -0.037 0.000 1.045 66 V CA 0.684 62.922 62.300 -0.104 0.000 0.899 66 V CB 1.060 32.788 31.823 -0.159 0.000 1.006 66 V HN 0.622 nan 8.190 nan 0.000 0.470 67 T N 0.108 114.617 114.554 -0.075 0.000 3.044 67 T HA 0.220 4.570 4.350 -0.001 0.000 0.250 67 T C 0.629 175.309 174.700 -0.034 0.000 1.081 67 T CA 0.379 62.486 62.100 0.012 0.000 1.040 67 T CB 0.396 69.266 68.868 0.003 0.000 0.962 67 T HN 0.571 nan 8.240 nan 0.000 0.506 68 S N -0.766 114.796 115.700 -0.231 0.000 2.586 68 S HA 0.590 5.060 4.470 -0.001 0.000 0.277 68 S C -2.417 171.858 174.600 -0.542 0.000 1.131 68 S CA -0.901 57.178 58.200 -0.201 0.000 0.848 68 S CB 0.884 64.019 63.200 -0.109 0.000 1.091 68 S HN 0.320 nan 8.310 nan 0.000 0.453 69 Y N 2.002 122.236 120.300 -0.109 0.000 2.512 69 Y HA 0.546 5.096 4.550 0.000 0.000 0.348 69 Y C 0.101 175.777 175.900 -0.373 0.000 0.990 69 Y CA -0.900 57.071 58.100 -0.214 0.000 1.033 69 Y CB 1.718 40.038 38.460 -0.232 0.000 1.259 69 Y HN 0.727 nan 8.280 nan 0.000 0.461 70 K N 1.841 122.121 120.400 -0.200 0.000 2.098 70 K HA 0.513 4.833 4.320 -0.001 0.000 0.258 70 K C -1.159 175.209 176.600 -0.385 0.000 0.973 70 K CA -0.762 55.374 56.287 -0.253 0.000 0.898 70 K CB 1.134 33.577 32.500 -0.094 0.000 1.057 70 K HN 0.634 nan 8.250 nan 0.000 0.447 71 H N 1.584 120.640 119.070 -0.023 0.000 2.458 71 H HA 0.110 4.666 4.556 -0.000 0.000 0.330 71 H C -0.665 174.689 175.328 0.044 0.000 1.111 71 H CA -0.674 55.373 56.048 -0.002 0.000 1.245 71 H CB 1.587 31.325 29.762 -0.041 0.000 1.456 71 H HN 0.844 nan 8.280 nan 0.000 0.488 72 D N 0.531 121.036 120.400 0.176 0.000 2.411 72 D HA 0.010 4.650 4.640 -0.001 0.000 0.251 72 D C 0.286 176.675 176.300 0.149 0.000 1.201 72 D CA -0.525 53.556 54.000 0.136 0.000 0.996 72 D CB 0.844 41.716 40.800 0.120 0.000 1.101 72 D HN 0.509 nan 8.370 nan 0.000 0.504 73 E N -0.960 119.301 120.200 0.102 0.000 2.368 73 E HA 0.279 4.629 4.350 -0.001 0.000 0.188 73 E C 0.512 177.154 176.600 0.070 0.000 1.061 73 E CA -0.188 56.259 56.400 0.078 0.000 0.933 73 E CB 0.402 30.128 29.700 0.044 0.000 1.091 73 E HN 0.493 nan 8.360 nan 0.000 0.458 74 A N 0.642 123.526 122.820 0.108 0.000 1.997 74 A HA 0.034 4.353 4.320 -0.001 0.000 0.214 74 A C 0.500 178.157 177.584 0.122 0.000 1.458 74 A CA -0.095 52.001 52.037 0.099 0.000 0.692 74 A CB -0.350 18.713 19.000 0.105 0.000 1.145 74 A HN 0.345 nan 8.150 nan 0.000 0.515 75 Y N 1.472 121.821 120.300 0.082 0.000 2.712 75 Y HA 0.348 4.897 4.550 -0.001 0.000 0.333 75 Y C 1.223 177.189 175.900 0.109 0.000 1.225 75 Y CA 0.037 58.193 58.100 0.094 0.000 1.499 75 Y CB 0.572 39.122 38.460 0.150 0.000 1.288 75 Y HN 0.195 nan 8.280 nan 0.000 0.575 76 G N 4.161 112.453 108.800 -0.848 0.000 2.680 76 G HA2 0.182 4.141 3.960 -0.001 0.000 0.224 76 G HA3 0.182 4.141 3.960 -0.001 0.000 0.224 76 G C -0.305 174.200 174.900 -0.659 0.000 1.454 76 G CA 0.695 45.434 45.100 -0.601 0.000 0.900 76 G HN 0.905 nan 8.290 nan 0.000 0.570 77 H N -1.281 117.401 119.070 -0.647 0.000 2.904 77 H HA 0.355 4.910 4.556 -0.001 0.000 0.290 77 H C -1.298 174.073 175.328 0.072 0.000 1.437 77 H CA -0.861 55.108 56.048 -0.133 0.000 1.147 77 H CB 0.617 30.488 29.762 0.180 0.000 1.824 77 H HN 0.493 nan 8.280 nan 0.000 0.505 78 I N -0.069 120.740 120.570 0.398 0.000 2.498 78 I HA 0.830 4.999 4.170 -0.001 0.000 0.301 78 I C -0.316 176.012 176.117 0.352 0.000 0.984 78 I CA -0.948 60.544 61.300 0.321 0.000 1.204 78 I CB 1.783 39.937 38.000 0.256 0.000 1.362 78 I HN 0.696 nan 8.210 nan 0.000 0.471 79 A N 7.058 130.039 122.820 0.268 0.000 2.304 79 A HA 0.817 5.137 4.320 -0.001 0.000 0.323 79 A C -0.642 177.003 177.584 0.102 0.000 1.195 79 A CA -0.635 51.486 52.037 0.141 0.000 0.826 79 A CB 0.785 19.854 19.000 0.115 0.000 1.184 79 A HN 0.755 nan 8.150 nan 0.000 0.496 80 I N 2.062 122.664 120.570 0.054 0.000 2.406 80 I HA 0.438 4.608 4.170 -0.001 0.000 0.290 80 I C 0.807 176.900 176.117 -0.040 0.000 0.999 80 I CA -0.537 60.795 61.300 0.054 0.000 1.124 80 I CB 2.198 40.275 38.000 0.128 0.000 1.289 80 I HN 0.734 nan 8.210 nan 0.000 0.441 81 G N 5.830 114.596 108.800 -0.058 0.000 2.339 81 G HA2 0.544 4.503 3.960 -0.001 0.000 0.287 81 G HA3 0.544 4.503 3.960 -0.001 0.000 0.287 81 G C -0.380 174.447 174.900 -0.122 0.000 1.163 81 G CA -0.253 44.797 45.100 -0.083 0.000 0.872 81 G HN 0.523 nan 8.290 nan 0.000 0.464 82 V N -0.131 119.720 119.914 -0.105 0.000 3.158 82 V HA 0.598 4.718 4.120 -0.001 0.000 0.311 82 V C 0.603 176.655 176.094 -0.070 0.000 1.181 82 V CA -0.845 61.392 62.300 -0.105 0.000 1.054 82 V CB 1.997 33.762 31.823 -0.096 0.000 1.085 82 V HN 0.686 nan 8.190 nan 0.000 0.446 83 E N 0.134 120.297 120.200 -0.062 0.000 2.170 83 E HA 0.075 4.424 4.350 -0.001 0.000 0.191 83 E C -0.300 176.285 176.600 -0.026 0.000 0.981 83 E CA 1.153 57.530 56.400 -0.038 0.000 0.830 83 E CB 0.338 30.016 29.700 -0.037 0.000 0.775 83 E HN 0.793 nan 8.360 nan 0.000 0.470 84 D N -0.111 120.269 120.400 -0.032 0.000 2.323 84 D HA 0.077 4.716 4.640 -0.001 0.000 0.242 84 D C 0.569 176.850 176.300 -0.032 0.000 1.347 84 D CA -0.177 53.810 54.000 -0.023 0.000 0.988 84 D CB 1.544 42.333 40.800 -0.017 0.000 1.314 84 D HN -0.228 nan 8.370 nan 0.000 0.564 85 V N 4.108 123.999 119.914 -0.037 0.000 2.343 85 V HA -0.207 3.913 4.120 -0.001 0.000 0.247 85 V C 2.425 178.496 176.094 -0.038 0.000 1.051 85 V CA 1.513 63.781 62.300 -0.053 0.000 1.036 85 V CB -0.239 31.538 31.823 -0.076 0.000 0.654 85 V HN 0.466 nan 8.190 nan 0.000 0.451 86 K N -0.078 120.306 120.400 -0.027 0.000 2.063 86 K HA -0.258 4.062 4.320 -0.001 0.000 0.208 86 K C 2.251 178.842 176.600 -0.016 0.000 1.048 86 K CA 1.861 58.135 56.287 -0.022 0.000 0.928 86 K CB -0.194 32.297 32.500 -0.016 0.000 0.713 86 K HN 0.381 nan 8.250 nan 0.000 0.442 87 E N 1.198 121.390 120.200 -0.014 0.000 2.072 87 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 87 E C 1.780 178.376 176.600 -0.006 0.000 0.985 87 E CA 0.816 57.211 56.400 -0.008 0.000 0.801 87 E CB -0.212 29.483 29.700 -0.009 0.000 0.750 87 E HN 0.112 nan 8.360 nan 0.000 0.452 88 L N -0.171 121.043 121.223 -0.015 0.000 2.046 88 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 88 L C 2.265 179.135 176.870 -0.001 0.000 1.077 88 L CA 1.463 56.294 54.840 -0.015 0.000 0.747 88 L CB -0.721 41.320 42.059 -0.030 0.000 0.896 88 L HN 0.106 nan 8.230 nan 0.000 0.432 89 V N 0.083 119.995 119.914 -0.004 0.000 2.407 89 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 89 V C 2.803 178.908 176.094 0.018 0.000 1.055 89 V CA 1.518 63.824 62.300 0.009 0.000 1.049 89 V CB -1.360 30.459 31.823 -0.007 0.000 0.662 89 V HN 0.610 nan 8.190 nan 0.000 0.455 90 A N 0.136 122.962 122.820 0.010 0.000 1.877 90 A HA -0.319 4.001 4.320 -0.001 0.000 0.216 90 A C 2.062 179.663 177.584 0.028 0.000 1.186 90 A CA 2.312 54.356 52.037 0.012 0.000 0.620 90 A CB -0.736 18.266 19.000 0.004 0.000 0.822 90 A HN 0.595 nan 8.150 nan 0.000 0.443 91 D N -0.943 119.481 120.400 0.041 0.000 2.117 91 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 91 D C 2.023 178.413 176.300 0.149 0.000 0.987 91 D CA 1.620 55.673 54.000 0.088 0.000 0.829 91 D CB -0.187 40.654 40.800 0.069 0.000 0.961 91 D HN 0.457 nan 8.370 nan 0.000 0.460 92 M N -0.464 119.194 119.600 0.096 0.000 2.080 92 M HA -0.149 4.331 4.480 -0.001 0.000 0.260 92 M C 2.466 178.840 176.300 0.123 0.000 1.068 92 M CA 1.346 56.717 55.300 0.117 0.000 1.109 92 M CB -0.168 32.486 32.600 0.090 0.000 1.342 92 M HN -0.032 nan 8.290 nan 0.000 0.405 93 R N 0.238 120.783 120.500 0.075 0.000 2.081 93 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 93 R C 2.198 178.509 176.300 0.019 0.000 1.131 93 R CA 1.564 57.692 56.100 0.047 0.000 0.960 93 R CB -0.204 30.111 30.300 0.025 0.000 0.856 93 R HN 0.245 nan 8.270 nan 0.000 0.436 94 K N -0.468 119.928 120.400 -0.006 0.000 2.127 94 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 94 K C 0.718 177.168 176.600 -0.251 0.000 1.047 94 K CA 1.892 58.104 56.287 -0.125 0.000 0.927 94 K CB -0.053 32.363 32.500 -0.140 0.000 0.716 94 K HN 0.371 nan 8.250 nan 0.000 0.450 95 H N -0.049 119.034 119.070 0.021 0.000 2.507 95 H HA 0.119 4.675 4.556 -0.001 0.000 0.294 95 H C -0.692 174.660 175.328 0.040 0.000 1.064 95 H CA 0.269 56.334 56.048 0.028 0.000 1.138 95 H CB 0.568 30.347 29.762 0.028 0.000 1.515 95 H HN 0.256 nan 8.280 nan 0.000 0.547 96 D N -0.602 119.851 120.400 0.089 0.000 3.041 96 D HA -0.157 4.483 4.640 -0.001 0.000 0.220 96 D C -0.389 175.963 176.300 0.087 0.000 1.157 96 D CA 0.386 54.427 54.000 0.069 0.000 0.876 96 D CB -1.644 39.187 40.800 0.052 0.000 1.107 96 D HN 0.179 nan 8.370 nan 0.000 0.422 97 V N 1.144 121.131 119.914 0.123 0.000 2.572 97 V HA 0.183 4.302 4.120 -0.001 0.000 0.291 97 V C -1.635 174.514 176.094 0.093 0.000 1.039 97 V CA -0.835 61.544 62.300 0.133 0.000 1.055 97 V CB 0.796 32.755 31.823 0.227 0.000 0.969 97 V HN -0.078 nan 8.190 nan 0.000 0.482 98 P HA 0.217 nan 4.420 nan 0.000 0.271 98 P C -0.769 176.590 177.300 0.098 0.000 1.220 98 P CA -0.106 63.030 63.100 0.061 0.000 0.768 98 P CB 0.286 32.004 31.700 0.028 0.000 0.848 99 I N 3.224 123.854 120.570 0.100 0.000 2.328 99 I HA 0.134 4.303 4.170 -0.001 0.000 0.287 99 I C 1.166 177.371 176.117 0.148 0.000 1.012 99 I CA -0.042 61.332 61.300 0.123 0.000 1.195 99 I CB 0.938 38.986 38.000 0.081 0.000 1.350 99 I HN 0.361 nan 8.210 nan 0.000 0.464 100 D N 5.077 125.612 120.400 0.226 0.000 2.183 100 D HA -0.085 4.555 4.640 -0.001 0.000 0.205 100 D C -0.357 176.101 176.300 0.263 0.000 0.962 100 D CA 1.270 55.414 54.000 0.239 0.000 0.849 100 D CB 0.494 41.484 40.800 0.318 0.000 0.978 100 D HN 0.466 nan 8.370 nan 0.000 0.488 101 Y N -0.223 120.166 120.300 0.147 0.000 2.519 101 Y HA 0.413 4.963 4.550 -0.001 0.000 0.336 101 Y C -1.933 174.035 175.900 0.113 0.000 1.089 101 Y CA -1.002 57.173 58.100 0.126 0.000 1.025 101 Y CB 1.451 40.010 38.460 0.164 0.000 1.318 101 Y HN -0.198 nan 8.280 nan 0.000 0.452 102 E N 4.460 124.235 120.200 -0.709 0.000 2.311 102 E HA 0.233 4.583 4.350 -0.001 0.000 0.281 102 E C -1.761 174.408 176.600 -0.719 0.000 0.905 102 E CA -0.807 55.279 56.400 -0.523 0.000 0.778 102 E CB 1.268 30.837 29.700 -0.218 0.000 1.240 102 E HN 0.753 nan 8.360 nan 0.000 0.410 103 D N 2.343 122.444 120.400 -0.499 0.000 2.423 103 D HA 0.070 4.710 4.640 -0.001 0.000 0.255 103 D C 0.660 176.896 176.300 -0.107 0.000 1.174 103 D CA -0.095 53.759 54.000 -0.244 0.000 1.008 103 D CB 0.825 41.644 40.800 0.031 0.000 1.101 103 D HN 0.456 nan 8.370 nan 0.000 0.516 104 E N -0.771 119.407 120.200 -0.036 0.000 2.158 104 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 104 E C 1.846 178.451 176.600 0.008 0.000 0.982 104 E CA 1.043 57.434 56.400 -0.016 0.000 0.823 104 E CB -0.003 29.696 29.700 -0.002 0.000 0.766 104 E HN 0.591 nan 8.360 nan 0.000 0.468 105 S N -0.407 115.317 115.700 0.039 0.000 2.453 105 S HA 0.013 4.483 4.470 -0.001 0.000 0.231 105 S C 1.736 176.374 174.600 0.064 0.000 1.005 105 S CA 0.739 58.972 58.200 0.055 0.000 0.949 105 S CB 0.089 63.337 63.200 0.080 0.000 0.774 105 S HN 0.360 nan 8.310 nan 0.000 0.510 106 G N 0.473 109.307 108.800 0.057 0.000 2.143 106 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.249 106 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.249 106 G C 0.233 175.187 174.900 0.090 0.000 0.981 106 G CA 0.319 45.444 45.100 0.042 0.000 0.665 106 G HN 0.600 nan 8.290 nan 0.000 0.528 107 F N 0.423 120.366 119.950 -0.011 0.000 2.163 107 F HA 0.548 5.075 4.527 -0.001 0.000 0.297 107 F C 1.186 176.977 175.800 -0.015 0.000 1.094 107 F CA 1.678 59.675 58.000 -0.006 0.000 1.290 107 F CB 0.139 39.146 39.000 0.012 0.000 1.017 107 F HN 0.306 nan 8.300 nan 0.000 0.483 108 M N 0.203 119.671 119.600 -0.220 0.000 2.484 108 M HA 0.602 5.082 4.480 -0.001 0.000 0.289 108 M C -2.013 174.207 176.300 -0.133 0.000 1.206 108 M CA -0.523 54.569 55.300 -0.347 0.000 0.892 108 M CB 2.155 34.585 32.600 -0.283 0.000 1.712 108 M HN 0.008 nan 8.290 nan 0.000 0.462 109 A N 2.816 125.510 122.820 -0.210 0.000 2.606 109 A HA 0.850 5.170 4.320 -0.001 0.000 0.293 109 A C -2.275 175.173 177.584 -0.227 0.000 1.082 109 A CA -0.514 51.475 52.037 -0.079 0.000 0.685 109 A CB 1.439 20.395 19.000 -0.073 0.000 1.284 109 A HN 0.774 nan 8.150 nan 0.000 0.408 110 F N 0.705 120.727 119.950 0.120 0.000 2.493 110 F HA 0.580 5.107 4.527 -0.000 0.000 0.329 110 F C 0.405 176.300 175.800 0.160 0.000 1.126 110 F CA -0.388 57.676 58.000 0.108 0.000 0.937 110 F CB 2.438 41.476 39.000 0.063 0.000 1.146 110 F HN 0.614 nan 8.300 nan 0.000 0.442 111 V N 1.131 121.251 119.914 0.344 0.000 3.046 111 V HA 0.849 4.968 4.120 -0.001 0.000 0.316 111 V C -1.193 175.059 176.094 0.264 0.000 1.104 111 V CA -0.970 61.497 62.300 0.278 0.000 1.006 111 V CB 1.848 33.807 31.823 0.225 0.000 1.058 111 V HN 0.396 nan 8.190 nan 0.000 0.440 112 V N 3.229 123.208 119.914 0.109 0.000 2.417 112 V HA 0.432 4.552 4.120 -0.001 0.000 0.291 112 V C -0.231 175.704 176.094 -0.264 0.000 1.024 112 V CA -0.331 61.911 62.300 -0.097 0.000 0.861 112 V CB 1.175 32.897 31.823 -0.167 0.000 0.985 112 V HN 1.192 nan 8.190 nan 0.000 0.436 113 D N 6.089 126.255 120.400 -0.390 0.000 2.398 113 D HA 0.221 4.860 4.640 -0.001 0.000 0.247 113 D C -1.933 174.036 176.300 -0.551 0.000 1.227 113 D CA -1.988 51.467 54.000 -0.909 0.000 0.980 113 D CB 0.940 41.346 40.800 -0.657 0.000 1.106 113 D HN 0.209 nan 8.370 nan 0.000 0.493 114 P HA -0.056 nan 4.420 nan 0.000 0.221 114 P C 0.328 177.589 177.300 -0.066 0.000 1.145 114 P CA 1.061 64.026 63.100 -0.224 0.000 0.795 114 P CB 0.175 31.789 31.700 -0.144 0.000 0.775 115 D N -2.088 118.326 120.400 0.022 0.000 2.349 115 D HA 0.125 4.765 4.640 -0.001 0.000 0.214 115 D C 1.337 177.669 176.300 0.053 0.000 1.063 115 D CA 0.689 54.760 54.000 0.119 0.000 0.847 115 D CB 0.220 41.208 40.800 0.314 0.000 0.933 115 D HN 0.140 nan 8.370 nan 0.000 0.513 116 G N 0.906 109.637 108.800 -0.113 0.000 2.157 116 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.239 116 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.239 116 G C -0.018 174.394 174.900 -0.813 0.000 0.982 116 G CA -0.325 44.573 45.100 -0.337 0.000 0.650 116 G HN 0.261 nan 8.290 nan 0.000 0.527 117 Y N -0.277 119.772 120.300 -0.418 0.000 2.301 117 Y HA 0.581 5.131 4.550 -0.000 0.000 0.328 117 Y C 0.940 176.681 175.900 -0.263 0.000 1.242 117 Y CA -0.431 57.485 58.100 -0.307 0.000 1.323 117 Y CB 0.490 39.002 38.460 0.086 0.000 1.266 117 Y HN 0.189 nan 8.280 nan 0.000 0.527 118 Y N 2.097 122.536 120.300 0.233 0.000 2.310 118 Y HA 0.484 5.033 4.550 -0.001 0.000 0.326 118 Y C -0.275 175.830 175.900 0.343 0.000 1.151 118 Y CA -0.476 57.770 58.100 0.244 0.000 1.195 118 Y CB 0.797 39.371 38.460 0.190 0.000 1.210 118 Y HN 0.297 nan 8.280 nan 0.000 0.483 119 I N 2.457 123.316 120.570 0.482 0.000 2.436 119 I HA 0.211 4.380 4.170 -0.001 0.000 0.289 119 I C -0.529 175.667 176.117 0.131 0.000 1.010 119 I CA -0.684 60.824 61.300 0.347 0.000 1.098 119 I CB 1.817 40.023 38.000 0.345 0.000 1.266 119 I HN 0.569 nan 8.210 nan 0.000 0.434 120 E N 6.920 127.041 120.200 -0.131 0.000 2.167 120 E HA 0.439 4.788 4.350 -0.001 0.000 0.284 120 E C -1.297 175.092 176.600 -0.351 0.000 1.016 120 E CA -0.548 55.444 56.400 -0.681 0.000 0.817 120 E CB 0.921 30.054 29.700 -0.944 0.000 1.080 120 E HN 0.497 nan 8.360 nan 0.000 0.397 121 L N 6.097 127.098 121.223 -0.370 0.000 2.282 121 L HA 0.456 4.795 4.340 -0.001 0.000 0.288 121 L C -0.485 176.189 176.870 -0.328 0.000 1.033 121 L CA -0.620 54.076 54.840 -0.239 0.000 0.807 121 L CB 0.752 42.718 42.059 -0.154 0.000 1.209 121 L HN 0.458 nan 8.230 nan 0.000 0.423 122 L N 3.333 124.388 121.223 -0.280 0.000 2.408 122 L HA 0.383 4.722 4.340 -0.001 0.000 0.268 122 L C -0.022 176.720 176.870 -0.213 0.000 0.986 122 L CA -0.629 53.984 54.840 -0.378 0.000 0.820 122 L CB 2.193 44.030 42.059 -0.369 0.000 1.303 122 L HN 0.574 nan 8.230 nan 0.000 0.411 123 N N 2.633 121.230 118.700 -0.171 0.000 2.429 123 N HA -0.077 4.663 4.740 -0.001 0.000 0.271 123 N C 0.733 176.269 175.510 0.042 0.000 1.272 123 N CA 0.434 53.479 53.050 -0.008 0.000 0.921 123 N CB 1.093 39.643 38.487 0.106 0.000 1.128 123 N HN 0.791 nan 8.380 nan 0.000 0.481 124 E N 3.968 124.172 120.200 0.006 0.000 2.072 124 E HA -0.209 4.141 4.350 -0.001 0.000 0.191 124 E C 1.544 178.174 176.600 0.049 0.000 0.985 124 E CA 1.002 57.412 56.400 0.017 0.000 0.801 124 E CB 0.156 29.845 29.700 -0.017 0.000 0.750 124 E HN 0.631 nan 8.360 nan 0.000 0.452 125 K N -0.273 120.153 120.400 0.042 0.000 2.032 125 K HA -0.140 4.180 4.320 -0.001 0.000 0.209 125 K C 2.036 178.674 176.600 0.062 0.000 1.048 125 K CA 1.943 58.255 56.287 0.041 0.000 0.927 125 K CB -0.106 32.410 32.500 0.027 0.000 0.712 125 K HN 0.078 nan 8.250 nan 0.000 0.441 126 T N 1.060 115.677 114.554 0.104 0.000 2.746 126 T HA -0.166 4.184 4.350 -0.001 0.000 0.267 126 T C 1.642 176.423 174.700 0.135 0.000 1.039 126 T CA 1.543 63.705 62.100 0.103 0.000 1.142 126 T CB -0.168 68.800 68.868 0.166 0.000 0.866 126 T HN 0.233 nan 8.240 nan 0.000 0.444 127 M N 0.874 120.634 119.600 0.267 0.000 2.132 127 M HA 0.046 4.526 4.480 -0.001 0.000 0.263 127 M C 1.869 178.243 176.300 0.122 0.000 1.065 127 M CA 1.563 57.024 55.300 0.269 0.000 1.122 127 M CB -0.430 32.310 32.600 0.234 0.000 1.365 127 M HN 0.046 nan 8.290 nan 0.000 0.411 128 M N -0.445 119.204 119.600 0.082 0.000 2.254 128 M HA -0.087 4.393 4.480 -0.001 0.000 0.265 128 M C 1.942 178.261 176.300 0.033 0.000 1.066 128 M CA 1.444 56.774 55.300 0.049 0.000 1.123 128 M CB -1.414 31.207 32.600 0.035 0.000 1.388 128 M HN 0.371 nan 8.290 nan 0.000 0.425 129 E N 0.333 120.550 120.200 0.027 0.000 2.038 129 E HA -0.246 4.104 4.350 -0.001 0.000 0.195 129 E C 2.040 178.640 176.600 -0.000 0.000 1.000 129 E CA 1.425 57.830 56.400 0.008 0.000 0.803 129 E CB -0.101 29.598 29.700 -0.002 0.000 0.750 129 E HN 0.227 nan 8.360 nan 0.000 0.448 130 K N 1.212 121.609 120.400 -0.005 0.000 2.057 130 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 130 K C 1.854 178.459 176.600 0.008 0.000 1.049 130 K CA 1.562 57.839 56.287 -0.017 0.000 0.931 130 K CB -0.479 31.994 32.500 -0.045 0.000 0.714 130 K HN 0.103 nan 8.250 nan 0.000 0.440 131 A N 0.726 123.563 122.820 0.029 0.000 1.908 131 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 131 A C 2.208 179.803 177.584 0.019 0.000 1.181 131 A CA 2.024 54.080 52.037 0.031 0.000 0.627 131 A CB -0.694 18.331 19.000 0.042 0.000 0.818 131 A HN 0.625 nan 8.150 nan 0.000 0.445 132 E N -0.380 119.830 120.200 0.015 0.000 2.107 132 E HA -0.047 4.303 4.350 -0.001 0.000 0.191 132 E C 2.103 178.707 176.600 0.005 0.000 0.982 132 E CA 0.860 57.266 56.400 0.010 0.000 0.809 132 E CB -0.228 29.477 29.700 0.009 0.000 0.756 132 E HN 0.538 nan 8.360 nan 0.000 0.459 133 A N 1.217 124.038 122.820 0.001 0.000 1.898 133 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 133 A C 1.774 179.357 177.584 -0.001 0.000 1.181 133 A CA 1.728 53.763 52.037 -0.003 0.000 0.620 133 A CB -0.444 18.550 19.000 -0.010 0.000 0.819 133 A HN 0.246 nan 8.150 nan 0.000 0.442 134 D N -0.248 120.153 120.400 0.001 0.000 2.117 134 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 134 D C 2.030 178.334 176.300 0.006 0.000 0.987 134 D CA 1.380 55.382 54.000 0.004 0.000 0.829 134 D CB -0.378 40.428 40.800 0.009 0.000 0.961 134 D HN 0.477 nan 8.370 nan 0.000 0.460 135 M N 0.259 119.863 119.600 0.008 0.000 2.117 135 M HA -0.156 4.324 4.480 -0.001 0.000 0.262 135 M C 2.070 178.373 176.300 0.005 0.000 1.065 135 M CA 1.363 56.668 55.300 0.008 0.000 1.114 135 M CB -0.140 32.465 32.600 0.009 0.000 1.361 135 M HN -0.074 nan 8.290 nan 0.000 0.408 136 K N 0.023 120.425 120.400 0.004 0.000 2.026 136 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 136 K C 1.955 178.555 176.600 0.001 0.000 1.048 136 K CA 1.369 57.657 56.287 0.002 0.000 0.929 136 K CB -0.224 32.277 32.500 0.001 0.000 0.713 136 K HN 0.348 nan 8.250 nan 0.000 0.439 137 E N 1.136 121.337 120.200 0.000 0.000 2.058 137 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 137 E C 1.784 178.385 176.600 0.001 0.000 0.997 137 E CA 1.384 57.784 56.400 -0.000 0.000 0.801 137 E CB 0.162 29.861 29.700 -0.001 0.000 0.746 137 E HN 0.314 nan 8.360 nan 0.000 0.450 138 Q N -1.362 118.439 119.800 0.002 0.000 2.451 138 Q HA 0.069 4.408 4.340 -0.001 0.000 0.206 138 Q C 0.901 176.903 176.000 0.003 0.000 0.947 138 Q CA 0.470 56.275 55.803 0.003 0.000 0.937 138 Q CB 0.812 29.553 28.738 0.005 0.000 1.025 138 Q HN 0.480 nan 8.270 nan 0.000 0.511 139 G N 1.097 109.898 108.800 0.003 0.000 2.132 139 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.234 139 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.234 139 G C 0.728 175.630 174.900 0.003 0.000 0.989 139 G CA 0.665 45.767 45.100 0.003 0.000 0.676 139 G HN 0.444 nan 8.290 nan 0.000 0.522 140 T N -3.447 111.109 114.554 0.004 0.000 3.040 140 T HA 0.735 5.085 4.350 -0.001 0.000 0.250 140 T C 1.023 175.726 174.700 0.005 0.000 1.058 140 T CA 1.318 63.421 62.100 0.005 0.000 0.988 140 T CB 0.765 69.637 68.868 0.007 0.000 0.993 140 T HN 1.704 nan 8.240 nan 0.000 0.519 141 A N 0.000 122.823 122.820 0.005 0.000 2.254 141 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 141 A CA 0.000 52.040 52.037 0.004 0.000 0.836 141 A CB 0.000 19.003 19.000 0.005 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486