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 2xg0_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.290 176.300 -0.016 0.000 0.893 2 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 2 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 3 V N 1.706 121.612 119.914 -0.014 0.000 4.112 3 V HA -0.365 3.755 4.120 -0.000 0.000 0.233 3 V C 0.967 177.037 176.094 -0.040 0.000 0.458 3 V CA 2.386 64.673 62.300 -0.022 0.000 0.909 3 V CB -1.403 30.404 31.823 -0.026 0.000 0.963 3 V HN 0.750 nan 8.190 nan 0.000 1.260 4 K N -2.226 118.152 120.400 -0.036 0.000 2.529 4 K HA 0.442 4.762 4.320 -0.000 0.000 0.215 4 K C 0.253 176.803 176.600 -0.083 0.000 1.286 4 K CA 0.114 56.363 56.287 -0.064 0.000 0.997 4 K CB 0.358 32.823 32.500 -0.058 0.000 1.063 4 K HN 0.426 nan 8.250 nan 0.000 0.590 5 M N 2.456 122.043 119.600 -0.021 0.000 2.242 5 M HA 0.236 4.716 4.480 -0.000 0.000 0.344 5 M C -0.111 176.280 176.300 0.151 0.000 1.140 5 M CA -0.024 55.295 55.300 0.032 0.000 1.160 5 M CB 0.476 33.111 32.600 0.058 0.000 1.491 5 M HN 0.425 nan 8.290 nan 0.000 0.459 6 H N -1.887 117.229 119.070 0.077 0.000 3.008 6 H HA 0.353 4.909 4.556 -0.000 0.000 0.354 6 H C 0.414 175.743 175.328 0.002 0.000 1.252 6 H CA -1.447 54.644 56.048 0.072 0.000 1.117 6 H CB 0.700 30.518 29.762 0.093 0.000 1.857 6 H HN 0.369 nan 8.280 nan 0.000 0.547 7 V N -0.885 119.053 119.914 0.039 0.000 2.481 7 V HA -0.320 3.800 4.120 -0.000 0.000 0.263 7 V C 0.302 176.319 176.094 -0.128 0.000 1.108 7 V CA 2.004 64.268 62.300 -0.060 0.000 1.113 7 V CB -1.415 30.372 31.823 -0.060 0.000 0.684 7 V HN 0.566 nan 8.190 nan 0.000 0.467 8 K N -1.320 118.926 120.400 -0.258 0.000 2.349 8 K HA 0.751 5.071 4.320 -0.000 0.000 0.243 8 K C -0.137 176.375 176.600 -0.147 0.000 1.058 8 K CA -0.783 55.390 56.287 -0.191 0.000 0.871 8 K CB 1.852 34.222 32.500 -0.216 0.000 1.337 8 K HN 0.143 nan 8.250 nan 0.000 0.469 9 K N -1.079 119.262 120.400 -0.098 0.000 1.757 9 K HA 0.468 4.788 4.320 -0.000 0.000 0.294 9 K C -0.019 176.548 176.600 -0.056 0.000 0.907 9 K CA -0.826 55.425 56.287 -0.059 0.000 0.665 9 K CB 0.312 32.793 32.500 -0.032 0.000 3.156 9 K HN 0.575 nan 8.250 nan 0.000 1.117 10 G N 2.087 110.865 108.800 -0.037 0.000 4.198 10 G HA2 0.217 4.177 3.960 -0.000 0.000 0.282 10 G HA3 0.217 4.177 3.960 -0.000 0.000 0.282 10 G C -0.802 174.079 174.900 -0.030 0.000 1.262 10 G CA -0.092 44.988 45.100 -0.033 0.000 1.473 10 G HN 0.513 nan 8.290 nan 0.000 0.624 11 D N -0.842 119.537 120.400 -0.037 0.000 2.697 11 D HA 0.545 5.185 4.640 -0.000 0.000 0.214 11 D C -0.123 176.158 176.300 -0.032 0.000 1.252 11 D CA -0.423 53.559 54.000 -0.030 0.000 1.090 11 D CB 0.434 41.217 40.800 -0.028 0.000 1.203 11 D HN -0.119 nan 8.370 nan 0.000 0.626 12 T N -0.374 114.164 114.554 -0.028 0.000 2.823 12 T HA 0.631 4.981 4.350 -0.000 0.000 0.279 12 T C -1.071 173.612 174.700 -0.028 0.000 0.998 12 T CA -0.647 61.438 62.100 -0.025 0.000 0.994 12 T CB 1.511 70.369 68.868 -0.017 0.000 0.960 12 T HN 0.371 nan 8.240 nan 0.000 0.448 13 V N 3.517 123.413 119.914 -0.029 0.000 3.147 13 V HA 0.744 4.864 4.120 -0.000 0.000 0.306 13 V C -1.418 174.665 176.094 -0.018 0.000 1.209 13 V CA -0.981 61.302 62.300 -0.029 0.000 1.023 13 V CB 2.285 34.080 31.823 -0.048 0.000 1.059 13 V HN 0.783 nan 8.190 nan 0.000 0.435 14 L N 4.719 125.935 121.223 -0.011 0.000 2.439 14 L HA 0.731 5.071 4.340 -0.000 0.000 0.259 14 L C -0.573 176.300 176.870 0.005 0.000 1.129 14 L CA 0.228 55.069 54.840 0.001 0.000 0.803 14 L CB 1.823 43.885 42.059 0.005 0.000 1.161 14 L HN 0.470 nan 8.230 nan 0.000 0.462 15 V N 4.307 124.234 119.914 0.022 0.000 2.276 15 V HA 0.404 4.524 4.120 -0.000 0.000 0.268 15 V C 0.814 176.936 176.094 0.046 0.000 1.032 15 V CA 0.081 62.402 62.300 0.035 0.000 0.810 15 V CB 0.542 32.401 31.823 0.060 0.000 1.060 15 V HN 0.962 nan 8.190 nan 0.000 0.446 16 A N 2.967 125.809 122.820 0.035 0.000 2.276 16 A HA 0.154 4.474 4.320 -0.000 0.000 0.212 16 A C 1.887 179.498 177.584 0.044 0.000 1.230 16 A CA 0.737 52.795 52.037 0.036 0.000 0.844 16 A CB -0.231 18.785 19.000 0.027 0.000 0.860 16 A HN 0.880 nan 8.150 nan 0.000 0.486 17 S N -0.262 115.473 115.700 0.058 0.000 2.962 17 S HA 0.210 4.680 4.470 -0.000 0.000 0.273 17 S C 1.385 176.025 174.600 0.068 0.000 1.526 17 S CA 0.944 59.184 58.200 0.068 0.000 1.825 17 S CB -0.775 62.479 63.200 0.090 0.000 0.517 17 S HN 0.750 nan 8.310 nan 0.000 0.345 18 G N -0.077 108.779 108.800 0.094 0.000 2.474 18 G HA2 0.232 4.192 3.960 -0.000 0.000 0.205 18 G HA3 0.232 4.192 3.960 -0.000 0.000 0.205 18 G C 0.875 175.828 174.900 0.088 0.000 1.934 18 G CA 0.065 45.212 45.100 0.077 0.000 0.713 18 G HN 0.608 nan 8.290 nan 0.000 0.773 19 K N -0.358 120.124 120.400 0.137 0.000 2.519 19 K HA -0.020 4.300 4.320 -0.000 0.000 0.196 19 K C 0.104 176.608 176.600 -0.160 0.000 1.041 19 K CA 0.756 57.068 56.287 0.041 0.000 0.954 19 K CB -0.112 32.462 32.500 0.123 0.000 0.774 19 K HN 0.438 nan 8.250 nan 0.000 0.480 20 Y N 0.165 120.468 120.300 0.006 0.000 2.696 20 Y HA 0.215 4.765 4.550 -0.000 0.000 0.255 20 Y C -0.435 175.467 175.900 0.003 0.000 1.103 20 Y CA -1.164 56.938 58.100 0.004 0.000 1.126 20 Y CB 0.368 38.831 38.460 0.004 0.000 1.197 20 Y HN -0.224 nan 8.280 nan 0.000 0.574 21 K N 1.679 122.128 120.400 0.082 0.000 2.477 21 K HA 0.236 4.556 4.320 -0.000 0.000 0.275 21 K C 0.712 177.338 176.600 0.044 0.000 1.054 21 K CA 1.343 57.662 56.287 0.054 0.000 1.135 21 K CB -0.467 32.046 32.500 0.023 0.000 0.854 21 K HN 0.600 nan 8.250 nan 0.000 0.484 22 G N 4.315 113.143 108.800 0.047 0.000 2.920 22 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.210 22 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.210 22 G C 0.033 174.962 174.900 0.048 0.000 0.806 22 G CA -0.051 45.071 45.100 0.036 0.000 0.853 22 G HN 0.605 nan 8.290 nan 0.000 0.333 23 R N 0.737 121.269 120.500 0.055 0.000 2.471 23 R HA 0.156 4.496 4.340 -0.000 0.000 0.326 23 R C 0.989 177.316 176.300 0.045 0.000 0.875 23 R CA 0.340 56.480 56.100 0.067 0.000 1.102 23 R CB 0.119 30.499 30.300 0.134 0.000 1.749 23 R HN 1.230 nan 8.270 nan 0.000 0.487 24 V N 1.199 121.129 119.914 0.027 0.000 4.013 24 V HA -0.171 3.949 4.120 -0.000 0.000 0.497 24 V C 0.635 176.736 176.094 0.010 0.000 1.093 24 V CA 1.499 63.806 62.300 0.013 0.000 2.008 24 V CB -0.710 31.118 31.823 0.009 0.000 2.214 24 V HN 0.467 nan 8.190 nan 0.000 0.506 25 G N 3.726 112.525 108.800 -0.002 0.000 2.718 25 G HA2 0.573 4.533 3.960 -0.000 0.000 0.295 25 G HA3 0.573 4.533 3.960 -0.000 0.000 0.295 25 G C -0.719 174.171 174.900 -0.017 0.000 1.421 25 G CA -0.620 44.475 45.100 -0.007 0.000 0.902 25 G HN 0.770 nan 8.290 nan 0.000 0.501 26 K N -0.214 120.175 120.400 -0.017 0.000 2.916 26 K HA 0.402 4.722 4.320 -0.000 0.000 0.320 26 K C 0.996 177.578 176.600 -0.031 0.000 1.032 26 K CA -0.417 55.858 56.287 -0.021 0.000 1.074 26 K CB 0.065 32.556 32.500 -0.017 0.000 1.192 26 K HN 0.291 nan 8.250 nan 0.000 0.468 27 V N 1.215 121.111 119.914 -0.030 0.000 3.086 27 V HA -0.209 3.911 4.120 -0.000 0.000 0.273 27 V C 0.478 176.545 176.094 -0.046 0.000 1.480 27 V CA 1.218 63.495 62.300 -0.037 0.000 1.481 27 V CB -0.125 31.680 31.823 -0.030 0.000 0.944 27 V HN 0.748 nan 8.190 nan 0.000 0.532 28 K N 0.225 120.590 120.400 -0.057 0.000 2.520 28 K HA 0.313 4.633 4.320 -0.000 0.000 0.206 28 K C -0.239 176.323 176.600 -0.064 0.000 1.122 28 K CA -0.393 55.853 56.287 -0.068 0.000 1.045 28 K CB 0.409 32.854 32.500 -0.092 0.000 0.932 28 K HN 0.681 nan 8.250 nan 0.000 0.571 29 E N 0.811 120.981 120.200 -0.050 0.000 2.497 29 E HA -0.185 4.165 4.350 -0.000 0.000 0.223 29 E C -0.487 176.089 176.600 -0.041 0.000 1.892 29 E CA 0.336 56.714 56.400 -0.038 0.000 0.805 29 E CB -1.204 28.477 29.700 -0.032 0.000 0.957 29 E HN 0.015 nan 8.360 nan 0.000 0.326 30 V N 3.927 123.819 119.914 -0.035 0.000 2.924 30 V HA 0.002 4.122 4.120 -0.000 0.000 0.305 30 V C 1.676 177.781 176.094 0.019 0.000 1.073 30 V CA -0.608 61.681 62.300 -0.018 0.000 1.098 30 V CB 0.845 32.670 31.823 0.004 0.000 1.000 30 V HN 0.498 nan 8.190 nan 0.000 0.484 31 L N 4.440 125.686 121.223 0.038 0.000 1.984 31 L HA 0.124 4.464 4.340 -0.000 0.000 0.207 31 L C -0.010 176.876 176.870 0.026 0.000 1.111 31 L CA 1.783 56.640 54.840 0.028 0.000 0.770 31 L CB -2.125 39.948 42.059 0.023 0.000 0.900 31 L HN 0.633 nan 8.230 nan 0.000 0.441 32 P HA 0.153 nan 4.420 nan 0.000 0.280 32 P C 0.965 178.277 177.300 0.020 0.000 1.431 32 P CA 0.106 63.197 63.100 -0.014 0.000 1.058 32 P CB 0.571 32.106 31.700 -0.275 0.000 1.521 33 K N 1.226 121.633 120.400 0.013 0.000 2.044 33 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 33 K C 1.700 178.326 176.600 0.044 0.000 1.049 33 K CA 1.502 57.798 56.287 0.016 0.000 0.927 33 K CB -0.062 32.443 32.500 0.007 0.000 0.713 33 K HN 0.197 nan 8.250 nan 0.000 0.443 34 K N -0.505 119.926 120.400 0.052 0.000 2.459 34 K HA -0.053 4.267 4.320 -0.000 0.000 0.193 34 K C -0.425 176.253 176.600 0.129 0.000 1.030 34 K CA 0.009 56.337 56.287 0.069 0.000 1.026 34 K CB 0.042 32.568 32.500 0.043 0.000 0.809 34 K HN 0.125 nan 8.250 nan 0.000 0.504 35 Y N -0.068 120.199 120.300 -0.055 0.000 3.125 35 Y HA -0.368 4.182 4.550 -0.000 0.000 0.200 35 Y C -0.625 175.217 175.900 -0.096 0.000 1.373 35 Y CA 0.197 58.252 58.100 -0.076 0.000 1.180 35 Y CB -1.462 36.912 38.460 -0.143 0.000 1.381 35 Y HN 0.183 nan 8.280 nan 0.000 0.501 36 A N -0.218 122.531 122.820 -0.118 0.000 2.504 36 A HA 0.961 5.281 4.320 -0.000 0.000 0.285 36 A C -0.193 177.303 177.584 -0.147 0.000 1.261 36 A CA -0.214 51.725 52.037 -0.164 0.000 0.741 36 A CB 1.183 20.145 19.000 -0.064 0.000 1.327 36 A HN 1.133 nan 8.150 nan 0.000 0.441 37 V N -3.587 116.243 119.914 -0.140 0.000 3.998 37 V HA 0.815 4.935 4.120 -0.000 0.000 0.297 37 V C 0.270 176.308 176.094 -0.092 0.000 1.378 37 V CA 0.071 62.294 62.300 -0.130 0.000 0.949 37 V CB 0.848 32.574 31.823 -0.162 0.000 1.258 37 V HN 0.998 nan 8.190 nan 0.000 0.471 38 I N -2.612 117.904 120.570 -0.089 0.000 4.505 38 I HA 0.407 4.577 4.170 -0.000 0.000 0.294 38 I C 0.975 177.041 176.117 -0.086 0.000 1.144 38 I CA 1.591 62.843 61.300 -0.080 0.000 1.325 38 I CB 1.098 39.061 38.000 -0.061 0.000 1.663 38 I HN 0.745 nan 8.210 nan 0.000 0.454 39 V N 1.232 121.101 119.914 -0.075 0.000 0.690 39 V HA -0.389 3.731 4.120 -0.000 0.000 0.092 39 V C 0.689 176.748 176.094 -0.058 0.000 0.781 39 V CA 1.985 64.245 62.300 -0.066 0.000 3.099 39 V CB -1.234 30.546 31.823 -0.073 0.000 0.189 39 V HN 0.517 nan 8.190 nan 0.000 0.087 40 E N 0.657 120.821 120.200 -0.060 0.000 2.794 40 E HA 0.347 4.697 4.350 -0.000 0.000 0.203 40 E C 0.345 176.916 176.600 -0.049 0.000 0.953 40 E CA 0.783 57.159 56.400 -0.040 0.000 1.284 40 E CB 0.916 30.611 29.700 -0.008 0.000 1.077 40 E HN 0.904 nan 8.360 nan 0.000 0.508 41 G N 0.234 108.942 108.800 -0.154 0.000 2.736 41 G HA2 0.351 4.311 3.960 -0.000 0.000 0.229 41 G HA3 0.351 4.311 3.960 -0.000 0.000 0.229 41 G C 0.339 174.823 174.900 -0.693 0.000 1.380 41 G CA -0.247 44.616 45.100 -0.395 0.000 1.040 41 G HN -0.038 nan 8.290 nan 0.000 0.568 42 V N 0.565 119.461 119.914 -1.696 0.000 5.571 42 V HA -0.214 3.906 4.120 -0.000 0.000 0.179 42 V C 0.100 176.040 176.094 -0.256 0.000 0.722 42 V CA 0.736 62.533 62.300 -0.839 0.000 0.545 42 V CB -2.253 29.282 31.823 -0.480 0.000 0.179 42 V HN 0.597 nan 8.190 nan 0.000 0.421 43 N N 1.782 120.440 118.700 -0.071 0.000 2.515 43 N HA 0.848 5.588 4.740 -0.000 0.000 0.279 43 N C -0.258 175.281 175.510 0.048 0.000 1.164 43 N CA -0.414 52.639 53.050 0.005 0.000 0.982 43 N CB 1.368 39.884 38.487 0.049 0.000 1.170 43 N HN 0.556 nan 8.380 nan 0.000 0.474 44 I N -0.325 120.267 120.570 0.036 0.000 3.004 44 I HA 0.253 4.423 4.170 -0.000 0.000 0.305 44 I C -1.030 175.119 176.117 0.053 0.000 1.312 44 I CA -1.156 60.173 61.300 0.049 0.000 0.992 44 I CB 2.154 40.174 38.000 0.034 0.000 1.282 44 I HN 0.022 nan 8.210 nan 0.000 0.449 45 V N 3.428 123.385 119.914 0.071 0.000 2.353 45 V HA 0.206 4.326 4.120 -0.000 0.000 0.264 45 V C 0.205 176.330 176.094 0.052 0.000 1.049 45 V CA -0.437 61.925 62.300 0.103 0.000 0.896 45 V CB 0.840 32.762 31.823 0.166 0.000 1.025 45 V HN 0.561 nan 8.190 nan 0.000 0.475 46 K N 4.799 125.196 120.400 -0.005 0.000 2.300 46 K HA 0.328 4.648 4.320 -0.000 0.000 0.264 46 K C -0.100 176.339 176.600 -0.268 0.000 1.083 46 K CA -0.781 55.452 56.287 -0.090 0.000 0.958 46 K CB 0.265 32.720 32.500 -0.075 0.000 1.318 46 K HN 0.497 nan 8.250 nan 0.000 0.448 47 K N 1.885 122.080 120.400 -0.342 0.000 2.530 47 K HA -0.029 4.291 4.320 -0.000 0.000 0.280 47 K C -0.087 176.149 176.600 -0.608 0.000 1.004 47 K CA 0.180 56.016 56.287 -0.752 0.000 1.071 47 K CB 0.773 33.060 32.500 -0.355 0.000 0.876 47 K HN 0.594 nan 8.250 nan 0.000 0.487 48 A N 1.856 124.192 122.820 -0.807 0.000 2.389 48 A HA 0.718 5.038 4.320 -0.000 0.000 0.293 48 A C 0.063 177.514 177.584 -0.222 0.000 1.186 48 A CA -0.732 51.083 52.037 -0.370 0.000 0.828 48 A CB 1.351 20.195 19.000 -0.260 0.000 1.369 48 A HN 0.396 nan 8.150 nan 0.000 0.446 49 V N -1.201 118.657 119.914 -0.092 0.000 3.188 49 V HA 0.368 4.488 4.120 -0.000 0.000 0.258 49 V C -0.411 175.693 176.094 0.017 0.000 1.702 49 V CA 0.206 62.494 62.300 -0.021 0.000 1.020 49 V CB 0.189 32.001 31.823 -0.019 0.000 0.884 49 V HN 0.863 nan 8.190 nan 0.000 0.399 50 R N 0.330 120.837 120.500 0.012 0.000 1.382 50 R HA -0.069 4.271 4.340 -0.000 0.000 0.416 50 R C 0.134 176.469 176.300 0.058 0.000 1.132 50 R CA 0.700 56.837 56.100 0.060 0.000 0.538 50 R CB -1.109 29.255 30.300 0.107 0.000 2.282 50 R HN 0.489 nan 8.270 nan 0.000 0.507 51 V N -0.462 119.482 119.914 0.051 0.000 3.383 51 V HA 0.163 4.283 4.120 -0.000 0.000 0.272 51 V C 0.746 176.889 176.094 0.081 0.000 1.181 51 V CA 1.269 63.596 62.300 0.045 0.000 1.171 51 V CB 0.204 32.042 31.823 0.026 0.000 0.800 51 V HN 0.514 nan 8.190 nan 0.000 0.515 52 S N -0.564 115.216 115.700 0.134 0.000 2.575 52 S HA 0.599 5.069 4.470 -0.000 0.000 0.278 52 S C -2.075 172.555 174.600 0.051 0.000 1.139 52 S CA -0.849 57.426 58.200 0.124 0.000 0.954 52 S CB 2.147 65.522 63.200 0.292 0.000 1.054 52 S HN 0.075 nan 8.310 nan 0.000 0.483 53 P HA -0.143 nan 4.420 nan 0.000 0.216 53 P C 0.295 177.527 177.300 -0.114 0.000 1.157 53 P CA 1.057 64.126 63.100 -0.050 0.000 0.880 53 P CB 0.045 31.709 31.700 -0.060 0.000 0.791 54 K N -0.246 119.979 120.400 -0.291 0.000 2.323 54 K HA -0.103 4.217 4.320 -0.000 0.000 0.259 54 K C -0.428 175.875 176.600 -0.495 0.000 0.993 54 K CA -0.091 55.854 56.287 -0.570 0.000 0.866 54 K CB -0.426 31.448 32.500 -1.042 0.000 0.997 54 K HN 0.061 nan 8.250 nan 0.000 0.524 55 Y N -2.270 118.034 120.300 0.007 0.000 2.663 55 Y HA -0.240 4.310 4.550 -0.000 0.000 0.126 55 Y C -2.171 173.737 175.900 0.013 0.000 1.742 55 Y CA -0.501 57.606 58.100 0.010 0.000 1.283 55 Y CB -2.179 36.287 38.460 0.010 0.000 1.915 55 Y HN 0.694 nan 8.280 nan 0.000 0.282 56 P HA -0.292 nan 4.420 nan 0.000 0.222 56 P C 0.671 178.041 177.300 0.117 0.000 0.821 56 P CA 2.650 65.812 63.100 0.103 0.000 1.062 56 P CB 0.199 31.947 31.700 0.081 0.000 0.720 57 Q N -2.625 117.242 119.800 0.112 0.000 2.298 57 Q HA 0.608 4.948 4.340 -0.000 0.000 0.181 57 Q C 1.422 177.475 176.000 0.087 0.000 1.004 57 Q CA 0.495 56.361 55.803 0.104 0.000 1.050 57 Q CB -0.160 28.648 28.738 0.117 0.000 1.254 57 Q HN 0.252 nan 8.270 nan 0.000 0.531 58 G N -2.346 106.490 108.800 0.061 0.000 2.453 58 G HA2 0.507 4.467 3.960 -0.000 0.000 0.184 58 G HA3 0.507 4.467 3.960 -0.000 0.000 0.184 58 G C 0.178 175.090 174.900 0.020 0.000 1.342 58 G CA 0.441 45.541 45.100 -0.000 0.000 0.771 58 G HN 0.873 nan 8.290 nan 0.000 0.956 59 G N -1.132 107.731 108.800 0.104 0.000 2.353 59 G HA2 0.239 4.199 3.960 -0.000 0.000 0.615 59 G HA3 0.239 4.199 3.960 -0.000 0.000 0.615 59 G C -0.387 174.672 174.900 0.265 0.000 1.280 59 G CA -0.184 45.036 45.100 0.201 0.000 1.000 59 G HN 0.270 nan 8.290 nan 0.000 0.516 60 F N -1.188 118.758 119.950 -0.007 0.000 2.455 60 F HA 0.437 4.964 4.527 -0.000 0.000 0.278 60 F C 2.297 178.096 175.800 -0.002 0.000 0.887 60 F CA 0.640 58.639 58.000 -0.002 0.000 1.104 60 F CB -0.220 38.781 39.000 0.002 0.000 0.949 60 F HN 0.435 nan 8.300 nan 0.000 0.750 61 I N 0.085 120.773 120.570 0.196 0.000 2.584 61 I HA -0.149 4.021 4.170 -0.000 0.000 0.255 61 I C 1.435 177.586 176.117 0.055 0.000 1.145 61 I CA 0.960 62.323 61.300 0.104 0.000 1.462 61 I CB -0.113 37.936 38.000 0.082 0.000 1.102 61 I HN 0.120 nan 8.210 nan 0.000 0.433 62 E N 1.229 121.458 120.200 0.048 0.000 3.964 62 E HA -0.354 3.996 4.350 -0.000 0.000 0.257 62 E C 0.374 176.976 176.600 0.004 0.000 1.307 62 E CA 2.197 58.605 56.400 0.014 0.000 2.046 62 E CB -0.754 28.942 29.700 -0.006 0.000 1.811 62 E HN 0.537 nan 8.360 nan 0.000 0.270 63 K N 0.080 120.478 120.400 -0.003 0.000 2.197 63 K HA 0.544 4.864 4.320 -0.000 0.000 0.247 63 K C -0.803 175.788 176.600 -0.016 0.000 1.077 63 K CA -0.856 55.424 56.287 -0.012 0.000 0.882 63 K CB 1.242 33.729 32.500 -0.022 0.000 1.396 63 K HN -0.015 nan 8.250 nan 0.000 0.482 64 E N 0.401 120.581 120.200 -0.033 0.000 2.250 64 E HA 0.459 4.809 4.350 -0.000 0.000 0.269 64 E C -0.690 175.872 176.600 -0.062 0.000 1.018 64 E CA -0.800 55.566 56.400 -0.057 0.000 0.873 64 E CB 0.980 30.630 29.700 -0.084 0.000 1.134 64 E HN 0.599 nan 8.360 nan 0.000 0.403 65 A N 2.492 125.264 122.820 -0.081 0.000 2.346 65 A HA 0.266 4.586 4.320 -0.000 0.000 0.252 65 A C -1.339 176.202 177.584 -0.072 0.000 1.089 65 A CA -0.858 51.140 52.037 -0.065 0.000 0.797 65 A CB -0.328 18.634 19.000 -0.063 0.000 1.047 65 A HN 0.623 nan 8.150 nan 0.000 0.494 66 P HA -0.017 nan 4.420 nan 0.000 0.214 66 P C 0.150 177.417 177.300 -0.056 0.000 1.162 66 P CA 0.884 63.957 63.100 -0.045 0.000 0.874 66 P CB -0.266 31.421 31.700 -0.021 0.000 0.784 67 L N -0.910 120.294 121.223 -0.032 0.000 2.492 67 L HA -0.123 4.217 4.340 -0.000 0.000 0.539 67 L C -0.180 176.697 176.870 0.011 0.000 1.002 67 L CA 0.009 54.840 54.840 -0.015 0.000 1.255 67 L CB -2.344 39.673 42.059 -0.071 0.000 1.655 67 L HN 0.381 nan 8.230 nan 0.000 0.843 68 H N 5.411 124.474 119.070 -0.011 0.000 3.192 68 H HA 0.127 4.683 4.556 -0.000 0.000 0.295 68 H C 1.428 176.723 175.328 -0.054 0.000 0.943 68 H CA 0.988 57.046 56.048 0.017 0.000 1.416 68 H CB 0.966 30.769 29.762 0.069 0.000 1.434 68 H HN 0.878 nan 8.280 nan 0.000 0.565 69 A N 3.945 126.468 122.820 -0.494 0.000 2.194 69 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 69 A C 2.499 179.959 177.584 -0.207 0.000 1.162 69 A CA 1.748 53.480 52.037 -0.510 0.000 0.674 69 A CB -0.334 18.034 19.000 -1.053 0.000 0.789 69 A HN 0.689 nan 8.150 nan 0.000 0.470 70 S N -0.640 115.151 115.700 0.152 0.000 2.425 70 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 70 S C 1.672 176.366 174.600 0.156 0.000 1.024 70 S CA 0.749 59.110 58.200 0.269 0.000 0.951 70 S CB -0.195 63.295 63.200 0.483 0.000 0.796 70 S HN 0.518 nan 8.310 nan 0.000 0.498 71 K N 1.840 122.338 120.400 0.163 0.000 2.574 71 K HA 0.048 4.368 4.320 -0.000 0.000 0.193 71 K C 0.818 177.438 176.600 0.033 0.000 1.035 71 K CA 0.356 56.694 56.287 0.085 0.000 0.982 71 K CB -0.682 31.870 32.500 0.087 0.000 0.795 71 K HN 0.552 nan 8.250 nan 0.000 0.491 72 V N -2.008 117.907 119.914 0.001 0.000 2.815 72 V HA 0.602 4.722 4.120 -0.000 0.000 0.314 72 V C -0.691 175.387 176.094 -0.028 0.000 1.064 72 V CA -1.225 61.060 62.300 -0.026 0.000 0.952 72 V CB 2.190 33.972 31.823 -0.068 0.000 1.020 72 V HN 0.045 nan 8.190 nan 0.000 0.439 73 R N 3.084 123.570 120.500 -0.023 0.000 2.515 73 R HA 0.495 4.835 4.340 -0.000 0.000 0.291 73 R C -2.975 173.311 176.300 -0.024 0.000 1.046 73 R CA -1.663 54.425 56.100 -0.019 0.000 0.914 73 R CB 2.591 32.889 30.300 -0.003 0.000 1.191 73 R HN 0.643 nan 8.270 nan 0.000 0.435 74 P HA 0.129 nan 4.420 nan 0.000 0.270 74 P C -0.322 176.968 177.300 -0.016 0.000 1.227 74 P CA 0.147 63.230 63.100 -0.028 0.000 0.788 74 P CB 0.887 32.568 31.700 -0.032 0.000 0.926 75 I N -3.270 117.291 120.570 -0.014 0.000 3.102 75 I HA 0.754 4.924 4.170 -0.000 0.000 0.310 75 I C -1.370 174.742 176.117 -0.008 0.000 1.246 75 I CA -1.051 60.244 61.300 -0.009 0.000 0.979 75 I CB 2.097 40.093 38.000 -0.006 0.000 1.267 75 I HN 0.452 nan 8.210 nan 0.000 0.451 76 C N 3.136 122.433 119.300 -0.005 0.000 3.268 76 C HA 0.442 4.902 4.460 -0.000 0.000 0.374 76 C C -2.735 172.254 174.990 -0.002 0.000 1.126 76 C CA -0.073 58.942 59.018 -0.004 0.000 1.162 76 C CB 1.678 29.416 27.740 -0.004 0.000 1.503 76 C HN 0.899 nan 8.230 nan 0.000 0.538 77 P HA -0.122 nan 4.420 nan 0.000 0.014 77 P C 0.082 177.381 177.300 -0.000 0.000 0.555 77 P CA 2.317 65.417 63.100 -0.001 0.000 1.034 77 P CB -0.666 31.034 31.700 -0.000 0.000 1.907 78 A N -2.805 120.014 122.820 -0.000 0.000 3.563 78 A HA 0.331 4.651 4.320 -0.000 0.000 0.059 78 A C -0.052 177.532 177.584 0.000 0.000 1.300 78 A CA 0.296 52.333 52.037 0.000 0.000 1.195 78 A CB -0.673 18.328 19.000 0.000 0.000 0.853 78 A HN 0.722 nan 8.150 nan 0.000 0.406 79 C N -2.993 116.307 119.300 0.000 0.000 3.188 79 C HA 0.820 5.280 4.460 -0.000 0.000 0.375 79 C C 1.992 176.982 174.990 0.000 0.000 2.362 79 C CA 0.227 59.245 59.018 0.000 0.000 1.150 79 C CB 0.287 28.028 27.740 0.002 0.000 2.728 79 C HN 2.962 nan 8.230 nan 0.000 0.419 80 G N 1.043 109.844 108.800 0.001 0.000 3.025 80 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.529 80 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.529 80 G C -0.003 174.898 174.900 0.001 0.000 0.974 80 G CA 1.755 46.856 45.100 0.002 0.000 0.795 80 G HN 1.618 nan 8.290 nan 0.000 0.992 81 K N -1.012 119.390 120.400 0.003 0.000 6.826 81 K HA -0.131 4.189 4.320 -0.000 0.000 0.788 81 K C -2.203 174.398 176.600 0.003 0.000 2.287 81 K CA 0.260 56.549 56.287 0.003 0.000 1.704 81 K CB -0.510 31.991 32.500 0.001 0.000 2.053 81 K HN 0.362 nan 8.250 nan 0.000 0.296 82 P HA 0.006 nan 4.420 nan 0.000 0.335 82 P C -0.193 177.110 177.300 0.005 0.000 1.416 82 P CA 0.010 63.114 63.100 0.007 0.000 0.828 82 P CB 0.415 32.122 31.700 0.011 0.000 1.966 83 T N -1.941 112.618 114.554 0.008 0.000 3.291 83 T HA 0.424 4.774 4.350 -0.000 0.000 0.344 83 T C -1.145 173.562 174.700 0.011 0.000 1.293 83 T CA -0.829 61.276 62.100 0.008 0.000 1.108 83 T CB 0.542 69.413 68.868 0.005 0.000 1.231 83 T HN 0.123 nan 8.240 nan 0.000 0.474 84 R N 1.483 121.989 120.500 0.010 0.000 2.893 84 R HA 0.870 5.210 4.340 -0.000 0.000 0.245 84 R C -0.538 175.769 176.300 0.012 0.000 1.192 84 R CA -1.095 55.012 56.100 0.011 0.000 1.077 84 R CB 1.832 32.137 30.300 0.009 0.000 1.253 84 R HN 0.599 nan 8.270 nan 0.000 0.505 85 V N -1.232 118.691 119.914 0.014 0.000 2.588 85 V HA 0.596 4.716 4.120 -0.000 0.000 0.304 85 V C -0.469 175.635 176.094 0.016 0.000 1.042 85 V CA -1.018 61.291 62.300 0.015 0.000 0.877 85 V CB 1.682 33.516 31.823 0.018 0.000 0.996 85 V HN 0.675 nan 8.190 nan 0.000 0.425 86 R N 3.195 123.706 120.500 0.017 0.000 2.474 86 R HA 0.485 4.825 4.340 -0.000 0.000 0.295 86 R C 1.194 177.510 176.300 0.027 0.000 0.980 86 R CA -0.397 55.714 56.100 0.018 0.000 0.934 86 R CB 1.866 32.175 30.300 0.016 0.000 1.101 86 R HN 0.987 nan 8.270 nan 0.000 0.469 87 K N 2.116 122.535 120.400 0.032 0.000 2.228 87 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 87 K C 0.119 176.765 176.600 0.076 0.000 1.051 87 K CA 0.337 56.655 56.287 0.051 0.000 0.960 87 K CB 0.057 32.589 32.500 0.053 0.000 0.743 87 K HN 0.559 nan 8.250 nan 0.000 0.458 88 K N -0.858 119.583 120.400 0.068 0.000 1.979 88 K HA -0.267 4.053 4.320 -0.000 0.000 0.143 88 K C 0.181 176.900 176.600 0.198 0.000 1.185 88 K CA 1.998 58.345 56.287 0.099 0.000 0.336 88 K CB -1.338 31.217 32.500 0.092 0.000 0.680 88 K HN 0.306 nan 8.250 nan 0.000 0.783 89 F N 0.077 120.028 119.950 0.002 0.000 2.763 89 F HA 0.351 4.878 4.527 -0.000 0.000 0.334 89 F C -0.281 175.520 175.800 0.002 0.000 1.279 89 F CA 0.277 58.278 58.000 0.002 0.000 0.997 89 F CB 0.078 39.079 39.000 0.001 0.000 1.397 89 F HN 0.394 nan 8.300 nan 0.000 0.502 90 L N -3.398 117.869 121.223 0.074 0.000 4.496 90 L HA 0.330 4.670 4.340 -0.000 0.000 0.483 90 L C -0.021 176.852 176.870 0.005 0.000 0.838 90 L CA -0.030 54.790 54.840 -0.034 0.000 2.078 90 L CB -0.314 41.694 42.059 -0.085 0.000 2.403 90 L HN -0.208 nan 8.230 nan 0.000 0.565 91 E N 1.441 121.663 120.200 0.036 0.000 2.573 91 E HA 0.554 4.904 4.350 -0.000 0.000 0.218 91 E C -1.038 175.583 176.600 0.036 0.000 0.777 91 E CA -0.590 55.827 56.400 0.028 0.000 0.970 91 E CB 1.041 30.756 29.700 0.026 0.000 1.666 91 E HN 0.169 nan 8.360 nan 0.000 0.384 92 N N -0.298 118.419 118.700 0.029 0.000 2.812 92 N HA 0.286 5.026 4.740 -0.000 0.000 0.262 92 N C -1.447 174.076 175.510 0.022 0.000 1.241 92 N CA -0.108 52.959 53.050 0.028 0.000 0.854 92 N CB 1.107 39.608 38.487 0.024 0.000 1.506 92 N HN 0.445 nan 8.380 nan 0.000 0.576 93 G N 1.815 110.629 108.800 0.022 0.000 2.420 93 G HA2 0.444 4.404 3.960 -0.000 0.000 0.331 93 G HA3 0.444 4.404 3.960 -0.000 0.000 0.331 93 G C -0.553 174.356 174.900 0.015 0.000 1.168 93 G CA -0.605 44.505 45.100 0.017 0.000 0.936 93 G HN 0.415 nan 8.290 nan 0.000 0.479 94 K N 1.134 121.541 120.400 0.011 0.000 2.436 94 K HA 0.256 4.576 4.320 -0.000 0.000 0.275 94 K C -0.244 176.360 176.600 0.008 0.000 0.999 94 K CA 0.079 56.372 56.287 0.009 0.000 0.980 94 K CB 0.685 33.188 32.500 0.005 0.000 0.919 94 K HN 0.198 nan 8.250 nan 0.000 0.484 95 K N 3.802 124.206 120.400 0.007 0.000 2.565 95 K HA 0.297 4.617 4.320 -0.000 0.000 0.249 95 K C -0.514 176.088 176.600 0.005 0.000 0.958 95 K CA -0.477 55.814 56.287 0.006 0.000 0.806 95 K CB 0.953 33.458 32.500 0.007 0.000 1.194 95 K HN 0.549 nan 8.250 nan 0.000 0.434 96 I N 3.231 123.803 120.570 0.003 0.000 3.060 96 I HA 0.092 4.262 4.170 -0.000 0.000 0.285 96 I C 0.776 176.895 176.117 0.003 0.000 1.190 96 I CA -0.498 60.804 61.300 0.002 0.000 1.363 96 I CB 0.334 38.335 38.000 0.001 0.000 1.396 96 I HN 0.435 nan 8.210 nan 0.000 0.607 97 R N 2.848 123.350 120.500 0.003 0.000 2.484 97 R HA 0.240 4.580 4.340 -0.000 0.000 0.293 97 R C -0.442 175.859 176.300 0.002 0.000 1.023 97 R CA -0.599 55.503 56.100 0.003 0.000 1.037 97 R CB -0.271 30.031 30.300 0.004 0.000 0.951 97 R HN 0.372 nan 8.270 nan 0.000 0.418 98 V N 2.620 122.535 119.914 0.001 0.000 5.882 98 V HA -0.367 3.753 4.120 -0.000 0.000 0.179 98 V C 0.356 176.451 176.094 0.001 0.000 0.704 98 V CA 1.258 63.559 62.300 0.001 0.000 0.539 98 V CB -2.266 29.558 31.823 0.000 0.000 0.377 98 V HN 1.095 nan 8.190 nan 0.000 0.413 99 C N -0.065 119.235 119.300 0.001 0.000 3.544 99 C HA 0.849 5.309 4.460 -0.000 0.000 0.278 99 C C 0.221 175.211 174.990 0.002 0.000 5.385 99 C CA 0.437 59.455 59.018 0.001 0.000 1.431 99 C CB 0.790 28.530 27.740 0.000 0.000 5.817 99 C HN 2.395 nan 8.230 nan 0.000 0.433 100 A N 0.724 123.545 122.820 0.002 0.000 2.020 100 A HA 0.548 4.868 4.320 -0.000 0.000 0.257 100 A C -0.534 177.051 177.584 0.002 0.000 0.898 100 A CA 0.868 52.907 52.037 0.003 0.000 0.676 100 A CB -0.506 18.496 19.000 0.004 0.000 0.812 100 A HN 1.453 nan 8.150 nan 0.000 0.333 101 K N -0.906 119.495 120.400 0.002 0.000 1.279 101 K HA 0.092 4.412 4.320 -0.000 0.000 0.731 101 K C 0.168 176.766 176.600 -0.003 0.000 1.968 101 K CA 1.898 58.185 56.287 0.001 0.000 1.135 101 K CB -1.212 31.288 32.500 0.001 0.000 2.074 101 K HN 2.947 nan 8.250 nan 0.000 0.473 102 C N 0.000 119.296 119.300 -0.006 0.000 2.653 102 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568