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 3hzw_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXDPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKKYRYH LKPXFcKXKA DPc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.494 174.600 -0.176 0.000 1.055 1 S CA 0.000 58.106 58.200 -0.157 0.000 1.107 1 S CB 0.000 63.028 63.200 -0.287 0.000 0.593 2 L N 0.366 121.404 121.223 -0.309 0.000 2.265 2 L HA 0.026 4.367 4.340 0.002 0.000 0.215 2 L C 2.001 178.765 176.870 -0.177 0.000 1.117 2 L CA 1.404 56.125 54.840 -0.198 0.000 0.782 2 L CB -0.813 41.125 42.059 -0.201 0.000 0.914 2 L HN 0.651 nan 8.230 nan 0.000 0.441 3 F N 0.018 119.968 119.950 0.000 0.000 2.098 3 F HA -0.158 4.370 4.527 0.002 0.000 0.294 3 F C 2.473 178.268 175.800 -0.009 0.000 1.107 3 F CA 0.507 58.502 58.000 -0.009 0.000 1.234 3 F CB -0.419 38.563 39.000 -0.030 0.000 1.002 3 F HN -0.067 nan 8.300 nan 0.000 0.472 4 E N 0.787 121.058 120.200 0.119 0.000 2.070 4 E HA -0.224 4.127 4.350 0.002 0.000 0.197 4 E C 1.986 178.619 176.600 0.055 0.000 1.004 4 E CA 1.181 57.610 56.400 0.049 0.000 0.805 4 E CB -0.715 28.680 29.700 -0.509 0.000 0.744 4 E HN 0.268 nan 8.360 nan 0.000 0.451 5 L N 0.199 121.452 121.223 0.050 0.000 1.976 5 L HA -0.047 4.294 4.340 0.002 0.000 0.209 5 L C 2.172 179.043 176.870 0.001 0.000 1.071 5 L CA 2.494 57.360 54.840 0.043 0.000 0.746 5 L CB -1.115 41.008 42.059 0.106 0.000 0.890 5 L HN 0.198 nan 8.230 nan 0.000 0.432 6 G N -0.890 107.931 108.800 0.036 0.000 2.422 6 G HA2 -0.366 3.595 3.960 0.002 0.000 0.218 6 G HA3 -0.366 3.595 3.960 0.002 0.000 0.218 6 G C 1.678 176.597 174.900 0.031 0.000 1.146 6 G CA 1.022 46.145 45.100 0.039 0.000 0.769 6 G HN 0.481 nan 8.290 nan 0.000 0.547 7 K N -0.016 120.421 120.400 0.062 0.000 2.057 7 K HA 0.088 4.409 4.320 0.002 0.000 0.206 7 K C 2.501 179.115 176.600 0.022 0.000 1.050 7 K CA 1.110 57.434 56.287 0.061 0.000 0.935 7 K CB -0.301 32.287 32.500 0.147 0.000 0.715 7 K HN 0.296 nan 8.250 nan 0.000 0.439 8 M N 0.258 119.860 119.600 0.003 0.000 2.159 8 M HA -0.110 4.371 4.480 0.002 0.000 0.263 8 M C 2.084 178.332 176.300 -0.086 0.000 1.063 8 M CA 1.522 56.776 55.300 -0.076 0.000 1.110 8 M CB -0.264 32.213 32.600 -0.204 0.000 1.374 8 M HN 0.169 nan 8.290 nan 0.000 0.411 9 I N 0.087 120.601 120.570 -0.093 0.000 2.286 9 I HA -0.274 3.897 4.170 0.002 0.000 0.248 9 I C 2.395 178.472 176.117 -0.067 0.000 1.115 9 I CA 0.834 62.065 61.300 -0.115 0.000 1.392 9 I CB -0.335 37.581 38.000 -0.139 0.000 1.065 9 I HN 0.287 nan 8.210 nan 0.000 0.418 10 L N 0.569 121.758 121.223 -0.056 0.000 2.056 10 L HA -0.196 4.145 4.340 0.002 0.000 0.207 10 L C 2.432 179.220 176.870 -0.135 0.000 1.078 10 L CA 1.772 56.573 54.840 -0.064 0.000 0.749 10 L CB -0.620 41.405 42.059 -0.057 0.000 0.901 10 L HN 0.193 nan 8.230 nan 0.000 0.433 11 Q N -0.693 118.964 119.800 -0.238 0.000 2.084 11 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 11 Q C 2.090 177.936 176.000 -0.258 0.000 0.978 11 Q CA 1.670 57.169 55.803 -0.507 0.000 0.844 11 Q CB -0.107 28.050 28.738 -0.967 0.000 0.898 11 Q HN 0.563 nan 8.270 nan 0.000 0.426 12 E N 0.378 120.543 120.200 -0.059 0.000 2.033 12 E HA -0.068 4.283 4.350 0.002 0.000 0.189 12 E C 1.354 177.983 176.600 0.048 0.000 0.979 12 E CA 1.280 57.737 56.400 0.095 0.000 0.802 12 E CB -0.194 29.545 29.700 0.065 0.000 0.763 12 E HN 0.408 nan 8.360 nan 0.000 0.449 16 K N 1.075 121.463 120.400 -0.019 0.000 2.118 16 K HA 0.356 4.677 4.320 0.002 0.000 0.254 16 K C -0.588 176.010 176.600 -0.003 0.000 0.961 16 K CA -1.053 55.208 56.287 -0.042 0.000 0.876 16 K CB 1.297 33.730 32.500 -0.111 0.000 1.077 16 K HN 0.078 nan 8.250 nan 0.000 0.440 17 N N 2.812 121.500 118.700 -0.021 0.000 2.438 17 N HA 0.005 4.746 4.740 0.002 0.000 0.267 17 N C -1.875 173.665 175.510 0.050 0.000 1.222 17 N CA -1.171 51.887 53.050 0.014 0.000 0.930 17 N CB 0.832 39.328 38.487 0.014 0.000 1.083 17 N HN 0.163 nan 8.380 nan 0.000 0.476 18 P HA -0.089 nan 4.420 nan 0.000 0.215 18 P C 0.852 178.261 177.300 0.182 0.000 1.157 18 P CA 1.491 64.713 63.100 0.203 0.000 0.868 18 P CB 0.145 31.919 31.700 0.123 0.000 0.788 19 A N 0.115 123.010 122.820 0.124 0.000 1.858 19 A HA -0.246 4.075 4.320 0.002 0.000 0.216 19 A C 2.326 179.990 177.584 0.133 0.000 1.190 19 A CA 2.189 54.303 52.037 0.127 0.000 0.617 19 A CB -1.393 17.672 19.000 0.108 0.000 0.827 19 A HN 0.109 nan 8.150 nan 0.000 0.443 20 K N -0.345 120.120 120.400 0.109 0.000 2.009 20 K HA -0.147 4.174 4.320 0.002 0.000 0.210 20 K C 2.128 178.736 176.600 0.013 0.000 1.049 20 K CA 1.971 58.333 56.287 0.124 0.000 0.929 20 K CB -0.233 32.323 32.500 0.094 0.000 0.714 20 K HN 0.437 nan 8.250 nan 0.000 0.440 21 S N -0.780 114.838 115.700 -0.135 0.000 2.436 21 S HA -0.027 4.444 4.470 0.002 0.000 0.228 21 S C 1.067 175.352 174.600 -0.525 0.000 1.014 21 S CA 0.724 58.668 58.200 -0.426 0.000 0.950 21 S CB -0.036 62.597 63.200 -0.944 0.000 0.784 21 S HN 0.381 nan 8.310 nan 0.000 0.504 22 Y N 0.169 120.536 120.300 0.112 0.000 2.423 22 Y HA 0.367 4.918 4.550 0.001 0.000 0.257 22 Y C 2.339 178.312 175.900 0.122 0.000 1.087 22 Y CA -0.428 57.729 58.100 0.095 0.000 1.258 22 Y CB -0.798 37.658 38.460 -0.007 0.000 1.237 22 Y HN 0.219 nan 8.280 nan 0.000 0.517 23 G N 1.159 110.093 108.800 0.222 0.000 2.503 23 G HA2 -0.023 3.938 3.960 0.002 0.000 0.221 23 G HA3 -0.023 3.938 3.960 0.002 0.000 0.221 23 G C 0.555 175.572 174.900 0.194 0.000 1.131 23 G CA 0.991 46.204 45.100 0.188 0.000 0.756 23 G HN 0.359 nan 8.290 nan 0.000 0.572 24 A N -1.374 121.578 122.820 0.220 0.000 2.499 24 A HA 0.634 4.955 4.320 0.002 0.000 0.280 24 A C -1.807 175.924 177.584 0.246 0.000 1.135 24 A CA -0.510 51.659 52.037 0.219 0.000 0.744 24 A CB 1.110 20.247 19.000 0.229 0.000 1.213 24 A HN 0.402 nan 8.150 nan 0.000 0.434 25 Y N 1.888 122.229 120.300 0.068 0.000 2.442 25 Y HA 0.510 5.061 4.550 0.002 0.000 0.330 25 Y C 0.632 176.461 175.900 -0.119 0.000 1.100 25 Y CA 0.452 58.542 58.100 -0.015 0.000 1.034 25 Y CB 1.525 39.982 38.460 -0.006 0.000 1.285 25 Y HN 2.037 nan 8.280 nan 0.000 0.440 26 G N 2.489 110.963 108.800 -0.542 0.000 2.578 26 G HA2 -0.322 3.639 3.960 0.002 0.000 0.275 26 G HA3 -0.322 3.639 3.960 0.002 0.000 0.275 26 G C 0.694 175.315 174.900 -0.466 0.000 1.271 26 G CA 0.112 44.825 45.100 -0.644 0.000 0.941 26 G HN 1.038 nan 8.290 nan 0.000 0.564 27 c N 0.439 118.907 118.600 -0.221 0.000 2.673 27 c HA 0.268 4.839 4.570 0.002 0.000 0.264 27 c C 2.150 176.269 174.090 0.048 0.000 1.304 27 c CA 0.793 57.104 56.329 -0.030 0.000 1.727 27 c CB -1.031 41.489 42.510 0.018 0.000 1.932 27 c HN 0.625 nan 8.230 nan 0.000 0.563 28 N N -0.563 118.173 118.700 0.061 0.000 2.382 28 N HA 0.060 4.801 4.740 0.002 0.000 0.200 28 N C -0.157 175.405 175.510 0.087 0.000 1.122 28 N CA 0.256 53.356 53.050 0.083 0.000 0.870 28 N CB 0.216 38.783 38.487 0.134 0.000 1.176 28 N HN 0.338 nan 8.380 nan 0.000 0.474 29 c N 2.506 121.185 118.600 0.131 0.000 2.383 29 c HA 0.642 5.213 4.570 0.002 0.000 0.350 29 c C 1.362 175.552 174.090 0.167 0.000 1.173 29 c CA -0.117 56.308 56.329 0.159 0.000 1.645 29 c CB -0.967 41.700 42.510 0.261 0.000 2.221 29 c HN 0.652 nan 8.230 nan 0.000 0.528 30 G N 2.529 111.404 108.800 0.125 0.000 2.250 30 G HA2 0.023 3.984 3.960 0.002 0.000 0.196 30 G HA3 0.023 3.984 3.960 0.002 0.000 0.196 30 G C -0.715 174.243 174.900 0.097 0.000 1.308 30 G CA -0.489 44.687 45.100 0.125 0.000 1.207 30 G HN 0.542 nan 8.290 nan 0.000 0.505 31 V N 3.668 123.641 119.914 0.098 0.000 2.540 31 V HA 0.347 4.468 4.120 0.002 0.000 0.297 31 V C 1.873 178.005 176.094 0.064 0.000 1.024 31 V CA 0.498 62.846 62.300 0.079 0.000 1.105 31 V CB 0.070 31.940 31.823 0.079 0.000 0.938 31 V HN 1.010 nan 8.190 nan 0.000 0.482 32 L N 3.230 124.484 121.223 0.051 0.000 6.593 32 L HA -0.235 4.106 4.340 0.002 0.000 0.053 32 L C 1.472 178.357 176.870 0.025 0.000 1.816 32 L CA 1.965 56.828 54.840 0.037 0.000 1.701 32 L CB -2.009 40.071 42.059 0.035 0.000 2.696 32 L HN 0.944 nan 8.230 nan 0.000 1.037 33 G N 1.013 109.825 108.800 0.020 0.000 3.168 33 G HA2 0.080 4.041 3.960 0.002 0.000 0.238 33 G HA3 0.080 4.041 3.960 0.002 0.000 0.238 33 G C 0.330 175.234 174.900 0.006 0.000 1.256 33 G CA 0.289 45.394 45.100 0.008 0.000 0.872 33 G HN 0.615 nan 8.290 nan 0.000 0.609 34 R N -0.603 119.890 120.500 -0.012 0.000 2.888 34 R HA 0.719 5.060 4.340 0.002 0.000 0.266 34 R C 0.265 176.609 176.300 0.072 0.000 1.020 34 R CA -0.358 55.742 56.100 -0.002 0.000 0.963 34 R CB 2.091 32.302 30.300 -0.149 0.000 1.197 34 R HN 0.782 nan 8.270 nan 0.000 0.481 35 G N -0.363 108.538 108.800 0.168 0.000 3.003 35 G HA2 0.469 4.430 3.960 0.002 0.000 0.243 35 G HA3 0.469 4.430 3.960 0.002 0.000 0.243 35 G C -1.447 173.557 174.900 0.173 0.000 1.176 35 G CA -0.538 44.653 45.100 0.152 0.000 0.812 35 G HN 0.491 nan 8.290 nan 0.000 0.584 36 K N 1.501 121.941 120.400 0.066 0.000 2.231 36 K HA 0.692 5.013 4.320 0.002 0.000 0.275 36 K C -2.444 174.116 176.600 -0.067 0.000 1.105 36 K CA -1.529 54.748 56.287 -0.016 0.000 0.931 36 K CB -0.135 32.356 32.500 -0.015 0.000 1.296 36 K HN 0.358 nan 8.250 nan 0.000 0.446 37 P HA -0.137 nan 4.420 nan 0.000 0.259 37 P C 0.200 177.399 177.300 -0.168 0.000 1.155 37 P CA 0.277 63.288 63.100 -0.149 0.000 0.759 37 P CB 0.677 32.225 31.700 -0.253 0.000 0.753 38 K N 1.822 122.079 120.400 -0.239 0.000 2.314 38 K HA 0.032 4.353 4.320 0.002 0.000 0.198 38 K C 0.536 176.927 176.600 -0.347 0.000 1.045 38 K CA 0.968 57.042 56.287 -0.356 0.000 0.988 38 K CB -0.020 32.040 32.500 -0.733 0.000 0.783 38 K HN 0.641 nan 8.250 nan 0.000 0.484 39 D N -2.555 117.688 120.400 -0.261 0.000 2.738 39 D HA 0.170 4.811 4.640 0.002 0.000 0.308 39 D C 0.480 176.727 176.300 -0.087 0.000 1.311 39 D CA -0.208 53.701 54.000 -0.151 0.000 0.799 39 D CB 0.255 40.961 40.800 -0.156 0.000 1.332 39 D HN -0.172 nan 8.370 nan 0.000 0.441 40 A N 0.038 122.831 122.820 -0.046 0.000 1.883 40 A HA -0.144 4.177 4.320 0.002 0.000 0.217 40 A C 1.972 179.537 177.584 -0.032 0.000 1.186 40 A CA 2.924 54.940 52.037 -0.034 0.000 0.624 40 A CB -1.434 17.558 19.000 -0.014 0.000 0.822 40 A HN 0.643 nan 8.150 nan 0.000 0.444 41 T N -0.205 114.335 114.554 -0.023 0.000 2.607 41 T HA -0.207 4.144 4.350 0.002 0.000 0.267 41 T C 1.766 176.436 174.700 -0.050 0.000 1.049 41 T CA 1.864 63.929 62.100 -0.058 0.000 1.162 41 T CB -0.528 68.244 68.868 -0.160 0.000 0.863 41 T HN 0.586 nan 8.240 nan 0.000 0.424 42 D N 0.417 120.829 120.400 0.021 0.000 2.123 42 D HA -0.122 4.519 4.640 0.002 0.000 0.196 42 D C 2.308 178.634 176.300 0.044 0.000 0.992 42 D CA 1.067 55.105 54.000 0.062 0.000 0.833 42 D CB -0.213 40.579 40.800 -0.012 0.000 0.954 42 D HN 0.154 nan 8.370 nan 0.000 0.455 43 R N 0.064 120.561 120.500 -0.005 0.000 2.091 43 R HA -0.088 4.253 4.340 0.002 0.000 0.238 43 R C 2.316 178.659 176.300 0.071 0.000 1.136 43 R CA 1.717 57.818 56.100 0.002 0.000 0.959 43 R CB -1.103 29.154 30.300 -0.072 0.000 0.856 43 R HN 0.258 nan 8.270 nan 0.000 0.437 44 c N -0.637 117.968 118.600 0.008 0.000 2.398 44 c HA -0.168 4.403 4.570 0.002 0.000 0.276 44 c C 2.852 176.943 174.090 0.001 0.000 1.222 44 c CA 1.042 57.359 56.329 -0.019 0.000 1.746 44 c CB -1.236 41.215 42.510 -0.099 0.000 2.039 44 c HN 0.699 nan 8.230 nan 0.000 0.470 45 c N -1.091 117.508 118.600 -0.002 0.000 2.432 45 c HA -0.088 4.483 4.570 0.002 0.000 0.280 45 c C 2.431 176.561 174.090 0.066 0.000 1.353 45 c CA 0.621 56.960 56.329 0.017 0.000 1.766 45 c CB -1.760 40.764 42.510 0.022 0.000 1.924 45 c HN 0.709 nan 8.230 nan 0.000 0.509 46 Y N 1.811 122.098 120.300 -0.021 0.000 2.089 46 Y HA -0.213 4.338 4.550 0.001 0.000 0.282 46 Y C 2.469 178.351 175.900 -0.029 0.000 1.139 46 Y CA 2.042 60.127 58.100 -0.025 0.000 1.123 46 Y CB -0.517 37.925 38.460 -0.029 0.000 0.980 46 Y HN 0.086 nan 8.280 nan 0.000 0.493 47 V N 0.778 120.822 119.914 0.217 0.000 2.332 47 V HA -0.389 3.732 4.120 0.002 0.000 0.248 47 V C 2.484 178.574 176.094 -0.007 0.000 1.055 47 V CA 2.426 64.796 62.300 0.117 0.000 1.038 47 V CB -1.079 30.810 31.823 0.111 0.000 0.651 47 V HN 0.637 nan 8.190 nan 0.000 0.450 48 H N 0.531 119.522 119.070 -0.132 0.000 2.319 48 H HA -0.223 4.334 4.556 0.002 0.000 0.297 48 H C 2.471 177.585 175.328 -0.357 0.000 1.097 48 H CA 2.305 58.204 56.048 -0.248 0.000 1.285 48 H CB 0.148 29.728 29.762 -0.302 0.000 1.368 48 H HN 0.374 nan 8.280 nan 0.000 0.495 49 K N -0.225 119.922 120.400 -0.423 0.000 2.057 49 K HA -0.104 4.217 4.320 0.002 0.000 0.207 49 K C 2.604 179.042 176.600 -0.271 0.000 1.049 49 K CA 1.359 57.389 56.287 -0.428 0.000 0.931 49 K CB -0.066 32.251 32.500 -0.306 0.000 0.714 49 K HN 0.281 nan 8.250 nan 0.000 0.440 50 c N 0.025 118.464 118.600 -0.269 0.000 2.425 50 c HA -0.161 4.410 4.570 0.002 0.000 0.277 50 c C 2.921 176.961 174.090 -0.083 0.000 1.280 50 c CA 0.317 56.543 56.329 -0.173 0.000 1.744 50 c CB -0.823 41.597 42.510 -0.149 0.000 1.989 50 c HN 0.676 nan 8.230 nan 0.000 0.491 51 c N -0.493 118.059 118.600 -0.080 0.000 2.425 51 c HA -0.116 4.455 4.570 0.002 0.000 0.277 51 c C 2.583 176.713 174.090 0.067 0.000 1.280 51 c CA 0.887 57.210 56.329 -0.009 0.000 1.744 51 c CB -1.482 41.029 42.510 0.002 0.000 1.989 51 c HN 0.656 nan 8.230 nan 0.000 0.491 52 Y N 1.243 121.412 120.300 -0.219 0.000 2.242 52 Y HA 0.063 4.614 4.550 0.002 0.000 0.291 52 Y C 1.761 177.581 175.900 -0.133 0.000 1.137 52 Y CA 1.228 59.206 58.100 -0.202 0.000 1.181 52 Y CB -0.740 37.553 38.460 -0.278 0.000 0.989 52 Y HN 0.432 nan 8.280 nan 0.000 0.527 58 L N 3.151 124.356 121.223 -0.030 0.000 2.490 58 L HA 0.192 4.533 4.340 0.002 0.000 0.274 58 L C 0.015 176.853 176.870 -0.053 0.000 1.201 58 L CA 1.322 56.131 54.840 -0.051 0.000 0.869 58 L CB 1.135 43.138 42.059 -0.092 0.000 1.123 58 L HN 0.355 nan 8.230 nan 0.000 0.484 59 T N 0.009 114.534 114.554 -0.048 0.000 2.916 59 T HA 0.674 5.025 4.350 0.002 0.000 0.305 59 T C 0.378 175.054 174.700 -0.039 0.000 1.119 59 T CA -0.188 61.888 62.100 -0.040 0.000 1.008 59 T CB 1.862 70.713 68.868 -0.028 0.000 1.129 59 T HN 1.015 nan 8.240 nan 0.000 0.480 60 G N 0.458 109.237 108.800 -0.035 0.000 2.232 60 G HA2 -0.181 3.780 3.960 0.002 0.000 0.226 60 G HA3 -0.181 3.780 3.960 0.002 0.000 0.226 60 G C 0.441 175.323 174.900 -0.030 0.000 0.996 60 G CA 0.337 45.420 45.100 -0.029 0.000 0.626 60 G HN 1.984 nan 8.290 nan 0.000 0.509 68 P HA -0.125 nan 4.420 nan 0.000 0.218 68 P C 1.090 178.215 177.300 -0.292 0.000 1.148 68 P CA 0.931 63.714 63.100 -0.528 0.000 0.822 68 P CB 0.339 31.257 31.700 -1.303 0.000 0.784 69 K N -0.141 120.158 120.400 -0.168 0.000 2.116 69 K HA 0.023 4.344 4.320 0.002 0.000 0.203 69 K C 1.704 178.224 176.600 -0.133 0.000 1.052 69 K CA 1.277 57.515 56.287 -0.083 0.000 0.952 69 K CB -0.178 32.297 32.500 -0.042 0.000 0.729 69 K HN 0.248 nan 8.250 nan 0.000 0.446 70 K N 0.288 120.625 120.400 -0.105 0.000 2.370 70 K HA 0.079 4.400 4.320 0.002 0.000 0.194 70 K C -0.234 176.341 176.600 -0.041 0.000 1.070 70 K CA -0.101 56.133 56.287 -0.089 0.000 0.998 70 K CB 0.484 32.959 32.500 -0.043 0.000 0.911 70 K HN -0.046 nan 8.250 nan 0.000 0.533 71 D N 2.084 122.469 120.400 -0.024 0.000 2.371 71 D HA 0.058 4.699 4.640 0.002 0.000 0.256 71 D C -0.083 176.259 176.300 0.070 0.000 1.193 71 D CA 0.227 54.246 54.000 0.032 0.000 0.881 71 D CB 0.756 41.577 40.800 0.035 0.000 1.143 71 D HN -0.175 nan 8.370 nan 0.000 0.473 72 R N 1.643 122.189 120.500 0.077 0.000 2.539 72 R HA 0.393 4.734 4.340 0.002 0.000 0.275 72 R C -0.722 175.657 176.300 0.131 0.000 1.077 72 R CA -0.206 55.925 56.100 0.052 0.000 1.097 72 R CB 0.238 30.588 30.300 0.084 0.000 1.018 72 R HN 0.490 nan 8.270 nan 0.000 0.483 73 Y N -2.594 117.779 120.300 0.122 0.000 2.670 73 Y HA 0.628 5.179 4.550 0.002 0.000 0.334 73 Y C -1.125 174.867 175.900 0.153 0.000 1.185 73 Y CA -1.289 56.879 58.100 0.112 0.000 1.053 73 Y CB 0.941 39.459 38.460 0.097 0.000 1.298 73 Y HN 0.376 nan 8.280 nan 0.000 0.459 74 S N 1.392 117.348 115.700 0.426 0.000 2.475 74 S HA 0.715 5.186 4.470 0.002 0.000 0.298 74 S C -1.545 173.322 174.600 0.445 0.000 1.119 74 S CA -0.664 57.715 58.200 0.300 0.000 1.085 74 S CB 0.769 64.061 63.200 0.153 0.000 1.028 74 S HN 0.805 nan 8.310 nan 0.000 0.489 75 Y N -0.441 119.994 120.300 0.225 0.000 2.638 75 Y HA 0.794 5.345 4.550 0.001 0.000 0.335 75 Y C -0.783 175.216 175.900 0.165 0.000 1.155 75 Y CA -1.124 57.104 58.100 0.213 0.000 1.046 75 Y CB 0.631 39.269 38.460 0.297 0.000 1.303 75 Y HN 0.627 nan 8.280 nan 0.000 0.460 76 S N 0.912 116.695 115.700 0.138 0.000 2.661 76 S HA 0.480 4.951 4.470 0.002 0.000 0.285 76 S C -1.984 172.798 174.600 0.303 0.000 1.138 76 S CA -0.785 57.423 58.200 0.014 0.000 0.855 76 S CB 2.094 65.324 63.200 0.050 0.000 1.136 76 S HN 1.119 nan 8.310 nan 0.000 0.484 77 W N 2.129 123.438 121.300 0.016 0.000 2.278 77 W HA 0.566 5.227 4.660 0.001 0.000 0.317 77 W C -1.104 175.442 176.519 0.044 0.000 1.030 77 W CA -0.555 56.841 57.345 0.085 0.000 1.334 77 W CB 0.862 30.362 29.460 0.067 0.000 1.215 77 W HN 0.865 nan 8.180 nan 0.000 0.405 78 K N 6.037 126.354 120.400 -0.138 0.000 2.426 78 K HA 0.153 4.474 4.320 0.002 0.000 0.254 78 K C -0.092 176.303 176.600 -0.343 0.000 0.936 78 K CA -0.336 55.841 56.287 -0.184 0.000 0.801 78 K CB 0.957 33.419 32.500 -0.064 0.000 1.139 78 K HN 0.462 nan 8.250 nan 0.000 0.424 79 D N 4.282 124.491 120.400 -0.318 0.000 2.701 79 D HA -0.190 4.451 4.640 0.002 0.000 0.235 79 D C -0.845 175.157 176.300 -0.498 0.000 1.155 79 D CA 1.194 55.013 54.000 -0.301 0.000 0.649 79 D CB -0.643 40.045 40.800 -0.187 0.000 1.050 79 D HN 0.881 nan 8.370 nan 0.000 0.425 80 K N -1.703 118.130 120.400 -0.945 0.000 3.035 80 K HA -0.219 4.102 4.320 0.002 0.000 0.262 80 K C -0.321 175.484 176.600 -1.325 0.000 1.024 80 K CA 1.229 56.556 56.287 -1.600 0.000 0.748 80 K CB -1.548 30.599 32.500 -0.588 0.000 1.247 80 K HN 0.336 nan 8.250 nan 0.000 0.482 81 T N 0.430 114.396 114.554 -0.979 0.000 2.893 81 T HA 0.512 4.863 4.350 0.002 0.000 0.293 81 T C 0.189 174.844 174.700 -0.074 0.000 1.027 81 T CA -0.764 61.112 62.100 -0.372 0.000 0.988 81 T CB 1.700 70.448 68.868 -0.200 0.000 1.043 81 T HN 0.116 nan 8.240 nan 0.000 0.461 82 I N 2.678 123.349 120.570 0.169 0.000 2.396 82 I HA 0.294 4.465 4.170 0.002 0.000 0.289 82 I C -0.420 175.818 176.117 0.201 0.000 1.056 82 I CA -0.383 61.113 61.300 0.327 0.000 1.365 82 I CB 0.799 38.929 38.000 0.217 0.000 1.407 82 I HN 0.225 nan 8.210 nan 0.000 0.509 83 V N 6.672 126.746 119.914 0.267 0.000 2.350 83 V HA 0.196 4.317 4.120 0.002 0.000 0.285 83 V C -0.097 176.135 176.094 0.230 0.000 1.014 83 V CA -0.688 61.714 62.300 0.171 0.000 0.831 83 V CB 1.384 33.275 31.823 0.114 0.000 1.000 83 V HN 0.804 nan 8.190 nan 0.000 0.433 84 c N 5.038 123.728 118.600 0.151 0.000 2.629 84 c HA 0.490 5.061 4.570 0.002 0.000 0.410 84 c C 1.473 175.639 174.090 0.128 0.000 1.339 84 c CA -0.243 56.174 56.329 0.146 0.000 1.810 84 c CB -0.403 42.118 42.510 0.019 0.000 2.549 84 c HN 1.043 nan 8.230 nan 0.000 0.589 85 G N 2.609 111.515 108.800 0.176 0.000 2.634 85 G HA2 0.163 4.124 3.960 0.002 0.000 0.255 85 G HA3 0.163 4.124 3.960 0.002 0.000 0.255 85 G C 0.832 175.780 174.900 0.081 0.000 1.205 85 G CA -0.119 45.056 45.100 0.125 0.000 0.884 85 G HN 0.799 nan 8.290 nan 0.000 0.549 86 E N 0.426 120.663 120.200 0.061 0.000 2.051 86 E HA -0.159 4.192 4.350 0.002 0.000 0.192 86 E C 1.639 178.262 176.600 0.039 0.000 0.991 86 E CA 0.989 57.412 56.400 0.039 0.000 0.799 86 E CB -0.162 29.557 29.700 0.032 0.000 0.748 86 E HN 0.629 nan 8.360 nan 0.000 0.449 87 N N 0.948 119.683 118.700 0.058 0.000 1.320 87 N HA -0.283 4.458 4.740 0.002 0.000 0.139 87 N C 0.544 176.075 175.510 0.036 0.000 0.550 87 N CA 2.327 55.414 53.050 0.063 0.000 1.036 87 N CB -1.272 37.269 38.487 0.090 0.000 1.344 87 N HN 0.373 nan 8.380 nan 0.000 0.468 91 c N 0.145 118.724 118.600 -0.036 0.000 2.453 91 c HA -0.013 4.558 4.570 0.002 0.000 0.277 91 c C 2.301 176.346 174.090 -0.074 0.000 1.262 91 c CA 0.824 57.122 56.329 -0.051 0.000 1.718 91 c CB -1.250 41.235 42.510 -0.043 0.000 2.031 91 c HN 0.220 nan 8.230 nan 0.000 0.480 92 L N 1.449 122.641 121.223 -0.050 0.000 2.042 92 L HA -0.108 4.233 4.340 0.002 0.000 0.210 92 L C 2.489 179.242 176.870 -0.194 0.000 1.076 92 L CA 2.089 56.896 54.840 -0.055 0.000 0.749 92 L CB -0.965 41.118 42.059 0.040 0.000 0.893 92 L HN 0.371 nan 8.230 nan 0.000 0.432 93 K N -0.345 119.977 120.400 -0.129 0.000 2.025 93 K HA -0.180 4.141 4.320 0.002 0.000 0.207 93 K C 2.115 178.613 176.600 -0.170 0.000 1.049 93 K CA 1.445 57.644 56.287 -0.147 0.000 0.933 93 K CB -0.144 32.316 32.500 -0.067 0.000 0.714 93 K HN 0.293 nan 8.250 nan 0.000 0.438 94 E N -0.176 119.951 120.200 -0.121 0.000 2.058 94 E HA -0.212 4.139 4.350 0.002 0.000 0.194 94 E C 1.872 178.399 176.600 -0.122 0.000 0.997 94 E CA 1.220 57.563 56.400 -0.095 0.000 0.801 94 E CB -0.146 29.514 29.700 -0.066 0.000 0.746 94 E HN 0.198 nan 8.360 nan 0.000 0.450 95 L N 0.992 122.109 121.223 -0.176 0.000 1.971 95 L HA -0.240 4.101 4.340 0.002 0.000 0.215 95 L C 2.526 179.230 176.870 -0.277 0.000 1.072 95 L CA 2.051 56.777 54.840 -0.190 0.000 0.758 95 L CB -1.165 40.771 42.059 -0.205 0.000 0.889 95 L HN 0.330 nan 8.230 nan 0.000 0.433 96 c N -0.067 118.104 118.600 -0.715 0.000 2.403 96 c HA -0.156 4.415 4.570 0.002 0.000 0.277 96 c C 2.714 176.648 174.090 -0.261 0.000 1.248 96 c CA 1.169 56.991 56.329 -0.846 0.000 1.762 96 c CB -1.002 40.939 42.510 -0.949 0.000 2.014 96 c HN 0.631 nan 8.230 nan 0.000 0.486 97 E N -0.317 119.782 120.200 -0.169 0.000 2.107 97 E HA -0.128 4.223 4.350 0.002 0.000 0.191 97 E C 2.307 178.903 176.600 -0.006 0.000 0.982 97 E CA 1.366 57.726 56.400 -0.068 0.000 0.809 97 E CB -0.699 28.969 29.700 -0.053 0.000 0.756 97 E HN 0.759 nan 8.360 nan 0.000 0.459 98 c N 1.515 120.137 118.600 0.038 0.000 2.413 98 c HA -0.145 4.426 4.570 0.002 0.000 0.276 98 c C 2.290 176.513 174.090 0.222 0.000 1.236 98 c CA 0.821 57.242 56.329 0.152 0.000 1.735 98 c CB -0.767 41.899 42.510 0.261 0.000 2.031 98 c HN 0.411 nan 8.230 nan 0.000 0.474 99 D N 0.502 121.034 120.400 0.221 0.000 2.097 99 D HA -0.145 4.496 4.640 0.002 0.000 0.195 99 D C 2.119 178.402 176.300 -0.028 0.000 0.989 99 D CA 1.235 55.322 54.000 0.146 0.000 0.827 99 D CB -0.569 40.374 40.800 0.239 0.000 0.966 99 D HN 0.565 nan 8.370 nan 0.000 0.456 100 K N 0.850 121.225 120.400 -0.041 0.000 2.063 100 K HA -0.143 4.178 4.320 0.002 0.000 0.208 100 K C 2.009 178.581 176.600 -0.048 0.000 1.048 100 K CA 1.513 57.763 56.287 -0.063 0.000 0.928 100 K CB -0.101 32.371 32.500 -0.047 0.000 0.713 100 K HN 0.037 nan 8.250 nan 0.000 0.442 101 A N 0.850 123.654 122.820 -0.027 0.000 1.902 101 A HA -0.126 4.195 4.320 0.002 0.000 0.217 101 A C 2.278 179.823 177.584 -0.066 0.000 1.181 101 A CA 1.701 53.722 52.037 -0.026 0.000 0.623 101 A CB -0.795 18.207 19.000 0.003 0.000 0.818 101 A HN 0.259 nan 8.150 nan 0.000 0.443 102 V N -0.394 119.454 119.914 -0.111 0.000 2.453 102 V HA -0.096 4.025 4.120 0.002 0.000 0.247 102 V C 2.825 178.759 176.094 -0.265 0.000 1.048 102 V CA 1.982 64.142 62.300 -0.233 0.000 1.049 102 V CB -0.667 30.839 31.823 -0.529 0.000 0.672 102 V HN 0.609 nan 8.190 nan 0.000 0.457 103 A N 0.135 122.816 122.820 -0.231 0.000 1.865 103 A HA -0.205 4.116 4.320 0.002 0.000 0.217 103 A C 2.119 179.620 177.584 -0.138 0.000 1.191 103 A CA 2.296 54.211 52.037 -0.204 0.000 0.623 103 A CB -0.645 18.274 19.000 -0.134 0.000 0.826 103 A HN 0.562 nan 8.150 nan 0.000 0.444 104 I N -0.901 119.621 120.570 -0.080 0.000 2.127 104 I HA -0.334 3.837 4.170 0.002 0.000 0.241 104 I C 2.741 178.822 176.117 -0.061 0.000 1.075 104 I CA 1.496 62.771 61.300 -0.041 0.000 1.334 104 I CB -0.558 37.429 38.000 -0.021 0.000 1.040 104 I HN 0.569 nan 8.210 nan 0.000 0.405 105 c N 1.286 119.837 118.600 -0.083 0.000 2.413 105 c HA -0.150 4.421 4.570 0.002 0.000 0.276 105 c C 2.794 176.822 174.090 -0.104 0.000 1.248 105 c CA 0.845 57.127 56.329 -0.079 0.000 1.742 105 c CB -1.051 41.412 42.510 -0.079 0.000 2.017 105 c HN 0.390 nan 8.230 nan 0.000 0.481 106 L N 0.523 121.633 121.223 -0.188 0.000 2.017 106 L HA -0.131 4.210 4.340 0.002 0.000 0.208 106 L C 3.075 179.885 176.870 -0.101 0.000 1.073 106 L CA 1.783 56.479 54.840 -0.240 0.000 0.745 106 L CB -0.930 40.767 42.059 -0.603 0.000 0.894 106 L HN 0.364 nan 8.230 nan 0.000 0.432 107 R N 0.924 121.371 120.500 -0.089 0.000 2.091 107 R HA -0.205 4.136 4.340 0.002 0.000 0.238 107 R C 1.917 178.215 176.300 -0.003 0.000 1.136 107 R CA 1.771 57.856 56.100 -0.024 0.000 0.959 107 R CB -0.235 30.061 30.300 -0.007 0.000 0.856 107 R HN 0.437 nan 8.270 nan 0.000 0.437 108 E N -0.214 119.979 120.200 -0.013 0.000 2.265 108 E HA -0.085 4.266 4.350 0.002 0.000 0.196 108 E C 0.596 177.202 176.600 0.010 0.000 0.996 108 E CA 0.732 57.131 56.400 -0.002 0.000 0.832 108 E CB 0.106 29.800 29.700 -0.010 0.000 0.756 108 E HN 0.357 nan 8.360 nan 0.000 0.491 109 N N -0.031 118.678 118.700 0.015 0.000 2.275 109 N HA 0.099 4.840 4.740 0.002 0.000 0.236 109 N C 0.965 176.531 175.510 0.093 0.000 1.154 109 N CA 0.023 53.098 53.050 0.042 0.000 0.866 109 N CB 0.670 39.173 38.487 0.026 0.000 1.093 109 N HN 0.150 nan 8.380 nan 0.000 0.515 110 L N 0.045 121.317 121.223 0.081 0.000 2.191 110 L HA -0.054 4.287 4.340 0.002 0.000 0.212 110 L C 2.295 179.231 176.870 0.110 0.000 1.103 110 L CA 1.208 56.104 54.840 0.093 0.000 0.769 110 L CB -0.302 41.774 42.059 0.029 0.000 0.908 110 L HN 0.211 nan 8.230 nan 0.000 0.438 111 G N -1.744 107.106 108.800 0.084 0.000 2.534 111 G HA2 -0.214 3.747 3.960 0.002 0.000 0.217 111 G HA3 -0.214 3.747 3.960 0.002 0.000 0.217 111 G C 1.546 176.507 174.900 0.103 0.000 1.128 111 G CA 1.097 46.244 45.100 0.079 0.000 0.784 111 G HN 0.373 nan 8.290 nan 0.000 0.542 112 T N -2.041 112.587 114.554 0.123 0.000 3.054 112 T HA 0.198 4.549 4.350 0.002 0.000 0.255 112 T C 0.331 175.143 174.700 0.187 0.000 1.035 112 T CA -0.847 61.328 62.100 0.125 0.000 0.941 112 T CB -0.226 68.691 68.868 0.083 0.000 1.026 112 T HN 0.130 nan 8.240 nan 0.000 0.533 113 Y N 3.261 123.614 120.300 0.088 0.000 2.632 113 Y HA 0.434 4.985 4.550 0.002 0.000 0.329 113 Y C -0.114 175.906 175.900 0.200 0.000 1.174 113 Y CA -0.552 57.626 58.100 0.131 0.000 1.469 113 Y CB 0.217 38.692 38.460 0.025 0.000 1.242 113 Y HN 0.189 nan 8.280 nan 0.000 0.540 114 N N 5.318 124.052 118.700 0.057 0.000 2.491 114 N HA 0.180 4.921 4.740 0.002 0.000 0.274 114 N C 0.008 175.471 175.510 -0.077 0.000 1.023 114 N CA -0.640 52.461 53.050 0.086 0.000 0.902 114 N CB 1.166 39.736 38.487 0.139 0.000 1.267 114 N HN 0.716 nan 8.380 nan 0.000 0.503 115 K N 1.972 122.376 120.400 0.006 0.000 2.228 115 K HA -0.257 4.064 4.320 0.002 0.000 0.205 115 K C 1.969 178.446 176.600 -0.205 0.000 1.045 115 K CA 1.724 57.978 56.287 -0.055 0.000 0.931 115 K CB -0.251 32.265 32.500 0.027 0.000 0.727 115 K HN 0.618 nan 8.250 nan 0.000 0.458 116 K N 1.402 121.639 120.400 -0.273 0.000 2.127 116 K HA -0.229 4.092 4.320 0.002 0.000 0.212 116 K C 1.782 178.091 176.600 -0.484 0.000 1.050 116 K CA 2.246 58.279 56.287 -0.423 0.000 0.929 116 K CB -1.455 30.638 32.500 -0.678 0.000 0.715 116 K HN 0.477 nan 8.250 nan 0.000 0.457 117 Y N -0.434 119.612 120.300 -0.424 0.000 2.466 117 Y HA 0.196 4.747 4.550 0.001 0.000 0.272 117 Y C 1.365 176.906 175.900 -0.599 0.000 1.169 117 Y CA -0.362 57.377 58.100 -0.603 0.000 1.285 117 Y CB 0.372 38.106 38.460 -1.210 0.000 1.078 117 Y HN 0.203 nan 8.280 nan 0.000 0.523 118 R N 0.116 120.404 120.500 -0.353 0.000 2.531 118 R HA 0.037 4.378 4.340 0.002 0.000 0.273 118 R C -0.292 175.926 176.300 -0.138 0.000 1.070 118 R CA -0.228 55.703 56.100 -0.281 0.000 1.112 118 R CB 0.066 30.105 30.300 -0.434 0.000 1.049 118 R HN 0.500 nan 8.270 nan 0.000 0.508 119 Y N -0.294 120.064 120.300 0.098 0.000 3.721 119 Y HA -0.337 4.214 4.550 0.001 0.000 0.218 119 Y C 0.311 176.251 175.900 0.067 0.000 1.188 119 Y CA 0.542 58.685 58.100 0.072 0.000 1.607 119 Y CB -1.888 36.596 38.460 0.040 0.000 1.496 119 Y HN 0.622 nan 8.280 nan 0.000 0.626 120 H N 2.388 121.506 119.070 0.080 0.000 2.803 120 H HA 0.081 4.638 4.556 0.002 0.000 0.330 120 H C 0.723 176.084 175.328 0.055 0.000 1.057 120 H CA -0.007 56.056 56.048 0.025 0.000 1.458 120 H CB 0.972 30.717 29.762 -0.028 0.000 1.470 120 H HN 0.244 nan 8.280 nan 0.000 0.560 121 L N 4.170 125.253 121.223 -0.235 0.000 2.627 121 L HA 0.022 4.363 4.340 0.002 0.000 0.233 121 L C 1.804 178.602 176.870 -0.121 0.000 1.144 121 L CA 1.172 55.935 54.840 -0.129 0.000 0.892 121 L CB -2.084 39.910 42.059 -0.108 0.000 1.039 121 L HN 0.899 nan 8.230 nan 0.000 0.442 122 K N -1.764 118.546 120.400 -0.149 0.000 3.167 122 K HA -0.175 4.146 4.320 0.002 0.000 0.272 122 K C -2.223 174.356 176.600 -0.035 0.000 1.137 122 K CA 0.899 57.252 56.287 0.110 0.000 0.800 122 K CB -3.157 29.417 32.500 0.123 0.000 1.253 122 K HN 0.285 nan 8.250 nan 0.000 0.497 126 c N 3.284 121.960 118.600 0.126 0.000 2.349 126 c HA 0.619 5.190 4.570 0.002 0.000 0.348 126 c C 1.387 175.522 174.090 0.074 0.000 1.223 126 c CA 0.298 56.699 56.329 0.120 0.000 1.746 126 c CB -0.253 42.350 42.510 0.156 0.000 2.360 126 c HN 1.268 nan 8.230 nan 0.000 0.533 130 A N 1.058 123.921 122.820 0.072 0.000 2.522 130 A HA 0.146 4.467 4.320 0.002 0.000 0.256 130 A C -0.425 177.219 177.584 0.100 0.000 1.086 130 A CA 0.609 52.698 52.037 0.085 0.000 0.763 130 A CB -0.395 18.627 19.000 0.038 0.000 1.024 130 A HN 0.592 nan 8.150 nan 0.000 0.502 131 D N 4.807 125.312 120.400 0.175 0.000 2.781 131 D HA 0.274 4.915 4.640 0.002 0.000 0.254 131 D C -2.026 174.362 176.300 0.146 0.000 1.213 131 D CA -0.909 53.178 54.000 0.146 0.000 0.994 131 D CB -0.138 40.739 40.800 0.127 0.000 1.019 131 D HN 0.457 nan 8.370 nan 0.000 0.514 132 P HA -0.218 nan 4.420 nan 0.000 0.188 132 P C 0.180 177.515 177.300 0.059 0.000 0.979 132 P CA 0.146 63.278 63.100 0.053 0.000 0.855 132 P CB -0.595 31.130 31.700 0.043 0.000 0.952 133 c N 0.000 118.604 118.600 0.007 0.000 2.653 133 c HA 0.000 4.571 4.570 0.002 0.000 0.325 133 c CA 0.000 56.321 56.329 -0.013 0.000 1.963 133 c CB 0.000 42.433 42.510 -0.129 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568