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 3gft_1_C DATA FIRST_RESID -3 DATA SEQUENCE YFQGMTEYKL VVVGAGGVGK SALTIQLIQN HFVDEYDPTX XDSYRKQVVI DATA SEQUENCE DGETCLLDIL DTAGXXXXSA MRDQYMRTGE GFLCVFAINN TKSFEDIHHY DATA SEQUENCE REQIKRVKDS EDVPMVLVGN KCDLPSRTVD TKQAQDLARS YGIPFIETSA DATA SEQUENCE KTRQGVDDAF YTLVREIRKH K 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.955 175.900 0.092 0.000 1.272 -3 Y CA 0.000 58.144 58.100 0.074 0.000 1.940 -3 Y CB 0.000 38.501 38.460 0.068 0.000 1.050 -2 F N 3.039 123.095 119.950 0.177 0.000 2.502 -2 F HA 0.226 4.753 4.527 -0.000 0.000 0.371 -2 F C 0.702 176.544 175.800 0.071 0.000 1.083 -2 F CA 0.606 58.657 58.000 0.085 0.000 1.174 -2 F CB 0.633 39.669 39.000 0.060 0.000 1.096 -2 F HN 0.490 nan 8.300 nan 0.000 0.545 -1 Q N 4.873 124.370 119.800 -0.505 0.000 2.159 -1 Q HA 0.373 4.713 4.340 -0.000 0.000 0.217 -1 Q C 0.238 175.881 176.000 -0.594 0.000 0.818 -1 Q CA 0.012 55.587 55.803 -0.381 0.000 1.008 -1 Q CB 1.049 29.681 28.738 -0.177 0.000 1.148 -1 Q HN 0.978 nan 8.270 nan 0.000 0.491 0 G N 1.603 109.605 108.800 -1.329 0.000 2.326 0 G HA2 0.028 3.988 3.960 -0.000 0.000 0.413 0 G HA3 0.028 3.988 3.960 -0.000 0.000 0.413 0 G C -0.628 173.863 174.900 -0.682 0.000 1.444 0 G CA -0.960 43.618 45.100 -0.871 0.000 1.002 0 G HN 0.056 nan 8.290 nan 0.000 0.649 1 M N 0.679 120.200 119.600 -0.132 0.000 2.250 1 M HA 0.403 4.883 4.480 -0.000 0.000 0.337 1 M C 0.338 176.615 176.300 -0.039 0.000 1.161 1 M CA 0.393 55.742 55.300 0.082 0.000 1.088 1 M CB -1.132 31.539 32.600 0.117 0.000 1.639 1 M HN 0.614 nan 8.290 nan 0.000 0.447 2 T N 3.247 117.798 114.554 -0.006 0.000 2.928 2 T HA 0.124 4.474 4.350 -0.000 0.000 0.305 2 T C 0.106 174.664 174.700 -0.237 0.000 1.035 2 T CA -0.056 61.948 62.100 -0.159 0.000 1.145 2 T CB 0.279 69.028 68.868 -0.197 0.000 0.963 2 T HN 0.698 nan 8.240 nan 0.000 0.545 3 E N 1.625 121.629 120.200 -0.326 0.000 2.183 3 E HA 0.368 4.718 4.350 -0.000 0.000 0.271 3 E C -1.454 174.873 176.600 -0.454 0.000 0.919 3 E CA -0.745 55.495 56.400 -0.267 0.000 0.781 3 E CB 0.796 30.414 29.700 -0.136 0.000 1.140 3 E HN 0.574 nan 8.360 nan 0.000 0.402 4 Y N 2.303 122.604 120.300 0.001 0.000 2.328 4 Y HA 0.318 4.868 4.550 -0.000 0.000 0.336 4 Y C -0.297 175.596 175.900 -0.012 0.000 0.960 4 Y CA -0.884 57.214 58.100 -0.002 0.000 1.134 4 Y CB 1.661 40.127 38.460 0.010 0.000 1.166 4 Y HN 0.271 nan 8.280 nan 0.000 0.464 5 K N 4.987 125.449 120.400 0.103 0.000 2.268 5 K HA 0.493 4.813 4.320 -0.000 0.000 0.276 5 K C -1.156 175.415 176.600 -0.048 0.000 1.080 5 K CA -0.137 56.162 56.287 0.021 0.000 0.910 5 K CB 0.556 33.049 32.500 -0.012 0.000 1.163 5 K HN 0.546 nan 8.250 nan 0.000 0.465 6 L N 3.443 124.652 121.223 -0.023 0.000 2.322 6 L HA 0.555 4.895 4.340 -0.000 0.000 0.281 6 L C -0.491 176.324 176.870 -0.092 0.000 1.014 6 L CA -1.321 53.482 54.840 -0.061 0.000 0.815 6 L CB 1.581 43.703 42.059 0.105 0.000 1.247 6 L HN 0.201 nan 8.230 nan 0.000 0.421 7 V N 3.401 123.183 119.914 -0.220 0.000 2.540 7 V HA 0.404 4.524 4.120 -0.000 0.000 0.302 7 V C -0.075 176.013 176.094 -0.010 0.000 1.035 7 V CA -0.712 61.514 62.300 -0.122 0.000 0.873 7 V CB 2.323 34.079 31.823 -0.112 0.000 0.992 7 V HN 0.440 nan 8.190 nan 0.000 0.428 8 V N 5.709 125.625 119.914 0.003 0.000 2.350 8 V HA 0.599 4.719 4.120 -0.000 0.000 0.276 8 V C 0.004 176.086 176.094 -0.020 0.000 1.028 8 V CA -0.405 61.895 62.300 0.000 0.000 0.860 8 V CB 1.473 33.308 31.823 0.020 0.000 0.990 8 V HN 0.779 nan 8.190 nan 0.000 0.453 9 V N 2.158 122.057 119.914 -0.025 0.000 3.001 9 V HA 1.160 5.280 4.120 -0.000 0.000 0.314 9 V C 0.039 175.930 176.094 -0.338 0.000 1.099 9 V CA -0.058 62.172 62.300 -0.117 0.000 0.989 9 V CB 1.599 33.429 31.823 0.012 0.000 1.040 9 V HN 1.419 nan 8.190 nan 0.000 0.434 10 G N 0.574 108.991 108.800 -0.639 0.000 2.353 10 G HA2 0.609 4.569 3.960 -0.000 0.000 0.308 10 G HA3 0.609 4.569 3.960 -0.000 0.000 0.308 10 G C -0.376 174.372 174.900 -0.253 0.000 1.418 10 G CA -0.101 44.585 45.100 -0.690 0.000 0.966 10 G HN 2.004 nan 8.290 nan 0.000 0.638 11 A N -0.494 122.326 122.820 -0.001 0.000 2.475 11 A HA 0.647 4.967 4.320 -0.000 0.000 0.239 11 A C 1.400 179.048 177.584 0.107 0.000 1.087 11 A CA 0.960 53.107 52.037 0.183 0.000 0.779 11 A CB -0.061 19.072 19.000 0.222 0.000 1.036 11 A HN 2.395 nan 8.150 nan 0.000 0.506 12 G N -1.011 107.858 108.800 0.116 0.000 2.313 12 G HA2 0.516 4.476 3.960 -0.000 0.000 0.250 12 G HA3 0.516 4.476 3.960 -0.000 0.000 0.250 12 G C 1.161 176.103 174.900 0.071 0.000 1.281 12 G CA 0.514 45.663 45.100 0.082 0.000 0.917 12 G HN 2.334 nan 8.290 nan 0.000 0.501 13 G N 0.216 109.048 108.800 0.052 0.000 2.157 13 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 13 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 13 G C 1.237 176.166 174.900 0.048 0.000 0.979 13 G CA 0.750 45.877 45.100 0.045 0.000 0.650 13 G HN 1.937 nan 8.290 nan 0.000 0.529 14 V N -2.236 117.707 119.914 0.050 0.000 2.809 14 V HA 0.496 4.616 4.120 -0.000 0.000 0.256 14 V C 1.901 178.006 176.094 0.019 0.000 1.080 14 V CA 1.766 64.094 62.300 0.046 0.000 1.102 14 V CB -0.242 31.614 31.823 0.054 0.000 0.705 14 V HN 2.306 nan 8.190 nan 0.000 0.475 15 G N 0.238 109.047 108.800 0.015 0.000 2.181 15 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.152 15 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.152 15 G C 0.406 175.306 174.900 -0.000 0.000 1.026 15 G CA 0.249 45.356 45.100 0.012 0.000 0.699 15 G HN 0.482 nan 8.290 nan 0.000 0.497 16 K N 0.188 120.585 120.400 -0.005 0.000 2.057 16 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 16 K C 2.539 179.144 176.600 0.008 0.000 1.049 16 K CA 1.666 57.950 56.287 -0.004 0.000 0.931 16 K CB -0.158 32.336 32.500 -0.010 0.000 0.714 16 K HN 0.298 nan 8.250 nan 0.000 0.440 17 S N 0.712 116.411 115.700 -0.001 0.000 2.395 17 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 17 S C 2.094 176.661 174.600 -0.056 0.000 1.027 17 S CA 0.930 59.120 58.200 -0.017 0.000 0.965 17 S CB -0.065 63.136 63.200 0.002 0.000 0.812 17 S HN 0.406 nan 8.310 nan 0.000 0.482 18 A N 1.398 124.192 122.820 -0.042 0.000 1.933 18 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 18 A C 2.061 179.650 177.584 0.008 0.000 1.175 18 A CA 1.057 53.067 52.037 -0.044 0.000 0.628 18 A CB -0.641 18.356 19.000 -0.005 0.000 0.814 18 A HN 0.444 nan 8.150 nan 0.000 0.444 19 L N -0.890 120.349 121.223 0.027 0.000 2.056 19 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 19 L C 2.745 179.660 176.870 0.076 0.000 1.078 19 L CA 1.733 56.619 54.840 0.077 0.000 0.749 19 L CB -0.620 41.495 42.059 0.093 0.000 0.901 19 L HN 0.339 nan 8.230 nan 0.000 0.433 20 T N -0.234 114.316 114.554 -0.008 0.000 2.857 20 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 20 T C 1.914 176.391 174.700 -0.372 0.000 1.048 20 T CA 0.816 62.800 62.100 -0.193 0.000 1.139 20 T CB 0.060 68.768 68.868 -0.267 0.000 0.874 20 T HN 0.066 nan 8.240 nan 0.000 0.455 21 I N 1.430 121.824 120.570 -0.294 0.000 2.353 21 I HA -0.059 4.111 4.170 -0.000 0.000 0.248 21 I C 2.559 178.615 176.117 -0.102 0.000 1.119 21 I CA 1.177 62.339 61.300 -0.230 0.000 1.417 21 I CB -1.213 36.718 38.000 -0.116 0.000 1.078 21 I HN 0.220 nan 8.210 nan 0.000 0.421 22 Q N 1.431 121.196 119.800 -0.058 0.000 2.084 22 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 22 Q C 2.164 178.133 176.000 -0.051 0.000 0.978 22 Q CA 1.671 57.469 55.803 -0.008 0.000 0.844 22 Q CB -0.585 28.173 28.738 0.032 0.000 0.898 22 Q HN 0.438 nan 8.270 nan 0.000 0.426 23 L N -0.615 120.539 121.223 -0.116 0.000 2.093 23 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 23 L C 1.771 178.537 176.870 -0.172 0.000 1.085 23 L CA 1.411 56.136 54.840 -0.191 0.000 0.755 23 L CB -0.277 41.520 42.059 -0.436 0.000 0.904 23 L HN 0.269 nan 8.230 nan 0.000 0.435 24 I N -0.974 119.486 120.570 -0.183 0.000 2.385 24 I HA -0.104 4.066 4.170 -0.000 0.000 0.244 24 I C 2.155 178.245 176.117 -0.044 0.000 1.089 24 I CA 1.242 62.471 61.300 -0.118 0.000 1.410 24 I CB -1.105 36.814 38.000 -0.135 0.000 1.117 24 I HN 0.408 nan 8.210 nan 0.000 0.429 25 Q N -0.263 119.521 119.800 -0.027 0.000 2.281 25 Q HA 0.097 4.437 4.340 -0.000 0.000 0.215 25 Q C -0.118 175.913 176.000 0.053 0.000 0.867 25 Q CA -0.068 55.747 55.803 0.021 0.000 0.940 25 Q CB 0.473 29.239 28.738 0.046 0.000 1.111 25 Q HN 0.426 nan 8.270 nan 0.000 0.513 26 N N 0.577 119.303 118.700 0.044 0.000 2.776 26 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 26 N C -1.144 174.446 175.510 0.134 0.000 1.111 26 N CA 0.449 53.534 53.050 0.057 0.000 0.711 26 N CB -0.750 37.760 38.487 0.039 0.000 1.065 26 N HN 0.336 nan 8.380 nan 0.000 0.556 27 H N -0.429 118.652 119.070 0.018 0.000 2.667 27 H HA 0.493 5.049 4.556 -0.000 0.000 0.353 27 H C -1.453 173.929 175.328 0.091 0.000 1.072 27 H CA -0.819 55.255 56.048 0.044 0.000 1.214 27 H CB 0.591 30.359 29.762 0.010 0.000 1.600 27 H HN 0.074 nan 8.280 nan 0.000 0.527 28 F N 7.005 126.649 119.950 -0.510 0.000 2.391 28 F HA 0.356 4.883 4.527 -0.000 0.000 0.359 28 F C -0.676 174.746 175.800 -0.630 0.000 1.122 28 F CA -0.890 56.852 58.000 -0.431 0.000 1.120 28 F CB 0.486 39.345 39.000 -0.235 0.000 1.142 28 F HN 0.396 nan 8.300 nan 0.000 0.483 29 V N 3.679 123.024 119.914 -0.948 0.000 2.385 29 V HA 0.326 4.446 4.120 -0.000 0.000 0.269 29 V C 0.322 175.766 176.094 -1.083 0.000 1.043 29 V CA -0.368 61.481 62.300 -0.752 0.000 0.906 29 V CB 1.326 32.947 31.823 -0.336 0.000 0.995 29 V HN 0.817 nan 8.190 nan 0.000 0.467 30 D N 3.337 123.298 120.400 -0.732 0.000 2.277 30 D HA -0.015 4.625 4.640 -0.000 0.000 0.209 30 D C 1.034 177.197 176.300 -0.229 0.000 0.970 30 D CA 0.784 54.503 54.000 -0.468 0.000 0.874 30 D CB 0.195 40.925 40.800 -0.117 0.000 0.982 30 D HN 0.938 nan 8.370 nan 0.000 0.504 31 E N -0.737 119.355 120.200 -0.181 0.000 2.502 31 E HA -0.012 4.338 4.350 -0.000 0.000 0.261 31 E C -0.699 175.839 176.600 -0.103 0.000 0.974 31 E CA 0.003 56.343 56.400 -0.100 0.000 0.936 31 E CB -0.162 29.498 29.700 -0.066 0.000 0.926 31 E HN 0.321 nan 8.360 nan 0.000 0.459 32 Y N 2.180 122.447 120.300 -0.056 0.000 2.721 32 Y HA 0.250 4.800 4.550 -0.000 0.000 0.328 32 Y C -0.676 175.214 175.900 -0.018 0.000 1.003 32 Y CA -1.203 56.874 58.100 -0.038 0.000 1.275 32 Y CB 0.433 38.882 38.460 -0.019 0.000 1.097 32 Y HN 0.720 nan 8.280 nan 0.000 0.514 33 D N 3.419 123.808 120.400 -0.017 0.000 2.414 33 D HA 0.480 5.120 4.640 -0.000 0.000 0.232 33 D C -2.863 173.442 176.300 0.008 0.000 1.070 33 D CA -2.020 51.979 54.000 -0.001 0.000 0.839 33 D CB 1.811 42.611 40.800 0.001 0.000 1.079 33 D HN 0.314 nan 8.370 nan 0.000 0.521 34 P HA 0.171 nan 4.420 nan 0.000 0.268 34 P C 0.015 177.331 177.300 0.027 0.000 1.208 34 P CA -0.158 62.956 63.100 0.023 0.000 0.777 34 P CB 0.650 32.366 31.700 0.027 0.000 0.875 39 S N 0.559 116.095 115.700 -0.275 0.000 2.538 39 S HA 0.841 5.311 4.470 -0.000 0.000 0.288 39 S C -1.179 173.173 174.600 -0.413 0.000 1.108 39 S CA -0.755 57.329 58.200 -0.193 0.000 0.971 39 S CB 1.478 64.618 63.200 -0.101 0.000 1.041 39 S HN 0.339 nan 8.310 nan 0.000 0.483 40 Y N 0.313 120.597 120.300 -0.026 0.000 2.536 40 Y HA 0.697 5.247 4.550 -0.000 0.000 0.347 40 Y C 0.432 176.309 175.900 -0.037 0.000 1.000 40 Y CA -1.050 57.029 58.100 -0.035 0.000 1.051 40 Y CB 2.002 40.431 38.460 -0.050 0.000 1.259 40 Y HN 0.581 nan 8.280 nan 0.000 0.468 41 R N 1.563 122.136 120.500 0.122 0.000 2.686 41 R HA 0.605 4.945 4.340 -0.000 0.000 0.283 41 R C -1.420 174.905 176.300 0.041 0.000 0.978 41 R CA -1.178 54.956 56.100 0.057 0.000 0.897 41 R CB 2.682 32.999 30.300 0.028 0.000 1.192 41 R HN 0.578 nan 8.270 nan 0.000 0.457 42 K N 1.882 122.293 120.400 0.019 0.000 2.525 42 K HA 0.146 4.466 4.320 -0.000 0.000 0.254 42 K C -1.603 175.007 176.600 0.017 0.000 0.934 42 K CA -0.572 55.719 56.287 0.006 0.000 0.802 42 K CB 2.547 35.030 32.500 -0.029 0.000 1.295 42 K HN 0.542 nan 8.250 nan 0.000 0.433 43 Q N 3.190 123.002 119.800 0.019 0.000 2.274 43 Q HA 0.459 4.799 4.340 -0.000 0.000 0.256 43 Q C -0.935 175.075 176.000 0.017 0.000 0.927 43 Q CA -0.661 55.157 55.803 0.024 0.000 0.939 43 Q CB 1.225 29.978 28.738 0.025 0.000 1.201 43 Q HN 0.454 nan 8.270 nan 0.000 0.426 44 V N 0.640 120.558 119.914 0.006 0.000 3.114 44 V HA 0.727 4.847 4.120 -0.000 0.000 0.308 44 V C -1.068 174.984 176.094 -0.071 0.000 1.168 44 V CA -0.964 61.318 62.300 -0.030 0.000 1.015 44 V CB 2.069 33.862 31.823 -0.049 0.000 1.050 44 V HN 0.457 nan 8.190 nan 0.000 0.433 45 V N 3.379 123.228 119.914 -0.108 0.000 2.384 45 V HA 0.607 4.727 4.120 -0.000 0.000 0.287 45 V C -0.352 175.605 176.094 -0.228 0.000 1.020 45 V CA -0.209 62.025 62.300 -0.111 0.000 0.850 45 V CB 1.186 32.977 31.823 -0.053 0.000 0.987 45 V HN 0.767 nan 8.190 nan 0.000 0.436 46 I N 3.714 124.148 120.570 -0.227 0.000 2.478 46 I HA 0.475 4.645 4.170 -0.000 0.000 0.287 46 I C -0.300 175.741 176.117 -0.127 0.000 1.042 46 I CA -0.565 60.562 61.300 -0.288 0.000 1.067 46 I CB 1.859 39.613 38.000 -0.410 0.000 1.233 46 I HN 0.540 nan 8.210 nan 0.000 0.431 47 D N 4.946 125.297 120.400 -0.081 0.000 2.772 47 D HA -0.191 4.449 4.640 -0.000 0.000 0.233 47 D C 1.140 177.426 176.300 -0.024 0.000 1.143 47 D CA 1.872 55.852 54.000 -0.034 0.000 0.700 47 D CB -1.072 39.715 40.800 -0.022 0.000 1.076 47 D HN 1.162 nan 8.370 nan 0.000 0.430 48 G N -2.067 106.715 108.800 -0.031 0.000 2.159 48 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.256 48 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.256 48 G C 0.165 175.054 174.900 -0.018 0.000 0.977 48 G CA 1.073 46.160 45.100 -0.022 0.000 0.652 48 G HN 1.077 nan 8.290 nan 0.000 0.531 49 E N 0.458 120.649 120.200 -0.015 0.000 2.145 49 E HA 0.708 5.058 4.350 -0.000 0.000 0.270 49 E C 0.112 176.724 176.600 0.020 0.000 0.906 49 E CA 0.134 56.542 56.400 0.014 0.000 0.761 49 E CB 0.878 30.606 29.700 0.048 0.000 1.116 49 E HN 0.551 nan 8.360 nan 0.000 0.408 50 T N 1.665 116.240 114.554 0.035 0.000 2.870 50 T HA 0.449 4.799 4.350 -0.000 0.000 0.300 50 T C 0.314 175.072 174.700 0.096 0.000 0.989 50 T CA 0.165 62.294 62.100 0.049 0.000 1.139 50 T CB -0.719 68.183 68.868 0.056 0.000 0.920 50 T HN 0.989 nan 8.240 nan 0.000 0.537 51 C N 2.880 122.234 119.300 0.090 0.000 3.173 51 C HA 0.790 5.250 4.460 -0.000 0.000 0.310 51 C C -0.912 174.138 174.990 0.101 0.000 1.306 51 C CA -1.407 57.693 59.018 0.136 0.000 1.426 51 C CB 0.348 28.287 27.740 0.330 0.000 1.800 51 C HN 0.748 nan 8.230 nan 0.000 0.470 52 L N 2.067 123.343 121.223 0.089 0.000 2.262 52 L HA 0.624 4.964 4.340 -0.000 0.000 0.288 52 L C -0.498 176.431 176.870 0.099 0.000 1.035 52 L CA -0.539 54.338 54.840 0.061 0.000 0.820 52 L CB 0.530 42.599 42.059 0.018 0.000 1.204 52 L HN 0.725 nan 8.230 nan 0.000 0.424 53 L N 4.394 125.672 121.223 0.091 0.000 2.278 53 L HA 0.342 4.682 4.340 -0.000 0.000 0.287 53 L C -0.469 176.438 176.870 0.062 0.000 1.072 53 L CA -0.419 54.480 54.840 0.099 0.000 0.819 53 L CB 1.000 43.092 42.059 0.055 0.000 1.176 53 L HN 0.586 nan 8.230 nan 0.000 0.435 54 D N 4.827 125.269 120.400 0.070 0.000 2.392 54 D HA 0.502 5.142 4.640 -0.000 0.000 0.228 54 D C -0.736 175.600 176.300 0.061 0.000 1.074 54 D CA -0.203 53.827 54.000 0.050 0.000 0.838 54 D CB 0.920 41.737 40.800 0.028 0.000 1.067 54 D HN 0.285 nan 8.370 nan 0.000 0.511 55 I N 3.965 124.583 120.570 0.080 0.000 2.389 55 I HA 0.281 4.451 4.170 -0.000 0.000 0.288 55 I C -0.866 175.321 176.117 0.117 0.000 0.999 55 I CA -1.218 60.147 61.300 0.108 0.000 1.129 55 I CB 1.775 39.842 38.000 0.111 0.000 1.288 55 I HN 0.321 nan 8.210 nan 0.000 0.444 56 L N 6.368 127.625 121.223 0.056 0.000 2.265 56 L HA 0.459 4.799 4.340 -0.000 0.000 0.289 56 L C -0.548 176.319 176.870 -0.005 0.000 1.033 56 L CA 0.059 54.902 54.840 0.006 0.000 0.814 56 L CB 0.953 42.970 42.059 -0.071 0.000 1.203 56 L HN 0.417 nan 8.230 nan 0.000 0.423 57 D N 3.165 123.592 120.400 0.044 0.000 2.347 57 D HA 0.274 4.914 4.640 -0.000 0.000 0.235 57 D C -0.189 176.083 176.300 -0.047 0.000 1.149 57 D CA 0.014 54.040 54.000 0.044 0.000 0.850 57 D CB 0.928 41.831 40.800 0.172 0.000 1.061 57 D HN 0.693 nan 8.370 nan 0.000 0.487 58 T N 0.210 114.697 114.554 -0.112 0.000 2.881 58 T HA 0.724 5.074 4.350 -0.000 0.000 0.278 58 T C 0.316 175.009 174.700 -0.011 0.000 0.982 58 T CA -0.985 61.027 62.100 -0.146 0.000 0.989 58 T CB 1.447 70.141 68.868 -0.289 0.000 1.058 58 T HN 0.297 nan 8.240 nan 0.000 0.529 59 A N 0.856 123.704 122.820 0.047 0.000 2.401 59 A HA 0.654 4.974 4.320 -0.000 0.000 0.259 59 A C 0.978 178.636 177.584 0.123 0.000 1.103 59 A CA -0.243 51.845 52.037 0.084 0.000 0.789 59 A CB -0.400 18.659 19.000 0.099 0.000 1.035 59 A HN 1.228 nan 8.150 nan 0.000 0.491 66 A N 2.472 125.264 122.820 -0.047 0.000 2.178 66 A HA 0.351 4.670 4.320 -0.000 0.000 0.211 66 A C 2.127 179.676 177.584 -0.058 0.000 1.157 66 A CA 1.439 53.446 52.037 -0.051 0.000 0.780 66 A CB -0.682 18.301 19.000 -0.028 0.000 0.828 66 A HN 1.295 nan 8.150 nan 0.000 0.476 67 M N -0.227 119.345 119.600 -0.046 0.000 2.134 67 M HA 0.064 4.544 4.480 -0.000 0.000 0.262 67 M C 2.326 178.538 176.300 -0.145 0.000 1.076 67 M CA 2.123 57.414 55.300 -0.014 0.000 1.143 67 M CB -1.434 31.200 32.600 0.057 0.000 1.346 67 M HN 0.585 nan 8.290 nan 0.000 0.421 68 R N 0.023 120.364 120.500 -0.265 0.000 2.096 68 R HA -0.242 4.098 4.340 -0.000 0.000 0.240 68 R C 1.897 177.702 176.300 -0.825 0.000 1.139 68 R CA 2.473 58.088 56.100 -0.808 0.000 0.952 68 R CB -0.697 29.381 30.300 -0.370 0.000 0.854 68 R HN 0.604 nan 8.270 nan 0.000 0.436 69 D N -0.196 119.984 120.400 -0.366 0.000 2.178 69 D HA -0.151 4.489 4.640 -0.000 0.000 0.202 69 D C 1.826 178.032 176.300 -0.156 0.000 0.974 69 D CA 0.888 54.752 54.000 -0.227 0.000 0.841 69 D CB -0.152 40.570 40.800 -0.129 0.000 0.953 69 D HN 0.208 nan 8.370 nan 0.000 0.478 70 Q N -0.120 119.600 119.800 -0.133 0.000 2.119 70 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 70 Q C 1.847 177.895 176.000 0.080 0.000 0.972 70 Q CA 1.272 57.067 55.803 -0.014 0.000 0.847 70 Q CB -0.416 28.332 28.738 0.017 0.000 0.903 70 Q HN 0.582 nan 8.270 nan 0.000 0.433 71 Y N -2.376 117.982 120.300 0.098 0.000 2.420 71 Y HA 0.216 4.766 4.550 -0.000 0.000 0.292 71 Y C 1.794 177.835 175.900 0.235 0.000 1.119 71 Y CA 0.558 58.739 58.100 0.134 0.000 1.229 71 Y CB -0.746 37.789 38.460 0.125 0.000 1.026 71 Y HN -0.022 nan 8.280 nan 0.000 0.554 72 M N 0.203 119.964 119.600 0.267 0.000 2.229 72 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 72 M C 2.387 178.877 176.300 0.317 0.000 1.063 72 M CA 1.579 57.076 55.300 0.329 0.000 1.114 72 M CB -0.213 32.363 32.600 -0.040 0.000 1.387 72 M HN 0.241 nan 8.290 nan 0.000 0.420 73 R N 0.005 120.606 120.500 0.169 0.000 2.062 73 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 73 R C 2.405 178.799 176.300 0.157 0.000 1.128 73 R CA 2.026 58.204 56.100 0.130 0.000 0.960 73 R CB -0.206 30.132 30.300 0.063 0.000 0.855 73 R HN 0.470 nan 8.270 nan 0.000 0.432 74 T N -2.121 112.529 114.554 0.160 0.000 2.857 74 T HA 0.045 4.395 4.350 -0.000 0.000 0.266 74 T C 1.181 175.936 174.700 0.092 0.000 1.048 74 T CA 0.552 62.721 62.100 0.114 0.000 1.139 74 T CB -0.487 68.441 68.868 0.100 0.000 0.874 74 T HN 0.242 nan 8.240 nan 0.000 0.455 75 G N 0.704 109.575 108.800 0.119 0.000 2.353 75 G HA2 0.243 4.203 3.960 -0.000 0.000 0.239 75 G HA3 0.243 4.203 3.960 -0.000 0.000 0.239 75 G C 0.289 175.098 174.900 -0.153 0.000 1.295 75 G CA -0.425 44.589 45.100 -0.144 0.000 0.884 75 G HN 0.556 nan 8.290 nan 0.000 0.537 76 E N 0.973 121.046 120.200 -0.211 0.000 2.364 76 E HA 0.199 4.549 4.350 -0.000 0.000 0.196 76 E C 1.178 177.686 176.600 -0.152 0.000 0.990 76 E CA 0.420 56.767 56.400 -0.088 0.000 0.886 76 E CB 0.716 30.421 29.700 0.007 0.000 0.866 76 E HN 0.563 nan 8.360 nan 0.000 0.493 77 G N 0.524 109.074 108.800 -0.417 0.000 2.746 77 G HA2 0.515 4.475 3.960 -0.000 0.000 0.297 77 G HA3 0.515 4.475 3.960 -0.000 0.000 0.297 77 G C -1.561 172.971 174.900 -0.613 0.000 1.426 77 G CA -0.722 44.193 45.100 -0.309 0.000 0.989 77 G HN -0.046 nan 8.290 nan 0.000 0.520 78 F N 0.899 120.861 119.950 0.019 0.000 2.493 78 F HA 0.504 5.031 4.527 -0.000 0.000 0.329 78 F C 0.270 176.058 175.800 -0.020 0.000 1.126 78 F CA -0.843 57.166 58.000 0.016 0.000 0.937 78 F CB 2.302 41.325 39.000 0.038 0.000 1.146 78 F HN 0.079 nan 8.300 nan 0.000 0.442 79 L N 3.530 124.790 121.223 0.061 0.000 2.265 79 L HA 0.358 4.698 4.340 -0.000 0.000 0.288 79 L C -0.795 176.090 176.870 0.025 0.000 1.058 79 L CA -0.448 54.373 54.840 -0.032 0.000 0.809 79 L CB 0.869 42.800 42.059 -0.213 0.000 1.179 79 L HN 0.690 nan 8.230 nan 0.000 0.429 80 C N 4.432 123.767 119.300 0.058 0.000 2.203 80 C HA 0.414 4.874 4.460 -0.000 0.000 0.325 80 C C 0.458 175.498 174.990 0.083 0.000 1.156 80 C CA -0.805 58.250 59.018 0.063 0.000 1.597 80 C CB 0.201 28.025 27.740 0.140 0.000 2.148 80 C HN 0.444 nan 8.230 nan 0.000 0.472 81 V N 5.353 125.266 119.914 -0.003 0.000 2.398 81 V HA 0.574 4.694 4.120 -0.000 0.000 0.286 81 V C -0.093 176.068 176.094 0.111 0.000 1.026 81 V CA -0.319 61.978 62.300 -0.004 0.000 0.868 81 V CB 0.589 32.367 31.823 -0.075 0.000 0.982 81 V HN 0.753 nan 8.190 nan 0.000 0.443 82 F N 2.588 122.597 119.950 0.097 0.000 2.594 82 F HA 0.990 5.517 4.527 -0.000 0.000 0.335 82 F C 0.017 175.889 175.800 0.121 0.000 1.058 82 F CA -1.364 56.721 58.000 0.140 0.000 0.981 82 F CB 1.671 40.827 39.000 0.261 0.000 1.289 82 F HN 0.527 nan 8.300 nan 0.000 0.490 83 A N 2.173 125.137 122.820 0.240 0.000 2.288 83 A HA 0.544 4.864 4.320 -0.000 0.000 0.320 83 A C 0.678 178.423 177.584 0.269 0.000 1.217 83 A CA -0.722 51.381 52.037 0.109 0.000 0.840 83 A CB 0.169 19.235 19.000 0.110 0.000 1.179 83 A HN 1.072 nan 8.150 nan 0.000 0.504 84 I N 0.719 121.372 120.570 0.138 0.000 2.916 84 I HA -0.100 4.070 4.170 -0.000 0.000 0.267 84 I C 1.184 177.392 176.117 0.151 0.000 1.263 84 I CA 1.533 62.970 61.300 0.227 0.000 1.471 84 I CB -0.257 37.814 38.000 0.118 0.000 1.089 84 I HN 0.588 nan 8.210 nan 0.000 0.468 85 N N 0.470 119.242 118.700 0.121 0.000 2.214 85 N HA 0.025 4.765 4.740 -0.000 0.000 0.214 85 N C -0.351 175.218 175.510 0.099 0.000 1.132 85 N CA -0.069 53.031 53.050 0.084 0.000 0.856 85 N CB -0.234 38.287 38.487 0.057 0.000 1.020 85 N HN 0.374 nan 8.380 nan 0.000 0.509 86 N N 0.295 119.083 118.700 0.147 0.000 2.609 86 N HA 0.160 4.900 4.740 -0.000 0.000 0.268 86 N C -0.261 175.358 175.510 0.182 0.000 1.106 86 N CA -0.024 53.118 53.050 0.153 0.000 0.823 86 N CB 1.387 39.973 38.487 0.165 0.000 1.263 86 N HN -0.097 nan 8.380 nan 0.000 0.533 87 T N 1.556 116.188 114.554 0.130 0.000 2.833 87 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 87 T C 1.722 176.525 174.700 0.171 0.000 1.054 87 T CA 1.108 63.285 62.100 0.128 0.000 1.135 87 T CB 0.263 69.179 68.868 0.079 0.000 0.869 87 T HN 0.461 nan 8.240 nan 0.000 0.466 88 K N 1.067 121.556 120.400 0.149 0.000 2.097 88 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 88 K C 2.611 179.318 176.600 0.179 0.000 1.050 88 K CA 1.527 57.900 56.287 0.144 0.000 0.938 88 K CB -0.153 32.419 32.500 0.119 0.000 0.718 88 K HN 0.432 nan 8.250 nan 0.000 0.442 89 S N -0.000 115.829 115.700 0.215 0.000 2.402 89 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 89 S C 1.848 176.625 174.600 0.295 0.000 1.021 89 S CA 0.617 58.977 58.200 0.267 0.000 0.974 89 S CB -0.522 62.849 63.200 0.285 0.000 0.800 89 S HN 0.399 nan 8.310 nan 0.000 0.484 90 F N 2.584 122.565 119.950 0.052 0.000 2.186 90 F HA 0.134 4.661 4.527 -0.000 0.000 0.299 90 F C 2.136 177.879 175.800 -0.096 0.000 1.090 90 F CA 1.395 59.245 58.000 -0.251 0.000 1.307 90 F CB -0.344 38.350 39.000 -0.510 0.000 1.019 90 F HN 0.240 nan 8.300 nan 0.000 0.489 91 E N -0.242 119.947 120.200 -0.018 0.000 2.107 91 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 91 E C 1.648 178.267 176.600 0.032 0.000 0.982 91 E CA 1.154 57.535 56.400 -0.032 0.000 0.809 91 E CB -0.192 29.558 29.700 0.083 0.000 0.756 91 E HN 0.361 nan 8.360 nan 0.000 0.459 92 D N 0.797 121.264 120.400 0.113 0.000 2.218 92 D HA -0.131 4.509 4.640 -0.000 0.000 0.204 92 D C 1.784 178.165 176.300 0.135 0.000 0.976 92 D CA 0.512 54.628 54.000 0.194 0.000 0.853 92 D CB -0.058 40.946 40.800 0.340 0.000 0.939 92 D HN 0.104 nan 8.370 nan 0.000 0.481 93 I N 1.945 122.587 120.570 0.120 0.000 2.145 93 I HA -0.284 3.886 4.170 -0.000 0.000 0.244 93 I C 2.348 178.525 176.117 0.101 0.000 1.075 93 I CA 1.493 62.900 61.300 0.178 0.000 1.332 93 I CB -1.288 36.723 38.000 0.018 0.000 1.033 93 I HN 0.336 nan 8.210 nan 0.000 0.410 94 H N -0.311 118.706 119.070 -0.090 0.000 2.491 94 H HA -0.141 4.415 4.556 -0.000 0.000 0.290 94 H C 1.968 177.197 175.328 -0.165 0.000 1.050 94 H CA 1.585 57.568 56.048 -0.108 0.000 1.309 94 H CB -0.911 28.751 29.762 -0.168 0.000 1.392 94 H HN 0.479 nan 8.280 nan 0.000 0.554 95 H N -0.246 118.395 119.070 -0.715 0.000 2.395 95 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 95 H C 1.653 176.739 175.328 -0.403 0.000 1.070 95 H CA 1.557 57.241 56.048 -0.607 0.000 1.356 95 H CB -0.066 29.298 29.762 -0.663 0.000 1.401 95 H HN 0.280 nan 8.280 nan 0.000 0.524 96 Y N 0.465 120.727 120.300 -0.063 0.000 2.200 96 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 96 Y C 2.757 178.581 175.900 -0.128 0.000 1.137 96 Y CA 1.282 59.349 58.100 -0.055 0.000 1.163 96 Y CB -0.143 38.317 38.460 0.000 0.000 0.988 96 Y HN 0.036 nan 8.280 nan 0.000 0.518 97 R N 0.392 120.884 120.500 -0.013 0.000 2.096 97 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 97 R C 1.887 178.073 176.300 -0.190 0.000 1.127 97 R CA 1.555 57.549 56.100 -0.177 0.000 0.968 97 R CB 0.006 30.059 30.300 -0.411 0.000 0.861 97 R HN 0.158 nan 8.270 nan 0.000 0.440 98 E N 0.108 120.223 120.200 -0.142 0.000 2.072 98 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 98 E C 1.985 178.519 176.600 -0.110 0.000 0.985 98 E CA 0.881 57.218 56.400 -0.105 0.000 0.801 98 E CB -0.462 29.209 29.700 -0.047 0.000 0.750 98 E HN 0.260 nan 8.360 nan 0.000 0.452 99 Q N 0.085 119.813 119.800 -0.121 0.000 2.084 99 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 99 Q C 2.415 178.321 176.000 -0.157 0.000 0.978 99 Q CA 1.140 56.866 55.803 -0.128 0.000 0.844 99 Q CB -0.421 28.238 28.738 -0.132 0.000 0.898 99 Q HN 0.457 nan 8.270 nan 0.000 0.426 100 I N -0.094 120.350 120.570 -0.210 0.000 2.315 100 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 100 I C 2.610 178.584 176.117 -0.238 0.000 1.117 100 I CA 1.335 62.432 61.300 -0.338 0.000 1.404 100 I CB -0.199 37.450 38.000 -0.585 0.000 1.071 100 I HN 0.138 nan 8.210 nan 0.000 0.419 101 K N -0.118 120.175 120.400 -0.178 0.000 2.148 101 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 101 K C 2.368 178.919 176.600 -0.081 0.000 1.050 101 K CA 1.115 57.334 56.287 -0.114 0.000 0.942 101 K CB -0.711 31.728 32.500 -0.102 0.000 0.724 101 K HN 0.337 nan 8.250 nan 0.000 0.446 102 R N 0.101 120.548 120.500 -0.087 0.000 2.062 102 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 102 R C 2.402 178.668 176.300 -0.057 0.000 1.136 102 R CA 1.804 57.865 56.100 -0.064 0.000 0.948 102 R CB -1.125 29.134 30.300 -0.069 0.000 0.845 102 R HN 0.393 nan 8.270 nan 0.000 0.430 103 V N 1.402 121.271 119.914 -0.075 0.000 2.358 103 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 103 V C 2.336 178.413 176.094 -0.029 0.000 1.047 103 V CA 1.825 64.091 62.300 -0.057 0.000 1.035 103 V CB -0.374 31.404 31.823 -0.076 0.000 0.658 103 V HN 0.355 nan 8.190 nan 0.000 0.452 104 K N -0.473 119.907 120.400 -0.034 0.000 2.418 104 K HA 0.005 4.325 4.320 -0.000 0.000 0.195 104 K C 0.691 177.297 176.600 0.010 0.000 1.035 104 K CA 0.460 56.750 56.287 0.004 0.000 1.003 104 K CB -0.550 31.955 32.500 0.008 0.000 0.793 104 K HN 0.532 nan 8.250 nan 0.000 0.494 105 D N 1.001 121.396 120.400 -0.007 0.000 2.735 105 D HA -0.165 4.475 4.640 -0.000 0.000 0.235 105 D C -1.152 175.156 176.300 0.013 0.000 1.175 105 D CA 0.662 54.661 54.000 -0.001 0.000 0.683 105 D CB -0.872 39.931 40.800 0.006 0.000 1.008 105 D HN 0.122 nan 8.370 nan 0.000 0.416 106 S N -0.345 115.360 115.700 0.008 0.000 2.537 106 S HA 0.374 4.844 4.470 -0.000 0.000 0.271 106 S C 0.372 174.982 174.600 0.017 0.000 1.148 106 S CA -0.671 57.547 58.200 0.030 0.000 0.868 106 S CB 1.572 64.811 63.200 0.065 0.000 1.115 106 S HN 0.037 nan 8.310 nan 0.000 0.461 107 E N 1.358 121.577 120.200 0.032 0.000 2.371 107 E HA 0.089 4.439 4.350 -0.000 0.000 0.194 107 E C -0.255 176.372 176.600 0.045 0.000 1.012 107 E CA 0.513 56.928 56.400 0.025 0.000 0.860 107 E CB 0.110 29.828 29.700 0.031 0.000 0.811 107 E HN 0.588 nan 8.360 nan 0.000 0.502 108 D N 0.404 120.855 120.400 0.086 0.000 2.943 108 D HA 0.111 4.751 4.640 -0.000 0.000 0.347 108 D C -1.064 175.319 176.300 0.138 0.000 1.305 108 D CA -0.304 53.784 54.000 0.147 0.000 0.870 108 D CB 0.217 41.140 40.800 0.205 0.000 1.081 108 D HN -0.291 nan 8.370 nan 0.000 0.492 109 V N 2.444 122.387 119.914 0.048 0.000 2.461 109 V HA 0.348 4.468 4.120 -0.000 0.000 0.275 109 V C -1.845 174.274 176.094 0.041 0.000 1.047 109 V CA -1.589 60.714 62.300 0.005 0.000 0.955 109 V CB 1.221 33.056 31.823 0.021 0.000 0.988 109 V HN 0.254 nan 8.190 nan 0.000 0.471 110 P HA 0.204 nan 4.420 nan 0.000 0.262 110 P C -0.465 176.923 177.300 0.147 0.000 1.199 110 P CA 0.676 63.809 63.100 0.055 0.000 0.763 110 P CB 0.211 31.909 31.700 -0.003 0.000 0.790 111 M N 2.059 121.736 119.600 0.129 0.000 2.520 111 M HA 0.441 4.921 4.480 -0.000 0.000 0.283 111 M C -1.212 175.158 176.300 0.116 0.000 1.237 111 M CA -0.953 54.435 55.300 0.148 0.000 0.885 111 M CB 2.813 35.497 32.600 0.140 0.000 1.727 111 M HN -0.124 nan 8.290 nan 0.000 0.468 112 V N 2.312 122.286 119.914 0.100 0.000 2.656 112 V HA 0.477 4.597 4.120 -0.000 0.000 0.307 112 V C -1.088 175.086 176.094 0.134 0.000 1.051 112 V CA -0.865 61.490 62.300 0.091 0.000 0.893 112 V CB 2.115 33.937 31.823 -0.001 0.000 0.999 112 V HN 0.680 nan 8.190 nan 0.000 0.426 113 L N 5.777 127.139 121.223 0.233 0.000 2.290 113 L HA 0.584 4.924 4.340 -0.000 0.000 0.284 113 L C -0.402 176.642 176.870 0.291 0.000 1.078 113 L CA 0.412 55.471 54.840 0.364 0.000 0.815 113 L CB 1.256 43.645 42.059 0.549 0.000 1.162 113 L HN 0.477 nan 8.230 nan 0.000 0.435 114 V N 4.933 124.947 119.914 0.167 0.000 2.378 114 V HA 0.557 4.677 4.120 -0.000 0.000 0.288 114 V C 0.601 176.448 176.094 -0.411 0.000 1.016 114 V CA -0.467 61.765 62.300 -0.113 0.000 0.840 114 V CB 1.267 32.981 31.823 -0.182 0.000 0.994 114 V HN 0.899 nan 8.190 nan 0.000 0.431 115 G N 3.149 111.631 108.800 -0.529 0.000 2.571 115 G HA2 0.391 4.351 3.960 -0.000 0.000 0.327 115 G HA3 0.391 4.351 3.960 -0.000 0.000 0.327 115 G C -0.351 174.252 174.900 -0.495 0.000 1.008 115 G CA -0.295 44.226 45.100 -0.964 0.000 1.136 115 G HN 0.607 nan 8.290 nan 0.000 0.444 116 N N 1.158 119.589 118.700 -0.449 0.000 2.476 116 N HA 0.349 5.089 4.740 -0.000 0.000 0.276 116 N C 0.643 176.070 175.510 -0.137 0.000 1.204 116 N CA -0.601 52.312 53.050 -0.228 0.000 0.974 116 N CB 0.653 39.040 38.487 -0.166 0.000 1.204 116 N HN 0.455 nan 8.380 nan 0.000 0.543 117 K N -0.312 120.036 120.400 -0.086 0.000 3.251 117 K HA -0.173 4.147 4.320 -0.000 0.000 0.282 117 K C 0.664 177.231 176.600 -0.055 0.000 1.201 117 K CA 0.784 57.042 56.287 -0.048 0.000 0.827 117 K CB -2.644 29.851 32.500 -0.008 0.000 1.286 117 K HN 0.708 nan 8.250 nan 0.000 0.503 118 C N -0.528 118.726 119.300 -0.077 0.000 2.485 118 C HA -0.015 4.445 4.460 -0.000 0.000 0.283 118 C C 1.856 176.811 174.990 -0.059 0.000 1.478 118 C CA 0.598 59.578 59.018 -0.063 0.000 1.741 118 C CB -0.623 27.069 27.740 -0.079 0.000 1.675 118 C HN 0.555 nan 8.230 nan 0.000 0.573 119 D N 0.691 121.048 120.400 -0.071 0.000 2.346 119 D HA 0.042 4.682 4.640 -0.000 0.000 0.206 119 D C 0.712 176.978 176.300 -0.057 0.000 1.001 119 D CA 0.181 54.135 54.000 -0.077 0.000 0.871 119 D CB -0.123 40.606 40.800 -0.117 0.000 0.943 119 D HN 0.522 nan 8.370 nan 0.000 0.518 120 L N 1.620 122.819 121.223 -0.041 0.000 2.350 120 L HA 0.226 4.566 4.340 -0.000 0.000 0.275 120 L C -1.392 175.470 176.870 -0.013 0.000 1.099 120 L CA -1.631 53.195 54.840 -0.023 0.000 0.808 120 L CB 1.442 43.496 42.059 -0.007 0.000 1.149 120 L HN -0.184 nan 8.230 nan 0.000 0.442 121 P HA 0.040 nan 4.420 nan 0.000 0.255 121 P C 0.721 178.022 177.300 0.002 0.000 1.248 121 P CA 0.172 63.269 63.100 -0.005 0.000 0.807 121 P CB 0.355 32.051 31.700 -0.007 0.000 1.150 122 S N -0.114 115.590 115.700 0.007 0.000 2.660 122 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 122 S C 1.054 175.665 174.600 0.018 0.000 0.966 122 S CA -0.304 57.905 58.200 0.014 0.000 0.940 122 S CB -0.787 62.426 63.200 0.021 0.000 0.773 122 S HN 0.219 nan 8.310 nan 0.000 0.535 123 R N 2.735 123.244 120.500 0.014 0.000 2.501 123 R HA -0.048 4.292 4.340 -0.000 0.000 0.319 123 R C 1.105 177.412 176.300 0.010 0.000 0.913 123 R CA 1.179 57.289 56.100 0.018 0.000 1.104 123 R CB 0.151 30.458 30.300 0.012 0.000 0.901 123 R HN 0.387 nan 8.270 nan 0.000 0.407 124 T N -0.135 114.428 114.554 0.016 0.000 2.971 124 T HA 0.142 4.492 4.350 -0.000 0.000 0.252 124 T C 0.314 174.989 174.700 -0.041 0.000 1.022 124 T CA -0.231 61.868 62.100 -0.002 0.000 0.980 124 T CB 0.579 69.457 68.868 0.016 0.000 1.044 124 T HN 0.193 nan 8.240 nan 0.000 0.501 125 V N 3.288 123.173 119.914 -0.048 0.000 2.370 125 V HA 0.425 4.545 4.120 -0.000 0.000 0.283 125 V C -0.680 175.329 176.094 -0.143 0.000 1.023 125 V CA -1.153 61.038 62.300 -0.182 0.000 0.857 125 V CB 1.312 32.974 31.823 -0.268 0.000 0.985 125 V HN 0.342 nan 8.190 nan 0.000 0.443 126 D N 2.884 123.163 120.400 -0.201 0.000 2.341 126 D HA 0.195 4.835 4.640 -0.000 0.000 0.245 126 D C 1.291 177.502 176.300 -0.148 0.000 1.106 126 D CA -0.060 53.862 54.000 -0.130 0.000 0.905 126 D CB 1.835 42.565 40.800 -0.118 0.000 1.202 126 D HN 0.499 nan 8.370 nan 0.000 0.426 127 T N 1.180 115.705 114.554 -0.048 0.000 2.788 127 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 127 T C 1.723 176.350 174.700 -0.122 0.000 1.044 127 T CA 1.188 63.291 62.100 0.005 0.000 1.139 127 T CB 0.072 69.009 68.868 0.114 0.000 0.867 127 T HN 0.340 nan 8.240 nan 0.000 0.454 128 K N 0.610 120.945 120.400 -0.107 0.000 2.148 128 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 128 K C 2.455 178.955 176.600 -0.167 0.000 1.050 128 K CA 0.937 57.157 56.287 -0.111 0.000 0.942 128 K CB 0.039 32.496 32.500 -0.071 0.000 0.724 128 K HN 0.391 nan 8.250 nan 0.000 0.446 129 Q N -0.418 119.247 119.800 -0.224 0.000 2.050 129 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 129 Q C 2.140 178.006 176.000 -0.224 0.000 0.980 129 Q CA 1.597 57.256 55.803 -0.240 0.000 0.840 129 Q CB -0.152 28.334 28.738 -0.420 0.000 0.898 129 Q HN 0.373 nan 8.270 nan 0.000 0.424 130 A N 0.929 123.477 122.820 -0.455 0.000 1.898 130 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 130 A C 1.994 179.200 177.584 -0.629 0.000 1.181 130 A CA 1.385 53.112 52.037 -0.516 0.000 0.620 130 A CB -0.505 17.978 19.000 -0.863 0.000 0.819 130 A HN 0.328 nan 8.150 nan 0.000 0.442 131 Q N -0.454 118.984 119.800 -0.602 0.000 2.096 131 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 131 Q C 1.526 177.431 176.000 -0.160 0.000 0.982 131 Q CA 1.626 57.260 55.803 -0.282 0.000 0.850 131 Q CB -0.234 28.446 28.738 -0.096 0.000 0.901 131 Q HN 0.608 nan 8.270 nan 0.000 0.422 132 D N 0.392 120.697 120.400 -0.158 0.000 2.117 132 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 132 D C 1.834 178.029 176.300 -0.175 0.000 0.987 132 D CA 0.691 54.617 54.000 -0.124 0.000 0.829 132 D CB -0.200 40.538 40.800 -0.104 0.000 0.961 132 D HN 0.095 nan 8.370 nan 0.000 0.460 133 L N 1.096 122.188 121.223 -0.218 0.000 1.994 133 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 133 L C 2.198 178.753 176.870 -0.526 0.000 1.071 133 L CA 1.955 56.545 54.840 -0.416 0.000 0.745 133 L CB -0.969 40.868 42.059 -0.369 0.000 0.892 133 L HN -0.009 nan 8.230 nan 0.000 0.431 134 A N -0.474 122.194 122.820 -0.253 0.000 1.892 134 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 134 A C 2.550 180.131 177.584 -0.005 0.000 1.188 134 A CA 2.157 54.173 52.037 -0.035 0.000 0.631 134 A CB -0.771 18.310 19.000 0.134 0.000 0.822 134 A HN 0.516 nan 8.150 nan 0.000 0.447 135 R N 0.111 120.587 120.500 -0.040 0.000 2.105 135 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 135 R C 2.508 178.803 176.300 -0.008 0.000 1.135 135 R CA 2.013 58.109 56.100 -0.006 0.000 0.967 135 R CB -0.290 29.998 30.300 -0.019 0.000 0.861 135 R HN 0.711 nan 8.270 nan 0.000 0.442 136 S N -0.778 114.871 115.700 -0.084 0.000 2.402 136 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 136 S C 1.601 176.266 174.600 0.108 0.000 1.021 136 S CA 0.693 58.865 58.200 -0.046 0.000 0.974 136 S CB -0.321 62.796 63.200 -0.138 0.000 0.800 136 S HN 0.360 nan 8.310 nan 0.000 0.484 137 Y N 2.044 122.355 120.300 0.018 0.000 2.519 137 Y HA 0.349 4.899 4.550 -0.000 0.000 0.287 137 Y C 2.132 178.058 175.900 0.043 0.000 1.128 137 Y CA -0.739 57.378 58.100 0.029 0.000 1.282 137 Y CB -1.001 37.482 38.460 0.038 0.000 1.027 137 Y HN 0.455 nan 8.280 nan 0.000 0.551 138 G N 1.353 110.271 108.800 0.197 0.000 2.176 138 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 138 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 138 G C 0.185 175.172 174.900 0.146 0.000 1.024 138 G CA 0.512 45.695 45.100 0.137 0.000 0.755 138 G HN 0.493 nan 8.290 nan 0.000 0.507 139 I N -3.202 117.477 120.570 0.182 0.000 2.846 139 I HA 0.848 5.018 4.170 -0.000 0.000 0.307 139 I C -2.421 173.800 176.117 0.175 0.000 1.053 139 I CA -3.404 58.003 61.300 0.178 0.000 1.050 139 I CB 1.872 40.000 38.000 0.213 0.000 1.239 139 I HN -0.141 nan 8.210 nan 0.000 0.439 140 P HA 0.197 nan 4.420 nan 0.000 0.272 140 P C -1.327 176.113 177.300 0.234 0.000 1.223 140 P CA 0.172 63.364 63.100 0.153 0.000 0.784 140 P CB 0.295 32.048 31.700 0.089 0.000 0.923 141 F N 3.273 123.263 119.950 0.067 0.000 2.507 141 F HA 0.633 5.160 4.527 -0.000 0.000 0.325 141 F C -1.165 174.657 175.800 0.036 0.000 1.116 141 F CA -0.984 57.062 58.000 0.077 0.000 0.930 141 F CB 0.791 39.852 39.000 0.101 0.000 1.146 141 F HN 0.113 nan 8.300 nan 0.000 0.447 142 I N 4.909 125.016 120.570 -0.771 0.000 2.619 142 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 142 I C -0.947 174.611 176.117 -0.932 0.000 1.100 142 I CA -0.855 60.009 61.300 -0.726 0.000 1.043 142 I CB 2.242 40.035 38.000 -0.345 0.000 1.239 142 I HN 0.579 nan 8.210 nan 0.000 0.420 143 E N 5.229 124.989 120.200 -0.733 0.000 2.167 143 E HA 0.417 4.767 4.350 -0.000 0.000 0.284 143 E C -0.856 175.570 176.600 -0.290 0.000 1.016 143 E CA -0.325 55.802 56.400 -0.455 0.000 0.817 143 E CB 1.156 30.696 29.700 -0.267 0.000 1.080 143 E HN 0.692 nan 8.360 nan 0.000 0.397 144 T N 0.835 115.237 114.554 -0.253 0.000 2.930 144 T HA 0.556 4.906 4.350 -0.000 0.000 0.290 144 T C -0.532 174.081 174.700 -0.145 0.000 1.052 144 T CA -0.934 61.053 62.100 -0.188 0.000 1.017 144 T CB 1.772 70.528 68.868 -0.187 0.000 1.137 144 T HN 0.235 nan 8.240 nan 0.000 0.511 145 S N -0.340 115.289 115.700 -0.120 0.000 2.668 145 S HA 0.589 5.059 4.470 -0.000 0.000 0.277 145 S C 0.897 175.442 174.600 -0.091 0.000 1.170 145 S CA -0.192 57.943 58.200 -0.108 0.000 0.994 145 S CB 0.911 64.034 63.200 -0.129 0.000 1.051 145 S HN 1.199 nan 8.310 nan 0.000 0.484 146 A N 4.450 127.246 122.820 -0.039 0.000 2.168 146 A HA 0.089 4.409 4.320 -0.000 0.000 0.215 146 A C 1.846 179.412 177.584 -0.030 0.000 1.152 146 A CA 1.213 53.280 52.037 0.050 0.000 0.716 146 A CB -0.227 18.888 19.000 0.192 0.000 0.794 146 A HN 0.783 nan 8.150 nan 0.000 0.465 147 K N -0.743 119.451 120.400 -0.343 0.000 2.141 147 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 147 K C 2.031 178.413 176.600 -0.363 0.000 1.045 147 K CA 1.445 57.286 56.287 -0.743 0.000 0.971 147 K CB -0.001 31.924 32.500 -0.959 0.000 0.795 147 K HN 0.501 nan 8.250 nan 0.000 0.459 148 T N -2.140 112.265 114.554 -0.248 0.000 3.065 148 T HA 0.163 4.513 4.350 -0.000 0.000 0.252 148 T C 0.688 175.319 174.700 -0.115 0.000 1.099 148 T CA 0.058 62.062 62.100 -0.160 0.000 1.063 148 T CB 0.030 68.817 68.868 -0.135 0.000 0.948 148 T HN 0.309 nan 8.240 nan 0.000 0.506 149 R N 0.027 120.462 120.500 -0.109 0.000 3.840 149 R HA -0.150 4.190 4.340 -0.000 0.000 0.464 149 R C 0.245 176.493 176.300 -0.086 0.000 0.986 149 R CA 0.876 56.929 56.100 -0.079 0.000 1.305 149 R CB -1.922 28.340 30.300 -0.063 0.000 1.950 149 R HN 0.706 nan 8.270 nan 0.000 0.526 150 Q N 0.834 120.576 119.800 -0.097 0.000 2.247 150 Q HA 0.129 4.469 4.340 -0.000 0.000 0.288 150 Q C 1.193 177.125 176.000 -0.115 0.000 1.079 150 Q CA 1.521 57.264 55.803 -0.100 0.000 0.932 150 Q CB 0.365 29.042 28.738 -0.100 0.000 1.133 150 Q HN 0.420 nan 8.270 nan 0.000 0.377 151 G N 2.583 111.310 108.800 -0.121 0.000 2.184 151 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 151 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 151 G C 0.559 175.376 174.900 -0.139 0.000 0.975 151 G CA 0.330 45.344 45.100 -0.144 0.000 0.642 151 G HN 0.557 nan 8.290 nan 0.000 0.536 152 V N 0.837 120.689 119.914 -0.103 0.000 2.244 152 V HA -0.121 3.999 4.120 -0.000 0.000 0.244 152 V C 2.595 178.697 176.094 0.012 0.000 1.042 152 V CA 2.568 64.851 62.300 -0.028 0.000 1.006 152 V CB -0.490 31.333 31.823 0.000 0.000 0.641 152 V HN 0.376 nan 8.190 nan 0.000 0.446 153 D N -0.059 120.248 120.400 -0.155 0.000 2.133 153 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 153 D C 1.946 177.902 176.300 -0.574 0.000 0.997 153 D CA 1.689 55.406 54.000 -0.472 0.000 0.840 153 D CB -0.399 39.978 40.800 -0.706 0.000 0.947 153 D HN 0.444 nan 8.370 nan 0.000 0.452 154 D N 0.211 120.407 120.400 -0.340 0.000 2.144 154 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 154 D C 1.931 178.164 176.300 -0.112 0.000 0.984 154 D CA 1.379 55.261 54.000 -0.197 0.000 0.834 154 D CB -0.123 40.591 40.800 -0.144 0.000 0.955 154 D HN 0.103 nan 8.370 nan 0.000 0.465 155 A N -0.693 122.037 122.820 -0.150 0.000 1.898 155 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 155 A C 2.151 179.602 177.584 -0.223 0.000 1.181 155 A CA 0.986 52.889 52.037 -0.223 0.000 0.620 155 A CB -0.982 17.808 19.000 -0.350 0.000 0.819 155 A HN 0.268 nan 8.150 nan 0.000 0.442 156 F N -1.751 118.169 119.950 -0.051 0.000 2.163 156 F HA -0.078 4.449 4.527 -0.000 0.000 0.297 156 F C 2.273 178.156 175.800 0.138 0.000 1.094 156 F CA 1.200 59.219 58.000 0.032 0.000 1.290 156 F CB -0.606 38.422 39.000 0.047 0.000 1.017 156 F HN 0.230 nan 8.300 nan 0.000 0.483 157 Y N 0.258 120.627 120.300 0.114 0.000 2.200 157 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 157 Y C 2.702 178.586 175.900 -0.026 0.000 1.137 157 Y CA 1.179 59.294 58.100 0.024 0.000 1.163 157 Y CB -1.741 36.730 38.460 0.018 0.000 0.988 157 Y HN -0.007 nan 8.280 nan 0.000 0.518 158 T N 0.726 115.368 114.554 0.146 0.000 2.788 158 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 158 T C 2.065 176.776 174.700 0.018 0.000 1.044 158 T CA 1.249 63.381 62.100 0.053 0.000 1.139 158 T CB -0.632 68.245 68.868 0.015 0.000 0.867 158 T HN 0.131 nan 8.240 nan 0.000 0.454 159 L N 1.306 122.532 121.223 0.005 0.000 2.017 159 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 159 L C 2.485 179.320 176.870 -0.058 0.000 1.073 159 L CA 1.478 56.307 54.840 -0.019 0.000 0.745 159 L CB -0.869 41.168 42.059 -0.037 0.000 0.894 159 L HN 0.068 nan 8.230 nan 0.000 0.432 160 V N 0.057 119.912 119.914 -0.100 0.000 2.324 160 V HA -0.334 3.786 4.120 -0.000 0.000 0.250 160 V C 2.743 178.674 176.094 -0.272 0.000 1.060 160 V CA 2.139 64.238 62.300 -0.335 0.000 1.042 160 V CB -0.710 30.846 31.823 -0.446 0.000 0.650 160 V HN 0.471 nan 8.190 nan 0.000 0.450 161 R N -0.545 119.883 120.500 -0.120 0.000 2.115 161 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 161 R C 2.292 178.589 176.300 -0.005 0.000 1.111 161 R CA 1.025 57.093 56.100 -0.054 0.000 0.976 161 R CB -0.235 30.059 30.300 -0.010 0.000 0.870 161 R HN 0.525 nan 8.270 nan 0.000 0.445 162 E N 0.872 121.075 120.200 0.005 0.000 2.106 162 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 162 E C 2.060 178.704 176.600 0.075 0.000 0.984 162 E CA 0.967 57.397 56.400 0.049 0.000 0.806 162 E CB -0.109 29.622 29.700 0.051 0.000 0.750 162 E HN 0.376 nan 8.360 nan 0.000 0.458 163 I N 0.694 121.281 120.570 0.029 0.000 2.179 163 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 163 I C 2.598 178.809 176.117 0.157 0.000 1.088 163 I CA 1.117 62.462 61.300 0.076 0.000 1.357 163 I CB -0.216 37.825 38.000 0.069 0.000 1.051 163 I HN 0.001 nan 8.210 nan 0.000 0.409 164 R N 0.827 121.387 120.500 0.100 0.000 2.073 164 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 164 R C 2.349 178.720 176.300 0.118 0.000 1.134 164 R CA 1.241 57.418 56.100 0.128 0.000 0.952 164 R CB -0.235 30.109 30.300 0.073 0.000 0.850 164 R HN 0.327 nan 8.270 nan 0.000 0.433 165 K N -0.386 120.075 120.400 0.101 0.000 2.063 165 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 165 K C 2.126 178.788 176.600 0.105 0.000 1.048 165 K CA 1.273 57.614 56.287 0.089 0.000 0.928 165 K CB -0.362 32.186 32.500 0.081 0.000 0.713 165 K HN 0.361 nan 8.250 nan 0.000 0.442 166 H N 2.302 121.405 119.070 0.055 0.000 2.274 166 H HA -0.115 4.441 4.556 -0.000 0.000 0.296 166 H C 0.769 176.133 175.328 0.060 0.000 1.061 166 H CA 1.814 57.898 56.048 0.059 0.000 1.226 166 H CB 0.017 29.822 29.762 0.071 0.000 1.370 166 H HN 0.136 nan 8.280 nan 0.000 0.507 167 K N 0.000 120.562 120.400 0.269 0.000 2.780 167 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 167 K CA 0.000 56.391 56.287 0.173 0.000 0.838 167 K CB 0.000 32.629 32.500 0.216 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543