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 2beb_1_A DATA FIRST_RESID 6 DATA SEQUENCE DLVDAEGNLV ETGGTYYLLP HIWAHGGGIE TAKTGNEPcP LTVVRSPNEV DATA SEQUENCE SKGEPIRISS QFLSLFIPRG SLVALGFANP PScAASPWWT VVDSPQGPAV DATA SEQUENCE KLSQQKLPEK DILVFKFEKV SHSNIHVYKL LYcQHDXXXV KcDQYIGIHR DATA SEQUENCE DRNGNRRLVV TEENPLELVL LKA 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.271 176.300 -0.048 0.000 2.045 6 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 6 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 7 L N 0.420 121.575 121.223 -0.114 0.000 2.483 7 L HA 0.374 4.714 4.340 -0.001 0.000 0.277 7 L C -0.163 176.579 176.870 -0.213 0.000 1.248 7 L CA 0.176 54.867 54.840 -0.248 0.000 0.825 7 L CB 0.428 42.225 42.059 -0.436 0.000 1.096 7 L HN 0.152 nan 8.230 nan 0.000 0.512 8 V N 0.064 119.876 119.914 -0.170 0.000 2.851 8 V HA 0.213 4.332 4.120 -0.001 0.000 0.307 8 V C -0.911 175.084 176.094 -0.165 0.000 1.129 8 V CA -1.031 61.127 62.300 -0.237 0.000 0.932 8 V CB 2.162 33.679 31.823 -0.510 0.000 1.024 8 V HN 0.860 nan 8.190 nan 0.000 0.426 9 D N 3.234 123.532 120.400 -0.171 0.000 2.423 9 D HA 0.497 5.136 4.640 -0.001 0.000 0.255 9 D C 1.330 177.626 176.300 -0.007 0.000 1.174 9 D CA 0.056 54.021 54.000 -0.059 0.000 1.008 9 D CB 1.274 42.109 40.800 0.058 0.000 1.101 9 D HN 0.582 nan 8.370 nan 0.000 0.516 10 A N 0.042 122.899 122.820 0.061 0.000 1.997 10 A HA -0.267 4.053 4.320 -0.001 0.000 0.221 10 A C 1.466 179.099 177.584 0.083 0.000 1.172 10 A CA 1.729 53.818 52.037 0.087 0.000 0.645 10 A CB -0.887 18.172 19.000 0.099 0.000 0.813 10 A HN 0.711 nan 8.150 nan 0.000 0.454 11 E N -1.234 118.997 120.200 0.051 0.000 2.370 11 E HA 0.372 4.721 4.350 -0.001 0.000 0.194 11 E C 0.969 177.573 176.600 0.007 0.000 1.057 11 E CA 0.132 56.557 56.400 0.040 0.000 1.011 11 E CB -0.329 29.390 29.700 0.032 0.000 1.132 11 E HN 0.686 nan 8.360 nan 0.000 0.450 12 G N 1.408 110.190 108.800 -0.030 0.000 2.186 12 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.266 12 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.266 12 G C 0.069 174.855 174.900 -0.190 0.000 0.982 12 G CA 0.308 45.319 45.100 -0.149 0.000 0.670 12 G HN 0.281 nan 8.290 nan 0.000 0.533 13 N N -0.370 118.246 118.700 -0.140 0.000 2.515 13 N HA 0.583 5.322 4.740 -0.001 0.000 0.279 13 N C 0.651 176.041 175.510 -0.200 0.000 1.164 13 N CA -0.571 52.396 53.050 -0.137 0.000 0.982 13 N CB 0.733 39.181 38.487 -0.066 0.000 1.170 13 N HN 0.211 nan 8.380 nan 0.000 0.474 14 L N 1.435 122.497 121.223 -0.269 0.000 2.455 14 L HA 0.135 4.475 4.340 -0.001 0.000 0.272 14 L C -0.101 176.615 176.870 -0.257 0.000 1.174 14 L CA -0.501 54.114 54.840 -0.375 0.000 0.869 14 L CB 0.408 42.018 42.059 -0.748 0.000 1.130 14 L HN 0.191 nan 8.230 nan 0.000 0.474 15 V N 3.760 123.529 119.914 -0.241 0.000 2.740 15 V HA 0.052 4.172 4.120 -0.001 0.000 0.303 15 V C 0.206 176.312 176.094 0.020 0.000 1.054 15 V CA -0.133 62.049 62.300 -0.197 0.000 1.106 15 V CB 0.997 32.540 31.823 -0.466 0.000 0.957 15 V HN 0.734 nan 8.190 nan 0.000 0.486 16 E N 1.188 121.521 120.200 0.223 0.000 2.234 16 E HA 0.289 4.639 4.350 -0.001 0.000 0.266 16 E C 0.548 177.301 176.600 0.254 0.000 0.877 16 E CA -0.193 56.380 56.400 0.288 0.000 0.758 16 E CB 1.849 31.722 29.700 0.288 0.000 1.170 16 E HN 0.856 nan 8.360 nan 0.000 0.415 17 T N -0.777 113.884 114.554 0.178 0.000 3.051 17 T HA -0.051 4.299 4.350 -0.001 0.000 0.269 17 T C 1.455 176.233 174.700 0.130 0.000 1.127 17 T CA 0.578 62.765 62.100 0.145 0.000 1.107 17 T CB -0.024 68.907 68.868 0.105 0.000 0.898 17 T HN 0.521 nan 8.240 nan 0.000 0.517 18 G N 0.351 109.221 108.800 0.116 0.000 3.262 18 G HA2 0.530 4.489 3.960 -0.001 0.000 0.228 18 G HA3 0.530 4.489 3.960 -0.001 0.000 0.228 18 G C 0.414 175.335 174.900 0.036 0.000 1.197 18 G CA -0.121 45.020 45.100 0.069 0.000 0.819 18 G HN 0.803 nan 8.290 nan 0.000 0.531 19 G N -0.863 107.967 108.800 0.050 0.000 2.766 19 G HA2 0.619 4.578 3.960 -0.001 0.000 0.288 19 G HA3 0.619 4.578 3.960 -0.001 0.000 0.288 19 G C -0.791 174.029 174.900 -0.133 0.000 1.408 19 G CA -0.133 44.904 45.100 -0.105 0.000 0.852 19 G HN 0.450 nan 8.290 nan 0.000 0.487 20 T N -2.246 112.079 114.554 -0.382 0.000 2.887 20 T HA 0.784 5.133 4.350 -0.001 0.000 0.288 20 T C -1.226 173.088 174.700 -0.644 0.000 1.021 20 T CA -0.606 61.314 62.100 -0.301 0.000 1.000 20 T CB 1.804 70.525 68.868 -0.246 0.000 1.034 20 T HN 0.463 nan 8.240 nan 0.000 0.467 21 Y N -0.837 119.302 120.300 -0.268 0.000 2.669 21 Y HA 0.591 5.140 4.550 -0.001 0.000 0.335 21 Y C -0.960 174.750 175.900 -0.317 0.000 1.116 21 Y CA -1.721 56.195 58.100 -0.306 0.000 1.081 21 Y CB 1.660 40.028 38.460 -0.154 0.000 1.297 21 Y HN 0.715 nan 8.280 nan 0.000 0.484 22 Y N 1.228 121.655 120.300 0.211 0.000 2.328 22 Y HA 0.481 5.030 4.550 -0.000 0.000 0.336 22 Y C -0.533 175.460 175.900 0.156 0.000 0.960 22 Y CA -0.896 57.300 58.100 0.160 0.000 1.134 22 Y CB 1.223 39.755 38.460 0.119 0.000 1.166 22 Y HN 0.203 nan 8.280 nan 0.000 0.464 23 L N 6.414 127.829 121.223 0.320 0.000 2.328 23 L HA 0.314 4.654 4.340 -0.001 0.000 0.280 23 L C -0.590 176.410 176.870 0.217 0.000 1.111 23 L CA -0.050 54.933 54.840 0.238 0.000 0.909 23 L CB -0.311 41.898 42.059 0.250 0.000 1.277 23 L HN 0.509 nan 8.230 nan 0.000 0.433 24 L N 3.858 125.194 121.223 0.189 0.000 2.400 24 L HA 0.633 4.972 4.340 -0.001 0.000 0.264 24 L C -2.304 174.648 176.870 0.137 0.000 1.061 24 L CA -2.082 52.850 54.840 0.154 0.000 0.799 24 L CB 0.712 42.856 42.059 0.142 0.000 1.240 24 L HN 0.242 nan 8.230 nan 0.000 0.461 25 P HA 0.168 nan 4.420 nan 0.000 0.282 25 P C -0.072 177.330 177.300 0.171 0.000 1.259 25 P CA -0.447 62.734 63.100 0.135 0.000 0.826 25 P CB 0.803 32.590 31.700 0.146 0.000 1.064 26 H N 1.428 120.517 119.070 0.031 0.000 2.319 26 H HA -0.009 4.547 4.556 -0.001 0.000 0.299 26 H C 0.087 175.460 175.328 0.075 0.000 1.092 26 H CA 0.822 56.881 56.048 0.018 0.000 1.302 26 H CB 0.073 29.820 29.762 -0.026 0.000 1.373 26 H HN 0.236 nan 8.280 nan 0.000 0.497 27 I N -0.205 120.481 120.570 0.192 0.000 2.354 27 I HA 0.072 4.242 4.170 -0.001 0.000 0.292 27 I C 0.354 176.581 176.117 0.182 0.000 0.989 27 I CA -0.278 61.113 61.300 0.152 0.000 1.188 27 I CB 1.166 39.305 38.000 0.232 0.000 1.342 27 I HN 0.335 nan 8.210 nan 0.000 0.457 28 W N 4.885 126.245 121.300 0.100 0.000 3.043 28 W HA 0.605 5.265 4.660 -0.001 0.000 0.435 28 W C 0.705 177.247 176.519 0.038 0.000 0.851 28 W CA 0.075 57.466 57.345 0.078 0.000 2.031 28 W CB -0.428 29.065 29.460 0.056 0.000 0.919 28 W HN 0.815 nan 8.180 nan 0.000 0.796 29 A N -1.579 121.248 122.820 0.013 0.000 2.226 29 A HA 0.143 4.463 4.320 -0.001 0.000 0.207 29 A C 1.735 179.249 177.584 -0.117 0.000 1.293 29 A CA 0.885 52.873 52.037 -0.082 0.000 0.968 29 A CB -0.525 18.379 19.000 -0.160 0.000 1.044 29 A HN 0.546 nan 8.150 nan 0.000 0.493 30 H N 0.288 119.371 119.070 0.021 0.000 2.462 30 H HA 0.226 4.782 4.556 -0.001 0.000 0.292 30 H C 1.266 176.611 175.328 0.029 0.000 1.049 30 H CA 1.460 57.524 56.048 0.027 0.000 1.334 30 H CB 0.375 30.162 29.762 0.041 0.000 1.404 30 H HN 0.613 nan 8.280 nan 0.000 0.544 31 G N -1.559 107.321 108.800 0.133 0.000 2.350 31 G HA2 0.212 4.171 3.960 -0.001 0.000 0.282 31 G HA3 0.212 4.171 3.960 -0.001 0.000 0.282 31 G C 0.046 174.992 174.900 0.078 0.000 1.314 31 G CA -0.350 44.802 45.100 0.087 0.000 0.915 31 G HN 0.454 nan 8.290 nan 0.000 0.499 32 G N -0.914 107.922 108.800 0.061 0.000 3.022 32 G HA2 0.749 4.708 3.960 -0.001 0.000 0.157 32 G HA3 0.749 4.708 3.960 -0.001 0.000 0.157 32 G C 0.796 175.739 174.900 0.072 0.000 1.468 32 G CA 0.628 45.758 45.100 0.050 0.000 1.058 32 G HN 1.632 nan 8.290 nan 0.000 0.581 33 G N -1.309 107.529 108.800 0.064 0.000 2.537 33 G HA2 0.454 4.414 3.960 -0.001 0.000 0.297 33 G HA3 0.454 4.414 3.960 -0.001 0.000 0.297 33 G C -0.385 174.603 174.900 0.147 0.000 1.310 33 G CA -0.649 44.520 45.100 0.115 0.000 1.027 33 G HN 0.332 nan 8.290 nan 0.000 0.505 34 I N 1.124 121.830 120.570 0.226 0.000 2.337 34 I HA 0.280 4.449 4.170 -0.001 0.000 0.291 34 I C 0.468 176.786 176.117 0.334 0.000 1.046 34 I CA 0.182 61.633 61.300 0.253 0.000 1.324 34 I CB 0.336 38.531 38.000 0.325 0.000 1.409 34 I HN 0.571 nan 8.210 nan 0.000 0.494 35 E N 3.772 124.088 120.200 0.194 0.000 2.586 35 E HA 0.589 4.938 4.350 -0.001 0.000 0.232 35 E C -0.335 176.270 176.600 0.009 0.000 0.854 35 E CA -0.667 55.785 56.400 0.087 0.000 0.938 35 E CB 1.723 31.430 29.700 0.011 0.000 1.518 35 E HN 0.619 nan 8.360 nan 0.000 0.400 36 T N -1.736 112.738 114.554 -0.134 0.000 2.893 36 T HA 0.833 5.182 4.350 -0.001 0.000 0.291 36 T C -0.824 173.822 174.700 -0.090 0.000 1.028 36 T CA -0.874 61.139 62.100 -0.145 0.000 0.995 36 T CB 1.725 70.431 68.868 -0.271 0.000 1.051 36 T HN 0.533 nan 8.240 nan 0.000 0.470 37 A N 1.562 124.344 122.820 -0.064 0.000 2.572 37 A HA 0.756 5.076 4.320 -0.001 0.000 0.295 37 A C -0.907 176.657 177.584 -0.034 0.000 1.072 37 A CA -1.060 50.951 52.037 -0.044 0.000 0.691 37 A CB 1.678 20.661 19.000 -0.029 0.000 1.291 37 A HN 0.889 nan 8.150 nan 0.000 0.404 38 K N 1.792 122.176 120.400 -0.026 0.000 2.266 38 K HA 0.455 4.774 4.320 -0.001 0.000 0.274 38 K C 0.048 176.642 176.600 -0.011 0.000 1.090 38 K CA 0.101 56.377 56.287 -0.018 0.000 0.925 38 K CB 0.369 32.859 32.500 -0.018 0.000 1.225 38 K HN 0.906 nan 8.250 nan 0.000 0.458 39 T N 0.390 114.939 114.554 -0.008 0.000 2.937 39 T HA 0.673 5.023 4.350 -0.001 0.000 0.283 39 T C 0.878 175.578 174.700 -0.001 0.000 1.012 39 T CA 0.023 62.122 62.100 -0.001 0.000 0.997 39 T CB 1.495 70.364 68.868 0.003 0.000 1.136 39 T HN 0.695 nan 8.240 nan 0.000 0.551 40 G N 2.047 110.849 108.800 0.003 0.000 2.602 40 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.306 40 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.306 40 G C 0.153 175.053 174.900 0.001 0.000 1.301 40 G CA 0.491 45.592 45.100 0.002 0.000 0.974 40 G HN 1.121 nan 8.290 nan 0.000 0.547 41 N N 1.810 120.510 118.700 0.000 0.000 2.389 41 N HA 0.338 5.078 4.740 -0.001 0.000 0.237 41 N C -0.186 175.325 175.510 0.001 0.000 1.148 41 N CA 0.253 53.303 53.050 0.001 0.000 0.854 41 N CB 0.430 38.918 38.487 0.001 0.000 1.115 41 N HN 0.633 nan 8.380 nan 0.000 0.492 42 E N 1.678 121.877 120.200 -0.000 0.000 2.290 42 E HA 0.033 4.383 4.350 -0.001 0.000 0.277 42 E C -1.398 175.201 176.600 -0.001 0.000 1.035 42 E CA -1.709 54.691 56.400 -0.000 0.000 0.873 42 E CB 0.914 30.613 29.700 -0.002 0.000 1.029 42 E HN 0.239 nan 8.360 nan 0.000 0.419 43 P HA -0.080 nan 4.420 nan 0.000 0.239 43 P C 0.154 177.452 177.300 -0.003 0.000 1.184 43 P CA 0.483 63.583 63.100 -0.000 0.000 0.760 43 P CB -0.196 31.506 31.700 0.003 0.000 0.884 44 c N -5.449 113.148 118.600 -0.005 0.000 3.211 44 c HA 0.456 5.025 4.570 -0.001 0.000 0.350 44 c C -3.156 170.924 174.090 -0.016 0.000 1.413 44 c CA -2.243 54.079 56.329 -0.011 0.000 1.203 44 c CB 0.609 43.113 42.510 -0.009 0.000 1.506 44 c HN -0.193 nan 8.230 nan 0.000 0.448 45 P HA 0.322 nan 4.420 nan 0.000 0.264 45 P C 0.275 177.556 177.300 -0.031 0.000 1.537 45 P CA 0.445 63.521 63.100 -0.040 0.000 1.189 45 P CB -0.300 31.360 31.700 -0.068 0.000 1.687 46 L N 0.475 121.690 121.223 -0.014 0.000 2.693 46 L HA 0.148 4.487 4.340 -0.001 0.000 0.235 46 L C 0.602 177.469 176.870 -0.005 0.000 1.127 46 L CA 0.355 55.198 54.840 0.005 0.000 0.914 46 L CB 0.170 42.238 42.059 0.016 0.000 1.193 46 L HN 0.138 nan 8.230 nan 0.000 0.502 47 T N 0.714 115.252 114.554 -0.027 0.000 2.799 47 T HA 0.328 4.678 4.350 -0.001 0.000 0.286 47 T C 0.054 174.708 174.700 -0.077 0.000 0.973 47 T CA -0.191 61.882 62.100 -0.046 0.000 1.035 47 T CB 2.489 71.337 68.868 -0.034 0.000 0.932 47 T HN -0.266 nan 8.240 nan 0.000 0.469 48 V N 5.409 125.234 119.914 -0.148 0.000 2.368 48 V HA 0.407 4.527 4.120 -0.001 0.000 0.266 48 V C 0.433 176.420 176.094 -0.179 0.000 1.045 48 V CA -0.379 61.770 62.300 -0.252 0.000 0.899 48 V CB 0.381 31.786 31.823 -0.696 0.000 1.006 48 V HN 0.764 nan 8.190 nan 0.000 0.470 49 V N 3.242 123.103 119.914 -0.087 0.000 3.113 49 V HA 0.734 4.854 4.120 -0.001 0.000 0.316 49 V C -0.304 175.792 176.094 0.003 0.000 1.125 49 V CA -1.309 60.968 62.300 -0.038 0.000 1.026 49 V CB 2.024 33.837 31.823 -0.016 0.000 1.080 49 V HN 0.804 nan 8.190 nan 0.000 0.444 50 R N 1.342 121.855 120.500 0.022 0.000 2.346 50 R HA 0.590 4.930 4.340 -0.001 0.000 0.311 50 R C 0.053 176.379 176.300 0.043 0.000 0.983 50 R CA -0.035 56.096 56.100 0.051 0.000 0.880 50 R CB 1.572 31.909 30.300 0.062 0.000 1.100 50 R HN 1.079 nan 8.270 nan 0.000 0.453 51 S N 4.126 119.855 115.700 0.049 0.000 2.549 51 S HA 0.162 4.632 4.470 -0.001 0.000 0.283 51 S C -1.756 172.863 174.600 0.032 0.000 1.320 51 S CA -1.265 56.954 58.200 0.032 0.000 1.058 51 S CB 1.044 64.261 63.200 0.028 0.000 0.882 51 S HN 0.603 nan 8.310 nan 0.000 0.498 52 P HA 0.060 nan 4.420 nan 0.000 0.236 52 P C -0.548 176.761 177.300 0.015 0.000 1.177 52 P CA 0.537 63.648 63.100 0.018 0.000 0.773 52 P CB -0.056 31.648 31.700 0.008 0.000 0.878 53 N N 0.698 119.404 118.700 0.011 0.000 2.415 53 N HA 0.032 4.771 4.740 -0.001 0.000 0.246 53 N C 0.468 175.984 175.510 0.010 0.000 1.078 53 N CA -0.271 52.782 53.050 0.005 0.000 0.942 53 N CB 0.712 39.197 38.487 -0.003 0.000 1.140 53 N HN 0.008 nan 8.380 nan 0.000 0.501 54 E N 0.922 121.128 120.200 0.011 0.000 2.171 54 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 54 E C 1.747 178.353 176.600 0.011 0.000 0.997 54 E CA 0.735 57.146 56.400 0.017 0.000 0.810 54 E CB 0.002 29.709 29.700 0.010 0.000 0.738 54 E HN 0.442 nan 8.360 nan 0.000 0.467 55 V N -0.052 119.861 119.914 -0.001 0.000 2.346 55 V HA -0.070 4.050 4.120 -0.001 0.000 0.244 55 V C 1.005 177.082 176.094 -0.028 0.000 1.037 55 V CA 0.947 63.241 62.300 -0.011 0.000 1.029 55 V CB -0.060 31.753 31.823 -0.015 0.000 0.663 55 V HN 0.253 nan 8.190 nan 0.000 0.454 56 S N 0.772 116.454 115.700 -0.030 0.000 3.225 56 S HA -0.139 4.331 4.470 -0.001 0.000 0.378 56 S C 1.389 175.944 174.600 -0.075 0.000 1.190 56 S CA 0.752 58.923 58.200 -0.049 0.000 1.104 56 S CB -0.001 63.185 63.200 -0.024 0.000 0.795 56 S HN 0.775 nan 8.310 nan 0.000 0.517 57 K N 4.648 124.944 120.400 -0.173 0.000 2.217 57 K HA 0.245 4.564 4.320 -0.001 0.000 0.202 57 K C 1.256 177.724 176.600 -0.220 0.000 1.051 57 K CA 0.498 56.597 56.287 -0.313 0.000 0.952 57 K CB -0.606 31.450 32.500 -0.741 0.000 0.736 57 K HN 0.884 nan 8.250 nan 0.000 0.453 58 G N 1.008 109.735 108.800 -0.120 0.000 2.568 58 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.222 58 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.222 58 G C -1.343 173.643 174.900 0.142 0.000 1.321 58 G CA -0.463 44.663 45.100 0.044 0.000 0.893 58 G HN 0.221 nan 8.290 nan 0.000 0.569 59 E N 1.948 122.325 120.200 0.294 0.000 2.313 59 E HA 0.420 4.770 4.350 -0.001 0.000 0.272 59 E C -1.984 174.943 176.600 0.545 0.000 1.038 59 E CA -1.319 55.309 56.400 0.379 0.000 0.863 59 E CB 1.522 31.448 29.700 0.375 0.000 1.060 59 E HN 0.357 nan 8.360 nan 0.000 0.402 60 P HA 0.196 nan 4.420 nan 0.000 0.276 60 P C -0.362 177.040 177.300 0.171 0.000 1.243 60 P CA -0.159 63.035 63.100 0.156 0.000 0.768 60 P CB 0.724 32.438 31.700 0.023 0.000 0.856 61 I N 3.322 123.934 120.570 0.070 0.000 2.498 61 I HA 0.441 4.611 4.170 -0.001 0.000 0.301 61 I C 0.914 176.989 176.117 -0.070 0.000 0.984 61 I CA -0.900 60.377 61.300 -0.037 0.000 1.204 61 I CB 1.438 39.379 38.000 -0.098 0.000 1.362 61 I HN 0.364 nan 8.210 nan 0.000 0.471 62 R N 4.582 124.970 120.500 -0.186 0.000 2.445 62 R HA 0.740 5.080 4.340 -0.001 0.000 0.308 62 R C -1.046 175.236 176.300 -0.031 0.000 0.961 62 R CA -0.451 55.584 56.100 -0.109 0.000 0.862 62 R CB 1.478 31.634 30.300 -0.240 0.000 1.144 62 R HN 0.554 nan 8.270 nan 0.000 0.447 63 I N 1.168 121.795 120.570 0.094 0.000 2.797 63 I HA 0.423 4.593 4.170 -0.001 0.000 0.307 63 I C -0.354 175.868 176.117 0.175 0.000 1.033 63 I CA -0.829 60.537 61.300 0.111 0.000 1.071 63 I CB 2.207 40.220 38.000 0.021 0.000 1.255 63 I HN 0.496 nan 8.210 nan 0.000 0.445 64 S N 2.342 118.093 115.700 0.085 0.000 2.572 64 S HA 0.377 4.846 4.470 -0.001 0.000 0.274 64 S C -0.970 173.588 174.600 -0.070 0.000 1.150 64 S CA -0.449 57.748 58.200 -0.005 0.000 0.944 64 S CB 1.770 64.877 63.200 -0.155 0.000 1.071 64 S HN 0.635 nan 8.310 nan 0.000 0.479 65 S N 2.441 118.119 115.700 -0.037 0.000 2.562 65 S HA 0.243 4.713 4.470 -0.001 0.000 0.275 65 S C 1.408 175.915 174.600 -0.155 0.000 1.281 65 S CA -0.263 57.909 58.200 -0.048 0.000 1.045 65 S CB 1.041 64.288 63.200 0.078 0.000 0.962 65 S HN 0.854 nan 8.310 nan 0.000 0.503 66 Q N 2.877 122.487 119.800 -0.316 0.000 2.439 66 Q HA -0.092 4.248 4.340 -0.001 0.000 0.211 66 Q C 0.077 175.795 176.000 -0.470 0.000 0.978 66 Q CA 1.636 57.172 55.803 -0.444 0.000 0.897 66 Q CB -0.370 28.007 28.738 -0.602 0.000 0.956 66 Q HN 0.769 nan 8.270 nan 0.000 0.483 67 F N 0.908 120.828 119.950 -0.050 0.000 2.693 67 F HA 0.342 4.869 4.527 -0.001 0.000 0.303 67 F C 0.263 176.035 175.800 -0.047 0.000 1.097 67 F CA -0.746 57.228 58.000 -0.043 0.000 1.330 67 F CB 0.123 39.103 39.000 -0.033 0.000 1.067 67 F HN -0.060 nan 8.300 nan 0.000 0.565 68 L N 1.114 122.369 121.223 0.052 0.000 3.854 68 L HA -0.294 4.046 4.340 -0.001 0.000 0.460 68 L C 0.352 177.244 176.870 0.036 0.000 1.228 68 L CA 0.526 55.379 54.840 0.021 0.000 0.760 68 L CB -2.226 39.834 42.059 0.002 0.000 1.597 68 L HN 0.385 nan 8.230 nan 0.000 0.852 69 S N -1.716 114.015 115.700 0.051 0.000 2.745 69 S HA 0.694 5.164 4.470 -0.001 0.000 0.306 69 S C 0.362 174.941 174.600 -0.036 0.000 1.137 69 S CA -0.896 57.301 58.200 -0.005 0.000 0.900 69 S CB 2.251 65.452 63.200 0.000 0.000 1.176 69 S HN 0.064 nan 8.310 nan 0.000 0.520 70 L N 0.093 121.215 121.223 -0.167 0.000 2.027 70 L HA 0.394 4.734 4.340 -0.001 0.000 0.206 70 L C 0.149 177.030 176.870 0.019 0.000 1.074 70 L CA 1.392 56.105 54.840 -0.212 0.000 0.745 70 L CB -0.816 40.910 42.059 -0.554 0.000 0.898 70 L HN 0.729 nan 8.230 nan 0.000 0.433 71 F N -1.602 118.356 119.950 0.014 0.000 2.509 71 F HA 0.421 4.948 4.527 -0.000 0.000 0.334 71 F C -0.114 175.695 175.800 0.015 0.000 1.060 71 F CA -1.431 56.568 58.000 -0.001 0.000 0.997 71 F CB 1.013 40.005 39.000 -0.014 0.000 1.271 71 F HN -0.407 nan 8.300 nan 0.000 0.488 72 I N 2.574 123.268 120.570 0.206 0.000 2.328 72 I HA 0.321 4.491 4.170 -0.001 0.000 0.287 72 I C -2.538 173.650 176.117 0.119 0.000 1.012 72 I CA -2.309 59.071 61.300 0.134 0.000 1.195 72 I CB 0.905 38.931 38.000 0.044 0.000 1.350 72 I HN 0.126 nan 8.210 nan 0.000 0.464 73 P HA 0.121 nan 4.420 nan 0.000 0.271 73 P C -0.313 177.053 177.300 0.109 0.000 1.216 73 P CA -0.626 62.539 63.100 0.108 0.000 0.776 73 P CB 0.494 32.235 31.700 0.069 0.000 0.881 74 R N 2.699 123.246 120.500 0.079 0.000 2.523 74 R HA 0.074 4.414 4.340 -0.001 0.000 0.281 74 R C 1.144 177.504 176.300 0.099 0.000 0.969 74 R CA 1.478 57.630 56.100 0.086 0.000 1.093 74 R CB -1.040 29.310 30.300 0.084 0.000 0.917 74 R HN 0.846 nan 8.270 nan 0.000 0.408 75 G N 2.536 111.393 108.800 0.096 0.000 2.212 75 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.266 75 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.266 75 G C -0.002 174.945 174.900 0.077 0.000 0.978 75 G CA 0.486 45.633 45.100 0.079 0.000 0.632 75 G HN 0.905 nan 8.290 nan 0.000 0.537 76 S N 0.432 116.209 115.700 0.128 0.000 2.564 76 S HA 0.657 5.126 4.470 -0.001 0.000 0.278 76 S C 0.606 175.189 174.600 -0.027 0.000 1.333 76 S CA -0.735 57.533 58.200 0.115 0.000 1.048 76 S CB 1.743 65.135 63.200 0.320 0.000 0.900 76 S HN 0.582 nan 8.310 nan 0.000 0.505 77 L N 2.461 123.593 121.223 -0.151 0.000 2.461 77 L HA 0.447 4.786 4.340 -0.001 0.000 0.272 77 L C 0.226 177.011 176.870 -0.142 0.000 1.197 77 L CA -0.421 54.321 54.840 -0.162 0.000 0.836 77 L CB 0.758 42.686 42.059 -0.219 0.000 1.105 77 L HN 0.769 nan 8.230 nan 0.000 0.477 78 V N -0.174 119.685 119.914 -0.092 0.000 3.130 78 V HA 0.921 5.040 4.120 -0.001 0.000 0.310 78 V C -0.607 175.467 176.094 -0.034 0.000 1.158 78 V CA -0.880 61.379 62.300 -0.068 0.000 1.029 78 V CB 1.805 33.626 31.823 -0.003 0.000 1.057 78 V HN 0.788 nan 8.190 nan 0.000 0.436 79 A N 2.979 125.734 122.820 -0.109 0.000 2.318 79 A HA 0.892 5.211 4.320 -0.001 0.000 0.324 79 A C -0.814 176.755 177.584 -0.025 0.000 1.170 79 A CA -0.668 51.305 52.037 -0.108 0.000 0.810 79 A CB 0.952 19.602 19.000 -0.583 0.000 1.198 79 A HN 0.990 nan 8.150 nan 0.000 0.484 80 L N 2.901 123.999 121.223 -0.208 0.000 2.298 80 L HA 0.697 5.037 4.340 -0.001 0.000 0.284 80 L C 0.619 176.854 176.870 -1.058 0.000 1.013 80 L CA -0.284 54.110 54.840 -0.744 0.000 0.824 80 L CB 1.880 43.049 42.059 -1.483 0.000 1.221 80 L HN 0.864 nan 8.230 nan 0.000 0.418 81 G N 1.817 110.113 108.800 -0.839 0.000 2.733 81 G HA2 0.670 4.630 3.960 -0.001 0.000 0.288 81 G HA3 0.670 4.630 3.960 -0.001 0.000 0.288 81 G C -1.421 173.011 174.900 -0.780 0.000 1.373 81 G CA -0.548 43.979 45.100 -0.956 0.000 0.895 81 G HN 0.215 nan 8.290 nan 0.000 0.479 82 F N -0.009 119.803 119.950 -0.231 0.000 2.377 82 F HA 0.497 5.023 4.527 -0.001 0.000 0.328 82 F C 1.589 177.274 175.800 -0.192 0.000 1.094 82 F CA -0.037 57.915 58.000 -0.081 0.000 1.093 82 F CB 2.136 41.185 39.000 0.081 0.000 1.214 82 F HN 0.544 nan 8.300 nan 0.000 0.518 83 A N 1.509 124.402 122.820 0.122 0.000 1.898 83 A HA 0.002 4.322 4.320 -0.001 0.000 0.214 83 A C 0.575 178.167 177.584 0.015 0.000 1.183 83 A CA 0.855 52.895 52.037 0.005 0.000 0.622 83 A CB -0.223 18.783 19.000 0.010 0.000 0.824 83 A HN 0.684 nan 8.150 nan 0.000 0.444 84 N N 0.958 119.691 118.700 0.056 0.000 2.696 84 N HA 0.377 5.116 4.740 -0.001 0.000 0.246 84 N C -3.085 172.411 175.510 -0.023 0.000 1.057 84 N CA -0.823 52.232 53.050 0.008 0.000 0.867 84 N CB 1.272 39.758 38.487 -0.002 0.000 1.141 84 N HN 0.171 nan 8.380 nan 0.000 0.517 85 P HA 0.387 nan 4.420 nan 0.000 0.278 85 P C -2.509 174.763 177.300 -0.048 0.000 1.258 85 P CA -1.174 61.911 63.100 -0.025 0.000 0.811 85 P CB 0.089 31.816 31.700 0.046 0.000 1.063 86 P HA 0.060 nan 4.420 nan 0.000 0.276 86 P C 0.884 178.173 177.300 -0.017 0.000 1.243 86 P CA -0.017 63.054 63.100 -0.048 0.000 0.768 86 P CB 0.307 31.973 31.700 -0.057 0.000 0.856 87 S N 2.183 117.875 115.700 -0.014 0.000 2.434 87 S HA -0.363 4.106 4.470 -0.001 0.000 0.250 87 S C 1.861 176.464 174.600 0.006 0.000 1.102 87 S CA 1.978 60.176 58.200 -0.003 0.000 1.104 87 S CB -2.031 61.166 63.200 -0.005 0.000 0.957 87 S HN 0.725 nan 8.310 nan 0.000 0.456 88 c N 2.144 120.747 118.600 0.005 0.000 2.422 88 c HA 0.560 5.129 4.570 -0.001 0.000 0.286 88 c C 1.556 175.661 174.090 0.025 0.000 1.412 88 c CA -0.912 55.425 56.329 0.012 0.000 1.786 88 c CB -2.220 40.295 42.510 0.007 0.000 1.835 88 c HN 0.767 nan 8.230 nan 0.000 0.533 89 A N 0.247 123.086 122.820 0.031 0.000 2.340 89 A HA 0.687 5.006 4.320 -0.001 0.000 0.268 89 A C 1.418 179.036 177.584 0.057 0.000 1.100 89 A CA 0.320 52.390 52.037 0.054 0.000 0.803 89 A CB 0.450 19.494 19.000 0.073 0.000 1.043 89 A HN 0.932 nan 8.150 nan 0.000 0.488 90 A N 1.614 124.476 122.820 0.071 0.000 1.903 90 A HA 0.331 4.651 4.320 -0.001 0.000 0.213 90 A C 1.322 178.958 177.584 0.087 0.000 1.185 90 A CA 1.524 53.604 52.037 0.072 0.000 0.628 90 A CB -0.476 18.569 19.000 0.075 0.000 0.830 90 A HN 1.707 nan 8.150 nan 0.000 0.446 91 S N -2.195 113.575 115.700 0.117 0.000 2.570 91 S HA 0.599 5.069 4.470 -0.001 0.000 0.286 91 S C -2.728 171.927 174.600 0.091 0.000 1.099 91 S CA -1.227 57.054 58.200 0.135 0.000 0.913 91 S CB 1.756 65.114 63.200 0.264 0.000 1.085 91 S HN -0.019 nan 8.310 nan 0.000 0.480 92 P HA 0.186 nan 4.420 nan 0.000 0.245 92 P C -0.805 176.331 177.300 -0.273 0.000 1.212 92 P CA 0.157 63.136 63.100 -0.202 0.000 0.774 92 P CB -0.105 31.326 31.700 -0.447 0.000 0.999 93 W N -0.125 121.258 121.300 0.138 0.000 2.376 93 W HA 0.285 4.945 4.660 -0.001 0.000 0.322 93 W C 0.031 176.721 176.519 0.285 0.000 1.160 93 W CA -0.958 56.442 57.345 0.091 0.000 1.218 93 W CB 0.366 29.858 29.460 0.053 0.000 1.205 93 W HN -0.107 nan 8.180 nan 0.000 0.559 94 W N 1.870 123.335 121.300 0.276 0.000 2.202 94 W HA 0.473 5.133 4.660 -0.000 0.000 0.332 94 W C 0.355 177.074 176.519 0.334 0.000 1.263 94 W CA -1.013 56.467 57.345 0.225 0.000 1.223 94 W CB 0.337 29.852 29.460 0.092 0.000 1.128 94 W HN 0.061 nan 8.180 nan 0.000 0.573 95 T N 0.539 115.375 114.554 0.469 0.000 2.883 95 T HA 0.648 4.998 4.350 -0.001 0.000 0.296 95 T C -1.536 173.257 174.700 0.155 0.000 1.117 95 T CA -0.589 61.686 62.100 0.291 0.000 1.006 95 T CB 1.430 70.418 68.868 0.201 0.000 1.191 95 T HN 0.058 nan 8.240 nan 0.000 0.508 96 V N 3.897 123.810 119.914 -0.001 0.000 2.350 96 V HA 0.586 4.706 4.120 -0.001 0.000 0.285 96 V C 0.204 176.208 176.094 -0.150 0.000 1.014 96 V CA -0.663 61.511 62.300 -0.210 0.000 0.831 96 V CB 0.865 32.215 31.823 -0.788 0.000 1.000 96 V HN 0.790 nan 8.190 nan 0.000 0.433 97 V N 0.794 120.650 119.914 -0.097 0.000 2.994 97 V HA 0.668 4.787 4.120 -0.001 0.000 0.318 97 V C -0.175 175.877 176.094 -0.069 0.000 1.085 97 V CA -0.978 61.291 62.300 -0.052 0.000 0.998 97 V CB 1.954 33.769 31.823 -0.014 0.000 1.063 97 V HN 0.647 nan 8.190 nan 0.000 0.447 98 D N 2.567 122.944 120.400 -0.038 0.000 2.425 98 D HA 0.432 5.072 4.640 -0.001 0.000 0.247 98 D C 0.260 176.534 176.300 -0.044 0.000 1.147 98 D CA 0.605 54.583 54.000 -0.038 0.000 0.879 98 D CB 1.437 42.228 40.800 -0.016 0.000 1.179 98 D HN 0.996 nan 8.370 nan 0.000 0.456 99 S N 1.126 116.791 115.700 -0.058 0.000 2.618 99 S HA 0.502 4.971 4.470 -0.001 0.000 0.277 99 S C -2.360 172.197 174.600 -0.073 0.000 1.138 99 S CA -1.229 56.932 58.200 -0.065 0.000 0.844 99 S CB 2.305 65.453 63.200 -0.086 0.000 1.127 99 S HN -0.051 nan 8.310 nan 0.000 0.474 100 P HA -0.050 nan 4.420 nan 0.000 0.218 100 P C 0.776 178.011 177.300 -0.108 0.000 1.148 100 P CA 1.259 64.318 63.100 -0.069 0.000 0.822 100 P CB 0.027 31.694 31.700 -0.055 0.000 0.784 101 Q N -1.393 118.294 119.800 -0.188 0.000 2.425 101 Q HA 0.341 4.680 4.340 -0.001 0.000 0.204 101 Q C 1.032 176.924 176.000 -0.180 0.000 0.933 101 Q CA 0.626 56.248 55.803 -0.300 0.000 0.939 101 Q CB -0.079 28.253 28.738 -0.678 0.000 1.044 101 Q HN 0.186 nan 8.270 nan 0.000 0.513 102 G N -0.079 108.650 108.800 -0.119 0.000 2.434 102 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.671 102 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.671 102 G C -2.802 172.042 174.900 -0.092 0.000 1.280 102 G CA -1.337 43.715 45.100 -0.078 0.000 0.975 102 G HN -0.125 nan 8.290 nan 0.000 0.510 103 P HA 0.384 nan 4.420 nan 0.000 0.253 103 P C 0.072 177.256 177.300 -0.193 0.000 1.170 103 P CA 1.383 64.377 63.100 -0.175 0.000 0.806 103 P CB 0.385 31.950 31.700 -0.225 0.000 0.775 104 A N 3.921 126.641 122.820 -0.166 0.000 2.324 104 A HA 0.512 4.831 4.320 -0.001 0.000 0.330 104 A C -0.394 177.122 177.584 -0.113 0.000 1.165 104 A CA -0.636 51.327 52.037 -0.124 0.000 0.813 104 A CB 1.037 19.981 19.000 -0.093 0.000 1.197 104 A HN 0.290 nan 8.150 nan 0.000 0.484 105 V N 3.865 123.734 119.914 -0.076 0.000 2.432 105 V HA 0.340 4.460 4.120 -0.001 0.000 0.271 105 V C 0.060 176.113 176.094 -0.069 0.000 1.046 105 V CA -0.127 62.158 62.300 -0.025 0.000 0.945 105 V CB 0.353 32.162 31.823 -0.023 0.000 0.992 105 V HN 0.886 nan 8.190 nan 0.000 0.471 106 K N 4.646 125.049 120.400 0.005 0.000 2.439 106 K HA 0.705 5.024 4.320 -0.001 0.000 0.260 106 K C -1.047 175.615 176.600 0.103 0.000 1.032 106 K CA -0.849 55.446 56.287 0.013 0.000 0.882 106 K CB 2.572 35.086 32.500 0.023 0.000 1.420 106 K HN 0.340 nan 8.250 nan 0.000 0.455 107 L N 0.133 121.423 121.223 0.112 0.000 2.322 107 L HA 0.489 4.829 4.340 -0.001 0.000 0.269 107 L C 0.198 177.148 176.870 0.133 0.000 1.012 107 L CA -0.814 54.137 54.840 0.185 0.000 0.815 107 L CB 1.913 44.085 42.059 0.188 0.000 1.295 107 L HN 0.563 nan 8.230 nan 0.000 0.438 108 S N -0.509 115.277 115.700 0.143 0.000 2.568 108 S HA 0.291 4.761 4.470 -0.001 0.000 0.302 108 S C 0.090 174.742 174.600 0.087 0.000 1.082 108 S CA -0.527 57.736 58.200 0.106 0.000 1.009 108 S CB 1.869 65.137 63.200 0.114 0.000 1.069 108 S HN 0.692 nan 8.310 nan 0.000 0.500 109 Q N 0.906 120.745 119.800 0.065 0.000 2.403 109 Q HA 0.099 4.438 4.340 -0.001 0.000 0.203 109 Q C -0.066 175.966 176.000 0.052 0.000 0.932 109 Q CA 0.252 56.087 55.803 0.052 0.000 0.945 109 Q CB 0.246 29.007 28.738 0.038 0.000 1.045 109 Q HN 0.729 nan 8.270 nan 0.000 0.511 110 Q N -0.656 119.180 119.800 0.061 0.000 2.423 110 Q HA 0.439 4.779 4.340 -0.001 0.000 0.278 110 Q C -1.232 174.813 176.000 0.075 0.000 1.097 110 Q CA -1.018 54.819 55.803 0.058 0.000 0.809 110 Q CB 1.473 30.239 28.738 0.047 0.000 1.391 110 Q HN -0.225 nan 8.270 nan 0.000 0.428 111 K N 1.564 122.008 120.400 0.073 0.000 2.485 111 K HA 0.133 4.452 4.320 -0.001 0.000 0.277 111 K C -0.680 175.973 176.600 0.088 0.000 0.990 111 K CA 0.335 56.676 56.287 0.089 0.000 0.994 111 K CB 0.239 32.785 32.500 0.075 0.000 0.906 111 K HN 0.438 nan 8.250 nan 0.000 0.488 112 L N 4.593 125.883 121.223 0.113 0.000 2.322 112 L HA 0.386 4.725 4.340 -0.001 0.000 0.281 112 L C -2.079 174.827 176.870 0.060 0.000 1.014 112 L CA -2.419 52.479 54.840 0.096 0.000 0.815 112 L CB 1.269 43.409 42.059 0.135 0.000 1.247 112 L HN 0.419 nan 8.230 nan 0.000 0.421 113 P HA 0.032 nan 4.420 nan 0.000 0.269 113 P C 0.490 177.770 177.300 -0.033 0.000 1.215 113 P CA -0.351 62.749 63.100 0.001 0.000 0.780 113 P CB 0.729 32.429 31.700 0.001 0.000 0.898 114 E N 1.805 121.962 120.200 -0.070 0.000 2.209 114 E HA -0.246 4.104 4.350 -0.001 0.000 0.196 114 E C 1.492 178.024 176.600 -0.112 0.000 0.993 114 E CA 0.996 57.314 56.400 -0.137 0.000 0.819 114 E CB 0.073 29.689 29.700 -0.139 0.000 0.745 114 E HN 0.421 nan 8.360 nan 0.000 0.477 115 K N 0.120 120.486 120.400 -0.058 0.000 2.439 115 K HA -0.110 4.210 4.320 -0.001 0.000 0.197 115 K C 0.252 176.858 176.600 0.010 0.000 1.041 115 K CA 1.323 57.596 56.287 -0.024 0.000 0.970 115 K CB 0.309 32.812 32.500 0.005 0.000 0.773 115 K HN -0.050 nan 8.250 nan 0.000 0.479 116 D N 0.692 121.096 120.400 0.007 0.000 2.479 116 D HA 0.134 4.773 4.640 -0.001 0.000 0.218 116 D C 1.147 177.470 176.300 0.039 0.000 1.177 116 D CA 0.061 54.086 54.000 0.042 0.000 0.830 116 D CB 0.553 41.398 40.800 0.075 0.000 1.014 116 D HN 0.501 nan 8.370 nan 0.000 0.503 117 I N -3.580 116.983 120.570 -0.012 0.000 4.456 117 I HA 0.186 4.356 4.170 -0.001 0.000 0.329 117 I C 0.382 176.493 176.117 -0.009 0.000 1.313 117 I CA -0.119 61.203 61.300 0.037 0.000 1.205 117 I CB 0.488 38.454 38.000 -0.056 0.000 1.179 117 I HN -0.241 nan 8.210 nan 0.000 0.419 118 L N 3.883 125.037 121.223 -0.114 0.000 2.727 118 L HA 0.246 4.585 4.340 -0.001 0.000 0.237 118 L C 0.770 177.537 176.870 -0.172 0.000 1.370 118 L CA 0.115 54.867 54.840 -0.147 0.000 1.248 118 L CB 0.159 42.102 42.059 -0.193 0.000 1.556 118 L HN 0.375 nan 8.230 nan 0.000 0.420 119 V N -2.840 116.959 119.914 -0.191 0.000 3.159 119 V HA 0.456 4.576 4.120 -0.001 0.000 0.333 119 V C 0.067 175.821 176.094 -0.567 0.000 1.424 119 V CA -0.336 61.728 62.300 -0.393 0.000 1.125 119 V CB -0.676 30.937 31.823 -0.351 0.000 1.075 119 V HN 0.097 nan 8.190 nan 0.000 0.482 120 F N 1.089 120.951 119.950 -0.146 0.000 2.538 120 F HA 0.813 5.340 4.527 -0.001 0.000 0.325 120 F C 0.025 175.646 175.800 -0.299 0.000 1.066 120 F CA -0.780 57.091 58.000 -0.214 0.000 0.946 120 F CB 2.200 41.044 39.000 -0.259 0.000 1.199 120 F HN -0.004 nan 8.300 nan 0.000 0.473 121 K N 2.207 122.503 120.400 -0.172 0.000 2.550 121 K HA 0.483 4.802 4.320 -0.001 0.000 0.252 121 K C -2.011 174.421 176.600 -0.279 0.000 0.943 121 K CA -0.516 55.650 56.287 -0.200 0.000 0.806 121 K CB 1.288 33.702 32.500 -0.144 0.000 1.289 121 K HN 0.438 nan 8.250 nan 0.000 0.435 122 F N 1.995 121.915 119.950 -0.049 0.000 2.384 122 F HA 0.304 4.831 4.527 -0.001 0.000 0.338 122 F C 0.415 176.231 175.800 0.028 0.000 1.103 122 F CA -0.133 57.832 58.000 -0.058 0.000 1.157 122 F CB 1.430 40.251 39.000 -0.299 0.000 1.167 122 F HN 0.504 nan 8.300 nan 0.000 0.529 123 E N 3.416 123.824 120.200 0.345 0.000 2.255 123 E HA 0.195 4.544 4.350 -0.001 0.000 0.256 123 E C -0.924 175.922 176.600 0.411 0.000 0.887 123 E CA -0.851 55.733 56.400 0.307 0.000 0.782 123 E CB 0.969 30.799 29.700 0.216 0.000 1.214 123 E HN 0.538 nan 8.360 nan 0.000 0.417 124 K N 2.324 122.984 120.400 0.434 0.000 2.527 124 K HA 0.059 4.378 4.320 -0.001 0.000 0.278 124 K C -0.622 175.996 176.600 0.030 0.000 0.981 124 K CA -0.068 56.323 56.287 0.174 0.000 1.009 124 K CB 0.709 33.285 32.500 0.127 0.000 0.895 124 K HN 0.266 nan 8.250 nan 0.000 0.493 125 V N 4.035 123.872 119.914 -0.129 0.000 2.465 125 V HA -0.014 4.105 4.120 -0.001 0.000 0.279 125 V C 0.723 176.784 176.094 -0.056 0.000 1.045 125 V CA -0.110 62.141 62.300 -0.081 0.000 0.938 125 V CB 1.594 33.318 31.823 -0.165 0.000 0.986 125 V HN 1.006 nan 8.190 nan 0.000 0.467 126 S N 2.760 118.466 115.700 0.010 0.000 2.626 126 S HA -0.141 4.328 4.470 -0.001 0.000 0.245 126 S C 0.623 175.260 174.600 0.062 0.000 0.973 126 S CA 0.486 58.703 58.200 0.028 0.000 0.959 126 S CB -1.003 62.216 63.200 0.032 0.000 0.762 126 S HN 0.946 nan 8.310 nan 0.000 0.539 127 H N 0.203 119.229 119.070 -0.074 0.000 2.562 127 H HA 0.592 5.147 4.556 -0.001 0.000 0.352 127 H C -0.284 174.974 175.328 -0.116 0.000 1.125 127 H CA -0.456 55.555 56.048 -0.062 0.000 1.379 127 H CB 0.817 30.561 29.762 -0.029 0.000 1.464 127 H HN 0.045 nan 8.280 nan 0.000 0.563 128 S N 2.450 118.084 115.700 -0.111 0.000 2.599 128 S HA 0.226 4.696 4.470 -0.001 0.000 0.294 128 S C -0.653 173.851 174.600 -0.160 0.000 1.094 128 S CA -0.821 57.333 58.200 -0.076 0.000 0.931 128 S CB 0.787 63.933 63.200 -0.090 0.000 1.093 128 S HN 0.982 nan 8.310 nan 0.000 0.488 129 N N 1.586 120.207 118.700 -0.132 0.000 2.681 129 N HA -0.130 4.609 4.740 -0.001 0.000 0.259 129 N C -1.402 174.103 175.510 -0.007 0.000 1.066 129 N CA 1.009 53.996 53.050 -0.105 0.000 0.717 129 N CB -0.898 37.547 38.487 -0.068 0.000 0.885 129 N HN 0.585 nan 8.380 nan 0.000 0.547 130 I N 1.115 121.688 120.570 0.005 0.000 2.748 130 I HA -0.095 4.075 4.170 -0.001 0.000 0.285 130 I C -0.714 175.318 176.117 -0.143 0.000 1.651 130 I CA -0.386 60.984 61.300 0.117 0.000 1.138 130 I CB 0.433 38.730 38.000 0.494 0.000 1.590 130 I HN 0.150 nan 8.210 nan 0.000 0.430 131 H N 4.675 123.679 119.070 -0.110 0.000 2.911 131 H HA 0.536 5.092 4.556 -0.000 0.000 0.273 131 H C -0.149 174.902 175.328 -0.462 0.000 1.157 131 H CA 0.056 55.944 56.048 -0.266 0.000 1.402 131 H CB 0.917 30.599 29.762 -0.133 0.000 1.463 131 H HN 0.190 nan 8.280 nan 0.000 0.475 132 V N 4.300 123.812 119.914 -0.670 0.000 2.815 132 V HA 0.429 4.549 4.120 -0.001 0.000 0.314 132 V C -0.760 174.836 176.094 -0.831 0.000 1.064 132 V CA -0.821 61.070 62.300 -0.682 0.000 0.952 132 V CB 1.373 32.665 31.823 -0.885 0.000 1.020 132 V HN 0.607 nan 8.190 nan 0.000 0.439 133 Y N 0.885 121.140 120.300 -0.074 0.000 2.588 133 Y HA 0.589 5.139 4.550 -0.001 0.000 0.343 133 Y C -0.066 175.921 175.900 0.144 0.000 1.065 133 Y CA -1.088 57.050 58.100 0.063 0.000 1.038 133 Y CB 1.982 40.521 38.460 0.131 0.000 1.297 133 Y HN 0.413 nan 8.280 nan 0.000 0.467 134 K N 1.261 121.895 120.400 0.390 0.000 2.156 134 K HA 0.642 4.962 4.320 -0.001 0.000 0.250 134 K C -1.713 175.070 176.600 0.305 0.000 0.955 134 K CA -1.066 55.424 56.287 0.339 0.000 0.855 134 K CB 2.128 34.875 32.500 0.412 0.000 1.101 134 K HN 0.430 nan 8.250 nan 0.000 0.434 135 L N 3.552 124.907 121.223 0.220 0.000 2.305 135 L HA 0.426 4.766 4.340 -0.001 0.000 0.284 135 L C -1.469 175.401 176.870 -0.000 0.000 1.013 135 L CA -0.328 54.541 54.840 0.049 0.000 0.819 135 L CB 0.835 42.941 42.059 0.079 0.000 1.227 135 L HN 0.507 nan 8.230 nan 0.000 0.417 136 L N 4.944 126.081 121.223 -0.143 0.000 2.325 136 L HA 0.446 4.786 4.340 -0.001 0.000 0.278 136 L C -1.143 175.660 176.870 -0.111 0.000 1.023 136 L CA -0.776 53.910 54.840 -0.256 0.000 0.811 136 L CB 1.646 43.447 42.059 -0.431 0.000 1.249 136 L HN 0.579 nan 8.230 nan 0.000 0.431 137 Y N 2.387 122.539 120.300 -0.248 0.000 2.360 137 Y HA 0.581 5.131 4.550 -0.001 0.000 0.337 137 Y C -0.725 174.994 175.900 -0.302 0.000 1.039 137 Y CA -1.357 56.543 58.100 -0.333 0.000 1.109 137 Y CB 1.247 39.551 38.460 -0.260 0.000 1.201 137 Y HN 0.572 nan 8.280 nan 0.000 0.458 138 c N 6.199 124.153 118.600 -1.076 0.000 2.563 138 c HA 0.663 5.233 4.570 -0.001 0.000 0.314 138 c C -0.405 172.993 174.090 -1.153 0.000 1.199 138 c CA -0.840 54.933 56.329 -0.925 0.000 1.564 138 c CB 1.102 43.289 42.510 -0.539 0.000 2.173 138 c HN 0.949 nan 8.230 nan 0.000 0.485 139 Q N 1.164 120.461 119.800 -0.838 0.000 3.304 139 Q HA 0.575 4.914 4.340 -0.001 0.000 0.269 139 Q C -1.178 174.455 176.000 -0.612 0.000 1.025 139 Q CA -0.743 54.630 55.803 -0.717 0.000 0.836 139 Q CB 0.895 29.390 28.738 -0.404 0.000 1.831 139 Q HN 0.831 nan 8.270 nan 0.000 0.455 140 H N 0.096 119.078 119.070 -0.146 0.000 2.511 140 H HA 0.595 5.151 4.556 -0.001 0.000 0.328 140 H C -0.958 174.322 175.328 -0.080 0.000 1.044 140 H CA -0.362 55.623 56.048 -0.105 0.000 1.212 140 H CB 1.513 31.228 29.762 -0.079 0.000 1.428 140 H HN 0.630 nan 8.280 nan 0.000 0.483 146 K N 2.717 122.980 120.400 -0.228 0.000 2.610 146 K HA 0.544 4.863 4.320 -0.001 0.000 0.274 146 K C -1.361 175.095 176.600 -0.239 0.000 1.049 146 K CA -0.027 56.149 56.287 -0.185 0.000 0.945 146 K CB 1.059 33.476 32.500 -0.139 0.000 1.313 146 K HN 0.839 nan 8.250 nan 0.000 0.463 147 c N 3.815 122.290 118.600 -0.207 0.000 2.250 147 c HA 0.331 4.901 4.570 -0.001 0.000 0.380 147 c C 0.515 174.492 174.090 -0.188 0.000 1.075 147 c CA -0.828 55.358 56.329 -0.240 0.000 1.577 147 c CB -0.916 41.447 42.510 -0.245 0.000 1.608 147 c HN 0.790 nan 8.230 nan 0.000 0.477 148 D N -0.329 119.993 120.400 -0.130 0.000 2.441 148 D HA 0.008 4.648 4.640 -0.001 0.000 0.210 148 D C 0.363 176.687 176.300 0.040 0.000 1.102 148 D CA 0.187 54.173 54.000 -0.024 0.000 0.840 148 D CB 0.048 40.855 40.800 0.011 0.000 0.990 148 D HN 0.549 nan 8.370 nan 0.000 0.505 149 Q N 0.053 119.827 119.800 -0.044 0.000 2.271 149 Q HA 0.393 4.733 4.340 -0.001 0.000 0.258 149 Q C -1.115 174.875 176.000 -0.017 0.000 0.936 149 Q CA -0.661 55.185 55.803 0.072 0.000 0.909 149 Q CB 1.536 30.338 28.738 0.107 0.000 1.253 149 Q HN 0.123 nan 8.270 nan 0.000 0.440 150 Y N 1.053 121.396 120.300 0.071 0.000 2.419 150 Y HA 0.345 4.895 4.550 -0.000 0.000 0.328 150 Y C 0.181 176.135 175.900 0.090 0.000 1.162 150 Y CA -1.036 57.113 58.100 0.080 0.000 1.174 150 Y CB 0.988 39.487 38.460 0.066 0.000 1.228 150 Y HN 0.426 nan 8.280 nan 0.000 0.473 151 I N 2.086 122.800 120.570 0.239 0.000 2.331 151 I HA 0.394 4.564 4.170 -0.001 0.000 0.292 151 I C 0.622 176.838 176.117 0.164 0.000 0.998 151 I CA 0.079 61.487 61.300 0.181 0.000 1.267 151 I CB 0.601 38.717 38.000 0.193 0.000 1.386 151 I HN 0.820 nan 8.210 nan 0.000 0.476 152 G N 6.778 115.653 108.800 0.125 0.000 3.264 152 G HA2 0.683 4.643 3.960 -0.001 0.000 0.168 152 G HA3 0.683 4.643 3.960 -0.001 0.000 0.168 152 G C -0.655 174.297 174.900 0.088 0.000 1.145 152 G CA -0.285 44.877 45.100 0.102 0.000 0.855 152 G HN 0.299 nan 8.290 nan 0.000 0.629 153 I N -0.109 120.512 120.570 0.085 0.000 2.828 153 I HA 0.413 4.582 4.170 -0.001 0.000 0.302 153 I C -1.445 174.743 176.117 0.120 0.000 1.101 153 I CA -0.575 60.777 61.300 0.087 0.000 1.031 153 I CB 1.987 40.026 38.000 0.065 0.000 1.231 153 I HN 0.668 nan 8.210 nan 0.000 0.427 154 H N 4.473 123.553 119.070 0.016 0.000 3.078 154 H HA 0.371 4.927 4.556 -0.001 0.000 0.319 154 H C -0.777 174.557 175.328 0.009 0.000 0.995 154 H CA -0.502 55.553 56.048 0.012 0.000 1.417 154 H CB 1.161 30.926 29.762 0.005 0.000 1.598 154 H HN 0.420 nan 8.280 nan 0.000 0.515 155 R N 3.401 123.716 120.500 -0.308 0.000 2.298 155 R HA 0.122 4.461 4.340 -0.001 0.000 0.310 155 R C -0.578 175.546 176.300 -0.292 0.000 1.068 155 R CA -0.381 55.602 56.100 -0.195 0.000 0.957 155 R CB 0.384 30.608 30.300 -0.128 0.000 1.003 155 R HN 0.843 nan 8.270 nan 0.000 0.454 156 D N 2.720 123.065 120.400 -0.093 0.000 2.506 156 D HA 0.037 4.676 4.640 -0.001 0.000 0.272 156 D C 1.085 177.370 176.300 -0.026 0.000 1.214 156 D CA -0.584 53.405 54.000 -0.019 0.000 1.067 156 D CB 0.430 41.279 40.800 0.080 0.000 1.117 156 D HN 0.532 nan 8.370 nan 0.000 0.578 157 R N -0.088 120.414 120.500 0.003 0.000 2.096 157 R HA -0.107 4.233 4.340 -0.001 0.000 0.235 157 R C 0.596 176.894 176.300 -0.005 0.000 1.127 157 R CA 1.458 57.556 56.100 -0.003 0.000 0.968 157 R CB -0.845 29.459 30.300 0.008 0.000 0.861 157 R HN 0.409 nan 8.270 nan 0.000 0.440 158 N N 0.001 118.701 118.700 0.001 0.000 2.362 158 N HA 0.137 4.877 4.740 -0.001 0.000 0.204 158 N C 0.240 175.747 175.510 -0.005 0.000 1.166 158 N CA 0.364 53.413 53.050 -0.002 0.000 0.831 158 N CB 1.051 39.539 38.487 0.002 0.000 1.008 158 N HN 0.567 nan 8.380 nan 0.000 0.472 159 G N 0.358 109.152 108.800 -0.010 0.000 2.179 159 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.260 159 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.260 159 G C -0.205 174.690 174.900 -0.008 0.000 0.977 159 G CA -0.427 44.666 45.100 -0.013 0.000 0.641 159 G HN 0.330 nan 8.290 nan 0.000 0.533 160 N N 0.515 119.215 118.700 -0.001 0.000 2.475 160 N HA 0.301 5.040 4.740 -0.001 0.000 0.267 160 N C 0.450 175.967 175.510 0.011 0.000 1.169 160 N CA 0.121 53.174 53.050 0.006 0.000 0.947 160 N CB 0.625 39.118 38.487 0.010 0.000 1.061 160 N HN 0.301 nan 8.380 nan 0.000 0.466 161 R N 2.354 122.861 120.500 0.013 0.000 2.870 161 R HA 0.153 4.493 4.340 -0.001 0.000 0.254 161 R C 0.044 176.361 176.300 0.028 0.000 1.392 161 R CA -0.366 55.747 56.100 0.022 0.000 1.322 161 R CB 0.233 30.549 30.300 0.027 0.000 1.205 161 R HN 0.326 nan 8.270 nan 0.000 0.597 162 R N 1.813 122.342 120.500 0.047 0.000 2.543 162 R HA 0.110 4.449 4.340 -0.001 0.000 0.277 162 R C -0.381 175.938 176.300 0.031 0.000 1.074 162 R CA -0.572 55.548 56.100 0.033 0.000 1.076 162 R CB 0.529 30.864 30.300 0.059 0.000 0.993 162 R HN 0.124 nan 8.270 nan 0.000 0.459 163 L N 3.670 124.882 121.223 -0.018 0.000 2.278 163 L HA 0.250 4.589 4.340 -0.001 0.000 0.287 163 L C -0.088 176.779 176.870 -0.005 0.000 1.072 163 L CA 0.192 55.027 54.840 -0.009 0.000 0.819 163 L CB 1.284 43.303 42.059 -0.066 0.000 1.176 163 L HN 0.494 nan 8.230 nan 0.000 0.435 164 V N 1.438 121.366 119.914 0.024 0.000 3.202 164 V HA 0.611 4.731 4.120 -0.001 0.000 0.306 164 V C -0.509 175.598 176.094 0.022 0.000 1.283 164 V CA -1.058 61.237 62.300 -0.007 0.000 1.065 164 V CB 2.005 33.811 31.823 -0.028 0.000 1.079 164 V HN 0.120 nan 8.190 nan 0.000 0.448 165 V N 2.581 122.492 119.914 -0.005 0.000 2.405 165 V HA 0.495 4.615 4.120 -0.001 0.000 0.264 165 V C 0.859 176.989 176.094 0.059 0.000 1.048 165 V CA 0.856 63.183 62.300 0.044 0.000 0.966 165 V CB 0.274 32.118 31.823 0.035 0.000 1.015 165 V HN 1.248 nan 8.190 nan 0.000 0.477 166 T N 0.828 115.436 114.554 0.090 0.000 2.950 166 T HA 0.438 4.788 4.350 -0.001 0.000 0.288 166 T C 0.710 175.460 174.700 0.085 0.000 1.035 166 T CA -0.636 61.513 62.100 0.083 0.000 1.028 166 T CB 2.261 71.180 68.868 0.086 0.000 1.109 166 T HN 0.555 nan 8.240 nan 0.000 0.514 167 E N 0.060 120.299 120.200 0.064 0.000 2.060 167 E HA 0.035 4.384 4.350 -0.001 0.000 0.189 167 E C 0.265 176.884 176.600 0.032 0.000 0.974 167 E CA 0.799 57.231 56.400 0.052 0.000 0.808 167 E CB 0.304 30.028 29.700 0.040 0.000 0.768 167 E HN 0.603 nan 8.360 nan 0.000 0.453 168 E N -0.001 120.215 120.200 0.027 0.000 2.404 168 E HA 0.232 4.581 4.350 -0.001 0.000 0.264 168 E C -0.563 176.046 176.600 0.015 0.000 0.946 168 E CA -0.917 55.486 56.400 0.004 0.000 0.806 168 E CB 0.714 30.415 29.700 0.001 0.000 1.334 168 E HN -0.044 nan 8.360 nan 0.000 0.429 169 N N 1.094 119.794 118.700 0.000 0.000 2.641 169 N HA -0.097 4.643 4.740 -0.001 0.000 0.267 169 N C -2.497 173.026 175.510 0.021 0.000 1.087 169 N CA 0.401 53.457 53.050 0.010 0.000 0.731 169 N CB -1.124 37.380 38.487 0.028 0.000 0.886 169 N HN 0.267 nan 8.380 nan 0.000 0.547 170 P HA 0.255 nan 4.420 nan 0.000 0.282 170 P C 0.532 177.873 177.300 0.067 0.000 1.259 170 P CA -0.668 62.472 63.100 0.067 0.000 0.826 170 P CB 1.042 32.780 31.700 0.063 0.000 1.064 171 L N 1.197 122.486 121.223 0.110 0.000 2.483 171 L HA 0.115 4.455 4.340 -0.001 0.000 0.276 171 L C 1.032 177.969 176.870 0.112 0.000 1.213 171 L CA 0.712 55.612 54.840 0.099 0.000 0.843 171 L CB -0.170 41.972 42.059 0.138 0.000 1.107 171 L HN 0.391 nan 8.230 nan 0.000 0.487 172 E N 3.484 123.730 120.200 0.076 0.000 2.260 172 E HA 0.585 4.934 4.350 -0.001 0.000 0.266 172 E C -1.313 175.331 176.600 0.074 0.000 0.887 172 E CA -0.497 55.941 56.400 0.063 0.000 0.777 172 E CB 2.268 31.979 29.700 0.019 0.000 1.205 172 E HN 0.376 nan 8.360 nan 0.000 0.414 173 L N 1.656 122.943 121.223 0.107 0.000 2.303 173 L HA 0.736 5.076 4.340 -0.001 0.000 0.256 173 L C -0.704 176.212 176.870 0.077 0.000 1.034 173 L CA -1.361 53.553 54.840 0.123 0.000 0.832 173 L CB 2.068 44.254 42.059 0.211 0.000 1.403 173 L HN 0.348 nan 8.230 nan 0.000 0.419 174 V N -0.472 119.491 119.914 0.080 0.000 2.841 174 V HA 0.593 4.712 4.120 -0.001 0.000 0.310 174 V C -1.309 174.830 176.094 0.076 0.000 1.090 174 V CA -0.762 61.576 62.300 0.063 0.000 0.930 174 V CB 2.019 33.866 31.823 0.041 0.000 1.014 174 V HN 0.474 nan 8.190 nan 0.000 0.425 175 L N 5.356 126.597 121.223 0.031 0.000 2.262 175 L HA 0.596 4.936 4.340 -0.001 0.000 0.288 175 L C -0.371 176.584 176.870 0.142 0.000 1.035 175 L CA -0.235 54.606 54.840 0.002 0.000 0.820 175 L CB 1.153 43.029 42.059 -0.303 0.000 1.204 175 L HN 0.771 nan 8.230 nan 0.000 0.424 176 L N 4.302 125.665 121.223 0.233 0.000 2.257 176 L HA 0.467 4.807 4.340 -0.001 0.000 0.290 176 L C 0.126 177.131 176.870 0.226 0.000 1.044 176 L CA -0.542 54.444 54.840 0.244 0.000 0.810 176 L CB 0.563 42.778 42.059 0.260 0.000 1.193 176 L HN 0.414 nan 8.230 nan 0.000 0.425 177 K N 4.360 124.855 120.400 0.158 0.000 2.436 177 K HA 0.527 4.846 4.320 -0.001 0.000 0.275 177 K C -0.131 176.322 176.600 -0.245 0.000 0.999 177 K CA 0.669 56.795 56.287 -0.268 0.000 0.980 177 K CB 0.745 33.097 32.500 -0.247 0.000 0.919 177 K HN 0.790 nan 8.250 nan 0.000 0.484 178 A N 0.000 122.544 122.820 -0.460 0.000 2.254 178 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 178 A CA 0.000 51.843 52.037 -0.323 0.000 0.836 178 A CB 0.000 18.669 19.000 -0.552 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486