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 2psw_1_B DATA FIRST_RESID 4 DATA SEQUENCE SRIELGDVTP HNIKQLKRLN QVIFPVSYND KFYKDVLEVG ELAKLAYFND DATA SEQUENCE IAVGAVCCRV DHSQNQKRLY IXTLGCLAPY RRLGIGTKXL NHVLNICEKD DATA SEQUENCE GTFDNIYLHV QISNESAIDF YRKFGFEIIE TKKNYYKRIE PADAHVLQKN DATA SEQUENCE LK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.443 174.600 -0.261 0.000 1.055 4 S CA 0.000 58.070 58.200 -0.216 0.000 1.107 4 S CB 0.000 63.053 63.200 -0.245 0.000 0.593 5 R N 1.706 121.970 120.500 -0.394 0.000 2.513 5 R HA 0.642 4.982 4.340 -0.000 0.000 0.301 5 R C -1.143 174.999 176.300 -0.263 0.000 0.968 5 R CA -0.551 55.401 56.100 -0.246 0.000 0.872 5 R CB 1.447 31.652 30.300 -0.157 0.000 1.177 5 R HN 0.458 nan 8.270 nan 0.000 0.444 6 I N 2.469 122.980 120.570 -0.098 0.000 2.321 6 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 6 I C -0.147 175.989 176.117 0.032 0.000 0.998 6 I CA -0.294 61.016 61.300 0.016 0.000 1.227 6 I CB 1.494 39.560 38.000 0.110 0.000 1.368 6 I HN 0.526 nan 8.210 nan 0.000 0.466 7 E N 5.884 126.124 120.200 0.067 0.000 2.367 7 E HA 0.630 4.980 4.350 -0.000 0.000 0.273 7 E C -1.354 175.326 176.600 0.134 0.000 0.903 7 E CA -0.810 55.631 56.400 0.067 0.000 0.764 7 E CB 2.846 32.556 29.700 0.016 0.000 1.252 7 E HN 0.391 nan 8.360 nan 0.000 0.446 8 L N 0.852 122.121 121.223 0.077 0.000 2.331 8 L HA 0.828 5.168 4.340 -0.000 0.000 0.275 8 L C 0.293 177.216 176.870 0.088 0.000 1.022 8 L CA -0.816 54.065 54.840 0.068 0.000 0.812 8 L CB 1.615 43.612 42.059 -0.104 0.000 1.257 8 L HN 0.614 nan 8.230 nan 0.000 0.435 9 G N -0.074 108.829 108.800 0.172 0.000 2.667 9 G HA2 0.400 4.360 3.960 -0.000 0.000 0.298 9 G HA3 0.400 4.360 3.960 -0.000 0.000 0.298 9 G C -1.386 173.584 174.900 0.115 0.000 1.377 9 G CA -0.536 44.647 45.100 0.139 0.000 0.964 9 G HN 0.446 nan 8.290 nan 0.000 0.493 10 D N 0.129 120.564 120.400 0.060 0.000 2.548 10 D HA 0.106 4.746 4.640 -0.000 0.000 0.231 10 D C 0.676 177.024 176.300 0.080 0.000 1.142 10 D CA 0.405 54.437 54.000 0.053 0.000 0.866 10 D CB 1.518 42.341 40.800 0.039 0.000 1.190 10 D HN 0.081 nan 8.370 nan 0.000 0.469 11 V N 2.591 122.543 119.914 0.062 0.000 2.432 11 V HA 0.294 4.413 4.120 -0.000 0.000 0.271 11 V C 0.961 177.095 176.094 0.067 0.000 1.046 11 V CA -0.202 62.140 62.300 0.069 0.000 0.945 11 V CB 0.824 32.678 31.823 0.052 0.000 0.992 11 V HN 0.721 nan 8.190 nan 0.000 0.471 12 T N 2.969 117.574 114.554 0.084 0.000 2.905 12 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 12 T C -2.197 172.555 174.700 0.087 0.000 1.031 12 T CA -2.117 60.032 62.100 0.083 0.000 1.002 12 T CB 2.182 71.106 68.868 0.094 0.000 1.200 12 T HN 0.346 nan 8.240 nan 0.000 0.560 13 P HA 0.063 nan 4.420 nan 0.000 0.225 13 P C 1.109 178.464 177.300 0.091 0.000 1.156 13 P CA 0.811 63.956 63.100 0.075 0.000 0.787 13 P CB -0.162 31.578 31.700 0.066 0.000 0.802 14 H N 1.262 120.345 119.070 0.022 0.000 2.423 14 H HA -0.075 4.481 4.556 -0.000 0.000 0.297 14 H C 1.120 176.463 175.328 0.025 0.000 1.075 14 H CA 1.930 57.991 56.048 0.021 0.000 1.342 14 H CB -0.150 29.625 29.762 0.022 0.000 1.395 14 H HN 0.109 nan 8.280 nan 0.000 0.530 15 N N -0.940 117.807 118.700 0.078 0.000 2.197 15 N HA -0.003 4.737 4.740 -0.000 0.000 0.228 15 N C 1.158 176.680 175.510 0.020 0.000 1.212 15 N CA 0.113 53.186 53.050 0.039 0.000 0.883 15 N CB -0.712 37.853 38.487 0.130 0.000 1.107 15 N HN 0.281 nan 8.380 nan 0.000 0.519 16 I N 0.909 121.489 120.570 0.016 0.000 2.286 16 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 16 I C 2.353 178.428 176.117 -0.070 0.000 1.115 16 I CA 1.752 63.056 61.300 0.005 0.000 1.392 16 I CB -0.338 37.677 38.000 0.025 0.000 1.065 16 I HN 0.348 nan 8.210 nan 0.000 0.418 17 K N -0.286 120.064 120.400 -0.083 0.000 2.211 17 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 17 K C 2.111 178.652 176.600 -0.100 0.000 1.050 17 K CA 1.683 57.903 56.287 -0.113 0.000 0.945 17 K CB -0.897 31.546 32.500 -0.095 0.000 0.732 17 K HN 0.683 nan 8.250 nan 0.000 0.451 18 Q N -0.803 118.957 119.800 -0.068 0.000 2.096 18 Q HA 0.082 4.422 4.340 -0.000 0.000 0.197 18 Q C 2.234 178.211 176.000 -0.037 0.000 0.964 18 Q CA 0.935 56.708 55.803 -0.050 0.000 0.838 18 Q CB -0.074 28.642 28.738 -0.036 0.000 0.906 18 Q HN 0.553 nan 8.270 nan 0.000 0.444 19 L N 1.226 122.440 121.223 -0.015 0.000 2.012 19 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 19 L C 2.521 179.436 176.870 0.075 0.000 1.073 19 L CA 1.958 56.826 54.840 0.046 0.000 0.748 19 L CB -0.314 41.808 42.059 0.105 0.000 0.891 19 L HN 0.140 nan 8.230 nan 0.000 0.431 20 K N -0.407 119.943 120.400 -0.084 0.000 2.044 20 K HA -0.290 4.030 4.320 -0.000 0.000 0.210 20 K C 2.410 178.986 176.600 -0.040 0.000 1.049 20 K CA 1.887 58.026 56.287 -0.247 0.000 0.927 20 K CB -0.294 31.838 32.500 -0.613 0.000 0.713 20 K HN 0.239 nan 8.250 nan 0.000 0.443 21 R N 0.528 120.996 120.500 -0.052 0.000 2.091 21 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 21 R C 2.362 178.667 176.300 0.009 0.000 1.136 21 R CA 1.745 57.831 56.100 -0.023 0.000 0.959 21 R CB -0.302 29.976 30.300 -0.037 0.000 0.856 21 R HN 0.273 nan 8.270 nan 0.000 0.437 22 L N 0.666 121.898 121.223 0.016 0.000 2.093 22 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 22 L C 1.962 178.875 176.870 0.071 0.000 1.085 22 L CA 1.088 55.936 54.840 0.013 0.000 0.755 22 L CB -0.446 41.607 42.059 -0.010 0.000 0.904 22 L HN 0.216 nan 8.230 nan 0.000 0.435 23 N N -0.203 118.614 118.700 0.196 0.000 2.244 23 N HA -0.173 4.567 4.740 -0.000 0.000 0.183 23 N C 1.841 177.535 175.510 0.307 0.000 1.016 23 N CA 0.955 54.242 53.050 0.394 0.000 0.866 23 N CB -0.154 38.599 38.487 0.443 0.000 0.980 23 N HN 0.399 nan 8.380 nan 0.000 0.430 24 Q N -0.182 119.724 119.800 0.178 0.000 2.170 24 Q HA -0.016 4.324 4.340 -0.000 0.000 0.203 24 Q C 1.750 177.778 176.000 0.047 0.000 0.976 24 Q CA 0.863 56.733 55.803 0.111 0.000 0.858 24 Q CB 0.193 28.969 28.738 0.062 0.000 0.907 24 Q HN 0.171 nan 8.270 nan 0.000 0.433 25 V N -0.003 119.916 119.914 0.008 0.000 2.446 25 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 25 V C 1.872 177.897 176.094 -0.115 0.000 1.039 25 V CA 1.232 63.505 62.300 -0.045 0.000 1.045 25 V CB -0.126 31.667 31.823 -0.050 0.000 0.681 25 V HN 0.299 nan 8.190 nan 0.000 0.459 26 I N -1.593 118.853 120.570 -0.207 0.000 2.480 26 I HA 0.023 4.193 4.170 -0.000 0.000 0.251 26 I C 0.427 176.174 176.117 -0.616 0.000 1.124 26 I CA 0.851 61.845 61.300 -0.511 0.000 1.444 26 I CB 0.059 37.569 38.000 -0.816 0.000 1.098 26 I HN 0.128 nan 8.210 nan 0.000 0.428 27 F N 1.293 121.256 119.950 0.021 0.000 2.450 27 F HA 0.335 4.862 4.527 -0.000 0.000 0.332 27 F C -1.274 174.520 175.800 -0.010 0.000 1.093 27 F CA -2.446 55.571 58.000 0.029 0.000 1.003 27 F CB 0.089 39.162 39.000 0.122 0.000 1.151 27 F HN -0.221 nan 8.300 nan 0.000 0.474 28 P HA -0.052 nan 4.420 nan 0.000 0.219 28 P C 0.115 177.395 177.300 -0.034 0.000 1.150 28 P CA 0.953 64.051 63.100 -0.004 0.000 0.814 28 P CB 0.066 31.715 31.700 -0.084 0.000 0.787 29 V N -1.180 118.703 119.914 -0.053 0.000 2.481 29 V HA 0.555 4.675 4.120 -0.000 0.000 0.286 29 V C 0.285 176.201 176.094 -0.296 0.000 1.042 29 V CA -1.081 61.093 62.300 -0.210 0.000 0.928 29 V CB 0.987 32.618 31.823 -0.320 0.000 0.986 29 V HN 0.142 nan 8.190 nan 0.000 0.462 30 S N 3.877 119.408 115.700 -0.282 0.000 2.562 30 S HA 0.664 5.134 4.470 -0.000 0.000 0.275 30 S C -0.868 173.473 174.600 -0.432 0.000 1.281 30 S CA -0.507 57.577 58.200 -0.192 0.000 1.045 30 S CB 0.478 63.639 63.200 -0.066 0.000 0.962 30 S HN 0.668 nan 8.310 nan 0.000 0.503 31 Y N 2.037 122.258 120.300 -0.131 0.000 2.420 31 Y HA 0.409 4.959 4.550 -0.000 0.000 0.334 31 Y C 0.835 176.734 175.900 -0.002 0.000 1.094 31 Y CA -0.902 57.016 58.100 -0.303 0.000 1.126 31 Y CB 1.155 38.945 38.460 -1.117 0.000 1.217 31 Y HN 0.863 nan 8.280 nan 0.000 0.462 32 N N -0.022 118.767 118.700 0.148 0.000 2.431 32 N HA 0.065 4.805 4.740 -0.000 0.000 0.289 32 N C 0.032 175.753 175.510 0.352 0.000 1.277 32 N CA -0.306 52.869 53.050 0.208 0.000 0.972 32 N CB 0.372 38.934 38.487 0.124 0.000 1.143 32 N HN 0.501 nan 8.380 nan 0.000 0.578 33 D N -0.996 119.568 120.400 0.274 0.000 2.149 33 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 33 D C 1.899 178.351 176.300 0.253 0.000 0.972 33 D CA 2.162 56.334 54.000 0.287 0.000 0.835 33 D CB -0.620 40.283 40.800 0.171 0.000 0.966 33 D HN 0.746 nan 8.370 nan 0.000 0.476 34 K N 1.264 121.775 120.400 0.184 0.000 2.032 34 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 34 K C 1.973 178.651 176.600 0.129 0.000 1.048 34 K CA 1.442 57.810 56.287 0.135 0.000 0.927 34 K CB -1.696 30.869 32.500 0.107 0.000 0.712 34 K HN 0.240 nan 8.250 nan 0.000 0.441 35 F N 0.363 120.308 119.950 -0.009 0.000 2.063 35 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 35 F C 2.233 177.917 175.800 -0.194 0.000 1.109 35 F CA 2.157 60.072 58.000 -0.141 0.000 1.212 35 F CB -0.233 38.611 39.000 -0.260 0.000 0.973 35 F HN 0.326 nan 8.300 nan 0.000 0.480 36 Y N 0.243 120.682 120.300 0.232 0.000 2.263 36 Y HA -0.127 4.423 4.550 -0.000 0.000 0.292 36 Y C 2.638 178.531 175.900 -0.012 0.000 1.130 36 Y CA 1.464 59.622 58.100 0.096 0.000 1.179 36 Y CB -1.165 37.420 38.460 0.208 0.000 0.998 36 Y HN -0.170 nan 8.280 nan 0.000 0.532 37 K N -0.125 120.364 120.400 0.149 0.000 2.063 37 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 37 K C 1.638 178.239 176.600 0.001 0.000 1.048 37 K CA 1.584 57.915 56.287 0.073 0.000 0.928 37 K CB -0.766 31.777 32.500 0.072 0.000 0.713 37 K HN 0.429 nan 8.250 nan 0.000 0.442 38 D N 0.323 120.688 120.400 -0.058 0.000 2.178 38 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 38 D C 1.803 178.012 176.300 -0.152 0.000 0.980 38 D CA 1.733 55.669 54.000 -0.106 0.000 0.842 38 D CB -0.105 40.611 40.800 -0.140 0.000 0.948 38 D HN 0.338 nan 8.370 nan 0.000 0.472 39 V N -1.145 118.631 119.914 -0.231 0.000 3.141 39 V HA -0.067 4.053 4.120 -0.000 0.000 0.265 39 V C 2.189 178.240 176.094 -0.071 0.000 1.126 39 V CA 0.779 62.956 62.300 -0.206 0.000 1.141 39 V CB -0.736 30.907 31.823 -0.300 0.000 0.743 39 V HN 0.080 nan 8.190 nan 0.000 0.492 40 L N 0.585 121.790 121.223 -0.029 0.000 2.270 40 L HA 0.223 4.563 4.340 -0.000 0.000 0.210 40 L C 2.777 179.649 176.870 0.005 0.000 1.104 40 L CA 1.302 56.146 54.840 0.006 0.000 0.804 40 L CB -0.594 41.481 42.059 0.026 0.000 0.937 40 L HN 0.523 nan 8.230 nan 0.000 0.450 41 E N 0.190 120.387 120.200 -0.006 0.000 2.465 41 E HA 0.186 4.536 4.350 -0.000 0.000 0.195 41 E C 1.373 177.975 176.600 0.004 0.000 1.028 41 E CA 0.768 57.170 56.400 0.003 0.000 0.899 41 E CB -0.148 29.555 29.700 0.005 0.000 1.032 41 E HN 0.357 nan 8.360 nan 0.000 0.468 42 V N -4.468 115.443 119.914 -0.006 0.000 3.483 42 V HA 0.574 4.694 4.120 -0.000 0.000 0.301 42 V C 1.729 177.839 176.094 0.026 0.000 1.389 42 V CA 0.376 62.679 62.300 0.006 0.000 1.101 42 V CB -0.537 31.275 31.823 -0.019 0.000 0.971 42 V HN 0.819 nan 8.190 nan 0.000 0.434 43 G N 1.919 110.735 108.800 0.027 0.000 2.629 43 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.313 43 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.313 43 G C 0.614 175.551 174.900 0.061 0.000 1.217 43 G CA 0.814 45.940 45.100 0.043 0.000 0.994 43 G HN 0.525 nan 8.290 nan 0.000 0.549 44 E N 0.667 120.922 120.200 0.090 0.000 2.494 44 E HA 0.217 4.567 4.350 -0.000 0.000 0.193 44 E C 2.173 178.898 176.600 0.209 0.000 1.074 44 E CA -0.155 56.344 56.400 0.166 0.000 0.867 44 E CB -0.006 29.815 29.700 0.202 0.000 0.924 44 E HN 0.420 nan 8.360 nan 0.000 0.502 45 L N 0.392 121.676 121.223 0.102 0.000 2.599 45 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 45 L C 0.623 177.513 176.870 0.033 0.000 1.141 45 L CA -0.025 54.854 54.840 0.065 0.000 0.877 45 L CB 0.122 42.198 42.059 0.028 0.000 1.009 45 L HN -0.031 nan 8.230 nan 0.000 0.447 46 A N 0.162 123.001 122.820 0.031 0.000 2.427 46 A HA 0.730 5.050 4.320 -0.000 0.000 0.298 46 A C -0.832 176.752 177.584 0.000 0.000 1.036 46 A CA -0.587 51.447 52.037 -0.006 0.000 0.701 46 A CB 1.861 20.833 19.000 -0.047 0.000 1.250 46 A HN -0.088 nan 8.150 nan 0.000 0.412 47 K N 1.696 122.081 120.400 -0.024 0.000 2.542 47 K HA 0.473 4.793 4.320 -0.000 0.000 0.259 47 K C -1.516 175.065 176.600 -0.032 0.000 0.932 47 K CA -0.433 55.821 56.287 -0.054 0.000 0.820 47 K CB 2.148 34.522 32.500 -0.211 0.000 1.345 47 K HN 0.667 nan 8.250 nan 0.000 0.432 48 L N 1.413 122.636 121.223 0.000 0.000 2.375 48 L HA 0.514 4.854 4.340 -0.000 0.000 0.271 48 L C 0.248 177.052 176.870 -0.109 0.000 1.107 48 L CA -0.612 54.177 54.840 -0.085 0.000 0.806 48 L CB 1.437 43.417 42.059 -0.132 0.000 1.146 48 L HN 0.695 nan 8.230 nan 0.000 0.447 49 A N 2.950 125.634 122.820 -0.226 0.000 2.276 49 A HA 0.624 4.944 4.320 -0.000 0.000 0.316 49 A C -1.422 175.974 177.584 -0.313 0.000 1.229 49 A CA -0.259 51.687 52.037 -0.152 0.000 0.851 49 A CB 0.230 19.167 19.000 -0.104 0.000 1.165 49 A HN 0.547 nan 8.150 nan 0.000 0.513 50 Y N 0.713 120.996 120.300 -0.028 0.000 2.377 50 Y HA 0.535 5.085 4.550 -0.000 0.000 0.339 50 Y C -0.586 175.321 175.900 0.013 0.000 1.011 50 Y CA -0.430 57.654 58.100 -0.026 0.000 1.093 50 Y CB 1.983 40.421 38.460 -0.036 0.000 1.201 50 Y HN 0.650 nan 8.280 nan 0.000 0.455 51 F N 4.692 124.621 119.950 -0.036 0.000 2.427 51 F HA 0.382 4.909 4.527 -0.000 0.000 0.348 51 F C -0.066 175.736 175.800 0.003 0.000 1.125 51 F CA -1.104 56.866 58.000 -0.050 0.000 0.989 51 F CB 0.663 39.552 39.000 -0.185 0.000 1.165 51 F HN 0.599 nan 8.300 nan 0.000 0.442 52 N N 5.294 123.790 118.700 -0.340 0.000 2.707 52 N HA -0.271 4.469 4.740 -0.000 0.000 0.253 52 N C -0.313 175.192 175.510 -0.009 0.000 0.998 52 N CA 1.602 54.548 53.050 -0.173 0.000 0.751 52 N CB -0.945 37.455 38.487 -0.145 0.000 0.920 52 N HN 0.842 nan 8.380 nan 0.000 0.539 53 D N -3.297 117.130 120.400 0.044 0.000 3.028 53 D HA -0.221 4.419 4.640 -0.000 0.000 0.207 53 D C -0.140 176.304 176.300 0.240 0.000 1.100 53 D CA 0.908 54.967 54.000 0.099 0.000 0.995 53 D CB -1.291 39.512 40.800 0.004 0.000 1.108 53 D HN 0.485 nan 8.370 nan 0.000 0.421 54 I N 1.157 121.844 120.570 0.195 0.000 2.331 54 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 54 I C 0.904 177.015 176.117 -0.011 0.000 0.998 54 I CA -0.413 60.953 61.300 0.111 0.000 1.267 54 I CB 1.503 39.525 38.000 0.036 0.000 1.386 54 I HN 0.057 nan 8.210 nan 0.000 0.476 55 A N 6.005 128.731 122.820 -0.156 0.000 2.484 55 A HA 0.384 4.704 4.320 -0.000 0.000 0.268 55 A C 0.899 178.272 177.584 -0.352 0.000 1.114 55 A CA 0.097 51.806 52.037 -0.547 0.000 0.780 55 A CB -0.103 18.627 19.000 -0.451 0.000 1.061 55 A HN 0.869 nan 8.150 nan 0.000 0.505 56 V N 0.452 120.137 119.914 -0.382 0.000 3.398 56 V HA 0.653 4.773 4.120 -0.000 0.000 0.298 56 V C 0.585 176.533 176.094 -0.244 0.000 1.496 56 V CA 0.529 62.613 62.300 -0.361 0.000 1.044 56 V CB -0.399 31.032 31.823 -0.653 0.000 0.880 56 V HN 1.415 nan 8.190 nan 0.000 0.443 57 G N -0.795 107.872 108.800 -0.222 0.000 2.550 57 G HA2 0.881 4.841 3.960 -0.000 0.000 0.293 57 G HA3 0.881 4.841 3.960 -0.000 0.000 0.293 57 G C -1.519 173.321 174.900 -0.101 0.000 1.402 57 G CA -0.052 44.967 45.100 -0.134 0.000 0.784 57 G HN 1.302 nan 8.290 nan 0.000 0.482 58 A N -1.492 121.321 122.820 -0.011 0.000 2.594 58 A HA 0.786 5.106 4.320 -0.000 0.000 0.296 58 A C -1.760 175.861 177.584 0.061 0.000 1.056 58 A CA -0.135 51.911 52.037 0.016 0.000 0.693 58 A CB 1.611 20.642 19.000 0.052 0.000 1.278 58 A HN 2.086 nan 8.150 nan 0.000 0.408 59 V N 0.896 120.824 119.914 0.023 0.000 2.540 59 V HA 0.674 4.794 4.120 -0.000 0.000 0.302 59 V C -1.000 175.088 176.094 -0.010 0.000 1.035 59 V CA -0.374 61.937 62.300 0.018 0.000 0.873 59 V CB 1.095 32.932 31.823 0.024 0.000 0.992 59 V HN 1.224 nan 8.190 nan 0.000 0.428 60 C N 6.333 125.604 119.300 -0.047 0.000 2.397 60 C HA 0.731 5.191 4.460 -0.000 0.000 0.325 60 C C 0.030 174.952 174.990 -0.114 0.000 1.201 60 C CA -0.911 58.052 59.018 -0.092 0.000 1.377 60 C CB 0.127 27.800 27.740 -0.111 0.000 2.038 60 C HN 0.986 nan 8.230 nan 0.000 0.457 61 C N 2.180 121.423 119.300 -0.095 0.000 2.719 61 C HA 0.868 5.328 4.460 -0.000 0.000 0.327 61 C C -0.022 174.946 174.990 -0.036 0.000 1.238 61 C CA -0.757 58.214 59.018 -0.078 0.000 1.727 61 C CB 1.676 29.377 27.740 -0.065 0.000 2.256 61 C HN 0.951 nan 8.230 nan 0.000 0.489 62 R N 0.363 120.881 120.500 0.029 0.000 2.673 62 R HA 0.667 5.007 4.340 -0.000 0.000 0.281 62 R C -1.840 174.539 176.300 0.133 0.000 0.991 62 R CA -0.355 55.797 56.100 0.088 0.000 0.896 62 R CB 1.617 32.008 30.300 0.152 0.000 1.201 62 R HN 0.597 nan 8.270 nan 0.000 0.457 63 V N 3.200 123.204 119.914 0.151 0.000 2.432 63 V HA 0.171 4.291 4.120 -0.000 0.000 0.271 63 V C -0.389 175.779 176.094 0.122 0.000 1.046 63 V CA -0.055 62.359 62.300 0.189 0.000 0.945 63 V CB 1.202 33.148 31.823 0.205 0.000 0.992 63 V HN 0.718 nan 8.190 nan 0.000 0.471 64 D N 2.210 122.659 120.400 0.083 0.000 2.308 64 D HA 0.369 5.009 4.640 -0.000 0.000 0.242 64 D C -0.294 175.945 176.300 -0.102 0.000 1.059 64 D CA -0.425 53.625 54.000 0.083 0.000 0.830 64 D CB 0.725 41.663 40.800 0.230 0.000 1.161 64 D HN 0.581 nan 8.370 nan 0.000 0.494 65 H N 2.309 121.435 119.070 0.093 0.000 2.628 65 H HA 0.344 4.900 4.556 -0.000 0.000 0.250 65 H C -0.434 174.916 175.328 0.037 0.000 1.442 65 H CA -0.408 55.671 56.048 0.052 0.000 1.282 65 H CB 0.229 30.006 29.762 0.026 0.000 1.487 65 H HN 0.300 nan 8.280 nan 0.000 0.544 66 S N 1.056 116.809 115.700 0.089 0.000 2.599 66 S HA 0.233 4.703 4.470 -0.000 0.000 0.294 66 S C 0.129 174.728 174.600 -0.002 0.000 1.094 66 S CA -1.014 57.211 58.200 0.041 0.000 0.931 66 S CB 2.733 65.946 63.200 0.021 0.000 1.093 66 S HN 0.563 nan 8.310 nan 0.000 0.488 67 Q N 0.622 120.415 119.800 -0.012 0.000 2.434 67 Q HA -0.280 4.060 4.340 -0.000 0.000 0.299 67 Q C 0.722 176.714 176.000 -0.014 0.000 1.286 67 Q CA 0.919 56.706 55.803 -0.027 0.000 0.872 67 Q CB -2.684 26.015 28.738 -0.064 0.000 1.193 67 Q HN 1.723 nan 8.270 nan 0.000 0.466 68 N N -0.949 117.756 118.700 0.008 0.000 2.710 68 N HA -0.282 4.458 4.740 -0.000 0.000 0.249 68 N C -0.155 175.363 175.510 0.014 0.000 1.059 68 N CA 1.925 54.985 53.050 0.017 0.000 0.720 68 N CB -1.205 37.286 38.487 0.006 0.000 0.983 68 N HN 0.631 nan 8.380 nan 0.000 0.544 69 Q N -1.577 118.231 119.800 0.014 0.000 2.458 69 Q HA 0.539 4.879 4.340 -0.000 0.000 0.282 69 Q C -0.508 175.489 176.000 -0.006 0.000 1.106 69 Q CA -0.900 54.904 55.803 0.001 0.000 0.814 69 Q CB 1.667 30.392 28.738 -0.021 0.000 1.425 69 Q HN 0.456 nan 8.270 nan 0.000 0.437 70 K N 1.695 122.075 120.400 -0.034 0.000 2.334 70 K HA 0.367 4.687 4.320 -0.000 0.000 0.265 70 K C -1.032 175.608 176.600 0.067 0.000 1.039 70 K CA -0.198 56.012 56.287 -0.129 0.000 0.920 70 K CB 0.597 32.954 32.500 -0.239 0.000 1.160 70 K HN 0.422 nan 8.250 nan 0.000 0.451 71 R N 3.083 123.660 120.500 0.129 0.000 2.637 71 R HA 0.392 4.732 4.340 -0.000 0.000 0.291 71 R C -1.159 175.372 176.300 0.385 0.000 0.963 71 R CA -1.207 55.081 56.100 0.313 0.000 0.901 71 R CB 1.334 31.837 30.300 0.338 0.000 1.160 71 R HN 0.337 nan 8.270 nan 0.000 0.457 72 L N 2.979 124.339 121.223 0.229 0.000 2.264 72 L HA 0.303 4.643 4.340 -0.000 0.000 0.289 72 L C -1.321 175.571 176.870 0.037 0.000 1.044 72 L CA -0.572 54.268 54.840 0.001 0.000 0.807 72 L CB 0.537 42.332 42.059 -0.441 0.000 1.192 72 L HN 0.510 nan 8.230 nan 0.000 0.425 73 Y N 5.678 125.884 120.300 -0.156 0.000 2.326 73 Y HA 0.546 5.096 4.550 -0.000 0.000 0.337 73 Y C -0.018 175.742 175.900 -0.232 0.000 1.023 73 Y CA -0.599 57.263 58.100 -0.397 0.000 1.143 73 Y CB 0.677 38.905 38.460 -0.385 0.000 1.183 73 Y HN 0.622 nan 8.280 nan 0.000 0.485 77 L N 1.298 122.579 121.223 0.095 0.000 2.562 77 L HA 0.781 5.121 4.340 -0.000 0.000 0.266 77 L C -0.486 176.580 176.870 0.327 0.000 0.949 77 L CA 0.044 55.005 54.840 0.201 0.000 0.879 77 L CB 1.217 43.357 42.059 0.135 0.000 1.278 77 L HN 1.481 nan 8.230 nan 0.000 0.404 78 G N 2.511 111.439 108.800 0.214 0.000 2.466 78 G HA2 0.572 4.532 3.960 -0.000 0.000 0.291 78 G HA3 0.572 4.532 3.960 -0.000 0.000 0.291 78 G C -1.583 173.249 174.900 -0.113 0.000 1.460 78 G CA -0.068 45.014 45.100 -0.031 0.000 0.791 78 G HN 1.058 nan 8.290 nan 0.000 0.505 79 C N -0.731 118.456 119.300 -0.189 0.000 3.236 79 C HA 0.852 5.312 4.460 -0.000 0.000 0.312 79 C C 0.207 175.108 174.990 -0.147 0.000 1.374 79 C CA -1.210 57.715 59.018 -0.155 0.000 1.455 79 C CB 0.413 28.079 27.740 -0.123 0.000 1.834 79 C HN 0.942 nan 8.230 nan 0.000 0.460 80 L N 2.101 123.279 121.223 -0.076 0.000 2.514 80 L HA 0.302 4.642 4.340 -0.000 0.000 0.280 80 L C 1.859 178.728 176.870 -0.002 0.000 1.223 80 L CA 0.520 55.350 54.840 -0.016 0.000 0.864 80 L CB 0.299 42.423 42.059 0.110 0.000 1.118 80 L HN 1.049 nan 8.230 nan 0.000 0.494 81 A N 5.212 127.991 122.820 -0.068 0.000 1.892 81 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 81 A C -0.126 177.374 177.584 -0.141 0.000 1.188 81 A CA 1.626 53.601 52.037 -0.104 0.000 0.631 81 A CB -1.712 17.224 19.000 -0.106 0.000 0.822 81 A HN 0.816 nan 8.150 nan 0.000 0.447 82 P HA -0.112 nan 4.420 nan 0.000 0.228 82 P C 0.177 177.126 177.300 -0.584 0.000 1.151 82 P CA 0.981 63.839 63.100 -0.403 0.000 0.770 82 P CB -0.245 31.150 31.700 -0.509 0.000 0.786 83 Y N -0.682 119.480 120.300 -0.231 0.000 2.458 83 Y HA 0.244 4.794 4.550 -0.000 0.000 0.256 83 Y C 1.524 177.283 175.900 -0.236 0.000 1.159 83 Y CA -0.501 57.407 58.100 -0.320 0.000 1.261 83 Y CB -0.139 38.091 38.460 -0.383 0.000 1.119 83 Y HN -0.206 nan 8.280 nan 0.000 0.524 84 R N 0.876 121.324 120.500 -0.088 0.000 2.774 84 R HA 0.158 4.498 4.340 -0.000 0.000 0.269 84 R C 0.389 176.645 176.300 -0.074 0.000 1.068 84 R CA -0.449 55.596 56.100 -0.092 0.000 1.180 84 R CB 0.258 30.490 30.300 -0.113 0.000 1.077 84 R HN 0.100 nan 8.270 nan 0.000 0.513 85 R N 0.718 121.187 120.500 -0.053 0.000 3.525 85 R HA -0.187 4.153 4.340 -0.000 0.000 0.276 85 R C -0.144 176.161 176.300 0.008 0.000 1.116 85 R CA 0.654 56.746 56.100 -0.013 0.000 0.745 85 R CB -2.143 28.146 30.300 -0.018 0.000 1.185 85 R HN 0.657 nan 8.270 nan 0.000 0.454 86 L N -1.344 119.892 121.223 0.022 0.000 3.016 86 L HA 0.243 4.583 4.340 -0.000 0.000 0.267 86 L C 1.316 178.254 176.870 0.114 0.000 1.182 86 L CA 0.531 55.415 54.840 0.072 0.000 0.997 86 L CB 0.775 42.878 42.059 0.072 0.000 1.354 86 L HN 0.504 nan 8.230 nan 0.000 0.569 87 G N 0.537 109.396 108.800 0.099 0.000 2.141 87 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.242 87 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.242 87 G C 0.756 175.730 174.900 0.123 0.000 0.982 87 G CA 0.497 45.676 45.100 0.132 0.000 0.662 87 G HN 0.325 nan 8.290 nan 0.000 0.527 88 I N 0.757 121.375 120.570 0.079 0.000 2.286 88 I HA 0.020 4.190 4.170 -0.000 0.000 0.245 88 I C 2.987 179.109 176.117 0.010 0.000 1.104 88 I CA 1.476 62.808 61.300 0.054 0.000 1.397 88 I CB -0.516 37.501 38.000 0.027 0.000 1.072 88 I HN 0.252 nan 8.210 nan 0.000 0.417 89 G N 0.670 109.428 108.800 -0.069 0.000 2.446 89 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 89 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 89 G C 1.653 176.634 174.900 0.136 0.000 1.168 89 G CA 1.594 46.590 45.100 -0.173 0.000 0.771 89 G HN 0.285 nan 8.290 nan 0.000 0.551 90 T N 0.568 115.293 114.554 0.284 0.000 2.720 90 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 90 T C 1.554 176.359 174.700 0.174 0.000 1.037 90 T CA 1.409 63.697 62.100 0.314 0.000 1.144 90 T CB -0.081 69.036 68.868 0.416 0.000 0.864 90 T HN 0.353 nan 8.240 nan 0.000 0.444 94 N N -0.919 117.799 118.700 0.028 0.000 2.309 94 N HA -0.206 4.534 4.740 -0.000 0.000 0.182 94 N C 1.515 177.081 175.510 0.092 0.000 1.018 94 N CA 1.240 54.349 53.050 0.098 0.000 0.876 94 N CB -0.051 38.526 38.487 0.150 0.000 0.972 94 N HN 0.546 nan 8.380 nan 0.000 0.434 95 H N 0.820 119.904 119.070 0.023 0.000 2.270 95 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 95 H C 1.935 177.262 175.328 -0.001 0.000 1.077 95 H CA 1.689 57.748 56.048 0.018 0.000 1.294 95 H CB -0.431 29.343 29.762 0.019 0.000 1.371 95 H HN -0.104 nan 8.280 nan 0.000 0.491 96 V N 1.045 120.960 119.914 0.001 0.000 2.250 96 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 96 V C 2.822 178.841 176.094 -0.125 0.000 1.060 96 V CA 2.213 64.464 62.300 -0.081 0.000 1.030 96 V CB -0.882 30.939 31.823 -0.004 0.000 0.643 96 V HN 0.440 nan 8.190 nan 0.000 0.445 97 L N -0.159 121.036 121.223 -0.047 0.000 2.042 97 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 97 L C 2.537 179.375 176.870 -0.054 0.000 1.076 97 L CA 1.811 56.633 54.840 -0.030 0.000 0.749 97 L CB -0.795 41.292 42.059 0.047 0.000 0.893 97 L HN 0.466 nan 8.230 nan 0.000 0.432 98 N N 0.205 118.866 118.700 -0.065 0.000 2.084 98 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 98 N C 1.833 177.285 175.510 -0.097 0.000 1.030 98 N CA 1.386 54.396 53.050 -0.067 0.000 0.849 98 N CB -0.116 38.332 38.487 -0.065 0.000 1.012 98 N HN 0.141 nan 8.380 nan 0.000 0.423 99 I N 1.273 121.729 120.570 -0.191 0.000 2.236 99 I HA -0.307 3.863 4.170 -0.000 0.000 0.249 99 I C 2.361 178.442 176.117 -0.059 0.000 1.102 99 I CA 1.029 62.233 61.300 -0.159 0.000 1.365 99 I CB -0.569 37.281 38.000 -0.250 0.000 1.051 99 I HN 0.232 nan 8.210 nan 0.000 0.420 100 C N -0.928 118.305 119.300 -0.112 0.000 2.507 100 C HA -0.013 4.447 4.460 -0.000 0.000 0.280 100 C C 2.732 177.777 174.990 0.092 0.000 1.345 100 C CA 0.423 59.420 59.018 -0.035 0.000 1.736 100 C CB -0.645 26.964 27.740 -0.219 0.000 2.060 100 C HN 0.555 nan 8.230 nan 0.000 0.498 101 E N 1.501 121.717 120.200 0.027 0.000 2.072 101 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 101 E C 2.020 178.647 176.600 0.045 0.000 0.985 101 E CA 1.311 57.733 56.400 0.037 0.000 0.801 101 E CB -0.042 29.669 29.700 0.018 0.000 0.750 101 E HN 0.320 nan 8.360 nan 0.000 0.452 102 K N 0.801 121.222 120.400 0.035 0.000 2.365 102 K HA -0.089 4.231 4.320 -0.000 0.000 0.199 102 K C 1.522 178.157 176.600 0.058 0.000 1.045 102 K CA 1.031 57.339 56.287 0.035 0.000 0.962 102 K CB -0.046 32.465 32.500 0.018 0.000 0.759 102 K HN 0.384 nan 8.250 nan 0.000 0.469 103 D N -0.366 120.095 120.400 0.102 0.000 2.255 103 D HA -0.091 4.549 4.640 -0.000 0.000 0.224 103 D C 1.308 177.663 176.300 0.092 0.000 0.997 103 D CA 1.938 56.016 54.000 0.130 0.000 0.906 103 D CB 0.437 41.412 40.800 0.292 0.000 1.047 103 D HN 0.240 nan 8.370 nan 0.000 0.458 104 G N -0.507 108.371 108.800 0.131 0.000 2.234 104 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.235 104 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.235 104 G C 1.230 176.154 174.900 0.040 0.000 0.997 104 G CA 1.307 46.453 45.100 0.077 0.000 0.623 104 G HN 0.555 nan 8.290 nan 0.000 0.514 105 T N -1.324 113.210 114.554 -0.033 0.000 3.043 105 T HA 0.389 4.739 4.350 -0.000 0.000 0.263 105 T C 1.049 175.643 174.700 -0.177 0.000 1.094 105 T CA 0.421 62.428 62.100 -0.155 0.000 1.127 105 T CB -0.131 68.566 68.868 -0.285 0.000 0.905 105 T HN 0.277 nan 8.240 nan 0.000 0.490 106 F N 2.755 122.698 119.950 -0.012 0.000 2.495 106 F HA 0.291 4.818 4.527 -0.000 0.000 0.365 106 F C 1.326 177.113 175.800 -0.021 0.000 1.090 106 F CA -0.740 57.248 58.000 -0.020 0.000 1.235 106 F CB 0.625 39.615 39.000 -0.017 0.000 1.119 106 F HN 0.002 nan 8.300 nan 0.000 0.562 107 D N 1.190 121.683 120.400 0.154 0.000 2.213 107 D HA -0.018 4.622 4.640 -0.000 0.000 0.205 107 D C 0.062 176.398 176.300 0.060 0.000 0.961 107 D CA 1.057 55.101 54.000 0.073 0.000 0.853 107 D CB 0.020 40.839 40.800 0.031 0.000 0.967 107 D HN 0.653 nan 8.370 nan 0.000 0.496 108 N N -0.819 117.938 118.700 0.095 0.000 3.127 108 N HA 0.250 4.990 4.740 -0.000 0.000 0.239 108 N C -1.712 173.840 175.510 0.070 0.000 1.407 108 N CA -0.652 52.417 53.050 0.031 0.000 0.891 108 N CB 0.911 39.393 38.487 -0.009 0.000 1.447 108 N HN -0.231 nan 8.380 nan 0.000 0.507 109 I N 0.681 121.243 120.570 -0.013 0.000 2.474 109 I HA 0.576 4.746 4.170 -0.000 0.000 0.294 109 I C -1.027 175.186 176.117 0.159 0.000 1.005 109 I CA -0.958 60.363 61.300 0.035 0.000 1.113 109 I CB 1.219 39.190 38.000 -0.049 0.000 1.289 109 I HN 0.803 nan 8.210 nan 0.000 0.436 110 Y N 5.961 126.294 120.300 0.054 0.000 2.689 110 Y HA 0.874 5.424 4.550 -0.000 0.000 0.333 110 Y C -1.564 174.331 175.900 -0.008 0.000 1.190 110 Y CA -1.258 56.877 58.100 0.059 0.000 1.063 110 Y CB 1.755 40.230 38.460 0.026 0.000 1.294 110 Y HN 0.558 nan 8.280 nan 0.000 0.466 111 L N -0.985 120.117 121.223 -0.203 0.000 2.947 111 L HA 0.638 4.978 4.340 -0.000 0.000 0.267 111 L C -2.277 174.409 176.870 -0.306 0.000 1.004 111 L CA -1.063 53.518 54.840 -0.433 0.000 0.937 111 L CB 2.070 43.815 42.059 -0.523 0.000 1.496 111 L HN 0.857 nan 8.230 nan 0.000 0.409 112 H N 0.059 119.106 119.070 -0.038 0.000 2.459 112 H HA 0.799 5.355 4.556 -0.000 0.000 0.332 112 H C -0.770 174.608 175.328 0.084 0.000 1.094 112 H CA -0.532 55.495 56.048 -0.034 0.000 1.224 112 H CB 2.178 31.794 29.762 -0.244 0.000 1.449 112 H HN 0.514 nan 8.280 nan 0.000 0.484 113 V N 3.056 123.101 119.914 0.219 0.000 2.628 113 V HA 0.164 4.284 4.120 -0.000 0.000 0.306 113 V C -0.027 176.269 176.094 0.338 0.000 1.045 113 V CA -0.930 61.527 62.300 0.262 0.000 0.905 113 V CB 1.967 33.911 31.823 0.201 0.000 0.997 113 V HN 0.758 nan 8.190 nan 0.000 0.436 114 Q N 2.102 122.086 119.800 0.307 0.000 2.337 114 Q HA 0.144 4.484 4.340 -0.000 0.000 0.270 114 Q C 1.291 177.384 176.000 0.154 0.000 1.002 114 Q CA 0.007 55.964 55.803 0.258 0.000 0.888 114 Q CB 0.857 29.605 28.738 0.016 0.000 1.222 114 Q HN 0.781 nan 8.270 nan 0.000 0.400 115 I N 0.391 120.990 120.570 0.049 0.000 2.530 115 I HA -0.214 3.956 4.170 -0.000 0.000 0.257 115 I C 1.473 177.655 176.117 0.107 0.000 1.179 115 I CA 1.545 62.807 61.300 -0.064 0.000 1.440 115 I CB -0.258 37.569 38.000 -0.288 0.000 1.087 115 I HN 0.472 nan 8.210 nan 0.000 0.440 116 S N 0.108 115.858 115.700 0.083 0.000 2.603 116 S HA 0.032 4.502 4.470 -0.000 0.000 0.220 116 S C 1.042 175.692 174.600 0.083 0.000 0.967 116 S CA -0.105 58.141 58.200 0.076 0.000 0.920 116 S CB -0.756 62.471 63.200 0.044 0.000 0.773 116 S HN 0.503 nan 8.310 nan 0.000 0.529 117 N N 2.602 121.370 118.700 0.113 0.000 2.968 117 N HA 0.163 4.904 4.740 -0.000 0.000 0.271 117 N C 0.769 176.354 175.510 0.125 0.000 1.174 117 N CA -0.007 53.108 53.050 0.108 0.000 1.096 117 N CB 0.022 38.587 38.487 0.130 0.000 1.403 117 N HN 0.468 nan 8.380 nan 0.000 0.522 118 E N 0.154 120.412 120.200 0.096 0.000 2.070 118 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 118 E C 1.349 178.005 176.600 0.094 0.000 1.004 118 E CA 1.076 57.530 56.400 0.091 0.000 0.805 118 E CB 0.121 29.858 29.700 0.063 0.000 0.744 118 E HN 0.493 nan 8.360 nan 0.000 0.451 119 S N 0.196 115.940 115.700 0.074 0.000 2.353 119 S HA -0.217 4.253 4.470 -0.000 0.000 0.222 119 S C 2.089 176.757 174.600 0.113 0.000 1.035 119 S CA 1.568 59.806 58.200 0.063 0.000 1.025 119 S CB -0.165 63.042 63.200 0.012 0.000 0.902 119 S HN 0.346 nan 8.310 nan 0.000 0.440 120 A N 0.988 123.893 122.820 0.142 0.000 1.930 120 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 120 A C 2.128 179.924 177.584 0.353 0.000 1.175 120 A CA 1.344 53.537 52.037 0.261 0.000 0.627 120 A CB -0.718 18.463 19.000 0.301 0.000 0.815 120 A HN 0.640 nan 8.150 nan 0.000 0.443 121 I N 0.073 120.791 120.570 0.247 0.000 2.142 121 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 121 I C 1.904 178.128 176.117 0.178 0.000 1.078 121 I CA 1.555 62.976 61.300 0.202 0.000 1.343 121 I CB -0.562 37.515 38.000 0.127 0.000 1.046 121 I HN 0.220 nan 8.210 nan 0.000 0.405 122 D N 0.689 121.180 120.400 0.151 0.000 2.133 122 D HA -0.233 4.407 4.640 -0.000 0.000 0.195 122 D C 1.895 178.289 176.300 0.158 0.000 0.997 122 D CA 1.422 55.498 54.000 0.128 0.000 0.840 122 D CB -0.425 40.440 40.800 0.107 0.000 0.947 122 D HN 0.289 nan 8.370 nan 0.000 0.452 123 F N 0.593 120.554 119.950 0.018 0.000 2.051 123 F HA -0.237 4.290 4.527 -0.000 0.000 0.296 123 F C 2.188 177.984 175.800 -0.006 0.000 1.122 123 F CA 1.348 59.323 58.000 -0.041 0.000 1.201 123 F CB -0.739 38.129 39.000 -0.220 0.000 0.978 123 F HN -0.095 nan 8.300 nan 0.000 0.472 124 Y N 0.651 120.883 120.300 -0.114 0.000 2.181 124 Y HA -0.130 4.420 4.550 -0.000 0.000 0.288 124 Y C 2.667 178.568 175.900 0.001 0.000 1.146 124 Y CA 1.806 59.699 58.100 -0.345 0.000 1.164 124 Y CB -0.749 37.432 38.460 -0.465 0.000 0.982 124 Y HN -0.010 nan 8.280 nan 0.000 0.515 125 R N 0.188 120.805 120.500 0.195 0.000 2.152 125 R HA -0.182 4.158 4.340 -0.000 0.000 0.232 125 R C 2.235 178.599 176.300 0.108 0.000 1.117 125 R CA 1.283 57.484 56.100 0.169 0.000 0.981 125 R CB -0.232 30.134 30.300 0.109 0.000 0.870 125 R HN 0.301 nan 8.270 nan 0.000 0.451 126 K N 0.204 120.630 120.400 0.043 0.000 2.147 126 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 126 K C 0.947 177.430 176.600 -0.195 0.000 1.049 126 K CA 1.204 57.433 56.287 -0.097 0.000 0.936 126 K CB 0.054 32.451 32.500 -0.171 0.000 0.722 126 K HN 0.090 nan 8.250 nan 0.000 0.446 127 F N -0.127 119.789 119.950 -0.057 0.000 2.731 127 F HA 0.177 4.704 4.527 -0.000 0.000 0.304 127 F C 1.341 177.240 175.800 0.165 0.000 1.133 127 F CA 0.558 58.586 58.000 0.047 0.000 1.380 127 F CB 0.830 39.852 39.000 0.036 0.000 1.079 127 F HN 0.269 nan 8.300 nan 0.000 0.550 128 G N -0.240 108.711 108.800 0.250 0.000 2.157 128 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.239 128 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.239 128 G C 0.249 175.230 174.900 0.135 0.000 0.982 128 G CA -0.653 44.528 45.100 0.135 0.000 0.650 128 G HN 0.236 nan 8.290 nan 0.000 0.527 129 F N 1.358 121.365 119.950 0.094 0.000 2.518 129 F HA 0.478 5.005 4.527 -0.000 0.000 0.359 129 F C 1.108 176.934 175.800 0.043 0.000 1.118 129 F CA 0.250 58.295 58.000 0.075 0.000 1.287 129 F CB 0.659 39.731 39.000 0.120 0.000 1.132 129 F HN 0.026 nan 8.300 nan 0.000 0.587 130 E N 2.893 123.185 120.200 0.154 0.000 2.212 130 E HA 0.385 4.735 4.350 -0.000 0.000 0.268 130 E C -0.799 175.839 176.600 0.063 0.000 0.902 130 E CA -0.961 55.487 56.400 0.080 0.000 0.779 130 E CB 2.111 31.826 29.700 0.025 0.000 1.172 130 E HN 0.434 nan 8.360 nan 0.000 0.409 131 I N 4.721 125.300 120.570 0.015 0.000 2.505 131 I HA 0.001 4.171 4.170 -0.000 0.000 0.287 131 I C 1.256 177.375 176.117 0.003 0.000 1.104 131 I CA 0.559 61.848 61.300 -0.018 0.000 1.387 131 I CB 0.126 38.038 38.000 -0.147 0.000 1.404 131 I HN 0.533 nan 8.210 nan 0.000 0.528 132 I N 3.060 123.640 120.570 0.017 0.000 4.139 132 I HA 0.364 4.534 4.170 -0.000 0.000 0.335 132 I C 0.303 176.428 176.117 0.015 0.000 1.327 132 I CA -0.029 61.274 61.300 0.005 0.000 1.112 132 I CB 0.147 38.137 38.000 -0.016 0.000 1.058 132 I HN 0.645 nan 8.210 nan 0.000 0.396 133 E N 0.038 120.264 120.200 0.042 0.000 2.403 133 E HA 0.400 4.750 4.350 -0.000 0.000 0.280 133 E C -1.306 175.363 176.600 0.115 0.000 1.101 133 E CA -0.937 55.499 56.400 0.060 0.000 0.856 133 E CB 1.108 30.826 29.700 0.030 0.000 1.303 133 E HN -0.068 nan 8.360 nan 0.000 0.441 134 T N 0.892 115.511 114.554 0.109 0.000 2.864 134 T HA 0.283 4.633 4.350 -0.000 0.000 0.310 134 T C -0.863 173.864 174.700 0.044 0.000 1.040 134 T CA -0.716 61.444 62.100 0.100 0.000 0.977 134 T CB 1.034 69.971 68.868 0.115 0.000 0.976 134 T HN 0.303 nan 8.240 nan 0.000 0.459 135 K N 3.281 123.698 120.400 0.029 0.000 2.312 135 K HA 0.280 4.600 4.320 -0.000 0.000 0.287 135 K C 0.072 176.696 176.600 0.040 0.000 1.062 135 K CA -0.605 55.705 56.287 0.038 0.000 0.934 135 K CB 0.299 32.821 32.500 0.037 0.000 1.027 135 K HN 0.552 nan 8.250 nan 0.000 0.478 136 K N 3.064 123.489 120.400 0.042 0.000 2.270 136 K HA 0.188 4.508 4.320 -0.000 0.000 0.276 136 K C 0.112 176.738 176.600 0.043 0.000 1.023 136 K CA -0.157 56.153 56.287 0.037 0.000 0.955 136 K CB 0.430 32.947 32.500 0.027 0.000 0.975 136 K HN 0.755 nan 8.250 nan 0.000 0.471 137 N N 1.798 120.523 118.700 0.042 0.000 2.740 137 N HA -0.257 4.483 4.740 -0.000 0.000 0.248 137 N C 0.038 175.543 175.510 -0.008 0.000 1.062 137 N CA 0.709 53.774 53.050 0.026 0.000 0.704 137 N CB -1.289 37.202 38.487 0.007 0.000 0.968 137 N HN 0.638 nan 8.380 nan 0.000 0.547 138 Y N 0.203 120.401 120.300 -0.170 0.000 2.220 138 Y HA -0.053 4.497 4.550 -0.000 0.000 0.291 138 Y C 0.464 176.084 175.900 -0.468 0.000 1.129 138 Y CA 1.379 59.255 58.100 -0.374 0.000 1.161 138 Y CB 0.153 38.285 38.460 -0.548 0.000 0.997 138 Y HN 0.188 nan 8.280 nan 0.000 0.522 139 Y N 0.413 120.696 120.300 -0.027 0.000 2.313 139 Y HA 0.446 4.996 4.550 -0.000 0.000 0.332 139 Y C 1.279 177.117 175.900 -0.102 0.000 1.071 139 Y CA -0.130 57.904 58.100 -0.109 0.000 1.169 139 Y CB 0.881 39.339 38.460 -0.004 0.000 1.192 139 Y HN -0.029 nan 8.280 nan 0.000 0.487 140 K N 2.098 122.497 120.400 -0.002 0.000 2.314 140 K HA 0.151 4.471 4.320 -0.000 0.000 0.198 140 K C 1.931 178.527 176.600 -0.008 0.000 1.045 140 K CA 1.280 57.546 56.287 -0.035 0.000 0.988 140 K CB -0.438 32.013 32.500 -0.083 0.000 0.783 140 K HN 0.771 nan 8.250 nan 0.000 0.484 141 R N 0.573 121.077 120.500 0.006 0.000 2.225 141 R HA 0.471 4.811 4.340 -0.000 0.000 0.194 141 R C 1.541 177.842 176.300 0.001 0.000 0.949 141 R CA 0.622 56.718 56.100 -0.007 0.000 1.088 141 R CB -0.605 29.678 30.300 -0.029 0.000 1.106 141 R HN 0.782 nan 8.270 nan 0.000 0.566 142 I N -1.640 118.936 120.570 0.011 0.000 3.110 142 I HA 0.589 4.759 4.170 -0.000 0.000 0.314 142 I C -0.642 175.489 176.117 0.023 0.000 1.020 142 I CA -0.804 60.491 61.300 -0.008 0.000 1.169 142 I CB 1.650 39.606 38.000 -0.072 0.000 1.437 142 I HN 0.208 nan 8.210 nan 0.000 0.595 143 E N 1.933 122.137 120.200 0.007 0.000 2.292 143 E HA 0.456 4.806 4.350 -0.000 0.000 0.272 143 E C -2.493 174.116 176.600 0.015 0.000 0.881 143 E CA -1.899 54.516 56.400 0.024 0.000 0.754 143 E CB 1.863 31.573 29.700 0.016 0.000 1.201 143 E HN 0.559 nan 8.360 nan 0.000 0.425 144 P HA 0.058 nan 4.420 nan 0.000 0.272 144 P C -0.241 177.133 177.300 0.124 0.000 1.223 144 P CA -0.092 63.044 63.100 0.061 0.000 0.784 144 P CB 1.091 32.823 31.700 0.053 0.000 0.923 145 A N 1.319 124.217 122.820 0.129 0.000 2.072 145 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 145 A C 0.626 178.347 177.584 0.228 0.000 1.156 145 A CA 0.586 52.738 52.037 0.191 0.000 0.701 145 A CB -0.479 18.581 19.000 0.100 0.000 0.816 145 A HN 0.507 nan 8.150 nan 0.000 0.458 146 D N 0.102 120.591 120.400 0.147 0.000 2.339 146 D HA 0.520 5.160 4.640 -0.000 0.000 0.245 146 D C -0.134 176.235 176.300 0.115 0.000 1.115 146 D CA 0.758 54.810 54.000 0.086 0.000 0.917 146 D CB 1.209 42.014 40.800 0.009 0.000 1.192 146 D HN 0.275 nan 8.370 nan 0.000 0.428 147 A N 2.018 124.853 122.820 0.025 0.000 2.381 147 A HA 0.359 4.679 4.320 -0.000 0.000 0.299 147 A C -0.671 176.889 177.584 -0.040 0.000 1.049 147 A CA -0.780 51.275 52.037 0.030 0.000 0.715 147 A CB 0.868 19.798 19.000 -0.117 0.000 1.222 147 A HN 0.498 nan 8.150 nan 0.000 0.428 148 H N 0.953 120.077 119.070 0.090 0.000 2.732 148 H HA 0.277 4.833 4.556 -0.000 0.000 0.351 148 H C -0.185 175.139 175.328 -0.007 0.000 1.090 148 H CA 0.306 56.382 56.048 0.046 0.000 1.431 148 H CB 1.234 31.032 29.762 0.060 0.000 1.447 148 H HN 0.316 nan 8.280 nan 0.000 0.582 149 V N 5.731 125.701 119.914 0.094 0.000 2.383 149 V HA 0.153 4.273 4.120 -0.000 0.000 0.275 149 V C 0.435 176.542 176.094 0.021 0.000 1.036 149 V CA -0.457 61.813 62.300 -0.050 0.000 0.889 149 V CB 0.939 32.710 31.823 -0.086 0.000 0.985 149 V HN 0.429 nan 8.190 nan 0.000 0.459 150 L N 5.258 126.491 121.223 0.017 0.000 2.295 150 L HA 0.628 4.968 4.340 -0.000 0.000 0.285 150 L C -0.131 176.856 176.870 0.195 0.000 1.035 150 L CA 0.035 54.933 54.840 0.097 0.000 0.806 150 L CB 1.540 43.618 42.059 0.031 0.000 1.214 150 L HN 0.669 nan 8.230 nan 0.000 0.426 151 Q N 3.802 123.696 119.800 0.156 0.000 2.331 151 Q HA 0.374 4.714 4.340 -0.000 0.000 0.272 151 Q C -1.502 174.364 176.000 -0.223 0.000 1.062 151 Q CA -0.900 54.922 55.803 0.032 0.000 0.806 151 Q CB 2.498 31.237 28.738 0.002 0.000 1.312 151 Q HN 0.460 nan 8.270 nan 0.000 0.431 152 K N 3.427 123.470 120.400 -0.595 0.000 2.265 152 K HA 0.347 4.667 4.320 -0.000 0.000 0.267 152 K C -0.795 175.621 176.600 -0.306 0.000 0.994 152 K CA -0.516 55.394 56.287 -0.628 0.000 0.860 152 K CB 0.961 32.762 32.500 -1.165 0.000 1.099 152 K HN 0.615 nan 8.250 nan 0.000 0.448 153 N N 4.406 122.997 118.700 -0.182 0.000 2.530 153 N HA 0.125 4.865 4.740 -0.000 0.000 0.273 153 N C 0.484 175.944 175.510 -0.084 0.000 1.173 153 N CA 0.076 53.064 53.050 -0.103 0.000 0.967 153 N CB 1.157 39.602 38.487 -0.070 0.000 1.109 153 N HN 0.562 nan 8.380 nan 0.000 0.453 154 L N 1.402 122.599 121.223 -0.043 0.000 2.519 154 L HA 0.141 4.481 4.340 -0.000 0.000 0.194 154 L C 1.338 178.207 176.870 -0.001 0.000 1.072 154 L CA 0.427 55.256 54.840 -0.018 0.000 0.845 154 L CB -0.511 41.556 42.059 0.013 0.000 1.138 154 L HN 0.421 nan 8.230 nan 0.000 0.487 155 K N 0.000 120.404 120.400 0.007 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.290 56.287 0.005 0.000 0.838 155 K CB 0.000 32.507 32.500 0.011 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543