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 3i9e_1_Q DATA FIRST_RESID 2 DATA SEQUENCE ARLTAYERRK FRVRNRIKRT GRLRLSVFRS LKHIYAQIID DEKGVTLVSA DATA SEQUENCE SSLALKLKGN KTEVARQVGR ALAEKALALG IKQVAFDRGP YKYHGRVKAL DATA SEQUENCE AEGAREGGLE F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.010 19.000 0.017 0.000 0.831 3 R N -0.320 120.193 120.500 0.022 0.000 2.643 3 R HA 0.700 5.040 4.340 0.000 0.000 0.272 3 R C -0.967 175.354 176.300 0.036 0.000 0.995 3 R CA -0.547 55.568 56.100 0.026 0.000 1.032 3 R CB 0.556 30.871 30.300 0.026 0.000 1.126 3 R HN 1.421 nan 8.270 nan 0.000 0.505 4 L N 1.847 123.096 121.223 0.044 0.000 3.133 4 L HA -0.222 4.118 4.340 0.000 0.000 0.532 4 L C 0.010 176.912 176.870 0.052 0.000 1.002 4 L CA 1.453 56.328 54.840 0.057 0.000 1.276 4 L CB -0.866 41.242 42.059 0.082 0.000 1.195 4 L HN 0.979 nan 8.230 nan 0.000 0.594 5 T N 1.010 115.598 114.554 0.057 0.000 2.802 5 T HA 0.539 4.889 4.350 0.000 0.000 0.305 5 T C 1.427 176.169 174.700 0.070 0.000 1.053 5 T CA -0.015 62.126 62.100 0.067 0.000 1.058 5 T CB 1.264 70.189 68.868 0.095 0.000 0.988 5 T HN 0.908 nan 8.240 nan 0.000 0.539 6 A N 1.139 124.001 122.820 0.069 0.000 1.972 6 A HA 0.009 4.329 4.320 0.000 0.000 0.219 6 A C 1.993 179.604 177.584 0.044 0.000 1.169 6 A CA 1.572 53.639 52.037 0.050 0.000 0.635 6 A CB -1.398 17.631 19.000 0.049 0.000 0.810 6 A HN 1.002 nan 8.150 nan 0.000 0.446 7 Y N 0.896 121.166 120.300 -0.050 0.000 2.060 7 Y HA -0.252 4.298 4.550 0.000 0.000 0.276 7 Y C 2.325 178.147 175.900 -0.131 0.000 1.127 7 Y CA 2.382 60.430 58.100 -0.086 0.000 1.104 7 Y CB -0.476 37.938 38.460 -0.076 0.000 0.983 7 Y HN 0.456 nan 8.280 nan 0.000 0.483 8 E N 0.079 120.264 120.200 -0.025 0.000 2.086 8 E HA -0.318 4.032 4.350 0.000 0.000 0.200 8 E C 2.301 178.740 176.600 -0.270 0.000 1.012 8 E CA 1.704 57.967 56.400 -0.229 0.000 0.812 8 E CB -0.298 29.355 29.700 -0.080 0.000 0.743 8 E HN 0.501 nan 8.360 nan 0.000 0.453 9 R N 0.599 121.063 120.500 -0.058 0.000 2.088 9 R HA -0.132 4.208 4.340 0.000 0.000 0.232 9 R C 2.510 178.805 176.300 -0.009 0.000 1.136 9 R CA 1.722 57.853 56.100 0.051 0.000 0.926 9 R CB -0.248 30.081 30.300 0.047 0.000 0.837 9 R HN 0.073 nan 8.270 nan 0.000 0.429 10 R N 0.804 121.249 120.500 -0.093 0.000 2.112 10 R HA -0.170 4.170 4.340 0.000 0.000 0.242 10 R C 1.194 177.393 176.300 -0.169 0.000 1.137 10 R CA 1.421 57.449 56.100 -0.121 0.000 0.944 10 R CB -0.323 29.878 30.300 -0.165 0.000 0.857 10 R HN 0.054 nan 8.270 nan 0.000 0.435 11 K N -0.118 120.081 120.400 -0.335 0.000 2.111 11 K HA 0.006 4.326 4.320 0.000 0.000 0.249 11 K C -0.521 175.912 176.600 -0.278 0.000 1.157 11 K CA 0.342 56.401 56.287 -0.382 0.000 1.048 11 K CB -0.078 32.032 32.500 -0.651 0.000 1.498 11 K HN 0.223 nan 8.250 nan 0.000 0.344 12 F N 0.046 119.910 119.950 -0.142 0.000 1.722 12 F HA -0.088 4.439 4.527 0.000 0.000 0.261 12 F C 0.381 176.132 175.800 -0.081 0.000 1.255 12 F CA -0.820 57.120 58.000 -0.099 0.000 1.264 12 F CB 0.085 39.034 39.000 -0.084 0.000 2.034 12 F HN 0.270 nan 8.300 nan 0.000 0.117 13 R N 2.474 123.067 120.500 0.155 0.000 4.154 13 R HA 0.296 4.636 4.340 0.000 0.000 0.186 13 R C 0.012 176.323 176.300 0.018 0.000 1.750 13 R CA 1.055 57.186 56.100 0.052 0.000 1.431 13 R CB 0.192 30.515 30.300 0.037 0.000 1.383 13 R HN 0.434 nan 8.270 nan 0.000 0.788 14 V N 1.774 121.698 119.914 0.015 0.000 3.734 14 V HA -0.112 4.008 4.120 0.000 0.000 0.239 14 V C 1.283 177.368 176.094 -0.015 0.000 1.716 14 V CA 0.548 62.841 62.300 -0.010 0.000 0.868 14 V CB -0.673 31.129 31.823 -0.035 0.000 0.887 14 V HN 0.493 nan 8.190 nan 0.000 0.451 15 R N 1.563 122.064 120.500 0.002 0.000 2.075 15 R HA 0.119 4.459 4.340 0.000 0.000 0.226 15 R C 1.773 178.086 176.300 0.021 0.000 1.114 15 R CA 2.508 58.610 56.100 0.003 0.000 0.972 15 R CB -0.523 29.794 30.300 0.029 0.000 0.869 15 R HN 0.721 nan 8.270 nan 0.000 0.437 16 N N 0.500 119.224 118.700 0.040 0.000 2.106 16 N HA -0.177 4.563 4.740 0.000 0.000 0.188 16 N C 1.700 177.205 175.510 -0.008 0.000 1.029 16 N CA 1.470 54.522 53.050 0.003 0.000 0.848 16 N CB -0.385 38.082 38.487 -0.032 0.000 1.007 16 N HN 0.160 nan 8.380 nan 0.000 0.423 17 R N 1.806 122.303 120.500 -0.006 0.000 2.097 17 R HA -0.049 4.291 4.340 0.000 0.000 0.236 17 R C 2.131 178.428 176.300 -0.006 0.000 1.135 17 R CA 1.360 57.456 56.100 -0.007 0.000 0.934 17 R CB -0.869 29.428 30.300 -0.005 0.000 0.846 17 R HN 0.135 nan 8.270 nan 0.000 0.431 18 I N 0.916 121.481 120.570 -0.009 0.000 2.099 18 I HA -0.225 3.945 4.170 0.000 0.000 0.239 18 I C 1.104 177.218 176.117 -0.006 0.000 1.066 18 I CA 1.360 62.654 61.300 -0.009 0.000 1.324 18 I CB -0.755 37.229 38.000 -0.028 0.000 1.037 18 I HN 0.280 nan 8.210 nan 0.000 0.401 19 K N 0.257 120.652 120.400 -0.008 0.000 2.274 19 K HA -0.161 4.159 4.320 0.000 0.000 0.255 19 K C 1.327 177.924 176.600 -0.004 0.000 1.005 19 K CA 0.417 56.701 56.287 -0.005 0.000 0.864 19 K CB 0.308 32.806 32.500 -0.004 0.000 1.013 19 K HN 0.110 nan 8.250 nan 0.000 0.519 20 R N -0.645 119.853 120.500 -0.003 0.000 3.471 20 R HA -0.215 4.125 4.340 0.000 0.000 0.317 20 R C 0.569 176.870 176.300 0.002 0.000 0.656 20 R CA 2.602 58.700 56.100 -0.004 0.000 1.624 20 R CB -2.726 27.568 30.300 -0.010 0.000 1.657 20 R HN 0.901 nan 8.270 nan 0.000 0.468 21 T N -0.807 113.750 114.554 0.006 0.000 3.500 21 T HA 0.456 4.806 4.350 0.000 0.000 0.244 21 T C 1.388 176.099 174.700 0.018 0.000 0.962 21 T CA 1.257 63.364 62.100 0.012 0.000 0.932 21 T CB -0.023 68.855 68.868 0.016 0.000 1.096 21 T HN 1.047 nan 8.240 nan 0.000 0.617 22 G N 2.460 111.269 108.800 0.015 0.000 3.879 22 G HA2 -0.358 3.602 3.960 0.000 0.000 0.318 22 G HA3 -0.358 3.602 3.960 0.000 0.000 0.318 22 G C 0.292 175.208 174.900 0.027 0.000 1.344 22 G CA -0.126 44.985 45.100 0.020 0.000 1.024 22 G HN 0.820 nan 8.290 nan 0.000 0.681 23 R N 0.322 120.844 120.500 0.038 0.000 2.371 23 R HA -0.094 4.246 4.340 0.000 0.000 0.289 23 R C 0.462 176.790 176.300 0.047 0.000 0.958 23 R CA 0.518 56.649 56.100 0.052 0.000 1.038 23 R CB -0.199 30.144 30.300 0.072 0.000 0.807 23 R HN 0.437 nan 8.270 nan 0.000 0.431 24 L N 3.123 124.381 121.223 0.059 0.000 2.477 24 L HA 0.093 4.433 4.340 0.000 0.000 0.272 24 L C 1.193 178.092 176.870 0.047 0.000 1.157 24 L CA 0.554 55.425 54.840 0.052 0.000 0.889 24 L CB 0.239 42.335 42.059 0.063 0.000 1.158 24 L HN 0.514 nan 8.230 nan 0.000 0.473 25 R N 3.827 124.341 120.500 0.023 0.000 2.401 25 R HA 0.235 4.575 4.340 0.000 0.000 0.299 25 R C -0.440 175.861 176.300 0.002 0.000 1.064 25 R CA -0.283 55.816 56.100 -0.002 0.000 1.000 25 R CB 0.409 30.698 30.300 -0.017 0.000 0.973 25 R HN 0.586 nan 8.270 nan 0.000 0.438 26 L N 4.447 125.656 121.223 -0.022 0.000 2.360 26 L HA 0.332 4.672 4.340 0.000 0.000 0.265 26 L C -0.980 175.838 176.870 -0.087 0.000 1.066 26 L CA -0.166 54.675 54.840 0.000 0.000 0.929 26 L CB 1.266 43.368 42.059 0.073 0.000 1.306 26 L HN 0.633 nan 8.230 nan 0.000 0.434 27 S N 2.929 118.606 115.700 -0.039 0.000 2.510 27 S HA 0.350 4.820 4.470 0.000 0.000 0.279 27 S C -0.108 174.514 174.600 0.036 0.000 1.284 27 S CA -0.437 57.742 58.200 -0.034 0.000 1.059 27 S CB 1.094 64.293 63.200 -0.002 0.000 0.901 27 S HN 0.414 nan 8.310 nan 0.000 0.491 28 V N 5.014 124.949 119.914 0.034 0.000 2.459 28 V HA 0.464 4.584 4.120 0.000 0.000 0.295 28 V C -0.595 175.699 176.094 0.333 0.000 1.029 28 V CA -0.685 61.696 62.300 0.135 0.000 0.874 28 V CB 1.144 32.999 31.823 0.053 0.000 0.985 28 V HN 0.864 nan 8.190 nan 0.000 0.438 29 F N 5.769 125.813 119.950 0.158 0.000 2.513 29 F HA 0.551 5.078 4.527 0.000 0.000 0.358 29 F C 0.209 176.048 175.800 0.065 0.000 1.118 29 F CA -0.856 57.282 58.000 0.230 0.000 1.037 29 F CB 0.669 39.840 39.000 0.286 0.000 1.276 29 F HN 0.473 nan 8.300 nan 0.000 0.446 30 R N 4.836 124.977 120.500 -0.599 0.000 2.202 30 R HA 0.428 4.768 4.340 0.000 0.000 0.334 30 R C -0.637 175.266 176.300 -0.662 0.000 1.036 30 R CA -0.213 55.443 56.100 -0.740 0.000 0.878 30 R CB 1.068 30.815 30.300 -0.921 0.000 1.067 30 R HN 0.695 nan 8.270 nan 0.000 0.457 31 S N 3.729 119.090 115.700 -0.565 0.000 2.747 31 S HA 0.288 4.758 4.470 0.000 0.000 0.300 31 S C 1.258 175.737 174.600 -0.203 0.000 1.121 31 S CA -1.050 56.932 58.200 -0.362 0.000 0.995 31 S CB 1.030 64.061 63.200 -0.282 0.000 1.113 31 S HN 0.643 nan 8.310 nan 0.000 0.547 32 L N -0.066 121.091 121.223 -0.109 0.000 2.376 32 L HA 0.059 4.399 4.340 0.000 0.000 0.219 32 L C 2.216 179.009 176.870 -0.128 0.000 1.133 32 L CA 1.037 55.823 54.840 -0.091 0.000 0.816 32 L CB -0.577 41.455 42.059 -0.045 0.000 0.933 32 L HN 0.744 nan 8.230 nan 0.000 0.449 33 K N -1.976 118.337 120.400 -0.146 0.000 2.273 33 K HA 0.161 4.481 4.320 0.000 0.000 0.206 33 K C 0.983 177.277 176.600 -0.509 0.000 1.072 33 K CA 0.105 56.224 56.287 -0.282 0.000 0.953 33 K CB 0.487 32.876 32.500 -0.185 0.000 1.043 33 K HN 0.237 nan 8.250 nan 0.000 0.477 34 H N -0.991 117.929 119.070 -0.250 0.000 3.641 34 H HA 0.504 5.060 4.556 0.000 0.000 0.241 34 H C -0.543 174.455 175.328 -0.550 0.000 1.629 34 H CA -0.647 55.160 56.048 -0.402 0.000 1.609 34 H CB 1.358 30.816 29.762 -0.507 0.000 1.016 34 H HN -0.011 nan 8.280 nan 0.000 0.866 35 I N -0.470 119.675 120.570 -0.709 0.000 2.721 35 I HA 0.208 4.378 4.170 0.000 0.000 0.292 35 I C -1.995 173.668 176.117 -0.755 0.000 1.674 35 I CA -0.446 60.481 61.300 -0.622 0.000 0.993 35 I CB 1.681 39.487 38.000 -0.324 0.000 1.448 35 I HN 0.436 nan 8.210 nan 0.000 0.500 36 Y N 4.479 124.777 120.300 -0.003 0.000 2.615 36 Y HA 0.871 5.421 4.550 0.000 0.000 0.341 36 Y C -0.220 175.729 175.900 0.082 0.000 1.089 36 Y CA -0.869 57.268 58.100 0.062 0.000 1.049 36 Y CB 1.933 40.462 38.460 0.115 0.000 1.296 36 Y HN 0.611 nan 8.280 nan 0.000 0.470 37 A N 1.417 124.382 122.820 0.242 0.000 2.398 37 A HA 0.718 5.038 4.320 0.000 0.000 0.301 37 A C -1.488 176.184 177.584 0.146 0.000 1.041 37 A CA -0.669 51.471 52.037 0.172 0.000 0.711 37 A CB 1.789 20.878 19.000 0.149 0.000 1.240 37 A HN 0.722 nan 8.150 nan 0.000 0.420 38 Q N 2.784 122.651 119.800 0.112 0.000 2.337 38 Q HA 0.407 4.747 4.340 0.000 0.000 0.260 38 Q C -1.384 174.652 176.000 0.059 0.000 0.982 38 Q CA -0.638 55.213 55.803 0.079 0.000 0.734 38 Q CB 1.003 29.777 28.738 0.061 0.000 1.272 38 Q HN 0.669 nan 8.270 nan 0.000 0.461 39 I N 5.811 126.420 120.570 0.065 0.000 2.421 39 I HA 0.230 4.400 4.170 0.000 0.000 0.291 39 I C 0.165 176.307 176.117 0.041 0.000 1.089 39 I CA 0.245 61.581 61.300 0.060 0.000 1.354 39 I CB -0.074 37.971 38.000 0.074 0.000 1.413 39 I HN 0.612 nan 8.210 nan 0.000 0.513 40 I N 5.200 125.788 120.570 0.031 0.000 2.693 40 I HA 0.296 4.466 4.170 0.000 0.000 0.303 40 I C -0.322 175.807 176.117 0.020 0.000 1.025 40 I CA -0.748 60.564 61.300 0.020 0.000 1.086 40 I CB 2.395 40.400 38.000 0.008 0.000 1.268 40 I HN 0.387 nan 8.210 nan 0.000 0.440 41 D N 3.463 123.873 120.400 0.017 0.000 2.438 41 D HA 0.301 4.941 4.640 0.000 0.000 0.257 41 D C -0.598 175.708 176.300 0.010 0.000 1.148 41 D CA -0.383 53.626 54.000 0.016 0.000 0.902 41 D CB 0.683 41.494 40.800 0.018 0.000 1.062 41 D HN 0.380 nan 8.370 nan 0.000 0.518 42 D N 1.550 121.954 120.400 0.008 0.000 2.314 42 D HA 0.173 4.813 4.640 0.000 0.000 0.252 42 D C 0.892 177.194 176.300 0.004 0.000 1.295 42 D CA -0.184 53.818 54.000 0.004 0.000 0.995 42 D CB 0.445 41.246 40.800 0.002 0.000 1.125 42 D HN 0.440 nan 8.370 nan 0.000 0.537 43 E N -1.878 118.323 120.200 0.002 0.000 4.584 43 E HA -0.353 3.997 4.350 0.000 0.000 0.282 43 E C 1.190 177.791 176.600 0.002 0.000 0.747 43 E CA 1.744 58.145 56.400 0.002 0.000 1.563 43 E CB -0.575 29.127 29.700 0.004 0.000 1.779 43 E HN 0.309 nan 8.360 nan 0.000 0.408 44 K N -1.012 119.390 120.400 0.003 0.000 2.325 44 K HA 0.200 4.520 4.320 0.000 0.000 0.203 44 K C 1.019 177.620 176.600 0.002 0.000 1.128 44 K CA 1.371 57.660 56.287 0.004 0.000 0.931 44 K CB 0.968 33.472 32.500 0.006 0.000 1.125 44 K HN 0.264 nan 8.250 nan 0.000 0.487 45 G N 0.359 109.161 108.800 0.002 0.000 2.138 45 G HA2 -0.145 3.815 3.960 0.000 0.000 0.193 45 G HA3 -0.145 3.815 3.960 0.000 0.000 0.193 45 G C -0.531 174.369 174.900 -0.000 0.000 0.998 45 G CA 0.042 45.142 45.100 -0.000 0.000 0.668 45 G HN 0.135 nan 8.290 nan 0.000 0.516 46 V N 0.285 120.201 119.914 0.003 0.000 2.815 46 V HA 0.817 4.937 4.120 0.000 0.000 0.314 46 V C 0.414 176.513 176.094 0.007 0.000 1.064 46 V CA -0.380 61.922 62.300 0.005 0.000 0.952 46 V CB 2.044 33.871 31.823 0.007 0.000 1.020 46 V HN 0.269 nan 8.190 nan 0.000 0.439 47 T N 3.720 118.279 114.554 0.008 0.000 2.771 47 T HA 0.501 4.851 4.350 0.000 0.000 0.281 47 T C 0.475 175.186 174.700 0.019 0.000 0.982 47 T CA -0.294 61.814 62.100 0.013 0.000 0.978 47 T CB 1.547 70.421 68.868 0.009 0.000 0.930 47 T HN 0.330 nan 8.240 nan 0.000 0.447 48 L N 3.330 124.569 121.223 0.026 0.000 2.187 48 L HA 0.299 4.639 4.340 0.000 0.000 0.197 48 L C 0.698 177.589 176.870 0.035 0.000 1.090 48 L CA 0.879 55.737 54.840 0.030 0.000 0.781 48 L CB -0.280 41.800 42.059 0.034 0.000 0.956 48 L HN 0.393 nan 8.230 nan 0.000 0.463 49 V N -0.319 119.621 119.914 0.045 0.000 2.581 49 V HA 0.646 4.766 4.120 0.000 0.000 0.303 49 V C -0.550 175.578 176.094 0.057 0.000 1.041 49 V CA -0.646 61.684 62.300 0.051 0.000 0.907 49 V CB 1.662 33.521 31.823 0.060 0.000 0.994 49 V HN 0.348 nan 8.190 nan 0.000 0.442 50 S N 2.284 118.018 115.700 0.057 0.000 2.571 50 S HA 0.918 5.388 4.470 0.000 0.000 0.284 50 S C -0.649 173.999 174.600 0.079 0.000 1.128 50 S CA -0.569 57.671 58.200 0.068 0.000 0.970 50 S CB 1.938 65.169 63.200 0.053 0.000 1.039 50 S HN 1.383 nan 8.310 nan 0.000 0.485 51 A N 2.201 125.083 122.820 0.104 0.000 2.402 51 A HA 0.857 5.177 4.320 0.000 0.000 0.291 51 A C -0.380 177.291 177.584 0.144 0.000 1.051 51 A CA -0.646 51.453 52.037 0.104 0.000 0.716 51 A CB 1.397 20.449 19.000 0.087 0.000 1.223 51 A HN 0.802 nan 8.150 nan 0.000 0.425 52 S N 0.145 115.931 115.700 0.144 0.000 2.704 52 S HA 0.647 5.117 4.470 0.000 0.000 0.296 52 S C 1.097 175.718 174.600 0.034 0.000 1.138 52 S CA 0.099 58.403 58.200 0.174 0.000 0.875 52 S CB 1.754 65.207 63.200 0.423 0.000 1.151 52 S HN 1.396 nan 8.310 nan 0.000 0.500 53 S N 0.146 115.800 115.700 -0.077 0.000 2.502 53 S HA 0.168 4.638 4.470 0.000 0.000 0.215 53 S C 1.082 175.709 174.600 0.044 0.000 1.009 53 S CA -0.182 58.008 58.200 -0.017 0.000 0.908 53 S CB -0.134 63.046 63.200 -0.034 0.000 0.801 53 S HN 0.551 nan 8.310 nan 0.000 0.505 54 L N 1.233 122.422 121.223 -0.055 0.000 2.628 54 L HA 0.542 4.882 4.340 0.000 0.000 0.229 54 L C 1.078 177.940 176.870 -0.014 0.000 1.137 54 L CA 0.743 55.483 54.840 -0.166 0.000 0.909 54 L CB -0.291 41.456 42.059 -0.519 0.000 1.137 54 L HN 0.500 nan 8.230 nan 0.000 0.470 55 A N 0.583 123.429 122.820 0.042 0.000 2.594 55 A HA 0.404 4.724 4.320 0.000 0.000 0.287 55 A C 0.680 178.287 177.584 0.038 0.000 1.227 55 A CA -0.162 51.905 52.037 0.051 0.000 0.952 55 A CB 0.025 19.075 19.000 0.084 0.000 1.161 55 A HN 0.434 nan 8.150 nan 0.000 0.524 56 L N -2.872 118.369 121.223 0.031 0.000 2.470 56 L HA 0.174 4.514 4.340 0.000 0.000 0.301 56 L C -1.118 175.768 176.870 0.027 0.000 1.276 56 L CA -0.883 53.974 54.840 0.027 0.000 0.644 56 L CB -1.253 40.822 42.059 0.027 0.000 0.965 56 L HN 0.036 nan 8.230 nan 0.000 0.516 57 K N 2.645 123.065 120.400 0.033 0.000 2.486 57 K HA 0.117 4.437 4.320 0.000 0.000 0.257 57 K C -0.203 176.414 176.600 0.028 0.000 1.024 57 K CA 1.230 57.543 56.287 0.044 0.000 1.122 57 K CB 0.147 32.670 32.500 0.039 0.000 0.758 57 K HN 0.802 nan 8.250 nan 0.000 0.461 58 L N -2.660 118.577 121.223 0.024 0.000 2.948 58 L HA 0.535 4.875 4.340 0.000 0.000 0.248 58 L C -1.197 175.663 176.870 -0.016 0.000 0.977 58 L CA -1.209 53.633 54.840 0.002 0.000 1.002 58 L CB 1.455 43.514 42.059 -0.000 0.000 1.519 58 L HN 0.782 nan 8.230 nan 0.000 0.422 59 K N 0.322 120.705 120.400 -0.029 0.000 2.412 59 K HA 0.763 5.083 4.320 0.000 0.000 0.267 59 K C -0.361 176.211 176.600 -0.046 0.000 0.923 59 K CA -0.372 55.884 56.287 -0.050 0.000 0.747 59 K CB 2.033 34.494 32.500 -0.065 0.000 1.450 59 K HN 1.552 nan 8.250 nan 0.000 0.346 60 G N 1.978 110.745 108.800 -0.055 0.000 2.321 60 G HA2 0.017 3.977 3.960 0.000 0.000 0.177 60 G HA3 0.017 3.977 3.960 0.000 0.000 0.177 60 G C -0.999 173.869 174.900 -0.054 0.000 1.072 60 G CA -0.037 45.035 45.100 -0.047 0.000 0.768 60 G HN 0.783 nan 8.290 nan 0.000 0.481 61 N N -0.387 118.272 118.700 -0.067 0.000 4.145 61 N HA -0.134 4.606 4.740 0.000 0.000 0.278 61 N C 1.287 176.745 175.510 -0.087 0.000 2.183 61 N CA 0.864 53.870 53.050 -0.072 0.000 2.692 61 N CB -0.642 37.809 38.487 -0.060 0.000 0.397 61 N HN 0.430 nan 8.380 nan 0.000 0.541 62 K N 1.027 121.364 120.400 -0.105 0.000 2.127 62 K HA -0.259 4.061 4.320 0.000 0.000 0.212 62 K C 1.821 178.352 176.600 -0.116 0.000 1.050 62 K CA 2.683 58.895 56.287 -0.125 0.000 0.929 62 K CB -0.363 32.057 32.500 -0.134 0.000 0.715 62 K HN 0.856 nan 8.250 nan 0.000 0.457 63 T N -1.263 113.229 114.554 -0.104 0.000 2.867 63 T HA -0.104 4.246 4.350 0.000 0.000 0.268 63 T C 1.746 176.394 174.700 -0.087 0.000 1.057 63 T CA 1.047 63.084 62.100 -0.105 0.000 1.136 63 T CB -0.061 68.743 68.868 -0.108 0.000 0.874 63 T HN 0.293 nan 8.240 nan 0.000 0.466 64 E N 0.554 120.710 120.200 -0.075 0.000 2.230 64 E HA 0.031 4.381 4.350 0.000 0.000 0.192 64 E C 2.322 178.888 176.600 -0.056 0.000 0.987 64 E CA 0.445 56.809 56.400 -0.059 0.000 0.841 64 E CB -0.048 29.622 29.700 -0.051 0.000 0.783 64 E HN 0.355 nan 8.360 nan 0.000 0.481 65 V N 1.603 121.476 119.914 -0.069 0.000 2.343 65 V HA -0.293 3.827 4.120 0.000 0.000 0.247 65 V C 2.391 178.448 176.094 -0.062 0.000 1.051 65 V CA 1.881 64.141 62.300 -0.067 0.000 1.036 65 V CB -0.794 30.974 31.823 -0.092 0.000 0.654 65 V HN 0.283 nan 8.190 nan 0.000 0.451 66 A N 0.436 123.211 122.820 -0.075 0.000 1.851 66 A HA -0.312 4.008 4.320 0.000 0.000 0.216 66 A C 2.402 179.967 177.584 -0.031 0.000 1.195 66 A CA 2.385 54.385 52.037 -0.062 0.000 0.622 66 A CB -0.694 18.259 19.000 -0.078 0.000 0.831 66 A HN 0.493 nan 8.150 nan 0.000 0.444 67 R N -0.408 120.071 120.500 -0.034 0.000 2.117 67 R HA -0.226 4.114 4.340 0.000 0.000 0.243 67 R C 2.368 178.664 176.300 -0.007 0.000 1.143 67 R CA 2.033 58.123 56.100 -0.017 0.000 0.968 67 R CB -0.314 29.971 30.300 -0.026 0.000 0.863 67 R HN 0.759 nan 8.270 nan 0.000 0.444 68 Q N -0.288 119.503 119.800 -0.015 0.000 1.941 68 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 68 Q C 2.137 178.139 176.000 0.004 0.000 0.982 68 Q CA 1.659 57.458 55.803 -0.007 0.000 0.839 68 Q CB -0.512 28.217 28.738 -0.014 0.000 0.904 68 Q HN 0.295 nan 8.270 nan 0.000 0.427 69 V N 1.231 121.144 119.914 -0.002 0.000 2.764 69 V HA -0.213 3.907 4.120 0.000 0.000 0.261 69 V C 1.770 177.886 176.094 0.037 0.000 1.108 69 V CA 2.266 64.573 62.300 0.012 0.000 1.129 69 V CB -0.833 30.983 31.823 -0.011 0.000 0.701 69 V HN 0.535 nan 8.190 nan 0.000 0.495 70 G N -0.217 108.607 108.800 0.039 0.000 2.425 70 G HA2 -0.156 3.804 3.960 0.000 0.000 0.213 70 G HA3 -0.156 3.804 3.960 0.000 0.000 0.213 70 G C 1.601 176.541 174.900 0.067 0.000 1.201 70 G CA 0.510 45.653 45.100 0.071 0.000 0.799 70 G HN 0.502 nan 8.290 nan 0.000 0.534 71 R N 0.787 121.313 120.500 0.043 0.000 2.159 71 R HA 0.009 4.349 4.340 0.000 0.000 0.237 71 R C 2.859 179.181 176.300 0.037 0.000 1.131 71 R CA 0.966 57.087 56.100 0.035 0.000 0.982 71 R CB -0.359 29.952 30.300 0.019 0.000 0.868 71 R HN 0.355 nan 8.270 nan 0.000 0.453 72 A N 1.793 124.635 122.820 0.038 0.000 1.873 72 A HA -0.124 4.196 4.320 0.000 0.000 0.215 72 A C 2.142 179.756 177.584 0.050 0.000 1.186 72 A CA 0.835 52.895 52.037 0.038 0.000 0.616 72 A CB -0.479 18.542 19.000 0.036 0.000 0.823 72 A HN 0.201 nan 8.150 nan 0.000 0.442 73 L N -0.394 120.868 121.223 0.066 0.000 2.017 73 L HA -0.175 4.165 4.340 0.000 0.000 0.208 73 L C 2.763 179.682 176.870 0.080 0.000 1.073 73 L CA 2.267 57.157 54.840 0.083 0.000 0.745 73 L CB -1.383 40.742 42.059 0.110 0.000 0.894 73 L HN 0.444 nan 8.230 nan 0.000 0.432 74 A N 0.081 122.948 122.820 0.078 0.000 1.849 74 A HA -0.339 3.981 4.320 0.000 0.000 0.216 74 A C 2.092 179.705 177.584 0.048 0.000 1.225 74 A CA 2.138 54.214 52.037 0.065 0.000 0.653 74 A CB -1.156 17.873 19.000 0.048 0.000 0.844 74 A HN 0.594 nan 8.150 nan 0.000 0.453 75 E N -0.281 119.941 120.200 0.036 0.000 2.094 75 E HA -0.358 3.992 4.350 0.000 0.000 0.232 75 E C 1.962 178.582 176.600 0.032 0.000 1.055 75 E CA 2.349 58.766 56.400 0.029 0.000 0.923 75 E CB -0.315 29.400 29.700 0.025 0.000 0.815 75 E HN 0.573 nan 8.360 nan 0.000 0.502 76 K N 0.027 120.448 120.400 0.036 0.000 2.148 76 K HA -0.308 4.012 4.320 0.000 0.000 0.213 76 K C 2.174 178.798 176.600 0.039 0.000 1.050 76 K CA 1.599 57.908 56.287 0.037 0.000 0.932 76 K CB -0.429 32.096 32.500 0.042 0.000 0.717 76 K HN 0.321 nan 8.250 nan 0.000 0.462 77 A N 1.834 124.683 122.820 0.048 0.000 1.834 77 A HA -0.171 4.149 4.320 0.000 0.000 0.216 77 A C 2.214 179.822 177.584 0.041 0.000 1.203 77 A CA 1.447 53.514 52.037 0.051 0.000 0.621 77 A CB -0.927 18.115 19.000 0.069 0.000 0.841 77 A HN 0.204 nan 8.150 nan 0.000 0.446 78 L N -0.756 120.489 121.223 0.036 0.000 2.030 78 L HA -0.373 3.967 4.340 0.000 0.000 0.222 78 L C 3.052 179.935 176.870 0.023 0.000 1.082 78 L CA 1.707 56.563 54.840 0.026 0.000 0.785 78 L CB -0.820 41.250 42.059 0.019 0.000 0.895 78 L HN 0.530 nan 8.230 nan 0.000 0.439 79 A N -0.239 122.594 122.820 0.022 0.000 2.042 79 A HA -0.182 4.138 4.320 0.000 0.000 0.222 79 A C 1.958 179.554 177.584 0.020 0.000 1.167 79 A CA 1.620 53.669 52.037 0.019 0.000 0.649 79 A CB -0.651 18.360 19.000 0.019 0.000 0.809 79 A HN 0.526 nan 8.150 nan 0.000 0.457 80 L N -2.109 119.128 121.223 0.024 0.000 2.653 80 L HA 0.335 4.675 4.340 0.000 0.000 0.231 80 L C 1.670 178.554 176.870 0.023 0.000 1.153 80 L CA 0.392 55.246 54.840 0.023 0.000 0.933 80 L CB -0.284 41.791 42.059 0.027 0.000 1.175 80 L HN 0.537 nan 8.230 nan 0.000 0.473 81 G N 0.103 108.916 108.800 0.023 0.000 2.308 81 G HA2 -0.242 3.718 3.960 0.000 0.000 0.221 81 G HA3 -0.242 3.718 3.960 0.000 0.000 0.221 81 G C 0.464 175.381 174.900 0.027 0.000 1.032 81 G CA -0.390 44.723 45.100 0.022 0.000 0.623 81 G HN 0.100 nan 8.290 nan 0.000 0.506 82 I N 1.358 121.948 120.570 0.034 0.000 2.996 82 I HA 0.101 4.271 4.170 0.000 0.000 0.311 82 I C 1.224 177.367 176.117 0.044 0.000 1.219 82 I CA 1.781 63.108 61.300 0.044 0.000 1.452 82 I CB 1.014 39.048 38.000 0.056 0.000 1.319 82 I HN 0.533 nan 8.210 nan 0.000 0.564 83 K N 3.641 124.071 120.400 0.049 0.000 3.105 83 K HA 0.146 4.466 4.320 0.000 0.000 0.209 83 K C -0.177 176.458 176.600 0.058 0.000 1.828 83 K CA -0.140 56.171 56.287 0.039 0.000 1.382 83 K CB 0.585 33.098 32.500 0.021 0.000 2.153 83 K HN 0.596 nan 8.250 nan 0.000 0.588 84 Q N 2.517 122.357 119.800 0.067 0.000 2.331 84 Q HA 0.307 4.647 4.340 0.000 0.000 0.257 84 Q C -0.580 175.504 176.000 0.141 0.000 0.957 84 Q CA -0.600 55.261 55.803 0.096 0.000 0.923 84 Q CB 1.933 30.713 28.738 0.069 0.000 1.212 84 Q HN 0.180 nan 8.270 nan 0.000 0.443 85 V N -1.520 118.537 119.914 0.238 0.000 3.102 85 V HA 0.812 4.932 4.120 0.000 0.000 0.312 85 V C 0.297 176.555 176.094 0.274 0.000 1.135 85 V CA -0.362 62.080 62.300 0.236 0.000 1.022 85 V CB 1.408 33.379 31.823 0.246 0.000 1.056 85 V HN 0.724 nan 8.190 nan 0.000 0.436 86 A N 1.723 124.620 122.820 0.128 0.000 1.826 86 A HA 0.482 4.802 4.320 0.000 0.000 0.214 86 A C 0.776 178.321 177.584 -0.065 0.000 1.212 86 A CA 1.670 53.741 52.037 0.058 0.000 0.605 86 A CB -0.581 18.430 19.000 0.019 0.000 0.861 86 A HN 2.228 nan 8.150 nan 0.000 0.447 87 F N -0.596 119.174 119.950 -0.301 0.000 2.167 87 F HA -0.094 4.433 4.527 0.000 0.000 0.528 87 F C -0.132 175.554 175.800 -0.190 0.000 1.297 87 F CA -0.067 57.683 58.000 -0.417 0.000 1.692 87 F CB -1.394 37.061 39.000 -0.909 0.000 2.709 87 F HN 0.470 nan 8.300 nan 0.000 0.723 88 D N 4.174 124.175 120.400 -0.665 0.000 1.538 88 D HA -0.042 4.598 4.640 0.000 0.000 0.320 88 D C 1.679 177.544 176.300 -0.727 0.000 1.219 88 D CA 2.563 56.260 54.000 -0.505 0.000 1.029 88 D CB 0.118 40.725 40.800 -0.322 0.000 1.823 88 D HN 1.130 nan 8.370 nan 0.000 0.612 89 R N -2.750 117.396 120.500 -0.591 0.000 2.628 89 R HA 0.006 4.346 4.340 0.000 0.000 0.494 89 R C 0.912 177.203 176.300 -0.016 0.000 0.637 89 R CA 1.629 57.571 56.100 -0.264 0.000 1.264 89 R CB -2.224 28.059 30.300 -0.028 0.000 2.025 89 R HN 0.543 nan 8.270 nan 0.000 0.385 90 G N 1.573 110.318 108.800 -0.091 0.000 2.512 90 G HA2 -0.373 3.587 3.960 0.000 0.000 0.936 90 G HA3 -0.373 3.587 3.960 0.000 0.000 0.936 90 G C -0.656 174.061 174.900 -0.306 0.000 1.344 90 G CA 0.951 45.938 45.100 -0.188 0.000 0.883 90 G HN 0.378 nan 8.290 nan 0.000 0.560 91 P HA -0.061 nan 4.420 nan 0.000 0.218 91 P C 0.287 177.386 177.300 -0.335 0.000 1.149 91 P CA 1.264 64.030 63.100 -0.556 0.000 0.817 91 P CB -0.171 31.023 31.700 -0.843 0.000 0.785 92 Y N 2.102 122.424 120.300 0.037 0.000 2.815 92 Y HA -0.028 4.522 4.550 0.000 0.000 0.346 92 Y C 1.507 177.469 175.900 0.104 0.000 1.267 92 Y CA -0.496 57.654 58.100 0.083 0.000 1.604 92 Y CB -1.118 37.398 38.460 0.093 0.000 1.218 92 Y HN -0.016 nan 8.280 nan 0.000 0.527 93 K N 3.409 123.937 120.400 0.214 0.000 2.485 93 K HA -0.071 4.249 4.320 0.000 0.000 0.277 93 K C -0.565 176.210 176.600 0.291 0.000 0.990 93 K CA -0.484 55.923 56.287 0.199 0.000 0.994 93 K CB 0.241 32.821 32.500 0.133 0.000 0.906 93 K HN 0.651 nan 8.250 nan 0.000 0.488 94 Y N 4.428 124.840 120.300 0.186 0.000 2.783 94 Y HA 0.014 4.564 4.550 0.000 0.000 0.359 94 Y C -0.572 175.481 175.900 0.255 0.000 1.220 94 Y CA 0.978 59.213 58.100 0.226 0.000 1.649 94 Y CB -0.453 38.120 38.460 0.188 0.000 1.273 94 Y HN 0.755 nan 8.280 nan 0.000 0.506 95 H N 2.364 121.323 119.070 -0.185 0.000 2.902 95 H HA 0.424 4.980 4.556 0.000 0.000 0.297 95 H C 1.009 176.229 175.328 -0.181 0.000 1.406 95 H CA -0.387 55.563 56.048 -0.164 0.000 1.134 95 H CB 0.638 30.387 29.762 -0.021 0.000 1.833 95 H HN 0.593 nan 8.280 nan 0.000 0.527 96 G N 1.478 109.759 108.800 -0.866 0.000 3.652 96 G HA2 -0.428 3.532 3.960 0.000 0.000 0.270 96 G HA3 -0.428 3.532 3.960 0.000 0.000 0.270 96 G C 1.343 176.072 174.900 -0.284 0.000 0.886 96 G CA 1.554 46.320 45.100 -0.556 0.000 0.746 96 G HN 0.635 nan 8.290 nan 0.000 1.316 97 R N 0.286 120.669 120.500 -0.195 0.000 2.132 97 R HA -0.182 4.158 4.340 0.000 0.000 0.233 97 R C 2.949 179.177 176.300 -0.120 0.000 1.125 97 R CA 2.640 58.649 56.100 -0.151 0.000 0.914 97 R CB -1.616 28.592 30.300 -0.153 0.000 0.845 97 R HN 0.745 nan 8.270 nan 0.000 0.431 98 V N 0.299 120.161 119.914 -0.086 0.000 2.453 98 V HA -0.263 3.857 4.120 0.000 0.000 0.252 98 V C 2.502 178.606 176.094 0.017 0.000 1.068 98 V CA 2.269 64.587 62.300 0.030 0.000 1.070 98 V CB -0.722 31.187 31.823 0.143 0.000 0.664 98 V HN 0.316 nan 8.190 nan 0.000 0.461 99 K N 1.608 121.869 120.400 -0.232 0.000 1.963 99 K HA -0.067 4.253 4.320 0.000 0.000 0.216 99 K C 2.269 178.744 176.600 -0.209 0.000 1.045 99 K CA 1.746 57.741 56.287 -0.486 0.000 0.954 99 K CB -0.807 31.318 32.500 -0.625 0.000 0.732 99 K HN 0.434 nan 8.250 nan 0.000 0.442 100 A N 1.725 124.442 122.820 -0.172 0.000 2.159 100 A HA -0.179 4.141 4.320 0.000 0.000 0.222 100 A C 2.017 179.577 177.584 -0.040 0.000 1.163 100 A CA 1.333 53.311 52.037 -0.098 0.000 0.664 100 A CB -0.673 18.264 19.000 -0.105 0.000 0.803 100 A HN 0.489 nan 8.150 nan 0.000 0.470 101 L N -1.056 120.161 121.223 -0.009 0.000 2.095 101 L HA 0.004 4.344 4.340 0.000 0.000 0.204 101 L C 2.686 179.622 176.870 0.111 0.000 1.080 101 L CA 2.162 57.041 54.840 0.065 0.000 0.759 101 L CB -1.426 40.708 42.059 0.125 0.000 0.914 101 L HN 0.406 nan 8.230 nan 0.000 0.439 102 A N 0.047 122.913 122.820 0.077 0.000 1.873 102 A HA -0.170 4.150 4.320 0.000 0.000 0.215 102 A C 1.809 179.447 177.584 0.091 0.000 1.186 102 A CA 1.345 53.413 52.037 0.051 0.000 0.616 102 A CB -0.449 18.444 19.000 -0.179 0.000 0.823 102 A HN 0.563 nan 8.150 nan 0.000 0.442 103 E N 0.002 120.223 120.200 0.034 0.000 2.331 103 E HA -0.146 4.204 4.350 0.000 0.000 0.199 103 E C 1.811 178.422 176.600 0.019 0.000 1.008 103 E CA 1.115 57.525 56.400 0.017 0.000 0.843 103 E CB -0.668 29.027 29.700 -0.008 0.000 0.761 103 E HN 0.610 nan 8.360 nan 0.000 0.507 104 G N 1.310 110.134 108.800 0.041 0.000 2.441 104 G HA2 0.032 3.992 3.960 0.000 0.000 0.212 104 G HA3 0.032 3.992 3.960 0.000 0.000 0.212 104 G C 1.728 176.667 174.900 0.064 0.000 1.164 104 G CA 0.510 45.635 45.100 0.042 0.000 0.811 104 G HN 0.377 nan 8.290 nan 0.000 0.535 105 A N 0.935 123.830 122.820 0.125 0.000 2.131 105 A HA 0.005 4.325 4.320 0.000 0.000 0.220 105 A C 1.589 179.206 177.584 0.054 0.000 1.158 105 A CA 0.743 52.883 52.037 0.171 0.000 0.665 105 A CB -0.391 18.853 19.000 0.407 0.000 0.795 105 A HN 0.517 nan 8.150 nan 0.000 0.460 106 R N -0.771 119.722 120.500 -0.012 0.000 2.288 106 R HA 0.498 4.838 4.340 0.000 0.000 0.330 106 R C -0.030 176.241 176.300 -0.049 0.000 1.069 106 R CA 0.553 56.599 56.100 -0.090 0.000 0.941 106 R CB 0.330 30.568 30.300 -0.104 0.000 0.998 106 R HN 0.153 nan 8.270 nan 0.000 0.452 107 E N 0.854 121.021 120.200 -0.055 0.000 1.490 107 E HA 0.079 4.429 4.350 0.000 0.000 0.187 107 E C -1.063 175.521 176.600 -0.027 0.000 0.769 107 E CA 0.604 56.986 56.400 -0.031 0.000 1.080 107 E CB -0.040 29.655 29.700 -0.008 0.000 3.784 107 E HN 0.861 nan 8.360 nan 0.000 0.572 108 G N -0.608 108.165 108.800 -0.045 0.000 2.635 108 G HA2 0.518 4.478 3.960 0.000 0.000 0.295 108 G HA3 0.518 4.478 3.960 0.000 0.000 0.295 108 G C 0.771 175.639 174.900 -0.054 0.000 1.359 108 G CA 0.222 45.304 45.100 -0.029 0.000 1.232 108 G HN 0.723 nan 8.290 nan 0.000 0.597 109 G N 1.632 110.402 108.800 -0.050 0.000 3.523 109 G HA2 -0.306 3.654 3.960 0.000 0.000 0.361 109 G HA3 -0.306 3.654 3.960 0.000 0.000 0.361 109 G C 1.303 176.110 174.900 -0.155 0.000 1.349 109 G CA 1.691 46.759 45.100 -0.053 0.000 1.173 109 G HN 1.910 nan 8.290 nan 0.000 0.709 110 L N -1.829 119.266 121.223 -0.213 0.000 5.895 110 L HA -0.211 4.129 4.340 0.000 0.000 0.053 110 L C 0.853 177.312 176.870 -0.686 0.000 2.741 110 L CA 2.466 56.809 54.840 -0.827 0.000 1.500 110 L CB -1.181 40.318 42.059 -0.934 0.000 2.928 110 L HN 1.568 nan 8.230 nan 0.000 1.023 111 E N 0.098 119.857 120.200 -0.734 0.000 2.432 111 E HA -0.041 4.309 4.350 0.000 0.000 0.212 111 E C -0.909 175.625 176.600 -0.111 0.000 1.268 111 E CA 1.208 57.441 56.400 -0.278 0.000 0.692 111 E CB -0.831 28.843 29.700 -0.043 0.000 1.169 111 E HN 0.728 nan 8.360 nan 0.000 0.411 112 F N 0.000 119.911 119.950 -0.064 0.000 2.286 112 F HA 0.000 4.527 4.527 0.000 0.000 0.279 112 F CA 0.000 57.923 58.000 -0.127 0.000 1.383 112 F CB 0.000 38.876 39.000 -0.207 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574