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 3i8i_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 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 R N 1.844 122.354 120.500 0.016 0.000 2.543 3 R HA 0.658 4.998 4.340 0.000 0.000 0.268 3 R C -0.299 176.019 176.300 0.030 0.000 1.067 3 R CA -0.607 55.505 56.100 0.020 0.000 1.142 3 R CB 0.412 30.724 30.300 0.021 0.000 1.110 3 R HN 1.531 nan 8.270 nan 0.000 0.549 4 L N 2.304 123.549 121.223 0.037 0.000 3.244 4 L HA -0.210 4.130 4.340 0.000 0.000 0.589 4 L C -0.117 176.783 176.870 0.050 0.000 1.005 4 L CA 1.398 56.270 54.840 0.052 0.000 1.258 4 L CB -1.047 41.055 42.059 0.072 0.000 1.311 4 L HN 0.954 nan 8.230 nan 0.000 0.677 5 T N 1.184 115.769 114.554 0.052 0.000 2.923 5 T HA 0.252 4.602 4.350 0.000 0.000 0.320 5 T C 1.553 176.299 174.700 0.078 0.000 1.074 5 T CA 0.164 62.303 62.100 0.066 0.000 1.131 5 T CB 0.922 69.847 68.868 0.095 0.000 1.058 5 T HN 1.136 nan 8.240 nan 0.000 0.535 6 A N 2.303 125.166 122.820 0.072 0.000 2.178 6 A HA 0.019 4.339 4.320 0.000 0.000 0.218 6 A C 1.777 179.403 177.584 0.071 0.000 1.157 6 A CA 1.362 53.434 52.037 0.058 0.000 0.689 6 A CB -1.131 17.899 19.000 0.050 0.000 0.787 6 A HN 1.020 nan 8.150 nan 0.000 0.465 7 Y N 0.716 120.984 120.300 -0.054 0.000 2.117 7 Y HA -0.160 4.390 4.550 0.000 0.000 0.277 7 Y C 2.250 178.067 175.900 -0.138 0.000 1.104 7 Y CA 2.082 60.127 58.100 -0.091 0.000 1.089 7 Y CB -0.452 37.954 38.460 -0.090 0.000 0.999 7 Y HN 0.432 nan 8.280 nan 0.000 0.480 8 E N 0.327 120.487 120.200 -0.067 0.000 2.169 8 E HA -0.343 4.007 4.350 0.000 0.000 0.202 8 E C 2.165 178.577 176.600 -0.312 0.000 1.016 8 E CA 1.724 57.925 56.400 -0.333 0.000 0.817 8 E CB -0.345 29.244 29.700 -0.185 0.000 0.736 8 E HN 0.487 nan 8.360 nan 0.000 0.462 9 R N 0.646 121.102 120.500 -0.072 0.000 2.112 9 R HA -0.193 4.147 4.340 0.000 0.000 0.242 9 R C 2.440 178.734 176.300 -0.010 0.000 1.137 9 R CA 2.009 58.136 56.100 0.044 0.000 0.944 9 R CB -0.227 30.096 30.300 0.038 0.000 0.857 9 R HN 0.106 nan 8.270 nan 0.000 0.435 10 R N 0.849 121.270 120.500 -0.131 0.000 2.082 10 R HA -0.114 4.226 4.340 0.000 0.000 0.228 10 R C 1.252 177.437 176.300 -0.192 0.000 1.140 10 R CA 1.174 57.183 56.100 -0.152 0.000 0.920 10 R CB -0.360 29.811 30.300 -0.215 0.000 0.828 10 R HN -0.005 nan 8.270 nan 0.000 0.430 11 K N 0.386 120.544 120.400 -0.404 0.000 2.024 11 K HA -0.127 4.194 4.320 0.000 0.000 0.210 11 K C -0.525 175.871 176.600 -0.340 0.000 1.181 11 K CA 0.699 56.725 56.287 -0.436 0.000 1.234 11 K CB -0.488 31.599 32.500 -0.689 0.000 1.179 11 K HN 0.305 nan 8.250 nan 0.000 0.230 12 F N -0.890 118.965 119.950 -0.158 0.000 1.754 12 F HA -0.090 4.437 4.527 0.000 0.000 0.250 12 F C 0.526 176.270 175.800 -0.093 0.000 1.263 12 F CA -0.959 56.974 58.000 -0.110 0.000 1.254 12 F CB -0.017 38.925 39.000 -0.096 0.000 2.053 12 F HN 0.143 nan 8.300 nan 0.000 0.112 13 R N 2.413 123.002 120.500 0.148 0.000 4.886 13 R HA 0.214 4.554 4.340 0.000 0.000 0.181 13 R C 0.102 176.405 176.300 0.005 0.000 1.989 13 R CA 1.059 57.185 56.100 0.044 0.000 1.623 13 R CB -0.050 30.268 30.300 0.030 0.000 1.383 13 R HN 0.439 nan 8.270 nan 0.000 0.847 14 V N 0.252 120.168 119.914 0.002 0.000 3.663 14 V HA -0.087 4.033 4.120 0.000 0.000 0.232 14 V C 1.303 177.380 176.094 -0.029 0.000 1.702 14 V CA 0.387 62.671 62.300 -0.026 0.000 0.863 14 V CB -0.614 31.178 31.823 -0.052 0.000 0.907 14 V HN 0.417 nan 8.190 nan 0.000 0.457 15 R N 1.754 122.247 120.500 -0.011 0.000 2.066 15 R HA 0.072 4.412 4.340 0.000 0.000 0.232 15 R C 1.889 178.196 176.300 0.012 0.000 1.131 15 R CA 2.637 58.735 56.100 -0.004 0.000 0.955 15 R CB -0.740 29.582 30.300 0.037 0.000 0.851 15 R HN 0.739 nan 8.270 nan 0.000 0.432 16 N N 0.340 119.058 118.700 0.030 0.000 2.120 16 N HA -0.200 4.540 4.740 0.000 0.000 0.188 16 N C 1.760 177.259 175.510 -0.018 0.000 1.024 16 N CA 1.556 54.601 53.050 -0.008 0.000 0.852 16 N CB -0.293 38.168 38.487 -0.043 0.000 1.003 16 N HN 0.161 nan 8.380 nan 0.000 0.424 17 R N 1.613 122.104 120.500 -0.015 0.000 2.073 17 R HA 0.077 4.417 4.340 0.000 0.000 0.234 17 R C 2.125 178.414 176.300 -0.018 0.000 1.134 17 R CA 1.068 57.158 56.100 -0.017 0.000 0.952 17 R CB -0.810 29.480 30.300 -0.016 0.000 0.850 17 R HN 0.180 nan 8.270 nan 0.000 0.433 18 I N 0.296 120.852 120.570 -0.023 0.000 2.286 18 I HA -0.200 3.970 4.170 0.000 0.000 0.248 18 I C 1.502 177.607 176.117 -0.020 0.000 1.115 18 I CA 0.906 62.189 61.300 -0.028 0.000 1.392 18 I CB -0.260 37.708 38.000 -0.053 0.000 1.065 18 I HN 0.190 nan 8.210 nan 0.000 0.418 19 K N 0.287 120.676 120.400 -0.017 0.000 2.943 19 K HA -0.072 4.248 4.320 0.000 0.000 0.332 19 K C 1.470 178.063 176.600 -0.010 0.000 1.060 19 K CA 0.397 56.677 56.287 -0.012 0.000 1.052 19 K CB -0.030 32.464 32.500 -0.011 0.000 1.033 19 K HN -0.045 nan 8.250 nan 0.000 0.440 20 R N -1.017 119.477 120.500 -0.010 0.000 1.408 20 R HA -0.291 4.049 4.340 0.000 0.000 0.053 20 R C 1.305 177.603 176.300 -0.004 0.000 0.951 20 R CA 2.959 59.053 56.100 -0.010 0.000 1.922 20 R CB -2.743 27.549 30.300 -0.014 0.000 0.338 20 R HN 0.868 nan 8.270 nan 0.000 0.706 21 T N -1.079 113.474 114.554 -0.002 0.000 3.219 21 T HA 0.181 4.531 4.350 0.000 0.000 0.264 21 T C 1.638 176.343 174.700 0.009 0.000 1.178 21 T CA 1.982 64.085 62.100 0.004 0.000 1.057 21 T CB -0.602 68.270 68.868 0.007 0.000 0.919 21 T HN 1.177 nan 8.240 nan 0.000 0.545 22 G N 1.306 110.110 108.800 0.006 0.000 2.328 22 G HA2 -0.345 3.615 3.960 0.000 0.000 0.256 22 G HA3 -0.345 3.615 3.960 0.000 0.000 0.256 22 G C 0.543 175.452 174.900 0.015 0.000 1.014 22 G CA 0.388 45.494 45.100 0.010 0.000 0.620 22 G HN 0.707 nan 8.290 nan 0.000 0.530 23 R N -0.427 120.085 120.500 0.020 0.000 2.896 23 R HA 0.453 4.793 4.340 0.000 0.000 0.283 23 R C 0.597 176.913 176.300 0.027 0.000 1.201 23 R CA -0.419 55.699 56.100 0.029 0.000 1.178 23 R CB 0.040 30.363 30.300 0.039 0.000 1.152 23 R HN 0.142 nan 8.270 nan 0.000 0.590 24 L N 1.800 123.046 121.223 0.039 0.000 2.290 24 L HA 0.276 4.616 4.340 0.000 0.000 0.284 24 L C 0.564 177.455 176.870 0.034 0.000 1.078 24 L CA 0.069 54.932 54.840 0.039 0.000 0.815 24 L CB 0.792 42.884 42.059 0.054 0.000 1.162 24 L HN 0.541 nan 8.230 nan 0.000 0.435 25 R N 3.681 124.193 120.500 0.020 0.000 2.340 25 R HA 0.327 4.667 4.340 0.000 0.000 0.300 25 R C -0.553 175.756 176.300 0.016 0.000 1.069 25 R CA -0.421 55.679 56.100 -0.000 0.000 0.984 25 R CB 0.686 30.976 30.300 -0.017 0.000 1.003 25 R HN 0.631 nan 8.270 nan 0.000 0.459 26 L N 4.462 125.690 121.223 0.009 0.000 2.407 26 L HA 0.274 4.614 4.340 0.000 0.000 0.261 26 L C -0.821 176.042 176.870 -0.011 0.000 1.108 26 L CA -0.144 54.737 54.840 0.069 0.000 0.995 26 L CB 0.951 43.125 42.059 0.190 0.000 1.349 26 L HN 0.684 nan 8.230 nan 0.000 0.423 27 S N 2.170 117.871 115.700 0.002 0.000 2.481 27 S HA 0.308 4.778 4.470 0.000 0.000 0.276 27 S C -0.137 174.508 174.600 0.076 0.000 1.247 27 S CA -0.394 57.802 58.200 -0.007 0.000 1.053 27 S CB 1.043 64.248 63.200 0.008 0.000 0.925 27 S HN 0.346 nan 8.310 nan 0.000 0.491 28 V N 5.666 125.630 119.914 0.084 0.000 2.417 28 V HA 0.426 4.546 4.120 0.000 0.000 0.291 28 V C -0.456 175.856 176.094 0.364 0.000 1.024 28 V CA -0.748 61.670 62.300 0.196 0.000 0.861 28 V CB 1.037 32.951 31.823 0.152 0.000 0.985 28 V HN 0.839 nan 8.190 nan 0.000 0.436 29 F N 5.877 125.940 119.950 0.189 0.000 2.427 29 F HA 0.650 5.177 4.527 0.000 0.000 0.346 29 F C 0.233 176.112 175.800 0.132 0.000 1.120 29 F CA -0.790 57.340 58.000 0.217 0.000 1.033 29 F CB 0.840 39.893 39.000 0.088 0.000 1.126 29 F HN 0.450 nan 8.300 nan 0.000 0.462 30 R N 5.302 125.535 120.500 -0.444 0.000 2.288 30 R HA 0.389 4.729 4.340 0.000 0.000 0.326 30 R C -0.918 174.983 176.300 -0.666 0.000 0.959 30 R CA -0.435 55.253 56.100 -0.687 0.000 0.834 30 R CB 1.227 30.922 30.300 -1.007 0.000 1.157 30 R HN 0.805 nan 8.270 nan 0.000 0.470 31 S N 3.369 118.730 115.700 -0.566 0.000 2.745 31 S HA 0.284 4.754 4.470 0.000 0.000 0.292 31 S C 1.317 175.843 174.600 -0.122 0.000 1.133 31 S CA -0.970 57.037 58.200 -0.322 0.000 0.998 31 S CB 1.057 64.143 63.200 -0.190 0.000 1.087 31 S HN 0.633 nan 8.310 nan 0.000 0.551 32 L N 0.418 121.621 121.223 -0.033 0.000 2.046 32 L HA -0.066 4.274 4.340 0.000 0.000 0.208 32 L C 2.575 179.416 176.870 -0.048 0.000 1.077 32 L CA 1.446 56.272 54.840 -0.024 0.000 0.747 32 L CB -0.461 41.603 42.059 0.008 0.000 0.896 32 L HN 0.745 nan 8.230 nan 0.000 0.432 33 K N -2.142 118.250 120.400 -0.014 0.000 2.284 33 K HA 0.121 4.441 4.320 0.000 0.000 0.198 33 K C 0.574 176.959 176.600 -0.359 0.000 1.048 33 K CA 0.362 56.570 56.287 -0.131 0.000 0.987 33 K CB 0.373 32.851 32.500 -0.037 0.000 0.800 33 K HN 0.390 nan 8.250 nan 0.000 0.486 34 H N -1.273 117.723 119.070 -0.124 0.000 3.196 34 H HA 0.492 5.048 4.556 0.000 0.000 0.303 34 H C -0.962 174.203 175.328 -0.271 0.000 1.605 34 H CA -0.968 54.941 56.048 -0.232 0.000 1.351 34 H CB 1.968 31.510 29.762 -0.368 0.000 1.860 34 H HN -0.115 nan 8.280 nan 0.000 0.697 35 I N 0.195 120.615 120.570 -0.249 0.000 2.842 35 I HA 0.296 4.466 4.170 0.000 0.000 0.297 35 I C -1.968 173.998 176.117 -0.252 0.000 1.380 35 I CA -0.615 60.582 61.300 -0.173 0.000 1.018 35 I CB 2.117 40.029 38.000 -0.146 0.000 1.311 35 I HN 0.398 nan 8.210 nan 0.000 0.439 36 Y N 5.210 125.492 120.300 -0.029 0.000 2.457 36 Y HA 0.798 5.348 4.550 0.000 0.000 0.343 36 Y C 0.034 175.994 175.900 0.101 0.000 0.994 36 Y CA -0.764 57.374 58.100 0.063 0.000 1.031 36 Y CB 2.009 40.547 38.460 0.130 0.000 1.246 36 Y HN 0.600 nan 8.280 nan 0.000 0.449 37 A N 2.451 125.409 122.820 0.231 0.000 2.337 37 A HA 0.855 5.175 4.320 0.000 0.000 0.331 37 A C -1.092 176.597 177.584 0.175 0.000 1.137 37 A CA -0.722 51.431 52.037 0.193 0.000 0.807 37 A CB 1.872 20.970 19.000 0.163 0.000 1.250 37 A HN 0.748 nan 8.150 nan 0.000 0.468 38 Q N 1.551 121.440 119.800 0.148 0.000 2.418 38 Q HA 0.301 4.641 4.340 0.000 0.000 0.240 38 Q C -1.827 174.231 176.000 0.095 0.000 0.859 38 Q CA -0.542 55.330 55.803 0.116 0.000 0.916 38 Q CB 0.988 29.791 28.738 0.108 0.000 1.448 38 Q HN 0.640 nan 8.270 nan 0.000 0.439 39 I N 6.218 126.842 120.570 0.091 0.000 2.260 39 I HA 0.234 4.404 4.170 0.000 0.000 0.297 39 I C 0.112 176.264 176.117 0.059 0.000 1.143 39 I CA 0.135 61.484 61.300 0.082 0.000 1.271 39 I CB -0.556 37.497 38.000 0.088 0.000 1.461 39 I HN 0.565 nan 8.210 nan 0.000 0.530 40 I N 4.547 125.145 120.570 0.047 0.000 2.428 40 I HA 0.250 4.420 4.170 0.000 0.000 0.296 40 I C 0.101 176.234 176.117 0.028 0.000 0.985 40 I CA -0.550 60.770 61.300 0.033 0.000 1.260 40 I CB 1.675 39.689 38.000 0.023 0.000 1.389 40 I HN 0.403 nan 8.210 nan 0.000 0.484 41 D N 4.740 125.155 120.400 0.024 0.000 2.308 41 D HA 0.270 4.910 4.640 0.000 0.000 0.242 41 D C -0.754 175.555 176.300 0.015 0.000 1.059 41 D CA -0.390 53.623 54.000 0.021 0.000 0.830 41 D CB 1.278 42.091 40.800 0.023 0.000 1.161 41 D HN 0.350 nan 8.370 nan 0.000 0.494 42 D N 2.486 122.893 120.400 0.011 0.000 2.507 42 D HA 0.213 4.853 4.640 0.000 0.000 0.280 42 D C 0.794 177.098 176.300 0.007 0.000 1.219 42 D CA -0.333 53.671 54.000 0.007 0.000 1.085 42 D CB 0.728 41.531 40.800 0.004 0.000 1.134 42 D HN 0.668 nan 8.370 nan 0.000 0.583 43 E N -0.814 119.388 120.200 0.004 0.000 4.540 43 E HA -0.314 4.036 4.350 0.000 0.000 0.175 43 E C 1.387 177.989 176.600 0.004 0.000 1.236 43 E CA 1.715 58.117 56.400 0.003 0.000 2.396 43 E CB -0.898 28.804 29.700 0.005 0.000 1.797 43 E HN 0.231 nan 8.360 nan 0.000 0.437 44 K N 0.345 120.749 120.400 0.007 0.000 2.186 44 K HA 0.094 4.414 4.320 0.000 0.000 0.202 44 K C 0.823 177.427 176.600 0.007 0.000 1.052 44 K CA 1.043 57.335 56.287 0.008 0.000 0.965 44 K CB 0.354 32.861 32.500 0.010 0.000 0.746 44 K HN 0.430 nan 8.250 nan 0.000 0.457 45 G N 0.778 109.582 108.800 0.007 0.000 2.353 45 G HA2 -0.179 3.781 3.960 0.000 0.000 0.294 45 G HA3 -0.179 3.781 3.960 0.000 0.000 0.294 45 G C -0.582 174.323 174.900 0.008 0.000 1.077 45 G CA 0.215 45.319 45.100 0.007 0.000 1.098 45 G HN 0.117 nan 8.290 nan 0.000 0.511 46 V N -0.652 119.269 119.914 0.012 0.000 3.147 46 V HA 0.765 4.885 4.120 0.000 0.000 0.306 46 V C 0.309 176.415 176.094 0.020 0.000 1.209 46 V CA -0.577 61.732 62.300 0.014 0.000 1.023 46 V CB 2.334 34.166 31.823 0.015 0.000 1.059 46 V HN 0.459 nan 8.190 nan 0.000 0.435 47 T N 2.703 117.270 114.554 0.023 0.000 2.829 47 T HA 0.547 4.897 4.350 0.000 0.000 0.282 47 T C 0.314 175.034 174.700 0.034 0.000 0.990 47 T CA -0.220 61.899 62.100 0.031 0.000 1.028 47 T CB 1.631 70.519 68.868 0.035 0.000 0.951 47 T HN 0.362 nan 8.240 nan 0.000 0.460 48 L N 3.014 124.261 121.223 0.040 0.000 2.349 48 L HA 0.363 4.703 4.340 0.000 0.000 0.200 48 L C 0.291 177.188 176.870 0.044 0.000 1.064 48 L CA 0.785 55.649 54.840 0.039 0.000 0.821 48 L CB 0.161 42.244 42.059 0.041 0.000 1.027 48 L HN 0.426 nan 8.230 nan 0.000 0.476 49 V N -0.654 119.292 119.914 0.054 0.000 2.686 49 V HA 0.669 4.789 4.120 0.000 0.000 0.306 49 V C -0.576 175.561 176.094 0.071 0.000 1.065 49 V CA -0.731 61.605 62.300 0.059 0.000 0.894 49 V CB 1.713 33.574 31.823 0.062 0.000 1.004 49 V HN 0.232 nan 8.190 nan 0.000 0.424 50 S N 2.121 117.863 115.700 0.071 0.000 2.600 50 S HA 0.980 5.450 4.470 0.000 0.000 0.300 50 S C -0.428 174.221 174.600 0.081 0.000 1.087 50 S CA -0.457 57.795 58.200 0.087 0.000 0.965 50 S CB 2.390 65.643 63.200 0.089 0.000 1.089 50 S HN 1.815 nan 8.310 nan 0.000 0.496 51 A N 1.437 124.314 122.820 0.094 0.000 2.626 51 A HA 0.650 4.970 4.320 0.000 0.000 0.293 51 A C -0.191 177.425 177.584 0.053 0.000 1.111 51 A CA -0.715 51.361 52.037 0.065 0.000 0.874 51 A CB 0.245 19.280 19.000 0.060 0.000 1.451 51 A HN 0.727 nan 8.150 nan 0.000 0.396 52 S N 0.252 115.967 115.700 0.025 0.000 2.671 52 S HA 0.594 5.064 4.470 0.000 0.000 0.272 52 S C 1.360 175.852 174.600 -0.180 0.000 1.174 52 S CA 0.151 58.286 58.200 -0.108 0.000 1.004 52 S CB 1.537 64.709 63.200 -0.047 0.000 1.077 52 S HN 0.973 nan 8.310 nan 0.000 0.553 53 S N -0.625 114.875 115.700 -0.333 0.000 2.566 53 S HA 0.109 4.579 4.470 0.000 0.000 0.234 53 S C 1.632 176.222 174.600 -0.015 0.000 1.075 53 S CA -0.209 57.903 58.200 -0.146 0.000 0.926 53 S CB -0.422 62.690 63.200 -0.147 0.000 0.811 53 S HN 0.543 nan 8.310 nan 0.000 0.518 54 L N 2.518 123.688 121.223 -0.087 0.000 2.046 54 L HA 0.167 4.507 4.340 0.000 0.000 0.208 54 L C 2.236 179.086 176.870 -0.033 0.000 1.077 54 L CA 2.340 57.124 54.840 -0.092 0.000 0.747 54 L CB -1.761 40.051 42.059 -0.410 0.000 0.896 54 L HN 0.418 nan 8.230 nan 0.000 0.432 55 A N -0.263 122.532 122.820 -0.041 0.000 2.239 55 A HA 0.059 4.379 4.320 0.000 0.000 0.209 55 A C 1.388 178.974 177.584 0.003 0.000 1.171 55 A CA 0.957 52.995 52.037 0.002 0.000 0.768 55 A CB -0.635 18.381 19.000 0.027 0.000 0.790 55 A HN 0.647 nan 8.150 nan 0.000 0.478 56 L N -4.547 116.674 121.223 -0.004 0.000 3.035 56 L HA 0.308 4.648 4.340 0.000 0.000 0.338 56 L C -0.803 176.066 176.870 -0.003 0.000 1.292 56 L CA -0.860 53.980 54.840 -0.001 0.000 0.764 56 L CB -0.911 41.145 42.059 -0.005 0.000 1.187 56 L HN 0.046 nan 8.230 nan 0.000 0.574 57 K N 3.143 123.548 120.400 0.009 0.000 2.790 57 K HA -0.047 4.273 4.320 0.000 0.000 0.244 57 K C -0.190 176.407 176.600 -0.006 0.000 1.188 57 K CA 1.002 57.298 56.287 0.015 0.000 1.186 57 K CB -0.796 31.715 32.500 0.020 0.000 1.014 57 K HN 0.693 nan 8.250 nan 0.000 0.523 58 L N -1.242 119.968 121.223 -0.022 0.000 2.322 58 L HA 0.725 5.065 4.340 0.000 0.000 0.252 58 L C -0.331 176.503 176.870 -0.061 0.000 1.055 58 L CA -1.339 53.479 54.840 -0.036 0.000 0.849 58 L CB 2.156 44.193 42.059 -0.036 0.000 1.446 58 L HN 0.450 nan 8.230 nan 0.000 0.416 59 K N -1.313 119.049 120.400 -0.062 0.000 2.410 59 K HA 0.544 4.864 4.320 0.000 0.000 0.261 59 K C 0.008 176.569 176.600 -0.065 0.000 0.847 59 K CA -0.095 56.144 56.287 -0.080 0.000 0.673 59 K CB 1.204 33.654 32.500 -0.083 0.000 1.377 59 K HN 1.119 nan 8.250 nan 0.000 0.330 60 G N 0.905 109.665 108.800 -0.066 0.000 2.192 60 G HA2 -0.089 3.871 3.960 0.000 0.000 0.193 60 G HA3 -0.089 3.871 3.960 0.000 0.000 0.193 60 G C -0.514 174.352 174.900 -0.057 0.000 0.999 60 G CA 0.210 45.278 45.100 -0.054 0.000 0.659 60 G HN 0.700 nan 8.290 nan 0.000 0.503 61 N N -0.924 117.733 118.700 -0.071 0.000 6.234 61 N HA -0.032 4.708 4.740 0.000 0.000 0.139 61 N C 0.883 176.340 175.510 -0.089 0.000 0.983 61 N CA 0.139 53.146 53.050 -0.072 0.000 1.045 61 N CB -0.180 38.270 38.487 -0.060 0.000 1.500 61 N HN 0.040 nan 8.380 nan 0.000 0.844 62 K N 0.311 120.655 120.400 -0.094 0.000 2.057 62 K HA -0.090 4.230 4.320 0.000 0.000 0.207 62 K C 1.718 178.256 176.600 -0.103 0.000 1.049 62 K CA 2.308 58.529 56.287 -0.110 0.000 0.931 62 K CB -0.238 32.198 32.500 -0.106 0.000 0.714 62 K HN 0.789 nan 8.250 nan 0.000 0.440 63 T N -1.130 113.369 114.554 -0.092 0.000 2.942 63 T HA -0.038 4.312 4.350 0.000 0.000 0.265 63 T C 1.760 176.412 174.700 -0.080 0.000 1.062 63 T CA 0.752 62.796 62.100 -0.092 0.000 1.139 63 T CB -0.015 68.795 68.868 -0.097 0.000 0.883 63 T HN 0.227 nan 8.240 nan 0.000 0.468 64 E N 0.852 121.009 120.200 -0.072 0.000 2.047 64 E HA -0.028 4.322 4.350 0.000 0.000 0.191 64 E C 2.418 178.981 176.600 -0.061 0.000 0.987 64 E CA 0.974 57.337 56.400 -0.061 0.000 0.799 64 E CB -0.323 29.344 29.700 -0.054 0.000 0.752 64 E HN 0.277 nan 8.360 nan 0.000 0.449 65 V N 1.751 121.622 119.914 -0.071 0.000 2.252 65 V HA -0.355 3.765 4.120 0.000 0.000 0.249 65 V C 2.372 178.424 176.094 -0.071 0.000 1.056 65 V CA 1.995 64.250 62.300 -0.075 0.000 1.022 65 V CB -0.950 30.812 31.823 -0.101 0.000 0.641 65 V HN 0.359 nan 8.190 nan 0.000 0.445 66 A N 0.101 122.874 122.820 -0.079 0.000 1.870 66 A HA -0.383 3.937 4.320 0.000 0.000 0.219 66 A C 2.376 179.935 177.584 -0.041 0.000 1.224 66 A CA 2.866 54.863 52.037 -0.067 0.000 0.650 66 A CB -0.811 18.142 19.000 -0.077 0.000 0.836 66 A HN 0.526 nan 8.150 nan 0.000 0.454 67 R N -0.790 119.684 120.500 -0.044 0.000 2.112 67 R HA -0.247 4.093 4.340 0.000 0.000 0.242 67 R C 2.511 178.798 176.300 -0.022 0.000 1.137 67 R CA 2.175 58.256 56.100 -0.031 0.000 0.944 67 R CB -0.434 29.842 30.300 -0.040 0.000 0.857 67 R HN 0.749 nan 8.270 nan 0.000 0.435 68 Q N -0.274 119.508 119.800 -0.029 0.000 2.014 68 Q HA -0.185 4.155 4.340 0.000 0.000 0.207 68 Q C 2.172 178.163 176.000 -0.014 0.000 0.993 68 Q CA 2.094 57.883 55.803 -0.023 0.000 0.850 68 Q CB -0.338 28.382 28.738 -0.031 0.000 0.916 68 Q HN 0.372 nan 8.270 nan 0.000 0.417 69 V N 0.324 120.225 119.914 -0.021 0.000 2.546 69 V HA -0.196 3.924 4.120 0.000 0.000 0.254 69 V C 1.734 177.839 176.094 0.019 0.000 1.076 69 V CA 2.366 64.659 62.300 -0.012 0.000 1.087 69 V CB -0.785 31.016 31.823 -0.038 0.000 0.674 69 V HN 0.497 nan 8.190 nan 0.000 0.470 70 G N 0.186 109.000 108.800 0.023 0.000 2.454 70 G HA2 -0.193 3.767 3.960 0.000 0.000 0.214 70 G HA3 -0.193 3.767 3.960 0.000 0.000 0.214 70 G C 1.615 176.540 174.900 0.042 0.000 1.217 70 G CA 0.697 45.829 45.100 0.052 0.000 0.799 70 G HN 0.523 nan 8.290 nan 0.000 0.538 71 R N 0.843 121.353 120.500 0.017 0.000 2.117 71 R HA -0.063 4.277 4.340 0.000 0.000 0.243 71 R C 2.916 179.225 176.300 0.015 0.000 1.143 71 R CA 1.149 57.254 56.100 0.008 0.000 0.968 71 R CB -0.503 29.794 30.300 -0.006 0.000 0.863 71 R HN 0.352 nan 8.270 nan 0.000 0.444 72 A N 2.205 125.035 122.820 0.016 0.000 1.865 72 A HA -0.163 4.157 4.320 0.000 0.000 0.217 72 A C 2.168 179.772 177.584 0.033 0.000 1.191 72 A CA 1.101 53.149 52.037 0.018 0.000 0.623 72 A CB -0.689 18.319 19.000 0.014 0.000 0.826 72 A HN 0.267 nan 8.150 nan 0.000 0.444 73 L N -0.223 121.028 121.223 0.048 0.000 1.997 73 L HA -0.286 4.054 4.340 0.000 0.000 0.216 73 L C 2.723 179.632 176.870 0.067 0.000 1.074 73 L CA 2.886 57.768 54.840 0.069 0.000 0.763 73 L CB -1.444 40.674 42.059 0.099 0.000 0.890 73 L HN 0.457 nan 8.230 nan 0.000 0.434 74 A N -0.304 122.552 122.820 0.060 0.000 1.859 74 A HA -0.305 4.016 4.320 0.000 0.000 0.218 74 A C 2.000 179.606 177.584 0.036 0.000 1.209 74 A CA 2.101 54.167 52.037 0.048 0.000 0.639 74 A CB -0.936 18.078 19.000 0.023 0.000 0.835 74 A HN 0.641 nan 8.150 nan 0.000 0.450 75 E N -0.392 119.823 120.200 0.025 0.000 2.103 75 E HA -0.323 4.027 4.350 0.000 0.000 0.229 75 E C 2.074 178.690 176.600 0.026 0.000 1.061 75 E CA 2.185 58.597 56.400 0.020 0.000 0.916 75 E CB -0.326 29.383 29.700 0.016 0.000 0.806 75 E HN 0.649 nan 8.360 nan 0.000 0.489 76 K N 0.174 120.593 120.400 0.030 0.000 2.052 76 K HA -0.260 4.060 4.320 0.000 0.000 0.215 76 K C 2.217 178.839 176.600 0.037 0.000 1.053 76 K CA 1.547 57.853 56.287 0.033 0.000 0.934 76 K CB -0.371 32.152 32.500 0.038 0.000 0.717 76 K HN 0.174 nan 8.250 nan 0.000 0.450 77 A N 1.829 124.678 122.820 0.047 0.000 1.851 77 A HA -0.183 4.137 4.320 0.000 0.000 0.216 77 A C 2.248 179.858 177.584 0.043 0.000 1.195 77 A CA 1.443 53.512 52.037 0.053 0.000 0.622 77 A CB -0.883 18.160 19.000 0.071 0.000 0.831 77 A HN 0.217 nan 8.150 nan 0.000 0.444 78 L N -0.843 120.402 121.223 0.037 0.000 1.978 78 L HA -0.332 4.008 4.340 0.000 0.000 0.218 78 L C 3.149 180.033 176.870 0.023 0.000 1.075 78 L CA 1.621 56.477 54.840 0.027 0.000 0.767 78 L CB -0.695 41.375 42.059 0.019 0.000 0.890 78 L HN 0.506 nan 8.230 nan 0.000 0.434 79 A N -0.272 122.561 122.820 0.022 0.000 1.958 79 A HA -0.246 4.074 4.320 0.000 0.000 0.221 79 A C 2.091 179.687 177.584 0.020 0.000 1.178 79 A CA 1.851 53.899 52.037 0.019 0.000 0.642 79 A CB -0.811 18.200 19.000 0.018 0.000 0.816 79 A HN 0.489 nan 8.150 nan 0.000 0.453 80 L N -2.070 119.167 121.223 0.025 0.000 2.552 80 L HA 0.156 4.496 4.340 0.000 0.000 0.227 80 L C 1.909 178.794 176.870 0.025 0.000 1.146 80 L CA 0.591 55.446 54.840 0.025 0.000 0.858 80 L CB -0.186 41.890 42.059 0.029 0.000 0.969 80 L HN 0.670 nan 8.230 nan 0.000 0.451 81 G N -0.455 108.360 108.800 0.025 0.000 2.376 81 G HA2 -0.223 3.737 3.960 0.000 0.000 0.208 81 G HA3 -0.223 3.737 3.960 0.000 0.000 0.208 81 G C 0.419 175.337 174.900 0.030 0.000 1.032 81 G CA -0.437 44.677 45.100 0.025 0.000 0.641 81 G HN 0.024 nan 8.290 nan 0.000 0.503 82 I N 1.581 122.173 120.570 0.037 0.000 3.087 82 I HA 0.041 4.211 4.170 0.000 0.000 0.318 82 I C 1.152 177.300 176.117 0.050 0.000 1.209 82 I CA 1.685 63.014 61.300 0.049 0.000 1.460 82 I CB 0.815 38.850 38.000 0.059 0.000 1.306 82 I HN 0.555 nan 8.210 nan 0.000 0.560 83 K N 3.617 124.052 120.400 0.059 0.000 2.850 83 K HA 0.163 4.483 4.320 0.000 0.000 0.262 83 K C -0.267 176.384 176.600 0.085 0.000 2.026 83 K CA -0.475 55.846 56.287 0.057 0.000 1.108 83 K CB 0.332 32.855 32.500 0.039 0.000 2.419 83 K HN 0.520 nan 8.250 nan 0.000 0.398 84 Q N 2.169 122.017 119.800 0.080 0.000 2.263 84 Q HA 0.125 4.465 4.340 0.000 0.000 0.289 84 Q C -0.525 175.558 176.000 0.139 0.000 1.061 84 Q CA -0.082 55.787 55.803 0.109 0.000 0.927 84 Q CB 0.847 29.633 28.738 0.080 0.000 1.154 84 Q HN 0.224 nan 8.270 nan 0.000 0.378 85 V N -1.611 118.434 119.914 0.217 0.000 3.130 85 V HA 0.732 4.852 4.120 0.000 0.000 0.310 85 V C 0.115 176.286 176.094 0.130 0.000 1.158 85 V CA -0.366 62.044 62.300 0.184 0.000 1.029 85 V CB 1.441 33.399 31.823 0.225 0.000 1.057 85 V HN 0.761 nan 8.190 nan 0.000 0.436 86 A N 1.571 124.416 122.820 0.041 0.000 1.861 86 A HA 0.519 4.839 4.320 0.000 0.000 0.212 86 A C 0.738 178.272 177.584 -0.083 0.000 1.199 86 A CA 1.199 53.229 52.037 -0.012 0.000 0.613 86 A CB -0.446 18.549 19.000 -0.008 0.000 0.846 86 A HN 2.091 nan 8.150 nan 0.000 0.446 87 F N 0.118 119.888 119.950 -0.300 0.000 2.160 87 F HA -0.145 4.382 4.527 0.000 0.000 0.500 87 F C 0.037 175.730 175.800 -0.179 0.000 1.264 87 F CA -0.088 57.689 58.000 -0.372 0.000 1.610 87 F CB -1.348 37.120 39.000 -0.887 0.000 2.559 87 F HN 0.473 nan 8.300 nan 0.000 0.729 88 D N 3.818 123.861 120.400 -0.594 0.000 1.585 88 D HA 0.059 4.699 4.640 0.000 0.000 0.318 88 D C 1.833 177.745 176.300 -0.647 0.000 1.129 88 D CA 2.227 55.949 54.000 -0.463 0.000 0.954 88 D CB 0.092 40.733 40.800 -0.265 0.000 1.611 88 D HN 0.924 nan 8.370 nan 0.000 0.555 89 R N -2.779 117.448 120.500 -0.454 0.000 1.905 89 R HA -0.030 4.310 4.340 0.000 0.000 0.435 89 R C 1.135 177.403 176.300 -0.052 0.000 0.305 89 R CA 1.447 57.415 56.100 -0.220 0.000 1.385 89 R CB -2.040 28.167 30.300 -0.154 0.000 1.970 89 R HN 0.582 nan 8.270 nan 0.000 0.242 90 G N 1.669 110.383 108.800 -0.144 0.000 2.648 90 G HA2 -0.390 3.571 3.960 0.000 0.000 0.357 90 G HA3 -0.390 3.571 3.960 0.000 0.000 0.357 90 G C -0.964 173.707 174.900 -0.382 0.000 1.342 90 G CA 1.005 45.946 45.100 -0.265 0.000 0.978 90 G HN 0.394 nan 8.290 nan 0.000 0.532 91 P HA 0.138 nan 4.420 nan 0.000 0.245 91 P C -0.223 176.848 177.300 -0.381 0.000 1.206 91 P CA 0.496 63.242 63.100 -0.590 0.000 0.781 91 P CB 0.108 31.298 31.700 -0.850 0.000 0.994 92 Y N 1.376 121.688 120.300 0.020 0.000 2.402 92 Y HA 0.239 4.789 4.550 0.000 0.000 0.333 92 Y C 1.411 177.359 175.900 0.079 0.000 1.076 92 Y CA -1.154 56.986 58.100 0.067 0.000 1.299 92 Y CB 0.047 38.556 38.460 0.082 0.000 1.197 92 Y HN -0.177 nan 8.280 nan 0.000 0.517 93 K N 2.546 123.082 120.400 0.227 0.000 2.414 93 K HA -0.034 4.286 4.320 0.000 0.000 0.272 93 K C -0.715 176.051 176.600 0.277 0.000 0.993 93 K CA -0.413 55.992 56.287 0.196 0.000 0.964 93 K CB 0.247 32.823 32.500 0.127 0.000 0.925 93 K HN 0.744 nan 8.250 nan 0.000 0.487 94 Y N 4.567 124.977 120.300 0.184 0.000 2.601 94 Y HA 0.042 4.592 4.550 0.000 0.000 0.350 94 Y C -0.852 175.213 175.900 0.274 0.000 1.230 94 Y CA 0.631 58.870 58.100 0.233 0.000 1.733 94 Y CB -0.524 38.063 38.460 0.211 0.000 1.497 94 Y HN 0.666 nan 8.280 nan 0.000 0.472 95 H N 2.197 121.176 119.070 -0.151 0.000 2.966 95 H HA 0.480 5.036 4.556 0.000 0.000 0.330 95 H C 1.024 176.261 175.328 -0.151 0.000 1.292 95 H CA -0.373 55.601 56.048 -0.122 0.000 1.127 95 H CB 1.159 30.921 29.762 0.001 0.000 1.863 95 H HN 0.574 nan 8.280 nan 0.000 0.543 96 G N 1.927 110.278 108.800 -0.748 0.000 3.562 96 G HA2 -0.434 3.526 3.960 0.000 0.000 0.296 96 G HA3 -0.434 3.526 3.960 0.000 0.000 0.296 96 G C 1.364 176.113 174.900 -0.251 0.000 0.884 96 G CA 1.502 46.312 45.100 -0.484 0.000 0.739 96 G HN 0.664 nan 8.290 nan 0.000 1.278 97 R N 0.349 120.747 120.500 -0.171 0.000 2.196 97 R HA -0.210 4.130 4.340 0.000 0.000 0.227 97 R C 2.938 179.173 176.300 -0.108 0.000 1.108 97 R CA 2.871 58.894 56.100 -0.129 0.000 0.884 97 R CB -1.688 28.538 30.300 -0.122 0.000 0.839 97 R HN 0.897 nan 8.270 nan 0.000 0.431 98 V N 0.187 120.051 119.914 -0.083 0.000 2.380 98 V HA -0.278 3.842 4.120 0.000 0.000 0.251 98 V C 2.464 178.548 176.094 -0.016 0.000 1.063 98 V CA 2.436 64.740 62.300 0.007 0.000 1.055 98 V CB -0.699 31.175 31.823 0.086 0.000 0.657 98 V HN 0.360 nan 8.190 nan 0.000 0.455 99 K N 0.957 121.209 120.400 -0.248 0.000 2.097 99 K HA -0.112 4.208 4.320 0.000 0.000 0.206 99 K C 2.252 178.724 176.600 -0.214 0.000 1.049 99 K CA 1.621 57.598 56.287 -0.518 0.000 0.933 99 K CB -0.502 31.593 32.500 -0.675 0.000 0.717 99 K HN 0.604 nan 8.250 nan 0.000 0.442 100 A N 1.950 124.679 122.820 -0.151 0.000 1.858 100 A HA -0.159 4.161 4.320 0.000 0.000 0.216 100 A C 2.057 179.617 177.584 -0.041 0.000 1.190 100 A CA 1.213 53.195 52.037 -0.092 0.000 0.617 100 A CB -0.779 18.164 19.000 -0.094 0.000 0.827 100 A HN 0.410 nan 8.150 nan 0.000 0.443 101 L N -0.035 121.182 121.223 -0.010 0.000 2.129 101 L HA -0.213 4.127 4.340 0.000 0.000 0.212 101 L C 2.582 179.496 176.870 0.074 0.000 1.087 101 L CA 2.542 57.411 54.840 0.048 0.000 0.757 101 L CB -1.415 40.706 42.059 0.103 0.000 0.896 101 L HN 0.431 nan 8.230 nan 0.000 0.434 102 A N -0.256 122.591 122.820 0.045 0.000 1.933 102 A HA -0.180 4.140 4.320 0.000 0.000 0.218 102 A C 1.965 179.545 177.584 -0.006 0.000 1.175 102 A CA 1.518 53.542 52.037 -0.022 0.000 0.628 102 A CB -0.307 18.672 19.000 -0.035 0.000 0.814 102 A HN 0.598 nan 8.150 nan 0.000 0.444 103 E N -0.233 119.954 120.200 -0.022 0.000 2.072 103 E HA -0.096 4.254 4.350 0.000 0.000 0.190 103 E C 2.117 178.689 176.600 -0.048 0.000 0.982 103 E CA 1.100 57.470 56.400 -0.051 0.000 0.803 103 E CB -1.197 28.477 29.700 -0.042 0.000 0.755 103 E HN 0.529 nan 8.360 nan 0.000 0.453 104 G N 1.436 110.226 108.800 -0.016 0.000 2.516 104 G HA2 -0.195 3.765 3.960 0.000 0.000 0.221 104 G HA3 -0.195 3.765 3.960 0.000 0.000 0.221 104 G C 1.627 176.532 174.900 0.008 0.000 1.107 104 G CA 1.011 46.109 45.100 -0.004 0.000 0.747 104 G HN 0.393 nan 8.290 nan 0.000 0.567 105 A N 0.358 123.190 122.820 0.020 0.000 2.119 105 A HA 0.219 4.539 4.320 0.000 0.000 0.216 105 A C 1.497 179.027 177.584 -0.089 0.000 1.152 105 A CA 0.024 52.093 52.037 0.054 0.000 0.708 105 A CB -0.031 19.130 19.000 0.269 0.000 0.805 105 A HN 0.454 nan 8.150 nan 0.000 0.460 106 R N -0.021 120.384 120.500 -0.159 0.000 2.347 106 R HA 0.476 4.816 4.340 0.000 0.000 0.304 106 R C -0.187 176.050 176.300 -0.105 0.000 1.072 106 R CA 0.325 56.309 56.100 -0.193 0.000 0.980 106 R CB 0.236 30.413 30.300 -0.204 0.000 0.986 106 R HN 0.175 nan 8.270 nan 0.000 0.448 107 E N 0.633 120.774 120.200 -0.099 0.000 2.606 107 E HA 0.038 4.388 4.350 0.000 0.000 0.351 107 E C -1.317 175.258 176.600 -0.041 0.000 1.025 107 E CA 0.660 57.025 56.400 -0.058 0.000 1.121 107 E CB -1.019 28.659 29.700 -0.038 0.000 1.155 107 E HN 1.066 nan 8.360 nan 0.000 0.442 108 G N -0.059 108.708 108.800 -0.054 0.000 2.158 108 G HA2 0.537 4.497 3.960 0.000 0.000 0.238 108 G HA3 0.537 4.497 3.960 0.000 0.000 0.238 108 G C 0.894 175.782 174.900 -0.019 0.000 1.723 108 G CA 0.580 45.667 45.100 -0.021 0.000 0.911 108 G HN 1.299 nan 8.290 nan 0.000 0.741 109 G N 1.359 110.161 108.800 0.002 0.000 2.987 109 G HA2 -0.197 3.763 3.960 0.000 0.000 0.363 109 G HA3 -0.197 3.763 3.960 0.000 0.000 0.363 109 G C 1.267 176.161 174.900 -0.009 0.000 1.224 109 G CA 1.884 47.001 45.100 0.029 0.000 1.042 109 G HN 2.125 nan 8.290 nan 0.000 0.644 110 L N -1.812 119.425 121.223 0.022 0.000 7.241 110 L HA -0.200 4.140 4.340 0.000 0.000 0.053 110 L C 0.637 177.441 176.870 -0.109 0.000 1.818 110 L CA 1.986 56.647 54.840 -0.299 0.000 1.490 110 L CB -1.022 40.729 42.059 -0.514 0.000 2.892 110 L HN 1.662 nan 8.230 nan 0.000 1.146 111 E N 0.168 120.128 120.200 -0.399 0.000 3.243 111 E HA -0.077 4.273 4.350 0.000 0.000 0.178 111 E C -0.911 175.755 176.600 0.110 0.000 1.421 111 E CA 1.016 57.351 56.400 -0.108 0.000 0.787 111 E CB -0.690 29.045 29.700 0.059 0.000 1.099 111 E HN 0.838 nan 8.360 nan 0.000 0.396 112 F N 0.000 119.900 119.950 -0.083 0.000 2.286 112 F HA 0.000 4.527 4.527 0.000 0.000 0.279 112 F CA 0.000 57.919 58.000 -0.135 0.000 1.383 112 F CB 0.000 38.870 39.000 -0.217 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574