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 3i8f_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 0.011 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 R N 0.099 120.607 120.500 0.015 0.000 2.854 3 R HA 0.695 5.035 4.340 0.000 0.000 0.271 3 R C -1.047 175.269 176.300 0.027 0.000 0.996 3 R CA -0.715 55.396 56.100 0.018 0.000 0.961 3 R CB 1.152 31.462 30.300 0.017 0.000 1.182 3 R HN 1.984 nan 8.270 nan 0.000 0.479 4 L N 2.375 123.617 121.223 0.032 0.000 3.244 4 L HA -0.184 4.156 4.340 0.000 0.000 0.589 4 L C -0.384 176.514 176.870 0.046 0.000 1.005 4 L CA 1.439 56.307 54.840 0.046 0.000 1.258 4 L CB -0.953 41.142 42.059 0.060 0.000 1.311 4 L HN 0.909 nan 8.230 nan 0.000 0.677 5 T N 1.672 116.256 114.554 0.049 0.000 2.855 5 T HA 0.530 4.880 4.350 0.000 0.000 0.314 5 T C 1.508 176.249 174.700 0.069 0.000 1.077 5 T CA 0.072 62.209 62.100 0.060 0.000 1.095 5 T CB 1.255 70.168 68.868 0.075 0.000 0.987 5 T HN 1.200 nan 8.240 nan 0.000 0.546 6 A N 1.416 124.277 122.820 0.067 0.000 1.972 6 A HA -0.017 4.303 4.320 0.000 0.000 0.219 6 A C 1.997 179.605 177.584 0.041 0.000 1.169 6 A CA 1.596 53.662 52.037 0.049 0.000 0.635 6 A CB -1.376 17.652 19.000 0.046 0.000 0.810 6 A HN 1.023 nan 8.150 nan 0.000 0.446 7 Y N 1.049 121.325 120.300 -0.041 0.000 2.114 7 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 7 Y C 2.218 178.045 175.900 -0.122 0.000 1.143 7 Y CA 2.252 60.308 58.100 -0.073 0.000 1.135 7 Y CB -0.329 38.091 38.460 -0.067 0.000 0.980 7 Y HN 0.481 nan 8.280 nan 0.000 0.499 8 E N -0.058 120.180 120.200 0.063 0.000 2.160 8 E HA -0.254 4.096 4.350 0.000 0.000 0.195 8 E C 2.271 178.760 176.600 -0.184 0.000 0.991 8 E CA 1.098 57.436 56.400 -0.103 0.000 0.810 8 E CB -0.208 29.488 29.700 -0.006 0.000 0.742 8 E HN 0.463 nan 8.360 nan 0.000 0.466 9 R N 0.970 121.441 120.500 -0.048 0.000 2.109 9 R HA -0.138 4.202 4.340 0.000 0.000 0.227 9 R C 2.424 178.716 176.300 -0.014 0.000 1.132 9 R CA 1.763 57.883 56.100 0.034 0.000 0.907 9 R CB -0.078 30.239 30.300 0.030 0.000 0.825 9 R HN -0.023 nan 8.270 nan 0.000 0.432 10 R N 0.766 121.206 120.500 -0.101 0.000 2.143 10 R HA -0.197 4.143 4.340 0.000 0.000 0.239 10 R C 0.962 177.166 176.300 -0.160 0.000 1.126 10 R CA 1.800 57.826 56.100 -0.123 0.000 0.927 10 R CB -0.457 29.736 30.300 -0.178 0.000 0.860 10 R HN 0.060 nan 8.270 nan 0.000 0.433 11 K N 0.119 120.310 120.400 -0.349 0.000 2.046 11 K HA -0.125 4.195 4.320 0.000 0.000 0.248 11 K C -0.406 176.019 176.600 -0.291 0.000 1.123 11 K CA 0.691 56.743 56.287 -0.392 0.000 1.145 11 K CB -0.360 31.765 32.500 -0.624 0.000 1.028 11 K HN 0.300 nan 8.250 nan 0.000 0.354 12 F N -0.111 119.753 119.950 -0.144 0.000 1.771 12 F HA -0.164 4.363 4.527 0.000 0.000 0.252 12 F C 0.552 176.303 175.800 -0.083 0.000 1.272 12 F CA -0.802 57.138 58.000 -0.100 0.000 1.227 12 F CB -0.196 38.752 39.000 -0.087 0.000 2.086 12 F HN 0.300 nan 8.300 nan 0.000 0.104 13 R N 2.336 122.927 120.500 0.151 0.000 4.980 13 R HA 0.222 4.562 4.340 0.000 0.000 0.190 13 R C 0.094 176.404 176.300 0.016 0.000 2.095 13 R CA 1.123 57.252 56.100 0.048 0.000 1.717 13 R CB 0.027 30.345 30.300 0.031 0.000 1.337 13 R HN 0.402 nan 8.270 nan 0.000 0.820 14 V N -0.071 119.854 119.914 0.017 0.000 3.718 14 V HA -0.041 4.079 4.120 0.000 0.000 0.288 14 V C 1.119 177.208 176.094 -0.008 0.000 1.861 14 V CA 0.163 62.459 62.300 -0.007 0.000 1.188 14 V CB -0.431 31.375 31.823 -0.028 0.000 0.977 14 V HN 0.380 nan 8.190 nan 0.000 0.317 15 R N 1.523 122.036 120.500 0.021 0.000 2.055 15 R HA 0.160 4.500 4.340 0.000 0.000 0.226 15 R C 1.916 178.234 176.300 0.030 0.000 1.135 15 R CA 2.451 58.570 56.100 0.032 0.000 0.959 15 R CB -0.579 29.788 30.300 0.112 0.000 0.854 15 R HN 0.696 nan 8.270 nan 0.000 0.431 16 N N 0.615 119.336 118.700 0.035 0.000 2.025 16 N HA -0.221 4.519 4.740 0.000 0.000 0.194 16 N C 1.734 177.235 175.510 -0.014 0.000 1.044 16 N CA 1.580 54.622 53.050 -0.012 0.000 0.851 16 N CB -0.502 37.951 38.487 -0.055 0.000 1.036 16 N HN 0.083 nan 8.380 nan 0.000 0.422 17 R N 1.655 122.148 120.500 -0.012 0.000 2.133 17 R HA -0.089 4.251 4.340 0.000 0.000 0.245 17 R C 2.174 178.467 176.300 -0.012 0.000 1.137 17 R CA 1.437 57.530 56.100 -0.012 0.000 0.947 17 R CB -1.042 29.253 30.300 -0.009 0.000 0.865 17 R HN 0.299 nan 8.270 nan 0.000 0.437 18 I N 0.240 120.803 120.570 -0.013 0.000 2.099 18 I HA -0.237 3.933 4.170 0.000 0.000 0.239 18 I C 0.987 177.096 176.117 -0.014 0.000 1.066 18 I CA 1.299 62.589 61.300 -0.017 0.000 1.324 18 I CB -0.366 37.616 38.000 -0.030 0.000 1.037 18 I HN 0.163 nan 8.210 nan 0.000 0.401 19 K N 0.341 120.733 120.400 -0.012 0.000 2.285 19 K HA -0.037 4.283 4.320 0.000 0.000 0.255 19 K C 1.113 177.707 176.600 -0.010 0.000 1.000 19 K CA 0.213 56.494 56.287 -0.009 0.000 0.887 19 K CB 0.242 32.737 32.500 -0.007 0.000 0.997 19 K HN 0.111 nan 8.250 nan 0.000 0.510 20 R N -0.621 119.874 120.500 -0.008 0.000 3.385 20 R HA -0.232 4.108 4.340 0.000 0.000 0.368 20 R C 1.027 177.324 176.300 -0.004 0.000 0.508 20 R CA 2.435 58.530 56.100 -0.008 0.000 1.497 20 R CB -2.656 27.636 30.300 -0.013 0.000 1.814 20 R HN 0.917 nan 8.270 nan 0.000 0.356 21 T N -1.860 112.692 114.554 -0.003 0.000 3.098 21 T HA 0.299 4.649 4.350 0.000 0.000 0.266 21 T C 1.641 176.344 174.700 0.006 0.000 1.145 21 T CA 1.897 63.997 62.100 0.001 0.000 1.092 21 T CB 0.193 69.061 68.868 0.002 0.000 0.908 21 T HN 1.099 nan 8.240 nan 0.000 0.526 22 G N 1.425 110.228 108.800 0.005 0.000 2.659 22 G HA2 -0.253 3.707 3.960 0.000 0.000 0.212 22 G HA3 -0.253 3.707 3.960 0.000 0.000 0.212 22 G C 0.336 175.245 174.900 0.014 0.000 1.226 22 G CA -0.293 44.813 45.100 0.010 0.000 0.739 22 G HN 0.664 nan 8.290 nan 0.000 0.528 23 R N 0.870 121.381 120.500 0.018 0.000 2.944 23 R HA 0.501 4.841 4.340 0.000 0.000 0.279 23 R C 0.822 177.134 176.300 0.020 0.000 1.048 23 R CA -0.083 56.032 56.100 0.025 0.000 1.196 23 R CB 0.015 30.335 30.300 0.032 0.000 1.134 23 R HN 0.285 nan 8.270 nan 0.000 0.525 24 L N 1.551 122.792 121.223 0.029 0.000 2.349 24 L HA 0.304 4.644 4.340 0.000 0.000 0.275 24 L C 0.699 177.578 176.870 0.014 0.000 1.115 24 L CA -0.045 54.811 54.840 0.026 0.000 0.820 24 L CB 0.697 42.781 42.059 0.041 0.000 1.135 24 L HN 0.563 nan 8.230 nan 0.000 0.445 25 R N 2.696 123.197 120.500 0.001 0.000 2.438 25 R HA 0.290 4.630 4.340 0.000 0.000 0.287 25 R C -0.247 176.042 176.300 -0.019 0.000 1.077 25 R CA -0.257 55.829 56.100 -0.023 0.000 1.034 25 R CB 0.529 30.812 30.300 -0.029 0.000 0.993 25 R HN 0.616 nan 8.270 nan 0.000 0.459 26 L N 4.124 125.312 121.223 -0.059 0.000 2.843 26 L HA 0.316 4.656 4.340 0.000 0.000 0.234 26 L C -0.808 175.986 176.870 -0.127 0.000 1.264 26 L CA -0.186 54.634 54.840 -0.034 0.000 1.052 26 L CB 0.733 42.811 42.059 0.032 0.000 1.372 26 L HN 0.679 nan 8.230 nan 0.000 0.466 27 S N 0.535 116.189 115.700 -0.077 0.000 2.558 27 S HA 0.257 4.727 4.470 0.000 0.000 0.288 27 S C -0.153 174.446 174.600 -0.003 0.000 1.318 27 S CA -0.161 57.997 58.200 -0.070 0.000 1.056 27 S CB 1.143 64.332 63.200 -0.018 0.000 0.853 27 S HN 0.296 nan 8.310 nan 0.000 0.505 28 V N 4.581 124.514 119.914 0.031 0.000 2.488 28 V HA 0.327 4.447 4.120 0.000 0.000 0.293 28 V C -0.611 175.705 176.094 0.369 0.000 1.027 28 V CA -0.688 61.702 62.300 0.148 0.000 0.862 28 V CB 0.970 32.829 31.823 0.060 0.000 1.008 28 V HN 0.863 nan 8.190 nan 0.000 0.428 29 F N 5.748 125.831 119.950 0.221 0.000 2.394 29 F HA 0.677 5.204 4.527 0.000 0.000 0.340 29 F C 0.345 176.244 175.800 0.165 0.000 1.105 29 F CA -0.578 57.614 58.000 0.319 0.000 1.124 29 F CB 0.753 39.860 39.000 0.178 0.000 1.145 29 F HN 0.483 nan 8.300 nan 0.000 0.505 30 R N 5.555 125.941 120.500 -0.189 0.000 2.412 30 R HA 0.291 4.631 4.340 0.000 0.000 0.304 30 R C -0.913 175.079 176.300 -0.514 0.000 1.066 30 R CA -0.481 55.268 56.100 -0.584 0.000 0.923 30 R CB 1.186 31.016 30.300 -0.783 0.000 1.156 30 R HN 0.871 nan 8.270 nan 0.000 0.513 31 S N 3.234 118.567 115.700 -0.612 0.000 2.646 31 S HA 0.218 4.688 4.470 0.000 0.000 0.273 31 S C 1.385 175.910 174.600 -0.126 0.000 1.168 31 S CA -0.869 57.178 58.200 -0.254 0.000 1.013 31 S CB 0.598 63.684 63.200 -0.189 0.000 1.098 31 S HN 0.609 nan 8.310 nan 0.000 0.544 32 L N 0.309 121.502 121.223 -0.049 0.000 2.056 32 L HA -0.018 4.322 4.340 0.000 0.000 0.207 32 L C 2.424 179.204 176.870 -0.149 0.000 1.078 32 L CA 1.468 56.267 54.840 -0.069 0.000 0.749 32 L CB -0.397 41.643 42.059 -0.032 0.000 0.901 32 L HN 0.726 nan 8.230 nan 0.000 0.433 33 K N -2.253 118.012 120.400 -0.225 0.000 2.354 33 K HA 0.148 4.468 4.320 0.000 0.000 0.194 33 K C -0.014 176.122 176.600 -0.773 0.000 1.038 33 K CA 0.073 56.079 56.287 -0.469 0.000 1.052 33 K CB 0.549 32.723 32.500 -0.544 0.000 0.861 33 K HN 0.277 nan 8.250 nan 0.000 0.535 34 H N -0.849 118.134 119.070 -0.145 0.000 2.931 34 H HA 0.425 4.981 4.556 0.000 0.000 0.331 34 H C -1.245 173.879 175.328 -0.341 0.000 1.273 34 H CA -0.903 54.975 56.048 -0.284 0.000 1.171 34 H CB 2.081 31.586 29.762 -0.429 0.000 1.898 34 H HN -0.108 nan 8.280 nan 0.000 0.562 35 I N 1.490 121.867 120.570 -0.322 0.000 2.571 35 I HA 0.251 4.421 4.170 0.000 0.000 0.286 35 I C -1.765 174.185 176.117 -0.279 0.000 1.134 35 I CA -0.608 60.549 61.300 -0.239 0.000 1.052 35 I CB 0.881 38.780 38.000 -0.168 0.000 1.237 35 I HN 0.324 nan 8.210 nan 0.000 0.435 36 Y N 6.289 126.520 120.300 -0.116 0.000 2.341 36 Y HA 0.785 5.335 4.550 0.000 0.000 0.338 36 Y C 0.354 176.291 175.900 0.063 0.000 0.965 36 Y CA -0.869 57.228 58.100 -0.005 0.000 1.108 36 Y CB 1.714 40.200 38.460 0.044 0.000 1.180 36 Y HN 0.561 nan 8.280 nan 0.000 0.458 37 A N 2.947 125.881 122.820 0.189 0.000 2.311 37 A HA 0.830 5.150 4.320 0.000 0.000 0.334 37 A C -0.928 176.742 177.584 0.142 0.000 1.139 37 A CA -0.683 51.446 52.037 0.153 0.000 0.830 37 A CB 1.771 20.849 19.000 0.131 0.000 1.234 37 A HN 0.766 nan 8.150 nan 0.000 0.483 38 Q N 0.931 120.798 119.800 0.112 0.000 2.378 38 Q HA 0.359 4.699 4.340 0.000 0.000 0.262 38 Q C -2.019 174.021 176.000 0.067 0.000 0.978 38 Q CA -0.634 55.223 55.803 0.090 0.000 0.918 38 Q CB 1.296 30.088 28.738 0.089 0.000 1.415 38 Q HN 0.607 nan 8.270 nan 0.000 0.409 39 I N 5.684 126.293 120.570 0.065 0.000 2.281 39 I HA 0.314 4.484 4.170 0.000 0.000 0.293 39 I C 0.017 176.158 176.117 0.041 0.000 1.085 39 I CA -0.093 61.242 61.300 0.057 0.000 1.257 39 I CB 0.152 38.192 38.000 0.067 0.000 1.430 39 I HN 0.594 nan 8.210 nan 0.000 0.489 40 I N 5.067 125.654 120.570 0.029 0.000 2.437 40 I HA 0.199 4.369 4.170 0.000 0.000 0.298 40 I C -0.005 176.123 176.117 0.018 0.000 0.984 40 I CA -0.451 60.861 61.300 0.021 0.000 1.214 40 I CB 1.753 39.760 38.000 0.012 0.000 1.365 40 I HN 0.437 nan 8.210 nan 0.000 0.469 41 D N 4.642 125.053 120.400 0.018 0.000 2.438 41 D HA 0.270 4.910 4.640 0.000 0.000 0.257 41 D C -0.459 175.848 176.300 0.012 0.000 1.148 41 D CA -0.419 53.590 54.000 0.016 0.000 0.902 41 D CB 0.678 41.489 40.800 0.019 0.000 1.062 41 D HN 0.340 nan 8.370 nan 0.000 0.518 42 D N 1.752 122.157 120.400 0.008 0.000 2.273 42 D HA 0.114 4.754 4.640 0.000 0.000 0.247 42 D C 1.007 177.310 176.300 0.005 0.000 1.313 42 D CA 0.066 54.069 54.000 0.006 0.000 0.974 42 D CB 0.404 41.206 40.800 0.004 0.000 1.157 42 D HN 0.459 nan 8.370 nan 0.000 0.533 43 E N -1.554 118.648 120.200 0.003 0.000 4.934 43 E HA -0.350 4.000 4.350 0.000 0.000 0.166 43 E C 1.276 177.878 176.600 0.003 0.000 1.091 43 E CA 1.780 58.181 56.400 0.002 0.000 2.341 43 E CB -0.795 28.907 29.700 0.003 0.000 1.744 43 E HN 0.393 nan 8.360 nan 0.000 0.492 44 K N -0.014 120.389 120.400 0.006 0.000 2.313 44 K HA 0.152 4.472 4.320 0.000 0.000 0.197 44 K C 0.923 177.527 176.600 0.006 0.000 1.061 44 K CA 0.976 57.267 56.287 0.006 0.000 0.980 44 K CB 0.808 33.313 32.500 0.009 0.000 0.888 44 K HN 0.310 nan 8.250 nan 0.000 0.502 45 G N 1.134 109.938 108.800 0.007 0.000 2.256 45 G HA2 -0.179 3.781 3.960 0.000 0.000 0.272 45 G HA3 -0.179 3.781 3.960 0.000 0.000 0.272 45 G C -0.602 174.303 174.900 0.008 0.000 1.076 45 G CA 0.249 45.353 45.100 0.007 0.000 0.882 45 G HN 0.135 nan 8.290 nan 0.000 0.497 46 V N -0.451 119.470 119.914 0.011 0.000 2.888 46 V HA 0.655 4.775 4.120 0.000 0.000 0.309 46 V C 0.515 176.619 176.094 0.017 0.000 1.114 46 V CA -0.509 61.799 62.300 0.013 0.000 0.940 46 V CB 2.119 33.950 31.823 0.013 0.000 1.021 46 V HN 0.353 nan 8.190 nan 0.000 0.426 47 T N 4.194 118.760 114.554 0.020 0.000 2.910 47 T HA 0.451 4.801 4.350 0.000 0.000 0.293 47 T C 0.569 175.286 174.700 0.028 0.000 1.015 47 T CA -0.047 62.069 62.100 0.026 0.000 1.094 47 T CB 1.327 70.214 68.868 0.031 0.000 0.968 47 T HN 0.407 nan 8.240 nan 0.000 0.521 48 L N 2.643 123.886 121.223 0.033 0.000 2.547 48 L HA 0.363 4.703 4.340 0.000 0.000 0.218 48 L C 0.215 177.108 176.870 0.038 0.000 1.048 48 L CA 0.549 55.410 54.840 0.033 0.000 0.859 48 L CB 0.265 42.344 42.059 0.034 0.000 1.128 48 L HN 0.379 nan 8.230 nan 0.000 0.483 49 V N -0.932 119.009 119.914 0.046 0.000 2.876 49 V HA 0.781 4.901 4.120 0.000 0.000 0.312 49 V C -0.595 175.534 176.094 0.058 0.000 1.085 49 V CA -0.572 61.759 62.300 0.051 0.000 0.945 49 V CB 2.077 33.934 31.823 0.058 0.000 1.017 49 V HN 0.237 nan 8.190 nan 0.000 0.428 50 S N 1.244 116.978 115.700 0.058 0.000 2.618 50 S HA 1.005 5.475 4.470 0.000 0.000 0.277 50 S C -0.758 173.880 174.600 0.064 0.000 1.138 50 S CA -0.389 57.852 58.200 0.068 0.000 0.844 50 S CB 2.357 65.597 63.200 0.067 0.000 1.127 50 S HN 2.168 nan 8.310 nan 0.000 0.474 51 A N 0.849 123.713 122.820 0.072 0.000 2.540 51 A HA 0.667 4.987 4.320 0.000 0.000 0.315 51 A C -0.634 176.974 177.584 0.041 0.000 1.037 51 A CA -0.608 51.457 52.037 0.046 0.000 0.940 51 A CB 0.521 19.546 19.000 0.042 0.000 1.262 51 A HN 0.869 nan 8.150 nan 0.000 0.377 52 S N 0.134 115.829 115.700 -0.010 0.000 2.726 52 S HA 0.689 5.159 4.470 0.000 0.000 0.308 52 S C 1.403 175.837 174.600 -0.276 0.000 1.115 52 S CA 0.156 58.274 58.200 -0.136 0.000 0.965 52 S CB 1.773 64.945 63.200 -0.046 0.000 1.145 52 S HN 1.349 nan 8.310 nan 0.000 0.532 53 S N 0.019 115.400 115.700 -0.531 0.000 2.362 53 S HA -0.051 4.419 4.470 0.000 0.000 0.221 53 S C 1.795 176.181 174.600 -0.356 0.000 1.032 53 S CA 1.076 59.063 58.200 -0.356 0.000 0.973 53 S CB -0.444 62.578 63.200 -0.297 0.000 0.849 53 S HN 0.533 nan 8.310 nan 0.000 0.465 54 L N 2.368 123.191 121.223 -0.667 0.000 2.044 54 L HA 0.381 4.721 4.340 0.000 0.000 0.205 54 L C 2.073 178.796 176.870 -0.245 0.000 1.075 54 L CA 1.977 56.474 54.840 -0.572 0.000 0.747 54 L CB -1.214 40.415 42.059 -0.716 0.000 0.903 54 L HN 0.278 nan 8.230 nan 0.000 0.435 55 A N 0.121 122.838 122.820 -0.172 0.000 2.121 55 A HA 0.148 4.468 4.320 0.000 0.000 0.204 55 A C 1.057 178.607 177.584 -0.056 0.000 1.365 55 A CA 1.241 53.239 52.037 -0.066 0.000 1.070 55 A CB -1.539 17.457 19.000 -0.007 0.000 0.756 55 A HN 0.770 nan 8.150 nan 0.000 0.521 56 L N -4.733 116.446 121.223 -0.073 0.000 3.607 56 L HA 0.148 4.488 4.340 0.000 0.000 0.397 56 L C -0.416 176.423 176.870 -0.051 0.000 1.225 56 L CA -0.701 54.110 54.840 -0.048 0.000 1.188 56 L CB -1.559 40.477 42.059 -0.039 0.000 1.299 56 L HN 0.203 nan 8.230 nan 0.000 0.559 57 K N 2.645 123.007 120.400 -0.064 0.000 2.587 57 K HA 0.005 4.325 4.320 0.000 0.000 0.252 57 K C -0.250 176.333 176.600 -0.027 0.000 1.092 57 K CA 1.428 57.687 56.287 -0.045 0.000 1.135 57 K CB -0.922 31.561 32.500 -0.028 0.000 0.921 57 K HN 0.693 nan 8.250 nan 0.000 0.504 58 L N -1.335 119.873 121.223 -0.024 0.000 2.403 58 L HA 0.750 5.090 4.340 0.000 0.000 0.253 58 L C -0.622 176.239 176.870 -0.014 0.000 1.045 58 L CA -1.423 53.405 54.840 -0.020 0.000 0.845 58 L CB 2.267 44.309 42.059 -0.029 0.000 1.447 58 L HN 0.588 nan 8.230 nan 0.000 0.411 59 K N -1.463 118.925 120.400 -0.020 0.000 2.670 59 K HA 0.652 4.972 4.320 0.000 0.000 0.289 59 K C -0.248 176.335 176.600 -0.029 0.000 1.045 59 K CA 0.013 56.285 56.287 -0.025 0.000 0.834 59 K CB 1.828 34.316 32.500 -0.021 0.000 1.531 59 K HN 0.997 nan 8.250 nan 0.000 0.376 60 G N 0.309 109.088 108.800 -0.034 0.000 3.505 60 G HA2 -0.007 3.953 3.960 0.000 0.000 0.210 60 G HA3 -0.007 3.953 3.960 0.000 0.000 0.210 60 G C -0.794 174.083 174.900 -0.038 0.000 1.047 60 G CA 0.211 45.292 45.100 -0.032 0.000 0.884 60 G HN 0.587 nan 8.290 nan 0.000 0.434 61 N N -0.056 118.616 118.700 -0.046 0.000 5.121 61 N HA 0.077 4.817 4.740 0.000 0.000 0.158 61 N C 1.072 176.544 175.510 -0.064 0.000 1.033 61 N CA -0.069 52.950 53.050 -0.053 0.000 1.122 61 N CB 0.836 39.294 38.487 -0.047 0.000 1.541 61 N HN -0.002 nan 8.380 nan 0.000 0.993 62 K N 0.660 121.014 120.400 -0.077 0.000 2.037 62 K HA -0.278 4.042 4.320 0.000 0.000 0.229 62 K C 1.779 178.326 176.600 -0.088 0.000 1.040 62 K CA 3.048 59.280 56.287 -0.092 0.000 0.981 62 K CB -1.289 31.152 32.500 -0.098 0.000 0.749 62 K HN 0.874 nan 8.250 nan 0.000 0.451 63 T N -0.619 113.883 114.554 -0.087 0.000 2.607 63 T HA -0.191 4.159 4.350 0.000 0.000 0.267 63 T C 1.884 176.542 174.700 -0.070 0.000 1.049 63 T CA 1.793 63.840 62.100 -0.088 0.000 1.162 63 T CB -0.474 68.336 68.868 -0.096 0.000 0.863 63 T HN 0.396 nan 8.240 nan 0.000 0.424 64 E N 0.776 120.940 120.200 -0.061 0.000 2.160 64 E HA -0.077 4.273 4.350 0.000 0.000 0.195 64 E C 2.415 178.987 176.600 -0.046 0.000 0.991 64 E CA 1.118 57.488 56.400 -0.049 0.000 0.810 64 E CB -0.412 29.262 29.700 -0.043 0.000 0.742 64 E HN 0.397 nan 8.360 nan 0.000 0.466 65 V N 1.412 121.294 119.914 -0.054 0.000 2.295 65 V HA -0.299 3.821 4.120 0.000 0.000 0.246 65 V C 2.343 178.405 176.094 -0.055 0.000 1.049 65 V CA 1.842 64.110 62.300 -0.054 0.000 1.024 65 V CB -0.804 30.981 31.823 -0.064 0.000 0.648 65 V HN 0.333 nan 8.190 nan 0.000 0.447 66 A N 0.317 123.101 122.820 -0.060 0.000 1.841 66 A HA -0.316 4.004 4.320 0.000 0.000 0.216 66 A C 2.380 179.950 177.584 -0.024 0.000 1.199 66 A CA 2.432 54.440 52.037 -0.049 0.000 0.621 66 A CB -0.744 18.222 19.000 -0.057 0.000 0.835 66 A HN 0.487 nan 8.150 nan 0.000 0.445 67 R N -0.576 119.908 120.500 -0.027 0.000 2.134 67 R HA -0.267 4.073 4.340 0.000 0.000 0.248 67 R C 2.436 178.731 176.300 -0.008 0.000 1.143 67 R CA 2.283 58.374 56.100 -0.015 0.000 0.957 67 R CB -0.389 29.895 30.300 -0.026 0.000 0.867 67 R HN 0.745 nan 8.270 nan 0.000 0.441 68 Q N -0.393 119.397 119.800 -0.017 0.000 1.993 68 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 68 Q C 2.171 178.166 176.000 -0.008 0.000 0.984 68 Q CA 1.741 57.535 55.803 -0.015 0.000 0.837 68 Q CB -0.286 28.438 28.738 -0.023 0.000 0.902 68 Q HN 0.320 nan 8.270 nan 0.000 0.423 69 V N 0.780 120.684 119.914 -0.017 0.000 2.660 69 V HA -0.220 3.900 4.120 0.000 0.000 0.257 69 V C 1.749 177.856 176.094 0.022 0.000 1.088 69 V CA 2.248 64.540 62.300 -0.014 0.000 1.106 69 V CB -0.729 31.067 31.823 -0.045 0.000 0.686 69 V HN 0.518 nan 8.190 nan 0.000 0.481 70 G N -0.154 108.667 108.800 0.036 0.000 2.425 70 G HA2 -0.173 3.787 3.960 0.000 0.000 0.213 70 G HA3 -0.173 3.787 3.960 0.000 0.000 0.213 70 G C 1.559 176.493 174.900 0.056 0.000 1.201 70 G CA 0.593 45.737 45.100 0.074 0.000 0.799 70 G HN 0.504 nan 8.290 nan 0.000 0.534 71 R N 0.886 121.404 120.500 0.030 0.000 2.133 71 R HA -0.110 4.230 4.340 0.000 0.000 0.247 71 R C 2.881 179.194 176.300 0.021 0.000 1.151 71 R CA 1.252 57.362 56.100 0.018 0.000 0.971 71 R CB -0.498 29.804 30.300 0.003 0.000 0.866 71 R HN 0.353 nan 8.270 nan 0.000 0.447 72 A N 1.881 124.712 122.820 0.020 0.000 1.858 72 A HA -0.139 4.181 4.320 0.000 0.000 0.216 72 A C 2.150 179.754 177.584 0.033 0.000 1.190 72 A CA 1.042 53.090 52.037 0.018 0.000 0.617 72 A CB -0.612 18.393 19.000 0.009 0.000 0.827 72 A HN 0.245 nan 8.150 nan 0.000 0.443 73 L N -0.344 120.908 121.223 0.049 0.000 2.079 73 L HA -0.185 4.155 4.340 0.000 0.000 0.210 73 L C 2.585 179.498 176.870 0.071 0.000 1.081 73 L CA 2.491 57.372 54.840 0.068 0.000 0.752 73 L CB -1.442 40.675 42.059 0.097 0.000 0.896 73 L HN 0.438 nan 8.230 nan 0.000 0.433 74 A N 0.078 122.938 122.820 0.067 0.000 1.824 74 A HA -0.238 4.082 4.320 0.000 0.000 0.215 74 A C 1.922 179.530 177.584 0.041 0.000 1.209 74 A CA 1.585 53.656 52.037 0.058 0.000 0.614 74 A CB -0.850 18.173 19.000 0.039 0.000 0.852 74 A HN 0.548 nan 8.150 nan 0.000 0.447 75 E N -0.039 120.178 120.200 0.028 0.000 2.170 75 E HA -0.357 3.994 4.350 0.000 0.000 0.229 75 E C 2.052 178.667 176.600 0.025 0.000 1.074 75 E CA 2.252 58.664 56.400 0.021 0.000 0.930 75 E CB -0.436 29.273 29.700 0.015 0.000 0.806 75 E HN 0.643 nan 8.360 nan 0.000 0.478 76 K N 0.465 120.882 120.400 0.029 0.000 2.001 76 K HA -0.199 4.121 4.320 0.000 0.000 0.214 76 K C 2.314 178.936 176.600 0.035 0.000 1.050 76 K CA 1.330 57.636 56.287 0.030 0.000 0.934 76 K CB -0.393 32.127 32.500 0.033 0.000 0.718 76 K HN 0.155 nan 8.250 nan 0.000 0.443 77 A N 2.050 124.897 122.820 0.046 0.000 1.852 77 A HA -0.246 4.074 4.320 0.000 0.000 0.217 77 A C 2.251 179.860 177.584 0.043 0.000 1.215 77 A CA 1.874 53.943 52.037 0.052 0.000 0.641 77 A CB -1.185 17.858 19.000 0.071 0.000 0.838 77 A HN 0.264 nan 8.150 nan 0.000 0.450 78 L N -1.048 120.199 121.223 0.040 0.000 2.054 78 L HA -0.383 3.957 4.340 0.000 0.000 0.220 78 L C 3.105 179.990 176.870 0.025 0.000 1.081 78 L CA 1.695 56.554 54.840 0.031 0.000 0.780 78 L CB -0.715 41.358 42.059 0.023 0.000 0.893 78 L HN 0.557 nan 8.230 nan 0.000 0.438 79 A N -0.153 122.681 122.820 0.023 0.000 1.903 79 A HA -0.229 4.091 4.320 0.000 0.000 0.219 79 A C 2.047 179.643 177.584 0.021 0.000 1.191 79 A CA 1.869 53.918 52.037 0.020 0.000 0.638 79 A CB -0.834 18.177 19.000 0.019 0.000 0.823 79 A HN 0.475 nan 8.150 nan 0.000 0.451 80 L N -1.365 119.873 121.223 0.025 0.000 2.610 80 L HA 0.139 4.479 4.340 0.000 0.000 0.232 80 L C 1.851 178.736 176.870 0.025 0.000 1.149 80 L CA 0.519 55.374 54.840 0.025 0.000 0.872 80 L CB -0.519 41.557 42.059 0.028 0.000 0.992 80 L HN 0.682 nan 8.230 nan 0.000 0.447 81 G N -0.122 108.693 108.800 0.026 0.000 2.268 81 G HA2 -0.255 3.705 3.960 0.000 0.000 0.240 81 G HA3 -0.255 3.705 3.960 0.000 0.000 0.240 81 G C 0.427 175.346 174.900 0.032 0.000 1.010 81 G CA -0.409 44.707 45.100 0.026 0.000 0.618 81 G HN 0.131 nan 8.290 nan 0.000 0.516 82 I N 1.756 122.349 120.570 0.038 0.000 2.845 82 I HA 0.087 4.257 4.170 0.000 0.000 0.290 82 I C 1.219 177.369 176.117 0.056 0.000 1.202 82 I CA 1.340 62.670 61.300 0.049 0.000 1.406 82 I CB 0.888 38.923 38.000 0.058 0.000 1.383 82 I HN 0.390 nan 8.210 nan 0.000 0.549 83 K N 5.012 125.447 120.400 0.058 0.000 2.446 83 K HA 0.173 4.493 4.320 0.000 0.000 0.238 83 K C 0.173 176.826 176.600 0.087 0.000 1.193 83 K CA -0.185 56.138 56.287 0.060 0.000 0.782 83 K CB 0.417 32.943 32.500 0.044 0.000 1.506 83 K HN 0.529 nan 8.250 nan 0.000 0.417 84 Q N 1.902 121.753 119.800 0.084 0.000 2.304 84 Q HA 0.234 4.574 4.340 0.000 0.000 0.260 84 Q C -0.605 175.471 176.000 0.127 0.000 0.965 84 Q CA -0.470 55.400 55.803 0.110 0.000 0.898 84 Q CB 1.632 30.419 28.738 0.081 0.000 1.196 84 Q HN 0.194 nan 8.270 nan 0.000 0.402 85 V N -1.801 118.225 119.914 0.187 0.000 3.159 85 V HA 0.854 4.974 4.120 0.000 0.000 0.308 85 V C -0.128 176.012 176.094 0.078 0.000 1.190 85 V CA -0.615 61.769 62.300 0.140 0.000 1.037 85 V CB 1.242 33.168 31.823 0.171 0.000 1.060 85 V HN 0.841 nan 8.190 nan 0.000 0.437 86 A N 1.285 124.103 122.820 -0.004 0.000 3.707 86 A HA 0.812 5.132 4.320 0.000 0.000 0.150 86 A C 0.091 177.546 177.584 -0.216 0.000 1.404 86 A CA 1.212 53.211 52.037 -0.065 0.000 0.977 86 A CB -0.251 18.723 19.000 -0.044 0.000 1.174 86 A HN 2.122 nan 8.150 nan 0.000 0.547 87 F N -1.028 118.712 119.950 -0.350 0.000 3.322 87 F HA 0.149 4.676 4.527 0.000 0.000 0.273 87 F C -0.558 175.136 175.800 -0.177 0.000 0.825 87 F CA -0.652 57.097 58.000 -0.418 0.000 1.541 87 F CB -0.577 37.938 39.000 -0.808 0.000 1.636 87 F HN 0.608 nan 8.300 nan 0.000 0.865 88 D N 3.320 123.393 120.400 -0.545 0.000 1.944 88 D HA 0.326 4.966 4.640 0.000 0.000 0.262 88 D C 1.213 177.199 176.300 -0.524 0.000 1.127 88 D CA 1.664 55.433 54.000 -0.384 0.000 0.957 88 D CB 0.427 41.076 40.800 -0.253 0.000 1.227 88 D HN 0.787 nan 8.370 nan 0.000 0.483 89 R N -2.743 117.588 120.500 -0.281 0.000 2.564 89 R HA 0.072 4.412 4.340 0.000 0.000 0.048 89 R C 1.065 177.335 176.300 -0.049 0.000 0.499 89 R CA 0.942 56.990 56.100 -0.087 0.000 0.813 89 R CB -1.749 28.590 30.300 0.065 0.000 0.821 89 R HN 0.551 nan 8.270 nan 0.000 0.592 90 G N 2.483 111.187 108.800 -0.161 0.000 2.596 90 G HA2 -0.373 3.587 3.960 0.000 0.000 0.421 90 G HA3 -0.373 3.587 3.960 0.000 0.000 0.421 90 G C -0.998 173.659 174.900 -0.406 0.000 1.364 90 G CA 1.000 45.909 45.100 -0.318 0.000 0.954 90 G HN 0.332 nan 8.290 nan 0.000 0.524 91 P HA 0.060 nan 4.420 nan 0.000 0.237 91 P C -0.225 176.881 177.300 -0.324 0.000 1.178 91 P CA 0.669 63.404 63.100 -0.608 0.000 0.766 91 P CB 0.034 31.117 31.700 -1.030 0.000 0.876 92 Y N 1.841 122.140 120.300 -0.002 0.000 2.480 92 Y HA 0.183 4.733 4.550 0.000 0.000 0.341 92 Y C 1.421 177.379 175.900 0.098 0.000 1.031 92 Y CA -1.467 56.675 58.100 0.070 0.000 1.295 92 Y CB -0.264 38.253 38.460 0.094 0.000 1.162 92 Y HN -0.097 nan 8.280 nan 0.000 0.523 93 K N 3.454 124.005 120.400 0.251 0.000 2.401 93 K HA -0.007 4.313 4.320 0.000 0.000 0.278 93 K C -0.652 176.131 176.600 0.306 0.000 1.018 93 K CA -0.514 55.907 56.287 0.224 0.000 0.981 93 K CB 0.269 32.863 32.500 0.157 0.000 0.933 93 K HN 0.670 nan 8.250 nan 0.000 0.477 94 Y N 4.528 124.949 120.300 0.201 0.000 2.828 94 Y HA -0.040 4.510 4.550 0.000 0.000 0.364 94 Y C -0.799 175.265 175.900 0.273 0.000 1.277 94 Y CA 1.161 59.408 58.100 0.244 0.000 1.713 94 Y CB -0.484 38.102 38.460 0.210 0.000 1.278 94 Y HN 0.727 nan 8.280 nan 0.000 0.502 95 H N 2.825 121.801 119.070 -0.157 0.000 3.060 95 H HA 0.403 4.959 4.556 0.000 0.000 0.330 95 H C 0.753 176.000 175.328 -0.135 0.000 1.305 95 H CA -0.441 55.531 56.048 -0.125 0.000 1.209 95 H CB 0.802 30.565 29.762 0.002 0.000 1.913 95 H HN 0.637 nan 8.280 nan 0.000 0.534 96 G N 3.394 111.815 108.800 -0.632 0.000 2.767 96 G HA2 -0.459 3.501 3.960 0.000 0.000 0.360 96 G HA3 -0.459 3.501 3.960 0.000 0.000 0.360 96 G C 1.468 176.219 174.900 -0.248 0.000 1.050 96 G CA 1.307 46.126 45.100 -0.468 0.000 0.914 96 G HN 0.677 nan 8.290 nan 0.000 0.805 97 R N 0.543 120.929 120.500 -0.190 0.000 2.196 97 R HA -0.188 4.152 4.340 0.000 0.000 0.227 97 R C 3.000 179.245 176.300 -0.092 0.000 1.108 97 R CA 2.855 58.876 56.100 -0.131 0.000 0.884 97 R CB -1.646 28.575 30.300 -0.132 0.000 0.839 97 R HN 0.914 nan 8.270 nan 0.000 0.431 98 V N 0.164 120.042 119.914 -0.061 0.000 2.287 98 V HA -0.254 3.866 4.120 0.000 0.000 0.248 98 V C 2.570 178.689 176.094 0.042 0.000 1.053 98 V CA 2.341 64.670 62.300 0.047 0.000 1.027 98 V CB -0.796 31.106 31.823 0.132 0.000 0.646 98 V HN 0.346 nan 8.190 nan 0.000 0.447 99 K N 1.383 121.657 120.400 -0.210 0.000 2.044 99 K HA -0.208 4.112 4.320 0.000 0.000 0.210 99 K C 2.230 178.708 176.600 -0.204 0.000 1.049 99 K CA 2.046 58.020 56.287 -0.523 0.000 0.927 99 K CB -0.602 31.503 32.500 -0.660 0.000 0.713 99 K HN 0.551 nan 8.250 nan 0.000 0.443 100 A N 1.957 124.695 122.820 -0.137 0.000 1.933 100 A HA -0.147 4.173 4.320 0.000 0.000 0.218 100 A C 2.106 179.686 177.584 -0.007 0.000 1.175 100 A CA 1.241 53.233 52.037 -0.074 0.000 0.628 100 A CB -0.677 18.273 19.000 -0.083 0.000 0.814 100 A HN 0.463 nan 8.150 nan 0.000 0.444 101 L N -0.128 121.118 121.223 0.037 0.000 2.013 101 L HA -0.221 4.119 4.340 0.000 0.000 0.212 101 L C 2.651 179.636 176.870 0.191 0.000 1.073 101 L CA 2.575 57.485 54.840 0.116 0.000 0.753 101 L CB -1.323 40.835 42.059 0.164 0.000 0.890 101 L HN 0.423 nan 8.230 nan 0.000 0.432 102 A N -0.028 122.931 122.820 0.232 0.000 1.940 102 A HA -0.211 4.109 4.320 0.000 0.000 0.219 102 A C 1.878 179.498 177.584 0.059 0.000 1.176 102 A CA 1.633 53.795 52.037 0.210 0.000 0.631 102 A CB -0.451 18.558 19.000 0.015 0.000 0.814 102 A HN 0.629 nan 8.150 nan 0.000 0.446 103 E N -0.091 120.117 120.200 0.012 0.000 2.204 103 E HA -0.142 4.208 4.350 0.000 0.000 0.195 103 E C 2.041 178.624 176.600 -0.027 0.000 0.990 103 E CA 1.110 57.488 56.400 -0.037 0.000 0.821 103 E CB -1.045 28.637 29.700 -0.031 0.000 0.750 103 E HN 0.589 nan 8.360 nan 0.000 0.477 104 G N 1.682 110.496 108.800 0.024 0.000 2.418 104 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 104 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 104 G C 1.672 176.596 174.900 0.039 0.000 1.158 104 G CA 1.080 46.201 45.100 0.035 0.000 0.771 104 G HN 0.422 nan 8.290 nan 0.000 0.545 105 A N 0.221 123.093 122.820 0.085 0.000 2.259 105 A HA 0.168 4.488 4.320 0.000 0.000 0.212 105 A C 1.455 178.985 177.584 -0.090 0.000 1.178 105 A CA 0.055 52.148 52.037 0.093 0.000 0.734 105 A CB -0.228 18.993 19.000 0.367 0.000 0.774 105 A HN 0.407 nan 8.150 nan 0.000 0.481 106 R N -0.248 120.170 120.500 -0.137 0.000 2.590 106 R HA 0.306 4.646 4.340 0.000 0.000 0.274 106 R C -0.072 176.174 176.300 -0.090 0.000 1.061 106 R CA 0.316 56.316 56.100 -0.167 0.000 1.081 106 R CB 0.176 30.390 30.300 -0.143 0.000 0.984 106 R HN 0.346 nan 8.270 nan 0.000 0.448 107 E N 0.248 120.394 120.200 -0.089 0.000 4.943 107 E HA -0.073 4.277 4.350 0.000 0.000 0.196 107 E C -1.218 175.364 176.600 -0.031 0.000 1.177 107 E CA 0.834 57.204 56.400 -0.049 0.000 1.160 107 E CB -1.311 28.370 29.700 -0.031 0.000 1.030 107 E HN 1.053 nan 8.360 nan 0.000 0.391 108 G N 0.592 109.372 108.800 -0.033 0.000 2.873 108 G HA2 0.513 4.473 3.960 0.000 0.000 0.507 108 G HA3 0.513 4.473 3.960 0.000 0.000 0.507 108 G C 1.048 175.950 174.900 0.003 0.000 1.440 108 G CA 0.603 45.700 45.100 -0.004 0.000 1.016 108 G HN 1.622 nan 8.290 nan 0.000 0.615 109 G N 1.908 110.720 108.800 0.021 0.000 2.805 109 G HA2 -0.154 3.806 3.960 0.000 0.000 0.360 109 G HA3 -0.154 3.806 3.960 0.000 0.000 0.360 109 G C 1.318 176.227 174.900 0.016 0.000 1.164 109 G CA 2.066 47.195 45.100 0.049 0.000 0.954 109 G HN 2.410 nan 8.290 nan 0.000 0.597 110 L N -1.552 119.695 121.223 0.041 0.000 6.783 110 L HA -0.305 4.035 4.340 0.000 0.000 0.053 110 L C 0.649 177.410 176.870 -0.181 0.000 2.106 110 L CA 2.194 56.867 54.840 -0.277 0.000 1.534 110 L CB -1.221 40.600 42.059 -0.396 0.000 2.866 110 L HN 1.481 nan 8.230 nan 0.000 1.099 111 E N 0.668 120.660 120.200 -0.347 0.000 2.484 111 E HA -0.198 4.152 4.350 0.000 0.000 0.181 111 E C -1.047 175.569 176.600 0.026 0.000 1.458 111 E CA 0.970 57.295 56.400 -0.125 0.000 0.667 111 E CB -1.119 28.593 29.700 0.020 0.000 1.125 111 E HN 0.556 nan 8.360 nan 0.000 0.384 112 F N 0.000 119.885 119.950 -0.108 0.000 2.286 112 F HA 0.000 4.527 4.527 0.000 0.000 0.279 112 F CA 0.000 57.876 58.000 -0.207 0.000 1.383 112 F CB 0.000 38.812 39.000 -0.313 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574