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 2zxw_1_S DATA FIRST_RESID 4 DATA SEQUENCE GGVPTDEEQA TGLEREVMLA ARKGQDPYNI LAPKATSGTK EDPNLVPSIT DATA SEQUENCE NKRIVGCICE EDNSTVIWFW LHKGEAQRCP SCGTHYKLVP HQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.900 174.900 -0.000 0.000 0.946 4 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 5 G N -2.255 106.544 108.800 -0.000 0.000 2.184 5 G HA2 0.049 4.009 3.960 -0.000 0.000 0.206 5 G HA3 0.049 4.009 3.960 -0.000 0.000 0.206 5 G C 0.055 174.955 174.900 -0.001 0.000 0.995 5 G CA 0.530 45.630 45.100 -0.001 0.000 0.651 5 G HN 1.607 nan 8.290 nan 0.000 0.511 6 V N 3.699 123.612 119.914 -0.001 0.000 2.370 6 V HA 0.533 4.653 4.120 -0.000 0.000 0.283 6 V C -0.829 175.264 176.094 -0.001 0.000 1.023 6 V CA -1.366 60.933 62.300 -0.001 0.000 0.857 6 V CB 1.401 33.223 31.823 -0.001 0.000 0.985 6 V HN 0.331 nan 8.190 nan 0.000 0.443 7 P HA 0.169 nan 4.420 nan 0.000 0.269 7 P C -0.098 177.201 177.300 -0.001 0.000 1.217 7 P CA -0.015 63.084 63.100 -0.001 0.000 0.783 7 P CB 0.522 32.221 31.700 -0.002 0.000 0.898 8 T N -2.510 112.044 114.554 -0.001 0.000 2.927 8 T HA 0.181 4.531 4.350 -0.000 0.000 0.281 8 T C 0.910 175.609 174.700 -0.001 0.000 0.998 8 T CA -0.558 61.541 62.100 -0.001 0.000 1.019 8 T CB 0.935 69.803 68.868 0.000 0.000 1.061 8 T HN 0.179 nan 8.240 nan 0.000 0.518 9 D N 0.321 120.720 120.400 -0.002 0.000 2.116 9 D HA -0.129 4.511 4.640 -0.000 0.000 0.193 9 D C 1.852 178.151 176.300 -0.001 0.000 0.998 9 D CA 1.656 55.655 54.000 -0.002 0.000 0.836 9 D CB -0.259 40.540 40.800 -0.002 0.000 0.951 9 D HN 0.845 nan 8.370 nan 0.000 0.449 10 E N 1.093 121.294 120.200 0.001 0.000 2.085 10 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 10 E C 1.738 178.339 176.600 0.002 0.000 0.994 10 E CA 1.465 57.866 56.400 0.002 0.000 0.801 10 E CB -0.126 29.576 29.700 0.003 0.000 0.743 10 E HN 0.370 nan 8.360 nan 0.000 0.453 11 E N -0.752 119.448 120.200 0.001 0.000 2.152 11 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 11 E C 1.850 178.449 176.600 -0.000 0.000 0.983 11 E CA 1.103 57.504 56.400 0.001 0.000 0.818 11 E CB 0.079 29.779 29.700 0.000 0.000 0.758 11 E HN 0.307 nan 8.360 nan 0.000 0.467 12 Q N -0.505 119.294 119.800 -0.002 0.000 2.215 12 Q HA 0.241 4.581 4.340 -0.000 0.000 0.257 12 Q C -0.176 175.821 176.000 -0.005 0.000 0.792 12 Q CA 0.001 55.802 55.803 -0.003 0.000 0.958 12 Q CB 0.803 29.539 28.738 -0.003 0.000 1.158 12 Q HN 0.119 nan 8.270 nan 0.000 0.490 13 A N 0.954 123.770 122.820 -0.006 0.000 2.565 13 A HA 0.286 4.606 4.320 -0.000 0.000 0.237 13 A C 0.198 177.776 177.584 -0.010 0.000 1.053 13 A CA 0.946 52.978 52.037 -0.009 0.000 0.755 13 A CB 0.435 19.430 19.000 -0.009 0.000 0.980 13 A HN 0.290 nan 8.150 nan 0.000 0.506 14 T N 0.978 115.523 114.554 -0.014 0.000 2.693 14 T HA 0.660 5.010 4.350 -0.000 0.000 0.278 14 T C 1.127 175.813 174.700 -0.024 0.000 0.994 14 T CA 1.017 63.109 62.100 -0.014 0.000 1.033 14 T CB 0.493 69.354 68.868 -0.012 0.000 1.342 14 T HN 2.399 nan 8.240 nan 0.000 0.538 15 G N 1.003 109.789 108.800 -0.023 0.000 2.616 15 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.361 15 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.361 15 G C 0.982 175.846 174.900 -0.060 0.000 1.361 15 G CA 0.964 46.044 45.100 -0.035 0.000 0.969 15 G HN 0.992 nan 8.290 nan 0.000 0.528 16 L N 0.850 122.011 121.223 -0.103 0.000 2.141 16 L HA 0.105 4.445 4.340 -0.000 0.000 0.209 16 L C 2.677 179.447 176.870 -0.167 0.000 1.094 16 L CA 2.871 57.593 54.840 -0.197 0.000 0.763 16 L CB -0.656 41.233 42.059 -0.284 0.000 0.908 16 L HN 0.806 nan 8.230 nan 0.000 0.437 17 E N -0.350 119.787 120.200 -0.105 0.000 2.085 17 E HA -0.330 4.020 4.350 -0.000 0.000 0.194 17 E C 2.394 178.966 176.600 -0.046 0.000 0.994 17 E CA 1.485 57.842 56.400 -0.072 0.000 0.801 17 E CB -0.153 29.518 29.700 -0.049 0.000 0.743 17 E HN 0.530 nan 8.360 nan 0.000 0.453 18 R N 0.535 121.015 120.500 -0.034 0.000 2.073 18 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 18 R C 2.269 178.572 176.300 0.004 0.000 1.134 18 R CA 1.832 57.925 56.100 -0.011 0.000 0.952 18 R CB -0.128 30.168 30.300 -0.006 0.000 0.850 18 R HN 0.207 nan 8.270 nan 0.000 0.433 19 E N -0.310 119.893 120.200 0.004 0.000 2.070 19 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 19 E C 1.964 178.618 176.600 0.090 0.000 1.004 19 E CA 1.803 58.237 56.400 0.058 0.000 0.805 19 E CB 0.011 29.765 29.700 0.090 0.000 0.744 19 E HN 0.195 nan 8.360 nan 0.000 0.451 20 V N 1.359 121.297 119.914 0.040 0.000 2.343 20 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 20 V C 2.351 178.479 176.094 0.056 0.000 1.051 20 V CA 1.870 64.216 62.300 0.077 0.000 1.036 20 V CB -0.406 31.416 31.823 -0.002 0.000 0.654 20 V HN 0.390 nan 8.190 nan 0.000 0.451 21 M N -0.759 118.857 119.600 0.026 0.000 2.086 21 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 21 M C 2.120 178.437 176.300 0.028 0.000 1.067 21 M CA 2.019 57.331 55.300 0.021 0.000 1.116 21 M CB -0.145 32.460 32.600 0.008 0.000 1.348 21 M HN 0.267 nan 8.290 nan 0.000 0.407 22 L N 0.214 121.457 121.223 0.034 0.000 1.961 22 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 22 L C 2.831 179.725 176.870 0.041 0.000 1.072 22 L CA 1.412 56.273 54.840 0.035 0.000 0.749 22 L CB -1.194 40.887 42.059 0.038 0.000 0.889 22 L HN 0.409 nan 8.230 nan 0.000 0.432 23 A N 0.180 123.036 122.820 0.059 0.000 1.915 23 A HA -0.344 3.976 4.320 -0.000 0.000 0.220 23 A C 2.481 180.091 177.584 0.043 0.000 1.198 23 A CA 2.486 54.558 52.037 0.057 0.000 0.647 23 A CB -1.048 18.006 19.000 0.090 0.000 0.825 23 A HN 0.492 nan 8.150 nan 0.000 0.456 24 A N -0.438 122.409 122.820 0.045 0.000 1.940 24 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 24 A C 2.236 179.835 177.584 0.024 0.000 1.176 24 A CA 1.925 53.983 52.037 0.034 0.000 0.631 24 A CB -0.523 18.496 19.000 0.032 0.000 0.814 24 A HN 0.682 nan 8.150 nan 0.000 0.446 25 R N 0.224 120.738 120.500 0.023 0.000 2.066 25 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 25 R C 1.432 177.741 176.300 0.016 0.000 1.131 25 R CA 1.763 57.873 56.100 0.017 0.000 0.955 25 R CB -0.317 29.993 30.300 0.017 0.000 0.851 25 R HN 0.415 nan 8.270 nan 0.000 0.432 26 K N 0.034 120.444 120.400 0.017 0.000 2.616 26 K HA 0.036 4.356 4.320 -0.000 0.000 0.192 26 K C 0.595 177.203 176.600 0.013 0.000 1.031 26 K CA 0.561 56.856 56.287 0.014 0.000 1.004 26 K CB 0.009 32.519 32.500 0.015 0.000 0.810 26 K HN 0.577 nan 8.250 nan 0.000 0.497 27 G N 1.939 110.748 108.800 0.014 0.000 2.305 27 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.287 27 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.287 27 G C -0.333 174.573 174.900 0.011 0.000 1.036 27 G CA 0.357 45.464 45.100 0.012 0.000 0.887 27 G HN 0.401 nan 8.290 nan 0.000 0.505 28 Q N -1.109 118.700 119.800 0.014 0.000 2.306 28 Q HA 0.618 4.958 4.340 -0.000 0.000 0.269 28 Q C -0.525 175.483 176.000 0.014 0.000 1.053 28 Q CA -0.739 55.069 55.803 0.008 0.000 0.879 28 Q CB 1.517 30.258 28.738 0.004 0.000 1.344 28 Q HN 0.139 nan 8.270 nan 0.000 0.464 29 D N 0.158 120.557 120.400 -0.002 0.000 3.060 29 D HA 0.182 4.822 4.640 -0.000 0.000 0.326 29 D C -1.917 174.357 176.300 -0.045 0.000 1.253 29 D CA -1.391 52.611 54.000 0.004 0.000 0.737 29 D CB 0.675 41.481 40.800 0.010 0.000 1.260 29 D HN 0.258 nan 8.370 nan 0.000 0.542 30 P HA -0.131 nan 4.420 nan 0.000 0.221 30 P C 0.636 177.642 177.300 -0.490 0.000 1.145 30 P CA 0.848 63.754 63.100 -0.323 0.000 0.795 30 P CB 0.070 31.508 31.700 -0.436 0.000 0.775 31 Y N -0.661 119.636 120.300 -0.005 0.000 2.524 31 Y HA 0.233 4.783 4.550 -0.000 0.000 0.266 31 Y C 0.762 176.656 175.900 -0.009 0.000 1.180 31 Y CA -0.392 57.704 58.100 -0.007 0.000 1.244 31 Y CB -0.328 38.129 38.460 -0.005 0.000 1.125 31 Y HN -0.085 nan 8.280 nan 0.000 0.524 32 N N 0.441 119.174 118.700 0.055 0.000 2.754 32 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 32 N C 0.703 176.240 175.510 0.045 0.000 1.093 32 N CA 0.878 53.947 53.050 0.032 0.000 0.699 32 N CB -1.384 37.113 38.487 0.017 0.000 1.016 32 N HN 0.455 nan 8.380 nan 0.000 0.552 33 I N 0.013 120.617 120.570 0.056 0.000 2.439 33 I HA -0.074 4.096 4.170 -0.000 0.000 0.251 33 I C 1.269 177.403 176.117 0.027 0.000 1.139 33 I CA 1.040 62.366 61.300 0.044 0.000 1.438 33 I CB 0.103 38.134 38.000 0.051 0.000 1.085 33 I HN 0.126 nan 8.210 nan 0.000 0.427 34 L N 0.388 121.625 121.223 0.023 0.000 2.375 34 L HA 0.557 4.897 4.340 -0.000 0.000 0.268 34 L C 0.206 177.083 176.870 0.011 0.000 1.058 34 L CA -0.867 53.982 54.840 0.016 0.000 0.803 34 L CB 0.976 43.044 42.059 0.014 0.000 1.212 34 L HN -0.038 nan 8.230 nan 0.000 0.451 35 A N 2.140 124.965 122.820 0.009 0.000 2.320 35 A HA 0.606 4.926 4.320 -0.000 0.000 0.287 35 A C -2.151 175.437 177.584 0.007 0.000 1.181 35 A CA -1.220 50.820 52.037 0.006 0.000 0.831 35 A CB -0.344 18.658 19.000 0.003 0.000 1.102 35 A HN 0.492 nan 8.150 nan 0.000 0.513 36 P HA 0.222 nan 4.420 nan 0.000 0.271 36 P C -0.552 176.756 177.300 0.013 0.000 1.220 36 P CA -0.330 62.777 63.100 0.012 0.000 0.768 36 P CB 0.524 32.235 31.700 0.019 0.000 0.848 37 K N 1.948 122.354 120.400 0.010 0.000 2.448 37 K HA 0.386 4.706 4.320 -0.000 0.000 0.278 37 K C 0.284 176.889 176.600 0.009 0.000 1.009 37 K CA 0.121 56.413 56.287 0.007 0.000 0.995 37 K CB -0.001 32.501 32.500 0.004 0.000 0.917 37 K HN 0.592 nan 8.250 nan 0.000 0.481 38 A N 2.720 125.543 122.820 0.005 0.000 2.322 38 A HA 0.417 4.737 4.320 -0.000 0.000 0.269 38 A C 0.338 177.912 177.584 -0.015 0.000 1.094 38 A CA -0.255 51.781 52.037 -0.002 0.000 0.807 38 A CB 0.034 19.032 19.000 -0.003 0.000 1.047 38 A HN 0.853 nan 8.150 nan 0.000 0.487 39 T N -1.114 113.421 114.554 -0.031 0.000 2.867 39 T HA 0.359 4.709 4.350 -0.000 0.000 0.286 39 T C 1.386 176.059 174.700 -0.044 0.000 1.022 39 T CA 0.207 62.286 62.100 -0.035 0.000 0.933 39 T CB 0.306 69.150 68.868 -0.041 0.000 1.280 39 T HN 1.126 nan 8.240 nan 0.000 0.566 40 S N -1.088 114.587 115.700 -0.042 0.000 2.481 40 S HA 0.236 4.706 4.470 -0.000 0.000 0.231 40 S C 1.968 176.541 174.600 -0.044 0.000 0.996 40 S CA 0.439 58.617 58.200 -0.038 0.000 0.942 40 S CB -1.203 61.977 63.200 -0.034 0.000 0.768 40 S HN 2.051 nan 8.310 nan 0.000 0.520 41 G N 1.557 110.316 108.800 -0.067 0.000 2.148 41 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 41 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 41 G C 0.270 175.184 174.900 0.023 0.000 0.981 41 G CA 0.598 45.655 45.100 -0.073 0.000 0.670 41 G HN 1.152 nan 8.290 nan 0.000 0.528 42 T N -2.658 111.854 114.554 -0.070 0.000 2.754 42 T HA 0.511 4.861 4.350 -0.000 0.000 0.286 42 T C 1.428 175.799 174.700 -0.548 0.000 0.997 42 T CA 0.517 62.500 62.100 -0.196 0.000 0.982 42 T CB 1.553 70.339 68.868 -0.136 0.000 1.027 42 T HN 0.237 nan 8.240 nan 0.000 0.529 43 K N 0.070 119.979 120.400 -0.818 0.000 2.097 43 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 43 K C 1.725 178.144 176.600 -0.301 0.000 1.049 43 K CA 1.720 57.562 56.287 -0.741 0.000 0.933 43 K CB -0.118 32.124 32.500 -0.429 0.000 0.717 43 K HN 0.694 nan 8.250 nan 0.000 0.442 44 E N 0.068 120.143 120.200 -0.207 0.000 2.318 44 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 44 E C -0.140 176.407 176.600 -0.088 0.000 0.998 44 E CA 0.632 56.965 56.400 -0.112 0.000 0.859 44 E CB 0.343 29.994 29.700 -0.081 0.000 0.812 44 E HN 0.200 nan 8.360 nan 0.000 0.492 45 D N 0.638 120.976 120.400 -0.103 0.000 2.613 45 D HA 0.124 4.764 4.640 -0.000 0.000 0.312 45 D C -2.664 173.593 176.300 -0.072 0.000 1.202 45 D CA -2.562 51.396 54.000 -0.069 0.000 0.825 45 D CB 0.570 41.336 40.800 -0.057 0.000 1.113 45 D HN -0.145 nan 8.370 nan 0.000 0.502 46 P HA 0.129 nan 4.420 nan 0.000 0.274 46 P C -0.255 177.018 177.300 -0.045 0.000 1.237 46 P CA -0.467 62.610 63.100 -0.038 0.000 0.793 46 P CB 0.830 32.543 31.700 0.021 0.000 0.977 47 N N 1.596 120.230 118.700 -0.109 0.000 2.452 47 N HA 0.087 4.827 4.740 -0.000 0.000 0.266 47 N C -0.322 175.228 175.510 0.066 0.000 1.175 47 N CA -0.151 52.868 53.050 -0.053 0.000 0.945 47 N CB 0.169 38.576 38.487 -0.134 0.000 1.063 47 N HN 0.280 nan 8.380 nan 0.000 0.472 48 L N 3.483 124.742 121.223 0.059 0.000 2.315 48 L HA 0.220 4.560 4.340 -0.000 0.000 0.283 48 L C 0.181 177.102 176.870 0.085 0.000 1.089 48 L CA -0.241 54.642 54.840 0.071 0.000 0.833 48 L CB 0.527 42.611 42.059 0.042 0.000 1.170 48 L HN 0.170 nan 8.230 nan 0.000 0.442 49 V N 6.632 126.607 119.914 0.101 0.000 2.294 49 V HA 0.306 4.426 4.120 -0.000 0.000 0.272 49 V C -2.046 174.072 176.094 0.039 0.000 1.027 49 V CA -1.678 60.667 62.300 0.075 0.000 0.823 49 V CB 1.433 33.308 31.823 0.087 0.000 1.030 49 V HN 0.609 nan 8.190 nan 0.000 0.457 50 P HA 0.262 nan 4.420 nan 0.000 0.271 50 P C -0.302 176.980 177.300 -0.030 0.000 1.216 50 P CA 0.417 63.513 63.100 -0.007 0.000 0.771 50 P CB 0.998 32.684 31.700 -0.023 0.000 0.864 51 S N 1.873 117.546 115.700 -0.045 0.000 2.651 51 S HA 0.570 5.040 4.470 -0.000 0.000 0.279 51 S C 0.234 174.695 174.600 -0.231 0.000 1.148 51 S CA -0.787 57.358 58.200 -0.091 0.000 0.837 51 S CB 0.658 63.837 63.200 -0.035 0.000 1.138 51 S HN 0.299 nan 8.310 nan 0.000 0.478 52 I N 0.542 120.897 120.570 -0.359 0.000 3.941 52 I HA 0.429 4.599 4.170 -0.000 0.000 0.335 52 I C 0.326 175.994 176.117 -0.748 0.000 1.402 52 I CA -0.123 60.623 61.300 -0.924 0.000 1.112 52 I CB 0.007 37.664 38.000 -0.573 0.000 1.043 52 I HN 0.584 nan 8.210 nan 0.000 0.395 53 T N -3.719 110.720 114.554 -0.191 0.000 2.584 53 T HA 0.337 4.687 4.350 -0.000 0.000 0.273 53 T C 0.652 175.409 174.700 0.095 0.000 0.978 53 T CA -0.569 61.571 62.100 0.067 0.000 1.159 53 T CB 0.323 69.223 68.868 0.053 0.000 1.556 53 T HN -0.097 nan 8.240 nan 0.000 0.472 54 N N 1.749 120.502 118.700 0.088 0.000 2.244 54 N HA 0.011 4.751 4.740 -0.000 0.000 0.183 54 N C 0.175 175.729 175.510 0.075 0.000 1.016 54 N CA 1.094 54.196 53.050 0.087 0.000 0.866 54 N CB -0.213 38.314 38.487 0.066 0.000 0.980 54 N HN 0.634 nan 8.380 nan 0.000 0.430 55 K N -0.774 119.653 120.400 0.045 0.000 2.562 55 K HA 0.514 4.834 4.320 -0.000 0.000 0.267 55 K C -1.114 175.602 176.600 0.193 0.000 0.938 55 K CA -0.853 55.449 56.287 0.025 0.000 0.840 55 K CB 2.574 34.924 32.500 -0.249 0.000 1.390 55 K HN -0.205 nan 8.250 nan 0.000 0.428 56 R N 2.227 122.832 120.500 0.175 0.000 2.725 56 R HA 0.473 4.813 4.340 -0.000 0.000 0.277 56 R C -1.040 175.196 176.300 -0.107 0.000 0.987 56 R CA -0.775 55.370 56.100 0.075 0.000 0.901 56 R CB 1.583 31.872 30.300 -0.018 0.000 1.207 56 R HN 0.743 nan 8.270 nan 0.000 0.463 57 I N 3.636 123.959 120.570 -0.410 0.000 2.416 57 I HA 0.150 4.320 4.170 -0.000 0.000 0.288 57 I C -0.195 175.671 176.117 -0.419 0.000 1.051 57 I CA -0.440 60.495 61.300 -0.608 0.000 1.375 57 I CB 1.436 38.943 38.000 -0.822 0.000 1.407 57 I HN 0.238 nan 8.210 nan 0.000 0.516 58 V N 5.650 125.180 119.914 -0.639 0.000 2.472 58 V HA 0.543 4.663 4.120 -0.000 0.000 0.290 58 V C 0.578 176.254 176.094 -0.696 0.000 1.037 58 V CA -0.457 61.381 62.300 -0.770 0.000 0.908 58 V CB 1.688 32.705 31.823 -1.343 0.000 0.985 58 V HN 0.892 nan 8.190 nan 0.000 0.454 59 G N 2.452 110.907 108.800 -0.576 0.000 2.368 59 G HA2 0.456 4.416 3.960 -0.000 0.000 0.320 59 G HA3 0.456 4.416 3.960 -0.000 0.000 0.320 59 G C -0.782 173.743 174.900 -0.624 0.000 1.158 59 G CA -0.302 44.233 45.100 -0.941 0.000 0.912 59 G HN 0.799 nan 8.290 nan 0.000 0.456 60 C N 4.423 123.429 119.300 -0.491 0.000 2.264 60 C HA 0.581 5.041 4.460 -0.000 0.000 0.324 60 C C 0.325 175.200 174.990 -0.193 0.000 1.267 60 C CA -0.885 58.026 59.018 -0.178 0.000 1.618 60 C CB -1.063 26.722 27.740 0.075 0.000 2.278 60 C HN 0.583 nan 8.230 nan 0.000 0.499 61 I N 7.763 128.252 120.570 -0.134 0.000 2.268 61 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 61 I C 1.338 177.429 176.117 -0.043 0.000 1.125 61 I CA -0.203 61.032 61.300 -0.108 0.000 1.236 61 I CB 0.354 38.297 38.000 -0.094 0.000 1.469 61 I HN 0.780 nan 8.210 nan 0.000 0.512 62 C N 2.992 122.273 119.300 -0.030 0.000 2.398 62 C HA -0.128 4.332 4.460 -0.000 0.000 0.276 62 C C 1.135 176.122 174.990 -0.005 0.000 1.222 62 C CA 0.645 59.662 59.018 -0.001 0.000 1.746 62 C CB -1.258 26.482 27.740 -0.000 0.000 2.039 62 C HN 0.629 nan 8.230 nan 0.000 0.470 63 E N -0.112 120.079 120.200 -0.014 0.000 2.256 63 E HA 0.304 4.654 4.350 -0.000 0.000 0.267 63 E C -0.678 175.913 176.600 -0.015 0.000 0.892 63 E CA -0.592 55.802 56.400 -0.011 0.000 0.775 63 E CB 1.137 30.832 29.700 -0.009 0.000 1.207 63 E HN 0.294 nan 8.360 nan 0.000 0.420 64 E N 1.486 121.679 120.200 -0.011 0.000 2.502 64 E HA -0.151 4.199 4.350 -0.000 0.000 0.261 64 E C -0.566 176.027 176.600 -0.012 0.000 0.974 64 E CA 0.715 57.108 56.400 -0.012 0.000 0.936 64 E CB 0.204 29.899 29.700 -0.008 0.000 0.926 64 E HN 0.471 nan 8.360 nan 0.000 0.459 65 D N 1.275 121.667 120.400 -0.014 0.000 3.046 65 D HA -0.195 4.445 4.640 -0.000 0.000 0.210 65 D C -0.559 175.733 176.300 -0.013 0.000 1.124 65 D CA 0.817 54.810 54.000 -0.011 0.000 0.986 65 D CB -1.283 39.513 40.800 -0.007 0.000 1.118 65 D HN 0.445 nan 8.370 nan 0.000 0.416 66 N N -0.200 118.490 118.700 -0.018 0.000 2.356 66 N HA 0.092 4.832 4.740 -0.000 0.000 0.252 66 N C 1.280 176.778 175.510 -0.020 0.000 1.241 66 N CA 0.964 54.002 53.050 -0.020 0.000 0.861 66 N CB 0.703 39.172 38.487 -0.030 0.000 1.075 66 N HN 0.213 nan 8.380 nan 0.000 0.461 67 S N -0.847 114.846 115.700 -0.012 0.000 2.524 67 S HA 0.065 4.535 4.470 -0.000 0.000 0.216 67 S C 0.506 175.104 174.600 -0.003 0.000 0.987 67 S CA -0.041 58.157 58.200 -0.004 0.000 0.909 67 S CB 0.048 63.251 63.200 0.005 0.000 0.781 67 S HN 0.426 nan 8.310 nan 0.000 0.521 68 T N 2.819 117.365 114.554 -0.014 0.000 2.771 68 T HA 0.568 4.918 4.350 -0.000 0.000 0.291 68 T C -0.548 174.105 174.700 -0.079 0.000 0.954 68 T CA -0.419 61.672 62.100 -0.015 0.000 1.045 68 T CB 1.592 70.457 68.868 -0.005 0.000 0.917 68 T HN 0.070 nan 8.240 nan 0.000 0.484 69 V N 5.037 124.872 119.914 -0.132 0.000 2.398 69 V HA 0.354 4.474 4.120 -0.000 0.000 0.286 69 V C 0.047 175.843 176.094 -0.496 0.000 1.026 69 V CA -1.022 61.035 62.300 -0.404 0.000 0.868 69 V CB 1.368 32.781 31.823 -0.684 0.000 0.982 69 V HN 0.734 nan 8.190 nan 0.000 0.443 70 I N 4.148 124.485 120.570 -0.387 0.000 2.352 70 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 70 I C -0.378 175.585 176.117 -0.256 0.000 1.036 70 I CA -0.262 60.930 61.300 -0.181 0.000 1.336 70 I CB 0.431 38.432 38.000 0.001 0.000 1.407 70 I HN 0.650 nan 8.210 nan 0.000 0.497 71 W N 8.308 129.641 121.300 0.054 0.000 2.606 71 W HA 0.635 5.295 4.660 -0.000 0.000 0.332 71 W C -0.387 176.168 176.519 0.061 0.000 1.052 71 W CA -0.586 56.706 57.345 -0.089 0.000 1.223 71 W CB 1.508 30.884 29.460 -0.140 0.000 1.383 71 W HN 0.373 nan 8.180 nan 0.000 0.524 72 F N -0.519 119.465 119.950 0.056 0.000 2.725 72 F HA 0.452 4.979 4.527 -0.000 0.000 0.309 72 F C -1.382 174.383 175.800 -0.058 0.000 1.132 72 F CA -2.434 55.574 58.000 0.013 0.000 0.957 72 F CB 0.441 39.470 39.000 0.048 0.000 1.286 72 F HN 0.265 nan 8.300 nan 0.000 0.440 73 W N 3.672 125.052 121.300 0.134 0.000 2.303 73 W HA 0.500 5.160 4.660 -0.000 0.000 0.318 73 W C -0.369 176.173 176.519 0.040 0.000 1.362 73 W CA -0.347 56.972 57.345 -0.043 0.000 1.234 73 W CB 1.197 30.591 29.460 -0.110 0.000 1.248 73 W HN 0.571 nan 8.180 nan 0.000 0.546 74 L N 5.888 127.200 121.223 0.149 0.000 2.257 74 L HA 0.327 4.667 4.340 -0.000 0.000 0.290 74 L C -0.156 176.762 176.870 0.080 0.000 1.044 74 L CA -0.341 54.611 54.840 0.188 0.000 0.810 74 L CB -0.054 42.072 42.059 0.113 0.000 1.193 74 L HN 0.345 nan 8.230 nan 0.000 0.425 75 H N 3.770 122.967 119.070 0.211 0.000 2.487 75 H HA 0.183 4.739 4.556 -0.000 0.000 0.333 75 H C -0.284 175.114 175.328 0.117 0.000 1.114 75 H CA -0.599 55.533 56.048 0.142 0.000 1.310 75 H CB 1.294 31.119 29.762 0.104 0.000 1.462 75 H HN 0.577 nan 8.280 nan 0.000 0.516 76 K N 1.579 122.106 120.400 0.213 0.000 2.543 76 K HA 0.028 4.348 4.320 -0.000 0.000 0.279 76 K C 0.512 177.195 176.600 0.138 0.000 1.001 76 K CA 1.135 57.513 56.287 0.151 0.000 1.088 76 K CB 0.017 32.592 32.500 0.125 0.000 0.863 76 K HN 0.984 nan 8.250 nan 0.000 0.488 77 G N 2.922 111.790 108.800 0.113 0.000 2.250 77 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.196 77 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.196 77 G C -1.038 173.920 174.900 0.096 0.000 1.308 77 G CA -0.494 44.661 45.100 0.091 0.000 1.207 77 G HN 0.667 nan 8.290 nan 0.000 0.505 78 E N 1.005 121.258 120.200 0.089 0.000 2.392 78 E HA 0.484 4.834 4.350 -0.000 0.000 0.264 78 E C 1.083 177.758 176.600 0.125 0.000 1.024 78 E CA 0.091 56.546 56.400 0.091 0.000 0.903 78 E CB 0.815 30.559 29.700 0.073 0.000 0.963 78 E HN 1.184 nan 8.360 nan 0.000 0.432 79 A N 3.993 126.894 122.820 0.136 0.000 2.632 79 A HA -0.123 4.197 4.320 -0.000 0.000 0.229 79 A C -0.110 177.587 177.584 0.188 0.000 1.047 79 A CA 0.807 52.956 52.037 0.187 0.000 0.754 79 A CB 0.215 19.346 19.000 0.219 0.000 0.969 79 A HN 0.690 nan 8.150 nan 0.000 0.509 80 Q N 0.085 120.013 119.800 0.212 0.000 2.416 80 Q HA 0.603 4.943 4.340 -0.000 0.000 0.279 80 Q C -0.649 175.390 176.000 0.064 0.000 1.101 80 Q CA -0.710 55.176 55.803 0.138 0.000 0.830 80 Q CB 2.046 30.892 28.738 0.179 0.000 1.402 80 Q HN 0.789 nan 8.270 nan 0.000 0.445 81 R N -0.083 120.348 120.500 -0.116 0.000 2.589 81 R HA 0.445 4.785 4.340 -0.000 0.000 0.293 81 R C -0.770 175.358 176.300 -0.287 0.000 0.963 81 R CA -0.791 55.170 56.100 -0.231 0.000 0.905 81 R CB 1.462 31.527 30.300 -0.391 0.000 1.144 81 R HN 0.626 nan 8.270 nan 0.000 0.459 82 C N 4.238 123.457 119.300 -0.135 0.000 2.590 82 C HA 0.084 4.544 4.460 -0.000 0.000 0.411 82 C C -0.961 173.876 174.990 -0.256 0.000 1.420 82 C CA -1.311 57.570 59.018 -0.229 0.000 1.643 82 C CB -0.102 27.710 27.740 0.121 0.000 2.528 82 C HN 0.674 nan 8.230 nan 0.000 0.606 83 P HA -0.079 nan 4.420 nan 0.000 0.225 83 P C 1.445 178.689 177.300 -0.094 0.000 1.148 83 P CA 1.477 64.464 63.100 -0.189 0.000 0.779 83 P CB 0.094 31.693 31.700 -0.167 0.000 0.780 84 S N -1.102 114.560 115.700 -0.063 0.000 2.468 84 S HA -0.031 4.439 4.470 -0.000 0.000 0.226 84 S C 1.647 176.232 174.600 -0.025 0.000 1.051 84 S CA 0.905 59.086 58.200 -0.031 0.000 0.943 84 S CB -0.678 62.514 63.200 -0.013 0.000 0.810 84 S HN 0.340 nan 8.310 nan 0.000 0.509 85 C N -0.329 118.959 119.300 -0.020 0.000 3.525 85 C HA 0.764 5.224 4.460 -0.000 0.000 0.289 85 C C 1.790 176.765 174.990 -0.025 0.000 1.496 85 C CA -0.046 58.965 59.018 -0.012 0.000 1.804 85 C CB -0.493 27.251 27.740 0.006 0.000 2.708 85 C HN 0.844 nan 8.230 nan 0.000 0.642 86 G N 2.210 110.975 108.800 -0.059 0.000 2.196 86 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.268 86 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.268 86 G C 0.182 174.984 174.900 -0.163 0.000 0.975 86 G CA 1.098 46.129 45.100 -0.115 0.000 0.648 86 G HN 1.163 nan 8.290 nan 0.000 0.538 87 T N -0.948 113.568 114.554 -0.064 0.000 2.900 87 T HA 0.470 4.820 4.350 -0.000 0.000 0.307 87 T C 0.176 174.759 174.700 -0.195 0.000 1.065 87 T CA 0.083 62.138 62.100 -0.075 0.000 1.105 87 T CB 1.202 70.022 68.868 -0.080 0.000 0.979 87 T HN 0.392 nan 8.240 nan 0.000 0.544 88 H N 0.231 119.170 119.070 -0.217 0.000 2.467 88 H HA 0.532 5.088 4.556 -0.000 0.000 0.331 88 H C -1.005 174.090 175.328 -0.388 0.000 1.120 88 H CA -0.321 55.634 56.048 -0.156 0.000 1.270 88 H CB 0.677 30.392 29.762 -0.078 0.000 1.466 88 H HN 0.638 nan 8.280 nan 0.000 0.504 89 Y N 0.692 121.109 120.300 0.196 0.000 2.442 89 Y HA 0.345 4.895 4.550 -0.000 0.000 0.344 89 Y C -0.019 175.971 175.900 0.151 0.000 0.976 89 Y CA -0.892 57.306 58.100 0.162 0.000 1.040 89 Y CB 1.815 40.387 38.460 0.187 0.000 1.228 89 Y HN 0.389 nan 8.280 nan 0.000 0.451 90 K N 2.869 123.410 120.400 0.235 0.000 2.292 90 K HA 0.474 4.794 4.320 -0.000 0.000 0.257 90 K C -1.464 175.227 176.600 0.153 0.000 0.940 90 K CA -1.044 55.349 56.287 0.177 0.000 0.811 90 K CB 1.648 34.220 32.500 0.119 0.000 1.120 90 K HN 0.628 nan 8.250 nan 0.000 0.428 91 L N 4.773 126.081 121.223 0.141 0.000 2.360 91 L HA 0.126 4.466 4.340 -0.000 0.000 0.276 91 L C -0.346 176.577 176.870 0.087 0.000 1.121 91 L CA 0.069 54.974 54.840 0.108 0.000 0.845 91 L CB 1.049 43.174 42.059 0.110 0.000 1.143 91 L HN 0.382 nan 8.230 nan 0.000 0.452 92 V N 4.244 124.200 119.914 0.069 0.000 2.233 92 V HA 0.487 4.607 4.120 -0.000 0.000 0.261 92 V C -2.266 173.862 176.094 0.057 0.000 1.076 92 V CA -1.960 60.376 62.300 0.059 0.000 1.001 92 V CB -0.149 31.703 31.823 0.048 0.000 1.206 92 V HN 0.644 nan 8.190 nan 0.000 0.468 93 P HA 0.051 nan 4.420 nan 0.000 0.263 93 P C 0.224 177.606 177.300 0.137 0.000 1.162 93 P CA 1.117 64.282 63.100 0.108 0.000 0.758 93 P CB -0.018 31.785 31.700 0.170 0.000 0.773 94 H N -0.111 118.963 119.070 0.006 0.000 3.274 94 H HA -0.208 4.348 4.556 -0.000 0.000 0.142 94 H C 0.896 176.215 175.328 -0.014 0.000 1.017 94 H CA 1.075 57.121 56.048 -0.003 0.000 0.906 94 H CB -0.853 28.910 29.762 0.003 0.000 1.943 94 H HN 0.475 nan 8.280 nan 0.000 0.278 95 Q N -1.981 117.978 119.800 0.264 0.000 1.489 95 Q HA -0.095 4.245 4.340 -0.000 0.000 0.261 95 Q C -0.127 175.907 176.000 0.056 0.000 1.426 95 Q CA 1.664 57.545 55.803 0.129 0.000 0.946 95 Q CB -1.124 27.651 28.738 0.062 0.000 2.410 95 Q HN 1.276 nan 8.270 nan 0.000 0.434 96 L N 0.000 121.211 121.223 -0.020 0.000 2.949 96 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 96 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 96 L CB 0.000 41.970 42.059 -0.148 0.000 0.961 96 L HN 0.000 nan 8.230 nan 0.000 0.502