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 2xg1_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 0.120 120.689 120.570 -0.002 0.000 2.433 4 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 4 I C -0.099 176.017 176.117 -0.002 0.000 1.001 4 I CA -0.801 60.498 61.300 -0.002 0.000 1.119 4 I CB 1.577 39.575 38.000 -0.003 0.000 1.289 4 I HN 0.076 nan 8.210 nan 0.000 0.438 5 R N 5.455 125.954 120.500 -0.002 0.000 2.720 5 R HA 0.881 5.221 4.340 -0.000 0.000 0.272 5 R C -1.376 174.922 176.300 -0.003 0.000 0.991 5 R CA -0.578 55.521 56.100 -0.002 0.000 1.010 5 R CB 1.263 31.563 30.300 -0.001 0.000 1.141 5 R HN 0.754 nan 8.270 nan 0.000 0.494 6 I N 3.522 124.091 120.570 -0.002 0.000 2.529 6 I HA 0.251 4.421 4.170 -0.000 0.000 0.284 6 I C -0.695 175.421 176.117 -0.002 0.000 1.088 6 I CA -0.818 60.480 61.300 -0.003 0.000 1.062 6 I CB 1.991 39.989 38.000 -0.004 0.000 1.218 6 I HN 0.380 nan 8.210 nan 0.000 0.442 7 K N 7.326 127.724 120.400 -0.003 0.000 2.403 7 K HA 0.444 4.764 4.320 -0.000 0.000 0.235 7 K C -0.405 176.191 176.600 -0.005 0.000 1.142 7 K CA -0.411 55.875 56.287 -0.002 0.000 1.114 7 K CB 0.683 33.181 32.500 -0.004 0.000 1.777 7 K HN 0.607 nan 8.250 nan 0.000 0.424 8 L N 2.821 124.043 121.223 -0.002 0.000 2.530 8 L HA 0.093 4.433 4.340 -0.000 0.000 0.273 8 L C 0.528 177.398 176.870 -0.000 0.000 1.141 8 L CA 0.455 55.293 54.840 -0.004 0.000 0.905 8 L CB 0.004 42.063 42.059 0.000 0.000 1.202 8 L HN 0.119 nan 8.230 nan 0.000 0.473 9 R N 3.255 123.740 120.500 -0.025 0.000 2.409 9 R HA 0.645 4.985 4.340 -0.000 0.000 0.313 9 R C -0.153 176.090 176.300 -0.095 0.000 0.953 9 R CA -0.540 55.534 56.100 -0.044 0.000 0.849 9 R CB 2.008 32.266 30.300 -0.069 0.000 1.171 9 R HN 0.734 nan 8.270 nan 0.000 0.458 10 G N 1.617 110.385 108.800 -0.054 0.000 2.746 10 G HA2 0.333 4.293 3.960 -0.000 0.000 0.297 10 G HA3 0.333 4.293 3.960 -0.000 0.000 0.297 10 G C -0.097 174.850 174.900 0.079 0.000 1.426 10 G CA -0.653 44.397 45.100 -0.084 0.000 0.989 10 G HN 0.452 nan 8.290 nan 0.000 0.520 11 F N 0.436 120.464 119.950 0.130 0.000 1.990 11 F HA -0.009 4.518 4.527 0.000 0.000 0.294 11 F C 1.678 177.595 175.800 0.195 0.000 1.177 11 F CA 0.562 58.668 58.000 0.177 0.000 1.167 11 F CB 0.237 39.292 39.000 0.092 0.000 0.971 11 F HN 0.292 nan 8.300 nan 0.000 0.483 12 D N 0.508 121.092 120.400 0.307 0.000 2.402 12 D HA -0.114 4.526 4.640 -0.000 0.000 0.268 12 D C 0.883 177.237 176.300 0.090 0.000 1.294 12 D CA 0.239 54.328 54.000 0.149 0.000 0.945 12 D CB -0.112 40.755 40.800 0.112 0.000 1.112 12 D HN 0.515 nan 8.370 nan 0.000 0.517 13 H N 2.331 121.224 119.070 -0.294 0.000 2.561 13 H HA 0.041 4.597 4.556 -0.000 0.000 0.278 13 H C 0.914 176.134 175.328 -0.181 0.000 1.014 13 H CA 0.353 56.163 56.048 -0.397 0.000 1.211 13 H CB 0.501 29.722 29.762 -0.902 0.000 1.365 13 H HN 0.256 nan 8.280 nan 0.000 0.594 14 K N 0.786 121.248 120.400 0.103 0.000 2.186 14 K HA -0.034 4.286 4.320 -0.000 0.000 0.202 14 K C 1.747 178.320 176.600 -0.045 0.000 1.052 14 K CA 1.416 57.685 56.287 -0.030 0.000 0.965 14 K CB 0.191 32.731 32.500 0.067 0.000 0.746 14 K HN 0.451 nan 8.250 nan 0.000 0.457 15 T N -0.989 113.562 114.554 -0.005 0.000 3.163 15 T HA 0.140 4.490 4.350 -0.000 0.000 0.252 15 T C 0.976 175.668 174.700 -0.014 0.000 1.056 15 T CA -0.176 61.919 62.100 -0.007 0.000 0.947 15 T CB 0.184 69.059 68.868 0.012 0.000 1.016 15 T HN -0.059 nan 8.240 nan 0.000 0.554 16 L N 1.185 122.392 121.223 -0.027 0.000 3.110 16 L HA 0.474 4.814 4.340 -0.000 0.000 0.266 16 L C 0.217 177.057 176.870 -0.051 0.000 1.257 16 L CA 0.448 55.276 54.840 -0.021 0.000 1.038 16 L CB 0.402 42.470 42.059 0.015 0.000 1.395 16 L HN 0.287 nan 8.230 nan 0.000 0.566 17 D N -1.145 119.213 120.400 -0.071 0.000 2.409 17 D HA 0.115 4.755 4.640 -0.000 0.000 0.301 17 D C 1.991 178.258 176.300 -0.055 0.000 1.095 17 D CA 0.931 54.881 54.000 -0.083 0.000 0.929 17 D CB 0.654 41.370 40.800 -0.140 0.000 1.623 17 D HN 0.091 nan 8.370 nan 0.000 0.506 18 A N 0.555 123.347 122.820 -0.048 0.000 1.948 18 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 18 A C 2.260 179.829 177.584 -0.025 0.000 1.177 18 A CA 2.833 54.850 52.037 -0.033 0.000 0.636 18 A CB -0.923 18.061 19.000 -0.026 0.000 0.815 18 A HN 0.403 nan 8.150 nan 0.000 0.449 19 S N -0.618 115.067 115.700 -0.024 0.000 2.406 19 S HA 0.303 4.773 4.470 -0.000 0.000 0.224 19 S C 1.765 176.354 174.600 -0.018 0.000 1.030 19 S CA 0.789 58.978 58.200 -0.018 0.000 0.958 19 S CB -0.445 62.746 63.200 -0.016 0.000 0.811 19 S HN 0.944 nan 8.310 nan 0.000 0.489 20 A N 0.529 123.336 122.820 -0.022 0.000 2.291 20 A HA 0.294 4.614 4.320 -0.000 0.000 0.220 20 A C 1.795 179.367 177.584 -0.020 0.000 1.262 20 A CA 0.489 52.514 52.037 -0.019 0.000 0.867 20 A CB -0.447 18.541 19.000 -0.019 0.000 0.888 20 A HN 0.669 nan 8.150 nan 0.000 0.487 21 Q N -1.270 118.517 119.800 -0.022 0.000 2.237 21 Q HA 0.090 4.430 4.340 -0.000 0.000 0.254 21 Q C 1.656 177.646 176.000 -0.016 0.000 0.771 21 Q CA 0.090 55.881 55.803 -0.020 0.000 0.958 21 Q CB 0.164 28.887 28.738 -0.026 0.000 1.202 21 Q HN 0.364 nan 8.270 nan 0.000 0.492 22 K N 1.069 121.460 120.400 -0.016 0.000 2.365 22 K HA 0.065 4.385 4.320 -0.000 0.000 0.197 22 K C 1.014 177.608 176.600 -0.010 0.000 1.042 22 K CA 0.598 56.878 56.287 -0.013 0.000 0.987 22 K CB 0.277 32.770 32.500 -0.013 0.000 0.779 22 K HN 0.346 nan 8.250 nan 0.000 0.484 23 I N 1.062 121.626 120.570 -0.011 0.000 3.914 23 I HA -0.002 4.168 4.170 -0.000 0.000 0.333 23 I C 0.818 176.930 176.117 -0.008 0.000 1.449 23 I CA -0.094 61.200 61.300 -0.009 0.000 1.135 23 I CB 0.972 38.966 38.000 -0.009 0.000 1.073 23 I HN -0.229 nan 8.210 nan 0.000 0.401 24 V N -0.118 119.791 119.914 -0.009 0.000 3.635 24 V HA 0.144 4.264 4.120 -0.000 0.000 0.266 24 V C 1.587 177.677 176.094 -0.007 0.000 1.316 24 V CA 0.635 62.930 62.300 -0.008 0.000 1.060 24 V CB 0.175 31.993 31.823 -0.009 0.000 0.820 24 V HN 0.352 nan 8.190 nan 0.000 0.447 25 E N 0.512 120.708 120.200 -0.007 0.000 2.508 25 E HA 0.332 4.682 4.350 -0.000 0.000 0.217 25 E C 1.454 178.050 176.600 -0.006 0.000 0.896 25 E CA 0.664 57.060 56.400 -0.007 0.000 1.118 25 E CB 0.805 30.501 29.700 -0.007 0.000 1.133 25 E HN 0.411 nan 8.360 nan 0.000 0.526 26 A N 0.748 123.564 122.820 -0.006 0.000 2.462 26 A HA 0.568 4.888 4.320 -0.000 0.000 0.261 26 A C 1.190 178.771 177.584 -0.005 0.000 1.323 26 A CA 0.558 52.592 52.037 -0.006 0.000 0.913 26 A CB 0.089 19.085 19.000 -0.006 0.000 1.028 26 A HN 0.159 nan 8.150 nan 0.000 0.511 27 A N -1.268 121.550 122.820 -0.005 0.000 2.709 27 A HA 0.295 4.615 4.320 -0.000 0.000 0.212 27 A C 1.384 178.966 177.584 -0.004 0.000 1.280 27 A CA 0.364 52.398 52.037 -0.004 0.000 1.034 27 A CB -0.001 18.997 19.000 -0.005 0.000 1.255 27 A HN 0.301 nan 8.150 nan 0.000 0.547 28 R N -0.514 119.984 120.500 -0.004 0.000 2.195 28 R HA 0.219 4.559 4.340 -0.000 0.000 0.197 28 R C 1.819 178.117 176.300 -0.003 0.000 0.990 28 R CA 0.615 56.713 56.100 -0.004 0.000 1.048 28 R CB 0.156 30.453 30.300 -0.004 0.000 0.997 28 R HN 0.221 nan 8.270 nan 0.000 0.502 29 R N -0.414 120.084 120.500 -0.003 0.000 2.404 29 R HA 0.217 4.557 4.340 -0.000 0.000 0.237 29 R C -0.032 176.266 176.300 -0.003 0.000 0.907 29 R CA 0.319 56.417 56.100 -0.003 0.000 1.063 29 R CB 0.678 30.976 30.300 -0.003 0.000 1.134 29 R HN 0.012 nan 8.270 nan 0.000 0.529 30 S N -0.141 115.557 115.700 -0.003 0.000 2.679 30 S HA 0.298 4.768 4.470 -0.000 0.000 0.233 30 S C 0.708 175.306 174.600 -0.003 0.000 0.951 30 S CA 0.397 58.595 58.200 -0.003 0.000 0.973 30 S CB 0.949 64.147 63.200 -0.003 0.000 0.778 30 S HN 0.633 nan 8.310 nan 0.000 0.477 31 G N 0.655 109.453 108.800 -0.003 0.000 3.979 31 G HA2 0.440 4.400 3.960 -0.000 0.000 0.113 31 G HA3 0.440 4.400 3.960 -0.000 0.000 0.113 31 G C -0.631 174.268 174.900 -0.002 0.000 1.904 31 G CA 0.188 45.286 45.100 -0.002 0.000 0.982 31 G HN 0.609 nan 8.290 nan 0.000 0.300 32 A N -0.030 122.788 122.820 -0.002 0.000 2.539 32 A HA 0.779 5.099 4.320 -0.000 0.000 0.296 32 A C -0.374 177.208 177.584 -0.002 0.000 1.073 32 A CA -0.325 51.711 52.037 -0.002 0.000 0.700 32 A CB 1.093 20.092 19.000 -0.002 0.000 1.296 32 A HN 0.441 nan 8.150 nan 0.000 0.405 33 Q N 0.012 119.811 119.800 -0.002 0.000 2.479 33 Q HA 0.346 4.686 4.340 -0.000 0.000 0.267 33 Q C -0.148 175.851 176.000 -0.002 0.000 1.071 33 Q CA 0.198 56.000 55.803 -0.002 0.000 0.935 33 Q CB 0.550 29.287 28.738 -0.001 0.000 1.295 33 Q HN 0.520 nan 8.270 nan 0.000 0.476 34 V N 0.162 120.075 119.914 -0.002 0.000 3.229 34 V HA 0.373 4.493 4.120 -0.000 0.000 0.310 34 V C -0.354 175.739 176.094 -0.001 0.000 1.206 34 V CA -0.841 61.457 62.300 -0.002 0.000 1.051 34 V CB 2.004 33.825 31.823 -0.003 0.000 1.183 34 V HN 0.769 nan 8.190 nan 0.000 0.466 35 S N 0.403 116.102 115.700 -0.001 0.000 2.442 35 S HA 0.543 5.013 4.470 -0.000 0.000 0.297 35 S C 0.306 174.906 174.600 -0.000 0.000 1.131 35 S CA -0.201 57.999 58.200 -0.000 0.000 1.092 35 S CB 0.512 63.712 63.200 0.001 0.000 0.998 35 S HN 1.256 nan 8.310 nan 0.000 0.478 36 G N 5.416 114.216 108.800 -0.000 0.000 2.138 36 G HA2 0.160 4.120 3.960 -0.000 0.000 0.244 36 G HA3 0.160 4.120 3.960 -0.000 0.000 0.244 36 G C -2.540 172.360 174.900 0.000 0.000 1.166 36 G CA -0.721 44.379 45.100 -0.000 0.000 0.902 36 G HN 0.624 nan 8.290 nan 0.000 0.460 37 P HA -0.056 nan 4.420 nan 0.000 0.251 37 P C 0.121 177.423 177.300 0.004 0.000 1.154 37 P CA 0.441 63.541 63.100 -0.001 0.000 0.805 37 P CB 0.238 31.935 31.700 -0.005 0.000 0.759 38 I N 6.239 126.813 120.570 0.007 0.000 2.442 38 I HA 0.303 4.473 4.170 -0.000 0.000 0.279 38 I C -2.305 173.823 176.117 0.017 0.000 1.081 38 I CA -3.112 58.194 61.300 0.011 0.000 1.197 38 I CB 1.359 39.365 38.000 0.009 0.000 1.394 38 I HN 0.115 nan 8.210 nan 0.000 0.488 39 P HA 0.113 nan 4.420 nan 0.000 0.271 39 P C -0.148 177.175 177.300 0.039 0.000 1.226 39 P CA 0.044 63.166 63.100 0.036 0.000 0.765 39 P CB 1.035 32.763 31.700 0.047 0.000 0.835 40 L N 5.077 126.323 121.223 0.039 0.000 2.425 40 L HA 0.249 4.589 4.340 -0.000 0.000 0.225 40 L C -1.317 175.577 176.870 0.039 0.000 1.222 40 L CA -1.764 53.095 54.840 0.033 0.000 0.832 40 L CB -0.713 41.362 42.059 0.027 0.000 1.238 40 L HN 0.303 nan 8.230 nan 0.000 0.533 41 P HA 0.055 nan 4.420 nan 0.000 0.276 41 P C -0.889 176.421 177.300 0.017 0.000 1.235 41 P CA -0.253 62.861 63.100 0.023 0.000 0.772 41 P CB 0.607 32.314 31.700 0.013 0.000 0.871 42 T N 5.154 119.712 114.554 0.008 0.000 2.750 42 T HA 0.111 4.461 4.350 -0.000 0.000 0.286 42 T C 0.712 175.372 174.700 -0.066 0.000 0.911 42 T CA -0.382 61.687 62.100 -0.053 0.000 1.130 42 T CB -0.351 68.450 68.868 -0.111 0.000 0.873 42 T HN 0.160 nan 8.240 nan 0.000 0.536 43 R N 3.494 123.967 120.500 -0.045 0.000 2.474 43 R HA 0.112 4.452 4.340 -0.000 0.000 0.339 43 R C -0.252 176.031 176.300 -0.029 0.000 1.033 43 R CA -0.136 55.953 56.100 -0.019 0.000 0.997 43 R CB -0.833 29.476 30.300 0.014 0.000 0.963 43 R HN 0.371 nan 8.270 nan 0.000 0.438 44 V N 4.347 124.239 119.914 -0.037 0.000 2.546 44 V HA 0.342 4.462 4.120 -0.000 0.000 0.284 44 V C 0.853 176.937 176.094 -0.018 0.000 1.050 44 V CA -0.456 61.822 62.300 -0.036 0.000 0.981 44 V CB 1.378 33.174 31.823 -0.046 0.000 0.990 44 V HN 0.529 nan 8.190 nan 0.000 0.474 45 R N 3.837 124.344 120.500 0.012 0.000 2.483 45 R HA 0.530 4.870 4.340 -0.000 0.000 0.303 45 R C -0.902 175.430 176.300 0.052 0.000 0.987 45 R CA -0.686 55.420 56.100 0.009 0.000 0.881 45 R CB 1.307 31.681 30.300 0.123 0.000 1.177 45 R HN 0.723 nan 8.270 nan 0.000 0.451 46 R N 4.287 124.743 120.500 -0.073 0.000 2.337 46 R HA 0.305 4.645 4.340 -0.000 0.000 0.319 46 R C -1.131 175.129 176.300 -0.067 0.000 0.954 46 R CA -0.546 55.548 56.100 -0.010 0.000 0.840 46 R CB 1.129 31.365 30.300 -0.107 0.000 1.164 46 R HN 0.273 nan 8.270 nan 0.000 0.472 47 F N 1.327 121.305 119.950 0.047 0.000 2.405 47 F HA 0.279 4.805 4.527 -0.000 0.000 0.355 47 F C 0.779 176.592 175.800 0.021 0.000 1.121 47 F CA -0.273 57.770 58.000 0.071 0.000 1.112 47 F CB 1.711 40.812 39.000 0.169 0.000 1.126 47 F HN 0.269 nan 8.300 nan 0.000 0.481 48 T N 3.522 118.159 114.554 0.138 0.000 2.859 48 T HA 0.700 5.050 4.350 -0.000 0.000 0.281 48 T C -0.922 173.779 174.700 0.002 0.000 1.005 48 T CA -0.663 61.484 62.100 0.078 0.000 1.025 48 T CB 1.933 70.874 68.868 0.122 0.000 0.977 48 T HN 0.486 nan 8.240 nan 0.000 0.458 49 V N 3.388 123.243 119.914 -0.098 0.000 3.204 49 V HA 0.490 4.610 4.120 -0.000 0.000 0.298 49 V C -1.522 174.513 176.094 -0.098 0.000 1.328 49 V CA -1.302 60.959 62.300 -0.066 0.000 1.035 49 V CB 2.068 33.881 31.823 -0.017 0.000 1.095 49 V HN 0.870 nan 8.190 nan 0.000 0.442 50 I N 2.780 123.321 120.570 -0.049 0.000 2.363 50 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 50 I C 1.376 177.487 176.117 -0.009 0.000 1.075 50 I CA 0.134 61.412 61.300 -0.037 0.000 1.333 50 I CB 0.160 38.152 38.000 -0.013 0.000 1.415 50 I HN 0.797 nan 8.210 nan 0.000 0.502 51 R N 4.122 124.608 120.500 -0.024 0.000 2.140 51 R HA -0.144 4.196 4.340 -0.000 0.000 0.250 51 R C 1.269 177.600 176.300 0.051 0.000 1.150 51 R CA 1.502 57.605 56.100 0.004 0.000 0.966 51 R CB -0.297 29.996 30.300 -0.011 0.000 0.869 51 R HN 0.904 nan 8.270 nan 0.000 0.445 52 G N 0.570 109.421 108.800 0.084 0.000 2.554 52 G HA2 0.076 4.036 3.960 -0.000 0.000 0.238 52 G HA3 0.076 4.036 3.960 -0.000 0.000 0.238 52 G C -1.562 173.430 174.900 0.153 0.000 1.259 52 G CA -0.945 44.258 45.100 0.173 0.000 0.843 52 G HN 0.166 nan 8.290 nan 0.000 0.582 53 P HA 0.074 nan 4.420 nan 0.000 0.238 53 P C 0.829 178.249 177.300 0.199 0.000 1.183 53 P CA 0.240 63.434 63.100 0.156 0.000 0.813 53 P CB 0.426 32.211 31.700 0.142 0.000 0.944 54 F N 2.063 122.031 119.950 0.030 0.000 2.463 54 F HA 0.318 4.845 4.527 -0.000 0.000 0.225 54 F C 1.149 176.872 175.800 -0.128 0.000 1.146 54 F CA 0.868 58.825 58.000 -0.071 0.000 0.956 54 F CB 0.021 38.932 39.000 -0.147 0.000 1.076 54 F HN -0.375 nan 8.300 nan 0.000 0.649 55 K N -0.503 119.512 120.400 -0.642 0.000 2.665 55 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 55 K C -0.436 175.954 176.600 -0.349 0.000 1.135 55 K CA -0.100 55.811 56.287 -0.626 0.000 1.089 55 K CB 0.210 32.112 32.500 -0.997 0.000 0.817 55 K HN 0.313 nan 8.250 nan 0.000 0.506 56 H N 1.586 120.655 119.070 -0.001 0.000 3.663 56 H HA 0.009 4.565 4.556 -0.000 0.000 0.250 56 H C 0.329 175.645 175.328 -0.019 0.000 1.363 56 H CA 0.170 56.230 56.048 0.020 0.000 1.259 56 H CB -0.346 29.448 29.762 0.054 0.000 1.435 56 H HN -0.037 nan 8.280 nan 0.000 0.692 57 K N 2.298 122.700 120.400 0.003 0.000 2.210 57 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 57 K C -0.985 175.613 176.600 -0.004 0.000 0.990 57 K CA 0.534 56.810 56.287 -0.018 0.000 1.322 57 K CB -0.746 31.724 32.500 -0.050 0.000 0.955 57 K HN 0.501 nan 8.250 nan 0.000 0.258 58 D N -1.351 119.053 120.400 0.006 0.000 2.896 58 D HA 0.130 4.770 4.640 -0.000 0.000 0.326 58 D C -1.455 174.833 176.300 -0.020 0.000 1.348 58 D CA -0.178 53.815 54.000 -0.012 0.000 0.746 58 D CB 0.558 41.357 40.800 -0.002 0.000 1.307 58 D HN -0.010 nan 8.370 nan 0.000 0.447 59 S N 0.304 115.981 115.700 -0.039 0.000 3.755 59 S HA -0.165 4.305 4.470 -0.000 0.000 0.308 59 S C -0.171 174.390 174.600 -0.064 0.000 0.816 59 S CA 1.555 59.724 58.200 -0.051 0.000 1.342 59 S CB -0.918 62.261 63.200 -0.035 0.000 1.606 59 S HN 0.504 nan 8.310 nan 0.000 0.476 60 R N 1.398 121.831 120.500 -0.111 0.000 3.145 60 R HA 0.787 5.127 4.340 -0.000 0.000 0.253 60 R C -0.930 175.248 176.300 -0.203 0.000 1.289 60 R CA -1.329 54.690 56.100 -0.135 0.000 1.030 60 R CB 1.037 31.251 30.300 -0.142 0.000 1.387 60 R HN 0.485 nan 8.270 nan 0.000 0.466 61 E N 0.266 120.317 120.200 -0.249 0.000 2.356 61 E HA 0.397 4.747 4.350 -0.000 0.000 0.275 61 E C -1.442 174.916 176.600 -0.403 0.000 0.904 61 E CA -1.073 55.158 56.400 -0.281 0.000 0.757 61 E CB 2.101 31.708 29.700 -0.155 0.000 1.232 61 E HN 0.784 nan 8.360 nan 0.000 0.442 62 H N 1.130 119.985 119.070 -0.358 0.000 2.637 62 H HA 0.526 5.082 4.556 -0.000 0.000 0.363 62 H C -0.999 174.124 175.328 -0.341 0.000 1.131 62 H CA -1.194 54.591 56.048 -0.439 0.000 1.183 62 H CB 0.976 30.627 29.762 -0.185 0.000 1.637 62 H HN 0.293 nan 8.280 nan 0.000 0.531 63 F N 0.733 120.797 119.950 0.190 0.000 2.266 63 F HA 0.338 4.865 4.527 -0.000 0.000 0.306 63 F C 0.599 176.451 175.800 0.088 0.000 1.016 63 F CA -0.857 57.202 58.000 0.098 0.000 1.127 63 F CB 0.479 39.505 39.000 0.043 0.000 1.735 63 F HN 0.754 nan 8.300 nan 0.000 0.540 64 E N -0.414 119.966 120.200 0.300 0.000 2.380 64 E HA 0.552 4.902 4.350 -0.000 0.000 0.281 64 E C -2.108 174.538 176.600 0.076 0.000 0.999 64 E CA -0.947 55.556 56.400 0.171 0.000 0.800 64 E CB 1.942 31.682 29.700 0.067 0.000 1.228 64 E HN 0.444 nan 8.360 nan 0.000 0.436 65 L N 1.950 123.214 121.223 0.068 0.000 2.481 65 L HA 0.411 4.751 4.340 -0.000 0.000 0.255 65 L C -1.163 175.685 176.870 -0.037 0.000 1.192 65 L CA -0.200 54.585 54.840 -0.090 0.000 0.924 65 L CB 0.888 42.910 42.059 -0.061 0.000 1.179 65 L HN 0.544 nan 8.230 nan 0.000 0.491 66 R N 2.040 122.505 120.500 -0.057 0.000 2.216 66 R HA 0.412 4.752 4.340 -0.000 0.000 0.332 66 R C -0.392 175.863 176.300 -0.076 0.000 1.056 66 R CA -0.258 55.763 56.100 -0.132 0.000 0.901 66 R CB 0.735 30.862 30.300 -0.289 0.000 1.039 66 R HN 0.413 nan 8.270 nan 0.000 0.456 67 T N 4.371 118.944 114.554 0.033 0.000 2.891 67 T HA 0.130 4.480 4.350 -0.000 0.000 0.315 67 T C -0.571 174.122 174.700 -0.012 0.000 1.054 67 T CA -0.631 61.567 62.100 0.164 0.000 0.958 67 T CB -0.119 68.853 68.868 0.173 0.000 1.008 67 T HN 0.422 nan 8.240 nan 0.000 0.521 68 H N 2.488 121.642 119.070 0.140 0.000 2.944 68 H HA 0.321 4.877 4.556 -0.000 0.000 0.278 68 H C 0.391 175.757 175.328 0.065 0.000 1.083 68 H CA -0.449 55.663 56.048 0.107 0.000 1.479 68 H CB 0.031 29.886 29.762 0.154 0.000 1.486 68 H HN 0.326 nan 8.280 nan 0.000 0.493 69 N N 2.488 121.266 118.700 0.129 0.000 2.495 69 N HA 0.482 5.222 4.740 -0.000 0.000 0.280 69 N C -0.276 175.278 175.510 0.073 0.000 1.168 69 N CA -0.599 52.496 53.050 0.075 0.000 0.978 69 N CB 1.096 39.608 38.487 0.042 0.000 1.191 69 N HN 0.517 nan 8.380 nan 0.000 0.497 70 R N 0.496 121.023 120.500 0.044 0.000 2.626 70 R HA 0.521 4.861 4.340 -0.000 0.000 0.274 70 R C -1.625 174.685 176.300 0.017 0.000 1.031 70 R CA -0.895 55.224 56.100 0.032 0.000 0.898 70 R CB 1.851 32.166 30.300 0.025 0.000 1.222 70 R HN 0.315 nan 8.270 nan 0.000 0.455 71 L N 2.148 123.379 121.223 0.014 0.000 2.386 71 L HA 0.673 5.013 4.340 -0.000 0.000 0.271 71 L C -1.514 175.358 176.870 0.004 0.000 0.993 71 L CA -0.628 54.217 54.840 0.008 0.000 0.819 71 L CB 2.361 44.425 42.059 0.009 0.000 1.294 71 L HN 0.398 nan 8.230 nan 0.000 0.414 72 V N 3.798 123.713 119.914 0.002 0.000 2.737 72 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 72 V C -1.566 174.527 176.094 -0.001 0.000 1.163 72 V CA -0.781 61.519 62.300 -0.000 0.000 0.925 72 V CB 1.946 33.767 31.823 -0.003 0.000 1.037 72 V HN 0.708 nan 8.190 nan 0.000 0.433 73 D N 4.182 124.582 120.400 -0.001 0.000 2.738 73 D HA 0.630 5.270 4.640 -0.000 0.000 0.237 73 D C -0.390 175.910 176.300 -0.001 0.000 1.123 73 D CA -0.308 53.692 54.000 -0.001 0.000 0.856 73 D CB 2.989 43.789 40.800 -0.000 0.000 1.552 73 D HN 0.345 nan 8.370 nan 0.000 0.480 74 I N 1.557 122.126 120.570 -0.002 0.000 2.713 74 I HA 0.239 4.409 4.170 -0.000 0.000 0.300 74 I C 2.104 178.220 176.117 -0.001 0.000 1.009 74 I CA -0.679 60.620 61.300 -0.002 0.000 1.305 74 I CB 1.109 39.108 38.000 -0.002 0.000 1.430 74 I HN 0.417 nan 8.210 nan 0.000 0.546 75 I N 0.643 121.212 120.570 -0.001 0.000 2.235 75 I HA 0.050 4.220 4.170 -0.000 0.000 0.241 75 I C 0.193 176.309 176.117 -0.001 0.000 1.085 75 I CA 1.021 62.320 61.300 -0.001 0.000 1.378 75 I CB -0.203 37.797 38.000 -0.001 0.000 1.076 75 I HN 0.505 nan 8.210 nan 0.000 0.415 76 N N 2.201 120.900 118.700 -0.001 0.000 2.342 76 N HA 0.344 5.084 4.740 -0.000 0.000 0.293 76 N C -2.523 172.986 175.510 -0.002 0.000 1.026 76 N CA -1.840 51.209 53.050 -0.001 0.000 0.857 76 N CB 1.207 39.693 38.487 -0.001 0.000 1.256 76 N HN 0.092 nan 8.380 nan 0.000 0.484 77 P HA -0.036 nan 4.420 nan 0.000 0.237 77 P C -0.959 176.340 177.300 -0.002 0.000 1.701 77 P CA -0.235 62.864 63.100 -0.002 0.000 0.955 77 P CB -0.469 31.230 31.700 -0.002 0.000 1.937 78 N N 2.772 121.471 118.700 -0.002 0.000 1.923 78 N HA -0.151 4.589 4.740 -0.000 0.000 0.305 78 N C 1.523 177.032 175.510 -0.002 0.000 1.339 78 N CA 0.430 53.478 53.050 -0.002 0.000 0.825 78 N CB 0.266 38.752 38.487 -0.002 0.000 1.095 78 N HN 0.244 nan 8.380 nan 0.000 0.498 79 R N 2.819 123.317 120.500 -0.002 0.000 2.200 79 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 79 R C 1.722 178.021 176.300 -0.002 0.000 1.127 79 R CA 1.035 57.134 56.100 -0.002 0.000 0.989 79 R CB -0.103 30.196 30.300 -0.002 0.000 0.869 79 R HN 0.616 nan 8.270 nan 0.000 0.459 80 K N -0.020 120.378 120.400 -0.002 0.000 2.323 80 K HA 0.028 4.348 4.320 -0.000 0.000 0.197 80 K C 1.168 177.766 176.600 -0.003 0.000 1.043 80 K CA 0.797 57.083 56.287 -0.002 0.000 0.997 80 K CB 0.427 32.925 32.500 -0.002 0.000 0.807 80 K HN -0.037 nan 8.250 nan 0.000 0.497 81 T N 1.583 116.136 114.554 -0.003 0.000 3.014 81 T HA 0.055 4.405 4.350 -0.000 0.000 0.263 81 T C 1.475 176.173 174.700 -0.003 0.000 1.078 81 T CA 0.298 62.396 62.100 -0.003 0.000 1.135 81 T CB 0.115 68.981 68.868 -0.003 0.000 0.895 81 T HN 0.112 nan 8.240 nan 0.000 0.480 82 I N 1.925 122.493 120.570 -0.003 0.000 2.850 82 I HA -0.053 4.117 4.170 -0.000 0.000 0.266 82 I C 2.343 178.458 176.117 -0.003 0.000 1.257 82 I CA 1.176 62.474 61.300 -0.003 0.000 1.465 82 I CB -0.849 37.150 38.000 -0.003 0.000 1.091 82 I HN 0.371 nan 8.210 nan 0.000 0.467 83 E N 1.242 121.440 120.200 -0.003 0.000 2.110 83 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 83 E C 1.881 178.479 176.600 -0.003 0.000 0.950 83 E CA 0.361 56.760 56.400 -0.003 0.000 0.840 83 E CB 0.045 29.744 29.700 -0.003 0.000 0.809 83 E HN 0.485 nan 8.360 nan 0.000 0.465 84 Q N 0.113 119.911 119.800 -0.003 0.000 2.152 84 Q HA -0.077 4.263 4.340 -0.000 0.000 0.206 84 Q C 0.712 176.709 176.000 -0.004 0.000 0.985 84 Q CA 1.064 56.865 55.803 -0.004 0.000 0.863 84 Q CB 0.024 28.760 28.738 -0.004 0.000 0.904 84 Q HN 0.229 nan 8.270 nan 0.000 0.422 85 L N 0.166 121.387 121.223 -0.004 0.000 2.488 85 L HA 0.354 4.694 4.340 -0.000 0.000 0.250 85 L C -0.258 176.609 176.870 -0.005 0.000 1.280 85 L CA -0.274 54.563 54.840 -0.005 0.000 0.929 85 L CB 1.024 43.080 42.059 -0.005 0.000 1.200 85 L HN 0.133 nan 8.230 nan 0.000 0.495 86 M N -0.058 119.539 119.600 -0.005 0.000 2.439 86 M HA 0.096 4.576 4.480 -0.000 0.000 0.435 86 M C 0.596 176.893 176.300 -0.005 0.000 1.072 86 M CA 0.712 56.010 55.300 -0.005 0.000 0.953 86 M CB 0.448 33.045 32.600 -0.004 0.000 1.896 86 M HN 0.312 nan 8.290 nan 0.000 0.632 87 T N -3.258 111.293 114.554 -0.005 0.000 3.265 87 T HA 0.265 4.615 4.350 -0.000 0.000 0.263 87 T C -0.052 174.645 174.700 -0.005 0.000 0.862 87 T CA -0.157 61.941 62.100 -0.004 0.000 0.900 87 T CB -0.157 68.709 68.868 -0.004 0.000 1.260 87 T HN 0.125 nan 8.240 nan 0.000 0.547 88 L N 3.738 124.958 121.223 -0.005 0.000 2.536 88 L HA 0.498 4.838 4.340 -0.000 0.000 0.282 88 L C -1.292 175.575 176.870 -0.006 0.000 1.174 88 L CA 0.426 55.263 54.840 -0.005 0.000 0.989 88 L CB -0.914 41.142 42.059 -0.005 0.000 1.311 88 L HN 0.263 nan 8.230 nan 0.000 0.455 89 D N 3.899 124.296 120.400 -0.006 0.000 2.599 89 D HA 0.423 5.063 4.640 -0.000 0.000 0.252 89 D C -1.040 175.257 176.300 -0.006 0.000 1.232 89 D CA -0.403 53.592 54.000 -0.007 0.000 0.819 89 D CB 2.196 42.991 40.800 -0.008 0.000 1.401 89 D HN 0.315 nan 8.370 nan 0.000 0.429 90 L N 1.294 122.513 121.223 -0.007 0.000 2.918 90 L HA 0.199 4.539 4.340 -0.000 0.000 0.337 90 L C -2.620 174.246 176.870 -0.006 0.000 1.288 90 L CA -0.614 54.222 54.840 -0.006 0.000 0.735 90 L CB 0.479 42.534 42.059 -0.005 0.000 1.134 90 L HN 0.177 nan 8.230 nan 0.000 0.558 91 P HA 0.294 nan 4.420 nan 0.000 0.280 91 P C 0.335 177.631 177.300 -0.007 0.000 1.244 91 P CA -0.028 63.067 63.100 -0.009 0.000 0.784 91 P CB 1.800 33.493 31.700 -0.013 0.000 0.913 92 T N 1.297 115.850 114.554 -0.003 0.000 3.160 92 T HA 0.119 4.469 4.350 -0.000 0.000 0.210 92 T C 1.232 175.931 174.700 -0.001 0.000 0.940 92 T CA 1.075 63.177 62.100 0.003 0.000 1.985 92 T CB -1.003 67.872 68.868 0.012 0.000 1.524 92 T HN 0.477 nan 8.240 nan 0.000 0.428 93 G N 2.128 110.932 108.800 0.007 0.000 3.541 93 G HA2 0.500 4.460 3.960 -0.000 0.000 0.253 93 G HA3 0.500 4.460 3.960 -0.000 0.000 0.253 93 G C -0.576 174.296 174.900 -0.047 0.000 1.017 93 G CA -0.309 44.785 45.100 -0.008 0.000 1.832 93 G HN 0.485 nan 8.290 nan 0.000 0.649 94 V N -0.062 119.825 119.914 -0.045 0.000 2.815 94 V HA 0.504 4.624 4.120 -0.000 0.000 0.314 94 V C -0.510 175.546 176.094 -0.062 0.000 1.064 94 V CA -0.987 61.282 62.300 -0.052 0.000 0.952 94 V CB 2.293 34.100 31.823 -0.028 0.000 1.020 94 V HN 0.373 nan 8.190 nan 0.000 0.439 95 E N 3.443 123.603 120.200 -0.066 0.000 2.489 95 E HA 0.338 4.688 4.350 -0.000 0.000 0.232 95 E C -0.337 176.241 176.600 -0.038 0.000 0.990 95 E CA -0.547 55.817 56.400 -0.059 0.000 0.768 95 E CB 0.442 30.094 29.700 -0.081 0.000 1.270 95 E HN 0.580 nan 8.360 nan 0.000 0.423 96 I N 1.367 121.920 120.570 -0.028 0.000 2.453 96 I HA 0.295 4.465 4.170 -0.000 0.000 0.300 96 I C 0.055 176.162 176.117 -0.017 0.000 1.159 96 I CA 0.151 61.439 61.300 -0.020 0.000 1.379 96 I CB -0.258 37.733 38.000 -0.016 0.000 1.460 96 I HN 0.342 nan 8.210 nan 0.000 0.601 97 E N 6.257 126.448 120.200 -0.015 0.000 2.319 97 E HA 0.661 5.011 4.350 -0.000 0.000 0.268 97 E C -0.633 175.961 176.600 -0.009 0.000 1.050 97 E CA -0.599 55.794 56.400 -0.012 0.000 0.878 97 E CB 2.464 32.157 29.700 -0.012 0.000 1.066 97 E HN 0.667 nan 8.360 nan 0.000 0.406 98 I N 1.885 122.450 120.570 -0.007 0.000 2.827 98 I HA 0.374 4.544 4.170 -0.000 0.000 0.298 98 I C -0.086 176.028 176.117 -0.004 0.000 1.235 98 I CA -0.852 60.444 61.300 -0.006 0.000 1.021 98 I CB 1.964 39.961 38.000 -0.006 0.000 1.259 98 I HN 0.163 nan 8.210 nan 0.000 0.427 99 K N 1.993 122.391 120.400 -0.003 0.000 2.137 99 K HA 0.782 5.102 4.320 -0.000 0.000 0.251 99 K C -0.937 175.661 176.600 -0.002 0.000 1.048 99 K CA -0.737 55.548 56.287 -0.003 0.000 0.873 99 K CB 1.851 34.350 32.500 -0.002 0.000 1.442 99 K HN 0.632 nan 8.250 nan 0.000 0.467 100 T N -0.727 113.826 114.554 -0.002 0.000 2.841 100 T HA 0.857 5.207 4.350 -0.000 0.000 0.296 100 T C -0.660 174.039 174.700 -0.001 0.000 1.166 100 T CA -0.300 61.799 62.100 -0.001 0.000 1.007 100 T CB 1.858 70.725 68.868 -0.001 0.000 1.253 100 T HN 0.645 nan 8.240 nan 0.000 0.511 101 V N 0.000 119.913 119.914 -0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556