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 2xfz_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 0.093 120.662 120.570 -0.002 0.000 2.465 4 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 4 I C -0.108 176.008 176.117 -0.002 0.000 1.014 4 I CA -0.805 60.494 61.300 -0.002 0.000 1.093 4 I CB 1.586 39.584 38.000 -0.003 0.000 1.267 4 I HN 0.074 nan 8.210 nan 0.000 0.431 5 R N 5.439 125.938 120.500 -0.002 0.000 2.720 5 R HA 0.879 5.219 4.340 -0.000 0.000 0.272 5 R C -1.374 174.924 176.300 -0.003 0.000 0.991 5 R CA -0.576 55.523 56.100 -0.002 0.000 1.010 5 R CB 1.260 31.559 30.300 -0.001 0.000 1.141 5 R HN 0.755 nan 8.270 nan 0.000 0.494 6 I N 3.563 124.131 120.570 -0.002 0.000 2.529 6 I HA 0.251 4.421 4.170 -0.000 0.000 0.284 6 I C -0.692 175.424 176.117 -0.002 0.000 1.088 6 I CA -0.821 60.477 61.300 -0.003 0.000 1.062 6 I CB 1.984 39.982 38.000 -0.004 0.000 1.218 6 I HN 0.378 nan 8.210 nan 0.000 0.442 7 K N 7.339 127.737 120.400 -0.004 0.000 2.457 7 K HA 0.445 4.765 4.320 -0.000 0.000 0.226 7 K C -0.412 176.185 176.600 -0.006 0.000 1.114 7 K CA -0.412 55.874 56.287 -0.002 0.000 1.089 7 K CB 0.699 33.197 32.500 -0.004 0.000 1.739 7 K HN 0.607 nan 8.250 nan 0.000 0.473 8 L N 2.836 124.058 121.223 -0.002 0.000 2.530 8 L HA 0.100 4.440 4.340 -0.000 0.000 0.273 8 L C 0.530 177.399 176.870 -0.002 0.000 1.141 8 L CA 0.439 55.276 54.840 -0.005 0.000 0.905 8 L CB 0.020 42.078 42.059 -0.001 0.000 1.202 8 L HN 0.121 nan 8.230 nan 0.000 0.473 9 R N 3.244 123.728 120.500 -0.026 0.000 2.409 9 R HA 0.647 4.987 4.340 -0.000 0.000 0.313 9 R C -0.161 176.080 176.300 -0.099 0.000 0.953 9 R CA -0.542 55.530 56.100 -0.046 0.000 0.849 9 R CB 2.014 32.271 30.300 -0.071 0.000 1.171 9 R HN 0.736 nan 8.270 nan 0.000 0.458 10 G N 1.615 110.379 108.800 -0.059 0.000 2.746 10 G HA2 0.331 4.291 3.960 -0.000 0.000 0.297 10 G HA3 0.331 4.291 3.960 -0.000 0.000 0.297 10 G C -0.102 174.839 174.900 0.069 0.000 1.426 10 G CA -0.653 44.392 45.100 -0.091 0.000 0.989 10 G HN 0.453 nan 8.290 nan 0.000 0.520 11 F N 0.438 120.466 119.950 0.130 0.000 2.000 11 F HA -0.006 4.521 4.527 -0.000 0.000 0.295 11 F C 1.679 177.596 175.800 0.195 0.000 1.159 11 F CA 0.566 58.672 58.000 0.177 0.000 1.171 11 F CB 0.238 39.294 39.000 0.093 0.000 0.971 11 F HN 0.293 nan 8.300 nan 0.000 0.479 12 D N 0.507 121.091 120.400 0.307 0.000 2.402 12 D HA -0.113 4.527 4.640 -0.000 0.000 0.268 12 D C 0.884 177.239 176.300 0.092 0.000 1.294 12 D CA 0.232 54.323 54.000 0.152 0.000 0.945 12 D CB -0.101 40.768 40.800 0.114 0.000 1.112 12 D HN 0.517 nan 8.370 nan 0.000 0.517 13 H N 2.339 121.236 119.070 -0.289 0.000 2.561 13 H HA 0.043 4.599 4.556 -0.000 0.000 0.278 13 H C 0.906 176.125 175.328 -0.180 0.000 1.014 13 H CA 0.352 56.163 56.048 -0.395 0.000 1.211 13 H CB 0.501 29.724 29.762 -0.899 0.000 1.365 13 H HN 0.257 nan 8.280 nan 0.000 0.594 14 K N 0.785 121.246 120.400 0.103 0.000 2.186 14 K HA -0.033 4.287 4.320 -0.000 0.000 0.202 14 K C 1.738 178.311 176.600 -0.045 0.000 1.052 14 K CA 1.405 57.673 56.287 -0.032 0.000 0.965 14 K CB 0.199 32.739 32.500 0.066 0.000 0.746 14 K HN 0.449 nan 8.250 nan 0.000 0.457 15 T N -1.001 113.550 114.554 -0.005 0.000 3.163 15 T HA 0.140 4.490 4.350 -0.000 0.000 0.252 15 T C 0.979 175.671 174.700 -0.014 0.000 1.056 15 T CA -0.180 61.915 62.100 -0.007 0.000 0.947 15 T CB 0.183 69.058 68.868 0.012 0.000 1.016 15 T HN -0.057 nan 8.240 nan 0.000 0.554 16 L N 1.177 122.383 121.223 -0.028 0.000 3.110 16 L HA 0.473 4.813 4.340 -0.000 0.000 0.266 16 L C 0.231 177.070 176.870 -0.051 0.000 1.257 16 L CA 0.452 55.279 54.840 -0.022 0.000 1.038 16 L CB 0.402 42.469 42.059 0.013 0.000 1.395 16 L HN 0.288 nan 8.230 nan 0.000 0.566 17 D N -1.130 119.227 120.400 -0.071 0.000 2.409 17 D HA 0.114 4.754 4.640 -0.000 0.000 0.301 17 D C 1.997 178.263 176.300 -0.055 0.000 1.095 17 D CA 0.933 54.883 54.000 -0.083 0.000 0.929 17 D CB 0.652 41.368 40.800 -0.140 0.000 1.623 17 D HN 0.091 nan 8.370 nan 0.000 0.506 18 A N 0.551 123.342 122.820 -0.048 0.000 1.948 18 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 18 A C 2.260 179.828 177.584 -0.026 0.000 1.177 18 A CA 2.834 54.851 52.037 -0.033 0.000 0.636 18 A CB -0.922 18.062 19.000 -0.026 0.000 0.815 18 A HN 0.404 nan 8.150 nan 0.000 0.449 19 S N -0.643 115.042 115.700 -0.024 0.000 2.406 19 S HA 0.308 4.778 4.470 -0.000 0.000 0.224 19 S C 1.759 176.348 174.600 -0.018 0.000 1.030 19 S CA 0.780 58.969 58.200 -0.019 0.000 0.958 19 S CB -0.434 62.756 63.200 -0.016 0.000 0.811 19 S HN 0.942 nan 8.310 nan 0.000 0.489 20 A N 0.541 123.348 122.820 -0.022 0.000 2.291 20 A HA 0.295 4.615 4.320 -0.000 0.000 0.220 20 A C 1.791 179.363 177.584 -0.021 0.000 1.262 20 A CA 0.482 52.507 52.037 -0.019 0.000 0.867 20 A CB -0.446 18.543 19.000 -0.019 0.000 0.888 20 A HN 0.667 nan 8.150 nan 0.000 0.487 21 Q N -1.265 118.522 119.800 -0.022 0.000 2.167 21 Q HA 0.091 4.431 4.340 -0.000 0.000 0.251 21 Q C 1.651 177.642 176.000 -0.016 0.000 0.768 21 Q CA 0.090 55.881 55.803 -0.021 0.000 0.944 21 Q CB 0.164 28.887 28.738 -0.027 0.000 1.179 21 Q HN 0.364 nan 8.270 nan 0.000 0.478 22 K N 1.067 121.458 120.400 -0.016 0.000 2.365 22 K HA 0.067 4.387 4.320 -0.000 0.000 0.197 22 K C 1.024 177.618 176.600 -0.011 0.000 1.042 22 K CA 0.595 56.874 56.287 -0.013 0.000 0.987 22 K CB 0.278 32.770 32.500 -0.013 0.000 0.779 22 K HN 0.345 nan 8.250 nan 0.000 0.484 23 I N 1.080 121.644 120.570 -0.011 0.000 3.914 23 I HA -0.003 4.167 4.170 -0.000 0.000 0.333 23 I C 0.824 176.936 176.117 -0.008 0.000 1.449 23 I CA -0.091 61.204 61.300 -0.009 0.000 1.135 23 I CB 0.958 38.953 38.000 -0.009 0.000 1.073 23 I HN -0.228 nan 8.210 nan 0.000 0.401 24 V N -0.126 119.783 119.914 -0.009 0.000 3.635 24 V HA 0.144 4.264 4.120 -0.000 0.000 0.266 24 V C 1.584 177.674 176.094 -0.007 0.000 1.316 24 V CA 0.626 62.921 62.300 -0.008 0.000 1.060 24 V CB 0.173 31.990 31.823 -0.009 0.000 0.820 24 V HN 0.352 nan 8.190 nan 0.000 0.447 25 E N 0.510 120.705 120.200 -0.008 0.000 2.536 25 E HA 0.332 4.682 4.350 -0.000 0.000 0.220 25 E C 1.452 178.048 176.600 -0.006 0.000 0.876 25 E CA 0.665 57.061 56.400 -0.007 0.000 1.190 25 E CB 0.813 30.509 29.700 -0.007 0.000 1.191 25 E HN 0.411 nan 8.360 nan 0.000 0.557 26 A N 0.745 123.561 122.820 -0.006 0.000 2.462 26 A HA 0.568 4.888 4.320 -0.000 0.000 0.261 26 A C 1.187 178.768 177.584 -0.005 0.000 1.323 26 A CA 0.555 52.588 52.037 -0.006 0.000 0.913 26 A CB 0.092 19.088 19.000 -0.006 0.000 1.028 26 A HN 0.158 nan 8.150 nan 0.000 0.511 27 A N -1.263 121.554 122.820 -0.005 0.000 2.709 27 A HA 0.297 4.617 4.320 -0.000 0.000 0.212 27 A C 1.382 178.963 177.584 -0.004 0.000 1.280 27 A CA 0.361 52.395 52.037 -0.004 0.000 1.034 27 A CB 0.003 19.000 19.000 -0.005 0.000 1.255 27 A HN 0.301 nan 8.150 nan 0.000 0.547 28 R N -0.520 119.978 120.500 -0.004 0.000 2.195 28 R HA 0.220 4.560 4.340 -0.000 0.000 0.197 28 R C 1.814 178.113 176.300 -0.003 0.000 0.990 28 R CA 0.605 56.703 56.100 -0.004 0.000 1.048 28 R CB 0.159 30.457 30.300 -0.004 0.000 0.997 28 R HN 0.220 nan 8.270 nan 0.000 0.502 29 R N -0.410 120.088 120.500 -0.003 0.000 2.404 29 R HA 0.218 4.558 4.340 -0.000 0.000 0.237 29 R C -0.046 176.252 176.300 -0.003 0.000 0.907 29 R CA 0.317 56.415 56.100 -0.003 0.000 1.063 29 R CB 0.683 30.981 30.300 -0.003 0.000 1.134 29 R HN 0.011 nan 8.270 nan 0.000 0.529 30 S N -0.138 115.560 115.700 -0.003 0.000 2.679 30 S HA 0.300 4.770 4.470 -0.000 0.000 0.233 30 S C 0.704 175.303 174.600 -0.003 0.000 0.951 30 S CA 0.392 58.590 58.200 -0.003 0.000 0.973 30 S CB 0.954 64.152 63.200 -0.004 0.000 0.778 30 S HN 0.633 nan 8.310 nan 0.000 0.477 31 G N 0.661 109.459 108.800 -0.003 0.000 3.979 31 G HA2 0.439 4.399 3.960 -0.000 0.000 0.113 31 G HA3 0.439 4.399 3.960 -0.000 0.000 0.113 31 G C -0.630 174.268 174.900 -0.002 0.000 1.904 31 G CA 0.186 45.285 45.100 -0.002 0.000 0.982 31 G HN 0.611 nan 8.290 nan 0.000 0.300 32 A N -0.027 122.791 122.820 -0.002 0.000 2.539 32 A HA 0.779 5.099 4.320 -0.000 0.000 0.296 32 A C -0.376 177.207 177.584 -0.002 0.000 1.073 32 A CA -0.324 51.712 52.037 -0.002 0.000 0.700 32 A CB 1.097 20.096 19.000 -0.002 0.000 1.296 32 A HN 0.441 nan 8.150 nan 0.000 0.405 33 Q N 0.019 119.818 119.800 -0.002 0.000 2.479 33 Q HA 0.347 4.687 4.340 -0.000 0.000 0.267 33 Q C -0.149 175.849 176.000 -0.002 0.000 1.071 33 Q CA 0.195 55.997 55.803 -0.002 0.000 0.935 33 Q CB 0.556 29.293 28.738 -0.002 0.000 1.295 33 Q HN 0.521 nan 8.270 nan 0.000 0.476 34 V N 0.170 120.083 119.914 -0.002 0.000 3.229 34 V HA 0.373 4.493 4.120 -0.000 0.000 0.310 34 V C -0.352 175.741 176.094 -0.002 0.000 1.206 34 V CA -0.840 61.459 62.300 -0.002 0.000 1.051 34 V CB 2.005 33.826 31.823 -0.003 0.000 1.183 34 V HN 0.768 nan 8.190 nan 0.000 0.466 35 S N 0.401 116.101 115.700 -0.001 0.000 2.442 35 S HA 0.544 5.014 4.470 -0.000 0.000 0.297 35 S C 0.307 174.906 174.600 -0.000 0.000 1.131 35 S CA -0.201 57.999 58.200 -0.000 0.000 1.092 35 S CB 0.518 63.719 63.200 0.000 0.000 0.998 35 S HN 1.255 nan 8.310 nan 0.000 0.478 36 G N 5.409 114.209 108.800 -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 -0.720 44.380 45.100 -0.000 0.000 0.902 36 G HN 0.623 nan 8.290 nan 0.000 0.460 37 P HA -0.054 nan 4.420 nan 0.000 0.251 37 P C 0.111 177.414 177.300 0.004 0.000 1.154 37 P CA 0.442 63.541 63.100 -0.001 0.000 0.805 37 P CB 0.239 31.935 31.700 -0.005 0.000 0.759 38 I N 6.248 126.822 120.570 0.007 0.000 2.412 38 I HA 0.305 4.475 4.170 -0.000 0.000 0.279 38 I C -2.314 173.813 176.117 0.017 0.000 1.063 38 I CA -3.116 58.191 61.300 0.011 0.000 1.193 38 I CB 1.394 39.400 38.000 0.009 0.000 1.370 38 I HN 0.116 nan 8.210 nan 0.000 0.479 39 P HA 0.118 nan 4.420 nan 0.000 0.271 39 P C -0.148 177.176 177.300 0.039 0.000 1.226 39 P CA 0.030 63.152 63.100 0.036 0.000 0.765 39 P CB 1.045 32.773 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 0.246 4.586 4.340 -0.000 0.000 0.225 40 L C -1.312 175.582 176.870 0.040 0.000 1.222 40 L CA -1.751 53.109 54.840 0.033 0.000 0.832 40 L CB -0.717 41.358 42.059 0.027 0.000 1.238 40 L HN 0.304 nan 8.230 nan 0.000 0.533 41 P HA 0.056 nan 4.420 nan 0.000 0.276 41 P C -0.892 176.418 177.300 0.017 0.000 1.235 41 P CA -0.256 62.858 63.100 0.023 0.000 0.772 41 P CB 0.619 32.327 31.700 0.013 0.000 0.871 42 T N 5.156 119.716 114.554 0.009 0.000 2.750 42 T HA 0.112 4.462 4.350 -0.000 0.000 0.286 42 T C 0.712 175.373 174.700 -0.065 0.000 0.911 42 T CA -0.382 61.687 62.100 -0.051 0.000 1.130 42 T CB -0.344 68.459 68.868 -0.109 0.000 0.873 42 T HN 0.160 nan 8.240 nan 0.000 0.536 43 R N 3.504 123.978 120.500 -0.044 0.000 2.474 43 R HA 0.113 4.453 4.340 -0.000 0.000 0.339 43 R C -0.258 176.025 176.300 -0.029 0.000 1.033 43 R CA -0.137 55.952 56.100 -0.019 0.000 0.997 43 R CB -0.838 29.471 30.300 0.015 0.000 0.963 43 R HN 0.371 nan 8.270 nan 0.000 0.438 44 V N 4.342 124.234 119.914 -0.037 0.000 2.546 44 V HA 0.340 4.460 4.120 -0.000 0.000 0.284 44 V C 0.853 176.935 176.094 -0.019 0.000 1.050 44 V CA -0.453 61.825 62.300 -0.037 0.000 0.981 44 V CB 1.379 33.175 31.823 -0.046 0.000 0.990 44 V HN 0.528 nan 8.190 nan 0.000 0.474 45 R N 3.856 124.362 120.500 0.010 0.000 2.483 45 R HA 0.530 4.870 4.340 -0.000 0.000 0.303 45 R C -0.896 175.433 176.300 0.050 0.000 0.987 45 R CA -0.684 55.420 56.100 0.007 0.000 0.881 45 R CB 1.303 31.675 30.300 0.120 0.000 1.177 45 R HN 0.720 nan 8.270 nan 0.000 0.451 46 R N 4.270 124.724 120.500 -0.076 0.000 2.337 46 R HA 0.306 4.646 4.340 -0.000 0.000 0.319 46 R C -1.131 175.126 176.300 -0.071 0.000 0.954 46 R CA -0.547 55.546 56.100 -0.013 0.000 0.840 46 R CB 1.142 31.376 30.300 -0.109 0.000 1.164 46 R HN 0.274 nan 8.270 nan 0.000 0.472 47 F N 1.314 121.292 119.950 0.046 0.000 2.405 47 F HA 0.281 4.808 4.527 -0.000 0.000 0.355 47 F C 0.772 176.584 175.800 0.020 0.000 1.121 47 F CA -0.276 57.767 58.000 0.071 0.000 1.112 47 F CB 1.731 40.832 39.000 0.169 0.000 1.126 47 F HN 0.269 nan 8.300 nan 0.000 0.481 48 T N 3.516 118.154 114.554 0.139 0.000 2.859 48 T HA 0.702 5.052 4.350 -0.000 0.000 0.281 48 T C -0.926 173.777 174.700 0.005 0.000 1.005 48 T CA -0.663 61.486 62.100 0.081 0.000 1.025 48 T CB 1.940 70.886 68.868 0.129 0.000 0.977 48 T HN 0.487 nan 8.240 nan 0.000 0.458 49 V N 3.340 123.196 119.914 -0.096 0.000 3.204 49 V HA 0.493 4.613 4.120 -0.000 0.000 0.298 49 V C -1.527 174.508 176.094 -0.098 0.000 1.328 49 V CA -1.303 60.959 62.300 -0.064 0.000 1.035 49 V CB 2.075 33.890 31.823 -0.015 0.000 1.095 49 V HN 0.869 nan 8.190 nan 0.000 0.442 50 I N 2.728 123.269 120.570 -0.048 0.000 2.363 50 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 50 I C 1.374 177.485 176.117 -0.009 0.000 1.075 50 I CA 0.129 61.407 61.300 -0.036 0.000 1.333 50 I CB 0.160 38.152 38.000 -0.012 0.000 1.415 50 I HN 0.795 nan 8.210 nan 0.000 0.502 51 R N 4.128 124.613 120.500 -0.024 0.000 2.140 51 R HA -0.144 4.196 4.340 -0.000 0.000 0.250 51 R C 1.274 177.604 176.300 0.052 0.000 1.150 51 R CA 1.511 57.613 56.100 0.004 0.000 0.966 51 R CB -0.300 29.993 30.300 -0.012 0.000 0.869 51 R HN 0.904 nan 8.270 nan 0.000 0.445 52 G N 0.565 109.415 108.800 0.084 0.000 2.554 52 G HA2 0.073 4.033 3.960 -0.000 0.000 0.238 52 G HA3 0.073 4.033 3.960 -0.000 0.000 0.238 52 G C -1.567 173.426 174.900 0.154 0.000 1.259 52 G CA -0.939 44.264 45.100 0.173 0.000 0.843 52 G HN 0.170 nan 8.290 nan 0.000 0.582 53 P HA 0.078 nan 4.420 nan 0.000 0.238 53 P C 0.810 178.231 177.300 0.202 0.000 1.183 53 P CA 0.233 63.428 63.100 0.157 0.000 0.813 53 P CB 0.429 32.213 31.700 0.141 0.000 0.944 54 F N 2.056 122.025 119.950 0.033 0.000 2.463 54 F HA 0.324 4.851 4.527 -0.000 0.000 0.225 54 F C 1.137 176.862 175.800 -0.126 0.000 1.146 54 F CA 0.845 58.805 58.000 -0.068 0.000 0.956 54 F CB 0.031 38.945 39.000 -0.144 0.000 1.076 54 F HN -0.377 nan 8.300 nan 0.000 0.649 55 K N -0.493 119.528 120.400 -0.631 0.000 2.665 55 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 55 K C -0.440 175.950 176.600 -0.351 0.000 1.135 55 K CA -0.099 55.812 56.287 -0.626 0.000 1.089 55 K CB 0.212 32.108 32.500 -1.007 0.000 0.817 55 K HN 0.315 nan 8.250 nan 0.000 0.506 56 H N 1.587 120.658 119.070 0.001 0.000 3.663 56 H HA 0.010 4.566 4.556 -0.000 0.000 0.250 56 H C 0.312 175.629 175.328 -0.018 0.000 1.363 56 H CA 0.162 56.222 56.048 0.020 0.000 1.259 56 H CB -0.343 29.451 29.762 0.054 0.000 1.435 56 H HN -0.038 nan 8.280 nan 0.000 0.692 57 K N 2.311 122.713 120.400 0.003 0.000 2.210 57 K HA -0.110 4.210 4.320 -0.000 0.000 0.202 57 K C -0.984 175.614 176.600 -0.003 0.000 0.990 57 K CA 0.541 56.817 56.287 -0.017 0.000 1.322 57 K CB -0.743 31.727 32.500 -0.050 0.000 0.955 57 K HN 0.504 nan 8.250 nan 0.000 0.258 58 D N -1.283 119.120 120.400 0.006 0.000 2.896 58 D HA 0.123 4.763 4.640 -0.000 0.000 0.326 58 D C -1.456 174.832 176.300 -0.020 0.000 1.348 58 D CA -0.171 53.822 54.000 -0.012 0.000 0.746 58 D CB 0.534 41.333 40.800 -0.002 0.000 1.307 58 D HN -0.004 nan 8.370 nan 0.000 0.447 59 S N 0.312 115.988 115.700 -0.039 0.000 3.755 59 S HA -0.166 4.304 4.470 -0.000 0.000 0.308 59 S C -0.168 174.393 174.600 -0.065 0.000 0.816 59 S CA 1.564 59.733 58.200 -0.052 0.000 1.342 59 S CB -0.922 62.257 63.200 -0.035 0.000 1.606 59 S HN 0.503 nan 8.310 nan 0.000 0.476 60 R N 1.399 121.831 120.500 -0.113 0.000 3.145 60 R HA 0.787 5.127 4.340 -0.000 0.000 0.253 60 R C -0.919 175.257 176.300 -0.206 0.000 1.289 60 R CA -1.329 54.689 56.100 -0.136 0.000 1.030 60 R CB 1.033 31.247 30.300 -0.143 0.000 1.387 60 R HN 0.485 nan 8.270 nan 0.000 0.466 61 E N 0.260 120.309 120.200 -0.252 0.000 2.356 61 E HA 0.399 4.749 4.350 -0.000 0.000 0.275 61 E C -1.443 174.912 176.600 -0.408 0.000 0.904 61 E CA -1.075 55.153 56.400 -0.287 0.000 0.757 61 E CB 2.115 31.720 29.700 -0.158 0.000 1.232 61 E HN 0.783 nan 8.360 nan 0.000 0.442 62 H N 1.090 119.942 119.070 -0.363 0.000 2.637 62 H HA 0.527 5.083 4.556 -0.000 0.000 0.363 62 H C -1.011 174.110 175.328 -0.346 0.000 1.131 62 H CA -1.192 54.589 56.048 -0.444 0.000 1.183 62 H CB 0.976 30.625 29.762 -0.188 0.000 1.637 62 H HN 0.294 nan 8.280 nan 0.000 0.531 63 F N 0.733 120.796 119.950 0.189 0.000 2.266 63 F HA 0.344 4.871 4.527 -0.000 0.000 0.306 63 F C 0.591 176.444 175.800 0.088 0.000 1.016 63 F CA -0.859 57.199 58.000 0.097 0.000 1.127 63 F CB 0.485 39.511 39.000 0.043 0.000 1.735 63 F HN 0.755 nan 8.300 nan 0.000 0.540 64 E N -0.420 119.962 120.200 0.303 0.000 2.380 64 E HA 0.552 4.902 4.350 -0.000 0.000 0.281 64 E C -2.111 174.537 176.600 0.079 0.000 0.999 64 E CA -0.948 55.556 56.400 0.173 0.000 0.800 64 E CB 1.944 31.684 29.700 0.068 0.000 1.228 64 E HN 0.442 nan 8.360 nan 0.000 0.436 65 L N 1.922 123.187 121.223 0.070 0.000 2.481 65 L HA 0.411 4.751 4.340 -0.000 0.000 0.255 65 L C -1.163 175.686 176.870 -0.036 0.000 1.192 65 L CA -0.200 54.588 54.840 -0.087 0.000 0.924 65 L CB 0.897 42.920 42.059 -0.060 0.000 1.179 65 L HN 0.544 nan 8.230 nan 0.000 0.491 66 R N 2.050 122.516 120.500 -0.056 0.000 2.216 66 R HA 0.411 4.751 4.340 -0.000 0.000 0.332 66 R C -0.388 175.866 176.300 -0.076 0.000 1.056 66 R CA -0.259 55.762 56.100 -0.132 0.000 0.901 66 R CB 0.728 30.854 30.300 -0.291 0.000 1.039 66 R HN 0.414 nan 8.270 nan 0.000 0.456 67 T N 4.382 118.957 114.554 0.034 0.000 2.891 67 T HA 0.128 4.478 4.350 -0.000 0.000 0.315 67 T C -0.565 174.128 174.700 -0.010 0.000 1.054 67 T CA -0.628 61.571 62.100 0.165 0.000 0.958 67 T CB -0.135 68.836 68.868 0.172 0.000 1.008 67 T HN 0.421 nan 8.240 nan 0.000 0.521 68 H N 2.469 121.622 119.070 0.139 0.000 2.944 68 H HA 0.320 4.876 4.556 -0.000 0.000 0.278 68 H C 0.398 175.765 175.328 0.063 0.000 1.083 68 H CA -0.449 55.663 56.048 0.106 0.000 1.479 68 H CB 0.031 29.884 29.762 0.153 0.000 1.486 68 H HN 0.323 nan 8.280 nan 0.000 0.493 69 N N 2.487 121.265 118.700 0.130 0.000 2.495 69 N HA 0.486 5.226 4.740 -0.000 0.000 0.280 69 N C -0.270 175.284 175.510 0.073 0.000 1.168 69 N CA -0.600 52.495 53.050 0.075 0.000 0.978 69 N CB 1.095 39.606 38.487 0.042 0.000 1.191 69 N HN 0.518 nan 8.380 nan 0.000 0.497 70 R N 0.458 120.984 120.500 0.044 0.000 2.626 70 R HA 0.523 4.863 4.340 -0.000 0.000 0.274 70 R C -1.631 174.679 176.300 0.017 0.000 1.031 70 R CA -0.891 55.228 56.100 0.031 0.000 0.898 70 R CB 1.850 32.164 30.300 0.024 0.000 1.222 70 R HN 0.316 nan 8.270 nan 0.000 0.455 71 L N 2.098 123.329 121.223 0.013 0.000 2.386 71 L HA 0.678 5.018 4.340 -0.000 0.000 0.271 71 L C -1.524 175.348 176.870 0.004 0.000 0.993 71 L CA -0.631 54.214 54.840 0.008 0.000 0.819 71 L CB 2.376 44.440 42.059 0.009 0.000 1.294 71 L HN 0.399 nan 8.230 nan 0.000 0.414 72 V N 3.751 123.666 119.914 0.001 0.000 2.737 72 V HA 0.511 4.631 4.120 -0.000 0.000 0.298 72 V C -1.578 174.515 176.094 -0.001 0.000 1.163 72 V CA -0.781 61.518 62.300 -0.001 0.000 0.925 72 V CB 1.966 33.787 31.823 -0.003 0.000 1.037 72 V HN 0.710 nan 8.190 nan 0.000 0.433 73 D N 4.148 124.547 120.400 -0.001 0.000 2.738 73 D HA 0.630 5.270 4.640 -0.000 0.000 0.237 73 D C -0.403 175.896 176.300 -0.001 0.000 1.123 73 D CA -0.308 53.692 54.000 -0.001 0.000 0.856 73 D CB 2.983 43.783 40.800 -0.000 0.000 1.552 73 D HN 0.346 nan 8.370 nan 0.000 0.480 74 I N 1.560 122.129 120.570 -0.002 0.000 2.713 74 I HA 0.241 4.411 4.170 -0.000 0.000 0.300 74 I C 2.101 178.217 176.117 -0.001 0.000 1.009 74 I CA -0.679 60.619 61.300 -0.002 0.000 1.305 74 I CB 1.115 39.114 38.000 -0.002 0.000 1.430 74 I HN 0.417 nan 8.210 nan 0.000 0.546 75 I N 0.653 121.222 120.570 -0.001 0.000 2.235 75 I HA 0.051 4.221 4.170 -0.000 0.000 0.241 75 I C 0.194 176.310 176.117 -0.001 0.000 1.085 75 I CA 1.018 62.318 61.300 -0.001 0.000 1.378 75 I CB -0.201 37.798 38.000 -0.001 0.000 1.076 75 I HN 0.504 nan 8.210 nan 0.000 0.415 76 N N 2.194 120.893 118.700 -0.001 0.000 2.342 76 N HA 0.344 5.084 4.740 -0.000 0.000 0.293 76 N C -2.524 172.985 175.510 -0.002 0.000 1.026 76 N CA -1.836 51.213 53.050 -0.001 0.000 0.857 76 N CB 1.218 39.704 38.487 -0.001 0.000 1.256 76 N HN 0.091 nan 8.380 nan 0.000 0.484 77 P HA -0.034 nan 4.420 nan 0.000 0.237 77 P C -0.960 176.339 177.300 -0.002 0.000 1.701 77 P CA -0.239 62.860 63.100 -0.002 0.000 0.955 77 P CB -0.468 31.231 31.700 -0.002 0.000 1.937 78 N N 2.767 121.465 118.700 -0.002 0.000 1.923 78 N HA -0.151 4.588 4.740 -0.000 0.000 0.305 78 N C 1.521 177.030 175.510 -0.002 0.000 1.339 78 N CA 0.430 53.479 53.050 -0.002 0.000 0.825 78 N CB 0.268 38.754 38.487 -0.002 0.000 1.095 78 N HN 0.244 nan 8.380 nan 0.000 0.498 79 R N 2.809 123.308 120.500 -0.002 0.000 2.200 79 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 79 R C 1.719 178.018 176.300 -0.002 0.000 1.127 79 R CA 1.028 57.127 56.100 -0.002 0.000 0.989 79 R CB -0.099 30.200 30.300 -0.002 0.000 0.869 79 R HN 0.616 nan 8.270 nan 0.000 0.459 80 K N -0.024 120.375 120.400 -0.002 0.000 2.323 80 K HA 0.029 4.349 4.320 -0.000 0.000 0.197 80 K C 1.160 177.758 176.600 -0.003 0.000 1.043 80 K CA 0.791 57.077 56.287 -0.002 0.000 0.997 80 K CB 0.430 32.929 32.500 -0.002 0.000 0.807 80 K HN -0.038 nan 8.250 nan 0.000 0.497 81 T N 1.578 116.131 114.554 -0.003 0.000 3.014 81 T HA 0.055 4.405 4.350 -0.000 0.000 0.263 81 T C 1.474 176.172 174.700 -0.003 0.000 1.078 81 T CA 0.292 62.391 62.100 -0.003 0.000 1.135 81 T CB 0.116 68.982 68.868 -0.003 0.000 0.895 81 T HN 0.111 nan 8.240 nan 0.000 0.480 82 I N 1.928 122.496 120.570 -0.003 0.000 2.850 82 I HA -0.054 4.116 4.170 -0.000 0.000 0.266 82 I C 2.341 178.456 176.117 -0.003 0.000 1.257 82 I CA 1.178 62.476 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 0.372 nan 8.210 nan 0.000 0.467 83 E N 1.227 121.425 120.200 -0.003 0.000 2.132 83 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 83 E C 1.880 178.478 176.600 -0.003 0.000 0.951 83 E CA 0.351 56.749 56.400 -0.003 0.000 0.843 83 E CB 0.048 29.746 29.700 -0.003 0.000 0.807 83 E HN 0.484 nan 8.360 nan 0.000 0.467 84 Q N 0.115 119.913 119.800 -0.003 0.000 2.152 84 Q HA -0.076 4.264 4.340 -0.000 0.000 0.206 84 Q C 0.711 176.708 176.000 -0.004 0.000 0.985 84 Q CA 1.065 56.865 55.803 -0.004 0.000 0.863 84 Q CB 0.026 28.761 28.738 -0.004 0.000 0.904 84 Q HN 0.229 nan 8.270 nan 0.000 0.422 85 L N 0.175 121.395 121.223 -0.004 0.000 2.488 85 L HA 0.354 4.694 4.340 -0.000 0.000 0.250 85 L C -0.262 176.605 176.870 -0.005 0.000 1.280 85 L CA -0.274 54.563 54.840 -0.005 0.000 0.929 85 L CB 1.030 43.085 42.059 -0.005 0.000 1.200 85 L HN 0.134 nan 8.230 nan 0.000 0.495 86 M N -0.035 119.562 119.600 -0.005 0.000 2.439 86 M HA 0.097 4.577 4.480 -0.000 0.000 0.435 86 M C 0.583 176.880 176.300 -0.005 0.000 1.072 86 M CA 0.706 56.003 55.300 -0.005 0.000 0.953 86 M CB 0.441 33.038 32.600 -0.004 0.000 1.896 86 M HN 0.312 nan 8.290 nan 0.000 0.632 87 T N -3.264 111.287 114.554 -0.005 0.000 3.265 87 T HA 0.264 4.614 4.350 -0.000 0.000 0.263 87 T C -0.060 174.637 174.700 -0.005 0.000 0.862 87 T CA -0.157 61.941 62.100 -0.004 0.000 0.900 87 T CB -0.154 68.712 68.868 -0.004 0.000 1.260 87 T HN 0.126 nan 8.240 nan 0.000 0.547 88 L N 3.744 124.965 121.223 -0.005 0.000 2.536 88 L HA 0.501 4.841 4.340 -0.000 0.000 0.282 88 L C -1.298 175.568 176.870 -0.006 0.000 1.174 88 L CA 0.427 55.264 54.840 -0.005 0.000 0.989 88 L CB -0.898 41.157 42.059 -0.005 0.000 1.311 88 L HN 0.262 nan 8.230 nan 0.000 0.455 89 D N 3.943 124.339 120.400 -0.006 0.000 2.599 89 D HA 0.419 5.059 4.640 -0.000 0.000 0.252 89 D C -1.038 175.258 176.300 -0.007 0.000 1.232 89 D CA -0.402 53.594 54.000 -0.007 0.000 0.819 89 D CB 2.199 42.995 40.800 -0.008 0.000 1.401 89 D HN 0.319 nan 8.370 nan 0.000 0.429 90 L N 1.313 122.532 121.223 -0.007 0.000 2.918 90 L HA 0.201 4.541 4.340 -0.000 0.000 0.337 90 L C -2.617 174.249 176.870 -0.006 0.000 1.288 90 L CA -0.617 54.220 54.840 -0.006 0.000 0.735 90 L CB 0.495 42.551 42.059 -0.005 0.000 1.134 90 L HN 0.176 nan 8.230 nan 0.000 0.558 91 P HA 0.290 nan 4.420 nan 0.000 0.280 91 P C 0.337 177.633 177.300 -0.007 0.000 1.244 91 P CA -0.028 63.067 63.100 -0.009 0.000 0.784 91 P CB 1.802 33.494 31.700 -0.013 0.000 0.913 92 T N 1.329 115.881 114.554 -0.003 0.000 3.160 92 T HA 0.116 4.466 4.350 -0.000 0.000 0.210 92 T C 1.235 175.934 174.700 -0.001 0.000 0.940 92 T CA 1.084 63.185 62.100 0.003 0.000 1.985 92 T CB -1.004 67.871 68.868 0.012 0.000 1.524 92 T HN 0.478 nan 8.240 nan 0.000 0.428 93 G N 2.116 110.920 108.800 0.007 0.000 3.541 93 G HA2 0.499 4.459 3.960 -0.000 0.000 0.253 93 G HA3 0.499 4.459 3.960 -0.000 0.000 0.253 93 G C -0.583 174.288 174.900 -0.048 0.000 1.017 93 G CA -0.309 44.786 45.100 -0.009 0.000 1.832 93 G HN 0.485 nan 8.290 nan 0.000 0.649 94 V N -0.053 119.833 119.914 -0.046 0.000 2.815 94 V HA 0.499 4.619 4.120 -0.000 0.000 0.314 94 V C -0.516 175.540 176.094 -0.063 0.000 1.064 94 V CA -0.987 61.281 62.300 -0.053 0.000 0.952 94 V CB 2.295 34.100 31.823 -0.029 0.000 1.020 94 V HN 0.372 nan 8.190 nan 0.000 0.439 95 E N 3.495 123.655 120.200 -0.067 0.000 2.489 95 E HA 0.338 4.688 4.350 -0.000 0.000 0.232 95 E C -0.329 176.248 176.600 -0.038 0.000 0.990 95 E CA -0.549 55.815 56.400 -0.060 0.000 0.768 95 E CB 0.433 30.084 29.700 -0.081 0.000 1.270 95 E HN 0.579 nan 8.360 nan 0.000 0.423 96 I N 1.360 121.913 120.570 -0.029 0.000 2.453 96 I HA 0.295 4.465 4.170 -0.000 0.000 0.300 96 I C 0.061 176.167 176.117 -0.017 0.000 1.159 96 I CA 0.149 61.437 61.300 -0.020 0.000 1.379 96 I CB -0.250 37.740 38.000 -0.016 0.000 1.460 96 I HN 0.339 nan 8.210 nan 0.000 0.601 97 E N 6.277 126.468 120.200 -0.016 0.000 2.319 97 E HA 0.662 5.012 4.350 -0.000 0.000 0.268 97 E C -0.635 175.959 176.600 -0.009 0.000 1.050 97 E CA -0.604 55.788 56.400 -0.012 0.000 0.878 97 E CB 2.470 32.163 29.700 -0.012 0.000 1.066 97 E HN 0.668 nan 8.360 nan 0.000 0.406 98 I N 1.873 122.438 120.570 -0.007 0.000 2.827 98 I HA 0.374 4.544 4.170 -0.000 0.000 0.298 98 I C -0.085 176.029 176.117 -0.004 0.000 1.235 98 I CA -0.851 60.446 61.300 -0.006 0.000 1.021 98 I CB 1.965 39.962 38.000 -0.006 0.000 1.259 98 I HN 0.162 nan 8.210 nan 0.000 0.427 99 K N 1.989 122.387 120.400 -0.003 0.000 2.137 99 K HA 0.781 5.101 4.320 -0.000 0.000 0.251 99 K C -0.941 175.658 176.600 -0.002 0.000 1.048 99 K CA -0.738 55.548 56.287 -0.003 0.000 0.873 99 K CB 1.860 34.359 32.500 -0.002 0.000 1.442 99 K HN 0.631 nan 8.250 nan 0.000 0.467 100 T N -0.714 113.839 114.554 -0.002 0.000 2.841 100 T HA 0.856 5.206 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 -0.302 61.797 62.100 -0.002 0.000 1.007 100 T CB 1.860 70.727 68.868 -0.002 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