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 3huy_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 0.000 176.600 176.600 0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 0.001 0.000 0.838 3 K CB 0.000 32.500 32.500 0.000 0.000 1.064 4 I N 2.727 123.297 120.570 0.000 0.000 2.562 4 I HA 0.398 4.568 4.170 0.000 0.000 0.301 4 I C -0.348 175.770 176.117 0.001 0.000 1.003 4 I CA -1.080 60.220 61.300 0.000 0.000 1.127 4 I CB 1.666 39.665 38.000 -0.000 0.000 1.304 4 I HN 0.011 nan 8.210 nan 0.000 0.446 5 R N 5.757 126.258 120.500 0.001 0.000 2.637 5 R HA 0.801 5.141 4.340 0.000 0.000 0.291 5 R C -1.246 175.055 176.300 0.001 0.000 0.963 5 R CA -0.706 55.395 56.100 0.002 0.000 0.901 5 R CB 1.586 31.887 30.300 0.002 0.000 1.160 5 R HN 0.676 nan 8.270 nan 0.000 0.457 6 I N 0.115 120.686 120.570 0.002 0.000 2.410 6 I HA 0.493 4.663 4.170 0.000 0.000 0.286 6 I C -0.729 175.390 176.117 0.004 0.000 1.009 6 I CA -1.234 60.066 61.300 0.001 0.000 1.111 6 I CB 1.836 39.837 38.000 0.000 0.000 1.262 6 I HN 0.327 nan 8.210 nan 0.000 0.443 7 K N 7.038 127.440 120.400 0.003 0.000 2.227 7 K HA 0.609 4.929 4.320 0.000 0.000 0.280 7 K C -0.885 175.718 176.600 0.006 0.000 1.041 7 K CA -0.466 55.824 56.287 0.006 0.000 0.905 7 K CB 2.043 34.545 32.500 0.004 0.000 1.068 7 K HN 0.701 nan 8.250 nan 0.000 0.470 8 L N 4.160 125.391 121.223 0.014 0.000 2.341 8 L HA 0.523 4.863 4.340 0.000 0.000 0.278 8 L C 0.639 177.529 176.870 0.032 0.000 1.005 8 L CA -0.506 54.344 54.840 0.016 0.000 0.818 8 L CB 1.699 43.769 42.059 0.019 0.000 1.259 8 L HN 0.535 nan 8.230 nan 0.000 0.418 9 R N 1.186 121.700 120.500 0.023 0.000 3.589 9 R HA 0.785 5.125 4.340 0.000 0.000 0.210 9 R C -0.766 175.549 176.300 0.024 0.000 1.086 9 R CA -0.681 55.445 56.100 0.042 0.000 0.806 9 R CB 1.185 31.496 30.300 0.017 0.000 1.400 9 R HN 0.715 nan 8.270 nan 0.000 0.412 10 G N 0.225 109.012 108.800 -0.021 0.000 2.788 10 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 10 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 10 G C 0.160 175.107 174.900 0.079 0.000 1.147 10 G CA -0.355 44.678 45.100 -0.112 0.000 0.755 10 G HN 0.441 nan 8.290 nan 0.000 0.634 11 F N 0.769 120.765 119.950 0.077 0.000 2.008 11 F HA -0.130 4.397 4.527 0.000 0.000 0.297 11 F C 2.015 177.906 175.800 0.153 0.000 1.156 11 F CA 1.210 59.268 58.000 0.098 0.000 1.191 11 F CB -0.147 38.885 39.000 0.053 0.000 0.955 11 F HN 0.593 nan 8.300 nan 0.000 0.497 12 D N 0.171 120.759 120.400 0.313 0.000 2.478 12 D HA -0.117 4.523 4.640 0.000 0.000 0.234 12 D C 0.695 177.080 176.300 0.142 0.000 1.154 12 D CA 0.346 54.466 54.000 0.199 0.000 0.874 12 D CB 0.416 41.273 40.800 0.095 0.000 1.198 12 D HN 0.412 nan 8.370 nan 0.000 0.455 13 H N 2.054 121.086 119.070 -0.064 0.000 2.755 13 H HA 0.248 4.804 4.556 0.000 0.000 0.273 13 H C 0.619 175.860 175.328 -0.145 0.000 1.055 13 H CA -0.147 55.750 56.048 -0.252 0.000 1.191 13 H CB 0.322 29.683 29.762 -0.669 0.000 1.536 13 H HN 0.325 nan 8.280 nan 0.000 0.529 14 K N 1.036 121.149 120.400 -0.479 0.000 2.284 14 K HA 0.028 4.348 4.320 0.000 0.000 0.198 14 K C 0.999 177.494 176.600 -0.175 0.000 1.048 14 K CA 1.163 57.224 56.287 -0.378 0.000 0.987 14 K CB 0.576 32.889 32.500 -0.313 0.000 0.800 14 K HN 0.331 nan 8.250 nan 0.000 0.486 15 T N -0.852 113.632 114.554 -0.116 0.000 3.145 15 T HA 0.153 4.503 4.350 0.000 0.000 0.255 15 T C 1.137 175.809 174.700 -0.046 0.000 1.039 15 T CA -0.280 61.782 62.100 -0.064 0.000 0.928 15 T CB 0.317 69.161 68.868 -0.040 0.000 1.029 15 T HN -0.011 nan 8.240 nan 0.000 0.554 16 L N 0.348 121.539 121.223 -0.054 0.000 2.609 16 L HA 0.391 4.731 4.340 0.000 0.000 0.230 16 L C 1.215 178.069 176.870 -0.027 0.000 1.087 16 L CA 0.926 55.752 54.840 -0.024 0.000 0.874 16 L CB 0.350 42.408 42.059 -0.001 0.000 1.114 16 L HN 0.194 nan 8.230 nan 0.000 0.488 17 D N -0.344 120.026 120.400 -0.050 0.000 2.301 17 D HA 0.049 4.689 4.640 0.000 0.000 0.206 17 D C 2.201 178.482 176.300 -0.033 0.000 0.979 17 D CA 0.952 54.930 54.000 -0.037 0.000 0.874 17 D CB 0.618 41.388 40.800 -0.051 0.000 0.968 17 D HN 0.304 nan 8.370 nan 0.000 0.510 18 A N 0.404 123.200 122.820 -0.041 0.000 1.841 18 A HA -0.167 4.153 4.320 0.000 0.000 0.216 18 A C 2.105 179.675 177.584 -0.023 0.000 1.199 18 A CA 2.130 54.147 52.037 -0.033 0.000 0.621 18 A CB -1.055 17.923 19.000 -0.037 0.000 0.835 18 A HN 0.335 nan 8.150 nan 0.000 0.445 19 S N -0.582 115.105 115.700 -0.022 0.000 2.727 19 S HA 0.441 4.911 4.470 0.000 0.000 0.226 19 S C 1.166 175.760 174.600 -0.011 0.000 0.963 19 S CA 0.729 58.919 58.200 -0.016 0.000 0.950 19 S CB -0.195 62.995 63.200 -0.017 0.000 0.779 19 S HN 0.817 nan 8.310 nan 0.000 0.532 20 A N 1.839 124.653 122.820 -0.011 0.000 2.182 20 A HA 0.297 4.617 4.320 0.000 0.000 0.222 20 A C 1.961 179.542 177.584 -0.005 0.000 1.904 20 A CA 0.376 52.409 52.037 -0.005 0.000 0.808 20 A CB -0.726 18.272 19.000 -0.003 0.000 1.404 20 A HN 0.412 nan 8.150 nan 0.000 0.587 21 Q N -0.593 119.202 119.800 -0.008 0.000 2.368 21 Q HA -0.178 4.162 4.340 0.000 0.000 0.210 21 Q C 1.843 177.839 176.000 -0.007 0.000 0.982 21 Q CA 1.458 57.257 55.803 -0.006 0.000 0.884 21 Q CB 0.057 28.790 28.738 -0.008 0.000 0.933 21 Q HN 0.447 nan 8.270 nan 0.000 0.460 22 K N 0.650 121.045 120.400 -0.009 0.000 2.128 22 K HA -0.000 4.320 4.320 0.000 0.000 0.202 22 K C 1.764 178.359 176.600 -0.007 0.000 1.050 22 K CA 0.639 56.920 56.287 -0.009 0.000 0.966 22 K CB -0.044 32.449 32.500 -0.012 0.000 0.759 22 K HN 0.288 nan 8.250 nan 0.000 0.454 23 I N 1.463 122.029 120.570 -0.007 0.000 2.761 23 I HA -0.111 4.059 4.170 0.000 0.000 0.261 23 I C 0.842 176.957 176.117 -0.004 0.000 1.198 23 I CA 0.391 61.687 61.300 -0.006 0.000 1.482 23 I CB 0.237 38.234 38.000 -0.006 0.000 1.100 23 I HN -0.239 nan 8.210 nan 0.000 0.445 24 V N 1.841 121.753 119.914 -0.003 0.000 2.836 24 V HA 0.140 4.260 4.120 0.000 0.000 0.368 24 V C 0.721 176.814 176.094 -0.002 0.000 1.452 24 V CA 0.518 62.817 62.300 -0.002 0.000 1.586 24 V CB -1.015 30.808 31.823 -0.000 0.000 1.436 24 V HN 0.406 nan 8.190 nan 0.000 0.541 25 E N 1.301 121.499 120.200 -0.003 0.000 3.383 25 E HA 0.272 4.622 4.350 0.000 0.000 0.256 25 E C 1.261 177.860 176.600 -0.003 0.000 1.197 25 E CA 0.405 56.803 56.400 -0.003 0.000 1.851 25 E CB 0.265 29.963 29.700 -0.004 0.000 2.128 25 E HN 0.418 nan 8.360 nan 0.000 0.951 26 A N 0.917 123.735 122.820 -0.003 0.000 3.074 26 A HA 0.569 4.889 4.320 0.000 0.000 0.251 26 A C 0.679 178.261 177.584 -0.003 0.000 1.695 26 A CA 0.962 52.997 52.037 -0.003 0.000 1.343 26 A CB -0.724 18.274 19.000 -0.004 0.000 1.078 26 A HN 0.303 nan 8.150 nan 0.000 0.644 27 A N -0.419 122.400 122.820 -0.002 0.000 2.458 27 A HA 0.174 4.494 4.320 0.000 0.000 0.152 27 A C 1.674 179.258 177.584 -0.001 0.000 1.790 27 A CA 0.149 52.185 52.037 -0.002 0.000 1.327 27 A CB 0.035 19.034 19.000 -0.002 0.000 1.572 27 A HN 0.442 nan 8.150 nan 0.000 0.416 28 R N 0.336 120.835 120.500 -0.001 0.000 2.093 28 R HA 0.065 4.405 4.340 0.000 0.000 0.224 28 R C 2.344 178.643 176.300 -0.001 0.000 1.101 28 R CA 1.304 57.404 56.100 -0.001 0.000 0.979 28 R CB -0.131 30.169 30.300 -0.001 0.000 0.877 28 R HN 0.510 nan 8.270 nan 0.000 0.441 29 R N 1.090 121.589 120.500 -0.001 0.000 2.075 29 R HA -0.065 4.275 4.340 0.000 0.000 0.226 29 R C 2.153 178.452 176.300 -0.001 0.000 1.114 29 R CA 1.796 57.895 56.100 -0.001 0.000 0.972 29 R CB -0.112 30.187 30.300 -0.002 0.000 0.869 29 R HN 0.207 nan 8.270 nan 0.000 0.437 30 S N -0.562 115.138 115.700 -0.002 0.000 2.368 30 S HA -0.005 4.465 4.470 0.000 0.000 0.225 30 S C 1.509 176.108 174.600 -0.001 0.000 1.030 30 S CA 0.878 59.077 58.200 -0.002 0.000 0.999 30 S CB -0.311 62.888 63.200 -0.002 0.000 0.844 30 S HN 0.501 nan 8.310 nan 0.000 0.459 31 G N 0.396 109.195 108.800 -0.001 0.000 3.345 31 G HA2 0.683 4.643 3.960 0.000 0.000 0.202 31 G HA3 0.683 4.643 3.960 0.000 0.000 0.202 31 G C 0.923 175.823 174.900 -0.001 0.000 1.740 31 G CA 0.120 45.219 45.100 -0.001 0.000 0.806 31 G HN 0.650 nan 8.290 nan 0.000 0.718 32 A N -1.481 121.339 122.820 -0.000 0.000 2.182 32 A HA 0.653 4.973 4.320 0.000 0.000 0.222 32 A C 0.672 178.256 177.584 0.000 0.000 1.904 32 A CA 0.785 52.822 52.037 -0.000 0.000 0.808 32 A CB 0.177 19.177 19.000 0.000 0.000 1.404 32 A HN 0.507 nan 8.150 nan 0.000 0.587 33 Q N -1.852 117.948 119.800 0.000 0.000 2.590 33 Q HA 0.625 4.965 4.340 0.000 0.000 0.295 33 Q C -1.859 174.141 176.000 0.001 0.000 0.973 33 Q CA -0.677 55.127 55.803 0.001 0.000 0.768 33 Q CB 2.845 31.584 28.738 0.001 0.000 1.479 33 Q HN 0.244 nan 8.270 nan 0.000 0.419 34 V N 1.086 121.001 119.914 0.001 0.000 2.577 34 V HA 0.394 4.514 4.120 0.000 0.000 0.303 34 V C -0.496 175.600 176.094 0.003 0.000 1.042 34 V CA -0.869 61.432 62.300 0.002 0.000 0.872 34 V CB 1.846 33.670 31.823 0.001 0.000 0.998 34 V HN 0.855 nan 8.190 nan 0.000 0.423 35 S N 3.111 118.812 115.700 0.003 0.000 3.919 35 S HA 0.536 5.006 4.470 0.000 0.000 0.245 35 S C 0.674 175.277 174.600 0.005 0.000 1.344 35 S CA 0.182 58.385 58.200 0.004 0.000 0.896 35 S CB -0.348 62.855 63.200 0.004 0.000 1.557 35 S HN 2.195 nan 8.310 nan 0.000 0.468 36 G N 4.235 113.038 108.800 0.005 0.000 2.915 36 G HA2 -0.127 3.833 3.960 0.000 0.000 0.686 36 G HA3 -0.127 3.833 3.960 0.000 0.000 0.686 36 G C -1.982 172.922 174.900 0.008 0.000 1.414 36 G CA -0.617 44.487 45.100 0.007 0.000 1.053 36 G HN 0.464 nan 8.290 nan 0.000 0.598 37 P HA 0.056 nan 4.420 nan 0.000 0.226 37 P C 1.411 178.720 177.300 0.015 0.000 1.153 37 P CA 0.749 63.855 63.100 0.010 0.000 0.777 37 P CB -0.219 31.486 31.700 0.008 0.000 0.794 38 I N -2.293 118.287 120.570 0.016 0.000 2.760 38 I HA -0.168 4.002 4.170 0.000 0.000 0.143 38 I C -2.587 173.546 176.117 0.028 0.000 0.888 38 I CA -0.621 60.691 61.300 0.020 0.000 2.757 38 I CB -1.049 36.962 38.000 0.017 0.000 0.578 38 I HN 0.016 nan 8.210 nan 0.000 0.352 39 P HA 0.540 nan 4.420 nan 0.000 0.299 39 P C -0.921 176.408 177.300 0.048 0.000 1.323 39 P CA -0.799 62.333 63.100 0.053 0.000 0.896 39 P CB 2.127 33.869 31.700 0.069 0.000 1.081 40 L N 1.130 122.383 121.223 0.050 0.000 2.334 40 L HA 0.755 5.095 4.340 0.000 0.000 0.270 40 L C -2.379 174.511 176.870 0.033 0.000 1.018 40 L CA -2.794 52.066 54.840 0.034 0.000 0.811 40 L CB 0.148 42.221 42.059 0.024 0.000 1.271 40 L HN 0.151 nan 8.230 nan 0.000 0.443 41 P HA -0.114 nan 4.420 nan 0.000 0.255 41 P C -0.361 176.922 177.300 -0.027 0.000 1.132 41 P CA 0.451 63.550 63.100 -0.002 0.000 0.766 41 P CB -0.261 31.435 31.700 -0.007 0.000 0.715 42 T N 5.934 120.451 114.554 -0.062 0.000 2.761 42 T HA 0.081 4.431 4.350 0.000 0.000 0.287 42 T C 0.961 175.569 174.700 -0.152 0.000 0.931 42 T CA -0.333 61.655 62.100 -0.187 0.000 1.164 42 T CB -0.046 68.592 68.868 -0.383 0.000 0.876 42 T HN 0.219 nan 8.240 nan 0.000 0.534 43 R N 2.351 122.782 120.500 -0.115 0.000 2.694 43 R HA 0.401 4.741 4.340 0.000 0.000 0.268 43 R C -0.200 176.046 176.300 -0.090 0.000 1.061 43 R CA -0.242 55.813 56.100 -0.075 0.000 1.133 43 R CB 0.393 30.671 30.300 -0.037 0.000 1.020 43 R HN 0.361 nan 8.270 nan 0.000 0.475 44 V N 2.247 122.121 119.914 -0.068 0.000 2.876 44 V HA 0.457 4.577 4.120 0.000 0.000 0.312 44 V C 0.202 176.261 176.094 -0.058 0.000 1.085 44 V CA -1.024 61.238 62.300 -0.063 0.000 0.945 44 V CB 2.498 34.281 31.823 -0.067 0.000 1.017 44 V HN 0.548 nan 8.190 nan 0.000 0.428 45 R N 2.472 122.948 120.500 -0.039 0.000 2.585 45 R HA 0.396 4.736 4.340 0.000 0.000 0.278 45 R C -0.269 175.966 176.300 -0.107 0.000 1.663 45 R CA -0.417 55.630 56.100 -0.088 0.000 1.592 45 R CB 0.937 31.256 30.300 0.032 0.000 1.200 45 R HN 0.676 nan 8.270 nan 0.000 0.611 46 R N 1.100 121.504 120.500 -0.159 0.000 2.543 46 R HA 0.254 4.594 4.340 0.000 0.000 0.277 46 R C -0.515 175.647 176.300 -0.229 0.000 1.074 46 R CA 0.482 56.541 56.100 -0.068 0.000 1.076 46 R CB 0.558 30.809 30.300 -0.082 0.000 0.993 46 R HN 0.081 nan 8.270 nan 0.000 0.459 47 F N 0.376 120.407 119.950 0.134 0.000 2.539 47 F HA 0.271 4.798 4.527 0.000 0.000 0.328 47 F C 0.217 176.198 175.800 0.302 0.000 1.148 47 F CA -0.497 57.616 58.000 0.188 0.000 0.940 47 F CB 2.184 41.286 39.000 0.170 0.000 1.194 47 F HN 0.334 nan 8.300 nan 0.000 0.438 48 T N 2.834 117.595 114.554 0.344 0.000 2.952 48 T HA 0.834 5.184 4.350 0.000 0.000 0.286 48 T C -0.982 173.813 174.700 0.159 0.000 1.024 48 T CA -0.720 61.535 62.100 0.258 0.000 1.029 48 T CB 2.204 71.198 68.868 0.210 0.000 1.094 48 T HN 0.558 nan 8.240 nan 0.000 0.515 49 V N 0.859 120.795 119.914 0.038 0.000 3.265 49 V HA 0.346 4.466 4.120 0.000 0.000 0.275 49 V C -1.764 174.309 176.094 -0.036 0.000 1.684 49 V CA -1.114 61.204 62.300 0.030 0.000 1.032 49 V CB 1.331 33.209 31.823 0.092 0.000 1.250 49 V HN 0.753 nan 8.190 nan 0.000 0.468 50 I N 3.179 123.741 120.570 -0.012 0.000 2.882 50 I HA 0.434 4.604 4.170 0.000 0.000 0.286 50 I C 1.676 177.786 176.117 -0.012 0.000 1.139 50 I CA 0.167 61.459 61.300 -0.013 0.000 1.379 50 I CB 0.625 38.634 38.000 0.015 0.000 1.410 50 I HN 0.757 nan 8.210 nan 0.000 0.594 51 R N 1.956 122.452 120.500 -0.007 0.000 2.210 51 R HA 0.140 4.480 4.340 0.000 0.000 0.203 51 R C 0.660 176.983 176.300 0.038 0.000 1.010 51 R CA 0.234 56.324 56.100 -0.017 0.000 1.008 51 R CB 0.305 30.573 30.300 -0.054 0.000 0.923 51 R HN 0.798 nan 8.270 nan 0.000 0.469 52 G N 0.645 109.514 108.800 0.115 0.000 2.453 52 G HA2 0.319 4.279 3.960 0.000 0.000 0.323 52 G HA3 0.319 4.279 3.960 0.000 0.000 0.323 52 G C -1.840 173.152 174.900 0.153 0.000 1.198 52 G CA -1.004 44.206 45.100 0.184 0.000 0.959 52 G HN -0.144 nan 8.290 nan 0.000 0.482 53 P HA -0.070 nan 4.420 nan 0.000 0.220 53 P C 0.921 178.340 177.300 0.197 0.000 1.148 53 P CA 0.714 63.897 63.100 0.137 0.000 0.803 53 P CB 0.332 32.102 31.700 0.116 0.000 0.782 54 F N 1.879 121.825 119.950 -0.006 0.000 2.258 54 F HA 0.239 4.766 4.527 0.000 0.000 0.262 54 F C 0.648 176.373 175.800 -0.127 0.000 1.124 54 F CA 0.607 58.566 58.000 -0.068 0.000 1.069 54 F CB 0.023 38.968 39.000 -0.093 0.000 1.081 54 F HN -0.228 nan 8.300 nan 0.000 0.555 55 K N 0.315 120.512 120.400 -0.339 0.000 2.606 55 K HA 0.246 4.566 4.320 0.000 0.000 0.259 55 K C -1.913 174.327 176.600 -0.600 0.000 1.001 55 K CA -0.562 55.451 56.287 -0.458 0.000 0.881 55 K CB 0.948 33.091 32.500 -0.595 0.000 1.288 55 K HN 0.395 nan 8.250 nan 0.000 0.452 56 H N 2.905 121.951 119.070 -0.040 0.000 3.061 56 H HA 0.102 4.658 4.556 0.000 0.000 0.210 56 H C -0.725 174.578 175.328 -0.040 0.000 1.326 56 H CA -0.710 55.323 56.048 -0.024 0.000 1.380 56 H CB 0.828 30.587 29.762 -0.004 0.000 2.147 56 H HN 0.465 nan 8.280 nan 0.000 0.562 57 K N 1.610 122.025 120.400 0.024 0.000 3.443 57 K HA 0.016 4.336 4.320 0.000 0.000 0.290 57 K C 0.061 176.661 176.600 0.001 0.000 0.785 57 K CA 0.623 56.907 56.287 -0.004 0.000 1.004 57 K CB -0.281 32.203 32.500 -0.027 0.000 1.084 57 K HN 0.499 nan 8.250 nan 0.000 0.366 58 D N -1.563 118.846 120.400 0.016 0.000 2.639 58 D HA 0.058 4.698 4.640 0.000 0.000 0.271 58 D C -0.723 175.561 176.300 -0.026 0.000 1.254 58 D CA -0.452 53.544 54.000 -0.007 0.000 0.810 58 D CB 1.363 42.169 40.800 0.010 0.000 1.351 58 D HN -0.111 nan 8.370 nan 0.000 0.427 59 S N 0.431 116.101 115.700 -0.050 0.000 3.427 59 S HA -0.238 4.232 4.470 0.000 0.000 0.373 59 S C 0.722 175.266 174.600 -0.093 0.000 0.973 59 S CA 0.930 59.087 58.200 -0.071 0.000 1.218 59 S CB -0.765 62.391 63.200 -0.072 0.000 0.912 59 S HN 0.307 nan 8.310 nan 0.000 0.483 60 R N 0.895 121.322 120.500 -0.121 0.000 2.879 60 R HA 0.579 4.919 4.340 0.000 0.000 0.219 60 R C 0.404 176.575 176.300 -0.216 0.000 1.167 60 R CA -0.478 55.530 56.100 -0.154 0.000 1.062 60 R CB 0.357 30.546 30.300 -0.185 0.000 1.093 60 R HN 0.466 nan 8.270 nan 0.000 0.510 61 E N 0.666 120.699 120.200 -0.279 0.000 2.506 61 E HA 0.115 4.465 4.350 0.000 0.000 0.308 61 E C -1.774 174.641 176.600 -0.308 0.000 0.931 61 E CA -0.396 55.819 56.400 -0.308 0.000 0.800 61 E CB 1.088 30.598 29.700 -0.318 0.000 1.292 61 E HN 0.774 nan 8.360 nan 0.000 0.401 62 H N 3.342 122.291 119.070 -0.202 0.000 2.622 62 H HA 0.734 5.290 4.556 0.000 0.000 0.363 62 H C -0.610 174.754 175.328 0.061 0.000 1.151 62 H CA -1.156 54.863 56.048 -0.049 0.000 1.184 62 H CB 1.774 31.577 29.762 0.068 0.000 1.643 62 H HN 0.327 nan 8.280 nan 0.000 0.531 63 F N -0.118 119.955 119.950 0.204 0.000 2.596 63 F HA 0.325 4.852 4.527 0.000 0.000 0.311 63 F C -0.039 175.847 175.800 0.144 0.000 1.116 63 F CA -1.448 56.620 58.000 0.114 0.000 0.957 63 F CB 1.982 41.024 39.000 0.069 0.000 1.250 63 F HN 0.627 nan 8.300 nan 0.000 0.444 64 E N 2.541 122.891 120.200 0.249 0.000 2.451 64 E HA 0.228 4.578 4.350 0.000 0.000 0.256 64 E C -1.191 175.452 176.600 0.071 0.000 1.294 64 E CA -0.634 55.852 56.400 0.143 0.000 1.005 64 E CB 1.501 31.238 29.700 0.062 0.000 0.990 64 E HN 0.735 nan 8.360 nan 0.000 0.505 65 L N 0.479 121.738 121.223 0.060 0.000 2.420 65 L HA 0.254 4.594 4.340 0.000 0.000 0.260 65 L C -0.962 175.897 176.870 -0.019 0.000 1.508 65 L CA -0.147 54.674 54.840 -0.032 0.000 0.835 65 L CB 0.748 42.844 42.059 0.061 0.000 1.018 65 L HN 0.448 nan 8.230 nan 0.000 0.520 66 R N 1.452 121.943 120.500 -0.014 0.000 2.853 66 R HA 0.127 4.467 4.340 0.000 0.000 0.238 66 R C 0.279 176.578 176.300 -0.003 0.000 1.538 66 R CA -0.027 56.045 56.100 -0.047 0.000 1.166 66 R CB -0.183 30.082 30.300 -0.059 0.000 1.201 66 R HN 0.562 nan 8.270 nan 0.000 0.606 67 T N 1.787 116.370 114.554 0.048 0.000 2.829 67 T HA -0.035 4.315 4.350 0.000 0.000 0.293 67 T C -0.067 174.647 174.700 0.023 0.000 0.970 67 T CA 0.050 62.262 62.100 0.186 0.000 1.168 67 T CB -0.002 68.987 68.868 0.200 0.000 0.911 67 T HN 0.446 nan 8.240 nan 0.000 0.535 68 H N 4.263 123.418 119.070 0.143 0.000 2.488 68 H HA 0.499 5.055 4.556 0.000 0.000 0.347 68 H C 0.765 176.130 175.328 0.062 0.000 1.174 68 H CA -0.322 55.781 56.048 0.092 0.000 1.307 68 H CB 0.839 30.669 29.762 0.112 0.000 1.517 68 H HN 0.573 nan 8.280 nan 0.000 0.554 69 N N 1.088 119.911 118.700 0.204 0.000 2.619 69 N HA 0.572 5.312 4.740 0.000 0.000 0.294 69 N C -1.005 174.581 175.510 0.127 0.000 1.279 69 N CA -0.663 52.461 53.050 0.123 0.000 0.867 69 N CB 2.247 40.775 38.487 0.069 0.000 1.329 69 N HN 0.529 nan 8.380 nan 0.000 0.557 70 R N -0.152 120.393 120.500 0.075 0.000 3.854 70 R HA 0.272 4.612 4.340 0.000 0.000 0.268 70 R C -2.443 173.878 176.300 0.035 0.000 0.968 70 R CA -0.525 55.609 56.100 0.056 0.000 0.976 70 R CB 0.090 30.422 30.300 0.053 0.000 1.286 70 R HN 0.454 nan 8.270 nan 0.000 0.567 71 L N 2.879 124.118 121.223 0.027 0.000 2.506 71 L HA 0.820 5.160 4.340 0.000 0.000 0.257 71 L C -1.887 174.992 176.870 0.014 0.000 0.964 71 L CA -0.465 54.386 54.840 0.018 0.000 0.836 71 L CB 2.674 44.743 42.059 0.017 0.000 1.384 71 L HN 0.415 nan 8.230 nan 0.000 0.410 72 V N 1.671 121.590 119.914 0.010 0.000 3.012 72 V HA 0.641 4.761 4.120 0.000 0.000 0.307 72 V C -1.696 174.401 176.094 0.005 0.000 1.166 72 V CA -0.749 61.555 62.300 0.007 0.000 0.974 72 V CB 2.288 34.114 31.823 0.006 0.000 1.040 72 V HN 0.732 nan 8.190 nan 0.000 0.428 73 D N 3.740 124.143 120.400 0.004 0.000 2.593 73 D HA 0.528 5.168 4.640 0.000 0.000 0.251 73 D C -0.291 176.010 176.300 0.002 0.000 1.140 73 D CA -0.175 53.828 54.000 0.003 0.000 0.855 73 D CB 2.660 43.462 40.800 0.004 0.000 1.267 73 D HN 0.662 nan 8.370 nan 0.000 0.532 74 I N -0.590 119.981 120.570 0.001 0.000 2.532 74 I HA 0.373 4.543 4.170 0.000 0.000 0.292 74 I C 1.389 177.507 176.117 0.001 0.000 1.014 74 I CA -0.698 60.602 61.300 0.001 0.000 1.340 74 I CB 1.241 39.241 38.000 0.000 0.000 1.422 74 I HN 0.369 nan 8.210 nan 0.000 0.528 75 I N 0.879 121.449 120.570 0.001 0.000 3.339 75 I HA 0.326 4.496 4.170 0.000 0.000 0.285 75 I C 0.039 176.156 176.117 0.000 0.000 1.201 75 I CA 0.275 61.576 61.300 0.001 0.000 1.434 75 I CB 0.123 38.123 38.000 0.001 0.000 1.152 75 I HN 0.541 nan 8.210 nan 0.000 0.443 76 N N 3.337 122.037 118.700 0.000 0.000 2.479 76 N HA 0.356 5.096 4.740 0.000 0.000 0.261 76 N C -2.303 173.206 175.510 -0.000 0.000 0.979 76 N CA -1.618 51.432 53.050 -0.000 0.000 0.930 76 N CB 1.649 40.136 38.487 -0.000 0.000 1.172 76 N HN 0.138 nan 8.380 nan 0.000 0.499 77 P HA -0.001 nan 4.420 nan 0.000 0.253 77 P C -0.651 176.649 177.300 -0.001 0.000 1.508 77 P CA -0.266 62.833 63.100 -0.001 0.000 0.883 77 P CB -0.286 31.413 31.700 -0.001 0.000 1.519 78 N N 0.889 119.588 118.700 -0.001 0.000 2.231 78 N HA -0.071 4.669 4.740 0.000 0.000 0.223 78 N C 0.817 176.326 175.510 -0.001 0.000 1.329 78 N CA -0.007 53.043 53.050 -0.001 0.000 0.889 78 N CB 0.570 39.056 38.487 -0.001 0.000 1.125 78 N HN -0.087 nan 8.380 nan 0.000 0.447 79 R N -0.419 120.080 120.500 -0.001 0.000 2.323 79 R HA 0.048 4.388 4.340 0.000 0.000 0.198 79 R C 1.355 177.654 176.300 -0.002 0.000 0.988 79 R CA 0.202 56.301 56.100 -0.002 0.000 1.041 79 R CB -0.350 29.949 30.300 -0.001 0.000 0.926 79 R HN 0.595 nan 8.270 nan 0.000 0.476 80 K N 0.554 120.953 120.400 -0.002 0.000 2.141 80 K HA -0.016 4.304 4.320 0.000 0.000 0.202 80 K C 1.759 178.358 176.600 -0.002 0.000 1.045 80 K CA 1.613 57.899 56.287 -0.002 0.000 0.971 80 K CB -0.031 32.468 32.500 -0.002 0.000 0.795 80 K HN 0.194 nan 8.250 nan 0.000 0.459 81 T N 1.217 115.770 114.554 -0.002 0.000 2.622 81 T HA -0.132 4.218 4.350 0.000 0.000 0.266 81 T C 2.007 176.706 174.700 -0.002 0.000 1.047 81 T CA 1.292 63.390 62.100 -0.002 0.000 1.159 81 T CB -0.555 68.312 68.868 -0.002 0.000 0.863 81 T HN 0.067 nan 8.240 nan 0.000 0.422 82 I N 2.154 122.723 120.570 -0.002 0.000 2.576 82 I HA -0.198 3.972 4.170 0.000 0.000 0.263 82 I C 2.430 178.545 176.117 -0.003 0.000 1.183 82 I CA 1.603 62.901 61.300 -0.003 0.000 1.432 82 I CB -1.463 36.536 38.000 -0.002 0.000 1.100 82 I HN 0.415 nan 8.210 nan 0.000 0.452 83 E N 1.769 121.967 120.200 -0.003 0.000 2.008 83 E HA -0.199 4.151 4.350 0.000 0.000 0.191 83 E C 1.717 178.315 176.600 -0.004 0.000 0.986 83 E CA 1.122 57.520 56.400 -0.003 0.000 0.807 83 E CB -0.239 29.459 29.700 -0.003 0.000 0.766 83 E HN 0.427 nan 8.360 nan 0.000 0.450 84 Q N -0.034 119.764 119.800 -0.004 0.000 2.624 84 Q HA 0.021 4.361 4.340 0.000 0.000 0.219 84 Q C 0.635 176.633 176.000 -0.005 0.000 0.973 84 Q CA 0.631 56.431 55.803 -0.004 0.000 0.983 84 Q CB -0.172 28.564 28.738 -0.004 0.000 0.992 84 Q HN 0.325 nan 8.270 nan 0.000 0.574 85 L N -2.946 118.275 121.223 -0.005 0.000 3.944 85 L HA 0.222 4.562 4.340 0.000 0.000 0.198 85 L C 1.470 178.337 176.870 -0.006 0.000 1.162 85 L CA -0.423 54.414 54.840 -0.005 0.000 1.054 85 L CB -0.663 41.393 42.059 -0.005 0.000 1.673 85 L HN 0.089 nan 8.230 nan 0.000 0.737 86 M N 1.050 120.647 119.600 -0.005 0.000 2.252 86 M HA -0.236 4.244 4.480 0.000 0.000 0.255 86 M C 1.696 177.993 176.300 -0.005 0.000 1.085 86 M CA 2.728 58.025 55.300 -0.005 0.000 1.059 86 M CB -0.373 32.224 32.600 -0.004 0.000 1.375 86 M HN 0.663 nan 8.290 nan 0.000 0.409 87 T N -3.616 110.936 114.554 -0.005 0.000 2.999 87 T HA 0.244 4.594 4.350 0.000 0.000 0.247 87 T C 0.219 174.915 174.700 -0.005 0.000 1.012 87 T CA -0.243 61.854 62.100 -0.005 0.000 1.048 87 T CB 0.108 68.974 68.868 -0.004 0.000 1.020 87 T HN 0.237 nan 8.240 nan 0.000 0.478 88 L N 2.796 124.015 121.223 -0.006 0.000 2.324 88 L HA 0.571 4.911 4.340 0.000 0.000 0.274 88 L C -1.883 174.982 176.870 -0.007 0.000 1.012 88 L CA -0.656 54.181 54.840 -0.006 0.000 0.859 88 L CB 0.979 43.035 42.059 -0.006 0.000 1.224 88 L HN 0.036 nan 8.230 nan 0.000 0.429 89 D N 5.260 125.655 120.400 -0.008 0.000 2.498 89 D HA 0.440 5.080 4.640 0.000 0.000 0.247 89 D C -0.702 175.592 176.300 -0.011 0.000 1.070 89 D CA -0.137 53.857 54.000 -0.010 0.000 0.842 89 D CB 2.635 43.428 40.800 -0.011 0.000 1.361 89 D HN 0.326 nan 8.370 nan 0.000 0.484 90 L N 3.555 124.771 121.223 -0.012 0.000 2.679 90 L HA 0.302 4.642 4.340 0.000 0.000 0.238 90 L C -2.073 174.788 176.870 -0.016 0.000 1.330 90 L CA -0.987 53.846 54.840 -0.013 0.000 0.935 90 L CB 0.571 42.623 42.059 -0.012 0.000 1.243 90 L HN 0.118 nan 8.230 nan 0.000 0.484 91 P HA 0.524 nan 4.420 nan 0.000 0.318 91 P C 0.725 178.012 177.300 -0.022 0.000 1.309 91 P CA -0.221 62.866 63.100 -0.022 0.000 0.736 91 P CB 0.765 32.450 31.700 -0.024 0.000 1.440 92 T N -4.618 109.921 114.554 -0.026 0.000 3.830 92 T HA 0.276 4.626 4.350 0.000 0.000 0.283 92 T C 0.441 175.125 174.700 -0.027 0.000 0.919 92 T CA 0.657 62.743 62.100 -0.023 0.000 0.712 92 T CB -1.002 67.853 68.868 -0.021 0.000 1.177 92 T HN 0.703 nan 8.240 nan 0.000 0.879 93 G N 1.038 109.813 108.800 -0.041 0.000 3.698 93 G HA2 0.301 4.261 3.960 0.000 0.000 0.222 93 G HA3 0.301 4.261 3.960 0.000 0.000 0.222 93 G C -0.523 174.321 174.900 -0.092 0.000 0.908 93 G CA 0.194 45.258 45.100 -0.060 0.000 1.077 93 G HN 0.728 nan 8.290 nan 0.000 0.709 94 V N 0.164 120.034 119.914 -0.073 0.000 2.769 94 V HA 0.810 4.930 4.120 0.000 0.000 0.312 94 V C -0.363 175.686 176.094 -0.074 0.000 1.058 94 V CA -0.935 61.320 62.300 -0.075 0.000 0.952 94 V CB 2.078 33.876 31.823 -0.042 0.000 1.019 94 V HN 0.213 nan 8.190 nan 0.000 0.445 95 E N 3.508 123.663 120.200 -0.076 0.000 2.155 95 E HA 0.518 4.868 4.350 0.000 0.000 0.264 95 E C -0.973 175.606 176.600 -0.036 0.000 0.886 95 E CA -0.562 55.801 56.400 -0.061 0.000 0.752 95 E CB 1.194 30.847 29.700 -0.079 0.000 1.133 95 E HN 0.598 nan 8.360 nan 0.000 0.414 96 I N 0.781 121.335 120.570 -0.027 0.000 2.750 96 I HA 0.716 4.886 4.170 0.000 0.000 0.308 96 I C -0.811 175.298 176.117 -0.013 0.000 1.016 96 I CA -0.711 60.580 61.300 -0.016 0.000 1.098 96 I CB 1.866 39.858 38.000 -0.014 0.000 1.279 96 I HN 0.385 nan 8.210 nan 0.000 0.454 97 E N 4.537 124.733 120.200 -0.008 0.000 2.343 97 E HA 0.399 4.749 4.350 0.000 0.000 0.260 97 E C -1.249 175.349 176.600 -0.004 0.000 0.908 97 E CA -0.480 55.916 56.400 -0.006 0.000 0.814 97 E CB 1.912 31.609 29.700 -0.005 0.000 1.302 97 E HN 0.567 nan 8.360 nan 0.000 0.408 98 I N 3.457 124.025 120.570 -0.004 0.000 2.441 98 I HA 0.131 4.301 4.170 0.000 0.000 0.287 98 I C 0.966 177.082 176.117 -0.002 0.000 1.049 98 I CA 0.311 61.609 61.300 -0.003 0.000 1.381 98 I CB 0.331 38.328 38.000 -0.004 0.000 1.409 98 I HN 0.235 nan 8.210 nan 0.000 0.523 99 K N 3.302 123.701 120.400 -0.001 0.000 1.728 99 K HA 0.711 5.031 4.320 0.000 0.000 0.279 99 K C -0.797 175.803 176.600 -0.000 0.000 0.920 99 K CA -0.555 55.732 56.287 -0.001 0.000 0.809 99 K CB 0.862 33.362 32.500 0.000 0.000 2.860 99 K HN 0.489 nan 8.250 nan 0.000 1.027 100 T N -1.717 112.837 114.554 0.000 0.000 3.829 100 T HA 0.641 4.991 4.350 0.000 0.000 0.332 100 T C -0.362 174.339 174.700 0.001 0.000 0.845 100 T CA -0.599 61.501 62.100 0.000 0.000 1.010 100 T CB 0.040 68.908 68.868 -0.000 0.000 1.051 100 T HN 0.728 nan 8.240 nan 0.000 0.465 101 V N 0.000 119.915 119.914 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