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 2xzw_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYXXXX DATA SEQUENCE XXVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 1.677 122.079 120.400 0.005 0.000 2.426 2 K HA 0.576 4.896 4.320 0.000 0.000 0.251 2 K C -1.396 175.210 176.600 0.010 0.000 0.941 2 K CA -0.772 55.520 56.287 0.008 0.000 0.808 2 K CB 3.004 35.510 32.500 0.009 0.000 1.265 2 K HN 0.642 nan 8.250 nan 0.000 0.432 3 K N 2.661 123.070 120.400 0.015 0.000 2.183 3 K HA 0.430 4.750 4.320 0.000 0.000 0.274 3 K C -0.648 175.969 176.600 0.028 0.000 1.009 3 K CA -0.410 55.889 56.287 0.019 0.000 0.888 3 K CB 0.624 33.136 32.500 0.019 0.000 1.078 3 K HN 0.514 nan 8.250 nan 0.000 0.459 4 I N 3.859 124.442 120.570 0.022 0.000 2.339 4 I HA 0.195 4.365 4.170 0.000 0.000 0.290 4 I C -0.378 175.756 176.117 0.028 0.000 0.994 4 I CA -0.538 60.775 61.300 0.021 0.000 1.191 4 I CB 1.631 39.630 38.000 -0.001 0.000 1.343 4 I HN 0.690 nan 8.210 nan 0.000 0.458 5 E N 6.524 126.759 120.200 0.058 0.000 2.155 5 E HA 0.687 5.037 4.350 0.000 0.000 0.264 5 E C -1.416 175.201 176.600 0.029 0.000 0.886 5 E CA -0.709 55.737 56.400 0.077 0.000 0.752 5 E CB 1.604 31.402 29.700 0.163 0.000 1.133 5 E HN 0.718 nan 8.360 nan 0.000 0.414 6 A N 5.897 128.709 122.820 -0.013 0.000 2.318 6 A HA 0.518 4.838 4.320 0.000 0.000 0.317 6 A C -0.770 176.786 177.584 -0.047 0.000 1.159 6 A CA -0.805 51.187 52.037 -0.076 0.000 0.799 6 A CB 0.705 19.658 19.000 -0.080 0.000 1.194 6 A HN 0.599 nan 8.150 nan 0.000 0.479 7 I N 4.225 124.754 120.570 -0.068 0.000 2.315 7 I HA 0.445 4.616 4.170 0.000 0.000 0.291 7 I C 0.173 176.255 176.117 -0.058 0.000 1.006 7 I CA -0.147 61.135 61.300 -0.029 0.000 1.265 7 I CB 0.272 38.282 38.000 0.016 0.000 1.387 7 I HN 0.708 nan 8.210 nan 0.000 0.475 8 I N 3.358 123.897 120.570 -0.053 0.000 3.174 8 I HA 0.621 4.791 4.170 0.000 0.000 0.313 8 I C -0.206 175.866 176.117 -0.076 0.000 1.155 8 I CA -1.358 59.893 61.300 -0.082 0.000 0.977 8 I CB 1.952 39.884 38.000 -0.113 0.000 1.248 8 I HN 0.363 nan 8.210 nan 0.000 0.453 9 R N 2.410 122.840 120.500 -0.118 0.000 2.570 9 R HA 0.187 4.527 4.340 0.000 0.000 0.277 9 R C -1.876 174.347 176.300 -0.128 0.000 1.039 9 R CA -0.996 55.045 56.100 -0.098 0.000 1.065 9 R CB 0.038 30.260 30.300 -0.130 0.000 0.964 9 R HN 0.466 nan 8.270 nan 0.000 0.428 10 P HA -0.200 nan 4.420 nan 0.000 0.215 10 P C 0.841 178.162 177.300 0.034 0.000 1.153 10 P CA 1.309 64.423 63.100 0.023 0.000 0.853 10 P CB -0.002 31.747 31.700 0.082 0.000 0.788 11 F N -1.116 118.838 119.950 0.007 0.000 2.546 11 F HA 0.069 4.596 4.527 0.000 0.000 0.298 11 F C 1.286 177.088 175.800 0.002 0.000 1.120 11 F CA 0.797 58.800 58.000 0.005 0.000 1.456 11 F CB -0.885 38.118 39.000 0.005 0.000 1.088 11 F HN -0.276 nan 8.300 nan 0.000 0.572 12 K N 0.962 120.978 120.400 -0.640 0.000 2.487 12 K HA 0.063 4.383 4.320 0.000 0.000 0.192 12 K C 1.837 178.314 176.600 -0.205 0.000 1.027 12 K CA 0.206 56.191 56.287 -0.504 0.000 1.054 12 K CB -0.402 31.750 32.500 -0.580 0.000 0.824 12 K HN 0.387 nan 8.250 nan 0.000 0.510 13 L N 2.016 123.165 121.223 -0.122 0.000 1.990 13 L HA -0.235 4.105 4.340 0.000 0.000 0.213 13 L C 1.890 178.736 176.870 -0.040 0.000 1.072 13 L CA 2.016 56.819 54.840 -0.062 0.000 0.755 13 L CB -0.527 41.515 42.059 -0.027 0.000 0.889 13 L HN 0.180 nan 8.230 nan 0.000 0.432 14 D N -0.568 119.821 120.400 -0.018 0.000 2.106 14 D HA -0.234 4.406 4.640 0.000 0.000 0.191 14 D C 2.033 178.324 176.300 -0.014 0.000 0.997 14 D CA 1.773 55.771 54.000 -0.004 0.000 0.834 14 D CB 0.091 40.902 40.800 0.019 0.000 0.956 14 D HN 0.558 nan 8.370 nan 0.000 0.448 15 E N -0.160 120.025 120.200 -0.024 0.000 2.110 15 E HA -0.123 4.227 4.350 0.000 0.000 0.193 15 E C 2.282 178.859 176.600 -0.038 0.000 0.988 15 E CA 0.397 56.780 56.400 -0.027 0.000 0.804 15 E CB 0.168 29.848 29.700 -0.033 0.000 0.745 15 E HN 0.098 nan 8.360 nan 0.000 0.458 16 V N 1.469 121.350 119.914 -0.055 0.000 2.307 16 V HA -0.258 3.862 4.120 0.000 0.000 0.245 16 V C 2.387 178.460 176.094 -0.036 0.000 1.045 16 V CA 1.726 63.994 62.300 -0.053 0.000 1.024 16 V CB -0.310 31.471 31.823 -0.070 0.000 0.651 16 V HN 0.200 nan 8.190 nan 0.000 0.449 17 K N -0.140 120.242 120.400 -0.030 0.000 2.032 17 K HA -0.191 4.129 4.320 0.000 0.000 0.209 17 K C 2.091 178.682 176.600 -0.016 0.000 1.048 17 K CA 1.999 58.274 56.287 -0.020 0.000 0.927 17 K CB -0.281 32.210 32.500 -0.015 0.000 0.712 17 K HN 0.419 nan 8.250 nan 0.000 0.441 18 I N 1.044 121.606 120.570 -0.014 0.000 2.142 18 I HA -0.285 3.885 4.170 0.000 0.000 0.240 18 I C 2.538 178.648 176.117 -0.012 0.000 1.078 18 I CA 1.352 62.646 61.300 -0.010 0.000 1.343 18 I CB -0.390 37.607 38.000 -0.006 0.000 1.046 18 I HN 0.259 nan 8.210 nan 0.000 0.405 19 A N 0.770 123.580 122.820 -0.016 0.000 1.908 19 A HA -0.186 4.134 4.320 0.000 0.000 0.218 19 A C 2.306 179.880 177.584 -0.017 0.000 1.181 19 A CA 1.582 53.608 52.037 -0.017 0.000 0.627 19 A CB -0.907 18.079 19.000 -0.023 0.000 0.818 19 A HN 0.388 nan 8.150 nan 0.000 0.445 20 L N -0.860 120.352 121.223 -0.019 0.000 2.027 20 L HA -0.153 4.187 4.340 0.000 0.000 0.206 20 L C 2.563 179.426 176.870 -0.012 0.000 1.074 20 L CA 1.089 55.919 54.840 -0.017 0.000 0.745 20 L CB -0.578 41.469 42.059 -0.019 0.000 0.898 20 L HN 0.241 nan 8.230 nan 0.000 0.433 21 V N 0.332 120.239 119.914 -0.011 0.000 2.287 21 V HA -0.313 3.807 4.120 0.000 0.000 0.248 21 V C 2.241 178.331 176.094 -0.007 0.000 1.053 21 V CA 1.959 64.254 62.300 -0.008 0.000 1.027 21 V CB -0.675 31.144 31.823 -0.007 0.000 0.646 21 V HN 0.511 nan 8.190 nan 0.000 0.447 22 N N 0.490 119.186 118.700 -0.008 0.000 2.223 22 N HA -0.106 4.634 4.740 0.000 0.000 0.185 22 N C 1.671 177.177 175.510 -0.007 0.000 1.016 22 N CA 1.543 54.589 53.050 -0.007 0.000 0.863 22 N CB -0.412 38.071 38.487 -0.007 0.000 0.983 22 N HN 0.521 nan 8.380 nan 0.000 0.429 23 A N -0.135 122.680 122.820 -0.009 0.000 2.235 23 A HA 0.340 4.661 4.320 0.000 0.000 0.208 23 A C 1.453 179.033 177.584 -0.008 0.000 1.172 23 A CA 0.950 52.982 52.037 -0.009 0.000 0.786 23 A CB -0.380 18.613 19.000 -0.012 0.000 0.804 23 A HN 0.342 nan 8.150 nan 0.000 0.479 24 G N -0.253 108.543 108.800 -0.007 0.000 2.131 24 G HA2 -0.212 3.748 3.960 0.000 0.000 0.223 24 G HA3 -0.212 3.748 3.960 0.000 0.000 0.223 24 G C 0.196 175.092 174.900 -0.006 0.000 0.990 24 G CA -0.010 45.086 45.100 -0.006 0.000 0.671 24 G HN 1.305 nan 8.290 nan 0.000 0.521 25 I N -1.149 119.417 120.570 -0.007 0.000 2.754 25 I HA 0.495 4.665 4.170 0.000 0.000 0.285 25 I C 1.824 177.937 176.117 -0.005 0.000 1.166 25 I CA -0.216 61.080 61.300 -0.006 0.000 1.417 25 I CB 1.053 39.048 38.000 -0.008 0.000 1.382 25 I HN 0.422 nan 8.210 nan 0.000 0.588 26 V N 2.645 122.556 119.914 -0.004 0.000 2.951 26 V HA 0.509 4.629 4.120 0.000 0.000 0.255 26 V C 0.790 176.882 176.094 -0.004 0.000 1.088 26 V CA 1.147 63.445 62.300 -0.004 0.000 1.109 26 V CB -0.896 30.925 31.823 -0.003 0.000 0.724 26 V HN 1.193 nan 8.190 nan 0.000 0.471 27 G N 0.086 108.883 108.800 -0.004 0.000 2.466 27 G HA2 0.628 4.588 3.960 0.000 0.000 0.291 27 G HA3 0.628 4.588 3.960 0.000 0.000 0.291 27 G C -1.256 173.642 174.900 -0.004 0.000 1.460 27 G CA -0.477 44.620 45.100 -0.004 0.000 0.791 27 G HN 0.854 nan 8.290 nan 0.000 0.505 28 M N -1.046 118.551 119.600 -0.005 0.000 2.644 28 M HA 0.816 5.296 4.480 0.000 0.000 0.273 28 M C -1.409 174.889 176.300 -0.004 0.000 1.253 28 M CA -0.815 54.482 55.300 -0.005 0.000 0.852 28 M CB 2.067 34.662 32.600 -0.008 0.000 1.708 28 M HN 0.450 nan 8.290 nan 0.000 0.471 29 T N 1.268 115.820 114.554 -0.003 0.000 2.861 29 T HA 0.757 5.107 4.350 0.000 0.000 0.287 29 T C -1.130 173.568 174.700 -0.003 0.000 1.003 29 T CA -0.562 61.536 62.100 -0.003 0.000 0.977 29 T CB 2.242 71.109 68.868 -0.001 0.000 0.996 29 T HN 0.541 nan 8.240 nan 0.000 0.448 30 V N 2.558 122.470 119.914 -0.003 0.000 2.876 30 V HA 0.912 5.032 4.120 0.000 0.000 0.312 30 V C -0.458 175.634 176.094 -0.002 0.000 1.085 30 V CA -0.719 61.579 62.300 -0.004 0.000 0.945 30 V CB 2.216 34.035 31.823 -0.006 0.000 1.017 30 V HN 1.121 nan 8.190 nan 0.000 0.428 31 S N 1.734 117.433 115.700 -0.002 0.000 2.588 31 S HA 0.608 5.078 4.470 0.000 0.000 0.269 31 S C -1.176 173.424 174.600 -0.001 0.000 1.157 31 S CA -0.841 57.358 58.200 -0.002 0.000 0.824 31 S CB 2.041 65.239 63.200 -0.004 0.000 1.126 31 S HN 0.781 nan 8.310 nan 0.000 0.464 32 E N 0.598 120.797 120.200 -0.002 0.000 2.249 32 E HA 0.584 4.934 4.350 0.000 0.000 0.280 32 E C -0.302 176.295 176.600 -0.006 0.000 1.016 32 E CA -0.804 55.597 56.400 0.001 0.000 0.830 32 E CB 1.238 30.940 29.700 0.003 0.000 1.081 32 E HN 0.732 nan 8.360 nan 0.000 0.395 33 V N 1.309 121.223 119.914 -0.001 0.000 3.156 33 V HA 0.712 4.832 4.120 0.000 0.000 0.311 33 V C -0.871 175.220 176.094 -0.004 0.000 1.208 33 V CA -1.148 61.144 62.300 -0.013 0.000 1.063 33 V CB 2.066 33.886 31.823 -0.005 0.000 1.098 33 V HN 0.598 nan 8.190 nan 0.000 0.452 34 R N 0.152 120.634 120.500 -0.030 0.000 2.750 34 R HA 0.860 5.200 4.340 0.000 0.000 0.281 34 R C -0.261 176.103 176.300 0.108 0.000 0.972 34 R CA -0.031 56.082 56.100 0.022 0.000 0.912 34 R CB 2.034 32.273 30.300 -0.102 0.000 1.187 34 R HN 1.351 nan 8.270 nan 0.000 0.464 35 G N 1.322 110.299 108.800 0.295 0.000 2.660 35 G HA2 0.678 4.638 3.960 0.000 0.000 0.290 35 G HA3 0.678 4.638 3.960 0.000 0.000 0.290 35 G C -1.622 173.485 174.900 0.345 0.000 1.432 35 G CA -0.686 44.584 45.100 0.285 0.000 0.807 35 G HN 0.400 nan 8.290 nan 0.000 0.485 36 F N -1.351 118.701 119.950 0.170 0.000 2.626 36 F HA 0.911 5.438 4.527 0.000 0.000 0.311 36 F C 0.302 176.131 175.800 0.049 0.000 1.088 36 F CA -0.768 57.258 58.000 0.042 0.000 0.949 36 F CB 1.342 40.281 39.000 -0.101 0.000 1.322 36 F HN 0.873 nan 8.300 nan 0.000 0.461 37 G N 0.697 109.648 108.800 0.252 0.000 3.008 37 G HA2 0.393 4.353 3.960 0.000 0.000 0.181 37 G HA3 0.393 4.353 3.960 0.000 0.000 0.181 37 G C 0.148 175.198 174.900 0.250 0.000 1.309 37 G CA -0.687 44.516 45.100 0.172 0.000 1.009 37 G HN 0.919 nan 8.290 nan 0.000 0.584 38 R N -0.626 119.960 120.500 0.143 0.000 2.280 38 R HA 0.037 4.377 4.340 0.000 0.000 0.207 38 R C 1.391 177.737 176.300 0.076 0.000 1.043 38 R CA 1.013 57.183 56.100 0.116 0.000 1.006 38 R CB -0.102 30.241 30.300 0.072 0.000 0.885 38 R HN 0.325 nan 8.270 nan 0.000 0.467 39 Q N 1.093 120.933 119.800 0.068 0.000 2.320 39 Q HA 0.146 4.486 4.340 0.000 0.000 0.201 39 Q C -0.421 175.574 176.000 -0.008 0.000 0.910 39 Q CA 0.153 55.969 55.803 0.022 0.000 0.946 39 Q CB 0.448 29.195 28.738 0.016 0.000 1.062 39 Q HN 0.230 nan 8.270 nan 0.000 0.503 40 K N -0.696 119.709 120.400 0.008 0.000 3.071 40 K HA -0.251 4.069 4.320 0.000 0.000 0.265 40 K C 0.580 177.080 176.600 -0.167 0.000 1.060 40 K CA 0.340 56.505 56.287 -0.202 0.000 0.767 40 K CB -1.944 30.381 32.500 -0.293 0.000 1.241 40 K HN 0.534 nan 8.250 nan 0.000 0.486 41 G N -0.703 108.096 108.800 -0.002 0.000 2.143 41 G HA2 -0.300 3.660 3.960 0.000 0.000 0.249 41 G HA3 -0.300 3.660 3.960 0.000 0.000 0.249 41 G C -0.338 174.559 174.900 -0.005 0.000 0.981 41 G CA 0.348 45.457 45.100 0.016 0.000 0.665 41 G HN 0.230 nan 8.290 nan 0.000 0.528 42 Q N 0.143 119.932 119.800 -0.017 0.000 2.293 42 Q HA 0.609 4.949 4.340 0.000 0.000 0.261 42 Q C 1.130 177.126 176.000 -0.007 0.000 0.960 42 Q CA 0.257 56.049 55.803 -0.019 0.000 0.882 42 Q CB 1.527 30.245 28.738 -0.034 0.000 1.275 42 Q HN 0.550 nan 8.270 nan 0.000 0.445 43 T N -2.314 112.238 114.554 -0.003 0.000 3.010 43 T HA 0.191 4.541 4.350 0.000 0.000 0.257 43 T C 0.098 174.787 174.700 -0.019 0.000 1.020 43 T CA -0.162 61.935 62.100 -0.004 0.000 0.938 43 T CB 0.366 69.239 68.868 0.008 0.000 1.049 43 T HN 0.291 nan 8.240 nan 0.000 0.522 44 E N 1.175 121.364 120.200 -0.018 0.000 2.366 44 E HA 0.595 4.945 4.350 0.000 0.000 0.266 44 E C 1.615 178.175 176.600 -0.068 0.000 1.051 44 E CA 0.130 56.517 56.400 -0.021 0.000 0.884 44 E CB 0.506 30.210 29.700 0.007 0.000 1.006 44 E HN 0.315 nan 8.360 nan 0.000 0.417 45 R N 2.128 122.561 120.500 -0.111 0.000 2.091 45 R HA -0.112 4.228 4.340 0.000 0.000 0.238 45 R C 0.317 176.323 176.300 -0.490 0.000 1.136 45 R CA 1.796 57.706 56.100 -0.317 0.000 0.959 45 R CB -1.217 28.856 30.300 -0.379 0.000 0.856 45 R HN 0.541 nan 8.270 nan 0.000 0.437 54 E N 6.060 126.032 120.200 -0.380 0.000 2.277 54 E HA 0.619 4.969 4.350 0.000 0.000 0.266 54 E C -1.510 174.976 176.600 -0.190 0.000 0.901 54 E CA -0.791 55.468 56.400 -0.235 0.000 0.782 54 E CB 2.551 32.211 29.700 -0.068 0.000 1.228 54 E HN 0.500 nan 8.360 nan 0.000 0.424 55 F N 1.098 121.123 119.950 0.125 0.000 2.394 55 F HA 0.342 4.869 4.527 0.000 0.000 0.340 55 F C 0.234 176.103 175.800 0.116 0.000 1.105 55 F CA -0.535 57.576 58.000 0.184 0.000 1.124 55 F CB 0.748 39.842 39.000 0.157 0.000 1.145 55 F HN 0.185 nan 8.300 nan 0.000 0.505 56 L N 1.928 123.332 121.223 0.302 0.000 2.322 56 L HA 0.433 4.773 4.340 0.000 0.000 0.269 56 L C -0.052 176.917 176.870 0.164 0.000 1.012 56 L CA -1.133 53.822 54.840 0.192 0.000 0.815 56 L CB 1.400 43.545 42.059 0.144 0.000 1.295 56 L HN 0.513 nan 8.230 nan 0.000 0.438 57 Q N 2.308 122.178 119.800 0.117 0.000 2.313 57 Q HA 0.206 4.546 4.340 0.000 0.000 0.266 57 Q C -1.213 174.833 176.000 0.077 0.000 0.989 57 Q CA 0.072 55.925 55.803 0.085 0.000 0.890 57 Q CB 0.797 29.576 28.738 0.069 0.000 1.200 57 Q HN 0.393 nan 8.270 nan 0.000 0.396 58 K N 3.451 123.886 120.400 0.058 0.000 2.439 58 K HA 0.549 4.869 4.320 0.000 0.000 0.260 58 K C -0.933 175.681 176.600 0.023 0.000 1.032 58 K CA -0.828 55.484 56.287 0.041 0.000 0.882 58 K CB 1.422 33.948 32.500 0.044 0.000 1.420 58 K HN 0.617 nan 8.250 nan 0.000 0.455 59 L N 1.321 122.548 121.223 0.006 0.000 2.346 59 L HA 0.454 4.794 4.340 0.000 0.000 0.276 59 L C -0.168 176.700 176.870 -0.003 0.000 1.006 59 L CA -0.829 54.010 54.840 -0.001 0.000 0.817 59 L CB 1.929 43.980 42.059 -0.013 0.000 1.272 59 L HN 0.436 nan 8.230 nan 0.000 0.421 60 K N 3.403 123.804 120.400 0.002 0.000 2.265 60 K HA 0.533 4.853 4.320 0.000 0.000 0.267 60 K C -1.521 175.080 176.600 0.002 0.000 0.994 60 K CA -0.689 55.604 56.287 0.009 0.000 0.860 60 K CB 1.164 33.677 32.500 0.022 0.000 1.099 60 K HN 0.305 nan 8.250 nan 0.000 0.448 61 L N 3.666 124.887 121.223 -0.004 0.000 2.309 61 L HA 0.406 4.746 4.340 0.000 0.000 0.282 61 L C -0.472 176.399 176.870 0.002 0.000 1.036 61 L CA -0.100 54.736 54.840 -0.008 0.000 0.806 61 L CB 1.613 43.660 42.059 -0.021 0.000 1.220 61 L HN 0.662 nan 8.230 nan 0.000 0.429 62 E N 3.876 124.078 120.200 0.003 0.000 2.224 62 E HA 0.636 4.986 4.350 0.000 0.000 0.265 62 E C -1.335 175.267 176.600 0.003 0.000 0.878 62 E CA -0.481 55.924 56.400 0.009 0.000 0.759 62 E CB 2.404 32.111 29.700 0.012 0.000 1.164 62 E HN 0.301 nan 8.360 nan 0.000 0.414 63 I N 2.340 122.911 120.570 0.003 0.000 2.478 63 I HA 0.212 4.383 4.170 0.000 0.000 0.287 63 I C -0.796 175.322 176.117 0.002 0.000 1.042 63 I CA -0.790 60.509 61.300 -0.001 0.000 1.067 63 I CB 1.981 39.978 38.000 -0.006 0.000 1.233 63 I HN 0.230 nan 8.210 nan 0.000 0.431 64 V N 6.868 126.783 119.914 0.001 0.000 2.407 64 V HA 0.675 4.795 4.120 0.000 0.000 0.278 64 V C 0.062 176.156 176.094 0.000 0.000 1.037 64 V CA -0.513 61.788 62.300 0.002 0.000 0.900 64 V CB 1.465 33.289 31.823 0.002 0.000 0.983 64 V HN 0.566 nan 8.190 nan 0.000 0.459 65 V N 1.780 121.694 119.914 0.000 0.000 3.141 65 V HA 0.694 4.814 4.120 0.000 0.000 0.312 65 V C -0.404 175.690 176.094 -0.001 0.000 1.157 65 V CA -1.110 61.189 62.300 -0.001 0.000 1.041 65 V CB 1.976 33.797 31.823 -0.003 0.000 1.071 65 V HN 0.729 nan 8.190 nan 0.000 0.441 66 E N 0.782 120.981 120.200 -0.001 0.000 2.390 66 E HA 0.166 4.516 4.350 0.000 0.000 0.261 66 E C 0.182 176.781 176.600 -0.001 0.000 1.076 66 E CA -0.057 56.342 56.400 -0.001 0.000 0.905 66 E CB 0.769 30.468 29.700 -0.001 0.000 0.984 66 E HN 0.790 nan 8.360 nan 0.000 0.427 67 D N 1.861 122.261 120.400 -0.000 0.000 2.149 67 D HA -0.243 4.397 4.640 0.000 0.000 0.194 67 D C 1.662 177.961 176.300 -0.001 0.000 1.001 67 D CA 1.724 55.724 54.000 0.000 0.000 0.849 67 D CB -0.343 40.457 40.800 0.000 0.000 0.939 67 D HN 0.533 nan 8.370 nan 0.000 0.449 68 A N 0.354 123.173 122.820 -0.002 0.000 2.076 68 A HA -0.214 4.106 4.320 0.000 0.000 0.220 68 A C 1.926 179.508 177.584 -0.004 0.000 1.160 68 A CA 1.354 53.389 52.037 -0.002 0.000 0.653 68 A CB -0.440 18.558 19.000 -0.002 0.000 0.801 68 A HN 0.311 nan 8.150 nan 0.000 0.455 69 Q N -0.909 118.889 119.800 -0.004 0.000 2.356 69 Q HA 0.119 4.459 4.340 0.000 0.000 0.205 69 Q C 1.684 177.680 176.000 -0.007 0.000 0.901 69 Q CA 0.359 56.158 55.803 -0.005 0.000 0.938 69 Q CB 0.142 28.877 28.738 -0.005 0.000 1.081 69 Q HN 0.456 nan 8.270 nan 0.000 0.517 70 V N 1.651 121.562 119.914 -0.006 0.000 2.255 70 V HA -0.288 3.832 4.120 0.000 0.000 0.247 70 V C 1.499 177.587 176.094 -0.010 0.000 1.051 70 V CA 2.178 64.474 62.300 -0.007 0.000 1.018 70 V CB -0.343 31.478 31.823 -0.003 0.000 0.641 70 V HN 0.353 nan 8.190 nan 0.000 0.445 71 D N -0.753 119.642 120.400 -0.010 0.000 2.144 71 D HA -0.135 4.505 4.640 0.000 0.000 0.200 71 D C 2.252 178.544 176.300 -0.014 0.000 0.978 71 D CA 1.759 55.751 54.000 -0.012 0.000 0.833 71 D CB -0.352 40.442 40.800 -0.010 0.000 0.961 71 D HN 0.400 nan 8.370 nan 0.000 0.470 72 T N -0.102 114.444 114.554 -0.012 0.000 2.812 72 T HA -0.066 4.284 4.350 0.000 0.000 0.264 72 T C 2.049 176.740 174.700 -0.016 0.000 1.042 72 T CA 0.633 62.725 62.100 -0.013 0.000 1.140 72 T CB -0.153 68.709 68.868 -0.010 0.000 0.870 72 T HN -0.107 nan 8.240 nan 0.000 0.445 73 V N 1.416 121.321 119.914 -0.016 0.000 2.307 73 V HA -0.095 4.025 4.120 0.000 0.000 0.245 73 V C 2.458 178.537 176.094 -0.026 0.000 1.045 73 V CA 1.611 63.900 62.300 -0.019 0.000 1.024 73 V CB -0.538 31.275 31.823 -0.016 0.000 0.651 73 V HN 0.511 nan 8.190 nan 0.000 0.449 74 I N 0.500 121.054 120.570 -0.027 0.000 2.151 74 I HA -0.321 3.849 4.170 0.000 0.000 0.243 74 I C 2.358 178.453 176.117 -0.037 0.000 1.080 74 I CA 2.332 63.610 61.300 -0.036 0.000 1.339 74 I CB -0.500 37.479 38.000 -0.035 0.000 1.039 74 I HN 0.407 nan 8.210 nan 0.000 0.409 75 D N 0.752 121.134 120.400 -0.029 0.000 2.133 75 D HA -0.218 4.422 4.640 0.000 0.000 0.195 75 D C 2.146 178.429 176.300 -0.029 0.000 0.997 75 D CA 1.408 55.392 54.000 -0.027 0.000 0.840 75 D CB 0.187 40.975 40.800 -0.020 0.000 0.947 75 D HN 0.005 nan 8.370 nan 0.000 0.452 76 K N 0.170 120.554 120.400 -0.028 0.000 2.057 76 K HA -0.022 4.298 4.320 0.000 0.000 0.206 76 K C 2.286 178.864 176.600 -0.036 0.000 1.050 76 K CA 0.575 56.845 56.287 -0.028 0.000 0.935 76 K CB -0.646 31.840 32.500 -0.024 0.000 0.715 76 K HN 0.376 nan 8.250 nan 0.000 0.439 77 I N 0.556 121.101 120.570 -0.042 0.000 2.118 77 I HA -0.298 3.872 4.170 0.000 0.000 0.241 77 I C 2.246 178.326 176.117 -0.061 0.000 1.070 77 I CA 1.117 62.384 61.300 -0.055 0.000 1.327 77 I CB -0.491 37.473 38.000 -0.060 0.000 1.034 77 I HN -0.157 nan 8.210 nan 0.000 0.405 78 V N 1.085 120.965 119.914 -0.056 0.000 2.255 78 V HA -0.337 3.783 4.120 0.000 0.000 0.247 78 V C 2.725 178.791 176.094 -0.048 0.000 1.051 78 V CA 2.212 64.479 62.300 -0.055 0.000 1.018 78 V CB -1.042 30.752 31.823 -0.048 0.000 0.641 78 V HN 0.533 nan 8.190 nan 0.000 0.445 79 A N -0.374 122.423 122.820 -0.039 0.000 1.933 79 A HA -0.087 4.233 4.320 0.000 0.000 0.218 79 A C 2.351 179.914 177.584 -0.036 0.000 1.175 79 A CA 2.117 54.135 52.037 -0.031 0.000 0.628 79 A CB -0.667 18.319 19.000 -0.023 0.000 0.814 79 A HN 0.591 nan 8.150 nan 0.000 0.444 80 A N -0.708 122.084 122.820 -0.046 0.000 1.930 80 A HA 0.356 4.676 4.320 0.000 0.000 0.215 80 A C 2.306 179.839 177.584 -0.085 0.000 1.176 80 A CA 1.642 53.645 52.037 -0.055 0.000 0.632 80 A CB -0.599 18.367 19.000 -0.056 0.000 0.819 80 A HN 0.991 nan 8.150 nan 0.000 0.445 81 A N -0.898 121.865 122.820 -0.095 0.000 2.147 81 A HA 0.225 4.545 4.320 0.000 0.000 0.211 81 A C 1.387 178.902 177.584 -0.115 0.000 1.160 81 A CA 0.088 52.043 52.037 -0.137 0.000 0.781 81 A CB -0.201 18.722 19.000 -0.128 0.000 0.842 81 A HN 0.444 nan 8.150 nan 0.000 0.475 82 R N 0.935 121.393 120.500 -0.070 0.000 2.442 82 R HA 0.217 4.557 4.340 0.000 0.000 0.291 82 R C 0.872 177.162 176.300 -0.016 0.000 1.069 82 R CA 1.002 57.077 56.100 -0.043 0.000 1.022 82 R CB 0.457 30.739 30.300 -0.030 0.000 0.976 82 R HN 0.298 nan 8.270 nan 0.000 0.443 83 T N 0.265 114.823 114.554 0.007 0.000 2.975 83 T HA 0.221 4.571 4.350 0.000 0.000 0.257 83 T C 1.155 175.877 174.700 0.038 0.000 1.003 83 T CA 0.347 62.479 62.100 0.052 0.000 0.932 83 T CB 0.604 69.539 68.868 0.112 0.000 1.087 83 T HN 0.786 nan 8.240 nan 0.000 0.512 84 G N 1.180 109.992 108.800 0.019 0.000 2.141 84 G HA2 -0.151 3.809 3.960 0.000 0.000 0.242 84 G HA3 -0.151 3.809 3.960 0.000 0.000 0.242 84 G C -0.339 174.570 174.900 0.015 0.000 0.982 84 G CA 0.038 45.146 45.100 0.013 0.000 0.662 84 G HN 0.615 nan 8.290 nan 0.000 0.527 85 E N -0.134 120.079 120.200 0.022 0.000 2.277 85 E HA 0.547 4.898 4.350 0.000 0.000 0.266 85 E C 1.084 177.695 176.600 0.019 0.000 0.901 85 E CA -0.874 55.539 56.400 0.021 0.000 0.782 85 E CB 1.672 31.392 29.700 0.034 0.000 1.228 85 E HN 0.744 nan 8.360 nan 0.000 0.424 86 I N -1.701 118.877 120.570 0.014 0.000 2.880 86 I HA 0.234 4.404 4.170 0.000 0.000 0.296 86 I C 1.067 177.199 176.117 0.026 0.000 1.220 86 I CA 0.909 62.218 61.300 0.015 0.000 1.435 86 I CB -0.145 37.861 38.000 0.010 0.000 1.339 86 I HN 0.664 nan 8.210 nan 0.000 0.583 87 G N 3.257 112.073 108.800 0.026 0.000 2.141 87 G HA2 -0.241 3.719 3.960 0.000 0.000 0.242 87 G HA3 -0.241 3.719 3.960 0.000 0.000 0.242 87 G C 0.418 175.329 174.900 0.018 0.000 0.982 87 G CA 0.302 45.422 45.100 0.034 0.000 0.662 87 G HN 0.800 nan 8.290 nan 0.000 0.527 88 D N 0.568 120.968 120.400 0.001 0.000 2.264 88 D HA 0.363 5.003 4.640 0.000 0.000 0.208 88 D C 1.689 177.958 176.300 -0.052 0.000 0.966 88 D CA 2.456 56.442 54.000 -0.024 0.000 0.864 88 D CB 0.063 40.845 40.800 -0.029 0.000 0.933 88 D HN 1.646 nan 8.370 nan 0.000 0.499 89 G N -0.675 108.095 108.800 -0.050 0.000 2.353 89 G HA2 0.120 4.080 3.960 0.000 0.000 0.424 89 G HA3 0.120 4.080 3.960 0.000 0.000 0.424 89 G C -1.384 173.441 174.900 -0.126 0.000 1.320 89 G CA -0.765 44.288 45.100 -0.080 0.000 0.995 89 G HN 0.125 nan 8.290 nan 0.000 0.580 90 K N -0.758 119.518 120.400 -0.206 0.000 2.542 90 K HA 0.706 5.026 4.320 0.000 0.000 0.259 90 K C -1.267 174.988 176.600 -0.576 0.000 0.932 90 K CA -0.888 55.173 56.287 -0.376 0.000 0.820 90 K CB 1.777 34.042 32.500 -0.392 0.000 1.345 90 K HN 0.560 nan 8.250 nan 0.000 0.432 91 I N 3.713 123.912 120.570 -0.620 0.000 2.433 91 I HA 0.444 4.614 4.170 0.000 0.000 0.292 91 I C -1.156 174.585 176.117 -0.627 0.000 1.001 91 I CA -0.808 60.189 61.300 -0.505 0.000 1.119 91 I CB 1.194 39.054 38.000 -0.235 0.000 1.289 91 I HN 0.401 nan 8.210 nan 0.000 0.438 92 F N 5.128 125.066 119.950 -0.019 0.000 2.507 92 F HA 0.594 5.121 4.527 0.000 0.000 0.325 92 F C -0.242 175.548 175.800 -0.016 0.000 1.116 92 F CA -1.015 56.974 58.000 -0.018 0.000 0.930 92 F CB 1.702 40.690 39.000 -0.020 0.000 1.146 92 F HN -0.045 nan 8.300 nan 0.000 0.447 93 V N 2.516 122.515 119.914 0.142 0.000 2.459 93 V HA 0.769 4.889 4.120 0.000 0.000 0.295 93 V C -0.477 175.660 176.094 0.072 0.000 1.029 93 V CA -0.611 61.734 62.300 0.076 0.000 0.874 93 V CB 1.708 33.555 31.823 0.039 0.000 0.985 93 V HN 0.874 nan 8.190 nan 0.000 0.438 94 S N 5.069 120.799 115.700 0.051 0.000 2.588 94 S HA 0.765 5.235 4.470 0.000 0.000 0.275 94 S C -3.233 171.378 174.600 0.020 0.000 1.130 94 S CA -1.629 56.591 58.200 0.033 0.000 0.855 94 S CB 2.599 65.815 63.200 0.027 0.000 1.116 94 S HN 0.486 nan 8.310 nan 0.000 0.472 95 P HA 0.448 nan 4.420 nan 0.000 0.275 95 P C -1.079 176.224 177.300 0.005 0.000 1.228 95 P CA -0.448 62.657 63.100 0.008 0.000 0.786 95 P CB 0.857 32.560 31.700 0.005 0.000 0.927 96 V N 2.880 122.797 119.914 0.004 0.000 2.638 96 V HA 0.160 4.280 4.120 0.000 0.000 0.306 96 V C 0.620 176.715 176.094 0.001 0.000 1.052 96 V CA -0.252 62.049 62.300 0.002 0.000 0.885 96 V CB 1.905 33.730 31.823 0.003 0.000 0.999 96 V HN 0.482 nan 8.190 nan 0.000 0.424 97 D N 2.069 122.469 120.400 -0.000 0.000 2.216 97 D HA 0.097 4.737 4.640 0.000 0.000 0.208 97 D C 0.396 176.695 176.300 -0.001 0.000 0.960 97 D CA 0.924 54.923 54.000 -0.001 0.000 0.861 97 D CB 0.630 41.430 40.800 -0.001 0.000 0.985 97 D HN 0.667 nan 8.370 nan 0.000 0.493 98 Q N -0.751 119.048 119.800 -0.001 0.000 2.418 98 Q HA 0.529 4.869 4.340 0.000 0.000 0.282 98 Q C -1.232 174.767 176.000 -0.001 0.000 1.044 98 Q CA -0.560 55.242 55.803 -0.001 0.000 0.813 98 Q CB 2.601 31.338 28.738 -0.002 0.000 1.428 98 Q HN -0.235 nan 8.270 nan 0.000 0.402 99 T N 1.591 116.144 114.554 -0.001 0.000 2.928 99 T HA 0.627 4.977 4.350 0.000 0.000 0.296 99 T C -0.940 173.760 174.700 -0.001 0.000 1.000 99 T CA -0.392 61.707 62.100 -0.001 0.000 0.989 99 T CB 0.648 69.515 68.868 -0.001 0.000 1.005 99 T HN 0.349 nan 8.240 nan 0.000 0.442 100 I N 2.266 122.835 120.570 -0.002 0.000 2.465 100 I HA 0.501 4.672 4.170 0.000 0.000 0.291 100 I C 0.188 176.304 176.117 -0.002 0.000 1.014 100 I CA -0.877 60.422 61.300 -0.002 0.000 1.093 100 I CB 2.021 40.020 38.000 -0.002 0.000 1.267 100 I HN 0.336 nan 8.210 nan 0.000 0.431 101 R N 5.721 126.220 120.500 -0.002 0.000 2.216 101 R HA 0.408 4.748 4.340 0.000 0.000 0.332 101 R C 0.684 176.983 176.300 -0.002 0.000 1.056 101 R CA -0.208 55.891 56.100 -0.002 0.000 0.901 101 R CB 0.563 30.862 30.300 -0.002 0.000 1.039 101 R HN 0.735 nan 8.270 nan 0.000 0.456 102 I N 3.636 124.205 120.570 -0.002 0.000 2.163 102 I HA -0.330 3.840 4.170 0.000 0.000 0.243 102 I C 2.501 178.617 176.117 -0.002 0.000 1.085 102 I CA 1.423 62.722 61.300 -0.002 0.000 1.347 102 I CB -0.262 37.737 38.000 -0.002 0.000 1.044 102 I HN 0.714 nan 8.210 nan 0.000 0.408 103 R N 0.609 121.108 120.500 -0.002 0.000 2.105 103 R HA -0.194 4.146 4.340 0.000 0.000 0.239 103 R C 2.045 178.344 176.300 -0.001 0.000 1.135 103 R CA 2.272 58.371 56.100 -0.001 0.000 0.967 103 R CB -0.117 30.182 30.300 -0.001 0.000 0.861 103 R HN 0.538 nan 8.270 nan 0.000 0.442 104 T N -5.460 109.094 114.554 -0.001 0.000 2.955 104 T HA 0.268 4.618 4.350 0.000 0.000 0.251 104 T C 1.232 175.931 174.700 -0.001 0.000 1.002 104 T CA 0.339 62.439 62.100 -0.001 0.000 0.970 104 T CB 0.979 69.847 68.868 -0.001 0.000 1.091 104 T HN 0.352 nan 8.240 nan 0.000 0.495 105 G N 1.750 110.549 108.800 -0.001 0.000 2.148 105 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 105 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 105 G C -0.202 174.697 174.900 -0.001 0.000 0.981 105 G CA 0.203 45.303 45.100 -0.001 0.000 0.670 105 G HN 0.675 nan 8.290 nan 0.000 0.528 106 E N 0.027 120.227 120.200 -0.001 0.000 2.404 106 E HA 0.494 4.844 4.350 0.000 0.000 0.261 106 E C 0.444 177.044 176.600 -0.001 0.000 1.074 106 E CA 0.537 56.936 56.400 -0.001 0.000 0.917 106 E CB 0.558 30.258 29.700 -0.001 0.000 0.965 106 E HN 0.594 nan 8.360 nan 0.000 0.433 107 K N 1.126 121.526 120.400 -0.001 0.000 2.532 107 K HA 0.361 4.681 4.320 0.000 0.000 0.265 107 K C -1.558 175.041 176.600 -0.001 0.000 0.948 107 K CA -0.731 55.555 56.287 -0.001 0.000 0.842 107 K CB 1.678 34.177 32.500 -0.001 0.000 1.392 107 K HN 0.451 nan 8.250 nan 0.000 0.436 108 N N 0.811 119.511 118.700 -0.001 0.000 2.328 108 N HA 0.819 5.560 4.740 0.000 0.000 0.299 108 N C -1.692 173.818 175.510 -0.001 0.000 1.179 108 N CA -0.534 52.515 53.050 -0.001 0.000 0.793 108 N CB 2.006 40.492 38.487 -0.001 0.000 1.366 108 N HN 0.852 nan 8.380 nan 0.000 0.493 109 A N 0.000 122.820 122.820 -0.001 0.000 2.254 109 A HA 0.000 4.320 4.320 0.000 0.000 0.244 109 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 109 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486