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 1htg_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.319 177.300 0.032 0.000 1.155 1 P CA 0.000 63.129 63.100 0.048 0.000 0.800 1 P CB 0.000 31.730 31.700 0.050 0.000 0.726 2 Q N 0.872 120.692 119.800 0.035 0.000 2.325 2 Q HA 0.620 4.969 4.340 0.014 0.000 0.262 2 Q C -0.982 175.041 176.000 0.039 0.000 0.968 2 Q CA -0.640 55.183 55.803 0.034 0.000 0.877 2 Q CB 0.918 29.680 28.738 0.039 0.000 1.253 2 Q HN 0.373 nan 8.270 nan 0.000 0.448 3 I N 3.746 124.334 120.570 0.030 0.000 2.336 3 I HA 0.263 4.441 4.170 0.014 0.000 0.292 3 I C 0.605 176.742 176.117 0.033 0.000 0.991 3 I CA -0.556 60.763 61.300 0.033 0.000 1.227 3 I CB 1.703 39.713 38.000 0.016 0.000 1.366 3 I HN 0.669 nan 8.210 nan 0.000 0.466 4 T N 3.552 118.146 114.554 0.067 0.000 2.881 4 T HA 0.515 4.874 4.350 0.014 0.000 0.278 4 T C 0.345 175.021 174.700 -0.040 0.000 0.982 4 T CA -0.677 61.453 62.100 0.050 0.000 0.989 4 T CB 1.320 70.340 68.868 0.253 0.000 1.058 4 T HN 0.475 nan 8.240 nan 0.000 0.529 5 L N -0.009 121.060 121.223 -0.258 0.000 2.965 5 L HA 0.336 4.684 4.340 0.014 0.000 0.254 5 L C 1.000 177.690 176.870 -0.300 0.000 1.220 5 L CA -0.584 54.103 54.840 -0.256 0.000 1.023 5 L CB -0.219 41.674 42.059 -0.276 0.000 1.355 5 L HN 0.760 nan 8.230 nan 0.000 0.545 6 W N 0.352 121.648 121.300 -0.006 0.000 2.402 6 W HA -0.072 4.597 4.660 0.014 0.000 0.286 6 W C 1.263 177.778 176.519 -0.007 0.000 1.221 6 W CA 0.170 57.511 57.345 -0.007 0.000 1.257 6 W CB -0.053 29.404 29.460 -0.004 0.000 1.120 6 W HN 0.168 nan 8.180 nan 0.000 0.551 7 Q N -0.739 119.166 119.800 0.175 0.000 2.333 7 Q HA 0.383 4.731 4.340 0.014 0.000 0.266 7 Q C -0.095 175.924 176.000 0.032 0.000 1.053 7 Q CA -0.885 54.972 55.803 0.090 0.000 0.890 7 Q CB 0.782 29.573 28.738 0.088 0.000 1.337 7 Q HN -0.121 nan 8.270 nan 0.000 0.474 8 R N 1.974 122.485 120.500 0.019 0.000 2.570 8 R HA 0.105 4.453 4.340 0.014 0.000 0.277 8 R C -1.847 174.454 176.300 0.002 0.000 1.039 8 R CA -1.037 55.063 56.100 -0.000 0.000 1.065 8 R CB -0.004 30.296 30.300 -0.001 0.000 0.964 8 R HN 0.385 nan 8.270 nan 0.000 0.428 9 P HA 0.032 nan 4.420 nan 0.000 0.230 9 P C -0.647 176.650 177.300 -0.005 0.000 1.791 9 P CA 0.207 63.303 63.100 -0.007 0.000 1.020 9 P CB 0.029 31.718 31.700 -0.019 0.000 1.977 10 L N 2.294 123.518 121.223 0.002 0.000 2.331 10 L HA 0.295 4.643 4.340 0.014 0.000 0.278 10 L C 1.015 177.888 176.870 0.005 0.000 1.106 10 L CA -0.471 54.370 54.840 0.002 0.000 0.824 10 L CB 1.140 43.202 42.059 0.004 0.000 1.142 10 L HN 0.106 nan 8.230 nan 0.000 0.443 11 V N -0.309 119.606 119.914 0.003 0.000 3.155 11 V HA 0.618 4.746 4.120 0.014 0.000 0.313 11 V C -0.069 176.029 176.094 0.008 0.000 1.162 11 V CA -0.696 61.608 62.300 0.008 0.000 1.048 11 V CB 1.946 33.773 31.823 0.007 0.000 1.092 11 V HN 0.595 nan 8.190 nan 0.000 0.447 12 T N 3.444 118.005 114.554 0.013 0.000 2.799 12 T HA 0.681 5.040 4.350 0.014 0.000 0.286 12 T C -0.034 174.674 174.700 0.014 0.000 0.973 12 T CA 0.003 62.110 62.100 0.011 0.000 1.035 12 T CB 0.520 69.396 68.868 0.013 0.000 0.932 12 T HN 0.884 nan 8.240 nan 0.000 0.469 13 I N -0.012 120.563 120.570 0.008 0.000 2.910 13 I HA 0.782 4.960 4.170 0.014 0.000 0.310 13 I C -0.587 175.533 176.117 0.005 0.000 1.043 13 I CA -1.274 60.032 61.300 0.009 0.000 1.053 13 I CB 2.097 40.099 38.000 0.003 0.000 1.242 13 I HN 0.366 nan 8.210 nan 0.000 0.452 14 K N 4.449 124.853 120.400 0.006 0.000 2.463 14 K HA 0.671 4.999 4.320 0.014 0.000 0.255 14 K C -1.857 174.740 176.600 -0.004 0.000 0.942 14 K CA -0.665 55.622 56.287 0.000 0.000 0.814 14 K CB 2.162 34.664 32.500 0.004 0.000 1.122 14 K HN 0.822 nan 8.250 nan 0.000 0.425 15 I N 2.868 123.430 120.570 -0.012 0.000 2.571 15 I HA 0.368 4.546 4.170 0.014 0.000 0.289 15 I C 0.204 176.305 176.117 -0.027 0.000 1.115 15 I CA -0.002 61.286 61.300 -0.021 0.000 1.045 15 I CB 1.744 39.726 38.000 -0.030 0.000 1.238 15 I HN 0.887 nan 8.210 nan 0.000 0.424 16 G N 4.861 113.645 108.800 -0.026 0.000 2.323 16 G HA2 -0.158 3.811 3.960 0.014 0.000 0.292 16 G HA3 -0.158 3.811 3.960 0.014 0.000 0.292 16 G C 1.030 175.920 174.900 -0.017 0.000 1.040 16 G CA 0.508 45.594 45.100 -0.025 0.000 0.942 16 G HN 2.044 nan 8.290 nan 0.000 0.506 17 G N -1.873 106.920 108.800 -0.012 0.000 2.205 17 G HA2 -0.302 3.666 3.960 0.014 0.000 0.269 17 G HA3 -0.302 3.666 3.960 0.014 0.000 0.269 17 G C 0.372 175.266 174.900 -0.010 0.000 0.977 17 G CA 1.349 46.444 45.100 -0.009 0.000 0.652 17 G HN 1.245 nan 8.290 nan 0.000 0.539 18 Q N -0.445 119.347 119.800 -0.013 0.000 2.245 18 Q HA 0.692 5.040 4.340 0.014 0.000 0.256 18 Q C 0.204 176.198 176.000 -0.010 0.000 0.942 18 Q CA -0.741 55.054 55.803 -0.013 0.000 0.896 18 Q CB 1.782 30.509 28.738 -0.018 0.000 1.272 18 Q HN 0.353 nan 8.270 nan 0.000 0.442 19 L N 2.125 123.343 121.223 -0.007 0.000 2.312 19 L HA 0.489 4.838 4.340 0.014 0.000 0.281 19 L C -0.130 176.735 176.870 -0.007 0.000 1.070 19 L CA -0.250 54.587 54.840 -0.005 0.000 0.805 19 L CB 0.650 42.708 42.059 -0.002 0.000 1.174 19 L HN 0.476 nan 8.230 nan 0.000 0.434 20 K N 1.368 121.764 120.400 -0.006 0.000 2.509 20 K HA 0.455 4.783 4.320 0.014 0.000 0.266 20 K C -1.323 175.275 176.600 -0.005 0.000 0.987 20 K CA -0.942 55.340 56.287 -0.008 0.000 0.868 20 K CB 2.394 34.886 32.500 -0.013 0.000 1.421 20 K HN 0.298 nan 8.250 nan 0.000 0.444 21 E N 0.729 120.926 120.200 -0.005 0.000 2.216 21 E HA 0.626 4.985 4.350 0.014 0.000 0.279 21 E C -1.572 175.025 176.600 -0.006 0.000 0.997 21 E CA -0.305 56.093 56.400 -0.004 0.000 0.817 21 E CB 1.583 31.281 29.700 -0.003 0.000 1.096 21 E HN 0.592 nan 8.360 nan 0.000 0.393 22 A N 3.283 126.100 122.820 -0.005 0.000 2.539 22 A HA 0.578 4.906 4.320 0.014 0.000 0.296 22 A C -1.688 175.891 177.584 -0.009 0.000 1.073 22 A CA -0.801 51.231 52.037 -0.008 0.000 0.700 22 A CB 1.023 20.018 19.000 -0.009 0.000 1.296 22 A HN 0.563 nan 8.150 nan 0.000 0.405 23 L N 1.759 122.975 121.223 -0.012 0.000 2.313 23 L HA 0.444 4.792 4.340 0.014 0.000 0.282 23 L C -0.495 176.365 176.870 -0.017 0.000 1.092 23 L CA -0.075 54.756 54.840 -0.014 0.000 0.831 23 L CB 0.286 42.334 42.059 -0.017 0.000 1.159 23 L HN 0.560 nan 8.230 nan 0.000 0.442 24 L N 5.170 126.382 121.223 -0.019 0.000 2.456 24 L HA 0.229 4.577 4.340 0.014 0.000 0.277 24 L C -0.257 176.598 176.870 -0.025 0.000 1.124 24 L CA 0.081 54.908 54.840 -0.023 0.000 0.880 24 L CB 0.106 42.149 42.059 -0.026 0.000 1.192 24 L HN 0.585 nan 8.230 nan 0.000 0.463 25 D N 2.165 122.551 120.400 -0.024 0.000 2.420 25 D HA 0.092 4.741 4.640 0.014 0.000 0.255 25 D C 1.150 177.436 176.300 -0.024 0.000 1.185 25 D CA -0.391 53.594 54.000 -0.026 0.000 0.904 25 D CB 1.456 42.241 40.800 -0.025 0.000 1.102 25 D HN 0.589 nan 8.370 nan 0.000 0.534 26 T N -0.278 114.261 114.554 -0.025 0.000 3.051 26 T HA 0.020 4.378 4.350 0.014 0.000 0.269 26 T C 1.634 176.323 174.700 -0.019 0.000 1.127 26 T CA 0.693 62.781 62.100 -0.019 0.000 1.107 26 T CB 0.057 68.915 68.868 -0.017 0.000 0.898 26 T HN 0.292 nan 8.240 nan 0.000 0.517 27 G N 0.493 109.277 108.800 -0.026 0.000 2.985 27 G HA2 0.511 4.480 3.960 0.014 0.000 0.209 27 G HA3 0.511 4.480 3.960 0.014 0.000 0.209 27 G C 0.384 175.269 174.900 -0.025 0.000 1.165 27 G CA -0.002 45.082 45.100 -0.027 0.000 0.776 27 G HN 0.812 nan 8.290 nan 0.000 0.541 28 A N 0.257 123.065 122.820 -0.021 0.000 2.288 28 A HA 0.549 4.878 4.320 0.014 0.000 0.320 28 A C 0.611 178.190 177.584 -0.009 0.000 1.217 28 A CA -0.514 51.512 52.037 -0.018 0.000 0.840 28 A CB 0.991 19.980 19.000 -0.019 0.000 1.179 28 A HN 0.036 nan 8.150 nan 0.000 0.504 29 D N 0.851 121.248 120.400 -0.005 0.000 2.149 29 D HA -0.026 4.622 4.640 0.014 0.000 0.201 29 D C 0.027 176.331 176.300 0.008 0.000 0.972 29 D CA 1.507 55.509 54.000 0.004 0.000 0.835 29 D CB 0.311 41.117 40.800 0.011 0.000 0.966 29 D HN 0.629 nan 8.370 nan 0.000 0.476 30 D N -0.705 119.700 120.400 0.009 0.000 2.497 30 D HA 0.257 4.905 4.640 0.014 0.000 0.243 30 D C -0.425 175.881 176.300 0.011 0.000 1.039 30 D CA -0.361 53.648 54.000 0.015 0.000 1.052 30 D CB 1.630 42.445 40.800 0.025 0.000 1.344 30 D HN -0.274 nan 8.370 nan 0.000 0.553 31 T N 0.592 115.156 114.554 0.017 0.000 2.767 31 T HA 0.455 4.814 4.350 0.014 0.000 0.288 31 T C -0.181 174.529 174.700 0.017 0.000 0.963 31 T CA -0.469 61.638 62.100 0.012 0.000 1.019 31 T CB 0.829 69.706 68.868 0.014 0.000 0.923 31 T HN 0.048 nan 8.240 nan 0.000 0.468 32 V N 5.397 125.315 119.914 0.007 0.000 2.483 32 V HA 0.504 4.632 4.120 0.014 0.000 0.297 32 V C -0.372 175.720 176.094 -0.004 0.000 1.027 32 V CA -0.881 61.423 62.300 0.006 0.000 0.855 32 V CB 1.551 33.373 31.823 -0.001 0.000 0.995 32 V HN 0.734 nan 8.190 nan 0.000 0.424 33 L N 3.073 124.293 121.223 -0.005 0.000 2.334 33 L HA 0.586 4.935 4.340 0.014 0.000 0.273 33 L C 0.454 177.309 176.870 -0.024 0.000 1.013 33 L CA -0.730 54.099 54.840 -0.018 0.000 0.816 33 L CB 2.349 44.391 42.059 -0.028 0.000 1.278 33 L HN 0.640 nan 8.230 nan 0.000 0.431 34 E N 0.798 120.982 120.200 -0.027 0.000 2.422 34 E HA -0.049 4.309 4.350 0.014 0.000 0.260 34 E C -0.318 176.259 176.600 -0.038 0.000 1.108 34 E CA -0.189 56.194 56.400 -0.029 0.000 0.943 34 E CB 0.471 30.155 29.700 -0.026 0.000 0.961 34 E HN 0.347 nan 8.360 nan 0.000 0.443 35 E N 2.584 122.760 120.200 -0.040 0.000 2.820 35 E HA -0.069 4.290 4.350 0.014 0.000 0.251 35 E C -0.697 175.872 176.600 -0.053 0.000 0.944 35 E CA 0.943 57.314 56.400 -0.049 0.000 0.955 35 E CB -0.103 29.570 29.700 -0.044 0.000 0.904 35 E HN 0.450 nan 8.360 nan 0.000 0.513 36 M N 1.234 120.792 119.600 -0.069 0.000 2.949 36 M HA 0.395 4.884 4.480 0.014 0.000 0.270 36 M C -1.076 175.157 176.300 -0.112 0.000 1.221 36 M CA -0.918 54.333 55.300 -0.081 0.000 0.818 36 M CB 1.453 34.002 32.600 -0.085 0.000 1.635 36 M HN 0.068 nan 8.290 nan 0.000 0.492 37 S N 1.356 116.991 115.700 -0.109 0.000 2.410 37 S HA 0.725 5.203 4.470 0.014 0.000 0.304 37 S C -0.824 173.657 174.600 -0.198 0.000 1.095 37 S CA -0.645 57.487 58.200 -0.114 0.000 1.089 37 S CB -0.042 63.125 63.200 -0.056 0.000 0.968 37 S HN 0.470 nan 8.310 nan 0.000 0.480 38 L N 5.199 126.203 121.223 -0.365 0.000 2.322 38 L HA 0.581 4.929 4.340 0.014 0.000 0.269 38 L C -1.838 174.916 176.870 -0.195 0.000 1.012 38 L CA -2.445 52.128 54.840 -0.445 0.000 0.815 38 L CB 1.244 42.728 42.059 -0.959 0.000 1.295 38 L HN 0.402 nan 8.230 nan 0.000 0.438 39 P HA 0.233 nan 4.420 nan 0.000 0.263 39 P C 0.028 177.443 177.300 0.192 0.000 1.195 39 P CA 0.461 63.590 63.100 0.049 0.000 0.762 39 P CB 0.775 32.492 31.700 0.027 0.000 0.799 40 G N 2.742 111.683 108.800 0.235 0.000 2.396 40 G HA2 -0.092 3.877 3.960 0.014 0.000 0.254 40 G HA3 -0.092 3.877 3.960 0.014 0.000 0.254 40 G C -1.069 173.996 174.900 0.275 0.000 1.248 40 G CA -0.973 44.266 45.100 0.232 0.000 1.033 40 G HN 0.636 nan 8.290 nan 0.000 0.502 41 R N 0.172 120.766 120.500 0.157 0.000 2.457 41 R HA 0.543 4.892 4.340 0.014 0.000 0.284 41 R C 0.215 176.499 176.300 -0.027 0.000 1.024 41 R CA -0.286 55.837 56.100 0.037 0.000 1.025 41 R CB 0.967 31.230 30.300 -0.060 0.000 1.063 41 R HN 0.692 nan 8.270 nan 0.000 0.493 42 W N 1.826 122.947 121.300 -0.299 0.000 2.655 42 W HA 0.523 5.187 4.660 0.006 0.000 0.358 42 W C -0.934 175.426 176.519 -0.264 0.000 1.100 42 W CA -1.084 55.954 57.345 -0.512 0.000 1.195 42 W CB 0.513 29.414 29.460 -0.930 0.000 1.403 42 W HN 0.506 nan 8.180 nan 0.000 0.589 43 K N 1.404 121.825 120.400 0.036 0.000 2.350 43 K HA 0.693 5.021 4.320 0.014 0.000 0.241 43 K C -2.784 173.955 176.600 0.232 0.000 0.994 43 K CA -1.868 54.409 56.287 -0.015 0.000 0.839 43 K CB 2.163 34.635 32.500 -0.048 0.000 1.244 43 K HN 0.074 nan 8.250 nan 0.000 0.443 44 P HA 0.289 nan 4.420 nan 0.000 0.286 44 P C -1.532 175.845 177.300 0.129 0.000 1.261 44 P CA -0.500 62.743 63.100 0.239 0.000 0.821 44 P CB 1.508 33.316 31.700 0.181 0.000 1.013 45 K N 1.929 122.403 120.400 0.123 0.000 2.532 45 K HA 0.614 4.942 4.320 0.014 0.000 0.265 45 K C -1.426 175.230 176.600 0.093 0.000 0.948 45 K CA -0.994 55.346 56.287 0.089 0.000 0.842 45 K CB 2.043 34.593 32.500 0.082 0.000 1.392 45 K HN 0.363 nan 8.250 nan 0.000 0.436 46 M N 5.128 124.789 119.600 0.101 0.000 2.311 46 M HA 0.511 4.999 4.480 0.014 0.000 0.325 46 M C -1.285 175.157 176.300 0.237 0.000 1.061 46 M CA -0.624 54.768 55.300 0.154 0.000 0.957 46 M CB 1.184 33.841 32.600 0.096 0.000 1.646 46 M HN 0.521 nan 8.290 nan 0.000 0.434 47 I N 1.239 121.961 120.570 0.252 0.000 2.689 47 I HA 0.958 5.136 4.170 0.014 0.000 0.299 47 I C -0.184 175.923 176.117 -0.017 0.000 1.059 47 I CA -1.036 60.370 61.300 0.176 0.000 1.055 47 I CB 2.150 40.182 38.000 0.054 0.000 1.243 47 I HN 0.726 nan 8.210 nan 0.000 0.425 48 G N 2.594 111.154 108.800 -0.400 0.000 2.343 48 G HA2 0.673 4.642 3.960 0.014 0.000 0.319 48 G HA3 0.673 4.642 3.960 0.014 0.000 0.319 48 G C -0.354 174.235 174.900 -0.518 0.000 1.126 48 G CA -0.464 43.923 45.100 -1.188 0.000 0.889 48 G HN 1.057 nan 8.290 nan 0.000 0.457 49 G N 0.655 109.189 108.800 -0.443 0.000 3.217 49 G HA2 0.415 4.383 3.960 0.014 0.000 0.213 49 G HA3 0.415 4.383 3.960 0.014 0.000 0.213 49 G C 0.827 175.606 174.900 -0.202 0.000 1.294 49 G CA -0.534 44.421 45.100 -0.242 0.000 0.987 49 G HN 0.500 nan 8.290 nan 0.000 0.584 50 I N 0.603 121.097 120.570 -0.127 0.000 2.248 50 I HA -0.026 4.152 4.170 0.014 0.000 0.248 50 I C 2.414 178.479 176.117 -0.087 0.000 1.107 50 I CA 2.321 63.565 61.300 -0.093 0.000 1.373 50 I CB -0.093 37.868 38.000 -0.065 0.000 1.055 50 I HN 0.449 nan 8.210 nan 0.000 0.418 51 G N -1.120 107.626 108.800 -0.090 0.000 3.088 51 G HA2 0.533 4.501 3.960 0.014 0.000 0.217 51 G HA3 0.533 4.501 3.960 0.014 0.000 0.217 51 G C 0.561 175.424 174.900 -0.061 0.000 1.159 51 G CA 0.423 45.486 45.100 -0.062 0.000 0.760 51 G HN 0.793 nan 8.290 nan 0.000 0.550 52 G N -0.996 107.729 108.800 -0.125 0.000 2.357 52 G HA2 0.249 4.217 3.960 0.014 0.000 0.289 52 G HA3 0.249 4.217 3.960 0.014 0.000 0.289 52 G C -1.446 173.297 174.900 -0.262 0.000 1.302 52 G CA -1.186 43.856 45.100 -0.095 0.000 0.936 52 G HN 0.073 nan 8.290 nan 0.000 0.513 53 F N 0.699 120.649 119.950 0.000 0.000 2.399 53 F HA 0.760 5.293 4.527 0.010 0.000 0.334 53 F C 1.149 176.949 175.800 0.001 0.000 1.097 53 F CA -0.323 57.678 58.000 0.002 0.000 1.076 53 F CB 1.647 40.650 39.000 0.004 0.000 1.162 53 F HN 0.588 nan 8.300 nan 0.000 0.495 54 I N -0.354 120.312 120.570 0.161 0.000 2.957 54 I HA 0.683 4.862 4.170 0.014 0.000 0.310 54 I C -1.184 175.009 176.117 0.127 0.000 1.063 54 I CA -1.373 59.994 61.300 0.112 0.000 1.033 54 I CB 2.004 40.028 38.000 0.040 0.000 1.230 54 I HN 0.255 nan 8.210 nan 0.000 0.447 55 K N 3.156 123.605 120.400 0.081 0.000 2.213 55 K HA 0.633 4.961 4.320 0.014 0.000 0.270 55 K C -0.786 175.834 176.600 0.033 0.000 1.002 55 K CA -0.492 55.837 56.287 0.069 0.000 0.868 55 K CB 1.355 33.891 32.500 0.060 0.000 1.093 55 K HN 0.634 nan 8.250 nan 0.000 0.454 56 V N 0.679 120.616 119.914 0.038 0.000 3.113 56 V HA 0.668 4.797 4.120 0.014 0.000 0.316 56 V C -0.565 175.508 176.094 -0.034 0.000 1.125 56 V CA -1.181 61.114 62.300 -0.009 0.000 1.026 56 V CB 1.842 33.672 31.823 0.013 0.000 1.080 56 V HN 0.655 nan 8.190 nan 0.000 0.444 57 R N 1.309 121.724 120.500 -0.143 0.000 2.312 57 R HA 0.464 4.812 4.340 0.014 0.000 0.311 57 R C -0.587 175.702 176.300 -0.018 0.000 1.004 57 R CA -0.393 55.588 56.100 -0.199 0.000 0.902 57 R CB 1.445 31.337 30.300 -0.680 0.000 1.073 57 R HN 0.862 nan 8.270 nan 0.000 0.457 58 Q N 3.463 123.293 119.800 0.051 0.000 2.368 58 Q HA 0.207 4.556 4.340 0.014 0.000 0.256 58 Q C -1.471 174.515 176.000 -0.022 0.000 0.980 58 Q CA -0.507 55.333 55.803 0.062 0.000 0.887 58 Q CB 0.723 29.509 28.738 0.080 0.000 1.221 58 Q HN 0.505 nan 8.270 nan 0.000 0.458 59 Y N 2.118 122.488 120.300 0.117 0.000 2.341 59 Y HA 0.305 4.862 4.550 0.011 0.000 0.337 59 Y C -0.111 175.832 175.900 0.071 0.000 1.014 59 Y CA -0.827 57.338 58.100 0.109 0.000 1.111 59 Y CB 1.361 39.872 38.460 0.085 0.000 1.194 59 Y HN 0.584 nan 8.280 nan 0.000 0.462 60 D N 1.857 122.382 120.400 0.207 0.000 2.294 60 D HA 0.168 4.816 4.640 0.014 0.000 0.250 60 D C -0.184 176.185 176.300 0.115 0.000 1.058 60 D CA -0.149 53.928 54.000 0.128 0.000 0.950 60 D CB 0.731 41.582 40.800 0.085 0.000 1.158 60 D HN 0.458 nan 8.370 nan 0.000 0.453 61 Q N -0.079 119.768 119.800 0.079 0.000 2.434 61 Q HA -0.178 4.170 4.340 0.014 0.000 0.299 61 Q C -0.492 175.542 176.000 0.056 0.000 1.286 61 Q CA 0.607 56.446 55.803 0.060 0.000 0.872 61 Q CB -1.128 27.641 28.738 0.053 0.000 1.193 61 Q HN 0.384 nan 8.270 nan 0.000 0.466 62 I N 0.860 121.464 120.570 0.057 0.000 2.396 62 I HA 0.237 4.415 4.170 0.014 0.000 0.292 62 I C 0.783 176.913 176.117 0.022 0.000 0.999 62 I CA -0.902 60.418 61.300 0.033 0.000 1.310 62 I CB 0.936 38.948 38.000 0.020 0.000 1.404 62 I HN 0.207 nan 8.210 nan 0.000 0.496 63 L N 7.638 128.868 121.223 0.013 0.000 2.276 63 L HA 0.481 4.830 4.340 0.014 0.000 0.286 63 L C -0.729 176.144 176.870 0.006 0.000 1.061 63 L CA 0.160 55.008 54.840 0.012 0.000 0.807 63 L CB 0.532 42.598 42.059 0.012 0.000 1.177 63 L HN 0.363 nan 8.230 nan 0.000 0.429 64 I N 4.173 124.750 120.570 0.011 0.000 2.509 64 I HA 0.367 4.546 4.170 0.014 0.000 0.293 64 I C -0.593 175.537 176.117 0.021 0.000 1.020 64 I CA -0.358 60.948 61.300 0.010 0.000 1.088 64 I CB 2.070 40.075 38.000 0.008 0.000 1.267 64 I HN 0.663 nan 8.210 nan 0.000 0.430 65 E N 6.342 126.556 120.200 0.022 0.000 2.175 65 E HA 0.718 5.077 4.350 0.014 0.000 0.278 65 E C -1.235 175.392 176.600 0.045 0.000 0.969 65 E CA -0.538 55.886 56.400 0.039 0.000 0.796 65 E CB 1.696 31.418 29.700 0.037 0.000 1.104 65 E HN 0.450 nan 8.360 nan 0.000 0.395 66 I N 3.189 123.799 120.570 0.067 0.000 2.362 66 I HA 0.178 4.356 4.170 0.014 0.000 0.289 66 I C -0.357 175.825 176.117 0.109 0.000 0.994 66 I CA -1.049 60.283 61.300 0.053 0.000 1.158 66 I CB 1.471 39.480 38.000 0.014 0.000 1.315 66 I HN 0.817 nan 8.210 nan 0.000 0.451 67 C N 5.836 125.191 119.300 0.091 0.000 3.899 67 C HA -0.157 4.312 4.460 0.014 0.000 0.297 67 C C 1.703 176.819 174.990 0.209 0.000 1.371 67 C CA 0.661 59.765 59.018 0.143 0.000 2.088 67 C CB -2.639 25.201 27.740 0.166 0.000 1.346 67 C HN 1.326 nan 8.230 nan 0.000 0.658 68 G N -0.385 108.477 108.800 0.103 0.000 2.205 68 G HA2 -0.285 3.683 3.960 0.014 0.000 0.269 68 G HA3 -0.285 3.683 3.960 0.014 0.000 0.269 68 G C -0.066 174.823 174.900 -0.018 0.000 0.977 68 G CA 0.884 46.000 45.100 0.027 0.000 0.652 68 G HN 0.956 nan 8.290 nan 0.000 0.539 69 H N 0.438 119.510 119.070 0.003 0.000 2.481 69 H HA 0.398 4.962 4.556 0.014 0.000 0.333 69 H C 0.304 175.634 175.328 0.003 0.000 1.066 69 H CA -0.359 55.691 56.048 0.003 0.000 1.209 69 H CB 1.284 31.048 29.762 0.004 0.000 1.445 69 H HN 0.506 nan 8.280 nan 0.000 0.488 70 K N 1.756 122.228 120.400 0.120 0.000 2.138 70 K HA 0.772 5.101 4.320 0.014 0.000 0.263 70 K C -1.160 175.479 176.600 0.063 0.000 0.965 70 K CA -0.955 55.376 56.287 0.074 0.000 0.868 70 K CB 2.128 34.651 32.500 0.040 0.000 1.083 70 K HN 0.489 nan 8.250 nan 0.000 0.443 71 A N 3.757 126.605 122.820 0.047 0.000 2.454 71 A HA 0.704 5.033 4.320 0.014 0.000 0.302 71 A C -0.976 176.625 177.584 0.028 0.000 1.079 71 A CA -1.115 50.943 52.037 0.036 0.000 0.731 71 A CB 0.968 19.985 19.000 0.028 0.000 1.299 71 A HN 0.770 nan 8.150 nan 0.000 0.413 72 I N 1.452 122.038 120.570 0.027 0.000 2.468 72 I HA 0.667 4.845 4.170 0.014 0.000 0.285 72 I C 0.476 176.610 176.117 0.030 0.000 1.039 72 I CA -0.132 61.184 61.300 0.027 0.000 1.074 72 I CB 1.967 39.982 38.000 0.026 0.000 1.228 72 I HN 0.947 nan 8.210 nan 0.000 0.436 73 G N 3.211 112.032 108.800 0.034 0.000 2.428 73 G HA2 0.315 4.284 3.960 0.014 0.000 0.305 73 G HA3 0.315 4.284 3.960 0.014 0.000 0.305 73 G C -1.230 173.701 174.900 0.052 0.000 1.260 73 G CA -0.506 44.618 45.100 0.039 0.000 0.853 73 G HN 0.287 nan 8.290 nan 0.000 0.480 74 T N 0.594 115.180 114.554 0.054 0.000 2.814 74 T HA 0.505 4.863 4.350 0.014 0.000 0.297 74 T C -0.199 174.544 174.700 0.073 0.000 0.956 74 T CA 0.073 62.217 62.100 0.072 0.000 1.123 74 T CB 1.147 70.053 68.868 0.064 0.000 0.902 74 T HN 0.541 nan 8.240 nan 0.000 0.528 75 V N 5.177 125.152 119.914 0.103 0.000 2.656 75 V HA 0.473 4.602 4.120 0.014 0.000 0.307 75 V C -0.224 175.955 176.094 0.141 0.000 1.051 75 V CA -0.958 61.397 62.300 0.092 0.000 0.893 75 V CB 1.792 33.651 31.823 0.061 0.000 0.999 75 V HN 0.719 nan 8.190 nan 0.000 0.426 76 L N 4.653 125.935 121.223 0.097 0.000 2.322 76 L HA 0.758 5.106 4.340 0.014 0.000 0.279 76 L C -0.645 176.269 176.870 0.074 0.000 1.036 76 L CA -0.821 54.079 54.840 0.101 0.000 0.807 76 L CB 1.789 43.885 42.059 0.062 0.000 1.226 76 L HN 0.316 nan 8.230 nan 0.000 0.433 77 V N 1.275 121.237 119.914 0.081 0.000 2.604 77 V HA 0.975 5.104 4.120 0.014 0.000 0.305 77 V C 0.307 176.386 176.094 -0.026 0.000 1.043 77 V CA -0.249 62.066 62.300 0.024 0.000 0.888 77 V CB 1.519 33.368 31.823 0.043 0.000 0.995 77 V HN 1.013 nan 8.190 nan 0.000 0.429 78 G N 4.376 113.156 108.800 -0.033 0.000 2.320 78 G HA2 0.452 4.421 3.960 0.014 0.000 0.296 78 G HA3 0.452 4.421 3.960 0.014 0.000 0.296 78 G C -3.296 171.586 174.900 -0.031 0.000 1.306 78 G CA -0.592 44.484 45.100 -0.040 0.000 0.836 78 G HN 0.446 nan 8.290 nan 0.000 0.517 79 P HA 0.269 nan 4.420 nan 0.000 0.238 79 P C -0.097 177.192 177.300 -0.020 0.000 1.794 79 P CA 0.244 63.331 63.100 -0.022 0.000 1.088 79 P CB 0.439 32.128 31.700 -0.018 0.000 1.923 80 T N 2.379 116.921 114.554 -0.021 0.000 2.929 80 T HA 0.417 4.776 4.350 0.014 0.000 0.284 80 T C -1.470 173.218 174.700 -0.020 0.000 1.014 80 T CA -2.193 59.894 62.100 -0.021 0.000 1.051 80 T CB 0.796 69.652 68.868 -0.020 0.000 1.028 80 T HN -0.034 nan 8.240 nan 0.000 0.485 81 P HA 0.076 nan 4.420 nan 0.000 0.220 81 P C -0.249 177.041 177.300 -0.017 0.000 1.148 81 P CA 0.588 63.676 63.100 -0.018 0.000 0.803 81 P CB -0.004 31.684 31.700 -0.020 0.000 0.782 82 V N -4.888 115.015 119.914 -0.018 0.000 3.049 82 V HA 0.466 4.595 4.120 0.014 0.000 0.309 82 V C -0.715 175.368 176.094 -0.017 0.000 1.148 82 V CA -1.498 60.792 62.300 -0.016 0.000 0.990 82 V CB 1.729 33.542 31.823 -0.015 0.000 1.039 82 V HN -0.241 nan 8.190 nan 0.000 0.430 83 N N 1.722 120.413 118.700 -0.016 0.000 2.492 83 N HA 0.467 5.215 4.740 0.014 0.000 0.262 83 N C -0.794 174.708 175.510 -0.014 0.000 1.202 83 N CA 0.332 53.373 53.050 -0.015 0.000 0.926 83 N CB 1.133 39.611 38.487 -0.015 0.000 1.078 83 N HN 0.722 nan 8.380 nan 0.000 0.454 84 I N 3.038 123.600 120.570 -0.013 0.000 2.447 84 I HA 0.241 4.419 4.170 0.014 0.000 0.287 84 I C -0.348 175.762 176.117 -0.011 0.000 1.023 84 I CA -0.724 60.568 61.300 -0.014 0.000 1.083 84 I CB 1.576 39.567 38.000 -0.016 0.000 1.245 84 I HN 0.173 nan 8.210 nan 0.000 0.434 85 I N 5.854 126.417 120.570 -0.012 0.000 2.301 85 I HA 0.352 4.531 4.170 0.014 0.000 0.292 85 I C 0.897 177.007 176.117 -0.012 0.000 1.046 85 I CA 0.070 61.364 61.300 -0.011 0.000 1.282 85 I CB 0.242 38.234 38.000 -0.014 0.000 1.409 85 I HN 0.588 nan 8.210 nan 0.000 0.484 86 G N 5.759 114.554 108.800 -0.007 0.000 2.568 86 G HA2 0.391 4.359 3.960 0.014 0.000 0.293 86 G HA3 0.391 4.359 3.960 0.014 0.000 0.293 86 G C 0.863 175.760 174.900 -0.006 0.000 1.347 86 G CA -0.567 44.529 45.100 -0.007 0.000 1.039 86 G HN 0.546 nan 8.290 nan 0.000 0.523 87 R N 0.137 120.634 120.500 -0.004 0.000 2.159 87 R HA -0.135 4.213 4.340 0.014 0.000 0.237 87 R C 2.413 178.713 176.300 0.000 0.000 1.131 87 R CA 1.427 57.525 56.100 -0.004 0.000 0.982 87 R CB -0.170 30.130 30.300 -0.001 0.000 0.868 87 R HN 0.698 nan 8.270 nan 0.000 0.453 88 N N 1.316 120.020 118.700 0.005 0.000 2.149 88 N HA -0.201 4.547 4.740 0.014 0.000 0.188 88 N C 1.578 177.093 175.510 0.007 0.000 1.019 88 N CA 1.535 54.590 53.050 0.010 0.000 0.857 88 N CB -0.361 38.136 38.487 0.017 0.000 0.997 88 N HN 0.295 nan 8.380 nan 0.000 0.426 89 L N -0.150 121.075 121.223 0.004 0.000 2.354 89 L HA 0.197 4.545 4.340 0.014 0.000 0.212 89 L C 2.493 179.355 176.870 -0.013 0.000 1.091 89 L CA 0.034 54.874 54.840 0.000 0.000 0.828 89 L CB -0.211 41.849 42.059 0.002 0.000 0.973 89 L HN 0.014 nan 8.230 nan 0.000 0.461 90 L N 0.301 121.513 121.223 -0.018 0.000 2.079 90 L HA -0.207 4.142 4.340 0.014 0.000 0.210 90 L C 2.830 179.682 176.870 -0.030 0.000 1.081 90 L CA 2.037 56.858 54.840 -0.031 0.000 0.752 90 L CB -0.958 41.085 42.059 -0.026 0.000 0.896 90 L HN 0.461 nan 8.230 nan 0.000 0.433 91 T N -3.556 110.989 114.554 -0.015 0.000 2.867 91 T HA -0.212 4.146 4.350 0.014 0.000 0.268 91 T C 1.715 176.411 174.700 -0.007 0.000 1.057 91 T CA 0.933 63.027 62.100 -0.010 0.000 1.136 91 T CB -0.246 68.621 68.868 -0.002 0.000 0.874 91 T HN 0.409 nan 8.240 nan 0.000 0.466 92 Q N 0.954 120.752 119.800 -0.004 0.000 2.230 92 Q HA 0.126 4.474 4.340 0.014 0.000 0.202 92 Q C 2.332 178.336 176.000 0.006 0.000 0.963 92 Q CA 1.231 57.038 55.803 0.006 0.000 0.866 92 Q CB -0.394 28.352 28.738 0.013 0.000 0.931 92 Q HN 0.836 nan 8.270 nan 0.000 0.452 93 I N -3.969 116.585 120.570 -0.027 0.000 3.812 93 I HA 0.366 4.545 4.170 0.014 0.000 0.320 93 I C 0.798 176.862 176.117 -0.089 0.000 1.276 93 I CA 0.487 61.745 61.300 -0.071 0.000 1.164 93 I CB -0.014 37.858 38.000 -0.213 0.000 1.009 93 I HN 0.138 nan 8.210 nan 0.000 0.431 94 G N 1.535 110.309 108.800 -0.043 0.000 2.160 94 G HA2 -0.303 3.666 3.960 0.014 0.000 0.244 94 G HA3 -0.303 3.666 3.960 0.014 0.000 0.244 94 G C 0.232 175.106 174.900 -0.043 0.000 1.022 94 G CA 0.066 45.149 45.100 -0.029 0.000 0.741 94 G HN 0.602 nan 8.290 nan 0.000 0.508 95 C N 2.278 121.543 119.300 -0.058 0.000 2.576 95 C HA 0.742 5.211 4.460 0.014 0.000 0.401 95 C C 1.253 176.227 174.990 -0.026 0.000 1.314 95 C CA 0.732 59.719 59.018 -0.051 0.000 1.855 95 C CB -0.643 27.059 27.740 -0.063 0.000 2.537 95 C HN 1.032 nan 8.230 nan 0.000 0.578 96 T N 4.820 119.363 114.554 -0.018 0.000 2.924 96 T HA 0.584 4.942 4.350 0.014 0.000 0.291 96 T C -0.697 174.007 174.700 0.007 0.000 1.045 96 T CA -0.821 61.275 62.100 -0.006 0.000 1.015 96 T CB 1.074 69.937 68.868 -0.008 0.000 1.103 96 T HN 0.617 nan 8.240 nan 0.000 0.496 97 L N 2.561 123.798 121.223 0.024 0.000 2.276 97 L HA 0.482 4.830 4.340 0.014 0.000 0.286 97 L C 0.120 177.036 176.870 0.077 0.000 1.061 97 L CA -0.661 54.217 54.840 0.063 0.000 0.807 97 L CB 0.651 42.770 42.059 0.100 0.000 1.177 97 L HN 0.678 nan 8.230 nan 0.000 0.429 98 N N 4.369 123.131 118.700 0.103 0.000 2.295 98 N HA 0.633 5.382 4.740 0.014 0.000 0.293 98 N C -1.137 174.479 175.510 0.177 0.000 1.040 98 N CA -0.309 52.769 53.050 0.047 0.000 0.840 98 N CB 2.748 41.240 38.487 0.008 0.000 1.468 98 N HN 0.369 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.942 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.535 4.527 0.014 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574