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 1m0b_1_A 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 0.000 177.320 177.300 0.034 0.000 1.155 1 P CA 0.000 63.131 63.100 0.051 0.000 0.800 1 P CB 0.000 31.733 31.700 0.054 0.000 0.726 2 Q N 0.865 120.687 119.800 0.036 0.000 2.235 2 Q HA 0.738 5.092 4.340 0.022 0.000 0.256 2 Q C -1.082 174.942 176.000 0.040 0.000 0.951 2 Q CA -0.813 55.011 55.803 0.035 0.000 0.890 2 Q CB 1.228 29.991 28.738 0.041 0.000 1.279 2 Q HN 0.446 nan 8.270 nan 0.000 0.444 3 I N 3.144 123.737 120.570 0.037 0.000 2.500 3 I HA 0.219 4.403 4.170 0.022 0.000 0.286 3 I C 0.049 176.190 176.117 0.040 0.000 1.063 3 I CA -0.794 60.530 61.300 0.040 0.000 1.062 3 I CB 2.054 40.066 38.000 0.021 0.000 1.223 3 I HN 0.739 nan 8.210 nan 0.000 0.435 4 T N 3.164 117.768 114.554 0.082 0.000 2.816 4 T HA 0.491 4.854 4.350 0.022 0.000 0.282 4 T C 0.517 175.208 174.700 -0.014 0.000 0.993 4 T CA -0.535 61.614 62.100 0.081 0.000 0.994 4 T CB 1.452 70.514 68.868 0.324 0.000 1.025 4 T HN 0.493 nan 8.240 nan 0.000 0.529 5 L N -0.277 120.805 121.223 -0.235 0.000 2.910 5 L HA 0.316 4.669 4.340 0.022 0.000 0.252 5 L C 1.136 177.839 176.870 -0.279 0.000 1.195 5 L CA -0.537 54.152 54.840 -0.251 0.000 1.003 5 L CB -0.231 41.656 42.059 -0.287 0.000 1.328 5 L HN 0.759 nan 8.230 nan 0.000 0.540 6 W N 0.009 121.303 121.300 -0.010 0.000 2.374 6 W HA -0.070 4.604 4.660 0.023 0.000 0.288 6 W C 1.308 177.821 176.519 -0.010 0.000 1.218 6 W CA 0.264 57.603 57.345 -0.010 0.000 1.245 6 W CB 0.026 29.482 29.460 -0.006 0.000 1.126 6 W HN 0.115 nan 8.180 nan 0.000 0.545 7 Q N 0.121 120.025 119.800 0.173 0.000 2.297 7 Q HA 0.332 4.686 4.340 0.022 0.000 0.268 7 Q C 0.015 176.037 176.000 0.038 0.000 1.045 7 Q CA -1.034 54.826 55.803 0.095 0.000 0.861 7 Q CB 1.126 29.920 28.738 0.093 0.000 1.344 7 Q HN 0.044 nan 8.270 nan 0.000 0.452 8 R N 2.152 122.664 120.500 0.020 0.000 2.585 8 R HA 0.053 4.406 4.340 0.022 0.000 0.275 8 R C -1.777 174.524 176.300 0.003 0.000 1.018 8 R CA -0.864 55.236 56.100 -0.000 0.000 1.072 8 R CB -0.110 30.188 30.300 -0.003 0.000 0.953 8 R HN 0.272 nan 8.270 nan 0.000 0.419 9 P HA 0.066 nan 4.420 nan 0.000 0.237 9 P C -0.626 176.672 177.300 -0.003 0.000 1.788 9 P CA 0.220 63.318 63.100 -0.005 0.000 1.061 9 P CB 0.090 31.780 31.700 -0.017 0.000 1.967 10 L N 3.090 124.315 121.223 0.003 0.000 2.290 10 L HA 0.395 4.748 4.340 0.022 0.000 0.284 10 L C 0.950 177.824 176.870 0.007 0.000 1.078 10 L CA -0.674 54.167 54.840 0.003 0.000 0.815 10 L CB 1.437 43.499 42.059 0.004 0.000 1.162 10 L HN 0.116 nan 8.230 nan 0.000 0.435 11 V N -0.188 119.729 119.914 0.005 0.000 3.126 11 V HA 0.608 4.742 4.120 0.022 0.000 0.314 11 V C -0.105 175.994 176.094 0.009 0.000 1.138 11 V CA -0.667 61.639 62.300 0.011 0.000 1.034 11 V CB 1.980 33.811 31.823 0.014 0.000 1.075 11 V HN 0.614 nan 8.190 nan 0.000 0.442 12 T N 3.722 118.284 114.554 0.014 0.000 2.767 12 T HA 0.693 5.056 4.350 0.022 0.000 0.288 12 T C -0.124 174.583 174.700 0.013 0.000 0.963 12 T CA 0.012 62.118 62.100 0.010 0.000 1.019 12 T CB 0.369 69.244 68.868 0.011 0.000 0.923 12 T HN 0.907 nan 8.240 nan 0.000 0.468 13 I N 0.210 120.783 120.570 0.005 0.000 2.646 13 I HA 0.730 4.914 4.170 0.022 0.000 0.299 13 I C -0.606 175.511 176.117 -0.001 0.000 1.036 13 I CA -1.145 60.158 61.300 0.005 0.000 1.074 13 I CB 2.097 40.097 38.000 -0.001 0.000 1.258 13 I HN 0.337 nan 8.210 nan 0.000 0.430 14 K N 6.518 126.918 120.400 0.001 0.000 2.394 14 K HA 0.660 4.993 4.320 0.022 0.000 0.260 14 K C -1.807 174.789 176.600 -0.007 0.000 0.967 14 K CA -0.677 55.608 56.287 -0.004 0.000 0.855 14 K CB 1.928 34.428 32.500 -0.000 0.000 1.101 14 K HN 0.858 nan 8.250 nan 0.000 0.433 15 I N 2.486 123.046 120.570 -0.018 0.000 2.656 15 I HA 0.348 4.532 4.170 0.022 0.000 0.292 15 I C 0.300 176.397 176.117 -0.033 0.000 1.144 15 I CA -0.025 61.259 61.300 -0.026 0.000 1.038 15 I CB 1.826 39.802 38.000 -0.040 0.000 1.244 15 I HN 0.883 nan 8.210 nan 0.000 0.420 16 G N 4.758 113.541 108.800 -0.029 0.000 2.341 16 G HA2 -0.143 3.830 3.960 0.022 0.000 0.292 16 G HA3 -0.143 3.830 3.960 0.022 0.000 0.292 16 G C 1.048 175.936 174.900 -0.020 0.000 1.021 16 G CA 0.647 45.730 45.100 -0.028 0.000 0.905 16 G HN 2.083 nan 8.290 nan 0.000 0.508 17 G N -2.086 106.706 108.800 -0.013 0.000 2.212 17 G HA2 -0.278 3.695 3.960 0.022 0.000 0.266 17 G HA3 -0.278 3.695 3.960 0.022 0.000 0.266 17 G C 0.360 175.252 174.900 -0.012 0.000 0.978 17 G CA 1.315 46.409 45.100 -0.009 0.000 0.632 17 G HN 1.215 nan 8.290 nan 0.000 0.537 18 Q N -0.481 119.307 119.800 -0.019 0.000 2.257 18 Q HA 0.755 5.109 4.340 0.022 0.000 0.262 18 Q C -0.031 175.959 176.000 -0.018 0.000 0.997 18 Q CA -0.768 55.023 55.803 -0.020 0.000 0.873 18 Q CB 1.846 30.567 28.738 -0.028 0.000 1.312 18 Q HN 0.326 nan 8.270 nan 0.000 0.450 19 L N 1.791 123.005 121.223 -0.015 0.000 2.295 19 L HA 0.559 4.912 4.340 0.022 0.000 0.285 19 L C -0.250 176.611 176.870 -0.015 0.000 1.035 19 L CA -0.391 54.442 54.840 -0.012 0.000 0.806 19 L CB 0.911 42.966 42.059 -0.008 0.000 1.214 19 L HN 0.476 nan 8.230 nan 0.000 0.426 20 K N 2.153 122.545 120.400 -0.014 0.000 2.522 20 K HA 0.523 4.856 4.320 0.022 0.000 0.275 20 K C -1.325 175.268 176.600 -0.011 0.000 1.006 20 K CA -0.968 55.310 56.287 -0.016 0.000 0.890 20 K CB 2.707 35.192 32.500 -0.024 0.000 1.475 20 K HN 0.445 nan 8.250 nan 0.000 0.441 21 E N 0.389 120.582 120.200 -0.011 0.000 2.183 21 E HA 0.611 4.974 4.350 0.022 0.000 0.271 21 E C -1.357 175.237 176.600 -0.011 0.000 0.919 21 E CA -0.746 55.650 56.400 -0.008 0.000 0.781 21 E CB 2.050 31.747 29.700 -0.005 0.000 1.140 21 E HN 0.577 nan 8.360 nan 0.000 0.402 22 A N 2.575 125.390 122.820 -0.009 0.000 2.515 22 A HA 0.606 4.940 4.320 0.022 0.000 0.296 22 A C -1.651 175.927 177.584 -0.011 0.000 1.094 22 A CA -0.692 51.338 52.037 -0.012 0.000 0.718 22 A CB 1.183 20.175 19.000 -0.013 0.000 1.307 22 A HN 0.491 nan 8.150 nan 0.000 0.408 23 L N 1.117 122.331 121.223 -0.014 0.000 2.289 23 L HA 0.544 4.898 4.340 0.022 0.000 0.285 23 L C -0.773 176.087 176.870 -0.017 0.000 1.049 23 L CA -0.292 54.539 54.840 -0.015 0.000 0.804 23 L CB 0.919 42.968 42.059 -0.018 0.000 1.195 23 L HN 0.593 nan 8.230 nan 0.000 0.428 24 L N 4.861 126.074 121.223 -0.017 0.000 2.385 24 L HA 0.237 4.590 4.340 0.022 0.000 0.281 24 L C -0.411 176.445 176.870 -0.024 0.000 1.106 24 L CA -0.046 54.782 54.840 -0.020 0.000 0.856 24 L CB 0.235 42.281 42.059 -0.021 0.000 1.186 24 L HN 0.585 nan 8.230 nan 0.000 0.453 25 D N 2.096 122.483 120.400 -0.022 0.000 2.477 25 D HA 0.081 4.734 4.640 0.022 0.000 0.239 25 D C 1.352 177.639 176.300 -0.023 0.000 1.102 25 D CA -0.360 53.626 54.000 -0.025 0.000 0.901 25 D CB 1.256 42.042 40.800 -0.023 0.000 1.026 25 D HN 0.586 nan 8.370 nan 0.000 0.515 26 T N -0.318 114.221 114.554 -0.026 0.000 2.977 26 T HA -0.043 4.320 4.350 0.022 0.000 0.271 26 T C 1.582 176.270 174.700 -0.019 0.000 1.105 26 T CA 0.738 62.825 62.100 -0.020 0.000 1.116 26 T CB 0.034 68.889 68.868 -0.022 0.000 0.878 26 T HN 0.294 nan 8.240 nan 0.000 0.509 27 G N 0.291 109.077 108.800 -0.025 0.000 3.284 27 G HA2 0.561 4.534 3.960 0.022 0.000 0.236 27 G HA3 0.561 4.534 3.960 0.022 0.000 0.236 27 G C 0.271 175.160 174.900 -0.017 0.000 1.158 27 G CA -0.024 45.062 45.100 -0.023 0.000 0.774 27 G HN 0.808 nan 8.290 nan 0.000 0.545 28 A N 0.203 123.015 122.820 -0.014 0.000 2.303 28 A HA 0.562 4.896 4.320 0.022 0.000 0.320 28 A C 0.576 178.160 177.584 -0.000 0.000 1.192 28 A CA -0.529 51.504 52.037 -0.008 0.000 0.821 28 A CB 1.090 20.084 19.000 -0.010 0.000 1.188 28 A HN 0.040 nan 8.150 nan 0.000 0.492 29 D N 0.874 121.278 120.400 0.007 0.000 2.149 29 D HA -0.042 4.612 4.640 0.022 0.000 0.201 29 D C -0.062 176.247 176.300 0.015 0.000 0.972 29 D CA 1.401 55.408 54.000 0.013 0.000 0.835 29 D CB 0.262 41.074 40.800 0.020 0.000 0.966 29 D HN 0.627 nan 8.370 nan 0.000 0.476 30 D N -0.165 120.245 120.400 0.017 0.000 2.384 30 D HA 0.270 4.924 4.640 0.022 0.000 0.250 30 D C -0.249 176.059 176.300 0.013 0.000 1.029 30 D CA -0.248 53.764 54.000 0.020 0.000 0.990 30 D CB 1.385 42.204 40.800 0.030 0.000 1.175 30 D HN -0.269 nan 8.370 nan 0.000 0.532 31 T N 0.505 115.068 114.554 0.015 0.000 2.758 31 T HA 0.440 4.803 4.350 0.022 0.000 0.285 31 T C -0.281 174.422 174.700 0.006 0.000 0.981 31 T CA -0.540 61.564 62.100 0.007 0.000 0.965 31 T CB 0.880 69.752 68.868 0.007 0.000 0.927 31 T HN 0.041 nan 8.240 nan 0.000 0.448 32 V N 5.704 125.616 119.914 -0.004 0.000 2.407 32 V HA 0.509 4.643 4.120 0.022 0.000 0.291 32 V C -0.331 175.749 176.094 -0.024 0.000 1.018 32 V CA -0.864 61.431 62.300 -0.009 0.000 0.842 32 V CB 1.297 33.117 31.823 -0.005 0.000 0.996 32 V HN 0.730 nan 8.190 nan 0.000 0.426 33 L N 3.951 125.151 121.223 -0.039 0.000 2.334 33 L HA 0.614 4.967 4.340 0.022 0.000 0.273 33 L C 0.603 177.437 176.870 -0.061 0.000 1.013 33 L CA -0.784 54.025 54.840 -0.052 0.000 0.816 33 L CB 1.856 43.873 42.059 -0.070 0.000 1.278 33 L HN 0.722 nan 8.230 nan 0.000 0.431 34 E N 0.405 120.571 120.200 -0.056 0.000 2.410 34 E HA 0.065 4.428 4.350 0.022 0.000 0.255 34 E C -0.535 176.020 176.600 -0.075 0.000 1.194 34 E CA -0.819 55.547 56.400 -0.056 0.000 0.955 34 E CB 0.462 30.136 29.700 -0.044 0.000 0.988 34 E HN 0.323 nan 8.360 nan 0.000 0.461 35 E N 1.082 121.238 120.200 -0.072 0.000 2.820 35 E HA -0.054 4.309 4.350 0.022 0.000 0.251 35 E C -0.592 175.954 176.600 -0.090 0.000 0.944 35 E CA 0.857 57.204 56.400 -0.087 0.000 0.955 35 E CB -0.075 29.584 29.700 -0.069 0.000 0.904 35 E HN 0.516 nan 8.360 nan 0.000 0.513 36 M N 1.153 120.680 119.600 -0.121 0.000 2.644 36 M HA 0.391 4.884 4.480 0.022 0.000 0.273 36 M C -0.627 175.594 176.300 -0.132 0.000 1.253 36 M CA -0.878 54.354 55.300 -0.114 0.000 0.852 36 M CB 1.845 34.374 32.600 -0.119 0.000 1.708 36 M HN 0.086 nan 8.290 nan 0.000 0.471 37 S N 1.854 117.497 115.700 -0.095 0.000 2.423 37 S HA 0.512 4.995 4.470 0.022 0.000 0.302 37 S C -0.828 173.713 174.600 -0.099 0.000 1.143 37 S CA -0.457 57.698 58.200 -0.075 0.000 1.080 37 S CB -0.663 62.513 63.200 -0.040 0.000 1.081 37 S HN 0.551 nan 8.310 nan 0.000 0.522 38 L N 6.135 127.275 121.223 -0.137 0.000 2.346 38 L HA 0.599 4.952 4.340 0.022 0.000 0.274 38 L C -2.112 174.777 176.870 0.032 0.000 1.007 38 L CA -2.134 52.607 54.840 -0.164 0.000 0.818 38 L CB 2.153 43.882 42.059 -0.550 0.000 1.284 38 L HN 0.457 nan 8.230 nan 0.000 0.424 39 P HA 0.684 nan 4.420 nan 0.000 0.286 39 P C -0.357 177.102 177.300 0.265 0.000 1.261 39 P CA -0.124 63.068 63.100 0.153 0.000 0.821 39 P CB 1.624 33.378 31.700 0.090 0.000 1.013 40 G N 1.040 109.985 108.800 0.241 0.000 2.434 40 G HA2 0.185 4.158 3.960 0.022 0.000 0.671 40 G HA3 0.185 4.158 3.960 0.022 0.000 0.671 40 G C -0.993 174.023 174.900 0.193 0.000 1.280 40 G CA -0.797 44.430 45.100 0.211 0.000 0.975 40 G HN 0.824 nan 8.290 nan 0.000 0.510 41 R N -0.367 120.166 120.500 0.054 0.000 2.549 41 R HA 0.902 5.256 4.340 0.022 0.000 0.259 41 R C 0.330 176.520 176.300 -0.183 0.000 1.095 41 R CA -0.194 55.866 56.100 -0.067 0.000 1.148 41 R CB 0.579 30.808 30.300 -0.119 0.000 1.181 41 R HN 1.701 nan 8.270 nan 0.000 0.571 42 W N -2.540 118.526 121.300 -0.391 0.000 2.989 42 W HA 0.545 5.218 4.660 0.021 0.000 0.344 42 W C -1.724 174.651 176.519 -0.240 0.000 1.233 42 W CA -0.948 56.098 57.345 -0.499 0.000 1.187 42 W CB 0.899 29.840 29.460 -0.865 0.000 1.443 42 W HN 0.540 nan 8.180 nan 0.000 0.573 43 K N 1.173 121.658 120.400 0.142 0.000 2.371 43 K HA 0.520 4.853 4.320 0.022 0.000 0.251 43 K C -2.649 174.149 176.600 0.330 0.000 0.934 43 K CA -1.738 54.587 56.287 0.064 0.000 0.798 43 K CB 2.807 35.309 32.500 0.003 0.000 1.204 43 K HN -0.132 nan 8.250 nan 0.000 0.427 44 P HA 0.098 nan 4.420 nan 0.000 0.272 44 P C -1.309 176.092 177.300 0.167 0.000 1.230 44 P CA -0.249 63.034 63.100 0.305 0.000 0.788 44 P CB 0.547 32.374 31.700 0.211 0.000 0.949 45 K N 1.488 121.972 120.400 0.140 0.000 2.600 45 K HA 0.342 4.675 4.320 0.022 0.000 0.262 45 K C -1.498 175.152 176.600 0.084 0.000 0.935 45 K CA -0.498 55.845 56.287 0.095 0.000 0.866 45 K CB 0.996 33.552 32.500 0.094 0.000 1.354 45 K HN 0.318 nan 8.250 nan 0.000 0.419 46 M N 5.696 125.336 119.600 0.067 0.000 2.300 46 M HA 0.466 4.959 4.480 0.022 0.000 0.348 46 M C -0.082 176.287 176.300 0.116 0.000 1.151 46 M CA -0.787 54.563 55.300 0.083 0.000 1.046 46 M CB 0.843 33.467 32.600 0.041 0.000 1.647 46 M HN 0.616 nan 8.290 nan 0.000 0.451 47 I N -0.711 119.965 120.570 0.175 0.000 2.828 47 I HA 0.931 5.114 4.170 0.022 0.000 0.302 47 I C -0.207 176.098 176.117 0.313 0.000 1.101 47 I CA -0.852 60.572 61.300 0.207 0.000 1.031 47 I CB 2.308 40.376 38.000 0.114 0.000 1.231 47 I HN 0.631 nan 8.210 nan 0.000 0.427 48 G N 2.002 110.996 108.800 0.323 0.000 2.410 48 G HA2 0.736 4.709 3.960 0.022 0.000 0.330 48 G HA3 0.736 4.709 3.960 0.022 0.000 0.330 48 G C -0.512 174.305 174.900 -0.138 0.000 1.142 48 G CA -0.434 44.662 45.100 -0.006 0.000 0.902 48 G HN 1.105 nan 8.290 nan 0.000 0.491 49 G N -0.531 108.090 108.800 -0.298 0.000 3.135 49 G HA2 0.522 4.496 3.960 0.022 0.000 0.278 49 G HA3 0.522 4.496 3.960 0.022 0.000 0.278 49 G C -1.169 173.599 174.900 -0.220 0.000 1.302 49 G CA -0.752 44.240 45.100 -0.181 0.000 0.880 49 G HN 0.662 nan 8.290 nan 0.000 0.574 50 I N 0.028 120.510 120.570 -0.148 0.000 2.612 50 I HA 0.522 4.705 4.170 0.022 0.000 0.295 50 I C 1.370 177.394 176.117 -0.156 0.000 1.011 50 I CA 1.625 62.845 61.300 -0.133 0.000 1.326 50 I CB 1.580 39.529 38.000 -0.086 0.000 1.427 50 I HN 1.349 nan 8.210 nan 0.000 0.537 51 G N 3.187 111.896 108.800 -0.152 0.000 2.308 51 G HA2 0.080 4.054 3.960 0.022 0.000 0.221 51 G HA3 0.080 4.054 3.960 0.022 0.000 0.221 51 G C 0.590 175.381 174.900 -0.182 0.000 1.032 51 G CA -0.126 44.894 45.100 -0.135 0.000 0.623 51 G HN 1.798 nan 8.290 nan 0.000 0.506 52 G N -1.153 107.436 108.800 -0.353 0.000 2.260 52 G HA2 0.488 4.462 3.960 0.022 0.000 0.250 52 G HA3 0.488 4.462 3.960 0.022 0.000 0.250 52 G C -0.750 173.647 174.900 -0.839 0.000 1.340 52 G CA -0.092 44.704 45.100 -0.508 0.000 1.056 52 G HN 1.017 nan 8.290 nan 0.000 0.471 53 F N 0.581 120.533 119.950 0.003 0.000 2.557 53 F HA 0.873 5.401 4.527 0.001 0.000 0.336 53 F C 0.843 176.645 175.800 0.004 0.000 1.058 53 F CA -0.491 57.512 58.000 0.005 0.000 0.988 53 F CB 1.944 40.949 39.000 0.007 0.000 1.275 53 F HN 0.655 nan 8.300 nan 0.000 0.488 54 I N -1.025 119.643 120.570 0.162 0.000 2.894 54 I HA 0.512 4.695 4.170 0.022 0.000 0.302 54 I C -1.352 174.823 176.117 0.097 0.000 1.188 54 I CA -1.113 60.242 61.300 0.092 0.000 1.014 54 I CB 2.170 40.192 38.000 0.038 0.000 1.242 54 I HN 0.293 nan 8.210 nan 0.000 0.430 55 K N 4.628 125.070 120.400 0.070 0.000 2.248 55 K HA 0.607 4.941 4.320 0.022 0.000 0.281 55 K C -0.808 175.817 176.600 0.040 0.000 1.054 55 K CA -0.270 56.056 56.287 0.065 0.000 0.903 55 K CB 1.477 34.014 32.500 0.061 0.000 1.077 55 K HN 0.731 nan 8.250 nan 0.000 0.474 56 V N 1.511 121.453 119.914 0.047 0.000 3.182 56 V HA 0.697 4.830 4.120 0.022 0.000 0.311 56 V C -0.741 175.372 176.094 0.031 0.000 1.221 56 V CA -1.157 61.156 62.300 0.021 0.000 1.060 56 V CB 1.738 33.580 31.823 0.032 0.000 1.164 56 V HN 0.736 nan 8.190 nan 0.000 0.466 57 R N 0.883 121.386 120.500 0.004 0.000 2.534 57 R HA 0.500 4.853 4.340 0.022 0.000 0.301 57 R C -0.907 175.517 176.300 0.206 0.000 0.961 57 R CA -0.507 55.614 56.100 0.035 0.000 0.871 57 R CB 2.072 32.113 30.300 -0.433 0.000 1.170 57 R HN 0.868 nan 8.270 nan 0.000 0.446 58 Q N 2.658 122.597 119.800 0.232 0.000 2.267 58 Q HA 0.218 4.571 4.340 0.022 0.000 0.255 58 Q C -1.413 174.682 176.000 0.158 0.000 0.923 58 Q CA -0.267 55.661 55.803 0.208 0.000 0.925 58 Q CB 0.778 29.599 28.738 0.138 0.000 1.195 58 Q HN 0.522 nan 8.270 nan 0.000 0.417 59 Y N 2.505 122.866 120.300 0.101 0.000 2.332 59 Y HA 0.255 4.817 4.550 0.020 0.000 0.326 59 Y C -0.864 175.076 175.900 0.067 0.000 0.978 59 Y CA -0.967 57.193 58.100 0.099 0.000 1.205 59 Y CB 1.590 40.089 38.460 0.065 0.000 1.131 59 Y HN 0.660 nan 8.280 nan 0.000 0.462 60 D N 1.187 121.679 120.400 0.153 0.000 2.340 60 D HA 0.302 4.955 4.640 0.022 0.000 0.251 60 D C -0.508 175.854 176.300 0.103 0.000 1.080 60 D CA -0.523 53.541 54.000 0.107 0.000 0.971 60 D CB 0.524 41.362 40.800 0.064 0.000 1.137 60 D HN 0.436 nan 8.370 nan 0.000 0.475 61 Q N -0.330 119.515 119.800 0.076 0.000 2.423 61 Q HA -0.180 4.173 4.340 0.022 0.000 0.332 61 Q C -0.769 175.274 176.000 0.073 0.000 1.355 61 Q CA 0.291 56.132 55.803 0.064 0.000 0.947 61 Q CB -0.824 27.945 28.738 0.051 0.000 1.189 61 Q HN 0.355 nan 8.270 nan 0.000 0.418 62 I N 0.955 121.572 120.570 0.079 0.000 2.396 62 I HA 0.224 4.407 4.170 0.022 0.000 0.292 62 I C 0.384 176.526 176.117 0.042 0.000 0.999 62 I CA -0.805 60.536 61.300 0.069 0.000 1.310 62 I CB 1.125 39.164 38.000 0.065 0.000 1.404 62 I HN 0.229 nan 8.210 nan 0.000 0.496 63 L N 7.969 129.212 121.223 0.033 0.000 2.371 63 L HA 0.519 4.872 4.340 0.022 0.000 0.272 63 L C -0.568 176.311 176.870 0.016 0.000 1.124 63 L CA 0.346 55.201 54.840 0.025 0.000 0.816 63 L CB 0.811 42.884 42.059 0.022 0.000 1.129 63 L HN 0.530 nan 8.230 nan 0.000 0.448 64 I N 3.396 123.977 120.570 0.018 0.000 2.752 64 I HA 0.381 4.564 4.170 0.022 0.000 0.295 64 I C -1.390 174.740 176.117 0.023 0.000 1.219 64 I CA -0.506 60.803 61.300 0.014 0.000 1.030 64 I CB 2.035 40.041 38.000 0.009 0.000 1.259 64 I HN 0.761 nan 8.210 nan 0.000 0.423 65 E N 7.469 127.681 120.200 0.021 0.000 2.145 65 E HA 0.502 4.866 4.350 0.022 0.000 0.262 65 E C -1.485 175.139 176.600 0.040 0.000 0.883 65 E CA -0.492 55.928 56.400 0.033 0.000 0.748 65 E CB 1.171 30.883 29.700 0.020 0.000 1.140 65 E HN 0.478 nan 8.360 nan 0.000 0.417 66 I N 4.490 125.100 120.570 0.066 0.000 2.328 66 I HA 0.177 4.361 4.170 0.022 0.000 0.287 66 I C 0.015 176.207 176.117 0.125 0.000 1.012 66 I CA -0.820 60.520 61.300 0.067 0.000 1.195 66 I CB 1.214 39.238 38.000 0.041 0.000 1.350 66 I HN 0.740 nan 8.210 nan 0.000 0.464 67 C N 5.615 124.973 119.300 0.097 0.000 4.114 67 C HA -0.182 4.291 4.460 0.022 0.000 0.300 67 C C 1.677 176.749 174.990 0.137 0.000 1.423 67 C CA 0.805 59.899 59.018 0.126 0.000 2.034 67 C CB -2.497 25.339 27.740 0.160 0.000 1.299 67 C HN 1.292 nan 8.230 nan 0.000 0.727 68 G N -1.376 107.457 108.800 0.056 0.000 2.253 68 G HA2 -0.246 3.728 3.960 0.022 0.000 0.251 68 G HA3 -0.246 3.728 3.960 0.022 0.000 0.251 68 G C -0.073 174.770 174.900 -0.096 0.000 0.998 68 G CA 0.491 45.566 45.100 -0.042 0.000 0.621 68 G HN 0.857 nan 8.290 nan 0.000 0.524 69 H N 1.830 120.903 119.070 0.004 0.000 2.723 69 H HA 0.323 4.893 4.556 0.023 0.000 0.294 69 H C 0.448 175.778 175.328 0.005 0.000 1.079 69 H CA -0.036 56.015 56.048 0.005 0.000 1.411 69 H CB 0.715 30.480 29.762 0.005 0.000 1.439 69 H HN 0.303 nan 8.280 nan 0.000 0.474 70 K N 1.825 122.279 120.400 0.090 0.000 2.154 70 K HA 0.620 4.953 4.320 0.022 0.000 0.264 70 K C -0.305 176.333 176.600 0.064 0.000 1.008 70 K CA -0.511 55.812 56.287 0.059 0.000 0.937 70 K CB 1.389 33.908 32.500 0.032 0.000 1.002 70 K HN 0.648 nan 8.250 nan 0.000 0.469 71 A N 2.455 125.303 122.820 0.046 0.000 2.604 71 A HA 0.631 4.965 4.320 0.022 0.000 0.295 71 A C -1.353 176.250 177.584 0.032 0.000 1.067 71 A CA -0.778 51.282 52.037 0.039 0.000 0.683 71 A CB 1.141 20.163 19.000 0.036 0.000 1.281 71 A HN 0.625 nan 8.150 nan 0.000 0.407 72 I N 0.939 121.527 120.570 0.030 0.000 2.533 72 I HA 0.711 4.895 4.170 0.022 0.000 0.290 72 I C 0.456 176.593 176.117 0.033 0.000 1.056 72 I CA -0.239 61.080 61.300 0.032 0.000 1.057 72 I CB 2.314 40.333 38.000 0.031 0.000 1.240 72 I HN 1.087 nan 8.210 nan 0.000 0.423 73 G N 3.049 111.872 108.800 0.039 0.000 2.430 73 G HA2 0.300 4.273 3.960 0.022 0.000 0.300 73 G HA3 0.300 4.273 3.960 0.022 0.000 0.300 73 G C -1.241 173.691 174.900 0.055 0.000 1.330 73 G CA -0.557 44.568 45.100 0.041 0.000 0.813 73 G HN 0.347 nan 8.290 nan 0.000 0.487 74 T N 0.160 114.748 114.554 0.058 0.000 2.916 74 T HA 0.488 4.851 4.350 0.022 0.000 0.303 74 T C -0.022 174.721 174.700 0.072 0.000 1.025 74 T CA 0.119 62.266 62.100 0.077 0.000 1.142 74 T CB 1.201 70.111 68.868 0.069 0.000 0.947 74 T HN 0.628 nan 8.240 nan 0.000 0.544 75 V N 4.260 124.232 119.914 0.097 0.000 2.789 75 V HA 0.488 4.622 4.120 0.022 0.000 0.311 75 V C -0.393 175.756 176.094 0.091 0.000 1.073 75 V CA -0.962 61.374 62.300 0.059 0.000 0.921 75 V CB 1.979 33.810 31.823 0.013 0.000 1.009 75 V HN 0.701 nan 8.190 nan 0.000 0.426 76 L N 4.051 125.306 121.223 0.053 0.000 2.329 76 L HA 0.745 5.099 4.340 0.022 0.000 0.279 76 L C -0.863 176.011 176.870 0.006 0.000 1.014 76 L CA -0.878 54.002 54.840 0.065 0.000 0.814 76 L CB 1.969 44.062 42.059 0.056 0.000 1.257 76 L HN 0.342 nan 8.230 nan 0.000 0.424 77 V N 1.711 121.625 119.914 -0.001 0.000 2.487 77 V HA 0.945 5.078 4.120 0.022 0.000 0.298 77 V C 0.315 176.367 176.094 -0.070 0.000 1.028 77 V CA -0.272 61.981 62.300 -0.078 0.000 0.860 77 V CB 1.302 33.016 31.823 -0.181 0.000 0.991 77 V HN 1.011 nan 8.190 nan 0.000 0.427 78 G N 4.491 113.253 108.800 -0.063 0.000 2.428 78 G HA2 0.458 4.432 3.960 0.022 0.000 0.304 78 G HA3 0.458 4.432 3.960 0.022 0.000 0.304 78 G C -2.940 171.936 174.900 -0.041 0.000 1.303 78 G CA -0.475 44.594 45.100 -0.050 0.000 0.825 78 G HN 0.397 nan 8.290 nan 0.000 0.484 79 P HA 0.105 nan 4.420 nan 0.000 0.277 79 P C 0.437 177.724 177.300 -0.021 0.000 1.617 79 P CA 0.547 63.633 63.100 -0.023 0.000 0.829 79 P CB -0.514 31.178 31.700 -0.014 0.000 1.774 80 T N 0.939 115.478 114.554 -0.025 0.000 2.897 80 T HA 0.268 4.631 4.350 0.022 0.000 0.294 80 T C -1.381 173.303 174.700 -0.026 0.000 1.004 80 T CA -1.656 60.429 62.100 -0.025 0.000 1.106 80 T CB 0.774 69.627 68.868 -0.025 0.000 0.949 80 T HN -0.037 nan 8.240 nan 0.000 0.520 81 P HA 0.128 nan 4.420 nan 0.000 0.219 81 P C -0.025 177.261 177.300 -0.023 0.000 1.150 81 P CA 0.271 63.357 63.100 -0.023 0.000 0.814 81 P CB 0.224 31.910 31.700 -0.023 0.000 0.787 82 V N -0.393 119.507 119.914 -0.024 0.000 2.962 82 V HA 0.375 4.508 4.120 0.022 0.000 0.313 82 V C -1.225 174.854 176.094 -0.024 0.000 1.099 82 V CA -1.226 61.061 62.300 -0.023 0.000 0.971 82 V CB 2.105 33.915 31.823 -0.021 0.000 1.028 82 V HN -0.165 nan 8.190 nan 0.000 0.430 83 N N 4.809 123.495 118.700 -0.024 0.000 2.475 83 N HA 0.380 5.133 4.740 0.022 0.000 0.267 83 N C -0.785 174.712 175.510 -0.022 0.000 1.169 83 N CA 0.332 53.367 53.050 -0.026 0.000 0.947 83 N CB 1.087 39.559 38.487 -0.026 0.000 1.061 83 N HN 0.549 nan 8.380 nan 0.000 0.466 84 I N 3.221 123.778 120.570 -0.020 0.000 2.406 84 I HA 0.281 4.465 4.170 0.022 0.000 0.290 84 I C -0.175 175.934 176.117 -0.014 0.000 0.999 84 I CA -0.702 60.587 61.300 -0.018 0.000 1.124 84 I CB 1.647 39.637 38.000 -0.018 0.000 1.289 84 I HN 0.183 nan 8.210 nan 0.000 0.441 85 I N 5.672 126.234 120.570 -0.014 0.000 2.297 85 I HA 0.352 4.535 4.170 0.022 0.000 0.291 85 I C 0.900 177.011 176.117 -0.010 0.000 1.033 85 I CA 0.009 61.303 61.300 -0.011 0.000 1.253 85 I CB 0.485 38.478 38.000 -0.012 0.000 1.396 85 I HN 0.616 nan 8.210 nan 0.000 0.476 86 G N 5.744 114.541 108.800 -0.005 0.000 2.543 86 G HA2 0.320 4.293 3.960 0.022 0.000 0.290 86 G HA3 0.320 4.293 3.960 0.022 0.000 0.290 86 G C 0.873 175.771 174.900 -0.003 0.000 1.310 86 G CA -0.506 44.592 45.100 -0.003 0.000 1.025 86 G HN 0.580 nan 8.290 nan 0.000 0.502 87 R N 0.141 120.641 120.500 -0.001 0.000 2.193 87 R HA -0.111 4.242 4.340 0.022 0.000 0.229 87 R C 2.397 178.698 176.300 0.002 0.000 1.110 87 R CA 1.261 57.361 56.100 -0.001 0.000 0.988 87 R CB -0.127 30.174 30.300 0.002 0.000 0.871 87 R HN 0.708 nan 8.270 nan 0.000 0.458 88 N N 1.166 119.871 118.700 0.007 0.000 2.166 88 N HA -0.192 4.561 4.740 0.022 0.000 0.186 88 N C 1.598 177.114 175.510 0.010 0.000 1.019 88 N CA 1.405 54.462 53.050 0.012 0.000 0.856 88 N CB -0.257 38.241 38.487 0.018 0.000 0.993 88 N HN 0.281 nan 8.380 nan 0.000 0.426 89 L N 0.045 121.272 121.223 0.006 0.000 2.298 89 L HA 0.181 4.535 4.340 0.022 0.000 0.209 89 L C 2.512 179.378 176.870 -0.008 0.000 1.084 89 L CA 0.092 54.934 54.840 0.004 0.000 0.816 89 L CB -0.205 41.857 42.059 0.005 0.000 0.967 89 L HN 0.012 nan 8.230 nan 0.000 0.460 90 L N 0.128 121.343 121.223 -0.013 0.000 2.131 90 L HA -0.168 4.185 4.340 0.022 0.000 0.210 90 L C 2.831 179.685 176.870 -0.027 0.000 1.092 90 L CA 1.860 56.685 54.840 -0.026 0.000 0.759 90 L CB -0.953 41.092 42.059 -0.023 0.000 0.903 90 L HN 0.454 nan 8.230 nan 0.000 0.435 91 T N -3.496 111.050 114.554 -0.013 0.000 2.821 91 T HA -0.222 4.141 4.350 0.022 0.000 0.267 91 T C 1.751 176.445 174.700 -0.010 0.000 1.046 91 T CA 0.915 63.009 62.100 -0.010 0.000 1.139 91 T CB -0.269 68.598 68.868 -0.001 0.000 0.871 91 T HN 0.360 nan 8.240 nan 0.000 0.454 92 Q N 0.941 120.738 119.800 -0.005 0.000 2.291 92 Q HA 0.114 4.468 4.340 0.022 0.000 0.205 92 Q C 2.063 178.063 176.000 -0.001 0.000 0.970 92 Q CA 1.131 56.936 55.803 0.003 0.000 0.876 92 Q CB -0.396 28.350 28.738 0.013 0.000 0.935 92 Q HN 0.858 nan 8.270 nan 0.000 0.455 93 I N -4.202 116.346 120.570 -0.037 0.000 3.891 93 I HA 0.418 4.601 4.170 0.022 0.000 0.331 93 I C 0.601 176.631 176.117 -0.144 0.000 1.406 93 I CA 0.045 61.286 61.300 -0.099 0.000 1.139 93 I CB -0.065 37.823 38.000 -0.187 0.000 1.056 93 I HN 0.058 nan 8.210 nan 0.000 0.399 94 G N 1.808 110.569 108.800 -0.065 0.000 2.323 94 G HA2 -0.322 3.652 3.960 0.022 0.000 0.292 94 G HA3 -0.322 3.652 3.960 0.022 0.000 0.292 94 G C 0.125 174.986 174.900 -0.065 0.000 1.040 94 G CA 0.245 45.316 45.100 -0.049 0.000 0.942 94 G HN 0.649 nan 8.290 nan 0.000 0.506 95 C N 1.768 121.027 119.300 -0.069 0.000 2.415 95 C HA 0.849 5.323 4.460 0.022 0.000 0.369 95 C C 1.157 176.130 174.990 -0.029 0.000 1.279 95 C CA 0.508 59.489 59.018 -0.060 0.000 1.886 95 C CB -0.252 27.448 27.740 -0.067 0.000 2.468 95 C HN 1.025 nan 8.230 nan 0.000 0.553 96 T N 4.614 119.158 114.554 -0.017 0.000 2.930 96 T HA 0.654 5.017 4.350 0.022 0.000 0.290 96 T C -0.713 173.998 174.700 0.019 0.000 1.052 96 T CA -0.796 61.306 62.100 0.002 0.000 1.017 96 T CB 1.100 69.969 68.868 0.002 0.000 1.137 96 T HN 0.637 nan 8.240 nan 0.000 0.511 97 L N 1.554 122.804 121.223 0.046 0.000 2.331 97 L HA 0.608 4.962 4.340 0.022 0.000 0.275 97 L C -0.092 176.856 176.870 0.129 0.000 1.022 97 L CA -0.965 53.928 54.840 0.088 0.000 0.812 97 L CB 1.394 43.524 42.059 0.118 0.000 1.257 97 L HN 0.724 nan 8.230 nan 0.000 0.435 98 N N 2.789 121.596 118.700 0.178 0.000 2.287 98 N HA 0.663 5.416 4.740 0.022 0.000 0.289 98 N C -1.355 174.341 175.510 0.310 0.000 1.066 98 N CA -0.271 52.870 53.050 0.152 0.000 0.841 98 N CB 2.997 41.519 38.487 0.059 0.000 1.599 98 N HN 0.454 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.940 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.541 4.527 0.023 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574