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 1eth_1_B DATA FIRST_RESID 4 DATA SEQUENCE PRGIIINLDE GELcLNSAQc KSNccQHDTI LSLSRcALKA RENSEcSAFT DATA SEQUENCE LYGVYYKcPc ERGLTcEGDK SLVGSITNTN FGIcHNV 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.274 177.300 -0.044 0.000 1.155 4 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 4 P CB 0.000 31.670 31.700 -0.050 0.000 0.726 5 R N 1.013 121.495 120.500 -0.030 0.000 2.784 5 R HA -0.012 nan 4.340 nan 0.000 0.266 5 R C -0.145 176.143 176.300 -0.021 0.000 1.044 5 R CA 0.888 56.974 56.100 -0.024 0.000 1.151 5 R CB 0.555 30.845 30.300 -0.017 0.000 1.037 5 R HN 0.295 8.549 8.270 -0.025 0.000 0.478 6 G N 0.032 108.822 108.800 -0.017 0.000 2.892 6 G HA2 0.009 nan 3.960 nan 0.000 0.184 6 G HA3 0.009 nan 3.960 nan 0.000 0.184 6 G C -0.625 174.271 174.900 -0.007 0.000 1.238 6 G CA 0.060 45.153 45.100 -0.012 0.000 0.722 6 G HN -0.071 8.209 8.290 -0.016 0.000 0.777 7 I N -0.358 120.209 120.570 -0.006 0.000 5.742 7 I HA -0.416 nan 4.170 nan 0.000 0.228 7 I C -0.942 175.175 176.117 -0.000 0.000 1.807 7 I CA 0.981 62.280 61.300 -0.003 0.000 1.937 7 I CB -0.056 37.942 38.000 -0.004 0.000 3.356 7 I HN -0.396 8.010 8.210 -0.007 -0.200 0.226 8 I N -2.561 118.009 120.570 0.001 0.000 3.074 8 I HA 0.203 nan 4.170 nan 0.000 0.310 8 I C -1.978 174.142 176.117 0.005 0.000 1.153 8 I CA -1.810 59.492 61.300 0.003 0.000 0.993 8 I CB 3.798 41.799 38.000 0.002 0.000 1.237 8 I HN -0.665 7.589 8.210 0.000 -0.044 0.443 9 I N 2.109 122.682 120.570 0.006 0.000 2.562 9 I HA 0.213 nan 4.170 nan 0.000 0.301 9 I C -0.777 175.345 176.117 0.009 0.000 1.003 9 I CA -1.499 59.807 61.300 0.009 0.000 1.127 9 I CB 1.423 39.428 38.000 0.010 0.000 1.304 9 I HN -0.136 8.077 8.210 0.005 0.000 0.446 10 N N 4.039 122.746 118.700 0.011 0.000 2.806 10 N HA -0.435 nan 4.740 nan 0.000 0.248 10 N C -1.690 173.826 175.510 0.009 0.000 1.081 10 N CA 1.038 54.094 53.050 0.011 0.000 0.680 10 N CB -1.504 36.988 38.487 0.008 0.000 0.941 10 N HN 0.254 8.643 8.380 0.014 0.000 0.554 11 L N -2.463 118.766 121.223 0.010 0.000 2.371 11 L HA 0.057 nan 4.340 nan 0.000 0.272 11 L C 0.257 177.132 176.870 0.008 0.000 1.124 11 L CA -0.587 54.257 54.840 0.008 0.000 0.816 11 L CB 1.037 43.101 42.059 0.008 0.000 1.129 11 L HN -0.290 7.835 8.230 0.013 0.113 0.448 12 D N 3.746 124.150 120.400 0.006 0.000 2.363 12 D HA -0.131 nan 4.640 nan 0.000 0.240 12 D C -0.363 175.940 176.300 0.006 0.000 1.236 12 D CA 1.486 55.489 54.000 0.005 0.000 0.927 12 D CB 0.751 41.553 40.800 0.003 0.000 1.150 12 D HN -0.139 8.395 8.370 0.005 -0.161 0.458 13 E N -0.583 119.620 120.200 0.005 0.000 2.415 13 E HA -0.253 nan 4.350 nan 0.000 0.262 13 E C 0.720 177.323 176.600 0.005 0.000 1.038 13 E CA 1.418 57.821 56.400 0.005 0.000 0.921 13 E CB -0.254 29.447 29.700 0.002 0.000 0.950 13 E HN 0.187 8.549 8.360 0.003 0.000 0.438 14 G N 4.635 113.439 108.800 0.006 0.000 2.328 14 G HA2 -0.380 nan 3.960 nan 0.000 0.256 14 G HA3 -0.380 nan 3.960 nan 0.000 0.256 14 G C -0.278 174.624 174.900 0.004 0.000 1.014 14 G CA 0.339 45.442 45.100 0.005 0.000 0.620 14 G HN 0.575 8.870 8.290 0.008 0.000 0.530 15 E N -0.089 120.113 120.200 0.003 0.000 2.416 15 E HA -0.047 nan 4.350 nan 0.000 0.254 15 E C -0.932 175.667 176.600 -0.001 0.000 1.241 15 E CA -0.078 56.323 56.400 0.001 0.000 0.969 15 E CB 1.014 30.715 29.700 0.002 0.000 0.999 15 E HN -0.605 7.656 8.360 0.004 0.102 0.481 16 L N -0.515 120.705 121.223 -0.005 0.000 2.312 16 L HA 0.345 nan 4.340 nan 0.000 0.281 16 L C -0.639 176.222 176.870 -0.015 0.000 1.070 16 L CA -0.735 54.098 54.840 -0.013 0.000 0.805 16 L CB 0.957 43.007 42.059 -0.015 0.000 1.174 16 L HN 0.068 8.295 8.230 -0.004 0.000 0.434 17 c N 2.932 121.516 118.600 -0.027 0.000 2.880 17 c HA 0.302 nan 4.570 nan 0.000 0.320 17 c C -1.592 172.466 174.090 -0.054 0.000 1.176 17 c CA -2.359 53.954 56.329 -0.026 0.000 1.390 17 c CB 2.584 45.090 42.510 -0.006 0.000 1.846 17 c HN 0.906 9.113 8.230 -0.039 0.000 0.478 18 L N -0.238 120.958 121.223 -0.045 0.000 2.418 18 L HA 0.101 nan 4.340 nan 0.000 0.218 18 L C -0.067 176.771 176.870 -0.054 0.000 1.125 18 L CA 0.040 54.843 54.840 -0.062 0.000 0.835 18 L CB -0.682 41.353 42.059 -0.041 0.000 0.953 18 L HN 0.370 8.582 8.230 -0.030 0.000 0.454 19 N N -3.869 114.818 118.700 -0.021 0.000 2.928 19 N HA -0.011 nan 4.740 nan 0.000 0.247 19 N C -0.015 175.524 175.510 0.049 0.000 1.141 19 N CA 0.352 53.407 53.050 0.008 0.000 0.977 19 N CB 1.790 40.283 38.487 0.011 0.000 1.663 19 N HN -0.894 7.411 8.380 -0.015 0.066 0.509 20 S N 5.280 121.039 115.700 0.098 0.000 2.465 20 S HA -0.283 nan 4.470 nan 0.000 0.241 20 S C 0.349 175.015 174.600 0.111 0.000 1.000 20 S CA 2.955 61.244 58.200 0.149 0.000 0.964 20 S CB -0.138 63.235 63.200 0.288 0.000 0.763 20 S HN 0.541 8.907 8.310 0.094 0.000 0.512 21 A N 0.657 123.530 122.820 0.088 0.000 2.066 21 A HA -0.105 nan 4.320 nan 0.000 0.218 21 A C 1.009 178.622 177.584 0.048 0.000 1.157 21 A CA 1.999 54.078 52.037 0.069 0.000 0.670 21 A CB -0.054 18.982 19.000 0.059 0.000 0.804 21 A HN -0.300 8.135 8.150 0.079 -0.238 0.453 22 Q N -3.128 116.697 119.800 0.042 0.000 2.089 22 Q HA -0.037 nan 4.340 nan 0.000 0.195 22 Q C 0.903 176.920 176.000 0.027 0.000 0.963 22 Q CA 1.668 57.488 55.803 0.028 0.000 0.834 22 Q CB 0.916 29.665 28.738 0.019 0.000 0.906 22 Q HN -0.472 7.904 8.270 0.046 -0.080 0.452 23 c N -0.202 118.419 118.600 0.035 0.000 2.634 23 c HA -0.194 nan 4.570 nan 0.000 0.417 23 c C 1.853 175.959 174.090 0.027 0.000 1.334 23 c CA 1.243 57.590 56.329 0.031 0.000 1.829 23 c CB -0.711 41.823 42.510 0.040 0.000 2.665 23 c HN -0.217 8.039 8.230 0.044 0.000 0.614 24 K N 5.982 126.393 120.400 0.018 0.000 2.057 24 K HA -0.366 nan 4.320 nan 0.000 0.207 24 K C 1.176 177.784 176.600 0.014 0.000 1.049 24 K CA 3.424 59.720 56.287 0.014 0.000 0.931 24 K CB -0.195 32.310 32.500 0.009 0.000 0.714 24 K HN 0.625 8.884 8.250 0.016 0.000 0.440 25 S N -3.591 112.117 115.700 0.012 0.000 2.442 25 S HA -0.212 nan 4.470 nan 0.000 0.236 25 S C 0.349 174.957 174.600 0.013 0.000 1.007 25 S CA 1.177 59.380 58.200 0.006 0.000 0.965 25 S CB 0.449 63.649 63.200 0.001 0.000 0.773 25 S HN -0.049 8.269 8.310 0.013 0.000 0.504 26 N N -0.243 118.477 118.700 0.033 0.000 2.735 26 N HA -0.347 nan 4.740 nan 0.000 0.248 26 N C -1.637 173.915 175.510 0.070 0.000 1.083 26 N CA 0.979 54.066 53.050 0.062 0.000 0.703 26 N CB -0.636 37.883 38.487 0.054 0.000 1.005 26 N HN -0.360 7.820 8.380 0.033 0.220 0.550 27 c N -0.660 117.971 118.600 0.052 0.000 2.442 27 c HA 0.262 nan 4.570 nan 0.000 0.335 27 c C -2.076 172.082 174.090 0.113 0.000 1.134 27 c CA -0.993 55.366 56.329 0.051 0.000 1.344 27 c CB 2.140 44.594 42.510 -0.093 0.000 1.956 27 c HN -0.245 7.966 8.230 0.038 0.042 0.438 28 c N 10.140 128.869 118.600 0.214 0.000 2.146 28 c HA 0.450 nan 4.570 nan 0.000 0.338 28 c C -1.417 172.781 174.090 0.180 0.000 1.074 28 c CA -1.496 54.919 56.329 0.143 0.000 1.527 28 c CB -0.791 41.777 42.510 0.096 0.000 1.915 28 c HN 0.724 9.165 8.230 0.352 0.000 0.453 29 Q N 8.617 128.501 119.800 0.141 0.000 2.212 29 Q HA 0.668 nan 4.340 nan 0.000 0.238 29 Q C -2.156 173.951 176.000 0.178 0.000 0.955 29 Q CA -0.959 54.940 55.803 0.159 0.000 0.906 29 Q CB 3.065 31.855 28.738 0.088 0.000 1.215 29 Q HN -0.110 8.217 8.270 0.094 0.000 0.478 30 H N -1.892 117.132 119.070 -0.078 0.000 3.140 30 H HA 0.207 nan 4.556 nan 0.000 0.336 30 H C -1.922 173.351 175.328 -0.092 0.000 1.142 30 H CA -0.683 55.312 56.048 -0.089 0.000 1.308 30 H CB 2.461 32.157 29.762 -0.109 0.000 1.970 30 H HN 0.443 8.762 8.280 0.065 0.000 0.521 31 D N 2.322 122.667 120.400 -0.092 0.000 2.219 31 D HA -0.122 nan 4.640 nan 0.000 0.205 31 D C -0.468 175.825 176.300 -0.012 0.000 0.970 31 D CA 1.874 55.843 54.000 -0.052 0.000 0.851 31 D CB 0.549 41.349 40.800 -0.000 0.000 0.943 31 D HN 0.560 8.938 8.370 0.013 0.000 0.488 32 T N -6.681 107.813 114.554 -0.100 0.000 2.669 32 T HA 0.188 nan 4.350 nan 0.000 0.283 32 T C 0.013 174.678 174.700 -0.059 0.000 1.019 32 T CA -1.934 60.196 62.100 0.051 0.000 1.039 32 T CB 2.761 71.668 68.868 0.066 0.000 1.374 32 T HN -0.777 7.386 8.240 -0.128 0.000 0.523 33 I N -1.167 119.505 120.570 0.171 0.000 2.617 33 I HA -0.071 nan 4.170 nan 0.000 0.256 33 I C 0.248 176.477 176.117 0.187 0.000 1.167 33 I CA 1.483 62.904 61.300 0.201 0.000 1.469 33 I CB 0.389 38.492 38.000 0.171 0.000 1.098 33 I HN 0.241 8.561 8.210 0.184 0.000 0.436 34 L N -1.434 119.865 121.223 0.126 0.000 2.513 34 L HA -0.033 nan 4.340 nan 0.000 0.222 34 L C 0.335 177.269 176.870 0.107 0.000 1.096 34 L CA -0.082 54.816 54.840 0.096 0.000 0.857 34 L CB 0.517 42.611 42.059 0.057 0.000 1.026 34 L HN -0.526 7.735 8.230 0.103 0.030 0.469 35 S N 0.149 115.940 115.700 0.152 0.000 2.617 35 S HA -0.049 nan 4.470 nan 0.000 0.255 35 S C -0.672 174.037 174.600 0.183 0.000 1.318 35 S CA 0.615 58.908 58.200 0.155 0.000 0.978 35 S CB 0.706 63.986 63.200 0.135 0.000 0.961 35 S HN -0.613 7.781 8.310 0.139 0.000 0.582 36 L N -0.270 121.008 121.223 0.091 0.000 2.334 36 L HA 0.159 nan 4.340 nan 0.000 0.276 36 L C -0.991 175.851 176.870 -0.047 0.000 1.014 36 L CA -0.572 54.255 54.840 -0.021 0.000 0.815 36 L CB 1.978 44.025 42.059 -0.021 0.000 1.268 36 L HN 0.079 8.361 8.230 0.088 0.000 0.428 37 S N 2.956 118.538 115.700 -0.197 0.000 2.422 37 S HA 0.053 nan 4.470 nan 0.000 0.283 37 S C -1.115 173.454 174.600 -0.053 0.000 1.163 37 S CA 0.775 58.877 58.200 -0.162 0.000 1.054 37 S CB 0.082 63.109 63.200 -0.288 0.000 0.967 37 S HN 0.312 8.464 8.310 -0.264 0.000 0.499 38 R N 4.910 125.411 120.500 0.001 0.000 2.494 38 R HA 0.596 nan 4.340 nan 0.000 0.305 38 R C -0.173 176.141 176.300 0.023 0.000 0.959 38 R CA -1.475 54.629 56.100 0.008 0.000 0.864 38 R CB 3.099 33.406 30.300 0.012 0.000 1.159 38 R HN -0.080 8.210 8.270 0.033 0.000 0.446 39 c N 4.100 122.712 118.600 0.019 0.000 2.348 39 c HA -0.153 nan 4.570 nan 0.000 0.391 39 c C -0.691 173.411 174.090 0.020 0.000 1.463 39 c CA 2.262 58.605 56.329 0.025 0.000 1.550 39 c CB -1.955 40.565 42.510 0.018 0.000 2.539 39 c HN 0.187 8.424 8.230 0.012 0.000 0.588 40 A N 4.030 126.861 122.820 0.019 0.000 2.552 40 A HA 0.602 nan 4.320 nan 0.000 0.288 40 A C -2.839 174.740 177.584 -0.007 0.000 1.193 40 A CA -1.164 50.876 52.037 0.006 0.000 0.713 40 A CB 3.276 22.281 19.000 0.007 0.000 1.305 40 A HN 0.714 8.878 8.150 0.024 0.000 0.424 41 L N -1.652 119.561 121.223 -0.017 0.000 2.322 41 L HA 0.159 nan 4.340 nan 0.000 0.279 41 L C -0.497 176.347 176.870 -0.043 0.000 1.036 41 L CA -0.977 53.848 54.840 -0.024 0.000 0.807 41 L CB 1.140 43.187 42.059 -0.020 0.000 1.226 41 L HN 0.188 8.408 8.230 -0.018 0.000 0.433 42 K N 1.691 122.061 120.400 -0.049 0.000 2.524 42 K HA -0.215 nan 4.320 nan 0.000 0.279 42 K C -0.345 176.219 176.600 -0.059 0.000 0.993 42 K CA 0.793 57.039 56.287 -0.069 0.000 1.030 42 K CB 0.103 32.569 32.500 -0.057 0.000 0.891 42 K HN 0.046 8.274 8.250 -0.038 0.000 0.488 43 A N 5.553 128.329 122.820 -0.072 0.000 2.386 43 A HA 0.291 nan 4.320 nan 0.000 0.246 43 A C -1.676 175.880 177.584 -0.047 0.000 1.089 43 A CA 0.175 52.176 52.037 -0.061 0.000 0.790 43 A CB 1.197 20.153 19.000 -0.073 0.000 1.042 43 A HN 0.513 8.607 8.150 -0.093 0.000 0.497 44 R N -1.406 119.070 120.500 -0.040 0.000 2.875 44 R HA 0.564 nan 4.340 nan 0.000 0.251 44 R C -0.594 175.690 176.300 -0.026 0.000 1.123 44 R CA -2.614 53.470 56.100 -0.027 0.000 1.064 44 R CB 2.030 32.318 30.300 -0.019 0.000 1.205 44 R HN 0.087 8.331 8.270 -0.044 0.000 0.503 45 E N 0.066 120.260 120.200 -0.010 0.000 2.558 45 E HA -0.356 nan 4.350 nan 0.000 0.255 45 E C -0.105 176.494 176.600 -0.003 0.000 0.968 45 E CA 1.866 58.268 56.400 0.004 0.000 0.939 45 E CB -0.075 29.642 29.700 0.028 0.000 0.921 45 E HN 0.273 8.630 8.360 -0.005 0.000 0.477 46 N N 3.770 122.455 118.700 -0.026 0.000 2.997 46 N HA -0.315 nan 4.740 nan 0.000 0.214 46 N C -1.414 174.062 175.510 -0.056 0.000 0.904 46 N CA 1.808 54.842 53.050 -0.026 0.000 1.021 46 N CB -0.070 38.432 38.487 0.025 0.000 1.040 46 N HN 0.187 8.424 8.380 -0.060 0.107 0.573 47 S N -0.092 115.569 115.700 -0.066 0.000 2.549 47 S HA 0.274 nan 4.470 nan 0.000 0.297 47 S C -0.142 174.403 174.600 -0.092 0.000 1.115 47 S CA -1.150 57.008 58.200 -0.068 0.000 1.059 47 S CB 1.548 64.716 63.200 -0.055 0.000 1.046 47 S HN -0.186 8.019 8.310 -0.064 0.066 0.506 48 E N 1.502 121.645 120.200 -0.096 0.000 2.492 48 E HA -0.006 nan 4.350 nan 0.000 0.266 48 E C -0.422 176.116 176.600 -0.105 0.000 1.047 48 E CA 2.148 58.480 56.400 -0.112 0.000 0.968 48 E CB 0.494 30.101 29.700 -0.154 0.000 0.960 48 E HN 0.336 8.644 8.360 -0.087 0.000 0.452 49 c N -1.990 116.565 118.600 -0.075 0.000 3.295 49 c HA 0.495 nan 4.570 nan 0.000 0.341 49 c C -1.445 172.712 174.090 0.111 0.000 1.418 49 c CA -2.533 53.781 56.329 -0.024 0.000 1.240 49 c CB 3.602 46.098 42.510 -0.024 0.000 1.562 49 c HN 0.513 8.709 8.230 -0.056 0.000 0.457 50 S N 0.135 115.945 115.700 0.183 0.000 2.542 50 S HA 0.621 nan 4.470 nan 0.000 0.293 50 S C -1.329 173.439 174.600 0.280 0.000 1.089 50 S CA -1.278 57.146 58.200 0.374 0.000 0.961 50 S CB 3.256 66.822 63.200 0.609 0.000 1.062 50 S HN 0.182 8.428 8.310 0.075 0.109 0.483 51 A N 3.222 126.200 122.820 0.263 0.000 2.332 51 A HA 0.142 nan 4.320 nan 0.000 0.258 51 A C -0.447 177.357 177.584 0.366 0.000 1.087 51 A CA -0.182 52.008 52.037 0.256 0.000 0.802 51 A CB 0.837 19.948 19.000 0.186 0.000 1.042 51 A HN -0.242 8.056 8.150 0.246 0.000 0.489 52 F N 0.727 120.804 119.950 0.211 0.000 2.439 52 F HA -0.272 nan 4.527 nan 0.000 0.417 52 F C -0.220 175.671 175.800 0.151 0.000 0.957 52 F CA 0.335 58.472 58.000 0.228 0.000 1.146 52 F CB 0.282 39.357 39.000 0.126 0.000 0.911 52 F HN -0.116 8.440 8.300 0.427 0.000 0.531 53 T N 7.417 121.693 114.554 -0.463 0.000 2.859 53 T HA 0.300 nan 4.350 nan 0.000 0.281 53 T C 0.884 174.924 174.700 -1.100 0.000 1.005 53 T CA -1.816 59.891 62.100 -0.655 0.000 1.025 53 T CB 1.690 70.308 68.868 -0.416 0.000 0.977 53 T HN -0.201 7.906 8.240 -0.222 0.000 0.458 54 L N 6.252 126.958 121.223 -0.862 0.000 2.156 54 L HA -0.024 nan 4.340 nan 0.000 0.208 54 L C 1.181 177.783 176.870 -0.447 0.000 1.095 54 L CA 2.434 56.873 54.840 -0.668 0.000 0.770 54 L CB 0.136 41.878 42.059 -0.527 0.000 0.914 54 L HN 0.563 8.362 8.230 -0.720 0.000 0.439 55 Y N -4.045 116.092 120.300 -0.272 0.000 2.446 55 Y HA -0.287 nan 4.550 nan 0.000 0.287 55 Y C 0.915 176.688 175.900 -0.211 0.000 1.159 55 Y CA 0.595 58.578 58.100 -0.194 0.000 1.297 55 Y CB -0.713 37.655 38.460 -0.154 0.000 0.974 55 Y HN -0.674 7.192 8.280 -0.689 0.000 0.557 56 G N -1.760 106.933 108.800 -0.178 0.000 2.153 56 G HA2 -0.307 nan 3.960 nan 0.000 0.252 56 G HA3 -0.307 nan 3.960 nan 0.000 0.252 56 G C -2.155 172.657 174.900 -0.146 0.000 0.994 56 G CA 0.179 45.196 45.100 -0.139 0.000 0.698 56 G HN -0.551 7.492 8.290 -0.318 0.056 0.521 57 V N -1.992 117.753 119.914 -0.283 0.000 2.852 57 V HA 0.286 nan 4.120 nan 0.000 0.300 57 V C -1.602 174.358 176.094 -0.224 0.000 1.205 57 V CA -0.773 61.440 62.300 -0.145 0.000 0.940 57 V CB 2.464 34.226 31.823 -0.103 0.000 1.047 57 V HN -0.757 7.176 8.190 -0.381 0.028 0.429 58 Y N 3.230 123.566 120.300 0.059 0.000 2.446 58 Y HA 0.339 nan 4.550 nan 0.000 0.338 58 Y C 0.036 175.892 175.900 -0.073 0.000 1.055 58 Y CA -1.978 56.166 58.100 0.072 0.000 1.101 58 Y CB 2.950 41.478 38.460 0.112 0.000 1.221 58 Y HN 0.557 9.019 8.280 0.304 0.000 0.460 59 Y N 0.753 121.221 120.300 0.280 0.000 2.475 59 Y HA -0.131 nan 4.550 nan 0.000 0.289 59 Y C -0.010 175.883 175.900 -0.012 0.000 1.121 59 Y CA 2.716 60.875 58.100 0.099 0.000 1.257 59 Y CB 0.825 39.403 38.460 0.197 0.000 1.026 59 Y HN 0.605 9.279 8.280 0.657 0.000 0.555 60 K N -3.675 116.836 120.400 0.185 0.000 2.550 60 K HA 0.097 nan 4.320 nan 0.000 0.252 60 K C -1.647 174.968 176.600 0.025 0.000 0.943 60 K CA -1.294 54.980 56.287 -0.021 0.000 0.806 60 K CB 3.467 35.812 32.500 -0.259 0.000 1.289 60 K HN -0.728 7.737 8.250 0.410 0.031 0.435 61 c N 2.987 121.526 118.600 -0.103 0.000 2.649 61 c HA 0.267 nan 4.570 nan 0.000 0.377 61 c C -0.420 173.485 174.090 -0.309 0.000 1.321 61 c CA -1.962 54.181 56.329 -0.310 0.000 2.368 61 c CB -0.569 41.809 42.510 -0.220 0.000 2.597 61 c HN 0.669 8.847 8.230 -0.088 0.000 0.678 62 P HA -0.068 nan 4.420 nan 0.000 0.269 62 P C -0.990 176.234 177.300 -0.127 0.000 1.217 62 P CA -0.054 62.916 63.100 -0.217 0.000 0.783 62 P CB 0.489 32.062 31.700 -0.213 0.000 0.898 63 c N -0.410 118.153 118.600 -0.061 0.000 2.500 63 c HA 0.302 nan 4.570 nan 0.000 0.367 63 c C 0.555 174.624 174.090 -0.035 0.000 1.283 63 c CA -0.834 55.468 56.329 -0.046 0.000 2.456 63 c CB 0.543 43.037 42.510 -0.026 0.000 2.457 63 c HN 0.271 8.480 8.230 -0.035 0.000 0.632 64 E N 1.527 121.710 120.200 -0.028 0.000 2.428 64 E HA -0.030 nan 4.350 nan 0.000 0.257 64 E C 0.241 176.834 176.600 -0.010 0.000 1.197 64 E CA -0.049 56.340 56.400 -0.019 0.000 0.974 64 E CB 0.393 30.084 29.700 -0.015 0.000 0.976 64 E HN 0.425 8.767 8.360 -0.030 0.000 0.463 65 R N -0.664 119.832 120.500 -0.008 0.000 2.863 65 R HA -0.160 nan 4.340 nan 0.000 0.273 65 R C 0.834 177.135 176.300 0.002 0.000 1.057 65 R CA 1.252 57.350 56.100 -0.003 0.000 1.191 65 R CB -0.293 30.005 30.300 -0.004 0.000 1.104 65 R HN 0.312 8.577 8.270 -0.009 0.000 0.519 66 G N -1.427 107.377 108.800 0.005 0.000 2.284 66 G HA2 -0.402 nan 3.960 nan 0.000 0.261 66 G HA3 -0.402 nan 3.960 nan 0.000 0.261 66 G C -1.403 173.508 174.900 0.019 0.000 0.997 66 G CA 0.629 45.736 45.100 0.010 0.000 0.621 66 G HN 0.315 8.607 8.290 0.003 0.000 0.534 67 L N -1.242 119.992 121.223 0.018 0.000 2.331 67 L HA 0.570 nan 4.340 nan 0.000 0.268 67 L C -0.783 176.107 176.870 0.033 0.000 1.015 67 L CA -0.745 54.113 54.840 0.030 0.000 0.807 67 L CB 1.530 43.602 42.059 0.021 0.000 1.293 67 L HN -0.707 7.425 8.230 0.011 0.105 0.451 68 T N 3.314 117.898 114.554 0.051 0.000 2.879 68 T HA 0.247 nan 4.350 nan 0.000 0.290 68 T C -1.860 172.870 174.700 0.051 0.000 0.993 68 T CA -0.388 61.747 62.100 0.058 0.000 0.975 68 T CB 1.801 70.714 68.868 0.075 0.000 0.981 68 T HN 0.200 8.481 8.240 0.068 0.000 0.439 69 c N 7.178 125.806 118.600 0.046 0.000 2.442 69 c HA 0.156 nan 4.570 nan 0.000 0.362 69 c C -0.426 173.695 174.090 0.052 0.000 1.242 69 c CA -1.287 55.060 56.329 0.030 0.000 1.741 69 c CB -0.601 41.943 42.510 0.055 0.000 2.378 69 c HN 0.674 8.937 8.230 0.056 0.000 0.549 70 E N 9.301 129.521 120.200 0.033 0.000 2.042 70 E HA 0.204 nan 4.350 nan 0.000 0.260 70 E C -0.899 175.748 176.600 0.077 0.000 0.975 70 E CA -0.771 55.689 56.400 0.099 0.000 0.799 70 E CB 0.852 30.709 29.700 0.262 0.000 1.131 70 E HN 0.801 9.044 8.360 -0.040 0.093 0.423 71 G N 2.555 111.402 108.800 0.078 0.000 2.604 71 G HA2 0.114 nan 3.960 nan 0.000 0.242 71 G HA3 0.114 nan 3.960 nan 0.000 0.242 71 G C -1.944 172.996 174.900 0.068 0.000 1.208 71 G CA -0.117 45.030 45.100 0.078 0.000 0.912 71 G HN -0.487 7.851 8.290 0.080 0.000 0.502 72 D N 1.505 121.941 120.400 0.060 0.000 2.487 72 D HA -0.222 nan 4.640 nan 0.000 0.243 72 D C -0.427 175.885 176.300 0.020 0.000 1.154 72 D CA 1.324 55.339 54.000 0.026 0.000 0.876 72 D CB 0.804 41.599 40.800 -0.009 0.000 1.161 72 D HN -0.181 8.237 8.370 0.080 0.000 0.478 73 K N 5.478 125.888 120.400 0.017 0.000 3.084 73 K HA 0.278 nan 4.320 nan 0.000 0.210 73 K C -0.418 176.183 176.600 0.002 0.000 1.137 73 K CA -1.829 54.468 56.287 0.017 0.000 1.010 73 K CB 0.151 32.673 32.500 0.037 0.000 0.806 73 K HN 0.136 8.398 8.250 0.019 0.000 0.460 74 S N -0.383 115.308 115.700 -0.015 0.000 2.652 74 S HA 0.009 nan 4.470 nan 0.000 0.267 74 S C 0.420 175.005 174.600 -0.024 0.000 1.201 74 S CA -0.742 57.447 58.200 -0.019 0.000 0.996 74 S CB 1.928 65.112 63.200 -0.027 0.000 1.054 74 S HN -0.282 8.412 8.310 -0.027 -0.400 0.561 75 L N 1.104 122.313 121.223 -0.022 0.000 2.034 75 L HA -0.102 nan 4.340 nan 0.000 0.203 75 L C 1.811 178.663 176.870 -0.030 0.000 1.074 75 L CA 2.920 57.746 54.840 -0.023 0.000 0.748 75 L CB 0.019 42.068 42.059 -0.017 0.000 0.905 75 L HN 0.107 8.326 8.230 -0.019 0.000 0.439 76 V N -1.379 118.514 119.914 -0.035 0.000 2.250 76 V HA -0.432 nan 4.120 nan 0.000 0.253 76 V C 2.194 178.248 176.094 -0.066 0.000 1.065 76 V CA 3.761 66.034 62.300 -0.045 0.000 1.039 76 V CB -1.111 30.681 31.823 -0.052 0.000 0.647 76 V HN 0.024 8.196 8.190 -0.030 0.000 0.446 77 G N -3.232 105.516 108.800 -0.087 0.000 2.446 77 G HA2 -0.423 nan 3.960 nan 0.000 0.217 77 G HA3 -0.423 nan 3.960 nan 0.000 0.217 77 G C 1.410 176.259 174.900 -0.085 0.000 1.168 77 G CA 2.845 47.865 45.100 -0.132 0.000 0.771 77 G HN 0.041 8.292 8.290 -0.075 -0.006 0.551 78 S N 1.599 117.271 115.700 -0.048 0.000 2.419 78 S HA -0.141 nan 4.470 nan 0.000 0.233 78 S C 1.278 175.892 174.600 0.023 0.000 1.016 78 S CA 3.296 61.477 58.200 -0.032 0.000 0.974 78 S CB -0.277 62.896 63.200 -0.046 0.000 0.786 78 S HN 0.057 8.252 8.310 -0.046 0.088 0.492 79 I N -5.793 114.803 120.570 0.043 0.000 2.731 79 I HA 0.086 nan 4.170 nan 0.000 0.260 79 I C 1.092 177.313 176.117 0.173 0.000 1.138 79 I CA 1.742 63.123 61.300 0.135 0.000 1.461 79 I CB 0.463 38.502 38.000 0.065 0.000 1.128 79 I HN -0.474 7.715 8.210 0.003 0.022 0.438 80 T N -4.573 109.998 114.554 0.027 0.000 3.317 80 T HA -0.071 nan 4.350 nan 0.000 0.250 80 T C 0.729 175.371 174.700 -0.096 0.000 1.106 80 T CA -0.804 61.259 62.100 -0.061 0.000 0.986 80 T CB -0.808 67.987 68.868 -0.122 0.000 1.010 80 T HN 0.029 8.263 8.240 -0.010 0.000 0.560 81 N N -0.149 118.590 118.700 0.066 0.000 2.699 81 N HA -0.393 nan 4.740 nan 0.000 0.256 81 N C -1.226 174.192 175.510 -0.153 0.000 0.993 81 N CA 0.841 53.953 53.050 0.103 0.000 0.759 81 N CB -0.526 38.106 38.487 0.241 0.000 0.906 81 N HN -0.043 8.353 8.380 0.211 0.111 0.541 82 T N -7.254 107.052 114.554 -0.413 0.000 3.571 82 T HA 0.230 nan 4.350 nan 0.000 0.292 82 T C 0.215 174.326 174.700 -0.983 0.000 0.994 82 T CA -1.077 60.347 62.100 -1.126 0.000 0.996 82 T CB 0.897 69.212 68.868 -0.923 0.000 1.185 82 T HN -0.153 7.808 8.240 -0.279 0.112 0.482 83 N N 3.818 122.258 118.700 -0.433 0.000 3.103 83 N HA 0.102 nan 4.740 nan 0.000 0.305 83 N C -1.793 173.745 175.510 0.048 0.000 1.232 83 N CA -0.817 52.142 53.050 -0.151 0.000 1.190 83 N CB -1.026 37.457 38.487 -0.008 0.000 1.461 83 N HN 0.230 8.449 8.380 -0.267 0.000 0.538 84 F N 1.044 121.018 119.950 0.039 0.000 2.420 84 F HA 0.211 nan 4.527 nan 0.000 0.352 84 F C -0.297 175.515 175.800 0.019 0.000 1.108 84 F CA -2.113 55.907 58.000 0.035 0.000 1.162 84 F CB 0.187 39.198 39.000 0.017 0.000 1.118 84 F HN -0.178 7.959 8.300 -0.214 0.034 0.510 85 G N 0.937 109.866 108.800 0.216 0.000 2.680 85 G HA2 0.629 nan 3.960 nan 0.000 0.290 85 G HA3 0.629 nan 3.960 nan 0.000 0.290 85 G C -2.800 172.097 174.900 -0.005 0.000 1.355 85 G CA -1.554 43.599 45.100 0.088 0.000 0.903 85 G HN 0.465 8.785 8.290 0.237 0.112 0.474 86 I N -0.973 119.531 120.570 -0.110 0.000 2.488 86 I HA 0.434 nan 4.170 nan 0.000 0.299 86 I C -0.167 175.727 176.117 -0.371 0.000 0.984 86 I CA -1.251 59.896 61.300 -0.256 0.000 1.250 86 I CB 2.250 40.023 38.000 -0.378 0.000 1.389 86 I HN -0.460 7.606 8.210 -0.097 0.087 0.488 87 c N 5.318 123.750 118.600 -0.280 0.000 2.534 87 c HA 0.370 nan 4.570 nan 0.000 0.385 87 c C -0.531 173.431 174.090 -0.212 0.000 1.264 87 c CA -0.492 55.727 56.329 -0.184 0.000 2.342 87 c CB -0.579 41.886 42.510 -0.075 0.000 2.564 87 c HN 0.125 8.235 8.230 -0.201 0.000 0.603 88 H N -0.511 118.566 119.070 0.012 0.000 3.068 88 H HA 0.091 nan 4.556 nan 0.000 0.342 88 H C -2.417 172.917 175.328 0.010 0.000 1.284 88 H CA -1.014 55.041 56.048 0.011 0.000 1.181 88 H CB 4.661 34.432 29.762 0.015 0.000 1.898 88 H HN -0.040 8.290 8.280 0.084 0.000 0.540 89 N N 1.773 120.555 118.700 0.137 0.000 2.455 89 N HA 0.075 nan 4.740 nan 0.000 0.280 89 N C -0.421 175.114 175.510 0.042 0.000 1.055 89 N CA 0.065 53.153 53.050 0.065 0.000 0.961 89 N CB 0.910 39.420 38.487 0.038 0.000 1.121 89 N HN 0.190 8.644 8.380 0.123 0.000 0.476 90 V N 0.000 119.936 119.914 0.036 0.000 2.409 90 V HA 0.000 nan 4.120 nan 0.000 0.244 90 V CA 0.000 62.318 62.300 0.030 0.000 1.235 90 V CB 0.000 31.831 31.823 0.014 0.000 1.184 90 V HN 0.000 8.211 8.190 0.035 0.000 0.556