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 3ofx_1_J DATA FIRST_RESID 5 DATA SEQUENCE RIRIRLKAFD HRLIDQATAE IVETAKRTGA QVRGPIPLPT RKERFTVLIS DATA SEQUENCE PHVNKDARDQ YEIRTHLRLV DIVEPTEKTV DALMRLDLAA GVDVQISL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.300 176.300 -0.000 0.000 0.893 5 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 5 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 6 I N 2.507 123.077 120.570 -0.001 0.000 2.502 6 I HA 0.493 4.663 4.170 -0.000 0.000 0.276 6 I C -0.597 175.519 176.117 -0.001 0.000 1.057 6 I CA -0.574 60.726 61.300 -0.001 0.000 1.163 6 I CB 1.644 39.643 38.000 -0.002 0.000 1.288 6 I HN 0.024 nan 8.210 nan 0.000 0.479 7 R N 6.686 127.185 120.500 -0.001 0.000 2.265 7 R HA 0.688 5.028 4.340 -0.000 0.000 0.328 7 R C -1.088 175.211 176.300 -0.001 0.000 0.969 7 R CA -0.374 55.725 56.100 -0.001 0.000 0.832 7 R CB 0.904 31.204 30.300 0.000 0.000 1.139 7 R HN 0.581 nan 8.270 nan 0.000 0.457 8 I N 4.004 124.573 120.570 -0.002 0.000 2.389 8 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 8 I C 0.054 176.169 176.117 -0.003 0.000 0.999 8 I CA -0.867 60.431 61.300 -0.003 0.000 1.129 8 I CB 1.937 39.934 38.000 -0.005 0.000 1.288 8 I HN 0.405 nan 8.210 nan 0.000 0.444 9 R N 5.138 125.636 120.500 -0.004 0.000 2.229 9 R HA 0.584 4.924 4.340 -0.000 0.000 0.328 9 R C -1.167 175.128 176.300 -0.008 0.000 1.009 9 R CA -0.807 55.291 56.100 -0.003 0.000 0.864 9 R CB 1.192 31.490 30.300 -0.003 0.000 1.085 9 R HN 0.405 nan 8.270 nan 0.000 0.453 10 L N 4.074 125.294 121.223 -0.005 0.000 2.325 10 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 10 L C -0.369 176.497 176.870 -0.007 0.000 1.023 10 L CA -0.049 54.785 54.840 -0.010 0.000 0.811 10 L CB 1.397 43.452 42.059 -0.008 0.000 1.249 10 L HN 0.567 nan 8.230 nan 0.000 0.431 11 K N 2.548 122.931 120.400 -0.029 0.000 2.532 11 K HA 1.022 5.342 4.320 -0.000 0.000 0.265 11 K C -1.563 174.974 176.600 -0.105 0.000 0.948 11 K CA -0.869 55.394 56.287 -0.041 0.000 0.842 11 K CB 2.481 34.944 32.500 -0.062 0.000 1.392 11 K HN 0.656 nan 8.250 nan 0.000 0.436 12 A N 1.071 123.821 122.820 -0.117 0.000 2.452 12 A HA 0.456 4.776 4.320 -0.000 0.000 0.294 12 A C -1.099 176.423 177.584 -0.104 0.000 1.010 12 A CA -1.023 50.859 52.037 -0.259 0.000 0.613 12 A CB -0.103 18.840 19.000 -0.095 0.000 1.363 12 A HN 0.677 nan 8.150 nan 0.000 0.463 13 F N -0.061 119.984 119.950 0.158 0.000 2.698 13 F HA 0.154 4.681 4.527 0.000 0.000 0.295 13 F C 0.209 176.276 175.800 0.445 0.000 1.124 13 F CA 0.020 58.123 58.000 0.172 0.000 1.426 13 F CB 0.514 39.565 39.000 0.085 0.000 1.120 13 F HN 0.393 nan 8.300 nan 0.000 0.583 14 D N 0.368 121.019 120.400 0.418 0.000 2.411 14 D HA 0.023 4.663 4.640 -0.000 0.000 0.225 14 D C 1.373 177.660 176.300 -0.023 0.000 1.156 14 D CA 0.001 54.139 54.000 0.229 0.000 0.874 14 D CB 0.193 41.043 40.800 0.083 0.000 1.034 14 D HN 0.249 nan 8.370 nan 0.000 0.502 15 H N 4.039 122.873 119.070 -0.393 0.000 2.293 15 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 15 H C 1.129 176.286 175.328 -0.285 0.000 1.082 15 H CA 1.201 56.786 56.048 -0.772 0.000 1.308 15 H CB -0.019 29.297 29.762 -0.744 0.000 1.375 15 H HN 0.368 nan 8.280 nan 0.000 0.495 16 R N 0.842 120.579 120.500 -1.272 0.000 2.328 16 R HA 0.178 4.518 4.340 -0.000 0.000 0.206 16 R C 1.990 178.088 176.300 -0.337 0.000 0.990 16 R CA 0.672 56.322 56.100 -0.751 0.000 1.085 16 R CB -0.218 29.640 30.300 -0.738 0.000 0.998 16 R HN 0.451 nan 8.270 nan 0.000 0.484 17 L N -0.948 120.124 121.223 -0.252 0.000 2.445 17 L HA 0.265 4.605 4.340 -0.000 0.000 0.207 17 L C 1.988 178.803 176.870 -0.092 0.000 1.053 17 L CA 0.234 55.000 54.840 -0.124 0.000 0.841 17 L CB 0.024 42.044 42.059 -0.065 0.000 1.074 17 L HN 0.174 nan 8.230 nan 0.000 0.479 18 I N 1.283 121.797 120.570 -0.093 0.000 2.142 18 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 18 I C 1.919 178.003 176.117 -0.054 0.000 1.078 18 I CA 2.114 63.382 61.300 -0.053 0.000 1.343 18 I CB -0.131 37.856 38.000 -0.022 0.000 1.046 18 I HN 0.536 nan 8.210 nan 0.000 0.405 19 D N -0.232 120.125 120.400 -0.072 0.000 2.218 19 D HA -0.230 4.410 4.640 -0.000 0.000 0.204 19 D C 1.908 178.178 176.300 -0.050 0.000 0.976 19 D CA 0.947 54.916 54.000 -0.051 0.000 0.853 19 D CB -0.529 40.242 40.800 -0.049 0.000 0.939 19 D HN 0.379 nan 8.370 nan 0.000 0.481 20 Q N 0.852 120.613 119.800 -0.065 0.000 1.990 20 Q HA 0.046 4.386 4.340 -0.000 0.000 0.200 20 Q C 2.441 178.418 176.000 -0.039 0.000 0.980 20 Q CA 1.675 57.446 55.803 -0.053 0.000 0.832 20 Q CB -0.876 27.824 28.738 -0.063 0.000 0.897 20 Q HN 0.467 nan 8.270 nan 0.000 0.427 21 A N 0.443 123.239 122.820 -0.039 0.000 2.125 21 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 21 A C 2.278 179.848 177.584 -0.024 0.000 1.156 21 A CA 1.748 53.768 52.037 -0.029 0.000 0.671 21 A CB -0.641 18.342 19.000 -0.029 0.000 0.794 21 A HN 0.355 nan 8.150 nan 0.000 0.459 22 T N -0.264 114.275 114.554 -0.026 0.000 2.732 22 T HA 0.049 4.399 4.350 -0.000 0.000 0.261 22 T C 2.201 176.891 174.700 -0.016 0.000 1.040 22 T CA 1.453 63.542 62.100 -0.019 0.000 1.145 22 T CB -0.333 68.525 68.868 -0.017 0.000 0.866 22 T HN 0.578 nan 8.240 nan 0.000 0.427 23 A N 1.327 124.135 122.820 -0.019 0.000 2.070 23 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 23 A C 2.036 179.612 177.584 -0.014 0.000 1.159 23 A CA 1.573 53.600 52.037 -0.016 0.000 0.656 23 A CB -0.491 18.498 19.000 -0.018 0.000 0.800 23 A HN 0.644 nan 8.150 nan 0.000 0.453 24 E N 0.017 120.208 120.200 -0.016 0.000 2.058 24 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 24 E C 1.855 178.448 176.600 -0.011 0.000 0.997 24 E CA 1.407 57.799 56.400 -0.013 0.000 0.801 24 E CB -0.350 29.341 29.700 -0.015 0.000 0.746 24 E HN 0.718 nan 8.360 nan 0.000 0.450 25 I N 1.015 121.579 120.570 -0.011 0.000 2.133 25 I HA -0.241 3.929 4.170 -0.000 0.000 0.238 25 I C 2.519 178.632 176.117 -0.007 0.000 1.074 25 I CA 0.881 62.175 61.300 -0.009 0.000 1.342 25 I CB -0.540 37.455 38.000 -0.009 0.000 1.053 25 I HN -0.011 nan 8.210 nan 0.000 0.404 26 V N 0.880 120.789 119.914 -0.007 0.000 2.282 26 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 26 V C 2.483 178.574 176.094 -0.006 0.000 1.057 26 V CA 2.283 64.580 62.300 -0.006 0.000 1.032 26 V CB -0.795 31.025 31.823 -0.006 0.000 0.645 26 V HN 0.489 nan 8.190 nan 0.000 0.447 27 E N -0.291 119.905 120.200 -0.007 0.000 2.150 27 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 27 E C 2.191 178.788 176.600 -0.006 0.000 0.985 27 E CA 1.387 57.783 56.400 -0.006 0.000 0.814 27 E CB -0.051 29.645 29.700 -0.007 0.000 0.752 27 E HN 0.622 nan 8.360 nan 0.000 0.466 28 T N 0.378 114.928 114.554 -0.006 0.000 2.929 28 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 28 T C 1.499 176.196 174.700 -0.005 0.000 1.085 28 T CA 0.935 63.032 62.100 -0.006 0.000 1.125 28 T CB -0.036 68.828 68.868 -0.006 0.000 0.874 28 T HN 0.274 nan 8.240 nan 0.000 0.494 29 A N 2.573 125.390 122.820 -0.005 0.000 1.849 29 A HA 0.024 4.344 4.320 -0.000 0.000 0.214 29 A C 1.738 179.320 177.584 -0.003 0.000 1.269 29 A CA 0.714 52.749 52.037 -0.004 0.000 0.605 29 A CB -0.350 18.648 19.000 -0.004 0.000 0.937 29 A HN 0.571 nan 8.150 nan 0.000 0.461 30 K N -0.136 120.262 120.400 -0.003 0.000 3.120 30 K HA 0.056 4.376 4.320 -0.000 0.000 0.275 30 K C 1.011 177.609 176.600 -0.003 0.000 0.914 30 K CA 0.655 56.940 56.287 -0.003 0.000 1.125 30 K CB -0.010 32.489 32.500 -0.003 0.000 1.053 30 K HN 0.498 nan 8.250 nan 0.000 0.450 31 R N -0.261 120.237 120.500 -0.003 0.000 2.977 31 R HA -0.033 4.307 4.340 -0.000 0.000 0.161 31 R C 1.797 178.095 176.300 -0.003 0.000 0.805 31 R CA 0.781 56.879 56.100 -0.003 0.000 1.044 31 R CB -0.048 30.250 30.300 -0.004 0.000 1.433 31 R HN 0.222 nan 8.270 nan 0.000 0.570 32 T N -0.504 114.048 114.554 -0.003 0.000 2.898 32 T HA 0.220 4.570 4.350 -0.000 0.000 0.241 32 T C 1.353 176.052 174.700 -0.002 0.000 1.024 32 T CA 0.990 63.089 62.100 -0.003 0.000 1.174 32 T CB -0.538 68.329 68.868 -0.003 0.000 0.873 32 T HN 0.351 nan 8.240 nan 0.000 0.422 33 G N 1.525 110.323 108.800 -0.003 0.000 2.572 33 G HA2 0.469 4.429 3.960 -0.000 0.000 0.144 33 G HA3 0.469 4.429 3.960 -0.000 0.000 0.144 33 G C 0.132 175.031 174.900 -0.002 0.000 1.747 33 G CA 0.424 45.523 45.100 -0.002 0.000 1.007 33 G HN 1.271 nan 8.290 nan 0.000 0.452 34 A N -4.225 118.594 122.820 -0.002 0.000 2.481 34 A HA 0.553 4.873 4.320 -0.000 0.000 0.295 34 A C 0.087 177.670 177.584 -0.001 0.000 0.986 34 A CA 0.899 52.935 52.037 -0.002 0.000 0.617 34 A CB 0.174 19.174 19.000 -0.001 0.000 1.364 34 A HN 1.481 nan 8.150 nan 0.000 0.452 35 Q N -1.324 118.475 119.800 -0.001 0.000 1.684 35 Q HA -0.216 4.124 4.340 -0.000 0.000 0.314 35 Q C 0.095 176.094 176.000 -0.001 0.000 1.179 35 Q CA 3.276 59.078 55.803 -0.001 0.000 0.952 35 Q CB -1.768 26.969 28.738 -0.001 0.000 2.325 35 Q HN 2.559 nan 8.270 nan 0.000 0.624 36 V N 0.605 120.518 119.914 -0.001 0.000 3.683 36 V HA -0.237 3.883 4.120 -0.000 0.000 0.493 36 V C 0.027 176.121 176.094 -0.000 0.000 0.682 36 V CA 1.268 63.567 62.300 -0.001 0.000 2.008 36 V CB -0.586 31.236 31.823 -0.002 0.000 2.427 36 V HN 0.509 nan 8.190 nan 0.000 0.505 37 R N 4.085 124.585 120.500 0.000 0.000 4.860 37 R HA 0.379 4.719 4.340 -0.000 0.000 0.191 37 R C 1.228 177.529 176.300 0.001 0.000 1.936 37 R CA 0.850 56.951 56.100 0.001 0.000 1.609 37 R CB -0.300 30.001 30.300 0.001 0.000 1.392 37 R HN 1.596 nan 8.270 nan 0.000 0.844 38 G N 2.806 111.606 108.800 0.001 0.000 2.914 38 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 38 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 38 G C -2.397 172.504 174.900 0.001 0.000 1.449 38 G CA -0.836 44.265 45.100 0.001 0.000 0.925 38 G HN 0.305 nan 8.290 nan 0.000 0.555 39 P HA 0.434 nan 4.420 nan 0.000 0.258 39 P C 0.147 177.451 177.300 0.006 0.000 1.647 39 P CA -0.418 62.684 63.100 0.003 0.000 1.099 39 P CB 0.089 31.789 31.700 0.000 0.000 1.604 40 I N 6.320 126.895 120.570 0.008 0.000 2.471 40 I HA 0.123 4.293 4.170 -0.000 0.000 0.286 40 I C -0.736 175.390 176.117 0.016 0.000 1.079 40 I CA -2.173 59.133 61.300 0.011 0.000 1.398 40 I CB 0.978 38.984 38.000 0.009 0.000 1.403 40 I HN 0.125 nan 8.210 nan 0.000 0.530 41 P HA -0.087 nan 4.420 nan 0.000 0.208 41 P C 0.437 177.758 177.300 0.035 0.000 1.200 41 P CA 0.793 63.911 63.100 0.030 0.000 0.924 41 P CB 0.616 32.333 31.700 0.029 0.000 0.774 42 L N -3.271 117.970 121.223 0.029 0.000 0.593 42 L HA -0.066 4.274 4.340 -0.000 0.000 0.356 42 L C -2.421 174.470 176.870 0.035 0.000 0.958 42 L CA -0.761 54.096 54.840 0.028 0.000 1.223 42 L CB -2.139 39.936 42.059 0.027 0.000 0.039 42 L HN 0.160 nan 8.230 nan 0.000 0.092 43 P HA 0.291 nan 4.420 nan 0.000 0.288 43 P C -1.023 176.297 177.300 0.034 0.000 1.267 43 P CA -0.262 62.855 63.100 0.028 0.000 0.815 43 P CB 1.256 32.966 31.700 0.016 0.000 0.989 44 T N 3.397 117.972 114.554 0.036 0.000 2.767 44 T HA 0.304 4.654 4.350 -0.000 0.000 0.288 44 T C 0.390 175.088 174.700 -0.003 0.000 0.963 44 T CA -0.754 61.362 62.100 0.027 0.000 1.019 44 T CB 0.542 69.442 68.868 0.052 0.000 0.923 44 T HN 0.179 nan 8.240 nan 0.000 0.468 45 R N 3.720 124.213 120.500 -0.012 0.000 2.235 45 R HA 0.176 4.516 4.340 -0.000 0.000 0.338 45 R C 0.225 176.505 176.300 -0.032 0.000 1.087 45 R CA -0.388 55.703 56.100 -0.015 0.000 0.948 45 R CB 0.278 30.579 30.300 0.003 0.000 1.099 45 R HN 0.699 nan 8.270 nan 0.000 0.483 46 K N 2.123 122.492 120.400 -0.051 0.000 2.264 46 K HA 0.287 4.607 4.320 -0.000 0.000 0.277 46 K C -0.436 176.083 176.600 -0.134 0.000 1.067 46 K CA -0.339 55.900 56.287 -0.081 0.000 0.900 46 K CB 1.541 34.000 32.500 -0.069 0.000 1.124 46 K HN 0.289 nan 8.250 nan 0.000 0.469 47 E N 3.941 124.023 120.200 -0.197 0.000 2.035 47 E HA 0.146 4.496 4.350 -0.000 0.000 0.271 47 E C -0.763 175.386 176.600 -0.751 0.000 0.953 47 E CA -0.770 55.407 56.400 -0.371 0.000 0.777 47 E CB 0.996 30.525 29.700 -0.285 0.000 1.104 47 E HN 0.306 nan 8.360 nan 0.000 0.408 48 R N 1.945 122.096 120.500 -0.582 0.000 2.490 48 R HA 0.335 4.675 4.340 -0.000 0.000 0.280 48 R C -0.739 175.098 176.300 -0.772 0.000 1.077 48 R CA 0.210 55.980 56.100 -0.550 0.000 1.065 48 R CB 0.394 30.547 30.300 -0.245 0.000 1.003 48 R HN 0.327 nan 8.270 nan 0.000 0.470 49 F N -0.067 119.870 119.950 -0.021 0.000 2.540 49 F HA 0.456 4.983 4.527 -0.000 0.000 0.317 49 F C 0.257 175.972 175.800 -0.142 0.000 1.104 49 F CA -0.989 56.977 58.000 -0.055 0.000 0.913 49 F CB 2.262 41.248 39.000 -0.022 0.000 1.170 49 F HN 0.360 nan 8.300 nan 0.000 0.450 50 T N 1.259 115.816 114.554 0.004 0.000 2.881 50 T HA 0.720 5.070 4.350 -0.000 0.000 0.291 50 T C -1.088 173.544 174.700 -0.114 0.000 0.990 50 T CA -0.650 61.379 62.100 -0.119 0.000 0.976 50 T CB 1.014 69.829 68.868 -0.088 0.000 0.970 50 T HN 0.848 nan 8.240 nan 0.000 0.438 51 V N 2.786 122.584 119.914 -0.193 0.000 2.864 51 V HA 0.743 4.863 4.120 -0.000 0.000 0.314 51 V C -0.199 175.829 176.094 -0.111 0.000 1.073 51 V CA -1.498 60.725 62.300 -0.128 0.000 0.956 51 V CB 1.513 33.261 31.823 -0.125 0.000 1.023 51 V HN 1.006 nan 8.190 nan 0.000 0.435 52 L N 3.041 124.224 121.223 -0.067 0.000 2.453 52 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 52 L C 1.325 178.173 176.870 -0.036 0.000 1.182 52 L CA 0.228 55.040 54.840 -0.047 0.000 0.858 52 L CB 0.645 42.682 42.059 -0.037 0.000 1.120 52 L HN 0.761 nan 8.230 nan 0.000 0.474 53 I N 0.570 121.127 120.570 -0.021 0.000 2.867 53 I HA -0.032 4.138 4.170 -0.000 0.000 0.265 53 I C 1.245 177.371 176.117 0.014 0.000 1.162 53 I CA 0.448 61.749 61.300 0.001 0.000 1.471 53 I CB 0.567 38.573 38.000 0.010 0.000 1.123 53 I HN 0.620 nan 8.210 nan 0.000 0.440 54 S N 1.509 117.217 115.700 0.013 0.000 2.475 54 S HA 0.289 4.759 4.470 -0.000 0.000 0.281 54 S C -1.062 173.559 174.600 0.034 0.000 1.198 54 S CA -1.552 56.664 58.200 0.028 0.000 1.063 54 S CB 0.994 64.214 63.200 0.033 0.000 0.972 54 S HN 0.119 nan 8.310 nan 0.000 0.486 55 P HA -0.141 nan 4.420 nan 0.000 0.218 55 P C -0.103 177.251 177.300 0.090 0.000 1.146 55 P CA 1.376 64.510 63.100 0.057 0.000 0.813 55 P CB -0.092 31.646 31.700 0.063 0.000 0.778 56 H N -1.548 117.521 119.070 -0.002 0.000 2.877 56 H HA 0.416 4.972 4.556 0.000 0.000 0.347 56 H C -0.210 175.117 175.328 -0.003 0.000 1.042 56 H CA -0.636 55.410 56.048 -0.002 0.000 1.276 56 H CB 1.560 31.321 29.762 -0.001 0.000 1.681 56 H HN -0.105 nan 8.280 nan 0.000 0.521 57 V N 4.294 124.109 119.914 -0.165 0.000 3.914 57 V HA -0.368 3.752 4.120 -0.000 0.000 0.544 57 V C -0.633 175.468 176.094 0.012 0.000 0.973 57 V CA 1.487 63.760 62.300 -0.045 0.000 2.144 57 V CB -0.221 31.652 31.823 0.084 0.000 2.448 57 V HN 1.304 nan 8.190 nan 0.000 0.526 58 N N -0.524 118.182 118.700 0.011 0.000 2.890 58 N HA -0.122 4.618 4.740 -0.000 0.000 0.257 58 N C 0.042 175.549 175.510 -0.005 0.000 1.111 58 N CA 1.093 54.149 53.050 0.010 0.000 0.669 58 N CB -0.900 37.601 38.487 0.023 0.000 0.950 58 N HN 0.998 nan 8.380 nan 0.000 0.568 59 K N -1.268 119.124 120.400 -0.013 0.000 2.487 59 K HA 0.171 4.491 4.320 -0.000 0.000 0.192 59 K C 0.594 177.184 176.600 -0.017 0.000 1.027 59 K CA 0.820 57.095 56.287 -0.020 0.000 1.054 59 K CB 0.227 32.713 32.500 -0.024 0.000 0.824 59 K HN 0.210 nan 8.250 nan 0.000 0.510 60 D N 0.727 121.121 120.400 -0.011 0.000 2.348 60 D HA 0.140 4.780 4.640 -0.000 0.000 0.211 60 D C 1.411 177.705 176.300 -0.010 0.000 0.998 60 D CA 0.613 54.608 54.000 -0.010 0.000 0.873 60 D CB 0.309 41.106 40.800 -0.005 0.000 0.925 60 D HN 0.319 nan 8.370 nan 0.000 0.524 61 A N 0.966 123.781 122.820 -0.008 0.000 1.889 61 A HA 0.101 4.421 4.320 -0.000 0.000 0.209 61 A C 0.763 178.337 177.584 -0.017 0.000 1.315 61 A CA 0.731 52.765 52.037 -0.006 0.000 0.611 61 A CB -0.269 18.731 19.000 -0.001 0.000 0.950 61 A HN 0.152 nan 8.150 nan 0.000 0.477 62 R N -2.350 118.135 120.500 -0.026 0.000 3.829 62 R HA -0.111 4.229 4.340 -0.000 0.000 0.511 62 R C -1.537 174.726 176.300 -0.061 0.000 0.243 62 R CA 0.903 56.972 56.100 -0.052 0.000 1.594 62 R CB -0.905 29.361 30.300 -0.056 0.000 1.067 62 R HN 0.722 nan 8.270 nan 0.000 0.536 63 D N 0.107 120.428 120.400 -0.132 0.000 2.859 63 D HA 0.268 4.908 4.640 -0.000 0.000 0.223 63 D C -1.483 174.621 176.300 -0.326 0.000 1.218 63 D CA -0.478 53.425 54.000 -0.161 0.000 0.850 63 D CB 1.596 42.314 40.800 -0.137 0.000 1.656 63 D HN 0.306 nan 8.370 nan 0.000 0.484 64 Q N 2.427 122.125 119.800 -0.170 0.000 2.357 64 Q HA 0.373 4.713 4.340 -0.000 0.000 0.266 64 Q C -0.839 175.224 176.000 0.105 0.000 1.021 64 Q CA -0.603 55.127 55.803 -0.121 0.000 0.784 64 Q CB 1.938 30.654 28.738 -0.037 0.000 1.243 64 Q HN 0.468 nan 8.270 nan 0.000 0.465 65 Y N 0.699 121.037 120.300 0.064 0.000 2.534 65 Y HA 0.509 5.059 4.550 -0.000 0.000 0.329 65 Y C 0.473 176.408 175.900 0.057 0.000 1.154 65 Y CA -1.160 56.989 58.100 0.082 0.000 1.192 65 Y CB 1.789 40.333 38.460 0.140 0.000 1.275 65 Y HN 0.551 nan 8.280 nan 0.000 0.491 66 E N 0.786 121.111 120.200 0.208 0.000 2.390 66 E HA 0.535 4.885 4.350 -0.000 0.000 0.277 66 E C -2.014 174.609 176.600 0.038 0.000 0.939 66 E CA -0.810 55.611 56.400 0.034 0.000 0.769 66 E CB 2.218 31.905 29.700 -0.021 0.000 1.251 66 E HN 0.625 nan 8.360 nan 0.000 0.450 67 I N 2.867 123.420 120.570 -0.028 0.000 2.464 67 I HA 0.312 4.482 4.170 -0.000 0.000 0.277 67 I C -0.131 175.936 176.117 -0.082 0.000 1.040 67 I CA -0.739 60.513 61.300 -0.081 0.000 1.153 67 I CB 1.050 39.005 38.000 -0.076 0.000 1.274 67 I HN 0.391 nan 8.210 nan 0.000 0.469 68 R N 3.811 124.273 120.500 -0.063 0.000 2.401 68 R HA 0.291 4.631 4.340 -0.000 0.000 0.299 68 R C -0.405 175.796 176.300 -0.165 0.000 1.064 68 R CA 0.175 56.215 56.100 -0.101 0.000 1.000 68 R CB 0.674 30.935 30.300 -0.065 0.000 0.973 68 R HN 0.390 nan 8.270 nan 0.000 0.438 69 T N 4.553 119.003 114.554 -0.174 0.000 2.833 69 T HA 0.257 4.607 4.350 -0.000 0.000 0.297 69 T C -0.556 173.997 174.700 -0.245 0.000 1.015 69 T CA -0.851 61.158 62.100 -0.152 0.000 0.963 69 T CB 0.476 69.397 68.868 0.088 0.000 0.955 69 T HN 0.517 nan 8.240 nan 0.000 0.449 70 H N 2.949 122.073 119.070 0.091 0.000 2.472 70 H HA 0.565 5.121 4.556 -0.000 0.000 0.338 70 H C -0.700 174.642 175.328 0.024 0.000 1.133 70 H CA -1.063 55.021 56.048 0.059 0.000 1.216 70 H CB 1.582 31.394 29.762 0.084 0.000 1.497 70 H HN 0.217 nan 8.280 nan 0.000 0.500 71 L N 2.236 123.543 121.223 0.139 0.000 2.313 71 L HA 0.517 4.857 4.340 -0.000 0.000 0.268 71 L C 0.247 177.153 176.870 0.059 0.000 1.010 71 L CA -0.836 54.047 54.840 0.072 0.000 0.814 71 L CB 1.783 43.867 42.059 0.042 0.000 1.304 71 L HN 0.678 nan 8.230 nan 0.000 0.441 72 R N 1.022 121.542 120.500 0.033 0.000 2.799 72 R HA 0.412 4.752 4.340 -0.000 0.000 0.270 72 R C 0.068 176.376 176.300 0.013 0.000 1.010 72 R CA -0.690 55.423 56.100 0.022 0.000 0.916 72 R CB 1.970 32.278 30.300 0.014 0.000 1.228 72 R HN 0.449 nan 8.270 nan 0.000 0.469 73 L N 0.782 122.010 121.223 0.009 0.000 2.526 73 L HA 0.116 4.456 4.340 -0.000 0.000 0.210 73 L C 1.027 177.898 176.870 0.003 0.000 1.048 73 L CA 0.798 55.642 54.840 0.006 0.000 0.852 73 L CB -0.032 42.032 42.059 0.007 0.000 1.128 73 L HN 0.524 nan 8.230 nan 0.000 0.482 74 V N 0.120 120.035 119.914 0.002 0.000 0.682 74 V HA -0.396 3.724 4.120 -0.000 0.000 0.092 74 V C 0.230 176.324 176.094 0.000 0.000 0.919 74 V CA 1.813 64.113 62.300 -0.000 0.000 3.126 74 V CB -1.073 30.749 31.823 -0.002 0.000 0.271 74 V HN 0.732 nan 8.190 nan 0.000 0.224 75 D N -0.235 120.165 120.400 -0.000 0.000 4.535 75 D HA -0.111 4.529 4.640 -0.000 0.000 0.236 75 D C -0.903 175.396 176.300 -0.000 0.000 1.142 75 D CA 1.102 55.102 54.000 -0.000 0.000 1.102 75 D CB -0.718 40.082 40.800 0.001 0.000 0.703 75 D HN 0.727 nan 8.370 nan 0.000 0.331 76 I N 2.627 123.196 120.570 -0.001 0.000 2.437 76 I HA 0.320 4.490 4.170 -0.000 0.000 0.298 76 I C 1.527 177.643 176.117 -0.001 0.000 0.984 76 I CA -1.009 60.290 61.300 -0.001 0.000 1.214 76 I CB 1.844 39.843 38.000 -0.002 0.000 1.365 76 I HN 0.157 nan 8.210 nan 0.000 0.469 77 V N 2.806 122.720 119.914 -0.001 0.000 3.125 77 V HA 0.061 4.181 4.120 -0.000 0.000 0.249 77 V C 0.503 176.596 176.094 -0.001 0.000 1.113 77 V CA 0.946 63.245 62.300 -0.001 0.000 1.106 77 V CB -0.143 31.679 31.823 -0.000 0.000 0.768 77 V HN 0.650 nan 8.190 nan 0.000 0.468 78 E N 1.739 121.938 120.200 -0.001 0.000 2.376 78 E HA 0.264 4.614 4.350 -0.000 0.000 0.236 78 E C -2.479 174.120 176.600 -0.001 0.000 0.962 78 E CA -2.773 53.626 56.400 -0.001 0.000 0.768 78 E CB 0.988 30.688 29.700 -0.001 0.000 1.236 78 E HN 0.208 nan 8.360 nan 0.000 0.431 79 P HA 0.014 nan 4.420 nan 0.000 0.244 79 P C -0.601 176.699 177.300 -0.001 0.000 1.723 79 P CA -0.128 62.971 63.100 -0.001 0.000 1.110 79 P CB -0.379 31.321 31.700 -0.001 0.000 1.972 80 T N 3.193 117.746 114.554 -0.002 0.000 2.779 80 T HA 0.017 4.367 4.350 -0.000 0.000 0.296 80 T C 1.592 176.291 174.700 -0.002 0.000 0.938 80 T CA -0.243 61.856 62.100 -0.002 0.000 1.119 80 T CB 0.657 69.524 68.868 -0.002 0.000 0.891 80 T HN 0.271 nan 8.240 nan 0.000 0.526 81 E N 3.470 123.669 120.200 -0.002 0.000 2.233 81 E HA -0.254 4.096 4.350 -0.000 0.000 0.210 81 E C 1.673 178.272 176.600 -0.002 0.000 1.046 81 E CA 1.676 58.075 56.400 -0.002 0.000 0.844 81 E CB -0.105 29.594 29.700 -0.001 0.000 0.741 81 E HN 0.706 nan 8.360 nan 0.000 0.465 82 K N -0.006 120.393 120.400 -0.002 0.000 1.967 82 K HA -0.073 4.247 4.320 -0.000 0.000 0.212 82 K C 2.445 179.044 176.600 -0.002 0.000 1.044 82 K CA 1.621 57.907 56.287 -0.002 0.000 0.942 82 K CB -0.710 31.789 32.500 -0.002 0.000 0.726 82 K HN 0.075 nan 8.250 nan 0.000 0.440 83 T N 1.063 115.616 114.554 -0.002 0.000 2.737 83 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 83 T C 1.896 176.595 174.700 -0.003 0.000 1.040 83 T CA 1.300 63.398 62.100 -0.003 0.000 1.142 83 T CB -0.294 68.573 68.868 -0.003 0.000 0.861 83 T HN 0.097 nan 8.240 nan 0.000 0.456 84 V N 1.054 120.967 119.914 -0.003 0.000 2.407 84 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 84 V C 2.219 178.311 176.094 -0.003 0.000 1.055 84 V CA 2.591 64.889 62.300 -0.003 0.000 1.049 84 V CB -0.552 31.270 31.823 -0.002 0.000 0.662 84 V HN 0.521 nan 8.190 nan 0.000 0.455 85 D N -0.800 119.599 120.400 -0.003 0.000 2.347 85 D HA 0.074 4.714 4.640 -0.000 0.000 0.215 85 D C 1.980 178.278 176.300 -0.003 0.000 0.976 85 D CA 1.021 55.019 54.000 -0.003 0.000 0.884 85 D CB 0.210 41.008 40.800 -0.002 0.000 0.915 85 D HN 0.518 nan 8.370 nan 0.000 0.526 86 A N 0.841 123.659 122.820 -0.003 0.000 1.872 86 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 86 A C 2.101 179.683 177.584 -0.004 0.000 1.187 86 A CA 0.697 52.732 52.037 -0.004 0.000 0.614 86 A CB -0.736 18.262 19.000 -0.004 0.000 0.826 86 A HN 0.337 nan 8.150 nan 0.000 0.442 87 L N -0.354 120.866 121.223 -0.005 0.000 1.956 87 L HA -0.108 4.232 4.340 -0.000 0.000 0.216 87 L C 0.633 177.499 176.870 -0.005 0.000 1.073 87 L CA 1.782 56.619 54.840 -0.005 0.000 0.762 87 L CB -1.064 40.992 42.059 -0.005 0.000 0.889 87 L HN 0.271 nan 8.230 nan 0.000 0.433 88 M N 0.160 119.757 119.600 -0.004 0.000 2.245 88 M HA -0.122 4.358 4.480 -0.000 0.000 0.335 88 M C 1.325 177.622 176.300 -0.004 0.000 1.155 88 M CA 0.849 56.146 55.300 -0.004 0.000 1.055 88 M CB -0.431 32.167 32.600 -0.004 0.000 1.670 88 M HN 0.344 nan 8.290 nan 0.000 0.447 89 R N 0.941 121.438 120.500 -0.004 0.000 3.977 89 R HA -0.185 4.155 4.340 -0.000 0.000 0.428 89 R C -0.553 175.744 176.300 -0.005 0.000 1.079 89 R CA 1.214 57.312 56.100 -0.004 0.000 1.269 89 R CB -1.623 28.675 30.300 -0.003 0.000 1.856 89 R HN 0.715 nan 8.270 nan 0.000 0.551 90 L N 0.296 121.516 121.223 -0.005 0.000 2.960 90 L HA 0.287 4.627 4.340 -0.000 0.000 0.274 90 L C 0.475 177.340 176.870 -0.007 0.000 1.327 90 L CA -0.266 54.570 54.840 -0.006 0.000 0.860 90 L CB 0.906 42.962 42.059 -0.006 0.000 1.239 90 L HN 0.157 nan 8.230 nan 0.000 0.551 91 D N 0.657 121.053 120.400 -0.008 0.000 2.652 91 D HA 0.047 4.687 4.640 -0.000 0.000 0.261 91 D C 1.136 177.430 176.300 -0.010 0.000 1.024 91 D CA 0.147 54.142 54.000 -0.009 0.000 0.958 91 D CB -0.077 40.718 40.800 -0.009 0.000 1.113 91 D HN 0.202 nan 8.370 nan 0.000 0.471 92 L N -1.795 119.423 121.223 -0.009 0.000 5.886 92 L HA -0.156 4.184 4.340 -0.000 0.000 0.258 92 L C 0.175 177.038 176.870 -0.012 0.000 1.210 92 L CA 0.527 55.362 54.840 -0.009 0.000 1.438 92 L CB -1.772 40.282 42.059 -0.009 0.000 2.185 92 L HN 0.955 nan 8.230 nan 0.000 0.893 93 A N -1.068 121.745 122.820 -0.011 0.000 2.012 93 A HA 0.457 4.777 4.320 -0.000 0.000 0.504 93 A C 0.129 177.705 177.584 -0.013 0.000 0.596 93 A CA 0.476 52.505 52.037 -0.014 0.000 0.413 93 A CB -1.953 17.037 19.000 -0.018 0.000 2.918 93 A HN 2.535 nan 8.150 nan 0.000 0.406 94 A N 2.339 125.153 122.820 -0.009 0.000 2.306 94 A HA 0.935 5.255 4.320 -0.000 0.000 0.314 94 A C 1.763 179.343 177.584 -0.007 0.000 1.164 94 A CA 0.623 52.656 52.037 -0.007 0.000 0.822 94 A CB 0.650 19.650 19.000 -0.000 0.000 1.130 94 A HN 3.007 nan 8.150 nan 0.000 0.496 95 G N 0.190 108.982 108.800 -0.014 0.000 2.165 95 G HA2 0.024 3.984 3.960 -0.000 0.000 0.226 95 G HA3 0.024 3.984 3.960 -0.000 0.000 0.226 95 G C -0.199 174.661 174.900 -0.066 0.000 1.035 95 G CA 0.049 45.134 45.100 -0.024 0.000 0.744 95 G HN 1.760 nan 8.290 nan 0.000 0.501 96 V N -0.156 119.720 119.914 -0.062 0.000 2.538 96 V HA 0.353 4.473 4.120 -0.000 0.000 0.265 96 V C 0.091 176.146 176.094 -0.065 0.000 0.977 96 V CA -0.914 61.342 62.300 -0.073 0.000 0.852 96 V CB 1.225 33.021 31.823 -0.046 0.000 1.058 96 V HN 0.344 nan 8.190 nan 0.000 0.462 97 D N 3.120 123.468 120.400 -0.087 0.000 2.531 97 D HA 0.248 4.888 4.640 -0.000 0.000 0.239 97 D C 0.053 176.326 176.300 -0.045 0.000 1.144 97 D CA 0.728 54.689 54.000 -0.064 0.000 0.869 97 D CB 1.081 41.834 40.800 -0.078 0.000 1.160 97 D HN 0.613 nan 8.370 nan 0.000 0.484 98 V N 1.012 120.908 119.914 -0.030 0.000 2.735 98 V HA 0.659 4.779 4.120 -0.000 0.000 0.310 98 V C -0.877 175.208 176.094 -0.016 0.000 1.061 98 V CA -0.877 61.411 62.300 -0.021 0.000 0.913 98 V CB 1.869 33.682 31.823 -0.018 0.000 1.005 98 V HN 0.533 nan 8.190 nan 0.000 0.428 99 Q N 3.595 123.388 119.800 -0.012 0.000 2.305 99 Q HA 0.640 4.980 4.340 -0.000 0.000 0.271 99 Q C 0.065 176.061 176.000 -0.006 0.000 1.046 99 Q CA -0.645 55.153 55.803 -0.008 0.000 0.798 99 Q CB 2.800 31.534 28.738 -0.007 0.000 1.286 99 Q HN 0.881 nan 8.270 nan 0.000 0.435 100 I N -2.891 117.676 120.570 -0.005 0.000 3.971 100 I HA 0.183 4.353 4.170 -0.000 0.000 0.303 100 I C 0.617 176.733 176.117 -0.002 0.000 1.233 100 I CA -0.285 61.013 61.300 -0.003 0.000 1.346 100 I CB 0.404 38.402 38.000 -0.004 0.000 1.273 100 I HN 0.292 nan 8.210 nan 0.000 0.448 101 S N 2.395 118.094 115.700 -0.002 0.000 2.695 101 S HA 0.199 4.669 4.470 -0.000 0.000 0.250 101 S C 0.466 175.065 174.600 -0.001 0.000 1.355 101 S CA -0.250 57.949 58.200 -0.001 0.000 0.965 101 S CB 0.381 63.581 63.200 -0.001 0.000 0.987 101 S HN 0.107 nan 8.310 nan 0.000 0.576 102 L N 0.000 121.223 121.223 0.000 0.000 2.949 102 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 102 L CA 0.000 54.840 54.840 0.001 0.000 0.813 102 L CB 0.000 42.060 42.059 0.001 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502