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 1ibl_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.296 176.300 -0.006 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 8 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 9 N N 1.518 120.213 118.700 -0.009 0.000 2.469 9 N HA -0.156 4.584 4.740 0.000 0.000 0.283 9 N C -1.660 173.847 175.510 -0.005 0.000 1.326 9 N CA 0.183 53.228 53.050 -0.008 0.000 0.646 9 N CB -0.017 38.466 38.487 -0.007 0.000 0.894 9 N HN 0.397 nan 8.380 nan 0.000 0.533 10 L N 3.313 124.532 121.223 -0.005 0.000 2.259 10 L HA 0.257 4.597 4.340 0.000 0.000 0.288 10 L C 1.480 178.351 176.870 0.001 0.000 1.051 10 L CA 0.229 55.068 54.840 -0.001 0.000 0.824 10 L CB 0.638 42.697 42.059 -0.000 0.000 1.206 10 L HN 0.487 nan 8.230 nan 0.000 0.429 11 S N 3.663 119.364 115.700 0.002 0.000 2.484 11 S HA -0.127 4.343 4.470 0.000 0.000 0.250 11 S C 1.374 175.980 174.600 0.010 0.000 0.995 11 S CA 1.191 59.394 58.200 0.005 0.000 0.967 11 S CB -0.156 63.047 63.200 0.005 0.000 0.752 11 S HN 0.771 nan 8.310 nan 0.000 0.517 12 A N 0.624 123.451 122.820 0.012 0.000 3.033 12 A HA 0.399 4.719 4.320 0.000 0.000 0.250 12 A C 0.851 178.452 177.584 0.028 0.000 1.633 12 A CA -0.074 51.974 52.037 0.019 0.000 1.290 12 A CB -0.580 18.430 19.000 0.017 0.000 1.048 12 A HN 0.366 nan 8.150 nan 0.000 0.648 13 L N -0.733 120.506 121.223 0.027 0.000 2.470 13 L HA 0.220 4.560 4.340 0.000 0.000 0.219 13 L C 2.020 178.931 176.870 0.068 0.000 1.071 13 L CA 0.948 55.808 54.840 0.033 0.000 0.850 13 L CB -0.626 41.430 42.059 -0.004 0.000 1.040 13 L HN 0.479 nan 8.230 nan 0.000 0.475 14 K N 0.496 120.924 120.400 0.046 0.000 2.173 14 K HA -0.219 4.101 4.320 0.000 0.000 0.207 14 K C 2.286 178.919 176.600 0.055 0.000 1.046 14 K CA 1.311 57.626 56.287 0.045 0.000 0.929 14 K CB 0.053 32.570 32.500 0.028 0.000 0.720 14 K HN 0.135 nan 8.250 nan 0.000 0.453 15 R N -0.099 120.436 120.500 0.059 0.000 2.075 15 R HA -0.131 4.209 4.340 0.000 0.000 0.232 15 R C 2.370 178.709 176.300 0.066 0.000 1.126 15 R CA 1.411 57.541 56.100 0.050 0.000 0.963 15 R CB -0.852 29.476 30.300 0.045 0.000 0.858 15 R HN 0.521 nan 8.270 nan 0.000 0.435 16 H N 0.874 119.946 119.070 0.002 0.000 2.357 16 H HA -0.035 4.521 4.556 0.000 0.000 0.301 16 H C 2.045 177.374 175.328 0.002 0.000 1.082 16 H CA 1.543 57.592 56.048 0.002 0.000 1.342 16 H CB 0.083 29.846 29.762 0.002 0.000 1.389 16 H HN 0.059 nan 8.280 nan 0.000 0.511 17 R N 0.431 121.054 120.500 0.206 0.000 2.112 17 R HA -0.191 4.149 4.340 0.000 0.000 0.242 17 R C 2.536 178.860 176.300 0.041 0.000 1.137 17 R CA 2.310 58.489 56.100 0.130 0.000 0.944 17 R CB 0.009 30.359 30.300 0.085 0.000 0.857 17 R HN 0.536 nan 8.270 nan 0.000 0.435 18 Q N -0.393 119.419 119.800 0.020 0.000 2.049 18 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 18 Q C 2.198 178.176 176.000 -0.037 0.000 0.971 18 Q CA 1.772 57.572 55.803 -0.005 0.000 0.833 18 Q CB -0.103 28.636 28.738 0.001 0.000 0.896 18 Q HN 0.449 nan 8.270 nan 0.000 0.434 19 S N 1.342 117.000 115.700 -0.070 0.000 2.392 19 S HA -0.209 4.261 4.470 0.000 0.000 0.232 19 S C 1.972 176.503 174.600 -0.115 0.000 1.041 19 S CA 1.216 59.353 58.200 -0.105 0.000 1.026 19 S CB -0.699 62.400 63.200 -0.168 0.000 0.845 19 S HN 0.306 nan 8.310 nan 0.000 0.465 20 L N 0.910 122.052 121.223 -0.134 0.000 2.083 20 L HA -0.088 4.252 4.340 0.000 0.000 0.209 20 L C 2.846 179.688 176.870 -0.046 0.000 1.083 20 L CA 1.624 56.408 54.840 -0.093 0.000 0.752 20 L CB -0.502 41.520 42.059 -0.061 0.000 0.899 20 L HN 0.343 nan 8.230 nan 0.000 0.433 21 K N -0.101 120.279 120.400 -0.032 0.000 2.025 21 K HA -0.110 4.210 4.320 0.000 0.000 0.207 21 K C 2.272 178.858 176.600 -0.023 0.000 1.049 21 K CA 1.050 57.325 56.287 -0.019 0.000 0.933 21 K CB -0.142 32.351 32.500 -0.011 0.000 0.714 21 K HN 0.220 nan 8.250 nan 0.000 0.438 22 R N 0.821 121.304 120.500 -0.028 0.000 2.081 22 R HA -0.133 4.207 4.340 0.000 0.000 0.235 22 R C 2.478 178.760 176.300 -0.030 0.000 1.131 22 R CA 1.454 57.538 56.100 -0.027 0.000 0.960 22 R CB -0.245 30.039 30.300 -0.027 0.000 0.856 22 R HN 0.171 nan 8.270 nan 0.000 0.436 23 R N 0.972 121.448 120.500 -0.040 0.000 2.096 23 R HA -0.192 4.148 4.340 0.000 0.000 0.229 23 R C 2.204 178.486 176.300 -0.029 0.000 1.134 23 R CA 1.807 57.884 56.100 -0.039 0.000 0.917 23 R CB -0.658 29.610 30.300 -0.053 0.000 0.832 23 R HN 0.149 nan 8.270 nan 0.000 0.430 24 L N 1.359 122.566 121.223 -0.026 0.000 2.197 24 L HA -0.195 4.145 4.340 0.000 0.000 0.215 24 L C 2.454 179.313 176.870 -0.018 0.000 1.095 24 L CA 1.983 56.812 54.840 -0.019 0.000 0.764 24 L CB -0.538 41.512 42.059 -0.015 0.000 0.897 24 L HN 0.250 nan 8.230 nan 0.000 0.436 25 R N -0.572 119.917 120.500 -0.020 0.000 2.075 25 R HA -0.111 4.229 4.340 0.000 0.000 0.232 25 R C 2.164 178.451 176.300 -0.022 0.000 1.126 25 R CA 1.584 57.672 56.100 -0.019 0.000 0.963 25 R CB -0.250 30.038 30.300 -0.020 0.000 0.858 25 R HN 0.485 nan 8.270 nan 0.000 0.435 26 N N 0.619 119.305 118.700 -0.024 0.000 2.062 26 N HA -0.189 4.551 4.740 0.000 0.000 0.191 26 N C 1.484 176.981 175.510 -0.021 0.000 1.042 26 N CA 1.395 54.430 53.050 -0.025 0.000 0.845 26 N CB -0.307 38.165 38.487 -0.024 0.000 1.024 26 N HN 0.217 nan 8.380 nan 0.000 0.424 27 K N 1.140 121.529 120.400 -0.019 0.000 2.127 27 K HA -0.237 4.083 4.320 0.000 0.000 0.212 27 K C 1.911 178.502 176.600 -0.014 0.000 1.050 27 K CA 1.816 58.093 56.287 -0.015 0.000 0.929 27 K CB -0.134 32.357 32.500 -0.014 0.000 0.715 27 K HN 0.147 nan 8.250 nan 0.000 0.457 28 A N 1.183 123.994 122.820 -0.015 0.000 1.828 28 A HA -0.189 4.131 4.320 0.000 0.000 0.215 28 A C 1.954 179.529 177.584 -0.015 0.000 1.203 28 A CA 1.973 54.002 52.037 -0.014 0.000 0.614 28 A CB -0.610 18.382 19.000 -0.014 0.000 0.844 28 A HN 0.378 nan 8.150 nan 0.000 0.445 29 K N -0.142 120.246 120.400 -0.019 0.000 2.077 29 K HA -0.252 4.068 4.320 0.000 0.000 0.213 29 K C 2.178 178.766 176.600 -0.020 0.000 1.051 29 K CA 2.120 58.394 56.287 -0.022 0.000 0.929 29 K CB -0.282 32.200 32.500 -0.030 0.000 0.715 29 K HN 0.437 nan 8.250 nan 0.000 0.451 30 K N 0.541 120.930 120.400 -0.019 0.000 1.991 30 K HA -0.134 4.186 4.320 0.000 0.000 0.212 30 K C 2.355 178.947 176.600 -0.013 0.000 1.049 30 K CA 1.867 58.144 56.287 -0.016 0.000 0.932 30 K CB -0.211 32.280 32.500 -0.014 0.000 0.717 30 K HN 0.045 nan 8.250 nan 0.000 0.441 31 S N 1.053 116.746 115.700 -0.011 0.000 2.390 31 S HA -0.321 4.149 4.470 0.000 0.000 0.234 31 S C 2.116 176.711 174.600 -0.009 0.000 1.063 31 S CA 1.706 59.901 58.200 -0.009 0.000 1.108 31 S CB -0.614 62.581 63.200 -0.009 0.000 0.975 31 S HN 0.514 nan 8.310 nan 0.000 0.442 32 A N 1.619 124.433 122.820 -0.010 0.000 1.851 32 A HA -0.127 4.193 4.320 0.000 0.000 0.216 32 A C 2.089 179.667 177.584 -0.009 0.000 1.195 32 A CA 1.750 53.781 52.037 -0.009 0.000 0.622 32 A CB -1.012 17.982 19.000 -0.011 0.000 0.831 32 A HN 0.477 nan 8.150 nan 0.000 0.444 33 I N -0.281 120.283 120.570 -0.011 0.000 2.103 33 I HA -0.435 3.735 4.170 0.000 0.000 0.241 33 I C 2.558 178.671 176.117 -0.008 0.000 1.036 33 I CA 2.355 63.649 61.300 -0.010 0.000 1.300 33 I CB -0.570 37.422 38.000 -0.012 0.000 1.010 33 I HN 0.383 nan 8.210 nan 0.000 0.406 34 K N 0.285 120.681 120.400 -0.007 0.000 1.977 34 K HA -0.183 4.137 4.320 0.000 0.000 0.218 34 K C 2.078 178.675 176.600 -0.005 0.000 1.051 34 K CA 2.340 58.624 56.287 -0.006 0.000 0.953 34 K CB -0.744 31.753 32.500 -0.005 0.000 0.727 34 K HN 0.307 nan 8.250 nan 0.000 0.445 35 T N 2.432 116.983 114.554 -0.005 0.000 2.624 35 T HA -0.223 4.127 4.350 0.000 0.000 0.266 35 T C 1.891 176.589 174.700 -0.004 0.000 1.050 35 T CA 1.708 63.806 62.100 -0.004 0.000 1.163 35 T CB -0.423 68.443 68.868 -0.005 0.000 0.861 35 T HN 0.134 nan 8.240 nan 0.000 0.443 36 L N 0.495 121.715 121.223 -0.005 0.000 1.994 36 L HA -0.124 4.216 4.340 0.000 0.000 0.208 36 L C 2.939 179.806 176.870 -0.004 0.000 1.071 36 L CA 1.271 56.108 54.840 -0.004 0.000 0.745 36 L CB -0.921 41.135 42.059 -0.005 0.000 0.892 36 L HN 0.264 nan 8.230 nan 0.000 0.431 37 S N 0.183 115.881 115.700 -0.004 0.000 2.389 37 S HA -0.288 4.182 4.470 0.000 0.000 0.229 37 S C 1.847 176.445 174.600 -0.003 0.000 1.048 37 S CA 1.859 60.057 58.200 -0.003 0.000 1.117 37 S CB -0.293 62.905 63.200 -0.004 0.000 1.020 37 S HN 0.352 nan 8.310 nan 0.000 0.430 38 K N 1.127 121.525 120.400 -0.003 0.000 1.980 38 K HA -0.178 4.142 4.320 0.000 0.000 0.223 38 K C 2.205 178.804 176.600 -0.002 0.000 1.052 38 K CA 1.234 57.519 56.287 -0.002 0.000 0.974 38 K CB -0.366 32.133 32.500 -0.002 0.000 0.734 38 K HN 0.062 nan 8.250 nan 0.000 0.447 39 K N 0.373 120.772 120.400 -0.002 0.000 2.091 39 K HA -0.324 3.996 4.320 0.000 0.000 0.225 39 K C 2.163 178.762 176.600 -0.002 0.000 1.028 39 K CA 2.274 58.560 56.287 -0.002 0.000 0.965 39 K CB -0.747 31.752 32.500 -0.003 0.000 0.786 39 K HN 0.352 nan 8.250 nan 0.000 0.459 40 A N 0.778 123.596 122.820 -0.002 0.000 1.892 40 A HA -0.197 4.123 4.320 0.000 0.000 0.218 40 A C 2.393 179.976 177.584 -0.002 0.000 1.188 40 A CA 2.085 54.121 52.037 -0.002 0.000 0.631 40 A CB -0.594 18.405 19.000 -0.002 0.000 0.822 40 A HN 0.391 nan 8.150 nan 0.000 0.447 41 I N -1.124 119.445 120.570 -0.002 0.000 2.142 41 I HA -0.250 3.920 4.170 0.000 0.000 0.240 41 I C 2.589 178.706 176.117 -0.001 0.000 1.078 41 I CA 1.364 62.663 61.300 -0.001 0.000 1.343 41 I CB -0.404 37.596 38.000 -0.001 0.000 1.046 41 I HN 0.280 nan 8.210 nan 0.000 0.405 42 Q N 0.697 120.496 119.800 -0.001 0.000 2.449 42 Q HA -0.145 4.195 4.340 0.000 0.000 0.214 42 Q C 1.955 177.954 176.000 -0.001 0.000 0.986 42 Q CA 1.371 57.173 55.803 -0.001 0.000 0.893 42 Q CB -0.083 28.654 28.738 -0.001 0.000 0.940 42 Q HN 0.584 nan 8.270 nan 0.000 0.477 43 L N -1.878 119.344 121.223 -0.001 0.000 2.286 43 L HA 0.100 4.440 4.340 0.000 0.000 0.203 43 L C 2.182 179.052 176.870 -0.001 0.000 1.068 43 L CA 0.715 55.554 54.840 -0.001 0.000 0.811 43 L CB -0.489 41.569 42.059 -0.001 0.000 0.989 43 L HN -0.003 nan 8.230 nan 0.000 0.467 44 A N -0.571 122.248 122.820 -0.001 0.000 2.015 44 A HA -0.194 4.126 4.320 0.000 0.000 0.219 44 A C 2.217 179.801 177.584 -0.001 0.000 1.163 44 A CA 1.074 53.110 52.037 -0.001 0.000 0.646 44 A CB -0.350 18.649 19.000 -0.001 0.000 0.806 44 A HN 0.321 nan 8.150 nan 0.000 0.448 45 Q N 0.560 120.360 119.800 -0.001 0.000 2.002 45 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 45 Q C 1.372 177.372 176.000 -0.001 0.000 0.988 45 Q CA 2.137 57.939 55.803 -0.001 0.000 0.843 45 Q CB -0.391 28.346 28.738 -0.001 0.000 0.908 45 Q HN 0.786 nan 8.270 nan 0.000 0.420 46 E N -0.896 119.303 120.200 -0.001 0.000 2.512 46 E HA 0.094 4.444 4.350 0.000 0.000 0.195 46 E C 0.536 177.136 176.600 -0.001 0.000 1.083 46 E CA 0.318 56.718 56.400 -0.001 0.000 0.873 46 E CB -0.212 29.488 29.700 -0.001 0.000 0.897 46 E HN 0.604 nan 8.360 nan 0.000 0.514 47 G N 2.473 111.272 108.800 -0.001 0.000 2.249 47 G HA2 -0.341 3.619 3.960 0.000 0.000 0.273 47 G HA3 -0.341 3.619 3.960 0.000 0.000 0.273 47 G C 0.119 175.019 174.900 -0.001 0.000 1.036 47 G CA 0.281 45.380 45.100 -0.001 0.000 0.824 47 G HN 0.229 nan 8.290 nan 0.000 0.504 48 K N 0.279 120.678 120.400 -0.001 0.000 2.535 48 K HA 0.561 4.881 4.320 0.000 0.000 0.242 48 K C 1.966 178.565 176.600 -0.001 0.000 1.210 48 K CA 0.120 56.406 56.287 -0.001 0.000 1.178 48 K CB 0.340 32.840 32.500 -0.001 0.000 1.778 48 K HN 0.374 nan 8.250 nan 0.000 0.372 49 A N 1.804 124.623 122.820 -0.001 0.000 1.929 49 A HA -0.294 4.026 4.320 0.000 0.000 0.221 49 A C 1.922 179.505 177.584 -0.001 0.000 1.211 49 A CA 1.633 53.669 52.037 -0.001 0.000 0.657 49 A CB -0.187 18.813 19.000 -0.001 0.000 0.827 49 A HN 0.568 nan 8.150 nan 0.000 0.462 50 E N -0.293 119.907 120.200 -0.001 0.000 2.081 50 E HA -0.284 4.066 4.350 0.000 0.000 0.235 50 E C 1.974 178.574 176.600 -0.001 0.000 1.043 50 E CA 2.064 58.464 56.400 -0.001 0.000 0.924 50 E CB -0.634 29.066 29.700 -0.001 0.000 0.821 50 E HN 0.962 nan 8.360 nan 0.000 0.517 51 E N 0.289 120.489 120.200 -0.001 0.000 2.358 51 E HA 0.056 4.406 4.350 0.000 0.000 0.195 51 E C 1.951 178.550 176.600 -0.001 0.000 1.010 51 E CA 0.771 57.170 56.400 -0.001 0.000 0.856 51 E CB -0.042 29.657 29.700 -0.001 0.000 0.795 51 E HN 0.207 nan 8.360 nan 0.000 0.504 52 A N 2.092 124.911 122.820 -0.001 0.000 1.883 52 A HA -0.128 4.192 4.320 0.000 0.000 0.217 52 A C 2.251 179.834 177.584 -0.001 0.000 1.186 52 A CA 1.217 53.254 52.037 -0.001 0.000 0.624 52 A CB -0.688 18.312 19.000 -0.001 0.000 0.822 52 A HN 0.272 nan 8.150 nan 0.000 0.444 53 L N -0.844 120.378 121.223 -0.001 0.000 2.005 53 L HA -0.190 4.150 4.340 0.000 0.000 0.207 53 L C 2.565 179.434 176.870 -0.001 0.000 1.072 53 L CA 1.714 56.553 54.840 -0.001 0.000 0.744 53 L CB -0.474 41.584 42.059 -0.001 0.000 0.895 53 L HN 0.340 nan 8.230 nan 0.000 0.433 54 K N 0.065 120.464 120.400 -0.001 0.000 2.127 54 K HA -0.250 4.070 4.320 0.000 0.000 0.212 54 K C 1.940 178.538 176.600 -0.002 0.000 1.050 54 K CA 1.684 57.970 56.287 -0.002 0.000 0.929 54 K CB -0.286 32.214 32.500 -0.002 0.000 0.715 54 K HN 0.341 nan 8.250 nan 0.000 0.457 55 I N 0.273 120.842 120.570 -0.002 0.000 2.585 55 I HA -0.168 4.002 4.170 0.000 0.000 0.254 55 I C 2.523 178.638 176.117 -0.003 0.000 1.129 55 I CA 0.372 61.671 61.300 -0.003 0.000 1.455 55 I CB -0.142 37.857 38.000 -0.002 0.000 1.111 55 I HN 0.260 nan 8.210 nan 0.000 0.433 56 M N 1.304 120.902 119.600 -0.002 0.000 2.106 56 M HA -0.280 4.200 4.480 0.000 0.000 0.259 56 M C 2.411 178.710 176.300 -0.002 0.000 1.068 56 M CA 2.006 57.305 55.300 -0.002 0.000 1.100 56 M CB -0.277 32.322 32.600 -0.002 0.000 1.351 56 M HN 0.117 nan 8.290 nan 0.000 0.404 57 R N 0.253 120.752 120.500 -0.002 0.000 2.103 57 R HA -0.171 4.169 4.340 0.000 0.000 0.242 57 R C 2.242 178.540 176.300 -0.003 0.000 1.142 57 R CA 2.042 58.140 56.100 -0.002 0.000 0.960 57 R CB -0.359 29.939 30.300 -0.002 0.000 0.858 57 R HN 0.489 nan 8.270 nan 0.000 0.439 58 K N 0.266 120.664 120.400 -0.003 0.000 1.984 58 K HA -0.053 4.267 4.320 0.000 0.000 0.209 58 K C 2.310 178.907 176.600 -0.005 0.000 1.046 58 K CA 1.257 57.541 56.287 -0.004 0.000 0.934 58 K CB -0.294 32.203 32.500 -0.004 0.000 0.717 58 K HN 0.144 nan 8.250 nan 0.000 0.438 59 A N 1.885 124.702 122.820 -0.005 0.000 1.903 59 A HA -0.326 3.994 4.320 0.000 0.000 0.219 59 A C 2.118 179.698 177.584 -0.006 0.000 1.191 59 A CA 2.182 54.215 52.037 -0.006 0.000 0.638 59 A CB -0.753 18.244 19.000 -0.005 0.000 0.823 59 A HN 0.492 nan 8.150 nan 0.000 0.451 60 E N -0.380 119.817 120.200 -0.005 0.000 2.026 60 E HA -0.269 4.081 4.350 0.000 0.000 0.206 60 E C 2.271 178.868 176.600 -0.005 0.000 1.028 60 E CA 1.996 58.394 56.400 -0.004 0.000 0.845 60 E CB -0.328 29.371 29.700 -0.002 0.000 0.772 60 E HN 0.605 nan 8.360 nan 0.000 0.462 61 S N 0.055 115.752 115.700 -0.006 0.000 2.369 61 S HA -0.224 4.246 4.470 0.000 0.000 0.225 61 S C 2.148 176.741 174.600 -0.011 0.000 1.043 61 S CA 1.672 59.868 58.200 -0.007 0.000 1.074 61 S CB -0.579 62.617 63.200 -0.006 0.000 0.962 61 S HN 0.421 nan 8.310 nan 0.000 0.433 62 L N 0.549 121.765 121.223 -0.011 0.000 2.081 62 L HA -0.153 4.187 4.340 0.000 0.000 0.212 62 L C 2.416 179.275 176.870 -0.018 0.000 1.080 62 L CA 1.689 56.520 54.840 -0.015 0.000 0.754 62 L CB -0.486 41.565 42.059 -0.013 0.000 0.893 62 L HN 0.471 nan 8.230 nan 0.000 0.433 63 I N -0.752 119.809 120.570 -0.015 0.000 2.094 63 I HA -0.311 3.859 4.170 0.000 0.000 0.234 63 I C 2.190 178.295 176.117 -0.020 0.000 1.063 63 I CA 1.343 62.633 61.300 -0.016 0.000 1.328 63 I CB -0.565 37.429 38.000 -0.010 0.000 1.058 63 I HN 0.239 nan 8.210 nan 0.000 0.400 64 D N 1.150 121.542 120.400 -0.013 0.000 2.172 64 D HA -0.219 4.421 4.640 0.000 0.000 0.196 64 D C 2.138 178.425 176.300 -0.023 0.000 0.999 64 D CA 1.463 55.457 54.000 -0.011 0.000 0.856 64 D CB -0.111 40.687 40.800 -0.004 0.000 0.934 64 D HN 0.354 nan 8.370 nan 0.000 0.453 65 K N 0.304 120.688 120.400 -0.026 0.000 2.057 65 K HA -0.056 4.264 4.320 0.000 0.000 0.206 65 K C 2.154 178.718 176.600 -0.061 0.000 1.050 65 K CA 0.954 57.220 56.287 -0.035 0.000 0.935 65 K CB -0.046 32.438 32.500 -0.027 0.000 0.715 65 K HN 0.010 nan 8.250 nan 0.000 0.439 66 A N 1.319 124.102 122.820 -0.062 0.000 1.972 66 A HA -0.076 4.244 4.320 0.000 0.000 0.219 66 A C 2.227 179.719 177.584 -0.154 0.000 1.169 66 A CA 1.676 53.660 52.037 -0.088 0.000 0.635 66 A CB -0.455 18.507 19.000 -0.064 0.000 0.810 66 A HN 0.330 nan 8.150 nan 0.000 0.446 67 A N -0.824 121.919 122.820 -0.129 0.000 2.168 67 A HA 0.021 4.341 4.320 0.000 0.000 0.215 67 A C 1.932 179.337 177.584 -0.298 0.000 1.152 67 A CA 1.841 53.772 52.037 -0.177 0.000 0.716 67 A CB -0.281 18.704 19.000 -0.025 0.000 0.794 67 A HN 0.376 nan 8.150 nan 0.000 0.465 68 K N 0.331 120.617 120.400 -0.190 0.000 2.002 68 K HA 0.012 4.332 4.320 0.000 0.000 0.209 68 K C 1.341 177.808 176.600 -0.221 0.000 1.048 68 K CA 1.322 57.542 56.287 -0.111 0.000 0.930 68 K CB -0.721 31.746 32.500 -0.056 0.000 0.714 68 K HN 0.407 nan 8.250 nan 0.000 0.438 69 G N -1.195 107.426 108.800 -0.299 0.000 2.543 69 G HA2 0.176 4.136 3.960 0.000 0.000 0.267 69 G HA3 0.176 4.136 3.960 0.000 0.000 0.267 69 G C -0.453 174.084 174.900 -0.604 0.000 1.406 69 G CA 0.024 44.968 45.100 -0.260 0.000 1.048 69 G HN 0.260 nan 8.290 nan 0.000 0.548 70 S N -1.333 114.249 115.700 -0.198 0.000 2.849 70 S HA 0.236 4.706 4.470 0.000 0.000 0.244 70 S C 0.866 175.430 174.600 -0.060 0.000 1.297 70 S CA 0.051 58.238 58.200 -0.022 0.000 1.241 70 S CB 0.350 63.637 63.200 0.146 0.000 0.958 70 S HN 0.351 nan 8.310 nan 0.000 0.489 71 T N 1.141 115.603 114.554 -0.152 0.000 3.039 71 T HA 0.366 4.716 4.350 0.000 0.000 0.250 71 T C 1.170 175.837 174.700 -0.056 0.000 1.052 71 T CA 0.290 62.342 62.100 -0.081 0.000 1.125 71 T CB -0.033 68.784 68.868 -0.085 0.000 0.908 71 T HN 0.421 nan 8.240 nan 0.000 0.473 72 L N -1.970 119.204 121.223 -0.081 0.000 2.658 72 L HA 0.284 4.624 4.340 0.000 0.000 0.222 72 L C 0.799 177.705 176.870 0.060 0.000 1.033 72 L CA -0.106 54.724 54.840 -0.017 0.000 0.949 72 L CB -0.001 42.041 42.059 -0.028 0.000 1.698 72 L HN 0.212 nan 8.230 nan 0.000 0.498 73 H N 1.396 120.464 119.070 -0.004 0.000 1.452 73 H HA -0.229 4.327 4.556 -0.000 0.000 0.090 73 H C 0.440 175.767 175.328 -0.003 0.000 2.848 73 H CA 1.340 57.386 56.048 -0.003 0.000 1.901 73 H CB -0.428 29.332 29.762 -0.003 0.000 2.257 73 H HN 0.034 nan 8.280 nan 0.000 0.961 74 K N -1.102 119.401 120.400 0.172 0.000 2.373 74 K HA -0.234 4.086 4.320 0.000 0.000 0.170 74 K C 1.098 177.731 176.600 0.055 0.000 1.479 74 K CA 1.640 57.968 56.287 0.069 0.000 0.737 74 K CB -1.182 31.349 32.500 0.051 0.000 0.601 74 K HN 0.774 nan 8.250 nan 0.000 0.972 75 N N 0.627 119.346 118.700 0.033 0.000 2.336 75 N HA 0.120 4.860 4.740 0.000 0.000 0.189 75 N C 1.312 176.835 175.510 0.021 0.000 1.113 75 N CA 0.814 53.878 53.050 0.023 0.000 0.858 75 N CB 0.065 38.560 38.487 0.014 0.000 0.970 75 N HN 0.510 nan 8.380 nan 0.000 0.471 76 A N 1.369 124.205 122.820 0.027 0.000 1.873 76 A HA 0.097 4.417 4.320 0.000 0.000 0.215 76 A C 2.408 180.001 177.584 0.015 0.000 1.186 76 A CA 1.573 53.622 52.037 0.020 0.000 0.616 76 A CB -0.688 18.326 19.000 0.023 0.000 0.823 76 A HN 0.284 nan 8.150 nan 0.000 0.442 77 A N 0.079 122.910 122.820 0.018 0.000 1.883 77 A HA 0.088 4.408 4.320 0.000 0.000 0.217 77 A C 2.535 180.125 177.584 0.009 0.000 1.186 77 A CA 2.387 54.430 52.037 0.010 0.000 0.624 77 A CB -1.159 17.848 19.000 0.012 0.000 0.822 77 A HN 1.114 nan 8.150 nan 0.000 0.444 78 A N -0.313 122.515 122.820 0.014 0.000 1.883 78 A HA -0.209 4.111 4.320 0.000 0.000 0.217 78 A C 2.243 179.832 177.584 0.007 0.000 1.186 78 A CA 1.637 53.681 52.037 0.011 0.000 0.624 78 A CB -0.551 18.456 19.000 0.012 0.000 0.822 78 A HN 0.566 nan 8.150 nan 0.000 0.444 79 R N -0.538 119.967 120.500 0.008 0.000 2.122 79 R HA -0.199 4.141 4.340 0.000 0.000 0.236 79 R C 2.484 178.786 176.300 0.004 0.000 1.129 79 R CA 1.864 57.967 56.100 0.005 0.000 0.925 79 R CB -0.554 29.750 30.300 0.006 0.000 0.850 79 R HN 0.570 nan 8.270 nan 0.000 0.431 80 R N 1.204 121.706 120.500 0.003 0.000 2.143 80 R HA -0.219 4.121 4.340 0.000 0.000 0.239 80 R C 2.302 178.602 176.300 0.001 0.000 1.126 80 R CA 1.966 58.067 56.100 0.001 0.000 0.927 80 R CB -0.644 29.656 30.300 -0.000 0.000 0.860 80 R HN 0.307 nan 8.270 nan 0.000 0.433 81 K N 0.603 121.004 120.400 0.001 0.000 2.034 81 K HA -0.198 4.122 4.320 0.000 0.000 0.214 81 K C 2.463 179.064 176.600 0.001 0.000 1.051 81 K CA 1.905 58.193 56.287 0.001 0.000 0.931 81 K CB -0.398 32.103 32.500 0.002 0.000 0.715 81 K HN 0.110 nan 8.250 nan 0.000 0.446 82 S N 0.720 116.422 115.700 0.002 0.000 2.378 82 S HA -0.205 4.265 4.470 0.000 0.000 0.221 82 S C 1.919 176.519 174.600 0.001 0.000 1.037 82 S CA 1.534 59.736 58.200 0.002 0.000 1.069 82 S CB -0.183 63.018 63.200 0.003 0.000 1.006 82 S HN 0.234 nan 8.310 nan 0.000 0.423 83 R N 0.358 120.859 120.500 0.001 0.000 2.185 83 R HA -0.097 4.243 4.340 0.000 0.000 0.247 83 R C 2.359 178.659 176.300 0.000 0.000 1.159 83 R CA 1.483 57.584 56.100 0.001 0.000 0.988 83 R CB -0.501 29.799 30.300 0.001 0.000 0.871 83 R HN 0.456 nan 8.270 nan 0.000 0.458 84 L N 0.232 121.455 121.223 0.000 0.000 2.022 84 L HA -0.102 4.238 4.340 0.000 0.000 0.204 84 L C 2.278 179.148 176.870 -0.000 0.000 1.076 84 L CA 1.255 56.095 54.840 -0.000 0.000 0.749 84 L CB -0.140 41.918 42.059 -0.001 0.000 0.903 84 L HN 0.237 nan 8.230 nan 0.000 0.439 85 M N -0.784 118.816 119.600 -0.000 0.000 2.337 85 M HA -0.261 4.219 4.480 0.000 0.000 0.261 85 M C 2.100 178.401 176.300 0.000 0.000 1.067 85 M CA 1.241 56.541 55.300 0.000 0.000 1.074 85 M CB -0.482 32.118 32.600 0.000 0.000 1.395 85 M HN 0.209 nan 8.290 nan 0.000 0.431 86 R N 1.290 121.790 120.500 0.000 0.000 2.124 86 R HA -0.053 4.287 4.340 0.000 0.000 0.215 86 R C 1.849 178.149 176.300 0.000 0.000 1.145 86 R CA 1.813 57.913 56.100 0.000 0.000 0.898 86 R CB -0.474 29.826 30.300 0.001 0.000 0.790 86 R HN 0.138 nan 8.270 nan 0.000 0.458 87 K N -0.397 120.003 120.400 -0.000 0.000 2.163 87 K HA -0.226 4.094 4.320 0.000 0.000 0.210 87 K C 1.963 178.562 176.600 -0.000 0.000 1.048 87 K CA 1.930 58.217 56.287 -0.000 0.000 0.928 87 K CB -0.503 31.997 32.500 -0.000 0.000 0.716 87 K HN 0.070 nan 8.250 nan 0.000 0.459 88 V N 0.960 120.874 119.914 -0.000 0.000 2.270 88 V HA -0.237 3.883 4.120 0.000 0.000 0.245 88 V C 2.472 178.566 176.094 -0.000 0.000 1.043 88 V CA 1.752 64.051 62.300 -0.001 0.000 1.014 88 V CB -0.483 31.340 31.823 -0.001 0.000 0.645 88 V HN 0.332 nan 8.190 nan 0.000 0.447 89 R N -0.399 120.101 120.500 -0.000 0.000 2.083 89 R HA -0.219 4.121 4.340 0.000 0.000 0.237 89 R C 2.428 178.728 176.300 -0.000 0.000 1.137 89 R CA 2.055 58.155 56.100 -0.000 0.000 0.951 89 R CB -0.257 30.043 30.300 0.000 0.000 0.851 89 R HN 0.609 nan 8.270 nan 0.000 0.434 90 Q N 0.291 120.091 119.800 -0.000 0.000 1.985 90 Q HA -0.206 4.134 4.340 0.000 0.000 0.207 90 Q C 2.326 178.326 176.000 -0.000 0.000 0.996 90 Q CA 1.996 57.800 55.803 -0.000 0.000 0.851 90 Q CB -0.240 28.498 28.738 0.000 0.000 0.921 90 Q HN 0.383 nan 8.270 nan 0.000 0.418 91 L N 0.486 121.708 121.223 -0.000 0.000 2.127 91 L HA -0.203 4.137 4.340 0.000 0.000 0.211 91 L C 2.202 179.072 176.870 -0.000 0.000 1.089 91 L CA 0.708 55.548 54.840 -0.000 0.000 0.757 91 L CB -0.277 41.782 42.059 -0.000 0.000 0.899 91 L HN 0.309 nan 8.230 nan 0.000 0.434 92 L N -0.378 120.845 121.223 -0.000 0.000 2.549 92 L HA -0.096 4.244 4.340 0.000 0.000 0.229 92 L C 0.846 177.716 176.870 -0.000 0.000 1.158 92 L CA 0.301 55.141 54.840 -0.000 0.000 0.842 92 L CB -0.200 41.859 42.059 -0.000 0.000 0.952 92 L HN 0.207 nan 8.230 nan 0.000 0.452 93 E N 0.992 121.192 120.200 -0.000 0.000 2.148 93 E HA 0.198 4.548 4.350 0.000 0.000 0.308 93 E C 0.397 176.997 176.600 -0.000 0.000 1.278 93 E CA 0.068 56.468 56.400 -0.000 0.000 1.368 93 E CB 0.441 30.141 29.700 -0.000 0.000 1.229 93 E HN 0.207 nan 8.360 nan 0.000 0.494 94 A N 0.390 123.210 122.820 -0.000 0.000 2.579 94 A HA 0.525 4.845 4.320 0.000 0.000 0.254 94 A C 0.649 178.233 177.584 -0.000 0.000 0.873 94 A CA 0.107 52.144 52.037 -0.000 0.000 1.106 94 A CB 0.120 19.120 19.000 -0.000 0.000 1.222 94 A HN 0.344 nan 8.150 nan 0.000 0.470 95 A N -1.342 121.478 122.820 -0.000 0.000 3.115 95 A HA 0.011 4.331 4.320 0.000 0.000 0.263 95 A C 1.613 179.197 177.584 -0.000 0.000 1.391 95 A CA 1.445 53.481 52.037 -0.000 0.000 0.778 95 A CB -1.719 17.281 19.000 -0.000 0.000 1.034 95 A HN 1.917 nan 8.150 nan 0.000 0.551 96 G N -0.454 108.346 108.800 -0.000 0.000 2.572 96 G HA2 0.563 4.523 3.960 0.000 0.000 0.214 96 G HA3 0.563 4.523 3.960 0.000 0.000 0.214 96 G C 1.159 176.058 174.900 -0.000 0.000 1.246 96 G CA 1.728 46.828 45.100 -0.000 0.000 0.835 96 G HN 2.619 nan 8.290 nan 0.000 0.551 97 A N -0.516 122.304 122.820 -0.000 0.000 1.937 97 A HA 0.091 4.411 4.320 0.000 0.000 0.245 97 A C -1.991 175.593 177.584 -0.000 0.000 1.310 97 A CA 0.151 52.187 52.037 -0.000 0.000 0.668 97 A CB -1.942 17.058 19.000 -0.000 0.000 1.247 97 A HN 0.310 nan 8.150 nan 0.000 0.260 98 P HA -0.069 nan 4.420 nan 0.000 0.088 98 P C 1.209 178.509 177.300 -0.000 0.000 0.712 98 P CA 0.892 63.992 63.100 -0.000 0.000 1.102 98 P CB -0.343 31.357 31.700 -0.000 0.000 1.624 99 L N 0.414 121.637 121.223 -0.000 0.000 2.263 99 L HA -0.157 4.183 4.340 0.000 0.000 0.216 99 L C 1.701 178.571 176.870 -0.000 0.000 1.111 99 L CA 1.387 56.227 54.840 -0.000 0.000 0.773 99 L CB -0.443 41.616 42.059 -0.000 0.000 0.906 99 L HN 0.363 nan 8.230 nan 0.000 0.439 100 I N -1.571 118.999 120.570 -0.000 0.000 4.442 100 I HA 0.154 4.324 4.170 0.000 0.000 0.331 100 I C 1.535 177.652 176.117 -0.000 0.000 1.364 100 I CA 0.166 61.466 61.300 -0.001 0.000 1.207 100 I CB 0.403 38.403 38.000 -0.001 0.000 1.298 100 I HN 0.203 nan 8.210 nan 0.000 0.463 101 G N 2.196 110.996 108.800 -0.000 0.000 2.453 101 G HA2 -0.334 3.626 3.960 0.000 0.000 0.313 101 G HA3 -0.334 3.626 3.960 0.000 0.000 0.313 101 G C 1.121 176.020 174.900 -0.000 0.000 0.948 101 G CA 0.666 45.766 45.100 -0.000 0.000 0.846 101 G HN 0.523 nan 8.290 nan 0.000 0.512 102 G N 0.440 109.240 108.800 -0.000 0.000 2.941 102 G HA2 0.082 4.042 3.960 0.000 0.000 0.206 102 G HA3 0.082 4.042 3.960 0.000 0.000 0.206 102 G C 1.825 176.724 174.900 -0.000 0.000 1.403 102 G CA 1.583 46.682 45.100 -0.001 0.000 0.805 102 G HN 1.220 nan 8.290 nan 0.000 0.689 103 G N 0.322 109.122 108.800 -0.001 0.000 2.404 103 G HA2 0.075 4.035 3.960 0.000 0.000 0.215 103 G HA3 0.075 4.035 3.960 0.000 0.000 0.215 103 G C 0.921 175.821 174.900 -0.000 0.000 1.174 103 G CA 0.238 45.338 45.100 -0.000 0.000 0.780 103 G HN 0.406 nan 8.290 nan 0.000 0.537 104 L N 1.809 123.032 121.223 -0.000 0.000 2.456 104 L HA 0.284 4.624 4.340 0.000 0.000 0.272 104 L C 0.470 177.340 176.870 0.000 0.000 1.189 104 L CA -0.387 54.453 54.840 0.000 0.000 0.846 104 L CB 1.123 43.182 42.059 0.000 0.000 1.111 104 L HN 0.203 nan 8.230 nan 0.000 0.475 105 S N 1.628 117.329 115.700 0.000 0.000 2.422 105 S HA 0.758 5.228 4.470 0.000 0.000 0.308 105 S C -0.275 174.325 174.600 0.000 0.000 1.097 105 S CA -0.678 57.522 58.200 0.000 0.000 1.099 105 S CB 1.636 64.837 63.200 0.001 0.000 0.976 105 S HN 0.735 nan 8.310 nan 0.000 0.471 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486