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 3nuo_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLM TQIGATLNF 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 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.119 63.100 0.032 0.000 0.800 1 P CB 0.000 31.719 31.700 0.032 0.000 0.726 2 Q N 0.853 120.668 119.800 0.025 0.000 2.325 2 Q HA 0.657 5.006 4.340 0.016 0.000 0.262 2 Q C -1.056 174.962 176.000 0.031 0.000 0.968 2 Q CA -0.603 55.214 55.803 0.024 0.000 0.877 2 Q CB 0.909 29.664 28.738 0.028 0.000 1.253 2 Q HN 0.377 nan 8.270 nan 0.000 0.448 3 I N 3.869 124.453 120.570 0.024 0.000 2.362 3 I HA 0.284 4.463 4.170 0.016 0.000 0.289 3 I C 0.552 176.685 176.117 0.026 0.000 0.994 3 I CA -0.747 60.571 61.300 0.030 0.000 1.158 3 I CB 1.745 39.755 38.000 0.018 0.000 1.315 3 I HN 0.679 nan 8.210 nan 0.000 0.451 4 T N 3.422 118.008 114.554 0.053 0.000 2.754 4 T HA 0.439 4.799 4.350 0.016 0.000 0.286 4 T C 0.471 175.169 174.700 -0.004 0.000 0.997 4 T CA -0.489 61.627 62.100 0.027 0.000 0.982 4 T CB 1.145 70.100 68.868 0.145 0.000 1.027 4 T HN 0.503 nan 8.240 nan 0.000 0.529 5 L N -0.472 120.675 121.223 -0.126 0.000 3.014 5 L HA 0.328 4.677 4.340 0.016 0.000 0.263 5 L C 1.136 177.953 176.870 -0.088 0.000 1.207 5 L CA -0.539 54.235 54.840 -0.110 0.000 1.017 5 L CB -0.136 41.830 42.059 -0.156 0.000 1.360 5 L HN 0.763 nan 8.230 nan 0.000 0.560 6 W N 1.831 123.125 121.300 -0.010 0.000 2.374 6 W HA -0.105 4.564 4.660 0.016 0.000 0.288 6 W C 1.320 177.832 176.519 -0.011 0.000 1.218 6 W CA 0.535 57.874 57.345 -0.010 0.000 1.245 6 W CB 0.163 29.618 29.460 -0.007 0.000 1.126 6 W HN 0.115 nan 8.180 nan 0.000 0.545 7 K N -0.392 120.138 120.400 0.215 0.000 2.395 7 K HA 0.545 4.875 4.320 0.016 0.000 0.245 7 K C -0.296 176.343 176.600 0.065 0.000 1.017 7 K CA -1.081 55.276 56.287 0.117 0.000 0.852 7 K CB 0.967 33.525 32.500 0.097 0.000 1.311 7 K HN -0.289 nan 8.250 nan 0.000 0.452 8 R N 1.366 121.891 120.500 0.041 0.000 2.538 8 R HA 0.057 4.406 4.340 0.016 0.000 0.282 8 R C -1.916 174.397 176.300 0.021 0.000 1.009 8 R CA -1.115 54.998 56.100 0.021 0.000 1.063 8 R CB -0.022 30.286 30.300 0.013 0.000 0.945 8 R HN 0.474 nan 8.270 nan 0.000 0.414 9 P HA 0.087 nan 4.420 nan 0.000 0.247 9 P C -0.730 176.574 177.300 0.006 0.000 1.756 9 P CA 0.154 63.260 63.100 0.010 0.000 1.117 9 P CB 0.157 31.858 31.700 0.001 0.000 1.869 10 L N 3.401 124.630 121.223 0.011 0.000 2.312 10 L HA 0.542 4.891 4.340 0.016 0.000 0.281 10 L C 0.885 177.760 176.870 0.009 0.000 1.070 10 L CA -0.877 53.967 54.840 0.008 0.000 0.805 10 L CB 1.587 43.651 42.059 0.009 0.000 1.174 10 L HN 0.130 nan 8.230 nan 0.000 0.434 11 V N -0.944 118.973 119.914 0.006 0.000 3.102 11 V HA 0.620 4.749 4.120 0.016 0.000 0.312 11 V C -0.161 175.939 176.094 0.009 0.000 1.135 11 V CA -0.672 61.633 62.300 0.010 0.000 1.022 11 V CB 1.880 33.708 31.823 0.008 0.000 1.056 11 V HN 0.651 nan 8.190 nan 0.000 0.436 12 T N 3.872 118.434 114.554 0.013 0.000 2.845 12 T HA 0.713 5.072 4.350 0.016 0.000 0.288 12 T C -0.028 174.680 174.700 0.014 0.000 0.980 12 T CA 0.039 62.146 62.100 0.011 0.000 1.071 12 T CB 0.702 69.577 68.868 0.011 0.000 0.941 12 T HN 0.963 nan 8.240 nan 0.000 0.487 13 I N -0.438 120.136 120.570 0.008 0.000 2.957 13 I HA 0.788 4.968 4.170 0.016 0.000 0.310 13 I C -0.765 175.354 176.117 0.003 0.000 1.063 13 I CA -1.315 59.989 61.300 0.008 0.000 1.033 13 I CB 2.288 40.290 38.000 0.004 0.000 1.230 13 I HN 0.369 nan 8.210 nan 0.000 0.447 14 K N 4.572 124.974 120.400 0.004 0.000 2.413 14 K HA 0.696 5.026 4.320 0.016 0.000 0.257 14 K C -1.823 174.772 176.600 -0.008 0.000 0.946 14 K CA -0.678 55.607 56.287 -0.003 0.000 0.823 14 K CB 2.107 34.607 32.500 -0.001 0.000 1.109 14 K HN 0.812 nan 8.250 nan 0.000 0.427 15 I N 2.661 123.220 120.570 -0.018 0.000 2.644 15 I HA 0.360 4.539 4.170 0.016 0.000 0.291 15 I C 0.320 176.413 176.117 -0.040 0.000 1.180 15 I CA 0.066 61.349 61.300 -0.028 0.000 1.040 15 I CB 1.781 39.761 38.000 -0.034 0.000 1.255 15 I HN 0.868 nan 8.210 nan 0.000 0.422 16 G N 4.567 113.340 108.800 -0.046 0.000 2.258 16 G HA2 -0.145 3.824 3.960 0.016 0.000 0.274 16 G HA3 -0.145 3.824 3.960 0.016 0.000 0.274 16 G C 1.064 175.941 174.900 -0.037 0.000 1.021 16 G CA 0.535 45.603 45.100 -0.053 0.000 0.798 16 G HN 2.138 nan 8.290 nan 0.000 0.507 17 G N -2.090 106.694 108.800 -0.026 0.000 2.184 17 G HA2 -0.248 3.721 3.960 0.016 0.000 0.264 17 G HA3 -0.248 3.721 3.960 0.016 0.000 0.264 17 G C 0.174 175.063 174.900 -0.019 0.000 0.975 17 G CA 1.098 46.186 45.100 -0.019 0.000 0.642 17 G HN 1.190 nan 8.290 nan 0.000 0.536 18 Q N -0.447 119.339 119.800 -0.022 0.000 2.312 18 Q HA 0.683 5.032 4.340 0.016 0.000 0.263 18 Q C 0.057 176.047 176.000 -0.016 0.000 0.995 18 Q CA -0.749 55.041 55.803 -0.021 0.000 0.853 18 Q CB 1.946 30.667 28.738 -0.027 0.000 1.300 18 Q HN 0.325 nan 8.270 nan 0.000 0.448 19 L N 2.652 123.868 121.223 -0.012 0.000 2.305 19 L HA 0.458 4.807 4.340 0.016 0.000 0.281 19 L C -0.104 176.760 176.870 -0.010 0.000 1.085 19 L CA -0.049 54.786 54.840 -0.008 0.000 0.813 19 L CB 0.635 42.691 42.059 -0.005 0.000 1.157 19 L HN 0.442 nan 8.230 nan 0.000 0.436 20 K N 2.114 122.510 120.400 -0.008 0.000 2.480 20 K HA 0.391 4.720 4.320 0.016 0.000 0.258 20 K C -1.164 175.434 176.600 -0.005 0.000 0.990 20 K CA -0.872 55.410 56.287 -0.009 0.000 0.857 20 K CB 2.774 35.266 32.500 -0.013 0.000 1.384 20 K HN 0.465 nan 8.250 nan 0.000 0.446 21 E N 0.929 121.126 120.200 -0.004 0.000 2.231 21 E HA 0.589 4.949 4.350 0.016 0.000 0.277 21 E C -1.576 175.022 176.600 -0.004 0.000 0.999 21 E CA -0.589 55.810 56.400 -0.002 0.000 0.827 21 E CB 1.410 31.110 29.700 -0.001 0.000 1.101 21 E HN 0.619 nan 8.360 nan 0.000 0.393 22 A N 3.735 126.554 122.820 -0.002 0.000 2.572 22 A HA 0.464 4.794 4.320 0.016 0.000 0.295 22 A C -1.788 175.794 177.584 -0.004 0.000 1.072 22 A CA -0.791 51.243 52.037 -0.004 0.000 0.691 22 A CB 1.355 20.352 19.000 -0.005 0.000 1.291 22 A HN 0.556 nan 8.150 nan 0.000 0.404 23 L N 1.606 122.826 121.223 -0.006 0.000 2.265 23 L HA 0.516 4.866 4.340 0.016 0.000 0.288 23 L C -0.597 176.267 176.870 -0.009 0.000 1.058 23 L CA -0.217 54.618 54.840 -0.007 0.000 0.809 23 L CB 0.448 42.501 42.059 -0.009 0.000 1.179 23 L HN 0.574 nan 8.230 nan 0.000 0.429 24 L N 5.286 126.503 121.223 -0.010 0.000 2.456 24 L HA 0.219 4.568 4.340 0.016 0.000 0.277 24 L C -0.335 176.526 176.870 -0.015 0.000 1.124 24 L CA 0.139 54.971 54.840 -0.014 0.000 0.880 24 L CB 0.087 42.136 42.059 -0.016 0.000 1.192 24 L HN 0.598 nan 8.230 nan 0.000 0.463 25 D N 1.878 122.269 120.400 -0.016 0.000 2.440 25 D HA 0.104 4.754 4.640 0.016 0.000 0.252 25 D C 1.158 177.448 176.300 -0.016 0.000 1.180 25 D CA -0.383 53.606 54.000 -0.018 0.000 0.894 25 D CB 1.458 42.246 40.800 -0.018 0.000 1.111 25 D HN 0.561 nan 8.370 nan 0.000 0.544 26 T N -0.254 114.290 114.554 -0.017 0.000 3.007 26 T HA 0.010 4.369 4.350 0.016 0.000 0.270 26 T C 1.708 176.400 174.700 -0.013 0.000 1.107 26 T CA 0.744 62.836 62.100 -0.012 0.000 1.118 26 T CB 0.055 68.918 68.868 -0.008 0.000 0.889 26 T HN 0.298 nan 8.240 nan 0.000 0.506 27 G N 0.667 109.456 108.800 -0.020 0.000 2.920 27 G HA2 0.479 4.449 3.960 0.016 0.000 0.208 27 G HA3 0.479 4.449 3.960 0.016 0.000 0.208 27 G C 0.462 175.348 174.900 -0.023 0.000 1.159 27 G CA 0.044 45.130 45.100 -0.023 0.000 0.784 27 G HN 0.821 nan 8.290 nan 0.000 0.535 28 A N 0.445 123.253 122.820 -0.019 0.000 2.276 28 A HA 0.532 4.862 4.320 0.016 0.000 0.316 28 A C 0.686 178.265 177.584 -0.009 0.000 1.229 28 A CA -0.489 51.537 52.037 -0.019 0.000 0.851 28 A CB 0.872 19.861 19.000 -0.018 0.000 1.165 28 A HN 0.043 nan 8.150 nan 0.000 0.513 29 D N 0.917 121.313 120.400 -0.006 0.000 2.117 29 D HA -0.040 4.609 4.640 0.016 0.000 0.198 29 D C -0.095 176.209 176.300 0.008 0.000 0.982 29 D CA 1.587 55.589 54.000 0.003 0.000 0.828 29 D CB 0.274 41.079 40.800 0.008 0.000 0.967 29 D HN 0.603 nan 8.370 nan 0.000 0.464 30 D N -0.593 119.812 120.400 0.008 0.000 2.527 30 D HA 0.201 4.850 4.640 0.016 0.000 0.233 30 D C -0.471 175.836 176.300 0.011 0.000 1.063 30 D CA -0.339 53.670 54.000 0.015 0.000 0.880 30 D CB 1.969 42.784 40.800 0.026 0.000 1.457 30 D HN -0.251 nan 8.370 nan 0.000 0.475 31 T N 0.595 115.159 114.554 0.016 0.000 2.870 31 T HA 0.282 4.641 4.350 0.016 0.000 0.300 31 T C -0.138 174.572 174.700 0.017 0.000 0.989 31 T CA -0.059 62.048 62.100 0.013 0.000 1.139 31 T CB 0.690 69.567 68.868 0.016 0.000 0.920 31 T HN 0.097 nan 8.240 nan 0.000 0.537 32 V N 6.036 125.954 119.914 0.008 0.000 2.577 32 V HA 0.583 4.712 4.120 0.016 0.000 0.303 32 V C -1.347 174.746 176.094 -0.002 0.000 1.042 32 V CA -0.870 61.435 62.300 0.008 0.000 0.872 32 V CB 1.249 33.073 31.823 0.002 0.000 0.998 32 V HN 0.697 nan 8.190 nan 0.000 0.423 33 I N 5.333 125.902 120.570 -0.003 0.000 2.646 33 I HA 0.476 4.655 4.170 0.016 0.000 0.299 33 I C 0.471 176.576 176.117 -0.019 0.000 1.036 33 I CA -0.590 60.702 61.300 -0.014 0.000 1.074 33 I CB 2.045 40.032 38.000 -0.023 0.000 1.258 33 I HN 0.850 nan 8.210 nan 0.000 0.430 34 E N 4.257 124.443 120.200 -0.023 0.000 2.442 34 E HA 0.022 4.382 4.350 0.016 0.000 0.260 34 E C -0.565 176.014 176.600 -0.035 0.000 1.148 34 E CA -0.472 55.913 56.400 -0.025 0.000 0.976 34 E CB 0.607 30.294 29.700 -0.022 0.000 0.967 34 E HN 0.333 nan 8.360 nan 0.000 0.454 35 E N 1.575 121.753 120.200 -0.036 0.000 2.558 35 E HA -0.004 4.355 4.350 0.016 0.000 0.255 35 E C 0.148 176.717 176.600 -0.052 0.000 0.968 35 E CA 0.819 57.191 56.400 -0.047 0.000 0.939 35 E CB 0.164 29.838 29.700 -0.043 0.000 0.921 35 E HN 0.497 nan 8.360 nan 0.000 0.477 36 M N -0.792 118.765 119.600 -0.071 0.000 2.732 36 M HA 0.392 4.881 4.480 0.016 0.000 0.272 36 M C -0.945 175.287 176.300 -0.113 0.000 1.203 36 M CA -0.894 54.357 55.300 -0.082 0.000 0.841 36 M CB 1.691 34.240 32.600 -0.085 0.000 1.685 36 M HN -0.036 nan 8.290 nan 0.000 0.492 37 S N 1.665 117.301 115.700 -0.106 0.000 2.537 37 S HA 0.773 5.253 4.470 0.016 0.000 0.275 37 S C -0.632 173.838 174.600 -0.217 0.000 1.272 37 S CA -0.643 57.483 58.200 -0.123 0.000 1.050 37 S CB 0.540 63.703 63.200 -0.061 0.000 0.961 37 S HN 0.490 nan 8.310 nan 0.000 0.496 38 L N 3.745 124.747 121.223 -0.367 0.000 2.371 38 L HA 0.565 4.915 4.340 0.016 0.000 0.262 38 L C -2.175 174.553 176.870 -0.236 0.000 1.006 38 L CA -2.191 52.367 54.840 -0.471 0.000 0.818 38 L CB 2.124 43.589 42.059 -0.990 0.000 1.354 38 L HN 0.428 nan 8.230 nan 0.000 0.415 39 P HA 0.418 nan 4.420 nan 0.000 0.277 39 P C 0.007 177.423 177.300 0.194 0.000 1.240 39 P CA 0.260 63.396 63.100 0.060 0.000 0.798 39 P CB 1.417 33.137 31.700 0.034 0.000 0.979 40 G N 1.365 110.302 108.800 0.228 0.000 2.627 40 G HA2 -0.140 3.830 3.960 0.016 0.000 0.214 40 G HA3 -0.140 3.830 3.960 0.016 0.000 0.214 40 G C -0.667 174.406 174.900 0.288 0.000 1.331 40 G CA -0.831 44.404 45.100 0.225 0.000 0.891 40 G HN 0.707 nan 8.290 nan 0.000 0.539 41 R N -0.139 120.458 120.500 0.161 0.000 2.615 41 R HA 0.551 4.901 4.340 0.016 0.000 0.270 41 R C 0.301 176.607 176.300 0.009 0.000 1.081 41 R CA 0.478 56.597 56.100 0.033 0.000 1.154 41 R CB 0.770 31.039 30.300 -0.053 0.000 1.063 41 R HN 0.780 nan 8.270 nan 0.000 0.519 42 W N 0.354 121.507 121.300 -0.246 0.000 3.062 42 W HA 0.519 5.189 4.660 0.016 0.000 0.336 42 W C -1.468 174.903 176.519 -0.247 0.000 1.224 42 W CA -1.088 55.989 57.345 -0.448 0.000 1.159 42 W CB 0.860 29.729 29.460 -0.986 0.000 1.454 42 W HN 0.527 nan 8.180 nan 0.000 0.569 43 K N 1.091 121.549 120.400 0.097 0.000 2.477 43 K HA 0.613 4.943 4.320 0.016 0.000 0.255 43 K C -2.955 173.822 176.600 0.295 0.000 0.952 43 K CA -1.802 54.502 56.287 0.028 0.000 0.826 43 K CB 2.713 35.180 32.500 -0.055 0.000 1.331 43 K HN 0.016 nan 8.250 nan 0.000 0.437 44 P HA 0.173 nan 4.420 nan 0.000 0.275 44 P C -1.359 176.019 177.300 0.131 0.000 1.228 44 P CA -0.290 62.964 63.100 0.257 0.000 0.786 44 P CB 1.092 32.938 31.700 0.243 0.000 0.927 45 K N 1.810 122.277 120.400 0.112 0.000 2.508 45 K HA 0.540 4.869 4.320 0.016 0.000 0.260 45 K C -1.001 175.657 176.600 0.098 0.000 0.949 45 K CA -0.781 55.560 56.287 0.090 0.000 0.834 45 K CB 1.561 34.111 32.500 0.083 0.000 1.365 45 K HN 0.332 nan 8.250 nan 0.000 0.437 46 M N 5.009 124.679 119.600 0.117 0.000 2.294 46 M HA 0.440 4.930 4.480 0.016 0.000 0.335 46 M C -0.332 176.132 176.300 0.273 0.000 1.079 46 M CA -0.726 54.689 55.300 0.191 0.000 0.982 46 M CB 0.876 33.576 32.600 0.166 0.000 1.651 46 M HN 0.602 nan 8.290 nan 0.000 0.437 47 I N -0.413 120.306 120.570 0.249 0.000 2.689 47 I HA 1.068 5.248 4.170 0.016 0.000 0.299 47 I C -0.280 175.709 176.117 -0.214 0.000 1.059 47 I CA -0.691 60.665 61.300 0.093 0.000 1.055 47 I CB 2.572 40.581 38.000 0.015 0.000 1.243 47 I HN 0.651 nan 8.210 nan 0.000 0.425 48 G N 1.680 110.057 108.800 -0.704 0.000 2.695 48 G HA2 0.825 4.794 3.960 0.016 0.000 0.290 48 G HA3 0.825 4.794 3.960 0.016 0.000 0.290 48 G C -0.943 173.532 174.900 -0.709 0.000 1.410 48 G CA -0.363 43.920 45.100 -1.361 0.000 0.844 48 G HN 1.187 nan 8.290 nan 0.000 0.478 49 G N -1.020 107.461 108.800 -0.531 0.000 2.565 49 G HA2 0.389 4.359 3.960 0.016 0.000 0.142 49 G HA3 0.389 4.359 3.960 0.016 0.000 0.142 49 G C -0.891 173.908 174.900 -0.168 0.000 1.181 49 G CA -0.704 44.237 45.100 -0.265 0.000 1.066 49 G HN 0.677 nan 8.290 nan 0.000 0.530 50 I N 2.450 122.956 120.570 -0.106 0.000 2.668 50 I HA 0.297 4.477 4.170 0.016 0.000 0.285 50 I C 1.712 177.793 176.117 -0.059 0.000 1.168 50 I CA 2.205 63.466 61.300 -0.064 0.000 1.424 50 I CB -0.082 37.890 38.000 -0.048 0.000 1.377 50 I HN 1.658 nan 8.210 nan 0.000 0.560 51 G N 4.181 112.962 108.800 -0.032 0.000 2.176 51 G HA2 -0.053 3.917 3.960 0.016 0.000 0.253 51 G HA3 -0.053 3.917 3.960 0.016 0.000 0.253 51 G C 0.645 175.545 174.900 0.000 0.000 0.979 51 G CA 0.204 45.295 45.100 -0.014 0.000 0.641 51 G HN 1.614 nan 8.290 nan 0.000 0.530 52 G N -1.455 107.335 108.800 -0.017 0.000 2.472 52 G HA2 0.254 4.223 3.960 0.016 0.000 0.205 52 G HA3 0.254 4.223 3.960 0.016 0.000 0.205 52 G C -0.283 174.574 174.900 -0.073 0.000 1.270 52 G CA -0.202 44.933 45.100 0.059 0.000 0.974 52 G HN 1.137 nan 8.290 nan 0.000 0.542 53 F N 0.708 120.660 119.950 0.003 0.000 2.470 53 F HA 0.787 5.322 4.527 0.014 0.000 0.329 53 F C 1.063 176.865 175.800 0.003 0.000 1.072 53 F CA -0.293 57.709 58.000 0.004 0.000 0.989 53 F CB 1.813 40.816 39.000 0.006 0.000 1.193 53 F HN 0.648 nan 8.300 nan 0.000 0.481 54 I N -0.661 120.002 120.570 0.155 0.000 2.785 54 I HA 0.530 4.709 4.170 0.016 0.000 0.302 54 I C -1.198 174.987 176.117 0.112 0.000 1.069 54 I CA -1.104 60.255 61.300 0.099 0.000 1.045 54 I CB 2.140 40.162 38.000 0.037 0.000 1.236 54 I HN 0.445 nan 8.210 nan 0.000 0.429 55 K N 4.152 124.598 120.400 0.078 0.000 2.201 55 K HA 0.643 4.972 4.320 0.016 0.000 0.278 55 K C -0.830 175.790 176.600 0.033 0.000 1.027 55 K CA -0.528 55.798 56.287 0.065 0.000 0.909 55 K CB 1.502 34.034 32.500 0.054 0.000 1.062 55 K HN 0.688 nan 8.250 nan 0.000 0.465 56 V N 0.863 120.797 119.914 0.033 0.000 3.102 56 V HA 0.618 4.748 4.120 0.016 0.000 0.312 56 V C -0.990 175.093 176.094 -0.019 0.000 1.135 56 V CA -1.268 61.032 62.300 0.000 0.000 1.022 56 V CB 1.787 33.623 31.823 0.022 0.000 1.056 56 V HN 0.769 nan 8.190 nan 0.000 0.436 57 R N 1.635 122.076 120.500 -0.097 0.000 2.294 57 R HA 0.475 4.825 4.340 0.016 0.000 0.319 57 R C -0.611 175.670 176.300 -0.033 0.000 0.984 57 R CA -0.420 55.571 56.100 -0.181 0.000 0.861 57 R CB 1.654 31.549 30.300 -0.675 0.000 1.104 57 R HN 0.886 nan 8.270 nan 0.000 0.451 58 Q N 3.580 123.393 119.800 0.023 0.000 2.331 58 Q HA 0.195 4.545 4.340 0.016 0.000 0.257 58 Q C -1.432 174.553 176.000 -0.025 0.000 0.957 58 Q CA -0.418 55.418 55.803 0.055 0.000 0.923 58 Q CB 0.692 29.473 28.738 0.072 0.000 1.212 58 Q HN 0.525 nan 8.270 nan 0.000 0.443 59 Y N 2.411 122.782 120.300 0.118 0.000 2.341 59 Y HA 0.324 4.876 4.550 0.004 0.000 0.337 59 Y C -0.112 175.834 175.900 0.077 0.000 1.014 59 Y CA -0.745 57.424 58.100 0.116 0.000 1.111 59 Y CB 1.491 40.002 38.460 0.085 0.000 1.194 59 Y HN 0.598 nan 8.280 nan 0.000 0.462 60 D N 1.480 122.003 120.400 0.206 0.000 2.326 60 D HA 0.213 4.863 4.640 0.016 0.000 0.251 60 D C -0.424 175.948 176.300 0.120 0.000 1.023 60 D CA -0.450 53.628 54.000 0.130 0.000 0.966 60 D CB 1.235 42.086 40.800 0.085 0.000 1.156 60 D HN 0.576 nan 8.370 nan 0.000 0.494 61 Q N -0.367 119.482 119.800 0.082 0.000 2.468 61 Q HA -0.163 4.187 4.340 0.016 0.000 0.289 61 Q C -0.550 175.486 176.000 0.061 0.000 1.299 61 Q CA 0.369 56.210 55.803 0.063 0.000 0.838 61 Q CB -0.923 27.849 28.738 0.057 0.000 1.195 61 Q HN 0.332 nan 8.270 nan 0.000 0.456 62 I N 1.148 121.754 120.570 0.060 0.000 2.331 62 I HA 0.331 4.511 4.170 0.016 0.000 0.292 62 I C 0.814 176.945 176.117 0.023 0.000 0.998 62 I CA -0.590 60.731 61.300 0.036 0.000 1.267 62 I CB 1.029 39.047 38.000 0.029 0.000 1.386 62 I HN 0.157 nan 8.210 nan 0.000 0.476 63 I N 6.969 127.547 120.570 0.013 0.000 2.365 63 I HA 0.361 4.541 4.170 0.016 0.000 0.291 63 I C 0.079 176.200 176.117 0.006 0.000 1.004 63 I CA -0.171 61.137 61.300 0.013 0.000 1.311 63 I CB 0.943 38.950 38.000 0.012 0.000 1.401 63 I HN 0.314 nan 8.210 nan 0.000 0.491 64 I N 5.611 126.188 120.570 0.012 0.000 2.608 64 I HA 0.311 4.490 4.170 0.016 0.000 0.295 64 I C -0.278 175.851 176.117 0.020 0.000 1.049 64 I CA -0.678 60.627 61.300 0.010 0.000 1.063 64 I CB 2.317 40.322 38.000 0.009 0.000 1.248 64 I HN 0.581 nan 8.210 nan 0.000 0.424 65 E N 6.246 126.458 120.200 0.019 0.000 2.146 65 E HA 0.515 4.875 4.350 0.016 0.000 0.282 65 E C -1.282 175.343 176.600 0.041 0.000 0.989 65 E CA -0.550 55.870 56.400 0.033 0.000 0.799 65 E CB 1.257 30.971 29.700 0.023 0.000 1.088 65 E HN 0.421 nan 8.360 nan 0.000 0.397 66 I N 3.760 124.369 120.570 0.065 0.000 2.382 66 I HA 0.272 4.452 4.170 0.016 0.000 0.285 66 I C 0.417 176.590 176.117 0.093 0.000 1.007 66 I CA -0.486 60.846 61.300 0.054 0.000 1.142 66 I CB 1.672 39.688 38.000 0.026 0.000 1.289 66 I HN 0.757 nan 8.210 nan 0.000 0.453 67 A N 4.946 127.809 122.820 0.073 0.000 2.624 67 A HA -0.115 4.214 4.320 0.016 0.000 0.302 67 A C 1.515 179.197 177.584 0.164 0.000 1.504 67 A CA 1.137 53.230 52.037 0.093 0.000 0.804 67 A CB -1.738 17.306 19.000 0.073 0.000 1.020 67 A HN 1.760 nan 8.150 nan 0.000 0.444 68 G N -2.612 106.257 108.800 0.115 0.000 2.176 68 G HA2 -0.193 3.777 3.960 0.016 0.000 0.232 68 G HA3 -0.193 3.777 3.960 0.016 0.000 0.232 68 G C -0.118 174.781 174.900 -0.001 0.000 0.986 68 G CA 0.732 45.862 45.100 0.051 0.000 0.643 68 G HN 1.580 nan 8.290 nan 0.000 0.522 69 H N 0.800 119.871 119.070 0.003 0.000 2.476 69 H HA 0.611 5.175 4.556 0.015 0.000 0.328 69 H C 0.294 175.624 175.328 0.003 0.000 1.073 69 H CA -0.310 55.740 56.048 0.003 0.000 1.229 69 H CB 1.142 30.907 29.762 0.004 0.000 1.432 69 H HN 0.165 nan 8.280 nan 0.000 0.477 70 K N 1.906 122.359 120.400 0.088 0.000 2.174 70 K HA 0.753 5.083 4.320 0.016 0.000 0.275 70 K C -0.661 175.976 176.600 0.062 0.000 1.015 70 K CA -0.671 55.651 56.287 0.058 0.000 0.933 70 K CB 1.457 33.974 32.500 0.027 0.000 1.025 70 K HN 0.669 nan 8.250 nan 0.000 0.463 71 A N 2.932 125.780 122.820 0.046 0.000 2.572 71 A HA 0.669 4.998 4.320 0.016 0.000 0.295 71 A C -1.580 176.022 177.584 0.029 0.000 1.072 71 A CA -0.748 51.312 52.037 0.038 0.000 0.691 71 A CB 1.190 20.211 19.000 0.036 0.000 1.291 71 A HN 0.758 nan 8.150 nan 0.000 0.404 72 I N 0.609 121.195 120.570 0.028 0.000 2.545 72 I HA 0.778 4.957 4.170 0.016 0.000 0.292 72 I C 0.181 176.316 176.117 0.030 0.000 1.040 72 I CA 0.278 61.594 61.300 0.028 0.000 1.068 72 I CB 2.118 40.134 38.000 0.027 0.000 1.251 72 I HN 1.228 nan 8.210 nan 0.000 0.424 73 G N 3.543 112.364 108.800 0.035 0.000 2.325 73 G HA2 0.187 4.157 3.960 0.016 0.000 0.295 73 G HA3 0.187 4.157 3.960 0.016 0.000 0.295 73 G C -1.281 173.651 174.900 0.054 0.000 1.274 73 G CA -0.613 44.511 45.100 0.040 0.000 0.857 73 G HN 0.455 nan 8.290 nan 0.000 0.499 74 T N 0.287 114.876 114.554 0.057 0.000 2.901 74 T HA 0.489 4.849 4.350 0.016 0.000 0.301 74 T C -0.101 174.644 174.700 0.076 0.000 1.012 74 T CA 0.136 62.282 62.100 0.077 0.000 1.135 74 T CB 1.188 70.097 68.868 0.068 0.000 0.936 74 T HN 0.639 nan 8.240 nan 0.000 0.539 75 V N 5.097 125.075 119.914 0.108 0.000 2.531 75 V HA 0.409 4.538 4.120 0.016 0.000 0.301 75 V C -0.121 176.060 176.094 0.144 0.000 1.034 75 V CA -0.899 61.458 62.300 0.094 0.000 0.865 75 V CB 1.607 33.463 31.823 0.056 0.000 0.995 75 V HN 0.708 nan 8.190 nan 0.000 0.424 76 L N 4.983 126.266 121.223 0.100 0.000 2.312 76 L HA 0.679 5.028 4.340 0.016 0.000 0.281 76 L C -0.594 176.323 176.870 0.079 0.000 1.070 76 L CA -0.696 54.203 54.840 0.098 0.000 0.805 76 L CB 1.648 43.742 42.059 0.059 0.000 1.174 76 L HN 0.337 nan 8.230 nan 0.000 0.434 77 V N 1.952 121.916 119.914 0.085 0.000 2.531 77 V HA 0.931 5.061 4.120 0.016 0.000 0.301 77 V C 0.310 176.397 176.094 -0.012 0.000 1.034 77 V CA -0.236 62.084 62.300 0.034 0.000 0.865 77 V CB 1.338 33.193 31.823 0.053 0.000 0.995 77 V HN 1.031 nan 8.190 nan 0.000 0.424 78 G N 5.088 113.875 108.800 -0.021 0.000 2.341 78 G HA2 0.428 4.397 3.960 0.016 0.000 0.299 78 G HA3 0.428 4.397 3.960 0.016 0.000 0.299 78 G C -3.134 171.753 174.900 -0.022 0.000 1.274 78 G CA -0.446 44.636 45.100 -0.029 0.000 0.853 78 G HN 0.389 nan 8.290 nan 0.000 0.493 79 P HA 0.195 nan 4.420 nan 0.000 0.218 79 P C 0.238 177.531 177.300 -0.012 0.000 1.793 79 P CA 0.224 63.316 63.100 -0.013 0.000 0.941 79 P CB -0.099 31.596 31.700 -0.008 0.000 1.919 80 T N 1.790 116.335 114.554 -0.014 0.000 2.884 80 T HA 0.212 4.572 4.350 0.016 0.000 0.298 80 T C -1.436 173.254 174.700 -0.016 0.000 0.998 80 T CA -1.599 60.491 62.100 -0.016 0.000 1.124 80 T CB 0.558 69.416 68.868 -0.017 0.000 0.931 80 T HN 0.011 nan 8.240 nan 0.000 0.531 81 P HA 0.128 nan 4.420 nan 0.000 0.226 81 P C -0.396 176.896 177.300 -0.014 0.000 1.153 81 P CA 0.353 63.445 63.100 -0.014 0.000 0.777 81 P CB 0.286 31.977 31.700 -0.015 0.000 0.794 82 V N 0.128 120.033 119.914 -0.015 0.000 2.808 82 V HA 0.225 4.354 4.120 0.016 0.000 0.308 82 V C -0.462 175.624 176.094 -0.014 0.000 1.099 82 V CA -1.048 61.244 62.300 -0.014 0.000 0.920 82 V CB 2.192 34.007 31.823 -0.014 0.000 1.014 82 V HN -0.139 nan 8.190 nan 0.000 0.425 83 N N 4.082 122.775 118.700 -0.012 0.000 2.497 83 N HA 0.426 5.175 4.740 0.016 0.000 0.268 83 N C -0.747 174.756 175.510 -0.011 0.000 1.171 83 N CA 0.250 53.293 53.050 -0.012 0.000 0.948 83 N CB 1.165 39.645 38.487 -0.012 0.000 1.069 83 N HN 0.525 nan 8.380 nan 0.000 0.460 84 I N 3.121 123.685 120.570 -0.011 0.000 2.436 84 I HA 0.277 4.456 4.170 0.016 0.000 0.289 84 I C -0.279 175.834 176.117 -0.007 0.000 1.010 84 I CA -0.736 60.557 61.300 -0.011 0.000 1.098 84 I CB 1.738 39.730 38.000 -0.014 0.000 1.266 84 I HN 0.164 nan 8.210 nan 0.000 0.434 85 I N 5.563 126.129 120.570 -0.008 0.000 2.301 85 I HA 0.338 4.518 4.170 0.016 0.000 0.292 85 I C 0.891 177.004 176.117 -0.007 0.000 1.046 85 I CA 0.099 61.396 61.300 -0.006 0.000 1.282 85 I CB 0.545 38.541 38.000 -0.007 0.000 1.409 85 I HN 0.605 nan 8.210 nan 0.000 0.484 86 G N 5.784 114.582 108.800 -0.003 0.000 2.535 86 G HA2 0.369 4.338 3.960 0.016 0.000 0.303 86 G HA3 0.369 4.338 3.960 0.016 0.000 0.303 86 G C 0.913 175.812 174.900 -0.002 0.000 1.237 86 G CA -0.536 44.562 45.100 -0.003 0.000 0.986 86 G HN 0.577 nan 8.290 nan 0.000 0.494 87 R N 0.117 120.616 120.500 -0.001 0.000 2.127 87 R HA -0.146 4.203 4.340 0.016 0.000 0.238 87 R C 2.375 178.677 176.300 0.003 0.000 1.134 87 R CA 1.518 57.618 56.100 -0.001 0.000 0.975 87 R CB -0.201 30.100 30.300 0.001 0.000 0.865 87 R HN 0.716 nan 8.270 nan 0.000 0.447 88 N N 1.219 119.923 118.700 0.008 0.000 2.289 88 N HA -0.185 4.564 4.740 0.016 0.000 0.184 88 N C 1.495 177.012 175.510 0.012 0.000 1.016 88 N CA 1.420 54.477 53.050 0.013 0.000 0.872 88 N CB -0.165 38.333 38.487 0.019 0.000 0.973 88 N HN 0.310 nan 8.380 nan 0.000 0.433 89 L N -0.634 120.594 121.223 0.008 0.000 2.425 89 L HA 0.257 4.606 4.340 0.016 0.000 0.215 89 L C 2.533 179.401 176.870 -0.003 0.000 1.065 89 L CA 0.052 54.896 54.840 0.007 0.000 0.842 89 L CB -0.148 41.917 42.059 0.009 0.000 1.033 89 L HN -0.022 nan 8.230 nan 0.000 0.474 90 M N 0.159 119.753 119.600 -0.010 0.000 2.213 90 M HA -0.151 4.339 4.480 0.016 0.000 0.263 90 M C 2.411 178.697 176.300 -0.023 0.000 1.062 90 M CA 2.160 57.446 55.300 -0.024 0.000 1.105 90 M CB -0.606 31.980 32.600 -0.023 0.000 1.385 90 M HN 0.413 nan 8.290 nan 0.000 0.417 91 T N -1.743 112.806 114.554 -0.010 0.000 2.833 91 T HA -0.158 4.202 4.350 0.016 0.000 0.269 91 T C 1.692 176.390 174.700 -0.004 0.000 1.054 91 T CA 0.913 63.009 62.100 -0.006 0.000 1.135 91 T CB -0.300 68.569 68.868 0.001 0.000 0.869 91 T HN 0.334 nan 8.240 nan 0.000 0.466 92 Q N 1.210 121.011 119.800 0.002 0.000 2.297 92 Q HA 0.163 4.513 4.340 0.016 0.000 0.204 92 Q C 2.355 178.366 176.000 0.018 0.000 0.962 92 Q CA 0.906 56.718 55.803 0.014 0.000 0.879 92 Q CB -0.380 28.370 28.738 0.020 0.000 0.947 92 Q HN 0.909 nan 8.270 nan 0.000 0.462 93 I N -4.235 116.327 120.570 -0.013 0.000 3.883 93 I HA 0.379 4.558 4.170 0.016 0.000 0.326 93 I C 0.817 176.886 176.117 -0.081 0.000 1.283 93 I CA 0.533 61.801 61.300 -0.052 0.000 1.161 93 I CB 0.007 37.904 38.000 -0.172 0.000 1.012 93 I HN 0.094 nan 8.210 nan 0.000 0.421 94 G N 1.770 110.547 108.800 -0.039 0.000 2.160 94 G HA2 -0.204 3.765 3.960 0.016 0.000 0.244 94 G HA3 -0.204 3.765 3.960 0.016 0.000 0.244 94 G C 0.330 175.202 174.900 -0.047 0.000 1.022 94 G CA 0.006 45.089 45.100 -0.029 0.000 0.741 94 G HN 0.940 nan 8.290 nan 0.000 0.508 95 A N 0.233 123.017 122.820 -0.059 0.000 2.401 95 A HA 0.803 5.132 4.320 0.016 0.000 0.259 95 A C 0.808 178.376 177.584 -0.027 0.000 1.103 95 A CA 1.123 53.128 52.037 -0.053 0.000 0.789 95 A CB 0.472 19.438 19.000 -0.058 0.000 1.035 95 A HN 1.872 nan 8.150 nan 0.000 0.491 96 T N 0.181 114.724 114.554 -0.019 0.000 2.906 96 T HA 0.655 5.015 4.350 0.016 0.000 0.295 96 T C -0.545 174.161 174.700 0.010 0.000 1.075 96 T CA -0.745 61.352 62.100 -0.005 0.000 1.005 96 T CB 0.946 69.808 68.868 -0.009 0.000 1.136 96 T HN 0.443 nan 8.240 nan 0.000 0.498 97 L N 2.170 123.412 121.223 0.032 0.000 2.289 97 L HA 0.536 4.886 4.340 0.016 0.000 0.285 97 L C -0.125 176.798 176.870 0.087 0.000 1.049 97 L CA -0.784 54.102 54.840 0.076 0.000 0.804 97 L CB 0.965 43.094 42.059 0.116 0.000 1.195 97 L HN 0.712 nan 8.230 nan 0.000 0.428 98 N N 4.632 123.402 118.700 0.116 0.000 2.295 98 N HA 0.632 5.381 4.740 0.016 0.000 0.293 98 N C -1.247 174.374 175.510 0.185 0.000 1.040 98 N CA -0.300 52.782 53.050 0.052 0.000 0.840 98 N CB 2.729 41.219 38.487 0.007 0.000 1.468 98 N HN 0.400 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.933 119.950 -0.029 0.000 2.286 99 F HA 0.000 4.536 4.527 0.015 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 99 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574