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 2avv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AISTVLVGPT PVNIIGRNLL 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 0.021 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 Q N 0.506 120.322 119.800 0.026 0.000 2.339 2 Q HA 0.594 4.935 4.340 0.002 0.000 0.268 2 Q C -0.560 175.462 176.000 0.037 0.000 1.027 2 Q CA -0.449 55.372 55.803 0.029 0.000 0.759 2 Q CB 2.174 30.933 28.738 0.035 0.000 1.244 2 Q HN 0.297 nan 8.270 nan 0.000 0.464 3 I N 2.779 123.369 120.570 0.033 0.000 2.312 3 I HA 0.190 4.361 4.170 0.002 0.000 0.290 3 I C 0.926 177.076 176.117 0.056 0.000 1.008 3 I CA -0.471 60.853 61.300 0.041 0.000 1.226 3 I CB 1.322 39.335 38.000 0.021 0.000 1.371 3 I HN 0.594 nan 8.210 nan 0.000 0.468 4 T N 3.682 118.294 114.554 0.096 0.000 2.726 4 T HA 0.395 4.746 4.350 0.002 0.000 0.294 4 T C 0.472 175.223 174.700 0.084 0.000 1.013 4 T CA -0.386 61.794 62.100 0.133 0.000 0.996 4 T CB 1.105 70.165 68.868 0.319 0.000 1.016 4 T HN 0.508 nan 8.240 nan 0.000 0.529 5 L N -0.716 120.497 121.223 -0.017 0.000 3.229 5 L HA 0.335 4.676 4.340 0.002 0.000 0.286 5 L C 1.063 177.839 176.870 -0.157 0.000 1.239 5 L CA -0.558 54.221 54.840 -0.101 0.000 1.035 5 L CB -0.026 41.937 42.059 -0.159 0.000 1.408 5 L HN 0.744 nan 8.230 nan 0.000 0.593 6 W N 0.754 122.048 121.300 -0.010 0.000 2.392 6 W HA -0.065 4.596 4.660 0.002 0.000 0.279 6 W C 1.231 177.744 176.519 -0.011 0.000 1.225 6 W CA 0.643 57.982 57.345 -0.010 0.000 1.233 6 W CB 0.151 29.606 29.460 -0.007 0.000 1.122 6 W HN -0.107 nan 8.180 nan 0.000 0.561 7 K N -0.006 120.504 120.400 0.183 0.000 2.400 7 K HA 0.354 4.675 4.320 0.002 0.000 0.246 7 K C -0.184 176.445 176.600 0.048 0.000 0.995 7 K CA -1.193 55.155 56.287 0.102 0.000 0.840 7 K CB 1.358 33.916 32.500 0.096 0.000 1.293 7 K HN -0.220 nan 8.250 nan 0.000 0.445 8 R N 2.072 122.588 120.500 0.027 0.000 2.538 8 R HA 0.034 4.375 4.340 0.002 0.000 0.282 8 R C -1.846 174.461 176.300 0.011 0.000 1.009 8 R CA -0.998 55.107 56.100 0.008 0.000 1.063 8 R CB -0.011 30.291 30.300 0.003 0.000 0.945 8 R HN 0.216 nan 8.270 nan 0.000 0.414 9 P HA 0.068 nan 4.420 nan 0.000 0.244 9 P C -0.743 176.557 177.300 -0.001 0.000 1.769 9 P CA 0.195 63.297 63.100 0.003 0.000 1.102 9 P CB 0.085 31.782 31.700 -0.006 0.000 1.937 10 L N 3.190 124.415 121.223 0.004 0.000 2.292 10 L HA 0.504 4.845 4.340 0.002 0.000 0.284 10 L C 0.913 177.784 176.870 0.002 0.000 1.065 10 L CA -0.792 54.048 54.840 0.001 0.000 0.806 10 L CB 1.500 43.561 42.059 0.003 0.000 1.175 10 L HN 0.119 nan 8.230 nan 0.000 0.431 11 V N -0.684 119.229 119.914 -0.001 0.000 3.141 11 V HA 0.616 4.737 4.120 0.002 0.000 0.312 11 V C -0.141 175.954 176.094 0.002 0.000 1.157 11 V CA -0.664 61.637 62.300 0.002 0.000 1.041 11 V CB 1.968 33.790 31.823 -0.001 0.000 1.071 11 V HN 0.623 nan 8.190 nan 0.000 0.441 12 T N 3.761 118.319 114.554 0.007 0.000 2.806 12 T HA 0.687 5.038 4.350 0.002 0.000 0.290 12 T C -0.011 174.694 174.700 0.008 0.000 0.966 12 T CA 0.106 62.209 62.100 0.006 0.000 1.060 12 T CB 0.544 69.417 68.868 0.008 0.000 0.927 12 T HN 0.949 nan 8.240 nan 0.000 0.485 13 I N -0.274 120.296 120.570 0.001 0.000 2.957 13 I HA 0.806 4.977 4.170 0.002 0.000 0.310 13 I C -0.698 175.417 176.117 -0.004 0.000 1.063 13 I CA -1.293 60.008 61.300 0.001 0.000 1.033 13 I CB 2.174 40.170 38.000 -0.007 0.000 1.230 13 I HN 0.322 nan 8.210 nan 0.000 0.447 14 K N 3.448 123.846 120.400 -0.004 0.000 2.463 14 K HA 0.690 5.011 4.320 0.002 0.000 0.255 14 K C -1.803 174.786 176.600 -0.018 0.000 0.942 14 K CA -0.629 55.652 56.287 -0.010 0.000 0.814 14 K CB 2.038 34.535 32.500 -0.005 0.000 1.122 14 K HN 0.678 nan 8.250 nan 0.000 0.425 15 I N 2.162 122.714 120.570 -0.030 0.000 2.644 15 I HA 0.426 4.597 4.170 0.002 0.000 0.291 15 I C 0.301 176.384 176.117 -0.056 0.000 1.180 15 I CA 0.347 61.619 61.300 -0.047 0.000 1.040 15 I CB 1.969 39.932 38.000 -0.061 0.000 1.255 15 I HN 0.749 nan 8.210 nan 0.000 0.422 16 G N 4.674 113.437 108.800 -0.062 0.000 2.168 16 G HA2 0.017 3.978 3.960 0.002 0.000 0.257 16 G HA3 0.017 3.978 3.960 0.002 0.000 0.257 16 G C 1.288 176.166 174.900 -0.035 0.000 0.997 16 G CA 0.786 45.851 45.100 -0.059 0.000 0.708 16 G HN 2.328 nan 8.290 nan 0.000 0.520 17 G N -1.531 107.253 108.800 -0.027 0.000 2.179 17 G HA2 -0.243 3.718 3.960 0.002 0.000 0.260 17 G HA3 -0.243 3.718 3.960 0.002 0.000 0.260 17 G C 0.221 175.111 174.900 -0.017 0.000 0.977 17 G CA 1.427 46.517 45.100 -0.017 0.000 0.641 17 G HN 1.532 nan 8.290 nan 0.000 0.533 18 Q N 0.019 119.805 119.800 -0.023 0.000 2.282 18 Q HA 0.701 5.042 4.340 0.002 0.000 0.260 18 Q C 0.103 176.091 176.000 -0.019 0.000 0.964 18 Q CA -0.926 54.864 55.803 -0.021 0.000 0.880 18 Q CB 0.874 29.597 28.738 -0.026 0.000 1.286 18 Q HN 0.347 nan 8.270 nan 0.000 0.445 19 L N 3.808 125.023 121.223 -0.014 0.000 2.305 19 L HA 0.467 4.808 4.340 0.002 0.000 0.281 19 L C -0.293 176.569 176.870 -0.013 0.000 1.085 19 L CA -0.060 54.774 54.840 -0.011 0.000 0.813 19 L CB 0.780 42.836 42.059 -0.006 0.000 1.157 19 L HN 0.610 nan 8.230 nan 0.000 0.436 20 K N 2.199 122.591 120.400 -0.013 0.000 2.509 20 K HA 0.406 4.727 4.320 0.002 0.000 0.266 20 K C -1.250 175.343 176.600 -0.010 0.000 0.987 20 K CA -0.926 55.353 56.287 -0.014 0.000 0.868 20 K CB 2.641 35.128 32.500 -0.021 0.000 1.421 20 K HN 0.471 nan 8.250 nan 0.000 0.444 21 E N 1.046 121.240 120.200 -0.010 0.000 2.204 21 E HA 0.639 4.990 4.350 0.002 0.000 0.276 21 E C -1.530 175.063 176.600 -0.011 0.000 0.974 21 E CA -0.629 55.767 56.400 -0.008 0.000 0.815 21 E CB 1.574 31.271 29.700 -0.006 0.000 1.119 21 E HN 0.645 nan 8.360 nan 0.000 0.393 22 A N 3.604 126.418 122.820 -0.010 0.000 2.587 22 A HA 0.486 4.807 4.320 0.002 0.000 0.293 22 A C -1.819 175.757 177.584 -0.013 0.000 1.087 22 A CA -0.790 51.239 52.037 -0.014 0.000 0.692 22 A CB 1.388 20.378 19.000 -0.016 0.000 1.291 22 A HN 0.555 nan 8.150 nan 0.000 0.407 23 L N 1.198 122.411 121.223 -0.016 0.000 2.276 23 L HA 0.539 4.880 4.340 0.002 0.000 0.286 23 L C -0.712 176.146 176.870 -0.020 0.000 1.061 23 L CA -0.233 54.597 54.840 -0.017 0.000 0.807 23 L CB 0.664 42.712 42.059 -0.018 0.000 1.177 23 L HN 0.576 nan 8.230 nan 0.000 0.429 24 L N 4.996 126.207 121.223 -0.020 0.000 2.325 24 L HA 0.279 4.620 4.340 0.002 0.000 0.284 24 L C -0.501 176.354 176.870 -0.024 0.000 1.089 24 L CA -0.075 54.751 54.840 -0.024 0.000 0.836 24 L CB 0.453 42.496 42.059 -0.026 0.000 1.184 24 L HN 0.589 nan 8.230 nan 0.000 0.444 25 D N 1.896 122.281 120.400 -0.025 0.000 2.440 25 D HA 0.110 4.751 4.640 0.002 0.000 0.252 25 D C 1.157 177.442 176.300 -0.025 0.000 1.180 25 D CA -0.391 53.593 54.000 -0.027 0.000 0.894 25 D CB 1.513 42.295 40.800 -0.029 0.000 1.111 25 D HN 0.577 nan 8.370 nan 0.000 0.544 26 T N -0.169 114.371 114.554 -0.024 0.000 3.007 26 T HA -0.005 4.347 4.350 0.002 0.000 0.270 26 T C 1.760 176.447 174.700 -0.021 0.000 1.107 26 T CA 0.804 62.893 62.100 -0.019 0.000 1.118 26 T CB 0.005 68.865 68.868 -0.013 0.000 0.889 26 T HN 0.308 nan 8.240 nan 0.000 0.506 27 G N 0.822 109.605 108.800 -0.028 0.000 2.813 27 G HA2 0.449 4.410 3.960 0.002 0.000 0.209 27 G HA3 0.449 4.410 3.960 0.002 0.000 0.209 27 G C 0.508 175.387 174.900 -0.036 0.000 1.150 27 G CA 0.065 45.146 45.100 -0.032 0.000 0.785 27 G HN 0.831 nan 8.290 nan 0.000 0.535 28 A N 0.512 123.312 122.820 -0.033 0.000 2.260 28 A HA 0.514 4.835 4.320 0.002 0.000 0.308 28 A C 0.720 178.288 177.584 -0.027 0.000 1.254 28 A CA -0.473 51.542 52.037 -0.036 0.000 0.874 28 A CB 0.758 19.737 19.000 -0.034 0.000 1.153 28 A HN 0.059 nan 8.150 nan 0.000 0.527 29 D N 1.017 121.400 120.400 -0.030 0.000 2.178 29 D HA -0.040 4.601 4.640 0.002 0.000 0.202 29 D C 0.052 176.346 176.300 -0.010 0.000 0.974 29 D CA 1.503 55.492 54.000 -0.018 0.000 0.841 29 D CB 0.289 41.079 40.800 -0.017 0.000 0.953 29 D HN 0.627 nan 8.370 nan 0.000 0.478 30 D N -0.867 119.525 120.400 -0.013 0.000 2.585 30 D HA 0.305 4.946 4.640 0.002 0.000 0.254 30 D C -0.423 175.872 176.300 -0.007 0.000 1.067 30 D CA -0.377 53.621 54.000 -0.003 0.000 1.090 30 D CB 1.378 42.179 40.800 0.002 0.000 1.408 30 D HN -0.298 nan 8.370 nan 0.000 0.554 31 T N 0.438 114.993 114.554 0.001 0.000 2.779 31 T HA 0.487 4.838 4.350 0.002 0.000 0.280 31 T C -0.794 173.905 174.700 -0.001 0.000 0.987 31 T CA -0.543 61.555 62.100 -0.003 0.000 0.966 31 T CB 1.229 70.098 68.868 0.000 0.000 0.933 31 T HN 0.119 nan 8.240 nan 0.000 0.442 32 V N 5.818 125.725 119.914 -0.012 0.000 2.623 32 V HA 0.599 4.720 4.120 0.002 0.000 0.304 32 V C -1.539 174.541 176.094 -0.022 0.000 1.054 32 V CA -0.905 61.387 62.300 -0.013 0.000 0.882 32 V CB 1.332 33.145 31.823 -0.016 0.000 1.002 32 V HN 0.700 nan 8.190 nan 0.000 0.424 33 I N 4.667 125.220 120.570 -0.028 0.000 2.493 33 I HA 0.500 4.671 4.170 0.002 0.000 0.298 33 I C 0.568 176.660 176.117 -0.041 0.000 0.998 33 I CA -0.671 60.605 61.300 -0.039 0.000 1.137 33 I CB 1.784 39.750 38.000 -0.056 0.000 1.310 33 I HN 0.693 nan 8.210 nan 0.000 0.445 34 E N 3.186 123.363 120.200 -0.039 0.000 2.436 34 E HA -0.012 4.339 4.350 0.002 0.000 0.262 34 E C -0.318 176.254 176.600 -0.047 0.000 1.063 34 E CA -0.090 56.287 56.400 -0.038 0.000 0.944 34 E CB 0.383 30.064 29.700 -0.031 0.000 0.950 34 E HN 0.384 nan 8.360 nan 0.000 0.444 35 E N 1.736 121.908 120.200 -0.047 0.000 2.765 35 E HA -0.060 4.291 4.350 0.002 0.000 0.256 35 E C -0.153 176.416 176.600 -0.052 0.000 0.935 35 E CA 0.989 57.356 56.400 -0.055 0.000 0.954 35 E CB 0.124 29.796 29.700 -0.047 0.000 0.908 35 E HN 0.298 nan 8.360 nan 0.000 0.500 36 M N -0.553 119.009 119.600 -0.063 0.000 2.732 36 M HA 0.415 4.897 4.480 0.002 0.000 0.272 36 M C -1.141 175.122 176.300 -0.061 0.000 1.203 36 M CA -0.927 54.337 55.300 -0.060 0.000 0.841 36 M CB 1.831 34.388 32.600 -0.071 0.000 1.685 36 M HN 0.050 nan 8.290 nan 0.000 0.492 37 S N 2.043 117.718 115.700 -0.042 0.000 2.455 37 S HA 0.606 5.077 4.470 0.002 0.000 0.278 37 S C -0.828 173.740 174.600 -0.053 0.000 1.216 37 S CA -0.565 57.622 58.200 -0.022 0.000 1.055 37 S CB 0.169 63.368 63.200 -0.001 0.000 0.939 37 S HN 0.513 nan 8.310 nan 0.000 0.494 38 L N 6.587 127.772 121.223 -0.063 0.000 2.409 38 L HA 0.602 4.943 4.340 0.002 0.000 0.272 38 L C -2.375 174.493 176.870 -0.004 0.000 0.980 38 L CA -1.707 53.042 54.840 -0.151 0.000 0.826 38 L CB 1.533 43.321 42.059 -0.452 0.000 1.268 38 L HN 0.336 nan 8.230 nan 0.000 0.407 39 P HA 0.600 nan 4.420 nan 0.000 0.274 39 P C -0.358 177.084 177.300 0.237 0.000 1.237 39 P CA 0.051 63.230 63.100 0.131 0.000 0.793 39 P CB 1.181 32.926 31.700 0.075 0.000 0.977 40 G N -0.138 108.827 108.800 0.274 0.000 2.484 40 G HA2 0.019 3.980 3.960 0.002 0.000 0.685 40 G HA3 0.019 3.980 3.960 0.002 0.000 0.685 40 G C -0.981 174.111 174.900 0.319 0.000 1.294 40 G CA -0.884 44.400 45.100 0.307 0.000 0.879 40 G HN 0.821 nan 8.290 nan 0.000 0.646 41 R N 0.416 121.011 120.500 0.158 0.000 2.582 41 R HA 0.619 4.961 4.340 0.002 0.000 0.271 41 R C 0.085 176.353 176.300 -0.053 0.000 1.078 41 R CA -0.032 56.062 56.100 -0.009 0.000 1.127 41 R CB 0.611 30.877 30.300 -0.056 0.000 1.038 41 R HN 1.165 nan 8.270 nan 0.000 0.500 42 W N 2.040 123.156 121.300 -0.306 0.000 3.025 42 W HA 0.474 5.135 4.660 0.001 0.000 0.343 42 W C -1.851 174.518 176.519 -0.251 0.000 1.246 42 W CA -1.097 55.963 57.345 -0.474 0.000 1.178 42 W CB 0.629 29.487 29.460 -1.004 0.000 1.463 42 W HN 0.629 nan 8.180 nan 0.000 0.578 43 K N 0.863 121.378 120.400 0.191 0.000 2.508 43 K HA 0.612 4.933 4.320 0.002 0.000 0.260 43 K C -2.975 173.838 176.600 0.356 0.000 0.949 43 K CA -1.839 54.522 56.287 0.124 0.000 0.834 43 K CB 2.721 35.224 32.500 0.004 0.000 1.365 43 K HN -0.012 nan 8.250 nan 0.000 0.437 44 P HA 0.119 nan 4.420 nan 0.000 0.275 44 P C -1.339 176.043 177.300 0.137 0.000 1.228 44 P CA -0.196 63.058 63.100 0.257 0.000 0.786 44 P CB 1.022 32.856 31.700 0.223 0.000 0.927 45 K N 2.140 122.607 120.400 0.112 0.000 2.532 45 K HA 0.495 4.816 4.320 0.002 0.000 0.265 45 K C -1.122 175.536 176.600 0.097 0.000 0.948 45 K CA -0.804 55.538 56.287 0.092 0.000 0.842 45 K CB 1.488 34.039 32.500 0.086 0.000 1.392 45 K HN 0.245 nan 8.250 nan 0.000 0.436 46 M N 4.657 124.330 119.600 0.122 0.000 2.300 46 M HA 0.441 4.922 4.480 0.002 0.000 0.348 46 M C -0.066 176.375 176.300 0.235 0.000 1.151 46 M CA -0.768 54.647 55.300 0.192 0.000 1.046 46 M CB 0.623 33.358 32.600 0.224 0.000 1.647 46 M HN 0.596 nan 8.290 nan 0.000 0.451 47 I N -0.658 120.019 120.570 0.179 0.000 2.689 47 I HA 0.968 5.139 4.170 0.002 0.000 0.299 47 I C -0.091 175.832 176.117 -0.322 0.000 1.059 47 I CA -0.861 60.439 61.300 -0.000 0.000 1.055 47 I CB 2.334 40.313 38.000 -0.034 0.000 1.243 47 I HN 0.640 nan 8.210 nan 0.000 0.425 48 G N 2.435 110.722 108.800 -0.854 0.000 2.452 48 G HA2 0.750 4.711 3.960 0.002 0.000 0.324 48 G HA3 0.750 4.711 3.960 0.002 0.000 0.324 48 G C -0.592 173.927 174.900 -0.635 0.000 1.214 48 G CA -0.548 43.664 45.100 -1.479 0.000 0.947 48 G HN 1.096 nan 8.290 nan 0.000 0.478 49 G N 0.034 108.582 108.800 -0.420 0.000 3.058 49 G HA2 0.519 4.480 3.960 0.002 0.000 0.282 49 G HA3 0.519 4.480 3.960 0.002 0.000 0.282 49 G C -0.451 174.368 174.900 -0.135 0.000 1.248 49 G CA -0.973 43.996 45.100 -0.219 0.000 0.822 49 G HN 0.653 nan 8.290 nan 0.000 0.579 50 I N 1.446 121.967 120.570 -0.081 0.000 2.648 50 I HA 0.294 4.465 4.170 0.002 0.000 0.284 50 I C 1.580 177.681 176.117 -0.027 0.000 1.153 50 I CA 1.868 63.142 61.300 -0.044 0.000 1.426 50 I CB 0.693 38.672 38.000 -0.035 0.000 1.381 50 I HN 1.120 nan 8.210 nan 0.000 0.571 51 G N 3.966 112.764 108.800 -0.002 0.000 2.234 51 G HA2 -0.073 3.889 3.960 0.002 0.000 0.235 51 G HA3 -0.073 3.889 3.960 0.002 0.000 0.235 51 G C 0.463 175.389 174.900 0.043 0.000 0.997 51 G CA 0.011 45.119 45.100 0.014 0.000 0.623 51 G HN 1.522 nan 8.290 nan 0.000 0.514 52 G N -1.423 107.411 108.800 0.057 0.000 2.315 52 G HA2 0.462 4.423 3.960 0.002 0.000 0.296 52 G HA3 0.462 4.423 3.960 0.002 0.000 0.296 52 G C -0.771 174.224 174.900 0.159 0.000 1.289 52 G CA -0.155 45.045 45.100 0.167 0.000 0.996 52 G HN 1.014 nan 8.290 nan 0.000 0.487 53 F N 0.485 120.435 119.950 0.000 0.000 2.440 53 F HA 0.824 5.352 4.527 0.002 0.000 0.328 53 F C 1.091 176.891 175.800 0.000 0.000 1.070 53 F CA -0.793 57.208 58.000 0.001 0.000 1.011 53 F CB 1.673 40.675 39.000 0.004 0.000 1.226 53 F HN 0.622 nan 8.300 nan 0.000 0.491 54 I N -0.699 119.971 120.570 0.165 0.000 2.689 54 I HA 0.558 4.729 4.170 0.002 0.000 0.299 54 I C -0.997 175.179 176.117 0.098 0.000 1.059 54 I CA -1.114 60.242 61.300 0.094 0.000 1.055 54 I CB 2.208 40.230 38.000 0.036 0.000 1.243 54 I HN 0.469 nan 8.210 nan 0.000 0.425 55 K N 4.828 125.269 120.400 0.068 0.000 2.227 55 K HA 0.660 4.981 4.320 0.002 0.000 0.280 55 K C -0.814 175.799 176.600 0.022 0.000 1.041 55 K CA -0.549 55.772 56.287 0.057 0.000 0.905 55 K CB 1.461 33.991 32.500 0.051 0.000 1.068 55 K HN 0.704 nan 8.250 nan 0.000 0.470 56 V N 0.842 120.768 119.914 0.019 0.000 3.158 56 V HA 0.619 4.740 4.120 0.002 0.000 0.311 56 V C -1.051 175.012 176.094 -0.053 0.000 1.181 56 V CA -1.295 60.989 62.300 -0.025 0.000 1.054 56 V CB 1.758 33.581 31.823 -0.000 0.000 1.085 56 V HN 0.772 nan 8.190 nan 0.000 0.446 57 R N 1.561 121.970 120.500 -0.152 0.000 2.229 57 R HA 0.462 4.803 4.340 0.002 0.000 0.328 57 R C -0.625 175.664 176.300 -0.018 0.000 1.009 57 R CA -0.380 55.567 56.100 -0.255 0.000 0.864 57 R CB 1.536 31.326 30.300 -0.849 0.000 1.085 57 R HN 0.880 nan 8.270 nan 0.000 0.453 58 Q N 3.451 123.286 119.800 0.057 0.000 2.331 58 Q HA 0.180 4.521 4.340 0.002 0.000 0.257 58 Q C -1.424 174.612 176.000 0.060 0.000 0.957 58 Q CA -0.453 55.409 55.803 0.099 0.000 0.923 58 Q CB 0.670 29.465 28.738 0.096 0.000 1.212 58 Q HN 0.505 nan 8.270 nan 0.000 0.443 59 Y N 2.711 123.077 120.300 0.111 0.000 2.342 59 Y HA 0.258 4.809 4.550 0.001 0.000 0.338 59 Y C -0.351 175.595 175.900 0.077 0.000 0.965 59 Y CA -0.896 57.274 58.100 0.117 0.000 1.159 59 Y CB 1.293 39.805 38.460 0.086 0.000 1.157 59 Y HN 0.602 nan 8.280 nan 0.000 0.486 60 D N 2.611 123.124 120.400 0.188 0.000 2.304 60 D HA 0.162 4.803 4.640 0.002 0.000 0.247 60 D C -0.202 176.170 176.300 0.120 0.000 1.089 60 D CA -0.065 54.009 54.000 0.124 0.000 0.910 60 D CB 0.860 41.709 40.800 0.081 0.000 1.199 60 D HN 0.550 nan 8.370 nan 0.000 0.426 61 Q N 0.004 119.856 119.800 0.086 0.000 2.460 61 Q HA -0.164 4.177 4.340 0.002 0.000 0.311 61 Q C -0.687 175.355 176.000 0.069 0.000 1.396 61 Q CA 0.320 56.163 55.803 0.067 0.000 0.838 61 Q CB -0.719 28.054 28.738 0.058 0.000 1.140 61 Q HN 0.395 nan 8.270 nan 0.000 0.415 62 I N 1.210 121.819 120.570 0.066 0.000 2.353 62 I HA 0.303 4.474 4.170 0.002 0.000 0.293 62 I C 0.938 177.068 176.117 0.021 0.000 0.992 62 I CA -0.549 60.776 61.300 0.042 0.000 1.268 62 I CB 1.133 39.148 38.000 0.024 0.000 1.387 62 I HN 0.220 nan 8.210 nan 0.000 0.478 63 I N 7.039 127.616 120.570 0.011 0.000 2.496 63 I HA 0.284 4.455 4.170 0.002 0.000 0.285 63 I C 0.120 176.235 176.117 -0.003 0.000 1.080 63 I CA 0.153 61.458 61.300 0.008 0.000 1.404 63 I CB 0.989 38.993 38.000 0.007 0.000 1.403 63 I HN 0.447 nan 8.210 nan 0.000 0.539 64 I N 5.568 126.140 120.570 0.004 0.000 2.802 64 I HA 0.369 4.540 4.170 0.002 0.000 0.298 64 I C -1.134 174.991 176.117 0.013 0.000 1.176 64 I CA -0.461 60.839 61.300 -0.000 0.000 1.025 64 I CB 2.505 40.502 38.000 -0.006 0.000 1.243 64 I HN 0.634 nan 8.210 nan 0.000 0.424 65 E N 6.762 126.970 120.200 0.014 0.000 2.187 65 E HA 0.578 4.929 4.350 0.002 0.000 0.268 65 E C -1.703 174.918 176.600 0.035 0.000 0.896 65 E CA -0.662 55.757 56.400 0.031 0.000 0.766 65 E CB 1.722 31.436 29.700 0.024 0.000 1.142 65 E HN 0.519 nan 8.360 nan 0.000 0.408 66 I N 3.745 124.351 120.570 0.059 0.000 2.411 66 I HA 0.353 4.524 4.170 0.002 0.000 0.284 66 I C 0.118 176.282 176.117 0.079 0.000 1.012 66 I CA -0.523 60.802 61.300 0.041 0.000 1.119 66 I CB 1.872 39.876 38.000 0.007 0.000 1.261 66 I HN 0.799 nan 8.210 nan 0.000 0.448 67 A N 4.936 127.795 122.820 0.065 0.000 2.511 67 A HA -0.049 4.272 4.320 0.002 0.000 0.297 67 A C 1.508 179.219 177.584 0.212 0.000 1.476 67 A CA 1.053 53.147 52.037 0.095 0.000 0.757 67 A CB -1.761 17.268 19.000 0.048 0.000 1.072 67 A HN 1.896 nan 8.150 nan 0.000 0.413 68 G N -1.840 107.047 108.800 0.145 0.000 2.179 68 G HA2 -0.235 3.726 3.960 0.002 0.000 0.260 68 G HA3 -0.235 3.726 3.960 0.002 0.000 0.260 68 G C -0.129 174.794 174.900 0.039 0.000 0.977 68 G CA 0.892 46.041 45.100 0.081 0.000 0.641 68 G HN 1.725 nan 8.290 nan 0.000 0.533 69 H N 0.991 120.061 119.070 0.000 0.000 2.541 69 H HA 0.545 5.102 4.556 0.002 0.000 0.316 69 H C 0.344 175.672 175.328 0.000 0.000 1.043 69 H CA -0.548 55.501 56.048 0.001 0.000 1.232 69 H CB 1.006 30.769 29.762 0.002 0.000 1.406 69 H HN 0.040 nan 8.280 nan 0.000 0.469 70 K N 2.027 122.469 120.400 0.070 0.000 2.185 70 K HA 0.763 5.084 4.320 0.002 0.000 0.271 70 K C -0.128 176.503 176.600 0.053 0.000 1.013 70 K CA -0.485 55.831 56.287 0.047 0.000 0.943 70 K CB 1.738 34.249 32.500 0.018 0.000 0.998 70 K HN 0.706 nan 8.250 nan 0.000 0.468 71 A N 2.301 125.144 122.820 0.040 0.000 2.602 71 A HA 0.743 5.064 4.320 0.002 0.000 0.290 71 A C -1.238 176.362 177.584 0.026 0.000 1.114 71 A CA -0.795 51.263 52.037 0.034 0.000 0.683 71 A CB 1.190 20.212 19.000 0.036 0.000 1.281 71 A HN 0.582 nan 8.150 nan 0.000 0.416 72 I N 1.560 122.145 120.570 0.025 0.000 2.466 72 I HA 0.605 4.777 4.170 0.002 0.000 0.289 72 I C 0.162 176.296 176.117 0.029 0.000 1.026 72 I CA -0.202 61.114 61.300 0.026 0.000 1.078 72 I CB 2.113 40.128 38.000 0.026 0.000 1.249 72 I HN 0.937 nan 8.210 nan 0.000 0.429 73 S N 2.718 118.438 115.700 0.033 0.000 2.724 73 S HA 0.463 4.934 4.470 0.002 0.000 0.278 73 S C -0.700 173.930 174.600 0.050 0.000 1.190 73 S CA -0.785 57.437 58.200 0.036 0.000 0.860 73 S CB 1.724 64.941 63.200 0.028 0.000 1.206 73 S HN 0.380 nan 8.310 nan 0.000 0.507 74 T N 1.310 115.895 114.554 0.053 0.000 2.832 74 T HA 0.615 4.966 4.350 0.002 0.000 0.296 74 T C -0.686 174.055 174.700 0.069 0.000 0.968 74 T CA -0.259 61.885 62.100 0.074 0.000 1.107 74 T CB 0.754 69.662 68.868 0.067 0.000 0.916 74 T HN 0.630 nan 8.240 nan 0.000 0.517 75 V N 5.026 125.001 119.914 0.101 0.000 2.588 75 V HA 0.465 4.586 4.120 0.002 0.000 0.304 75 V C -0.299 175.876 176.094 0.135 0.000 1.042 75 V CA -0.932 61.414 62.300 0.075 0.000 0.877 75 V CB 1.730 33.564 31.823 0.017 0.000 0.996 75 V HN 0.710 nan 8.190 nan 0.000 0.425 76 L N 4.688 125.963 121.223 0.086 0.000 2.322 76 L HA 0.760 5.101 4.340 0.002 0.000 0.279 76 L C -0.709 176.194 176.870 0.055 0.000 1.036 76 L CA -0.850 54.047 54.840 0.095 0.000 0.807 76 L CB 1.819 43.909 42.059 0.052 0.000 1.226 76 L HN 0.324 nan 8.230 nan 0.000 0.433 77 V N 1.552 121.504 119.914 0.064 0.000 2.531 77 V HA 0.937 5.058 4.120 0.002 0.000 0.301 77 V C 0.259 176.323 176.094 -0.051 0.000 1.034 77 V CA -0.232 62.064 62.300 -0.005 0.000 0.865 77 V CB 1.428 33.246 31.823 -0.007 0.000 0.995 77 V HN 1.018 nan 8.190 nan 0.000 0.424 78 G N 4.930 113.700 108.800 -0.050 0.000 2.428 78 G HA2 0.493 4.454 3.960 0.002 0.000 0.304 78 G HA3 0.493 4.454 3.960 0.002 0.000 0.304 78 G C -3.155 171.722 174.900 -0.038 0.000 1.303 78 G CA -0.537 44.532 45.100 -0.053 0.000 0.825 78 G HN 0.379 nan 8.290 nan 0.000 0.484 79 P HA 0.196 nan 4.420 nan 0.000 0.220 79 P C 0.308 177.597 177.300 -0.017 0.000 1.778 79 P CA 0.164 63.252 63.100 -0.021 0.000 0.912 79 P CB -0.050 31.642 31.700 -0.014 0.000 1.861 80 T N 1.527 116.068 114.554 -0.022 0.000 2.907 80 T HA 0.239 4.590 4.350 0.002 0.000 0.298 80 T C -1.291 173.397 174.700 -0.021 0.000 1.017 80 T CA -1.611 60.476 62.100 -0.022 0.000 1.118 80 T CB 0.520 69.372 68.868 -0.025 0.000 0.948 80 T HN 0.001 nan 8.240 nan 0.000 0.531 81 P HA 0.100 nan 4.420 nan 0.000 0.221 81 P C -0.016 177.273 177.300 -0.018 0.000 1.150 81 P CA 0.511 63.600 63.100 -0.017 0.000 0.800 81 P CB -0.081 31.609 31.700 -0.016 0.000 0.787 82 V N -4.632 115.270 119.914 -0.020 0.000 3.049 82 V HA 0.523 4.644 4.120 0.002 0.000 0.309 82 V C -0.975 175.105 176.094 -0.022 0.000 1.148 82 V CA -1.413 60.875 62.300 -0.020 0.000 0.990 82 V CB 1.869 33.681 31.823 -0.018 0.000 1.039 82 V HN -0.251 nan 8.190 nan 0.000 0.430 83 N N 2.486 121.173 118.700 -0.022 0.000 2.452 83 N HA 0.504 5.246 4.740 0.002 0.000 0.266 83 N C -0.755 174.741 175.510 -0.022 0.000 1.175 83 N CA 0.274 53.309 53.050 -0.024 0.000 0.945 83 N CB 1.053 39.526 38.487 -0.024 0.000 1.063 83 N HN 0.733 nan 8.380 nan 0.000 0.472 84 I N 3.150 123.705 120.570 -0.023 0.000 2.436 84 I HA 0.286 4.457 4.170 0.002 0.000 0.289 84 I C -0.246 175.858 176.117 -0.021 0.000 1.010 84 I CA -0.761 60.525 61.300 -0.023 0.000 1.098 84 I CB 1.662 39.646 38.000 -0.027 0.000 1.266 84 I HN 0.154 nan 8.210 nan 0.000 0.434 85 I N 5.619 126.177 120.570 -0.021 0.000 2.297 85 I HA 0.371 4.542 4.170 0.002 0.000 0.291 85 I C 0.843 176.949 176.117 -0.019 0.000 1.033 85 I CA 0.031 61.319 61.300 -0.019 0.000 1.253 85 I CB 0.460 38.447 38.000 -0.020 0.000 1.396 85 I HN 0.620 nan 8.210 nan 0.000 0.476 86 G N 5.701 114.491 108.800 -0.016 0.000 2.557 86 G HA2 0.406 4.367 3.960 0.002 0.000 0.302 86 G HA3 0.406 4.367 3.960 0.002 0.000 0.302 86 G C 0.863 175.756 174.900 -0.012 0.000 1.311 86 G CA -0.542 44.548 45.100 -0.016 0.000 1.030 86 G HN 0.551 nan 8.290 nan 0.000 0.509 87 R N 0.106 120.600 120.500 -0.011 0.000 2.120 87 R HA -0.130 4.211 4.340 0.002 0.000 0.234 87 R C 2.398 178.697 176.300 -0.003 0.000 1.123 87 R CA 1.425 57.521 56.100 -0.007 0.000 0.975 87 R CB -0.161 30.136 30.300 -0.005 0.000 0.866 87 R HN 0.703 nan 8.270 nan 0.000 0.446 88 N N 0.774 119.474 118.700 0.001 0.000 2.205 88 N HA -0.187 4.554 4.740 0.002 0.000 0.186 88 N C 1.409 176.923 175.510 0.006 0.000 1.015 88 N CA 1.344 54.398 53.050 0.007 0.000 0.862 88 N CB -0.106 38.388 38.487 0.012 0.000 0.986 88 N HN 0.161 nan 8.380 nan 0.000 0.429 89 L N 0.464 121.688 121.223 0.002 0.000 2.357 89 L HA 0.290 4.631 4.340 0.002 0.000 0.211 89 L C 2.448 179.313 176.870 -0.008 0.000 1.075 89 L CA 0.298 55.138 54.840 0.001 0.000 0.830 89 L CB -0.987 41.072 42.059 -0.001 0.000 0.996 89 L HN 0.088 nan 8.230 nan 0.000 0.467 90 L N -0.204 121.011 121.223 -0.015 0.000 2.046 90 L HA -0.230 4.111 4.340 0.002 0.000 0.208 90 L C 2.526 179.385 176.870 -0.019 0.000 1.077 90 L CA 1.920 56.745 54.840 -0.025 0.000 0.747 90 L CB -0.936 41.109 42.059 -0.023 0.000 0.896 90 L HN 0.384 nan 8.230 nan 0.000 0.432 91 T N -3.748 110.801 114.554 -0.008 0.000 2.788 91 T HA -0.199 4.153 4.350 0.002 0.000 0.268 91 T C 1.844 176.546 174.700 0.004 0.000 1.044 91 T CA 0.778 62.877 62.100 -0.002 0.000 1.139 91 T CB -0.213 68.657 68.868 0.003 0.000 0.867 91 T HN 0.224 nan 8.240 nan 0.000 0.454 92 Q N 1.328 121.132 119.800 0.007 0.000 2.224 92 Q HA 0.117 4.458 4.340 0.002 0.000 0.203 92 Q C 2.365 178.381 176.000 0.027 0.000 0.970 92 Q CA 1.066 56.879 55.803 0.018 0.000 0.865 92 Q CB -0.388 28.363 28.738 0.021 0.000 0.922 92 Q HN 0.898 nan 8.270 nan 0.000 0.445 93 I N -4.056 116.520 120.570 0.009 0.000 3.861 93 I HA 0.367 4.538 4.170 0.002 0.000 0.329 93 I C 0.774 176.887 176.117 -0.006 0.000 1.321 93 I CA 0.546 61.854 61.300 0.012 0.000 1.126 93 I CB -0.181 37.767 38.000 -0.087 0.000 1.018 93 I HN 0.125 nan 8.210 nan 0.000 0.407 94 G N 1.760 110.560 108.800 -0.000 0.000 2.147 94 G HA2 -0.234 3.727 3.960 0.002 0.000 0.244 94 G HA3 -0.234 3.727 3.960 0.002 0.000 0.244 94 G C 0.377 175.267 174.900 -0.018 0.000 1.005 94 G CA 0.072 45.172 45.100 0.001 0.000 0.713 94 G HN 0.944 nan 8.290 nan 0.000 0.515 95 A N 0.060 122.858 122.820 -0.036 0.000 2.425 95 A HA 0.795 5.116 4.320 0.002 0.000 0.249 95 A C 0.822 178.395 177.584 -0.017 0.000 1.084 95 A CA 1.151 53.165 52.037 -0.039 0.000 0.781 95 A CB 0.481 19.450 19.000 -0.052 0.000 1.019 95 A HN 1.855 nan 8.150 nan 0.000 0.490 96 T N -0.148 114.400 114.554 -0.011 0.000 2.906 96 T HA 0.647 4.998 4.350 0.002 0.000 0.295 96 T C -0.602 174.106 174.700 0.012 0.000 1.075 96 T CA -0.696 61.404 62.100 0.000 0.000 1.005 96 T CB 0.960 69.827 68.868 -0.003 0.000 1.136 96 T HN 0.430 nan 8.240 nan 0.000 0.498 97 L N 2.387 123.628 121.223 0.030 0.000 2.272 97 L HA 0.486 4.827 4.340 0.002 0.000 0.289 97 L C 0.092 177.017 176.870 0.090 0.000 1.032 97 L CA -0.673 54.206 54.840 0.065 0.000 0.810 97 L CB 0.845 42.960 42.059 0.094 0.000 1.205 97 L HN 0.700 nan 8.230 nan 0.000 0.422 98 N N 4.588 123.348 118.700 0.101 0.000 2.314 98 N HA 0.677 5.418 4.740 0.002 0.000 0.294 98 N C -1.176 174.441 175.510 0.178 0.000 1.029 98 N CA -0.414 52.673 53.050 0.062 0.000 0.845 98 N CB 2.456 40.957 38.487 0.022 0.000 1.321 98 N HN 0.351 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.944 119.950 -0.011 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574