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 2bpw_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.115 63.100 0.024 0.000 0.800 1 P CB 0.000 31.717 31.700 0.029 0.000 0.726 2 Q N 0.998 120.809 119.800 0.018 0.000 2.347 2 Q HA 0.630 4.972 4.340 0.003 0.000 0.262 2 Q C -1.081 174.932 176.000 0.021 0.000 0.980 2 Q CA -0.530 55.283 55.803 0.016 0.000 0.867 2 Q CB 0.737 29.488 28.738 0.021 0.000 1.242 2 Q HN 0.381 nan 8.270 nan 0.000 0.453 3 I N 4.325 124.903 120.570 0.013 0.000 2.330 3 I HA 0.239 4.411 4.170 0.003 0.000 0.289 3 I C 0.439 176.562 176.117 0.010 0.000 1.001 3 I CA -0.676 60.634 61.300 0.017 0.000 1.193 3 I CB 1.514 39.518 38.000 0.007 0.000 1.345 3 I HN 0.653 nan 8.210 nan 0.000 0.461 4 T N 4.058 118.630 114.554 0.030 0.000 2.882 4 T HA 0.293 4.644 4.350 0.003 0.000 0.287 4 T C 0.422 175.098 174.700 -0.039 0.000 1.014 4 T CA -0.705 61.391 62.100 -0.006 0.000 1.049 4 T CB 1.568 70.489 68.868 0.089 0.000 1.001 4 T HN 0.237 nan 8.240 nan 0.000 0.525 5 L N 0.772 121.893 121.223 -0.171 0.000 2.928 5 L HA 0.352 4.694 4.340 0.003 0.000 0.246 5 L C 0.923 177.712 176.870 -0.135 0.000 1.239 5 L CA -0.574 54.178 54.840 -0.145 0.000 1.035 5 L CB -1.636 40.322 42.059 -0.169 0.000 1.360 5 L HN 0.803 nan 8.230 nan 0.000 0.529 6 W N 0.140 121.436 121.300 -0.007 0.000 2.409 6 W HA -0.065 4.596 4.660 0.002 0.000 0.299 6 W C 1.231 177.745 176.519 -0.008 0.000 1.203 6 W CA 0.133 57.474 57.345 -0.008 0.000 1.298 6 W CB 0.246 29.703 29.460 -0.005 0.000 1.127 6 W HN 0.160 nan 8.180 nan 0.000 0.528 7 Q N -0.544 119.398 119.800 0.235 0.000 2.252 7 Q HA 0.368 4.709 4.340 0.003 0.000 0.256 7 Q C -0.197 175.845 176.000 0.070 0.000 1.020 7 Q CA -0.782 55.098 55.803 0.128 0.000 0.913 7 Q CB 0.804 29.607 28.738 0.108 0.000 1.286 7 Q HN -0.151 nan 8.270 nan 0.000 0.480 8 R N 1.996 122.523 120.500 0.045 0.000 2.442 8 R HA 0.145 4.487 4.340 0.003 0.000 0.291 8 R C -1.918 174.393 176.300 0.019 0.000 1.069 8 R CA -1.309 54.805 56.100 0.023 0.000 1.022 8 R CB 0.155 30.465 30.300 0.016 0.000 0.976 8 R HN 0.404 nan 8.270 nan 0.000 0.443 9 P HA 0.029 nan 4.420 nan 0.000 0.241 9 P C -0.755 176.547 177.300 0.004 0.000 1.760 9 P CA 0.308 63.411 63.100 0.005 0.000 1.081 9 P CB 0.023 31.719 31.700 -0.006 0.000 1.975 10 L N 2.523 123.752 121.223 0.009 0.000 2.357 10 L HA 0.573 4.915 4.340 0.003 0.000 0.273 10 L C 0.806 177.681 176.870 0.008 0.000 1.080 10 L CA -0.816 54.028 54.840 0.007 0.000 0.803 10 L CB 1.629 43.694 42.059 0.009 0.000 1.174 10 L HN 0.097 nan 8.230 nan 0.000 0.443 11 V N -1.446 118.472 119.914 0.006 0.000 3.188 11 V HA 0.593 4.715 4.120 0.003 0.000 0.305 11 V C -0.393 175.706 176.094 0.009 0.000 1.232 11 V CA -0.717 61.588 62.300 0.009 0.000 1.043 11 V CB 1.847 33.674 31.823 0.006 0.000 1.068 11 V HN 0.643 nan 8.190 nan 0.000 0.439 12 T N 3.683 118.245 114.554 0.013 0.000 2.845 12 T HA 0.759 5.111 4.350 0.003 0.000 0.288 12 T C -0.076 174.632 174.700 0.015 0.000 0.980 12 T CA -0.008 62.099 62.100 0.012 0.000 1.071 12 T CB 0.825 69.701 68.868 0.013 0.000 0.941 12 T HN 1.027 nan 8.240 nan 0.000 0.487 13 I N -0.601 119.975 120.570 0.010 0.000 2.785 13 I HA 0.712 4.884 4.170 0.003 0.000 0.302 13 I C -0.724 175.397 176.117 0.007 0.000 1.069 13 I CA -1.138 60.169 61.300 0.011 0.000 1.045 13 I CB 2.211 40.215 38.000 0.007 0.000 1.236 13 I HN 0.302 nan 8.210 nan 0.000 0.429 14 K N 5.998 126.403 120.400 0.008 0.000 2.394 14 K HA 0.574 4.896 4.320 0.003 0.000 0.260 14 K C -1.902 174.696 176.600 -0.003 0.000 0.967 14 K CA -0.616 55.672 56.287 0.002 0.000 0.855 14 K CB 2.009 34.512 32.500 0.004 0.000 1.101 14 K HN 0.870 nan 8.250 nan 0.000 0.433 15 I N 2.665 123.229 120.570 -0.011 0.000 2.468 15 I HA 0.292 4.464 4.170 0.003 0.000 0.285 15 I C 0.298 176.398 176.117 -0.029 0.000 1.039 15 I CA 0.145 61.433 61.300 -0.020 0.000 1.074 15 I CB 1.327 39.312 38.000 -0.025 0.000 1.228 15 I HN 0.894 nan 8.210 nan 0.000 0.436 16 G N 4.944 113.727 108.800 -0.029 0.000 2.295 16 G HA2 -0.107 3.854 3.960 0.003 0.000 0.287 16 G HA3 -0.107 3.854 3.960 0.003 0.000 0.287 16 G C 1.001 175.886 174.900 -0.025 0.000 1.055 16 G CA 0.493 45.573 45.100 -0.033 0.000 0.922 16 G HN 1.943 nan 8.290 nan 0.000 0.503 17 G N -1.420 107.370 108.800 -0.017 0.000 2.458 17 G HA2 -0.311 3.650 3.960 0.003 0.000 0.237 17 G HA3 -0.311 3.650 3.960 0.003 0.000 0.237 17 G C 0.571 175.464 174.900 -0.012 0.000 1.113 17 G CA 1.074 46.166 45.100 -0.013 0.000 0.655 17 G HN 1.304 nan 8.290 nan 0.000 0.513 18 Q N 0.446 120.236 119.800 -0.016 0.000 2.332 18 Q HA 0.609 4.951 4.340 0.003 0.000 0.263 18 Q C 0.158 176.151 176.000 -0.011 0.000 0.979 18 Q CA -0.001 55.793 55.803 -0.015 0.000 0.885 18 Q CB 1.079 29.805 28.738 -0.020 0.000 1.218 18 Q HN 0.478 nan 8.270 nan 0.000 0.405 19 L N 3.096 124.314 121.223 -0.008 0.000 2.282 19 L HA 0.450 4.792 4.340 0.003 0.000 0.288 19 L C -0.116 176.751 176.870 -0.005 0.000 1.033 19 L CA -0.304 54.533 54.840 -0.004 0.000 0.807 19 L CB 0.904 42.962 42.059 -0.001 0.000 1.209 19 L HN 0.469 nan 8.230 nan 0.000 0.423 20 K N 2.169 122.567 120.400 -0.004 0.000 2.395 20 K HA 0.426 4.747 4.320 0.003 0.000 0.247 20 K C -1.082 175.518 176.600 -0.001 0.000 0.973 20 K CA -0.873 55.411 56.287 -0.004 0.000 0.828 20 K CB 2.745 35.240 32.500 -0.008 0.000 1.272 20 K HN 0.436 nan 8.250 nan 0.000 0.439 21 E N 0.991 121.190 120.200 -0.001 0.000 2.197 21 E HA 0.501 4.853 4.350 0.003 0.000 0.281 21 E C -1.564 175.035 176.600 -0.001 0.000 0.995 21 E CA -0.552 55.849 56.400 0.001 0.000 0.808 21 E CB 1.296 30.997 29.700 0.001 0.000 1.093 21 E HN 0.614 nan 8.360 nan 0.000 0.394 22 A N 4.083 126.903 122.820 0.000 0.000 2.498 22 A HA 0.525 4.847 4.320 0.003 0.000 0.298 22 A C -1.693 175.890 177.584 -0.002 0.000 1.075 22 A CA -0.781 51.255 52.037 -0.002 0.000 0.714 22 A CB 1.340 20.339 19.000 -0.002 0.000 1.299 22 A HN 0.581 nan 8.150 nan 0.000 0.407 23 L N 1.738 122.959 121.223 -0.004 0.000 2.275 23 L HA 0.544 4.885 4.340 0.003 0.000 0.288 23 L C -0.756 176.109 176.870 -0.009 0.000 1.046 23 L CA -0.254 54.582 54.840 -0.006 0.000 0.805 23 L CB 0.771 42.825 42.059 -0.007 0.000 1.193 23 L HN 0.589 nan 8.230 nan 0.000 0.426 24 L N 5.107 126.323 121.223 -0.010 0.000 2.407 24 L HA 0.252 4.593 4.340 0.003 0.000 0.282 24 L C -0.421 176.439 176.870 -0.016 0.000 1.110 24 L CA 0.041 54.872 54.840 -0.014 0.000 0.863 24 L CB 0.081 42.129 42.059 -0.017 0.000 1.207 24 L HN 0.579 nan 8.230 nan 0.000 0.454 25 D N 1.750 122.140 120.400 -0.016 0.000 2.453 25 D HA 0.122 4.764 4.640 0.003 0.000 0.238 25 D C 1.144 177.434 176.300 -0.017 0.000 1.088 25 D CA -0.425 53.565 54.000 -0.018 0.000 0.854 25 D CB 1.512 42.301 40.800 -0.018 0.000 1.076 25 D HN 0.542 nan 8.370 nan 0.000 0.533 26 T N -0.157 114.387 114.554 -0.017 0.000 3.085 26 T HA 0.071 4.423 4.350 0.003 0.000 0.263 26 T C 1.654 176.346 174.700 -0.014 0.000 1.127 26 T CA 0.561 62.653 62.100 -0.013 0.000 1.103 26 T CB 0.152 69.014 68.868 -0.010 0.000 0.921 26 T HN 0.301 nan 8.240 nan 0.000 0.510 27 G N 0.689 109.477 108.800 -0.020 0.000 2.777 27 G HA2 0.488 4.449 3.960 0.003 0.000 0.211 27 G HA3 0.488 4.449 3.960 0.003 0.000 0.211 27 G C 0.531 175.417 174.900 -0.024 0.000 1.149 27 G CA 0.042 45.129 45.100 -0.023 0.000 0.785 27 G HN 0.789 nan 8.290 nan 0.000 0.536 28 A N 0.616 123.424 122.820 -0.021 0.000 2.260 28 A HA 0.523 4.844 4.320 0.003 0.000 0.308 28 A C 0.677 178.253 177.584 -0.013 0.000 1.254 28 A CA -0.427 51.598 52.037 -0.021 0.000 0.874 28 A CB 0.741 19.729 19.000 -0.021 0.000 1.153 28 A HN 0.051 nan 8.150 nan 0.000 0.527 29 D N 1.680 122.073 120.400 -0.012 0.000 2.123 29 D HA -0.028 4.614 4.640 0.003 0.000 0.200 29 D C -0.026 176.275 176.300 0.002 0.000 0.976 29 D CA 1.558 55.557 54.000 -0.003 0.000 0.831 29 D CB 0.040 40.840 40.800 0.000 0.000 0.974 29 D HN 0.757 nan 8.370 nan 0.000 0.469 30 D N -1.049 119.352 120.400 0.001 0.000 2.384 30 D HA 0.340 4.982 4.640 0.003 0.000 0.250 30 D C -0.533 175.772 176.300 0.007 0.000 1.029 30 D CA -0.390 53.616 54.000 0.010 0.000 0.990 30 D CB 1.336 42.145 40.800 0.015 0.000 1.175 30 D HN -0.305 nan 8.370 nan 0.000 0.532 31 T N 0.706 115.270 114.554 0.016 0.000 2.749 31 T HA 0.496 4.848 4.350 0.003 0.000 0.287 31 T C -0.622 174.090 174.700 0.020 0.000 0.970 31 T CA -0.577 61.532 62.100 0.015 0.000 0.980 31 T CB 0.722 69.602 68.868 0.020 0.000 0.924 31 T HN 0.068 nan 8.240 nan 0.000 0.456 32 V N 5.275 125.196 119.914 0.011 0.000 2.540 32 V HA 0.589 4.711 4.120 0.003 0.000 0.302 32 V C -0.364 175.734 176.094 0.007 0.000 1.035 32 V CA -0.896 61.411 62.300 0.012 0.000 0.873 32 V CB 1.633 33.456 31.823 0.001 0.000 0.992 32 V HN 0.724 nan 8.190 nan 0.000 0.428 33 L N 2.482 123.711 121.223 0.011 0.000 2.323 33 L HA 0.604 4.946 4.340 0.003 0.000 0.265 33 L C 0.171 177.039 176.870 -0.004 0.000 1.012 33 L CA -0.813 54.029 54.840 0.002 0.000 0.820 33 L CB 2.330 44.389 42.059 -0.000 0.000 1.334 33 L HN 0.599 nan 8.230 nan 0.000 0.427 34 E N 1.075 121.269 120.200 -0.010 0.000 2.398 34 E HA 0.046 4.397 4.350 0.003 0.000 0.263 34 E C -0.583 176.005 176.600 -0.020 0.000 1.046 34 E CA -0.471 55.920 56.400 -0.014 0.000 0.908 34 E CB 0.464 30.155 29.700 -0.015 0.000 0.963 34 E HN 0.303 nan 8.360 nan 0.000 0.431 35 E N 2.633 122.818 120.200 -0.024 0.000 2.966 35 E HA -0.139 4.213 4.350 0.003 0.000 0.254 35 E C -0.036 176.543 176.600 -0.035 0.000 0.923 35 E CA 1.177 57.557 56.400 -0.033 0.000 0.960 35 E CB -0.051 29.627 29.700 -0.036 0.000 0.901 35 E HN 0.426 nan 8.360 nan 0.000 0.525 36 M N -0.480 119.094 119.600 -0.043 0.000 2.895 36 M HA 0.325 4.807 4.480 0.003 0.000 0.271 36 M C -0.991 175.264 176.300 -0.075 0.000 1.174 36 M CA -0.846 54.422 55.300 -0.054 0.000 0.816 36 M CB 1.816 34.380 32.600 -0.059 0.000 1.647 36 M HN 0.013 nan 8.290 nan 0.000 0.506 37 S N 1.394 117.047 115.700 -0.079 0.000 2.452 37 S HA 0.760 5.231 4.470 0.003 0.000 0.284 37 S C -0.934 173.562 174.600 -0.174 0.000 1.171 37 S CA -0.632 57.514 58.200 -0.090 0.000 1.064 37 S CB 0.228 63.402 63.200 -0.042 0.000 0.967 37 S HN 0.500 nan 8.310 nan 0.000 0.484 38 L N 6.271 127.296 121.223 -0.330 0.000 2.365 38 L HA 0.573 4.914 4.340 0.003 0.000 0.273 38 L C -1.941 174.744 176.870 -0.310 0.000 1.000 38 L CA -2.098 52.440 54.840 -0.503 0.000 0.819 38 L CB 2.240 43.628 42.059 -1.119 0.000 1.284 38 L HN 0.463 nan 8.230 nan 0.000 0.418 39 P HA 0.424 nan 4.420 nan 0.000 0.274 39 P C -0.051 177.325 177.300 0.127 0.000 1.237 39 P CA 0.226 63.338 63.100 0.020 0.000 0.793 39 P CB 1.493 33.197 31.700 0.006 0.000 0.977 40 G N 0.898 109.811 108.800 0.189 0.000 2.549 40 G HA2 -0.089 3.873 3.960 0.003 0.000 0.404 40 G HA3 -0.089 3.873 3.960 0.003 0.000 0.404 40 G C -1.064 174.011 174.900 0.291 0.000 1.292 40 G CA -0.877 44.354 45.100 0.219 0.000 0.935 40 G HN 0.698 nan 8.290 nan 0.000 0.512 41 R N -0.065 120.540 120.500 0.175 0.000 2.500 41 R HA 0.750 5.092 4.340 0.003 0.000 0.277 41 R C 0.366 176.668 176.300 0.003 0.000 1.026 41 R CA -0.124 55.986 56.100 0.018 0.000 1.058 41 R CB 0.797 31.046 30.300 -0.084 0.000 1.078 41 R HN 0.740 nan 8.270 nan 0.000 0.509 42 W N 0.241 121.420 121.300 -0.202 0.000 2.975 42 W HA 0.673 5.334 4.660 0.002 0.000 0.342 42 W C -1.350 175.028 176.519 -0.234 0.000 1.168 42 W CA -1.118 55.972 57.345 -0.425 0.000 1.141 42 W CB 0.894 29.823 29.460 -0.886 0.000 1.445 42 W HN 0.201 nan 8.180 nan 0.000 0.560 43 K N 1.763 122.219 120.400 0.092 0.000 2.397 43 K HA 0.451 4.772 4.320 0.003 0.000 0.253 43 K C -2.686 174.057 176.600 0.239 0.000 0.932 43 K CA -1.974 54.347 56.287 0.057 0.000 0.795 43 K CB 2.109 34.605 32.500 -0.006 0.000 1.159 43 K HN -0.030 nan 8.250 nan 0.000 0.424 44 P HA 0.133 nan 4.420 nan 0.000 0.271 44 P C -1.154 176.217 177.300 0.117 0.000 1.220 44 P CA -0.291 62.951 63.100 0.238 0.000 0.768 44 P CB 0.696 32.532 31.700 0.226 0.000 0.848 45 K N 2.878 123.334 120.400 0.094 0.000 2.443 45 K HA 0.716 5.037 4.320 0.003 0.000 0.251 45 K C -1.345 175.306 176.600 0.085 0.000 0.972 45 K CA -1.074 55.259 56.287 0.076 0.000 0.833 45 K CB 1.444 33.985 32.500 0.068 0.000 1.317 45 K HN 0.248 nan 8.250 nan 0.000 0.441 46 M N 4.817 124.481 119.600 0.107 0.000 2.134 46 M HA 0.428 4.910 4.480 0.003 0.000 0.310 46 M C -1.338 175.129 176.300 0.278 0.000 0.966 46 M CA -0.635 54.765 55.300 0.167 0.000 0.922 46 M CB 0.960 33.628 32.600 0.112 0.000 1.537 46 M HN 0.499 nan 8.290 nan 0.000 0.424 47 I N 1.649 122.363 120.570 0.239 0.000 2.530 47 I HA 1.029 5.200 4.170 0.003 0.000 0.297 47 I C 0.103 176.111 176.117 -0.182 0.000 1.011 47 I CA -0.760 60.609 61.300 0.116 0.000 1.107 47 I CB 1.904 39.912 38.000 0.013 0.000 1.285 47 I HN 0.651 nan 8.210 nan 0.000 0.436 48 G N 2.261 110.591 108.800 -0.784 0.000 2.537 48 G HA2 0.866 4.827 3.960 0.003 0.000 0.323 48 G HA3 0.866 4.827 3.960 0.003 0.000 0.323 48 G C -0.578 173.914 174.900 -0.680 0.000 1.207 48 G CA -0.540 43.628 45.100 -1.553 0.000 0.976 48 G HN 1.142 nan 8.290 nan 0.000 0.487 49 G N -1.291 107.194 108.800 -0.524 0.000 2.435 49 G HA2 0.371 4.332 3.960 0.003 0.000 0.296 49 G HA3 0.371 4.332 3.960 0.003 0.000 0.296 49 G C -1.110 173.687 174.900 -0.171 0.000 1.240 49 G CA -0.829 44.115 45.100 -0.261 0.000 0.872 49 G HN 0.560 nan 8.290 nan 0.000 0.480 50 I N 2.157 122.664 120.570 -0.105 0.000 2.587 50 I HA 0.351 4.523 4.170 0.003 0.000 0.284 50 I C 1.660 177.744 176.117 -0.054 0.000 1.134 50 I CA 2.092 63.353 61.300 -0.064 0.000 1.410 50 I CB -0.136 37.836 38.000 -0.047 0.000 1.392 50 I HN 1.631 nan 8.210 nan 0.000 0.545 51 G N 4.343 113.123 108.800 -0.033 0.000 2.254 51 G HA2 -0.034 3.928 3.960 0.003 0.000 0.225 51 G HA3 -0.034 3.928 3.960 0.003 0.000 0.225 51 G C 0.517 175.419 174.900 0.004 0.000 1.003 51 G CA 0.007 45.099 45.100 -0.014 0.000 0.622 51 G HN 1.525 nan 8.290 nan 0.000 0.507 52 G N -1.250 107.537 108.800 -0.021 0.000 2.316 52 G HA2 0.439 4.401 3.960 0.003 0.000 0.349 52 G HA3 0.439 4.401 3.960 0.003 0.000 0.349 52 G C -0.682 174.197 174.900 -0.035 0.000 1.274 52 G CA -0.173 44.961 45.100 0.056 0.000 1.018 52 G HN 1.026 nan 8.290 nan 0.000 0.486 53 F N 0.627 120.577 119.950 0.000 0.000 2.399 53 F HA 0.795 5.322 4.527 -0.000 0.000 0.328 53 F C 1.129 176.929 175.800 -0.000 0.000 1.084 53 F CA -0.272 57.728 58.000 0.001 0.000 1.053 53 F CB 1.623 40.625 39.000 0.002 0.000 1.209 53 F HN 0.614 nan 8.300 nan 0.000 0.502 54 I N -0.599 120.063 120.570 0.153 0.000 2.730 54 I HA 0.522 4.693 4.170 0.003 0.000 0.298 54 I C -1.054 175.120 176.117 0.096 0.000 1.089 54 I CA -1.086 60.266 61.300 0.088 0.000 1.041 54 I CB 2.134 40.152 38.000 0.029 0.000 1.235 54 I HN 0.346 nan 8.210 nan 0.000 0.423 55 K N 4.782 125.219 120.400 0.063 0.000 2.227 55 K HA 0.596 4.917 4.320 0.003 0.000 0.280 55 K C -0.870 175.739 176.600 0.015 0.000 1.041 55 K CA -0.406 55.910 56.287 0.050 0.000 0.905 55 K CB 1.579 34.101 32.500 0.038 0.000 1.068 55 K HN 0.705 nan 8.250 nan 0.000 0.470 56 V N 1.181 121.105 119.914 0.016 0.000 3.126 56 V HA 0.632 4.754 4.120 0.003 0.000 0.314 56 V C -0.608 175.461 176.094 -0.042 0.000 1.138 56 V CA -1.269 61.020 62.300 -0.018 0.000 1.034 56 V CB 1.751 33.577 31.823 0.006 0.000 1.075 56 V HN 0.708 nan 8.190 nan 0.000 0.442 57 R N 1.509 121.938 120.500 -0.118 0.000 2.294 57 R HA 0.449 4.791 4.340 0.003 0.000 0.319 57 R C -0.531 175.702 176.300 -0.111 0.000 0.984 57 R CA -0.401 55.572 56.100 -0.212 0.000 0.861 57 R CB 1.551 31.490 30.300 -0.603 0.000 1.104 57 R HN 0.891 nan 8.270 nan 0.000 0.451 58 Q N 3.677 123.449 119.800 -0.047 0.000 2.331 58 Q HA 0.185 4.526 4.340 0.003 0.000 0.257 58 Q C -1.471 174.469 176.000 -0.100 0.000 0.957 58 Q CA -0.439 55.353 55.803 -0.018 0.000 0.923 58 Q CB 0.721 29.481 28.738 0.036 0.000 1.212 58 Q HN 0.525 nan 8.270 nan 0.000 0.443 59 Y N 2.488 122.859 120.300 0.118 0.000 2.331 59 Y HA 0.312 4.864 4.550 0.003 0.000 0.338 59 Y C -0.069 175.876 175.900 0.074 0.000 0.992 59 Y CA -0.665 57.502 58.100 0.113 0.000 1.121 59 Y CB 1.468 39.982 38.460 0.090 0.000 1.184 59 Y HN 0.590 nan 8.280 nan 0.000 0.469 60 D N 2.231 122.751 120.400 0.200 0.000 2.277 60 D HA 0.174 4.816 4.640 0.003 0.000 0.250 60 D C -0.466 175.902 176.300 0.114 0.000 1.032 60 D CA -0.384 53.691 54.000 0.125 0.000 0.947 60 D CB 1.181 42.029 40.800 0.081 0.000 1.159 60 D HN 0.569 nan 8.370 nan 0.000 0.460 61 Q N 0.106 119.954 119.800 0.079 0.000 2.447 61 Q HA -0.172 4.169 4.340 0.003 0.000 0.348 61 Q C -0.573 175.463 176.000 0.059 0.000 1.421 61 Q CA 0.447 56.286 55.803 0.060 0.000 0.978 61 Q CB -0.911 27.857 28.738 0.051 0.000 1.191 61 Q HN 0.334 nan 8.270 nan 0.000 0.371 62 I N 1.062 121.667 120.570 0.058 0.000 2.412 62 I HA 0.347 4.518 4.170 0.003 0.000 0.296 62 I C 0.341 176.473 176.117 0.026 0.000 0.987 62 I CA -0.830 60.492 61.300 0.038 0.000 1.180 62 I CB 1.490 39.512 38.000 0.037 0.000 1.340 62 I HN 0.282 nan 8.210 nan 0.000 0.455 63 L N 7.343 128.575 121.223 0.014 0.000 2.289 63 L HA 0.576 4.918 4.340 0.003 0.000 0.285 63 L C -0.817 176.059 176.870 0.009 0.000 1.049 63 L CA -0.142 54.706 54.840 0.014 0.000 0.804 63 L CB 1.222 43.288 42.059 0.012 0.000 1.195 63 L HN 0.471 nan 8.230 nan 0.000 0.428 64 I N 4.272 124.851 120.570 0.015 0.000 2.647 64 I HA 0.315 4.486 4.170 0.003 0.000 0.295 64 I C -0.357 175.774 176.117 0.024 0.000 1.078 64 I CA -0.655 60.653 61.300 0.014 0.000 1.048 64 I CB 2.595 40.603 38.000 0.014 0.000 1.239 64 I HN 0.538 nan 8.210 nan 0.000 0.421 65 E N 6.741 126.955 120.200 0.023 0.000 2.063 65 E HA 0.401 4.753 4.350 0.003 0.000 0.265 65 E C -0.851 175.776 176.600 0.045 0.000 0.919 65 E CA -0.372 56.050 56.400 0.037 0.000 0.756 65 E CB 1.420 31.136 29.700 0.026 0.000 1.120 65 E HN 0.408 nan 8.360 nan 0.000 0.414 66 I N 2.261 122.869 120.570 0.063 0.000 2.281 66 I HA 0.090 4.262 4.170 0.003 0.000 0.293 66 I C 0.188 176.369 176.117 0.107 0.000 1.085 66 I CA -0.626 60.707 61.300 0.054 0.000 1.257 66 I CB 0.523 38.535 38.000 0.019 0.000 1.430 66 I HN 0.625 nan 8.210 nan 0.000 0.489 67 C N 5.845 125.200 119.300 0.092 0.000 3.896 67 C HA -0.159 4.302 4.460 0.003 0.000 0.300 67 C C 1.732 176.847 174.990 0.208 0.000 1.322 67 C CA 0.658 59.753 59.018 0.129 0.000 2.130 67 C CB -2.480 25.330 27.740 0.118 0.000 1.363 67 C HN 1.278 nan 8.230 nan 0.000 0.642 68 G N -0.576 108.286 108.800 0.103 0.000 2.435 68 G HA2 -0.296 3.666 3.960 0.003 0.000 0.245 68 G HA3 -0.296 3.666 3.960 0.003 0.000 0.245 68 G C -0.143 174.751 174.900 -0.010 0.000 1.073 68 G CA 0.831 45.944 45.100 0.021 0.000 0.638 68 G HN 0.930 nan 8.290 nan 0.000 0.521 69 H N 1.846 120.918 119.070 0.003 0.000 2.764 69 H HA 0.565 5.123 4.556 0.003 0.000 0.341 69 H C 0.765 176.095 175.328 0.003 0.000 1.072 69 H CA 0.427 56.477 56.048 0.003 0.000 1.444 69 H CB 0.685 30.450 29.762 0.004 0.000 1.458 69 H HN 0.365 nan 8.280 nan 0.000 0.572 70 K N 1.648 122.108 120.400 0.101 0.000 2.118 70 K HA 0.752 5.074 4.320 0.003 0.000 0.267 70 K C -0.607 176.032 176.600 0.065 0.000 0.991 70 K CA -0.857 55.467 56.287 0.062 0.000 0.916 70 K CB 1.715 34.233 32.500 0.031 0.000 1.041 70 K HN 0.678 nan 8.250 nan 0.000 0.455 71 A N 2.794 125.642 122.820 0.046 0.000 2.520 71 A HA 0.634 4.956 4.320 0.003 0.000 0.298 71 A C -1.161 176.441 177.584 0.030 0.000 1.051 71 A CA -0.747 51.313 52.037 0.038 0.000 0.690 71 A CB 0.927 19.947 19.000 0.034 0.000 1.281 71 A HN 0.669 nan 8.150 nan 0.000 0.402 72 I N 1.582 122.169 120.570 0.028 0.000 2.436 72 I HA 0.699 4.871 4.170 0.003 0.000 0.289 72 I C 0.574 176.709 176.117 0.030 0.000 1.010 72 I CA -0.055 61.262 61.300 0.028 0.000 1.098 72 I CB 2.261 40.276 38.000 0.026 0.000 1.266 72 I HN 0.977 nan 8.210 nan 0.000 0.434 73 G N 3.170 111.991 108.800 0.035 0.000 2.428 73 G HA2 0.326 4.288 3.960 0.003 0.000 0.304 73 G HA3 0.326 4.288 3.960 0.003 0.000 0.304 73 G C -1.380 173.552 174.900 0.054 0.000 1.303 73 G CA -0.490 44.634 45.100 0.040 0.000 0.825 73 G HN 0.308 nan 8.290 nan 0.000 0.484 74 T N 0.710 115.298 114.554 0.057 0.000 2.780 74 T HA 0.518 4.870 4.350 0.003 0.000 0.294 74 T C 0.237 174.984 174.700 0.078 0.000 0.949 74 T CA 0.045 62.191 62.100 0.076 0.000 1.074 74 T CB 0.937 69.844 68.868 0.065 0.000 0.910 74 T HN 1.483 nan 8.240 nan 0.000 0.501 75 V N 2.932 122.913 119.914 0.111 0.000 2.540 75 V HA 0.687 4.809 4.120 0.003 0.000 0.302 75 V C -0.714 175.466 176.094 0.143 0.000 1.035 75 V CA -1.179 61.181 62.300 0.100 0.000 0.873 75 V CB 1.199 33.067 31.823 0.076 0.000 0.992 75 V HN 0.754 nan 8.190 nan 0.000 0.428 76 L N 5.002 126.283 121.223 0.097 0.000 2.312 76 L HA 0.713 5.055 4.340 0.003 0.000 0.281 76 L C -0.442 176.478 176.870 0.084 0.000 1.070 76 L CA -0.789 54.105 54.840 0.090 0.000 0.805 76 L CB 1.698 43.787 42.059 0.050 0.000 1.174 76 L HN 0.527 nan 8.230 nan 0.000 0.434 77 V N 2.195 122.167 119.914 0.097 0.000 2.409 77 V HA 0.883 5.005 4.120 0.003 0.000 0.291 77 V C 0.410 176.501 176.094 -0.004 0.000 1.020 77 V CA -0.211 62.125 62.300 0.060 0.000 0.848 77 V CB 1.071 32.965 31.823 0.118 0.000 0.990 77 V HN 1.005 nan 8.190 nan 0.000 0.430 78 G N 4.955 113.748 108.800 -0.013 0.000 2.634 78 G HA2 0.550 4.511 3.960 0.003 0.000 0.309 78 G HA3 0.550 4.511 3.960 0.003 0.000 0.309 78 G C -3.089 171.798 174.900 -0.022 0.000 1.299 78 G CA -0.669 44.413 45.100 -0.029 0.000 0.798 78 G HN 0.385 nan 8.290 nan 0.000 0.490 79 P HA 0.191 nan 4.420 nan 0.000 0.230 79 P C -0.084 177.208 177.300 -0.012 0.000 1.791 79 P CA 0.352 63.443 63.100 -0.015 0.000 1.020 79 P CB 0.056 31.748 31.700 -0.012 0.000 1.977 80 T N 2.178 116.724 114.554 -0.013 0.000 2.875 80 T HA 0.354 4.705 4.350 0.003 0.000 0.284 80 T C -1.169 173.523 174.700 -0.013 0.000 0.995 80 T CA -2.146 59.946 62.100 -0.014 0.000 1.060 80 T CB 1.020 69.880 68.868 -0.014 0.000 0.967 80 T HN 0.080 nan 8.240 nan 0.000 0.476 81 P HA 0.134 nan 4.420 nan 0.000 0.227 81 P C -0.169 177.125 177.300 -0.010 0.000 1.161 81 P CA 0.326 63.419 63.100 -0.011 0.000 0.788 81 P CB 0.295 31.988 31.700 -0.011 0.000 0.822 82 V N 0.388 120.295 119.914 -0.011 0.000 2.925 82 V HA 0.286 4.408 4.120 0.003 0.000 0.311 82 V C -0.248 175.840 176.094 -0.010 0.000 1.104 82 V CA -1.020 61.274 62.300 -0.010 0.000 0.954 82 V CB 2.063 33.880 31.823 -0.010 0.000 1.022 82 V HN -0.103 nan 8.190 nan 0.000 0.427 83 N N 3.354 122.049 118.700 -0.008 0.000 2.442 83 N HA 0.374 5.116 4.740 0.003 0.000 0.265 83 N C -0.875 174.631 175.510 -0.007 0.000 1.138 83 N CA -0.193 52.853 53.050 -0.007 0.000 0.956 83 N CB 1.053 39.536 38.487 -0.006 0.000 1.067 83 N HN 0.428 nan 8.380 nan 0.000 0.474 84 I N 3.607 124.173 120.570 -0.007 0.000 2.377 84 I HA 0.334 4.506 4.170 0.003 0.000 0.293 84 I C 0.184 176.299 176.117 -0.004 0.000 0.987 84 I CA -0.582 60.713 61.300 -0.008 0.000 1.185 84 I CB 1.487 39.480 38.000 -0.012 0.000 1.341 84 I HN 0.211 nan 8.210 nan 0.000 0.455 85 I N 5.730 126.297 120.570 -0.005 0.000 2.337 85 I HA 0.313 4.485 4.170 0.003 0.000 0.285 85 I C 0.898 177.012 176.117 -0.006 0.000 1.041 85 I CA -0.051 61.247 61.300 -0.004 0.000 1.199 85 I CB 0.727 38.723 38.000 -0.006 0.000 1.370 85 I HN 0.578 nan 8.210 nan 0.000 0.470 86 G N 5.411 114.209 108.800 -0.002 0.000 2.588 86 G HA2 0.286 4.248 3.960 0.003 0.000 0.281 86 G HA3 0.286 4.248 3.960 0.003 0.000 0.281 86 G C 0.978 175.876 174.900 -0.003 0.000 1.236 86 G CA -0.471 44.627 45.100 -0.004 0.000 0.969 86 G HN 0.568 nan 8.290 nan 0.000 0.504 87 R N 0.152 120.650 120.500 -0.003 0.000 2.139 87 R HA -0.169 4.172 4.340 0.003 0.000 0.243 87 R C 2.465 178.767 176.300 0.002 0.000 1.145 87 R CA 1.608 57.707 56.100 -0.002 0.000 0.976 87 R CB -0.217 30.083 30.300 -0.000 0.000 0.866 87 R HN 0.732 nan 8.270 nan 0.000 0.449 88 N N 1.186 119.890 118.700 0.006 0.000 2.149 88 N HA -0.202 4.540 4.740 0.003 0.000 0.188 88 N C 1.585 177.102 175.510 0.011 0.000 1.019 88 N CA 1.563 54.619 53.050 0.011 0.000 0.857 88 N CB -0.391 38.106 38.487 0.017 0.000 0.997 88 N HN 0.305 nan 8.380 nan 0.000 0.426 89 L N -0.258 120.970 121.223 0.008 0.000 2.463 89 L HA 0.219 4.561 4.340 0.003 0.000 0.219 89 L C 2.479 179.347 176.870 -0.003 0.000 1.088 89 L CA -0.030 54.814 54.840 0.007 0.000 0.849 89 L CB -0.159 41.906 42.059 0.010 0.000 1.012 89 L HN 0.013 nan 8.230 nan 0.000 0.468 90 L N 0.398 121.616 121.223 -0.008 0.000 2.012 90 L HA -0.214 4.127 4.340 0.003 0.000 0.210 90 L C 2.869 179.727 176.870 -0.020 0.000 1.073 90 L CA 2.196 57.024 54.840 -0.020 0.000 0.748 90 L CB -0.939 41.110 42.059 -0.018 0.000 0.891 90 L HN 0.458 nan 8.230 nan 0.000 0.431 91 T N -3.542 111.007 114.554 -0.009 0.000 2.803 91 T HA -0.220 4.131 4.350 0.003 0.000 0.269 91 T C 1.800 176.499 174.700 -0.002 0.000 1.052 91 T CA 0.871 62.968 62.100 -0.006 0.000 1.136 91 T CB -0.259 68.609 68.868 0.000 0.000 0.864 91 T HN 0.258 nan 8.240 nan 0.000 0.467 92 Q N 1.505 121.306 119.800 0.002 0.000 2.170 92 Q HA 0.064 4.406 4.340 0.003 0.000 0.203 92 Q C 2.445 178.455 176.000 0.016 0.000 0.976 92 Q CA 1.254 57.064 55.803 0.013 0.000 0.858 92 Q CB -0.533 28.216 28.738 0.019 0.000 0.907 92 Q HN 0.903 nan 8.270 nan 0.000 0.433 93 I N -3.623 116.940 120.570 -0.013 0.000 3.812 93 I HA 0.354 4.526 4.170 0.003 0.000 0.320 93 I C 0.682 176.756 176.117 -0.072 0.000 1.276 93 I CA 0.512 61.781 61.300 -0.052 0.000 1.164 93 I CB -0.370 37.523 38.000 -0.178 0.000 1.009 93 I HN 0.133 nan 8.210 nan 0.000 0.431 94 G N 1.654 110.436 108.800 -0.031 0.000 2.246 94 G HA2 -0.304 3.658 3.960 0.003 0.000 0.273 94 G HA3 -0.304 3.658 3.960 0.003 0.000 0.273 94 G C 0.193 175.068 174.900 -0.042 0.000 1.055 94 G CA 0.124 45.210 45.100 -0.024 0.000 0.851 94 G HN 0.597 nan 8.290 nan 0.000 0.500 95 C N 0.592 119.861 119.300 -0.051 0.000 2.632 95 C HA 0.760 5.222 4.460 0.003 0.000 0.415 95 C C 1.050 176.024 174.990 -0.027 0.000 1.332 95 C CA 0.986 59.975 59.018 -0.049 0.000 1.874 95 C CB 0.463 28.173 27.740 -0.051 0.000 2.596 95 C HN 0.681 nan 8.230 nan 0.000 0.590 96 T N 4.642 119.184 114.554 -0.022 0.000 2.903 96 T HA 0.555 4.907 4.350 0.003 0.000 0.299 96 T C -1.396 173.305 174.700 0.001 0.000 1.093 96 T CA -0.508 61.586 62.100 -0.010 0.000 1.002 96 T CB 1.182 70.041 68.868 -0.015 0.000 1.127 96 T HN 0.585 nan 8.240 nan 0.000 0.488 97 L N 4.106 125.340 121.223 0.018 0.000 2.280 97 L HA 0.628 4.970 4.340 0.003 0.000 0.287 97 L C -0.689 176.220 176.870 0.065 0.000 1.023 97 L CA -0.104 54.770 54.840 0.056 0.000 0.819 97 L CB 0.665 42.774 42.059 0.084 0.000 1.212 97 L HN 0.643 nan 8.230 nan 0.000 0.420 98 N N 4.710 123.456 118.700 0.076 0.000 2.269 98 N HA 0.832 5.574 4.740 0.003 0.000 0.304 98 N C -1.245 174.358 175.510 0.156 0.000 1.072 98 N CA -0.342 52.724 53.050 0.027 0.000 0.802 98 N CB 1.734 40.217 38.487 -0.007 0.000 1.348 98 N HN 0.464 nan 8.380 nan 0.000 0.484 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.529 4.527 0.003 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574