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 3em4_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGL DATA SEQUENCE GGFIKVRQYD QIPVEICGHK VIGTVLVGPT 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 0.000 177.274 177.300 -0.044 0.000 1.155 1 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 1 P CB 0.000 31.682 31.700 -0.029 0.000 0.726 2 Q N 0.716 120.482 119.800 -0.057 0.000 2.462 2 Q HA 0.649 4.983 4.340 -0.010 0.000 0.247 2 Q C -0.278 175.648 176.000 -0.123 0.000 1.044 2 Q CA -0.426 55.331 55.803 -0.077 0.000 0.803 2 Q CB 0.306 29.004 28.738 -0.067 0.000 1.190 2 Q HN 0.447 nan 8.270 nan 0.000 0.507 3 I N 3.200 123.694 120.570 -0.128 0.000 2.312 3 I HA 0.260 4.424 4.170 -0.010 0.000 0.291 3 I C 1.189 177.155 176.117 -0.251 0.000 1.031 3 I CA -0.606 60.593 61.300 -0.168 0.000 1.293 3 I CB 1.608 39.537 38.000 -0.118 0.000 1.403 3 I HN 0.737 nan 8.210 nan 0.000 0.484 4 T N 3.923 118.219 114.554 -0.430 0.000 2.813 4 T HA 0.322 4.665 4.350 -0.010 0.000 0.297 4 T C 0.543 174.967 174.700 -0.461 0.000 1.036 4 T CA -0.441 61.230 62.100 -0.715 0.000 1.044 4 T CB 1.114 68.978 68.868 -1.675 0.000 0.993 4 T HN 0.489 nan 8.240 nan 0.000 0.535 5 L N 0.213 121.210 121.223 -0.377 0.000 3.014 5 L HA 0.252 4.586 4.340 -0.010 0.000 0.263 5 L C 1.274 178.202 176.870 0.097 0.000 1.207 5 L CA -0.611 54.177 54.840 -0.087 0.000 1.017 5 L CB -0.030 42.015 42.059 -0.023 0.000 1.360 5 L HN 0.710 nan 8.230 nan 0.000 0.560 6 W N 1.427 122.726 121.300 -0.003 0.000 2.374 6 W HA -0.047 4.606 4.660 -0.010 0.000 0.288 6 W C 1.381 177.897 176.519 -0.005 0.000 1.218 6 W CA 0.569 57.912 57.345 -0.004 0.000 1.245 6 W CB -0.774 28.685 29.460 -0.001 0.000 1.126 6 W HN 0.089 nan 8.180 nan 0.000 0.545 7 K N 0.632 121.130 120.400 0.164 0.000 2.346 7 K HA 0.615 4.929 4.320 -0.010 0.000 0.238 7 K C 0.019 176.640 176.600 0.035 0.000 1.039 7 K CA -1.058 55.280 56.287 0.085 0.000 0.861 7 K CB 0.385 32.927 32.500 0.070 0.000 1.278 7 K HN -0.049 nan 8.250 nan 0.000 0.460 8 R N 1.890 122.403 120.500 0.022 0.000 2.484 8 R HA 0.128 4.462 4.340 -0.010 0.000 0.293 8 R C -1.925 174.369 176.300 -0.010 0.000 1.023 8 R CA -1.234 54.868 56.100 0.004 0.000 1.037 8 R CB 0.373 30.674 30.300 0.003 0.000 0.951 8 R HN 0.477 nan 8.270 nan 0.000 0.418 9 P HA 0.043 nan 4.420 nan 0.000 0.249 9 P C -0.746 176.539 177.300 -0.025 0.000 1.737 9 P CA 0.254 63.334 63.100 -0.033 0.000 1.128 9 P CB 0.128 31.803 31.700 -0.042 0.000 1.942 10 L N 3.167 124.379 121.223 -0.019 0.000 2.292 10 L HA 0.513 4.847 4.340 -0.010 0.000 0.284 10 L C 0.850 177.711 176.870 -0.015 0.000 1.065 10 L CA -0.811 54.020 54.840 -0.015 0.000 0.806 10 L CB 1.613 43.666 42.059 -0.009 0.000 1.175 10 L HN 0.116 nan 8.230 nan 0.000 0.431 11 V N -0.628 119.278 119.914 -0.013 0.000 3.160 11 V HA 0.574 4.687 4.120 -0.010 0.000 0.310 11 V C -0.113 175.977 176.094 -0.006 0.000 1.181 11 V CA -0.702 61.592 62.300 -0.010 0.000 1.047 11 V CB 1.917 33.733 31.823 -0.011 0.000 1.068 11 V HN 0.617 nan 8.190 nan 0.000 0.441 12 T N 3.816 118.369 114.554 -0.001 0.000 2.832 12 T HA 0.620 4.963 4.350 -0.010 0.000 0.296 12 T C 0.006 174.707 174.700 0.002 0.000 0.968 12 T CA 0.197 62.297 62.100 -0.001 0.000 1.107 12 T CB 0.206 69.074 68.868 0.001 0.000 0.916 12 T HN 0.915 nan 8.240 nan 0.000 0.517 13 I N 0.768 121.337 120.570 -0.002 0.000 2.603 13 I HA 0.733 4.897 4.170 -0.010 0.000 0.300 13 I C -0.259 175.855 176.117 -0.005 0.000 1.017 13 I CA -1.303 59.996 61.300 -0.001 0.000 1.098 13 I CB 1.876 39.873 38.000 -0.005 0.000 1.279 13 I HN 0.392 nan 8.210 nan 0.000 0.437 14 R N 5.876 126.374 120.500 -0.003 0.000 2.445 14 R HA 0.702 5.035 4.340 -0.010 0.000 0.308 14 R C -1.536 174.757 176.300 -0.012 0.000 0.961 14 R CA -0.710 55.385 56.100 -0.008 0.000 0.862 14 R CB 1.749 32.045 30.300 -0.006 0.000 1.144 14 R HN 0.943 nan 8.270 nan 0.000 0.447 15 I N 4.092 124.649 120.570 -0.021 0.000 2.560 15 I HA 0.316 4.480 4.170 -0.010 0.000 0.278 15 I C -0.026 176.069 176.117 -0.036 0.000 1.089 15 I CA 0.162 61.445 61.300 -0.029 0.000 1.086 15 I CB 1.281 39.257 38.000 -0.039 0.000 1.202 15 I HN 0.947 nan 8.210 nan 0.000 0.471 16 G N 4.611 113.394 108.800 -0.028 0.000 2.256 16 G HA2 -0.095 3.859 3.960 -0.010 0.000 0.272 16 G HA3 -0.095 3.859 3.960 -0.010 0.000 0.272 16 G C 0.998 175.883 174.900 -0.025 0.000 1.076 16 G CA 0.193 45.275 45.100 -0.029 0.000 0.882 16 G HN 1.898 nan 8.290 nan 0.000 0.497 17 G N -1.881 106.907 108.800 -0.020 0.000 2.245 17 G HA2 -0.276 3.678 3.960 -0.010 0.000 0.264 17 G HA3 -0.276 3.678 3.960 -0.010 0.000 0.264 17 G C 0.401 175.289 174.900 -0.019 0.000 0.985 17 G CA 1.055 46.145 45.100 -0.018 0.000 0.625 17 G HN 1.184 nan 8.290 nan 0.000 0.536 18 Q N 0.261 120.046 119.800 -0.025 0.000 2.274 18 Q HA 0.586 4.920 4.340 -0.010 0.000 0.256 18 Q C 0.438 176.425 176.000 -0.021 0.000 0.927 18 Q CA -0.130 55.658 55.803 -0.025 0.000 0.939 18 Q CB 1.487 30.204 28.738 -0.034 0.000 1.201 18 Q HN 0.500 nan 8.270 nan 0.000 0.426 19 L N 2.780 123.992 121.223 -0.017 0.000 2.312 19 L HA 0.467 4.800 4.340 -0.010 0.000 0.281 19 L C 0.272 177.133 176.870 -0.016 0.000 1.070 19 L CA -0.174 54.657 54.840 -0.014 0.000 0.805 19 L CB 0.846 42.899 42.059 -0.011 0.000 1.174 19 L HN 0.353 nan 8.230 nan 0.000 0.434 20 K N 1.959 122.350 120.400 -0.015 0.000 2.512 20 K HA 0.394 4.707 4.320 -0.010 0.000 0.263 20 K C -1.352 175.241 176.600 -0.013 0.000 0.966 20 K CA -0.920 55.358 56.287 -0.016 0.000 0.851 20 K CB 2.779 35.266 32.500 -0.021 0.000 1.395 20 K HN 0.406 nan 8.250 nan 0.000 0.440 21 E N 0.837 121.030 120.200 -0.013 0.000 2.249 21 E HA 0.564 4.908 4.350 -0.010 0.000 0.280 21 E C -1.497 175.095 176.600 -0.013 0.000 1.016 21 E CA -0.437 55.956 56.400 -0.011 0.000 0.830 21 E CB 1.318 31.012 29.700 -0.010 0.000 1.081 21 E HN 0.611 nan 8.360 nan 0.000 0.395 22 A N 3.645 126.458 122.820 -0.013 0.000 2.587 22 A HA 0.561 4.875 4.320 -0.010 0.000 0.293 22 A C -1.898 175.677 177.584 -0.015 0.000 1.087 22 A CA -0.792 51.236 52.037 -0.014 0.000 0.692 22 A CB 1.235 20.227 19.000 -0.015 0.000 1.291 22 A HN 0.560 nan 8.150 nan 0.000 0.407 23 L N 1.478 122.691 121.223 -0.017 0.000 2.282 23 L HA 0.585 4.919 4.340 -0.010 0.000 0.288 23 L C -0.843 176.015 176.870 -0.021 0.000 1.033 23 L CA -0.314 54.515 54.840 -0.018 0.000 0.807 23 L CB 0.843 42.892 42.059 -0.017 0.000 1.209 23 L HN 0.591 nan 8.230 nan 0.000 0.423 24 L N 5.046 126.254 121.223 -0.025 0.000 2.456 24 L HA 0.262 4.595 4.340 -0.010 0.000 0.277 24 L C -0.431 176.423 176.870 -0.026 0.000 1.124 24 L CA 0.086 54.909 54.840 -0.028 0.000 0.880 24 L CB 0.181 42.218 42.059 -0.037 0.000 1.192 24 L HN 0.604 nan 8.230 nan 0.000 0.463 25 D N 1.930 122.316 120.400 -0.023 0.000 2.408 25 D HA 0.102 4.736 4.640 -0.010 0.000 0.261 25 D C 1.154 177.443 176.300 -0.019 0.000 1.190 25 D CA -0.329 53.658 54.000 -0.021 0.000 0.910 25 D CB 1.380 42.167 40.800 -0.021 0.000 1.097 25 D HN 0.582 nan 8.370 nan 0.000 0.522 26 T N -0.608 113.936 114.554 -0.016 0.000 3.035 26 T HA 0.019 4.363 4.350 -0.010 0.000 0.268 26 T C 1.727 176.420 174.700 -0.011 0.000 1.109 26 T CA 0.698 62.791 62.100 -0.011 0.000 1.119 26 T CB 0.093 68.958 68.868 -0.005 0.000 0.900 26 T HN 0.271 nan 8.240 nan 0.000 0.503 27 G N 0.700 109.491 108.800 -0.016 0.000 2.920 27 G HA2 0.475 4.428 3.960 -0.010 0.000 0.208 27 G HA3 0.475 4.428 3.960 -0.010 0.000 0.208 27 G C 0.437 175.323 174.900 -0.023 0.000 1.159 27 G CA 0.037 45.126 45.100 -0.019 0.000 0.784 27 G HN 0.823 nan 8.290 nan 0.000 0.535 28 A N 0.323 123.129 122.820 -0.022 0.000 2.271 28 A HA 0.543 4.857 4.320 -0.010 0.000 0.317 28 A C 0.589 178.162 177.584 -0.018 0.000 1.245 28 A CA -0.479 51.543 52.037 -0.025 0.000 0.857 28 A CB 0.935 19.920 19.000 -0.025 0.000 1.175 28 A HN 0.027 nan 8.150 nan 0.000 0.512 29 D N 0.845 121.234 120.400 -0.018 0.000 2.144 29 D HA -0.045 4.589 4.640 -0.010 0.000 0.200 29 D C 0.003 176.300 176.300 -0.004 0.000 0.978 29 D CA 1.631 55.627 54.000 -0.008 0.000 0.833 29 D CB 0.234 41.031 40.800 -0.004 0.000 0.961 29 D HN 0.609 nan 8.370 nan 0.000 0.470 30 D N -0.786 119.609 120.400 -0.007 0.000 2.374 30 D HA 0.257 4.890 4.640 -0.010 0.000 0.239 30 D C -0.356 175.942 176.300 -0.003 0.000 0.991 30 D CA -0.299 53.701 54.000 0.000 0.000 0.960 30 D CB 1.541 42.343 40.800 0.004 0.000 1.284 30 D HN -0.252 nan 8.370 nan 0.000 0.512 31 T N 0.613 115.170 114.554 0.005 0.000 2.771 31 T HA 0.431 4.775 4.350 -0.010 0.000 0.291 31 T C -0.121 174.584 174.700 0.008 0.000 0.954 31 T CA -0.450 61.652 62.100 0.004 0.000 1.045 31 T CB 0.691 69.563 68.868 0.008 0.000 0.917 31 T HN 0.035 nan 8.240 nan 0.000 0.484 32 V N 5.588 125.501 119.914 -0.002 0.000 2.483 32 V HA 0.492 4.606 4.120 -0.010 0.000 0.297 32 V C -0.316 175.772 176.094 -0.010 0.000 1.027 32 V CA -0.908 61.391 62.300 -0.003 0.000 0.855 32 V CB 1.434 33.249 31.823 -0.013 0.000 0.995 32 V HN 0.727 nan 8.190 nan 0.000 0.424 33 L N 3.746 124.963 121.223 -0.010 0.000 2.330 33 L HA 0.619 4.953 4.340 -0.010 0.000 0.271 33 L C 0.680 177.534 176.870 -0.027 0.000 1.013 33 L CA -0.754 54.073 54.840 -0.022 0.000 0.816 33 L CB 1.965 44.005 42.059 -0.031 0.000 1.287 33 L HN 0.786 nan 8.230 nan 0.000 0.435 34 E N 0.963 121.145 120.200 -0.030 0.000 2.410 34 E HA 0.086 4.430 4.350 -0.010 0.000 0.255 34 E C -0.566 176.008 176.600 -0.043 0.000 1.194 34 E CA -0.818 55.563 56.400 -0.032 0.000 0.955 34 E CB 0.602 30.285 29.700 -0.028 0.000 0.988 34 E HN 0.332 nan 8.360 nan 0.000 0.461 35 E N 1.188 121.362 120.200 -0.043 0.000 2.558 35 E HA -0.036 4.308 4.350 -0.010 0.000 0.255 35 E C -0.024 176.538 176.600 -0.064 0.000 0.968 35 E CA 0.818 57.185 56.400 -0.055 0.000 0.939 35 E CB 0.133 29.805 29.700 -0.048 0.000 0.921 35 E HN 0.501 nan 8.360 nan 0.000 0.477 36 M N 1.547 121.094 119.600 -0.088 0.000 2.732 36 M HA 0.419 4.893 4.480 -0.010 0.000 0.272 36 M C -1.084 175.131 176.300 -0.140 0.000 1.203 36 M CA -1.018 54.221 55.300 -0.101 0.000 0.841 36 M CB 1.610 34.147 32.600 -0.105 0.000 1.685 36 M HN -0.079 nan 8.290 nan 0.000 0.492 37 N N 1.765 120.388 118.700 -0.130 0.000 2.499 37 N HA 0.675 5.409 4.740 -0.010 0.000 0.281 37 N C -1.470 173.901 175.510 -0.230 0.000 1.098 37 N CA -0.154 52.809 53.050 -0.145 0.000 0.979 37 N CB 1.772 40.213 38.487 -0.077 0.000 1.121 37 N HN 0.572 nan 8.380 nan 0.000 0.466 38 L N 2.525 123.521 121.223 -0.377 0.000 2.370 38 L HA 0.508 4.842 4.340 -0.010 0.000 0.266 38 L C -2.136 174.600 176.870 -0.223 0.000 1.002 38 L CA -1.853 52.704 54.840 -0.472 0.000 0.818 38 L CB 2.361 43.802 42.059 -1.029 0.000 1.325 38 L HN 0.296 nan 8.230 nan 0.000 0.418 39 P HA 0.467 nan 4.420 nan 0.000 0.274 39 P C -0.120 177.295 177.300 0.192 0.000 1.231 39 P CA 0.121 63.258 63.100 0.061 0.000 0.790 39 P CB 1.050 32.770 31.700 0.034 0.000 0.951 40 G N -1.411 107.531 108.800 0.237 0.000 2.603 40 G HA2 0.347 4.301 3.960 -0.010 0.000 0.686 40 G HA3 0.347 4.301 3.960 -0.010 0.000 0.686 40 G C -0.399 174.699 174.900 0.330 0.000 1.286 40 G CA -0.346 44.905 45.100 0.252 0.000 0.871 40 G HN 0.647 nan 8.290 nan 0.000 0.568 41 K N -0.172 120.333 120.400 0.175 0.000 2.230 41 K HA 0.696 5.010 4.320 -0.010 0.000 0.253 41 K C 0.472 177.094 176.600 0.036 0.000 1.008 41 K CA 0.972 57.283 56.287 0.040 0.000 0.910 41 K CB 0.440 32.904 32.500 -0.059 0.000 0.994 41 K HN 2.019 nan 8.250 nan 0.000 0.495 42 W N -2.666 118.488 121.300 -0.244 0.000 3.296 42 W HA 0.654 5.307 4.660 -0.012 0.000 0.314 42 W C -0.580 175.790 176.519 -0.247 0.000 1.238 42 W CA -0.939 56.137 57.345 -0.448 0.000 1.193 42 W CB 0.318 29.206 29.460 -0.953 0.000 1.383 42 W HN 0.863 nan 8.180 nan 0.000 0.545 43 K N 2.239 122.641 120.400 0.003 0.000 2.182 43 K HA 0.676 4.990 4.320 -0.010 0.000 0.262 43 K C -2.940 173.775 176.600 0.192 0.000 0.957 43 K CA -1.751 54.535 56.287 -0.002 0.000 0.842 43 K CB 0.717 33.201 32.500 -0.026 0.000 1.099 43 K HN 0.257 nan 8.250 nan 0.000 0.438 44 P HA 0.224 nan 4.420 nan 0.000 0.264 44 P C -0.320 177.046 177.300 0.110 0.000 1.193 44 P CA 0.245 63.465 63.100 0.200 0.000 0.763 44 P CB 0.744 32.545 31.700 0.168 0.000 0.810 45 K N 2.799 123.262 120.400 0.105 0.000 2.395 45 K HA 0.808 5.122 4.320 -0.010 0.000 0.245 45 K C -0.568 176.096 176.600 0.107 0.000 1.017 45 K CA -0.666 55.675 56.287 0.090 0.000 0.852 45 K CB 1.252 33.800 32.500 0.080 0.000 1.311 45 K HN 0.360 nan 8.250 nan 0.000 0.452 46 M N 2.431 122.112 119.600 0.136 0.000 2.243 46 M HA 0.546 5.020 4.480 -0.010 0.000 0.324 46 M C -0.421 176.041 176.300 0.270 0.000 1.031 46 M CA -1.015 54.418 55.300 0.222 0.000 0.949 46 M CB 0.679 33.423 32.600 0.239 0.000 1.615 46 M HN 0.799 nan 8.290 nan 0.000 0.430 47 I N -0.524 120.145 120.570 0.165 0.000 2.646 47 I HA 0.940 5.104 4.170 -0.010 0.000 0.299 47 I C 0.036 175.811 176.117 -0.571 0.000 1.036 47 I CA -0.871 60.390 61.300 -0.064 0.000 1.074 47 I CB 2.272 40.233 38.000 -0.065 0.000 1.258 47 I HN 0.673 nan 8.210 nan 0.000 0.430 48 G N 3.305 111.471 108.800 -1.058 0.000 2.384 48 G HA2 0.605 4.559 3.960 -0.010 0.000 0.316 48 G HA3 0.605 4.559 3.960 -0.010 0.000 0.316 48 G C -0.112 174.409 174.900 -0.632 0.000 1.160 48 G CA -0.474 43.634 45.100 -1.654 0.000 0.936 48 G HN 1.039 nan 8.290 nan 0.000 0.455 49 G N 0.963 109.512 108.800 -0.417 0.000 2.543 49 G HA2 0.386 4.340 3.960 -0.010 0.000 0.267 49 G HA3 0.386 4.340 3.960 -0.010 0.000 0.267 49 G C 1.034 175.851 174.900 -0.138 0.000 1.406 49 G CA -0.532 44.444 45.100 -0.207 0.000 1.048 49 G HN 0.645 nan 8.290 nan 0.000 0.548 50 L N -0.230 120.946 121.223 -0.078 0.000 2.093 50 L HA 0.158 4.492 4.340 -0.010 0.000 0.208 50 L C 2.526 179.384 176.870 -0.019 0.000 1.085 50 L CA 2.421 57.237 54.840 -0.041 0.000 0.755 50 L CB -0.382 41.660 42.059 -0.029 0.000 0.904 50 L HN 0.532 nan 8.230 nan 0.000 0.435 51 G N -1.530 107.260 108.800 -0.018 0.000 2.880 51 G HA2 0.439 4.393 3.960 -0.010 0.000 0.209 51 G HA3 0.439 4.393 3.960 -0.010 0.000 0.209 51 G C 0.628 175.551 174.900 0.038 0.000 1.157 51 G CA 0.451 45.556 45.100 0.008 0.000 0.779 51 G HN 0.799 nan 8.290 nan 0.000 0.539 52 G N -1.115 107.708 108.800 0.038 0.000 2.302 52 G HA2 0.209 4.163 3.960 -0.010 0.000 0.276 52 G HA3 0.209 4.163 3.960 -0.010 0.000 0.276 52 G C -1.318 173.642 174.900 0.100 0.000 1.316 52 G CA -1.104 44.090 45.100 0.158 0.000 0.988 52 G HN 0.095 nan 8.290 nan 0.000 0.479 53 F N 0.813 120.766 119.950 0.006 0.000 2.425 53 F HA 0.786 5.312 4.527 -0.001 0.000 0.331 53 F C 1.083 176.887 175.800 0.007 0.000 1.085 53 F CA -0.629 57.375 58.000 0.007 0.000 1.028 53 F CB 1.670 40.675 39.000 0.008 0.000 1.177 53 F HN 0.595 nan 8.300 nan 0.000 0.487 54 I N -1.018 119.624 120.570 0.120 0.000 2.693 54 I HA 0.837 5.001 4.170 -0.010 0.000 0.303 54 I C -0.499 175.683 176.117 0.108 0.000 1.025 54 I CA -1.176 60.176 61.300 0.086 0.000 1.086 54 I CB 1.393 39.408 38.000 0.025 0.000 1.268 54 I HN 0.503 nan 8.210 nan 0.000 0.440 55 K N 4.419 124.870 120.400 0.085 0.000 2.172 55 K HA 0.759 5.073 4.320 -0.010 0.000 0.276 55 K C -0.486 176.143 176.600 0.049 0.000 1.013 55 K CA -0.146 56.189 56.287 0.080 0.000 0.913 55 K CB 1.094 33.639 32.500 0.075 0.000 1.055 55 K HN 0.900 nan 8.250 nan 0.000 0.461 56 V N -1.529 118.416 119.914 0.052 0.000 3.155 56 V HA 0.729 4.843 4.120 -0.010 0.000 0.313 56 V C -0.413 175.697 176.094 0.026 0.000 1.162 56 V CA -1.475 60.839 62.300 0.024 0.000 1.048 56 V CB 1.939 33.780 31.823 0.029 0.000 1.092 56 V HN 0.828 nan 8.190 nan 0.000 0.447 57 R N 1.286 121.764 120.500 -0.036 0.000 2.338 57 R HA 0.481 4.814 4.340 -0.010 0.000 0.317 57 R C -0.690 175.601 176.300 -0.016 0.000 0.968 57 R CA -0.440 55.613 56.100 -0.079 0.000 0.849 57 R CB 1.783 31.758 30.300 -0.542 0.000 1.128 57 R HN 0.882 nan 8.270 nan 0.000 0.448 58 Q N 3.329 123.135 119.800 0.010 0.000 2.296 58 Q HA 0.191 4.525 4.340 -0.010 0.000 0.257 58 Q C -1.417 174.513 176.000 -0.116 0.000 0.942 58 Q CA -0.354 55.460 55.803 0.018 0.000 0.939 58 Q CB 0.703 29.468 28.738 0.046 0.000 1.198 58 Q HN 0.519 nan 8.270 nan 0.000 0.429 59 Y N 2.402 122.767 120.300 0.108 0.000 2.352 59 Y HA 0.317 4.863 4.550 -0.007 0.000 0.339 59 Y C -0.288 175.655 175.900 0.071 0.000 0.992 59 Y CA -0.787 57.377 58.100 0.107 0.000 1.100 59 Y CB 1.634 40.136 38.460 0.070 0.000 1.192 59 Y HN 0.591 nan 8.280 nan 0.000 0.458 60 D N 2.894 123.407 120.400 0.188 0.000 2.181 60 D HA 0.178 4.812 4.640 -0.010 0.000 0.248 60 D C -0.349 176.018 176.300 0.111 0.000 1.020 60 D CA -0.169 53.901 54.000 0.117 0.000 0.891 60 D CB 1.395 42.239 40.800 0.074 0.000 1.187 60 D HN 0.471 nan 8.370 nan 0.000 0.443 61 Q N 0.477 120.324 119.800 0.079 0.000 2.463 61 Q HA -0.162 4.172 4.340 -0.010 0.000 0.299 61 Q C -0.656 175.381 176.000 0.063 0.000 1.353 61 Q CA 0.595 56.435 55.803 0.062 0.000 0.828 61 Q CB -1.113 27.657 28.738 0.053 0.000 1.157 61 Q HN 0.419 nan 8.270 nan 0.000 0.436 62 I N 1.953 122.562 120.570 0.065 0.000 2.325 62 I HA 0.244 4.408 4.170 -0.010 0.000 0.291 62 I C -1.757 174.375 176.117 0.026 0.000 1.019 62 I CA -2.397 58.929 61.300 0.044 0.000 1.302 62 I CB 0.819 38.843 38.000 0.040 0.000 1.401 62 I HN -0.087 nan 8.210 nan 0.000 0.485 63 P HA 0.232 nan 4.420 nan 0.000 0.271 63 P C -0.650 176.653 177.300 0.005 0.000 1.220 63 P CA -0.013 63.094 63.100 0.013 0.000 0.768 63 P CB 0.995 32.701 31.700 0.010 0.000 0.848 64 V N 2.731 122.651 119.914 0.010 0.000 2.876 64 V HA 0.406 4.520 4.120 -0.010 0.000 0.312 64 V C -0.063 176.041 176.094 0.016 0.000 1.085 64 V CA -0.712 61.592 62.300 0.007 0.000 0.945 64 V CB 2.367 34.193 31.823 0.006 0.000 1.017 64 V HN 0.474 nan 8.190 nan 0.000 0.428 65 E N 2.898 123.107 120.200 0.015 0.000 2.155 65 E HA 0.610 4.954 4.350 -0.010 0.000 0.264 65 E C -1.512 175.109 176.600 0.035 0.000 0.886 65 E CA -0.533 55.884 56.400 0.028 0.000 0.752 65 E CB 1.474 31.184 29.700 0.016 0.000 1.133 65 E HN 0.633 nan 8.360 nan 0.000 0.414 66 I N 4.188 124.795 120.570 0.062 0.000 2.354 66 I HA 0.176 4.339 4.170 -0.010 0.000 0.286 66 I C -0.105 176.079 176.117 0.112 0.000 1.007 66 I CA -0.760 60.574 61.300 0.055 0.000 1.167 66 I CB 1.177 39.189 38.000 0.020 0.000 1.320 66 I HN 0.727 nan 8.210 nan 0.000 0.458 67 C N 5.214 124.563 119.300 0.082 0.000 3.899 67 C HA -0.148 4.305 4.460 -0.010 0.000 0.297 67 C C 1.518 176.588 174.990 0.133 0.000 1.371 67 C CA 0.305 59.388 59.018 0.107 0.000 2.088 67 C CB -2.803 25.014 27.740 0.130 0.000 1.346 67 C HN 1.312 nan 8.230 nan 0.000 0.658 68 G N 0.900 109.734 108.800 0.057 0.000 2.393 68 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.299 68 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.299 68 G C -0.148 174.697 174.900 -0.092 0.000 0.990 68 G CA 0.739 45.831 45.100 -0.013 0.000 1.118 68 G HN 0.979 nan 8.290 nan 0.000 0.513 69 H N -0.111 118.954 119.070 -0.009 0.000 2.589 69 H HA 0.314 4.863 4.556 -0.010 0.000 0.335 69 H C 0.109 175.434 175.328 -0.006 0.000 1.019 69 H CA -0.695 55.349 56.048 -0.007 0.000 1.213 69 H CB 1.447 31.205 29.762 -0.008 0.000 1.472 69 H HN 0.200 nan 8.280 nan 0.000 0.508 70 K N 2.844 123.287 120.400 0.072 0.000 2.248 70 K HA 0.398 4.712 4.320 -0.010 0.000 0.281 70 K C -0.689 175.941 176.600 0.051 0.000 1.054 70 K CA -0.367 55.946 56.287 0.043 0.000 0.903 70 K CB 1.400 33.908 32.500 0.013 0.000 1.077 70 K HN 0.169 nan 8.250 nan 0.000 0.474 71 V N 5.092 125.031 119.914 0.042 0.000 2.962 71 V HA 0.546 4.660 4.120 -0.010 0.000 0.313 71 V C -0.984 175.126 176.094 0.027 0.000 1.099 71 V CA -0.848 61.474 62.300 0.036 0.000 0.971 71 V CB 2.137 33.981 31.823 0.036 0.000 1.028 71 V HN 0.591 nan 8.190 nan 0.000 0.430 72 I N 3.210 123.795 120.570 0.025 0.000 2.548 72 I HA 0.806 4.970 4.170 -0.010 0.000 0.287 72 I C 0.208 176.342 176.117 0.028 0.000 1.103 72 I CA -0.159 61.157 61.300 0.026 0.000 1.049 72 I CB 1.860 39.875 38.000 0.025 0.000 1.232 72 I HN 0.800 nan 8.210 nan 0.000 0.429 73 G N 3.173 111.993 108.800 0.033 0.000 2.494 73 G HA2 0.369 4.323 3.960 -0.010 0.000 0.308 73 G HA3 0.369 4.323 3.960 -0.010 0.000 0.308 73 G C -1.280 173.650 174.900 0.050 0.000 1.263 73 G CA -0.462 44.660 45.100 0.037 0.000 0.840 73 G HN 0.307 nan 8.290 nan 0.000 0.479 74 T N 0.494 115.079 114.554 0.051 0.000 2.851 74 T HA 0.492 4.835 4.350 -0.010 0.000 0.298 74 T C -0.238 174.504 174.700 0.070 0.000 0.977 74 T CA 0.079 62.221 62.100 0.069 0.000 1.126 74 T CB 1.231 70.134 68.868 0.059 0.000 0.916 74 T HN 0.507 nan 8.240 nan 0.000 0.529 75 V N 5.508 125.485 119.914 0.105 0.000 2.444 75 V HA 0.406 4.520 4.120 -0.010 0.000 0.294 75 V C -0.145 176.036 176.094 0.146 0.000 1.022 75 V CA -0.874 61.483 62.300 0.095 0.000 0.850 75 V CB 1.459 33.321 31.823 0.065 0.000 0.992 75 V HN 0.717 nan 8.190 nan 0.000 0.426 76 L N 5.353 126.633 121.223 0.095 0.000 2.307 76 L HA 0.714 5.047 4.340 -0.010 0.000 0.282 76 L C -0.549 176.366 176.870 0.074 0.000 1.051 76 L CA -0.749 54.148 54.840 0.096 0.000 0.804 76 L CB 1.659 43.750 42.059 0.054 0.000 1.197 76 L HN 0.312 nan 8.230 nan 0.000 0.431 77 V N 1.706 121.671 119.914 0.085 0.000 2.604 77 V HA 0.965 5.079 4.120 -0.010 0.000 0.305 77 V C 0.360 176.449 176.094 -0.009 0.000 1.043 77 V CA -0.171 62.145 62.300 0.027 0.000 0.888 77 V CB 1.455 33.293 31.823 0.025 0.000 0.995 77 V HN 1.051 nan 8.190 nan 0.000 0.429 78 G N 4.854 113.641 108.800 -0.023 0.000 2.344 78 G HA2 0.326 4.279 3.960 -0.010 0.000 0.282 78 G HA3 0.326 4.279 3.960 -0.010 0.000 0.282 78 G C -3.205 171.682 174.900 -0.022 0.000 1.281 78 G CA -0.481 44.603 45.100 -0.027 0.000 0.877 78 G HN 0.439 nan 8.290 nan 0.000 0.494 79 P HA 0.253 nan 4.420 nan 0.000 0.237 79 P C -0.110 177.181 177.300 -0.015 0.000 1.788 79 P CA 0.426 63.517 63.100 -0.014 0.000 1.061 79 P CB 0.182 31.877 31.700 -0.007 0.000 1.967 80 T N 1.934 116.477 114.554 -0.019 0.000 2.867 80 T HA 0.430 4.773 4.350 -0.010 0.000 0.282 80 T C -1.507 173.182 174.700 -0.018 0.000 1.000 80 T CA -2.220 59.867 62.100 -0.020 0.000 1.042 80 T CB 0.982 69.837 68.868 -0.022 0.000 0.973 80 T HN -0.054 nan 8.240 nan 0.000 0.465 81 P HA 0.112 nan 4.420 nan 0.000 0.220 81 P C -0.042 177.249 177.300 -0.015 0.000 1.148 81 P CA 0.379 63.470 63.100 -0.015 0.000 0.803 81 P CB 0.207 31.899 31.700 -0.014 0.000 0.782 82 V N -0.464 119.440 119.914 -0.017 0.000 2.888 82 V HA 0.350 4.464 4.120 -0.010 0.000 0.309 82 V C -1.337 174.746 176.094 -0.018 0.000 1.114 82 V CA -1.183 61.106 62.300 -0.017 0.000 0.940 82 V CB 2.074 33.888 31.823 -0.015 0.000 1.021 82 V HN -0.186 nan 8.190 nan 0.000 0.426 83 N N 5.429 124.118 118.700 -0.018 0.000 2.452 83 N HA 0.296 5.030 4.740 -0.010 0.000 0.266 83 N C -0.637 174.862 175.510 -0.018 0.000 1.209 83 N CA 0.503 53.542 53.050 -0.019 0.000 0.929 83 N CB 0.746 39.221 38.487 -0.019 0.000 1.063 83 N HN 0.586 nan 8.380 nan 0.000 0.472 84 I N 3.734 124.294 120.570 -0.018 0.000 2.355 84 I HA 0.224 4.387 4.170 -0.010 0.000 0.288 84 I C 0.026 176.134 176.117 -0.015 0.000 0.999 84 I CA -0.707 60.582 61.300 -0.018 0.000 1.163 84 I CB 1.326 39.313 38.000 -0.021 0.000 1.316 84 I HN 0.181 nan 8.210 nan 0.000 0.454 85 I N 6.295 126.856 120.570 -0.016 0.000 2.294 85 I HA 0.272 4.436 4.170 -0.010 0.000 0.295 85 I C 0.978 177.085 176.117 -0.016 0.000 1.098 85 I CA 0.172 61.463 61.300 -0.015 0.000 1.277 85 I CB 0.042 38.030 38.000 -0.019 0.000 1.434 85 I HN 0.583 nan 8.210 nan 0.000 0.498 86 G N 5.921 114.714 108.800 -0.012 0.000 2.532 86 G HA2 0.348 4.302 3.960 -0.010 0.000 0.291 86 G HA3 0.348 4.302 3.960 -0.010 0.000 0.291 86 G C 0.914 175.808 174.900 -0.011 0.000 1.349 86 G CA -0.506 44.586 45.100 -0.012 0.000 1.038 86 G HN 0.540 nan 8.290 nan 0.000 0.518 87 R N -0.459 120.036 120.500 -0.008 0.000 2.115 87 R HA -0.112 4.221 4.340 -0.010 0.000 0.230 87 R C 2.416 178.713 176.300 -0.004 0.000 1.111 87 R CA 1.469 57.564 56.100 -0.007 0.000 0.976 87 R CB -0.366 29.932 30.300 -0.004 0.000 0.870 87 R HN 0.801 nan 8.270 nan 0.000 0.445 88 N N 0.684 119.384 118.700 0.000 0.000 2.137 88 N HA -0.199 4.535 4.740 -0.010 0.000 0.190 88 N C 1.518 177.030 175.510 0.003 0.000 1.017 88 N CA 1.311 54.364 53.050 0.005 0.000 0.859 88 N CB -0.245 38.249 38.487 0.012 0.000 1.002 88 N HN 0.193 nan 8.380 nan 0.000 0.428 89 L N -0.508 120.715 121.223 -0.001 0.000 2.463 89 L HA 0.204 4.538 4.340 -0.010 0.000 0.219 89 L C 2.002 178.861 176.870 -0.020 0.000 1.088 89 L CA 0.026 54.863 54.840 -0.005 0.000 0.849 89 L CB -0.099 41.959 42.059 -0.002 0.000 1.012 89 L HN 0.220 nan 8.230 nan 0.000 0.468 90 L N -0.024 121.185 121.223 -0.024 0.000 2.109 90 L HA -0.135 4.199 4.340 -0.010 0.000 0.207 90 L C 2.819 179.667 176.870 -0.037 0.000 1.086 90 L CA 1.761 56.578 54.840 -0.038 0.000 0.760 90 L CB -0.819 41.221 42.059 -0.032 0.000 0.910 90 L HN 0.401 nan 8.230 nan 0.000 0.437 91 T N -3.379 111.162 114.554 -0.022 0.000 2.867 91 T HA -0.206 4.138 4.350 -0.010 0.000 0.268 91 T C 1.749 176.439 174.700 -0.017 0.000 1.057 91 T CA 0.937 63.027 62.100 -0.017 0.000 1.136 91 T CB -0.197 68.667 68.868 -0.007 0.000 0.874 91 T HN 0.362 nan 8.240 nan 0.000 0.466 92 Q N 0.857 120.649 119.800 -0.014 0.000 2.172 92 Q HA 0.102 4.436 4.340 -0.010 0.000 0.200 92 Q C 2.354 178.348 176.000 -0.010 0.000 0.964 92 Q CA 1.359 57.160 55.803 -0.004 0.000 0.855 92 Q CB -0.357 28.385 28.738 0.007 0.000 0.918 92 Q HN 0.847 nan 8.270 nan 0.000 0.444 93 I N -3.463 117.076 120.570 -0.051 0.000 3.735 93 I HA 0.293 4.457 4.170 -0.010 0.000 0.310 93 I C 0.764 176.806 176.117 -0.125 0.000 1.270 93 I CA 0.618 61.842 61.300 -0.127 0.000 1.207 93 I CB -0.319 37.507 38.000 -0.290 0.000 1.013 93 I HN 0.159 nan 8.210 nan 0.000 0.452 94 G N 1.418 110.181 108.800 -0.062 0.000 2.176 94 G HA2 -0.299 3.655 3.960 -0.010 0.000 0.252 94 G HA3 -0.299 3.655 3.960 -0.010 0.000 0.252 94 G C 0.197 175.063 174.900 -0.057 0.000 1.024 94 G CA 0.084 45.157 45.100 -0.045 0.000 0.755 94 G HN 0.583 nan 8.290 nan 0.000 0.507 95 C N 1.938 121.199 119.300 -0.065 0.000 2.585 95 C HA 0.770 5.224 4.460 -0.010 0.000 0.406 95 C C 1.247 176.215 174.990 -0.036 0.000 1.312 95 C CA 0.713 59.694 59.018 -0.062 0.000 1.924 95 C CB -0.436 27.263 27.740 -0.068 0.000 2.578 95 C HN 1.015 nan 8.230 nan 0.000 0.580 96 T N 4.535 119.071 114.554 -0.030 0.000 2.916 96 T HA 0.567 4.911 4.350 -0.010 0.000 0.292 96 T C -0.729 173.972 174.700 0.002 0.000 1.055 96 T CA -0.817 61.275 62.100 -0.014 0.000 1.009 96 T CB 1.013 69.869 68.868 -0.020 0.000 1.118 96 T HN 0.587 nan 8.240 nan 0.000 0.497 97 L N 2.573 123.816 121.223 0.033 0.000 2.290 97 L HA 0.441 4.775 4.340 -0.010 0.000 0.284 97 L C 0.173 177.099 176.870 0.094 0.000 1.078 97 L CA -0.643 54.250 54.840 0.087 0.000 0.815 97 L CB 0.564 42.710 42.059 0.146 0.000 1.162 97 L HN 0.689 nan 8.230 nan 0.000 0.435 98 N N 5.003 123.763 118.700 0.100 0.000 2.314 98 N HA 0.647 5.381 4.740 -0.010 0.000 0.294 98 N C -1.083 174.525 175.510 0.163 0.000 1.029 98 N CA -0.335 52.727 53.050 0.020 0.000 0.845 98 N CB 2.487 40.962 38.487 -0.019 0.000 1.321 98 N HN 0.359 nan 8.380 nan 0.000 0.481 99 F N 0.000 119.949 119.950 -0.001 0.000 2.286 99 F HA 0.000 4.521 4.527 -0.011 0.000 0.279 99 F CA 0.000 58.006 58.000 0.009 0.000 1.383 99 F CB 0.000 39.008 39.000 0.014 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574