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 3e7h_1_A DATA FIRST_RESID 0 DATA SEQUENCE AVNFEVKDQT LMMELVPERL RGETATFDIE ADGKVYVEKG RRVTARHIRQ DATA SEQUENCE LEKDGVNFIE VPVEYIVGKV SAKDYVNEAT GELIITANQE ISLEALANLS DATA SEQUENCE QA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.601 177.584 0.028 0.000 1.274 0 A CA 0.000 52.048 52.037 0.019 0.000 0.836 0 A CB 0.000 19.009 19.000 0.016 0.000 0.831 1 V N 2.096 122.032 119.914 0.037 0.000 2.525 1 V HA 0.422 4.541 4.120 -0.002 0.000 0.299 1 V C -0.913 175.227 176.094 0.078 0.000 1.034 1 V CA -0.636 61.700 62.300 0.060 0.000 0.863 1 V CB 1.361 33.226 31.823 0.069 0.000 0.999 1 V HN 0.482 nan 8.190 nan 0.000 0.423 2 N N 3.339 122.090 118.700 0.086 0.000 2.361 2 N HA 0.674 5.413 4.740 -0.002 0.000 0.302 2 N C -1.464 174.146 175.510 0.167 0.000 1.074 2 N CA -0.521 52.592 53.050 0.104 0.000 0.850 2 N CB 2.216 40.737 38.487 0.058 0.000 1.228 2 N HN 0.655 nan 8.380 nan 0.000 0.491 3 F N 1.563 121.512 119.950 -0.002 0.000 2.610 3 F HA 0.219 4.745 4.527 -0.002 0.000 0.355 3 F C -0.565 175.234 175.800 -0.002 0.000 1.140 3 F CA -0.654 57.345 58.000 -0.002 0.000 1.037 3 F CB 0.877 39.876 39.000 -0.002 0.000 1.287 3 F HN 0.395 nan 8.300 nan 0.000 0.457 4 E N 5.290 125.459 120.200 -0.052 0.000 2.130 4 E HA 0.385 4.734 4.350 -0.002 0.000 0.284 4 E C -1.163 175.391 176.600 -0.077 0.000 1.018 4 E CA -0.588 55.795 56.400 -0.028 0.000 0.817 4 E CB 1.274 30.946 29.700 -0.046 0.000 1.078 4 E HN 0.420 nan 8.360 nan 0.000 0.396 5 V N 6.512 126.437 119.914 0.019 0.000 2.470 5 V HA 0.041 4.160 4.120 -0.002 0.000 0.276 5 V C 1.011 177.099 176.094 -0.010 0.000 1.040 5 V CA -0.134 62.178 62.300 0.019 0.000 1.008 5 V CB 1.070 32.944 31.823 0.085 0.000 0.990 5 V HN 0.707 nan 8.190 nan 0.000 0.477 6 K N 2.157 122.538 120.400 -0.033 0.000 2.276 6 K HA 0.264 4.583 4.320 -0.002 0.000 0.198 6 K C 0.226 176.819 176.600 -0.011 0.000 1.052 6 K CA 0.422 56.693 56.287 -0.027 0.000 0.984 6 K CB 0.308 32.782 32.500 -0.043 0.000 0.836 6 K HN 0.750 nan 8.250 nan 0.000 0.490 7 D N -0.096 120.302 120.400 -0.003 0.000 2.653 7 D HA 0.152 4.791 4.640 -0.002 0.000 0.258 7 D C -1.723 174.586 176.300 0.016 0.000 1.252 7 D CA -0.330 53.673 54.000 0.005 0.000 0.777 7 D CB 1.273 42.073 40.800 0.000 0.000 1.339 7 D HN -0.099 nan 8.370 nan 0.000 0.422 8 Q N 0.445 120.255 119.800 0.016 0.000 2.353 8 Q HA 0.625 4.964 4.340 -0.002 0.000 0.275 8 Q C -1.618 174.389 176.000 0.012 0.000 1.029 8 Q CA -0.652 55.164 55.803 0.021 0.000 0.848 8 Q CB 1.490 30.244 28.738 0.027 0.000 1.390 8 Q HN 0.345 nan 8.270 nan 0.000 0.401 9 T N 1.994 116.554 114.554 0.011 0.000 2.933 9 T HA 0.552 4.901 4.350 -0.002 0.000 0.305 9 T C -1.253 173.448 174.700 0.001 0.000 1.092 9 T CA -0.603 61.499 62.100 0.003 0.000 1.008 9 T CB 1.535 70.407 68.868 0.008 0.000 1.102 9 T HN 0.557 nan 8.240 nan 0.000 0.469 10 L N 3.246 124.462 121.223 -0.012 0.000 2.329 10 L HA 0.794 5.133 4.340 -0.002 0.000 0.279 10 L C -1.101 175.764 176.870 -0.008 0.000 1.014 10 L CA -0.489 54.343 54.840 -0.014 0.000 0.814 10 L CB 1.161 43.199 42.059 -0.035 0.000 1.257 10 L HN 0.703 nan 8.230 nan 0.000 0.424 11 M N 5.714 125.339 119.600 0.041 0.000 2.530 11 M HA 0.603 5.082 4.480 -0.002 0.000 0.307 11 M C -1.043 175.380 176.300 0.206 0.000 1.161 11 M CA -0.405 54.971 55.300 0.126 0.000 0.903 11 M CB 2.418 35.125 32.600 0.178 0.000 1.711 11 M HN 0.536 nan 8.290 nan 0.000 0.451 12 M N 0.757 120.440 119.600 0.139 0.000 2.550 12 M HA 0.388 4.867 4.480 -0.002 0.000 0.292 12 M C -0.744 175.275 176.300 -0.469 0.000 1.221 12 M CA -0.745 54.519 55.300 -0.061 0.000 0.873 12 M CB 2.779 35.261 32.600 -0.196 0.000 1.727 12 M HN 0.609 nan 8.290 nan 0.000 0.459 13 E N 1.785 121.409 120.200 -0.959 0.000 2.376 13 E HA 0.221 4.570 4.350 -0.002 0.000 0.266 13 E C -1.350 174.954 176.600 -0.492 0.000 1.009 13 E CA -0.497 55.173 56.400 -1.217 0.000 0.902 13 E CB 0.906 30.037 29.700 -0.947 0.000 0.972 13 E HN 0.465 nan 8.360 nan 0.000 0.439 14 L N 5.077 126.095 121.223 -0.340 0.000 2.397 14 L HA 0.167 4.506 4.340 -0.002 0.000 0.271 14 L C -0.944 175.867 176.870 -0.099 0.000 1.148 14 L CA -0.062 54.699 54.840 -0.131 0.000 0.825 14 L CB 1.421 43.426 42.059 -0.090 0.000 1.117 14 L HN 0.371 nan 8.230 nan 0.000 0.456 15 V N 7.888 127.789 119.914 -0.022 0.000 2.250 15 V HA 0.294 4.413 4.120 -0.002 0.000 0.268 15 V C -1.564 174.541 176.094 0.018 0.000 1.043 15 V CA -0.838 61.456 62.300 -0.009 0.000 0.814 15 V CB 0.681 32.506 31.823 0.003 0.000 1.072 15 V HN 0.778 nan 8.190 nan 0.000 0.451 16 P HA -0.115 nan 4.420 nan 0.000 0.218 16 P C 1.169 178.464 177.300 -0.009 0.000 1.149 16 P CA 1.033 64.121 63.100 -0.019 0.000 0.817 16 P CB 0.601 32.282 31.700 -0.033 0.000 0.785 17 E N -0.436 119.763 120.200 -0.001 0.000 2.265 17 E HA -0.142 4.207 4.350 -0.002 0.000 0.196 17 E C 1.842 178.451 176.600 0.016 0.000 0.996 17 E CA 0.923 57.325 56.400 0.003 0.000 0.832 17 E CB -0.367 29.335 29.700 0.003 0.000 0.756 17 E HN 0.140 nan 8.360 nan 0.000 0.491 18 R N -0.364 120.160 120.500 0.039 0.000 2.312 18 R HA 0.151 4.490 4.340 -0.002 0.000 0.205 18 R C 1.666 178.015 176.300 0.082 0.000 0.904 18 R CA 0.109 56.253 56.100 0.073 0.000 1.052 18 R CB -0.123 30.241 30.300 0.107 0.000 1.014 18 R HN 0.186 nan 8.270 nan 0.000 0.503 19 L N 0.726 121.956 121.223 0.012 0.000 2.249 19 L HA 0.181 4.520 4.340 -0.002 0.000 0.207 19 L C 1.009 177.801 176.870 -0.130 0.000 1.090 19 L CA 0.795 55.545 54.840 -0.150 0.000 0.802 19 L CB -0.146 41.779 42.059 -0.224 0.000 0.947 19 L HN -0.083 nan 8.230 nan 0.000 0.453 20 R N -0.246 120.217 120.500 -0.061 0.000 2.504 20 R HA 0.220 4.559 4.340 -0.002 0.000 0.291 20 R C 1.037 177.316 176.300 -0.036 0.000 0.974 20 R CA 1.079 57.155 56.100 -0.041 0.000 1.077 20 R CB -0.195 30.091 30.300 -0.023 0.000 0.926 20 R HN 0.557 nan 8.270 nan 0.000 0.407 21 G N 2.825 111.605 108.800 -0.033 0.000 2.253 21 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.251 21 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.251 21 G C -0.115 174.765 174.900 -0.035 0.000 0.998 21 G CA 0.123 45.208 45.100 -0.025 0.000 0.621 21 G HN 0.625 nan 8.290 nan 0.000 0.524 22 E N 1.285 121.445 120.200 -0.068 0.000 2.398 22 E HA 0.356 4.705 4.350 -0.002 0.000 0.263 22 E C 0.100 176.643 176.600 -0.095 0.000 1.046 22 E CA 0.374 56.724 56.400 -0.084 0.000 0.908 22 E CB 0.624 30.217 29.700 -0.177 0.000 0.963 22 E HN 0.206 nan 8.360 nan 0.000 0.431 23 T N 1.683 116.197 114.554 -0.067 0.000 2.728 23 T HA 0.349 4.698 4.350 -0.002 0.000 0.296 23 T C 0.081 174.712 174.700 -0.113 0.000 0.940 23 T CA -0.534 61.524 62.100 -0.070 0.000 1.013 23 T CB 0.846 69.694 68.868 -0.032 0.000 0.912 23 T HN 0.456 nan 8.240 nan 0.000 0.484 24 A N 3.189 125.911 122.820 -0.164 0.000 2.488 24 A HA 0.368 4.687 4.320 -0.002 0.000 0.249 24 A C 1.533 179.010 177.584 -0.178 0.000 1.083 24 A CA -0.251 51.631 52.037 -0.258 0.000 0.768 24 A CB -0.026 18.816 19.000 -0.265 0.000 1.017 24 A HN 0.933 nan 8.150 nan 0.000 0.496 25 T N -0.521 113.904 114.554 -0.215 0.000 3.060 25 T HA 0.417 4.766 4.350 -0.002 0.000 0.249 25 T C 0.027 174.777 174.700 0.083 0.000 1.079 25 T CA 0.441 62.520 62.100 -0.035 0.000 1.013 25 T CB -0.616 68.296 68.868 0.074 0.000 0.975 25 T HN 0.915 nan 8.240 nan 0.000 0.518 26 F N -0.679 119.315 119.950 0.073 0.000 2.631 26 F HA 0.709 5.236 4.527 -0.001 0.000 0.308 26 F C -1.261 174.562 175.800 0.039 0.000 1.097 26 F CA -2.006 56.029 58.000 0.060 0.000 0.952 26 F CB 0.446 39.493 39.000 0.079 0.000 1.307 26 F HN -0.319 nan 8.300 nan 0.000 0.450 27 D N 2.624 123.153 120.400 0.216 0.000 2.525 27 D HA 0.108 4.747 4.640 -0.002 0.000 0.235 27 D C 0.163 176.570 176.300 0.177 0.000 1.137 27 D CA 0.445 54.516 54.000 0.117 0.000 0.868 27 D CB 0.786 41.651 40.800 0.108 0.000 1.180 27 D HN 0.349 nan 8.370 nan 0.000 0.465 28 I N 2.829 123.430 120.570 0.052 0.000 2.301 28 I HA 0.145 4.314 4.170 -0.002 0.000 0.292 28 I C 0.786 177.012 176.117 0.182 0.000 1.046 28 I CA -0.087 61.263 61.300 0.083 0.000 1.282 28 I CB -0.148 37.818 38.000 -0.057 0.000 1.409 28 I HN 0.445 nan 8.210 nan 0.000 0.484 29 E N 5.753 126.087 120.200 0.223 0.000 2.413 29 E HA 0.902 5.251 4.350 -0.002 0.000 0.277 29 E C -1.829 174.910 176.600 0.232 0.000 0.958 29 E CA -1.178 55.379 56.400 0.261 0.000 0.779 29 E CB 2.651 32.448 29.700 0.162 0.000 1.278 29 E HN 0.477 nan 8.360 nan 0.000 0.456 30 A N 1.880 124.863 122.820 0.271 0.000 2.566 30 A HA 0.519 4.838 4.320 -0.002 0.000 0.297 30 A C -0.990 176.696 177.584 0.169 0.000 1.059 30 A CA -0.422 51.731 52.037 0.193 0.000 0.691 30 A CB 1.042 20.147 19.000 0.174 0.000 1.282 30 A HN 0.726 nan 8.150 nan 0.000 0.401 31 D N 0.994 121.457 120.400 0.105 0.000 2.772 31 D HA -0.170 4.470 4.640 -0.002 0.000 0.233 31 D C 1.192 177.525 176.300 0.056 0.000 1.143 31 D CA 3.032 57.076 54.000 0.073 0.000 0.700 31 D CB -1.258 39.590 40.800 0.079 0.000 1.076 31 D HN 2.273 nan 8.370 nan 0.000 0.430 32 G N -0.249 108.581 108.800 0.050 0.000 2.184 32 G HA2 -0.382 3.577 3.960 -0.002 0.000 0.264 32 G HA3 -0.382 3.577 3.960 -0.002 0.000 0.264 32 G C 0.311 175.209 174.900 -0.004 0.000 0.975 32 G CA 0.815 45.929 45.100 0.023 0.000 0.642 32 G HN 0.640 nan 8.290 nan 0.000 0.536 33 K N 0.548 120.943 120.400 -0.008 0.000 2.235 33 K HA 0.616 4.935 4.320 -0.002 0.000 0.266 33 K C -0.102 176.404 176.600 -0.156 0.000 0.980 33 K CA -0.738 55.465 56.287 -0.140 0.000 0.849 33 K CB 1.570 33.925 32.500 -0.243 0.000 1.098 33 K HN 0.005 nan 8.250 nan 0.000 0.445 34 V N 6.275 126.082 119.914 -0.179 0.000 2.406 34 V HA 0.135 4.254 4.120 -0.002 0.000 0.272 34 V C 0.035 175.986 176.094 -0.239 0.000 1.043 34 V CA -0.248 61.991 62.300 -0.101 0.000 0.915 34 V CB 0.726 32.519 31.823 -0.049 0.000 0.988 34 V HN 0.838 nan 8.190 nan 0.000 0.466 35 Y N 3.496 123.761 120.300 -0.058 0.000 2.389 35 Y HA 0.271 4.820 4.550 -0.002 0.000 0.292 35 Y C 0.726 176.469 175.900 -0.261 0.000 1.117 35 Y CA 0.335 58.375 58.100 -0.099 0.000 1.195 35 Y CB 0.656 39.075 38.460 -0.068 0.000 1.076 35 Y HN 0.385 nan 8.280 nan 0.000 0.548 36 V N 0.684 120.521 119.914 -0.128 0.000 2.623 36 V HA 0.213 4.332 4.120 -0.002 0.000 0.304 36 V C -0.722 175.279 176.094 -0.156 0.000 1.054 36 V CA -1.580 60.532 62.300 -0.314 0.000 0.882 36 V CB 1.874 33.452 31.823 -0.407 0.000 1.002 36 V HN 0.029 nan 8.190 nan 0.000 0.424 37 E N 2.354 122.479 120.200 -0.125 0.000 2.366 37 E HA 0.235 4.584 4.350 -0.002 0.000 0.266 37 E C -0.020 176.541 176.600 -0.064 0.000 1.051 37 E CA -0.572 55.790 56.400 -0.063 0.000 0.884 37 E CB 1.163 30.841 29.700 -0.038 0.000 1.006 37 E HN 0.556 nan 8.360 nan 0.000 0.417 38 K N 0.987 121.368 120.400 -0.032 0.000 2.530 38 K HA -0.120 4.199 4.320 -0.002 0.000 0.280 38 K C 0.752 177.336 176.600 -0.027 0.000 1.004 38 K CA 1.244 57.514 56.287 -0.028 0.000 1.071 38 K CB -0.092 32.422 32.500 0.023 0.000 0.876 38 K HN 0.749 nan 8.250 nan 0.000 0.487 39 G N 3.276 112.054 108.800 -0.037 0.000 2.234 39 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.235 39 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.235 39 G C -0.157 174.728 174.900 -0.025 0.000 0.997 39 G CA -0.257 44.830 45.100 -0.022 0.000 0.623 39 G HN 0.569 nan 8.290 nan 0.000 0.514 40 R N 0.593 121.070 120.500 -0.037 0.000 2.459 40 R HA 0.513 4.852 4.340 -0.002 0.000 0.281 40 R C 0.548 176.832 176.300 -0.027 0.000 1.050 40 R CA -0.768 55.321 56.100 -0.019 0.000 1.055 40 R CB 0.743 31.035 30.300 -0.013 0.000 1.045 40 R HN 0.437 nan 8.270 nan 0.000 0.495 41 R N 1.464 121.969 120.500 0.008 0.000 2.265 41 R HA 0.190 4.529 4.340 -0.002 0.000 0.314 41 R C -0.522 175.815 176.300 0.063 0.000 1.053 41 R CA -0.446 55.656 56.100 0.004 0.000 0.931 41 R CB 0.780 31.082 30.300 0.004 0.000 1.024 41 R HN 0.282 nan 8.270 nan 0.000 0.457 42 V N 5.035 124.968 119.914 0.033 0.000 2.485 42 V HA 0.026 4.145 4.120 -0.002 0.000 0.287 42 V C 0.906 177.075 176.094 0.124 0.000 1.022 42 V CA 0.044 62.432 62.300 0.146 0.000 1.067 42 V CB 0.726 32.535 31.823 -0.024 0.000 0.967 42 V HN 0.959 nan 8.190 nan 0.000 0.479 43 T N 2.487 117.121 114.554 0.134 0.000 2.881 43 T HA 0.593 4.942 4.350 -0.002 0.000 0.278 43 T C 1.325 175.972 174.700 -0.089 0.000 0.982 43 T CA -0.102 61.932 62.100 -0.111 0.000 0.989 43 T CB 1.726 70.379 68.868 -0.357 0.000 1.058 43 T HN 0.684 nan 8.240 nan 0.000 0.529 44 A N 0.917 123.686 122.820 -0.085 0.000 1.940 44 A HA -0.088 4.231 4.320 -0.002 0.000 0.219 44 A C 2.403 179.951 177.584 -0.060 0.000 1.176 44 A CA 1.999 54.003 52.037 -0.055 0.000 0.631 44 A CB -0.962 18.009 19.000 -0.047 0.000 0.814 44 A HN 0.877 nan 8.150 nan 0.000 0.446 45 R N -0.253 120.177 120.500 -0.117 0.000 2.073 45 R HA -0.153 4.187 4.340 -0.002 0.000 0.234 45 R C 1.865 178.153 176.300 -0.019 0.000 1.134 45 R CA 2.298 58.342 56.100 -0.093 0.000 0.952 45 R CB -1.135 29.080 30.300 -0.142 0.000 0.850 45 R HN 0.766 nan 8.270 nan 0.000 0.433 46 H N -0.420 118.656 119.070 0.009 0.000 2.319 46 H HA -0.154 4.402 4.556 -0.001 0.000 0.297 46 H C 1.806 177.130 175.328 -0.007 0.000 1.097 46 H CA 1.357 57.420 56.048 0.024 0.000 1.285 46 H CB -0.044 29.720 29.762 0.002 0.000 1.368 46 H HN 0.115 nan 8.280 nan 0.000 0.495 47 I N 0.742 121.365 120.570 0.088 0.000 2.163 47 I HA -0.242 3.927 4.170 -0.002 0.000 0.243 47 I C 2.209 178.325 176.117 -0.002 0.000 1.085 47 I CA 1.336 62.642 61.300 0.010 0.000 1.347 47 I CB -0.713 37.283 38.000 -0.008 0.000 1.044 47 I HN 0.296 nan 8.210 nan 0.000 0.408 48 R N 0.687 121.195 120.500 0.012 0.000 2.148 48 R HA -0.071 4.268 4.340 -0.002 0.000 0.223 48 R C 2.101 178.420 176.300 0.032 0.000 1.088 48 R CA 0.726 56.832 56.100 0.011 0.000 0.985 48 R CB -0.659 29.645 30.300 0.006 0.000 0.880 48 R HN 0.560 nan 8.270 nan 0.000 0.451 49 Q N 0.362 120.206 119.800 0.073 0.000 2.079 49 Q HA -0.039 4.300 4.340 -0.002 0.000 0.200 49 Q C 2.254 178.313 176.000 0.098 0.000 0.974 49 Q CA 1.072 56.959 55.803 0.140 0.000 0.840 49 Q CB -0.149 28.737 28.738 0.247 0.000 0.898 49 Q HN 0.229 nan 8.270 nan 0.000 0.430 50 L N 0.559 121.736 121.223 -0.077 0.000 2.042 50 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 50 L C 2.507 179.285 176.870 -0.153 0.000 1.076 50 L CA 1.445 56.073 54.840 -0.354 0.000 0.749 50 L CB -0.356 41.483 42.059 -0.367 0.000 0.893 50 L HN 0.302 nan 8.230 nan 0.000 0.432 51 E N 0.285 120.443 120.200 -0.069 0.000 2.072 51 E HA -0.293 4.056 4.350 -0.002 0.000 0.191 51 E C 2.158 178.756 176.600 -0.003 0.000 0.985 51 E CA 1.219 57.599 56.400 -0.032 0.000 0.801 51 E CB 0.123 29.812 29.700 -0.018 0.000 0.750 51 E HN 0.127 nan 8.360 nan 0.000 0.452 52 K N 1.065 121.475 120.400 0.018 0.000 2.063 52 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 52 K C 1.148 177.777 176.600 0.048 0.000 1.048 52 K CA 1.900 58.209 56.287 0.036 0.000 0.928 52 K CB -0.117 32.415 32.500 0.052 0.000 0.713 52 K HN 0.098 nan 8.250 nan 0.000 0.442 53 D N -0.771 119.668 120.400 0.065 0.000 2.349 53 D HA 0.118 4.757 4.640 -0.002 0.000 0.224 53 D C 0.502 176.832 176.300 0.051 0.000 1.029 53 D CA 0.952 55.005 54.000 0.088 0.000 0.879 53 D CB 0.108 41.025 40.800 0.194 0.000 0.906 53 D HN 0.434 nan 8.370 nan 0.000 0.528 54 G N 0.512 109.325 108.800 0.022 0.000 2.198 54 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.260 54 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.260 54 G C 0.340 175.250 174.900 0.016 0.000 1.025 54 G CA 0.145 45.257 45.100 0.019 0.000 0.769 54 G HN 0.292 nan 8.290 nan 0.000 0.507 55 V N 0.372 120.268 119.914 -0.030 0.000 2.364 55 V HA 0.173 4.292 4.120 -0.002 0.000 0.252 55 V C 1.291 177.375 176.094 -0.017 0.000 1.075 55 V CA 0.821 63.095 62.300 -0.043 0.000 1.033 55 V CB 0.481 32.178 31.823 -0.210 0.000 1.116 55 V HN 0.487 nan 8.190 nan 0.000 0.488 56 N N 3.005 121.753 118.700 0.081 0.000 2.388 56 N HA 0.237 4.977 4.740 -0.002 0.000 0.176 56 N C -0.341 175.214 175.510 0.075 0.000 1.062 56 N CA 0.288 53.394 53.050 0.093 0.000 0.895 56 N CB 0.387 38.978 38.487 0.173 0.000 1.018 56 N HN 0.520 nan 8.380 nan 0.000 0.456 57 F N 1.027 120.965 119.950 -0.021 0.000 2.520 57 F HA 0.501 5.027 4.527 -0.001 0.000 0.322 57 F C -0.122 175.675 175.800 -0.005 0.000 1.103 57 F CA -1.433 56.560 58.000 -0.011 0.000 0.926 57 F CB 1.311 40.305 39.000 -0.009 0.000 1.154 57 F HN -0.195 nan 8.300 nan 0.000 0.453 58 I N -1.297 119.352 120.570 0.132 0.000 2.910 58 I HA 0.614 4.783 4.170 -0.002 0.000 0.310 58 I C -0.554 175.642 176.117 0.133 0.000 1.043 58 I CA -0.963 60.413 61.300 0.127 0.000 1.053 58 I CB 1.822 39.891 38.000 0.114 0.000 1.242 58 I HN 0.463 nan 8.210 nan 0.000 0.452 59 E N 2.142 122.420 120.200 0.130 0.000 2.383 59 E HA 0.424 4.773 4.350 -0.002 0.000 0.264 59 E C -1.034 175.568 176.600 0.003 0.000 1.050 59 E CA -0.396 56.044 56.400 0.067 0.000 0.896 59 E CB 1.802 31.541 29.700 0.066 0.000 0.982 59 E HN 0.407 nan 8.360 nan 0.000 0.424 60 V N 3.444 123.252 119.914 -0.176 0.000 2.925 60 V HA 0.279 4.398 4.120 -0.002 0.000 0.311 60 V C -2.393 173.446 176.094 -0.425 0.000 1.104 60 V CA -2.189 59.822 62.300 -0.483 0.000 0.954 60 V CB 1.945 33.475 31.823 -0.488 0.000 1.022 60 V HN 0.601 nan 8.190 nan 0.000 0.427 61 P HA 0.086 nan 4.420 nan 0.000 0.266 61 P C 0.936 178.178 177.300 -0.096 0.000 1.195 61 P CA 0.175 63.123 63.100 -0.255 0.000 0.768 61 P CB 0.656 32.223 31.700 -0.222 0.000 0.838 62 V N 3.050 122.934 119.914 -0.050 0.000 2.469 62 V HA -0.244 3.875 4.120 -0.002 0.000 0.251 62 V C 2.023 178.135 176.094 0.029 0.000 1.064 62 V CA 1.783 64.080 62.300 -0.005 0.000 1.066 62 V CB -1.033 30.789 31.823 -0.002 0.000 0.667 62 V HN 0.670 nan 8.190 nan 0.000 0.461 63 E N -1.079 119.132 120.200 0.017 0.000 2.273 63 E HA -0.291 4.058 4.350 -0.002 0.000 0.198 63 E C 1.940 178.564 176.600 0.041 0.000 1.002 63 E CA 1.458 57.869 56.400 0.019 0.000 0.828 63 E CB -0.243 29.460 29.700 0.005 0.000 0.747 63 E HN 0.798 nan 8.360 nan 0.000 0.491 64 Y N 0.681 120.938 120.300 -0.073 0.000 2.207 64 Y HA -0.212 4.337 4.550 -0.002 0.000 0.287 64 Y C 2.091 177.966 175.900 -0.042 0.000 1.156 64 Y CA 1.369 59.431 58.100 -0.064 0.000 1.182 64 Y CB 0.037 38.440 38.460 -0.094 0.000 0.979 64 Y HN 0.033 nan 8.280 nan 0.000 0.521 65 I N -0.081 120.589 120.570 0.166 0.000 3.111 65 I HA -0.108 4.061 4.170 -0.002 0.000 0.272 65 I C 1.146 177.281 176.117 0.030 0.000 1.268 65 I CA 0.825 62.188 61.300 0.104 0.000 1.467 65 I CB 0.107 38.156 38.000 0.082 0.000 1.087 65 I HN 0.212 nan 8.210 nan 0.000 0.467 66 V N -2.323 117.594 119.914 0.005 0.000 3.214 66 V HA 0.555 4.674 4.120 -0.002 0.000 0.330 66 V C 1.097 177.165 176.094 -0.045 0.000 1.403 66 V CA 0.248 62.538 62.300 -0.016 0.000 1.143 66 V CB -0.470 31.349 31.823 -0.008 0.000 1.098 66 V HN 0.400 nan 8.190 nan 0.000 0.463 67 G N 1.343 110.091 108.800 -0.087 0.000 2.143 67 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.248 67 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.248 67 G C 0.545 175.370 174.900 -0.125 0.000 0.991 67 G CA 0.673 45.694 45.100 -0.132 0.000 0.689 67 G HN 0.580 nan 8.290 nan 0.000 0.522 68 K N -0.717 119.622 120.400 -0.103 0.000 2.374 68 K HA 0.393 4.712 4.320 -0.002 0.000 0.196 68 K C 0.297 176.855 176.600 -0.070 0.000 1.023 68 K CA 0.211 56.458 56.287 -0.067 0.000 1.103 68 K CB 1.134 33.615 32.500 -0.032 0.000 0.848 68 K HN 0.269 nan 8.250 nan 0.000 0.528 69 V N 2.063 121.889 119.914 -0.147 0.000 2.483 69 V HA 0.089 4.208 4.120 -0.002 0.000 0.297 69 V C 0.003 175.945 176.094 -0.253 0.000 1.027 69 V CA -1.130 61.097 62.300 -0.121 0.000 0.855 69 V CB 1.596 33.421 31.823 0.003 0.000 0.995 69 V HN 0.246 nan 8.190 nan 0.000 0.424 70 S N 4.336 119.968 115.700 -0.113 0.000 2.552 70 S HA 0.487 4.957 4.470 -0.002 0.000 0.289 70 S C 0.419 174.938 174.600 -0.135 0.000 1.304 70 S CA 0.046 58.176 58.200 -0.116 0.000 1.063 70 S CB 0.924 64.102 63.200 -0.036 0.000 0.848 70 S HN 1.434 nan 8.310 nan 0.000 0.499 71 A N 3.424 126.144 122.820 -0.166 0.000 2.445 71 A HA 0.462 4.781 4.320 -0.002 0.000 0.242 71 A C 0.289 177.878 177.584 0.007 0.000 1.075 71 A CA -0.378 51.603 52.037 -0.093 0.000 0.777 71 A CB 0.143 19.102 19.000 -0.069 0.000 1.013 71 A HN 0.767 nan 8.150 nan 0.000 0.493 72 K N 1.824 122.248 120.400 0.039 0.000 2.323 72 K HA 0.244 4.563 4.320 -0.002 0.000 0.259 72 K C -0.643 175.794 176.600 -0.272 0.000 0.947 72 K CA -0.656 55.479 56.287 -0.252 0.000 0.819 72 K CB 1.663 33.730 32.500 -0.721 0.000 1.109 72 K HN 0.621 nan 8.250 nan 0.000 0.429 73 D N 0.894 121.204 120.400 -0.150 0.000 2.350 73 D HA -0.123 4.516 4.640 -0.002 0.000 0.216 73 D C 1.264 177.552 176.300 -0.019 0.000 0.968 73 D CA 1.108 55.080 54.000 -0.048 0.000 0.894 73 D CB 0.028 40.842 40.800 0.024 0.000 0.909 73 D HN 0.587 nan 8.370 nan 0.000 0.520 74 Y N -0.498 119.810 120.300 0.012 0.000 2.471 74 Y HA 0.268 4.817 4.550 -0.001 0.000 0.286 74 Y C 0.436 176.313 175.900 -0.039 0.000 1.188 74 Y CA -0.768 57.321 58.100 -0.018 0.000 1.286 74 Y CB -0.571 37.873 38.460 -0.027 0.000 1.072 74 Y HN -0.202 nan 8.280 nan 0.000 0.517 75 V N -1.287 118.533 119.914 -0.157 0.000 2.769 75 V HA 0.489 4.608 4.120 -0.002 0.000 0.312 75 V C -0.621 175.397 176.094 -0.126 0.000 1.061 75 V CA -1.436 60.779 62.300 -0.142 0.000 0.931 75 V CB 1.968 33.657 31.823 -0.223 0.000 1.010 75 V HN 0.216 nan 8.190 nan 0.000 0.433 76 N N 2.095 120.710 118.700 -0.142 0.000 2.401 76 N HA 0.173 4.912 4.740 -0.002 0.000 0.255 76 N C 0.689 176.156 175.510 -0.072 0.000 1.110 76 N CA 0.078 53.068 53.050 -0.102 0.000 0.949 76 N CB 1.498 39.910 38.487 -0.126 0.000 1.110 76 N HN 0.911 nan 8.380 nan 0.000 0.490 77 E N 3.073 123.258 120.200 -0.024 0.000 2.265 77 E HA -0.011 4.339 4.350 -0.002 0.000 0.196 77 E C 1.121 177.733 176.600 0.020 0.000 0.996 77 E CA 0.980 57.393 56.400 0.022 0.000 0.832 77 E CB -0.066 29.657 29.700 0.038 0.000 0.756 77 E HN 0.689 nan 8.360 nan 0.000 0.491 78 A N -0.044 122.779 122.820 0.005 0.000 2.238 78 A HA 0.079 4.398 4.320 -0.002 0.000 0.208 78 A C 1.003 178.602 177.584 0.026 0.000 1.177 78 A CA 0.881 52.927 52.037 0.015 0.000 0.804 78 A CB -0.545 18.461 19.000 0.010 0.000 0.823 78 A HN 0.280 nan 8.150 nan 0.000 0.482 79 T N -4.004 110.560 114.554 0.017 0.000 2.940 79 T HA 0.705 5.054 4.350 -0.002 0.000 0.288 79 T C -0.156 174.591 174.700 0.080 0.000 1.045 79 T CA -0.317 61.821 62.100 0.064 0.000 1.018 79 T CB 1.936 70.822 68.868 0.029 0.000 1.151 79 T HN 1.279 nan 8.240 nan 0.000 0.529 80 G N 0.582 109.478 108.800 0.159 0.000 2.318 80 G HA2 0.473 4.432 3.960 -0.002 0.000 0.306 80 G HA3 0.473 4.432 3.960 -0.002 0.000 0.306 80 G C -1.928 173.043 174.900 0.118 0.000 1.696 80 G CA -0.794 44.382 45.100 0.127 0.000 0.905 80 G HN 0.670 nan 8.290 nan 0.000 0.700 81 E N 1.058 121.317 120.200 0.099 0.000 2.241 81 E HA 0.446 4.795 4.350 -0.002 0.000 0.263 81 E C -1.241 175.369 176.600 0.015 0.000 0.882 81 E CA -0.880 55.532 56.400 0.021 0.000 0.769 81 E CB 2.859 32.518 29.700 -0.067 0.000 1.185 81 E HN 0.409 nan 8.360 nan 0.000 0.415 82 L N 3.984 125.212 121.223 0.008 0.000 2.296 82 L HA 0.492 4.831 4.340 -0.002 0.000 0.286 82 L C -1.164 175.712 176.870 0.010 0.000 1.023 82 L CA -0.499 54.348 54.840 0.012 0.000 0.812 82 L CB 0.835 42.903 42.059 0.015 0.000 1.223 82 L HN 0.420 nan 8.230 nan 0.000 0.421 83 I N 6.444 127.022 120.570 0.013 0.000 2.389 83 I HA 0.437 4.606 4.170 -0.002 0.000 0.288 83 I C -0.526 175.611 176.117 0.033 0.000 0.999 83 I CA -0.067 61.243 61.300 0.017 0.000 1.129 83 I CB 1.453 39.455 38.000 0.004 0.000 1.288 83 I HN 0.416 nan 8.210 nan 0.000 0.444 84 I N 5.324 125.928 120.570 0.057 0.000 2.389 84 I HA 0.326 4.495 4.170 -0.002 0.000 0.288 84 I C -0.259 175.896 176.117 0.063 0.000 0.999 84 I CA -0.419 60.931 61.300 0.084 0.000 1.129 84 I CB 1.788 39.885 38.000 0.161 0.000 1.288 84 I HN 0.479 nan 8.210 nan 0.000 0.444 85 T N 5.821 120.388 114.554 0.022 0.000 2.743 85 T HA 0.681 5.030 4.350 -0.002 0.000 0.293 85 T C -0.042 174.611 174.700 -0.078 0.000 0.945 85 T CA -0.431 61.655 62.100 -0.024 0.000 1.030 85 T CB 1.155 70.008 68.868 -0.025 0.000 0.912 85 T HN 0.711 nan 8.240 nan 0.000 0.483 86 A N 3.467 126.177 122.820 -0.184 0.000 2.556 86 A HA 0.757 5.076 4.320 -0.002 0.000 0.294 86 A C -0.734 176.621 177.584 -0.383 0.000 1.091 86 A CA -1.002 50.808 52.037 -0.378 0.000 0.704 86 A CB 1.371 19.853 19.000 -0.864 0.000 1.300 86 A HN 0.627 nan 8.150 nan 0.000 0.406 87 N N 0.927 119.410 118.700 -0.361 0.000 2.457 87 N HA 0.334 5.073 4.740 -0.002 0.000 0.250 87 N C -0.651 174.653 175.510 -0.344 0.000 0.982 87 N CA -0.023 52.868 53.050 -0.265 0.000 0.941 87 N CB 0.987 39.382 38.487 -0.154 0.000 1.120 87 N HN 0.622 nan 8.380 nan 0.000 0.505 88 Q N 2.540 122.158 119.800 -0.304 0.000 2.340 88 Q HA 0.223 4.562 4.340 -0.002 0.000 0.259 88 Q C -1.043 174.923 176.000 -0.058 0.000 0.964 88 Q CA -0.480 55.213 55.803 -0.184 0.000 0.900 88 Q CB 0.618 29.303 28.738 -0.087 0.000 1.228 88 Q HN 0.526 nan 8.270 nan 0.000 0.449 89 E N 4.922 125.113 120.200 -0.016 0.000 2.081 89 E HA 0.323 4.672 4.350 -0.002 0.000 0.276 89 E C -0.821 175.792 176.600 0.023 0.000 0.950 89 E CA -0.285 56.114 56.400 -0.001 0.000 0.776 89 E CB 1.287 30.985 29.700 -0.003 0.000 1.094 89 E HN 0.562 nan 8.360 nan 0.000 0.402 90 I N 2.333 122.914 120.570 0.018 0.000 2.330 90 I HA 0.111 4.280 4.170 -0.002 0.000 0.289 90 I C 0.149 176.276 176.117 0.016 0.000 1.001 90 I CA -0.515 60.799 61.300 0.024 0.000 1.193 90 I CB 1.657 39.672 38.000 0.025 0.000 1.345 90 I HN 0.330 nan 8.210 nan 0.000 0.461 91 S N 6.479 122.189 115.700 0.016 0.000 2.400 91 S HA 0.343 4.812 4.470 -0.002 0.000 0.295 91 S C 1.160 175.766 174.600 0.010 0.000 1.113 91 S CA -0.575 57.632 58.200 0.011 0.000 1.064 91 S CB 0.351 63.558 63.200 0.011 0.000 0.990 91 S HN 0.586 nan 8.310 nan 0.000 0.502 92 L N 4.033 125.261 121.223 0.008 0.000 2.093 92 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 92 L C 2.647 179.521 176.870 0.006 0.000 1.085 92 L CA 1.212 56.057 54.840 0.007 0.000 0.755 92 L CB -0.405 41.657 42.059 0.006 0.000 0.904 92 L HN 0.678 nan 8.230 nan 0.000 0.435 93 E N 0.563 120.767 120.200 0.005 0.000 2.058 93 E HA -0.273 4.077 4.350 -0.002 0.000 0.194 93 E C 2.242 178.845 176.600 0.005 0.000 0.997 93 E CA 1.416 57.819 56.400 0.005 0.000 0.801 93 E CB -0.005 29.697 29.700 0.004 0.000 0.746 93 E HN 0.471 nan 8.360 nan 0.000 0.450 94 A N 0.813 123.637 122.820 0.007 0.000 1.898 94 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 94 A C 2.198 179.787 177.584 0.007 0.000 1.181 94 A CA 0.958 52.999 52.037 0.007 0.000 0.620 94 A CB -0.603 18.402 19.000 0.009 0.000 0.819 94 A HN 0.282 nan 8.150 nan 0.000 0.442 95 L N -0.742 120.486 121.223 0.008 0.000 2.046 95 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 95 L C 3.092 179.966 176.870 0.006 0.000 1.077 95 L CA 1.110 55.955 54.840 0.008 0.000 0.747 95 L CB -0.540 41.525 42.059 0.009 0.000 0.896 95 L HN 0.454 nan 8.230 nan 0.000 0.432 96 A N -0.025 122.798 122.820 0.005 0.000 1.972 96 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 96 A C 2.017 179.603 177.584 0.004 0.000 1.169 96 A CA 1.782 53.821 52.037 0.004 0.000 0.635 96 A CB -0.480 18.523 19.000 0.004 0.000 0.810 96 A HN 0.433 nan 8.150 nan 0.000 0.446 97 N N 0.066 118.769 118.700 0.004 0.000 2.216 97 N HA -0.030 4.709 4.740 -0.002 0.000 0.183 97 N C 1.640 177.152 175.510 0.003 0.000 1.017 97 N CA 1.074 54.126 53.050 0.003 0.000 0.861 97 N CB -0.434 38.056 38.487 0.004 0.000 0.986 97 N HN 0.510 nan 8.380 nan 0.000 0.428 98 L N 0.077 121.302 121.223 0.004 0.000 2.046 98 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 98 L C 2.489 179.361 176.870 0.002 0.000 1.077 98 L CA 1.045 55.886 54.840 0.003 0.000 0.747 98 L CB -0.517 41.544 42.059 0.004 0.000 0.896 98 L HN 0.159 nan 8.230 nan 0.000 0.432 99 S N -0.592 115.109 115.700 0.003 0.000 2.355 99 S HA -0.274 4.195 4.470 -0.002 0.000 0.222 99 S C 2.022 176.623 174.600 0.002 0.000 1.031 99 S CA 1.585 59.787 58.200 0.002 0.000 0.993 99 S CB -0.156 63.046 63.200 0.003 0.000 0.859 99 S HN 0.463 nan 8.310 nan 0.000 0.453 100 Q N 0.394 120.195 119.800 0.002 0.000 2.135 100 Q HA 0.010 4.349 4.340 -0.002 0.000 0.204 100 Q C 0.906 176.906 176.000 0.001 0.000 0.981 100 Q CA 1.193 56.997 55.803 0.002 0.000 0.856 100 Q CB -0.352 28.387 28.738 0.002 0.000 0.902 100 Q HN 0.680 nan 8.270 nan 0.000 0.425 101 A N 0.000 122.821 122.820 0.001 0.000 2.254 101 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 101 A CA 0.000 52.038 52.037 0.001 0.000 0.836 101 A CB 0.000 19.001 19.000 0.001 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486