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 1hbv_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 0.000 177.321 177.300 0.034 0.000 1.155 1 P CA 0.000 63.125 63.100 0.042 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.659 120.480 119.800 0.035 0.000 2.293 2 Q HA 0.661 5.001 4.340 0.000 0.000 0.261 2 Q C -1.042 174.981 176.000 0.038 0.000 0.960 2 Q CA -0.686 55.139 55.803 0.037 0.000 0.882 2 Q CB 1.025 29.787 28.738 0.041 0.000 1.275 2 Q HN 0.382 nan 8.270 nan 0.000 0.445 3 I N 3.421 124.011 120.570 0.034 0.000 2.447 3 I HA 0.251 4.421 4.170 0.000 0.000 0.287 3 I C 0.297 176.439 176.117 0.041 0.000 1.023 3 I CA -0.804 60.517 61.300 0.036 0.000 1.083 3 I CB 1.966 39.974 38.000 0.014 0.000 1.245 3 I HN 0.646 nan 8.210 nan 0.000 0.434 4 T N 3.213 117.814 114.554 0.078 0.000 2.874 4 T HA 0.535 4.885 4.350 0.000 0.000 0.281 4 T C 0.303 175.015 174.700 0.020 0.000 0.994 4 T CA -0.617 61.538 62.100 0.093 0.000 1.015 4 T CB 1.499 70.527 68.868 0.266 0.000 1.028 4 T HN 0.477 nan 8.240 nan 0.000 0.523 5 L N 0.448 121.581 121.223 -0.149 0.000 2.984 5 L HA 0.340 4.681 4.340 0.000 0.000 0.246 5 L C 0.501 177.197 176.870 -0.290 0.000 1.268 5 L CA -0.559 54.159 54.840 -0.202 0.000 1.054 5 L CB -0.306 41.619 42.059 -0.224 0.000 1.393 5 L HN 0.760 nan 8.230 nan 0.000 0.532 6 W N 0.534 121.829 121.300 -0.008 0.000 2.937 6 W HA 0.037 4.696 4.660 -0.000 0.000 0.245 6 W C 1.190 177.704 176.519 -0.009 0.000 1.306 6 W CA -0.194 57.147 57.345 -0.008 0.000 1.470 6 W CB 0.219 29.676 29.460 -0.005 0.000 1.132 6 W HN 0.231 nan 8.180 nan 0.000 0.675 7 Q N -0.408 119.477 119.800 0.142 0.000 2.456 7 Q HA 0.401 4.742 4.340 0.000 0.000 0.284 7 Q C -0.558 175.460 176.000 0.029 0.000 1.061 7 Q CA -1.129 54.724 55.803 0.085 0.000 0.799 7 Q CB 0.904 29.698 28.738 0.092 0.000 1.445 7 Q HN 0.055 nan 8.270 nan 0.000 0.411 8 R N 1.835 122.343 120.500 0.012 0.000 2.538 8 R HA 0.140 4.480 4.340 0.000 0.000 0.282 8 R C -1.729 174.568 176.300 -0.006 0.000 1.009 8 R CA -0.877 55.219 56.100 -0.007 0.000 1.063 8 R CB 0.080 30.375 30.300 -0.008 0.000 0.945 8 R HN 0.422 nan 8.270 nan 0.000 0.414 9 P HA 0.066 nan 4.420 nan 0.000 0.244 9 P C -0.758 176.532 177.300 -0.018 0.000 1.769 9 P CA 0.194 63.286 63.100 -0.015 0.000 1.102 9 P CB 0.124 31.809 31.700 -0.024 0.000 1.937 10 L N 2.375 123.591 121.223 -0.013 0.000 2.357 10 L HA 0.649 4.989 4.340 0.000 0.000 0.273 10 L C 0.499 177.358 176.870 -0.017 0.000 1.080 10 L CA -0.891 53.939 54.840 -0.016 0.000 0.803 10 L CB 1.762 43.814 42.059 -0.012 0.000 1.174 10 L HN 0.038 nan 8.230 nan 0.000 0.443 11 V N 0.529 120.429 119.914 -0.023 0.000 3.087 11 V HA 0.363 4.483 4.120 0.000 0.000 0.306 11 V C -0.378 175.702 176.094 -0.024 0.000 1.187 11 V CA -0.384 61.901 62.300 -0.025 0.000 0.999 11 V CB 2.937 34.735 31.823 -0.041 0.000 1.049 11 V HN 0.826 nan 8.190 nan 0.000 0.431 12 T N 6.252 120.795 114.554 -0.019 0.000 2.884 12 T HA 0.576 4.927 4.350 0.000 0.000 0.298 12 T C -0.176 174.512 174.700 -0.019 0.000 0.998 12 T CA 0.229 62.319 62.100 -0.016 0.000 1.124 12 T CB 0.250 69.113 68.868 -0.009 0.000 0.931 12 T HN 0.636 nan 8.240 nan 0.000 0.531 13 I N -0.368 120.190 120.570 -0.020 0.000 2.892 13 I HA 0.748 4.918 4.170 0.000 0.000 0.306 13 I C -0.608 175.499 176.117 -0.017 0.000 1.078 13 I CA -1.313 59.974 61.300 -0.020 0.000 1.032 13 I CB 2.272 40.256 38.000 -0.027 0.000 1.229 13 I HN 0.371 nan 8.210 nan 0.000 0.435 14 K N 4.189 124.581 120.400 -0.014 0.000 2.502 14 K HA 0.680 5.000 4.320 0.000 0.000 0.254 14 K C -2.007 174.580 176.600 -0.020 0.000 0.947 14 K CA -0.605 55.673 56.287 -0.014 0.000 0.834 14 K CB 2.137 34.633 32.500 -0.006 0.000 1.112 14 K HN 0.770 nan 8.250 nan 0.000 0.427 15 I N 2.724 123.275 120.570 -0.031 0.000 2.534 15 I HA 0.422 4.592 4.170 0.000 0.000 0.288 15 I C 0.375 176.460 176.117 -0.053 0.000 1.077 15 I CA 0.450 61.724 61.300 -0.043 0.000 1.051 15 I CB 1.962 39.929 38.000 -0.055 0.000 1.234 15 I HN 0.833 nan 8.210 nan 0.000 0.425 16 G N 4.734 113.502 108.800 -0.054 0.000 2.258 16 G HA2 0.014 3.975 3.960 0.000 0.000 0.274 16 G HA3 0.014 3.975 3.960 0.000 0.000 0.274 16 G C 1.186 176.062 174.900 -0.039 0.000 1.021 16 G CA 0.762 45.828 45.100 -0.056 0.000 0.798 16 G HN 2.285 nan 8.290 nan 0.000 0.507 17 G N -2.144 106.639 108.800 -0.028 0.000 2.225 17 G HA2 -0.242 3.719 3.960 0.000 0.000 0.254 17 G HA3 -0.242 3.719 3.960 0.000 0.000 0.254 17 G C 0.297 175.184 174.900 -0.021 0.000 0.988 17 G CA 1.157 46.245 45.100 -0.020 0.000 0.625 17 G HN 1.158 nan 8.290 nan 0.000 0.527 18 Q N -0.459 119.324 119.800 -0.028 0.000 2.257 18 Q HA 0.738 5.078 4.340 0.000 0.000 0.262 18 Q C -0.623 175.362 176.000 -0.025 0.000 0.997 18 Q CA -0.987 54.800 55.803 -0.027 0.000 0.873 18 Q CB 1.736 30.454 28.738 -0.034 0.000 1.312 18 Q HN 0.128 nan 8.270 nan 0.000 0.450 19 L N 2.084 123.295 121.223 -0.020 0.000 2.295 19 L HA 0.511 4.851 4.340 0.000 0.000 0.285 19 L C -0.375 176.483 176.870 -0.020 0.000 1.035 19 L CA 0.152 54.981 54.840 -0.018 0.000 0.806 19 L CB 1.056 43.107 42.059 -0.013 0.000 1.214 19 L HN 0.536 nan 8.230 nan 0.000 0.426 20 K N 1.126 121.513 120.400 -0.022 0.000 2.469 20 K HA 0.572 4.892 4.320 0.000 0.000 0.268 20 K C -1.205 175.383 176.600 -0.021 0.000 1.027 20 K CA -0.772 55.501 56.287 -0.023 0.000 0.893 20 K CB 2.246 34.728 32.500 -0.030 0.000 1.460 20 K HN 0.488 nan 8.250 nan 0.000 0.449 21 E N 0.304 120.492 120.200 -0.021 0.000 2.187 21 E HA 0.654 5.005 4.350 0.000 0.000 0.268 21 E C -1.692 174.894 176.600 -0.023 0.000 0.896 21 E CA -0.756 55.632 56.400 -0.020 0.000 0.766 21 E CB 1.874 31.565 29.700 -0.016 0.000 1.142 21 E HN 0.562 nan 8.360 nan 0.000 0.408 22 A N 3.849 126.654 122.820 -0.026 0.000 2.454 22 A HA 0.510 4.830 4.320 0.000 0.000 0.302 22 A C -1.292 176.275 177.584 -0.029 0.000 1.079 22 A CA -0.698 51.322 52.037 -0.028 0.000 0.731 22 A CB 1.118 20.099 19.000 -0.032 0.000 1.299 22 A HN 0.647 nan 8.150 nan 0.000 0.413 23 L N 1.891 123.097 121.223 -0.029 0.000 2.305 23 L HA 0.276 4.616 4.340 0.000 0.000 0.281 23 L C -0.975 175.875 176.870 -0.034 0.000 1.085 23 L CA -0.820 54.002 54.840 -0.030 0.000 0.813 23 L CB 0.859 42.901 42.059 -0.029 0.000 1.157 23 L HN 0.607 nan 8.230 nan 0.000 0.436 24 L N 4.979 126.180 121.223 -0.035 0.000 2.385 24 L HA 0.200 4.541 4.340 0.000 0.000 0.281 24 L C -0.044 176.803 176.870 -0.038 0.000 1.106 24 L CA 0.459 55.276 54.840 -0.039 0.000 0.856 24 L CB 0.158 42.193 42.059 -0.040 0.000 1.186 24 L HN 0.431 nan 8.230 nan 0.000 0.453 25 D N 1.493 121.870 120.400 -0.037 0.000 2.453 25 D HA 0.170 4.811 4.640 0.000 0.000 0.238 25 D C 1.119 177.397 176.300 -0.036 0.000 1.088 25 D CA -0.102 53.875 54.000 -0.038 0.000 0.854 25 D CB 1.333 42.110 40.800 -0.038 0.000 1.076 25 D HN 0.629 nan 8.370 nan 0.000 0.533 26 T N -0.260 114.271 114.554 -0.038 0.000 3.055 26 T HA 0.045 4.395 4.350 0.000 0.000 0.265 26 T C 1.659 176.337 174.700 -0.036 0.000 1.111 26 T CA 0.506 62.586 62.100 -0.034 0.000 1.118 26 T CB 0.150 68.998 68.868 -0.033 0.000 0.909 26 T HN 0.300 nan 8.240 nan 0.000 0.501 27 G N 0.616 109.391 108.800 -0.042 0.000 2.985 27 G HA2 0.513 4.473 3.960 0.000 0.000 0.209 27 G HA3 0.513 4.473 3.960 0.000 0.000 0.209 27 G C 0.374 175.249 174.900 -0.042 0.000 1.165 27 G CA 0.036 45.110 45.100 -0.043 0.000 0.776 27 G HN 0.812 nan 8.290 nan 0.000 0.541 28 A N 0.172 122.969 122.820 -0.039 0.000 2.331 28 A HA 0.556 4.877 4.320 0.000 0.000 0.320 28 A C 0.550 178.116 177.584 -0.031 0.000 1.138 28 A CA -0.568 51.445 52.037 -0.039 0.000 0.790 28 A CB 1.087 20.064 19.000 -0.038 0.000 1.206 28 A HN 0.090 nan 8.150 nan 0.000 0.470 29 D N 0.884 121.265 120.400 -0.031 0.000 2.213 29 D HA -0.027 4.613 4.640 0.000 0.000 0.205 29 D C -0.318 175.971 176.300 -0.017 0.000 0.961 29 D CA 1.079 55.066 54.000 -0.022 0.000 0.853 29 D CB 0.393 41.180 40.800 -0.022 0.000 0.967 29 D HN 0.580 nan 8.370 nan 0.000 0.496 30 D N 0.462 120.849 120.400 -0.020 0.000 2.326 30 D HA 0.250 4.891 4.640 0.000 0.000 0.248 30 D C -0.281 176.010 176.300 -0.016 0.000 1.001 30 D CA -0.139 53.853 54.000 -0.013 0.000 0.961 30 D CB 1.979 42.772 40.800 -0.012 0.000 1.183 30 D HN -0.252 nan 8.370 nan 0.000 0.502 31 T N 0.630 115.179 114.554 -0.008 0.000 2.767 31 T HA 0.428 4.778 4.350 0.000 0.000 0.288 31 T C -0.165 174.528 174.700 -0.011 0.000 0.963 31 T CA -0.477 61.615 62.100 -0.012 0.000 1.019 31 T CB 0.985 69.849 68.868 -0.007 0.000 0.923 31 T HN 0.004 nan 8.240 nan 0.000 0.468 32 V N 5.493 125.395 119.914 -0.020 0.000 2.531 32 V HA 0.525 4.646 4.120 0.000 0.000 0.301 32 V C -0.454 175.623 176.094 -0.028 0.000 1.034 32 V CA -0.813 61.474 62.300 -0.021 0.000 0.865 32 V CB 1.550 33.357 31.823 -0.026 0.000 0.995 32 V HN 0.722 nan 8.190 nan 0.000 0.424 33 L N 3.774 124.977 121.223 -0.033 0.000 2.333 33 L HA 0.626 4.966 4.340 0.000 0.000 0.269 33 L C 0.422 177.264 176.870 -0.047 0.000 1.010 33 L CA -0.807 54.008 54.840 -0.043 0.000 0.818 33 L CB 2.116 44.143 42.059 -0.053 0.000 1.306 33 L HN 0.771 nan 8.230 nan 0.000 0.430 34 E N 1.094 121.266 120.200 -0.046 0.000 2.404 34 E HA 0.070 4.420 4.350 0.000 0.000 0.261 34 E C -0.541 176.025 176.600 -0.057 0.000 1.074 34 E CA -0.740 55.633 56.400 -0.045 0.000 0.917 34 E CB 0.826 30.503 29.700 -0.037 0.000 0.965 34 E HN 0.345 nan 8.360 nan 0.000 0.433 35 E N 2.113 122.278 120.200 -0.058 0.000 2.694 35 E HA -0.099 4.252 4.350 0.000 0.000 0.250 35 E C -0.324 176.236 176.600 -0.066 0.000 0.963 35 E CA 0.814 57.173 56.400 -0.068 0.000 0.949 35 E CB 0.354 30.020 29.700 -0.057 0.000 0.911 35 E HN 0.534 nan 8.360 nan 0.000 0.500 36 M N 3.268 122.817 119.600 -0.085 0.000 2.682 36 M HA 0.133 4.613 4.480 0.000 0.000 0.272 36 M C -2.142 174.097 176.300 -0.102 0.000 1.232 36 M CA -0.414 54.836 55.300 -0.084 0.000 0.849 36 M CB 2.509 35.054 32.600 -0.090 0.000 1.695 36 M HN 0.015 nan 8.290 nan 0.000 0.481 37 S N 2.868 118.519 115.700 -0.082 0.000 2.414 37 S HA 0.037 nan 4.470 nan 0.000 0.290 37 S C -0.099 174.429 174.600 -0.119 0.000 1.160 37 S CA 0.117 58.274 58.200 -0.072 0.000 1.069 37 S CB -0.035 63.142 63.200 -0.038 0.000 1.012 37 S HN 0.565 8.835 8.310 -0.067 0.000 0.510 38 L N 9.904 131.023 121.223 -0.174 0.000 2.362 38 L HA 0.548 4.888 4.340 0.000 0.000 0.275 38 L C -1.951 174.860 176.870 -0.098 0.000 0.998 38 L CA -2.239 52.419 54.840 -0.304 0.000 0.820 38 L CB 1.389 42.937 42.059 -0.851 0.000 1.270 38 L HN 0.402 nan 8.230 nan 0.000 0.415 39 P HA 0.434 nan 4.420 nan 0.000 0.271 39 P C 0.058 177.502 177.300 0.240 0.000 1.226 39 P CA 0.268 63.423 63.100 0.091 0.000 0.765 39 P CB 1.052 32.779 31.700 0.044 0.000 0.835 40 G N 2.934 111.907 108.800 0.288 0.000 2.352 40 G HA2 -0.061 3.899 3.960 0.000 0.000 0.324 40 G HA3 -0.061 3.899 3.960 0.000 0.000 0.324 40 G C -1.157 173.941 174.900 0.330 0.000 1.249 40 G CA -0.987 44.291 45.100 0.295 0.000 1.053 40 G HN 0.647 nan 8.290 nan 0.000 0.492 41 R N -0.222 120.378 120.500 0.166 0.000 2.643 41 R HA 0.829 5.169 4.340 0.000 0.000 0.272 41 R C 0.087 176.309 176.300 -0.131 0.000 0.995 41 R CA -0.202 55.874 56.100 -0.040 0.000 1.032 41 R CB 1.308 31.550 30.300 -0.097 0.000 1.126 41 R HN 0.852 nan 8.270 nan 0.000 0.505 42 W N -0.592 120.473 121.300 -0.391 0.000 2.988 42 W HA 0.533 5.193 4.660 0.001 0.000 0.355 42 W C -1.662 174.698 176.519 -0.264 0.000 1.233 42 W CA -0.969 56.064 57.345 -0.520 0.000 1.176 42 W CB 0.773 29.631 29.460 -1.003 0.000 1.477 42 W HN 0.309 nan 8.180 nan 0.000 0.582 43 K N 2.241 122.747 120.400 0.177 0.000 2.324 43 K HA 0.410 4.730 4.320 0.000 0.000 0.253 43 K C -2.450 174.360 176.600 0.351 0.000 0.932 43 K CA -1.773 54.569 56.287 0.092 0.000 0.799 43 K CB 2.666 35.182 32.500 0.027 0.000 1.154 43 K HN -0.022 nan 8.250 nan 0.000 0.425 44 P HA 0.058 nan 4.420 nan 0.000 0.268 44 P C -1.024 176.370 177.300 0.157 0.000 1.205 44 P CA -0.076 63.207 63.100 0.305 0.000 0.771 44 P CB 0.987 32.852 31.700 0.275 0.000 0.858 45 K N 2.338 122.816 120.400 0.130 0.000 2.533 45 K HA 0.667 4.987 4.320 0.000 0.000 0.272 45 K C -1.266 175.392 176.600 0.096 0.000 0.985 45 K CA -0.632 55.714 56.287 0.097 0.000 0.876 45 K CB 1.665 34.214 32.500 0.081 0.000 1.452 45 K HN 0.310 nan 8.250 nan 0.000 0.439 46 M N 2.751 122.417 119.600 0.111 0.000 2.151 46 M HA 0.471 4.951 4.480 0.000 0.000 0.290 46 M C -1.046 175.336 176.300 0.137 0.000 0.965 46 M CA -0.347 55.047 55.300 0.157 0.000 0.930 46 M CB 1.846 34.590 32.600 0.241 0.000 1.560 46 M HN 0.523 nan 8.290 nan 0.000 0.438 47 I N 1.650 122.250 120.570 0.050 0.000 2.437 47 I HA 0.823 4.993 4.170 0.000 0.000 0.298 47 I C 0.179 176.132 176.117 -0.273 0.000 0.984 47 I CA -0.319 60.934 61.300 -0.079 0.000 1.214 47 I CB 1.340 39.306 38.000 -0.056 0.000 1.365 47 I HN 0.766 nan 8.210 nan 0.000 0.469 48 G N 3.928 112.391 108.800 -0.561 0.000 2.425 48 G HA2 0.672 4.632 3.960 0.000 0.000 0.302 48 G HA3 0.672 4.632 3.960 0.000 0.000 0.302 48 G C -0.525 174.114 174.900 -0.435 0.000 1.159 48 G CA -0.262 44.268 45.100 -0.950 0.000 0.865 48 G HN 0.937 nan 8.290 nan 0.000 0.515 49 G N -0.339 108.255 108.800 -0.343 0.000 2.721 49 G HA2 0.471 4.431 3.960 0.000 0.000 0.296 49 G HA3 0.471 4.431 3.960 0.000 0.000 0.296 49 G C 0.781 175.612 174.900 -0.114 0.000 1.383 49 G CA -0.088 44.910 45.100 -0.171 0.000 0.788 49 G HN 0.995 nan 8.290 nan 0.000 0.500 50 I N -1.948 118.582 120.570 -0.067 0.000 2.315 50 I HA 0.189 4.359 4.170 0.000 0.000 0.248 50 I C 2.081 178.193 176.117 -0.009 0.000 1.117 50 I CA 1.991 63.269 61.300 -0.037 0.000 1.404 50 I CB -0.203 37.779 38.000 -0.030 0.000 1.071 50 I HN 0.451 nan 8.210 nan 0.000 0.419 51 G N -0.205 108.593 108.800 -0.004 0.000 2.920 51 G HA2 0.499 4.460 3.960 0.000 0.000 0.208 51 G HA3 0.499 4.460 3.960 0.000 0.000 0.208 51 G C 0.724 175.655 174.900 0.052 0.000 1.159 51 G CA 0.411 45.522 45.100 0.018 0.000 0.784 51 G HN 0.961 nan 8.290 nan 0.000 0.535 52 G N -0.926 107.915 108.800 0.069 0.000 2.236 52 G HA2 0.208 4.169 3.960 0.000 0.000 0.231 52 G HA3 0.208 4.169 3.960 0.000 0.000 0.231 52 G C -1.372 173.646 174.900 0.197 0.000 1.334 52 G CA -0.987 44.231 45.100 0.197 0.000 1.137 52 G HN 0.165 nan 8.290 nan 0.000 0.482 53 F N 0.853 120.802 119.950 -0.001 0.000 2.546 53 F HA 0.839 5.366 4.527 -0.000 0.000 0.320 53 F C 0.748 176.548 175.800 -0.000 0.000 1.076 53 F CA -0.926 57.074 58.000 0.000 0.000 0.928 53 F CB 1.949 40.951 39.000 0.003 0.000 1.189 53 F HN 0.642 nan 8.300 nan 0.000 0.465 54 I N -0.518 120.145 120.570 0.154 0.000 2.828 54 I HA 0.600 4.770 4.170 0.000 0.000 0.302 54 I C -0.897 175.276 176.117 0.092 0.000 1.101 54 I CA -1.181 60.175 61.300 0.092 0.000 1.031 54 I CB 2.108 40.130 38.000 0.037 0.000 1.231 54 I HN 0.194 nan 8.210 nan 0.000 0.427 55 K N 3.486 123.927 120.400 0.069 0.000 2.172 55 K HA 0.660 4.980 4.320 0.000 0.000 0.276 55 K C -0.624 175.992 176.600 0.026 0.000 1.013 55 K CA -0.333 55.992 56.287 0.063 0.000 0.913 55 K CB 2.043 34.580 32.500 0.061 0.000 1.055 55 K HN 0.683 nan 8.250 nan 0.000 0.461 56 V N 0.278 120.205 119.914 0.021 0.000 3.160 56 V HA 0.631 4.751 4.120 0.000 0.000 0.310 56 V C -0.654 175.411 176.094 -0.047 0.000 1.181 56 V CA -1.356 60.926 62.300 -0.031 0.000 1.047 56 V CB 1.995 33.811 31.823 -0.013 0.000 1.068 56 V HN 0.662 nan 8.190 nan 0.000 0.441 57 R N 1.206 121.597 120.500 -0.182 0.000 2.407 57 R HA 0.588 4.928 4.340 0.000 0.000 0.303 57 R C -0.658 175.614 176.300 -0.046 0.000 0.981 57 R CA -0.441 55.458 56.100 -0.336 0.000 0.905 57 R CB 1.646 31.273 30.300 -1.121 0.000 1.099 57 R HN 0.866 nan 8.270 nan 0.000 0.459 58 Q N 3.043 122.898 119.800 0.093 0.000 2.348 58 Q HA 0.244 4.584 4.340 0.000 0.000 0.265 58 Q C -1.516 174.509 176.000 0.042 0.000 0.998 58 Q CA -0.603 55.257 55.803 0.096 0.000 0.831 58 Q CB 0.954 29.752 28.738 0.099 0.000 1.251 58 Q HN 0.573 nan 8.270 nan 0.000 0.456 59 Y N 2.581 122.943 120.300 0.103 0.000 2.331 59 Y HA 0.288 4.838 4.550 0.000 0.000 0.338 59 Y C -0.455 175.485 175.900 0.068 0.000 0.976 59 Y CA -0.558 57.605 58.100 0.104 0.000 1.137 59 Y CB 1.411 39.907 38.460 0.060 0.000 1.172 59 Y HN 0.613 nan 8.280 nan 0.000 0.478 60 D N 2.315 122.828 120.400 0.188 0.000 2.268 60 D HA 0.218 4.858 4.640 0.000 0.000 0.249 60 D C -0.194 176.176 176.300 0.117 0.000 1.008 60 D CA -0.363 53.709 54.000 0.120 0.000 0.939 60 D CB 1.045 41.891 40.800 0.076 0.000 1.170 60 D HN 0.403 nan 8.370 nan 0.000 0.468 61 Q N -0.070 119.779 119.800 0.082 0.000 2.475 61 Q HA -0.155 4.185 4.340 0.000 0.000 0.280 61 Q C -0.669 175.371 176.000 0.068 0.000 1.234 61 Q CA 0.631 56.474 55.803 0.066 0.000 0.873 61 Q CB -0.961 27.813 28.738 0.060 0.000 1.256 61 Q HN 0.425 nan 8.270 nan 0.000 0.475 62 I N 1.032 121.642 120.570 0.067 0.000 2.331 62 I HA 0.210 4.381 4.170 0.000 0.000 0.292 62 I C 0.820 176.949 176.117 0.020 0.000 0.998 62 I CA -0.935 60.389 61.300 0.040 0.000 1.267 62 I CB 0.775 38.789 38.000 0.023 0.000 1.386 62 I HN 0.154 nan 8.210 nan 0.000 0.476 63 L N 8.420 129.650 121.223 0.013 0.000 2.416 63 L HA 0.490 4.831 4.340 0.000 0.000 0.272 63 L C -0.424 176.446 176.870 -0.001 0.000 1.161 63 L CA 0.419 55.264 54.840 0.010 0.000 0.845 63 L CB 0.584 42.650 42.059 0.010 0.000 1.119 63 L HN 0.619 nan 8.230 nan 0.000 0.464 64 I N 3.438 124.010 120.570 0.003 0.000 2.752 64 I HA 0.381 4.551 4.170 0.000 0.000 0.295 64 I C -1.352 174.769 176.117 0.007 0.000 1.219 64 I CA -0.475 60.822 61.300 -0.004 0.000 1.030 64 I CB 1.944 39.937 38.000 -0.012 0.000 1.259 64 I HN 0.747 nan 8.210 nan 0.000 0.423 65 E N 7.571 127.774 120.200 0.006 0.000 2.063 65 E HA 0.433 4.783 4.350 0.000 0.000 0.265 65 E C -1.163 175.442 176.600 0.009 0.000 0.919 65 E CA -0.620 55.792 56.400 0.020 0.000 0.756 65 E CB 0.934 30.646 29.700 0.019 0.000 1.120 65 E HN 0.523 nan 8.360 nan 0.000 0.414 66 I N 4.097 124.666 120.570 -0.001 0.000 2.308 66 I HA 0.065 4.235 4.170 0.000 0.000 0.293 66 I C 0.390 176.464 176.117 -0.071 0.000 1.078 66 I CA -0.511 60.761 61.300 -0.048 0.000 1.292 66 I CB 0.792 38.740 38.000 -0.087 0.000 1.423 66 I HN 0.697 nan 8.210 nan 0.000 0.493 67 C N 6.341 125.617 119.300 -0.040 0.000 3.727 67 C HA -0.198 4.263 4.460 0.000 0.000 0.293 67 C C 1.685 176.736 174.990 0.101 0.000 1.339 67 C CA 0.637 59.646 59.018 -0.014 0.000 2.150 67 C CB -2.304 25.388 27.740 -0.080 0.000 1.383 67 C HN 1.301 nan 8.230 nan 0.000 0.614 68 G N 0.780 109.648 108.800 0.114 0.000 2.304 68 G HA2 -0.258 3.703 3.960 0.000 0.000 0.252 68 G HA3 -0.258 3.703 3.960 0.000 0.000 0.252 68 G C -0.173 174.858 174.900 0.218 0.000 1.014 68 G CA 0.852 46.046 45.100 0.156 0.000 0.619 68 G HN 1.189 nan 8.290 nan 0.000 0.525 69 H N 1.208 120.278 119.070 -0.000 0.000 2.525 69 H HA 0.665 5.222 4.556 0.001 0.000 0.339 69 H C 0.530 175.858 175.328 -0.000 0.000 1.109 69 H CA -0.252 55.796 56.048 0.001 0.000 1.352 69 H CB 0.853 30.616 29.762 0.001 0.000 1.461 69 H HN 0.404 nan 8.280 nan 0.000 0.533 70 K N 1.283 121.752 120.400 0.115 0.000 2.123 70 K HA 0.820 5.140 4.320 0.000 0.000 0.259 70 K C -0.638 175.998 176.600 0.059 0.000 0.960 70 K CA -0.943 55.382 56.287 0.064 0.000 0.872 70 K CB 2.073 34.596 32.500 0.038 0.000 1.079 70 K HN 0.690 nan 8.250 nan 0.000 0.440 71 A N 2.340 125.184 122.820 0.041 0.000 2.587 71 A HA 0.722 5.043 4.320 0.000 0.000 0.293 71 A C -1.690 175.909 177.584 0.025 0.000 1.087 71 A CA -0.705 51.352 52.037 0.033 0.000 0.692 71 A CB 1.163 20.181 19.000 0.031 0.000 1.291 71 A HN 0.719 nan 8.150 nan 0.000 0.407 72 I N 0.717 121.302 120.570 0.024 0.000 2.499 72 I HA 0.700 4.871 4.170 0.000 0.000 0.288 72 I C 0.182 176.315 176.117 0.027 0.000 1.048 72 I CA 0.392 61.707 61.300 0.025 0.000 1.062 72 I CB 2.005 40.020 38.000 0.025 0.000 1.238 72 I HN 1.150 nan 8.210 nan 0.000 0.426 73 G N 3.480 112.299 108.800 0.031 0.000 2.489 73 G HA2 0.345 4.306 3.960 0.000 0.000 0.305 73 G HA3 0.345 4.306 3.960 0.000 0.000 0.305 73 G C -1.399 173.529 174.900 0.047 0.000 1.311 73 G CA -0.531 44.590 45.100 0.034 0.000 0.813 73 G HN 0.364 nan 8.290 nan 0.000 0.480 74 T N 0.173 114.756 114.554 0.049 0.000 2.856 74 T HA 0.551 4.901 4.350 0.000 0.000 0.292 74 T C -0.327 174.408 174.700 0.059 0.000 0.980 74 T CA -0.119 62.021 62.100 0.067 0.000 1.091 74 T CB 1.559 70.462 68.868 0.059 0.000 0.936 74 T HN 0.484 nan 8.240 nan 0.000 0.503 75 V N 4.440 124.404 119.914 0.084 0.000 2.588 75 V HA 0.454 4.574 4.120 0.000 0.000 0.304 75 V C -0.472 175.681 176.094 0.099 0.000 1.042 75 V CA -0.889 61.448 62.300 0.062 0.000 0.877 75 V CB 1.810 33.649 31.823 0.028 0.000 0.996 75 V HN 0.714 nan 8.190 nan 0.000 0.425 76 L N 5.400 126.656 121.223 0.055 0.000 2.287 76 L HA 0.657 4.998 4.340 0.000 0.000 0.287 76 L C -0.669 176.212 176.870 0.019 0.000 1.022 76 L CA -0.737 54.133 54.840 0.050 0.000 0.814 76 L CB 1.745 43.817 42.059 0.022 0.000 1.217 76 L HN 0.326 nan 8.230 nan 0.000 0.420 77 V N 2.222 122.145 119.914 0.014 0.000 2.513 77 V HA 0.950 5.070 4.120 0.000 0.000 0.299 77 V C 0.459 176.509 176.094 -0.074 0.000 1.035 77 V CA -0.246 62.029 62.300 -0.042 0.000 0.889 77 V CB 1.354 33.139 31.823 -0.064 0.000 0.988 77 V HN 0.998 nan 8.190 nan 0.000 0.440 78 G N 4.506 113.266 108.800 -0.065 0.000 2.428 78 G HA2 0.442 4.403 3.960 0.000 0.000 0.305 78 G HA3 0.442 4.403 3.960 0.000 0.000 0.305 78 G C -3.267 171.606 174.900 -0.045 0.000 1.260 78 G CA -0.715 44.348 45.100 -0.062 0.000 0.853 78 G HN 0.421 nan 8.290 nan 0.000 0.480 79 P HA 0.243 nan 4.420 nan 0.000 0.231 79 P C -0.231 177.057 177.300 -0.020 0.000 1.756 79 P CA 0.438 63.525 63.100 -0.022 0.000 0.990 79 P CB 0.322 32.015 31.700 -0.012 0.000 1.973 80 T N 1.197 115.736 114.554 -0.025 0.000 2.859 80 T HA 0.340 4.690 4.350 0.000 0.000 0.281 80 T C -1.233 173.453 174.700 -0.023 0.000 1.005 80 T CA -2.488 59.598 62.100 -0.024 0.000 1.025 80 T CB 0.803 69.654 68.868 -0.028 0.000 0.977 80 T HN 0.022 nan 8.240 nan 0.000 0.458 81 P HA 0.012 nan 4.420 nan 0.000 0.216 81 P C 0.096 177.383 177.300 -0.020 0.000 1.150 81 P CA 0.711 63.799 63.100 -0.019 0.000 0.837 81 P CB 0.174 31.864 31.700 -0.016 0.000 0.786 82 V N 0.188 120.088 119.914 -0.023 0.000 2.962 82 V HA 0.292 4.413 4.120 0.000 0.000 0.313 82 V C -0.144 175.933 176.094 -0.027 0.000 1.099 82 V CA -1.032 61.254 62.300 -0.024 0.000 0.971 82 V CB 2.088 33.897 31.823 -0.024 0.000 1.028 82 V HN -0.060 nan 8.190 nan 0.000 0.430 83 N N 2.951 121.634 118.700 -0.028 0.000 2.444 83 N HA 0.394 5.135 4.740 0.000 0.000 0.271 83 N C -0.975 174.517 175.510 -0.031 0.000 1.069 83 N CA -0.359 52.673 53.050 -0.031 0.000 0.965 83 N CB 1.509 39.976 38.487 -0.032 0.000 1.092 83 N HN 0.406 nan 8.380 nan 0.000 0.476 84 I N 3.817 124.368 120.570 -0.031 0.000 2.321 84 I HA 0.297 4.467 4.170 0.000 0.000 0.291 84 I C 0.171 176.270 176.117 -0.030 0.000 0.998 84 I CA -0.565 60.716 61.300 -0.031 0.000 1.227 84 I CB 0.937 38.917 38.000 -0.033 0.000 1.368 84 I HN 0.223 nan 8.210 nan 0.000 0.466 85 I N 6.109 126.661 120.570 -0.031 0.000 2.307 85 I HA 0.390 4.560 4.170 0.000 0.000 0.289 85 I C 0.837 176.937 176.117 -0.029 0.000 1.021 85 I CA -0.066 61.217 61.300 -0.030 0.000 1.224 85 I CB 0.812 38.791 38.000 -0.035 0.000 1.376 85 I HN 0.558 nan 8.210 nan 0.000 0.470 86 G N 5.709 114.495 108.800 -0.024 0.000 2.613 86 G HA2 0.412 4.373 3.960 0.000 0.000 0.303 86 G HA3 0.412 4.373 3.960 0.000 0.000 0.303 86 G C 0.793 175.682 174.900 -0.018 0.000 1.312 86 G CA -0.551 44.535 45.100 -0.023 0.000 1.036 86 G HN 0.551 nan 8.290 nan 0.000 0.513 87 R N 0.185 120.675 120.500 -0.016 0.000 2.241 87 R HA -0.104 4.236 4.340 0.000 0.000 0.224 87 R C 2.131 178.428 176.300 -0.005 0.000 1.101 87 R CA 1.203 57.296 56.100 -0.011 0.000 0.995 87 R CB -0.061 30.233 30.300 -0.010 0.000 0.870 87 R HN 0.664 nan 8.270 nan 0.000 0.463 88 N N 0.844 119.542 118.700 -0.003 0.000 2.381 88 N HA -0.152 4.588 4.740 0.000 0.000 0.182 88 N C 1.450 176.963 175.510 0.005 0.000 1.025 88 N CA 1.164 54.216 53.050 0.003 0.000 0.888 88 N CB -0.047 38.444 38.487 0.006 0.000 0.965 88 N HN 0.296 nan 8.380 nan 0.000 0.438 89 L N -0.305 120.917 121.223 -0.000 0.000 2.537 89 L HA 0.251 4.591 4.340 0.000 0.000 0.224 89 L C 2.201 179.068 176.870 -0.005 0.000 1.065 89 L CA 0.008 54.848 54.840 -0.000 0.000 0.860 89 L CB -0.020 42.035 42.059 -0.006 0.000 1.086 89 L HN -0.042 nan 8.230 nan 0.000 0.482 90 L N 0.174 121.390 121.223 -0.011 0.000 2.131 90 L HA -0.161 4.180 4.340 0.000 0.000 0.210 90 L C 2.722 179.591 176.870 -0.001 0.000 1.092 90 L CA 1.829 56.660 54.840 -0.015 0.000 0.759 90 L CB -0.865 41.183 42.059 -0.019 0.000 0.903 90 L HN 0.411 nan 8.230 nan 0.000 0.435 91 T N -3.729 110.828 114.554 0.005 0.000 2.915 91 T HA -0.203 4.147 4.350 0.000 0.000 0.269 91 T C 1.776 176.488 174.700 0.021 0.000 1.071 91 T CA 0.894 63.002 62.100 0.013 0.000 1.132 91 T CB -0.177 68.698 68.868 0.011 0.000 0.878 91 T HN 0.369 nan 8.240 nan 0.000 0.479 92 Q N 0.750 120.563 119.800 0.022 0.000 2.187 92 Q HA 0.155 4.495 4.340 0.000 0.000 0.199 92 Q C 2.183 178.218 176.000 0.058 0.000 0.957 92 Q CA 1.081 56.904 55.803 0.034 0.000 0.857 92 Q CB -0.247 28.509 28.738 0.030 0.000 0.929 92 Q HN 0.848 nan 8.270 nan 0.000 0.453 93 I N -4.008 116.596 120.570 0.058 0.000 3.810 93 I HA 0.371 4.541 4.170 0.000 0.000 0.322 93 I C 0.838 177.034 176.117 0.131 0.000 1.288 93 I CA 0.443 61.818 61.300 0.125 0.000 1.143 93 I CB -0.055 37.935 38.000 -0.016 0.000 1.012 93 I HN 0.109 nan 8.210 nan 0.000 0.423 94 G N 1.356 110.200 108.800 0.073 0.000 2.160 94 G HA2 -0.331 3.629 3.960 0.000 0.000 0.251 94 G HA3 -0.331 3.629 3.960 0.000 0.000 0.251 94 G C 0.345 175.271 174.900 0.043 0.000 1.008 94 G CA 0.128 45.264 45.100 0.059 0.000 0.724 94 G HN 0.655 nan 8.290 nan 0.000 0.514 95 C N 2.045 121.358 119.300 0.022 0.000 2.637 95 C HA 0.723 5.183 4.460 0.000 0.000 0.418 95 C C 1.305 176.304 174.990 0.014 0.000 1.319 95 C CA 0.835 59.859 59.018 0.009 0.000 1.949 95 C CB -0.426 27.304 27.740 -0.016 0.000 2.639 95 C HN 1.121 nan 8.230 nan 0.000 0.594 96 T N 4.738 119.303 114.554 0.019 0.000 2.916 96 T HA 0.666 5.016 4.350 0.000 0.000 0.292 96 T C -0.929 173.790 174.700 0.030 0.000 1.064 96 T CA -0.894 61.221 62.100 0.025 0.000 1.011 96 T CB 1.436 70.321 68.868 0.028 0.000 1.152 96 T HN 0.625 nan 8.240 nan 0.000 0.510 97 L N 1.701 122.952 121.223 0.046 0.000 2.334 97 L HA 0.666 5.007 4.340 0.000 0.000 0.276 97 L C -0.919 176.019 176.870 0.113 0.000 1.014 97 L CA -0.575 54.305 54.840 0.066 0.000 0.815 97 L CB 1.351 43.444 42.059 0.056 0.000 1.268 97 L HN 0.861 nan 8.230 nan 0.000 0.428 98 N N 4.725 123.510 118.700 0.143 0.000 2.324 98 N HA 0.633 5.373 4.740 0.000 0.000 0.285 98 N C -1.506 174.149 175.510 0.243 0.000 1.076 98 N CA -0.262 52.877 53.050 0.149 0.000 0.864 98 N CB 2.598 41.125 38.487 0.066 0.000 1.632 98 N HN 0.485 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.945 119.950 -0.008 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 99 F CB 0.000 38.989 39.000 -0.019 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574