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 1k1t_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPIMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PSNIIGRNLL TQIGATLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.738 120.544 119.800 0.011 0.000 2.330 2 Q HA 0.712 5.051 4.340 -0.001 0.000 0.269 2 Q C -1.324 174.682 176.000 0.010 0.000 1.022 2 Q CA -0.611 55.197 55.803 0.007 0.000 0.796 2 Q CB 1.123 29.870 28.738 0.014 0.000 1.271 2 Q HN 0.399 nan 8.270 nan 0.000 0.450 3 I N 3.854 124.423 120.570 -0.001 0.000 2.382 3 I HA 0.279 4.448 4.170 -0.001 0.000 0.286 3 I C 0.505 176.611 176.117 -0.019 0.000 1.002 3 I CA -0.741 60.560 61.300 0.000 0.000 1.135 3 I CB 1.759 39.755 38.000 -0.007 0.000 1.288 3 I HN 0.692 nan 8.210 nan 0.000 0.448 4 T N 3.499 118.048 114.554 -0.008 0.000 2.788 4 T HA 0.470 4.819 4.350 -0.001 0.000 0.280 4 T C 0.447 175.068 174.700 -0.132 0.000 0.984 4 T CA -0.504 61.542 62.100 -0.089 0.000 0.972 4 T CB 1.351 70.202 68.868 -0.028 0.000 1.039 4 T HN 0.507 nan 8.240 nan 0.000 0.530 5 L N -0.416 120.614 121.223 -0.321 0.000 3.122 5 L HA 0.326 4.665 4.340 -0.001 0.000 0.274 5 L C 1.187 177.932 176.870 -0.208 0.000 1.222 5 L CA -0.576 54.125 54.840 -0.231 0.000 1.028 5 L CB -0.125 41.791 42.059 -0.240 0.000 1.386 5 L HN 0.777 nan 8.230 nan 0.000 0.578 6 W N 1.909 123.203 121.300 -0.009 0.000 2.350 6 W HA -0.141 4.518 4.660 -0.002 0.000 0.289 6 W C 1.307 177.820 176.519 -0.010 0.000 1.215 6 W CA 0.559 57.898 57.345 -0.010 0.000 1.236 6 W CB 0.056 29.512 29.460 -0.007 0.000 1.130 6 W HN 0.131 nan 8.180 nan 0.000 0.541 7 K N -0.357 120.164 120.400 0.202 0.000 2.378 7 K HA 0.553 4.872 4.320 -0.001 0.000 0.244 7 K C -0.372 176.260 176.600 0.054 0.000 1.039 7 K CA -1.110 55.244 56.287 0.111 0.000 0.863 7 K CB 0.874 33.434 32.500 0.099 0.000 1.326 7 K HN -0.284 nan 8.250 nan 0.000 0.460 8 R N 1.430 121.951 120.500 0.034 0.000 2.538 8 R HA 0.047 4.386 4.340 -0.001 0.000 0.282 8 R C -1.903 174.404 176.300 0.011 0.000 1.009 8 R CA -1.046 55.062 56.100 0.013 0.000 1.063 8 R CB -0.152 30.154 30.300 0.009 0.000 0.945 8 R HN 0.469 nan 8.270 nan 0.000 0.414 9 P HA 0.058 nan 4.420 nan 0.000 0.252 9 P C -0.734 176.565 177.300 -0.001 0.000 1.727 9 P CA 0.222 63.321 63.100 -0.002 0.000 1.134 9 P CB 0.193 31.884 31.700 -0.016 0.000 1.876 10 L N 3.615 124.841 121.223 0.005 0.000 2.312 10 L HA 0.527 4.866 4.340 -0.001 0.000 0.281 10 L C 0.860 177.734 176.870 0.006 0.000 1.070 10 L CA -0.839 54.004 54.840 0.004 0.000 0.805 10 L CB 1.669 43.732 42.059 0.007 0.000 1.174 10 L HN 0.145 nan 8.230 nan 0.000 0.434 11 V N -0.813 119.104 119.914 0.004 0.000 3.130 11 V HA 0.589 4.708 4.120 -0.001 0.000 0.310 11 V C -0.119 175.980 176.094 0.008 0.000 1.158 11 V CA -0.688 61.617 62.300 0.009 0.000 1.029 11 V CB 1.886 33.714 31.823 0.008 0.000 1.057 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 3.957 118.519 114.554 0.013 0.000 2.869 12 T HA 0.661 5.010 4.350 -0.001 0.000 0.295 12 T C 0.005 174.713 174.700 0.013 0.000 0.987 12 T CA 0.210 62.316 62.100 0.011 0.000 1.109 12 T CB 0.407 69.282 68.868 0.012 0.000 0.932 12 T HN 0.952 nan 8.240 nan 0.000 0.518 13 I N -0.268 120.306 120.570 0.007 0.000 2.846 13 I HA 0.785 4.954 4.170 -0.001 0.000 0.307 13 I C -0.672 175.446 176.117 0.001 0.000 1.053 13 I CA -1.317 59.987 61.300 0.007 0.000 1.050 13 I CB 2.225 40.226 38.000 0.002 0.000 1.239 13 I HN 0.362 nan 8.210 nan 0.000 0.439 14 K N 5.181 125.582 120.400 0.001 0.000 2.413 14 K HA 0.719 5.038 4.320 -0.001 0.000 0.257 14 K C -1.784 174.809 176.600 -0.011 0.000 0.946 14 K CA -0.670 55.614 56.287 -0.006 0.000 0.823 14 K CB 1.974 34.473 32.500 -0.003 0.000 1.109 14 K HN 0.831 nan 8.250 nan 0.000 0.427 15 I N 2.624 123.181 120.570 -0.022 0.000 2.722 15 I HA 0.352 4.521 4.170 -0.001 0.000 0.292 15 I C 0.277 176.366 176.117 -0.047 0.000 1.267 15 I CA 0.013 61.292 61.300 -0.034 0.000 1.036 15 I CB 1.895 39.871 38.000 -0.041 0.000 1.281 15 I HN 0.873 nan 8.210 nan 0.000 0.423 16 G N 4.484 113.252 108.800 -0.055 0.000 2.258 16 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.274 16 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.274 16 G C 1.051 175.926 174.900 -0.042 0.000 1.021 16 G CA 0.582 45.645 45.100 -0.062 0.000 0.798 16 G HN 2.150 nan 8.290 nan 0.000 0.507 17 G N -2.071 106.711 108.800 -0.030 0.000 2.148 17 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.254 17 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.254 17 G C 0.120 175.008 174.900 -0.021 0.000 0.981 17 G CA 1.153 46.240 45.100 -0.021 0.000 0.670 17 G HN 1.229 nan 8.290 nan 0.000 0.528 18 Q N -0.749 119.036 119.800 -0.024 0.000 2.377 18 Q HA 0.687 5.026 4.340 -0.001 0.000 0.271 18 Q C -0.047 175.942 176.000 -0.018 0.000 1.077 18 Q CA -0.895 54.895 55.803 -0.022 0.000 0.820 18 Q CB 2.136 30.857 28.738 -0.028 0.000 1.347 18 Q HN 0.281 nan 8.270 nan 0.000 0.444 19 L N 2.137 123.352 121.223 -0.013 0.000 2.312 19 L HA 0.509 4.848 4.340 -0.001 0.000 0.281 19 L C -0.175 176.689 176.870 -0.010 0.000 1.070 19 L CA -0.181 54.653 54.840 -0.009 0.000 0.805 19 L CB 0.715 42.770 42.059 -0.005 0.000 1.174 19 L HN 0.457 nan 8.230 nan 0.000 0.434 20 K N 1.992 122.387 120.400 -0.009 0.000 2.509 20 K HA 0.475 4.794 4.320 -0.001 0.000 0.266 20 K C -1.277 175.320 176.600 -0.005 0.000 0.987 20 K CA -1.043 55.238 56.287 -0.010 0.000 0.868 20 K CB 2.315 34.806 32.500 -0.015 0.000 1.421 20 K HN 0.328 nan 8.250 nan 0.000 0.444 21 E N 0.777 120.974 120.200 -0.005 0.000 2.216 21 E HA 0.582 4.931 4.350 -0.001 0.000 0.279 21 E C -1.054 175.543 176.600 -0.005 0.000 0.997 21 E CA -0.543 55.856 56.400 -0.002 0.000 0.817 21 E CB 1.931 31.631 29.700 -0.001 0.000 1.096 21 E HN 0.656 nan 8.360 nan 0.000 0.393 22 A N 2.389 125.207 122.820 -0.003 0.000 2.539 22 A HA 0.535 4.855 4.320 -0.001 0.000 0.296 22 A C -1.413 176.168 177.584 -0.006 0.000 1.073 22 A CA -0.737 51.297 52.037 -0.006 0.000 0.700 22 A CB 1.223 20.220 19.000 -0.006 0.000 1.296 22 A HN 0.427 nan 8.150 nan 0.000 0.405 23 L N 1.803 123.021 121.223 -0.008 0.000 2.265 23 L HA 0.509 4.848 4.340 -0.001 0.000 0.288 23 L C -0.656 176.206 176.870 -0.013 0.000 1.058 23 L CA -0.176 54.658 54.840 -0.010 0.000 0.809 23 L CB 0.494 42.547 42.059 -0.012 0.000 1.179 23 L HN 0.572 nan 8.230 nan 0.000 0.429 24 L N 5.158 126.372 121.223 -0.015 0.000 2.385 24 L HA 0.259 4.598 4.340 -0.001 0.000 0.281 24 L C -0.365 176.492 176.870 -0.021 0.000 1.106 24 L CA -0.015 54.814 54.840 -0.019 0.000 0.856 24 L CB 0.252 42.298 42.059 -0.023 0.000 1.186 24 L HN 0.589 nan 8.230 nan 0.000 0.453 25 D N 2.023 122.412 120.400 -0.019 0.000 2.446 25 D HA 0.103 4.743 4.640 -0.001 0.000 0.251 25 D C 1.204 177.492 176.300 -0.019 0.000 1.137 25 D CA -0.370 53.617 54.000 -0.021 0.000 0.890 25 D CB 1.401 42.188 40.800 -0.021 0.000 1.071 25 D HN 0.578 nan 8.370 nan 0.000 0.528 26 T N -0.357 114.185 114.554 -0.020 0.000 3.007 26 T HA 0.010 4.359 4.350 -0.001 0.000 0.270 26 T C 1.624 176.315 174.700 -0.015 0.000 1.107 26 T CA 0.630 62.721 62.100 -0.015 0.000 1.118 26 T CB 0.073 68.935 68.868 -0.011 0.000 0.889 26 T HN 0.293 nan 8.240 nan 0.000 0.506 27 G N 0.516 109.303 108.800 -0.020 0.000 3.233 27 G HA2 0.532 4.491 3.960 -0.001 0.000 0.227 27 G HA3 0.532 4.491 3.960 -0.001 0.000 0.227 27 G C 0.303 175.189 174.900 -0.024 0.000 1.175 27 G CA -0.042 45.044 45.100 -0.023 0.000 0.781 27 G HN 0.801 nan 8.290 nan 0.000 0.542 28 A N 0.214 123.022 122.820 -0.021 0.000 2.287 28 A HA 0.524 4.843 4.320 -0.001 0.000 0.317 28 A C 0.709 178.286 177.584 -0.011 0.000 1.220 28 A CA -0.557 51.468 52.037 -0.020 0.000 0.835 28 A CB 0.933 19.922 19.000 -0.019 0.000 1.180 28 A HN 0.112 nan 8.150 nan 0.000 0.500 29 D N 1.073 121.467 120.400 -0.009 0.000 2.183 29 D HA -0.057 4.583 4.640 -0.001 0.000 0.203 29 D C -0.206 176.098 176.300 0.006 0.000 0.969 29 D CA 1.332 55.332 54.000 0.001 0.000 0.842 29 D CB 0.368 41.170 40.800 0.005 0.000 0.957 29 D HN 0.616 nan 8.370 nan 0.000 0.484 30 D N -0.076 120.327 120.400 0.005 0.000 2.414 30 D HA 0.260 4.899 4.640 -0.001 0.000 0.241 30 D C -0.343 175.963 176.300 0.010 0.000 1.008 30 D CA -0.296 53.713 54.000 0.014 0.000 1.001 30 D CB 1.782 42.594 40.800 0.021 0.000 1.277 30 D HN -0.284 nan 8.370 nan 0.000 0.538 31 T N 0.565 115.130 114.554 0.018 0.000 2.767 31 T HA 0.466 4.815 4.350 -0.001 0.000 0.284 31 T C -0.229 174.482 174.700 0.019 0.000 0.973 31 T CA -0.523 61.585 62.100 0.014 0.000 0.996 31 T CB 0.943 69.821 68.868 0.017 0.000 0.927 31 T HN 0.063 nan 8.240 nan 0.000 0.456 32 V N 5.154 125.073 119.914 0.009 0.000 2.483 32 V HA 0.536 4.655 4.120 -0.001 0.000 0.297 32 V C -0.618 175.475 176.094 -0.001 0.000 1.027 32 V CA -0.991 61.314 62.300 0.008 0.000 0.855 32 V CB 1.602 33.426 31.823 0.001 0.000 0.995 32 V HN 0.702 nan 8.190 nan 0.000 0.424 33 I N 3.578 124.147 120.570 -0.003 0.000 2.474 33 I HA 0.383 4.552 4.170 -0.001 0.000 0.294 33 I C 0.650 176.753 176.117 -0.022 0.000 1.005 33 I CA -0.666 60.624 61.300 -0.017 0.000 1.113 33 I CB 2.030 40.013 38.000 -0.029 0.000 1.289 33 I HN 0.916 nan 8.210 nan 0.000 0.436 34 E N 4.073 124.258 120.200 -0.025 0.000 2.481 34 E HA -0.092 4.257 4.350 -0.001 0.000 0.263 34 E C -0.169 176.409 176.600 -0.037 0.000 0.992 34 E CA -0.397 55.987 56.400 -0.027 0.000 0.938 34 E CB 0.652 30.338 29.700 -0.024 0.000 0.933 34 E HN 0.462 nan 8.360 nan 0.000 0.453 35 E N 3.520 123.697 120.200 -0.038 0.000 3.197 35 E HA -0.124 4.225 4.350 -0.001 0.000 0.251 35 E C -0.553 176.014 176.600 -0.055 0.000 0.912 35 E CA 1.106 57.477 56.400 -0.049 0.000 0.960 35 E CB -0.096 29.578 29.700 -0.043 0.000 0.897 35 E HN 0.538 nan 8.360 nan 0.000 0.550 36 M N 1.610 121.166 119.600 -0.073 0.000 2.578 36 M HA 0.413 4.892 4.480 -0.001 0.000 0.276 36 M C -0.858 175.382 176.300 -0.100 0.000 1.245 36 M CA -0.826 54.426 55.300 -0.079 0.000 0.871 36 M CB 1.948 34.497 32.600 -0.085 0.000 1.722 36 M HN 0.023 nan 8.290 nan 0.000 0.473 37 S N 2.278 117.929 115.700 -0.081 0.000 4.120 37 S HA 0.356 4.825 4.470 -0.001 0.000 0.196 37 S C -0.321 174.224 174.600 -0.092 0.000 1.447 37 S CA -0.524 57.636 58.200 -0.066 0.000 0.939 37 S CB -0.820 62.361 63.200 -0.032 0.000 1.496 37 S HN 0.451 nan 8.310 nan 0.000 0.460 38 L N 4.391 125.501 121.223 -0.189 0.000 2.426 38 L HA 0.380 4.720 4.340 -0.001 0.000 0.271 38 L C -1.778 175.023 176.870 -0.115 0.000 1.169 38 L CA -1.585 53.084 54.840 -0.284 0.000 0.836 38 L CB -0.146 41.463 42.059 -0.750 0.000 1.112 38 L HN 0.228 nan 8.230 nan 0.000 0.465 39 P HA 0.556 nan 4.420 nan 0.000 0.278 39 P C -0.228 177.201 177.300 0.216 0.000 1.258 39 P CA -0.087 63.067 63.100 0.090 0.000 0.811 39 P CB 0.970 32.701 31.700 0.051 0.000 1.063 40 G N 0.315 109.263 108.800 0.247 0.000 2.685 40 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.387 40 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.387 40 G C -0.759 174.344 174.900 0.338 0.000 1.324 40 G CA -0.876 44.376 45.100 0.252 0.000 0.878 40 G HN 0.687 nan 8.290 nan 0.000 0.527 41 R N -0.270 120.341 120.500 0.184 0.000 2.615 41 R HA 0.596 4.935 4.340 -0.001 0.000 0.270 41 R C 0.438 176.759 176.300 0.035 0.000 1.081 41 R CA 0.599 56.719 56.100 0.033 0.000 1.154 41 R CB 0.642 30.904 30.300 -0.064 0.000 1.063 41 R HN 0.801 nan 8.270 nan 0.000 0.519 42 W N -0.186 120.960 121.300 -0.257 0.000 3.025 42 W HA 0.509 5.168 4.660 -0.000 0.000 0.343 42 W C -1.671 174.691 176.519 -0.262 0.000 1.246 42 W CA -0.953 56.103 57.345 -0.481 0.000 1.178 42 W CB 0.945 29.800 29.460 -1.008 0.000 1.463 42 W HN 0.375 nan 8.180 nan 0.000 0.578 43 K N 2.509 122.946 120.400 0.063 0.000 2.397 43 K HA 0.449 4.769 4.320 -0.001 0.000 0.253 43 K C -2.586 174.165 176.600 0.251 0.000 0.932 43 K CA -1.777 54.513 56.287 0.005 0.000 0.795 43 K CB 2.602 35.091 32.500 -0.019 0.000 1.159 43 K HN -0.046 nan 8.250 nan 0.000 0.424 44 P HA 0.172 nan 4.420 nan 0.000 0.276 44 P C -0.680 176.707 177.300 0.144 0.000 1.235 44 P CA -0.156 63.124 63.100 0.300 0.000 0.772 44 P CB 0.415 32.266 31.700 0.252 0.000 0.871 45 I N -0.738 119.907 120.570 0.126 0.000 3.264 45 I HA 0.624 4.793 4.170 -0.001 0.000 0.315 45 I C -0.972 175.205 176.117 0.100 0.000 1.154 45 I CA -1.653 59.703 61.300 0.093 0.000 0.962 45 I CB 2.132 40.183 38.000 0.085 0.000 1.265 45 I HN -0.014 nan 8.210 nan 0.000 0.463 46 M N 3.663 123.331 119.600 0.114 0.000 2.456 46 M HA 0.618 5.097 4.480 -0.001 0.000 0.324 46 M C -0.616 175.837 176.300 0.255 0.000 1.124 46 M CA -0.569 54.840 55.300 0.183 0.000 0.959 46 M CB 1.873 34.562 32.600 0.149 0.000 1.692 46 M HN 0.678 nan 8.290 nan 0.000 0.444 47 I N -1.036 119.687 120.570 0.255 0.000 2.934 47 I HA 1.039 5.208 4.170 -0.001 0.000 0.306 47 I C -0.367 175.655 176.117 -0.158 0.000 1.110 47 I CA -0.811 60.562 61.300 0.120 0.000 1.019 47 I CB 2.542 40.558 38.000 0.027 0.000 1.227 47 I HN 0.645 nan 8.210 nan 0.000 0.434 48 G N 1.232 109.667 108.800 -0.608 0.000 2.605 48 G HA2 0.805 4.764 3.960 -0.001 0.000 0.296 48 G HA3 0.805 4.764 3.960 -0.001 0.000 0.296 48 G C -1.062 173.529 174.900 -0.516 0.000 1.304 48 G CA -0.635 43.833 45.100 -1.052 0.000 0.941 48 G HN 1.094 nan 8.290 nan 0.000 0.475 49 G N -1.256 107.308 108.800 -0.392 0.000 2.921 49 G HA2 0.446 4.406 3.960 -0.001 0.000 0.291 49 G HA3 0.446 4.406 3.960 -0.001 0.000 0.291 49 G C 0.901 175.702 174.900 -0.166 0.000 1.370 49 G CA -0.686 44.285 45.100 -0.216 0.000 0.847 49 G HN 0.573 nan 8.290 nan 0.000 0.532 50 I N 0.411 120.922 120.570 -0.099 0.000 2.290 50 I HA -0.236 3.933 4.170 -0.001 0.000 0.253 50 I C 2.442 178.530 176.117 -0.048 0.000 1.112 50 I CA 2.009 63.272 61.300 -0.062 0.000 1.377 50 I CB 0.018 37.992 38.000 -0.043 0.000 1.060 50 I HN 0.566 nan 8.210 nan 0.000 0.428 51 G N -0.842 107.927 108.800 -0.052 0.000 2.744 51 G HA2 0.400 4.359 3.960 -0.001 0.000 0.211 51 G HA3 0.400 4.359 3.960 -0.001 0.000 0.211 51 G C 0.690 175.588 174.900 -0.005 0.000 1.146 51 G CA 0.659 45.745 45.100 -0.023 0.000 0.787 51 G HN 0.620 nan 8.290 nan 0.000 0.534 52 G N -0.899 107.874 108.800 -0.044 0.000 2.225 52 G HA2 0.176 4.135 3.960 -0.001 0.000 0.203 52 G HA3 0.176 4.135 3.960 -0.001 0.000 0.203 52 G C -1.220 173.621 174.900 -0.098 0.000 1.335 52 G CA -0.877 44.246 45.100 0.039 0.000 1.183 52 G HN 0.188 nan 8.290 nan 0.000 0.488 53 F N 1.011 120.964 119.950 0.004 0.000 2.538 53 F HA 0.841 5.367 4.527 -0.001 0.000 0.325 53 F C 0.836 176.639 175.800 0.005 0.000 1.066 53 F CA -0.534 57.469 58.000 0.006 0.000 0.946 53 F CB 1.951 40.956 39.000 0.008 0.000 1.199 53 F HN 0.653 nan 8.300 nan 0.000 0.473 54 I N -1.251 119.421 120.570 0.169 0.000 2.892 54 I HA 0.617 4.786 4.170 -0.001 0.000 0.306 54 I C -1.368 174.815 176.117 0.111 0.000 1.078 54 I CA -1.202 60.161 61.300 0.104 0.000 1.032 54 I CB 2.333 40.359 38.000 0.044 0.000 1.229 54 I HN 0.390 nan 8.210 nan 0.000 0.435 55 K N 3.457 123.902 120.400 0.074 0.000 2.234 55 K HA 0.620 4.939 4.320 -0.001 0.000 0.282 55 K C -0.648 175.973 176.600 0.035 0.000 1.039 55 K CA -0.617 55.708 56.287 0.063 0.000 0.928 55 K CB 1.806 34.336 32.500 0.050 0.000 1.039 55 K HN 0.580 nan 8.250 nan 0.000 0.470 56 V N -0.226 119.711 119.914 0.039 0.000 3.130 56 V HA 0.560 4.679 4.120 -0.001 0.000 0.310 56 V C -0.795 175.297 176.094 -0.005 0.000 1.158 56 V CA -1.391 60.913 62.300 0.007 0.000 1.029 56 V CB 1.931 33.773 31.823 0.030 0.000 1.057 56 V HN 0.664 nan 8.190 nan 0.000 0.436 57 R N 1.693 122.144 120.500 -0.082 0.000 2.229 57 R HA 0.455 4.794 4.340 -0.001 0.000 0.328 57 R C -0.535 175.757 176.300 -0.014 0.000 1.009 57 R CA -0.394 55.616 56.100 -0.149 0.000 0.864 57 R CB 1.616 31.513 30.300 -0.671 0.000 1.085 57 R HN 0.890 nan 8.270 nan 0.000 0.453 58 Q N 3.526 123.352 119.800 0.043 0.000 2.296 58 Q HA 0.172 4.512 4.340 -0.001 0.000 0.257 58 Q C -1.414 174.570 176.000 -0.027 0.000 0.942 58 Q CA -0.344 55.495 55.803 0.059 0.000 0.939 58 Q CB 0.658 29.439 28.738 0.073 0.000 1.198 58 Q HN 0.505 nan 8.270 nan 0.000 0.429 59 Y N 2.509 122.881 120.300 0.119 0.000 2.352 59 Y HA 0.307 4.857 4.550 -0.001 0.000 0.339 59 Y C -0.232 175.714 175.900 0.076 0.000 0.992 59 Y CA -0.807 57.362 58.100 0.115 0.000 1.100 59 Y CB 1.533 40.044 38.460 0.085 0.000 1.192 59 Y HN 0.597 nan 8.280 nan 0.000 0.458 60 D N 2.750 123.269 120.400 0.197 0.000 2.229 60 D HA 0.155 4.794 4.640 -0.001 0.000 0.249 60 D C -0.215 176.156 176.300 0.119 0.000 1.027 60 D CA -0.162 53.914 54.000 0.127 0.000 0.923 60 D CB 1.181 42.029 40.800 0.081 0.000 1.174 60 D HN 0.494 nan 8.370 nan 0.000 0.443 61 Q N 0.182 120.032 119.800 0.083 0.000 2.463 61 Q HA -0.169 4.170 4.340 -0.001 0.000 0.299 61 Q C -0.500 175.538 176.000 0.062 0.000 1.353 61 Q CA 0.586 56.426 55.803 0.063 0.000 0.828 61 Q CB -1.110 27.661 28.738 0.054 0.000 1.157 61 Q HN 0.414 nan 8.270 nan 0.000 0.436 62 I N 1.071 121.679 120.570 0.064 0.000 2.395 62 I HA 0.249 4.418 4.170 -0.001 0.000 0.289 62 I C 1.323 177.454 176.117 0.022 0.000 1.023 62 I CA -0.780 60.542 61.300 0.037 0.000 1.350 62 I CB 0.657 38.673 38.000 0.027 0.000 1.409 62 I HN 0.127 nan 8.210 nan 0.000 0.507 63 I N 7.172 127.749 120.570 0.011 0.000 2.496 63 I HA 0.256 4.425 4.170 -0.001 0.000 0.285 63 I C 0.147 176.265 176.117 0.002 0.000 1.080 63 I CA 0.253 61.558 61.300 0.009 0.000 1.404 63 I CB 0.656 38.660 38.000 0.006 0.000 1.403 63 I HN 0.449 nan 8.210 nan 0.000 0.539 64 I N 6.018 126.593 120.570 0.009 0.000 2.680 64 I HA 0.288 4.457 4.170 -0.001 0.000 0.291 64 I C -1.013 175.115 176.117 0.018 0.000 1.244 64 I CA -0.368 60.936 61.300 0.007 0.000 1.042 64 I CB 1.883 39.886 38.000 0.006 0.000 1.277 64 I HN 0.608 nan 8.210 nan 0.000 0.423 65 E N 7.443 127.653 120.200 0.017 0.000 2.175 65 E HA 0.549 4.899 4.350 -0.001 0.000 0.278 65 E C -1.394 175.229 176.600 0.038 0.000 0.969 65 E CA -0.675 55.743 56.400 0.031 0.000 0.796 65 E CB 1.431 31.143 29.700 0.019 0.000 1.104 65 E HN 0.533 nan 8.360 nan 0.000 0.395 66 I N 3.792 124.401 120.570 0.064 0.000 2.411 66 I HA 0.304 4.473 4.170 -0.001 0.000 0.284 66 I C 0.264 176.435 176.117 0.090 0.000 1.012 66 I CA -0.399 60.934 61.300 0.054 0.000 1.119 66 I CB 1.714 39.734 38.000 0.034 0.000 1.261 66 I HN 0.791 nan 8.210 nan 0.000 0.448 67 A N 4.838 127.701 122.820 0.071 0.000 2.704 67 A HA -0.101 4.218 4.320 -0.001 0.000 0.299 67 A C 1.498 179.185 177.584 0.172 0.000 1.507 67 A CA 1.060 53.154 52.037 0.095 0.000 0.776 67 A CB -1.839 17.201 19.000 0.067 0.000 1.027 67 A HN 1.829 nan 8.150 nan 0.000 0.475 68 G N -2.663 106.204 108.800 0.112 0.000 2.176 68 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.253 68 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.253 68 G C -0.112 174.779 174.900 -0.016 0.000 0.979 68 G CA 0.886 46.014 45.100 0.048 0.000 0.641 68 G HN 1.693 nan 8.290 nan 0.000 0.530 69 H N 1.152 120.222 119.070 0.001 0.000 2.519 69 H HA 0.544 5.099 4.556 -0.002 0.000 0.316 69 H C 0.477 175.806 175.328 0.001 0.000 1.065 69 H CA -0.361 55.687 56.048 0.001 0.000 1.264 69 H CB 0.914 30.677 29.762 0.002 0.000 1.413 69 H HN 0.249 nan 8.280 nan 0.000 0.465 70 K N 2.078 122.513 120.400 0.058 0.000 2.326 70 K HA 0.640 4.959 4.320 -0.001 0.000 0.275 70 K C -0.365 176.268 176.600 0.055 0.000 1.018 70 K CA -0.379 55.934 56.287 0.042 0.000 0.962 70 K CB 1.056 33.563 32.500 0.013 0.000 0.953 70 K HN 0.637 nan 8.250 nan 0.000 0.475 71 A N 2.697 125.542 122.820 0.041 0.000 2.594 71 A HA 0.769 5.089 4.320 -0.001 0.000 0.291 71 A C -1.594 176.007 177.584 0.027 0.000 1.105 71 A CA -0.784 51.275 52.037 0.036 0.000 0.694 71 A CB 1.398 20.420 19.000 0.036 0.000 1.291 71 A HN 0.757 nan 8.150 nan 0.000 0.410 72 I N 0.167 120.753 120.570 0.027 0.000 2.680 72 I HA 0.696 4.865 4.170 -0.001 0.000 0.291 72 I C -0.164 175.972 176.117 0.031 0.000 1.244 72 I CA 0.441 61.757 61.300 0.027 0.000 1.042 72 I CB 1.933 39.949 38.000 0.025 0.000 1.277 72 I HN 1.431 nan 8.210 nan 0.000 0.423 73 G N 3.628 112.450 108.800 0.037 0.000 2.341 73 G HA2 0.275 4.234 3.960 -0.001 0.000 0.299 73 G HA3 0.275 4.234 3.960 -0.001 0.000 0.299 73 G C -1.347 173.587 174.900 0.057 0.000 1.274 73 G CA -0.549 44.575 45.100 0.042 0.000 0.853 73 G HN 0.448 nan 8.290 nan 0.000 0.493 74 T N 0.361 114.950 114.554 0.059 0.000 2.851 74 T HA 0.515 4.864 4.350 -0.001 0.000 0.298 74 T C -0.184 174.565 174.700 0.082 0.000 0.977 74 T CA 0.092 62.240 62.100 0.080 0.000 1.126 74 T CB 1.198 70.107 68.868 0.069 0.000 0.916 74 T HN 0.581 nan 8.240 nan 0.000 0.529 75 V N 4.921 124.906 119.914 0.118 0.000 2.656 75 V HA 0.469 4.588 4.120 -0.001 0.000 0.307 75 V C -0.323 175.865 176.094 0.157 0.000 1.051 75 V CA -0.935 61.426 62.300 0.102 0.000 0.893 75 V CB 1.881 33.741 31.823 0.061 0.000 0.999 75 V HN 0.708 nan 8.190 nan 0.000 0.426 76 L N 4.636 125.925 121.223 0.110 0.000 2.309 76 L HA 0.740 5.080 4.340 -0.001 0.000 0.282 76 L C -0.733 176.191 176.870 0.091 0.000 1.036 76 L CA -0.792 54.117 54.840 0.113 0.000 0.806 76 L CB 1.822 43.922 42.059 0.070 0.000 1.220 76 L HN 0.322 nan 8.230 nan 0.000 0.429 77 V N 1.803 121.778 119.914 0.102 0.000 2.588 77 V HA 0.959 5.079 4.120 -0.001 0.000 0.304 77 V C 0.292 176.381 176.094 -0.010 0.000 1.042 77 V CA -0.210 62.114 62.300 0.039 0.000 0.877 77 V CB 1.510 33.365 31.823 0.054 0.000 0.996 77 V HN 1.024 nan 8.190 nan 0.000 0.425 78 G N 4.862 113.648 108.800 -0.024 0.000 2.325 78 G HA2 0.385 4.345 3.960 -0.001 0.000 0.295 78 G HA3 0.385 4.345 3.960 -0.001 0.000 0.295 78 G C -3.143 171.742 174.900 -0.024 0.000 1.274 78 G CA -0.443 44.637 45.100 -0.034 0.000 0.857 78 G HN 0.407 nan 8.290 nan 0.000 0.499 79 P HA 0.201 nan 4.420 nan 0.000 0.225 79 P C 0.250 177.544 177.300 -0.011 0.000 1.768 79 P CA 0.306 63.397 63.100 -0.014 0.000 0.943 79 P CB -0.115 31.579 31.700 -0.009 0.000 1.936 80 T N 2.025 116.571 114.554 -0.013 0.000 2.910 80 T HA 0.250 4.599 4.350 -0.001 0.000 0.293 80 T C -0.902 173.790 174.700 -0.014 0.000 1.015 80 T CA -1.695 60.397 62.100 -0.014 0.000 1.094 80 T CB 0.469 69.328 68.868 -0.014 0.000 0.968 80 T HN 0.099 nan 8.240 nan 0.000 0.521 81 P HA 0.137 nan 4.420 nan 0.000 0.233 81 P C 0.008 177.300 177.300 -0.013 0.000 1.167 81 P CA 0.257 63.349 63.100 -0.013 0.000 0.770 81 P CB 0.340 32.032 31.700 -0.014 0.000 0.837 82 S N -0.412 115.280 115.700 -0.014 0.000 2.537 82 S HA 0.324 4.793 4.470 -0.001 0.000 0.270 82 S C -0.901 173.690 174.600 -0.014 0.000 1.142 82 S CA -0.799 57.393 58.200 -0.013 0.000 0.870 82 S CB 0.682 63.874 63.200 -0.013 0.000 1.112 82 S HN -0.177 nan 8.310 nan 0.000 0.466 83 N N 2.541 121.233 118.700 -0.013 0.000 2.483 83 N HA 0.319 5.058 4.740 -0.001 0.000 0.264 83 N C -0.746 174.757 175.510 -0.012 0.000 1.197 83 N CA 0.528 53.570 53.050 -0.013 0.000 0.927 83 N CB 0.164 38.643 38.487 -0.013 0.000 1.065 83 N HN 0.570 nan 8.380 nan 0.000 0.461 84 I N 3.040 123.603 120.570 -0.011 0.000 2.466 84 I HA 0.273 4.442 4.170 -0.001 0.000 0.289 84 I C -0.411 175.701 176.117 -0.008 0.000 1.026 84 I CA -0.734 60.559 61.300 -0.011 0.000 1.078 84 I CB 1.830 39.821 38.000 -0.014 0.000 1.249 84 I HN 0.157 nan 8.210 nan 0.000 0.429 85 I N 5.482 126.047 120.570 -0.008 0.000 2.297 85 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 85 I C 0.831 176.944 176.117 -0.008 0.000 1.033 85 I CA 0.074 61.371 61.300 -0.006 0.000 1.253 85 I CB 0.544 38.539 38.000 -0.007 0.000 1.396 85 I HN 0.613 nan 8.210 nan 0.000 0.476 86 G N 5.765 114.563 108.800 -0.004 0.000 2.642 86 G HA2 0.406 4.365 3.960 -0.001 0.000 0.291 86 G HA3 0.406 4.365 3.960 -0.001 0.000 0.291 86 G C 0.846 175.745 174.900 -0.003 0.000 1.345 86 G CA -0.533 44.565 45.100 -0.005 0.000 1.043 86 G HN 0.553 nan 8.290 nan 0.000 0.528 87 R N 0.128 120.627 120.500 -0.002 0.000 2.120 87 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 87 R C 2.390 178.692 176.300 0.003 0.000 1.123 87 R CA 1.392 57.492 56.100 -0.001 0.000 0.975 87 R CB -0.165 30.135 30.300 -0.000 0.000 0.866 87 R HN 0.693 nan 8.270 nan 0.000 0.446 88 N N 1.226 119.931 118.700 0.008 0.000 2.205 88 N HA -0.196 4.543 4.740 -0.001 0.000 0.186 88 N C 1.507 177.024 175.510 0.013 0.000 1.015 88 N CA 1.475 54.532 53.050 0.013 0.000 0.862 88 N CB -0.233 38.265 38.487 0.019 0.000 0.986 88 N HN 0.304 nan 8.380 nan 0.000 0.429 89 L N -0.311 120.918 121.223 0.010 0.000 2.470 89 L HA 0.227 4.567 4.340 -0.001 0.000 0.219 89 L C 2.399 179.269 176.870 0.000 0.000 1.071 89 L CA -0.022 54.823 54.840 0.009 0.000 0.850 89 L CB -0.122 41.944 42.059 0.011 0.000 1.040 89 L HN -0.021 nan 8.230 nan 0.000 0.475 90 L N 0.255 121.474 121.223 -0.007 0.000 2.079 90 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 90 L C 2.809 179.668 176.870 -0.018 0.000 1.081 90 L CA 1.986 56.814 54.840 -0.019 0.000 0.752 90 L CB -1.000 41.047 42.059 -0.020 0.000 0.896 90 L HN 0.447 nan 8.230 nan 0.000 0.433 91 T N -3.304 111.245 114.554 -0.008 0.000 2.788 91 T HA -0.238 4.111 4.350 -0.001 0.000 0.268 91 T C 1.733 176.433 174.700 0.001 0.000 1.044 91 T CA 1.106 63.204 62.100 -0.004 0.000 1.139 91 T CB -0.305 68.564 68.868 0.001 0.000 0.867 91 T HN 0.411 nan 8.240 nan 0.000 0.454 92 Q N 0.935 120.739 119.800 0.006 0.000 2.230 92 Q HA 0.169 4.509 4.340 -0.001 0.000 0.202 92 Q C 2.257 178.272 176.000 0.025 0.000 0.963 92 Q CA 1.084 56.897 55.803 0.018 0.000 0.866 92 Q CB -0.392 28.360 28.738 0.023 0.000 0.931 92 Q HN 0.850 nan 8.270 nan 0.000 0.452 93 I N -3.991 116.582 120.570 0.006 0.000 3.875 93 I HA 0.392 4.562 4.170 -0.001 0.000 0.329 93 I C 0.729 176.814 176.117 -0.054 0.000 1.295 93 I CA 0.326 61.619 61.300 -0.010 0.000 1.129 93 I CB -0.031 37.921 38.000 -0.080 0.000 1.008 93 I HN 0.110 nan 8.210 nan 0.000 0.413 94 G N 1.860 110.644 108.800 -0.026 0.000 2.198 94 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.257 94 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.257 94 G C 0.292 175.163 174.900 -0.049 0.000 1.042 94 G CA 0.094 45.178 45.100 -0.026 0.000 0.791 94 G HN 0.952 nan 8.290 nan 0.000 0.502 95 A N 0.025 122.810 122.820 -0.057 0.000 2.363 95 A HA 0.878 5.197 4.320 -0.001 0.000 0.270 95 A C 0.762 178.325 177.584 -0.034 0.000 1.121 95 A CA 0.914 52.916 52.037 -0.058 0.000 0.800 95 A CB 0.685 19.648 19.000 -0.063 0.000 1.052 95 A HN 1.782 nan 8.150 nan 0.000 0.493 96 T N -0.283 114.253 114.554 -0.030 0.000 2.901 96 T HA 0.632 4.981 4.350 -0.001 0.000 0.293 96 T C -0.718 173.978 174.700 -0.006 0.000 1.084 96 T CA -0.734 61.356 62.100 -0.018 0.000 1.008 96 T CB 1.050 69.904 68.868 -0.023 0.000 1.170 96 T HN 0.543 nan 8.240 nan 0.000 0.509 97 L N 1.724 122.955 121.223 0.013 0.000 2.309 97 L HA 0.691 5.030 4.340 -0.001 0.000 0.282 97 L C -1.078 175.824 176.870 0.053 0.000 1.036 97 L CA -0.264 54.609 54.840 0.055 0.000 0.806 97 L CB 1.047 43.162 42.059 0.094 0.000 1.220 97 L HN 0.847 nan 8.230 nan 0.000 0.429 98 N N 4.378 123.131 118.700 0.089 0.000 2.310 98 N HA 0.760 5.499 4.740 -0.001 0.000 0.292 98 N C -1.383 174.222 175.510 0.159 0.000 1.049 98 N CA -0.403 52.658 53.050 0.019 0.000 0.849 98 N CB 1.664 40.145 38.487 -0.011 0.000 1.532 98 N HN 0.441 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.929 119.950 -0.035 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574