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 2o4n_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTVKIGGQLK EALLDTGADD TIFEEMSLPG RWKPIMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PLNVIGRNLL 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 0.000 177.310 177.300 0.017 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.720 120.533 119.800 0.021 0.000 2.347 2 Q HA 0.658 5.003 4.340 0.007 0.000 0.262 2 Q C -1.055 174.958 176.000 0.022 0.000 0.980 2 Q CA -0.544 55.269 55.803 0.018 0.000 0.867 2 Q CB 0.704 29.456 28.738 0.022 0.000 1.242 2 Q HN 0.355 nan 8.270 nan 0.000 0.453 3 I N 4.267 124.844 120.570 0.012 0.000 2.355 3 I HA 0.253 4.427 4.170 0.007 0.000 0.288 3 I C 0.513 176.631 176.117 0.000 0.000 0.999 3 I CA -0.803 60.505 61.300 0.014 0.000 1.163 3 I CB 1.671 39.675 38.000 0.006 0.000 1.316 3 I HN 0.695 nan 8.210 nan 0.000 0.454 4 T N 3.656 118.222 114.554 0.020 0.000 2.813 4 T HA 0.382 4.736 4.350 0.007 0.000 0.297 4 T C 0.453 175.115 174.700 -0.062 0.000 1.036 4 T CA -0.410 61.670 62.100 -0.033 0.000 1.044 4 T CB 1.216 70.131 68.868 0.079 0.000 0.993 4 T HN 0.501 nan 8.240 nan 0.000 0.535 5 L N 0.137 121.235 121.223 -0.209 0.000 3.066 5 L HA 0.328 4.673 4.340 0.007 0.000 0.265 5 L C 1.171 177.970 176.870 -0.119 0.000 1.232 5 L CA -0.581 54.165 54.840 -0.156 0.000 1.031 5 L CB -0.164 41.784 42.059 -0.185 0.000 1.379 5 L HN 0.782 nan 8.230 nan 0.000 0.563 6 W N 1.035 122.326 121.300 -0.015 0.000 2.363 6 W HA -0.073 4.591 4.660 0.007 0.000 0.296 6 W C 1.271 177.780 176.519 -0.017 0.000 1.212 6 W CA 0.603 57.938 57.345 -0.015 0.000 1.260 6 W CB 0.192 29.645 29.460 -0.011 0.000 1.131 6 W HN 0.002 nan 8.180 nan 0.000 0.530 7 K N -0.180 120.344 120.400 0.208 0.000 2.346 7 K HA 0.403 4.727 4.320 0.007 0.000 0.238 7 K C -0.191 176.440 176.600 0.051 0.000 1.039 7 K CA -1.139 55.212 56.287 0.108 0.000 0.861 7 K CB 1.350 33.906 32.500 0.093 0.000 1.278 7 K HN -0.348 nan 8.250 nan 0.000 0.460 8 R N 2.261 122.777 120.500 0.027 0.000 2.484 8 R HA 0.051 4.396 4.340 0.007 0.000 0.293 8 R C -1.997 174.305 176.300 0.003 0.000 1.023 8 R CA -1.155 54.947 56.100 0.003 0.000 1.037 8 R CB -0.131 30.165 30.300 -0.008 0.000 0.951 8 R HN 0.280 nan 8.270 nan 0.000 0.418 9 P HA 0.035 nan 4.420 nan 0.000 0.249 9 P C -0.749 176.544 177.300 -0.011 0.000 1.737 9 P CA 0.261 63.357 63.100 -0.006 0.000 1.128 9 P CB 0.091 31.781 31.700 -0.016 0.000 1.942 10 L N 3.325 124.545 121.223 -0.006 0.000 2.312 10 L HA 0.506 4.850 4.340 0.007 0.000 0.281 10 L C 0.832 177.703 176.870 0.001 0.000 1.070 10 L CA -0.877 53.957 54.840 -0.010 0.000 0.805 10 L CB 1.557 43.610 42.059 -0.011 0.000 1.174 10 L HN 0.119 nan 8.230 nan 0.000 0.434 11 V N -0.912 119.004 119.914 0.004 0.000 3.040 11 V HA 0.607 4.731 4.120 0.007 0.000 0.312 11 V C -0.086 176.026 176.094 0.030 0.000 1.115 11 V CA -0.664 61.648 62.300 0.019 0.000 0.998 11 V CB 1.823 33.660 31.823 0.025 0.000 1.042 11 V HN 0.641 nan 8.190 nan 0.000 0.433 12 T N 2.169 116.746 114.554 0.037 0.000 2.817 12 T HA 0.644 4.998 4.350 0.007 0.000 0.293 12 T C -0.289 174.449 174.700 0.063 0.000 0.964 12 T CA -0.148 61.980 62.100 0.047 0.000 1.085 12 T CB 1.205 70.096 68.868 0.038 0.000 0.921 12 T HN 0.721 nan 8.240 nan 0.000 0.502 13 V N 3.301 123.266 119.914 0.085 0.000 2.735 13 V HA 0.488 4.612 4.120 0.007 0.000 0.310 13 V C -0.123 176.013 176.094 0.070 0.000 1.061 13 V CA -1.015 61.346 62.300 0.100 0.000 0.913 13 V CB 2.282 34.215 31.823 0.183 0.000 1.005 13 V HN 0.731 nan 8.190 nan 0.000 0.428 14 K N 4.560 124.982 120.400 0.037 0.000 2.240 14 K HA 0.740 5.065 4.320 0.007 0.000 0.271 14 K C -1.391 175.184 176.600 -0.042 0.000 1.018 14 K CA -0.408 55.880 56.287 0.002 0.000 0.874 14 K CB 1.252 33.752 32.500 -0.000 0.000 1.098 14 K HN 0.692 nan 8.250 nan 0.000 0.458 15 I N 2.421 122.938 120.570 -0.088 0.000 2.680 15 I HA 0.278 4.452 4.170 0.007 0.000 0.291 15 I C 0.210 176.221 176.117 -0.177 0.000 1.244 15 I CA 0.011 61.200 61.300 -0.184 0.000 1.042 15 I CB 1.774 39.539 38.000 -0.392 0.000 1.277 15 I HN 0.866 nan 8.210 nan 0.000 0.423 16 G N 4.708 113.406 108.800 -0.170 0.000 2.341 16 G HA2 -0.125 3.839 3.960 0.007 0.000 0.292 16 G HA3 -0.125 3.839 3.960 0.007 0.000 0.292 16 G C 1.067 175.909 174.900 -0.096 0.000 1.021 16 G CA 0.657 45.670 45.100 -0.145 0.000 0.905 16 G HN 2.151 nan 8.290 nan 0.000 0.508 17 G N -2.155 106.601 108.800 -0.073 0.000 2.189 17 G HA2 -0.266 3.698 3.960 0.007 0.000 0.267 17 G HA3 -0.266 3.698 3.960 0.007 0.000 0.267 17 G C 0.288 175.165 174.900 -0.039 0.000 0.975 17 G CA 1.323 46.394 45.100 -0.048 0.000 0.644 17 G HN 1.162 nan 8.290 nan 0.000 0.537 18 Q N -0.843 118.929 119.800 -0.046 0.000 2.297 18 Q HA 0.758 5.102 4.340 0.007 0.000 0.268 18 Q C -0.022 175.972 176.000 -0.010 0.000 1.045 18 Q CA -0.862 54.926 55.803 -0.026 0.000 0.861 18 Q CB 1.906 30.628 28.738 -0.027 0.000 1.344 18 Q HN 0.280 nan 8.270 nan 0.000 0.452 19 L N 1.774 123.002 121.223 0.008 0.000 2.295 19 L HA 0.528 4.872 4.340 0.007 0.000 0.285 19 L C -0.425 176.473 176.870 0.047 0.000 1.035 19 L CA -0.301 54.554 54.840 0.026 0.000 0.806 19 L CB 0.969 43.040 42.059 0.020 0.000 1.214 19 L HN 0.438 nan 8.230 nan 0.000 0.426 20 K N 2.261 122.708 120.400 0.080 0.000 2.508 20 K HA 0.315 4.639 4.320 0.007 0.000 0.260 20 K C -1.183 175.475 176.600 0.097 0.000 0.949 20 K CA -0.837 55.516 56.287 0.110 0.000 0.834 20 K CB 2.958 35.592 32.500 0.223 0.000 1.365 20 K HN 0.473 nan 8.250 nan 0.000 0.437 21 E N 1.449 121.681 120.200 0.053 0.000 2.313 21 E HA 0.499 4.853 4.350 0.007 0.000 0.276 21 E C -1.440 175.140 176.600 -0.034 0.000 1.031 21 E CA -0.439 55.970 56.400 0.015 0.000 0.857 21 E CB 1.094 30.793 29.700 -0.002 0.000 1.040 21 E HN 0.607 nan 8.360 nan 0.000 0.408 22 A N 4.142 126.932 122.820 -0.049 0.000 2.572 22 A HA 0.465 4.789 4.320 0.007 0.000 0.295 22 A C -1.698 175.829 177.584 -0.095 0.000 1.072 22 A CA -0.809 51.143 52.037 -0.142 0.000 0.691 22 A CB 1.365 20.279 19.000 -0.145 0.000 1.291 22 A HN 0.582 nan 8.150 nan 0.000 0.404 23 L N 1.901 123.049 121.223 -0.125 0.000 2.276 23 L HA 0.571 4.916 4.340 0.007 0.000 0.286 23 L C -0.736 176.093 176.870 -0.067 0.000 1.061 23 L CA -0.215 54.575 54.840 -0.082 0.000 0.807 23 L CB 0.635 42.640 42.059 -0.090 0.000 1.177 23 L HN 0.569 nan 8.230 nan 0.000 0.429 24 L N 5.159 126.357 121.223 -0.042 0.000 2.325 24 L HA 0.293 4.637 4.340 0.007 0.000 0.284 24 L C -0.365 176.483 176.870 -0.037 0.000 1.089 24 L CA -0.027 54.793 54.840 -0.032 0.000 0.836 24 L CB 0.240 42.285 42.059 -0.023 0.000 1.184 24 L HN 0.588 nan 8.230 nan 0.000 0.444 25 D N 2.102 122.480 120.400 -0.036 0.000 2.446 25 D HA 0.100 4.744 4.640 0.007 0.000 0.251 25 D C 1.237 177.518 176.300 -0.030 0.000 1.137 25 D CA -0.360 53.617 54.000 -0.039 0.000 0.890 25 D CB 1.420 42.191 40.800 -0.048 0.000 1.071 25 D HN 0.591 nan 8.370 nan 0.000 0.528 26 T N -0.295 114.241 114.554 -0.030 0.000 2.962 26 T HA -0.029 4.325 4.350 0.007 0.000 0.270 26 T C 1.765 176.452 174.700 -0.022 0.000 1.088 26 T CA 0.878 62.965 62.100 -0.022 0.000 1.127 26 T CB 0.029 68.885 68.868 -0.021 0.000 0.883 26 T HN 0.296 nan 8.240 nan 0.000 0.493 27 G N 0.971 109.753 108.800 -0.031 0.000 2.712 27 G HA2 0.435 4.399 3.960 0.007 0.000 0.212 27 G HA3 0.435 4.399 3.960 0.007 0.000 0.212 27 G C 0.615 175.496 174.900 -0.031 0.000 1.142 27 G CA 0.045 45.126 45.100 -0.032 0.000 0.789 27 G HN 0.826 nan 8.290 nan 0.000 0.535 28 A N 0.789 123.591 122.820 -0.030 0.000 2.404 28 A HA 0.424 4.748 4.320 0.007 0.000 0.273 28 A C 0.947 178.523 177.584 -0.014 0.000 1.144 28 A CA -0.261 51.759 52.037 -0.028 0.000 0.806 28 A CB 0.447 19.429 19.000 -0.030 0.000 1.080 28 A HN 0.100 nan 8.150 nan 0.000 0.509 29 D N 1.022 121.415 120.400 -0.012 0.000 2.117 29 D HA -0.058 4.586 4.640 0.007 0.000 0.197 29 D C 0.232 176.540 176.300 0.013 0.000 0.987 29 D CA 1.614 55.615 54.000 0.002 0.000 0.829 29 D CB 0.244 41.046 40.800 0.004 0.000 0.961 29 D HN 0.631 nan 8.370 nan 0.000 0.460 30 D N -1.204 119.205 120.400 0.014 0.000 2.533 30 D HA 0.292 4.937 4.640 0.007 0.000 0.247 30 D C -0.584 175.742 176.300 0.042 0.000 1.056 30 D CA -0.329 53.692 54.000 0.035 0.000 1.054 30 D CB 1.944 42.769 40.800 0.043 0.000 1.400 30 D HN -0.251 nan 8.370 nan 0.000 0.533 31 T N 0.948 115.550 114.554 0.079 0.000 2.771 31 T HA 0.594 4.948 4.350 0.007 0.000 0.281 31 T C 0.009 174.807 174.700 0.164 0.000 0.982 31 T CA -0.396 61.778 62.100 0.123 0.000 0.978 31 T CB 0.424 69.403 68.868 0.184 0.000 0.930 31 T HN 0.150 nan 8.240 nan 0.000 0.447 32 I N 2.820 123.457 120.570 0.112 0.000 2.499 32 I HA 0.533 4.707 4.170 0.007 0.000 0.288 32 I C -1.043 175.094 176.117 0.033 0.000 1.048 32 I CA -0.894 60.472 61.300 0.110 0.000 1.062 32 I CB 1.596 39.608 38.000 0.020 0.000 1.238 32 I HN 0.415 nan 8.210 nan 0.000 0.426 33 F N 3.217 123.164 119.950 -0.005 0.000 2.480 33 F HA 0.431 4.965 4.527 0.011 0.000 0.329 33 F C 0.870 176.658 175.800 -0.020 0.000 1.091 33 F CA -0.634 57.356 58.000 -0.017 0.000 0.972 33 F CB 1.421 40.404 39.000 -0.029 0.000 1.150 33 F HN 0.459 nan 8.300 nan 0.000 0.467 34 E N 1.177 121.421 120.200 0.073 0.000 2.442 34 E HA -0.007 4.347 4.350 0.007 0.000 0.260 34 E C -0.333 176.310 176.600 0.072 0.000 1.148 34 E CA -0.425 56.003 56.400 0.047 0.000 0.976 34 E CB 0.317 30.026 29.700 0.016 0.000 0.967 34 E HN 0.355 nan 8.360 nan 0.000 0.454 35 E N 1.380 121.598 120.200 0.030 0.000 2.765 35 E HA -0.096 4.259 4.350 0.007 0.000 0.256 35 E C 0.011 176.615 176.600 0.007 0.000 0.935 35 E CA 1.088 57.492 56.400 0.008 0.000 0.954 35 E CB -0.098 29.598 29.700 -0.008 0.000 0.908 35 E HN 0.401 nan 8.360 nan 0.000 0.500 36 M N -0.581 119.004 119.600 -0.024 0.000 2.732 36 M HA 0.336 4.820 4.480 0.007 0.000 0.272 36 M C -0.639 175.589 176.300 -0.119 0.000 1.203 36 M CA -0.903 54.364 55.300 -0.055 0.000 0.841 36 M CB 1.902 34.473 32.600 -0.048 0.000 1.685 36 M HN 0.092 nan 8.290 nan 0.000 0.492 37 S N 1.279 116.904 115.700 -0.126 0.000 2.513 37 S HA 0.785 5.259 4.470 0.007 0.000 0.276 37 S C -0.970 173.472 174.600 -0.263 0.000 1.254 37 S CA -0.522 57.585 58.200 -0.155 0.000 1.053 37 S CB 0.271 63.419 63.200 -0.086 0.000 0.958 37 S HN 0.609 nan 8.310 nan 0.000 0.491 38 L N 4.841 125.819 121.223 -0.409 0.000 2.371 38 L HA 0.599 4.944 4.340 0.007 0.000 0.262 38 L C -2.171 174.524 176.870 -0.292 0.000 1.006 38 L CA -2.218 52.312 54.840 -0.517 0.000 0.818 38 L CB 2.372 43.803 42.059 -1.047 0.000 1.354 38 L HN 0.531 nan 8.230 nan 0.000 0.415 39 P HA 0.531 nan 4.420 nan 0.000 0.279 39 P C -0.085 177.304 177.300 0.149 0.000 1.252 39 P CA 0.070 63.178 63.100 0.014 0.000 0.811 39 P CB 1.172 32.870 31.700 -0.004 0.000 1.035 40 G N 0.637 109.549 108.800 0.186 0.000 2.698 40 G HA2 -0.146 3.819 3.960 0.007 0.000 0.225 40 G HA3 -0.146 3.819 3.960 0.007 0.000 0.225 40 G C -0.790 174.287 174.900 0.294 0.000 1.345 40 G CA -0.886 44.338 45.100 0.208 0.000 0.871 40 G HN 0.689 nan 8.290 nan 0.000 0.540 41 R N -0.106 120.500 120.500 0.177 0.000 2.582 41 R HA 0.536 4.880 4.340 0.007 0.000 0.271 41 R C 0.345 176.683 176.300 0.064 0.000 1.078 41 R CA 0.544 56.681 56.100 0.062 0.000 1.127 41 R CB 0.707 30.988 30.300 -0.031 0.000 1.038 41 R HN 0.766 nan 8.270 nan 0.000 0.500 42 W N 0.658 121.821 121.300 -0.228 0.000 3.075 42 W HA 0.487 5.152 4.660 0.009 0.000 0.334 42 W C -1.567 174.802 176.519 -0.250 0.000 1.243 42 W CA -1.147 55.934 57.345 -0.439 0.000 1.170 42 W CB 0.827 29.662 29.460 -1.042 0.000 1.452 42 W HN 0.514 nan 8.180 nan 0.000 0.572 43 K N 1.445 121.881 120.400 0.059 0.000 2.426 43 K HA 0.606 4.931 4.320 0.007 0.000 0.251 43 K C -2.867 173.897 176.600 0.274 0.000 0.941 43 K CA -1.916 54.380 56.287 0.014 0.000 0.808 43 K CB 2.757 35.229 32.500 -0.048 0.000 1.265 43 K HN 0.018 nan 8.250 nan 0.000 0.432 44 P HA 0.187 nan 4.420 nan 0.000 0.281 44 P C -0.487 176.891 177.300 0.130 0.000 1.252 44 P CA -0.264 62.989 63.100 0.254 0.000 0.778 44 P CB 0.655 32.499 31.700 0.240 0.000 0.895 45 I N -0.699 119.940 120.570 0.115 0.000 3.343 45 I HA 0.637 4.811 4.170 0.007 0.000 0.315 45 I C -0.988 175.193 176.117 0.107 0.000 1.153 45 I CA -1.728 59.629 61.300 0.094 0.000 0.952 45 I CB 2.294 40.346 38.000 0.087 0.000 1.287 45 I HN 0.012 nan 8.210 nan 0.000 0.472 46 M N 4.015 123.693 119.600 0.130 0.000 2.259 46 M HA 0.556 5.041 4.480 0.007 0.000 0.304 46 M C -0.746 175.720 176.300 0.276 0.000 1.019 46 M CA -0.450 54.971 55.300 0.201 0.000 0.922 46 M CB 1.723 34.432 32.600 0.182 0.000 1.600 46 M HN 0.648 nan 8.290 nan 0.000 0.433 47 I N -0.326 120.372 120.570 0.214 0.000 2.646 47 I HA 1.035 5.210 4.170 0.007 0.000 0.299 47 I C -0.126 175.833 176.117 -0.263 0.000 1.036 47 I CA -0.768 60.568 61.300 0.059 0.000 1.074 47 I CB 2.372 40.375 38.000 0.004 0.000 1.258 47 I HN 0.632 nan 8.210 nan 0.000 0.430 48 G N 1.995 110.360 108.800 -0.724 0.000 2.481 48 G HA2 0.805 4.769 3.960 0.007 0.000 0.315 48 G HA3 0.805 4.769 3.960 0.007 0.000 0.315 48 G C -0.732 173.817 174.900 -0.585 0.000 1.231 48 G CA -0.520 43.802 45.100 -1.298 0.000 0.968 48 G HN 1.144 nan 8.290 nan 0.000 0.482 49 G N -0.606 107.936 108.800 -0.431 0.000 2.677 49 G HA2 0.453 4.417 3.960 0.007 0.000 0.283 49 G HA3 0.453 4.417 3.960 0.007 0.000 0.283 49 G C -1.202 173.600 174.900 -0.163 0.000 1.221 49 G CA -0.815 44.148 45.100 -0.229 0.000 0.851 49 G HN 0.628 nan 8.290 nan 0.000 0.504 50 I N 1.719 122.227 120.570 -0.104 0.000 2.710 50 I HA 0.361 4.535 4.170 0.007 0.000 0.286 50 I C 1.556 177.637 176.117 -0.060 0.000 1.181 50 I CA 2.102 63.362 61.300 -0.068 0.000 1.430 50 I CB 0.855 38.824 38.000 -0.051 0.000 1.367 50 I HN 1.494 nan 8.210 nan 0.000 0.577 51 G N 3.261 112.040 108.800 -0.035 0.000 2.179 51 G HA2 0.088 4.052 3.960 0.007 0.000 0.260 51 G HA3 0.088 4.052 3.960 0.007 0.000 0.260 51 G C 0.707 175.608 174.900 0.002 0.000 0.977 51 G CA 0.044 45.136 45.100 -0.015 0.000 0.641 51 G HN 1.694 nan 8.290 nan 0.000 0.533 52 G N -1.361 107.427 108.800 -0.019 0.000 2.445 52 G HA2 0.252 4.216 3.960 0.007 0.000 0.212 52 G HA3 0.252 4.216 3.960 0.007 0.000 0.212 52 G C -0.317 174.548 174.900 -0.059 0.000 1.217 52 G CA -0.086 45.047 45.100 0.055 0.000 1.002 52 G HN 1.182 nan 8.290 nan 0.000 0.574 53 F N 0.990 120.942 119.950 0.003 0.000 2.470 53 F HA 0.809 5.339 4.527 0.005 0.000 0.329 53 F C 0.981 176.785 175.800 0.007 0.000 1.072 53 F CA -0.285 57.719 58.000 0.006 0.000 0.989 53 F CB 1.784 40.789 39.000 0.008 0.000 1.193 53 F HN 0.663 nan 8.300 nan 0.000 0.481 54 I N -0.449 120.223 120.570 0.170 0.000 2.769 54 I HA 0.531 4.705 4.170 0.007 0.000 0.298 54 I C -1.137 175.049 176.117 0.116 0.000 1.128 54 I CA -1.085 60.278 61.300 0.106 0.000 1.031 54 I CB 2.209 40.235 38.000 0.044 0.000 1.235 54 I HN 0.463 nan 8.210 nan 0.000 0.423 55 K N 4.944 125.397 120.400 0.088 0.000 2.172 55 K HA 0.717 5.041 4.320 0.007 0.000 0.276 55 K C -0.990 175.644 176.600 0.056 0.000 1.013 55 K CA -0.508 55.828 56.287 0.082 0.000 0.913 55 K CB 1.669 34.212 32.500 0.072 0.000 1.055 55 K HN 0.739 nan 8.250 nan 0.000 0.461 56 V N 0.683 120.633 119.914 0.060 0.000 3.078 56 V HA 0.599 4.723 4.120 0.007 0.000 0.311 56 V C -1.071 175.042 176.094 0.031 0.000 1.138 56 V CA -1.286 61.038 62.300 0.039 0.000 1.007 56 V CB 1.764 33.621 31.823 0.057 0.000 1.045 56 V HN 0.794 nan 8.190 nan 0.000 0.432 57 R N 1.839 122.320 120.500 -0.032 0.000 2.229 57 R HA 0.454 4.798 4.340 0.007 0.000 0.328 57 R C -0.536 175.753 176.300 -0.017 0.000 1.009 57 R CA -0.418 55.617 56.100 -0.109 0.000 0.864 57 R CB 1.683 31.633 30.300 -0.582 0.000 1.085 57 R HN 0.894 nan 8.270 nan 0.000 0.453 58 Q N 3.576 123.389 119.800 0.022 0.000 2.322 58 Q HA 0.163 4.507 4.340 0.007 0.000 0.256 58 Q C -1.393 174.590 176.000 -0.028 0.000 0.960 58 Q CA -0.311 55.525 55.803 0.055 0.000 0.934 58 Q CB 0.592 29.374 28.738 0.073 0.000 1.200 58 Q HN 0.490 nan 8.270 nan 0.000 0.435 59 Y N 2.521 122.892 120.300 0.118 0.000 2.341 59 Y HA 0.322 4.870 4.550 -0.003 0.000 0.337 59 Y C -0.073 175.868 175.900 0.067 0.000 1.014 59 Y CA -0.763 57.402 58.100 0.108 0.000 1.111 59 Y CB 1.432 39.931 38.460 0.065 0.000 1.194 59 Y HN 0.571 nan 8.280 nan 0.000 0.462 60 D N 2.234 122.756 120.400 0.203 0.000 2.326 60 D HA 0.194 4.838 4.640 0.007 0.000 0.251 60 D C -0.491 175.871 176.300 0.103 0.000 1.023 60 D CA -0.472 53.602 54.000 0.124 0.000 0.966 60 D CB 1.353 42.202 40.800 0.082 0.000 1.156 60 D HN 0.598 nan 8.370 nan 0.000 0.494 61 Q N -0.054 119.787 119.800 0.069 0.000 2.452 61 Q HA -0.160 4.184 4.340 0.007 0.000 0.318 61 Q C -0.522 175.500 176.000 0.035 0.000 1.386 61 Q CA 0.382 56.213 55.803 0.046 0.000 0.872 61 Q CB -1.066 27.697 28.738 0.042 0.000 1.151 61 Q HN 0.369 nan 8.270 nan 0.000 0.417 62 I N 1.305 121.891 120.570 0.026 0.000 2.331 62 I HA 0.241 4.415 4.170 0.007 0.000 0.292 62 I C 0.423 176.523 176.117 -0.027 0.000 0.998 62 I CA -0.922 60.369 61.300 -0.014 0.000 1.267 62 I CB 1.037 39.012 38.000 -0.043 0.000 1.386 62 I HN 0.245 nan 8.210 nan 0.000 0.476 63 L N 8.195 129.395 121.223 -0.038 0.000 2.367 63 L HA 0.456 4.801 4.340 0.007 0.000 0.275 63 L C -0.505 176.334 176.870 -0.052 0.000 1.129 63 L CA 0.548 55.369 54.840 -0.032 0.000 0.839 63 L CB 0.597 42.640 42.059 -0.026 0.000 1.133 63 L HN 0.540 nan 8.230 nan 0.000 0.453 64 I N 3.718 124.271 120.570 -0.027 0.000 2.934 64 I HA 0.494 4.668 4.170 0.007 0.000 0.306 64 I C -1.193 174.930 176.117 0.010 0.000 1.110 64 I CA -0.529 60.757 61.300 -0.023 0.000 1.019 64 I CB 1.992 39.986 38.000 -0.009 0.000 1.227 64 I HN 0.780 nan 8.210 nan 0.000 0.434 65 E N 6.423 126.636 120.200 0.021 0.000 2.260 65 E HA 0.493 4.847 4.350 0.007 0.000 0.266 65 E C -1.844 174.795 176.600 0.065 0.000 0.887 65 E CA -0.545 55.882 56.400 0.045 0.000 0.777 65 E CB 1.696 31.412 29.700 0.027 0.000 1.205 65 E HN 0.494 nan 8.360 nan 0.000 0.414 66 I N 4.156 124.782 120.570 0.094 0.000 2.410 66 I HA 0.224 4.398 4.170 0.007 0.000 0.286 66 I C -0.147 176.057 176.117 0.144 0.000 1.009 66 I CA -0.771 60.587 61.300 0.097 0.000 1.111 66 I CB 1.435 39.479 38.000 0.074 0.000 1.262 66 I HN 0.744 nan 8.210 nan 0.000 0.443 67 C N 5.230 124.600 119.300 0.117 0.000 4.028 67 C HA -0.144 4.320 4.460 0.007 0.000 0.300 67 C C 1.632 176.730 174.990 0.180 0.000 1.399 67 C CA 0.570 59.672 59.018 0.139 0.000 2.051 67 C CB -2.677 25.147 27.740 0.140 0.000 1.318 67 C HN 1.336 nan 8.230 nan 0.000 0.696 68 G N -1.280 107.572 108.800 0.086 0.000 2.225 68 G HA2 -0.251 3.713 3.960 0.007 0.000 0.254 68 G HA3 -0.251 3.713 3.960 0.007 0.000 0.254 68 G C -0.303 174.534 174.900 -0.106 0.000 0.988 68 G CA 0.624 45.709 45.100 -0.026 0.000 0.625 68 G HN 0.900 nan 8.290 nan 0.000 0.527 69 H N 0.932 120.009 119.070 0.012 0.000 2.604 69 H HA 0.545 5.104 4.556 0.006 0.000 0.306 69 H C 0.508 175.843 175.328 0.011 0.000 1.075 69 H CA 0.264 56.319 56.048 0.012 0.000 1.357 69 H CB 1.209 30.979 29.762 0.014 0.000 1.426 69 H HN 0.489 nan 8.280 nan 0.000 0.470 70 K N 2.576 123.027 120.400 0.083 0.000 2.174 70 K HA 0.727 5.051 4.320 0.007 0.000 0.275 70 K C -0.906 175.731 176.600 0.061 0.000 1.015 70 K CA -0.607 55.712 56.287 0.053 0.000 0.933 70 K CB 0.836 33.348 32.500 0.020 0.000 1.025 70 K HN 0.659 nan 8.250 nan 0.000 0.463 71 A N 3.815 126.662 122.820 0.045 0.000 2.602 71 A HA 0.683 5.007 4.320 0.007 0.000 0.290 71 A C -1.697 175.901 177.584 0.024 0.000 1.114 71 A CA -0.952 51.108 52.037 0.038 0.000 0.683 71 A CB 1.178 20.205 19.000 0.045 0.000 1.281 71 A HN 0.811 nan 8.150 nan 0.000 0.416 72 I N -0.457 120.127 120.570 0.024 0.000 2.686 72 I HA 0.752 4.926 4.170 0.007 0.000 0.295 72 I C 0.032 176.164 176.117 0.026 0.000 1.114 72 I CA 0.269 61.580 61.300 0.019 0.000 1.038 72 I CB 2.243 40.253 38.000 0.017 0.000 1.238 72 I HN 1.367 nan 8.210 nan 0.000 0.420 73 G N 3.258 112.075 108.800 0.028 0.000 2.340 73 G HA2 0.244 4.208 3.960 0.007 0.000 0.299 73 G HA3 0.244 4.208 3.960 0.007 0.000 0.299 73 G C -1.392 173.538 174.900 0.050 0.000 1.291 73 G CA -0.596 44.527 45.100 0.039 0.000 0.841 73 G HN 0.458 nan 8.290 nan 0.000 0.500 74 T N 0.315 114.906 114.554 0.062 0.000 2.851 74 T HA 0.499 4.853 4.350 0.007 0.000 0.298 74 T C -0.140 174.617 174.700 0.095 0.000 0.977 74 T CA 0.098 62.249 62.100 0.085 0.000 1.126 74 T CB 1.172 70.088 68.868 0.080 0.000 0.916 74 T HN 0.595 nan 8.240 nan 0.000 0.529 75 V N 5.385 125.370 119.914 0.119 0.000 2.531 75 V HA 0.432 4.556 4.120 0.007 0.000 0.301 75 V C -0.098 176.114 176.094 0.198 0.000 1.034 75 V CA -0.885 61.490 62.300 0.126 0.000 0.865 75 V CB 1.548 33.372 31.823 0.003 0.000 0.995 75 V HN 0.708 nan 8.190 nan 0.000 0.424 76 L N 4.799 126.139 121.223 0.194 0.000 2.360 76 L HA 0.769 5.113 4.340 0.007 0.000 0.271 76 L C -0.650 176.339 176.870 0.200 0.000 1.057 76 L CA -0.843 54.111 54.840 0.190 0.000 0.803 76 L CB 1.742 43.879 42.059 0.130 0.000 1.207 76 L HN 0.324 nan 8.230 nan 0.000 0.445 77 V N 0.907 120.923 119.914 0.170 0.000 2.623 77 V HA 0.932 5.056 4.120 0.007 0.000 0.304 77 V C 0.197 176.322 176.094 0.053 0.000 1.054 77 V CA -0.205 62.171 62.300 0.126 0.000 0.882 77 V CB 1.397 33.298 31.823 0.130 0.000 1.002 77 V HN 1.052 nan 8.190 nan 0.000 0.424 78 G N 5.089 113.914 108.800 0.041 0.000 2.336 78 G HA2 0.392 4.356 3.960 0.007 0.000 0.286 78 G HA3 0.392 4.356 3.960 0.007 0.000 0.286 78 G C -3.117 171.790 174.900 0.012 0.000 1.269 78 G CA -0.362 44.746 45.100 0.014 0.000 0.873 78 G HN 0.400 nan 8.290 nan 0.000 0.494 79 P HA 0.210 nan 4.420 nan 0.000 0.226 79 P C 0.406 177.701 177.300 -0.007 0.000 1.758 79 P CA 0.206 63.307 63.100 0.001 0.000 0.896 79 P CB -0.143 31.560 31.700 0.005 0.000 1.784 80 T N 1.905 116.451 114.554 -0.014 0.000 2.918 80 T HA 0.168 4.522 4.350 0.007 0.000 0.302 80 T C -0.977 173.698 174.700 -0.040 0.000 1.045 80 T CA -1.543 60.536 62.100 -0.033 0.000 1.114 80 T CB 0.354 69.192 68.868 -0.049 0.000 0.965 80 T HN 0.057 nan 8.240 nan 0.000 0.540 81 P HA 0.109 nan 4.420 nan 0.000 0.225 81 P C 0.257 177.524 177.300 -0.055 0.000 1.148 81 P CA 0.791 63.866 63.100 -0.042 0.000 0.779 81 P CB -0.268 31.409 31.700 -0.040 0.000 0.780 82 L N -4.943 116.232 121.223 -0.080 0.000 2.869 82 L HA 0.525 4.869 4.340 0.007 0.000 0.265 82 L C -1.507 175.249 176.870 -0.190 0.000 1.011 82 L CA -1.201 53.572 54.840 -0.111 0.000 0.913 82 L CB 1.158 43.159 42.059 -0.097 0.000 1.490 82 L HN -0.407 nan 8.230 nan 0.000 0.410 83 N N 1.145 119.671 118.700 -0.292 0.000 2.483 83 N HA 0.438 5.182 4.740 0.007 0.000 0.264 83 N C -0.842 174.370 175.510 -0.497 0.000 1.197 83 N CA -0.092 52.587 53.050 -0.617 0.000 0.927 83 N CB 1.895 39.796 38.487 -0.976 0.000 1.065 83 N HN 0.462 nan 8.380 nan 0.000 0.461 84 V N 3.333 122.956 119.914 -0.485 0.000 2.577 84 V HA 0.329 4.453 4.120 0.007 0.000 0.303 84 V C -0.145 175.842 176.094 -0.179 0.000 1.042 84 V CA -0.849 61.300 62.300 -0.252 0.000 0.872 84 V CB 2.074 33.807 31.823 -0.150 0.000 0.998 84 V HN 0.432 nan 8.190 nan 0.000 0.423 85 I N 4.373 124.891 120.570 -0.088 0.000 2.312 85 I HA 0.469 4.644 4.170 0.007 0.000 0.291 85 I C 0.941 177.062 176.117 0.006 0.000 1.031 85 I CA 0.340 61.649 61.300 0.015 0.000 1.293 85 I CB 0.899 38.924 38.000 0.042 0.000 1.403 85 I HN 0.703 nan 8.210 nan 0.000 0.484 86 G N 5.687 114.503 108.800 0.026 0.000 2.531 86 G HA2 0.388 4.353 3.960 0.007 0.000 0.313 86 G HA3 0.388 4.353 3.960 0.007 0.000 0.313 86 G C 0.895 175.806 174.900 0.018 0.000 1.238 86 G CA -0.568 44.540 45.100 0.013 0.000 0.994 86 G HN 0.596 nan 8.290 nan 0.000 0.493 87 R N 0.198 120.704 120.500 0.011 0.000 2.127 87 R HA -0.156 4.188 4.340 0.007 0.000 0.238 87 R C 2.355 178.667 176.300 0.019 0.000 1.134 87 R CA 1.499 57.605 56.100 0.011 0.000 0.975 87 R CB -0.259 30.046 30.300 0.007 0.000 0.865 87 R HN 0.717 nan 8.270 nan 0.000 0.447 88 N N 1.283 119.999 118.700 0.027 0.000 2.258 88 N HA -0.208 4.536 4.740 0.007 0.000 0.187 88 N C 1.458 176.989 175.510 0.034 0.000 1.012 88 N CA 1.503 54.572 53.050 0.032 0.000 0.870 88 N CB -0.154 38.357 38.487 0.040 0.000 0.977 88 N HN 0.335 nan 8.380 nan 0.000 0.434 89 L N -0.392 120.854 121.223 0.038 0.000 2.500 89 L HA 0.231 4.575 4.340 0.007 0.000 0.219 89 L C 2.390 179.276 176.870 0.026 0.000 1.057 89 L CA -0.043 54.821 54.840 0.040 0.000 0.854 89 L CB -0.047 42.048 42.059 0.061 0.000 1.078 89 L HN -0.027 nan 8.230 nan 0.000 0.480 90 L N 0.176 121.410 121.223 0.017 0.000 2.079 90 L HA -0.217 4.127 4.340 0.007 0.000 0.210 90 L C 2.775 179.641 176.870 -0.007 0.000 1.081 90 L CA 2.010 56.849 54.840 -0.001 0.000 0.752 90 L CB -1.109 40.947 42.059 -0.005 0.000 0.896 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.352 111.203 114.554 0.003 0.000 2.720 91 T HA -0.224 4.131 4.350 0.007 0.000 0.268 91 T C 1.829 176.532 174.700 0.006 0.000 1.037 91 T CA 0.961 63.063 62.100 0.003 0.000 1.144 91 T CB -0.263 68.611 68.868 0.010 0.000 0.864 91 T HN 0.275 nan 8.240 nan 0.000 0.444 92 Q N 1.362 121.170 119.800 0.014 0.000 2.172 92 Q HA 0.125 4.469 4.340 0.007 0.000 0.200 92 Q C 2.510 178.528 176.000 0.030 0.000 0.964 92 Q CA 1.131 56.949 55.803 0.024 0.000 0.855 92 Q CB -0.473 28.284 28.738 0.031 0.000 0.918 92 Q HN 0.899 nan 8.270 nan 0.000 0.444 93 I N -3.431 117.142 120.570 0.006 0.000 3.684 93 I HA 0.300 4.474 4.170 0.007 0.000 0.304 93 I C 0.849 176.903 176.117 -0.104 0.000 1.278 93 I CA 0.697 61.975 61.300 -0.037 0.000 1.272 93 I CB -0.301 37.642 38.000 -0.096 0.000 1.029 93 I HN 0.137 nan 8.210 nan 0.000 0.458 94 G N 1.313 110.086 108.800 -0.044 0.000 2.160 94 G HA2 -0.303 3.661 3.960 0.007 0.000 0.244 94 G HA3 -0.303 3.661 3.960 0.007 0.000 0.244 94 G C 0.227 175.090 174.900 -0.062 0.000 1.022 94 G CA 0.062 45.138 45.100 -0.039 0.000 0.741 94 G HN 0.583 nan 8.290 nan 0.000 0.508 95 C N 2.200 121.460 119.300 -0.066 0.000 2.576 95 C HA 0.725 5.189 4.460 0.007 0.000 0.401 95 C C 1.300 176.274 174.990 -0.027 0.000 1.314 95 C CA 0.733 59.717 59.018 -0.057 0.000 1.855 95 C CB -0.805 26.903 27.740 -0.054 0.000 2.537 95 C HN 0.990 nan 8.230 nan 0.000 0.578 96 T N 4.569 119.111 114.554 -0.020 0.000 2.930 96 T HA 0.620 4.975 4.350 0.007 0.000 0.290 96 T C -0.717 173.989 174.700 0.011 0.000 1.052 96 T CA -0.839 61.259 62.100 -0.002 0.000 1.017 96 T CB 1.045 69.911 68.868 -0.002 0.000 1.137 96 T HN 0.566 nan 8.240 nan 0.000 0.511 97 L N 2.015 123.259 121.223 0.036 0.000 2.289 97 L HA 0.543 4.887 4.340 0.007 0.000 0.285 97 L C -0.468 176.472 176.870 0.115 0.000 1.049 97 L CA -0.735 54.151 54.840 0.076 0.000 0.804 97 L CB 0.935 43.056 42.059 0.104 0.000 1.195 97 L HN 0.733 nan 8.230 nan 0.000 0.428 98 N N 3.332 122.112 118.700 0.134 0.000 2.249 98 N HA 0.766 5.510 4.740 0.007 0.000 0.296 98 N C -1.142 174.509 175.510 0.234 0.000 1.051 98 N CA -0.472 52.643 53.050 0.108 0.000 0.815 98 N CB 2.127 40.629 38.487 0.025 0.000 1.487 98 N HN 0.395 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.531 4.527 0.006 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.051 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574