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 1d4l_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.303 177.300 0.004 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.718 31.700 0.031 0.000 0.726 2 Q N 0.983 120.793 119.800 0.018 0.000 2.314 2 Q HA 0.641 4.888 4.340 -0.157 0.000 0.259 2 Q C -0.997 175.021 176.000 0.029 0.000 0.951 2 Q CA -0.608 55.207 55.803 0.021 0.000 0.909 2 Q CB 0.844 29.599 28.738 0.030 0.000 1.236 2 Q HN 0.383 nan 8.270 nan 0.000 0.444 3 I N 3.848 124.431 120.570 0.022 0.000 2.378 3 I HA 0.291 4.367 4.170 -0.157 0.000 0.291 3 I C 0.332 176.466 176.117 0.030 0.000 0.992 3 I CA -0.731 60.587 61.300 0.028 0.000 1.154 3 I CB 1.902 39.908 38.000 0.011 0.000 1.315 3 I HN 0.679 nan 8.210 nan 0.000 0.448 4 T N 3.544 118.137 114.554 0.064 0.000 2.847 4 T HA 0.511 4.767 4.350 -0.157 0.000 0.279 4 T C 0.419 175.099 174.700 -0.034 0.000 0.984 4 T CA -0.701 61.430 62.100 0.053 0.000 0.988 4 T CB 1.414 70.435 68.868 0.255 0.000 1.040 4 T HN 0.460 nan 8.240 nan 0.000 0.528 5 L N -0.063 121.013 121.223 -0.244 0.000 2.872 5 L HA 0.322 4.568 4.340 -0.157 0.000 0.245 5 L C 0.914 177.601 176.870 -0.305 0.000 1.211 5 L CA -0.551 54.135 54.840 -0.258 0.000 1.013 5 L CB -0.324 41.572 42.059 -0.272 0.000 1.326 5 L HN 0.757 nan 8.230 nan 0.000 0.525 6 W N 1.029 122.323 121.300 -0.009 0.000 2.425 6 W HA -0.019 4.548 4.660 -0.155 0.000 0.277 6 W C 0.904 177.417 176.519 -0.010 0.000 1.231 6 W CA 0.220 57.559 57.345 -0.010 0.000 1.248 6 W CB 0.019 29.475 29.460 -0.007 0.000 1.117 6 W HN 0.004 nan 8.180 nan 0.000 0.568 7 K N -0.219 120.273 120.400 0.154 0.000 2.350 7 K HA 0.477 4.703 4.320 -0.157 0.000 0.241 7 K C -0.273 176.347 176.600 0.033 0.000 0.994 7 K CA -1.220 55.121 56.287 0.089 0.000 0.839 7 K CB 1.575 34.131 32.500 0.093 0.000 1.244 7 K HN -0.347 nan 8.250 nan 0.000 0.443 8 R N 2.137 122.648 120.500 0.018 0.000 2.570 8 R HA 0.044 4.290 4.340 -0.157 0.000 0.277 8 R C -1.907 174.394 176.300 0.002 0.000 1.039 8 R CA -1.088 55.011 56.100 -0.001 0.000 1.065 8 R CB 0.117 30.415 30.300 -0.002 0.000 0.964 8 R HN 0.357 nan 8.270 nan 0.000 0.428 9 P HA 0.045 nan 4.420 nan 0.000 0.237 9 P C -0.765 176.533 177.300 -0.003 0.000 1.788 9 P CA 0.236 63.332 63.100 -0.005 0.000 1.061 9 P CB 0.078 31.767 31.700 -0.017 0.000 1.967 10 L N 2.771 123.995 121.223 0.003 0.000 2.305 10 L HA 0.450 4.696 4.340 -0.157 0.000 0.281 10 L C 0.783 177.657 176.870 0.006 0.000 1.085 10 L CA -0.697 54.144 54.840 0.003 0.000 0.813 10 L CB 1.554 43.616 42.059 0.004 0.000 1.157 10 L HN 0.111 nan 8.230 nan 0.000 0.436 11 V N -0.595 119.322 119.914 0.005 0.000 3.078 11 V HA 0.573 4.599 4.120 -0.157 0.000 0.311 11 V C -0.161 175.939 176.094 0.009 0.000 1.138 11 V CA -0.656 61.649 62.300 0.010 0.000 1.007 11 V CB 1.906 33.736 31.823 0.012 0.000 1.045 11 V HN 0.619 nan 8.190 nan 0.000 0.432 12 T N 4.615 119.176 114.554 0.013 0.000 2.832 12 T HA 0.676 4.932 4.350 -0.157 0.000 0.296 12 T C 0.017 174.724 174.700 0.012 0.000 0.968 12 T CA 0.199 62.305 62.100 0.010 0.000 1.107 12 T CB 0.446 69.320 68.868 0.010 0.000 0.916 12 T HN 0.968 nan 8.240 nan 0.000 0.517 13 I N 0.175 120.748 120.570 0.006 0.000 2.957 13 I HA 0.826 4.902 4.170 -0.157 0.000 0.310 13 I C -0.510 175.608 176.117 0.001 0.000 1.063 13 I CA -1.619 59.685 61.300 0.007 0.000 1.033 13 I CB 2.249 40.251 38.000 0.003 0.000 1.230 13 I HN 0.381 nan 8.210 nan 0.000 0.447 14 R N 4.163 124.663 120.500 0.001 0.000 2.409 14 R HA 0.737 4.983 4.340 -0.157 0.000 0.313 14 R C -1.774 174.519 176.300 -0.012 0.000 0.953 14 R CA -0.541 55.556 56.100 -0.006 0.000 0.849 14 R CB 1.533 31.831 30.300 -0.004 0.000 1.171 14 R HN 0.890 nan 8.270 nan 0.000 0.458 15 I N 3.410 123.967 120.570 -0.022 0.000 2.569 15 I HA 0.440 4.516 4.170 -0.157 0.000 0.290 15 I C 0.451 176.541 176.117 -0.045 0.000 1.088 15 I CA -0.042 61.238 61.300 -0.034 0.000 1.047 15 I CB 1.960 39.934 38.000 -0.042 0.000 1.237 15 I HN 0.885 nan 8.210 nan 0.000 0.421 16 G N 4.627 113.399 108.800 -0.048 0.000 2.258 16 G HA2 -0.169 3.697 3.960 -0.157 0.000 0.274 16 G HA3 -0.169 3.697 3.960 -0.157 0.000 0.274 16 G C 1.043 175.922 174.900 -0.034 0.000 1.021 16 G CA 0.544 45.614 45.100 -0.051 0.000 0.798 16 G HN 2.052 nan 8.290 nan 0.000 0.507 17 G N -2.102 106.683 108.800 -0.025 0.000 2.205 17 G HA2 -0.281 3.585 3.960 -0.157 0.000 0.261 17 G HA3 -0.281 3.585 3.960 -0.157 0.000 0.261 17 G C 0.283 175.172 174.900 -0.018 0.000 0.980 17 G CA 1.106 46.195 45.100 -0.018 0.000 0.632 17 G HN 1.065 nan 8.290 nan 0.000 0.533 18 Q N -0.266 119.520 119.800 -0.024 0.000 2.235 18 Q HA 0.686 4.932 4.340 -0.157 0.000 0.256 18 Q C 0.142 176.130 176.000 -0.019 0.000 0.951 18 Q CA -0.660 55.129 55.803 -0.022 0.000 0.890 18 Q CB 1.406 30.127 28.738 -0.029 0.000 1.279 18 Q HN 0.373 nan 8.270 nan 0.000 0.444 19 L N 2.357 123.571 121.223 -0.014 0.000 2.334 19 L HA 0.536 4.782 4.340 -0.157 0.000 0.277 19 L C -0.095 176.767 176.870 -0.012 0.000 1.075 19 L CA -0.192 54.641 54.840 -0.011 0.000 0.804 19 L CB 0.910 42.965 42.059 -0.007 0.000 1.174 19 L HN 0.455 nan 8.230 nan 0.000 0.438 20 K N 1.663 122.057 120.400 -0.010 0.000 2.555 20 K HA 0.403 4.629 4.320 -0.157 0.000 0.279 20 K C -1.484 175.112 176.600 -0.007 0.000 0.986 20 K CA -1.009 55.271 56.287 -0.011 0.000 0.880 20 K CB 2.488 34.977 32.500 -0.017 0.000 1.474 20 K HN 0.373 nan 8.250 nan 0.000 0.433 21 E N 0.756 120.952 120.200 -0.007 0.000 2.191 21 E HA 0.612 4.868 4.350 -0.157 0.000 0.278 21 E C -1.099 175.497 176.600 -0.007 0.000 0.972 21 E CA -0.576 55.822 56.400 -0.004 0.000 0.804 21 E CB 2.016 31.714 29.700 -0.003 0.000 1.110 21 E HN 0.652 nan 8.360 nan 0.000 0.394 22 A N 2.433 125.250 122.820 -0.005 0.000 2.539 22 A HA 0.532 4.758 4.320 -0.157 0.000 0.296 22 A C -1.460 176.120 177.584 -0.007 0.000 1.073 22 A CA -0.727 51.305 52.037 -0.008 0.000 0.700 22 A CB 1.245 20.241 19.000 -0.007 0.000 1.296 22 A HN 0.430 nan 8.150 nan 0.000 0.405 23 L N 1.902 123.118 121.223 -0.011 0.000 2.276 23 L HA 0.535 4.781 4.340 -0.157 0.000 0.286 23 L C -0.691 176.170 176.870 -0.015 0.000 1.061 23 L CA -0.226 54.606 54.840 -0.013 0.000 0.807 23 L CB 0.638 42.687 42.059 -0.016 0.000 1.177 23 L HN 0.586 nan 8.230 nan 0.000 0.429 24 L N 5.105 126.318 121.223 -0.016 0.000 2.385 24 L HA 0.249 4.495 4.340 -0.157 0.000 0.281 24 L C -0.400 176.456 176.870 -0.023 0.000 1.106 24 L CA -0.010 54.818 54.840 -0.019 0.000 0.856 24 L CB 0.194 42.241 42.059 -0.021 0.000 1.186 24 L HN 0.593 nan 8.230 nan 0.000 0.453 25 D N 1.968 122.355 120.400 -0.022 0.000 2.461 25 D HA 0.101 4.647 4.640 -0.157 0.000 0.240 25 D C 1.207 177.493 176.300 -0.024 0.000 1.094 25 D CA -0.407 53.578 54.000 -0.025 0.000 0.868 25 D CB 1.459 42.244 40.800 -0.026 0.000 1.062 25 D HN 0.569 nan 8.370 nan 0.000 0.530 26 T N -0.177 114.363 114.554 -0.025 0.000 3.007 26 T HA 0.015 4.271 4.350 -0.157 0.000 0.270 26 T C 1.641 176.329 174.700 -0.021 0.000 1.107 26 T CA 0.686 62.774 62.100 -0.020 0.000 1.118 26 T CB 0.047 68.904 68.868 -0.017 0.000 0.889 26 T HN 0.297 nan 8.240 nan 0.000 0.506 27 G N 0.499 109.283 108.800 -0.027 0.000 2.985 27 G HA2 0.523 4.389 3.960 -0.157 0.000 0.209 27 G HA3 0.523 4.389 3.960 -0.157 0.000 0.209 27 G C 0.369 175.252 174.900 -0.029 0.000 1.165 27 G CA 0.003 45.086 45.100 -0.029 0.000 0.776 27 G HN 0.813 nan 8.290 nan 0.000 0.541 28 A N 0.249 123.054 122.820 -0.026 0.000 2.288 28 A HA 0.555 4.781 4.320 -0.157 0.000 0.320 28 A C 0.573 178.146 177.584 -0.017 0.000 1.217 28 A CA -0.498 51.523 52.037 -0.026 0.000 0.840 28 A CB 1.020 20.005 19.000 -0.025 0.000 1.179 28 A HN 0.024 nan 8.150 nan 0.000 0.504 29 D N 0.825 121.215 120.400 -0.016 0.000 2.144 29 D HA -0.032 4.514 4.640 -0.157 0.000 0.200 29 D C 0.082 176.382 176.300 -0.000 0.000 0.978 29 D CA 1.552 55.548 54.000 -0.006 0.000 0.833 29 D CB 0.279 41.078 40.800 -0.002 0.000 0.961 29 D HN 0.639 nan 8.370 nan 0.000 0.470 30 D N -0.739 119.660 120.400 -0.002 0.000 2.467 30 D HA 0.263 4.809 4.640 -0.157 0.000 0.245 30 D C -0.404 175.897 176.300 0.003 0.000 1.038 30 D CA -0.336 53.667 54.000 0.006 0.000 1.038 30 D CB 1.570 42.378 40.800 0.012 0.000 1.278 30 D HN -0.266 nan 8.370 nan 0.000 0.564 31 T N 0.634 115.194 114.554 0.011 0.000 2.749 31 T HA 0.436 4.692 4.350 -0.157 0.000 0.287 31 T C -0.246 174.461 174.700 0.012 0.000 0.970 31 T CA -0.473 61.633 62.100 0.009 0.000 0.980 31 T CB 0.799 69.676 68.868 0.014 0.000 0.924 31 T HN 0.039 nan 8.240 nan 0.000 0.456 32 V N 5.616 125.531 119.914 0.002 0.000 2.483 32 V HA 0.507 4.533 4.120 -0.157 0.000 0.297 32 V C -0.512 175.578 176.094 -0.008 0.000 1.027 32 V CA -0.961 61.339 62.300 0.000 0.000 0.855 32 V CB 1.557 33.375 31.823 -0.009 0.000 0.995 32 V HN 0.709 nan 8.190 nan 0.000 0.424 33 I N 3.499 124.064 120.570 -0.008 0.000 2.562 33 I HA 0.413 4.489 4.170 -0.157 0.000 0.301 33 I C 0.715 176.816 176.117 -0.026 0.000 1.003 33 I CA -0.689 60.599 61.300 -0.020 0.000 1.127 33 I CB 2.059 40.042 38.000 -0.028 0.000 1.304 33 I HN 0.883 nan 8.210 nan 0.000 0.446 34 E N 4.365 124.548 120.200 -0.029 0.000 2.438 34 E HA 0.005 4.261 4.350 -0.157 0.000 0.261 34 E C -0.456 176.119 176.600 -0.041 0.000 1.103 34 E CA -0.487 55.894 56.400 -0.032 0.000 0.959 34 E CB 0.634 30.317 29.700 -0.028 0.000 0.958 34 E HN 0.311 nan 8.360 nan 0.000 0.447 35 E N 1.756 121.930 120.200 -0.044 0.000 2.558 35 E HA -0.010 4.246 4.350 -0.157 0.000 0.255 35 E C 0.058 176.626 176.600 -0.054 0.000 0.968 35 E CA 0.763 57.130 56.400 -0.055 0.000 0.939 35 E CB 0.192 29.860 29.700 -0.053 0.000 0.921 35 E HN 0.535 nan 8.360 nan 0.000 0.477 36 M N 1.583 121.142 119.600 -0.068 0.000 2.949 36 M HA 0.417 4.803 4.480 -0.157 0.000 0.270 36 M C -1.137 175.113 176.300 -0.084 0.000 1.221 36 M CA -0.998 54.261 55.300 -0.069 0.000 0.818 36 M CB 1.568 34.123 32.600 -0.075 0.000 1.635 36 M HN -0.106 nan 8.290 nan 0.000 0.492 37 N N 1.801 120.458 118.700 -0.072 0.000 2.414 37 N HA 0.590 5.236 4.740 -0.157 0.000 0.256 37 N C -1.673 173.763 175.510 -0.125 0.000 1.029 37 N CA -0.100 52.913 53.050 -0.062 0.000 0.948 37 N CB 1.402 39.877 38.487 -0.020 0.000 1.102 37 N HN 0.545 nan 8.380 nan 0.000 0.496 38 L N 3.956 125.050 121.223 -0.214 0.000 2.362 38 L HA 0.493 4.739 4.340 -0.157 0.000 0.275 38 L C -1.914 174.862 176.870 -0.158 0.000 0.998 38 L CA -1.751 52.875 54.840 -0.355 0.000 0.820 38 L CB 2.451 43.968 42.059 -0.904 0.000 1.270 38 L HN 0.257 nan 8.230 nan 0.000 0.415 39 P HA 0.322 nan 4.420 nan 0.000 0.272 39 P C -0.003 177.399 177.300 0.168 0.000 1.230 39 P CA 0.251 63.388 63.100 0.062 0.000 0.788 39 P CB 0.992 32.710 31.700 0.031 0.000 0.949 40 G N -1.310 107.612 108.800 0.204 0.000 2.712 40 G HA2 0.282 4.148 3.960 -0.157 0.000 0.683 40 G HA3 0.282 4.148 3.960 -0.157 0.000 0.683 40 G C -0.407 174.677 174.900 0.306 0.000 1.320 40 G CA -0.245 44.994 45.100 0.232 0.000 0.847 40 G HN 0.710 nan 8.290 nan 0.000 0.553 41 K N 0.042 120.538 120.400 0.160 0.000 2.168 41 K HA 0.737 4.963 4.320 -0.157 0.000 0.258 41 K C 0.423 177.001 176.600 -0.037 0.000 1.010 41 K CA 0.644 56.935 56.287 0.007 0.000 0.929 41 K CB 0.706 33.159 32.500 -0.079 0.000 0.998 41 K HN 1.920 nan 8.250 nan 0.000 0.479 42 W N -1.898 119.219 121.300 -0.306 0.000 3.127 42 W HA 0.714 5.273 4.660 -0.169 0.000 0.330 42 W C -0.497 175.852 176.519 -0.283 0.000 1.187 42 W CA -0.934 56.078 57.345 -0.555 0.000 1.198 42 W CB 0.421 29.205 29.460 -1.125 0.000 1.408 42 W HN 0.843 nan 8.180 nan 0.000 0.529 43 K N 2.181 122.626 120.400 0.075 0.000 2.207 43 K HA 0.732 4.958 4.320 -0.157 0.000 0.255 43 K C -3.086 173.679 176.600 0.275 0.000 0.941 43 K CA -1.696 54.614 56.287 0.038 0.000 0.825 43 K CB 1.067 33.565 32.500 -0.004 0.000 1.119 43 K HN 0.308 nan 8.250 nan 0.000 0.430 44 P HA 0.481 nan 4.420 nan 0.000 0.275 44 P C -0.495 176.892 177.300 0.144 0.000 1.227 44 P CA -0.155 63.123 63.100 0.296 0.000 0.781 44 P CB 1.191 33.041 31.700 0.249 0.000 0.906 45 K N 1.587 122.057 120.400 0.117 0.000 2.522 45 K HA 0.795 5.021 4.320 -0.157 0.000 0.275 45 K C -1.256 175.399 176.600 0.092 0.000 1.006 45 K CA -0.644 55.696 56.287 0.089 0.000 0.890 45 K CB 1.331 33.879 32.500 0.081 0.000 1.475 45 K HN 0.461 nan 8.250 nan 0.000 0.441 46 M N 1.724 121.392 119.600 0.113 0.000 2.395 46 M HA 0.686 5.072 4.480 -0.157 0.000 0.307 46 M C -0.561 175.890 176.300 0.252 0.000 1.091 46 M CA -0.985 54.422 55.300 0.179 0.000 0.919 46 M CB 1.652 34.357 32.600 0.176 0.000 1.662 46 M HN 0.748 nan 8.290 nan 0.000 0.440 47 I N -0.782 119.915 120.570 0.211 0.000 2.785 47 I HA 1.035 5.111 4.170 -0.157 0.000 0.302 47 I C -0.306 175.674 176.117 -0.227 0.000 1.069 47 I CA -0.802 60.540 61.300 0.070 0.000 1.045 47 I CB 2.149 40.149 38.000 -0.000 0.000 1.236 47 I HN 0.655 nan 8.210 nan 0.000 0.429 48 G N 1.550 109.984 108.800 -0.609 0.000 2.489 48 G HA2 0.804 4.670 3.960 -0.157 0.000 0.327 48 G HA3 0.804 4.670 3.960 -0.157 0.000 0.327 48 G C -0.641 173.958 174.900 -0.502 0.000 1.189 48 G CA -0.458 43.975 45.100 -1.111 0.000 0.962 48 G HN 1.119 nan 8.290 nan 0.000 0.486 49 G N -0.934 107.617 108.800 -0.414 0.000 2.896 49 G HA2 0.387 4.253 3.960 -0.157 0.000 0.247 49 G HA3 0.387 4.253 3.960 -0.157 0.000 0.247 49 G C 0.493 175.294 174.900 -0.165 0.000 1.187 49 G CA -0.072 44.897 45.100 -0.219 0.000 0.837 49 G HN 0.595 nan 8.290 nan 0.000 0.559 50 I N 0.719 121.226 120.570 -0.105 0.000 2.286 50 I HA 0.142 4.218 4.170 -0.157 0.000 0.245 50 I C 2.456 178.541 176.117 -0.055 0.000 1.104 50 I CA 2.163 63.422 61.300 -0.069 0.000 1.397 50 I CB 0.058 38.028 38.000 -0.050 0.000 1.072 50 I HN 0.482 nan 8.210 nan 0.000 0.417 51 G N -0.734 108.034 108.800 -0.053 0.000 3.042 51 G HA2 0.485 4.351 3.960 -0.157 0.000 0.212 51 G HA3 0.485 4.351 3.960 -0.157 0.000 0.212 51 G C 0.635 175.529 174.900 -0.011 0.000 1.166 51 G CA 0.485 45.569 45.100 -0.027 0.000 0.767 51 G HN 0.738 nan 8.290 nan 0.000 0.546 52 G N -0.894 107.879 108.800 -0.044 0.000 2.260 52 G HA2 0.203 4.069 3.960 -0.157 0.000 0.250 52 G HA3 0.203 4.069 3.960 -0.157 0.000 0.250 52 G C -1.371 173.471 174.900 -0.098 0.000 1.340 52 G CA -1.058 44.056 45.100 0.024 0.000 1.056 52 G HN 0.117 nan 8.290 nan 0.000 0.471 53 F N 1.017 120.966 119.950 -0.000 0.000 2.492 53 F HA 0.813 5.346 4.527 0.009 0.000 0.327 53 F C 0.917 176.716 175.800 -0.000 0.000 1.079 53 F CA -0.516 57.484 58.000 0.001 0.000 0.967 53 F CB 1.884 40.886 39.000 0.003 0.000 1.169 53 F HN 0.622 nan 8.300 nan 0.000 0.472 54 I N -0.955 119.703 120.570 0.148 0.000 2.892 54 I HA 0.618 4.694 4.170 -0.157 0.000 0.306 54 I C -1.347 174.830 176.117 0.100 0.000 1.078 54 I CA -1.186 60.167 61.300 0.089 0.000 1.032 54 I CB 2.313 40.329 38.000 0.027 0.000 1.229 54 I HN 0.385 nan 8.210 nan 0.000 0.435 55 K N 3.346 123.785 120.400 0.064 0.000 2.183 55 K HA 0.638 4.864 4.320 -0.157 0.000 0.274 55 K C -0.676 175.934 176.600 0.016 0.000 1.009 55 K CA -0.655 55.664 56.287 0.053 0.000 0.888 55 K CB 1.955 34.481 32.500 0.044 0.000 1.078 55 K HN 0.585 nan 8.250 nan 0.000 0.459 56 V N -0.007 119.917 119.914 0.017 0.000 3.141 56 V HA 0.596 4.622 4.120 -0.157 0.000 0.312 56 V C -0.783 175.277 176.094 -0.056 0.000 1.157 56 V CA -1.405 60.880 62.300 -0.025 0.000 1.041 56 V CB 1.909 33.734 31.823 0.004 0.000 1.071 56 V HN 0.641 nan 8.190 nan 0.000 0.441 57 R N 1.459 121.867 120.500 -0.154 0.000 2.294 57 R HA 0.489 4.735 4.340 -0.157 0.000 0.319 57 R C -0.454 175.804 176.300 -0.069 0.000 0.984 57 R CA -0.323 55.619 56.100 -0.263 0.000 0.861 57 R CB 1.486 31.288 30.300 -0.829 0.000 1.104 57 R HN 0.870 nan 8.270 nan 0.000 0.451 58 Q N 3.486 123.301 119.800 0.025 0.000 2.331 58 Q HA 0.192 4.438 4.340 -0.157 0.000 0.257 58 Q C -1.341 174.635 176.000 -0.039 0.000 0.957 58 Q CA -0.443 55.384 55.803 0.040 0.000 0.923 58 Q CB 0.699 29.476 28.738 0.066 0.000 1.212 58 Q HN 0.547 nan 8.270 nan 0.000 0.443 59 Y N 2.419 122.789 120.300 0.118 0.000 2.341 59 Y HA 0.300 4.757 4.550 -0.155 0.000 0.337 59 Y C -0.188 175.757 175.900 0.076 0.000 1.014 59 Y CA -0.706 57.464 58.100 0.116 0.000 1.111 59 Y CB 1.482 39.995 38.460 0.089 0.000 1.194 59 Y HN 0.584 nan 8.280 nan 0.000 0.462 60 D N 2.028 122.546 120.400 0.197 0.000 2.217 60 D HA 0.149 4.695 4.640 -0.157 0.000 0.248 60 D C -0.258 176.110 176.300 0.114 0.000 1.008 60 D CA -0.409 53.666 54.000 0.124 0.000 0.914 60 D CB 1.497 42.345 40.800 0.080 0.000 1.182 60 D HN 0.592 nan 8.370 nan 0.000 0.451 61 Q N 0.322 120.171 119.800 0.081 0.000 2.451 61 Q HA -0.177 4.070 4.340 -0.157 0.000 0.305 61 Q C -0.832 175.206 176.000 0.062 0.000 1.345 61 Q CA 0.306 56.147 55.803 0.063 0.000 0.854 61 Q CB -0.530 28.240 28.738 0.053 0.000 1.162 61 Q HN 0.368 nan 8.270 nan 0.000 0.440 62 I N 1.407 122.016 120.570 0.064 0.000 2.353 62 I HA 0.311 4.387 4.170 -0.157 0.000 0.293 62 I C -2.006 174.125 176.117 0.024 0.000 0.992 62 I CA -2.219 59.106 61.300 0.042 0.000 1.268 62 I CB 0.975 38.995 38.000 0.033 0.000 1.387 62 I HN 0.020 nan 8.210 nan 0.000 0.478 63 P HA 0.247 nan 4.420 nan 0.000 0.282 63 P C -0.852 176.451 177.300 0.005 0.000 1.262 63 P CA -0.124 62.983 63.100 0.012 0.000 0.773 63 P CB 0.925 32.630 31.700 0.009 0.000 0.879 64 V N 3.136 123.056 119.914 0.011 0.000 2.638 64 V HA 0.342 4.368 4.120 -0.157 0.000 0.306 64 V C -0.095 176.011 176.094 0.019 0.000 1.052 64 V CA -0.615 61.690 62.300 0.009 0.000 0.885 64 V CB 2.099 33.928 31.823 0.009 0.000 0.999 64 V HN 0.454 nan 8.190 nan 0.000 0.424 65 E N 4.083 124.293 120.200 0.017 0.000 2.113 65 E HA 0.644 4.900 4.350 -0.157 0.000 0.273 65 E C -1.092 175.532 176.600 0.039 0.000 0.924 65 E CA -0.351 56.066 56.400 0.028 0.000 0.764 65 E CB 1.165 30.874 29.700 0.015 0.000 1.104 65 E HN 0.619 nan 8.360 nan 0.000 0.406 69 H N 0.630 119.701 119.070 0.002 0.000 2.458 69 H HA 0.679 5.141 4.556 -0.157 0.000 0.330 69 H C -0.048 175.281 175.328 0.002 0.000 1.111 69 H CA -0.459 55.591 56.048 0.003 0.000 1.245 69 H CB 1.990 31.754 29.762 0.004 0.000 1.456 69 H HN 0.083 nan 8.280 nan 0.000 0.488 70 K N 1.749 122.198 120.400 0.082 0.000 2.143 70 K HA 0.734 4.960 4.320 -0.157 0.000 0.272 70 K C -1.142 175.491 176.600 0.056 0.000 1.001 70 K CA -0.532 55.786 56.287 0.051 0.000 0.915 70 K CB 0.812 33.324 32.500 0.021 0.000 1.047 70 K HN 0.728 nan 8.250 nan 0.000 0.458 71 A N 4.245 127.090 122.820 0.042 0.000 2.498 71 A HA 0.799 5.025 4.320 -0.157 0.000 0.298 71 A C -1.340 176.261 177.584 0.028 0.000 1.075 71 A CA -0.823 51.235 52.037 0.035 0.000 0.714 71 A CB 0.935 19.955 19.000 0.033 0.000 1.299 71 A HN 0.646 nan 8.150 nan 0.000 0.407 72 I N 1.182 121.768 120.570 0.027 0.000 2.529 72 I HA 0.623 4.699 4.170 -0.157 0.000 0.284 72 I C 0.361 176.497 176.117 0.031 0.000 1.088 72 I CA -0.071 61.245 61.300 0.028 0.000 1.062 72 I CB 2.114 40.129 38.000 0.026 0.000 1.218 72 I HN 1.004 nan 8.210 nan 0.000 0.442 73 G N 3.178 112.000 108.800 0.036 0.000 2.494 73 G HA2 0.373 4.239 3.960 -0.157 0.000 0.308 73 G HA3 0.373 4.239 3.960 -0.157 0.000 0.308 73 G C -1.236 173.697 174.900 0.055 0.000 1.263 73 G CA -0.436 44.688 45.100 0.041 0.000 0.840 73 G HN 0.267 nan 8.290 nan 0.000 0.479 74 T N 0.411 114.999 114.554 0.057 0.000 2.851 74 T HA 0.500 4.756 4.350 -0.157 0.000 0.298 74 T C -0.305 174.441 174.700 0.076 0.000 0.977 74 T CA 0.093 62.238 62.100 0.076 0.000 1.126 74 T CB 1.262 70.169 68.868 0.066 0.000 0.916 74 T HN 0.499 nan 8.240 nan 0.000 0.529 75 V N 5.215 125.195 119.914 0.110 0.000 2.531 75 V HA 0.406 4.432 4.120 -0.157 0.000 0.301 75 V C -0.279 175.902 176.094 0.144 0.000 1.034 75 V CA -0.866 61.492 62.300 0.096 0.000 0.865 75 V CB 1.636 33.497 31.823 0.064 0.000 0.995 75 V HN 0.720 nan 8.190 nan 0.000 0.424 76 L N 5.359 126.639 121.223 0.094 0.000 2.275 76 L HA 0.638 4.884 4.340 -0.157 0.000 0.288 76 L C -0.511 176.399 176.870 0.066 0.000 1.046 76 L CA -0.712 54.181 54.840 0.088 0.000 0.805 76 L CB 1.691 43.779 42.059 0.049 0.000 1.193 76 L HN 0.321 nan 8.230 nan 0.000 0.426 77 V N 2.470 122.429 119.914 0.074 0.000 2.417 77 V HA 0.921 4.947 4.120 -0.157 0.000 0.291 77 V C 0.433 176.503 176.094 -0.041 0.000 1.024 77 V CA -0.175 62.136 62.300 0.017 0.000 0.861 77 V CB 1.305 33.156 31.823 0.046 0.000 0.985 77 V HN 0.999 nan 8.190 nan 0.000 0.436 78 G N 5.153 113.927 108.800 -0.042 0.000 2.430 78 G HA2 0.431 4.297 3.960 -0.157 0.000 0.300 78 G HA3 0.431 4.297 3.960 -0.157 0.000 0.300 78 G C -3.167 171.711 174.900 -0.037 0.000 1.330 78 G CA -0.627 44.443 45.100 -0.050 0.000 0.813 78 G HN 0.395 nan 8.290 nan 0.000 0.487 79 P HA 0.172 nan 4.420 nan 0.000 0.238 79 P C 0.039 177.327 177.300 -0.021 0.000 1.729 79 P CA 0.519 63.605 63.100 -0.023 0.000 1.055 79 P CB -0.105 31.584 31.700 -0.018 0.000 1.980 80 T N 2.339 116.879 114.554 -0.023 0.000 2.875 80 T HA 0.354 4.610 4.350 -0.157 0.000 0.284 80 T C -1.132 173.555 174.700 -0.021 0.000 0.995 80 T CA -2.223 59.863 62.100 -0.023 0.000 1.060 80 T CB 0.899 69.753 68.868 -0.024 0.000 0.967 80 T HN 0.052 nan 8.240 nan 0.000 0.476 81 P HA 0.079 nan 4.420 nan 0.000 0.222 81 P C 0.220 177.510 177.300 -0.018 0.000 1.147 81 P CA 0.529 63.618 63.100 -0.018 0.000 0.790 81 P CB 0.225 31.913 31.700 -0.019 0.000 0.780 82 V N -0.540 119.363 119.914 -0.019 0.000 3.120 82 V HA 0.329 4.355 4.120 -0.157 0.000 0.303 82 V C -1.466 174.617 176.094 -0.018 0.000 1.238 82 V CA -1.110 61.179 62.300 -0.018 0.000 1.008 82 V CB 2.251 34.064 31.823 -0.017 0.000 1.064 82 V HN -0.195 nan 8.190 nan 0.000 0.434 83 N N 5.062 123.751 118.700 -0.017 0.000 2.483 83 N HA 0.373 5.019 4.740 -0.157 0.000 0.264 83 N C -0.765 174.735 175.510 -0.015 0.000 1.197 83 N CA 0.069 53.109 53.050 -0.017 0.000 0.927 83 N CB 0.791 39.268 38.487 -0.016 0.000 1.065 83 N HN 0.503 nan 8.380 nan 0.000 0.461 84 I N 3.579 124.140 120.570 -0.015 0.000 2.436 84 I HA 0.325 4.401 4.170 -0.157 0.000 0.289 84 I C -0.129 175.981 176.117 -0.011 0.000 1.010 84 I CA -0.578 60.713 61.300 -0.015 0.000 1.098 84 I CB 1.604 39.592 38.000 -0.019 0.000 1.266 84 I HN 0.207 nan 8.210 nan 0.000 0.434 85 I N 5.526 126.090 120.570 -0.011 0.000 2.297 85 I HA 0.379 4.455 4.170 -0.157 0.000 0.291 85 I C 0.896 177.008 176.117 -0.009 0.000 1.033 85 I CA -0.010 61.286 61.300 -0.007 0.000 1.253 85 I CB 0.865 38.862 38.000 -0.006 0.000 1.396 85 I HN 0.588 nan 8.210 nan 0.000 0.476 86 G N 5.697 114.493 108.800 -0.006 0.000 2.557 86 G HA2 0.371 4.237 3.960 -0.157 0.000 0.302 86 G HA3 0.371 4.237 3.960 -0.157 0.000 0.302 86 G C 0.891 175.788 174.900 -0.004 0.000 1.311 86 G CA -0.536 44.560 45.100 -0.007 0.000 1.030 86 G HN 0.575 nan 8.290 nan 0.000 0.509 87 R N 0.144 120.641 120.500 -0.004 0.000 2.159 87 R HA -0.150 4.096 4.340 -0.157 0.000 0.237 87 R C 2.368 178.670 176.300 0.003 0.000 1.131 87 R CA 1.499 57.597 56.100 -0.002 0.000 0.982 87 R CB -0.162 30.137 30.300 -0.002 0.000 0.868 87 R HN 0.701 nan 8.270 nan 0.000 0.453 88 N N 1.180 119.884 118.700 0.007 0.000 2.166 88 N HA -0.187 4.459 4.740 -0.157 0.000 0.186 88 N C 1.562 177.079 175.510 0.012 0.000 1.019 88 N CA 1.462 54.519 53.050 0.012 0.000 0.856 88 N CB -0.272 38.225 38.487 0.017 0.000 0.993 88 N HN 0.298 nan 8.380 nan 0.000 0.426 89 L N -0.167 121.062 121.223 0.010 0.000 2.408 89 L HA 0.213 4.459 4.340 -0.157 0.000 0.215 89 L C 2.441 179.313 176.870 0.004 0.000 1.081 89 L CA 0.034 54.880 54.840 0.011 0.000 0.840 89 L CB -0.161 41.905 42.059 0.012 0.000 1.002 89 L HN -0.000 nan 8.230 nan 0.000 0.468 90 L N 0.210 121.431 121.223 -0.003 0.000 2.083 90 L HA -0.180 4.066 4.340 -0.157 0.000 0.209 90 L C 2.830 179.692 176.870 -0.013 0.000 1.083 90 L CA 1.932 56.764 54.840 -0.014 0.000 0.752 90 L CB -0.960 41.090 42.059 -0.016 0.000 0.899 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.385 111.166 114.554 -0.004 0.000 2.821 91 T HA -0.215 4.041 4.350 -0.157 0.000 0.267 91 T C 1.755 176.457 174.700 0.002 0.000 1.046 91 T CA 0.938 63.037 62.100 -0.002 0.000 1.139 91 T CB -0.292 68.578 68.868 0.003 0.000 0.871 91 T HN 0.382 nan 8.240 nan 0.000 0.454 92 Q N 1.048 120.852 119.800 0.007 0.000 2.170 92 Q HA 0.052 4.298 4.340 -0.157 0.000 0.203 92 Q C 2.383 178.396 176.000 0.021 0.000 0.976 92 Q CA 1.464 57.276 55.803 0.016 0.000 0.858 92 Q CB -0.480 28.271 28.738 0.022 0.000 0.907 92 Q HN 0.849 nan 8.270 nan 0.000 0.433 93 I N -3.366 117.209 120.570 0.008 0.000 3.793 93 I HA 0.331 4.407 4.170 -0.157 0.000 0.315 93 I C 0.798 176.893 176.117 -0.037 0.000 1.275 93 I CA 0.194 61.494 61.300 -0.001 0.000 1.214 93 I CB -0.353 37.624 38.000 -0.038 0.000 1.018 93 I HN 0.075 nan 8.210 nan 0.000 0.439 97 L N 2.010 123.250 121.223 0.028 0.000 2.289 97 L HA 0.597 4.843 4.340 -0.157 0.000 0.285 97 L C -0.101 176.820 176.870 0.085 0.000 1.049 97 L CA -0.828 54.056 54.840 0.072 0.000 0.804 97 L CB 1.026 43.151 42.059 0.110 0.000 1.195 97 L HN 0.649 nan 8.230 nan 0.000 0.428 98 N N 4.246 123.012 118.700 0.111 0.000 2.249 98 N HA 0.671 5.318 4.740 -0.157 0.000 0.296 98 N C -1.188 174.438 175.510 0.193 0.000 1.051 98 N CA -0.321 52.764 53.050 0.057 0.000 0.815 98 N CB 2.864 41.357 38.487 0.011 0.000 1.487 98 N HN 0.397 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.433 4.527 -0.157 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.027 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574