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 2j9k_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVIEEXNLPG XWKPKXIGGI 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 0.000 177.300 177.300 -0.001 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N 0.819 120.624 119.800 0.009 0.000 2.333 2 Q HA 0.708 5.067 4.340 0.030 0.000 0.267 2 Q C -1.232 174.775 176.000 0.011 0.000 1.012 2 Q CA -0.701 55.106 55.803 0.007 0.000 0.824 2 Q CB 1.364 30.112 28.738 0.015 0.000 1.290 2 Q HN 0.423 nan 8.270 nan 0.000 0.449 3 I N 3.702 124.272 120.570 0.001 0.000 2.389 3 I HA 0.284 4.472 4.170 0.030 0.000 0.288 3 I C 0.438 176.549 176.117 -0.010 0.000 0.999 3 I CA -0.746 60.556 61.300 0.005 0.000 1.129 3 I CB 1.864 39.861 38.000 -0.004 0.000 1.288 3 I HN 0.713 nan 8.210 nan 0.000 0.444 4 T N 3.548 118.106 114.554 0.007 0.000 2.816 4 T HA 0.463 4.831 4.350 0.030 0.000 0.282 4 T C 0.455 175.105 174.700 -0.083 0.000 0.993 4 T CA -0.528 61.540 62.100 -0.055 0.000 0.994 4 T CB 1.288 70.166 68.868 0.017 0.000 1.025 4 T HN 0.501 nan 8.240 nan 0.000 0.529 5 L N -0.238 120.843 121.223 -0.235 0.000 3.014 5 L HA 0.324 4.683 4.340 0.030 0.000 0.263 5 L C 1.230 178.014 176.870 -0.143 0.000 1.207 5 L CA -0.568 54.164 54.840 -0.180 0.000 1.017 5 L CB -0.164 41.770 42.059 -0.209 0.000 1.360 5 L HN 0.775 nan 8.230 nan 0.000 0.560 6 W N 1.099 122.390 121.300 -0.016 0.000 2.342 6 W HA -0.088 4.597 4.660 0.042 0.000 0.297 6 W C 1.206 177.716 176.519 -0.015 0.000 1.213 6 W CA 0.598 57.934 57.345 -0.015 0.000 1.251 6 W CB 0.171 29.624 29.460 -0.011 0.000 1.136 6 W HN -0.027 nan 8.180 nan 0.000 0.526 7 K N 0.111 120.636 120.400 0.208 0.000 2.350 7 K HA 0.398 4.736 4.320 0.030 0.000 0.241 7 K C -0.206 176.428 176.600 0.056 0.000 0.994 7 K CA -1.169 55.185 56.287 0.112 0.000 0.839 7 K CB 1.546 34.105 32.500 0.099 0.000 1.244 7 K HN -0.295 nan 8.250 nan 0.000 0.443 8 R N 2.067 122.588 120.500 0.034 0.000 2.585 8 R HA 0.012 4.370 4.340 0.030 0.000 0.275 8 R C -1.916 174.391 176.300 0.012 0.000 1.018 8 R CA -0.897 55.211 56.100 0.013 0.000 1.072 8 R CB -0.099 30.206 30.300 0.008 0.000 0.953 8 R HN 0.268 nan 8.270 nan 0.000 0.419 9 P HA 0.063 nan 4.420 nan 0.000 0.231 9 P C -0.765 176.534 177.300 -0.001 0.000 1.811 9 P CA 0.171 63.271 63.100 -0.001 0.000 1.051 9 P CB 0.104 31.796 31.700 -0.013 0.000 1.951 10 L N 3.000 124.226 121.223 0.005 0.000 2.276 10 L HA 0.449 4.807 4.340 0.030 0.000 0.286 10 L C 0.874 177.747 176.870 0.005 0.000 1.061 10 L CA -0.707 54.134 54.840 0.003 0.000 0.807 10 L CB 1.409 43.471 42.059 0.004 0.000 1.177 10 L HN 0.110 nan 8.230 nan 0.000 0.429 11 V N -0.528 119.387 119.914 0.003 0.000 3.130 11 V HA 0.594 4.732 4.120 0.030 0.000 0.310 11 V C -0.049 176.048 176.094 0.006 0.000 1.158 11 V CA -0.680 61.624 62.300 0.006 0.000 1.029 11 V CB 1.944 33.770 31.823 0.005 0.000 1.057 11 V HN 0.604 nan 8.190 nan 0.000 0.436 12 T N 4.280 118.840 114.554 0.010 0.000 2.832 12 T HA 0.639 5.007 4.350 0.030 0.000 0.296 12 T C 0.051 174.758 174.700 0.011 0.000 0.968 12 T CA 0.254 62.359 62.100 0.009 0.000 1.107 12 T CB 0.293 69.167 68.868 0.011 0.000 0.916 12 T HN 0.946 nan 8.240 nan 0.000 0.517 13 I N 0.216 120.789 120.570 0.005 0.000 2.957 13 I HA 0.787 4.975 4.170 0.030 0.000 0.310 13 I C -0.436 175.681 176.117 0.000 0.000 1.063 13 I CA -1.524 59.779 61.300 0.006 0.000 1.033 13 I CB 2.232 40.232 38.000 0.000 0.000 1.230 13 I HN 0.383 nan 8.210 nan 0.000 0.447 14 R N 4.055 124.555 120.500 0.001 0.000 2.476 14 R HA 0.738 5.096 4.340 0.030 0.000 0.305 14 R C -1.892 174.401 176.300 -0.011 0.000 0.965 14 R CA -0.662 55.435 56.100 -0.006 0.000 0.867 14 R CB 1.856 32.154 30.300 -0.002 0.000 1.176 14 R HN 0.910 nan 8.270 nan 0.000 0.447 15 I N 3.178 123.735 120.570 -0.022 0.000 2.571 15 I HA 0.357 4.545 4.170 0.030 0.000 0.289 15 I C 0.384 176.475 176.117 -0.043 0.000 1.115 15 I CA 0.124 61.403 61.300 -0.034 0.000 1.045 15 I CB 1.951 39.924 38.000 -0.045 0.000 1.238 15 I HN 0.899 nan 8.210 nan 0.000 0.424 16 G N 4.545 113.319 108.800 -0.043 0.000 2.225 16 G HA2 -0.163 3.815 3.960 0.030 0.000 0.267 16 G HA3 -0.163 3.815 3.960 0.030 0.000 0.267 16 G C 1.058 175.942 174.900 -0.027 0.000 1.024 16 G CA 0.486 45.561 45.100 -0.042 0.000 0.784 16 G HN 2.076 nan 8.290 nan 0.000 0.507 17 G N -2.375 106.413 108.800 -0.020 0.000 2.184 17 G HA2 -0.225 3.753 3.960 0.030 0.000 0.264 17 G HA3 -0.225 3.753 3.960 0.030 0.000 0.264 17 G C 0.228 175.120 174.900 -0.014 0.000 0.975 17 G CA 1.259 46.350 45.100 -0.014 0.000 0.642 17 G HN 1.192 nan 8.290 nan 0.000 0.536 18 Q N -0.445 119.344 119.800 -0.018 0.000 2.348 18 Q HA 0.666 5.024 4.340 0.030 0.000 0.271 18 Q C 0.288 176.279 176.000 -0.015 0.000 1.067 18 Q CA -0.727 55.066 55.803 -0.016 0.000 0.839 18 Q CB 1.924 30.650 28.738 -0.020 0.000 1.354 18 Q HN 0.362 nan 8.270 nan 0.000 0.447 19 L N 1.578 122.795 121.223 -0.011 0.000 2.326 19 L HA 0.472 4.831 4.340 0.030 0.000 0.278 19 L C 0.216 177.079 176.870 -0.011 0.000 1.092 19 L CA -0.118 54.717 54.840 -0.009 0.000 0.810 19 L CB 0.516 42.573 42.059 -0.005 0.000 1.153 19 L HN 0.342 nan 8.230 nan 0.000 0.439 20 K N 1.833 122.227 120.400 -0.011 0.000 2.480 20 K HA 0.396 4.734 4.320 0.030 0.000 0.258 20 K C -1.197 175.398 176.600 -0.008 0.000 0.990 20 K CA -0.902 55.378 56.287 -0.012 0.000 0.857 20 K CB 2.696 35.185 32.500 -0.018 0.000 1.384 20 K HN 0.452 nan 8.250 nan 0.000 0.446 21 E N 0.912 121.107 120.200 -0.008 0.000 2.227 21 E HA 0.525 4.893 4.350 0.030 0.000 0.282 21 E C -1.506 175.089 176.600 -0.008 0.000 1.015 21 E CA -0.525 55.872 56.400 -0.005 0.000 0.823 21 E CB 1.226 30.924 29.700 -0.004 0.000 1.081 21 E HN 0.611 nan 8.360 nan 0.000 0.396 22 A N 4.012 126.828 122.820 -0.006 0.000 2.539 22 A HA 0.472 4.811 4.320 0.030 0.000 0.296 22 A C -1.722 175.857 177.584 -0.008 0.000 1.073 22 A CA -0.794 51.237 52.037 -0.009 0.000 0.700 22 A CB 1.314 20.308 19.000 -0.010 0.000 1.296 22 A HN 0.582 nan 8.150 nan 0.000 0.405 23 L N 1.843 123.060 121.223 -0.011 0.000 2.276 23 L HA 0.502 4.860 4.340 0.030 0.000 0.286 23 L C -0.614 176.248 176.870 -0.014 0.000 1.061 23 L CA -0.167 54.666 54.840 -0.012 0.000 0.807 23 L CB 0.508 42.558 42.059 -0.014 0.000 1.177 23 L HN 0.574 nan 8.230 nan 0.000 0.429 24 L N 5.063 126.277 121.223 -0.016 0.000 2.385 24 L HA 0.263 4.621 4.340 0.030 0.000 0.281 24 L C -0.418 176.439 176.870 -0.021 0.000 1.106 24 L CA -0.057 54.772 54.840 -0.019 0.000 0.856 24 L CB 0.317 42.363 42.059 -0.022 0.000 1.186 24 L HN 0.590 nan 8.230 nan 0.000 0.453 25 D N 1.964 122.352 120.400 -0.020 0.000 2.446 25 D HA 0.100 4.758 4.640 0.030 0.000 0.251 25 D C 1.215 177.503 176.300 -0.021 0.000 1.137 25 D CA -0.400 53.587 54.000 -0.023 0.000 0.890 25 D CB 1.401 42.187 40.800 -0.023 0.000 1.071 25 D HN 0.581 nan 8.370 nan 0.000 0.528 26 T N -0.261 114.280 114.554 -0.021 0.000 2.977 26 T HA -0.020 4.348 4.350 0.030 0.000 0.271 26 T C 1.697 176.387 174.700 -0.017 0.000 1.105 26 T CA 0.775 62.865 62.100 -0.016 0.000 1.116 26 T CB -0.008 68.851 68.868 -0.014 0.000 0.878 26 T HN 0.301 nan 8.240 nan 0.000 0.509 27 G N 0.569 109.356 108.800 -0.023 0.000 2.985 27 G HA2 0.504 4.482 3.960 0.030 0.000 0.209 27 G HA3 0.504 4.482 3.960 0.030 0.000 0.209 27 G C 0.369 175.254 174.900 -0.025 0.000 1.165 27 G CA 0.010 45.096 45.100 -0.024 0.000 0.776 27 G HN 0.831 nan 8.290 nan 0.000 0.541 28 A N 0.234 123.041 122.820 -0.022 0.000 2.288 28 A HA 0.556 4.894 4.320 0.030 0.000 0.320 28 A C 0.553 178.130 177.584 -0.012 0.000 1.217 28 A CA -0.510 51.514 52.037 -0.021 0.000 0.840 28 A CB 1.042 20.029 19.000 -0.021 0.000 1.179 28 A HN 0.025 nan 8.150 nan 0.000 0.504 29 D N 0.807 121.202 120.400 -0.009 0.000 2.144 29 D HA -0.023 4.636 4.640 0.030 0.000 0.200 29 D C -0.006 176.297 176.300 0.006 0.000 0.978 29 D CA 1.577 55.577 54.000 0.001 0.000 0.833 29 D CB 0.264 41.068 40.800 0.006 0.000 0.961 29 D HN 0.615 nan 8.370 nan 0.000 0.470 30 D N -0.903 119.500 120.400 0.005 0.000 2.450 30 D HA 0.300 4.958 4.640 0.030 0.000 0.238 30 D C -0.426 175.878 176.300 0.007 0.000 1.020 30 D CA -0.357 53.650 54.000 0.012 0.000 1.010 30 D CB 1.576 42.388 40.800 0.020 0.000 1.342 30 D HN -0.282 nan 8.370 nan 0.000 0.530 31 T N 0.476 115.038 114.554 0.013 0.000 2.771 31 T HA 0.472 4.840 4.350 0.030 0.000 0.281 31 T C -0.305 174.401 174.700 0.010 0.000 0.982 31 T CA -0.510 61.595 62.100 0.008 0.000 0.978 31 T CB 0.970 69.844 68.868 0.011 0.000 0.930 31 T HN 0.032 nan 8.240 nan 0.000 0.447 32 V N 5.531 125.444 119.914 -0.001 0.000 2.443 32 V HA 0.500 4.638 4.120 0.030 0.000 0.293 32 V C -0.632 175.454 176.094 -0.013 0.000 1.021 32 V CA -0.920 61.378 62.300 -0.004 0.000 0.848 32 V CB 1.408 33.225 31.823 -0.010 0.000 0.998 32 V HN 0.718 nan 8.190 nan 0.000 0.424 33 I N 2.969 123.529 120.570 -0.018 0.000 2.433 33 I HA 0.439 4.627 4.170 0.030 0.000 0.292 33 I C 0.318 176.413 176.117 -0.038 0.000 1.001 33 I CA -0.812 60.469 61.300 -0.031 0.000 1.119 33 I CB 1.796 39.769 38.000 -0.044 0.000 1.289 33 I HN 0.781 nan 8.210 nan 0.000 0.438 34 E N 4.540 124.718 120.200 -0.036 0.000 2.459 34 E HA -0.109 4.259 4.350 0.030 0.000 0.264 34 E C 0.298 176.870 176.600 -0.047 0.000 1.055 34 E CA 0.203 56.582 56.400 -0.036 0.000 0.957 34 E CB 0.567 30.249 29.700 -0.030 0.000 0.952 34 E HN 0.489 nan 8.360 nan 0.000 0.448 38 L N 2.623 123.785 121.223 -0.101 0.000 2.453 38 L HA 0.361 4.719 4.340 0.030 0.000 0.272 38 L C -1.586 175.293 176.870 0.014 0.000 1.182 38 L CA -0.913 53.834 54.840 -0.155 0.000 0.858 38 L CB -0.123 41.627 42.059 -0.516 0.000 1.120 38 L HN 0.266 nan 8.230 nan 0.000 0.474 39 P HA 0.505 nan 4.420 nan 0.000 0.274 39 P C -0.261 177.184 177.300 0.242 0.000 1.256 39 P CA -0.116 63.065 63.100 0.136 0.000 0.795 39 P CB 1.003 32.752 31.700 0.082 0.000 1.038 43 K N 1.235 121.705 120.400 0.118 0.000 2.426 43 K HA 0.645 4.983 4.320 0.030 0.000 0.251 43 K C -2.821 173.971 176.600 0.319 0.000 0.941 43 K CA -1.857 54.469 56.287 0.065 0.000 0.808 43 K CB 2.853 35.349 32.500 -0.007 0.000 1.265 43 K HN -0.036 nan 8.250 nan 0.000 0.432 44 P HA 0.115 nan 4.420 nan 0.000 0.271 44 P C -1.114 176.273 177.300 0.145 0.000 1.218 44 P CA -0.119 63.150 63.100 0.282 0.000 0.780 44 P CB 1.025 32.856 31.700 0.219 0.000 0.901 48 G N 1.026 109.431 108.800 -0.657 0.000 2.658 48 G HA2 0.944 4.923 3.960 0.030 0.000 0.292 48 G HA3 0.944 4.923 3.960 0.030 0.000 0.292 48 G C -0.741 173.821 174.900 -0.563 0.000 1.320 48 G CA -0.482 43.896 45.100 -1.203 0.000 0.933 48 G HN 1.395 nan 8.290 nan 0.000 0.476 49 G N -1.234 107.297 108.800 -0.448 0.000 2.474 49 G HA2 0.401 4.380 3.960 0.030 0.000 0.234 49 G HA3 0.401 4.380 3.960 0.030 0.000 0.234 49 G C -0.980 173.821 174.900 -0.166 0.000 1.204 49 G CA -0.881 44.079 45.100 -0.234 0.000 0.939 49 G HN 0.718 nan 8.290 nan 0.000 0.491 50 I N 1.909 122.417 120.570 -0.103 0.000 2.683 50 I HA 0.304 4.492 4.170 0.030 0.000 0.286 50 I C 1.593 177.672 176.117 -0.064 0.000 1.175 50 I CA 2.097 63.357 61.300 -0.067 0.000 1.429 50 I CB 0.800 38.771 38.000 -0.048 0.000 1.371 50 I HN 1.465 nan 8.210 nan 0.000 0.569 51 G N 3.593 112.368 108.800 -0.042 0.000 2.175 51 G HA2 -0.039 3.939 3.960 0.030 0.000 0.244 51 G HA3 -0.039 3.939 3.960 0.030 0.000 0.244 51 G C 0.536 175.429 174.900 -0.011 0.000 0.982 51 G CA -0.104 44.983 45.100 -0.022 0.000 0.641 51 G HN 1.565 nan 8.290 nan 0.000 0.527 52 G N -1.395 107.381 108.800 -0.041 0.000 2.378 52 G HA2 0.338 4.316 3.960 0.030 0.000 0.198 52 G HA3 0.338 4.316 3.960 0.030 0.000 0.198 52 G C -0.460 174.374 174.900 -0.110 0.000 1.223 52 G CA -0.138 44.979 45.100 0.029 0.000 1.088 52 G HN 1.135 nan 8.290 nan 0.000 0.530 53 F N 0.878 120.830 119.950 0.002 0.000 2.507 53 F HA 0.819 5.365 4.527 0.032 0.000 0.327 53 F C 1.041 176.842 175.800 0.002 0.000 1.068 53 F CA -0.299 57.703 58.000 0.003 0.000 0.965 53 F CB 1.796 40.799 39.000 0.005 0.000 1.192 53 F HN 0.661 nan 8.300 nan 0.000 0.476 54 I N -1.229 119.434 120.570 0.155 0.000 2.892 54 I HA 0.589 4.778 4.170 0.030 0.000 0.306 54 I C -1.285 174.898 176.117 0.111 0.000 1.078 54 I CA -1.237 60.122 61.300 0.099 0.000 1.032 54 I CB 2.256 40.278 38.000 0.036 0.000 1.229 54 I HN 0.389 nan 8.210 nan 0.000 0.435 55 K N 3.285 123.728 120.400 0.072 0.000 2.249 55 K HA 0.594 4.932 4.320 0.030 0.000 0.280 55 K C -0.557 176.055 176.600 0.021 0.000 1.033 55 K CA -0.588 55.733 56.287 0.057 0.000 0.946 55 K CB 1.788 34.314 32.500 0.044 0.000 1.005 55 K HN 0.583 nan 8.250 nan 0.000 0.469 56 V N -0.339 119.587 119.914 0.020 0.000 3.130 56 V HA 0.560 4.698 4.120 0.030 0.000 0.310 56 V C -0.859 175.203 176.094 -0.054 0.000 1.158 56 V CA -1.402 60.884 62.300 -0.023 0.000 1.029 56 V CB 1.925 33.754 31.823 0.010 0.000 1.057 56 V HN 0.681 nan 8.190 nan 0.000 0.436 57 R N 1.592 121.997 120.500 -0.158 0.000 2.294 57 R HA 0.485 4.843 4.340 0.030 0.000 0.319 57 R C -0.592 175.694 176.300 -0.025 0.000 0.984 57 R CA -0.418 55.534 56.100 -0.246 0.000 0.861 57 R CB 1.674 31.474 30.300 -0.834 0.000 1.104 57 R HN 0.884 nan 8.270 nan 0.000 0.451 58 Q N 3.574 123.410 119.800 0.061 0.000 2.331 58 Q HA 0.188 4.547 4.340 0.030 0.000 0.257 58 Q C -1.397 174.617 176.000 0.024 0.000 0.957 58 Q CA -0.423 55.432 55.803 0.086 0.000 0.923 58 Q CB 0.685 29.477 28.738 0.090 0.000 1.212 58 Q HN 0.508 nan 8.270 nan 0.000 0.443 59 Y N 2.259 122.629 120.300 0.116 0.000 2.360 59 Y HA 0.334 4.902 4.550 0.029 0.000 0.337 59 Y C -0.201 175.744 175.900 0.076 0.000 1.039 59 Y CA -0.697 57.471 58.100 0.115 0.000 1.109 59 Y CB 1.534 40.045 38.460 0.084 0.000 1.201 59 Y HN 0.595 nan 8.280 nan 0.000 0.458 60 D N 2.107 122.630 120.400 0.205 0.000 2.228 60 D HA 0.200 4.859 4.640 0.030 0.000 0.247 60 D C -0.429 175.939 176.300 0.114 0.000 0.995 60 D CA -0.292 53.785 54.000 0.129 0.000 0.903 60 D CB 1.270 42.121 40.800 0.085 0.000 1.205 60 D HN 0.447 nan 8.370 nan 0.000 0.459 61 Q N 0.266 120.114 119.800 0.081 0.000 2.451 61 Q HA -0.163 4.195 4.340 0.030 0.000 0.305 61 Q C -0.647 175.389 176.000 0.060 0.000 1.345 61 Q CA 0.628 56.468 55.803 0.061 0.000 0.854 61 Q CB -1.124 27.646 28.738 0.054 0.000 1.162 61 Q HN 0.396 nan 8.270 nan 0.000 0.440 62 I N 1.281 121.886 120.570 0.059 0.000 2.315 62 I HA 0.276 4.464 4.170 0.030 0.000 0.291 62 I C -1.854 174.275 176.117 0.020 0.000 1.006 62 I CA -2.518 58.803 61.300 0.035 0.000 1.265 62 I CB 0.862 38.875 38.000 0.022 0.000 1.387 62 I HN -0.128 nan 8.210 nan 0.000 0.475 63 P HA 0.165 nan 4.420 nan 0.000 0.267 63 P C -0.727 176.574 177.300 0.003 0.000 1.205 63 P CA 0.001 63.107 63.100 0.010 0.000 0.765 63 P CB 0.710 32.415 31.700 0.007 0.000 0.828 64 V N 3.136 123.055 119.914 0.008 0.000 2.524 64 V HA 0.282 4.420 4.120 0.030 0.000 0.297 64 V C -0.023 176.081 176.094 0.017 0.000 1.035 64 V CA -0.594 61.710 62.300 0.006 0.000 0.867 64 V CB 1.709 33.535 31.823 0.005 0.000 1.004 64 V HN 0.470 nan 8.190 nan 0.000 0.426 65 E N 4.117 124.327 120.200 0.017 0.000 2.197 65 E HA 0.703 5.071 4.350 0.030 0.000 0.281 65 E C -1.127 175.495 176.600 0.037 0.000 0.995 65 E CA -0.375 56.044 56.400 0.031 0.000 0.808 65 E CB 1.385 31.097 29.700 0.021 0.000 1.093 65 E HN 0.622 nan 8.360 nan 0.000 0.394 69 H N 1.603 120.673 119.070 0.001 0.000 2.519 69 H HA 0.315 4.892 4.556 0.035 0.000 0.316 69 H C -0.266 175.063 175.328 0.002 0.000 1.065 69 H CA -0.223 55.826 56.048 0.002 0.000 1.264 69 H CB 1.450 31.213 29.762 0.003 0.000 1.413 69 H HN 0.051 nan 8.280 nan 0.000 0.465 70 K N 1.958 122.399 120.400 0.068 0.000 2.270 70 K HA 0.530 4.868 4.320 0.030 0.000 0.276 70 K C -0.318 176.314 176.600 0.054 0.000 1.023 70 K CA -0.358 55.956 56.287 0.045 0.000 0.955 70 K CB 1.215 33.725 32.500 0.016 0.000 0.975 70 K HN 0.585 nan 8.250 nan 0.000 0.471 71 A N 2.993 125.837 122.820 0.041 0.000 2.532 71 A HA 0.812 5.150 4.320 0.030 0.000 0.290 71 A C -1.457 176.142 177.584 0.026 0.000 1.143 71 A CA -0.811 51.247 52.037 0.034 0.000 0.728 71 A CB 1.346 20.366 19.000 0.033 0.000 1.317 71 A HN 0.768 nan 8.150 nan 0.000 0.414 72 I N -0.114 120.472 120.570 0.026 0.000 2.649 72 I HA 0.660 4.849 4.170 0.030 0.000 0.289 72 I C -0.193 175.942 176.117 0.029 0.000 1.222 72 I CA 0.441 61.756 61.300 0.026 0.000 1.046 72 I CB 1.817 39.832 38.000 0.024 0.000 1.272 72 I HN 1.375 nan 8.210 nan 0.000 0.425 73 G N 3.695 112.515 108.800 0.035 0.000 2.348 73 G HA2 0.242 4.220 3.960 0.030 0.000 0.296 73 G HA3 0.242 4.220 3.960 0.030 0.000 0.296 73 G C -1.269 173.663 174.900 0.054 0.000 1.258 73 G CA -0.528 44.596 45.100 0.040 0.000 0.868 73 G HN 0.449 nan 8.290 nan 0.000 0.488 74 T N 0.435 115.024 114.554 0.058 0.000 2.870 74 T HA 0.484 4.852 4.350 0.030 0.000 0.300 74 T C -0.120 174.625 174.700 0.075 0.000 0.989 74 T CA 0.161 62.307 62.100 0.078 0.000 1.139 74 T CB 1.141 70.050 68.868 0.069 0.000 0.920 74 T HN 0.603 nan 8.240 nan 0.000 0.537 75 V N 5.172 125.150 119.914 0.107 0.000 2.588 75 V HA 0.434 4.572 4.120 0.030 0.000 0.304 75 V C -0.212 175.968 176.094 0.143 0.000 1.042 75 V CA -0.907 61.446 62.300 0.088 0.000 0.877 75 V CB 1.725 33.572 31.823 0.040 0.000 0.996 75 V HN 0.709 nan 8.190 nan 0.000 0.425 76 L N 5.008 126.286 121.223 0.092 0.000 2.295 76 L HA 0.662 5.020 4.340 0.030 0.000 0.285 76 L C -0.592 176.315 176.870 0.062 0.000 1.035 76 L CA -0.744 54.151 54.840 0.092 0.000 0.806 76 L CB 1.740 43.833 42.059 0.055 0.000 1.214 76 L HN 0.325 nan 8.230 nan 0.000 0.426 77 V N 2.265 122.220 119.914 0.069 0.000 2.417 77 V HA 0.924 5.062 4.120 0.030 0.000 0.291 77 V C 0.394 176.462 176.094 -0.045 0.000 1.024 77 V CA -0.208 62.095 62.300 0.004 0.000 0.861 77 V CB 1.408 33.243 31.823 0.020 0.000 0.985 77 V HN 0.994 nan 8.190 nan 0.000 0.436 78 G N 5.301 114.074 108.800 -0.044 0.000 2.430 78 G HA2 0.515 4.493 3.960 0.030 0.000 0.300 78 G HA3 0.515 4.493 3.960 0.030 0.000 0.300 78 G C -3.418 171.460 174.900 -0.036 0.000 1.330 78 G CA -0.800 44.271 45.100 -0.049 0.000 0.813 78 G HN 0.417 nan 8.290 nan 0.000 0.487 79 P HA 0.329 nan 4.420 nan 0.000 0.275 79 P C -0.488 176.800 177.300 -0.021 0.000 1.276 79 P CA 0.436 63.522 63.100 -0.024 0.000 0.782 79 P CB 1.153 32.842 31.700 -0.018 0.000 0.851 80 T N 3.859 118.400 114.554 -0.022 0.000 2.933 80 T HA 0.464 4.832 4.350 0.030 0.000 0.305 80 T C -2.041 172.647 174.700 -0.020 0.000 1.092 80 T CA -2.333 59.754 62.100 -0.021 0.000 1.008 80 T CB 1.733 70.587 68.868 -0.023 0.000 1.102 80 T HN 0.030 nan 8.240 nan 0.000 0.469 81 P HA 0.100 nan 4.420 nan 0.000 0.223 81 P C 0.005 177.296 177.300 -0.016 0.000 1.151 81 P CA 0.561 63.651 63.100 -0.016 0.000 0.787 81 P CB -0.021 31.670 31.700 -0.015 0.000 0.788 82 V N -1.644 118.260 119.914 -0.018 0.000 2.808 82 V HA 0.378 4.516 4.120 0.030 0.000 0.308 82 V C -0.346 175.737 176.094 -0.018 0.000 1.099 82 V CA -1.390 60.900 62.300 -0.017 0.000 0.920 82 V CB 1.685 33.499 31.823 -0.015 0.000 1.014 82 V HN -0.157 nan 8.190 nan 0.000 0.425 83 N N 2.918 121.607 118.700 -0.018 0.000 2.492 83 N HA 0.466 5.224 4.740 0.030 0.000 0.262 83 N C -0.747 174.753 175.510 -0.017 0.000 1.202 83 N CA 0.228 53.267 53.050 -0.019 0.000 0.926 83 N CB 1.384 39.860 38.487 -0.019 0.000 1.078 83 N HN 0.689 nan 8.380 nan 0.000 0.454 84 I N 2.980 123.540 120.570 -0.016 0.000 2.418 84 I HA 0.263 4.451 4.170 0.030 0.000 0.287 84 I C -0.279 175.831 176.117 -0.012 0.000 1.008 84 I CA -0.727 60.563 61.300 -0.016 0.000 1.104 84 I CB 1.557 39.545 38.000 -0.019 0.000 1.264 84 I HN 0.159 nan 8.210 nan 0.000 0.438 85 I N 5.655 126.218 120.570 -0.012 0.000 2.301 85 I HA 0.368 4.556 4.170 0.030 0.000 0.292 85 I C 0.882 176.993 176.117 -0.009 0.000 1.046 85 I CA 0.112 61.407 61.300 -0.009 0.000 1.282 85 I CB 0.474 38.469 38.000 -0.009 0.000 1.409 85 I HN 0.623 nan 8.210 nan 0.000 0.484 86 G N 5.878 114.675 108.800 -0.006 0.000 2.642 86 G HA2 0.411 4.389 3.960 0.030 0.000 0.291 86 G HA3 0.411 4.389 3.960 0.030 0.000 0.291 86 G C 0.839 175.737 174.900 -0.003 0.000 1.345 86 G CA -0.534 44.562 45.100 -0.006 0.000 1.043 86 G HN 0.550 nan 8.290 nan 0.000 0.528 87 R N 0.155 120.654 120.500 -0.002 0.000 2.148 87 R HA -0.111 4.247 4.340 0.030 0.000 0.227 87 R C 2.388 178.690 176.300 0.004 0.000 1.103 87 R CA 1.284 57.384 56.100 -0.000 0.000 0.983 87 R CB -0.163 30.138 30.300 0.001 0.000 0.874 87 R HN 0.686 nan 8.270 nan 0.000 0.451 88 N N 1.393 120.098 118.700 0.008 0.000 2.149 88 N HA -0.203 4.555 4.740 0.030 0.000 0.188 88 N C 1.530 177.048 175.510 0.013 0.000 1.019 88 N CA 1.543 54.601 53.050 0.013 0.000 0.857 88 N CB -0.280 38.218 38.487 0.019 0.000 0.997 88 N HN 0.301 nan 8.380 nan 0.000 0.426 89 L N -0.289 120.940 121.223 0.010 0.000 2.357 89 L HA 0.208 4.567 4.340 0.030 0.000 0.211 89 L C 2.471 179.343 176.870 0.003 0.000 1.075 89 L CA 0.028 54.874 54.840 0.010 0.000 0.830 89 L CB -0.205 41.860 42.059 0.011 0.000 0.996 89 L HN -0.011 nan 8.230 nan 0.000 0.467 90 L N 0.306 121.527 121.223 -0.004 0.000 2.079 90 L HA -0.197 4.161 4.340 0.030 0.000 0.210 90 L C 2.831 179.693 176.870 -0.012 0.000 1.081 90 L CA 1.988 56.819 54.840 -0.014 0.000 0.752 90 L CB -1.017 41.032 42.059 -0.016 0.000 0.896 90 L HN 0.445 nan 8.230 nan 0.000 0.433 91 T N -3.386 111.166 114.554 -0.003 0.000 2.833 91 T HA -0.236 4.133 4.350 0.030 0.000 0.269 91 T C 1.741 176.444 174.700 0.005 0.000 1.054 91 T CA 1.057 63.157 62.100 -0.000 0.000 1.135 91 T CB -0.307 68.564 68.868 0.004 0.000 0.869 91 T HN 0.400 nan 8.240 nan 0.000 0.466 92 Q N 0.883 120.689 119.800 0.010 0.000 2.297 92 Q HA 0.145 4.503 4.340 0.030 0.000 0.204 92 Q C 2.227 178.245 176.000 0.030 0.000 0.962 92 Q CA 1.098 56.913 55.803 0.021 0.000 0.879 92 Q CB -0.386 28.367 28.738 0.025 0.000 0.947 92 Q HN 0.857 nan 8.270 nan 0.000 0.462 93 I N -3.790 116.789 120.570 0.014 0.000 3.875 93 I HA 0.377 4.565 4.170 0.030 0.000 0.329 93 I C 0.708 176.804 176.117 -0.035 0.000 1.295 93 I CA 0.066 61.370 61.300 0.006 0.000 1.129 93 I CB -0.119 37.852 38.000 -0.047 0.000 1.008 93 I HN 0.050 nan 8.210 nan 0.000 0.413 97 L N 1.826 123.065 121.223 0.026 0.000 2.312 97 L HA 0.621 4.979 4.340 0.030 0.000 0.281 97 L C 0.121 177.041 176.870 0.083 0.000 1.070 97 L CA -0.790 54.091 54.840 0.068 0.000 0.805 97 L CB 0.927 43.054 42.059 0.112 0.000 1.174 97 L HN 0.637 nan 8.230 nan 0.000 0.434 98 N N 3.353 122.125 118.700 0.120 0.000 2.310 98 N HA 0.639 5.397 4.740 0.030 0.000 0.292 98 N C -1.292 174.353 175.510 0.224 0.000 1.049 98 N CA -0.301 52.796 53.050 0.079 0.000 0.849 98 N CB 2.831 41.331 38.487 0.023 0.000 1.532 98 N HN 0.398 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.037 0.000 2.286 99 F HA 0.000 4.518 4.527 -0.016 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574