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 1kjh_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.712 31.700 0.019 0.000 0.726 2 Q N 0.766 120.572 119.800 0.009 0.000 2.325 2 Q HA 0.657 4.996 4.340 -0.002 0.000 0.270 2 Q C -1.238 174.768 176.000 0.009 0.000 1.020 2 Q CA -0.625 55.181 55.803 0.006 0.000 0.785 2 Q CB 1.076 29.823 28.738 0.014 0.000 1.259 2 Q HN 0.385 nan 8.270 nan 0.000 0.452 3 I N 4.253 124.821 120.570 -0.004 0.000 2.330 3 I HA 0.259 4.428 4.170 -0.002 0.000 0.289 3 I C 0.480 176.584 176.117 -0.023 0.000 1.001 3 I CA -0.683 60.615 61.300 -0.003 0.000 1.193 3 I CB 1.614 39.607 38.000 -0.011 0.000 1.345 3 I HN 0.698 nan 8.210 nan 0.000 0.461 4 T N 3.808 118.357 114.554 -0.009 0.000 2.849 4 T HA 0.442 4.791 4.350 -0.002 0.000 0.284 4 T C 0.449 175.066 174.700 -0.138 0.000 1.004 4 T CA -0.608 61.434 62.100 -0.096 0.000 1.021 4 T CB 1.308 70.167 68.868 -0.014 0.000 1.013 4 T HN 0.467 nan 8.240 nan 0.000 0.527 5 L N 0.206 121.237 121.223 -0.320 0.000 3.017 5 L HA 0.323 4.662 4.340 -0.002 0.000 0.255 5 L C 0.993 177.753 176.870 -0.183 0.000 1.247 5 L CA -0.594 54.111 54.840 -0.224 0.000 1.038 5 L CB -0.332 41.594 42.059 -0.223 0.000 1.380 5 L HN 0.781 nan 8.230 nan 0.000 0.548 6 W N 1.308 122.601 121.300 -0.012 0.000 2.392 6 W HA -0.082 4.575 4.660 -0.005 0.000 0.279 6 W C 1.378 177.890 176.519 -0.012 0.000 1.225 6 W CA 0.383 57.720 57.345 -0.012 0.000 1.233 6 W CB 0.162 29.617 29.460 -0.009 0.000 1.122 6 W HN 0.107 nan 8.180 nan 0.000 0.561 7 K N 0.040 120.554 120.400 0.190 0.000 2.480 7 K HA 0.435 4.754 4.320 -0.002 0.000 0.258 7 K C -0.340 176.291 176.600 0.052 0.000 0.990 7 K CA -0.907 55.446 56.287 0.109 0.000 0.857 7 K CB 1.198 33.763 32.500 0.109 0.000 1.384 7 K HN -0.264 nan 8.250 nan 0.000 0.446 8 R N 1.921 122.440 120.500 0.032 0.000 2.537 8 R HA 0.036 4.375 4.340 -0.002 0.000 0.281 8 R C -1.855 174.452 176.300 0.011 0.000 0.988 8 R CA -0.929 55.178 56.100 0.012 0.000 1.077 8 R CB -0.012 30.293 30.300 0.007 0.000 0.932 8 R HN 0.459 nan 8.270 nan 0.000 0.409 9 P HA 0.034 nan 4.420 nan 0.000 0.237 9 P C -0.680 176.619 177.300 -0.002 0.000 1.788 9 P CA 0.259 63.357 63.100 -0.003 0.000 1.061 9 P CB 0.148 31.838 31.700 -0.016 0.000 1.967 10 L N 3.079 124.305 121.223 0.004 0.000 2.334 10 L HA 0.510 4.849 4.340 -0.002 0.000 0.277 10 L C 0.851 177.723 176.870 0.004 0.000 1.075 10 L CA -0.742 54.099 54.840 0.002 0.000 0.804 10 L CB 1.589 43.651 42.059 0.004 0.000 1.174 10 L HN 0.127 nan 8.230 nan 0.000 0.438 11 V N -0.865 119.050 119.914 0.002 0.000 3.159 11 V HA 0.574 4.693 4.120 -0.002 0.000 0.308 11 V C -0.261 175.835 176.094 0.005 0.000 1.190 11 V CA -0.674 61.628 62.300 0.005 0.000 1.037 11 V CB 1.916 33.740 31.823 0.003 0.000 1.060 11 V HN 0.630 nan 8.190 nan 0.000 0.437 12 T N 4.050 118.609 114.554 0.008 0.000 2.856 12 T HA 0.708 5.057 4.350 -0.002 0.000 0.292 12 T C -0.043 174.662 174.700 0.009 0.000 0.980 12 T CA 0.082 62.186 62.100 0.007 0.000 1.091 12 T CB 0.540 69.413 68.868 0.008 0.000 0.936 12 T HN 0.959 nan 8.240 nan 0.000 0.503 13 I N 0.357 120.930 120.570 0.004 0.000 2.740 13 I HA 0.773 4.942 4.170 -0.002 0.000 0.303 13 I C -0.451 175.666 176.117 0.001 0.000 1.044 13 I CA -1.380 59.923 61.300 0.005 0.000 1.064 13 I CB 2.193 40.194 38.000 0.001 0.000 1.249 13 I HN 0.417 nan 8.210 nan 0.000 0.433 14 R N 5.565 126.067 120.500 0.003 0.000 2.534 14 R HA 0.747 5.086 4.340 -0.002 0.000 0.301 14 R C -1.924 174.372 176.300 -0.007 0.000 0.961 14 R CA -0.638 55.461 56.100 -0.003 0.000 0.871 14 R CB 1.738 32.038 30.300 0.001 0.000 1.170 14 R HN 0.872 nan 8.270 nan 0.000 0.446 15 I N 5.238 125.799 120.570 -0.015 0.000 2.497 15 I HA 0.304 4.473 4.170 -0.002 0.000 0.284 15 I C 0.716 176.818 176.117 -0.025 0.000 1.060 15 I CA -0.245 61.041 61.300 -0.023 0.000 1.071 15 I CB 1.758 39.736 38.000 -0.037 0.000 1.216 15 I HN 1.072 nan 8.210 nan 0.000 0.442 16 G N 4.877 113.665 108.800 -0.019 0.000 2.561 16 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.289 16 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.289 16 G C 0.758 175.649 174.900 -0.015 0.000 1.169 16 G CA 0.288 45.377 45.100 -0.018 0.000 0.980 16 G HN 0.937 nan 8.290 nan 0.000 0.550 17 G N -0.246 108.545 108.800 -0.016 0.000 3.502 17 G HA2 0.471 4.430 3.960 -0.002 0.000 0.267 17 G HA3 0.471 4.430 3.960 -0.002 0.000 0.267 17 G C 0.368 175.259 174.900 -0.015 0.000 1.090 17 G CA 0.504 45.596 45.100 -0.013 0.000 0.795 17 G HN 0.516 nan 8.290 nan 0.000 0.535 18 Q N 0.412 120.200 119.800 -0.019 0.000 2.271 18 Q HA 0.510 4.848 4.340 -0.002 0.000 0.258 18 Q C -0.941 175.049 176.000 -0.017 0.000 0.936 18 Q CA -0.466 55.325 55.803 -0.021 0.000 0.909 18 Q CB 2.535 31.254 28.738 -0.031 0.000 1.253 18 Q HN 0.080 nan 8.270 nan 0.000 0.440 19 L N 2.443 123.658 121.223 -0.014 0.000 2.325 19 L HA 0.520 4.858 4.340 -0.002 0.000 0.278 19 L C -0.008 176.854 176.870 -0.012 0.000 1.023 19 L CA 0.055 54.889 54.840 -0.010 0.000 0.811 19 L CB 1.214 43.269 42.059 -0.007 0.000 1.249 19 L HN 0.370 nan 8.230 nan 0.000 0.431 20 K N 2.067 122.461 120.400 -0.010 0.000 2.546 20 K HA 0.385 4.704 4.320 -0.002 0.000 0.264 20 K C -1.401 175.194 176.600 -0.007 0.000 0.937 20 K CA -0.953 55.327 56.287 -0.011 0.000 0.833 20 K CB 2.487 34.977 32.500 -0.017 0.000 1.378 20 K HN 0.363 nan 8.250 nan 0.000 0.432 21 E N 1.253 121.449 120.200 -0.007 0.000 2.200 21 E HA 0.466 4.814 4.350 -0.002 0.000 0.283 21 E C -0.953 175.643 176.600 -0.006 0.000 1.015 21 E CA -0.306 56.092 56.400 -0.004 0.000 0.819 21 E CB 1.810 31.509 29.700 -0.003 0.000 1.081 21 E HN 0.637 nan 8.360 nan 0.000 0.397 22 A N 3.154 125.971 122.820 -0.005 0.000 2.454 22 A HA 0.545 4.863 4.320 -0.002 0.000 0.302 22 A C -1.218 176.362 177.584 -0.007 0.000 1.079 22 A CA -0.747 51.285 52.037 -0.007 0.000 0.731 22 A CB 1.211 20.206 19.000 -0.008 0.000 1.299 22 A HN 0.454 nan 8.150 nan 0.000 0.413 23 L N 1.637 122.854 121.223 -0.009 0.000 2.276 23 L HA 0.501 4.840 4.340 -0.002 0.000 0.286 23 L C -0.915 175.946 176.870 -0.014 0.000 1.061 23 L CA -0.496 54.338 54.840 -0.011 0.000 0.807 23 L CB 0.857 42.908 42.059 -0.012 0.000 1.177 23 L HN 0.550 nan 8.230 nan 0.000 0.429 24 L N 5.797 127.011 121.223 -0.016 0.000 2.433 24 L HA 0.252 4.591 4.340 -0.002 0.000 0.284 24 L C -0.004 176.854 176.870 -0.021 0.000 1.120 24 L CA 0.448 55.276 54.840 -0.020 0.000 0.879 24 L CB -0.791 41.254 42.059 -0.024 0.000 1.232 24 L HN 0.578 nan 8.230 nan 0.000 0.454 25 N N 1.151 119.839 118.700 -0.019 0.000 2.609 25 N HA 0.104 4.842 4.740 -0.002 0.000 0.234 25 N C 1.104 176.602 175.510 -0.020 0.000 1.001 25 N CA 0.014 53.052 53.050 -0.021 0.000 0.926 25 N CB 1.075 39.550 38.487 -0.020 0.000 1.130 25 N HN 0.594 nan 8.380 nan 0.000 0.510 26 T N -0.994 113.548 114.554 -0.021 0.000 3.072 26 T HA 0.023 4.372 4.350 -0.002 0.000 0.266 26 T C 1.431 176.121 174.700 -0.017 0.000 1.127 26 T CA 0.647 62.737 62.100 -0.016 0.000 1.107 26 T CB -0.044 68.816 68.868 -0.014 0.000 0.910 26 T HN 0.348 nan 8.240 nan 0.000 0.513 27 G N 0.386 109.173 108.800 -0.022 0.000 3.233 27 G HA2 0.560 4.518 3.960 -0.002 0.000 0.227 27 G HA3 0.560 4.518 3.960 -0.002 0.000 0.227 27 G C 0.247 175.132 174.900 -0.026 0.000 1.175 27 G CA -0.035 45.050 45.100 -0.025 0.000 0.781 27 G HN 0.796 nan 8.290 nan 0.000 0.542 28 A N 0.147 122.955 122.820 -0.021 0.000 2.330 28 A HA 0.561 4.880 4.320 -0.002 0.000 0.313 28 A C 0.521 178.098 177.584 -0.012 0.000 1.124 28 A CA -0.538 51.487 52.037 -0.021 0.000 0.774 28 A CB 1.177 20.165 19.000 -0.020 0.000 1.198 28 A HN 0.027 nan 8.150 nan 0.000 0.465 29 D N 0.884 121.279 120.400 -0.009 0.000 2.144 29 D HA -0.040 4.598 4.640 -0.002 0.000 0.200 29 D C 0.033 176.337 176.300 0.006 0.000 0.978 29 D CA 1.512 55.512 54.000 0.000 0.000 0.833 29 D CB 0.355 41.158 40.800 0.005 0.000 0.961 29 D HN 0.622 nan 8.370 nan 0.000 0.470 30 D N -0.613 119.790 120.400 0.006 0.000 2.497 30 D HA 0.277 4.916 4.640 -0.002 0.000 0.243 30 D C -0.474 175.833 176.300 0.011 0.000 1.039 30 D CA -0.328 53.681 54.000 0.014 0.000 1.052 30 D CB 1.934 42.748 40.800 0.024 0.000 1.344 30 D HN -0.257 nan 8.370 nan 0.000 0.553 31 T N 0.518 115.083 114.554 0.018 0.000 2.767 31 T HA 0.428 4.777 4.350 -0.002 0.000 0.284 31 T C -0.520 174.191 174.700 0.018 0.000 0.973 31 T CA -0.475 61.633 62.100 0.014 0.000 0.996 31 T CB 1.245 70.123 68.868 0.015 0.000 0.927 31 T HN 0.088 nan 8.240 nan 0.000 0.456 32 V N 5.951 125.870 119.914 0.008 0.000 2.638 32 V HA 0.686 4.805 4.120 -0.002 0.000 0.306 32 V C -1.384 174.709 176.094 -0.003 0.000 1.052 32 V CA -0.819 61.487 62.300 0.009 0.000 0.885 32 V CB 1.387 33.214 31.823 0.006 0.000 0.999 32 V HN 0.776 nan 8.190 nan 0.000 0.424 33 L N 4.674 125.892 121.223 -0.007 0.000 2.341 33 L HA 0.641 4.980 4.340 -0.002 0.000 0.267 33 L C -0.006 176.849 176.870 -0.026 0.000 1.009 33 L CA -0.651 54.177 54.840 -0.020 0.000 0.819 33 L CB 2.052 44.091 42.059 -0.033 0.000 1.323 33 L HN 0.650 nan 8.230 nan 0.000 0.425 34 E N 2.267 122.450 120.200 -0.028 0.000 2.313 34 E HA 0.079 4.428 4.350 -0.002 0.000 0.276 34 E C -0.560 176.016 176.600 -0.040 0.000 1.031 34 E CA -0.500 55.882 56.400 -0.030 0.000 0.857 34 E CB 0.777 30.463 29.700 -0.024 0.000 1.040 34 E HN 0.627 nan 8.360 nan 0.000 0.408 35 E N 3.987 124.161 120.200 -0.044 0.000 1.268 35 E HA -0.244 4.105 4.350 -0.002 0.000 0.362 35 E C -0.615 175.947 176.600 -0.064 0.000 0.598 35 E CA 0.894 57.261 56.400 -0.054 0.000 1.365 35 E CB -0.733 28.941 29.700 -0.042 0.000 0.354 35 E HN 0.512 nan 8.360 nan 0.000 0.382 36 M N 1.397 120.944 119.600 -0.088 0.000 2.363 36 M HA 0.258 4.737 4.480 -0.002 0.000 0.256 36 M C -1.930 174.277 176.300 -0.155 0.000 1.005 36 M CA -0.597 54.642 55.300 -0.103 0.000 0.890 36 M CB 1.006 33.547 32.600 -0.098 0.000 2.101 36 M HN 0.294 nan 8.290 nan 0.000 0.476 37 N N 4.108 122.732 118.700 -0.127 0.000 2.475 37 N HA 0.529 5.268 4.740 -0.002 0.000 0.267 37 N C -1.255 174.131 175.510 -0.207 0.000 1.169 37 N CA -0.185 52.781 53.050 -0.141 0.000 0.947 37 N CB 0.908 39.357 38.487 -0.064 0.000 1.061 37 N HN 0.476 nan 8.380 nan 0.000 0.466 38 L N 3.131 124.135 121.223 -0.365 0.000 2.341 38 L HA 0.607 4.945 4.340 -0.002 0.000 0.267 38 L C -1.959 174.819 176.870 -0.153 0.000 1.009 38 L CA -1.969 52.626 54.840 -0.408 0.000 0.819 38 L CB 1.813 43.342 42.059 -0.883 0.000 1.323 38 L HN 0.380 nan 8.230 nan 0.000 0.425 39 P HA 0.467 nan 4.420 nan 0.000 0.279 39 P C -0.189 177.239 177.300 0.213 0.000 1.252 39 P CA 0.110 63.268 63.100 0.097 0.000 0.811 39 P CB 1.607 33.338 31.700 0.053 0.000 1.035 40 G N -1.032 107.903 108.800 0.224 0.000 2.661 40 G HA2 0.292 4.250 3.960 -0.002 0.000 0.685 40 G HA3 0.292 4.250 3.960 -0.002 0.000 0.685 40 G C -0.423 174.638 174.900 0.267 0.000 1.298 40 G CA -0.298 44.936 45.100 0.223 0.000 0.855 40 G HN 0.700 nan 8.290 nan 0.000 0.560 41 K N 0.028 120.504 120.400 0.126 0.000 2.295 41 K HA 0.653 4.972 4.320 -0.002 0.000 0.270 41 K C 0.431 177.013 176.600 -0.030 0.000 1.011 41 K CA 0.777 57.057 56.287 -0.012 0.000 0.953 41 K CB 0.518 32.970 32.500 -0.081 0.000 0.956 41 K HN 1.890 nan 8.250 nan 0.000 0.477 42 W N -1.632 119.500 121.300 -0.280 0.000 3.032 42 W HA 0.715 5.375 4.660 -0.000 0.000 0.335 42 W C -0.469 175.879 176.519 -0.283 0.000 1.154 42 W CA -0.985 56.052 57.345 -0.513 0.000 1.204 42 W CB 0.412 29.185 29.460 -1.145 0.000 1.416 42 W HN 0.823 nan 8.180 nan 0.000 0.521 43 K N 2.542 122.960 120.400 0.031 0.000 2.207 43 K HA 0.718 5.037 4.320 -0.002 0.000 0.255 43 K C -3.067 173.658 176.600 0.207 0.000 0.941 43 K CA -1.706 54.580 56.287 -0.002 0.000 0.825 43 K CB 1.081 33.562 32.500 -0.032 0.000 1.119 43 K HN 0.317 nan 8.250 nan 0.000 0.430 44 P HA 0.311 nan 4.420 nan 0.000 0.271 44 P C -0.852 176.522 177.300 0.123 0.000 1.218 44 P CA -0.230 63.009 63.100 0.231 0.000 0.780 44 P CB 0.708 32.518 31.700 0.184 0.000 0.901 45 K N 1.993 122.460 120.400 0.112 0.000 2.551 45 K HA 0.560 4.879 4.320 -0.002 0.000 0.269 45 K C -1.440 175.218 176.600 0.098 0.000 0.949 45 K CA -0.704 55.637 56.287 0.089 0.000 0.849 45 K CB 1.317 33.868 32.500 0.085 0.000 1.411 45 K HN 0.301 nan 8.250 nan 0.000 0.432 46 M N 4.971 124.638 119.600 0.113 0.000 2.243 46 M HA 0.416 4.895 4.480 -0.002 0.000 0.324 46 M C -0.342 176.126 176.300 0.280 0.000 1.031 46 M CA -0.713 54.695 55.300 0.180 0.000 0.949 46 M CB 0.832 33.504 32.600 0.119 0.000 1.615 46 M HN 0.584 nan 8.290 nan 0.000 0.430 47 I N -0.388 120.340 120.570 0.264 0.000 2.646 47 I HA 0.967 5.136 4.170 -0.002 0.000 0.299 47 I C 0.059 176.111 176.117 -0.108 0.000 1.036 47 I CA -0.842 60.541 61.300 0.137 0.000 1.074 47 I CB 2.238 40.261 38.000 0.039 0.000 1.258 47 I HN 0.637 nan 8.210 nan 0.000 0.430 48 G N 2.580 111.073 108.800 -0.513 0.000 2.371 48 G HA2 0.681 4.640 3.960 -0.002 0.000 0.326 48 G HA3 0.681 4.640 3.960 -0.002 0.000 0.326 48 G C -0.409 174.173 174.900 -0.529 0.000 1.127 48 G CA -0.534 43.874 45.100 -1.153 0.000 0.885 48 G HN 1.051 nan 8.290 nan 0.000 0.477 49 G N 0.062 108.600 108.800 -0.436 0.000 3.209 49 G HA2 0.426 4.384 3.960 -0.002 0.000 0.236 49 G HA3 0.426 4.384 3.960 -0.002 0.000 0.236 49 G C 0.836 175.626 174.900 -0.184 0.000 1.329 49 G CA -0.622 44.342 45.100 -0.226 0.000 1.015 49 G HN 0.615 nan 8.290 nan 0.000 0.571 50 I N -0.236 120.268 120.570 -0.109 0.000 2.394 50 I HA 0.039 4.208 4.170 -0.002 0.000 0.251 50 I C 2.117 178.200 176.117 -0.056 0.000 1.136 50 I CA 1.616 62.871 61.300 -0.074 0.000 1.425 50 I CB 0.130 38.099 38.000 -0.051 0.000 1.079 50 I HN 0.497 nan 8.210 nan 0.000 0.425 51 G N -0.245 108.524 108.800 -0.053 0.000 3.020 51 G HA2 0.494 4.453 3.960 -0.002 0.000 0.217 51 G HA3 0.494 4.453 3.960 -0.002 0.000 0.217 51 G C 0.471 175.370 174.900 -0.001 0.000 1.144 51 G CA 0.512 45.599 45.100 -0.022 0.000 0.760 51 G HN 0.617 nan 8.290 nan 0.000 0.548 52 G N -0.911 107.869 108.800 -0.033 0.000 2.356 52 G HA2 0.333 4.292 3.960 -0.002 0.000 0.266 52 G HA3 0.333 4.292 3.960 -0.002 0.000 0.266 52 G C -1.670 173.208 174.900 -0.037 0.000 1.312 52 G CA -1.047 44.089 45.100 0.060 0.000 0.922 52 G HN 0.065 nan 8.290 nan 0.000 0.480 53 F N 0.599 120.552 119.950 0.005 0.000 2.507 53 F HA 0.829 5.356 4.527 -0.001 0.000 0.327 53 F C 0.868 176.672 175.800 0.006 0.000 1.068 53 F CA -0.735 57.269 58.000 0.006 0.000 0.965 53 F CB 1.950 40.954 39.000 0.008 0.000 1.192 53 F HN 0.600 nan 8.300 nan 0.000 0.476 54 I N -1.534 119.145 120.570 0.181 0.000 2.892 54 I HA 0.873 5.042 4.170 -0.002 0.000 0.306 54 I C -0.691 175.494 176.117 0.114 0.000 1.078 54 I CA -1.251 60.114 61.300 0.108 0.000 1.032 54 I CB 1.530 39.559 38.000 0.049 0.000 1.229 54 I HN 0.514 nan 8.210 nan 0.000 0.435 55 K N 3.548 123.995 120.400 0.079 0.000 2.156 55 K HA 0.813 5.132 4.320 -0.002 0.000 0.271 55 K C -0.557 176.071 176.600 0.045 0.000 0.995 55 K CA -0.090 56.239 56.287 0.070 0.000 0.890 55 K CB 1.263 33.799 32.500 0.059 0.000 1.073 55 K HN 1.090 nan 8.250 nan 0.000 0.454 56 V N -1.748 118.196 119.914 0.050 0.000 3.160 56 V HA 0.740 4.859 4.120 -0.002 0.000 0.310 56 V C -0.671 175.434 176.094 0.019 0.000 1.181 56 V CA -1.434 60.878 62.300 0.021 0.000 1.047 56 V CB 2.035 33.880 31.823 0.037 0.000 1.068 56 V HN 0.845 nan 8.190 nan 0.000 0.441 57 R N 1.273 121.748 120.500 -0.041 0.000 2.393 57 R HA 0.524 4.863 4.340 -0.002 0.000 0.310 57 R C -0.739 175.576 176.300 0.025 0.000 0.968 57 R CA -0.482 55.566 56.100 -0.087 0.000 0.867 57 R CB 1.842 31.808 30.300 -0.558 0.000 1.124 57 R HN 0.879 nan 8.270 nan 0.000 0.450 58 Q N 3.290 123.119 119.800 0.049 0.000 2.314 58 Q HA 0.237 4.576 4.340 -0.002 0.000 0.259 58 Q C -1.499 174.503 176.000 0.005 0.000 0.951 58 Q CA -0.467 55.380 55.803 0.075 0.000 0.909 58 Q CB 0.806 29.590 28.738 0.077 0.000 1.236 58 Q HN 0.518 nan 8.270 nan 0.000 0.444 59 Y N 2.026 122.394 120.300 0.114 0.000 2.393 59 Y HA 0.359 4.907 4.550 -0.003 0.000 0.341 59 Y C -0.092 175.853 175.900 0.075 0.000 0.988 59 Y CA -0.752 57.416 58.100 0.114 0.000 1.078 59 Y CB 1.651 40.163 38.460 0.086 0.000 1.203 59 Y HN 0.572 nan 8.280 nan 0.000 0.453 60 D N 1.881 122.406 120.400 0.208 0.000 2.326 60 D HA 0.162 4.801 4.640 -0.002 0.000 0.248 60 D C -0.426 175.941 176.300 0.112 0.000 1.001 60 D CA -0.342 53.736 54.000 0.129 0.000 0.961 60 D CB 1.237 42.088 40.800 0.086 0.000 1.183 60 D HN 0.475 nan 8.370 nan 0.000 0.502 61 Q N 0.218 120.064 119.800 0.077 0.000 2.439 61 Q HA -0.168 4.170 4.340 -0.002 0.000 0.325 61 Q C -0.555 175.479 176.000 0.057 0.000 1.372 61 Q CA 0.682 56.521 55.803 0.059 0.000 0.909 61 Q CB -1.174 27.595 28.738 0.052 0.000 1.167 61 Q HN 0.395 nan 8.270 nan 0.000 0.418 62 I N 1.209 121.812 120.570 0.055 0.000 2.315 62 I HA 0.277 4.445 4.170 -0.002 0.000 0.291 62 I C -1.899 174.231 176.117 0.022 0.000 1.006 62 I CA -2.355 58.966 61.300 0.034 0.000 1.265 62 I CB 1.009 39.023 38.000 0.024 0.000 1.387 62 I HN -0.129 nan 8.210 nan 0.000 0.475 63 P HA 0.262 nan 4.420 nan 0.000 0.276 63 P C -0.817 176.488 177.300 0.007 0.000 1.235 63 P CA -0.121 62.987 63.100 0.013 0.000 0.772 63 P CB 0.960 32.666 31.700 0.010 0.000 0.871 64 V N 2.784 122.705 119.914 0.012 0.000 2.623 64 V HA 0.315 4.434 4.120 -0.002 0.000 0.304 64 V C -0.157 175.949 176.094 0.021 0.000 1.054 64 V CA -0.662 61.645 62.300 0.011 0.000 0.882 64 V CB 1.998 33.828 31.823 0.010 0.000 1.002 64 V HN 0.468 nan 8.190 nan 0.000 0.424 65 E N 4.559 124.770 120.200 0.019 0.000 2.134 65 E HA 0.612 4.961 4.350 -0.002 0.000 0.278 65 E C -1.295 175.329 176.600 0.039 0.000 0.959 65 E CA -0.521 55.898 56.400 0.031 0.000 0.783 65 E CB 1.177 30.890 29.700 0.020 0.000 1.095 65 E HN 0.674 nan 8.360 nan 0.000 0.399 66 I N 4.900 125.509 120.570 0.066 0.000 2.390 66 I HA 0.182 4.350 4.170 -0.002 0.000 0.283 66 I C -0.232 175.949 176.117 0.107 0.000 1.016 66 I CA -0.894 60.443 61.300 0.060 0.000 1.151 66 I CB 1.190 39.211 38.000 0.035 0.000 1.293 66 I HN 0.738 nan 8.210 nan 0.000 0.458 67 C N 5.214 124.565 119.300 0.086 0.000 4.235 67 C HA -0.160 4.299 4.460 -0.002 0.000 0.301 67 C C 1.623 176.733 174.990 0.200 0.000 1.409 67 C CA 0.695 59.784 59.018 0.118 0.000 2.024 67 C CB -2.514 25.285 27.740 0.098 0.000 1.286 67 C HN 1.303 nan 8.230 nan 0.000 0.746 68 G N -0.996 107.869 108.800 0.108 0.000 2.179 68 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.260 68 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.260 68 G C -0.128 174.726 174.900 -0.076 0.000 0.977 68 G CA 0.580 45.691 45.100 0.019 0.000 0.641 68 G HN 0.893 nan 8.290 nan 0.000 0.533 69 H N 0.948 120.019 119.070 0.002 0.000 2.476 69 H HA 0.599 5.154 4.556 -0.002 0.000 0.328 69 H C 0.600 175.930 175.328 0.002 0.000 1.073 69 H CA 0.152 56.201 56.048 0.002 0.000 1.229 69 H CB 1.401 31.165 29.762 0.002 0.000 1.432 69 H HN 0.553 nan 8.280 nan 0.000 0.477 70 K N 1.644 122.084 120.400 0.067 0.000 2.249 70 K HA 0.685 5.004 4.320 -0.002 0.000 0.280 70 K C -0.428 176.206 176.600 0.056 0.000 1.033 70 K CA -0.195 56.119 56.287 0.045 0.000 0.946 70 K CB 1.010 33.520 32.500 0.016 0.000 1.005 70 K HN 0.775 nan 8.250 nan 0.000 0.469 71 A N 1.616 124.462 122.820 0.043 0.000 2.520 71 A HA 0.812 5.131 4.320 -0.002 0.000 0.298 71 A C -1.192 176.409 177.584 0.028 0.000 1.051 71 A CA -0.589 51.471 52.037 0.038 0.000 0.690 71 A CB 1.138 20.161 19.000 0.038 0.000 1.281 71 A HN 1.261 nan 8.150 nan 0.000 0.402 72 I N 1.450 122.037 120.570 0.027 0.000 2.534 72 I HA 0.778 4.947 4.170 -0.002 0.000 0.288 72 I C -0.027 176.108 176.117 0.030 0.000 1.077 72 I CA 0.207 61.523 61.300 0.027 0.000 1.051 72 I CB 1.914 39.929 38.000 0.025 0.000 1.234 72 I HN 1.210 nan 8.210 nan 0.000 0.425 73 G N 3.787 112.608 108.800 0.035 0.000 2.341 73 G HA2 0.231 4.190 3.960 -0.002 0.000 0.299 73 G HA3 0.231 4.190 3.960 -0.002 0.000 0.299 73 G C -1.284 173.648 174.900 0.053 0.000 1.274 73 G CA -0.587 44.537 45.100 0.040 0.000 0.853 73 G HN 0.453 nan 8.290 nan 0.000 0.493 74 T N 0.371 114.959 114.554 0.057 0.000 2.870 74 T HA 0.477 4.826 4.350 -0.002 0.000 0.300 74 T C -0.134 174.611 174.700 0.076 0.000 0.989 74 T CA 0.138 62.285 62.100 0.077 0.000 1.139 74 T CB 1.187 70.096 68.868 0.069 0.000 0.920 74 T HN 0.601 nan 8.240 nan 0.000 0.537 75 V N 5.118 125.096 119.914 0.107 0.000 2.531 75 V HA 0.434 4.553 4.120 -0.002 0.000 0.301 75 V C -0.139 176.041 176.094 0.144 0.000 1.034 75 V CA -0.885 61.469 62.300 0.089 0.000 0.865 75 V CB 1.644 33.495 31.823 0.046 0.000 0.995 75 V HN 0.715 nan 8.190 nan 0.000 0.424 76 L N 4.767 126.051 121.223 0.102 0.000 2.343 76 L HA 0.748 5.087 4.340 -0.002 0.000 0.275 76 L C -0.709 176.212 176.870 0.085 0.000 1.056 76 L CA -0.875 54.033 54.840 0.114 0.000 0.804 76 L CB 1.886 43.988 42.059 0.072 0.000 1.203 76 L HN 0.330 nan 8.230 nan 0.000 0.440 77 V N 1.275 121.245 119.914 0.094 0.000 2.525 77 V HA 0.901 5.020 4.120 -0.002 0.000 0.299 77 V C 0.202 176.291 176.094 -0.008 0.000 1.034 77 V CA -0.277 62.041 62.300 0.030 0.000 0.863 77 V CB 1.314 33.154 31.823 0.029 0.000 0.999 77 V HN 1.004 nan 8.190 nan 0.000 0.423 78 G N 4.758 113.548 108.800 -0.017 0.000 2.489 78 G HA2 0.539 4.498 3.960 -0.002 0.000 0.305 78 G HA3 0.539 4.498 3.960 -0.002 0.000 0.305 78 G C -3.122 171.767 174.900 -0.018 0.000 1.311 78 G CA -0.626 44.460 45.100 -0.022 0.000 0.813 78 G HN 0.385 nan 8.290 nan 0.000 0.480 79 P HA 0.171 nan 4.420 nan 0.000 0.226 79 P C 0.125 177.419 177.300 -0.009 0.000 1.783 79 P CA 0.325 63.419 63.100 -0.011 0.000 0.980 79 P CB -0.130 31.566 31.700 -0.006 0.000 1.967 80 T N 2.161 116.708 114.554 -0.012 0.000 2.856 80 T HA 0.259 4.608 4.350 -0.002 0.000 0.292 80 T C -1.074 173.617 174.700 -0.014 0.000 0.980 80 T CA -2.062 60.030 62.100 -0.013 0.000 1.091 80 T CB 0.766 69.626 68.868 -0.014 0.000 0.936 80 T HN 0.083 nan 8.240 nan 0.000 0.503 81 P HA 0.065 nan 4.420 nan 0.000 0.226 81 P C -0.161 177.132 177.300 -0.013 0.000 1.153 81 P CA 0.427 63.519 63.100 -0.012 0.000 0.777 81 P CB 0.213 31.906 31.700 -0.013 0.000 0.794 82 V N 0.212 120.118 119.914 -0.014 0.000 2.888 82 V HA 0.233 4.352 4.120 -0.002 0.000 0.309 82 V C -0.225 175.861 176.094 -0.014 0.000 1.114 82 V CA -1.084 61.208 62.300 -0.013 0.000 0.940 82 V CB 2.042 33.858 31.823 -0.013 0.000 1.021 82 V HN -0.095 nan 8.190 nan 0.000 0.426 83 N N 3.291 121.983 118.700 -0.013 0.000 2.483 83 N HA 0.427 5.166 4.740 -0.002 0.000 0.264 83 N C -0.787 174.716 175.510 -0.012 0.000 1.197 83 N CA 0.288 53.330 53.050 -0.014 0.000 0.927 83 N CB 1.147 39.626 38.487 -0.014 0.000 1.065 83 N HN 0.549 nan 8.380 nan 0.000 0.461 84 I N 2.784 123.348 120.570 -0.011 0.000 2.465 84 I HA 0.311 4.479 4.170 -0.002 0.000 0.291 84 I C -0.282 175.830 176.117 -0.008 0.000 1.014 84 I CA -0.765 60.528 61.300 -0.011 0.000 1.093 84 I CB 1.942 39.934 38.000 -0.013 0.000 1.267 84 I HN 0.155 nan 8.210 nan 0.000 0.431 85 I N 5.100 125.665 120.570 -0.009 0.000 2.328 85 I HA 0.358 4.527 4.170 -0.002 0.000 0.287 85 I C 0.780 176.892 176.117 -0.007 0.000 1.012 85 I CA 0.014 61.310 61.300 -0.006 0.000 1.195 85 I CB 0.681 38.676 38.000 -0.008 0.000 1.350 85 I HN 0.627 nan 8.210 nan 0.000 0.464 86 G N 5.561 114.359 108.800 -0.003 0.000 2.535 86 G HA2 0.352 4.311 3.960 -0.002 0.000 0.303 86 G HA3 0.352 4.311 3.960 -0.002 0.000 0.303 86 G C 0.910 175.809 174.900 -0.002 0.000 1.237 86 G CA -0.513 44.585 45.100 -0.003 0.000 0.986 86 G HN 0.575 nan 8.290 nan 0.000 0.494 87 R N 0.128 120.627 120.500 -0.002 0.000 2.170 87 R HA -0.153 4.185 4.340 -0.002 0.000 0.242 87 R C 2.376 178.678 176.300 0.004 0.000 1.145 87 R CA 1.500 57.599 56.100 -0.001 0.000 0.984 87 R CB -0.151 30.149 30.300 0.000 0.000 0.869 87 R HN 0.716 nan 8.270 nan 0.000 0.455 88 N N 1.066 119.771 118.700 0.008 0.000 2.223 88 N HA -0.187 4.552 4.740 -0.002 0.000 0.185 88 N C 1.509 177.027 175.510 0.013 0.000 1.016 88 N CA 1.427 54.485 53.050 0.013 0.000 0.863 88 N CB -0.208 38.291 38.487 0.020 0.000 0.983 88 N HN 0.307 nan 8.380 nan 0.000 0.429 89 L N -0.247 120.982 121.223 0.010 0.000 2.470 89 L HA 0.234 4.573 4.340 -0.002 0.000 0.219 89 L C 2.384 179.255 176.870 0.002 0.000 1.071 89 L CA -0.018 54.828 54.840 0.010 0.000 0.850 89 L CB -0.092 41.974 42.059 0.011 0.000 1.040 89 L HN -0.014 nan 8.230 nan 0.000 0.475 90 L N 0.266 121.486 121.223 -0.005 0.000 2.083 90 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 90 L C 2.801 179.662 176.870 -0.015 0.000 1.083 90 L CA 1.933 56.763 54.840 -0.017 0.000 0.752 90 L CB -0.964 41.084 42.059 -0.018 0.000 0.899 90 L HN 0.447 nan 8.230 nan 0.000 0.433 91 T N -3.384 111.167 114.554 -0.005 0.000 2.788 91 T HA -0.238 4.111 4.350 -0.002 0.000 0.268 91 T C 1.744 176.446 174.700 0.004 0.000 1.044 91 T CA 1.012 63.111 62.100 -0.001 0.000 1.139 91 T CB -0.295 68.575 68.868 0.004 0.000 0.867 91 T HN 0.377 nan 8.240 nan 0.000 0.454 92 Q N 0.912 120.718 119.800 0.009 0.000 2.291 92 Q HA 0.116 4.455 4.340 -0.002 0.000 0.205 92 Q C 2.211 178.229 176.000 0.031 0.000 0.970 92 Q CA 1.169 56.984 55.803 0.021 0.000 0.876 92 Q CB -0.423 28.330 28.738 0.025 0.000 0.935 92 Q HN 0.858 nan 8.270 nan 0.000 0.455 93 I N -4.443 116.134 120.570 0.011 0.000 3.875 93 I HA 0.390 4.559 4.170 -0.002 0.000 0.329 93 I C 0.737 176.831 176.117 -0.038 0.000 1.295 93 I CA 0.324 61.625 61.300 0.001 0.000 1.129 93 I CB 0.032 37.981 38.000 -0.085 0.000 1.008 93 I HN 0.099 nan 8.210 nan 0.000 0.413 94 G N 1.741 110.532 108.800 -0.016 0.000 2.198 94 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.257 94 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.257 94 G C 0.154 175.030 174.900 -0.040 0.000 1.042 94 G CA 0.127 45.217 45.100 -0.017 0.000 0.791 94 G HN 0.621 nan 8.290 nan 0.000 0.502 95 C N 1.899 121.170 119.300 -0.048 0.000 2.514 95 C HA 0.845 5.304 4.460 -0.002 0.000 0.392 95 C C 1.116 176.089 174.990 -0.028 0.000 1.294 95 C CA 0.716 59.703 59.018 -0.050 0.000 1.957 95 C CB -0.293 27.413 27.740 -0.057 0.000 2.541 95 C HN 1.128 nan 8.230 nan 0.000 0.569 96 T N 4.575 119.115 114.554 -0.023 0.000 2.901 96 T HA 0.617 4.966 4.350 -0.002 0.000 0.293 96 T C -0.874 173.826 174.700 0.001 0.000 1.084 96 T CA -0.807 61.286 62.100 -0.011 0.000 1.008 96 T CB 1.030 69.889 68.868 -0.014 0.000 1.170 96 T HN 0.622 nan 8.240 nan 0.000 0.509 97 L N 1.795 123.031 121.223 0.021 0.000 2.309 97 L HA 0.602 4.941 4.340 -0.002 0.000 0.282 97 L C -0.616 176.298 176.870 0.073 0.000 1.036 97 L CA -0.846 54.032 54.840 0.062 0.000 0.806 97 L CB 1.266 43.387 42.059 0.103 0.000 1.220 97 L HN 0.763 nan 8.230 nan 0.000 0.429 98 N N 3.264 122.027 118.700 0.105 0.000 2.310 98 N HA 0.749 5.488 4.740 -0.002 0.000 0.292 98 N C -1.196 174.423 175.510 0.182 0.000 1.049 98 N CA -0.513 52.568 53.050 0.052 0.000 0.849 98 N CB 2.099 40.586 38.487 0.001 0.000 1.532 98 N HN 0.424 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574