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 2rdk_1_A DATA FIRST_RESID 2 DATA SEQUENCE GNFSQAcYNS AIQGSVLTST cIRTNGGYNT SSIDLNSVIE NVDGSLKWQG DATA SEQUENCE SNFIETcRNT QLAGSSELAA EcKTRAQQFV STKINLDDHI AAIDGTLKYE DATA SEQUENCE L 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.908 174.900 0.013 0.000 0.946 2 G CA 0.000 45.058 45.100 -0.069 0.000 0.502 3 N N -0.009 118.708 118.700 0.029 0.000 2.747 3 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 3 N C 1.138 176.633 175.510 -0.024 0.000 1.107 3 N CA 1.233 54.271 53.050 -0.021 0.000 0.707 3 N CB -1.571 36.889 38.487 -0.046 0.000 1.054 3 N HN 0.902 nan 8.380 nan 0.000 0.555 4 F N 0.683 120.637 119.950 0.007 0.000 2.192 4 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 4 F C 2.213 178.031 175.800 0.031 0.000 1.079 4 F CA 1.480 59.493 58.000 0.021 0.000 1.303 4 F CB -0.889 38.132 39.000 0.034 0.000 1.024 4 F HN 0.167 nan 8.300 nan 0.000 0.494 5 S N -0.260 114.731 115.700 -1.182 0.000 2.474 5 S HA -0.191 4.279 4.470 -0.000 0.000 0.235 5 S C 1.720 176.123 174.600 -0.328 0.000 0.997 5 S CA 1.064 58.702 58.200 -0.937 0.000 0.949 5 S CB -0.759 61.938 63.200 -0.840 0.000 0.766 5 S HN 0.740 nan 8.310 nan 0.000 0.517 6 Q N 0.318 119.992 119.800 -0.211 0.000 2.331 6 Q HA 0.261 4.601 4.340 -0.000 0.000 0.203 6 Q C 2.146 178.135 176.000 -0.018 0.000 0.944 6 Q CA 0.983 56.734 55.803 -0.087 0.000 0.892 6 Q CB -0.173 28.525 28.738 -0.066 0.000 0.983 6 Q HN 0.790 nan 8.270 nan 0.000 0.482 7 A N -0.644 122.178 122.820 0.005 0.000 2.220 7 A HA 0.131 4.451 4.320 -0.000 0.000 0.211 7 A C 0.627 178.286 177.584 0.125 0.000 1.176 7 A CA -0.024 52.056 52.037 0.072 0.000 0.834 7 A CB 0.393 19.441 19.000 0.080 0.000 0.868 7 A HN 0.296 nan 8.150 nan 0.000 0.488 8 c N -1.904 116.762 118.600 0.110 0.000 2.971 8 c HA 0.848 5.418 4.570 -0.000 0.000 0.310 8 c C -0.790 173.396 174.090 0.159 0.000 1.285 8 c CA -0.934 55.460 56.329 0.107 0.000 1.593 8 c CB 0.985 43.605 42.510 0.184 0.000 2.076 8 c HN 0.620 nan 8.230 nan 0.000 0.472 9 Y N -1.460 118.871 120.300 0.051 0.000 2.689 9 Y HA 0.586 5.135 4.550 -0.001 0.000 0.333 9 Y C -0.051 175.870 175.900 0.035 0.000 1.208 9 Y CA -1.076 57.036 58.100 0.020 0.000 1.055 9 Y CB 0.260 38.708 38.460 -0.020 0.000 1.304 9 Y HN 0.616 nan 8.280 nan 0.000 0.455 10 N N -0.707 118.104 118.700 0.184 0.000 2.725 10 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 10 N C -0.893 174.646 175.510 0.049 0.000 1.103 10 N CA 0.906 54.014 53.050 0.096 0.000 0.707 10 N CB -1.482 37.051 38.487 0.076 0.000 1.043 10 N HN 0.678 nan 8.380 nan 0.000 0.553 11 S N -0.118 115.634 115.700 0.086 0.000 2.579 11 S HA 0.636 5.106 4.470 -0.000 0.000 0.275 11 S C 0.752 175.406 174.600 0.090 0.000 1.345 11 S CA 0.203 58.471 58.200 0.115 0.000 1.031 11 S CB 1.671 65.013 63.200 0.236 0.000 0.892 11 S HN 0.565 nan 8.310 nan 0.000 0.529 12 A N 1.785 124.650 122.820 0.074 0.000 2.594 12 A HA 0.745 5.065 4.320 -0.000 0.000 0.295 12 A C -1.232 176.384 177.584 0.052 0.000 1.071 12 A CA -0.688 51.385 52.037 0.059 0.000 0.685 12 A CB 0.988 20.012 19.000 0.041 0.000 1.285 12 A HN 0.707 nan 8.150 nan 0.000 0.405 13 I N 1.845 122.447 120.570 0.053 0.000 2.433 13 I HA 0.426 4.596 4.170 -0.000 0.000 0.292 13 I C -0.673 175.470 176.117 0.043 0.000 1.001 13 I CA -0.536 60.795 61.300 0.052 0.000 1.119 13 I CB 2.051 40.090 38.000 0.065 0.000 1.289 13 I HN 0.746 nan 8.210 nan 0.000 0.438 14 Q N 5.855 125.677 119.800 0.038 0.000 2.290 14 Q HA 0.517 4.857 4.340 -0.000 0.000 0.269 14 Q C 0.146 176.162 176.000 0.026 0.000 1.016 14 Q CA -0.445 55.375 55.803 0.028 0.000 0.754 14 Q CB 2.053 30.801 28.738 0.017 0.000 1.247 14 Q HN 0.863 nan 8.270 nan 0.000 0.451 15 G N 3.473 112.287 108.800 0.025 0.000 2.629 15 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.313 15 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.313 15 G C 0.560 175.485 174.900 0.041 0.000 1.217 15 G CA 1.020 46.125 45.100 0.008 0.000 0.994 15 G HN 1.292 nan 8.290 nan 0.000 0.549 16 S N -0.757 114.944 115.700 0.002 0.000 2.557 16 S HA 0.560 5.030 4.470 -0.000 0.000 0.223 16 S C 0.395 175.049 174.600 0.090 0.000 0.969 16 S CA 0.675 58.924 58.200 0.080 0.000 0.927 16 S CB 0.756 63.889 63.200 -0.111 0.000 0.806 16 S HN 1.061 nan 8.310 nan 0.000 0.489 17 V N 2.895 122.836 119.914 0.045 0.000 2.407 17 V HA 0.451 4.571 4.120 -0.000 0.000 0.278 17 V C -0.272 175.837 176.094 0.025 0.000 1.037 17 V CA -0.816 61.501 62.300 0.028 0.000 0.900 17 V CB 1.227 33.055 31.823 0.008 0.000 0.983 17 V HN 0.538 nan 8.190 nan 0.000 0.459 18 L N 5.571 126.796 121.223 0.003 0.000 2.276 18 L HA 0.601 4.941 4.340 -0.000 0.000 0.286 18 L C 0.188 177.033 176.870 -0.042 0.000 1.061 18 L CA 0.886 55.708 54.840 -0.031 0.000 0.807 18 L CB 1.529 43.522 42.059 -0.110 0.000 1.177 18 L HN 0.726 nan 8.230 nan 0.000 0.429 19 T N 3.595 118.139 114.554 -0.018 0.000 2.855 19 T HA 0.754 5.104 4.350 -0.000 0.000 0.281 19 T C -0.874 173.823 174.700 -0.005 0.000 1.007 19 T CA -0.230 61.862 62.100 -0.014 0.000 1.009 19 T CB 0.930 69.798 68.868 0.000 0.000 0.983 19 T HN 0.795 nan 8.240 nan 0.000 0.455 20 S N 1.640 117.331 115.700 -0.016 0.000 2.567 20 S HA 0.586 5.056 4.470 -0.000 0.000 0.270 20 S C -1.353 173.197 174.600 -0.084 0.000 1.152 20 S CA -0.601 57.591 58.200 -0.014 0.000 0.835 20 S CB 1.788 65.043 63.200 0.093 0.000 1.115 20 S HN 0.750 nan 8.310 nan 0.000 0.459 21 T N 2.516 116.923 114.554 -0.244 0.000 2.758 21 T HA 0.581 4.931 4.350 -0.000 0.000 0.285 21 T C -0.740 173.693 174.700 -0.445 0.000 0.981 21 T CA -0.261 61.609 62.100 -0.383 0.000 0.965 21 T CB -0.087 68.380 68.868 -0.667 0.000 0.927 21 T HN 0.646 nan 8.240 nan 0.000 0.448 22 c N 3.368 121.892 118.600 -0.127 0.000 2.561 22 c HA 0.576 5.146 4.570 -0.000 0.000 0.319 22 c C 0.689 174.848 174.090 0.115 0.000 1.198 22 c CA -1.291 55.041 56.329 0.005 0.000 1.665 22 c CB 0.760 43.307 42.510 0.060 0.000 2.258 22 c HN 0.955 nan 8.230 nan 0.000 0.493 23 I N 2.678 123.347 120.570 0.166 0.000 2.710 23 I HA 0.157 4.326 4.170 -0.000 0.000 0.286 23 I C 0.357 176.551 176.117 0.129 0.000 1.181 23 I CA 0.589 62.003 61.300 0.190 0.000 1.430 23 I CB 0.209 38.310 38.000 0.168 0.000 1.367 23 I HN 0.660 nan 8.210 nan 0.000 0.577 24 R N 3.821 124.393 120.500 0.121 0.000 2.604 24 R HA 0.245 4.585 4.340 -0.000 0.000 0.287 24 R C 1.174 177.509 176.300 0.059 0.000 0.970 24 R CA -0.042 56.101 56.100 0.071 0.000 0.946 24 R CB 1.560 31.887 30.300 0.045 0.000 1.127 24 R HN 0.758 nan 8.270 nan 0.000 0.473 25 T N -1.638 112.941 114.554 0.041 0.000 2.929 25 T HA -0.160 4.190 4.350 -0.000 0.000 0.271 25 T C 1.256 175.973 174.700 0.028 0.000 1.085 25 T CA 1.450 63.570 62.100 0.033 0.000 1.125 25 T CB -0.241 68.641 68.868 0.024 0.000 0.874 25 T HN 0.668 nan 8.240 nan 0.000 0.494 26 N N 1.677 120.390 118.700 0.023 0.000 2.521 26 N HA 0.204 4.944 4.740 -0.000 0.000 0.188 26 N C 1.548 177.070 175.510 0.021 0.000 1.146 26 N CA 0.930 53.989 53.050 0.015 0.000 0.893 26 N CB -0.565 37.924 38.487 0.003 0.000 0.975 26 N HN 0.683 nan 8.380 nan 0.000 0.451 27 G N -2.244 106.579 108.800 0.038 0.000 2.238 27 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 27 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 27 G C 0.452 175.402 174.900 0.083 0.000 0.996 27 G CA 0.025 45.157 45.100 0.054 0.000 0.632 27 G HN 0.788 nan 8.290 nan 0.000 0.503 28 G N -0.393 108.438 108.800 0.052 0.000 2.531 28 G HA2 0.762 4.722 3.960 -0.000 0.000 0.253 28 G HA3 0.762 4.722 3.960 -0.000 0.000 0.253 28 G C -0.235 174.752 174.900 0.145 0.000 1.439 28 G CA -0.077 45.038 45.100 0.025 0.000 1.056 28 G HN 1.414 nan 8.290 nan 0.000 0.555 29 Y N -2.699 117.639 120.300 0.064 0.000 2.625 29 Y HA 0.726 5.276 4.550 -0.001 0.000 0.338 29 Y C -0.984 174.934 175.900 0.029 0.000 1.123 29 Y CA -1.719 56.420 58.100 0.066 0.000 1.046 29 Y CB 1.583 40.116 38.460 0.122 0.000 1.299 29 Y HN 0.557 nan 8.280 nan 0.000 0.464 30 N N -0.263 118.546 118.700 0.183 0.000 2.260 30 N HA 0.352 5.092 4.740 -0.000 0.000 0.293 30 N C -1.796 173.767 175.510 0.088 0.000 1.058 30 N CA -0.419 52.684 53.050 0.088 0.000 0.824 30 N CB 2.486 40.995 38.487 0.036 0.000 1.551 30 N HN 0.897 nan 8.380 nan 0.000 0.475 31 T N 1.431 116.030 114.554 0.074 0.000 2.780 31 T HA 0.609 4.959 4.350 -0.000 0.000 0.294 31 T C -0.462 174.248 174.700 0.016 0.000 0.949 31 T CA -0.061 62.058 62.100 0.032 0.000 1.074 31 T CB -0.271 68.622 68.868 0.042 0.000 0.910 31 T HN 0.618 nan 8.240 nan 0.000 0.501 32 S N 3.147 118.848 115.700 0.002 0.000 2.720 32 S HA 0.890 5.359 4.470 -0.000 0.000 0.287 32 S C -0.798 173.794 174.600 -0.012 0.000 1.168 32 S CA -0.696 57.504 58.200 -0.001 0.000 0.832 32 S CB 1.708 64.910 63.200 0.003 0.000 1.166 32 S HN 1.015 nan 8.310 nan 0.000 0.493 33 S N -0.023 115.669 115.700 -0.013 0.000 2.579 33 S HA 0.827 5.297 4.470 -0.000 0.000 0.272 33 S C -1.181 173.408 174.600 -0.020 0.000 1.141 33 S CA -0.797 57.391 58.200 -0.020 0.000 0.843 33 S CB 1.324 64.519 63.200 -0.010 0.000 1.122 33 S HN 1.245 nan 8.310 nan 0.000 0.468 34 I N 1.063 121.619 120.570 -0.024 0.000 2.692 34 I HA 0.412 4.582 4.170 -0.000 0.000 0.293 34 I C -1.870 174.251 176.117 0.006 0.000 1.200 34 I CA -0.449 60.846 61.300 -0.008 0.000 1.036 34 I CB 2.065 40.059 38.000 -0.010 0.000 1.258 34 I HN 0.839 nan 8.210 nan 0.000 0.421 35 D N 7.057 127.465 120.400 0.013 0.000 2.374 35 D HA 0.221 4.861 4.640 -0.000 0.000 0.240 35 D C 0.908 177.240 176.300 0.054 0.000 1.229 35 D CA 0.050 54.063 54.000 0.022 0.000 0.895 35 D CB 0.881 41.681 40.800 -0.000 0.000 1.046 35 D HN 0.519 nan 8.370 nan 0.000 0.498 36 L N 3.354 124.642 121.223 0.108 0.000 2.362 36 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 36 L C 1.877 178.910 176.870 0.271 0.000 1.134 36 L CA 0.283 55.232 54.840 0.181 0.000 0.807 36 L CB -0.372 41.809 42.059 0.203 0.000 0.927 36 L HN 0.350 nan 8.230 nan 0.000 0.447 37 N N 0.103 118.922 118.700 0.198 0.000 2.443 37 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 37 N C 1.980 177.524 175.510 0.057 0.000 1.037 37 N CA 1.237 54.344 53.050 0.095 0.000 0.896 37 N CB 0.042 38.439 38.487 -0.151 0.000 0.959 37 N HN 0.354 nan 8.380 nan 0.000 0.442 38 S N -1.293 114.418 115.700 0.019 0.000 2.453 38 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 38 S C 1.531 176.083 174.600 -0.081 0.000 1.005 38 S CA 1.130 59.307 58.200 -0.039 0.000 0.949 38 S CB -0.223 62.938 63.200 -0.065 0.000 0.774 38 S HN 0.201 nan 8.310 nan 0.000 0.510 39 V N -2.778 117.106 119.914 -0.049 0.000 3.382 39 V HA 0.571 4.691 4.120 -0.000 0.000 0.296 39 V C -0.057 176.078 176.094 0.068 0.000 1.529 39 V CA -0.643 61.587 62.300 -0.116 0.000 1.048 39 V CB -0.445 31.114 31.823 -0.440 0.000 0.878 39 V HN 0.381 nan 8.190 nan 0.000 0.442 40 I N 1.318 121.915 120.570 0.046 0.000 2.465 40 I HA 0.602 4.772 4.170 -0.000 0.000 0.291 40 I C -0.530 175.617 176.117 0.049 0.000 1.014 40 I CA -0.332 60.900 61.300 -0.114 0.000 1.093 40 I CB 2.393 40.103 38.000 -0.483 0.000 1.267 40 I HN 0.200 nan 8.210 nan 0.000 0.431 41 E N 4.597 124.777 120.200 -0.034 0.000 2.227 41 E HA 0.275 4.625 4.350 -0.000 0.000 0.268 41 E C -0.962 175.639 176.600 0.002 0.000 0.907 41 E CA -0.851 55.574 56.400 0.041 0.000 0.786 41 E CB 1.657 31.367 29.700 0.017 0.000 1.191 41 E HN 0.510 nan 8.360 nan 0.000 0.411 42 N N 3.277 122.018 118.700 0.068 0.000 2.415 42 N HA 0.127 4.867 4.740 -0.000 0.000 0.246 42 N C -1.607 173.898 175.510 -0.007 0.000 1.078 42 N CA -0.226 52.839 53.050 0.026 0.000 0.942 42 N CB 0.953 39.479 38.487 0.066 0.000 1.140 42 N HN 0.159 nan 8.380 nan 0.000 0.501 43 V N 3.918 123.815 119.914 -0.028 0.000 2.294 43 V HA 0.185 4.304 4.120 -0.000 0.000 0.272 43 V C 0.346 176.421 176.094 -0.031 0.000 1.027 43 V CA -0.611 61.674 62.300 -0.024 0.000 0.823 43 V CB 0.363 32.175 31.823 -0.019 0.000 1.030 43 V HN 0.827 nan 8.190 nan 0.000 0.457 44 D N 4.335 124.714 120.400 -0.035 0.000 2.751 44 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 44 D C 1.271 177.542 176.300 -0.049 0.000 1.149 44 D CA 2.108 56.083 54.000 -0.042 0.000 0.682 44 D CB -1.074 39.708 40.800 -0.030 0.000 1.068 44 D HN 1.267 nan 8.370 nan 0.000 0.429 45 G N -2.122 106.644 108.800 -0.057 0.000 2.213 45 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.236 45 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.236 45 G C 0.357 175.234 174.900 -0.038 0.000 0.991 45 G CA 0.303 45.371 45.100 -0.055 0.000 0.629 45 G HN 0.756 nan 8.290 nan 0.000 0.517 46 S N 0.824 116.497 115.700 -0.044 0.000 2.462 46 S HA 0.677 5.147 4.470 -0.000 0.000 0.294 46 S C 0.378 174.922 174.600 -0.095 0.000 1.144 46 S CA -0.608 57.557 58.200 -0.059 0.000 1.088 46 S CB 1.423 64.595 63.200 -0.047 0.000 1.009 46 S HN 0.441 nan 8.310 nan 0.000 0.484 47 L N 4.087 125.220 121.223 -0.151 0.000 2.410 47 L HA 0.346 4.686 4.340 -0.000 0.000 0.273 47 L C 0.407 177.106 176.870 -0.285 0.000 1.144 47 L CA 0.092 54.772 54.840 -0.267 0.000 0.863 47 L CB 0.136 41.956 42.059 -0.399 0.000 1.140 47 L HN 0.358 nan 8.230 nan 0.000 0.463 48 K N 2.568 122.796 120.400 -0.287 0.000 2.477 48 K HA 0.379 4.699 4.320 -0.000 0.000 0.255 48 K C -0.973 175.468 176.600 -0.265 0.000 0.952 48 K CA -0.723 55.424 56.287 -0.233 0.000 0.826 48 K CB 1.910 34.371 32.500 -0.065 0.000 1.331 48 K HN 0.322 nan 8.250 nan 0.000 0.437 49 W N 1.398 122.708 121.300 0.016 0.000 1.966 49 W HA 0.082 4.743 4.660 0.001 0.000 0.367 49 W C 0.682 177.195 176.519 -0.009 0.000 1.451 49 W CA 0.172 57.523 57.345 0.010 0.000 1.538 49 W CB 0.357 29.841 29.460 0.040 0.000 1.251 49 W HN 0.497 nan 8.180 nan 0.000 0.671 50 Q N -0.935 119.022 119.800 0.262 0.000 2.506 50 Q HA -0.126 4.214 4.340 -0.000 0.000 0.268 50 Q C -0.213 175.830 176.000 0.071 0.000 1.002 50 Q CA 1.336 57.215 55.803 0.128 0.000 1.052 50 Q CB -2.248 26.560 28.738 0.116 0.000 1.383 50 Q HN 0.851 nan 8.270 nan 0.000 0.537 51 G N -1.771 107.064 108.800 0.058 0.000 2.650 51 G HA2 0.759 4.718 3.960 -0.000 0.000 0.310 51 G HA3 0.759 4.718 3.960 -0.000 0.000 0.310 51 G C -1.149 173.765 174.900 0.022 0.000 1.270 51 G CA 0.249 45.366 45.100 0.028 0.000 0.810 51 G HN 0.143 nan 8.290 nan 0.000 0.493 52 S N -1.725 113.992 115.700 0.028 0.000 2.671 52 S HA 0.592 5.062 4.470 -0.000 0.000 0.277 52 S C -0.019 174.614 174.600 0.056 0.000 1.165 52 S CA -0.252 57.972 58.200 0.040 0.000 0.822 52 S CB 1.710 64.910 63.200 0.001 0.000 1.150 52 S HN 1.054 nan 8.310 nan 0.000 0.479 53 N N -0.238 118.484 118.700 0.036 0.000 2.901 53 N HA -0.204 4.535 4.740 -0.000 0.000 0.248 53 N C 0.616 176.098 175.510 -0.047 0.000 1.044 53 N CA 0.804 53.831 53.050 -0.038 0.000 0.847 53 N CB -1.663 36.806 38.487 -0.030 0.000 1.127 53 N HN 0.619 nan 8.380 nan 0.000 0.562 54 F N -0.134 119.786 119.950 -0.051 0.000 2.192 54 F HA -0.067 4.460 4.527 -0.000 0.000 0.301 54 F C 1.945 177.726 175.800 -0.032 0.000 1.079 54 F CA 0.878 58.847 58.000 -0.051 0.000 1.303 54 F CB -0.301 38.656 39.000 -0.071 0.000 1.024 54 F HN 0.129 nan 8.300 nan 0.000 0.494 55 I N 1.339 121.353 120.570 -0.927 0.000 2.614 55 I HA -0.174 3.996 4.170 -0.000 0.000 0.258 55 I C 2.050 178.005 176.117 -0.270 0.000 1.189 55 I CA 1.124 61.986 61.300 -0.731 0.000 1.462 55 I CB -0.774 36.780 38.000 -0.744 0.000 1.092 55 I HN 0.268 nan 8.210 nan 0.000 0.442 56 E N -0.678 119.410 120.200 -0.186 0.000 2.204 56 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 56 E C 1.086 177.663 176.600 -0.038 0.000 0.989 56 E CA 1.507 57.853 56.400 -0.091 0.000 0.824 56 E CB -0.053 29.604 29.700 -0.071 0.000 0.756 56 E HN 0.590 nan 8.360 nan 0.000 0.477 57 T N -2.926 111.615 114.554 -0.021 0.000 3.337 57 T HA 0.318 4.668 4.350 -0.000 0.000 0.299 57 T C -0.013 174.720 174.700 0.054 0.000 0.998 57 T CA -0.581 61.518 62.100 -0.003 0.000 0.948 57 T CB -0.442 68.397 68.868 -0.048 0.000 1.170 57 T HN -0.051 nan 8.240 nan 0.000 0.508 58 c N 1.880 120.552 118.600 0.120 0.000 2.848 58 c HA 0.965 5.535 4.570 -0.000 0.000 0.317 58 c C -0.125 174.091 174.090 0.210 0.000 1.260 58 c CA -1.233 55.233 56.329 0.228 0.000 1.656 58 c CB 2.041 44.727 42.510 0.293 0.000 2.174 58 c HN 0.865 nan 8.230 nan 0.000 0.479 59 R N 0.270 120.901 120.500 0.219 0.000 2.817 59 R HA 0.535 4.875 4.340 -0.000 0.000 0.268 59 R C -0.918 175.426 176.300 0.074 0.000 1.027 59 R CA -0.530 55.629 56.100 0.099 0.000 0.928 59 R CB 0.491 30.796 30.300 0.009 0.000 1.228 59 R HN 0.653 nan 8.270 nan 0.000 0.469 60 N N 0.268 118.987 118.700 0.032 0.000 2.738 60 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 60 N C -0.808 174.734 175.510 0.053 0.000 1.047 60 N CA 1.620 54.685 53.050 0.024 0.000 0.707 60 N CB -1.418 37.066 38.487 -0.004 0.000 0.937 60 N HN 0.879 nan 8.380 nan 0.000 0.545 61 T N -1.834 112.766 114.554 0.077 0.000 2.930 61 T HA 0.403 4.753 4.350 -0.000 0.000 0.306 61 T C 0.305 175.044 174.700 0.065 0.000 1.045 61 T CA -0.067 62.092 62.100 0.099 0.000 1.134 61 T CB 1.837 70.797 68.868 0.154 0.000 0.961 61 T HN 0.274 nan 8.240 nan 0.000 0.545 62 Q N 0.662 120.497 119.800 0.058 0.000 2.418 62 Q HA 0.534 4.874 4.340 -0.000 0.000 0.282 62 Q C -1.641 174.388 176.000 0.048 0.000 1.044 62 Q CA -1.124 54.707 55.803 0.046 0.000 0.813 62 Q CB 2.474 31.232 28.738 0.035 0.000 1.428 62 Q HN 0.661 nan 8.270 nan 0.000 0.402 63 L N 1.459 122.714 121.223 0.053 0.000 2.276 63 L HA 0.716 5.056 4.340 -0.000 0.000 0.286 63 L C -1.178 175.724 176.870 0.053 0.000 1.061 63 L CA 0.057 54.936 54.840 0.065 0.000 0.807 63 L CB 1.120 43.229 42.059 0.084 0.000 1.177 63 L HN 0.724 nan 8.230 nan 0.000 0.429 64 A N 4.199 127.049 122.820 0.050 0.000 2.303 64 A HA 0.757 5.077 4.320 -0.000 0.000 0.320 64 A C 0.631 178.240 177.584 0.042 0.000 1.192 64 A CA 0.145 52.205 52.037 0.038 0.000 0.821 64 A CB 0.413 19.430 19.000 0.028 0.000 1.188 64 A HN 1.455 nan 8.150 nan 0.000 0.492 65 G N 1.688 110.508 108.800 0.033 0.000 2.582 65 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.288 65 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.288 65 G C 1.144 176.067 174.900 0.038 0.000 1.247 65 G CA 0.564 45.680 45.100 0.028 0.000 0.972 65 G HN 1.317 nan 8.290 nan 0.000 0.557 66 S N 0.098 115.810 115.700 0.020 0.000 2.503 66 S HA 0.297 4.767 4.470 -0.000 0.000 0.217 66 S C 1.921 176.543 174.600 0.037 0.000 0.999 66 S CA 1.518 59.724 58.200 0.010 0.000 0.914 66 S CB 0.002 63.169 63.200 -0.056 0.000 0.782 66 S HN 1.790 nan 8.310 nan 0.000 0.520 67 S N -0.308 115.433 115.700 0.068 0.000 2.800 67 S HA 0.274 4.744 4.470 -0.000 0.000 0.266 67 S C -0.444 174.274 174.600 0.196 0.000 1.029 67 S CA -0.517 57.784 58.200 0.169 0.000 1.302 67 S CB 0.136 63.355 63.200 0.031 0.000 1.212 67 S HN 0.223 nan 8.310 nan 0.000 0.683 68 E N 1.856 122.128 120.200 0.119 0.000 2.146 68 E HA 0.536 4.886 4.350 -0.000 0.000 0.282 68 E C -0.827 175.809 176.600 0.060 0.000 0.989 68 E CA -0.725 55.724 56.400 0.082 0.000 0.799 68 E CB 0.969 30.697 29.700 0.047 0.000 1.088 68 E HN 0.386 nan 8.360 nan 0.000 0.397 69 L N 4.350 125.585 121.223 0.020 0.000 2.290 69 L HA 0.612 4.952 4.340 -0.000 0.000 0.284 69 L C -0.939 175.899 176.870 -0.053 0.000 1.078 69 L CA 0.035 54.858 54.840 -0.028 0.000 0.815 69 L CB 0.809 42.799 42.059 -0.116 0.000 1.162 69 L HN 0.578 nan 8.230 nan 0.000 0.435 70 A N 4.465 127.275 122.820 -0.018 0.000 2.350 70 A HA 1.010 5.330 4.320 -0.000 0.000 0.324 70 A C -0.647 176.943 177.584 0.010 0.000 1.118 70 A CA 0.100 52.130 52.037 -0.012 0.000 0.783 70 A CB 1.372 20.376 19.000 0.008 0.000 1.236 70 A HN 1.328 nan 8.150 nan 0.000 0.457 71 A N 1.377 124.207 122.820 0.018 0.000 2.581 71 A HA 0.765 5.084 4.320 -0.000 0.000 0.290 71 A C -1.308 176.325 177.584 0.083 0.000 1.119 71 A CA -0.631 51.447 52.037 0.068 0.000 0.670 71 A CB 0.886 19.954 19.000 0.114 0.000 1.280 71 A HN 0.730 nan 8.150 nan 0.000 0.425 72 E N -0.227 120.054 120.200 0.134 0.000 2.165 72 E HA 0.546 4.896 4.350 -0.000 0.000 0.266 72 E C -1.418 175.389 176.600 0.345 0.000 0.889 72 E CA -0.371 56.154 56.400 0.207 0.000 0.756 72 E CB 1.731 31.529 29.700 0.163 0.000 1.131 72 E HN 0.606 nan 8.360 nan 0.000 0.411 73 c N 2.698 121.444 118.600 0.244 0.000 2.634 73 c HA 0.396 4.966 4.570 -0.000 0.000 0.313 73 c C -0.111 173.856 174.090 -0.205 0.000 1.198 73 c CA -1.032 55.347 56.329 0.083 0.000 1.605 73 c CB 1.248 43.784 42.510 0.043 0.000 2.196 73 c HN 0.668 nan 8.230 nan 0.000 0.486 74 K N 1.779 121.894 120.400 -0.475 0.000 2.276 74 K HA 0.375 4.695 4.320 -0.000 0.000 0.283 74 K C 0.648 177.076 176.600 -0.287 0.000 1.044 74 K CA 0.129 56.031 56.287 -0.642 0.000 0.944 74 K CB 1.002 33.101 32.500 -0.669 0.000 1.012 74 K HN 0.901 nan 8.250 nan 0.000 0.472 75 T N -0.298 114.121 114.554 -0.226 0.000 2.726 75 T HA 0.116 4.466 4.350 -0.000 0.000 0.294 75 T C 1.289 175.921 174.700 -0.114 0.000 1.013 75 T CA -0.440 61.584 62.100 -0.126 0.000 0.996 75 T CB 0.808 69.624 68.868 -0.087 0.000 1.016 75 T HN 0.539 nan 8.240 nan 0.000 0.529 76 R N 0.465 120.921 120.500 -0.074 0.000 2.127 76 R HA -0.035 4.305 4.340 -0.000 0.000 0.238 76 R C 2.407 178.673 176.300 -0.057 0.000 1.134 76 R CA 1.259 57.324 56.100 -0.059 0.000 0.975 76 R CB -0.744 29.533 30.300 -0.040 0.000 0.865 76 R HN 0.804 nan 8.270 nan 0.000 0.447 77 A N 0.681 123.468 122.820 -0.054 0.000 2.259 77 A HA -0.033 4.287 4.320 -0.000 0.000 0.208 77 A C 0.129 177.680 177.584 -0.055 0.000 1.201 77 A CA 0.176 52.187 52.037 -0.044 0.000 0.824 77 A CB 0.245 19.227 19.000 -0.031 0.000 0.838 77 A HN 0.254 nan 8.150 nan 0.000 0.485 78 Q N -1.239 118.505 119.800 -0.094 0.000 2.501 78 Q HA -0.170 4.170 4.340 -0.000 0.000 0.275 78 Q C -0.586 175.341 176.000 -0.123 0.000 1.074 78 Q CA 1.248 56.978 55.803 -0.122 0.000 0.974 78 Q CB -2.369 26.332 28.738 -0.062 0.000 1.307 78 Q HN 0.908 nan 8.270 nan 0.000 0.513 79 Q N -0.748 118.973 119.800 -0.133 0.000 2.348 79 Q HA 0.698 5.038 4.340 -0.000 0.000 0.271 79 Q C -0.462 175.453 176.000 -0.142 0.000 1.067 79 Q CA -0.682 55.087 55.803 -0.056 0.000 0.839 79 Q CB 1.177 29.922 28.738 0.010 0.000 1.354 79 Q HN 0.069 nan 8.270 nan 0.000 0.447 80 F N 1.094 121.045 119.950 0.003 0.000 2.394 80 F HA 0.431 4.958 4.527 -0.000 0.000 0.340 80 F C 0.249 176.050 175.800 0.003 0.000 1.105 80 F CA -0.576 57.426 58.000 0.004 0.000 1.124 80 F CB 1.332 40.334 39.000 0.005 0.000 1.145 80 F HN 0.242 nan 8.300 nan 0.000 0.505 81 V N -0.713 119.296 119.914 0.158 0.000 3.040 81 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 81 V C -0.422 175.733 176.094 0.102 0.000 1.115 81 V CA -0.906 61.452 62.300 0.097 0.000 0.998 81 V CB 1.594 33.439 31.823 0.037 0.000 1.042 81 V HN 0.597 nan 8.190 nan 0.000 0.433 82 S N 1.286 117.026 115.700 0.067 0.000 2.562 82 S HA 0.743 5.213 4.470 -0.000 0.000 0.275 82 S C -0.063 174.552 174.600 0.025 0.000 1.281 82 S CA -0.098 58.133 58.200 0.050 0.000 1.045 82 S CB 1.211 64.433 63.200 0.036 0.000 0.962 82 S HN 1.198 nan 8.310 nan 0.000 0.503 83 T N 1.993 116.554 114.554 0.012 0.000 2.868 83 T HA 0.637 4.987 4.350 -0.000 0.000 0.306 83 T C -2.000 172.675 174.700 -0.041 0.000 1.224 83 T CA -0.888 61.200 62.100 -0.020 0.000 1.012 83 T CB 0.972 69.820 68.868 -0.035 0.000 1.221 83 T HN 0.750 nan 8.240 nan 0.000 0.499 84 K N 2.272 122.635 120.400 -0.061 0.000 2.536 84 K HA 0.834 5.154 4.320 -0.000 0.000 0.269 84 K C -1.680 174.856 176.600 -0.106 0.000 0.965 84 K CA -1.068 55.176 56.287 -0.072 0.000 0.860 84 K CB 2.321 34.802 32.500 -0.031 0.000 1.423 84 K HN 0.605 nan 8.250 nan 0.000 0.438 85 I N 1.017 121.513 120.570 -0.122 0.000 2.752 85 I HA 0.262 4.432 4.170 -0.000 0.000 0.295 85 I C -1.763 174.345 176.117 -0.016 0.000 1.219 85 I CA -0.828 60.388 61.300 -0.140 0.000 1.030 85 I CB 2.444 40.206 38.000 -0.396 0.000 1.259 85 I HN 0.788 nan 8.210 nan 0.000 0.423 86 N N 6.990 125.757 118.700 0.111 0.000 2.415 86 N HA 0.270 5.010 4.740 -0.000 0.000 0.246 86 N C 0.684 176.433 175.510 0.398 0.000 1.078 86 N CA -0.036 53.135 53.050 0.201 0.000 0.942 86 N CB 0.801 39.388 38.487 0.168 0.000 1.140 86 N HN 0.683 nan 8.380 nan 0.000 0.501 87 L N 1.622 123.079 121.223 0.391 0.000 2.265 87 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 87 L C 1.075 178.270 176.870 0.541 0.000 1.117 87 L CA 0.733 55.915 54.840 0.570 0.000 0.782 87 L CB -0.111 42.219 42.059 0.450 0.000 0.914 87 L HN 0.425 nan 8.230 nan 0.000 0.441 88 D N 0.115 120.748 120.400 0.388 0.000 2.351 88 D HA -0.151 4.488 4.640 -0.000 0.000 0.216 88 D C 1.598 177.938 176.300 0.067 0.000 0.968 88 D CA 0.764 54.895 54.000 0.220 0.000 0.899 88 D CB -0.066 40.767 40.800 0.056 0.000 0.907 88 D HN 0.317 nan 8.370 nan 0.000 0.514 89 D N -0.560 119.884 120.400 0.073 0.000 2.149 89 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 89 D C 1.492 177.349 176.300 -0.739 0.000 0.990 89 D CA 1.172 55.013 54.000 -0.264 0.000 0.839 89 D CB 0.071 40.799 40.800 -0.120 0.000 0.948 89 D HN 0.454 nan 8.370 nan 0.000 0.460 90 H N -1.877 116.919 119.070 -0.456 0.000 3.771 90 H HA 0.173 4.729 4.556 -0.000 0.000 0.260 90 H C 0.112 175.233 175.328 -0.345 0.000 1.158 90 H CA -0.280 55.370 56.048 -0.662 0.000 1.170 90 H CB 1.665 30.652 29.762 -1.292 0.000 1.539 90 H HN -0.011 nan 8.280 nan 0.000 0.634 91 I N 2.256 122.860 120.570 0.056 0.000 2.325 91 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 91 I C 0.720 176.946 176.117 0.181 0.000 1.019 91 I CA -0.336 61.034 61.300 0.117 0.000 1.302 91 I CB 0.739 38.766 38.000 0.045 0.000 1.401 91 I HN 0.015 nan 8.210 nan 0.000 0.485 92 A N 5.458 128.339 122.820 0.102 0.000 2.346 92 A HA 0.947 5.267 4.320 -0.000 0.000 0.313 92 A C -0.507 177.159 177.584 0.136 0.000 1.140 92 A CA -0.657 51.455 52.037 0.125 0.000 0.826 92 A CB 1.607 20.627 19.000 0.033 0.000 1.332 92 A HN 0.752 nan 8.150 nan 0.000 0.457 93 A N 0.968 123.872 122.820 0.141 0.000 2.303 93 A HA 0.656 4.976 4.320 -0.000 0.000 0.320 93 A C -0.861 176.764 177.584 0.068 0.000 1.192 93 A CA -0.348 51.755 52.037 0.110 0.000 0.821 93 A CB 0.294 19.378 19.000 0.140 0.000 1.188 93 A HN 0.570 nan 8.150 nan 0.000 0.492 94 I N 2.699 123.299 120.570 0.051 0.000 2.411 94 I HA 0.257 4.427 4.170 -0.000 0.000 0.284 94 I C 0.154 176.292 176.117 0.035 0.000 1.012 94 I CA -0.066 61.256 61.300 0.037 0.000 1.119 94 I CB 0.750 38.766 38.000 0.026 0.000 1.261 94 I HN 0.884 nan 8.210 nan 0.000 0.448 95 D N 5.551 125.973 120.400 0.036 0.000 2.701 95 D HA -0.199 4.441 4.640 -0.000 0.000 0.235 95 D C 1.232 177.555 176.300 0.038 0.000 1.155 95 D CA 1.703 55.724 54.000 0.035 0.000 0.649 95 D CB -0.655 40.159 40.800 0.024 0.000 1.050 95 D HN 1.150 nan 8.370 nan 0.000 0.425 96 G N -1.549 107.281 108.800 0.051 0.000 2.175 96 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 96 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 96 G C 0.426 175.351 174.900 0.041 0.000 0.982 96 G CA 0.376 45.508 45.100 0.054 0.000 0.641 96 G HN 0.723 nan 8.290 nan 0.000 0.527 97 T N 1.285 115.862 114.554 0.038 0.000 2.824 97 T HA 0.612 4.962 4.350 -0.000 0.000 0.282 97 T C 0.401 175.119 174.700 0.030 0.000 0.993 97 T CA -0.545 61.571 62.100 0.028 0.000 0.967 97 T CB 1.759 70.640 68.868 0.022 0.000 0.960 97 T HN 0.350 nan 8.240 nan 0.000 0.441 98 L N 3.949 125.181 121.223 0.015 0.000 2.410 98 L HA 0.409 4.749 4.340 -0.000 0.000 0.273 98 L C 0.501 177.381 176.870 0.017 0.000 1.152 98 L CA 0.030 54.868 54.840 -0.002 0.000 0.855 98 L CB 0.235 42.253 42.059 -0.068 0.000 1.129 98 L HN 0.296 nan 8.230 nan 0.000 0.463 99 K N 2.932 123.353 120.400 0.035 0.000 2.502 99 K HA 0.292 4.611 4.320 -0.000 0.000 0.257 99 K C -1.285 175.375 176.600 0.100 0.000 0.938 99 K CA -0.869 55.457 56.287 0.065 0.000 0.819 99 K CB 2.327 34.855 32.500 0.048 0.000 1.333 99 K HN 0.263 nan 8.250 nan 0.000 0.434 100 Y N 1.579 121.881 120.300 0.003 0.000 2.335 100 Y HA 0.165 4.715 4.550 0.000 0.000 0.331 100 Y C -0.332 175.564 175.900 -0.006 0.000 1.094 100 Y CA 0.286 58.386 58.100 0.001 0.000 1.253 100 Y CB 0.886 39.350 38.460 0.006 0.000 1.203 100 Y HN 0.447 nan 8.280 nan 0.000 0.508 101 E N 6.334 126.171 120.200 -0.604 0.000 2.199 101 E HA 0.291 4.641 4.350 -0.000 0.000 0.265 101 E C -1.464 174.775 176.600 -0.601 0.000 0.882 101 E CA -0.913 55.224 56.400 -0.438 0.000 0.759 101 E CB 2.312 31.874 29.700 -0.230 0.000 1.148 101 E HN 0.593 nan 8.360 nan 0.000 0.412 102 L N 0.000 120.994 121.223 -0.381 0.000 2.949 102 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 102 L CA 0.000 54.707 54.840 -0.221 0.000 0.813 102 L CB 0.000 42.006 42.059 -0.088 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502