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 3hzi_1_B DATA FIRST_RESID 4 DATA SEQUENCE FQKIYSPTQL ANAMKLVRQQ NGWTQSELAK KIGIKQATIS NFENNPDNTT DATA SEQUENCE LTTFFKILQS LELSMTLCDA K 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 4 F HA 0.000 nan 4.527 nan 0.000 0.000 4 F C 0.000 175.794 175.800 -0.011 0.000 0.000 4 F CA 0.000 57.998 58.000 -0.004 0.000 0.000 4 F CB 0.000 38.998 39.000 -0.004 0.000 0.000 5 Q N 2.804 122.141 119.800 -0.772 0.000 2.304 5 Q HA 0.377 4.717 4.340 0.000 0.000 0.260 5 Q C -1.210 174.598 176.000 -0.319 0.000 0.965 5 Q CA -0.376 55.095 55.803 -0.552 0.000 0.898 5 Q CB 0.711 28.992 28.738 -0.761 0.000 1.196 5 Q HN 0.295 nan 8.270 nan 0.000 0.402 6 K N 2.814 123.072 120.400 -0.237 0.000 2.276 6 K HA 0.292 4.612 4.320 0.000 0.000 0.285 6 K C -0.706 175.613 176.600 -0.470 0.000 1.062 6 K CA -0.442 55.640 56.287 -0.341 0.000 0.918 6 K CB 0.521 32.781 32.500 -0.400 0.000 1.055 6 K HN 0.414 nan 8.250 nan 0.000 0.477 7 I N 2.566 122.887 120.570 -0.415 0.000 2.428 7 I HA 0.112 4.282 4.170 0.000 0.000 0.296 7 I C -0.049 175.819 176.117 -0.415 0.000 0.985 7 I CA -0.255 60.868 61.300 -0.295 0.000 1.260 7 I CB 0.640 38.558 38.000 -0.138 0.000 1.389 7 I HN 0.534 nan 8.210 nan 0.000 0.484 8 Y N 3.158 123.432 120.300 -0.043 0.000 2.719 8 Y HA 0.452 5.002 4.550 0.000 0.000 0.251 8 Y C 0.128 175.999 175.900 -0.048 0.000 1.159 8 Y CA -0.397 57.680 58.100 -0.039 0.000 1.166 8 Y CB 0.234 38.675 38.460 -0.033 0.000 1.219 8 Y HN 0.533 nan 8.280 nan 0.000 0.551 9 S N -3.101 112.636 115.700 0.062 0.000 2.586 9 S HA 0.293 4.763 4.470 0.000 0.000 0.277 9 S C -2.869 171.700 174.600 -0.050 0.000 1.131 9 S CA -1.243 56.961 58.200 0.006 0.000 0.848 9 S CB 2.098 65.306 63.200 0.013 0.000 1.091 9 S HN -0.242 nan 8.310 nan 0.000 0.453 10 P HA -0.058 nan 4.420 nan 0.000 0.216 10 P C 1.390 178.606 177.300 -0.140 0.000 1.150 10 P CA 1.655 64.683 63.100 -0.120 0.000 0.837 10 P CB -0.129 31.506 31.700 -0.108 0.000 0.786 11 T N -0.932 113.560 114.554 -0.104 0.000 2.777 11 T HA -0.195 4.155 4.350 0.000 0.000 0.266 11 T C 1.891 176.542 174.700 -0.081 0.000 1.040 11 T CA 1.285 63.322 62.100 -0.105 0.000 1.141 11 T CB -0.598 68.227 68.868 -0.071 0.000 0.868 11 T HN 0.259 nan 8.240 nan 0.000 0.444 12 Q N 0.294 120.063 119.800 -0.050 0.000 2.084 12 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 12 Q C 2.280 178.259 176.000 -0.035 0.000 0.978 12 Q CA 1.159 56.943 55.803 -0.031 0.000 0.844 12 Q CB -0.300 28.435 28.738 -0.005 0.000 0.898 12 Q HN 0.469 nan 8.270 nan 0.000 0.426 13 L N -0.014 121.180 121.223 -0.048 0.000 1.994 13 L HA -0.216 4.124 4.340 0.000 0.000 0.208 13 L C 2.478 179.357 176.870 0.015 0.000 1.071 13 L CA 1.330 56.167 54.840 -0.005 0.000 0.745 13 L CB -0.564 41.477 42.059 -0.029 0.000 0.892 13 L HN 0.397 nan 8.230 nan 0.000 0.431 14 A N 0.227 122.958 122.820 -0.148 0.000 1.865 14 A HA -0.273 4.047 4.320 0.000 0.000 0.217 14 A C 1.943 179.503 177.584 -0.041 0.000 1.191 14 A CA 2.155 54.045 52.037 -0.244 0.000 0.623 14 A CB -0.842 17.889 19.000 -0.449 0.000 0.826 14 A HN 0.560 nan 8.150 nan 0.000 0.444 15 N N 0.645 119.318 118.700 -0.046 0.000 2.036 15 N HA -0.212 4.528 4.740 0.000 0.000 0.195 15 N C 1.954 177.487 175.510 0.037 0.000 1.037 15 N CA 1.824 54.870 53.050 -0.006 0.000 0.855 15 N CB -0.833 37.644 38.487 -0.017 0.000 1.033 15 N HN 0.507 nan 8.380 nan 0.000 0.423 16 A N 1.508 124.356 122.820 0.047 0.000 1.859 16 A HA -0.158 4.162 4.320 0.000 0.000 0.217 16 A C 2.386 180.054 177.584 0.140 0.000 1.198 16 A CA 2.004 54.094 52.037 0.088 0.000 0.629 16 A CB -0.691 18.361 19.000 0.087 0.000 0.830 16 A HN 0.235 nan 8.150 nan 0.000 0.446 17 M N -1.222 118.489 119.600 0.185 0.000 2.229 17 M HA -0.092 4.388 4.480 0.000 0.000 0.264 17 M C 2.194 178.615 176.300 0.202 0.000 1.063 17 M CA 1.781 57.219 55.300 0.230 0.000 1.114 17 M CB -0.181 32.631 32.600 0.353 0.000 1.387 17 M HN 0.503 nan 8.290 nan 0.000 0.420 18 K N 1.007 121.507 120.400 0.167 0.000 2.002 18 K HA -0.172 4.148 4.320 0.000 0.000 0.209 18 K C 1.921 178.583 176.600 0.103 0.000 1.048 18 K CA 1.270 57.636 56.287 0.133 0.000 0.930 18 K CB -0.261 32.287 32.500 0.081 0.000 0.714 18 K HN 0.281 nan 8.250 nan 0.000 0.438 19 L N 1.068 122.341 121.223 0.082 0.000 1.978 19 L HA -0.260 4.080 4.340 0.000 0.000 0.218 19 L C 2.273 179.176 176.870 0.056 0.000 1.075 19 L CA 1.937 56.812 54.840 0.060 0.000 0.767 19 L CB -0.494 41.602 42.059 0.062 0.000 0.890 19 L HN 0.161 nan 8.230 nan 0.000 0.434 20 V N -0.213 119.754 119.914 0.088 0.000 2.252 20 V HA -0.371 3.749 4.120 0.000 0.000 0.249 20 V C 2.663 178.791 176.094 0.055 0.000 1.056 20 V CA 2.423 64.767 62.300 0.073 0.000 1.022 20 V CB -0.979 30.924 31.823 0.133 0.000 0.641 20 V HN 0.533 nan 8.190 nan 0.000 0.445 21 R N -0.198 120.398 120.500 0.160 0.000 2.080 21 R HA -0.231 4.109 4.340 0.000 0.000 0.236 21 R C 2.501 178.829 176.300 0.046 0.000 1.137 21 R CA 2.138 58.378 56.100 0.234 0.000 0.943 21 R CB -0.360 30.102 30.300 0.271 0.000 0.846 21 R HN 0.597 nan 8.270 nan 0.000 0.431 22 Q N -0.414 119.408 119.800 0.037 0.000 2.112 22 Q HA -0.234 4.106 4.340 0.000 0.000 0.206 22 Q C 2.274 178.218 176.000 -0.093 0.000 0.987 22 Q CA 1.727 57.523 55.803 -0.012 0.000 0.858 22 Q CB 0.013 28.755 28.738 0.007 0.000 0.905 22 Q HN 0.413 nan 8.270 nan 0.000 0.420 23 Q N 0.267 119.996 119.800 -0.117 0.000 2.084 23 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 23 Q C 1.022 176.834 176.000 -0.314 0.000 0.978 23 Q CA 1.233 56.936 55.803 -0.167 0.000 0.844 23 Q CB -0.265 28.397 28.738 -0.127 0.000 0.898 23 Q HN 0.381 nan 8.270 nan 0.000 0.426 24 N N -0.275 118.080 118.700 -0.575 0.000 2.362 24 N HA 0.160 4.900 4.740 0.000 0.000 0.204 24 N C 0.308 175.237 175.510 -0.969 0.000 1.166 24 N CA 0.627 53.055 53.050 -1.036 0.000 0.831 24 N CB 0.311 37.404 38.487 -2.324 0.000 1.008 24 N HN 0.329 nan 8.380 nan 0.000 0.472 25 G N -0.084 108.441 108.800 -0.457 0.000 2.341 25 G HA2 -0.250 3.710 3.960 0.000 0.000 0.292 25 G HA3 -0.250 3.710 3.960 0.000 0.000 0.292 25 G C -0.514 174.342 174.900 -0.074 0.000 1.021 25 G CA -0.076 44.892 45.100 -0.220 0.000 0.905 25 G HN 0.249 nan 8.290 nan 0.000 0.508 26 W N -0.196 121.111 121.300 0.012 0.000 2.436 26 W HA 0.693 5.353 4.660 0.000 0.000 0.347 26 W C 0.896 177.424 176.519 0.015 0.000 1.136 26 W CA -0.342 57.009 57.345 0.011 0.000 1.286 26 W CB 1.050 30.515 29.460 0.009 0.000 1.253 26 W HN 0.451 nan 8.180 nan 0.000 0.617 27 T N -1.611 113.101 114.554 0.263 0.000 2.888 27 T HA 0.241 4.591 4.350 0.000 0.000 0.284 27 T C 0.746 175.514 174.700 0.112 0.000 1.017 27 T CA -0.573 61.615 62.100 0.147 0.000 1.022 27 T CB 1.956 70.884 68.868 0.101 0.000 1.013 27 T HN 0.446 nan 8.240 nan 0.000 0.465 28 Q N 1.379 121.234 119.800 0.092 0.000 2.197 28 Q HA -0.125 4.215 4.340 0.000 0.000 0.207 28 Q C 2.366 178.388 176.000 0.037 0.000 0.984 28 Q CA 1.857 57.702 55.803 0.070 0.000 0.869 28 Q CB -0.378 28.403 28.738 0.071 0.000 0.906 28 Q HN 0.782 nan 8.270 nan 0.000 0.426 29 S N 0.988 116.710 115.700 0.037 0.000 2.368 29 S HA -0.153 4.317 4.470 0.000 0.000 0.224 29 S C 1.665 176.264 174.600 -0.002 0.000 1.029 29 S CA 1.107 59.318 58.200 0.018 0.000 0.988 29 S CB -0.132 63.082 63.200 0.023 0.000 0.838 29 S HN 0.385 nan 8.310 nan 0.000 0.462 30 E N 1.544 121.745 120.200 0.002 0.000 2.000 30 E HA -0.145 4.205 4.350 0.000 0.000 0.199 30 E C 2.115 178.655 176.600 -0.101 0.000 1.011 30 E CA 1.378 57.752 56.400 -0.043 0.000 0.836 30 E CB -0.571 29.105 29.700 -0.041 0.000 0.778 30 E HN 0.345 nan 8.360 nan 0.000 0.462 31 L N 0.928 122.067 121.223 -0.140 0.000 2.034 31 L HA -0.320 4.020 4.340 0.000 0.000 0.217 31 L C 2.679 179.478 176.870 -0.117 0.000 1.077 31 L CA 1.409 56.141 54.840 -0.181 0.000 0.769 31 L CB -0.895 41.070 42.059 -0.156 0.000 0.890 31 L HN 0.199 nan 8.230 nan 0.000 0.435 32 A N 0.480 123.258 122.820 -0.069 0.000 1.883 32 A HA -0.242 4.078 4.320 0.000 0.000 0.217 32 A C 2.340 179.893 177.584 -0.052 0.000 1.186 32 A CA 2.146 54.153 52.037 -0.050 0.000 0.624 32 A CB -0.458 18.529 19.000 -0.022 0.000 0.822 32 A HN 0.461 nan 8.150 nan 0.000 0.444 33 K N -0.140 120.230 120.400 -0.051 0.000 2.147 33 K HA -0.134 4.186 4.320 0.000 0.000 0.205 33 K C 1.911 178.475 176.600 -0.060 0.000 1.049 33 K CA 1.558 57.817 56.287 -0.046 0.000 0.936 33 K CB -0.178 32.299 32.500 -0.039 0.000 0.722 33 K HN 0.472 nan 8.250 nan 0.000 0.446 34 K N 0.996 121.345 120.400 -0.085 0.000 2.155 34 K HA -0.029 4.291 4.320 0.000 0.000 0.203 34 K C 1.800 178.348 176.600 -0.086 0.000 1.052 34 K CA 1.070 57.300 56.287 -0.096 0.000 0.948 34 K CB 0.011 32.426 32.500 -0.141 0.000 0.728 34 K HN 0.318 nan 8.250 nan 0.000 0.448 35 I N -3.453 117.066 120.570 -0.086 0.000 3.927 35 I HA 0.390 4.560 4.170 0.000 0.000 0.332 35 I C 0.318 176.402 176.117 -0.055 0.000 1.485 35 I CA -0.403 60.852 61.300 -0.075 0.000 1.131 35 I CB 0.389 38.335 38.000 -0.089 0.000 1.092 35 I HN 0.088 nan 8.210 nan 0.000 0.410 36 G N 3.362 112.134 108.800 -0.047 0.000 2.323 36 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 36 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 36 G C -0.081 174.803 174.900 -0.026 0.000 1.040 36 G CA 0.879 45.960 45.100 -0.033 0.000 0.942 36 G HN 0.828 nan 8.290 nan 0.000 0.506 37 I N -4.552 116.002 120.570 -0.027 0.000 2.934 37 I HA 0.753 4.923 4.170 0.000 0.000 0.306 37 I C 0.053 176.165 176.117 -0.009 0.000 1.110 37 I CA -1.819 59.471 61.300 -0.016 0.000 1.019 37 I CB 1.689 39.676 38.000 -0.021 0.000 1.227 37 I HN -0.077 nan 8.210 nan 0.000 0.434 38 K N 2.052 122.454 120.400 0.003 0.000 2.295 38 K HA 0.038 4.358 4.320 0.000 0.000 0.270 38 K C 0.880 177.489 176.600 0.015 0.000 1.011 38 K CA -0.172 56.121 56.287 0.009 0.000 0.953 38 K CB 0.739 33.248 32.500 0.016 0.000 0.956 38 K HN 0.686 nan 8.250 nan 0.000 0.477 39 Q N 2.842 122.652 119.800 0.017 0.000 2.364 39 Q HA -0.127 4.213 4.340 0.000 0.000 0.207 39 Q C 1.180 177.203 176.000 0.039 0.000 0.970 39 Q CA 1.538 57.356 55.803 0.026 0.000 0.888 39 Q CB 0.123 28.875 28.738 0.024 0.000 0.951 39 Q HN 0.747 nan 8.270 nan 0.000 0.469 40 A N 0.076 122.918 122.820 0.036 0.000 1.929 40 A HA -0.083 4.237 4.320 0.000 0.000 0.216 40 A C 2.200 179.819 177.584 0.058 0.000 1.176 40 A CA 1.590 53.653 52.037 0.043 0.000 0.628 40 A CB -0.668 18.352 19.000 0.034 0.000 0.816 40 A HN 0.465 nan 8.150 nan 0.000 0.444 41 T N 0.498 115.085 114.554 0.055 0.000 2.759 41 T HA -0.107 4.243 4.350 0.000 0.000 0.269 41 T C 1.749 176.515 174.700 0.110 0.000 1.042 41 T CA 1.542 63.685 62.100 0.072 0.000 1.140 41 T CB -0.374 68.522 68.868 0.047 0.000 0.864 41 T HN 0.432 nan 8.240 nan 0.000 0.455 42 I N 0.826 121.451 120.570 0.092 0.000 2.353 42 I HA -0.120 4.050 4.170 0.000 0.000 0.248 42 I C 2.777 179.002 176.117 0.180 0.000 1.119 42 I CA 0.825 62.207 61.300 0.136 0.000 1.417 42 I CB -0.347 37.705 38.000 0.086 0.000 1.078 42 I HN 0.250 nan 8.210 nan 0.000 0.421 43 S N 1.367 117.137 115.700 0.117 0.000 2.382 43 S HA -0.237 4.233 4.470 0.000 0.000 0.228 43 S C 1.828 176.485 174.600 0.095 0.000 1.027 43 S CA 2.165 60.423 58.200 0.096 0.000 0.991 43 S CB -0.443 62.796 63.200 0.064 0.000 0.823 43 S HN 0.540 nan 8.310 nan 0.000 0.469 44 N N 0.575 119.338 118.700 0.105 0.000 2.058 44 N HA -0.152 4.588 4.740 0.000 0.000 0.191 44 N C 1.556 177.132 175.510 0.110 0.000 1.037 44 N CA 1.946 55.051 53.050 0.092 0.000 0.848 44 N CB -0.879 37.664 38.487 0.094 0.000 1.021 44 N HN 0.465 nan 8.380 nan 0.000 0.422 45 F N 1.054 121.025 119.950 0.035 0.000 2.250 45 F HA -0.019 4.508 4.527 0.000 0.000 0.301 45 F C 1.579 177.402 175.800 0.037 0.000 1.077 45 F CA 1.348 59.373 58.000 0.042 0.000 1.348 45 F CB -0.093 38.943 39.000 0.061 0.000 1.040 45 F HN 0.226 nan 8.300 nan 0.000 0.509 46 E N -0.642 119.547 120.200 -0.018 0.000 2.479 46 E HA -0.009 4.341 4.350 0.000 0.000 0.193 46 E C 0.791 177.317 176.600 -0.123 0.000 1.049 46 E CA 0.232 56.556 56.400 -0.125 0.000 0.870 46 E CB 0.011 29.737 29.700 0.043 0.000 0.944 46 E HN 0.506 nan 8.360 nan 0.000 0.492 47 N N 0.009 118.653 118.700 -0.094 0.000 2.325 47 N HA 0.033 4.773 4.740 0.000 0.000 0.220 47 N C 0.055 175.519 175.510 -0.077 0.000 1.176 47 N CA 0.195 53.204 53.050 -0.069 0.000 0.861 47 N CB 0.567 39.039 38.487 -0.025 0.000 1.230 47 N HN -0.061 nan 8.380 nan 0.000 0.479 48 N N 0.995 119.647 118.700 -0.079 0.000 2.642 48 N HA 0.216 4.956 4.740 0.000 0.000 0.308 48 N C -2.143 173.320 175.510 -0.079 0.000 1.914 48 N CA -1.083 51.930 53.050 -0.061 0.000 0.893 48 N CB 1.352 39.827 38.487 -0.020 0.000 1.322 48 N HN 0.031 nan 8.380 nan 0.000 0.490 49 P HA -0.074 nan 4.420 nan 0.000 0.231 49 P C 0.319 177.569 177.300 -0.083 0.000 1.158 49 P CA 0.799 63.777 63.100 -0.203 0.000 0.763 49 P CB 0.601 32.018 31.700 -0.473 0.000 0.805 50 D N 0.326 120.687 120.400 -0.065 0.000 2.104 50 D HA -0.078 4.562 4.640 0.000 0.000 0.194 50 D C 0.645 176.940 176.300 -0.008 0.000 0.994 50 D CA 1.170 55.148 54.000 -0.037 0.000 0.830 50 D CB -0.345 40.437 40.800 -0.031 0.000 0.959 50 D HN 0.205 nan 8.370 nan 0.000 0.452 51 N N 0.683 119.388 118.700 0.008 0.000 2.699 51 N HA 0.180 4.920 4.740 0.000 0.000 0.232 51 N C -1.035 174.510 175.510 0.058 0.000 1.027 51 N CA 0.148 53.215 53.050 0.028 0.000 0.920 51 N CB 1.455 39.956 38.487 0.023 0.000 1.148 51 N HN -0.127 nan 8.380 nan 0.000 0.509 52 T N 0.199 114.802 114.554 0.081 0.000 3.335 52 T HA 0.151 4.501 4.350 0.000 0.000 0.321 52 T C 0.130 174.913 174.700 0.138 0.000 0.960 52 T CA -0.482 61.700 62.100 0.136 0.000 1.034 52 T CB 1.404 70.418 68.868 0.244 0.000 1.040 52 T HN 0.156 nan 8.240 nan 0.000 0.454 53 T N 3.457 118.083 114.554 0.121 0.000 2.860 53 T HA -0.043 4.307 4.350 0.000 0.000 0.295 53 T C 1.822 176.636 174.700 0.191 0.000 1.041 53 T CA 0.327 62.502 62.100 0.125 0.000 1.132 53 T CB 0.121 69.049 68.868 0.101 0.000 1.072 53 T HN 0.433 nan 8.240 nan 0.000 0.504 54 L N 2.769 124.119 121.223 0.212 0.000 2.046 54 L HA -0.136 4.204 4.340 0.000 0.000 0.208 54 L C 2.960 180.098 176.870 0.448 0.000 1.077 54 L CA 1.413 56.480 54.840 0.377 0.000 0.747 54 L CB -0.814 41.450 42.059 0.340 0.000 0.896 54 L HN 0.766 nan 8.230 nan 0.000 0.432 55 T N -0.947 113.749 114.554 0.237 0.000 2.635 55 T HA -0.227 4.123 4.350 0.000 0.000 0.267 55 T C 1.835 176.626 174.700 0.151 0.000 1.040 55 T CA 2.120 64.315 62.100 0.157 0.000 1.156 55 T CB -0.429 68.478 68.868 0.067 0.000 0.863 55 T HN 0.402 nan 8.240 nan 0.000 0.430 56 T N 2.178 116.808 114.554 0.126 0.000 2.699 56 T HA -0.121 4.229 4.350 0.000 0.000 0.268 56 T C 1.530 176.245 174.700 0.026 0.000 1.036 56 T CA 1.256 63.390 62.100 0.056 0.000 1.147 56 T CB -0.589 68.319 68.868 0.067 0.000 0.862 56 T HN 0.349 nan 8.240 nan 0.000 0.446 57 F N 1.843 121.771 119.950 -0.036 0.000 2.025 57 F HA -0.098 4.429 4.527 0.000 0.000 0.297 57 F C 1.771 177.472 175.800 -0.165 0.000 1.132 57 F CA 0.896 58.808 58.000 -0.147 0.000 1.191 57 F CB -1.019 37.963 39.000 -0.030 0.000 0.963 57 F HN 0.117 nan 8.300 nan 0.000 0.481 58 F N 0.957 120.625 119.950 -0.471 0.000 2.171 58 F HA -0.130 4.397 4.527 0.000 0.000 0.300 58 F C 2.365 177.953 175.800 -0.352 0.000 1.090 58 F CA 1.716 59.382 58.000 -0.556 0.000 1.293 58 F CB -0.857 37.956 39.000 -0.311 0.000 1.013 58 F HN -0.053 nan 8.300 nan 0.000 0.486 59 K N 0.534 120.902 120.400 -0.054 0.000 1.978 59 K HA -0.196 4.124 4.320 0.000 0.000 0.214 59 K C 2.067 178.570 176.600 -0.162 0.000 1.049 59 K CA 1.972 58.206 56.287 -0.088 0.000 0.939 59 K CB -0.681 31.780 32.500 -0.064 0.000 0.721 59 K HN 0.192 nan 8.250 nan 0.000 0.441 60 I N 1.540 121.983 120.570 -0.212 0.000 2.113 60 I HA -0.360 3.810 4.170 0.000 0.000 0.242 60 I C 2.513 178.478 176.117 -0.253 0.000 1.057 60 I CA 1.324 62.472 61.300 -0.254 0.000 1.314 60 I CB -0.382 37.367 38.000 -0.419 0.000 1.022 60 I HN 0.261 nan 8.210 nan 0.000 0.408 61 L N 0.355 121.357 121.223 -0.368 0.000 2.081 61 L HA -0.292 4.048 4.340 0.000 0.000 0.212 61 L C 2.780 179.516 176.870 -0.224 0.000 1.080 61 L CA 1.722 56.334 54.840 -0.379 0.000 0.754 61 L CB -0.378 41.213 42.059 -0.780 0.000 0.893 61 L HN 0.439 nan 8.230 nan 0.000 0.433 62 Q N -0.768 118.919 119.800 -0.187 0.000 2.083 62 Q HA -0.154 4.186 4.340 0.000 0.000 0.198 62 Q C 2.300 178.211 176.000 -0.148 0.000 0.969 62 Q CA 1.717 57.444 55.803 -0.127 0.000 0.838 62 Q CB -0.292 28.391 28.738 -0.092 0.000 0.900 62 Q HN 0.659 nan 8.270 nan 0.000 0.436 63 S N 0.604 116.197 115.700 -0.178 0.000 2.440 63 S HA -0.079 4.391 4.470 0.000 0.000 0.238 63 S C 1.853 176.259 174.600 -0.325 0.000 1.010 63 S CA 0.762 58.815 58.200 -0.245 0.000 0.972 63 S CB -0.323 62.739 63.200 -0.231 0.000 0.774 63 S HN 0.302 nan 8.310 nan 0.000 0.501 64 L N 0.622 121.735 121.223 -0.184 0.000 2.592 64 L HA 0.267 4.607 4.340 0.000 0.000 0.227 64 L C 0.431 177.315 176.870 0.024 0.000 1.127 64 L CA 0.243 55.056 54.840 -0.046 0.000 0.884 64 L CB -0.630 41.483 42.059 0.090 0.000 1.065 64 L HN 0.315 nan 8.230 nan 0.000 0.457 65 E N -0.308 119.856 120.200 -0.059 0.000 2.513 65 E HA -0.207 4.143 4.350 0.000 0.000 0.257 65 E C -0.631 175.975 176.600 0.009 0.000 1.098 65 E CA 0.041 56.432 56.400 -0.016 0.000 0.752 65 E CB -1.272 28.448 29.700 0.034 0.000 1.324 65 E HN 0.146 nan 8.360 nan 0.000 0.403 66 L N -0.372 120.842 121.223 -0.015 0.000 2.286 66 L HA 0.614 4.954 4.340 0.000 0.000 0.265 66 L C 0.974 177.817 176.870 -0.045 0.000 1.012 66 L CA -0.313 54.517 54.840 -0.017 0.000 0.818 66 L CB 1.623 43.682 42.059 0.000 0.000 1.337 66 L HN 0.193 nan 8.230 nan 0.000 0.438 67 S N -0.054 115.627 115.700 -0.031 0.000 2.993 67 S HA 0.905 5.375 4.470 0.000 0.000 0.281 67 S C -0.498 174.085 174.600 -0.029 0.000 1.033 67 S CA -0.643 57.543 58.200 -0.024 0.000 0.950 67 S CB 1.823 65.027 63.200 0.007 0.000 1.349 67 S HN 0.643 nan 8.310 nan 0.000 0.652 68 M N 0.740 120.352 119.600 0.019 0.000 2.426 68 M HA 0.501 4.981 4.480 0.000 0.000 0.289 68 M C -1.866 174.486 176.300 0.086 0.000 1.168 68 M CA -0.135 55.195 55.300 0.049 0.000 0.933 68 M CB 1.607 34.223 32.600 0.027 0.000 1.750 68 M HN 0.990 nan 8.290 nan 0.000 0.494 69 T N 2.805 117.408 114.554 0.081 0.000 2.841 69 T HA 0.753 5.103 4.350 0.000 0.000 0.296 69 T C -1.888 172.851 174.700 0.065 0.000 1.166 69 T CA -0.632 61.513 62.100 0.074 0.000 1.007 69 T CB 1.820 70.722 68.868 0.057 0.000 1.253 69 T HN 0.714 nan 8.240 nan 0.000 0.511 70 L N 2.699 123.956 121.223 0.057 0.000 2.305 70 L HA 0.678 5.018 4.340 0.000 0.000 0.284 70 L C 0.120 177.007 176.870 0.029 0.000 1.013 70 L CA -0.912 53.953 54.840 0.041 0.000 0.819 70 L CB 1.232 43.322 42.059 0.051 0.000 1.227 70 L HN 0.932 nan 8.230 nan 0.000 0.417 71 C N -1.009 118.298 119.300 0.012 0.000 2.913 71 C HA 0.563 5.023 4.460 0.000 0.000 0.322 71 C C -0.241 174.757 174.990 0.013 0.000 1.292 71 C CA -1.120 57.906 59.018 0.014 0.000 1.649 71 C CB 1.841 29.589 27.740 0.013 0.000 2.139 71 C HN 0.662 nan 8.230 nan 0.000 0.475 72 D N 0.618 121.033 120.400 0.025 0.000 2.345 72 D HA 0.361 5.001 4.640 0.000 0.000 0.247 72 D C 0.639 176.971 176.300 0.054 0.000 1.108 72 D CA 0.361 54.384 54.000 0.039 0.000 0.894 72 D CB 1.708 42.530 40.800 0.037 0.000 1.203 72 D HN 0.872 nan 8.370 nan 0.000 0.430 73 A N 3.884 126.761 122.820 0.096 0.000 2.281 73 A HA -0.017 4.303 4.320 0.000 0.000 0.231 73 A C 0.730 178.392 177.584 0.130 0.000 1.317 73 A CA 0.230 52.375 52.037 0.180 0.000 0.959 73 A CB -0.527 18.663 19.000 0.316 0.000 0.900 73 A HN 0.639 nan 8.150 nan 0.000 0.497 74 K N 0.000 120.447 120.400 0.079 0.000 0.000 74 K HA 0.000 4.320 4.320 0.000 0.000 0.000 74 K CA 0.000 56.321 56.287 0.056 0.000 0.000 74 K CB 0.000 32.532 32.500 0.054 0.000 0.000 74 K HN 0.000 nan 8.250 nan 0.000 0.000