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 3dnv_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 0.000 175.809 175.800 0.015 0.000 0.000 4 F CA 0.000 58.008 58.000 0.014 0.000 0.000 4 F CB 0.000 39.009 39.000 0.015 0.000 0.000 5 Q N 2.645 122.073 119.800 -0.620 0.000 2.304 5 Q HA 0.366 4.706 4.340 0.000 0.000 0.260 5 Q C -1.069 174.817 176.000 -0.190 0.000 0.965 5 Q CA -0.298 55.255 55.803 -0.417 0.000 0.898 5 Q CB 0.796 29.173 28.738 -0.603 0.000 1.196 5 Q HN 0.224 nan 8.270 nan 0.000 0.402 6 K N 2.613 122.955 120.400 -0.096 0.000 2.298 6 K HA 0.353 4.673 4.320 0.000 0.000 0.280 6 K C -0.409 176.079 176.600 -0.188 0.000 1.032 6 K CA -0.082 56.114 56.287 -0.152 0.000 0.958 6 K CB 0.755 33.168 32.500 -0.145 0.000 0.978 6 K HN 0.482 nan 8.250 nan 0.000 0.472 7 I N 2.761 123.143 120.570 -0.313 0.000 2.441 7 I HA 0.169 4.339 4.170 0.000 0.000 0.295 7 I C -0.360 175.526 176.117 -0.385 0.000 0.994 7 I CA -0.647 60.536 61.300 -0.195 0.000 1.144 7 I CB 1.083 39.023 38.000 -0.100 0.000 1.314 7 I HN 0.656 nan 8.210 nan 0.000 0.445 8 Y N 2.850 123.129 120.300 -0.036 0.000 2.588 8 Y HA 0.226 4.776 4.550 0.000 0.000 0.247 8 Y C 0.718 176.593 175.900 -0.042 0.000 1.157 8 Y CA -0.367 57.713 58.100 -0.033 0.000 1.215 8 Y CB 0.560 39.003 38.460 -0.028 0.000 1.245 8 Y HN 0.578 nan 8.280 nan 0.000 0.534 9 S N -2.707 113.031 115.700 0.064 0.000 2.625 9 S HA 0.447 4.917 4.470 0.000 0.000 0.271 9 S C -2.684 171.889 174.600 -0.044 0.000 1.161 9 S CA -1.333 56.873 58.200 0.012 0.000 0.820 9 S CB 2.173 65.384 63.200 0.019 0.000 1.137 9 S HN -0.281 nan 8.310 nan 0.000 0.470 10 P HA 0.001 nan 4.420 nan 0.000 0.216 10 P C 1.347 178.578 177.300 -0.115 0.000 1.153 10 P CA 1.564 64.609 63.100 -0.091 0.000 0.848 10 P CB -0.198 31.462 31.700 -0.066 0.000 0.787 11 T N -0.814 113.685 114.554 -0.091 0.000 2.777 11 T HA -0.196 4.154 4.350 0.000 0.000 0.266 11 T C 1.903 176.552 174.700 -0.085 0.000 1.040 11 T CA 1.262 63.301 62.100 -0.102 0.000 1.141 11 T CB -0.626 68.201 68.868 -0.069 0.000 0.868 11 T HN 0.241 nan 8.240 nan 0.000 0.444 12 Q N 0.158 119.929 119.800 -0.048 0.000 2.124 12 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 12 Q C 2.270 178.251 176.000 -0.032 0.000 0.977 12 Q CA 0.917 56.703 55.803 -0.027 0.000 0.850 12 Q CB -0.227 28.516 28.738 0.009 0.000 0.901 12 Q HN 0.458 nan 8.270 nan 0.000 0.429 13 L N -0.059 121.136 121.223 -0.047 0.000 1.976 13 L HA -0.186 4.154 4.340 0.000 0.000 0.209 13 L C 2.384 179.254 176.870 -0.000 0.000 1.071 13 L CA 1.516 56.347 54.840 -0.014 0.000 0.746 13 L CB -0.654 41.370 42.059 -0.059 0.000 0.890 13 L HN 0.376 nan 8.230 nan 0.000 0.432 14 A N -0.073 122.641 122.820 -0.177 0.000 1.908 14 A HA -0.244 4.076 4.320 0.000 0.000 0.218 14 A C 1.884 179.379 177.584 -0.149 0.000 1.181 14 A CA 1.936 53.742 52.037 -0.386 0.000 0.627 14 A CB -0.649 17.924 19.000 -0.711 0.000 0.818 14 A HN 0.528 nan 8.150 nan 0.000 0.445 15 N N 0.540 119.180 118.700 -0.099 0.000 2.104 15 N HA -0.127 4.613 4.740 0.000 0.000 0.190 15 N C 1.905 177.421 175.510 0.009 0.000 1.024 15 N CA 1.679 54.703 53.050 -0.044 0.000 0.853 15 N CB -0.653 37.811 38.487 -0.038 0.000 1.008 15 N HN 0.482 nan 8.380 nan 0.000 0.424 16 A N 1.203 124.042 122.820 0.032 0.000 1.845 16 A HA -0.093 4.227 4.320 0.000 0.000 0.215 16 A C 2.337 179.998 177.584 0.128 0.000 1.195 16 A CA 1.517 53.603 52.037 0.081 0.000 0.616 16 A CB -0.632 18.424 19.000 0.095 0.000 0.832 16 A HN 0.191 nan 8.150 nan 0.000 0.443 17 M N -0.676 119.027 119.600 0.171 0.000 2.149 17 M HA -0.179 4.301 4.480 0.000 0.000 0.261 17 M C 2.284 178.706 176.300 0.203 0.000 1.064 17 M CA 2.041 57.483 55.300 0.237 0.000 1.102 17 M CB -0.272 32.572 32.600 0.407 0.000 1.369 17 M HN 0.496 nan 8.290 nan 0.000 0.408 18 K N 0.844 121.331 120.400 0.145 0.000 2.148 18 K HA -0.138 4.182 4.320 0.000 0.000 0.204 18 K C 1.893 178.545 176.600 0.086 0.000 1.050 18 K CA 0.964 57.319 56.287 0.113 0.000 0.942 18 K CB -0.117 32.413 32.500 0.050 0.000 0.724 18 K HN 0.363 nan 8.250 nan 0.000 0.446 19 L N 1.034 122.299 121.223 0.071 0.000 2.017 19 L HA -0.180 4.160 4.340 0.000 0.000 0.208 19 L C 2.246 179.144 176.870 0.046 0.000 1.073 19 L CA 1.229 56.098 54.840 0.049 0.000 0.745 19 L CB -0.284 41.806 42.059 0.051 0.000 0.894 19 L HN 0.043 nan 8.230 nan 0.000 0.432 20 V N 0.147 120.109 119.914 0.080 0.000 2.332 20 V HA -0.343 3.778 4.120 0.000 0.000 0.248 20 V C 2.698 178.812 176.094 0.032 0.000 1.055 20 V CA 2.258 64.597 62.300 0.066 0.000 1.038 20 V CB -0.792 31.111 31.823 0.134 0.000 0.651 20 V HN 0.525 nan 8.190 nan 0.000 0.450 21 R N -0.339 120.241 120.500 0.133 0.000 2.081 21 R HA -0.205 4.135 4.340 0.000 0.000 0.235 21 R C 2.369 178.671 176.300 0.002 0.000 1.131 21 R CA 1.904 58.122 56.100 0.197 0.000 0.960 21 R CB -0.211 30.248 30.300 0.264 0.000 0.856 21 R HN 0.595 nan 8.270 nan 0.000 0.436 22 Q N -0.339 119.460 119.800 -0.001 0.000 2.079 22 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 22 Q C 2.170 178.098 176.000 -0.119 0.000 0.974 22 Q CA 1.229 57.007 55.803 -0.042 0.000 0.840 22 Q CB 0.081 28.812 28.738 -0.010 0.000 0.898 22 Q HN 0.424 nan 8.270 nan 0.000 0.430 23 Q N 0.258 119.983 119.800 -0.125 0.000 2.291 23 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 23 Q C 0.735 176.557 176.000 -0.296 0.000 0.976 23 Q CA 1.024 56.733 55.803 -0.156 0.000 0.875 23 Q CB -0.115 28.560 28.738 -0.105 0.000 0.927 23 Q HN 0.378 nan 8.270 nan 0.000 0.450 24 N N -0.915 117.474 118.700 -0.519 0.000 2.280 24 N HA 0.124 4.864 4.740 0.000 0.000 0.192 24 N C 0.567 175.487 175.510 -0.983 0.000 1.109 24 N CA 0.569 53.038 53.050 -0.968 0.000 0.855 24 N CB 0.906 38.176 38.487 -2.028 0.000 0.974 24 N HN 0.320 nan 8.380 nan 0.000 0.482 25 G N -0.333 108.158 108.800 -0.515 0.000 2.153 25 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 25 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 25 G C -0.398 174.429 174.900 -0.122 0.000 0.994 25 G CA -0.129 44.805 45.100 -0.276 0.000 0.698 25 G HN 0.188 nan 8.290 nan 0.000 0.521 26 W N 0.705 122.015 121.300 0.015 0.000 2.283 26 W HA 0.674 5.334 4.660 0.000 0.000 0.341 26 W C 0.991 177.522 176.519 0.020 0.000 1.206 26 W CA -0.034 57.320 57.345 0.015 0.000 1.294 26 W CB 0.529 29.998 29.460 0.015 0.000 1.154 26 W HN 0.421 nan 8.180 nan 0.000 0.613 27 T N -1.891 112.823 114.554 0.266 0.000 2.948 27 T HA 0.257 4.607 4.350 0.000 0.000 0.285 27 T C 0.692 175.472 174.700 0.134 0.000 1.019 27 T CA -0.601 61.591 62.100 0.155 0.000 1.013 27 T CB 1.822 70.753 68.868 0.104 0.000 1.117 27 T HN 0.428 nan 8.240 nan 0.000 0.533 28 Q N 0.343 120.204 119.800 0.101 0.000 2.224 28 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 28 Q C 2.403 178.434 176.000 0.053 0.000 0.970 28 Q CA 1.296 57.149 55.803 0.084 0.000 0.865 28 Q CB -0.197 28.590 28.738 0.081 0.000 0.922 28 Q HN 0.693 nan 8.270 nan 0.000 0.445 29 S N 1.479 117.208 115.700 0.048 0.000 2.345 29 S HA -0.168 4.302 4.470 0.000 0.000 0.219 29 S C 1.862 176.467 174.600 0.008 0.000 1.031 29 S CA 1.526 59.742 58.200 0.027 0.000 0.984 29 S CB -0.174 63.043 63.200 0.029 0.000 0.874 29 S HN 0.535 nan 8.310 nan 0.000 0.451 30 E N 1.546 121.754 120.200 0.014 0.000 2.110 30 E HA -0.117 4.233 4.350 0.000 0.000 0.193 30 E C 1.946 178.497 176.600 -0.081 0.000 0.988 30 E CA 1.000 57.386 56.400 -0.024 0.000 0.804 30 E CB -0.581 29.114 29.700 -0.007 0.000 0.745 30 E HN 0.402 nan 8.360 nan 0.000 0.458 31 L N 0.953 122.127 121.223 -0.081 0.000 2.056 31 L HA -0.087 4.253 4.340 0.000 0.000 0.207 31 L C 2.814 179.630 176.870 -0.090 0.000 1.078 31 L CA 1.002 55.763 54.840 -0.132 0.000 0.749 31 L CB -0.607 41.396 42.059 -0.094 0.000 0.901 31 L HN 0.232 nan 8.230 nan 0.000 0.433 32 A N 0.341 123.134 122.820 -0.044 0.000 1.933 32 A HA -0.213 4.107 4.320 0.000 0.000 0.218 32 A C 2.331 179.891 177.584 -0.041 0.000 1.175 32 A CA 1.661 53.678 52.037 -0.034 0.000 0.628 32 A CB -0.323 18.673 19.000 -0.007 0.000 0.814 32 A HN 0.336 nan 8.150 nan 0.000 0.444 33 K N -0.152 120.223 120.400 -0.041 0.000 2.025 33 K HA -0.115 4.205 4.320 0.000 0.000 0.207 33 K C 2.062 178.629 176.600 -0.055 0.000 1.049 33 K CA 1.576 57.839 56.287 -0.040 0.000 0.933 33 K CB -0.181 32.299 32.500 -0.033 0.000 0.714 33 K HN 0.414 nan 8.250 nan 0.000 0.438 34 K N 0.925 121.278 120.400 -0.078 0.000 2.063 34 K HA -0.140 4.180 4.320 0.000 0.000 0.208 34 K C 1.981 178.530 176.600 -0.085 0.000 1.048 34 K CA 1.668 57.899 56.287 -0.094 0.000 0.928 34 K CB -0.209 32.207 32.500 -0.141 0.000 0.713 34 K HN 0.335 nan 8.250 nan 0.000 0.442 35 I N -3.368 117.150 120.570 -0.086 0.000 3.875 35 I HA 0.307 4.477 4.170 0.000 0.000 0.329 35 I C 0.646 176.730 176.117 -0.056 0.000 1.295 35 I CA 0.132 61.386 61.300 -0.077 0.000 1.129 35 I CB 0.282 38.227 38.000 -0.092 0.000 1.008 35 I HN 0.170 nan 8.210 nan 0.000 0.413 36 G N 2.954 111.726 108.800 -0.047 0.000 2.176 36 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 36 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 36 G C 0.039 174.924 174.900 -0.026 0.000 1.024 36 G CA 0.650 45.730 45.100 -0.033 0.000 0.755 36 G HN 0.778 nan 8.290 nan 0.000 0.507 37 I N -4.337 116.217 120.570 -0.026 0.000 3.108 37 I HA 0.790 4.960 4.170 0.000 0.000 0.312 37 I C 0.142 176.255 176.117 -0.006 0.000 1.095 37 I CA -1.806 59.485 61.300 -0.015 0.000 1.000 37 I CB 1.452 39.441 38.000 -0.018 0.000 1.229 37 I HN -0.114 nan 8.210 nan 0.000 0.454 38 K N 1.810 122.213 120.400 0.004 0.000 2.237 38 K HA 0.078 4.398 4.320 0.000 0.000 0.270 38 K C 0.723 177.335 176.600 0.020 0.000 1.015 38 K CA -0.406 55.888 56.287 0.012 0.000 0.949 38 K CB 0.860 33.370 32.500 0.017 0.000 0.976 38 K HN 0.625 nan 8.250 nan 0.000 0.472 39 Q N 2.266 122.079 119.800 0.022 0.000 2.170 39 Q HA -0.187 4.154 4.340 0.000 0.000 0.203 39 Q C 1.598 177.625 176.000 0.045 0.000 0.976 39 Q CA 1.950 57.772 55.803 0.033 0.000 0.858 39 Q CB -0.041 28.715 28.738 0.030 0.000 0.907 39 Q HN 0.783 nan 8.270 nan 0.000 0.433 40 A N 0.249 123.093 122.820 0.040 0.000 1.902 40 A HA -0.167 4.154 4.320 0.000 0.000 0.217 40 A C 2.283 179.904 177.584 0.061 0.000 1.181 40 A CA 2.017 54.081 52.037 0.045 0.000 0.623 40 A CB -0.958 18.064 19.000 0.036 0.000 0.818 40 A HN 0.514 nan 8.150 nan 0.000 0.443 41 T N 0.767 115.356 114.554 0.059 0.000 2.684 41 T HA -0.149 4.201 4.350 0.000 0.000 0.267 41 T C 1.797 176.570 174.700 0.121 0.000 1.036 41 T CA 1.548 63.694 62.100 0.076 0.000 1.148 41 T CB -0.363 68.534 68.868 0.049 0.000 0.863 41 T HN 0.364 nan 8.240 nan 0.000 0.436 42 I N 1.363 121.998 120.570 0.108 0.000 2.208 42 I HA -0.150 4.020 4.170 0.000 0.000 0.245 42 I C 2.781 179.020 176.117 0.203 0.000 1.097 42 I CA 1.235 62.634 61.300 0.166 0.000 1.363 42 I CB -1.327 36.744 38.000 0.118 0.000 1.051 42 I HN 0.288 nan 8.210 nan 0.000 0.413 43 S N 1.218 116.994 115.700 0.126 0.000 2.368 43 S HA -0.245 4.225 4.470 0.000 0.000 0.225 43 S C 1.849 176.501 174.600 0.087 0.000 1.030 43 S CA 2.112 60.369 58.200 0.094 0.000 0.999 43 S CB -0.405 62.833 63.200 0.063 0.000 0.844 43 S HN 0.529 nan 8.310 nan 0.000 0.459 44 N N 0.160 118.922 118.700 0.103 0.000 2.084 44 N HA -0.125 4.616 4.740 0.000 0.000 0.190 44 N C 1.563 177.138 175.510 0.109 0.000 1.030 44 N CA 1.784 54.887 53.050 0.089 0.000 0.849 44 N CB -0.672 37.872 38.487 0.095 0.000 1.012 44 N HN 0.461 nan 8.380 nan 0.000 0.423 45 F N 1.561 121.532 119.950 0.034 0.000 2.120 45 F HA -0.123 4.404 4.527 0.000 0.000 0.300 45 F C 1.966 177.787 175.800 0.035 0.000 1.095 45 F CA 1.695 59.719 58.000 0.041 0.000 1.249 45 F CB -0.429 38.607 39.000 0.060 0.000 0.995 45 F HN 0.191 nan 8.300 nan 0.000 0.480 46 E N -0.400 119.715 120.200 -0.141 0.000 2.150 46 E HA -0.167 4.183 4.350 0.000 0.000 0.193 46 E C 1.549 178.031 176.600 -0.196 0.000 0.985 46 E CA 1.118 57.369 56.400 -0.247 0.000 0.814 46 E CB -0.187 29.495 29.700 -0.031 0.000 0.752 46 E HN 0.551 nan 8.360 nan 0.000 0.466 47 N N 0.167 118.803 118.700 -0.107 0.000 2.368 47 N HA 0.011 4.751 4.740 0.000 0.000 0.178 47 N C 0.097 175.562 175.510 -0.076 0.000 1.076 47 N CA 0.324 53.327 53.050 -0.078 0.000 0.889 47 N CB 0.490 38.957 38.487 -0.033 0.000 1.040 47 N HN -0.027 nan 8.380 nan 0.000 0.463 48 N N 0.596 119.254 118.700 -0.070 0.000 2.672 48 N HA 0.176 4.916 4.740 0.000 0.000 0.295 48 N C -2.070 173.417 175.510 -0.039 0.000 1.924 48 N CA -1.065 51.958 53.050 -0.045 0.000 0.851 48 N CB 1.469 39.951 38.487 -0.008 0.000 1.281 48 N HN 0.021 nan 8.380 nan 0.000 0.494 49 P HA -0.114 nan 4.420 nan 0.000 0.221 49 P C 0.324 177.626 177.300 0.003 0.000 1.145 49 P CA 0.961 64.015 63.100 -0.076 0.000 0.795 49 P CB 0.616 32.151 31.700 -0.275 0.000 0.775 50 D N 0.797 121.187 120.400 -0.016 0.000 2.127 50 D HA -0.124 4.517 4.640 0.000 0.000 0.190 50 D C 0.912 177.225 176.300 0.022 0.000 1.000 50 D CA 1.179 55.178 54.000 -0.002 0.000 0.839 50 D CB -0.729 40.066 40.800 -0.007 0.000 0.955 50 D HN 0.236 nan 8.370 nan 0.000 0.446 51 N N 0.754 119.473 118.700 0.032 0.000 3.209 51 N HA 0.076 4.816 4.740 0.000 0.000 0.309 51 N C -0.681 174.870 175.510 0.070 0.000 1.384 51 N CA 0.182 53.258 53.050 0.043 0.000 1.173 51 N CB 0.794 39.301 38.487 0.034 0.000 1.460 51 N HN -0.017 nan 8.380 nan 0.000 0.534 52 T N 0.092 114.704 114.554 0.096 0.000 2.856 52 T HA 0.260 4.611 4.350 0.000 0.000 0.283 52 T C 0.563 175.337 174.700 0.124 0.000 1.008 52 T CA -0.272 61.913 62.100 0.141 0.000 0.997 52 T CB 2.049 71.076 68.868 0.266 0.000 0.992 52 T HN 0.034 nan 8.240 nan 0.000 0.454 53 T N 2.862 117.485 114.554 0.115 0.000 2.900 53 T HA 0.178 4.528 4.350 0.000 0.000 0.307 53 T C 1.743 176.544 174.700 0.168 0.000 1.065 53 T CA -0.283 61.885 62.100 0.113 0.000 1.105 53 T CB 0.321 69.241 68.868 0.088 0.000 0.979 53 T HN 0.394 nan 8.240 nan 0.000 0.544 54 L N 1.600 122.943 121.223 0.200 0.000 2.109 54 L HA -0.069 4.271 4.340 0.000 0.000 0.207 54 L C 2.950 180.059 176.870 0.397 0.000 1.086 54 L CA 1.105 56.160 54.840 0.358 0.000 0.760 54 L CB -0.854 41.421 42.059 0.360 0.000 0.910 54 L HN 0.826 nan 8.230 nan 0.000 0.437 55 T N -3.130 111.553 114.554 0.215 0.000 2.746 55 T HA -0.191 4.159 4.350 0.000 0.000 0.267 55 T C 1.828 176.586 174.700 0.097 0.000 1.039 55 T CA 1.788 63.974 62.100 0.142 0.000 1.142 55 T CB -0.774 68.127 68.868 0.055 0.000 0.866 55 T HN 0.213 nan 8.240 nan 0.000 0.444 56 T N 2.123 116.721 114.554 0.072 0.000 2.607 56 T HA -0.106 4.244 4.350 0.000 0.000 0.267 56 T C 1.437 176.083 174.700 -0.090 0.000 1.049 56 T CA 1.622 63.719 62.100 -0.005 0.000 1.162 56 T CB -0.742 68.136 68.868 0.017 0.000 0.863 56 T HN 0.416 nan 8.240 nan 0.000 0.424 57 F N 1.379 121.217 119.950 -0.187 0.000 2.091 57 F HA -0.136 4.391 4.527 0.000 0.000 0.299 57 F C 1.743 177.339 175.800 -0.339 0.000 1.103 57 F CA 1.156 58.931 58.000 -0.375 0.000 1.228 57 F CB -0.845 38.001 39.000 -0.258 0.000 0.984 57 F HN 0.146 nan 8.300 nan 0.000 0.477 58 F N 0.683 120.283 119.950 -0.583 0.000 2.259 58 F HA -0.043 4.484 4.527 0.000 0.000 0.298 58 F C 2.321 177.880 175.800 -0.401 0.000 1.088 58 F CA 1.360 58.986 58.000 -0.624 0.000 1.358 58 F CB -0.531 38.270 39.000 -0.331 0.000 1.040 58 F HN -0.110 nan 8.300 nan 0.000 0.505 59 K N 0.380 120.706 120.400 -0.123 0.000 2.057 59 K HA -0.135 4.185 4.320 0.000 0.000 0.207 59 K C 1.961 178.447 176.600 -0.190 0.000 1.049 59 K CA 1.520 57.733 56.287 -0.123 0.000 0.931 59 K CB -0.320 32.126 32.500 -0.090 0.000 0.714 59 K HN 0.251 nan 8.250 nan 0.000 0.440 60 I N 1.110 121.518 120.570 -0.270 0.000 2.394 60 I HA -0.250 3.920 4.170 0.000 0.000 0.251 60 I C 2.285 178.244 176.117 -0.262 0.000 1.136 60 I CA 0.840 61.977 61.300 -0.271 0.000 1.425 60 I CB -0.176 37.580 38.000 -0.406 0.000 1.079 60 I HN 0.198 nan 8.210 nan 0.000 0.425 61 L N 0.410 121.393 121.223 -0.400 0.000 2.093 61 L HA -0.215 4.126 4.340 0.000 0.000 0.208 61 L C 2.701 179.452 176.870 -0.197 0.000 1.085 61 L CA 1.578 56.204 54.840 -0.356 0.000 0.755 61 L CB -0.353 41.303 42.059 -0.671 0.000 0.904 61 L HN 0.381 nan 8.230 nan 0.000 0.435 62 Q N -0.726 118.968 119.800 -0.178 0.000 2.123 62 Q HA -0.152 4.189 4.340 0.000 0.000 0.199 62 Q C 2.281 178.193 176.000 -0.146 0.000 0.966 62 Q CA 1.718 57.448 55.803 -0.122 0.000 0.845 62 Q CB -0.182 28.498 28.738 -0.096 0.000 0.907 62 Q HN 0.603 nan 8.270 nan 0.000 0.439 63 S N 0.162 115.757 115.700 -0.175 0.000 2.474 63 S HA -0.029 4.441 4.470 0.000 0.000 0.235 63 S C 1.750 176.156 174.600 -0.323 0.000 0.997 63 S CA 0.527 58.584 58.200 -0.239 0.000 0.949 63 S CB -0.217 62.855 63.200 -0.213 0.000 0.766 63 S HN 0.294 nan 8.310 nan 0.000 0.517 64 L N 0.816 121.936 121.223 -0.173 0.000 2.611 64 L HA 0.313 4.653 4.340 0.000 0.000 0.229 64 L C 0.255 177.150 176.870 0.041 0.000 1.137 64 L CA 0.048 54.872 54.840 -0.026 0.000 0.901 64 L CB -0.614 41.525 42.059 0.134 0.000 1.098 64 L HN 0.290 nan 8.230 nan 0.000 0.456 65 E N -0.054 120.108 120.200 -0.063 0.000 2.389 65 E HA -0.223 4.127 4.350 0.000 0.000 0.243 65 E C -0.503 176.113 176.600 0.026 0.000 1.154 65 E CA 0.119 56.513 56.400 -0.010 0.000 0.723 65 E CB -1.070 28.659 29.700 0.049 0.000 1.261 65 E HN 0.171 nan 8.360 nan 0.000 0.390 66 L N -0.758 120.467 121.223 0.003 0.000 2.235 66 L HA 0.741 5.081 4.340 0.000 0.000 0.260 66 L C 0.168 177.028 176.870 -0.017 0.000 1.025 66 L CA -0.530 54.313 54.840 0.005 0.000 0.836 66 L CB 1.918 43.991 42.059 0.024 0.000 1.395 66 L HN 0.072 nan 8.230 nan 0.000 0.443 67 S N -0.208 115.491 115.700 -0.002 0.000 2.625 67 S HA 0.876 5.346 4.470 0.000 0.000 0.271 67 S C -1.251 173.375 174.600 0.043 0.000 1.161 67 S CA -0.613 57.597 58.200 0.017 0.000 0.820 67 S CB 1.341 64.559 63.200 0.031 0.000 1.137 67 S HN 0.552 nan 8.310 nan 0.000 0.470 68 M N 0.867 120.519 119.600 0.088 0.000 2.727 68 M HA 0.861 5.341 4.480 0.000 0.000 0.300 68 M C -0.576 175.794 176.300 0.118 0.000 1.246 68 M CA -0.492 54.877 55.300 0.115 0.000 0.835 68 M CB 1.874 34.566 32.600 0.154 0.000 1.755 68 M HN 0.521 nan 8.290 nan 0.000 0.473 69 T N 0.688 115.303 114.554 0.101 0.000 2.932 69 T HA 0.643 4.993 4.350 0.000 0.000 0.318 69 T C -1.352 173.386 174.700 0.063 0.000 1.265 69 T CA -0.755 61.394 62.100 0.081 0.000 1.036 69 T CB 1.308 70.214 68.868 0.063 0.000 1.209 69 T HN 0.742 nan 8.240 nan 0.000 0.484 70 L N 3.234 124.490 121.223 0.054 0.000 2.439 70 L HA 0.859 5.199 4.340 0.000 0.000 0.259 70 L C 0.355 177.237 176.870 0.020 0.000 1.129 70 L CA -0.699 54.160 54.840 0.032 0.000 0.803 70 L CB 1.197 43.279 42.059 0.037 0.000 1.161 70 L HN 1.013 nan 8.230 nan 0.000 0.462 71 C N -2.250 117.053 119.300 0.004 0.000 3.216 71 C HA 0.384 4.844 4.460 0.000 0.000 0.346 71 C C -1.245 173.747 174.990 0.003 0.000 1.384 71 C CA -1.224 57.798 59.018 0.007 0.000 1.208 71 C CB 1.207 28.953 27.740 0.009 0.000 1.483 71 C HN 0.729 nan 8.230 nan 0.000 0.453 72 D N 0.470 120.880 120.400 0.018 0.000 2.344 72 D HA 0.471 5.111 4.640 0.000 0.000 0.244 72 D C 0.691 177.019 176.300 0.046 0.000 1.134 72 D CA 0.349 54.367 54.000 0.031 0.000 0.930 72 D CB 1.600 42.420 40.800 0.034 0.000 1.175 72 D HN 0.982 nan 8.370 nan 0.000 0.437 73 A N 1.684 124.555 122.820 0.084 0.000 2.415 73 A HA 0.087 4.407 4.320 0.000 0.000 0.248 73 A C 0.548 178.209 177.584 0.128 0.000 1.299 73 A CA 0.139 52.278 52.037 0.170 0.000 0.899 73 A CB -0.405 18.777 19.000 0.303 0.000 0.997 73 A HN 0.601 nan 8.150 nan 0.000 0.506 74 K N 0.000 120.446 120.400 0.077 0.000 0.000 74 K HA 0.000 4.320 4.320 0.000 0.000 0.000 74 K CA 0.000 56.319 56.287 0.054 0.000 0.000 74 K CB 0.000 32.531 32.500 0.052 0.000 0.000 74 K HN 0.000 nan 8.250 nan 0.000 0.000