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 3bb9_1_F DATA FIRST_RESID 28 DATA SEQUENCE DSAAGNVVKQ FHAALQXGNE AIVRQSLAAN VQIYEGGKVE RSLTEYANHH DATA SEQUENCE XLADXAYLKG LTITPKEHQI TITGDIAIST SISHAQGEYK GKSIDSXTXE DATA SEQUENCE TLVLIKQADG RWKITHVHWS 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.249 176.300 -0.085 0.000 2.045 28 D CA 0.000 53.946 54.000 -0.089 0.000 0.868 28 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 29 S N -0.322 115.314 115.700 -0.107 0.000 2.615 29 S HA 0.724 5.193 4.470 -0.001 0.000 0.269 29 S C 1.145 175.675 174.600 -0.116 0.000 1.161 29 S CA -0.186 57.949 58.200 -0.110 0.000 0.817 29 S CB 1.379 64.472 63.200 -0.178 0.000 1.131 29 S HN 0.167 nan 8.310 nan 0.000 0.467 30 A N 0.982 123.758 122.820 -0.074 0.000 1.908 30 A HA 0.203 4.522 4.320 -0.001 0.000 0.218 30 A C 2.285 179.745 177.584 -0.208 0.000 1.181 30 A CA 2.214 54.245 52.037 -0.009 0.000 0.627 30 A CB -1.622 17.537 19.000 0.266 0.000 0.818 30 A HN 1.545 nan 8.150 nan 0.000 0.445 31 A N -0.541 121.872 122.820 -0.679 0.000 1.902 31 A HA 0.133 4.452 4.320 -0.001 0.000 0.217 31 A C 2.438 179.800 177.584 -0.371 0.000 1.181 31 A CA 1.904 53.429 52.037 -0.853 0.000 0.623 31 A CB -1.422 16.750 19.000 -1.379 0.000 0.818 31 A HN 0.767 nan 8.150 nan 0.000 0.443 32 G N 0.028 108.651 108.800 -0.295 0.000 2.442 32 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.219 32 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.219 32 G C 1.375 176.212 174.900 -0.106 0.000 1.141 32 G CA 1.120 46.106 45.100 -0.189 0.000 0.763 32 G HN 0.533 nan 8.290 nan 0.000 0.554 33 N N 0.366 119.015 118.700 -0.085 0.000 2.166 33 N HA -0.089 4.650 4.740 -0.001 0.000 0.186 33 N C 2.305 177.813 175.510 -0.003 0.000 1.019 33 N CA 1.045 54.078 53.050 -0.027 0.000 0.856 33 N CB -0.444 38.040 38.487 -0.005 0.000 0.993 33 N HN 0.218 nan 8.380 nan 0.000 0.426 34 V N 0.769 120.677 119.914 -0.010 0.000 2.358 34 V HA -0.139 3.981 4.120 -0.001 0.000 0.246 34 V C 2.437 178.541 176.094 0.016 0.000 1.047 34 V CA 0.965 63.280 62.300 0.025 0.000 1.035 34 V CB -0.476 31.374 31.823 0.045 0.000 0.658 34 V HN 0.038 nan 8.190 nan 0.000 0.452 35 V N -0.003 119.887 119.914 -0.041 0.000 2.282 35 V HA -0.341 3.779 4.120 -0.001 0.000 0.249 35 V C 2.442 178.415 176.094 -0.202 0.000 1.057 35 V CA 2.296 64.542 62.300 -0.090 0.000 1.032 35 V CB -0.762 31.037 31.823 -0.040 0.000 0.645 35 V HN 0.539 nan 8.190 nan 0.000 0.447 36 K N -0.335 120.022 120.400 -0.072 0.000 2.057 36 K HA -0.237 4.083 4.320 -0.001 0.000 0.206 36 K C 2.318 178.943 176.600 0.041 0.000 1.050 36 K CA 1.664 57.947 56.287 -0.007 0.000 0.935 36 K CB -0.248 32.277 32.500 0.041 0.000 0.715 36 K HN 0.574 nan 8.250 nan 0.000 0.439 37 Q N 0.496 120.332 119.800 0.059 0.000 2.096 37 Q HA -0.231 4.109 4.340 -0.001 0.000 0.204 37 Q C 2.005 178.099 176.000 0.157 0.000 0.982 37 Q CA 1.583 57.444 55.803 0.096 0.000 0.850 37 Q CB -0.188 28.605 28.738 0.092 0.000 0.901 37 Q HN 0.281 nan 8.270 nan 0.000 0.422 38 F N 0.892 120.843 119.950 0.003 0.000 2.075 38 F HA -0.184 4.343 4.527 -0.001 0.000 0.297 38 F C 1.842 177.735 175.800 0.155 0.000 1.113 38 F CA 2.264 60.298 58.000 0.057 0.000 1.218 38 F CB -0.641 38.369 39.000 0.017 0.000 0.984 38 F HN 0.213 nan 8.300 nan 0.000 0.472 39 H N -0.592 118.437 119.070 -0.068 0.000 2.319 39 H HA -0.115 4.441 4.556 -0.001 0.000 0.299 39 H C 2.374 177.626 175.328 -0.128 0.000 1.092 39 H CA 0.797 56.741 56.048 -0.174 0.000 1.302 39 H CB -0.351 29.392 29.762 -0.031 0.000 1.373 39 H HN 0.395 nan 8.280 nan 0.000 0.497 40 A N 1.319 124.195 122.820 0.093 0.000 1.858 40 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 40 A C 2.599 180.192 177.584 0.014 0.000 1.190 40 A CA 1.533 53.597 52.037 0.045 0.000 0.617 40 A CB -1.096 17.937 19.000 0.055 0.000 0.827 40 A HN 0.472 nan 8.150 nan 0.000 0.443 41 A N -0.522 122.316 122.820 0.030 0.000 1.940 41 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 41 A C 2.202 179.782 177.584 -0.006 0.000 1.176 41 A CA 1.623 53.681 52.037 0.033 0.000 0.631 41 A CB -0.621 18.433 19.000 0.090 0.000 0.814 41 A HN 0.484 nan 8.150 nan 0.000 0.446 42 L N -0.798 120.378 121.223 -0.079 0.000 2.093 42 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 42 L C 1.687 178.502 176.870 -0.091 0.000 1.085 42 L CA 0.714 55.490 54.840 -0.108 0.000 0.755 42 L CB -0.362 41.546 42.059 -0.252 0.000 0.904 42 L HN 0.527 nan 8.230 nan 0.000 0.435 46 N N 1.338 120.055 118.700 0.029 0.000 2.645 46 N HA 0.212 4.952 4.740 -0.001 0.000 0.233 46 N C 1.155 176.701 175.510 0.061 0.000 1.058 46 N CA -0.222 52.853 53.050 0.041 0.000 0.942 46 N CB 0.860 39.373 38.487 0.043 0.000 1.210 46 N HN 0.460 nan 8.380 nan 0.000 0.512 47 E N 1.731 121.964 120.200 0.055 0.000 2.110 47 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 47 E C 1.544 178.192 176.600 0.080 0.000 0.988 47 E CA 1.292 57.733 56.400 0.068 0.000 0.804 47 E CB 0.101 29.829 29.700 0.046 0.000 0.745 47 E HN 0.700 nan 8.360 nan 0.000 0.458 48 A N 1.278 124.137 122.820 0.065 0.000 1.883 48 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 48 A C 2.166 179.798 177.584 0.080 0.000 1.186 48 A CA 1.225 53.301 52.037 0.064 0.000 0.624 48 A CB -0.550 18.479 19.000 0.048 0.000 0.822 48 A HN 0.152 nan 8.150 nan 0.000 0.444 49 I N -0.663 119.961 120.570 0.089 0.000 2.439 49 I HA -0.151 4.019 4.170 -0.001 0.000 0.251 49 I C 2.279 178.495 176.117 0.164 0.000 1.139 49 I CA 0.604 61.969 61.300 0.109 0.000 1.438 49 I CB -0.285 37.775 38.000 0.099 0.000 1.085 49 I HN 0.135 nan 8.210 nan 0.000 0.427 50 V N 1.185 121.216 119.914 0.195 0.000 2.255 50 V HA -0.310 3.809 4.120 -0.001 0.000 0.247 50 V C 2.602 178.843 176.094 0.245 0.000 1.051 50 V CA 1.988 64.472 62.300 0.307 0.000 1.018 50 V CB -0.757 31.253 31.823 0.312 0.000 0.641 50 V HN 0.380 nan 8.190 nan 0.000 0.445 51 R N -0.364 120.239 120.500 0.172 0.000 2.091 51 R HA -0.250 4.089 4.340 -0.001 0.000 0.238 51 R C 2.447 178.799 176.300 0.086 0.000 1.136 51 R CA 1.960 58.135 56.100 0.125 0.000 0.959 51 R CB -0.439 29.918 30.300 0.096 0.000 0.856 51 R HN 0.622 nan 8.270 nan 0.000 0.437 52 Q N 0.254 120.104 119.800 0.083 0.000 2.226 52 Q HA -0.115 4.224 4.340 -0.001 0.000 0.204 52 Q C 1.385 177.413 176.000 0.048 0.000 0.975 52 Q CA 1.591 57.429 55.803 0.060 0.000 0.866 52 Q CB 0.168 28.945 28.738 0.063 0.000 0.915 52 Q HN 0.216 nan 8.270 nan 0.000 0.440 53 S N -0.073 115.663 115.700 0.061 0.000 2.470 53 S HA 0.147 4.617 4.470 -0.001 0.000 0.225 53 S C 0.483 175.019 174.600 -0.106 0.000 1.006 53 S CA 0.097 58.300 58.200 0.005 0.000 0.934 53 S CB 0.223 63.464 63.200 0.067 0.000 0.778 53 S HN 0.255 nan 8.310 nan 0.000 0.517 54 L N 1.683 122.856 121.223 -0.084 0.000 2.309 54 L HA 0.576 4.916 4.340 -0.001 0.000 0.282 54 L C 0.301 177.128 176.870 -0.072 0.000 1.036 54 L CA -0.921 53.834 54.840 -0.140 0.000 0.806 54 L CB 1.061 43.056 42.059 -0.107 0.000 1.220 54 L HN 0.061 nan 8.230 nan 0.000 0.429 55 A N 2.253 125.022 122.820 -0.086 0.000 2.445 55 A HA 0.410 4.729 4.320 -0.001 0.000 0.242 55 A C 1.300 178.864 177.584 -0.034 0.000 1.075 55 A CA 0.436 52.442 52.037 -0.052 0.000 0.777 55 A CB 0.554 19.521 19.000 -0.056 0.000 1.013 55 A HN 0.980 nan 8.150 nan 0.000 0.493 56 A N 1.878 124.687 122.820 -0.018 0.000 1.948 56 A HA -0.189 4.131 4.320 -0.001 0.000 0.220 56 A C 1.411 178.993 177.584 -0.004 0.000 1.177 56 A CA 1.966 54.002 52.037 -0.003 0.000 0.636 56 A CB -0.625 18.375 19.000 -0.001 0.000 0.815 56 A HN 1.072 nan 8.150 nan 0.000 0.449 57 N N -0.309 118.381 118.700 -0.017 0.000 2.376 57 N HA 0.139 4.879 4.740 -0.001 0.000 0.249 57 N C -0.150 175.341 175.510 -0.033 0.000 1.140 57 N CA -0.079 52.961 53.050 -0.017 0.000 0.870 57 N CB -0.485 37.991 38.487 -0.018 0.000 1.124 57 N HN 0.163 nan 8.380 nan 0.000 0.505 58 V N 0.618 120.501 119.914 -0.052 0.000 2.763 58 V HA -0.013 4.107 4.120 -0.001 0.000 0.306 58 V C 0.164 176.208 176.094 -0.083 0.000 1.059 58 V CA 0.006 62.246 62.300 -0.099 0.000 1.138 58 V CB 0.832 32.554 31.823 -0.169 0.000 0.940 58 V HN 0.543 nan 8.190 nan 0.000 0.489 59 Q N 5.777 125.522 119.800 -0.091 0.000 2.293 59 Q HA 0.555 4.894 4.340 -0.001 0.000 0.261 59 Q C -1.165 174.722 176.000 -0.188 0.000 0.960 59 Q CA -0.612 55.159 55.803 -0.054 0.000 0.882 59 Q CB 1.411 30.160 28.738 0.019 0.000 1.275 59 Q HN 0.788 nan 8.270 nan 0.000 0.445 60 I N 4.487 124.977 120.570 -0.135 0.000 2.410 60 I HA 0.253 4.423 4.170 -0.001 0.000 0.286 60 I C -1.302 174.850 176.117 0.059 0.000 1.009 60 I CA -0.919 60.229 61.300 -0.253 0.000 1.111 60 I CB 0.979 38.761 38.000 -0.364 0.000 1.262 60 I HN 0.616 nan 8.210 nan 0.000 0.443 61 Y N 4.725 124.842 120.300 -0.305 0.000 2.353 61 Y HA 0.495 5.045 4.550 -0.001 0.000 0.340 61 Y C 0.169 176.010 175.900 -0.098 0.000 0.972 61 Y CA -1.116 56.844 58.100 -0.234 0.000 1.157 61 Y CB 1.244 39.407 38.460 -0.495 0.000 1.157 61 Y HN 0.518 nan 8.280 nan 0.000 0.495 62 E N 1.031 121.334 120.200 0.173 0.000 2.343 62 E HA 0.454 4.803 4.350 -0.001 0.000 0.286 62 E C 0.116 176.796 176.600 0.134 0.000 0.915 62 E CA -0.130 56.423 56.400 0.255 0.000 0.784 62 E CB 1.275 31.258 29.700 0.471 0.000 1.251 62 E HN 0.743 nan 8.360 nan 0.000 0.407 63 G N 2.670 111.534 108.800 0.107 0.000 2.305 63 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.287 63 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.287 63 G C 0.894 175.795 174.900 0.002 0.000 1.036 63 G CA 0.822 45.949 45.100 0.045 0.000 0.887 63 G HN 1.559 nan 8.290 nan 0.000 0.505 64 G N -2.721 106.063 108.800 -0.027 0.000 2.176 64 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.253 64 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.253 64 G C 0.287 175.133 174.900 -0.090 0.000 0.979 64 G CA 1.122 46.180 45.100 -0.069 0.000 0.641 64 G HN 1.621 nan 8.290 nan 0.000 0.530 65 K N -0.871 119.492 120.400 -0.063 0.000 2.259 65 K HA 0.814 5.134 4.320 -0.001 0.000 0.252 65 K C -0.340 176.248 176.600 -0.019 0.000 0.936 65 K CA -0.148 56.120 56.287 -0.033 0.000 0.810 65 K CB 2.674 35.179 32.500 0.009 0.000 1.143 65 K HN 1.223 nan 8.250 nan 0.000 0.427 66 V N 1.487 121.401 119.914 0.001 0.000 2.540 66 V HA 0.550 4.670 4.120 -0.001 0.000 0.302 66 V C -1.087 175.083 176.094 0.127 0.000 1.035 66 V CA -0.516 61.833 62.300 0.081 0.000 0.873 66 V CB 1.732 33.592 31.823 0.062 0.000 0.992 66 V HN 0.923 nan 8.190 nan 0.000 0.428 67 E N 4.117 124.414 120.200 0.162 0.000 2.204 67 E HA 0.570 4.919 4.350 -0.001 0.000 0.276 67 E C 0.168 176.830 176.600 0.103 0.000 0.974 67 E CA -0.351 56.139 56.400 0.150 0.000 0.815 67 E CB 1.805 31.636 29.700 0.218 0.000 1.119 67 E HN 0.643 nan 8.360 nan 0.000 0.393 68 R N 0.612 121.164 120.500 0.087 0.000 2.437 68 R HA 0.220 4.560 4.340 -0.001 0.000 0.257 68 R C -0.289 176.035 176.300 0.041 0.000 0.927 68 R CA 0.047 56.182 56.100 0.060 0.000 1.078 68 R CB 0.564 30.898 30.300 0.057 0.000 1.161 68 R HN 0.506 nan 8.270 nan 0.000 0.529 69 S N -1.389 114.343 115.700 0.054 0.000 2.596 69 S HA 0.161 4.630 4.470 -0.001 0.000 0.270 69 S C 0.212 174.858 174.600 0.077 0.000 1.155 69 S CA -0.905 57.322 58.200 0.046 0.000 0.827 69 S CB 1.307 64.534 63.200 0.045 0.000 1.130 69 S HN -0.025 nan 8.310 nan 0.000 0.467 70 L N 1.895 123.157 121.223 0.065 0.000 2.042 70 L HA 0.025 4.365 4.340 -0.001 0.000 0.210 70 L C 2.332 179.283 176.870 0.136 0.000 1.076 70 L CA 2.714 57.623 54.840 0.114 0.000 0.749 70 L CB -1.719 40.386 42.059 0.076 0.000 0.893 70 L HN 0.978 nan 8.230 nan 0.000 0.432 71 T N -0.577 114.030 114.554 0.088 0.000 2.684 71 T HA -0.269 4.081 4.350 -0.001 0.000 0.267 71 T C 1.733 176.483 174.700 0.084 0.000 1.036 71 T CA 1.774 63.917 62.100 0.073 0.000 1.148 71 T CB -0.250 68.648 68.868 0.049 0.000 0.863 71 T HN 0.535 nan 8.240 nan 0.000 0.436 72 E N -0.308 119.952 120.200 0.100 0.000 2.038 72 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 72 E C 2.086 178.777 176.600 0.152 0.000 1.000 72 E CA 1.133 57.599 56.400 0.110 0.000 0.803 72 E CB -0.262 29.505 29.700 0.111 0.000 0.750 72 E HN 0.591 nan 8.360 nan 0.000 0.448 73 Y N 0.775 121.114 120.300 0.064 0.000 2.128 73 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 73 Y C 2.056 178.010 175.900 0.089 0.000 1.154 73 Y CA 1.909 60.053 58.100 0.074 0.000 1.149 73 Y CB -0.704 37.769 38.460 0.020 0.000 0.976 73 Y HN 0.137 nan 8.280 nan 0.000 0.505 74 A N 0.149 122.949 122.820 -0.033 0.000 2.015 74 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 74 A C 1.953 179.483 177.584 -0.090 0.000 1.163 74 A CA 1.706 53.678 52.037 -0.107 0.000 0.646 74 A CB -0.657 18.361 19.000 0.030 0.000 0.806 74 A HN 0.577 nan 8.150 nan 0.000 0.448 75 N N -1.095 117.585 118.700 -0.033 0.000 2.331 75 N HA -0.053 4.687 4.740 -0.001 0.000 0.180 75 N C 1.384 176.881 175.510 -0.021 0.000 1.019 75 N CA 1.721 54.763 53.050 -0.013 0.000 0.881 75 N CB -0.213 38.283 38.487 0.015 0.000 0.972 75 N HN 0.866 nan 8.380 nan 0.000 0.435 76 H N -3.638 115.413 119.070 -0.030 0.000 2.258 76 H HA 0.216 4.772 4.556 -0.001 0.000 0.185 76 H C 1.003 176.325 175.328 -0.009 0.000 0.986 76 H CA -0.257 55.789 56.048 -0.004 0.000 1.166 76 H CB -0.363 29.423 29.762 0.040 0.000 1.161 76 H HN 0.148 nan 8.280 nan 0.000 0.420 80 A N 0.297 123.124 122.820 0.012 0.000 1.877 80 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 80 A C 0.862 178.446 177.584 -0.000 0.000 1.186 80 A CA 1.533 53.582 52.037 0.019 0.000 0.620 80 A CB -0.459 18.545 19.000 0.006 0.000 0.822 80 A HN 0.389 nan 8.150 nan 0.000 0.443 84 Y N 1.830 121.849 120.300 -0.469 0.000 2.128 84 Y HA -0.082 4.467 4.550 -0.001 0.000 0.284 84 Y C 1.798 177.457 175.900 -0.402 0.000 1.154 84 Y CA 2.502 60.105 58.100 -0.829 0.000 1.149 84 Y CB -0.247 37.776 38.460 -0.729 0.000 0.976 84 Y HN 0.270 nan 8.280 nan 0.000 0.505 85 L N -0.032 120.994 121.223 -0.328 0.000 2.376 85 L HA -0.118 4.222 4.340 -0.001 0.000 0.219 85 L C 2.349 179.077 176.870 -0.237 0.000 1.133 85 L CA 1.021 55.662 54.840 -0.331 0.000 0.816 85 L CB -0.448 41.488 42.059 -0.205 0.000 0.933 85 L HN 0.073 nan 8.230 nan 0.000 0.449 86 K N 0.943 121.248 120.400 -0.158 0.000 2.063 86 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 86 K C 1.621 178.169 176.600 -0.086 0.000 1.048 86 K CA 1.419 57.654 56.287 -0.087 0.000 0.928 86 K CB -0.365 32.117 32.500 -0.030 0.000 0.713 86 K HN 0.253 nan 8.250 nan 0.000 0.442 87 G N -0.387 108.355 108.800 -0.096 0.000 3.448 87 G HA2 0.260 4.220 3.960 -0.001 0.000 0.261 87 G HA3 0.260 4.220 3.960 -0.001 0.000 0.261 87 G C -0.425 174.396 174.900 -0.132 0.000 1.173 87 G CA -0.337 44.715 45.100 -0.079 0.000 0.835 87 G HN 0.084 nan 8.290 nan 0.000 0.534 88 L N -0.027 121.083 121.223 -0.188 0.000 2.341 88 L HA 0.503 4.842 4.340 -0.001 0.000 0.267 88 L C -0.422 176.352 176.870 -0.159 0.000 1.009 88 L CA -0.787 53.926 54.840 -0.212 0.000 0.819 88 L CB 2.532 44.389 42.059 -0.337 0.000 1.323 88 L HN -0.161 nan 8.230 nan 0.000 0.425 89 T N 3.333 117.805 114.554 -0.136 0.000 2.758 89 T HA 0.512 4.861 4.350 -0.001 0.000 0.285 89 T C -0.233 174.395 174.700 -0.119 0.000 0.981 89 T CA -0.326 61.714 62.100 -0.099 0.000 0.965 89 T CB 1.027 69.862 68.868 -0.055 0.000 0.927 89 T HN 0.149 nan 8.240 nan 0.000 0.448 90 I N 4.042 124.546 120.570 -0.110 0.000 2.330 90 I HA 0.255 4.424 4.170 -0.001 0.000 0.286 90 I C 0.436 176.518 176.117 -0.058 0.000 1.025 90 I CA -0.549 60.681 61.300 -0.117 0.000 1.197 90 I CB 0.723 38.628 38.000 -0.159 0.000 1.358 90 I HN 0.542 nan 8.210 nan 0.000 0.467 91 T N 8.235 122.782 114.554 -0.012 0.000 2.753 91 T HA 0.341 4.690 4.350 -0.001 0.000 0.297 91 T C -2.413 172.306 174.700 0.032 0.000 0.981 91 T CA -1.356 60.763 62.100 0.031 0.000 0.956 91 T CB 1.086 70.003 68.868 0.083 0.000 0.936 91 T HN 0.251 nan 8.240 nan 0.000 0.463 92 P HA 0.179 nan 4.420 nan 0.000 0.265 92 P C 0.568 177.895 177.300 0.045 0.000 1.193 92 P CA -0.262 62.860 63.100 0.036 0.000 0.765 92 P CB 0.837 32.579 31.700 0.069 0.000 0.823 93 K N 1.750 122.176 120.400 0.044 0.000 2.362 93 K HA 0.135 4.455 4.320 -0.001 0.000 0.203 93 K C 0.556 177.184 176.600 0.047 0.000 1.198 93 K CA 0.932 57.242 56.287 0.038 0.000 0.908 93 K CB 0.557 33.078 32.500 0.034 0.000 1.236 93 K HN 0.665 nan 8.250 nan 0.000 0.487 94 E N -0.744 119.491 120.200 0.058 0.000 2.412 94 E HA 0.449 4.798 4.350 -0.001 0.000 0.279 94 E C -1.386 175.296 176.600 0.138 0.000 0.984 94 E CA -0.852 55.598 56.400 0.084 0.000 0.788 94 E CB 2.324 32.059 29.700 0.059 0.000 1.277 94 E HN 0.137 nan 8.360 nan 0.000 0.455 95 H N -0.095 118.995 119.070 0.034 0.000 3.087 95 H HA 0.277 4.833 4.556 -0.001 0.000 0.348 95 H C -1.797 173.544 175.328 0.020 0.000 1.092 95 H CA -0.549 55.523 56.048 0.041 0.000 1.285 95 H CB 2.008 31.805 29.762 0.057 0.000 1.875 95 H HN 0.472 nan 8.280 nan 0.000 0.512 96 Q N 4.672 124.652 119.800 0.300 0.000 2.347 96 Q HA 0.524 4.863 4.340 -0.001 0.000 0.271 96 Q C -0.616 175.442 176.000 0.097 0.000 1.064 96 Q CA -0.842 55.023 55.803 0.104 0.000 0.800 96 Q CB 2.911 31.689 28.738 0.068 0.000 1.304 96 Q HN 0.535 nan 8.270 nan 0.000 0.438 97 I N 1.243 121.786 120.570 -0.046 0.000 2.498 97 I HA 0.570 4.739 4.170 -0.001 0.000 0.290 97 I C -0.462 175.608 176.117 -0.078 0.000 1.032 97 I CA -0.787 60.473 61.300 -0.066 0.000 1.073 97 I CB 2.595 40.499 38.000 -0.161 0.000 1.251 97 I HN 0.607 nan 8.210 nan 0.000 0.426 98 T N 6.634 121.151 114.554 -0.063 0.000 2.786 98 T HA 0.593 4.943 4.350 -0.001 0.000 0.283 98 T C -0.148 174.506 174.700 -0.077 0.000 0.992 98 T CA -0.358 61.708 62.100 -0.057 0.000 0.954 98 T CB 1.276 70.130 68.868 -0.025 0.000 0.934 98 T HN 0.282 nan 8.240 nan 0.000 0.440 99 I N 3.123 123.645 120.570 -0.080 0.000 2.354 99 I HA 0.383 4.553 4.170 -0.001 0.000 0.292 99 I C -0.013 176.117 176.117 0.022 0.000 0.989 99 I CA -0.616 60.648 61.300 -0.061 0.000 1.188 99 I CB 1.435 39.373 38.000 -0.103 0.000 1.342 99 I HN 0.541 nan 8.210 nan 0.000 0.457 100 T N 4.731 119.327 114.554 0.069 0.000 3.009 100 T HA 0.525 4.875 4.350 -0.001 0.000 0.346 100 T C 0.531 175.292 174.700 0.102 0.000 1.092 100 T CA -0.075 62.066 62.100 0.067 0.000 1.080 100 T CB 1.286 70.179 68.868 0.041 0.000 1.037 100 T HN 1.103 nan 8.240 nan 0.000 0.487 101 G N 3.728 112.594 108.800 0.111 0.000 2.561 101 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.289 101 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.289 101 G C 0.295 175.289 174.900 0.158 0.000 1.169 101 G CA 0.343 45.503 45.100 0.100 0.000 0.980 101 G HN 0.574 nan 8.290 nan 0.000 0.550 102 D N 0.868 121.314 120.400 0.076 0.000 2.328 102 D HA 0.322 4.962 4.640 -0.001 0.000 0.226 102 D C 0.769 177.154 176.300 0.142 0.000 1.066 102 D CA 0.549 54.543 54.000 -0.010 0.000 0.861 102 D CB 0.359 41.107 40.800 -0.088 0.000 0.912 102 D HN 0.467 nan 8.370 nan 0.000 0.521 103 I N 0.129 120.870 120.570 0.285 0.000 2.608 103 I HA 0.538 4.707 4.170 -0.001 0.000 0.295 103 I C -1.524 174.753 176.117 0.267 0.000 1.049 103 I CA -0.869 60.606 61.300 0.292 0.000 1.063 103 I CB 1.771 39.843 38.000 0.121 0.000 1.248 103 I HN -0.183 nan 8.210 nan 0.000 0.424 104 A N 8.023 130.940 122.820 0.162 0.000 2.386 104 A HA 0.783 5.103 4.320 -0.001 0.000 0.311 104 A C -1.284 176.270 177.584 -0.051 0.000 1.068 104 A CA -0.552 51.426 52.037 -0.099 0.000 0.743 104 A CB 1.336 20.032 19.000 -0.506 0.000 1.258 104 A HN 0.504 nan 8.150 nan 0.000 0.429 105 I N 1.824 122.364 120.570 -0.050 0.000 2.382 105 I HA 0.381 4.551 4.170 -0.001 0.000 0.286 105 I C 0.223 176.337 176.117 -0.006 0.000 1.002 105 I CA -0.179 61.112 61.300 -0.015 0.000 1.135 105 I CB 1.264 39.266 38.000 0.003 0.000 1.288 105 I HN 0.563 nan 8.210 nan 0.000 0.448 106 S N 5.094 120.807 115.700 0.022 0.000 2.437 106 S HA 0.678 5.148 4.470 -0.001 0.000 0.305 106 S C -0.126 174.527 174.600 0.088 0.000 1.109 106 S CA -0.308 57.956 58.200 0.106 0.000 1.099 106 S CB 0.639 63.934 63.200 0.158 0.000 1.004 106 S HN 0.729 nan 8.310 nan 0.000 0.475 107 T N 1.657 116.281 114.554 0.116 0.000 2.840 107 T HA 0.742 5.092 4.350 -0.001 0.000 0.287 107 T C -0.524 174.196 174.700 0.034 0.000 0.991 107 T CA -0.715 61.421 62.100 0.059 0.000 0.964 107 T CB 1.121 70.019 68.868 0.050 0.000 0.954 107 T HN 0.670 nan 8.240 nan 0.000 0.438 108 S N 2.749 118.418 115.700 -0.051 0.000 2.588 108 S HA 0.833 5.303 4.470 -0.001 0.000 0.275 108 S C -1.060 173.518 174.600 -0.038 0.000 1.130 108 S CA -1.022 57.111 58.200 -0.112 0.000 0.855 108 S CB 1.334 64.285 63.200 -0.413 0.000 1.116 108 S HN 0.806 nan 8.310 nan 0.000 0.472 109 I N 1.650 122.208 120.570 -0.021 0.000 2.499 109 I HA 0.549 4.718 4.170 -0.001 0.000 0.288 109 I C -0.506 175.608 176.117 -0.004 0.000 1.048 109 I CA -0.292 61.007 61.300 -0.002 0.000 1.062 109 I CB 2.326 40.336 38.000 0.018 0.000 1.238 109 I HN 0.703 nan 8.210 nan 0.000 0.426 110 S N 2.624 118.316 115.700 -0.014 0.000 2.667 110 S HA 0.497 4.967 4.470 -0.001 0.000 0.292 110 S C -1.287 173.335 174.600 0.038 0.000 1.126 110 S CA -0.651 57.544 58.200 -0.008 0.000 0.881 110 S CB 1.863 65.013 63.200 -0.082 0.000 1.132 110 S HN 0.637 nan 8.310 nan 0.000 0.492 111 H N 0.597 119.638 119.070 -0.049 0.000 2.511 111 H HA 0.695 5.251 4.556 -0.001 0.000 0.328 111 H C -0.640 174.654 175.328 -0.057 0.000 1.044 111 H CA -0.318 55.706 56.048 -0.041 0.000 1.212 111 H CB 0.755 30.499 29.762 -0.029 0.000 1.428 111 H HN 0.720 nan 8.280 nan 0.000 0.483 112 A N 5.259 127.755 122.820 -0.540 0.000 2.271 112 A HA 0.507 4.827 4.320 -0.001 0.000 0.317 112 A C -0.856 176.413 177.584 -0.525 0.000 1.245 112 A CA -0.700 51.089 52.037 -0.413 0.000 0.857 112 A CB 0.647 19.497 19.000 -0.250 0.000 1.175 112 A HN 0.846 nan 8.150 nan 0.000 0.512 113 Q N 1.222 120.810 119.800 -0.354 0.000 2.331 113 Q HA 0.700 5.039 4.340 -0.001 0.000 0.272 113 Q C 0.104 176.017 176.000 -0.146 0.000 1.062 113 Q CA -0.280 55.390 55.803 -0.221 0.000 0.806 113 Q CB 2.597 31.275 28.738 -0.099 0.000 1.312 113 Q HN 1.340 nan 8.270 nan 0.000 0.431 114 G N 0.396 109.131 108.800 -0.109 0.000 2.439 114 G HA2 0.420 4.379 3.960 -0.001 0.000 0.186 114 G HA3 0.420 4.379 3.960 -0.001 0.000 0.186 114 G C -1.683 173.178 174.900 -0.064 0.000 1.260 114 G CA -0.062 44.986 45.100 -0.087 0.000 1.020 114 G HN 0.736 nan 8.290 nan 0.000 0.470 115 E N -1.593 118.574 120.200 -0.056 0.000 2.383 115 E HA 0.713 5.062 4.350 -0.001 0.000 0.275 115 E C -1.901 174.725 176.600 0.044 0.000 0.918 115 E CA -0.590 55.802 56.400 -0.013 0.000 0.764 115 E CB 2.548 32.239 29.700 -0.015 0.000 1.252 115 E HN 1.835 nan 8.360 nan 0.000 0.449 116 Y N 1.766 122.027 120.300 -0.065 0.000 2.396 116 Y HA 0.459 5.009 4.550 -0.000 0.000 0.332 116 Y C -0.159 175.748 175.900 0.012 0.000 1.034 116 Y CA -1.329 56.752 58.100 -0.031 0.000 1.057 116 Y CB 1.719 40.181 38.460 0.002 0.000 1.220 116 Y HN 0.606 nan 8.280 nan 0.000 0.440 117 K N 4.516 124.579 120.400 -0.562 0.000 3.077 117 K HA -0.204 4.115 4.320 -0.001 0.000 0.264 117 K C 0.867 177.357 176.600 -0.183 0.000 1.008 117 K CA 1.216 57.239 56.287 -0.440 0.000 0.740 117 K CB -1.745 30.421 32.500 -0.558 0.000 1.273 117 K HN 1.600 nan 8.250 nan 0.000 0.477 118 G N -0.298 108.431 108.800 -0.118 0.000 2.184 118 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.264 118 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.264 118 G C 0.016 174.897 174.900 -0.030 0.000 0.975 118 G CA 0.940 46.003 45.100 -0.062 0.000 0.642 118 G HN 0.440 nan 8.290 nan 0.000 0.536 119 K N 1.085 121.478 120.400 -0.011 0.000 2.235 119 K HA 0.552 4.871 4.320 -0.001 0.000 0.266 119 K C 0.046 176.662 176.600 0.026 0.000 0.980 119 K CA -0.387 55.911 56.287 0.019 0.000 0.849 119 K CB 0.770 33.299 32.500 0.049 0.000 1.098 119 K HN 0.052 nan 8.250 nan 0.000 0.445 120 S N 4.391 120.100 115.700 0.014 0.000 2.510 120 S HA 0.213 4.683 4.470 -0.001 0.000 0.279 120 S C 0.120 174.727 174.600 0.012 0.000 1.284 120 S CA -0.275 57.929 58.200 0.007 0.000 1.059 120 S CB 0.079 63.282 63.200 0.004 0.000 0.901 120 S HN 0.449 nan 8.310 nan 0.000 0.491 121 I N 3.181 123.747 120.570 -0.008 0.000 2.404 121 I HA 0.393 4.563 4.170 -0.001 0.000 0.293 121 I C -0.360 175.723 176.117 -0.056 0.000 0.992 121 I CA -0.301 60.987 61.300 -0.020 0.000 1.149 121 I CB 1.555 39.530 38.000 -0.042 0.000 1.315 121 I HN 0.449 nan 8.210 nan 0.000 0.446 122 D N 5.073 125.447 120.400 -0.044 0.000 2.318 122 D HA 0.341 4.981 4.640 -0.001 0.000 0.233 122 D C -1.121 175.167 176.300 -0.020 0.000 1.348 122 D CA 0.010 53.979 54.000 -0.051 0.000 0.983 122 D CB 1.288 42.111 40.800 0.037 0.000 1.416 122 D HN 0.628 nan 8.370 nan 0.000 0.558 128 T N 4.876 119.446 114.554 0.027 0.000 2.770 128 T HA 0.535 4.885 4.350 -0.001 0.000 0.283 128 T C -0.328 174.342 174.700 -0.050 0.000 0.988 128 T CA -0.413 61.692 62.100 0.008 0.000 0.957 128 T CB 0.389 69.274 68.868 0.029 0.000 0.930 128 T HN 0.287 nan 8.240 nan 0.000 0.443 129 L N 2.921 124.127 121.223 -0.029 0.000 2.365 129 L HA 0.717 5.057 4.340 -0.001 0.000 0.273 129 L C -0.573 176.276 176.870 -0.036 0.000 1.000 129 L CA -1.302 53.486 54.840 -0.087 0.000 0.819 129 L CB 2.017 44.025 42.059 -0.085 0.000 1.284 129 L HN 0.303 nan 8.230 nan 0.000 0.418 130 V N 3.928 123.822 119.914 -0.033 0.000 2.398 130 V HA 0.472 4.592 4.120 -0.001 0.000 0.286 130 V C -0.246 175.843 176.094 -0.008 0.000 1.026 130 V CA -0.448 61.853 62.300 0.003 0.000 0.868 130 V CB 1.700 33.540 31.823 0.029 0.000 0.982 130 V HN 0.420 nan 8.190 nan 0.000 0.443 131 L N 5.988 127.237 121.223 0.043 0.000 2.346 131 L HA 0.627 4.967 4.340 -0.001 0.000 0.274 131 L C -0.483 176.584 176.870 0.328 0.000 1.007 131 L CA -0.288 54.641 54.840 0.148 0.000 0.818 131 L CB 1.823 43.974 42.059 0.152 0.000 1.284 131 L HN 0.338 nan 8.230 nan 0.000 0.424 132 I N 2.016 122.737 120.570 0.251 0.000 2.474 132 I HA 0.342 4.511 4.170 -0.001 0.000 0.294 132 I C 0.027 176.060 176.117 -0.140 0.000 1.005 132 I CA -0.707 60.655 61.300 0.103 0.000 1.113 132 I CB 1.855 39.853 38.000 -0.003 0.000 1.289 132 I HN 0.622 nan 8.210 nan 0.000 0.436 133 K N 5.543 125.576 120.400 -0.611 0.000 2.297 133 K HA 0.196 4.515 4.320 -0.001 0.000 0.286 133 K C -0.119 176.194 176.600 -0.478 0.000 1.053 133 K CA -0.487 55.197 56.287 -1.006 0.000 0.940 133 K CB 0.838 32.510 32.500 -1.379 0.000 1.019 133 K HN 0.451 nan 8.250 nan 0.000 0.475 134 Q N 1.661 121.237 119.800 -0.373 0.000 2.237 134 Q HA 0.161 4.501 4.340 -0.001 0.000 0.219 134 Q C 1.042 176.925 176.000 -0.195 0.000 0.999 134 Q CA 0.073 55.745 55.803 -0.218 0.000 0.959 134 Q CB 0.889 29.534 28.738 -0.154 0.000 1.173 134 Q HN 0.793 nan 8.270 nan 0.000 0.527 135 A N 1.013 123.754 122.820 -0.132 0.000 2.024 135 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 135 A C 1.011 178.535 177.584 -0.100 0.000 1.164 135 A CA 2.108 54.081 52.037 -0.106 0.000 0.643 135 A CB -0.415 18.541 19.000 -0.075 0.000 0.806 135 A HN 0.742 nan 8.150 nan 0.000 0.451 136 D N -2.941 117.399 120.400 -0.099 0.000 2.340 136 D HA 0.326 4.966 4.640 -0.001 0.000 0.217 136 D C 1.114 177.354 176.300 -0.100 0.000 1.081 136 D CA 0.847 54.798 54.000 -0.081 0.000 0.842 136 D CB -0.360 40.405 40.800 -0.058 0.000 0.934 136 D HN 0.712 nan 8.370 nan 0.000 0.511 137 G N 0.691 109.394 108.800 -0.161 0.000 2.234 137 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.235 137 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.235 137 G C 0.364 175.102 174.900 -0.270 0.000 0.997 137 G CA -0.025 44.951 45.100 -0.207 0.000 0.623 137 G HN 0.611 nan 8.290 nan 0.000 0.514 138 R N 0.016 120.404 120.500 -0.186 0.000 2.491 138 R HA 0.367 4.707 4.340 -0.001 0.000 0.283 138 R C -0.344 175.835 176.300 -0.202 0.000 1.072 138 R CA -0.483 55.549 56.100 -0.113 0.000 1.048 138 R CB 0.158 30.435 30.300 -0.039 0.000 0.983 138 R HN 0.245 nan 8.270 nan 0.000 0.450 139 W N 4.324 125.607 121.300 -0.029 0.000 2.316 139 W HA 0.325 4.985 4.660 -0.001 0.000 0.311 139 W C 0.095 176.581 176.519 -0.055 0.000 1.217 139 W CA -0.252 57.069 57.345 -0.041 0.000 1.199 139 W CB 1.030 30.466 29.460 -0.039 0.000 1.202 139 W HN 0.256 nan 8.180 nan 0.000 0.528 140 K N 3.720 124.212 120.400 0.153 0.000 2.422 140 K HA 0.473 4.792 4.320 -0.001 0.000 0.251 140 K C -0.860 175.742 176.600 0.002 0.000 0.933 140 K CA -1.132 55.178 56.287 0.038 0.000 0.798 140 K CB 2.396 34.887 32.500 -0.014 0.000 1.238 140 K HN 0.328 nan 8.250 nan 0.000 0.428 141 I N 2.308 122.811 120.570 -0.112 0.000 2.452 141 I HA -0.021 4.148 4.170 -0.001 0.000 0.287 141 I C 1.492 177.506 176.117 -0.171 0.000 1.079 141 I CA 0.255 61.438 61.300 -0.193 0.000 1.387 141 I CB 0.930 38.670 38.000 -0.434 0.000 1.404 141 I HN 0.790 nan 8.210 nan 0.000 0.522 142 T N 0.684 115.169 114.554 -0.114 0.000 2.990 142 T HA 0.117 4.466 4.350 -0.001 0.000 0.250 142 T C 0.216 174.873 174.700 -0.072 0.000 1.041 142 T CA 0.081 62.129 62.100 -0.086 0.000 1.010 142 T CB -0.062 68.779 68.868 -0.044 0.000 1.003 142 T HN 0.615 nan 8.240 nan 0.000 0.499 143 H N -0.116 118.816 119.070 -0.231 0.000 2.974 143 H HA 0.669 5.225 4.556 -0.001 0.000 0.366 143 H C -2.051 173.073 175.328 -0.339 0.000 1.155 143 H CA -0.715 55.158 56.048 -0.292 0.000 1.186 143 H CB 2.166 31.765 29.762 -0.272 0.000 1.799 143 H HN 0.046 nan 8.280 nan 0.000 0.541 144 V N 4.857 124.136 119.914 -1.057 0.000 2.638 144 V HA 0.267 4.387 4.120 -0.001 0.000 0.306 144 V C -0.843 174.622 176.094 -1.047 0.000 1.052 144 V CA -0.654 61.050 62.300 -0.993 0.000 0.885 144 V CB 1.592 32.753 31.823 -1.103 0.000 0.999 144 V HN 0.931 nan 8.190 nan 0.000 0.424 145 H N 4.290 122.904 119.070 -0.760 0.000 2.800 145 H HA 0.445 5.001 4.556 -0.001 0.000 0.322 145 H C -1.596 173.645 175.328 -0.145 0.000 0.979 145 H CA -0.621 55.231 56.048 -0.327 0.000 1.277 145 H CB 0.934 30.649 29.762 -0.078 0.000 1.484 145 H HN 0.582 nan 8.280 nan 0.000 0.512 146 W N 4.043 125.521 121.300 0.298 0.000 2.573 146 W HA 0.382 5.042 4.660 -0.000 0.000 0.326 146 W C -0.341 176.295 176.519 0.194 0.000 1.049 146 W CA -0.736 56.714 57.345 0.174 0.000 1.220 146 W CB 1.712 31.239 29.460 0.112 0.000 1.373 146 W HN 0.641 nan 8.180 nan 0.000 0.507 147 S N 0.000 115.895 115.700 0.325 0.000 2.498 147 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 147 S CA 0.000 58.312 58.200 0.187 0.000 1.107 147 S CB 0.000 63.280 63.200 0.133 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517