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 2oqb_1_B DATA FIRST_RESID 24 DATA SEQUENCE GSHMATVSVF PGARLLTIGD ANGEIQRHAE QQALRLEVRA GPDAAGIALY DATA SEQUENCE SHEDVCVFKC SVSRETECSR VGRQSFIITL GCNSVLIQFA TPHDFCSFYN DATA SEQUENCE ILKTCR 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 24 G C 0.000 174.926 174.900 0.043 0.000 0.946 24 G CA 0.000 45.114 45.100 0.024 0.000 0.502 25 S N -0.789 114.941 115.700 0.049 0.000 2.588 25 S HA 0.897 5.367 4.470 -0.000 0.000 0.275 25 S C -0.912 173.737 174.600 0.082 0.000 1.130 25 S CA -0.469 57.739 58.200 0.013 0.000 0.855 25 S CB 2.237 65.417 63.200 -0.033 0.000 1.116 25 S HN 1.761 nan 8.310 nan 0.000 0.472 26 H N -0.370 118.699 119.070 -0.002 0.000 3.017 26 H HA 0.556 5.112 4.556 -0.000 0.000 0.346 26 H C -1.503 173.824 175.328 -0.002 0.000 1.286 26 H CA -1.235 54.811 56.048 -0.002 0.000 1.120 26 H CB 0.824 30.585 29.762 -0.001 0.000 1.860 26 H HN 0.538 nan 8.280 nan 0.000 0.542 27 M N 1.308 120.970 119.600 0.103 0.000 2.314 27 M HA 0.685 5.165 4.480 -0.000 0.000 0.342 27 M C 0.118 176.501 176.300 0.138 0.000 1.171 27 M CA -0.341 54.987 55.300 0.047 0.000 1.098 27 M CB 1.200 33.822 32.600 0.036 0.000 1.559 27 M HN 0.816 nan 8.290 nan 0.000 0.459 28 A N 1.377 124.240 122.820 0.073 0.000 2.594 28 A HA 0.821 5.141 4.320 -0.000 0.000 0.291 28 A C -0.758 176.852 177.584 0.044 0.000 1.105 28 A CA -0.606 51.488 52.037 0.094 0.000 0.694 28 A CB 1.282 20.366 19.000 0.140 0.000 1.291 28 A HN 0.668 nan 8.150 nan 0.000 0.410 29 T N 0.825 115.405 114.554 0.044 0.000 2.867 29 T HA 0.574 4.924 4.350 -0.000 0.000 0.282 29 T C -0.665 174.058 174.700 0.039 0.000 1.000 29 T CA -0.283 61.834 62.100 0.029 0.000 1.042 29 T CB 1.216 70.098 68.868 0.022 0.000 0.973 29 T HN 0.631 nan 8.240 nan 0.000 0.465 30 V N 2.926 122.857 119.914 0.030 0.000 2.407 30 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 30 V C -0.077 176.034 176.094 0.029 0.000 1.018 30 V CA -0.811 61.518 62.300 0.047 0.000 0.842 30 V CB 1.745 33.592 31.823 0.040 0.000 0.996 30 V HN 0.946 nan 8.190 nan 0.000 0.426 31 S N 3.990 119.730 115.700 0.067 0.000 2.457 31 S HA 0.639 5.109 4.470 -0.000 0.000 0.289 31 S C -0.231 174.356 174.600 -0.021 0.000 1.163 31 S CA -0.488 57.708 58.200 -0.006 0.000 1.078 31 S CB 1.495 64.761 63.200 0.111 0.000 0.987 31 S HN 0.481 nan 8.310 nan 0.000 0.482 32 V N 4.253 124.008 119.914 -0.264 0.000 2.448 32 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 32 V C -1.139 174.727 176.094 -0.380 0.000 1.025 32 V CA -0.647 61.572 62.300 -0.134 0.000 0.859 32 V CB 0.982 32.775 31.823 -0.050 0.000 0.988 32 V HN 0.824 nan 8.190 nan 0.000 0.431 33 F N 5.371 125.422 119.950 0.168 0.000 2.443 33 F HA 0.498 5.025 4.527 -0.000 0.000 0.369 33 F C -2.352 173.531 175.800 0.139 0.000 1.090 33 F CA -2.315 55.799 58.000 0.190 0.000 1.129 33 F CB 1.361 40.557 39.000 0.326 0.000 1.367 33 F HN 0.331 nan 8.300 nan 0.000 0.465 34 P HA 0.263 nan 4.420 nan 0.000 0.272 34 P C 0.782 178.171 177.300 0.150 0.000 1.230 34 P CA 0.309 63.500 63.100 0.152 0.000 0.788 34 P CB 0.961 32.723 31.700 0.103 0.000 0.949 35 G N -0.165 108.697 108.800 0.102 0.000 2.143 35 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.248 35 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.248 35 G C 0.406 175.329 174.900 0.038 0.000 0.991 35 G CA -0.005 45.139 45.100 0.072 0.000 0.689 35 G HN 0.817 nan 8.290 nan 0.000 0.522 36 A N -0.571 122.250 122.820 0.002 0.000 2.332 36 A HA 0.860 5.180 4.320 -0.000 0.000 0.258 36 A C 0.702 178.210 177.584 -0.126 0.000 1.087 36 A CA 0.262 52.213 52.037 -0.144 0.000 0.802 36 A CB 0.564 19.391 19.000 -0.287 0.000 1.042 36 A HN 0.590 nan 8.150 nan 0.000 0.489 37 R N -0.879 119.510 120.500 -0.186 0.000 2.837 37 R HA 0.637 4.977 4.340 -0.000 0.000 0.271 37 R C -1.803 174.390 176.300 -0.178 0.000 0.993 37 R CA -0.767 55.251 56.100 -0.136 0.000 0.931 37 R CB 2.005 32.249 30.300 -0.093 0.000 1.206 37 R HN 0.586 nan 8.270 nan 0.000 0.474 38 L N 2.644 123.784 121.223 -0.138 0.000 2.376 38 L HA 0.530 4.870 4.340 -0.000 0.000 0.275 38 L C -1.806 174.990 176.870 -0.123 0.000 0.987 38 L CA -0.328 54.412 54.840 -0.166 0.000 0.828 38 L CB 1.522 43.480 42.059 -0.167 0.000 1.249 38 L HN 0.477 nan 8.230 nan 0.000 0.409 39 L N 4.189 125.333 121.223 -0.132 0.000 2.322 39 L HA 0.600 4.940 4.340 -0.000 0.000 0.281 39 L C -0.072 176.746 176.870 -0.088 0.000 1.014 39 L CA -0.496 54.289 54.840 -0.092 0.000 0.815 39 L CB 2.056 44.065 42.059 -0.083 0.000 1.247 39 L HN 0.533 nan 8.230 nan 0.000 0.421 40 T N 3.767 118.299 114.554 -0.037 0.000 2.771 40 T HA 0.519 4.869 4.350 -0.000 0.000 0.291 40 T C 0.069 174.787 174.700 0.030 0.000 0.954 40 T CA -0.221 61.890 62.100 0.018 0.000 1.045 40 T CB 0.513 69.454 68.868 0.120 0.000 0.917 40 T HN 0.222 nan 8.240 nan 0.000 0.484 41 I N 2.799 123.384 120.570 0.025 0.000 2.371 41 I HA 0.469 4.639 4.170 -0.000 0.000 0.290 41 I C 0.985 177.148 176.117 0.075 0.000 1.028 41 I CA -0.022 61.285 61.300 0.011 0.000 1.345 41 I CB 0.954 38.946 38.000 -0.015 0.000 1.407 41 I HN 0.680 nan 8.210 nan 0.000 0.501 42 G N 5.140 113.953 108.800 0.022 0.000 2.557 42 G HA2 0.546 4.506 3.960 -0.000 0.000 0.310 42 G HA3 0.546 4.506 3.960 -0.000 0.000 0.310 42 G C -1.321 173.597 174.900 0.030 0.000 1.328 42 G CA -0.518 44.623 45.100 0.068 0.000 0.945 42 G HN 0.649 nan 8.290 nan 0.000 0.494 43 D N 1.301 121.741 120.400 0.067 0.000 2.481 43 D HA 0.565 5.205 4.640 -0.000 0.000 0.246 43 D C 0.450 176.777 176.300 0.045 0.000 1.109 43 D CA -0.684 53.336 54.000 0.034 0.000 0.845 43 D CB 1.913 42.726 40.800 0.022 0.000 1.160 43 D HN 0.415 nan 8.370 nan 0.000 0.534 44 A N 3.158 125.996 122.820 0.029 0.000 1.998 44 A HA 0.049 4.368 4.320 -0.000 0.000 0.180 44 A C 0.832 178.425 177.584 0.014 0.000 1.858 44 A CA 0.041 52.096 52.037 0.030 0.000 1.403 44 A CB 0.066 19.096 19.000 0.049 0.000 1.550 44 A HN 0.505 nan 8.150 nan 0.000 0.385 45 N N -1.427 117.276 118.700 0.005 0.000 2.118 45 N HA 0.399 5.139 4.740 -0.000 0.000 0.226 45 N C 0.869 176.375 175.510 -0.006 0.000 1.305 45 N CA 1.460 54.510 53.050 -0.001 0.000 0.890 45 N CB 0.992 39.477 38.487 -0.003 0.000 1.118 45 N HN 0.950 nan 8.380 nan 0.000 0.511 46 G N 0.168 108.962 108.800 -0.009 0.000 3.154 46 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.114 46 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.114 46 G C -0.767 174.122 174.900 -0.018 0.000 2.421 46 G CA -0.422 44.671 45.100 -0.012 0.000 1.271 46 G HN 0.146 nan 8.290 nan 0.000 0.371 47 E N 1.280 121.465 120.200 -0.025 0.000 2.391 47 E HA 0.338 4.688 4.350 -0.000 0.000 0.255 47 E C 0.701 177.275 176.600 -0.043 0.000 1.187 47 E CA -0.462 55.919 56.400 -0.033 0.000 0.941 47 E CB 0.444 30.123 29.700 -0.035 0.000 1.010 47 E HN 0.366 nan 8.360 nan 0.000 0.458 48 I N 2.258 122.800 120.570 -0.047 0.000 2.691 48 I HA -0.095 4.074 4.170 -0.000 0.000 0.288 48 I C 0.575 176.639 176.117 -0.088 0.000 1.143 48 I CA 0.700 61.966 61.300 -0.057 0.000 1.364 48 I CB -1.229 36.740 38.000 -0.052 0.000 1.435 48 I HN 0.137 nan 8.210 nan 0.000 0.551 49 Q N 6.680 126.405 119.800 -0.126 0.000 2.377 49 Q HA 0.256 4.596 4.340 -0.000 0.000 0.249 49 Q C -0.103 175.692 176.000 -0.341 0.000 1.005 49 Q CA -0.457 55.206 55.803 -0.234 0.000 0.912 49 Q CB 0.782 29.348 28.738 -0.286 0.000 1.223 49 Q HN 0.415 nan 8.270 nan 0.000 0.459 50 R N 2.033 122.395 120.500 -0.230 0.000 2.459 50 R HA 0.035 4.375 4.340 -0.000 0.000 0.301 50 R C 0.286 176.481 176.300 -0.175 0.000 1.286 50 R CA 0.066 56.069 56.100 -0.161 0.000 1.046 50 R CB -0.087 30.159 30.300 -0.091 0.000 1.071 50 R HN 0.667 nan 8.270 nan 0.000 0.512 51 H N 0.744 119.802 119.070 -0.018 0.000 2.423 51 H HA 0.032 4.587 4.556 -0.000 0.000 0.297 51 H C 0.511 175.833 175.328 -0.011 0.000 1.075 51 H CA 1.188 57.230 56.048 -0.011 0.000 1.342 51 H CB 0.389 30.148 29.762 -0.005 0.000 1.395 51 H HN 0.572 nan 8.280 nan 0.000 0.530 52 A N 0.216 123.086 122.820 0.084 0.000 2.498 52 A HA 0.510 4.830 4.320 -0.000 0.000 0.298 52 A C -0.845 176.734 177.584 -0.008 0.000 1.075 52 A CA -0.642 51.414 52.037 0.032 0.000 0.714 52 A CB 1.703 20.721 19.000 0.031 0.000 1.299 52 A HN 0.301 nan 8.150 nan 0.000 0.407 53 E N 1.426 121.617 120.200 -0.015 0.000 3.428 53 E HA 0.138 4.488 4.350 -0.000 0.000 0.286 53 E C -1.164 175.421 176.600 -0.024 0.000 1.204 53 E CA -0.012 56.371 56.400 -0.030 0.000 1.015 53 E CB 0.366 30.047 29.700 -0.031 0.000 1.370 53 E HN 0.734 nan 8.360 nan 0.000 0.391 54 Q N 1.763 121.548 119.800 -0.026 0.000 2.296 54 Q HA 0.241 4.581 4.340 -0.000 0.000 0.257 54 Q C -0.273 175.714 176.000 -0.022 0.000 0.942 54 Q CA -0.258 55.536 55.803 -0.015 0.000 0.939 54 Q CB 1.693 30.429 28.738 -0.004 0.000 1.198 54 Q HN 0.353 nan 8.270 nan 0.000 0.429 55 Q N 0.604 120.397 119.800 -0.012 0.000 2.256 55 Q HA 0.373 4.713 4.340 -0.000 0.000 0.232 55 Q C -0.250 175.753 176.000 0.005 0.000 0.965 55 Q CA -0.035 55.762 55.803 -0.010 0.000 0.908 55 Q CB 1.476 30.210 28.738 -0.007 0.000 1.209 55 Q HN 0.856 nan 8.270 nan 0.000 0.489 56 A N 1.749 124.574 122.820 0.008 0.000 2.303 56 A HA -0.186 4.134 4.320 -0.000 0.000 0.286 56 A C -0.746 176.869 177.584 0.052 0.000 1.429 56 A CA 0.498 52.552 52.037 0.029 0.000 0.738 56 A CB -1.930 17.085 19.000 0.025 0.000 1.149 56 A HN 0.487 nan 8.150 nan 0.000 0.364 57 L N 0.922 122.170 121.223 0.042 0.000 2.333 57 L HA 0.790 5.130 4.340 -0.000 0.000 0.269 57 L C 0.795 177.718 176.870 0.088 0.000 1.010 57 L CA -0.993 53.885 54.840 0.064 0.000 0.818 57 L CB 1.924 43.996 42.059 0.021 0.000 1.306 57 L HN 0.731 nan 8.230 nan 0.000 0.430 58 R N 2.014 122.599 120.500 0.142 0.000 2.295 58 R HA 0.618 4.958 4.340 -0.000 0.000 0.324 58 R C -1.309 175.119 176.300 0.213 0.000 0.968 58 R CA -0.651 55.556 56.100 0.178 0.000 0.837 58 R CB 1.553 31.962 30.300 0.182 0.000 1.133 58 R HN 0.543 nan 8.270 nan 0.000 0.450 59 L N 2.825 124.182 121.223 0.223 0.000 2.292 59 L HA 0.347 4.687 4.340 -0.000 0.000 0.284 59 L C -0.685 176.425 176.870 0.399 0.000 1.065 59 L CA -0.154 54.834 54.840 0.248 0.000 0.806 59 L CB 1.134 43.269 42.059 0.127 0.000 1.175 59 L HN 0.760 nan 8.230 nan 0.000 0.431 60 E N 4.108 124.527 120.200 0.365 0.000 2.210 60 E HA 0.453 4.802 4.350 -0.000 0.000 0.266 60 E C -1.374 175.434 176.600 0.347 0.000 0.883 60 E CA -0.835 55.782 56.400 0.362 0.000 0.761 60 E CB 2.694 32.593 29.700 0.333 0.000 1.156 60 E HN 0.338 nan 8.360 nan 0.000 0.412 61 V N 3.261 123.387 119.914 0.353 0.000 2.417 61 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 61 V C -0.204 175.999 176.094 0.181 0.000 1.024 61 V CA -0.735 61.734 62.300 0.281 0.000 0.861 61 V CB 1.415 33.429 31.823 0.317 0.000 0.985 61 V HN 0.586 nan 8.190 nan 0.000 0.436 62 R N 3.240 123.822 120.500 0.137 0.000 2.352 62 R HA 0.695 5.034 4.340 -0.000 0.000 0.304 62 R C -0.384 175.956 176.300 0.066 0.000 1.104 62 R CA -0.274 55.885 56.100 0.098 0.000 0.991 62 R CB 1.787 32.147 30.300 0.101 0.000 1.140 62 R HN 0.822 nan 8.270 nan 0.000 0.540 63 A N 1.824 124.672 122.820 0.047 0.000 2.290 63 A HA 0.756 5.076 4.320 -0.000 0.000 0.310 63 A C 0.157 177.745 177.584 0.007 0.000 1.202 63 A CA -0.428 51.617 52.037 0.015 0.000 0.837 63 A CB 1.282 20.277 19.000 -0.007 0.000 1.139 63 A HN 0.723 nan 8.150 nan 0.000 0.509 64 G N 0.988 109.785 108.800 -0.004 0.000 2.735 64 G HA2 0.574 4.534 3.960 -0.000 0.000 0.301 64 G HA3 0.574 4.534 3.960 -0.000 0.000 0.301 64 G C -1.818 173.068 174.900 -0.023 0.000 1.279 64 G CA -1.343 43.749 45.100 -0.013 0.000 1.019 64 G HN 0.391 nan 8.290 nan 0.000 0.497 65 P HA -0.020 nan 4.420 nan 0.000 0.216 65 P C 0.457 177.740 177.300 -0.029 0.000 1.150 65 P CA 1.338 64.422 63.100 -0.028 0.000 0.843 65 P CB 0.370 32.054 31.700 -0.027 0.000 0.787 66 D N -2.777 117.608 120.400 -0.024 0.000 2.514 66 D HA 0.336 4.976 4.640 -0.000 0.000 0.225 66 D C 0.405 176.694 176.300 -0.018 0.000 1.159 66 D CA 0.164 54.151 54.000 -0.022 0.000 0.823 66 D CB 1.066 41.856 40.800 -0.016 0.000 1.097 66 D HN 0.059 nan 8.370 nan 0.000 0.519 67 A N 0.493 123.303 122.820 -0.015 0.000 2.549 67 A HA 0.749 5.069 4.320 -0.000 0.000 0.297 67 A C -1.409 176.172 177.584 -0.006 0.000 1.061 67 A CA -0.562 51.471 52.037 -0.007 0.000 0.690 67 A CB 1.873 20.875 19.000 0.004 0.000 1.287 67 A HN 0.004 nan 8.150 nan 0.000 0.402 68 A N 0.945 123.764 122.820 -0.002 0.000 2.287 68 A HA 0.705 5.025 4.320 -0.000 0.000 0.317 68 A C 0.465 178.076 177.584 0.045 0.000 1.220 68 A CA 0.060 52.100 52.037 0.005 0.000 0.835 68 A CB 0.539 19.516 19.000 -0.039 0.000 1.180 68 A HN 1.939 nan 8.150 nan 0.000 0.500 69 G N 1.821 110.656 108.800 0.058 0.000 2.364 69 G HA2 0.509 4.469 3.960 -0.000 0.000 0.267 69 G HA3 0.509 4.469 3.960 -0.000 0.000 0.267 69 G C -0.353 174.618 174.900 0.118 0.000 1.233 69 G CA -0.223 44.921 45.100 0.073 0.000 0.885 69 G HN 0.684 nan 8.290 nan 0.000 0.490 70 I N 1.485 122.134 120.570 0.132 0.000 2.441 70 I HA 0.621 4.791 4.170 -0.000 0.000 0.295 70 I C 0.229 176.410 176.117 0.107 0.000 0.994 70 I CA -0.702 60.716 61.300 0.197 0.000 1.144 70 I CB 2.179 40.367 38.000 0.313 0.000 1.314 70 I HN 0.567 nan 8.210 nan 0.000 0.445 71 A N 6.613 129.496 122.820 0.104 0.000 2.455 71 A HA 0.828 5.148 4.320 -0.000 0.000 0.300 71 A C -1.506 175.999 177.584 -0.132 0.000 1.040 71 A CA -0.435 51.547 52.037 -0.092 0.000 0.697 71 A CB 1.326 20.226 19.000 -0.166 0.000 1.265 71 A HN 0.527 nan 8.150 nan 0.000 0.407 72 L N 2.259 123.352 121.223 -0.216 0.000 2.313 72 L HA 0.593 4.933 4.340 -0.000 0.000 0.283 72 L C -1.153 175.527 176.870 -0.317 0.000 1.013 72 L CA -0.056 54.705 54.840 -0.132 0.000 0.816 72 L CB 1.031 43.095 42.059 0.009 0.000 1.236 72 L HN 0.651 nan 8.230 nan 0.000 0.419 73 Y N 0.489 120.836 120.300 0.079 0.000 2.393 73 Y HA 0.551 5.101 4.550 -0.000 0.000 0.341 73 Y C 0.734 176.669 175.900 0.059 0.000 0.988 73 Y CA -0.780 57.356 58.100 0.060 0.000 1.078 73 Y CB 2.063 40.551 38.460 0.046 0.000 1.203 73 Y HN 0.653 nan 8.280 nan 0.000 0.453 74 S N -0.019 115.803 115.700 0.203 0.000 2.634 74 S HA 0.006 4.476 4.470 -0.000 0.000 0.261 74 S C 1.043 175.744 174.600 0.170 0.000 1.271 74 S CA -0.087 58.209 58.200 0.159 0.000 0.985 74 S CB 0.469 63.743 63.200 0.124 0.000 0.968 74 S HN 0.917 nan 8.310 nan 0.000 0.568 75 H N 0.344 119.457 119.070 0.072 0.000 2.456 75 H HA 0.003 4.558 4.556 -0.000 0.000 0.296 75 H C 1.101 176.456 175.328 0.045 0.000 1.079 75 H CA 2.046 58.125 56.048 0.053 0.000 1.322 75 H CB -0.089 29.695 29.762 0.037 0.000 1.388 75 H HN 0.739 nan 8.280 nan 0.000 0.538 76 E N 0.224 120.444 120.200 0.035 0.000 2.437 76 E HA 0.041 4.391 4.350 -0.000 0.000 0.189 76 E C -0.091 176.507 176.600 -0.002 0.000 1.054 76 E CA 0.516 56.910 56.400 -0.010 0.000 0.874 76 E CB 0.284 30.017 29.700 0.056 0.000 1.011 76 E HN 0.387 nan 8.360 nan 0.000 0.474 77 D N -0.848 119.565 120.400 0.023 0.000 3.041 77 D HA -0.156 4.484 4.640 -0.000 0.000 0.220 77 D C -0.581 175.835 176.300 0.195 0.000 1.157 77 D CA 0.448 54.488 54.000 0.066 0.000 0.876 77 D CB -1.686 39.078 40.800 -0.061 0.000 1.107 77 D HN 0.092 nan 8.370 nan 0.000 0.422 78 V N 1.054 121.071 119.914 0.171 0.000 2.508 78 V HA 0.021 4.141 4.120 -0.000 0.000 0.281 78 V C 1.265 177.459 176.094 0.166 0.000 1.041 78 V CA -0.552 61.839 62.300 0.152 0.000 1.016 78 V CB 1.522 33.399 31.823 0.090 0.000 0.984 78 V HN 0.497 nan 8.190 nan 0.000 0.478 79 C N 7.058 126.425 119.300 0.112 0.000 2.416 79 C HA 0.338 4.797 4.460 -0.000 0.000 0.355 79 C C 1.627 176.572 174.990 -0.074 0.000 1.211 79 C CA 0.016 58.959 59.018 -0.125 0.000 1.699 79 C CB -0.770 26.883 27.740 -0.146 0.000 2.310 79 C HN 0.886 nan 8.230 nan 0.000 0.539 80 V N 3.935 123.812 119.914 -0.062 0.000 3.174 80 V HA 0.382 4.502 4.120 -0.000 0.000 0.254 80 V C 0.193 176.351 176.094 0.106 0.000 1.120 80 V CA 0.537 62.852 62.300 0.025 0.000 1.114 80 V CB -0.576 31.271 31.823 0.041 0.000 0.756 80 V HN 0.716 nan 8.190 nan 0.000 0.467 81 F N 1.666 121.546 119.950 -0.116 0.000 2.635 81 F HA 0.693 5.220 4.527 -0.000 0.000 0.314 81 F C -1.241 174.495 175.800 -0.108 0.000 1.119 81 F CA -1.116 56.833 58.000 -0.084 0.000 1.000 81 F CB 1.592 40.557 39.000 -0.058 0.000 1.278 81 F HN 0.237 nan 8.300 nan 0.000 0.446 82 K N 4.506 124.347 120.400 -0.932 0.000 2.532 82 K HA 0.880 5.200 4.320 -0.000 0.000 0.265 82 K C -1.415 174.684 176.600 -0.835 0.000 0.948 82 K CA -0.393 55.488 56.287 -0.676 0.000 0.842 82 K CB 1.465 33.773 32.500 -0.320 0.000 1.392 82 K HN 1.098 nan 8.250 nan 0.000 0.436 83 C N -1.683 117.381 119.300 -0.393 0.000 3.295 83 C HA 0.833 5.293 4.460 -0.000 0.000 0.341 83 C C -1.131 173.846 174.990 -0.022 0.000 1.418 83 C CA -0.742 58.159 59.018 -0.195 0.000 1.240 83 C CB 1.219 28.897 27.740 -0.103 0.000 1.562 83 C HN 0.909 nan 8.230 nan 0.000 0.457 84 S N 0.205 115.913 115.700 0.014 0.000 2.454 84 S HA 0.751 5.221 4.470 -0.000 0.000 0.306 84 S C -0.907 173.738 174.600 0.076 0.000 1.100 84 S CA -0.324 57.901 58.200 0.042 0.000 1.087 84 S CB 0.975 64.187 63.200 0.020 0.000 1.019 84 S HN 1.031 nan 8.310 nan 0.000 0.480 85 V N 5.075 125.040 119.914 0.086 0.000 2.398 85 V HA 0.703 4.823 4.120 -0.000 0.000 0.286 85 V C 0.262 176.383 176.094 0.045 0.000 1.026 85 V CA -0.308 62.051 62.300 0.098 0.000 0.868 85 V CB 1.086 32.990 31.823 0.134 0.000 0.982 85 V HN 1.015 nan 8.190 nan 0.000 0.443 86 S N 4.633 120.359 115.700 0.044 0.000 2.806 86 S HA 0.510 4.980 4.470 -0.000 0.000 0.306 86 S C 0.819 175.431 174.600 0.020 0.000 1.167 86 S CA -0.764 57.447 58.200 0.019 0.000 0.847 86 S CB 1.749 64.959 63.200 0.015 0.000 1.216 86 S HN 0.550 nan 8.310 nan 0.000 0.532 87 R N 0.352 120.857 120.500 0.008 0.000 2.127 87 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 87 R C 1.212 177.523 176.300 0.019 0.000 1.134 87 R CA 2.002 58.107 56.100 0.008 0.000 0.975 87 R CB -0.401 29.899 30.300 0.001 0.000 0.865 87 R HN 0.771 nan 8.270 nan 0.000 0.447 88 E N -0.564 119.648 120.200 0.021 0.000 2.285 88 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 88 E C 0.080 176.699 176.600 0.032 0.000 0.997 88 E CA 0.590 57.004 56.400 0.023 0.000 0.845 88 E CB 0.258 29.969 29.700 0.019 0.000 0.782 88 E HN 0.143 nan 8.360 nan 0.000 0.491 89 T N 2.102 116.683 114.554 0.045 0.000 2.928 89 T HA 0.033 4.383 4.350 -0.000 0.000 0.305 89 T C 0.011 174.741 174.700 0.051 0.000 1.035 89 T CA 0.108 62.244 62.100 0.060 0.000 1.145 89 T CB 0.467 69.392 68.868 0.094 0.000 0.963 89 T HN 0.050 nan 8.240 nan 0.000 0.545 90 E N 2.124 122.346 120.200 0.037 0.000 2.070 90 E HA 0.406 4.756 4.350 -0.000 0.000 0.282 90 E C -0.024 176.566 176.600 -0.017 0.000 1.104 90 E CA -0.557 55.850 56.400 0.012 0.000 0.876 90 E CB 0.066 29.770 29.700 0.008 0.000 1.055 90 E HN 0.772 nan 8.360 nan 0.000 0.401 91 C N 0.563 119.834 119.300 -0.050 0.000 3.312 91 C HA 0.851 5.311 4.460 -0.000 0.000 0.332 91 C C -0.611 174.242 174.990 -0.229 0.000 1.340 91 C CA -0.912 57.978 59.018 -0.213 0.000 1.265 91 C CB 1.582 29.200 27.740 -0.202 0.000 1.563 91 C HN 0.573 nan 8.230 nan 0.000 0.471 92 S N 0.192 115.603 115.700 -0.481 0.000 2.542 92 S HA 0.564 5.034 4.470 -0.000 0.000 0.276 92 S C -0.913 173.617 174.600 -0.116 0.000 1.148 92 S CA -0.534 57.572 58.200 -0.156 0.000 0.886 92 S CB 1.384 64.539 63.200 -0.075 0.000 1.109 92 S HN 1.219 nan 8.310 nan 0.000 0.458 93 R N 2.428 123.119 120.500 0.319 0.000 2.638 93 R HA 0.358 4.698 4.340 -0.000 0.000 0.268 93 R C -1.176 175.131 176.300 0.012 0.000 1.006 93 R CA 0.367 56.643 56.100 0.292 0.000 1.088 93 R CB 0.090 30.501 30.300 0.185 0.000 0.950 93 R HN 0.419 nan 8.270 nan 0.000 0.419 94 V N 5.236 125.099 119.914 -0.084 0.000 2.531 94 V HA 0.472 4.592 4.120 -0.000 0.000 0.301 94 V C 0.852 176.835 176.094 -0.184 0.000 1.034 94 V CA 0.206 62.438 62.300 -0.112 0.000 0.865 94 V CB 1.093 32.864 31.823 -0.087 0.000 0.995 94 V HN 1.208 nan 8.190 nan 0.000 0.424 95 G N 5.462 114.174 108.800 -0.147 0.000 2.574 95 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.282 95 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.282 95 G C 0.492 175.251 174.900 -0.235 0.000 1.257 95 G CA 0.880 45.887 45.100 -0.156 0.000 0.956 95 G HN 0.729 nan 8.290 nan 0.000 0.560 96 R N 0.600 120.965 120.500 -0.225 0.000 2.397 96 R HA 0.244 4.584 4.340 -0.000 0.000 0.241 96 R C 1.658 177.742 176.300 -0.360 0.000 0.914 96 R CA 1.051 57.002 56.100 -0.248 0.000 1.071 96 R CB 0.336 30.565 30.300 -0.119 0.000 1.116 96 R HN 0.720 nan 8.270 nan 0.000 0.524 97 Q N -1.157 118.399 119.800 -0.407 0.000 1.983 97 Q HA 0.298 4.638 4.340 -0.000 0.000 0.204 97 Q C -0.870 175.041 176.000 -0.148 0.000 0.789 97 Q CA -0.264 55.383 55.803 -0.260 0.000 1.007 97 Q CB 1.202 29.957 28.738 0.028 0.000 1.229 97 Q HN -0.120 nan 8.270 nan 0.000 0.431 98 S N 0.441 115.922 115.700 -0.366 0.000 2.634 98 S HA 0.812 5.281 4.470 -0.000 0.000 0.296 98 S C -1.608 173.054 174.600 0.103 0.000 1.104 98 S CA -0.579 57.596 58.200 -0.043 0.000 0.920 98 S CB 1.585 64.744 63.200 -0.069 0.000 1.111 98 S HN 0.338 nan 8.310 nan 0.000 0.493 99 F N 1.384 121.384 119.950 0.082 0.000 2.588 99 F HA 0.608 5.135 4.527 -0.000 0.000 0.318 99 F C -1.318 174.543 175.800 0.102 0.000 1.155 99 F CA -0.733 57.402 58.000 0.226 0.000 0.967 99 F CB 0.863 40.196 39.000 0.555 0.000 1.236 99 F HN 0.557 nan 8.300 nan 0.000 0.455 100 I N 6.732 127.105 120.570 -0.328 0.000 2.437 100 I HA 0.616 4.786 4.170 -0.000 0.000 0.298 100 I C -1.225 174.671 176.117 -0.369 0.000 0.984 100 I CA -0.494 60.649 61.300 -0.261 0.000 1.214 100 I CB 0.962 38.853 38.000 -0.181 0.000 1.365 100 I HN 0.519 nan 8.210 nan 0.000 0.469 101 I N 6.107 126.581 120.570 -0.160 0.000 2.466 101 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 101 I C -0.794 175.323 176.117 -0.000 0.000 1.026 101 I CA -0.394 60.880 61.300 -0.044 0.000 1.078 101 I CB 2.153 40.244 38.000 0.151 0.000 1.249 101 I HN 0.435 nan 8.210 nan 0.000 0.429 102 T N 7.275 121.836 114.554 0.012 0.000 2.792 102 T HA 0.704 5.054 4.350 -0.000 0.000 0.280 102 T C -0.504 174.227 174.700 0.053 0.000 0.990 102 T CA -0.465 61.649 62.100 0.024 0.000 0.960 102 T CB 1.125 69.992 68.868 -0.003 0.000 0.939 102 T HN 0.272 nan 8.240 nan 0.000 0.439 103 L N 2.683 123.945 121.223 0.066 0.000 2.439 103 L HA 0.639 4.979 4.340 -0.000 0.000 0.270 103 L C 1.038 177.935 176.870 0.044 0.000 0.972 103 L CA -0.743 54.136 54.840 0.065 0.000 0.836 103 L CB 1.587 43.704 42.059 0.097 0.000 1.255 103 L HN 0.915 nan 8.230 nan 0.000 0.404 104 G N 1.596 110.414 108.800 0.029 0.000 2.611 104 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.301 104 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.301 104 G C 0.712 175.622 174.900 0.017 0.000 1.233 104 G CA 0.345 45.457 45.100 0.019 0.000 0.993 104 G HN 0.690 nan 8.290 nan 0.000 0.553 105 C N 2.057 121.365 119.300 0.013 0.000 2.626 105 C HA 0.340 4.800 4.460 -0.000 0.000 0.266 105 C C 0.728 175.727 174.990 0.014 0.000 1.317 105 C CA -0.109 58.916 59.018 0.011 0.000 1.716 105 C CB -1.610 26.133 27.740 0.006 0.000 1.819 105 C HN 0.504 nan 8.230 nan 0.000 0.578 106 N N 0.715 119.427 118.700 0.021 0.000 2.314 106 N HA 0.449 5.189 4.740 -0.000 0.000 0.304 106 N C -0.991 174.538 175.510 0.031 0.000 1.073 106 N CA 0.146 53.211 53.050 0.025 0.000 0.822 106 N CB 1.697 40.198 38.487 0.023 0.000 1.280 106 N HN 0.092 nan 8.380 nan 0.000 0.489 107 S N 0.106 115.817 115.700 0.018 0.000 2.536 107 S HA 0.665 5.135 4.470 -0.000 0.000 0.298 107 S C -0.169 174.406 174.600 -0.042 0.000 1.083 107 S CA -0.810 57.385 58.200 -0.009 0.000 0.995 107 S CB 1.788 64.974 63.200 -0.024 0.000 1.058 107 S HN 0.403 nan 8.310 nan 0.000 0.488 108 V N 0.764 120.611 119.914 -0.110 0.000 2.769 108 V HA 0.836 4.956 4.120 -0.000 0.000 0.312 108 V C -1.131 174.849 176.094 -0.191 0.000 1.061 108 V CA -0.997 61.179 62.300 -0.207 0.000 0.931 108 V CB 1.558 33.096 31.823 -0.475 0.000 1.010 108 V HN 0.687 nan 8.190 nan 0.000 0.433 109 L N 4.501 125.620 121.223 -0.173 0.000 2.305 109 L HA 0.671 5.011 4.340 -0.000 0.000 0.284 109 L C -0.541 176.229 176.870 -0.167 0.000 1.013 109 L CA -0.231 54.527 54.840 -0.136 0.000 0.819 109 L CB 1.022 43.020 42.059 -0.102 0.000 1.227 109 L HN 0.716 nan 8.230 nan 0.000 0.417 110 I N 4.824 125.308 120.570 -0.145 0.000 2.353 110 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 110 I C -0.214 175.759 176.117 -0.240 0.000 0.992 110 I CA -0.349 60.798 61.300 -0.255 0.000 1.268 110 I CB 1.108 38.920 38.000 -0.312 0.000 1.387 110 I HN 0.531 nan 8.210 nan 0.000 0.478 111 Q N 5.907 125.524 119.800 -0.305 0.000 2.331 111 Q HA 0.474 4.814 4.340 -0.000 0.000 0.267 111 Q C -1.204 174.626 176.000 -0.284 0.000 1.006 111 Q CA -0.669 55.021 55.803 -0.188 0.000 0.818 111 Q CB 2.461 31.136 28.738 -0.104 0.000 1.276 111 Q HN 0.411 nan 8.270 nan 0.000 0.450 112 F N 0.019 119.947 119.950 -0.036 0.000 2.370 112 F HA 0.288 4.814 4.527 -0.000 0.000 0.319 112 F C 1.360 177.183 175.800 0.039 0.000 1.129 112 F CA -0.208 57.792 58.000 0.000 0.000 1.109 112 F CB 0.777 39.795 39.000 0.031 0.000 1.262 112 F HN 0.708 nan 8.300 nan 0.000 0.534 113 A N 0.379 123.353 122.820 0.257 0.000 1.933 113 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 113 A C 0.860 178.546 177.584 0.171 0.000 1.175 113 A CA 1.896 54.036 52.037 0.172 0.000 0.628 113 A CB -0.849 18.250 19.000 0.165 0.000 0.814 113 A HN 0.746 nan 8.150 nan 0.000 0.444 114 T N -6.799 107.890 114.554 0.225 0.000 2.883 114 T HA 0.536 4.886 4.350 -0.000 0.000 0.301 114 T C -2.673 172.148 174.700 0.203 0.000 1.158 114 T CA -1.393 60.823 62.100 0.194 0.000 1.007 114 T CB 1.798 70.795 68.868 0.214 0.000 1.186 114 T HN -0.133 nan 8.240 nan 0.000 0.499 115 P HA -0.071 nan 4.420 nan 0.000 0.218 115 P C 1.061 178.405 177.300 0.074 0.000 1.148 115 P CA 1.344 64.498 63.100 0.089 0.000 0.822 115 P CB -0.111 31.578 31.700 -0.018 0.000 0.784 116 H N -0.906 118.232 119.070 0.113 0.000 2.319 116 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 116 H C 1.690 177.080 175.328 0.103 0.000 1.092 116 H CA 1.823 57.928 56.048 0.095 0.000 1.302 116 H CB -0.534 29.278 29.762 0.083 0.000 1.373 116 H HN 0.109 nan 8.280 nan 0.000 0.497 117 D N -0.033 120.526 120.400 0.265 0.000 2.097 117 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 117 D C 1.969 178.181 176.300 -0.148 0.000 0.989 117 D CA 0.918 55.075 54.000 0.261 0.000 0.827 117 D CB -0.638 40.411 40.800 0.414 0.000 0.966 117 D HN 0.276 nan 8.370 nan 0.000 0.456 118 F N 1.296 121.022 119.950 -0.373 0.000 2.126 118 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 118 F C 2.242 177.851 175.800 -0.319 0.000 1.096 118 F CA 1.163 58.740 58.000 -0.705 0.000 1.255 118 F CB -0.441 38.364 39.000 -0.326 0.000 0.997 118 F HN -0.016 nan 8.300 nan 0.000 0.479 119 C N -0.472 118.654 119.300 -0.290 0.000 2.425 119 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 119 C C 3.231 178.095 174.990 -0.211 0.000 1.280 119 C CA 1.447 60.299 59.018 -0.277 0.000 1.744 119 C CB -1.377 26.325 27.740 -0.064 0.000 1.989 119 C HN 0.708 nan 8.230 nan 0.000 0.491 120 S N 0.185 115.840 115.700 -0.074 0.000 2.359 120 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 120 S C 1.680 176.274 174.600 -0.010 0.000 1.035 120 S CA 1.889 60.125 58.200 0.061 0.000 1.018 120 S CB -0.522 62.853 63.200 0.293 0.000 0.876 120 S HN 0.603 nan 8.310 nan 0.000 0.448 121 F N 0.941 120.611 119.950 -0.468 0.000 2.075 121 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 121 F C 2.068 177.505 175.800 -0.605 0.000 1.113 121 F CA 1.909 59.468 58.000 -0.735 0.000 1.218 121 F CB -1.004 37.095 39.000 -1.502 0.000 0.984 121 F HN 0.368 nan 8.300 nan 0.000 0.472 122 Y N 1.679 121.413 120.300 -0.942 0.000 2.165 122 Y HA -0.288 4.261 4.550 -0.000 0.000 0.286 122 Y C 2.270 177.846 175.900 -0.541 0.000 1.155 122 Y CA 2.245 59.819 58.100 -0.878 0.000 1.164 122 Y CB -0.776 37.119 38.460 -0.941 0.000 0.978 122 Y HN 0.110 nan 8.280 nan 0.000 0.513 123 N N 0.364 118.884 118.700 -0.300 0.000 2.166 123 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 123 N C 1.903 177.254 175.510 -0.265 0.000 1.019 123 N CA 1.817 54.737 53.050 -0.216 0.000 0.856 123 N CB -0.466 37.967 38.487 -0.090 0.000 0.993 123 N HN 0.446 nan 8.380 nan 0.000 0.426 124 I N 0.822 121.222 120.570 -0.285 0.000 2.286 124 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 124 I C 1.777 177.699 176.117 -0.324 0.000 1.115 124 I CA 0.780 61.938 61.300 -0.236 0.000 1.392 124 I CB -0.132 37.775 38.000 -0.157 0.000 1.065 124 I HN 0.066 nan 8.210 nan 0.000 0.418 125 L N 0.291 121.196 121.223 -0.529 0.000 2.465 125 L HA -0.135 4.205 4.340 -0.000 0.000 0.224 125 L C 2.311 178.953 176.870 -0.380 0.000 1.145 125 L CA 0.827 55.368 54.840 -0.497 0.000 0.834 125 L CB -0.541 41.094 42.059 -0.707 0.000 0.944 125 L HN 0.220 nan 8.230 nan 0.000 0.451 126 K N -0.298 119.874 120.400 -0.380 0.000 2.103 126 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 126 K C 2.074 178.569 176.600 -0.175 0.000 1.048 126 K CA 1.681 57.794 56.287 -0.289 0.000 0.930 126 K CB -0.220 32.136 32.500 -0.239 0.000 0.716 126 K HN 0.241 nan 8.250 nan 0.000 0.444 127 T N 0.832 115.297 114.554 -0.148 0.000 2.708 127 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 127 T C 2.250 176.899 174.700 -0.086 0.000 1.037 127 T CA 1.672 63.713 62.100 -0.098 0.000 1.146 127 T CB -0.404 68.415 68.868 -0.081 0.000 0.865 127 T HN 0.556 nan 8.240 nan 0.000 0.435 128 C N 1.689 120.930 119.300 -0.098 0.000 2.464 128 C HA 0.302 4.762 4.460 -0.000 0.000 0.278 128 C C 1.547 176.502 174.990 -0.059 0.000 1.375 128 C CA -0.763 58.214 59.018 -0.069 0.000 1.761 128 C CB -1.012 26.689 27.740 -0.064 0.000 1.944 128 C HN 0.283 nan 8.230 nan 0.000 0.509 129 R N 0.000 120.449 120.500 -0.085 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 129 R CB 0.000 30.251 30.300 -0.082 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535