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 1xb9_1_E DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VEDDENEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLVA 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.546 174.600 -0.091 0.000 1.055 15 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 15 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 16 Q N 2.013 121.738 119.800 -0.125 0.000 2.377 16 Q HA 0.558 4.898 4.340 -0.000 0.000 0.271 16 Q C -1.256 174.526 176.000 -0.364 0.000 1.077 16 Q CA -1.083 54.551 55.803 -0.281 0.000 0.820 16 Q CB 1.974 30.552 28.738 -0.267 0.000 1.347 16 Q HN 0.547 nan 8.270 nan 0.000 0.444 17 N N 1.609 119.964 118.700 -0.574 0.000 2.461 17 N HA 0.447 5.187 4.740 -0.000 0.000 0.284 17 N C -1.988 173.226 175.510 -0.494 0.000 1.049 17 N CA -0.212 52.627 53.050 -0.352 0.000 0.889 17 N CB 0.731 39.107 38.487 -0.184 0.000 1.365 17 N HN 0.373 nan 8.380 nan 0.000 0.499 18 F N 1.522 121.500 119.950 0.047 0.000 2.556 18 F HA 0.513 5.040 4.527 -0.000 0.000 0.327 18 F C 0.640 176.512 175.800 0.120 0.000 1.059 18 F CA -1.033 57.006 58.000 0.064 0.000 0.953 18 F CB 1.289 40.316 39.000 0.046 0.000 1.227 18 F HN 0.076 nan 8.300 nan 0.000 0.478 19 L N 2.114 123.507 121.223 0.284 0.000 2.514 19 L HA 0.038 4.378 4.340 -0.000 0.000 0.280 19 L C -0.755 176.279 176.870 0.272 0.000 1.223 19 L CA 0.442 55.405 54.840 0.205 0.000 0.864 19 L CB 0.266 42.394 42.059 0.115 0.000 1.118 19 L HN 0.500 nan 8.230 nan 0.000 0.494 20 F N 2.178 122.168 119.950 0.066 0.000 2.556 20 F HA 0.765 5.292 4.527 -0.000 0.000 0.314 20 F C 0.013 175.768 175.800 -0.074 0.000 1.106 20 F CA -0.402 57.595 58.000 -0.006 0.000 0.911 20 F CB 1.941 40.893 39.000 -0.081 0.000 1.190 20 F HN 0.367 nan 8.300 nan 0.000 0.448 21 G N 2.390 110.322 108.800 -1.447 0.000 2.646 21 G HA2 0.599 4.558 3.960 -0.000 0.000 0.291 21 G HA3 0.599 4.558 3.960 -0.000 0.000 0.291 21 G C -1.937 172.265 174.900 -1.163 0.000 1.445 21 G CA -0.377 44.057 45.100 -1.111 0.000 0.814 21 G HN 1.341 nan 8.290 nan 0.000 0.495 22 C N -0.898 117.972 119.300 -0.715 0.000 3.288 22 C HA 0.895 5.354 4.460 -0.000 0.000 0.318 22 C C -0.868 173.971 174.990 -0.251 0.000 1.356 22 C CA -1.010 57.685 59.018 -0.539 0.000 1.359 22 C CB 1.419 28.673 27.740 -0.810 0.000 1.688 22 C HN 1.044 nan 8.230 nan 0.000 0.467 23 E N 1.077 121.152 120.200 -0.207 0.000 2.176 23 E HA 0.723 5.073 4.350 -0.000 0.000 0.267 23 E C -1.574 174.883 176.600 -0.238 0.000 0.893 23 E CA -0.534 55.652 56.400 -0.357 0.000 0.761 23 E CB 1.229 30.762 29.700 -0.279 0.000 1.133 23 E HN 0.741 nan 8.360 nan 0.000 0.409 24 L N 5.105 126.161 121.223 -0.278 0.000 2.341 24 L HA 0.596 4.936 4.340 -0.000 0.000 0.278 24 L C -0.348 176.440 176.870 -0.137 0.000 1.005 24 L CA -0.713 54.050 54.840 -0.128 0.000 0.818 24 L CB 1.475 43.496 42.059 -0.063 0.000 1.259 24 L HN 0.584 nan 8.230 nan 0.000 0.418 25 K N 1.152 121.511 120.400 -0.069 0.000 2.578 25 K HA 0.644 4.964 4.320 -0.000 0.000 0.287 25 K C 0.304 176.896 176.600 -0.014 0.000 1.010 25 K CA -0.464 55.797 56.287 -0.044 0.000 0.889 25 K CB 1.513 33.977 32.500 -0.060 0.000 1.514 25 K HN 0.327 nan 8.250 nan 0.000 0.424 26 A N 1.006 123.825 122.820 -0.002 0.000 1.954 26 A HA -0.284 4.036 4.320 -0.000 0.000 0.222 26 A C 1.506 179.089 177.584 -0.002 0.000 1.199 26 A CA 2.578 54.614 52.037 -0.001 0.000 0.657 26 A CB -1.132 17.869 19.000 0.002 0.000 0.823 26 A HN 0.930 nan 8.150 nan 0.000 0.463 27 D N -1.939 118.460 120.400 -0.002 0.000 2.325 27 D HA 0.118 4.758 4.640 -0.000 0.000 0.225 27 D C 0.423 176.724 176.300 0.001 0.000 1.096 27 D CA 0.363 54.364 54.000 0.000 0.000 0.844 27 D CB -0.133 40.668 40.800 0.002 0.000 0.925 27 D HN 0.416 nan 8.370 nan 0.000 0.513 28 K N 0.343 120.742 120.400 -0.001 0.000 2.865 28 K HA 0.149 4.469 4.320 -0.000 0.000 0.259 28 K C 0.092 176.697 176.600 0.008 0.000 1.236 28 K CA -0.304 55.987 56.287 0.006 0.000 1.024 28 K CB 0.530 33.036 32.500 0.010 0.000 1.344 28 K HN -0.253 nan 8.250 nan 0.000 0.558 29 K N 0.683 121.089 120.400 0.011 0.000 2.361 29 K HA 0.076 4.396 4.320 -0.000 0.000 0.196 29 K C -0.279 176.338 176.600 0.030 0.000 1.039 29 K CA 0.687 56.982 56.287 0.013 0.000 1.001 29 K CB 0.451 32.955 32.500 0.008 0.000 0.795 29 K HN 0.411 nan 8.250 nan 0.000 0.495 30 E N -0.278 119.947 120.200 0.042 0.000 2.266 30 E HA 0.222 4.572 4.350 -0.000 0.000 0.268 30 E C -1.827 174.839 176.600 0.109 0.000 0.879 30 E CA -0.808 55.629 56.400 0.061 0.000 0.762 30 E CB 1.940 31.655 29.700 0.025 0.000 1.199 30 E HN -0.055 nan 8.360 nan 0.000 0.422 31 Y N 1.319 121.641 120.300 0.037 0.000 2.338 31 Y HA 0.314 4.864 4.550 -0.000 0.000 0.333 31 Y C -0.960 175.002 175.900 0.102 0.000 0.968 31 Y CA -0.557 57.586 58.100 0.072 0.000 1.123 31 Y CB 1.761 40.277 38.460 0.093 0.000 1.165 31 Y HN 0.401 nan 8.280 nan 0.000 0.452 32 S N 7.325 122.716 115.700 -0.514 0.000 2.433 32 S HA 0.487 4.957 4.470 -0.000 0.000 0.310 32 S C -1.476 172.955 174.600 -0.282 0.000 1.097 32 S CA -0.429 57.621 58.200 -0.250 0.000 1.103 32 S CB 0.038 63.129 63.200 -0.181 0.000 0.992 32 S HN 0.536 nan 8.310 nan 0.000 0.469 33 F N 6.961 126.844 119.950 -0.112 0.000 2.411 33 F HA 0.663 5.190 4.527 -0.000 0.000 0.352 33 F C -0.247 175.517 175.800 -0.060 0.000 1.123 33 F CA -0.609 57.399 58.000 0.013 0.000 1.044 33 F CB 0.922 39.992 39.000 0.117 0.000 1.135 33 F HN 0.646 nan 8.300 nan 0.000 0.461 34 K N 5.714 125.689 120.400 -0.708 0.000 2.532 34 K HA 0.747 5.067 4.320 -0.000 0.000 0.265 34 K C -1.957 174.202 176.600 -0.735 0.000 0.948 34 K CA -1.028 54.881 56.287 -0.630 0.000 0.842 34 K CB 2.110 34.427 32.500 -0.304 0.000 1.392 34 K HN 0.528 nan 8.250 nan 0.000 0.436 35 V N -2.006 117.555 119.914 -0.588 0.000 2.876 35 V HA 0.627 4.746 4.120 -0.000 0.000 0.312 35 V C -1.287 174.611 176.094 -0.327 0.000 1.085 35 V CA -0.852 61.151 62.300 -0.496 0.000 0.945 35 V CB 1.686 33.097 31.823 -0.687 0.000 1.017 35 V HN 0.961 nan 8.190 nan 0.000 0.428 36 E N 1.721 121.767 120.200 -0.257 0.000 2.182 36 E HA 0.733 5.083 4.350 -0.000 0.000 0.258 36 E C -1.571 174.955 176.600 -0.123 0.000 0.879 36 E CA -0.579 55.726 56.400 -0.158 0.000 0.754 36 E CB 2.035 31.670 29.700 -0.109 0.000 1.162 36 E HN 0.695 nan 8.360 nan 0.000 0.419 37 D N 3.334 123.682 120.400 -0.085 0.000 2.548 37 D HA -0.017 4.623 4.640 -0.000 0.000 0.214 37 D C -0.460 175.861 176.300 0.034 0.000 1.345 37 D CA -0.390 53.613 54.000 0.005 0.000 0.945 37 D CB 1.206 42.065 40.800 0.099 0.000 1.499 37 D HN 0.619 nan 8.370 nan 0.000 0.579 38 D N 1.706 122.126 120.400 0.032 0.000 2.348 38 D HA -0.034 4.606 4.640 -0.000 0.000 0.211 38 D C 0.596 176.923 176.300 0.044 0.000 0.998 38 D CA 0.403 54.420 54.000 0.029 0.000 0.873 38 D CB 0.770 41.579 40.800 0.016 0.000 0.925 38 D HN 0.502 nan 8.370 nan 0.000 0.524 39 E N 0.228 120.465 120.200 0.062 0.000 2.175 39 E HA 0.080 4.430 4.350 -0.000 0.000 0.195 39 E C 0.260 176.902 176.600 0.070 0.000 0.934 39 E CA -0.039 56.395 56.400 0.058 0.000 0.870 39 E CB 0.214 29.944 29.700 0.050 0.000 0.838 39 E HN 0.056 nan 8.360 nan 0.000 0.474 40 N N 1.837 120.599 118.700 0.104 0.000 2.443 40 N HA 0.208 4.948 4.740 -0.000 0.000 0.295 40 N C -0.803 174.816 175.510 0.181 0.000 1.076 40 N CA -0.235 52.872 53.050 0.096 0.000 0.919 40 N CB 1.577 40.088 38.487 0.040 0.000 1.176 40 N HN 0.019 nan 8.380 nan 0.000 0.487 41 E N 0.622 120.897 120.200 0.125 0.000 2.343 41 E HA 0.235 4.585 4.350 -0.000 0.000 0.269 41 E C -0.399 176.309 176.600 0.180 0.000 1.047 41 E CA -0.087 56.422 56.400 0.183 0.000 0.874 41 E CB 0.875 30.643 29.700 0.113 0.000 1.033 41 E HN 0.370 nan 8.360 nan 0.000 0.409 42 H N 1.623 120.777 119.070 0.139 0.000 2.569 42 H HA 0.420 4.976 4.556 -0.000 0.000 0.357 42 H C -0.771 174.659 175.328 0.170 0.000 1.153 42 H CA -0.879 55.307 56.048 0.229 0.000 1.193 42 H CB 2.013 31.961 29.762 0.309 0.000 1.602 42 H HN 0.346 nan 8.280 nan 0.000 0.523 43 Q N 1.772 121.740 119.800 0.280 0.000 2.315 43 Q HA 0.304 4.644 4.340 -0.000 0.000 0.273 43 Q C -1.913 174.116 176.000 0.048 0.000 1.053 43 Q CA -0.882 55.009 55.803 0.147 0.000 0.817 43 Q CB 2.267 31.069 28.738 0.106 0.000 1.326 43 Q HN 0.460 nan 8.270 nan 0.000 0.423 44 L N 2.490 123.642 121.223 -0.119 0.000 2.262 44 L HA 0.629 4.968 4.340 -0.000 0.000 0.288 44 L C -1.045 175.683 176.870 -0.237 0.000 1.035 44 L CA 0.286 54.873 54.840 -0.422 0.000 0.820 44 L CB 1.518 43.023 42.059 -0.924 0.000 1.204 44 L HN 0.556 nan 8.230 nan 0.000 0.424 45 S N 6.364 121.987 115.700 -0.128 0.000 2.434 45 S HA 0.494 4.964 4.470 -0.000 0.000 0.318 45 S C -0.301 174.289 174.600 -0.017 0.000 1.062 45 S CA -0.695 57.489 58.200 -0.027 0.000 1.116 45 S CB -0.231 62.984 63.200 0.025 0.000 0.977 45 S HN 0.615 nan 8.310 nan 0.000 0.480 46 L N 6.000 127.213 121.223 -0.017 0.000 2.360 46 L HA 0.404 4.744 4.340 -0.000 0.000 0.276 46 L C 1.631 178.546 176.870 0.074 0.000 1.121 46 L CA -0.521 54.326 54.840 0.011 0.000 0.845 46 L CB 0.489 42.516 42.059 -0.054 0.000 1.143 46 L HN 0.603 nan 8.230 nan 0.000 0.452 47 R N 1.252 121.795 120.500 0.072 0.000 2.119 47 R HA 0.175 4.515 4.340 -0.000 0.000 0.202 47 R C 0.451 176.787 176.300 0.059 0.000 1.114 47 R CA 0.820 56.959 56.100 0.065 0.000 1.089 47 R CB 0.467 30.799 30.300 0.053 0.000 1.000 47 R HN 0.763 nan 8.270 nan 0.000 0.487 48 T N -1.566 113.020 114.554 0.053 0.000 2.903 48 T HA 0.600 4.950 4.350 -0.000 0.000 0.299 48 T C -0.500 174.229 174.700 0.048 0.000 1.093 48 T CA -0.750 61.377 62.100 0.045 0.000 1.002 48 T CB 2.529 71.415 68.868 0.029 0.000 1.127 48 T HN -0.175 nan 8.240 nan 0.000 0.488 49 V N 2.440 122.382 119.914 0.046 0.000 2.495 49 V HA 0.846 4.966 4.120 -0.000 0.000 0.298 49 V C -0.097 176.023 176.094 0.043 0.000 1.031 49 V CA -0.665 61.663 62.300 0.046 0.000 0.871 49 V CB 1.336 33.185 31.823 0.043 0.000 0.988 49 V HN 1.309 nan 8.190 nan 0.000 0.432 50 S N 4.477 120.214 115.700 0.062 0.000 2.541 50 S HA 0.754 5.224 4.470 -0.000 0.000 0.271 50 S C -1.175 173.476 174.600 0.084 0.000 1.133 50 S CA -0.893 57.340 58.200 0.054 0.000 0.876 50 S CB 1.456 64.681 63.200 0.041 0.000 1.105 50 S HN 0.482 nan 8.310 nan 0.000 0.470 51 L N 2.489 123.719 121.223 0.012 0.000 2.326 51 L HA 0.600 4.940 4.340 -0.000 0.000 0.278 51 L C 1.283 178.191 176.870 0.064 0.000 1.092 51 L CA -0.609 54.211 54.840 -0.033 0.000 0.810 51 L CB 0.722 42.679 42.059 -0.169 0.000 1.153 51 L HN 1.033 nan 8.230 nan 0.000 0.439 52 G N 1.167 110.062 108.800 0.160 0.000 2.636 52 G HA2 0.301 4.260 3.960 -0.000 0.000 0.246 52 G HA3 0.301 4.260 3.960 -0.000 0.000 0.246 52 G C 0.913 175.853 174.900 0.066 0.000 1.216 52 G CA 0.142 45.366 45.100 0.206 0.000 0.854 52 G HN 0.862 nan 8.290 nan 0.000 0.572 53 A N -0.007 122.840 122.820 0.045 0.000 2.015 53 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 53 A C 2.360 179.958 177.584 0.023 0.000 1.163 53 A CA 2.133 54.180 52.037 0.017 0.000 0.646 53 A CB -0.295 18.707 19.000 0.004 0.000 0.806 53 A HN 1.221 nan 8.150 nan 0.000 0.448 54 S N -1.028 114.694 115.700 0.037 0.000 2.557 54 S HA 0.590 5.060 4.470 -0.000 0.000 0.223 54 S C 0.727 175.354 174.600 0.044 0.000 0.969 54 S CA 0.225 58.447 58.200 0.037 0.000 0.927 54 S CB -0.416 62.808 63.200 0.039 0.000 0.806 54 S HN 0.780 nan 8.310 nan 0.000 0.489 55 A N 2.189 125.032 122.820 0.038 0.000 2.477 55 A HA 0.349 4.669 4.320 -0.000 0.000 0.246 55 A C 0.400 178.040 177.584 0.093 0.000 1.078 55 A CA -0.342 51.729 52.037 0.057 0.000 0.770 55 A CB 0.007 18.962 19.000 -0.077 0.000 1.011 55 A HN 0.588 nan 8.150 nan 0.000 0.494 56 K N 1.632 122.121 120.400 0.147 0.000 2.448 56 K HA -0.022 4.297 4.320 -0.000 0.000 0.278 56 K C -0.361 176.330 176.600 0.152 0.000 1.009 56 K CA -0.063 56.295 56.287 0.120 0.000 0.995 56 K CB 0.366 32.919 32.500 0.090 0.000 0.917 56 K HN 0.658 nan 8.250 nan 0.000 0.481 57 D N 4.494 124.948 120.400 0.089 0.000 2.597 57 D HA -0.017 4.623 4.640 -0.000 0.000 0.228 57 D C -0.794 175.554 176.300 0.079 0.000 1.120 57 D CA 0.223 54.271 54.000 0.080 0.000 1.083 57 D CB -0.157 40.671 40.800 0.047 0.000 1.116 57 D HN 0.562 nan 8.370 nan 0.000 0.487 58 E N 0.494 120.767 120.200 0.121 0.000 2.446 58 E HA 0.352 4.702 4.350 -0.000 0.000 0.276 58 E C -0.853 175.816 176.600 0.115 0.000 0.969 58 E CA -1.272 55.166 56.400 0.063 0.000 0.800 58 E CB 0.854 30.544 29.700 -0.017 0.000 1.341 58 E HN 0.065 nan 8.360 nan 0.000 0.460 59 L N 1.884 123.136 121.223 0.048 0.000 2.499 59 L HA 0.136 4.475 4.340 -0.000 0.000 0.273 59 L C -0.777 176.084 176.870 -0.015 0.000 1.195 59 L CA 0.549 55.429 54.840 0.066 0.000 0.882 59 L CB 0.109 42.183 42.059 0.025 0.000 1.133 59 L HN 0.494 nan 8.230 nan 0.000 0.483 60 H N 4.447 123.523 119.070 0.010 0.000 2.489 60 H HA 0.455 5.010 4.556 -0.000 0.000 0.343 60 H C -1.032 174.302 175.328 0.010 0.000 1.086 60 H CA -0.797 55.255 56.048 0.007 0.000 1.198 60 H CB 1.843 31.609 29.762 0.006 0.000 1.490 60 H HN 0.381 nan 8.280 nan 0.000 0.504 61 V N 4.303 124.264 119.914 0.079 0.000 2.459 61 V HA 0.233 4.353 4.120 -0.000 0.000 0.295 61 V C 0.035 176.164 176.094 0.058 0.000 1.029 61 V CA -0.737 61.599 62.300 0.061 0.000 0.874 61 V CB 1.989 33.830 31.823 0.031 0.000 0.985 61 V HN 0.426 nan 8.190 nan 0.000 0.438 62 V N 4.838 124.785 119.914 0.055 0.000 2.448 62 V HA 0.525 4.644 4.120 -0.000 0.000 0.295 62 V C -0.145 175.970 176.094 0.034 0.000 1.025 62 V CA -0.469 61.856 62.300 0.043 0.000 0.859 62 V CB 1.770 33.616 31.823 0.039 0.000 0.988 62 V HN 1.049 nan 8.190 nan 0.000 0.431 63 E N 4.662 124.878 120.200 0.027 0.000 2.277 63 E HA 0.863 5.213 4.350 -0.000 0.000 0.266 63 E C -0.948 175.659 176.600 0.011 0.000 0.901 63 E CA -0.839 55.575 56.400 0.022 0.000 0.782 63 E CB 2.390 32.105 29.700 0.025 0.000 1.228 63 E HN 0.719 nan 8.360 nan 0.000 0.424 64 A N 2.461 125.279 122.820 -0.003 0.000 2.356 64 A HA 0.555 4.875 4.320 -0.000 0.000 0.323 64 A C -0.967 176.619 177.584 0.004 0.000 1.119 64 A CA -0.662 51.365 52.037 -0.017 0.000 0.790 64 A CB 1.577 20.526 19.000 -0.084 0.000 1.273 64 A HN 0.746 nan 8.150 nan 0.000 0.452 65 E N 0.825 121.031 120.200 0.010 0.000 2.263 65 E HA 0.581 4.931 4.350 -0.000 0.000 0.268 65 E C -0.432 176.179 176.600 0.018 0.000 0.884 65 E CA -0.428 55.982 56.400 0.017 0.000 0.766 65 E CB 1.874 31.584 29.700 0.018 0.000 1.196 65 E HN 1.196 nan 8.360 nan 0.000 0.416 66 G N 2.690 111.503 108.800 0.022 0.000 2.523 66 G HA2 0.399 4.358 3.960 -0.000 0.000 0.291 66 G HA3 0.399 4.358 3.960 -0.000 0.000 0.291 66 G C -1.135 173.786 174.900 0.035 0.000 1.450 66 G CA -0.803 44.313 45.100 0.026 0.000 0.790 66 G HN 0.601 nan 8.290 nan 0.000 0.496 67 I N -0.381 120.211 120.570 0.037 0.000 2.396 67 I HA 0.586 4.755 4.170 -0.000 0.000 0.292 67 I C 0.297 176.456 176.117 0.070 0.000 0.999 67 I CA -1.063 60.261 61.300 0.039 0.000 1.310 67 I CB 1.273 39.287 38.000 0.024 0.000 1.404 67 I HN 0.558 nan 8.210 nan 0.000 0.496 68 N N 4.925 123.674 118.700 0.081 0.000 2.364 68 N HA 0.066 4.806 4.740 -0.000 0.000 0.264 68 N C 0.843 176.447 175.510 0.157 0.000 1.263 68 N CA 0.196 53.340 53.050 0.156 0.000 0.959 68 N CB -0.053 38.557 38.487 0.205 0.000 1.204 68 N HN 0.878 nan 8.380 nan 0.000 0.550 69 Y N -2.271 118.042 120.300 0.023 0.000 2.315 69 Y HA 0.067 4.617 4.550 -0.000 0.000 0.288 69 Y C 0.974 176.883 175.900 0.014 0.000 1.154 69 Y CA 1.033 59.145 58.100 0.019 0.000 1.229 69 Y CB -0.143 38.328 38.460 0.018 0.000 0.980 69 Y HN 0.377 nan 8.280 nan 0.000 0.540 70 E N 0.671 120.536 120.200 -0.559 0.000 2.489 70 E HA 0.122 4.472 4.350 -0.000 0.000 0.193 70 E C 1.734 178.201 176.600 -0.221 0.000 1.057 70 E CA 0.633 56.710 56.400 -0.538 0.000 0.866 70 E CB 0.231 29.546 29.700 -0.641 0.000 0.916 70 E HN 0.746 nan 8.360 nan 0.000 0.500 71 G N 1.791 110.519 108.800 -0.120 0.000 2.179 71 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 71 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 71 G C 0.364 175.238 174.900 -0.045 0.000 0.977 71 G CA 0.453 45.518 45.100 -0.059 0.000 0.641 71 G HN 0.192 nan 8.290 nan 0.000 0.533 72 K N 1.619 121.987 120.400 -0.053 0.000 2.276 72 K HA 0.513 4.832 4.320 -0.000 0.000 0.283 72 K C 0.726 177.326 176.600 -0.001 0.000 1.044 72 K CA 0.137 56.406 56.287 -0.029 0.000 0.944 72 K CB 0.636 33.117 32.500 -0.033 0.000 1.012 72 K HN 0.087 nan 8.250 nan 0.000 0.472 73 T N 4.645 119.199 114.554 0.001 0.000 2.867 73 T HA 0.204 4.554 4.350 -0.000 0.000 0.297 73 T C 0.299 175.010 174.700 0.020 0.000 0.989 73 T CA 0.001 62.107 62.100 0.011 0.000 1.159 73 T CB -0.342 68.528 68.868 0.004 0.000 0.928 73 T HN 0.503 nan 8.240 nan 0.000 0.538 74 I N -0.010 120.579 120.570 0.031 0.000 2.892 74 I HA 0.710 4.880 4.170 -0.000 0.000 0.306 74 I C -0.846 175.293 176.117 0.036 0.000 1.078 74 I CA -1.414 59.908 61.300 0.038 0.000 1.032 74 I CB 2.289 40.323 38.000 0.056 0.000 1.229 74 I HN 0.272 nan 8.210 nan 0.000 0.435 75 K N 5.150 125.571 120.400 0.035 0.000 2.244 75 K HA 0.650 4.970 4.320 -0.000 0.000 0.260 75 K C -0.863 175.763 176.600 0.043 0.000 0.951 75 K CA -0.625 55.682 56.287 0.033 0.000 0.826 75 K CB 2.448 34.964 32.500 0.026 0.000 1.108 75 K HN 0.686 nan 8.250 nan 0.000 0.433 76 I N -1.262 119.337 120.570 0.048 0.000 2.646 76 I HA 0.634 4.804 4.170 -0.000 0.000 0.299 76 I C -0.462 175.689 176.117 0.058 0.000 1.036 76 I CA -1.168 60.171 61.300 0.065 0.000 1.074 76 I CB 2.064 40.124 38.000 0.100 0.000 1.258 76 I HN 0.514 nan 8.210 nan 0.000 0.430 77 A N 5.761 128.619 122.820 0.063 0.000 2.354 77 A HA 0.478 4.797 4.320 -0.000 0.000 0.281 77 A C 0.730 178.364 177.584 0.083 0.000 1.174 77 A CA -0.509 51.564 52.037 0.060 0.000 0.828 77 A CB 0.372 19.404 19.000 0.053 0.000 1.099 77 A HN 0.927 nan 8.150 nan 0.000 0.516 78 L N 1.579 122.844 121.223 0.071 0.000 2.168 78 L HA 0.284 4.623 4.340 -0.000 0.000 0.203 78 L C 1.136 178.064 176.870 0.097 0.000 1.078 78 L CA 1.212 56.110 54.840 0.096 0.000 0.780 78 L CB -0.174 41.908 42.059 0.038 0.000 0.939 78 L HN 0.813 nan 8.230 nan 0.000 0.451 79 A N -1.138 121.724 122.820 0.071 0.000 2.577 79 A HA 0.623 4.943 4.320 -0.000 0.000 0.297 79 A C -1.011 176.609 177.584 0.061 0.000 1.060 79 A CA -0.373 51.703 52.037 0.065 0.000 0.697 79 A CB 1.376 20.413 19.000 0.062 0.000 1.281 79 A HN -0.079 nan 8.150 nan 0.000 0.402 80 S N 0.729 116.463 115.700 0.058 0.000 2.478 80 S HA 0.763 5.233 4.470 -0.000 0.000 0.312 80 S C -0.824 173.815 174.600 0.064 0.000 1.094 80 S CA -0.345 57.893 58.200 0.063 0.000 1.081 80 S CB 0.683 63.913 63.200 0.050 0.000 1.007 80 S HN 0.565 nan 8.310 nan 0.000 0.475 81 L N 2.321 123.595 121.223 0.086 0.000 2.376 81 L HA 0.715 5.055 4.340 -0.000 0.000 0.258 81 L C -0.462 176.467 176.870 0.099 0.000 1.013 81 L CA -0.575 54.305 54.840 0.066 0.000 0.822 81 L CB 1.677 43.755 42.059 0.031 0.000 1.388 81 L HN 0.537 nan 8.230 nan 0.000 0.413 82 K N 0.704 121.143 120.400 0.065 0.000 2.550 82 K HA 0.444 4.763 4.320 -0.000 0.000 0.252 82 K C -2.400 174.223 176.600 0.038 0.000 0.943 82 K CA -1.349 54.990 56.287 0.086 0.000 0.806 82 K CB 2.612 35.159 32.500 0.078 0.000 1.289 82 K HN 0.160 nan 8.250 nan 0.000 0.435 83 P HA -0.149 nan 4.420 nan 0.000 0.217 83 P C 0.689 177.997 177.300 0.014 0.000 1.150 83 P CA 1.149 64.253 63.100 0.006 0.000 0.832 83 P CB 0.206 31.909 31.700 0.006 0.000 0.787 84 S N -2.549 113.165 115.700 0.023 0.000 2.593 84 S HA 0.113 4.583 4.470 -0.000 0.000 0.217 84 S C 1.384 175.993 174.600 0.016 0.000 0.966 84 S CA 0.104 58.315 58.200 0.018 0.000 0.914 84 S CB -0.735 62.477 63.200 0.020 0.000 0.776 84 S HN -0.043 nan 8.310 nan 0.000 0.523 85 V N 0.038 119.964 119.914 0.019 0.000 3.058 85 V HA 0.383 4.503 4.120 -0.000 0.000 0.233 85 V C 0.486 176.589 176.094 0.015 0.000 1.255 85 V CA 0.263 62.574 62.300 0.018 0.000 1.267 85 V CB 0.290 32.127 31.823 0.023 0.000 1.049 85 V HN 0.546 nan 8.190 nan 0.000 0.486 86 Q N 0.660 120.470 119.800 0.017 0.000 3.660 86 Q HA 0.210 4.550 4.340 -0.000 0.000 0.194 86 Q C -2.463 173.543 176.000 0.009 0.000 0.872 86 Q CA -0.997 54.814 55.803 0.014 0.000 0.756 86 Q CB 2.199 30.948 28.738 0.019 0.000 1.443 86 Q HN 0.272 nan 8.270 nan 0.000 0.460 87 P HA 0.014 nan 4.420 nan 0.000 0.233 87 P C -0.175 177.121 177.300 -0.007 0.000 1.167 87 P CA 0.558 63.651 63.100 -0.011 0.000 0.770 87 P CB 0.475 32.167 31.700 -0.013 0.000 0.837 88 T N -0.145 114.410 114.554 0.002 0.000 2.886 88 T HA 0.430 4.780 4.350 -0.000 0.000 0.292 88 T C -0.839 173.871 174.700 0.016 0.000 1.012 88 T CA -0.446 61.660 62.100 0.009 0.000 0.982 88 T CB 2.439 71.309 68.868 0.004 0.000 1.018 88 T HN -0.380 nan 8.240 nan 0.000 0.451 89 V N 2.419 122.347 119.914 0.024 0.000 2.444 89 V HA 0.623 4.743 4.120 -0.000 0.000 0.294 89 V C -0.037 176.079 176.094 0.037 0.000 1.022 89 V CA -0.714 61.605 62.300 0.032 0.000 0.850 89 V CB 1.839 33.687 31.823 0.040 0.000 0.992 89 V HN 0.918 nan 8.190 nan 0.000 0.426 90 S N 4.600 120.321 115.700 0.034 0.000 2.429 90 S HA 0.529 4.999 4.470 -0.000 0.000 0.302 90 S C 0.732 175.362 174.600 0.050 0.000 1.115 90 S CA -0.620 57.603 58.200 0.037 0.000 1.095 90 S CB 0.879 64.094 63.200 0.025 0.000 0.987 90 S HN 0.618 nan 8.310 nan 0.000 0.474 91 L N 4.460 125.726 121.223 0.071 0.000 2.418 91 L HA 0.271 4.611 4.340 -0.000 0.000 0.218 91 L C 1.997 178.914 176.870 0.078 0.000 1.125 91 L CA 0.510 55.411 54.840 0.102 0.000 0.835 91 L CB -0.549 41.612 42.059 0.170 0.000 0.953 91 L HN 1.007 nan 8.230 nan 0.000 0.454 92 G N 0.049 108.883 108.800 0.056 0.000 2.148 92 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.254 92 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.254 92 G C 0.757 175.685 174.900 0.046 0.000 0.981 92 G CA 0.188 45.310 45.100 0.037 0.000 0.670 92 G HN 0.802 nan 8.290 nan 0.000 0.528 93 G N -1.062 107.786 108.800 0.080 0.000 2.638 93 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.269 93 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.269 93 G C 0.011 174.992 174.900 0.136 0.000 1.141 93 G CA 0.199 45.351 45.100 0.086 0.000 1.081 93 G HN 1.665 nan 8.290 nan 0.000 0.527 94 F N 1.484 121.428 119.950 -0.010 0.000 2.468 94 F HA 0.383 4.910 4.527 -0.000 0.000 0.356 94 F C 0.770 176.554 175.800 -0.026 0.000 1.167 94 F CA -0.688 57.305 58.000 -0.013 0.000 1.135 94 F CB 0.344 39.338 39.000 -0.011 0.000 1.197 94 F HN 0.293 nan 8.300 nan 0.000 0.569 95 E N 6.876 127.294 120.200 0.362 0.000 2.259 95 E HA 0.387 4.737 4.350 -0.000 0.000 0.281 95 E C -0.611 176.105 176.600 0.193 0.000 1.027 95 E CA -0.386 56.124 56.400 0.184 0.000 0.838 95 E CB 1.865 31.633 29.700 0.113 0.000 1.066 95 E HN 0.584 nan 8.360 nan 0.000 0.401 96 I N 2.064 122.658 120.570 0.041 0.000 2.533 96 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 96 I C -0.268 175.868 176.117 0.032 0.000 1.056 96 I CA -0.721 60.581 61.300 0.004 0.000 1.057 96 I CB 2.291 40.206 38.000 -0.143 0.000 1.240 96 I HN 0.325 nan 8.210 nan 0.000 0.423 97 T N 7.006 121.599 114.554 0.065 0.000 2.794 97 T HA 0.266 4.616 4.350 -0.000 0.000 0.296 97 T C -2.223 172.529 174.700 0.086 0.000 0.949 97 T CA -0.932 61.219 62.100 0.084 0.000 1.101 97 T CB 0.566 69.478 68.868 0.072 0.000 0.905 97 T HN 0.377 nan 8.240 nan 0.000 0.516 98 P HA 0.254 nan 4.420 nan 0.000 0.272 98 P C -2.492 174.798 177.300 -0.016 0.000 1.230 98 P CA -1.295 61.839 63.100 0.057 0.000 0.788 98 P CB -0.167 31.450 31.700 -0.138 0.000 0.949 99 P HA 0.317 nan 4.420 nan 0.000 0.278 99 P C -1.032 176.294 177.300 0.043 0.000 1.258 99 P CA -0.384 62.693 63.100 -0.038 0.000 0.811 99 P CB 1.348 33.007 31.700 -0.069 0.000 1.063 100 V N 1.872 121.849 119.914 0.106 0.000 2.969 100 V HA 0.437 4.557 4.120 -0.000 0.000 0.304 100 V C -1.080 175.080 176.094 0.110 0.000 1.192 100 V CA -0.952 61.402 62.300 0.090 0.000 0.962 100 V CB 2.110 33.974 31.823 0.068 0.000 1.045 100 V HN 0.365 nan 8.190 nan 0.000 0.428 101 I N 6.499 127.109 120.570 0.067 0.000 2.354 101 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 101 I C -0.654 175.514 176.117 0.085 0.000 0.989 101 I CA -0.558 60.788 61.300 0.076 0.000 1.188 101 I CB 1.648 39.669 38.000 0.036 0.000 1.342 101 I HN 0.418 nan 8.210 nan 0.000 0.457 102 L N 6.881 128.193 121.223 0.147 0.000 2.309 102 L HA 0.623 4.963 4.340 -0.000 0.000 0.282 102 L C -0.090 176.840 176.870 0.100 0.000 1.036 102 L CA -0.544 54.363 54.840 0.112 0.000 0.806 102 L CB 1.449 43.588 42.059 0.134 0.000 1.220 102 L HN 0.573 nan 8.230 nan 0.000 0.429 103 R N 3.104 123.639 120.500 0.059 0.000 2.651 103 R HA 0.472 4.812 4.340 -0.000 0.000 0.278 103 R C -1.642 174.678 176.300 0.033 0.000 1.010 103 R CA -0.732 55.395 56.100 0.044 0.000 0.896 103 R CB 1.802 32.122 30.300 0.033 0.000 1.211 103 R HN 0.639 nan 8.270 nan 0.000 0.456 104 L N 5.827 127.067 121.223 0.027 0.000 2.312 104 L HA 0.202 4.542 4.340 -0.000 0.000 0.287 104 L C 0.802 177.681 176.870 0.015 0.000 1.091 104 L CA 0.127 54.982 54.840 0.026 0.000 0.846 104 L CB 0.816 42.888 42.059 0.022 0.000 1.219 104 L HN 0.890 nan 8.230 nan 0.000 0.439 105 K N 2.521 122.930 120.400 0.015 0.000 2.116 105 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 105 K C 0.337 176.929 176.600 -0.013 0.000 1.052 105 K CA 0.889 57.179 56.287 0.004 0.000 0.952 105 K CB 0.353 32.859 32.500 0.010 0.000 0.729 105 K HN 0.695 nan 8.250 nan 0.000 0.446 106 S N -1.652 114.031 115.700 -0.027 0.000 2.565 106 S HA 0.610 5.080 4.470 -0.000 0.000 0.269 106 S C -0.539 173.964 174.600 -0.161 0.000 1.153 106 S CA -0.316 57.841 58.200 -0.071 0.000 0.835 106 S CB 1.688 64.852 63.200 -0.060 0.000 1.122 106 S HN 0.530 nan 8.310 nan 0.000 0.462 107 G N 1.070 109.708 108.800 -0.270 0.000 2.675 107 G HA2 0.102 4.062 3.960 -0.000 0.000 0.686 107 G HA3 0.102 4.062 3.960 -0.000 0.000 0.686 107 G C 0.578 175.287 174.900 -0.317 0.000 1.215 107 G CA 0.356 45.097 45.100 -0.599 0.000 0.777 107 G HN 2.138 nan 8.290 nan 0.000 0.638 108 S N 0.674 116.254 115.700 -0.199 0.000 2.400 108 S HA 0.315 4.785 4.470 -0.000 0.000 0.232 108 S C 2.439 177.123 174.600 0.140 0.000 1.025 108 S CA 1.567 59.789 58.200 0.037 0.000 0.993 108 S CB -0.668 62.581 63.200 0.081 0.000 0.808 108 S HN 2.900 nan 8.310 nan 0.000 0.478 109 G N 1.914 110.944 108.800 0.382 0.000 2.740 109 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.250 109 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.250 109 G C -2.926 172.025 174.900 0.086 0.000 1.358 109 G CA -0.324 44.887 45.100 0.186 0.000 0.897 109 G HN 0.589 nan 8.290 nan 0.000 0.567 110 P HA 0.575 nan 4.420 nan 0.000 0.277 110 P C -0.448 176.723 177.300 -0.214 0.000 1.240 110 P CA -0.435 62.579 63.100 -0.142 0.000 0.798 110 P CB 1.574 33.153 31.700 -0.202 0.000 0.979 111 V N 2.438 122.146 119.914 -0.343 0.000 2.735 111 V HA 0.400 4.519 4.120 -0.000 0.000 0.310 111 V C -0.755 175.062 176.094 -0.462 0.000 1.061 111 V CA -0.488 61.663 62.300 -0.249 0.000 0.913 111 V CB 1.453 33.217 31.823 -0.099 0.000 1.005 111 V HN 0.408 nan 8.190 nan 0.000 0.428 112 Y N 2.013 122.278 120.300 -0.059 0.000 2.429 112 Y HA 0.748 5.298 4.550 -0.000 0.000 0.342 112 Y C -0.081 175.776 175.900 -0.072 0.000 1.004 112 Y CA -0.941 57.112 58.100 -0.079 0.000 1.075 112 Y CB 2.236 40.645 38.460 -0.085 0.000 1.214 112 Y HN 0.344 nan 8.280 nan 0.000 0.455 113 V N 2.534 122.466 119.914 0.030 0.000 2.540 113 V HA 0.647 4.766 4.120 -0.000 0.000 0.302 113 V C -0.687 175.394 176.094 -0.022 0.000 1.035 113 V CA -0.731 61.580 62.300 0.018 0.000 0.873 113 V CB 1.831 33.666 31.823 0.020 0.000 0.992 113 V HN 0.838 nan 8.190 nan 0.000 0.428 114 S N 2.950 118.668 115.700 0.030 0.000 2.568 114 S HA 1.019 5.489 4.470 -0.000 0.000 0.293 114 S C -0.239 174.435 174.600 0.123 0.000 1.089 114 S CA 0.087 58.298 58.200 0.018 0.000 0.945 114 S CB 2.403 65.600 63.200 -0.004 0.000 1.077 114 S HN 1.457 nan 8.310 nan 0.000 0.485 115 G N 1.038 109.951 108.800 0.187 0.000 2.474 115 G HA2 0.487 4.447 3.960 -0.000 0.000 0.234 115 G HA3 0.487 4.447 3.960 -0.000 0.000 0.234 115 G C -2.188 172.828 174.900 0.194 0.000 1.204 115 G CA -0.765 44.438 45.100 0.170 0.000 0.939 115 G HN 0.774 nan 8.290 nan 0.000 0.491 116 Q N -0.263 119.626 119.800 0.147 0.000 2.365 116 Q HA 0.505 4.845 4.340 -0.000 0.000 0.269 116 Q C -1.469 174.636 176.000 0.174 0.000 1.061 116 Q CA -0.943 54.960 55.803 0.165 0.000 0.816 116 Q CB 2.725 31.525 28.738 0.103 0.000 1.325 116 Q HN 0.554 nan 8.270 nan 0.000 0.446 117 H N 2.735 121.908 119.070 0.171 0.000 2.541 117 H HA 0.464 5.020 4.556 -0.000 0.000 0.316 117 H C -1.674 173.801 175.328 0.245 0.000 1.043 117 H CA -0.732 55.431 56.048 0.193 0.000 1.232 117 H CB 0.304 30.262 29.762 0.327 0.000 1.406 117 H HN 0.521 nan 8.280 nan 0.000 0.469 118 L N 5.353 126.855 121.223 0.465 0.000 2.329 118 L HA 0.490 4.830 4.340 -0.000 0.000 0.279 118 L C -0.531 176.457 176.870 0.198 0.000 1.014 118 L CA -1.007 53.972 54.840 0.232 0.000 0.814 118 L CB 2.009 44.145 42.059 0.128 0.000 1.257 118 L HN 0.308 nan 8.230 nan 0.000 0.424 119 V N 2.354 122.286 119.914 0.030 0.000 2.447 119 V HA 0.728 4.848 4.120 -0.000 0.000 0.292 119 V C 0.093 176.139 176.094 -0.080 0.000 1.021 119 V CA -0.438 61.776 62.300 -0.144 0.000 0.850 119 V CB 1.344 33.025 31.823 -0.236 0.000 1.005 119 V HN 0.895 nan 8.190 nan 0.000 0.426 120 A N 0.000 122.786 122.820 -0.056 0.000 2.254 120 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 120 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 120 A CB 0.000 19.003 19.000 0.004 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486