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 2cqk_1_A DATA FIRST_RESID 36 DATA SEQUENCE GSSGSSGAVS TEDLKECLKK QLEFCFSREN LSKDLYLISQ MDSDQFIPIW DATA SEQUENCE TVANMEEIKK LTTDPDLILE VLRSSPMVQV DEKGEKVRPS HKRCISGPSS DATA SEQUENCE G 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 36 G C 0.000 174.899 174.900 -0.002 0.000 0.946 36 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 37 S N 1.674 117.372 115.700 -0.003 0.000 2.594 37 S HA 0.233 4.701 4.470 -0.003 0.000 0.296 37 S C 0.844 175.441 174.600 -0.004 0.000 1.124 37 S CA -0.539 57.659 58.200 -0.004 0.000 1.011 37 S CB 2.411 65.609 63.200 -0.004 0.000 1.016 37 S HN -0.127 8.181 8.310 -0.003 0.000 0.485 38 S N 3.922 119.620 115.700 -0.004 0.000 2.393 38 S HA -0.296 4.172 4.470 -0.004 0.000 0.235 38 S C 0.551 175.148 174.600 -0.005 0.000 1.061 38 S CA 1.884 60.081 58.200 -0.004 0.000 1.129 38 S CB 0.422 63.619 63.200 -0.004 0.000 1.011 38 S HN 0.424 8.731 8.310 -0.004 0.000 0.436 39 G N -2.225 106.571 108.800 -0.006 0.000 3.364 39 G HA2 0.225 4.180 3.960 -0.008 0.000 0.191 39 G HA3 0.225 4.180 3.960 -0.008 0.000 0.191 39 G C -1.056 173.839 174.900 -0.009 0.000 1.352 39 G CA -0.164 44.932 45.100 -0.008 0.000 0.758 39 G HN -0.428 7.859 8.290 -0.006 0.000 0.730 40 S N -1.853 113.841 115.700 -0.011 0.000 3.472 40 S HA 0.134 4.598 4.470 -0.010 0.000 0.247 40 S C 0.161 174.754 174.600 -0.011 0.000 1.084 40 S CA 0.419 58.612 58.200 -0.012 0.000 0.795 40 S CB 0.385 63.575 63.200 -0.016 0.000 0.892 40 S HN -0.015 8.289 8.310 -0.011 0.000 0.513 41 S N 2.267 117.960 115.700 -0.012 0.000 2.672 41 S HA 0.318 4.782 4.470 -0.010 0.000 0.276 41 S C -0.620 173.974 174.600 -0.009 0.000 1.207 41 S CA -0.134 58.059 58.200 -0.011 0.000 1.002 41 S CB 1.047 64.239 63.200 -0.013 0.000 0.998 41 S HN -0.331 7.971 8.310 -0.013 0.000 0.542 42 G N -0.065 108.730 108.800 -0.007 0.000 3.310 42 G HA2 0.244 4.201 3.960 -0.006 0.000 0.176 42 G HA3 0.244 4.201 3.960 -0.005 0.000 0.176 42 G C -1.078 173.819 174.900 -0.005 0.000 1.307 42 G CA -0.407 44.689 45.100 -0.006 0.000 0.935 42 G HN 0.215 8.501 8.290 -0.007 0.000 0.628 43 A N -0.151 122.666 122.820 -0.004 0.000 2.532 43 A HA -0.022 4.296 4.320 -0.004 0.000 0.248 43 A C -0.443 177.138 177.584 -0.004 0.000 1.118 43 A CA 0.305 52.340 52.037 -0.004 0.000 0.805 43 A CB 0.480 19.478 19.000 -0.003 0.000 1.068 43 A HN -0.054 8.094 8.150 -0.004 0.000 0.518 44 V N -0.264 119.648 119.914 -0.003 0.000 2.349 44 V HA 0.121 4.239 4.120 -0.004 0.000 0.284 44 V C -0.934 175.159 176.094 -0.002 0.000 1.014 44 V CA -0.076 62.222 62.300 -0.003 0.000 0.826 44 V CB -0.273 31.549 31.823 -0.003 0.000 1.009 44 V HN 0.024 8.212 8.190 -0.003 0.000 0.431 45 S N 5.601 121.300 115.700 -0.002 0.000 2.704 45 S HA 0.463 4.932 4.470 -0.001 0.000 0.296 45 S C 0.260 174.860 174.600 -0.001 0.000 1.138 45 S CA -1.867 56.332 58.200 -0.001 0.000 0.875 45 S CB 2.057 65.256 63.200 -0.001 0.000 1.151 45 S HN -0.029 8.280 8.310 -0.003 0.000 0.500 46 T N -0.368 114.186 114.554 -0.000 0.000 2.849 46 T HA -0.336 4.015 4.350 0.001 0.000 0.270 46 T C 1.322 176.022 174.700 -0.000 0.000 1.066 46 T CA 3.176 65.277 62.100 0.000 0.000 1.130 46 T CB -0.114 68.755 68.868 0.001 0.000 0.864 46 T HN 0.443 8.683 8.240 0.000 0.000 0.481 47 E N 0.203 120.403 120.200 -0.001 0.000 2.072 47 E HA -0.294 4.055 4.350 -0.001 0.000 0.191 47 E C 2.157 178.756 176.600 -0.002 0.000 0.985 47 E CA 3.221 59.620 56.400 -0.001 0.000 0.801 47 E CB -0.793 28.906 29.700 -0.001 0.000 0.750 47 E HN 0.187 8.519 8.360 -0.001 0.028 0.452 48 D N 0.626 121.025 120.400 -0.003 0.000 2.149 48 D HA -0.123 4.514 4.640 -0.005 0.000 0.201 48 D C 2.498 178.795 176.300 -0.004 0.000 0.972 48 D CA 2.837 56.835 54.000 -0.004 0.000 0.835 48 D CB -0.214 40.583 40.800 -0.005 0.000 0.966 48 D HN -0.631 7.651 8.370 -0.002 0.087 0.476 49 L N -0.781 120.440 121.223 -0.003 0.000 2.056 49 L HA -0.372 3.966 4.340 -0.003 0.000 0.207 49 L C 1.650 178.520 176.870 -0.000 0.000 1.078 49 L CA 3.149 57.988 54.840 -0.001 0.000 0.749 49 L CB -0.080 41.979 42.059 0.000 0.000 0.901 49 L HN -0.233 7.996 8.230 -0.002 0.000 0.433 50 K N -0.600 119.800 120.400 -0.000 0.000 2.057 50 K HA -0.400 3.921 4.320 0.001 0.000 0.207 50 K C 2.096 178.696 176.600 -0.001 0.000 1.049 50 K CA 3.506 59.792 56.287 -0.000 0.000 0.931 50 K CB -0.245 32.255 32.500 -0.001 0.000 0.714 50 K HN -0.035 8.215 8.250 -0.000 0.000 0.440 51 E N -0.492 119.707 120.200 -0.002 0.000 2.077 51 E HA -0.302 4.048 4.350 -0.000 0.000 0.193 51 E C 2.304 178.903 176.600 -0.001 0.000 0.989 51 E CA 3.157 59.556 56.400 -0.001 0.000 0.800 51 E CB -0.416 29.282 29.700 -0.003 0.000 0.746 51 E HN -0.443 7.915 8.360 -0.002 0.000 0.452 52 C N -0.527 118.771 119.300 -0.005 0.000 2.429 52 C HA -0.306 4.145 4.460 -0.014 0.000 0.277 52 C C 1.874 176.864 174.990 0.000 0.000 1.262 52 C CA 4.384 63.397 59.018 -0.008 0.000 1.733 52 C CB -0.351 27.382 27.740 -0.012 0.000 2.010 52 C HN -0.304 7.923 8.230 -0.005 0.000 0.483 53 L N 0.613 121.838 121.223 0.004 0.000 2.046 53 L HA -0.397 3.952 4.340 0.015 0.000 0.208 53 L C 1.179 178.056 176.870 0.013 0.000 1.077 53 L CA 3.462 58.308 54.840 0.010 0.000 0.747 53 L CB -0.421 41.642 42.059 0.007 0.000 0.896 53 L HN -0.361 7.870 8.230 0.002 0.000 0.432 54 K N -1.334 119.070 120.400 0.007 0.000 2.057 54 K HA -0.471 3.844 4.320 -0.008 0.000 0.207 54 K C 2.140 178.756 176.600 0.027 0.000 1.049 54 K CA 3.850 60.139 56.287 0.005 0.000 0.931 54 K CB -0.247 32.253 32.500 0.000 0.000 0.714 54 K HN -0.254 7.919 8.250 0.004 0.079 0.440 55 K N -1.193 119.227 120.400 0.033 0.000 2.097 55 K HA -0.250 4.121 4.320 0.085 0.000 0.205 55 K C 2.903 179.567 176.600 0.107 0.000 1.050 55 K CA 3.191 59.515 56.287 0.062 0.000 0.938 55 K CB -0.222 32.289 32.500 0.018 0.000 0.718 55 K HN -0.385 7.794 8.250 0.018 0.082 0.442 56 Q N -0.971 118.872 119.800 0.073 0.000 2.050 56 Q HA -0.263 4.144 4.340 0.111 0.000 0.202 56 Q C 2.566 178.666 176.000 0.167 0.000 0.980 56 Q CA 3.095 58.961 55.803 0.105 0.000 0.840 56 Q CB -0.149 28.626 28.738 0.061 0.000 0.898 56 Q HN -0.259 7.935 8.270 0.041 0.101 0.424 57 L N -1.079 120.212 121.223 0.112 0.000 2.046 57 L HA -0.399 4.064 4.340 0.205 0.000 0.208 57 L C 2.560 179.508 176.870 0.130 0.000 1.077 57 L CA 3.272 58.173 54.840 0.101 0.000 0.747 57 L CB -0.312 41.714 42.059 -0.055 0.000 0.896 57 L HN -0.056 8.215 8.230 0.068 0.000 0.432 58 E N -1.099 119.156 120.200 0.092 0.000 2.051 58 E HA -0.377 3.998 4.350 0.041 0.000 0.192 58 E C 1.848 178.558 176.600 0.182 0.000 0.991 58 E CA 3.033 59.493 56.400 0.100 0.000 0.799 58 E CB -0.049 29.698 29.700 0.078 0.000 0.748 58 E HN -0.359 8.045 8.360 0.074 0.000 0.449 59 F N -0.483 119.512 119.950 0.075 0.000 2.146 59 F HA -0.331 4.229 4.527 0.055 0.000 0.298 59 F C 2.361 178.215 175.800 0.091 0.000 1.096 59 F CA 3.623 61.663 58.000 0.067 0.000 1.275 59 F CB 0.584 39.610 39.000 0.043 0.000 1.008 59 F HN -0.142 8.243 8.300 0.334 0.116 0.480 60 C N -1.235 118.251 119.300 0.311 0.000 2.422 60 C HA -0.474 4.084 4.460 0.162 0.000 0.279 60 C C 0.496 175.542 174.990 0.093 0.000 1.305 60 C CA 4.629 63.772 59.018 0.209 0.000 1.757 60 C CB -0.123 27.770 27.740 0.254 0.000 1.962 60 C HN 0.436 8.767 8.230 0.355 0.112 0.499 61 F N -4.261 115.669 119.950 -0.033 0.000 2.765 61 F HA -0.022 4.465 4.527 -0.066 0.000 0.302 61 F C -0.606 175.134 175.800 -0.099 0.000 1.111 61 F CA 0.613 58.576 58.000 -0.062 0.000 1.359 61 F CB -0.017 38.955 39.000 -0.046 0.000 1.097 61 F HN -0.692 7.766 8.300 0.459 0.118 0.577 62 S N 0.910 116.601 115.700 -0.015 0.000 2.576 62 S HA -0.091 4.338 4.470 -0.068 0.000 0.272 62 S C 1.246 175.762 174.600 -0.141 0.000 1.352 62 S CA 0.413 58.532 58.200 -0.136 0.000 1.021 62 S CB 1.184 64.154 63.200 -0.383 0.000 0.887 62 S HN -0.535 7.547 8.310 -0.019 0.217 0.542 63 R N 3.272 123.701 120.500 -0.119 0.000 2.073 63 R HA -0.342 3.949 4.340 -0.083 0.000 0.234 63 R C 2.284 178.513 176.300 -0.118 0.000 1.134 63 R CA 4.317 60.359 56.100 -0.097 0.000 0.952 63 R CB -0.043 30.215 30.300 -0.069 0.000 0.850 63 R HN 0.598 8.803 8.270 -0.109 0.000 0.433 64 E N -1.065 119.043 120.200 -0.155 0.000 2.072 64 E HA -0.254 4.038 4.350 -0.097 0.000 0.191 64 E C 2.301 178.808 176.600 -0.154 0.000 0.985 64 E CA 2.529 58.843 56.400 -0.143 0.000 0.801 64 E CB -0.772 28.835 29.700 -0.155 0.000 0.750 64 E HN -0.011 8.241 8.360 -0.180 0.000 0.452 65 N N -0.104 118.450 118.700 -0.244 0.000 2.188 65 N HA -0.206 4.467 4.740 -0.112 0.000 0.184 65 N C 2.527 177.965 175.510 -0.118 0.000 1.018 65 N CA 3.110 56.051 53.050 -0.182 0.000 0.858 65 N CB -0.070 38.263 38.487 -0.257 0.000 0.989 65 N HN -0.138 8.036 8.380 -0.342 0.000 0.426 66 L N -1.803 119.335 121.223 -0.141 0.000 2.046 66 L HA -0.320 3.920 4.340 -0.167 0.000 0.208 66 L C 1.398 178.205 176.870 -0.105 0.000 1.077 66 L CA 3.275 58.029 54.840 -0.143 0.000 0.747 66 L CB 0.257 42.222 42.059 -0.155 0.000 0.896 66 L HN 0.223 8.249 8.230 -0.158 0.109 0.432 67 S N -4.910 110.738 115.700 -0.087 0.000 2.489 67 S HA -0.201 4.231 4.470 -0.063 0.000 0.228 67 S C 1.378 175.952 174.600 -0.045 0.000 0.995 67 S CA 2.301 60.464 58.200 -0.063 0.000 0.934 67 S CB 0.136 63.303 63.200 -0.055 0.000 0.771 67 S HN -0.583 7.669 8.310 -0.096 0.000 0.522 68 K N 0.664 121.038 120.400 -0.044 0.000 2.242 68 K HA -0.032 4.280 4.320 -0.013 0.000 0.200 68 K C 0.064 176.663 176.600 -0.003 0.000 1.050 68 K CA 0.993 57.269 56.287 -0.018 0.000 0.981 68 K CB 0.838 33.333 32.500 -0.009 0.000 0.795 68 K HN -0.556 7.487 8.250 -0.062 0.170 0.477 69 D N 2.587 122.980 120.400 -0.013 0.000 2.494 69 D HA 0.167 4.831 4.640 0.039 0.000 0.217 69 D C 0.308 176.614 176.300 0.010 0.000 1.153 69 D CA -1.164 52.845 54.000 0.015 0.000 0.954 69 D CB -0.642 40.164 40.800 0.010 0.000 1.034 69 D HN -0.144 8.108 8.370 -0.038 0.096 0.518 70 L N 3.894 125.134 121.223 0.029 0.000 2.127 70 L HA -0.435 3.899 4.340 -0.011 0.000 0.211 70 L C 1.606 178.498 176.870 0.037 0.000 1.089 70 L CA 2.757 57.610 54.840 0.021 0.000 0.757 70 L CB -0.337 41.741 42.059 0.032 0.000 0.899 70 L HN -0.394 7.857 8.230 0.034 0.000 0.434 71 Y N -0.802 119.475 120.300 -0.039 0.000 2.163 71 Y HA -0.415 4.120 4.550 -0.025 0.000 0.288 71 Y C 1.372 177.232 175.900 -0.066 0.000 1.136 71 Y CA 3.443 61.520 58.100 -0.038 0.000 1.147 71 Y CB -0.105 38.337 38.460 -0.030 0.000 0.987 71 Y HN -0.622 7.853 8.280 0.193 -0.079 0.509 72 L N -0.543 120.603 121.223 -0.129 0.000 2.042 72 L HA -0.402 3.695 4.340 -0.406 0.000 0.210 72 L C 1.830 178.525 176.870 -0.291 0.000 1.076 72 L CA 2.846 57.524 54.840 -0.270 0.000 0.749 72 L CB -0.210 41.744 42.059 -0.175 0.000 0.893 72 L HN -0.609 7.870 8.230 0.074 -0.204 0.432 73 I N -4.221 116.230 120.570 -0.197 0.000 2.286 73 I HA -0.339 3.723 4.170 -0.180 0.000 0.248 73 I C 1.384 177.404 176.117 -0.162 0.000 1.115 73 I CA 3.225 64.426 61.300 -0.165 0.000 1.392 73 I CB -0.285 37.649 38.000 -0.111 0.000 1.065 73 I HN -0.426 7.698 8.210 -0.143 0.000 0.418 74 S N -2.008 113.587 115.700 -0.175 0.000 2.423 74 S HA -0.163 4.248 4.470 -0.099 0.000 0.231 74 S C 1.439 175.922 174.600 -0.194 0.000 1.014 74 S CA 2.281 60.391 58.200 -0.150 0.000 0.965 74 S CB 0.215 63.348 63.200 -0.112 0.000 0.785 74 S HN -0.382 7.740 8.310 -0.176 0.083 0.495 75 Q N -1.286 118.317 119.800 -0.327 0.000 2.269 75 Q HA 0.002 4.219 4.340 -0.206 0.000 0.201 75 Q C 0.639 176.534 176.000 -0.176 0.000 0.946 75 Q CA -0.217 55.406 55.803 -0.301 0.000 0.877 75 Q CB 0.642 29.063 28.738 -0.529 0.000 0.963 75 Q HN -0.459 7.424 8.270 -0.413 0.139 0.472 76 M N -1.411 118.081 119.600 -0.180 0.000 2.164 76 M HA -0.375 4.140 4.480 -0.112 -0.102 0.270 76 M C 0.254 176.531 176.300 -0.039 0.000 1.154 76 M CA 2.461 57.692 55.300 -0.114 0.000 1.106 76 M CB 0.528 33.050 32.600 -0.132 0.000 1.341 76 M HN -0.599 7.451 8.290 -0.221 0.107 0.416 77 D N -1.642 118.770 120.400 0.020 0.000 2.569 77 D HA 0.214 4.875 4.640 0.035 0.000 0.266 77 D C 1.240 177.567 176.300 0.045 0.000 1.164 77 D CA -0.724 53.310 54.000 0.057 0.000 1.071 77 D CB 1.978 42.854 40.800 0.127 0.000 1.183 77 D HN -0.146 8.234 8.370 0.032 0.009 0.613 78 S N -1.092 114.639 115.700 0.052 0.000 2.383 78 S HA -0.133 4.346 4.470 0.015 0.000 0.227 78 S C 0.098 174.730 174.600 0.053 0.000 1.026 78 S CA 2.321 60.542 58.200 0.036 0.000 0.981 78 S CB -0.008 63.209 63.200 0.029 0.000 0.818 78 S HN 0.053 8.395 8.310 0.054 0.000 0.472 79 D N 0.644 121.120 120.400 0.127 0.000 2.538 79 D HA 0.134 4.825 4.640 0.086 0.000 0.234 79 D C -1.455 174.921 176.300 0.127 0.000 1.191 79 D CA 0.136 54.245 54.000 0.181 0.000 0.828 79 D CB -0.569 40.426 40.800 0.325 0.000 0.981 79 D HN -0.286 8.177 8.370 0.154 0.000 0.490 80 Q N -6.085 113.718 119.800 0.006 0.000 2.451 80 Q HA -0.418 3.859 4.340 -0.106 0.000 0.305 80 Q C -2.641 173.209 176.000 -0.249 0.000 1.345 80 Q CA 1.001 56.721 55.803 -0.138 0.000 0.854 80 Q CB -2.443 26.153 28.738 -0.236 0.000 1.162 80 Q HN -0.477 7.694 8.270 0.021 0.111 0.440 81 F N -4.425 115.498 119.950 -0.045 0.000 2.520 81 F HA 0.162 4.695 4.527 0.011 0.000 0.322 81 F C -0.303 175.478 175.800 -0.032 0.000 1.103 81 F CA -1.201 56.790 58.000 -0.014 0.000 0.926 81 F CB 2.645 41.647 39.000 0.002 0.000 1.154 81 F HN -0.694 7.766 8.300 0.173 -0.056 0.453 82 I N 1.563 122.232 120.570 0.164 0.000 2.412 82 I HA 0.383 4.538 4.170 -0.024 0.000 0.296 82 I C -1.974 174.199 176.117 0.092 0.000 0.987 82 I CA -3.337 57.986 61.300 0.039 0.000 1.180 82 I CB 2.312 40.253 38.000 -0.099 0.000 1.340 82 I HN 0.895 9.237 8.210 0.220 0.000 0.455 83 P HA 0.214 4.701 4.420 0.112 0.000 0.271 83 P C 0.471 177.733 177.300 -0.063 0.000 1.220 83 P CA -0.640 62.467 63.100 0.013 0.000 0.768 83 P CB 0.380 32.091 31.700 0.018 0.000 0.848 84 I N 2.283 122.894 120.570 0.068 0.000 2.361 84 I HA -0.397 3.812 4.170 0.065 0.000 0.251 84 I C 1.645 177.799 176.117 0.063 0.000 1.133 84 I CA 4.030 65.373 61.300 0.072 0.000 1.413 84 I CB -0.408 37.655 38.000 0.105 0.000 1.073 84 I HN -0.476 7.806 8.210 0.120 0.000 0.424 85 W N -1.884 119.458 121.300 0.069 0.000 2.363 85 W HA -0.367 4.326 4.660 0.056 0.000 0.296 85 W C 0.768 177.333 176.519 0.077 0.000 1.212 85 W CA 2.529 59.911 57.345 0.062 0.000 1.260 85 W CB -1.170 28.319 29.460 0.049 0.000 1.131 85 W HN -0.042 8.289 8.180 0.290 0.023 0.530 86 T N 2.411 116.124 114.554 -1.401 0.000 2.746 86 T HA -0.374 2.633 4.350 -2.238 0.000 0.267 86 T C 1.714 176.132 174.700 -0.470 0.000 1.039 86 T CA 5.091 66.312 62.100 -1.465 0.000 1.142 86 T CB -0.183 67.975 68.868 -1.183 0.000 0.866 86 T HN -0.682 6.596 8.240 -1.433 0.102 0.444 87 V N 0.504 120.277 119.914 -0.236 0.000 2.379 87 V HA -0.383 3.725 4.120 -0.019 0.000 0.245 87 V C 2.038 178.138 176.094 0.011 0.000 1.044 87 V CA 3.938 66.217 62.300 -0.034 0.000 1.036 87 V CB -0.210 31.661 31.823 0.080 0.000 0.664 87 V HN -0.811 7.224 8.190 -0.258 0.000 0.453 88 A N -1.819 121.021 122.820 0.032 0.000 2.121 88 A HA -0.265 4.095 4.320 0.066 0.000 0.218 88 A C 0.183 177.831 177.584 0.106 0.000 1.154 88 A CA 2.588 54.673 52.037 0.081 0.000 0.679 88 A CB -0.594 18.474 19.000 0.113 0.000 0.795 88 A HN 0.339 8.392 8.150 0.015 0.106 0.458 89 N N -4.852 113.919 118.700 0.119 0.000 2.373 89 N HA -0.030 4.817 4.740 0.178 0.000 0.181 89 N C -0.238 175.331 175.510 0.097 0.000 1.082 89 N CA 0.062 53.216 53.050 0.173 0.000 0.885 89 N CB 0.747 39.453 38.487 0.366 0.000 0.977 89 N HN -0.532 7.717 8.380 0.054 0.164 0.462 90 M N 0.887 120.515 119.600 0.048 0.000 2.248 90 M HA -0.221 4.274 4.480 0.026 0.000 0.343 90 M C 0.600 176.923 176.300 0.038 0.000 1.243 90 M CA 1.598 56.918 55.300 0.034 0.000 1.025 90 M CB 0.704 33.324 32.600 0.033 0.000 1.759 90 M HN -0.759 7.378 8.290 0.029 0.171 0.452 91 E N 4.047 124.262 120.200 0.026 0.000 2.038 91 E HA -0.459 3.908 4.350 0.029 0.000 0.195 91 E C 2.053 178.665 176.600 0.020 0.000 1.000 91 E CA 4.190 60.603 56.400 0.022 0.000 0.803 91 E CB -0.146 29.559 29.700 0.009 0.000 0.750 91 E HN 0.691 9.061 8.360 0.016 0.000 0.448 92 E N -1.004 119.207 120.200 0.018 0.000 2.085 92 E HA -0.286 4.070 4.350 0.009 0.000 0.194 92 E C 2.358 178.972 176.600 0.022 0.000 0.994 92 E CA 2.963 59.373 56.400 0.016 0.000 0.801 92 E CB -0.515 29.195 29.700 0.015 0.000 0.743 92 E HN 0.272 8.641 8.360 0.016 0.000 0.453 93 I N -2.469 118.120 120.570 0.031 0.000 2.439 93 I HA -0.321 3.867 4.170 0.031 0.000 0.251 93 I C 1.952 178.089 176.117 0.034 0.000 1.139 93 I CA 1.424 62.745 61.300 0.035 0.000 1.438 93 I CB -1.618 36.409 38.000 0.044 0.000 1.085 93 I HN -0.072 8.159 8.210 0.034 0.000 0.427 94 K N 0.518 120.939 120.400 0.036 0.000 2.062 94 K HA -0.102 4.403 4.320 0.041 -0.160 0.205 94 K C 2.110 178.726 176.600 0.027 0.000 1.051 94 K CA 2.879 59.188 56.287 0.037 0.000 0.941 94 K CB 0.195 32.720 32.500 0.043 0.000 0.719 94 K HN 0.185 8.238 8.250 0.036 0.219 0.440 95 K N -2.028 118.384 120.400 0.021 0.000 2.217 95 K HA -0.165 4.164 4.320 0.015 0.000 0.202 95 K C 1.521 178.128 176.600 0.012 0.000 1.051 95 K CA 2.475 58.771 56.287 0.015 0.000 0.952 95 K CB 0.221 32.727 32.500 0.010 0.000 0.736 95 K HN -0.159 8.104 8.250 0.022 0.000 0.453 96 L N -3.046 118.185 121.223 0.014 0.000 2.209 96 L HA -0.046 4.298 4.340 0.007 0.000 0.207 96 L C 0.406 177.284 176.870 0.013 0.000 1.094 96 L CA 1.117 55.964 54.840 0.011 0.000 0.790 96 L CB 1.161 43.226 42.059 0.011 0.000 0.932 96 L HN -0.495 7.723 8.230 0.017 0.022 0.447 97 T N -3.239 111.326 114.554 0.018 0.000 3.097 97 T HA 0.339 4.699 4.350 0.016 0.000 0.332 97 T C -1.926 172.790 174.700 0.026 0.000 1.269 97 T CA -0.055 62.056 62.100 0.019 0.000 1.076 97 T CB 3.130 72.008 68.868 0.018 0.000 1.209 97 T HN -0.355 7.792 8.240 0.021 0.105 0.474 98 T N -3.015 111.554 114.554 0.025 0.000 3.182 98 T HA 0.127 4.499 4.350 0.036 0.000 0.277 98 T C -1.374 173.345 174.700 0.031 0.000 1.013 98 T CA -0.873 61.245 62.100 0.030 0.000 0.900 98 T CB 0.639 69.523 68.868 0.027 0.000 1.098 98 T HN 0.120 8.373 8.240 0.021 0.000 0.543 99 D N 2.564 122.981 120.400 0.028 0.000 2.375 99 D HA 0.399 5.056 4.640 0.029 0.000 0.247 99 D C -0.976 175.342 176.300 0.031 0.000 1.061 99 D CA -3.431 50.585 54.000 0.027 0.000 0.834 99 D CB 3.261 44.073 40.800 0.020 0.000 1.247 99 D HN -0.528 7.790 8.370 0.026 0.067 0.489 100 P HA -0.086 4.362 4.420 0.046 0.000 0.216 100 P C 1.185 178.503 177.300 0.030 0.000 1.153 100 P CA 1.951 65.075 63.100 0.040 0.000 0.844 100 P CB 0.612 32.340 31.700 0.046 0.000 0.787 101 D N -0.878 119.536 120.400 0.024 0.000 2.117 101 D HA -0.259 4.392 4.640 0.018 0.000 0.197 101 D C 2.231 178.539 176.300 0.013 0.000 0.987 101 D CA 3.925 57.935 54.000 0.018 0.000 0.829 101 D CB -0.458 40.351 40.800 0.015 0.000 0.961 101 D HN -0.280 8.292 8.370 0.024 -0.187 0.460 102 L N -0.283 120.948 121.223 0.013 0.000 2.017 102 L HA -0.219 4.125 4.340 0.006 0.000 0.208 102 L C 1.368 178.241 176.870 0.006 0.000 1.073 102 L CA 2.764 57.610 54.840 0.009 0.000 0.745 102 L CB 0.041 42.107 42.059 0.010 0.000 0.894 102 L HN -0.849 7.543 8.230 0.016 -0.153 0.432 103 I N -1.611 118.966 120.570 0.012 0.000 2.179 103 I HA -0.617 3.554 4.170 0.003 0.000 0.242 103 I C 1.854 177.970 176.117 -0.002 0.000 1.088 103 I CA 4.550 65.855 61.300 0.008 0.000 1.357 103 I CB -0.247 37.766 38.000 0.022 0.000 1.051 103 I HN -0.620 7.601 8.210 0.018 0.000 0.409 104 L N -1.589 119.639 121.223 0.007 0.000 2.042 104 L HA -0.514 3.826 4.340 -0.001 0.000 0.210 104 L C 1.982 178.847 176.870 -0.008 0.000 1.076 104 L CA 3.554 58.395 54.840 0.003 0.000 0.749 104 L CB -0.583 41.486 42.059 0.015 0.000 0.893 104 L HN 0.252 8.385 8.230 0.015 0.107 0.432 105 E N -0.479 119.718 120.200 -0.005 0.000 2.077 105 E HA -0.384 3.962 4.350 -0.007 0.000 0.193 105 E C 2.479 179.068 176.600 -0.019 0.000 0.989 105 E CA 3.204 59.598 56.400 -0.009 0.000 0.800 105 E CB -0.094 29.604 29.700 -0.003 0.000 0.746 105 E HN -0.432 7.920 8.360 0.000 0.009 0.452 106 V N -0.013 119.888 119.914 -0.022 0.000 2.343 106 V HA -0.402 3.702 4.120 -0.026 0.000 0.247 106 V C 2.331 178.389 176.094 -0.059 0.000 1.051 106 V CA 3.631 65.911 62.300 -0.033 0.000 1.036 106 V CB -0.721 31.086 31.823 -0.027 0.000 0.654 106 V HN -0.410 7.690 8.190 -0.016 0.081 0.451 107 L N -1.756 119.420 121.223 -0.078 0.000 2.027 107 L HA -0.397 3.831 4.340 -0.186 0.000 0.206 107 L C 2.223 179.032 176.870 -0.102 0.000 1.074 107 L CA 3.106 57.865 54.840 -0.135 0.000 0.745 107 L CB -0.412 41.556 42.059 -0.151 0.000 0.898 107 L HN -0.216 7.979 8.230 -0.059 0.000 0.433 108 R N -3.366 117.100 120.500 -0.057 0.000 2.189 108 R HA -0.243 4.077 4.340 -0.034 0.000 0.218 108 R C 1.423 177.705 176.300 -0.030 0.000 1.074 108 R CA 2.318 58.399 56.100 -0.033 0.000 0.991 108 R CB 0.244 30.536 30.300 -0.012 0.000 0.883 108 R HN -0.131 8.112 8.270 -0.045 0.000 0.457 109 S N -2.454 113.227 115.700 -0.032 0.000 2.436 109 S HA -0.070 4.390 4.470 -0.018 0.000 0.228 109 S C 0.214 174.796 174.600 -0.030 0.000 1.014 109 S CA 2.148 60.333 58.200 -0.025 0.000 0.950 109 S CB 0.558 63.745 63.200 -0.021 0.000 0.784 109 S HN -0.095 7.967 8.310 -0.037 0.226 0.504 110 S N 1.345 117.017 115.700 -0.047 0.000 2.541 110 S HA 0.329 4.778 4.470 -0.034 0.000 0.283 110 S C -1.185 173.384 174.600 -0.053 0.000 1.196 110 S CA -2.604 55.567 58.200 -0.049 0.000 1.062 110 S CB 1.460 64.621 63.200 -0.065 0.000 1.009 110 S HN -0.680 7.463 8.310 -0.059 0.131 0.502 111 P HA 0.021 4.426 4.420 -0.025 0.000 0.214 111 P C 1.431 178.709 177.300 -0.036 0.000 1.162 111 P CA 1.551 64.634 63.100 -0.030 0.000 0.874 111 P CB 0.659 32.348 31.700 -0.020 0.000 0.784 112 M N -4.425 115.153 119.600 -0.037 0.000 2.195 112 M HA -0.366 4.108 4.480 -0.010 0.000 0.254 112 M C 0.242 176.509 176.300 -0.054 0.000 1.083 112 M CA 2.993 58.275 55.300 -0.030 0.000 1.069 112 M CB 0.093 32.680 32.600 -0.022 0.000 1.364 112 M HN 0.109 8.380 8.290 -0.032 0.000 0.403 113 V N -12.064 107.774 119.914 -0.127 0.000 3.074 113 V HA 0.452 4.633 4.120 -0.127 -0.137 0.314 113 V C -1.972 174.053 176.094 -0.115 0.000 1.117 113 V CA -3.587 58.592 62.300 -0.202 0.000 1.014 113 V CB 3.885 35.381 31.823 -0.546 0.000 1.057 113 V HN -1.051 7.032 8.190 -0.119 0.036 0.438 114 Q N 0.504 120.262 119.800 -0.070 0.000 2.271 114 Q HA 0.344 4.674 4.340 -0.017 0.000 0.268 114 Q C -1.855 174.179 176.000 0.057 0.000 1.021 114 Q CA -1.163 54.641 55.803 0.002 0.000 0.802 114 Q CB 4.238 33.002 28.738 0.043 0.000 1.282 114 Q HN -0.144 8.082 8.270 -0.073 0.000 0.431 115 V N 7.305 127.245 119.914 0.042 0.000 2.394 115 V HA 0.161 4.487 4.120 0.113 -0.137 0.282 115 V C -0.302 175.838 176.094 0.078 0.000 1.031 115 V CA -1.086 61.256 62.300 0.070 0.000 0.881 115 V CB 1.502 33.342 31.823 0.029 0.000 0.982 115 V HN 0.305 8.504 8.190 0.015 0.000 0.451 116 D N 8.689 129.146 120.400 0.095 0.000 2.648 116 D HA -0.320 4.358 4.640 0.064 0.000 0.229 116 D C 0.786 177.102 176.300 0.027 0.000 1.119 116 D CA 1.731 55.759 54.000 0.047 0.000 0.850 116 D CB 1.366 42.156 40.800 -0.017 0.000 1.169 116 D HN -0.066 8.381 8.370 0.127 0.000 0.489 117 E N 4.229 124.441 120.200 0.022 0.000 2.164 117 E HA -0.541 3.819 4.350 0.018 0.000 0.206 117 E C 1.610 178.216 176.600 0.010 0.000 1.032 117 E CA 2.937 59.346 56.400 0.015 0.000 0.832 117 E CB 0.047 29.753 29.700 0.011 0.000 0.742 117 E HN 0.374 8.750 8.360 0.025 0.000 0.460 118 K N -3.209 117.193 120.400 0.003 0.000 2.025 118 K HA -0.178 4.144 4.320 0.004 0.000 0.207 118 K C 0.498 177.104 176.600 0.011 0.000 1.049 118 K CA 1.002 57.291 56.287 0.003 0.000 0.933 118 K CB 0.604 33.100 32.500 -0.007 0.000 0.714 118 K HN -0.763 7.661 8.250 -0.003 -0.176 0.438 119 G N -1.622 107.187 108.800 0.015 0.000 2.919 119 G HA2 -0.134 3.880 3.960 0.034 0.000 0.225 119 G HA3 -0.134 3.842 3.960 0.027 0.000 0.225 119 G C -1.272 173.649 174.900 0.035 0.000 1.117 119 G CA -0.094 45.022 45.100 0.028 0.000 1.033 119 G HN -0.784 7.436 8.290 0.009 0.075 0.532 120 E N -1.635 118.583 120.200 0.031 0.000 2.489 120 E HA 0.046 4.432 4.350 0.059 0.000 0.208 120 E C -0.688 175.948 176.600 0.059 0.000 0.814 120 E CA 0.540 56.964 56.400 0.040 0.000 1.348 120 E CB 1.367 31.072 29.700 0.009 0.000 1.334 120 E HN 0.007 8.379 8.360 0.020 0.000 0.672 121 K N -1.667 118.763 120.400 0.049 0.000 2.469 121 K HA 0.438 4.965 4.320 0.155 -0.114 0.254 121 K C -2.567 174.196 176.600 0.271 0.000 0.939 121 K CA -1.433 54.931 56.287 0.128 0.000 0.812 121 K CB 3.760 36.255 32.500 -0.008 0.000 1.301 121 K HN -0.631 7.632 8.250 0.022 0.000 0.433 122 V N 2.422 122.563 119.914 0.378 0.000 2.709 122 V HA 1.021 5.535 4.120 0.336 -0.193 0.308 122 V C -2.645 173.653 176.094 0.340 0.000 1.062 122 V CA -3.204 59.299 62.300 0.338 0.000 0.901 122 V CB 3.878 35.797 31.823 0.160 0.000 1.003 122 V HN 0.640 9.039 8.190 0.349 0.000 0.425 123 R N 6.068 126.629 120.500 0.100 0.000 2.686 123 R HA 0.612 4.933 4.340 -0.031 0.000 0.283 123 R C -2.756 173.549 176.300 0.008 0.000 0.978 123 R CA -3.244 52.751 56.100 -0.174 0.000 0.897 123 R CB 1.651 31.326 30.300 -1.041 0.000 1.192 123 R HN 0.391 8.739 8.270 0.130 0.000 0.457 124 P HA 0.167 4.853 4.420 0.161 -0.170 0.270 124 P C -0.471 176.866 177.300 0.061 0.000 1.242 124 P CA -0.698 62.500 63.100 0.163 0.000 0.768 124 P CB 0.131 31.959 31.700 0.213 0.000 0.820 125 S N 4.338 120.065 115.700 0.046 0.000 3.205 125 S HA -0.209 4.316 4.470 0.091 0.000 0.381 125 S C 0.485 175.136 174.600 0.085 0.000 1.122 125 S CA 1.114 59.350 58.200 0.060 0.000 1.485 125 S CB 0.021 63.230 63.200 0.015 0.000 1.058 125 S HN 0.298 8.509 8.310 0.020 0.111 0.570 126 H N 3.895 122.938 119.070 -0.044 0.000 2.770 126 H HA 0.173 4.707 4.556 -0.036 0.000 0.315 126 H C -1.868 173.442 175.328 -0.029 0.000 1.127 126 H CA -1.001 55.023 56.048 -0.041 0.000 1.155 126 H CB -1.658 28.071 29.762 -0.054 0.000 1.397 126 H HN 0.034 8.568 8.280 0.424 0.000 0.538 127 K N 0.859 121.124 120.400 -0.225 0.000 2.565 127 K HA 0.109 4.268 4.320 -0.269 0.000 0.251 127 K C -1.230 175.302 176.600 -0.113 0.000 0.956 127 K CA -0.511 55.628 56.287 -0.247 0.000 0.809 127 K CB 2.351 34.673 32.500 -0.296 0.000 1.267 127 K HN -0.703 7.372 8.250 -0.088 0.121 0.438 128 R N 3.052 123.498 120.500 -0.090 0.000 2.296 128 R HA -0.037 4.277 4.340 -0.045 0.000 0.323 128 R C 0.380 176.652 176.300 -0.047 0.000 1.067 128 R CA 0.500 56.567 56.100 -0.055 0.000 0.946 128 R CB -0.261 30.013 30.300 -0.044 0.000 0.991 128 R HN 0.344 8.553 8.270 -0.103 0.000 0.448 129 C N 1.977 121.255 119.300 -0.036 0.000 2.518 129 C HA -0.018 4.423 4.460 -0.031 0.000 0.283 129 C C -0.167 174.810 174.990 -0.021 0.000 1.351 129 C CA -0.150 58.852 59.018 -0.028 0.000 1.745 129 C CB 0.771 28.498 27.740 -0.022 0.000 2.107 129 C HN 0.663 8.874 8.230 -0.032 0.000 0.502 130 I N -2.153 118.406 120.570 -0.019 0.000 2.664 130 I HA 0.196 4.358 4.170 -0.013 0.000 0.308 130 I C -0.116 175.992 176.117 -0.014 0.000 0.984 130 I CA -0.468 60.823 61.300 -0.014 0.000 1.213 130 I CB 1.750 39.743 38.000 -0.011 0.000 1.379 130 I HN -0.963 7.235 8.210 -0.020 0.000 0.501 131 S N 1.756 117.449 115.700 -0.012 0.000 2.371 131 S HA 0.021 4.483 4.470 -0.013 0.000 0.219 131 S C 0.276 174.871 174.600 -0.009 0.000 1.040 131 S CA 1.591 59.784 58.200 -0.011 0.000 0.958 131 S CB 0.863 64.058 63.200 -0.009 0.000 0.860 131 S HN 0.596 8.900 8.310 -0.010 0.000 0.487 132 G N -1.107 107.689 108.800 -0.007 0.000 3.468 132 G HA2 0.245 4.202 3.960 -0.005 0.000 0.116 132 G HA3 0.245 4.203 3.960 -0.004 0.000 0.116 132 G C -2.124 172.774 174.900 -0.003 0.000 1.119 132 G CA 0.625 45.722 45.100 -0.005 0.000 1.377 132 G HN -0.272 8.014 8.290 -0.007 0.000 0.601 133 P HA 0.014 4.434 4.420 -0.001 0.000 0.239 133 P C -1.303 175.995 177.300 -0.003 0.000 1.184 133 P CA 0.395 63.494 63.100 -0.002 0.000 0.760 133 P CB 0.436 32.134 31.700 -0.002 0.000 0.884 134 S N 0.791 116.489 115.700 -0.004 0.000 2.429 134 S HA 0.117 4.585 4.470 -0.003 0.000 0.302 134 S C -1.272 173.325 174.600 -0.004 0.000 1.115 134 S CA -0.003 58.194 58.200 -0.004 0.000 1.095 134 S CB 0.789 63.986 63.200 -0.005 0.000 0.987 134 S HN -0.401 7.815 8.310 -0.004 0.092 0.474 135 S N 3.726 119.423 115.700 -0.004 0.000 2.599 135 S HA 0.124 4.591 4.470 -0.005 0.000 0.269 135 S C -0.512 174.086 174.600 -0.004 0.000 1.135 135 S CA 0.008 58.205 58.200 -0.004 0.000 1.027 135 S CB 1.356 64.554 63.200 -0.003 0.000 1.129 135 S HN 0.024 8.333 8.310 -0.003 0.000 0.458 136 G N 0.000 108.797 108.800 -0.004 0.000 5.446 136 G HA2 0.000 nan 3.960 nan 0.000 0.244 136 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 136 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 136 G HN 0.000 8.287 8.290 -0.005 0.000 0.925