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 3gk2_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELEKAVVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DSDGDGECDF QEFMAFVAMI TTACHEFF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.609 174.600 0.015 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 E N 0.435 120.642 120.200 0.012 0.000 2.153 2 E HA -0.043 4.342 4.350 0.059 0.000 0.194 2 E C 1.686 178.297 176.600 0.018 0.000 0.988 2 E CA 1.045 57.454 56.400 0.015 0.000 0.811 2 E CB -0.268 29.438 29.700 0.010 0.000 0.746 2 E HN 0.587 nan 8.360 nan 0.000 0.466 3 L N 0.853 122.085 121.223 0.015 0.000 2.027 3 L HA -0.183 4.192 4.340 0.059 0.000 0.206 3 L C 2.173 179.059 176.870 0.026 0.000 1.074 3 L CA 1.329 56.179 54.840 0.017 0.000 0.745 3 L CB -0.060 42.005 42.059 0.010 0.000 0.898 3 L HN 0.084 nan 8.230 nan 0.000 0.433 4 E N -0.310 119.906 120.200 0.026 0.000 2.106 4 E HA -0.253 4.133 4.350 0.059 0.000 0.192 4 E C 2.090 178.715 176.600 0.042 0.000 0.984 4 E CA 1.101 57.521 56.400 0.033 0.000 0.806 4 E CB 0.077 29.793 29.700 0.027 0.000 0.750 4 E HN 0.417 nan 8.360 nan 0.000 0.458 5 K N 0.406 120.829 120.400 0.038 0.000 2.148 5 K HA -0.072 4.283 4.320 0.059 0.000 0.204 5 K C 2.041 178.675 176.600 0.057 0.000 1.050 5 K CA 0.992 57.305 56.287 0.044 0.000 0.942 5 K CB -0.001 32.520 32.500 0.035 0.000 0.724 5 K HN 0.051 nan 8.250 nan 0.000 0.446 6 A N 0.668 123.520 122.820 0.053 0.000 1.929 6 A HA -0.072 4.284 4.320 0.059 0.000 0.216 6 A C 2.276 179.911 177.584 0.084 0.000 1.176 6 A CA 1.007 53.082 52.037 0.063 0.000 0.628 6 A CB -0.409 18.617 19.000 0.043 0.000 0.816 6 A HN 0.050 nan 8.150 nan 0.000 0.444 7 V N 0.413 120.375 119.914 0.079 0.000 2.343 7 V HA -0.234 3.921 4.120 0.059 0.000 0.247 7 V C 2.739 178.915 176.094 0.138 0.000 1.051 7 V CA 2.079 64.442 62.300 0.104 0.000 1.036 7 V CB -0.756 31.116 31.823 0.082 0.000 0.654 7 V HN 0.601 nan 8.190 nan 0.000 0.451 8 V N -1.188 118.793 119.914 0.112 0.000 2.667 8 V HA 0.012 4.168 4.120 0.059 0.000 0.252 8 V C 2.396 178.577 176.094 0.146 0.000 1.065 8 V CA 1.601 63.971 62.300 0.118 0.000 1.083 8 V CB -0.993 30.879 31.823 0.080 0.000 0.692 8 V HN 0.355 nan 8.190 nan 0.000 0.468 9 A N 0.870 123.774 122.820 0.140 0.000 1.930 9 A HA 0.023 4.378 4.320 0.059 0.000 0.217 9 A C 2.216 179.938 177.584 0.230 0.000 1.175 9 A CA 1.980 54.111 52.037 0.157 0.000 0.627 9 A CB -0.618 18.457 19.000 0.125 0.000 0.815 9 A HN 0.573 nan 8.150 nan 0.000 0.443 10 L N -0.667 120.713 121.223 0.261 0.000 2.046 10 L HA -0.173 4.203 4.340 0.059 0.000 0.208 10 L C 2.452 179.637 176.870 0.525 0.000 1.077 10 L CA 1.258 56.335 54.840 0.395 0.000 0.747 10 L CB -0.519 41.728 42.059 0.313 0.000 0.896 10 L HN 0.365 nan 8.230 nan 0.000 0.432 11 I N -0.166 120.670 120.570 0.444 0.000 2.252 11 I HA -0.296 3.910 4.170 0.059 0.000 0.245 11 I C 2.184 178.552 176.117 0.420 0.000 1.102 11 I CA 1.541 63.106 61.300 0.440 0.000 1.385 11 I CB -0.287 37.865 38.000 0.253 0.000 1.064 11 I HN 0.257 nan 8.210 nan 0.000 0.414 12 D N 0.435 121.013 120.400 0.296 0.000 2.097 12 D HA -0.136 4.539 4.640 0.059 0.000 0.197 12 D C 2.162 178.603 176.300 0.236 0.000 0.984 12 D CA 1.096 55.234 54.000 0.231 0.000 0.826 12 D CB 0.167 41.057 40.800 0.150 0.000 0.973 12 D HN 0.048 nan 8.370 nan 0.000 0.460 13 V N 0.360 120.427 119.914 0.256 0.000 2.427 13 V HA -0.160 3.996 4.120 0.059 0.000 0.248 13 V C 2.112 178.325 176.094 0.199 0.000 1.051 13 V CA 1.422 63.878 62.300 0.260 0.000 1.048 13 V CB -0.766 31.228 31.823 0.285 0.000 0.666 13 V HN 0.245 nan 8.190 nan 0.000 0.456 14 F N 1.213 121.120 119.950 -0.073 0.000 2.095 14 F HA -0.243 4.315 4.527 0.052 0.000 0.298 14 F C 2.350 178.044 175.800 -0.176 0.000 1.104 14 F CA 2.342 60.120 58.000 -0.370 0.000 1.232 14 F CB -0.449 38.327 39.000 -0.373 0.000 0.987 14 F HN 0.244 nan 8.300 nan 0.000 0.475 15 H N -0.746 118.329 119.070 0.008 0.000 2.462 15 H HA -0.065 4.523 4.556 0.054 0.000 0.292 15 H C 2.208 177.440 175.328 -0.159 0.000 1.049 15 H CA 1.348 57.327 56.048 -0.115 0.000 1.334 15 H CB -0.142 29.617 29.762 -0.004 0.000 1.404 15 H HN 0.392 nan 8.280 nan 0.000 0.544 16 Q N -0.624 119.182 119.800 0.010 0.000 2.197 16 Q HA -0.208 4.168 4.340 0.059 0.000 0.207 16 Q C 0.995 176.778 176.000 -0.362 0.000 0.984 16 Q CA 1.679 57.390 55.803 -0.154 0.000 0.869 16 Q CB 0.095 28.754 28.738 -0.131 0.000 0.906 16 Q HN 0.617 nan 8.270 nan 0.000 0.426 17 Y N -1.434 118.744 120.300 -0.203 0.000 2.539 17 Y HA -0.022 4.561 4.550 0.054 0.000 0.284 17 Y C 2.695 178.411 175.900 -0.307 0.000 1.134 17 Y CA 0.701 58.667 58.100 -0.224 0.000 1.251 17 Y CB -0.066 38.271 38.460 -0.205 0.000 1.260 17 Y HN 0.105 nan 8.280 nan 0.000 0.528 18 S N -0.521 114.947 115.700 -0.387 0.000 2.399 18 S HA -0.106 4.400 4.470 0.059 0.000 0.231 18 S C 2.056 176.495 174.600 -0.268 0.000 1.022 18 S CA 1.241 59.154 58.200 -0.480 0.000 0.983 18 S CB -0.962 61.632 63.200 -1.010 0.000 0.803 18 S HN 0.388 nan 8.310 nan 0.000 0.480 19 G N 0.581 109.250 108.800 -0.218 0.000 3.088 19 G HA2 0.166 4.161 3.960 0.059 0.000 0.212 19 G HA3 0.166 4.161 3.960 0.059 0.000 0.212 19 G C 1.406 176.234 174.900 -0.119 0.000 1.173 19 G CA -0.381 44.630 45.100 -0.147 0.000 0.779 19 G HN 0.477 nan 8.290 nan 0.000 0.540 20 R N -0.131 120.295 120.500 -0.123 0.000 2.062 20 R HA 0.120 4.496 4.340 0.059 0.000 0.229 20 R C 0.321 176.580 176.300 -0.069 0.000 1.128 20 R CA 0.912 56.953 56.100 -0.099 0.000 0.960 20 R CB 0.110 30.352 30.300 -0.096 0.000 0.855 20 R HN 0.335 nan 8.270 nan 0.000 0.432 21 E N -1.786 118.378 120.200 -0.060 0.000 2.383 21 E HA 0.365 4.750 4.350 0.059 0.000 0.275 21 E C -0.354 176.226 176.600 -0.034 0.000 0.918 21 E CA -0.245 56.131 56.400 -0.040 0.000 0.764 21 E CB 2.271 31.954 29.700 -0.030 0.000 1.252 21 E HN 0.236 nan 8.360 nan 0.000 0.449 22 G N 2.581 111.369 108.800 -0.020 0.000 2.611 22 G HA2 -0.313 3.682 3.960 0.059 0.000 0.301 22 G HA3 -0.313 3.682 3.960 0.059 0.000 0.301 22 G C -0.131 174.768 174.900 -0.001 0.000 1.233 22 G CA 0.296 45.392 45.100 -0.007 0.000 0.993 22 G HN 0.668 nan 8.290 nan 0.000 0.553 23 D N 1.281 121.690 120.400 0.015 0.000 2.434 23 D HA 0.149 4.824 4.640 0.059 0.000 0.252 23 D C 1.500 177.805 176.300 0.008 0.000 1.185 23 D CA 0.245 54.271 54.000 0.043 0.000 0.886 23 D CB 0.612 41.455 40.800 0.072 0.000 1.148 23 D HN 0.457 nan 8.370 nan 0.000 0.483 24 K N 2.378 122.772 120.400 -0.009 0.000 2.487 24 K HA -0.024 4.332 4.320 0.059 0.000 0.192 24 K C 0.766 177.204 176.600 -0.269 0.000 1.027 24 K CA 0.417 56.616 56.287 -0.147 0.000 1.054 24 K CB 0.416 32.806 32.500 -0.184 0.000 0.824 24 K HN 0.501 nan 8.250 nan 0.000 0.510 25 H N -0.088 119.023 119.070 0.069 0.000 2.672 25 H HA 0.244 4.835 4.556 0.057 0.000 0.277 25 H C -0.354 175.115 175.328 0.234 0.000 1.074 25 H CA 0.095 56.239 56.048 0.160 0.000 1.173 25 H CB 0.738 30.606 29.762 0.176 0.000 1.558 25 H HN -0.033 nan 8.280 nan 0.000 0.539 26 K N 1.055 121.549 120.400 0.156 0.000 2.477 26 K HA 0.458 4.813 4.320 0.059 0.000 0.255 26 K C -0.881 175.699 176.600 -0.033 0.000 0.952 26 K CA -0.747 55.637 56.287 0.161 0.000 0.826 26 K CB 2.963 35.551 32.500 0.147 0.000 1.331 26 K HN -0.089 nan 8.250 nan 0.000 0.437 27 L N 3.392 124.610 121.223 -0.008 0.000 2.257 27 L HA 0.320 4.695 4.340 0.059 0.000 0.290 27 L C 0.199 177.061 176.870 -0.014 0.000 1.044 27 L CA -0.557 54.241 54.840 -0.070 0.000 0.810 27 L CB 0.658 42.683 42.059 -0.057 0.000 1.193 27 L HN 0.577 nan 8.230 nan 0.000 0.425 28 K N 2.538 122.924 120.400 -0.025 0.000 2.117 28 K HA 0.335 4.690 4.320 0.059 0.000 0.240 28 K C 0.532 177.121 176.600 -0.018 0.000 1.031 28 K CA -0.755 55.524 56.287 -0.012 0.000 0.909 28 K CB 1.066 33.559 32.500 -0.010 0.000 1.097 28 K HN 0.261 nan 8.250 nan 0.000 0.492 29 K N 0.322 120.712 120.400 -0.016 0.000 2.034 29 K HA -0.230 4.125 4.320 0.059 0.000 0.214 29 K C 2.296 178.885 176.600 -0.019 0.000 1.051 29 K CA 2.491 58.765 56.287 -0.021 0.000 0.931 29 K CB -0.398 32.092 32.500 -0.017 0.000 0.715 29 K HN 0.787 nan 8.250 nan 0.000 0.446 30 S N 0.762 116.457 115.700 -0.009 0.000 2.402 30 S HA -0.132 4.374 4.470 0.059 0.000 0.229 30 S C 1.784 176.393 174.600 0.015 0.000 1.021 30 S CA 1.030 59.230 58.200 0.001 0.000 0.974 30 S CB -0.146 63.056 63.200 0.003 0.000 0.800 30 S HN 0.306 nan 8.310 nan 0.000 0.484 31 E N 1.010 121.218 120.200 0.012 0.000 2.072 31 E HA 0.083 4.469 4.350 0.059 0.000 0.190 31 E C 2.097 178.692 176.600 -0.008 0.000 0.982 31 E CA 0.769 57.196 56.400 0.046 0.000 0.803 31 E CB -0.265 29.441 29.700 0.010 0.000 0.755 31 E HN 0.399 nan 8.360 nan 0.000 0.453 32 L N 1.473 122.669 121.223 -0.045 0.000 2.046 32 L HA -0.231 4.145 4.340 0.059 0.000 0.208 32 L C 2.579 179.400 176.870 -0.083 0.000 1.077 32 L CA 1.508 56.303 54.840 -0.075 0.000 0.747 32 L CB -0.216 41.797 42.059 -0.076 0.000 0.896 32 L HN 0.083 nan 8.230 nan 0.000 0.432 33 K N -0.259 120.109 120.400 -0.052 0.000 2.032 33 K HA -0.221 4.135 4.320 0.059 0.000 0.209 33 K C 1.852 178.427 176.600 -0.042 0.000 1.048 33 K CA 1.656 57.921 56.287 -0.037 0.000 0.927 33 K CB -0.005 32.484 32.500 -0.017 0.000 0.712 33 K HN 0.287 nan 8.250 nan 0.000 0.441 34 E N 0.999 121.186 120.200 -0.022 0.000 2.110 34 E HA -0.208 4.178 4.350 0.059 0.000 0.193 34 E C 2.134 178.623 176.600 -0.184 0.000 0.988 34 E CA 0.898 57.311 56.400 0.022 0.000 0.804 34 E CB -0.308 29.518 29.700 0.209 0.000 0.745 34 E HN 0.409 nan 8.360 nan 0.000 0.458 35 L N 0.730 121.613 121.223 -0.567 0.000 2.017 35 L HA -0.165 4.210 4.340 0.059 0.000 0.208 35 L C 2.395 179.095 176.870 -0.283 0.000 1.073 35 L CA 1.143 55.442 54.840 -0.901 0.000 0.745 35 L CB -0.163 41.428 42.059 -0.780 0.000 0.894 35 L HN 0.037 nan 8.230 nan 0.000 0.432 36 I N -0.046 120.464 120.570 -0.100 0.000 2.179 36 I HA -0.336 3.869 4.170 0.059 0.000 0.242 36 I C 2.074 178.184 176.117 -0.013 0.000 1.088 36 I CA 1.961 63.276 61.300 0.025 0.000 1.357 36 I CB -0.467 37.579 38.000 0.078 0.000 1.051 36 I HN 0.390 nan 8.210 nan 0.000 0.409 37 N N 0.559 119.240 118.700 -0.031 0.000 2.188 37 N HA -0.137 4.638 4.740 0.059 0.000 0.184 37 N C 1.387 176.880 175.510 -0.028 0.000 1.018 37 N CA 0.972 54.008 53.050 -0.023 0.000 0.858 37 N CB -0.009 38.472 38.487 -0.010 0.000 0.989 37 N HN 0.361 nan 8.380 nan 0.000 0.426 38 N N 0.412 119.101 118.700 -0.018 0.000 2.402 38 N HA -0.012 4.763 4.740 0.059 0.000 0.174 38 N C 0.858 176.370 175.510 0.003 0.000 1.027 38 N CA 0.819 53.880 53.050 0.019 0.000 0.891 38 N CB 0.220 38.782 38.487 0.124 0.000 1.016 38 N HN 0.243 nan 8.380 nan 0.000 0.439 39 E N -0.105 120.079 120.200 -0.026 0.000 2.490 39 E HA 0.242 4.628 4.350 0.059 0.000 0.209 39 E C 0.567 177.130 176.600 -0.062 0.000 0.971 39 E CA 0.092 56.484 56.400 -0.013 0.000 0.988 39 E CB 0.939 30.650 29.700 0.018 0.000 1.029 39 E HN 0.247 nan 8.360 nan 0.000 0.496 40 L N 1.637 122.818 121.223 -0.071 0.000 3.218 40 L HA 0.151 4.527 4.340 0.059 0.000 0.279 40 L C 1.463 178.263 176.870 -0.117 0.000 1.287 40 L CA 0.009 54.785 54.840 -0.106 0.000 1.024 40 L CB 0.450 42.522 42.059 0.021 0.000 1.409 40 L HN -0.058 nan 8.230 nan 0.000 0.580 41 S N -2.399 113.197 115.700 -0.174 0.000 2.474 41 S HA -0.147 4.358 4.470 0.059 0.000 0.235 41 S C 1.387 175.802 174.600 -0.308 0.000 0.997 41 S CA 0.945 59.008 58.200 -0.228 0.000 0.949 41 S CB -0.340 62.689 63.200 -0.284 0.000 0.766 41 S HN 0.569 nan 8.310 nan 0.000 0.517 42 H N -0.868 118.100 119.070 -0.169 0.000 2.582 42 H HA 0.363 4.953 4.556 0.057 0.000 0.269 42 H C 0.838 176.236 175.328 0.116 0.000 0.962 42 H CA 0.704 56.695 56.048 -0.095 0.000 1.230 42 H CB 0.105 29.753 29.762 -0.190 0.000 1.445 42 H HN 0.390 nan 8.280 nan 0.000 0.528 43 F N -0.148 119.834 119.950 0.054 0.000 2.559 43 F HA 0.320 4.865 4.527 0.029 0.000 0.286 43 F C 0.370 176.151 175.800 -0.031 0.000 1.108 43 F CA 0.049 58.040 58.000 -0.015 0.000 1.436 43 F CB 0.142 39.120 39.000 -0.037 0.000 1.130 43 F HN -0.082 nan 8.300 nan 0.000 0.584 44 L N -0.266 121.053 121.223 0.160 0.000 2.354 44 L HA 0.367 4.742 4.340 0.059 0.000 0.264 44 L C -0.064 176.835 176.870 0.049 0.000 1.008 44 L CA -0.980 53.919 54.840 0.099 0.000 0.819 44 L CB 2.388 44.522 42.059 0.124 0.000 1.339 44 L HN -0.216 nan 8.230 nan 0.000 0.420 45 E N 1.361 121.584 120.200 0.039 0.000 2.413 45 E HA -0.004 4.381 4.350 0.059 0.000 0.263 45 E C -0.369 176.240 176.600 0.014 0.000 1.015 45 E CA 0.078 56.489 56.400 0.019 0.000 0.916 45 E CB 0.718 30.430 29.700 0.020 0.000 0.947 45 E HN 0.375 nan 8.360 nan 0.000 0.440 46 E N 2.767 122.966 120.200 -0.002 0.000 2.415 46 E HA -0.037 4.349 4.350 0.059 0.000 0.263 46 E C -0.555 176.046 176.600 0.002 0.000 0.995 46 E CA -0.109 56.288 56.400 -0.005 0.000 0.915 46 E CB 0.472 30.164 29.700 -0.014 0.000 0.951 46 E HN 0.358 nan 8.360 nan 0.000 0.449 47 I N 5.672 126.243 120.570 0.003 0.000 2.379 47 I HA 0.035 4.240 4.170 0.059 0.000 0.290 47 I C 1.089 177.206 176.117 -0.001 0.000 1.063 47 I CA 0.349 61.650 61.300 0.002 0.000 1.351 47 I CB 0.614 38.614 38.000 -0.000 0.000 1.410 47 I HN 0.501 nan 8.210 nan 0.000 0.505 48 K N 4.171 124.571 120.400 -0.000 0.000 2.440 48 K HA 0.224 4.580 4.320 0.059 0.000 0.207 48 K C -0.090 176.509 176.600 -0.001 0.000 1.112 48 K CA -0.019 56.268 56.287 -0.001 0.000 1.036 48 K CB 0.878 33.378 32.500 -0.001 0.000 0.935 48 K HN 0.494 nan 8.250 nan 0.000 0.564 49 E N 0.825 121.024 120.200 -0.001 0.000 2.212 49 E HA 0.060 4.445 4.350 0.059 0.000 0.268 49 E C 0.122 176.720 176.600 -0.003 0.000 0.902 49 E CA -0.214 56.185 56.400 -0.001 0.000 0.779 49 E CB 2.108 31.808 29.700 -0.001 0.000 1.172 49 E HN -0.092 nan 8.360 nan 0.000 0.409 50 Q N 2.118 121.916 119.800 -0.004 0.000 2.124 50 Q HA -0.208 4.167 4.340 0.059 0.000 0.202 50 Q C 1.601 177.597 176.000 -0.006 0.000 0.977 50 Q CA 2.269 58.069 55.803 -0.005 0.000 0.850 50 Q CB 0.037 28.772 28.738 -0.004 0.000 0.901 50 Q HN 0.680 nan 8.270 nan 0.000 0.429 51 E N -1.390 118.807 120.200 -0.005 0.000 2.274 51 E HA -0.088 4.297 4.350 0.059 0.000 0.194 51 E C 1.487 178.083 176.600 -0.007 0.000 0.996 51 E CA 1.121 57.517 56.400 -0.005 0.000 0.840 51 E CB -0.078 29.621 29.700 -0.003 0.000 0.772 51 E HN 0.225 nan 8.360 nan 0.000 0.491 52 V N 1.030 120.940 119.914 -0.006 0.000 2.488 52 V HA -0.178 3.977 4.120 0.059 0.000 0.246 52 V C 2.404 178.489 176.094 -0.015 0.000 1.046 52 V CA 1.164 63.460 62.300 -0.007 0.000 1.053 52 V CB 0.014 31.836 31.823 -0.002 0.000 0.679 52 V HN 0.218 nan 8.190 nan 0.000 0.458 53 V N 0.525 120.429 119.914 -0.016 0.000 2.287 53 V HA -0.269 3.886 4.120 0.059 0.000 0.248 53 V C 2.294 178.370 176.094 -0.029 0.000 1.053 53 V CA 2.275 64.560 62.300 -0.025 0.000 1.027 53 V CB -0.760 31.051 31.823 -0.019 0.000 0.646 53 V HN 0.525 nan 8.190 nan 0.000 0.447 54 D N -0.167 120.221 120.400 -0.021 0.000 2.117 54 D HA -0.156 4.519 4.640 0.059 0.000 0.197 54 D C 2.171 178.458 176.300 -0.022 0.000 0.987 54 D CA 1.287 55.276 54.000 -0.019 0.000 0.829 54 D CB -0.220 40.573 40.800 -0.012 0.000 0.961 54 D HN 0.307 nan 8.370 nan 0.000 0.460 55 K N 0.672 121.060 120.400 -0.020 0.000 2.057 55 K HA -0.037 4.318 4.320 0.059 0.000 0.206 55 K C 1.905 178.486 176.600 -0.031 0.000 1.050 55 K CA 0.536 56.812 56.287 -0.019 0.000 0.935 55 K CB -0.389 32.105 32.500 -0.010 0.000 0.715 55 K HN -0.068 nan 8.250 nan 0.000 0.439 56 V N 0.774 120.661 119.914 -0.045 0.000 2.295 56 V HA -0.244 3.911 4.120 0.059 0.000 0.246 56 V C 2.342 178.369 176.094 -0.110 0.000 1.049 56 V CA 2.003 64.254 62.300 -0.082 0.000 1.024 56 V CB -0.466 31.296 31.823 -0.101 0.000 0.648 56 V HN 0.416 nan 8.190 nan 0.000 0.447 57 M N 0.241 119.789 119.600 -0.087 0.000 2.117 57 M HA -0.173 4.342 4.480 0.059 0.000 0.262 57 M C 2.048 178.319 176.300 -0.049 0.000 1.065 57 M CA 1.916 57.172 55.300 -0.073 0.000 1.114 57 M CB -0.730 31.840 32.600 -0.048 0.000 1.361 57 M HN 0.416 nan 8.290 nan 0.000 0.408 58 E N -1.276 118.903 120.200 -0.036 0.000 2.085 58 E HA -0.203 4.183 4.350 0.059 0.000 0.194 58 E C 1.518 178.105 176.600 -0.021 0.000 0.994 58 E CA 1.930 58.317 56.400 -0.022 0.000 0.801 58 E CB -0.072 29.619 29.700 -0.015 0.000 0.743 58 E HN 0.590 nan 8.360 nan 0.000 0.453 59 T N 1.162 115.698 114.554 -0.030 0.000 2.777 59 T HA -0.071 4.314 4.350 0.059 0.000 0.266 59 T C 1.847 176.531 174.700 -0.026 0.000 1.040 59 T CA 0.880 62.967 62.100 -0.022 0.000 1.141 59 T CB -0.040 68.817 68.868 -0.018 0.000 0.868 59 T HN 0.165 nan 8.240 nan 0.000 0.444 60 L N 0.564 121.752 121.223 -0.058 0.000 2.270 60 L HA 0.137 4.512 4.340 0.059 0.000 0.210 60 L C 0.984 177.843 176.870 -0.018 0.000 1.104 60 L CA 0.372 55.178 54.840 -0.057 0.000 0.804 60 L CB -0.266 41.701 42.059 -0.153 0.000 0.937 60 L HN 0.132 nan 8.230 nan 0.000 0.450 61 D N -0.032 120.358 120.400 -0.016 0.000 2.455 61 D HA 0.025 4.700 4.640 0.059 0.000 0.234 61 D C 1.099 177.404 176.300 0.008 0.000 1.224 61 D CA 0.211 54.213 54.000 0.003 0.000 0.999 61 D CB 0.850 41.650 40.800 0.001 0.000 1.072 61 D HN -0.078 nan 8.370 nan 0.000 0.514 62 S N 2.277 117.985 115.700 0.013 0.000 2.357 62 S HA -0.157 4.349 4.470 0.059 0.000 0.221 62 S C 1.304 175.913 174.600 0.014 0.000 1.031 62 S CA 1.167 59.375 58.200 0.013 0.000 0.982 62 S CB -0.052 63.156 63.200 0.014 0.000 0.853 62 S HN 0.705 nan 8.310 nan 0.000 0.458 63 D N 0.432 120.843 120.400 0.019 0.000 2.347 63 D HA 0.179 4.854 4.640 0.059 0.000 0.213 63 D C 1.125 177.436 176.300 0.017 0.000 0.985 63 D CA 0.770 54.781 54.000 0.019 0.000 0.879 63 D CB -0.768 40.047 40.800 0.025 0.000 0.919 63 D HN 0.393 nan 8.370 nan 0.000 0.526 64 G N 1.548 110.358 108.800 0.017 0.000 2.248 64 G HA2 -0.226 3.769 3.960 0.059 0.000 0.263 64 G HA3 -0.226 3.769 3.960 0.059 0.000 0.263 64 G C 0.207 175.116 174.900 0.016 0.000 1.082 64 G CA 0.332 45.440 45.100 0.013 0.000 0.863 64 G HN 0.547 nan 8.290 nan 0.000 0.495 65 D N -1.063 119.350 120.400 0.021 0.000 2.395 65 D HA 0.383 5.058 4.640 0.059 0.000 0.213 65 D C 1.745 178.058 176.300 0.022 0.000 1.110 65 D CA 0.457 54.471 54.000 0.023 0.000 0.835 65 D CB -0.289 40.530 40.800 0.031 0.000 0.965 65 D HN 1.531 nan 8.370 nan 0.000 0.505 66 G N -0.072 108.738 108.800 0.017 0.000 2.225 66 G HA2 -0.262 3.733 3.960 0.059 0.000 0.254 66 G HA3 -0.262 3.733 3.960 0.059 0.000 0.254 66 G C 0.115 175.024 174.900 0.014 0.000 0.988 66 G CA 0.281 45.389 45.100 0.012 0.000 0.625 66 G HN 0.476 nan 8.290 nan 0.000 0.527 67 E N -1.200 119.016 120.200 0.027 0.000 2.378 67 E HA 0.559 4.944 4.350 0.059 0.000 0.265 67 E C -0.761 175.874 176.600 0.058 0.000 0.932 67 E CA -0.566 55.856 56.400 0.037 0.000 0.795 67 E CB 2.271 31.999 29.700 0.047 0.000 1.296 67 E HN 0.312 nan 8.360 nan 0.000 0.438 68 C N 2.822 122.172 119.300 0.082 0.000 2.239 68 C HA 0.316 4.811 4.460 0.059 0.000 0.323 68 C C -0.289 174.854 174.990 0.254 0.000 1.205 68 C CA -0.608 58.491 59.018 0.135 0.000 1.584 68 C CB -1.536 26.278 27.740 0.123 0.000 2.201 68 C HN 0.709 nan 8.230 nan 0.000 0.475 69 D N 2.982 123.518 120.400 0.228 0.000 2.447 69 D HA 0.098 4.774 4.640 0.059 0.000 0.265 69 D C 0.784 177.203 176.300 0.198 0.000 1.250 69 D CA -0.723 53.451 54.000 0.289 0.000 1.046 69 D CB 0.135 41.048 40.800 0.190 0.000 1.095 69 D HN 0.398 nan 8.370 nan 0.000 0.555 70 F N -0.563 119.268 119.950 -0.198 0.000 2.146 70 F HA -0.116 4.439 4.527 0.046 0.000 0.298 70 F C 2.438 178.129 175.800 -0.181 0.000 1.096 70 F CA 1.681 59.310 58.000 -0.619 0.000 1.275 70 F CB -0.194 38.411 39.000 -0.658 0.000 1.008 70 F HN 0.451 nan 8.300 nan 0.000 0.480 71 Q N 0.199 119.975 119.800 -0.040 0.000 2.084 71 Q HA -0.247 4.128 4.340 0.059 0.000 0.202 71 Q C 2.022 177.973 176.000 -0.081 0.000 0.978 71 Q CA 2.166 57.928 55.803 -0.067 0.000 0.844 71 Q CB -0.188 28.561 28.738 0.019 0.000 0.898 71 Q HN 0.552 nan 8.270 nan 0.000 0.426 72 E N -0.434 119.763 120.200 -0.005 0.000 2.150 72 E HA -0.159 4.226 4.350 0.059 0.000 0.193 72 E C 1.634 178.275 176.600 0.068 0.000 0.985 72 E CA 0.866 57.286 56.400 0.033 0.000 0.814 72 E CB -0.157 29.583 29.700 0.066 0.000 0.752 72 E HN 0.341 nan 8.360 nan 0.000 0.466 73 F N 1.127 121.023 119.950 -0.090 0.000 2.134 73 F HA -0.198 4.354 4.527 0.042 0.000 0.299 73 F C 2.019 177.745 175.800 -0.123 0.000 1.097 73 F CA 1.184 59.164 58.000 -0.034 0.000 1.264 73 F CB 0.029 38.986 39.000 -0.072 0.000 1.001 73 F HN -0.040 nan 8.300 nan 0.000 0.479 74 M N 0.343 119.698 119.600 -0.408 0.000 2.159 74 M HA -0.107 4.408 4.480 0.059 0.000 0.263 74 M C 2.499 178.631 176.300 -0.280 0.000 1.063 74 M CA 1.531 56.563 55.300 -0.447 0.000 1.110 74 M CB -1.954 30.398 32.600 -0.414 0.000 1.374 74 M HN 0.320 nan 8.290 nan 0.000 0.411 75 A N -0.517 122.208 122.820 -0.159 0.000 1.930 75 A HA -0.172 4.183 4.320 0.059 0.000 0.217 75 A C 2.050 179.614 177.584 -0.034 0.000 1.175 75 A CA 1.069 53.059 52.037 -0.078 0.000 0.627 75 A CB -0.915 18.068 19.000 -0.027 0.000 0.815 75 A HN 0.410 nan 8.150 nan 0.000 0.443 76 F N 0.940 120.765 119.950 -0.209 0.000 2.102 76 F HA -0.128 4.443 4.527 0.073 0.000 0.298 76 F C 2.228 177.877 175.800 -0.251 0.000 1.105 76 F CA 1.701 59.585 58.000 -0.195 0.000 1.239 76 F CB -0.615 38.284 39.000 -0.167 0.000 0.991 76 F HN 0.024 nan 8.300 nan 0.000 0.474 77 V N 0.778 120.366 119.914 -0.544 0.000 2.332 77 V HA -0.314 3.841 4.120 0.059 0.000 0.248 77 V C 2.820 178.704 176.094 -0.350 0.000 1.055 77 V CA 1.862 63.822 62.300 -0.568 0.000 1.038 77 V CB -1.730 29.748 31.823 -0.574 0.000 0.651 77 V HN 0.477 nan 8.190 nan 0.000 0.450 78 A N -0.669 121.998 122.820 -0.255 0.000 1.940 78 A HA -0.271 4.084 4.320 0.059 0.000 0.219 78 A C 2.246 179.743 177.584 -0.145 0.000 1.176 78 A CA 2.366 54.301 52.037 -0.170 0.000 0.631 78 A CB -0.500 18.424 19.000 -0.127 0.000 0.814 78 A HN 0.515 nan 8.150 nan 0.000 0.446 79 M N -0.801 118.716 119.600 -0.139 0.000 2.086 79 M HA -0.105 4.411 4.480 0.059 0.000 0.261 79 M C 2.083 178.301 176.300 -0.137 0.000 1.067 79 M CA 1.650 56.894 55.300 -0.094 0.000 1.116 79 M CB -0.494 32.096 32.600 -0.017 0.000 1.348 79 M HN 0.411 nan 8.290 nan 0.000 0.407 80 I N -0.558 119.863 120.570 -0.249 0.000 2.252 80 I HA -0.238 3.967 4.170 0.059 0.000 0.245 80 I C 2.245 178.228 176.117 -0.224 0.000 1.102 80 I CA 1.293 62.438 61.300 -0.259 0.000 1.385 80 I CB -0.745 37.042 38.000 -0.355 0.000 1.064 80 I HN 0.316 nan 8.210 nan 0.000 0.414 81 T N -0.124 114.312 114.554 -0.197 0.000 2.746 81 T HA -0.148 4.238 4.350 0.059 0.000 0.267 81 T C 1.896 176.549 174.700 -0.078 0.000 1.039 81 T CA 1.967 63.978 62.100 -0.148 0.000 1.142 81 T CB -0.451 68.335 68.868 -0.138 0.000 0.866 81 T HN 0.358 nan 8.240 nan 0.000 0.444 82 T N 1.963 116.477 114.554 -0.067 0.000 2.821 82 T HA 0.075 4.460 4.350 0.059 0.000 0.267 82 T C 2.463 177.190 174.700 0.046 0.000 1.046 82 T CA 0.992 63.095 62.100 0.005 0.000 1.139 82 T CB -0.489 68.370 68.868 -0.014 0.000 0.871 82 T HN 0.439 nan 8.240 nan 0.000 0.454 83 A N 0.321 123.130 122.820 -0.017 0.000 1.930 83 A HA -0.108 4.248 4.320 0.059 0.000 0.217 83 A C 2.670 180.252 177.584 -0.004 0.000 1.175 83 A CA 1.417 53.445 52.037 -0.015 0.000 0.627 83 A CB -1.302 17.663 19.000 -0.059 0.000 0.815 83 A HN 0.616 nan 8.150 nan 0.000 0.443 84 C N -1.397 117.866 119.300 -0.063 0.000 2.475 84 C HA -0.038 4.457 4.460 0.059 0.000 0.279 84 C C 2.530 177.657 174.990 0.229 0.000 1.322 84 C CA 1.103 60.099 59.018 -0.036 0.000 1.734 84 C CB -1.371 26.207 27.740 -0.271 0.000 2.005 84 C HN 0.748 nan 8.230 nan 0.000 0.495 85 H N 0.362 119.474 119.070 0.070 0.000 2.290 85 H HA -0.136 4.457 4.556 0.061 0.000 0.298 85 H C 1.992 177.414 175.328 0.158 0.000 1.087 85 H CA 2.176 58.289 56.048 0.108 0.000 1.291 85 H CB -0.186 29.593 29.762 0.028 0.000 1.369 85 H HN 0.603 nan 8.280 nan 0.000 0.492 86 E N -0.381 119.869 120.200 0.083 0.000 2.347 86 E HA -0.122 4.263 4.350 0.059 0.000 0.196 86 E C 1.773 178.365 176.600 -0.013 0.000 1.008 86 E CA 0.154 56.548 56.400 -0.010 0.000 0.852 86 E CB -0.079 29.639 29.700 0.030 0.000 0.783 86 E HN 0.373 nan 8.360 nan 0.000 0.505 87 F N 0.241 120.108 119.950 -0.138 0.000 2.269 87 F HA -0.061 4.502 4.527 0.061 0.000 0.301 87 F C 0.375 175.841 175.800 -0.556 0.000 1.082 87 F CA 0.949 58.738 58.000 -0.351 0.000 1.360 87 F CB 0.241 38.974 39.000 -0.445 0.000 1.041 87 F HN -0.184 nan 8.300 nan 0.000 0.512 88 F N 0.000 119.925 119.950 -0.042 0.000 2.286 88 F HA 0.000 4.564 4.527 0.062 0.000 0.279 88 F CA 0.000 57.936 58.000 -0.107 0.000 1.383 88 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 88 F HN 0.000 nan 8.300 nan 0.000 0.574