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 1wjn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQLL TLKIKCSNQP ERQILEKQLP DSMTVQKVKG LLSRLLKVPV DATA SEQUENCE SELLLSYESS KMPGREIELE NDLQPLQFYS VENGDCLLVR WSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 0.099 115.800 115.700 0.001 0.000 2.355 2 S HA 0.175 4.646 4.470 0.001 0.000 0.216 2 S C 0.649 175.250 174.600 0.002 0.000 1.037 2 S CA 0.755 58.956 58.200 0.001 0.000 0.955 2 S CB 0.499 63.699 63.200 0.001 0.000 0.877 2 S HN 0.009 8.320 8.310 0.001 0.000 0.488 3 S N 1.508 117.210 115.700 0.002 0.000 3.682 3 S HA -0.235 4.237 4.470 0.004 0.000 0.354 3 S C -0.502 174.099 174.600 0.003 0.000 1.034 3 S CA 0.203 58.405 58.200 0.003 0.000 1.084 3 S CB -0.264 62.938 63.200 0.003 0.000 0.903 3 S HN 0.120 8.431 8.310 0.003 0.000 0.470 4 G N -0.923 107.879 108.800 0.003 0.000 2.535 4 G HA2 0.130 4.092 3.960 0.003 0.000 0.282 4 G HA3 0.130 4.092 3.960 0.002 0.000 0.282 4 G C -0.423 174.479 174.900 0.003 0.000 1.350 4 G CA -1.030 44.071 45.100 0.003 0.000 1.039 4 G HN -0.104 8.188 8.290 0.003 0.000 0.509 5 S N -0.210 115.492 115.700 0.003 0.000 2.362 5 S HA -0.121 4.352 4.470 0.004 0.000 0.221 5 S C -0.141 174.461 174.600 0.004 0.000 1.032 5 S CA 0.577 58.779 58.200 0.004 0.000 0.973 5 S CB 0.241 63.443 63.200 0.003 0.000 0.849 5 S HN 0.205 8.517 8.310 0.003 0.000 0.465 6 S N 2.485 118.187 115.700 0.004 0.000 2.673 6 S HA -0.136 4.337 4.470 0.004 0.000 0.308 6 S C 0.068 174.672 174.600 0.005 0.000 1.246 6 S CA 0.287 58.490 58.200 0.004 0.000 1.077 6 S CB 0.414 63.615 63.200 0.003 0.000 0.814 6 S HN -0.551 7.761 8.310 0.003 0.000 0.503 7 G N 4.007 112.811 108.800 0.007 0.000 3.068 7 G HA2 -0.216 3.750 3.960 0.010 0.000 0.685 7 G HA3 -0.216 3.749 3.960 0.008 0.000 0.685 7 G C -1.882 173.023 174.900 0.008 0.000 1.142 7 G CA -0.382 44.723 45.100 0.008 0.000 0.977 7 G HN 0.108 8.402 8.290 0.006 0.000 0.567 8 Q N 1.755 121.560 119.800 0.009 0.000 2.257 8 Q HA 0.311 4.656 4.340 0.008 0.000 0.262 8 Q C -0.959 175.047 176.000 0.010 0.000 0.997 8 Q CA -1.383 54.425 55.803 0.009 0.000 0.873 8 Q CB 2.619 31.363 28.738 0.009 0.000 1.312 8 Q HN -0.176 8.326 8.270 0.010 -0.226 0.450 9 L N 2.112 123.340 121.223 0.010 0.000 2.305 9 L HA 0.117 4.545 4.340 0.011 -0.081 0.281 9 L C 0.170 177.047 176.870 0.012 0.000 1.085 9 L CA -0.037 54.809 54.840 0.011 0.000 0.813 9 L CB 0.623 42.687 42.059 0.009 0.000 1.157 9 L HN 0.312 8.548 8.230 0.009 0.000 0.436 10 L N 3.648 124.879 121.223 0.013 0.000 2.360 10 L HA 0.322 4.671 4.340 0.016 0.000 0.271 10 L C -0.735 176.146 176.870 0.017 0.000 1.057 10 L CA -1.096 53.753 54.840 0.016 0.000 0.803 10 L CB 1.526 43.595 42.059 0.017 0.000 1.207 10 L HN 0.671 8.909 8.230 0.013 0.000 0.445 11 T N 3.799 118.365 114.554 0.019 0.000 2.874 11 T HA 0.207 4.568 4.350 0.018 0.000 0.321 11 T C -0.953 173.762 174.700 0.024 0.000 1.075 11 T CA 0.458 62.570 62.100 0.019 0.000 0.966 11 T CB -0.327 68.551 68.868 0.017 0.000 1.001 11 T HN 0.193 8.445 8.240 0.020 0.000 0.476 12 L N 6.027 127.266 121.223 0.026 0.000 2.256 12 L HA 0.598 5.058 4.340 0.035 -0.099 0.261 12 L C -1.470 175.417 176.870 0.029 0.000 1.022 12 L CA -1.784 53.076 54.840 0.033 0.000 0.828 12 L CB 3.116 45.200 42.059 0.041 0.000 1.374 12 L HN -0.391 7.853 8.230 0.024 0.000 0.436 13 K N -1.326 119.093 120.400 0.032 0.000 2.323 13 K HA 0.515 5.000 4.320 0.026 -0.150 0.259 13 K C -0.953 175.667 176.600 0.032 0.000 0.947 13 K CA -2.103 54.201 56.287 0.028 0.000 0.819 13 K CB 2.027 34.541 32.500 0.023 0.000 1.109 13 K HN -0.237 8.035 8.250 0.037 0.000 0.429 14 I N 4.722 125.312 120.570 0.033 0.000 2.365 14 I HA 0.161 4.531 4.170 0.043 -0.174 0.291 14 I C -1.418 174.724 176.117 0.040 0.000 1.004 14 I CA -0.397 60.928 61.300 0.040 0.000 1.311 14 I CB 1.108 39.134 38.000 0.043 0.000 1.401 14 I HN 0.574 8.802 8.210 0.030 0.000 0.491 15 K N 6.301 126.726 120.400 0.043 0.000 2.615 15 K HA 0.399 4.744 4.320 0.041 0.000 0.249 15 K C -1.688 174.935 176.600 0.038 0.000 0.977 15 K CA -0.877 55.432 56.287 0.036 0.000 0.833 15 K CB 4.002 36.513 32.500 0.018 0.000 1.208 15 K HN 0.245 8.522 8.250 0.045 0.000 0.443 16 C N 7.742 127.074 119.300 0.055 0.000 2.596 16 C HA -0.110 4.574 4.460 0.082 -0.175 0.414 16 C C 0.969 175.926 174.990 -0.054 0.000 1.396 16 C CA 0.299 59.340 59.018 0.038 0.000 1.698 16 C CB 0.217 28.005 27.740 0.079 0.000 2.572 16 C HN 0.821 9.091 8.230 0.066 0.000 0.604 17 S N 7.095 122.731 115.700 -0.108 0.000 2.387 17 S HA -0.213 4.207 4.470 -0.084 0.000 0.226 17 S C 0.914 175.403 174.600 -0.184 0.000 1.026 17 S CA 2.303 60.427 58.200 -0.127 0.000 0.972 17 S CB 0.386 63.513 63.200 -0.122 0.000 0.814 17 S HN 0.328 8.472 8.310 -0.102 0.106 0.477 18 N N -0.390 118.119 118.700 -0.317 0.000 2.395 18 N HA -0.028 4.565 4.740 -0.245 0.000 0.175 18 N C -1.059 174.323 175.510 -0.213 0.000 1.029 18 N CA 1.808 54.660 53.050 -0.330 0.000 0.897 18 N CB 0.896 39.035 38.487 -0.581 0.000 0.991 18 N HN -0.355 7.769 8.380 -0.426 0.000 0.441 19 Q N -2.548 117.150 119.800 -0.170 0.000 2.560 19 Q HA 0.469 4.776 4.340 -0.055 0.000 0.238 19 Q C -2.375 173.607 176.000 -0.029 0.000 1.079 19 Q CA -2.539 53.228 55.803 -0.059 0.000 0.866 19 Q CB -0.376 28.373 28.738 0.019 0.000 1.153 19 Q HN -0.021 8.037 8.270 -0.208 0.087 0.530 20 P HA -0.075 4.332 4.420 -0.022 0.000 0.216 20 P C 1.705 179.001 177.300 -0.007 0.000 1.153 20 P CA 1.660 64.747 63.100 -0.022 0.000 0.844 20 P CB 0.622 32.304 31.700 -0.029 0.000 0.787 21 E N -0.781 119.417 120.200 -0.004 0.000 2.070 21 E HA -0.321 4.029 4.350 0.001 0.000 0.197 21 E C -0.103 176.504 176.600 0.013 0.000 1.004 21 E CA 2.236 58.638 56.400 0.004 0.000 0.805 21 E CB -0.788 28.916 29.700 0.005 0.000 0.744 21 E HN 0.165 8.520 8.360 -0.009 0.000 0.451 22 R N 0.358 120.871 120.500 0.022 0.000 2.486 22 R HA -0.297 4.063 4.340 0.032 0.000 0.304 22 R C -0.316 176.001 176.300 0.027 0.000 0.913 22 R CA 0.104 56.224 56.100 0.033 0.000 1.124 22 R CB 0.090 30.423 30.300 0.055 0.000 0.891 22 R HN -0.150 8.133 8.270 0.021 0.000 0.410 23 Q N 2.074 121.888 119.800 0.024 0.000 2.523 23 Q HA -0.244 4.106 4.340 0.016 0.000 0.283 23 Q C -0.113 175.901 176.000 0.023 0.000 1.140 23 Q CA 0.592 56.407 55.803 0.020 0.000 0.981 23 Q CB 0.515 29.263 28.738 0.017 0.000 1.310 23 Q HN 0.133 8.417 8.270 0.024 0.000 0.483 24 I N -0.319 120.262 120.570 0.019 0.000 2.392 24 I HA 0.039 4.344 4.170 0.026 -0.120 0.295 24 I C 0.290 176.419 176.117 0.020 0.000 0.985 24 I CA -0.614 60.699 61.300 0.021 0.000 1.221 24 I CB 0.673 38.683 38.000 0.017 0.000 1.366 24 I HN -0.087 8.132 8.210 0.015 0.000 0.467 25 L N 6.017 127.254 121.223 0.023 0.000 2.271 25 L HA 0.572 4.922 4.340 0.018 0.000 0.265 25 L C -1.258 175.625 176.870 0.021 0.000 1.013 25 L CA -2.373 52.480 54.840 0.021 0.000 0.820 25 L CB 1.688 43.760 42.059 0.022 0.000 1.352 25 L HN 0.026 8.272 8.230 0.028 0.000 0.443 26 E N -0.482 119.728 120.200 0.018 0.000 2.224 26 E HA 0.388 4.895 4.350 0.020 -0.145 0.265 26 E C -1.027 175.583 176.600 0.016 0.000 0.878 26 E CA -1.213 55.198 56.400 0.018 0.000 0.759 26 E CB 2.534 32.243 29.700 0.016 0.000 1.164 26 E HN 0.080 8.450 8.360 0.016 0.000 0.414 27 K N 5.843 126.253 120.400 0.018 0.000 2.378 27 K HA 0.330 4.658 4.320 0.013 0.000 0.252 27 K C -1.571 175.038 176.600 0.015 0.000 0.931 27 K CA -1.242 55.054 56.287 0.015 0.000 0.794 27 K CB 2.664 35.173 32.500 0.016 0.000 1.181 27 K HN -0.127 8.135 8.250 0.020 0.000 0.425 28 Q N 4.474 124.282 119.800 0.012 0.000 2.340 28 Q HA 0.738 5.315 4.340 0.014 -0.229 0.259 28 Q C -0.951 175.056 176.000 0.011 0.000 0.964 28 Q CA -0.757 55.053 55.803 0.012 0.000 0.900 28 Q CB 1.264 30.009 28.738 0.011 0.000 1.228 28 Q HN 0.255 8.531 8.270 0.011 0.000 0.449 29 L N 3.104 124.334 121.223 0.012 0.000 2.388 29 L HA 0.618 4.963 4.340 0.009 0.000 0.264 29 L C -2.385 174.492 176.870 0.011 0.000 0.998 29 L CA -3.717 51.130 54.840 0.011 0.000 0.817 29 L CB 2.556 44.622 42.059 0.011 0.000 1.338 29 L HN -0.097 8.141 8.230 0.013 0.000 0.414 30 P HA 0.248 4.777 4.420 0.011 -0.101 0.271 30 P C 0.807 178.116 177.300 0.015 0.000 1.226 30 P CA -0.921 62.186 63.100 0.011 0.000 0.765 30 P CB 0.368 32.074 31.700 0.010 0.000 0.835 31 D N 5.375 125.784 120.400 0.016 0.000 2.254 31 D HA -0.468 4.184 4.640 0.020 0.000 0.201 31 D C 1.644 177.960 176.300 0.027 0.000 0.998 31 D CA 3.562 57.574 54.000 0.020 0.000 0.885 31 D CB -1.110 39.701 40.800 0.019 0.000 0.915 31 D HN 0.476 8.854 8.370 0.014 0.000 0.460 32 S N -0.827 114.885 115.700 0.021 0.000 2.368 32 S HA -0.262 4.222 4.470 0.022 0.000 0.224 32 S C 0.644 175.256 174.600 0.020 0.000 1.029 32 S CA 1.608 59.819 58.200 0.019 0.000 0.988 32 S CB 0.065 63.272 63.200 0.012 0.000 0.838 32 S HN -0.285 7.987 8.310 0.016 0.048 0.462 33 M N 1.717 121.328 119.600 0.018 0.000 2.209 33 M HA -0.207 4.281 4.480 0.012 0.000 0.361 33 M C -0.742 175.574 176.300 0.027 0.000 1.211 33 M CA 1.002 56.312 55.300 0.017 0.000 0.899 33 M CB 0.745 33.354 32.600 0.015 0.000 1.817 33 M HN -0.271 7.920 8.290 0.016 0.109 0.476 34 T N 1.361 115.928 114.554 0.022 0.000 2.817 34 T HA 0.079 4.567 4.350 0.046 -0.110 0.293 34 T C 1.420 176.141 174.700 0.035 0.000 0.964 34 T CA -0.715 61.403 62.100 0.031 0.000 1.085 34 T CB 0.780 69.657 68.868 0.014 0.000 0.921 34 T HN 0.129 8.378 8.240 0.014 0.000 0.502 35 V N 5.930 125.878 119.914 0.058 0.000 2.418 35 V HA -0.622 3.510 4.120 0.021 0.000 0.258 35 V C 1.386 177.494 176.094 0.024 0.000 1.088 35 V CA 4.974 67.296 62.300 0.038 0.000 1.091 35 V CB -0.465 31.388 31.823 0.049 0.000 0.669 35 V HN 0.249 8.494 8.190 0.091 0.000 0.461 36 Q N -0.947 118.869 119.800 0.026 0.000 2.020 36 Q HA -0.382 3.968 4.340 0.017 0.000 0.202 36 Q C 2.253 178.259 176.000 0.009 0.000 0.982 36 Q CA 3.320 59.132 55.803 0.016 0.000 0.838 36 Q CB -0.221 28.525 28.738 0.012 0.000 0.899 36 Q HN -0.427 7.826 8.270 0.032 0.036 0.423 37 K N -0.471 119.934 120.400 0.008 0.000 2.032 37 K HA -0.333 3.987 4.320 0.001 0.000 0.209 37 K C 2.508 179.110 176.600 0.004 0.000 1.048 37 K CA 3.304 59.594 56.287 0.004 0.000 0.927 37 K CB -0.220 32.283 32.500 0.005 0.000 0.712 37 K HN -0.064 8.111 8.250 0.011 0.082 0.441 38 V N -1.421 118.498 119.914 0.007 0.000 2.380 38 V HA -0.495 3.629 4.120 0.006 0.000 0.251 38 V C 2.237 178.335 176.094 0.006 0.000 1.063 38 V CA 4.200 66.504 62.300 0.007 0.000 1.055 38 V CB -0.353 31.476 31.823 0.009 0.000 0.657 38 V HN -0.649 7.547 8.190 0.011 0.000 0.455 39 K N -0.921 119.482 120.400 0.006 0.000 2.103 39 K HA -0.241 4.084 4.320 0.009 0.000 0.204 39 K C 2.779 179.374 176.600 -0.009 0.000 1.052 39 K CA 3.182 59.472 56.287 0.005 0.000 0.945 39 K CB -0.319 32.188 32.500 0.011 0.000 0.722 39 K HN -0.488 7.664 8.250 0.008 0.103 0.443 40 G N -1.173 107.622 108.800 -0.009 0.000 2.448 40 G HA2 -0.165 3.782 3.960 -0.022 0.000 0.218 40 G HA3 -0.165 3.788 3.960 -0.012 0.000 0.218 40 G C 1.030 175.917 174.900 -0.021 0.000 1.135 40 G CA 1.646 46.736 45.100 -0.016 0.000 0.784 40 G HN 0.023 8.225 8.290 -0.003 0.086 0.543 41 L N 0.862 122.076 121.223 -0.015 0.000 2.056 41 L HA -0.172 4.158 4.340 -0.016 0.000 0.207 41 L C 1.010 177.865 176.870 -0.024 0.000 1.078 41 L CA 2.810 57.641 54.840 -0.015 0.000 0.749 41 L CB 0.161 42.216 42.059 -0.007 0.000 0.901 41 L HN -0.136 8.065 8.230 -0.009 0.023 0.433 42 L N -4.361 116.847 121.223 -0.025 0.000 2.341 42 L HA -0.181 4.138 4.340 -0.036 0.000 0.214 42 L C 1.799 178.623 176.870 -0.076 0.000 1.115 42 L CA 2.058 56.874 54.840 -0.039 0.000 0.820 42 L CB -0.398 41.648 42.059 -0.020 0.000 0.944 42 L HN -0.730 7.489 8.230 -0.017 0.000 0.452 43 S N 0.487 116.144 115.700 -0.071 0.000 2.372 43 S HA -0.382 4.126 4.470 -0.136 -0.119 0.227 43 S C 1.985 176.522 174.600 -0.105 0.000 1.044 43 S CA 3.465 61.607 58.200 -0.098 0.000 1.050 43 S CB -0.055 63.105 63.200 -0.066 0.000 0.901 43 S HN 0.077 8.237 8.310 -0.049 0.121 0.447 44 R N -0.971 119.485 120.500 -0.074 0.000 2.189 44 R HA -0.163 4.136 4.340 -0.070 0.000 0.218 44 R C 1.424 177.680 176.300 -0.074 0.000 1.074 44 R CA 1.741 57.801 56.100 -0.066 0.000 0.991 44 R CB -0.276 29.997 30.300 -0.045 0.000 0.883 44 R HN -0.530 7.701 8.270 -0.059 0.004 0.457 45 L N -1.364 119.811 121.223 -0.079 0.000 2.022 45 L HA -0.153 4.153 4.340 -0.057 0.000 0.204 45 L C 1.204 178.006 176.870 -0.113 0.000 1.076 45 L CA 2.510 57.305 54.840 -0.075 0.000 0.749 45 L CB 0.442 42.467 42.059 -0.057 0.000 0.903 45 L HN -0.405 7.600 8.230 -0.077 0.179 0.439 46 L N -4.566 116.549 121.223 -0.180 0.000 2.645 46 L HA -0.194 4.015 4.340 -0.218 0.000 0.235 46 L C -0.569 176.105 176.870 -0.328 0.000 1.150 46 L CA 0.213 54.874 54.840 -0.298 0.000 0.911 46 L CB -0.576 41.165 42.059 -0.530 0.000 1.077 46 L HN -0.145 7.980 8.230 -0.174 0.000 0.438 47 K N -5.680 114.592 120.400 -0.214 0.000 2.975 47 K HA -0.365 3.920 4.320 -0.133 -0.044 0.257 47 K C -1.007 175.456 176.600 -0.229 0.000 1.005 47 K CA 0.976 57.157 56.287 -0.177 0.000 0.738 47 K CB -3.079 29.339 32.500 -0.136 0.000 1.236 47 K HN -0.046 7.884 8.250 -0.167 0.219 0.483 48 V N -1.912 117.824 119.914 -0.298 0.000 2.513 48 V HA 0.374 4.328 4.120 -0.277 0.000 0.299 48 V C -1.905 174.087 176.094 -0.171 0.000 1.035 48 V CA -3.246 58.865 62.300 -0.315 0.000 0.889 48 V CB 2.107 33.585 31.823 -0.574 0.000 0.988 48 V HN -0.560 7.426 8.190 -0.294 0.028 0.440 49 P HA 0.081 4.468 4.420 -0.055 0.000 0.271 49 P C 0.331 177.611 177.300 -0.033 0.000 1.220 49 P CA -0.734 62.332 63.100 -0.056 0.000 0.768 49 P CB 0.558 32.239 31.700 -0.032 0.000 0.848 50 V N 3.869 123.769 119.914 -0.024 0.000 2.613 50 V HA -0.436 3.680 4.120 -0.006 0.000 0.259 50 V C 1.383 177.485 176.094 0.013 0.000 1.099 50 V CA 3.319 65.616 62.300 -0.005 0.000 1.115 50 V CB -0.281 31.540 31.823 -0.004 0.000 0.686 50 V HN 0.516 8.689 8.190 -0.029 0.000 0.481 51 S N -2.377 113.331 115.700 0.013 0.000 2.371 51 S HA -0.217 4.269 4.470 0.026 0.000 0.224 51 S C 0.903 175.530 174.600 0.044 0.000 1.029 51 S CA 2.577 60.792 58.200 0.025 0.000 0.978 51 S CB -0.342 62.869 63.200 0.019 0.000 0.833 51 S HN 0.045 8.298 8.310 0.002 0.058 0.466 52 E N -1.607 118.623 120.200 0.051 0.000 2.476 52 E HA 0.005 4.415 4.350 0.100 0.000 0.191 52 E C -1.270 175.422 176.600 0.154 0.000 1.064 52 E CA -0.273 56.188 56.400 0.101 0.000 0.866 52 E CB 0.619 30.383 29.700 0.106 0.000 0.952 52 E HN -0.325 7.956 8.360 0.028 0.095 0.492 53 L N 0.271 121.555 121.223 0.101 0.000 2.315 53 L HA 0.067 4.536 4.340 0.214 0.000 0.278 53 L C -1.664 175.268 176.870 0.104 0.000 1.088 53 L CA -0.710 54.203 54.840 0.123 0.000 0.899 53 L CB -0.358 41.734 42.059 0.055 0.000 1.277 53 L HN -0.924 7.127 8.230 0.062 0.216 0.431 54 L N 3.454 124.751 121.223 0.122 0.000 2.268 54 L HA 0.235 4.609 4.340 0.056 0.000 0.289 54 L C -1.311 175.595 176.870 0.060 0.000 1.064 54 L CA -1.915 52.969 54.840 0.073 0.000 0.824 54 L CB -1.252 40.843 42.059 0.060 0.000 1.202 54 L HN 0.915 9.249 8.230 0.173 0.000 0.433 55 L N 5.664 126.906 121.223 0.033 0.000 2.305 55 L HA 0.417 4.947 4.340 0.042 -0.165 0.281 55 L C -0.380 176.488 176.870 -0.005 0.000 1.085 55 L CA -1.165 53.686 54.840 0.018 0.000 0.813 55 L CB 0.799 42.856 42.059 -0.004 0.000 1.157 55 L HN 0.219 8.463 8.230 0.023 0.000 0.436 56 S N 2.724 118.436 115.700 0.020 0.000 2.672 56 S HA 0.567 5.247 4.470 0.033 -0.190 0.291 56 S C -1.277 173.368 174.600 0.076 0.000 1.145 56 S CA -1.403 56.816 58.200 0.031 0.000 1.013 56 S CB 2.633 65.833 63.200 -0.000 0.000 1.017 56 S HN 0.410 8.739 8.310 0.031 0.000 0.487 57 Y N 2.978 123.230 120.300 -0.080 0.000 2.387 57 Y HA 0.703 5.415 4.550 -0.035 -0.184 0.330 57 Y C -1.657 174.226 175.900 -0.029 0.000 1.133 57 Y CA -3.206 54.865 58.100 -0.048 0.000 1.152 57 Y CB 2.449 40.880 38.460 -0.049 0.000 1.215 57 Y HN -0.204 8.298 8.280 0.369 0.000 0.466 58 E N 4.395 124.424 120.200 -0.284 0.000 2.081 58 E HA 0.385 4.469 4.350 -0.445 0.000 0.276 58 E C -0.586 175.801 176.600 -0.356 0.000 0.950 58 E CA -2.018 54.172 56.400 -0.351 0.000 0.776 58 E CB 2.219 31.829 29.700 -0.149 0.000 1.094 58 E HN -0.347 8.059 8.360 -0.054 -0.078 0.402 59 S N 7.426 122.828 115.700 -0.498 0.000 2.455 59 S HA 0.180 4.765 4.470 -0.070 -0.157 0.278 59 S C 0.857 175.401 174.600 -0.093 0.000 1.216 59 S CA -0.052 58.016 58.200 -0.221 0.000 1.055 59 S CB 0.573 63.663 63.200 -0.183 0.000 0.939 59 S HN 0.113 8.053 8.310 -0.617 0.000 0.494 60 S N 8.193 123.879 115.700 -0.024 0.000 2.369 60 S HA -0.407 4.047 4.470 -0.026 0.000 0.225 60 S C 0.896 175.485 174.600 -0.018 0.000 1.043 60 S CA 2.861 61.052 58.200 -0.015 0.000 1.074 60 S CB 0.052 63.257 63.200 0.008 0.000 0.962 60 S HN 0.592 8.910 8.310 0.014 0.000 0.433 61 K N -3.211 117.186 120.400 -0.005 0.000 2.107 61 K HA -0.223 4.095 4.320 -0.003 0.000 0.211 61 K C 0.071 176.660 176.600 -0.019 0.000 1.049 61 K CA 1.699 57.982 56.287 -0.006 0.000 0.927 61 K CB -0.141 32.362 32.500 0.005 0.000 0.714 61 K HN -0.226 8.030 8.250 0.009 0.000 0.452 62 M N 1.367 120.946 119.600 -0.035 0.000 2.158 62 M HA 0.381 4.841 4.480 -0.033 0.000 0.326 62 M C -2.838 173.424 176.300 -0.062 0.000 1.014 62 M CA -3.274 51.999 55.300 -0.045 0.000 0.961 62 M CB 1.050 33.620 32.600 -0.049 0.000 1.327 62 M HN -0.613 7.541 8.290 -0.042 0.112 0.393 63 P HA -0.013 4.371 4.420 -0.060 0.000 0.272 63 P C 0.469 177.739 177.300 -0.051 0.000 1.240 63 P CA -0.452 62.618 63.100 -0.050 0.000 0.791 63 P CB 0.964 32.643 31.700 -0.034 0.000 0.978 64 G N -1.000 107.768 108.800 -0.053 0.000 2.249 64 G HA2 -0.408 3.524 3.960 -0.047 0.000 0.273 64 G HA3 -0.408 3.529 3.960 -0.040 0.000 0.273 64 G C -0.995 173.871 174.900 -0.056 0.000 1.036 64 G CA 0.474 45.544 45.100 -0.049 0.000 0.824 64 G HN 0.248 8.506 8.290 -0.053 0.000 0.504 65 R N -1.108 119.345 120.500 -0.078 0.000 2.508 65 R HA 0.206 4.505 4.340 -0.069 0.000 0.283 65 R C -2.192 174.028 176.300 -0.135 0.000 1.120 65 R CA -0.521 55.526 56.100 -0.087 0.000 0.958 65 R CB 2.258 32.511 30.300 -0.077 0.000 1.215 65 R HN -0.345 7.850 8.270 -0.090 0.021 0.427 66 E N 4.456 124.585 120.200 -0.118 0.000 2.202 66 E HA 0.307 4.634 4.350 -0.241 -0.122 0.272 66 E C -0.743 175.788 176.600 -0.114 0.000 0.951 66 E CA -0.965 55.344 56.400 -0.150 0.000 0.813 66 E CB 2.035 31.676 29.700 -0.097 0.000 1.151 66 E HN 0.174 8.483 8.360 -0.084 0.000 0.398 67 I N 3.947 124.437 120.570 -0.133 0.000 2.330 67 I HA 0.117 4.300 4.170 0.022 0.000 0.286 67 I C -1.235 174.915 176.117 0.055 0.000 1.025 67 I CA -1.203 60.106 61.300 0.016 0.000 1.197 67 I CB 1.111 39.211 38.000 0.166 0.000 1.358 67 I HN 0.143 8.204 8.210 -0.250 0.000 0.467 68 E N 7.032 127.257 120.200 0.042 0.000 2.159 68 E HA -0.044 4.311 4.350 0.008 0.000 0.272 68 E C -0.257 176.360 176.600 0.029 0.000 1.138 68 E CA -0.538 55.879 56.400 0.027 0.000 0.915 68 E CB -0.718 29.001 29.700 0.032 0.000 1.028 68 E HN 0.369 8.753 8.360 0.041 0.000 0.423 69 L N 6.777 127.954 121.223 -0.077 0.000 2.515 69 L HA -0.121 4.130 4.340 -0.148 0.000 0.281 69 L C 0.368 177.255 176.870 0.028 0.000 1.131 69 L CA 0.268 55.003 54.840 -0.176 0.000 0.905 69 L CB -1.559 40.214 42.059 -0.476 0.000 1.246 69 L HN 0.288 8.467 8.230 -0.085 0.000 0.463 70 E N 4.229 124.517 120.200 0.147 0.000 2.250 70 E HA -0.200 4.201 4.350 0.085 0.000 0.192 70 E C 0.668 177.352 176.600 0.140 0.000 0.986 70 E CA 0.862 57.337 56.400 0.126 0.000 0.849 70 E CB 0.209 29.983 29.700 0.125 0.000 0.797 70 E HN 0.177 8.676 8.360 0.232 0.000 0.482 71 N N 1.581 120.423 118.700 0.236 0.000 2.422 71 N HA 0.056 4.860 4.740 0.107 0.000 0.264 71 N C -0.798 174.811 175.510 0.165 0.000 1.063 71 N CA 0.571 53.731 53.050 0.183 0.000 0.959 71 N CB 0.720 39.316 38.487 0.182 0.000 1.087 71 N HN -0.649 7.955 8.380 0.373 0.000 0.483 72 D N 3.291 123.740 120.400 0.081 0.000 2.323 72 D HA -0.004 4.681 4.640 0.075 0.000 0.218 72 D C 1.119 177.441 176.300 0.037 0.000 0.973 72 D CA 1.715 55.751 54.000 0.060 0.000 0.890 72 D CB 0.361 41.181 40.800 0.035 0.000 1.011 72 D HN 0.424 8.828 8.370 0.057 0.000 0.499 73 L N -2.096 119.129 121.223 0.003 0.000 2.549 73 L HA -0.183 4.145 4.340 -0.019 0.000 0.229 73 L C -0.603 176.228 176.870 -0.066 0.000 1.158 73 L CA 1.794 56.615 54.840 -0.032 0.000 0.842 73 L CB -0.360 41.668 42.059 -0.052 0.000 0.952 73 L HN -0.218 8.014 8.230 0.004 0.000 0.452 74 Q N -2.290 117.478 119.800 -0.053 0.000 2.241 74 Q HA 0.413 4.612 4.340 -0.235 0.000 0.254 74 Q C -1.765 174.286 176.000 0.085 0.000 0.917 74 Q CA -3.329 52.403 55.803 -0.119 0.000 0.919 74 Q CB 0.317 28.867 28.738 -0.314 0.000 1.237 74 Q HN -0.458 7.730 8.270 0.011 0.089 0.434 75 P HA 0.194 4.855 4.420 0.084 -0.190 0.275 75 P C -0.351 177.081 177.300 0.220 0.000 1.270 75 P CA -0.671 62.499 63.100 0.116 0.000 0.791 75 P CB 1.256 32.999 31.700 0.073 0.000 1.089 76 L N -3.521 117.782 121.223 0.134 0.000 2.179 76 L HA -0.127 4.298 4.340 0.141 0.000 0.208 76 L C 2.278 179.197 176.870 0.081 0.000 1.096 76 L CA 1.839 56.740 54.840 0.102 0.000 0.779 76 L CB -0.960 41.112 42.059 0.022 0.000 0.922 76 L HN -0.265 8.017 8.230 0.086 0.000 0.443 77 Q N -1.675 118.171 119.800 0.076 0.000 2.291 77 Q HA -0.235 4.109 4.340 0.007 0.000 0.205 77 Q C 2.621 178.651 176.000 0.050 0.000 0.970 77 Q CA 2.331 58.160 55.803 0.044 0.000 0.876 77 Q CB -0.583 28.181 28.738 0.043 0.000 0.935 77 Q HN -0.642 7.676 8.270 0.080 0.000 0.455 78 F N 1.263 121.176 119.950 -0.061 0.000 2.293 78 F HA -0.207 4.234 4.527 -0.144 0.000 0.300 78 F C -0.204 175.421 175.800 -0.290 0.000 1.086 78 F CA 1.663 59.557 58.000 -0.177 0.000 1.375 78 F CB 0.168 39.025 39.000 -0.238 0.000 1.045 78 F HN -0.645 7.650 8.300 0.249 0.154 0.516 79 Y N -2.474 117.647 120.300 -0.299 0.000 2.583 79 Y HA 0.030 4.258 4.550 -0.535 0.000 0.294 79 Y C -0.684 174.977 175.900 -0.399 0.000 1.170 79 Y CA -0.590 57.239 58.100 -0.452 0.000 1.265 79 Y CB -0.923 37.235 38.460 -0.503 0.000 1.119 79 Y HN -0.657 7.543 8.280 0.097 0.139 0.522 80 S N -1.486 114.120 115.700 -0.158 0.000 3.581 80 S HA -0.433 4.006 4.470 -0.052 0.000 0.354 80 S C -1.078 173.494 174.600 -0.047 0.000 1.059 80 S CA 1.258 59.421 58.200 -0.061 0.000 1.060 80 S CB -1.388 61.816 63.200 0.007 0.000 0.908 80 S HN -0.458 7.560 8.310 -0.185 0.180 0.475 81 V N 0.952 120.778 119.914 -0.147 0.000 2.408 81 V HA -0.128 3.959 4.120 -0.055 0.000 0.267 81 V C -0.949 175.135 176.094 -0.017 0.000 1.047 81 V CA 0.214 62.435 62.300 -0.131 0.000 0.937 81 V CB 0.427 32.100 31.823 -0.251 0.000 0.999 81 V HN -0.774 7.315 8.190 -0.144 0.014 0.472 82 E N 5.708 125.929 120.200 0.035 0.000 2.312 82 E HA 0.311 4.673 4.350 0.020 0.000 0.267 82 E C -1.444 175.181 176.600 0.041 0.000 0.894 82 E CA -2.075 54.345 56.400 0.033 0.000 0.773 82 E CB 4.074 33.794 29.700 0.034 0.000 1.241 82 E HN 0.300 8.706 8.360 0.076 0.000 0.432 83 N N 0.964 119.683 118.700 0.030 0.000 2.167 83 N HA -0.505 4.253 4.740 0.030 0.000 0.258 83 N C 0.649 176.180 175.510 0.035 0.000 1.241 83 N CA 1.388 54.456 53.050 0.030 0.000 0.829 83 N CB -0.391 38.110 38.487 0.022 0.000 1.072 83 N HN 0.521 8.916 8.380 0.024 0.000 0.466 84 G N 1.612 110.433 108.800 0.035 0.000 2.308 84 G HA2 -0.584 3.393 3.960 0.028 0.000 0.221 84 G HA3 -0.584 3.395 3.960 0.032 0.000 0.221 84 G C -0.465 174.462 174.900 0.044 0.000 1.032 84 G CA -0.152 44.968 45.100 0.034 0.000 0.623 84 G HN 0.387 8.696 8.290 0.033 0.000 0.506 85 D N 1.863 122.302 120.400 0.065 0.000 2.325 85 D HA -0.129 4.559 4.640 0.080 0.000 0.237 85 D C -1.119 175.224 176.300 0.073 0.000 1.328 85 D CA 1.983 56.038 54.000 0.093 0.000 0.918 85 D CB 1.473 42.376 40.800 0.172 0.000 1.156 85 D HN -0.435 7.884 8.370 0.066 0.091 0.485 86 C N -1.832 117.514 119.300 0.078 0.000 2.396 86 C HA 0.179 4.667 4.460 0.047 0.000 0.321 86 C C -1.105 173.927 174.990 0.071 0.000 1.233 86 C CA -0.581 58.468 59.018 0.053 0.000 1.440 86 C CB 2.397 30.150 27.740 0.021 0.000 2.110 86 C HN 0.187 8.474 8.230 0.095 0.000 0.473 87 L N 4.540 125.799 121.223 0.061 0.000 2.292 87 L HA 0.138 4.531 4.340 0.087 0.000 0.284 87 L C -1.684 175.214 176.870 0.048 0.000 1.065 87 L CA -0.537 54.342 54.840 0.064 0.000 0.806 87 L CB 0.730 42.821 42.059 0.054 0.000 1.175 87 L HN 0.909 9.062 8.230 0.050 0.107 0.431 88 L N 3.097 124.347 121.223 0.046 0.000 2.343 88 L HA 0.535 5.094 4.340 0.031 -0.201 0.278 88 L C -0.916 175.984 176.870 0.050 0.000 0.996 88 L CA -1.343 53.517 54.840 0.032 0.000 0.831 88 L CB 2.103 44.165 42.059 0.005 0.000 1.232 88 L HN -0.029 8.235 8.230 0.056 0.000 0.413 89 V N 5.190 125.151 119.914 0.079 0.000 2.348 89 V HA 0.087 4.285 4.120 0.130 0.000 0.270 89 V C -1.462 174.722 176.094 0.150 0.000 1.037 89 V CA 0.270 62.660 62.300 0.149 0.000 0.872 89 V CB 0.441 32.396 31.823 0.221 0.000 1.002 89 V HN -0.095 8.140 8.190 0.075 0.000 0.464 90 R N 8.401 128.972 120.500 0.119 0.000 2.670 90 R HA 0.366 4.579 4.340 -0.212 0.000 0.289 90 R C -2.482 173.912 176.300 0.157 0.000 0.965 90 R CA -1.632 54.461 56.100 -0.011 0.000 0.899 90 R CB 4.310 34.570 30.300 -0.066 0.000 1.173 90 R HN 0.228 8.570 8.270 0.121 0.000 0.456 91 W N 3.063 124.363 121.300 -0.001 0.000 3.256 91 W HA 0.729 5.525 4.660 0.000 -0.136 0.324 91 W C -2.173 174.346 176.519 0.000 0.000 1.196 91 W CA -2.020 55.325 57.345 -0.000 0.000 1.206 91 W CB 2.281 31.741 29.460 -0.000 0.000 1.385 91 W HN -0.296 7.541 8.180 -0.571 0.000 0.522 92 S N 1.677 117.490 115.700 0.189 0.000 2.549 92 S HA 0.248 4.722 4.470 0.007 0.000 0.297 92 S C -0.122 174.587 174.600 0.182 0.000 1.115 92 S CA -1.967 56.294 58.200 0.100 0.000 1.059 92 S CB 1.713 64.942 63.200 0.048 0.000 1.046 92 S HN -0.011 8.433 8.310 0.223 0.000 0.506 93 G N 3.021 111.903 108.800 0.136 0.000 2.724 93 G HA2 0.265 4.319 3.960 0.157 0.000 0.217 93 G HA3 0.265 4.300 3.960 0.125 0.000 0.217 93 G C -2.036 172.909 174.900 0.075 0.000 1.251 93 G CA 0.103 45.280 45.100 0.129 0.000 0.867 93 G HN 0.273 8.613 8.290 0.083 0.000 0.590 94 P HA 0.039 4.480 4.420 0.034 0.000 0.269 94 P C -0.841 176.477 177.300 0.030 0.000 1.263 94 P CA -0.127 62.994 63.100 0.035 0.000 0.813 94 P CB -0.566 31.149 31.700 0.025 0.000 0.868 95 S N 3.274 118.992 115.700 0.030 0.000 2.572 95 S HA -0.087 4.402 4.470 0.030 0.000 0.267 95 S C -0.019 174.592 174.600 0.019 0.000 1.361 95 S CA 0.541 58.757 58.200 0.027 0.000 1.009 95 S CB 0.512 63.727 63.200 0.025 0.000 0.888 95 S HN -0.058 8.270 8.310 0.032 0.000 0.553 96 S N 0.285 115.995 115.700 0.017 0.000 2.626 96 S HA 0.504 4.981 4.470 0.012 0.000 0.275 96 S C -1.274 173.333 174.600 0.012 0.000 1.175 96 S CA -0.911 57.297 58.200 0.013 0.000 0.982 96 S CB 2.368 65.574 63.200 0.010 0.000 1.093 96 S HN 0.539 8.861 8.310 0.019 0.000 0.472 97 G N 0.000 108.807 108.800 0.011 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 97 G CA 0.000 45.106 45.100 0.011 0.000 0.502 97 G HN 0.000 8.296 8.290 0.011 0.000 0.925