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 1q60_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLKQ KVENLFNEKC GEALGLKQAV KVPFALFESF PEDFYVEGLP DATA SEQUENCE EGVPFRRPST FGIPRLEKIL RNKAKIKFII KKPEMFETAI KESSGPSSG 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 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.947 117.647 115.700 0.001 0.000 2.609 2 S HA 0.501 4.972 4.470 0.002 0.000 0.250 2 S C -0.585 174.016 174.600 0.001 0.000 1.112 2 S CA -0.356 57.845 58.200 0.001 0.000 1.102 2 S CB 1.243 64.443 63.200 0.000 0.000 1.124 2 S HN 0.448 8.759 8.310 0.001 0.000 0.460 3 S N 4.643 120.344 115.700 0.002 0.000 5.433 3 S HA 0.082 4.552 4.470 -0.000 0.000 0.146 3 S C 0.399 175.002 174.600 0.005 0.000 1.105 3 S CA 0.629 58.831 58.200 0.002 0.000 1.385 3 S CB 0.808 64.009 63.200 0.002 0.000 1.966 3 S HN 0.571 8.883 8.310 0.004 0.000 0.575 4 G N 0.764 109.569 108.800 0.008 0.000 2.295 4 G HA2 -0.060 3.908 3.960 0.014 0.000 0.195 4 G HA3 -0.060 3.909 3.960 0.015 0.000 0.195 4 G C -1.115 173.794 174.900 0.015 0.000 1.269 4 G CA -0.656 44.452 45.100 0.013 0.000 1.170 4 G HN -0.217 8.078 8.290 0.007 0.000 0.511 5 S N 0.970 116.684 115.700 0.022 0.000 2.658 5 S HA -0.079 4.403 4.470 0.021 0.000 0.249 5 S C -0.324 174.288 174.600 0.019 0.000 1.363 5 S CA -0.034 58.180 58.200 0.024 0.000 0.964 5 S CB 1.086 64.308 63.200 0.038 0.000 0.973 5 S HN 0.110 8.437 8.310 0.028 0.000 0.588 6 S N -0.519 115.193 115.700 0.019 0.000 5.323 6 S HA -0.032 4.447 4.470 0.014 0.000 0.152 6 S C 1.750 176.359 174.600 0.015 0.000 1.116 6 S CA 1.276 59.484 58.200 0.014 0.000 1.363 6 S CB 0.271 63.476 63.200 0.010 0.000 1.891 6 S HN 0.148 8.471 8.310 0.021 0.000 0.543 7 G N 3.992 112.799 108.800 0.012 0.000 2.434 7 G HA2 -0.126 3.838 3.960 0.008 0.000 0.214 7 G HA3 -0.126 3.837 3.960 0.006 0.000 0.214 7 G C 1.078 175.984 174.900 0.009 0.000 1.202 7 G CA 1.630 46.735 45.100 0.009 0.000 0.788 7 G HN 0.357 8.653 8.290 0.011 0.000 0.539 8 L N 1.615 122.846 121.223 0.013 0.000 1.991 8 L HA -0.554 3.787 4.340 0.000 0.000 0.221 8 L C 1.767 178.651 176.870 0.023 0.000 1.079 8 L CA 2.976 57.825 54.840 0.014 0.000 0.778 8 L CB -0.525 41.549 42.059 0.025 0.000 0.893 8 L HN 0.022 8.260 8.230 0.014 0.000 0.437 9 K N -1.951 118.474 120.400 0.042 0.000 2.052 9 K HA -0.509 3.868 4.320 0.095 0.000 0.215 9 K C 2.677 179.301 176.600 0.040 0.000 1.053 9 K CA 3.667 59.989 56.287 0.058 0.000 0.934 9 K CB -0.720 31.808 32.500 0.048 0.000 0.717 9 K HN -0.111 8.163 8.250 0.041 0.000 0.450 10 Q N -1.632 118.182 119.800 0.024 0.000 2.050 10 Q HA -0.285 4.073 4.340 0.030 0.000 0.202 10 Q C 2.281 178.279 176.000 -0.003 0.000 0.980 10 Q CA 3.311 59.124 55.803 0.017 0.000 0.840 10 Q CB -0.263 28.483 28.738 0.013 0.000 0.898 10 Q HN -0.625 7.587 8.270 0.021 0.070 0.424 11 K N 0.225 120.615 120.400 -0.016 0.000 2.001 11 K HA -0.367 3.933 4.320 -0.034 0.000 0.214 11 K C 2.490 179.031 176.600 -0.098 0.000 1.050 11 K CA 3.662 59.924 56.287 -0.042 0.000 0.934 11 K CB -0.169 32.310 32.500 -0.034 0.000 0.718 11 K HN 0.436 8.494 8.250 -0.007 0.188 0.443 12 V N -1.435 118.402 119.914 -0.128 0.000 2.453 12 V HA -0.494 3.382 4.120 -0.407 0.000 0.252 12 V C 1.735 177.576 176.094 -0.420 0.000 1.068 12 V CA 3.460 65.561 62.300 -0.333 0.000 1.070 12 V CB -1.526 30.172 31.823 -0.209 0.000 0.664 12 V HN 0.640 8.676 8.190 -0.068 0.113 0.461 13 E N 0.503 120.648 120.200 -0.091 0.000 2.005 13 E HA -0.462 4.031 4.350 0.239 0.000 0.198 13 E C 2.672 179.304 176.600 0.053 0.000 1.010 13 E CA 3.599 60.043 56.400 0.073 0.000 0.825 13 E CB -0.475 29.279 29.700 0.089 0.000 0.769 13 E HN -0.198 8.004 8.360 -0.037 0.136 0.456 14 N N -0.257 118.446 118.700 0.005 0.000 2.094 14 N HA -0.333 4.432 4.740 0.041 0.000 0.191 14 N C 2.397 177.897 175.510 -0.016 0.000 1.023 14 N CA 3.180 56.235 53.050 0.008 0.000 0.857 14 N CB 0.164 38.645 38.487 -0.009 0.000 1.013 14 N HN -0.418 7.958 8.380 -0.007 0.000 0.426 15 L N 0.810 121.971 121.223 -0.104 0.000 1.951 15 L HA -0.427 3.869 4.340 -0.073 0.000 0.222 15 L C 1.391 178.263 176.870 0.004 0.000 1.078 15 L CA 3.639 58.401 54.840 -0.130 0.000 0.778 15 L CB -0.669 41.215 42.059 -0.292 0.000 0.893 15 L HN -0.071 8.003 8.230 -0.147 0.067 0.436 16 F N -2.360 117.697 119.950 0.179 0.000 2.043 16 F HA -0.518 4.266 4.527 0.429 0.000 0.297 16 F C 2.201 178.019 175.800 0.030 0.000 1.121 16 F CA 3.144 61.306 58.000 0.269 0.000 1.199 16 F CB -1.773 37.442 39.000 0.358 0.000 0.968 16 F HN -0.157 7.893 8.300 -0.416 0.000 0.478 17 N N -0.532 118.324 118.700 0.261 0.000 2.049 17 N HA -0.390 4.574 4.740 0.147 -0.136 0.198 17 N C 3.076 178.587 175.510 0.001 0.000 1.030 17 N CA 3.488 56.612 53.050 0.123 0.000 0.870 17 N CB -0.231 38.322 38.487 0.110 0.000 1.045 17 N HN -0.154 8.416 8.380 0.316 0.000 0.434 18 E N 0.738 120.926 120.200 -0.021 0.000 2.012 18 E HA -0.436 3.885 4.350 -0.048 0.000 0.197 18 E C 2.026 178.514 176.600 -0.186 0.000 1.007 18 E CA 3.289 59.646 56.400 -0.072 0.000 0.816 18 E CB -0.045 29.624 29.700 -0.051 0.000 0.762 18 E HN 0.573 8.814 8.360 0.010 0.125 0.451 19 K N -1.270 118.955 120.400 -0.292 0.000 2.077 19 K HA -0.375 3.737 4.320 -0.348 0.000 0.213 19 K C 2.417 178.507 176.600 -0.851 0.000 1.051 19 K CA 2.794 58.714 56.287 -0.611 0.000 0.929 19 K CB -0.894 31.121 32.500 -0.808 0.000 0.715 19 K HN 0.294 8.436 8.250 -0.179 0.000 0.451 20 C N -0.929 117.866 119.300 -0.842 0.000 2.359 20 C HA -0.432 3.764 4.460 -0.439 0.000 0.279 20 C C 2.145 177.033 174.990 -0.171 0.000 1.191 20 C CA 5.503 64.296 59.018 -0.375 0.000 1.764 20 C CB -0.944 26.817 27.740 0.034 0.000 2.026 20 C HN 0.560 8.210 8.230 -0.680 0.172 0.442 21 G N -2.194 106.552 108.800 -0.091 0.000 2.513 21 G HA2 -0.405 3.558 3.960 0.005 0.000 0.219 21 G HA3 -0.405 3.765 3.960 -0.032 -0.229 0.219 21 G C 1.517 176.367 174.900 -0.083 0.000 1.160 21 G CA 2.122 47.195 45.100 -0.045 0.000 0.767 21 G HN -0.162 8.081 8.290 -0.077 0.000 0.571 22 E N 3.049 123.174 120.200 -0.126 0.000 2.153 22 E HA -0.290 4.214 4.350 -0.073 -0.198 0.194 22 E C 2.287 178.822 176.600 -0.110 0.000 0.988 22 E CA 2.816 59.152 56.400 -0.107 0.000 0.811 22 E CB 0.045 29.679 29.700 -0.110 0.000 0.746 22 E HN 0.219 8.316 8.360 -0.161 0.167 0.466 23 A N -0.557 122.168 122.820 -0.158 0.000 1.902 23 A HA -0.202 4.075 4.320 -0.072 0.000 0.217 23 A C 1.674 179.175 177.584 -0.139 0.000 1.181 23 A CA 2.734 54.696 52.037 -0.124 0.000 0.623 23 A CB -0.406 18.530 19.000 -0.106 0.000 0.818 23 A HN 0.271 8.035 8.150 -0.232 0.246 0.443 24 L N -5.006 116.126 121.223 -0.152 0.000 2.395 24 L HA -0.115 4.128 4.340 -0.161 0.000 0.218 24 L C 0.992 177.820 176.870 -0.071 0.000 1.130 24 L CA 0.524 55.288 54.840 -0.126 0.000 0.826 24 L CB -0.564 41.442 42.059 -0.088 0.000 0.941 24 L HN -0.450 7.608 8.230 -0.142 0.087 0.451 25 G N -2.661 106.101 108.800 -0.063 0.000 2.141 25 G HA2 -0.391 3.615 3.960 -0.043 0.000 0.195 25 G HA3 -0.391 3.546 3.960 -0.038 0.000 0.195 25 G C -1.052 173.830 174.900 -0.031 0.000 1.012 25 G CA -0.146 44.928 45.100 -0.043 0.000 0.696 25 G HN -0.503 7.619 8.290 -0.076 0.123 0.508 26 L N -1.641 119.562 121.223 -0.033 0.000 2.400 26 L HA 0.326 4.658 4.340 -0.014 0.000 0.264 26 L C 0.014 176.870 176.870 -0.023 0.000 1.061 26 L CA -1.238 53.590 54.840 -0.020 0.000 0.799 26 L CB 0.971 43.024 42.059 -0.009 0.000 1.240 26 L HN 0.076 8.158 8.230 -0.044 0.121 0.461 27 K N -2.179 118.212 120.400 -0.015 0.000 2.414 27 K HA 0.088 4.396 4.320 -0.021 0.000 0.204 27 K C -0.814 175.779 176.600 -0.013 0.000 1.026 27 K CA 0.370 56.648 56.287 -0.015 0.000 1.108 27 K CB 0.071 32.565 32.500 -0.011 0.000 0.855 27 K HN 0.336 8.581 8.250 -0.010 0.000 0.517 28 Q N -3.210 116.583 119.800 -0.011 0.000 2.873 28 Q HA 0.232 4.569 4.340 -0.006 0.000 0.297 28 Q C -2.237 173.759 176.000 -0.008 0.000 1.064 28 Q CA -2.256 53.544 55.803 -0.005 0.000 0.816 28 Q CB 2.645 31.385 28.738 0.003 0.000 1.481 28 Q HN -0.629 7.571 8.270 -0.011 0.064 0.488 29 A N -1.176 121.646 122.820 0.003 0.000 2.303 29 A HA 0.091 4.508 4.320 -0.008 -0.102 0.317 29 A C -1.081 176.521 177.584 0.030 0.000 1.149 29 A CA -0.955 51.087 52.037 0.009 0.000 0.822 29 A CB 1.146 20.156 19.000 0.017 0.000 1.131 29 A HN 0.211 8.365 8.150 0.007 0.000 0.493 30 V N 1.508 121.449 119.914 0.046 0.000 2.569 30 V HA 0.034 4.192 4.120 0.063 0.000 0.301 30 V C -0.726 175.428 176.094 0.100 0.000 1.044 30 V CA -1.434 60.912 62.300 0.076 0.000 0.874 30 V CB 3.440 35.325 31.823 0.104 0.000 1.002 30 V HN 0.264 8.355 8.190 0.036 0.121 0.424 31 K N 7.189 127.642 120.400 0.089 0.000 2.476 31 K HA -0.271 4.126 4.320 0.128 0.000 0.273 31 K C -0.904 175.766 176.600 0.117 0.000 1.056 31 K CA 0.704 57.054 56.287 0.106 0.000 1.150 31 K CB 0.209 32.758 32.500 0.083 0.000 0.838 31 K HN 0.413 8.706 8.250 0.071 0.000 0.486 32 V N 6.661 126.654 119.914 0.133 0.000 2.434 32 V HA -0.120 4.103 4.120 0.173 0.000 0.281 32 V C -0.153 175.956 176.094 0.025 0.000 1.005 32 V CA -1.021 61.295 62.300 0.027 0.000 1.089 32 V CB -0.811 30.826 31.823 -0.311 0.000 0.978 32 V HN 0.230 8.525 8.190 0.175 0.000 0.474 33 P HA 0.168 4.612 4.420 0.040 0.000 0.232 33 P C -0.170 177.298 177.300 0.280 0.000 1.738 33 P CA -0.714 62.397 63.100 0.019 0.000 0.948 33 P CB -2.022 29.430 31.700 -0.413 0.000 1.943 34 F N 1.030 121.127 119.950 0.244 0.000 2.135 34 F HA -0.628 4.094 4.527 0.325 0.000 0.300 34 F C 2.037 177.998 175.800 0.268 0.000 1.074 34 F CA 4.606 62.747 58.000 0.234 0.000 1.262 34 F CB -0.952 38.024 39.000 -0.041 0.000 1.013 34 F HN 0.321 8.683 8.300 0.244 0.084 0.489 35 A N -1.210 121.785 122.820 0.292 0.000 1.892 35 A HA -0.427 3.967 4.320 0.123 0.000 0.218 35 A C 1.524 179.165 177.584 0.095 0.000 1.188 35 A CA 2.882 54.999 52.037 0.134 0.000 0.631 35 A CB -0.983 18.046 19.000 0.048 0.000 0.822 35 A HN 0.007 8.303 8.150 0.259 0.010 0.447 36 L N -3.005 118.226 121.223 0.013 0.000 2.081 36 L HA -0.418 3.964 4.340 0.070 0.000 0.212 36 L C 2.474 179.357 176.870 0.021 0.000 1.080 36 L CA 2.854 57.609 54.840 -0.142 0.000 0.754 36 L CB -0.342 41.257 42.059 -0.768 0.000 0.893 36 L HN 0.396 8.519 8.230 -0.021 0.094 0.433 37 F N -3.642 116.413 119.950 0.175 0.000 2.512 37 F HA -0.123 4.814 4.527 0.460 -0.135 0.296 37 F C 1.909 177.849 175.800 0.233 0.000 1.110 37 F CA 2.233 60.419 58.000 0.310 0.000 1.446 37 F CB -0.324 38.870 39.000 0.324 0.000 1.092 37 F HN -0.708 7.801 8.300 0.550 0.121 0.554 38 E N -1.308 119.080 120.200 0.314 0.000 2.122 38 E HA -0.130 4.336 4.350 0.192 0.000 0.190 38 E C 1.690 178.308 176.600 0.029 0.000 0.977 38 E CA 2.272 58.770 56.400 0.164 0.000 0.820 38 E CB 0.049 29.819 29.700 0.116 0.000 0.770 38 E HN 0.022 8.304 8.360 0.305 0.261 0.462 39 S N -0.719 114.927 115.700 -0.090 0.000 2.404 39 S HA -0.077 4.217 4.470 -0.293 0.000 0.223 39 S C -0.064 174.225 174.600 -0.518 0.000 1.040 39 S CA 2.572 60.521 58.200 -0.418 0.000 0.957 39 S CB 1.289 64.054 63.200 -0.724 0.000 0.826 39 S HN 0.553 8.722 8.310 -0.037 0.119 0.491 40 F N -0.683 119.371 119.950 0.174 0.000 2.449 40 F HA 0.416 5.030 4.527 0.144 0.000 0.329 40 F C -2.476 173.482 175.800 0.262 0.000 1.245 40 F CA -3.066 55.061 58.000 0.212 0.000 1.193 40 F CB -0.291 38.900 39.000 0.318 0.000 1.425 40 F HN -0.127 8.126 8.300 0.128 0.124 0.544 41 P HA 0.059 4.925 4.420 0.420 -0.194 0.225 41 P C 0.171 177.642 177.300 0.284 0.000 1.156 41 P CA 0.621 63.915 63.100 0.323 0.000 0.787 41 P CB 0.417 32.257 31.700 0.232 0.000 0.802 42 E N -1.105 119.223 120.200 0.212 0.000 2.351 42 E HA -0.009 4.423 4.350 0.137 0.000 0.236 42 E C -0.983 175.666 176.600 0.082 0.000 1.341 42 E CA 0.493 56.978 56.400 0.141 0.000 1.579 42 E CB -1.702 28.057 29.700 0.098 0.000 1.393 42 E HN 0.416 8.884 8.360 0.224 0.026 0.438 43 D N -3.296 117.136 120.400 0.054 0.000 1.769 43 D HA 0.031 4.540 4.640 -0.218 0.000 0.521 43 D C -1.572 174.369 176.300 -0.599 0.000 0.976 43 D CA 1.646 55.436 54.000 -0.350 0.000 1.053 43 D CB 2.681 43.049 40.800 -0.720 0.000 1.746 43 D HN -0.650 7.743 8.370 0.204 0.100 0.532 44 F N -0.462 119.487 119.950 -0.002 0.000 2.482 44 F HA 0.797 5.277 4.527 -0.385 -0.184 0.331 44 F C -1.588 174.379 175.800 0.280 0.000 1.115 44 F CA -1.375 56.495 58.000 -0.217 0.000 0.955 44 F CB 2.536 41.051 39.000 -0.809 0.000 1.136 44 F HN -0.560 7.821 8.300 0.134 0.000 0.452 45 Y N -2.947 117.631 120.300 0.462 0.000 2.638 45 Y HA 0.118 4.844 4.550 0.294 0.000 0.334 45 Y C -2.864 172.872 175.900 -0.274 0.000 1.182 45 Y CA -1.119 57.087 58.100 0.178 0.000 1.102 45 Y CB 1.423 39.937 38.460 0.091 0.000 1.343 45 Y HN 0.088 8.249 8.280 -0.198 0.000 0.463 46 V N 2.681 122.240 119.914 -0.591 0.000 2.481 46 V HA 0.493 4.235 4.120 -0.844 -0.128 0.286 46 V C -0.530 175.398 176.094 -0.277 0.000 1.042 46 V CA -1.087 60.667 62.300 -0.910 0.000 0.928 46 V CB 1.347 31.942 31.823 -2.047 0.000 0.986 46 V HN 0.148 7.943 8.190 -0.658 0.000 0.462 47 E N 4.016 124.139 120.200 -0.129 0.000 2.316 47 E HA 0.285 4.633 4.350 -0.004 0.000 0.258 47 E C 0.232 176.836 176.600 0.007 0.000 0.952 47 E CA -1.750 54.649 56.400 -0.001 0.000 0.818 47 E CB 3.324 33.071 29.700 0.078 0.000 1.260 47 E HN 0.883 9.023 8.360 -0.153 0.128 0.416 48 G N -1.233 107.583 108.800 0.026 0.000 2.268 48 G HA2 -0.408 3.572 3.960 0.034 0.000 0.240 48 G HA3 -0.408 3.670 3.960 0.052 -0.087 0.240 48 G C -0.946 173.980 174.900 0.044 0.000 1.010 48 G CA 0.783 45.906 45.100 0.039 0.000 0.618 48 G HN 0.407 8.710 8.290 0.022 0.000 0.516 49 L N 0.407 121.659 121.223 0.048 0.000 2.558 49 L HA -0.202 4.192 4.340 0.090 0.000 0.301 49 L C -1.142 175.750 176.870 0.036 0.000 1.267 49 L CA -0.365 54.514 54.840 0.064 0.000 0.854 49 L CB -0.365 41.744 42.059 0.084 0.000 1.103 49 L HN -0.128 8.020 8.230 0.030 0.100 0.522 50 P HA 0.092 4.516 4.420 0.007 0.000 0.276 50 P C -1.108 176.192 177.300 -0.001 0.000 1.261 50 P CA -1.304 61.797 63.100 0.002 0.000 0.800 50 P CB 0.781 32.471 31.700 -0.016 0.000 1.066 51 E N -0.371 119.828 120.200 -0.003 0.000 2.415 51 E HA -0.249 4.105 4.350 0.006 0.000 0.262 51 E C 1.218 177.817 176.600 -0.002 0.000 1.038 51 E CA 1.238 57.638 56.400 0.001 0.000 0.921 51 E CB -0.102 29.599 29.700 0.001 0.000 0.950 51 E HN 0.116 8.474 8.360 -0.003 0.000 0.438 52 G N 3.359 112.164 108.800 0.009 0.000 2.269 52 G HA2 -0.237 3.741 3.960 0.029 0.000 0.277 52 G HA3 -0.237 3.731 3.960 0.013 0.000 0.277 52 G C -1.252 173.655 174.900 0.012 0.000 1.008 52 G CA 0.716 45.826 45.100 0.017 0.000 0.774 52 G HN 0.272 8.570 8.290 0.013 0.000 0.511 53 V N 0.210 120.126 119.914 0.002 0.000 2.380 53 V HA 0.254 4.337 4.120 -0.062 0.000 0.272 53 V C -2.399 173.728 176.094 0.055 0.000 1.011 53 V CA -2.935 59.340 62.300 -0.041 0.000 0.826 53 V CB 2.157 33.904 31.823 -0.127 0.000 1.040 53 V HN -0.735 7.426 8.190 0.011 0.036 0.441 54 P HA 0.081 4.602 4.420 0.168 0.000 0.279 54 P C -0.334 177.161 177.300 0.325 0.000 1.282 54 P CA -1.447 61.780 63.100 0.213 0.000 0.788 54 P CB 1.004 32.823 31.700 0.197 0.000 1.139 55 F N 1.291 121.292 119.950 0.085 0.000 2.913 55 F HA 0.050 4.575 4.527 -0.003 0.000 0.293 55 F C -1.197 174.632 175.800 0.048 0.000 1.223 55 F CA -1.879 56.113 58.000 -0.014 0.000 1.393 55 F CB -0.808 38.081 39.000 -0.185 0.000 1.102 55 F HN 0.215 8.710 8.300 0.326 0.000 0.524 56 R N 0.360 120.892 120.500 0.052 0.000 2.571 56 R HA -0.003 4.182 4.340 -0.257 0.000 0.259 56 R C -0.057 175.961 176.300 -0.471 0.000 1.226 56 R CA -0.722 55.235 56.100 -0.238 0.000 1.157 56 R CB 0.755 30.895 30.300 -0.268 0.000 1.220 56 R HN -0.849 7.564 8.270 0.391 0.092 0.605 57 R N -0.385 119.706 120.500 -0.681 0.000 2.543 57 R HA 0.106 4.076 4.340 -0.616 0.000 0.277 57 R C -0.920 175.075 176.300 -0.509 0.000 1.074 57 R CA -0.523 55.200 56.100 -0.627 0.000 1.076 57 R CB -0.489 29.430 30.300 -0.634 0.000 0.993 57 R HN 0.305 8.185 8.270 -0.651 0.000 0.459 58 P HA 0.046 4.683 4.420 0.362 0.000 0.233 58 P C -0.336 176.964 177.300 0.000 0.000 1.167 58 P CA 1.388 64.602 63.100 0.189 0.000 0.770 58 P CB 0.178 32.107 31.700 0.382 0.000 0.837 59 S N -2.061 113.566 115.700 -0.122 0.000 2.994 59 S HA 0.079 4.523 4.470 -0.043 0.000 0.247 59 S C -0.328 174.171 174.600 -0.167 0.000 1.323 59 S CA 0.542 58.677 58.200 -0.108 0.000 1.246 59 S CB -1.133 62.004 63.200 -0.104 0.000 0.994 59 S HN -0.094 8.059 8.310 -0.179 0.049 0.484 60 T N 0.600 115.032 114.554 -0.203 0.000 3.607 60 T HA 0.013 4.289 4.350 -0.124 0.000 0.295 60 T C -0.184 174.463 174.700 -0.088 0.000 0.884 60 T CA 1.076 63.052 62.100 -0.207 0.000 1.041 60 T CB 0.888 69.549 68.868 -0.345 0.000 1.172 60 T HN -0.473 7.575 8.240 -0.175 0.087 0.536 61 F N 1.780 121.734 119.950 0.007 0.000 2.705 61 F HA -0.139 4.398 4.527 0.016 0.000 0.311 61 F C 0.785 176.594 175.800 0.016 0.000 1.227 61 F CA 1.192 59.205 58.000 0.021 0.000 1.356 61 F CB -0.048 38.980 39.000 0.047 0.000 1.124 61 F HN -0.717 7.310 8.300 -0.455 0.000 0.605 62 G N -1.488 107.461 108.800 0.248 0.000 2.557 62 G HA2 0.313 4.334 3.960 0.102 0.000 0.302 62 G HA3 0.313 4.331 3.960 0.096 0.000 0.302 62 G C -0.280 174.678 174.900 0.097 0.000 1.311 62 G CA -1.234 43.941 45.100 0.125 0.000 1.030 62 G HN -0.116 8.331 8.290 0.263 0.000 0.509 63 I N -0.034 120.572 120.570 0.060 0.000 2.202 63 I HA -0.182 4.018 4.170 0.049 0.000 0.242 63 I C -0.317 175.818 176.117 0.029 0.000 1.091 63 I CA 5.069 66.394 61.300 0.042 0.000 1.368 63 I CB -1.361 36.657 38.000 0.029 0.000 1.058 63 I HN 0.344 8.584 8.210 0.050 0.000 0.410 64 P HA -0.047 4.375 4.420 0.002 0.000 0.215 64 P C 1.327 178.619 177.300 -0.013 0.000 1.160 64 P CA 2.524 65.627 63.100 0.005 0.000 0.869 64 P CB -0.524 31.178 31.700 0.005 0.000 0.782 65 R N -2.872 117.619 120.500 -0.016 0.000 2.154 65 R HA -0.347 3.937 4.340 -0.095 0.000 0.248 65 R C 2.393 178.611 176.300 -0.137 0.000 1.155 65 R CA 3.823 59.871 56.100 -0.086 0.000 0.979 65 R CB -0.583 29.674 30.300 -0.071 0.000 0.869 65 R HN 0.132 8.409 8.270 0.011 0.000 0.452 66 L N -1.713 119.491 121.223 -0.030 0.000 1.994 66 L HA -0.345 3.992 4.340 -0.005 0.000 0.208 66 L C 1.922 178.775 176.870 -0.028 0.000 1.071 66 L CA 3.480 58.322 54.840 0.004 0.000 0.745 66 L CB -0.476 41.630 42.059 0.077 0.000 0.892 66 L HN -0.387 7.843 8.230 0.023 0.014 0.431 67 E N -1.315 118.874 120.200 -0.019 0.000 2.110 67 E HA -0.380 3.959 4.350 -0.018 0.000 0.193 67 E C 2.556 179.138 176.600 -0.031 0.000 0.988 67 E CA 3.422 59.810 56.400 -0.020 0.000 0.804 67 E CB -0.609 29.085 29.700 -0.011 0.000 0.745 67 E HN -0.577 7.705 8.360 -0.009 0.072 0.458 68 K N -1.890 118.482 120.400 -0.046 0.000 2.127 68 K HA -0.315 3.986 4.320 -0.032 0.000 0.208 68 K C 2.655 179.227 176.600 -0.045 0.000 1.047 68 K CA 3.104 59.361 56.287 -0.050 0.000 0.927 68 K CB -0.288 32.169 32.500 -0.071 0.000 0.716 68 K HN 0.221 8.358 8.250 -0.051 0.083 0.450 69 I N -0.966 119.567 120.570 -0.062 0.000 2.110 69 I HA -0.405 3.766 4.170 0.001 0.000 0.236 69 I C 1.931 178.047 176.117 -0.002 0.000 1.068 69 I CA 3.679 64.968 61.300 -0.018 0.000 1.333 69 I CB 0.098 38.097 38.000 -0.003 0.000 1.054 69 I HN -0.720 7.328 8.210 -0.090 0.109 0.402 70 L N -0.427 120.781 121.223 -0.026 0.000 2.034 70 L HA -0.587 3.732 4.340 -0.036 0.000 0.217 70 L C 2.088 178.952 176.870 -0.009 0.000 1.077 70 L CA 3.895 58.719 54.840 -0.027 0.000 0.769 70 L CB -0.633 41.406 42.059 -0.034 0.000 0.890 70 L HN -0.637 7.571 8.230 -0.037 0.000 0.435 71 R N -2.981 117.514 120.500 -0.009 0.000 2.165 71 R HA -0.403 3.935 4.340 -0.004 0.000 0.254 71 R C 1.364 177.667 176.300 0.006 0.000 1.153 71 R CA 3.001 59.099 56.100 -0.003 0.000 0.971 71 R CB -0.225 30.072 30.300 -0.006 0.000 0.878 71 R HN 0.538 8.692 8.270 -0.015 0.107 0.449 72 N N -2.059 116.650 118.700 0.014 0.000 2.761 72 N HA 0.216 4.970 4.740 0.023 0.000 0.317 72 N C -0.728 174.810 175.510 0.047 0.000 1.546 72 N CA -0.751 52.316 53.050 0.028 0.000 1.015 72 N CB -0.619 37.888 38.487 0.032 0.000 1.343 72 N HN 0.016 8.276 8.380 0.012 0.127 0.504 73 K N -0.242 120.179 120.400 0.034 0.000 2.459 73 K HA -0.071 4.290 4.320 0.069 0.000 0.193 73 K C -0.017 176.613 176.600 0.049 0.000 1.030 73 K CA 2.364 58.676 56.287 0.042 0.000 1.026 73 K CB -0.143 32.361 32.500 0.007 0.000 0.809 73 K HN 0.232 8.438 8.250 0.019 0.055 0.504 74 A N -1.712 121.132 122.820 0.040 0.000 2.085 74 A HA -0.015 4.328 4.320 0.037 0.000 0.208 74 A C 1.067 178.679 177.584 0.047 0.000 1.191 74 A CA 1.273 53.332 52.037 0.037 0.000 0.799 74 A CB -0.089 18.924 19.000 0.023 0.000 0.877 74 A HN 0.147 8.265 8.150 0.034 0.052 0.473 75 K N -2.177 118.252 120.400 0.049 0.000 2.137 75 K HA -0.157 4.188 4.320 0.043 0.000 0.202 75 K C 1.080 177.722 176.600 0.071 0.000 1.052 75 K CA 1.413 57.730 56.287 0.050 0.000 0.961 75 K CB 0.081 32.604 32.500 0.039 0.000 0.741 75 K HN -0.355 7.822 8.250 0.046 0.101 0.452 76 I N 1.503 122.131 120.570 0.098 0.000 2.880 76 I HA -0.286 4.160 4.170 0.104 -0.213 0.296 76 I C -1.251 174.967 176.117 0.168 0.000 1.220 76 I CA 1.766 63.150 61.300 0.140 0.000 1.435 76 I CB 0.332 38.463 38.000 0.217 0.000 1.339 76 I HN -0.608 7.659 8.210 0.095 0.000 0.583 77 K N 3.698 124.195 120.400 0.162 0.000 2.551 77 K HA 0.280 4.768 4.320 0.280 0.000 0.269 77 K C -2.447 174.267 176.600 0.190 0.000 0.949 77 K CA -1.170 55.241 56.287 0.206 0.000 0.849 77 K CB 4.252 36.817 32.500 0.109 0.000 1.411 77 K HN 0.869 9.063 8.250 0.081 0.105 0.432 78 F N 1.271 121.179 119.950 -0.071 0.000 2.426 78 F HA 0.241 4.666 4.527 -0.170 0.000 0.348 78 F C -0.082 175.629 175.800 -0.148 0.000 1.124 78 F CA -0.896 57.031 58.000 -0.121 0.000 1.008 78 F CB 1.637 40.584 39.000 -0.088 0.000 1.139 78 F HN 0.283 8.822 8.300 0.397 0.000 0.452 79 I N 4.946 125.407 120.570 -0.182 0.000 2.312 79 I HA 0.095 4.161 4.170 -0.174 0.000 0.290 79 I C -1.751 174.130 176.117 -0.393 0.000 1.008 79 I CA -1.439 59.651 61.300 -0.348 0.000 1.226 79 I CB 1.018 38.679 38.000 -0.565 0.000 1.371 79 I HN 0.669 8.686 8.210 -0.322 0.000 0.468 80 I N 7.853 128.278 120.570 -0.242 0.000 2.382 80 I HA 0.152 4.231 4.170 -0.151 0.000 0.285 80 I C -0.315 175.653 176.117 -0.249 0.000 1.007 80 I CA -1.244 59.934 61.300 -0.204 0.000 1.142 80 I CB -0.404 37.463 38.000 -0.222 0.000 1.289 80 I HN 0.462 8.560 8.210 -0.186 0.000 0.453 81 K N 6.820 126.979 120.400 -0.402 0.000 2.166 81 K HA -0.067 4.124 4.320 -0.215 0.000 0.201 81 K C -0.021 176.414 176.600 -0.276 0.000 1.052 81 K CA 1.432 57.523 56.287 -0.326 0.000 0.969 81 K CB 0.489 32.785 32.500 -0.341 0.000 0.761 81 K HN -0.132 7.732 8.250 -0.644 0.000 0.459 82 K N -2.142 118.042 120.400 -0.361 0.000 2.562 82 K HA 0.549 4.820 4.320 -0.081 0.000 0.206 82 K C -1.684 175.068 176.600 0.253 0.000 1.033 82 K CA -2.542 53.691 56.287 -0.089 0.000 1.029 82 K CB -0.041 32.365 32.500 -0.158 0.000 1.393 82 K HN -0.219 7.599 8.250 -0.719 0.000 0.539 83 P HA -0.081 4.428 4.420 0.149 0.000 0.225 83 P C 0.584 177.978 177.300 0.156 0.000 1.156 83 P CA 1.718 64.883 63.100 0.109 0.000 0.787 83 P CB -0.048 31.636 31.700 -0.027 0.000 0.802 84 E N -1.883 118.377 120.200 0.100 0.000 2.333 84 E HA -0.204 4.184 4.350 0.064 0.000 0.198 84 E C 0.419 177.073 176.600 0.090 0.000 1.007 84 E CA 2.446 58.890 56.400 0.072 0.000 0.845 84 E CB -1.565 28.152 29.700 0.029 0.000 0.766 84 E HN 0.505 8.882 8.360 0.066 0.023 0.507 85 M N -2.825 116.864 119.600 0.147 0.000 2.502 85 M HA 0.051 4.555 4.480 0.041 0.000 0.243 85 M C 0.371 176.708 176.300 0.063 0.000 1.130 85 M CA 0.471 55.829 55.300 0.096 0.000 1.055 85 M CB 0.284 32.950 32.600 0.110 0.000 1.457 85 M HN -0.724 7.540 8.290 0.221 0.158 0.488 86 F N 0.778 120.700 119.950 -0.048 0.000 2.387 86 F HA -0.141 4.294 4.527 -0.152 0.000 0.294 86 F C 1.302 177.080 175.800 -0.038 0.000 1.093 86 F CA 3.116 61.066 58.000 -0.084 0.000 1.420 86 F CB 0.814 39.781 39.000 -0.055 0.000 1.086 86 F HN 0.073 8.386 8.300 0.356 0.200 0.531 87 E N -0.050 120.245 120.200 0.157 0.000 2.136 87 E HA -0.482 3.931 4.350 0.104 0.000 0.202 87 E C 2.240 178.861 176.600 0.035 0.000 1.019 87 E CA 4.140 60.592 56.400 0.087 0.000 0.819 87 E CB -0.421 29.316 29.700 0.061 0.000 0.739 87 E HN -0.686 7.779 8.360 0.174 0.000 0.458 88 T N 0.251 114.808 114.554 0.005 0.000 2.665 88 T HA -0.350 3.997 4.350 -0.006 0.000 0.268 88 T C 1.721 176.397 174.700 -0.041 0.000 1.035 88 T CA 4.389 66.477 62.100 -0.020 0.000 1.151 88 T CB -0.594 68.255 68.868 -0.032 0.000 0.862 88 T HN 0.076 8.322 8.240 0.010 0.000 0.438 89 A N 1.690 124.454 122.820 -0.093 0.000 1.858 89 A HA -0.240 4.023 4.320 -0.095 0.000 0.216 89 A C 1.924 179.490 177.584 -0.029 0.000 1.190 89 A CA 3.169 55.139 52.037 -0.112 0.000 0.617 89 A CB -1.020 17.811 19.000 -0.283 0.000 0.827 89 A HN 0.129 8.098 8.150 -0.137 0.099 0.443 90 I N -2.567 118.014 120.570 0.018 0.000 2.335 90 I HA -0.530 3.671 4.170 0.053 0.000 0.251 90 I C 1.033 177.167 176.117 0.028 0.000 1.129 90 I CA 3.881 65.210 61.300 0.050 0.000 1.402 90 I CB -0.316 37.736 38.000 0.088 0.000 1.069 90 I HN -0.323 7.909 8.210 0.036 0.000 0.424 91 K N -2.032 118.378 120.400 0.018 0.000 2.044 91 K HA -0.296 4.034 4.320 0.016 0.000 0.204 91 K C 1.604 178.208 176.600 0.006 0.000 1.049 91 K CA 2.365 58.660 56.287 0.012 0.000 0.945 91 K CB 0.279 32.786 32.500 0.011 0.000 0.724 91 K HN -0.026 8.009 8.250 0.014 0.224 0.440 92 E N -0.436 119.763 120.200 -0.002 0.000 2.038 92 E HA -0.183 4.166 4.350 -0.002 0.000 0.195 92 E C 1.346 177.947 176.600 0.003 0.000 1.000 92 E CA 2.133 58.531 56.400 -0.004 0.000 0.803 92 E CB 0.215 29.906 29.700 -0.015 0.000 0.750 92 E HN 0.112 8.270 8.360 -0.009 0.196 0.448 93 S N -1.155 114.548 115.700 0.005 0.000 2.561 93 S HA -0.208 4.270 4.470 0.013 0.000 0.294 93 S C -0.428 174.180 174.600 0.014 0.000 1.294 93 S CA 1.262 59.470 58.200 0.013 0.000 1.055 93 S CB 0.624 63.837 63.200 0.022 0.000 0.819 93 S HN -0.034 8.167 8.310 0.001 0.110 0.503 94 S N 3.889 119.598 115.700 0.015 0.000 2.748 94 S HA 0.115 4.593 4.470 0.012 0.000 0.241 94 S C 0.790 175.399 174.600 0.015 0.000 1.064 94 S CA 0.561 58.769 58.200 0.013 0.000 0.892 94 S CB 1.254 64.461 63.200 0.011 0.000 0.810 94 S HN 0.024 8.344 8.310 0.016 0.000 0.555 95 G N 2.169 110.978 108.800 0.017 0.000 2.622 95 G HA2 -0.221 3.750 3.960 0.019 0.000 0.272 95 G HA3 -0.221 3.750 3.960 0.019 0.000 0.272 95 G C -2.101 172.807 174.900 0.013 0.000 1.308 95 G CA -0.364 44.746 45.100 0.017 0.000 0.919 95 G HN -0.017 8.283 8.290 0.017 0.000 0.565 96 P HA 0.046 4.471 4.420 0.009 0.000 0.225 96 P C -1.797 175.508 177.300 0.009 0.000 1.768 96 P CA 0.244 63.350 63.100 0.010 0.000 0.943 96 P CB -1.484 30.222 31.700 0.009 0.000 1.936 97 S N -0.044 115.662 115.700 0.009 0.000 2.705 97 S HA -0.017 4.458 4.470 0.007 0.000 0.163 97 S C -0.960 173.645 174.600 0.009 0.000 0.785 97 S CA 0.298 58.503 58.200 0.008 0.000 0.990 97 S CB 0.492 63.697 63.200 0.009 0.000 1.526 97 S HN 0.036 8.276 8.310 0.010 0.076 0.434 98 S N 4.543 120.247 115.700 0.007 0.000 2.700 98 S HA 0.036 4.510 4.470 0.008 0.000 0.321 98 S C 0.154 174.758 174.600 0.007 0.000 1.161 98 S CA 0.356 58.560 58.200 0.007 0.000 1.078 98 S CB -0.298 62.906 63.200 0.006 0.000 1.302 98 S HN 0.283 8.597 8.310 0.007 0.000 0.540 99 G N 0.000 108.804 108.800 0.007 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 99 G CA 0.000 45.104 45.100 0.007 0.000 0.502 99 G HN 0.000 8.295 8.290 0.008 0.000 0.925