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 1fwh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 E N 2.310 122.500 120.200 -0.017 0.000 2.252 2 E HA -0.135 4.215 4.350 0.000 0.000 0.218 2 E C -0.970 175.621 176.600 -0.016 0.000 1.253 2 E CA 0.481 56.873 56.400 -0.015 0.000 0.705 2 E CB -1.654 28.038 29.700 -0.013 0.000 1.172 2 E HN 0.477 nan 8.360 nan 0.000 0.369 3 L N 0.904 122.116 121.223 -0.018 0.000 2.462 3 L HA 0.154 4.494 4.340 0.000 0.000 0.272 3 L C 1.409 178.271 176.870 -0.014 0.000 1.166 3 L CA 0.287 55.115 54.840 -0.020 0.000 0.880 3 L CB 0.163 42.208 42.059 -0.023 0.000 1.142 3 L HN 0.282 nan 8.230 nan 0.000 0.473 4 T N 0.248 114.794 114.554 -0.013 0.000 2.816 4 T HA 0.240 4.590 4.350 0.000 0.000 0.282 4 T C -1.814 172.882 174.700 -0.007 0.000 0.993 4 T CA -1.695 60.400 62.100 -0.009 0.000 0.994 4 T CB 1.174 70.037 68.868 -0.007 0.000 1.025 4 T HN 0.310 nan 8.240 nan 0.000 0.529 5 P HA -0.141 nan 4.420 nan 0.000 0.215 5 P C 1.852 179.151 177.300 -0.001 0.000 1.153 5 P CA 1.096 64.196 63.100 -0.001 0.000 0.853 5 P CB -0.048 31.652 31.700 0.001 0.000 0.788 6 R N 0.432 120.932 120.500 -0.001 0.000 2.120 6 R HA -0.121 4.219 4.340 0.000 0.000 0.234 6 R C 1.690 177.987 176.300 -0.005 0.000 1.123 6 R CA 1.597 57.698 56.100 0.000 0.000 0.975 6 R CB -1.211 29.090 30.300 0.003 0.000 0.866 6 R HN 0.227 nan 8.270 nan 0.000 0.446 7 E N 1.081 121.274 120.200 -0.012 0.000 2.106 7 E HA -0.089 4.262 4.350 0.000 0.000 0.192 7 E C 1.949 178.536 176.600 -0.021 0.000 0.984 7 E CA 1.163 57.549 56.400 -0.023 0.000 0.806 7 E CB 0.090 29.772 29.700 -0.030 0.000 0.750 7 E HN 0.399 nan 8.360 nan 0.000 0.458 8 K N 0.555 120.947 120.400 -0.013 0.000 2.148 8 K HA -0.143 4.177 4.320 0.000 0.000 0.204 8 K C 1.751 178.354 176.600 0.004 0.000 1.050 8 K CA 1.187 57.470 56.287 -0.007 0.000 0.942 8 K CB -0.001 32.497 32.500 -0.004 0.000 0.724 8 K HN 0.011 nan 8.250 nan 0.000 0.446 9 D N 1.061 121.465 120.400 0.006 0.000 2.117 9 D HA -0.118 4.522 4.640 0.000 0.000 0.198 9 D C 1.635 177.947 176.300 0.022 0.000 0.982 9 D CA 1.146 55.154 54.000 0.014 0.000 0.828 9 D CB 0.238 41.045 40.800 0.012 0.000 0.967 9 D HN -0.074 nan 8.370 nan 0.000 0.464 10 K N 0.036 120.446 120.400 0.016 0.000 2.283 10 K HA -0.040 4.280 4.320 0.000 0.000 0.202 10 K C 2.211 178.844 176.600 0.055 0.000 1.048 10 K CA 0.203 56.506 56.287 0.027 0.000 0.948 10 K CB -0.210 32.293 32.500 0.005 0.000 0.742 10 K HN 0.330 nan 8.250 nan 0.000 0.458 11 L N 0.773 122.017 121.223 0.036 0.000 2.201 11 L HA -0.123 4.217 4.340 0.000 0.000 0.212 11 L C 2.407 179.354 176.870 0.128 0.000 1.105 11 L CA 0.525 55.404 54.840 0.065 0.000 0.775 11 L CB -0.296 41.775 42.059 0.019 0.000 0.913 11 L HN 0.140 nan 8.230 nan 0.000 0.440 12 L N -0.651 120.620 121.223 0.079 0.000 2.056 12 L HA -0.211 4.129 4.340 0.000 0.000 0.207 12 L C 2.438 179.348 176.870 0.067 0.000 1.078 12 L CA 1.020 55.898 54.840 0.064 0.000 0.749 12 L CB -0.028 42.053 42.059 0.038 0.000 0.901 12 L HN 0.189 nan 8.230 nan 0.000 0.433 13 L N -0.548 120.718 121.223 0.073 0.000 2.056 13 L HA -0.213 4.127 4.340 0.000 0.000 0.207 13 L C 2.251 179.169 176.870 0.081 0.000 1.078 13 L CA 1.879 56.754 54.840 0.058 0.000 0.749 13 L CB -0.939 41.152 42.059 0.053 0.000 0.901 13 L HN 0.358 nan 8.230 nan 0.000 0.433 14 F N 0.164 120.105 119.950 -0.016 0.000 2.095 14 F HA -0.258 4.269 4.527 0.000 0.000 0.298 14 F C 2.234 178.027 175.800 -0.011 0.000 1.104 14 F CA 2.369 60.360 58.000 -0.015 0.000 1.232 14 F CB -0.767 38.223 39.000 -0.018 0.000 0.987 14 F HN 0.111 nan 8.300 nan 0.000 0.475 15 T N 0.623 115.206 114.554 0.048 0.000 2.821 15 T HA -0.116 4.234 4.350 0.000 0.000 0.267 15 T C 2.220 176.854 174.700 -0.109 0.000 1.046 15 T CA 1.240 63.305 62.100 -0.059 0.000 1.139 15 T CB -0.836 68.071 68.868 0.064 0.000 0.871 15 T HN 0.386 nan 8.240 nan 0.000 0.454 16 A N 1.502 124.284 122.820 -0.063 0.000 1.933 16 A HA 0.158 4.478 4.320 0.000 0.000 0.218 16 A C 2.615 180.136 177.584 -0.105 0.000 1.175 16 A CA 1.730 53.728 52.037 -0.066 0.000 0.628 16 A CB -0.997 17.977 19.000 -0.043 0.000 0.814 16 A HN 0.512 nan 8.150 nan 0.000 0.444 17 A N -0.529 122.205 122.820 -0.144 0.000 2.015 17 A HA 0.074 4.394 4.320 0.000 0.000 0.219 17 A C 2.095 179.552 177.584 -0.210 0.000 1.163 17 A CA 1.179 53.118 52.037 -0.162 0.000 0.646 17 A CB -0.457 18.448 19.000 -0.158 0.000 0.806 17 A HN 0.471 nan 8.150 nan 0.000 0.448 18 L N -0.512 120.532 121.223 -0.298 0.000 2.093 18 L HA -0.145 4.195 4.340 0.000 0.000 0.208 18 L C 2.497 179.280 176.870 -0.145 0.000 1.085 18 L CA 0.997 55.678 54.840 -0.265 0.000 0.755 18 L CB -0.502 41.376 42.059 -0.302 0.000 0.904 18 L HN 0.269 nan 8.230 nan 0.000 0.435 19 V N 0.105 119.949 119.914 -0.117 0.000 2.295 19 V HA -0.293 3.827 4.120 0.000 0.000 0.246 19 V C 2.769 178.823 176.094 -0.067 0.000 1.049 19 V CA 1.866 64.121 62.300 -0.074 0.000 1.024 19 V CB -1.008 30.780 31.823 -0.058 0.000 0.648 19 V HN 0.478 nan 8.190 nan 0.000 0.447 20 A N -0.484 122.292 122.820 -0.074 0.000 1.877 20 A HA -0.287 4.033 4.320 0.000 0.000 0.216 20 A C 2.295 179.844 177.584 -0.058 0.000 1.186 20 A CA 2.057 54.056 52.037 -0.063 0.000 0.620 20 A CB -0.600 18.358 19.000 -0.069 0.000 0.822 20 A HN 0.615 nan 8.150 nan 0.000 0.443 21 E N -0.410 119.747 120.200 -0.071 0.000 2.070 21 E HA -0.250 4.100 4.350 0.000 0.000 0.197 21 E C 2.287 178.858 176.600 -0.047 0.000 1.004 21 E CA 1.434 57.798 56.400 -0.060 0.000 0.805 21 E CB -0.090 29.563 29.700 -0.079 0.000 0.744 21 E HN 0.600 nan 8.360 nan 0.000 0.451 22 R N -0.270 120.200 120.500 -0.050 0.000 2.092 22 R HA -0.041 4.299 4.340 0.000 0.000 0.231 22 R C 2.541 178.824 176.300 -0.029 0.000 1.119 22 R CA 1.250 57.328 56.100 -0.036 0.000 0.970 22 R CB -0.066 30.212 30.300 -0.037 0.000 0.864 22 R HN 0.102 nan 8.270 nan 0.000 0.440 23 R N 0.157 120.638 120.500 -0.031 0.000 2.090 23 R HA -0.086 4.254 4.340 0.000 0.000 0.228 23 R C 2.216 178.503 176.300 -0.022 0.000 1.110 23 R CA 0.895 56.981 56.100 -0.024 0.000 0.973 23 R CB -0.393 29.892 30.300 -0.024 0.000 0.869 23 R HN 0.104 nan 8.270 nan 0.000 0.440 24 L N 0.967 122.174 121.223 -0.026 0.000 2.046 24 L HA -0.079 4.261 4.340 0.000 0.000 0.208 24 L C 2.242 179.101 176.870 -0.019 0.000 1.077 24 L CA 1.863 56.689 54.840 -0.023 0.000 0.747 24 L CB -0.571 41.470 42.059 -0.029 0.000 0.896 24 L HN 0.124 nan 8.230 nan 0.000 0.432 25 A N -0.527 122.281 122.820 -0.019 0.000 1.978 25 A HA -0.201 4.119 4.320 0.000 0.000 0.220 25 A C 2.361 179.938 177.584 -0.012 0.000 1.170 25 A CA 1.600 53.628 52.037 -0.015 0.000 0.636 25 A CB -0.568 18.423 19.000 -0.015 0.000 0.810 25 A HN 0.515 nan 8.150 nan 0.000 0.448 26 R N -1.604 118.888 120.500 -0.013 0.000 2.235 26 R HA 0.065 4.405 4.340 0.000 0.000 0.213 26 R C 1.258 177.553 176.300 -0.009 0.000 1.059 26 R CA 0.720 56.813 56.100 -0.010 0.000 0.997 26 R CB -0.176 30.118 30.300 -0.011 0.000 0.884 26 R HN 0.780 nan 8.270 nan 0.000 0.462 27 G N 0.722 109.515 108.800 -0.010 0.000 2.138 27 G HA2 -0.201 3.759 3.960 0.000 0.000 0.193 27 G HA3 -0.201 3.759 3.960 0.000 0.000 0.193 27 G C -0.014 174.881 174.900 -0.008 0.000 0.998 27 G CA -0.456 44.639 45.100 -0.009 0.000 0.668 27 G HN 0.097 nan 8.290 nan 0.000 0.516 28 L N 0.015 121.232 121.223 -0.010 0.000 2.399 28 L HA 0.473 4.813 4.340 0.000 0.000 0.266 28 L C 0.914 177.779 176.870 -0.009 0.000 1.114 28 L CA -0.625 54.211 54.840 -0.008 0.000 0.804 28 L CB 0.846 42.900 42.059 -0.009 0.000 1.146 28 L HN -0.022 nan 8.230 nan 0.000 0.451 29 K N 2.774 123.171 120.400 -0.005 0.000 2.285 29 K HA 0.385 4.705 4.320 0.000 0.000 0.286 29 K C -0.647 175.951 176.600 -0.003 0.000 1.072 29 K CA -0.367 55.917 56.287 -0.004 0.000 0.913 29 K CB 0.791 33.291 32.500 -0.000 0.000 1.067 29 K HN 0.400 nan 8.250 nan 0.000 0.479 30 L N 3.295 124.514 121.223 -0.007 0.000 2.467 30 L HA 0.004 4.344 4.340 0.000 0.000 0.270 30 L C 0.884 177.759 176.870 0.007 0.000 1.205 30 L CA -0.330 54.505 54.840 -0.008 0.000 0.828 30 L CB -0.044 42.002 42.059 -0.022 0.000 1.101 30 L HN 0.751 nan 8.230 nan 0.000 0.479 31 N N 0.454 119.163 118.700 0.014 0.000 2.566 31 N HA 0.002 4.742 4.740 0.000 0.000 0.299 31 N C 0.650 176.202 175.510 0.070 0.000 1.277 31 N CA -0.402 52.678 53.050 0.049 0.000 0.965 31 N CB 0.012 38.531 38.487 0.053 0.000 1.142 31 N HN 0.551 nan 8.380 nan 0.000 0.596 32 Y N 0.484 120.779 120.300 -0.009 0.000 2.049 32 Y HA 0.008 4.558 4.550 0.000 0.000 0.277 32 Y C -0.893 175.002 175.900 -0.008 0.000 1.143 32 Y CA 2.321 60.416 58.100 -0.008 0.000 1.115 32 Y CB -1.389 37.067 38.460 -0.006 0.000 0.975 32 Y HN 0.489 nan 8.280 nan 0.000 0.487 33 P HA -0.168 nan 4.420 nan 0.000 0.217 33 P C 0.899 178.081 177.300 -0.196 0.000 1.150 33 P CA 2.127 65.061 63.100 -0.276 0.000 0.832 33 P CB -0.057 31.603 31.700 -0.066 0.000 0.787 34 E N 0.083 120.216 120.200 -0.112 0.000 2.077 34 E HA -0.102 4.248 4.350 0.000 0.000 0.193 34 E C 2.336 178.874 176.600 -0.103 0.000 0.989 34 E CA 1.348 57.696 56.400 -0.087 0.000 0.800 34 E CB -0.370 29.300 29.700 -0.051 0.000 0.746 34 E HN 0.225 nan 8.360 nan 0.000 0.452 35 S N 0.336 115.967 115.700 -0.115 0.000 2.356 35 S HA -0.129 4.341 4.470 0.000 0.000 0.223 35 S C 2.210 176.729 174.600 -0.135 0.000 1.032 35 S CA 0.923 59.059 58.200 -0.106 0.000 1.005 35 S CB -0.154 63.000 63.200 -0.077 0.000 0.867 35 S HN 0.055 nan 8.310 nan 0.000 0.449 36 V N 2.024 121.803 119.914 -0.226 0.000 2.343 36 V HA -0.197 3.923 4.120 0.000 0.000 0.247 36 V C 2.633 178.652 176.094 -0.126 0.000 1.051 36 V CA 1.709 63.884 62.300 -0.208 0.000 1.036 36 V CB -1.203 30.411 31.823 -0.349 0.000 0.654 36 V HN 0.536 nan 8.190 nan 0.000 0.451 37 A N -0.341 122.403 122.820 -0.125 0.000 1.877 37 A HA -0.191 4.129 4.320 0.000 0.000 0.216 37 A C 2.169 179.723 177.584 -0.050 0.000 1.186 37 A CA 2.055 54.046 52.037 -0.078 0.000 0.620 37 A CB -0.581 18.369 19.000 -0.083 0.000 0.822 37 A HN 0.437 nan 8.150 nan 0.000 0.443 38 L N 0.046 121.234 121.223 -0.057 0.000 1.994 38 L HA -0.131 4.209 4.340 0.000 0.000 0.208 38 L C 2.313 179.192 176.870 0.015 0.000 1.071 38 L CA 1.873 56.693 54.840 -0.032 0.000 0.745 38 L CB -0.355 41.675 42.059 -0.050 0.000 0.892 38 L HN 0.456 nan 8.230 nan 0.000 0.431 39 I N -1.506 119.060 120.570 -0.007 0.000 2.252 39 I HA -0.269 3.901 4.170 0.000 0.000 0.245 39 I C 2.374 178.557 176.117 0.111 0.000 1.102 39 I CA 1.187 62.504 61.300 0.029 0.000 1.385 39 I CB -0.460 37.525 38.000 -0.025 0.000 1.064 39 I HN 0.198 nan 8.210 nan 0.000 0.414 40 S N 0.957 116.688 115.700 0.051 0.000 2.356 40 S HA -0.176 4.294 4.470 0.000 0.000 0.223 40 S C 2.274 176.920 174.600 0.076 0.000 1.032 40 S CA 1.455 59.688 58.200 0.054 0.000 1.005 40 S CB -0.379 62.830 63.200 0.015 0.000 0.867 40 S HN 0.552 nan 8.310 nan 0.000 0.449 41 A N 0.781 123.646 122.820 0.075 0.000 1.969 41 A HA -0.038 4.282 4.320 0.000 0.000 0.218 41 A C 1.867 179.512 177.584 0.102 0.000 1.169 41 A CA 1.232 53.320 52.037 0.085 0.000 0.635 41 A CB -0.791 18.243 19.000 0.056 0.000 0.810 41 A HN 0.515 nan 8.150 nan 0.000 0.445 42 F N 0.780 120.728 119.950 -0.003 0.000 2.102 42 F HA -0.176 4.351 4.527 0.000 0.000 0.298 42 F C 1.885 177.685 175.800 -0.000 0.000 1.105 42 F CA 1.855 59.855 58.000 0.001 0.000 1.239 42 F CB -0.252 38.747 39.000 -0.001 0.000 0.991 42 F HN 0.185 nan 8.300 nan 0.000 0.474 43 I N 0.088 120.672 120.570 0.023 0.000 2.226 43 I HA -0.362 3.808 4.170 0.000 0.000 0.245 43 I C 2.488 178.503 176.117 -0.169 0.000 1.100 43 I CA 1.608 62.862 61.300 -0.076 0.000 1.374 43 I CB -0.485 37.566 38.000 0.085 0.000 1.057 43 I HN 0.220 nan 8.210 nan 0.000 0.413 44 M N -0.175 119.360 119.600 -0.108 0.000 2.149 44 M HA -0.200 4.280 4.480 0.000 0.000 0.261 44 M C 2.111 178.288 176.300 -0.205 0.000 1.064 44 M CA 1.548 56.762 55.300 -0.143 0.000 1.102 44 M CB -0.472 32.095 32.600 -0.055 0.000 1.369 44 M HN 0.176 nan 8.290 nan 0.000 0.408 45 E N 0.106 120.192 120.200 -0.190 0.000 2.152 45 E HA -0.047 4.303 4.350 0.000 0.000 0.192 45 E C 2.157 178.591 176.600 -0.277 0.000 0.983 45 E CA 1.243 57.526 56.400 -0.196 0.000 0.818 45 E CB -0.529 29.087 29.700 -0.141 0.000 0.758 45 E HN 0.580 nan 8.360 nan 0.000 0.467 46 G N 1.364 109.932 108.800 -0.387 0.000 2.418 46 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 46 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 46 G C 1.743 176.458 174.900 -0.308 0.000 1.158 46 G CA 1.201 46.087 45.100 -0.356 0.000 0.771 46 G HN 0.388 nan 8.290 nan 0.000 0.545 47 A N 0.697 123.229 122.820 -0.480 0.000 1.933 47 A HA 0.007 4.327 4.320 0.000 0.000 0.218 47 A C 2.327 179.603 177.584 -0.514 0.000 1.175 47 A CA 2.056 53.555 52.037 -0.897 0.000 0.628 47 A CB -0.372 17.703 19.000 -1.542 0.000 0.814 47 A HN 0.312 nan 8.150 nan 0.000 0.444 48 R N 0.513 120.808 120.500 -0.342 0.000 2.120 48 R HA -0.112 4.228 4.340 0.000 0.000 0.234 48 R C 1.084 177.293 176.300 -0.151 0.000 1.123 48 R CA 1.888 57.860 56.100 -0.213 0.000 0.975 48 R CB -0.595 29.606 30.300 -0.165 0.000 0.866 48 R HN 0.456 nan 8.270 nan 0.000 0.446 49 D N -1.120 119.190 120.400 -0.150 0.000 2.269 49 D HA 0.048 4.688 4.640 0.000 0.000 0.208 49 D C 0.884 177.148 176.300 -0.060 0.000 0.963 49 D CA 1.580 55.524 54.000 -0.094 0.000 0.864 49 D CB 0.083 40.826 40.800 -0.095 0.000 0.936 49 D HN 0.492 nan 8.370 nan 0.000 0.505 50 G N 0.597 109.359 108.800 -0.064 0.000 2.138 50 G HA2 -0.233 3.727 3.960 0.000 0.000 0.193 50 G HA3 -0.233 3.727 3.960 0.000 0.000 0.193 50 G C 0.189 175.133 174.900 0.073 0.000 0.998 50 G CA -0.337 44.772 45.100 0.015 0.000 0.668 50 G HN 0.240 nan 8.290 nan 0.000 0.516 51 K N 1.077 121.514 120.400 0.062 0.000 2.202 51 K HA 0.494 4.814 4.320 0.000 0.000 0.264 51 K C 1.237 177.986 176.600 0.248 0.000 1.010 51 K CA 0.354 56.706 56.287 0.108 0.000 0.940 51 K CB 0.815 33.350 32.500 0.059 0.000 0.983 51 K HN 0.483 nan 8.250 nan 0.000 0.475 52 S N 0.043 115.840 115.700 0.162 0.000 2.614 52 S HA 0.060 4.530 4.470 0.000 0.000 0.265 52 S C 1.389 176.045 174.600 0.094 0.000 1.303 52 S CA -0.946 57.316 58.200 0.103 0.000 1.000 52 S CB 1.179 64.399 63.200 0.033 0.000 0.935 52 S HN 0.331 nan 8.310 nan 0.000 0.551 53 V N 1.727 121.572 119.914 -0.114 0.000 2.343 53 V HA -0.168 3.952 4.120 0.000 0.000 0.247 53 V C 2.953 179.049 176.094 0.003 0.000 1.051 53 V CA 2.354 64.585 62.300 -0.116 0.000 1.036 53 V CB -1.725 29.934 31.823 -0.272 0.000 0.654 53 V HN 1.029 nan 8.190 nan 0.000 0.451 54 A N -0.302 122.515 122.820 -0.005 0.000 1.908 54 A HA -0.242 4.078 4.320 0.000 0.000 0.218 54 A C 2.480 180.099 177.584 0.060 0.000 1.181 54 A CA 2.476 54.528 52.037 0.026 0.000 0.627 54 A CB -0.753 18.256 19.000 0.016 0.000 0.818 54 A HN 0.539 nan 8.150 nan 0.000 0.445 55 S N -0.029 115.714 115.700 0.072 0.000 2.356 55 S HA -0.099 4.371 4.470 0.000 0.000 0.223 55 S C 1.831 176.508 174.600 0.129 0.000 1.032 55 S CA 1.520 59.777 58.200 0.095 0.000 1.005 55 S CB -0.511 62.744 63.200 0.092 0.000 0.867 55 S HN 0.505 nan 8.310 nan 0.000 0.449 56 L N 0.960 122.267 121.223 0.141 0.000 2.083 56 L HA -0.084 4.256 4.340 0.000 0.000 0.209 56 L C 2.486 179.452 176.870 0.161 0.000 1.083 56 L CA 1.056 56.001 54.840 0.174 0.000 0.752 56 L CB -0.591 41.576 42.059 0.180 0.000 0.899 56 L HN 0.337 nan 8.230 nan 0.000 0.433 57 M N -0.699 118.970 119.600 0.114 0.000 2.267 57 M HA -0.219 4.261 4.480 0.000 0.000 0.263 57 M C 2.104 178.453 176.300 0.082 0.000 1.063 57 M CA 1.503 56.855 55.300 0.086 0.000 1.090 57 M CB -0.234 32.410 32.600 0.073 0.000 1.392 57 M HN 0.187 nan 8.290 nan 0.000 0.422 58 E N 0.743 121.005 120.200 0.103 0.000 2.079 58 E HA -0.072 4.278 4.350 0.000 0.000 0.191 58 E C 1.600 178.286 176.600 0.143 0.000 0.961 58 E CA 1.153 57.618 56.400 0.108 0.000 0.823 58 E CB -0.023 29.755 29.700 0.129 0.000 0.789 58 E HN 0.410 nan 8.360 nan 0.000 0.459 59 E N -0.113 120.215 120.200 0.213 0.000 2.160 59 E HA -0.133 4.217 4.350 0.000 0.000 0.195 59 E C 1.918 178.616 176.600 0.163 0.000 0.991 59 E CA 0.907 57.477 56.400 0.283 0.000 0.810 59 E CB -0.320 29.612 29.700 0.386 0.000 0.742 59 E HN 0.447 nan 8.360 nan 0.000 0.466 60 G N 1.104 110.008 108.800 0.172 0.000 2.479 60 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 60 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 60 G C 1.381 176.209 174.900 -0.121 0.000 1.115 60 G CA 0.247 45.382 45.100 0.058 0.000 0.757 60 G HN 0.155 nan 8.290 nan 0.000 0.560 61 R N -0.253 120.124 120.500 -0.205 0.000 2.313 61 R HA 0.111 4.451 4.340 0.000 0.000 0.199 61 R C 0.494 176.435 176.300 -0.599 0.000 0.958 61 R CA 0.297 56.168 56.100 -0.382 0.000 1.047 61 R CB 0.080 30.122 30.300 -0.430 0.000 0.955 61 R HN 0.399 nan 8.270 nan 0.000 0.481 62 H N -0.965 118.043 119.070 -0.104 0.000 2.662 62 H HA 0.157 4.713 4.556 0.000 0.000 0.268 62 H C 1.362 176.570 175.328 -0.200 0.000 1.152 62 H CA -0.117 55.860 56.048 -0.117 0.000 1.072 62 H CB 0.802 30.517 29.762 -0.078 0.000 1.660 62 H HN -0.069 nan 8.280 nan 0.000 0.584 63 V N 0.382 120.160 119.914 -0.227 0.000 2.346 63 V HA -0.016 4.104 4.120 0.000 0.000 0.244 63 V C 1.039 177.039 176.094 -0.157 0.000 1.037 63 V CA 1.194 63.310 62.300 -0.308 0.000 1.029 63 V CB 0.194 31.762 31.823 -0.425 0.000 0.663 63 V HN 0.115 nan 8.190 nan 0.000 0.454 64 L N -0.074 121.080 121.223 -0.116 0.000 2.370 64 L HA 0.568 4.908 4.340 0.000 0.000 0.266 64 L C -0.135 176.708 176.870 -0.045 0.000 1.002 64 L CA -0.332 54.466 54.840 -0.070 0.000 0.818 64 L CB 2.341 44.361 42.059 -0.065 0.000 1.325 64 L HN 0.214 nan 8.230 nan 0.000 0.418 65 T N -2.706 111.833 114.554 -0.025 0.000 2.949 65 T HA 0.351 4.701 4.350 0.000 0.000 0.287 65 T C 0.793 175.487 174.700 -0.009 0.000 1.034 65 T CA -0.783 61.311 62.100 -0.011 0.000 1.018 65 T CB 1.914 70.783 68.868 0.002 0.000 1.135 65 T HN 0.639 nan 8.240 nan 0.000 0.532 66 R N 0.671 121.169 120.500 -0.003 0.000 2.170 66 R HA -0.129 4.211 4.340 0.000 0.000 0.242 66 R C 2.027 178.328 176.300 0.000 0.000 1.145 66 R CA 1.897 57.997 56.100 0.000 0.000 0.984 66 R CB -0.186 30.116 30.300 0.003 0.000 0.869 66 R HN 0.872 nan 8.270 nan 0.000 0.455 67 E N -0.158 120.041 120.200 -0.001 0.000 2.502 67 E HA -0.160 4.190 4.350 0.000 0.000 0.194 67 E C 0.619 177.216 176.600 -0.004 0.000 1.062 67 E CA 0.652 57.051 56.400 -0.001 0.000 0.867 67 E CB 0.226 29.926 29.700 -0.001 0.000 0.888 67 E HN 0.540 nan 8.360 nan 0.000 0.510 68 Q N 0.831 120.627 119.800 -0.007 0.000 2.247 68 Q HA 0.178 4.518 4.340 0.000 0.000 0.211 68 Q C 0.365 176.360 176.000 -0.009 0.000 0.861 68 Q CA -0.049 55.747 55.803 -0.011 0.000 0.949 68 Q CB 1.575 30.302 28.738 -0.017 0.000 1.115 68 Q HN 0.247 nan 8.270 nan 0.000 0.507 69 V N -3.486 116.426 119.914 -0.004 0.000 3.040 69 V HA 0.537 4.657 4.120 0.000 0.000 0.312 69 V C -0.187 175.912 176.094 0.009 0.000 1.115 69 V CA -1.371 60.931 62.300 0.003 0.000 0.998 69 V CB 1.783 33.609 31.823 0.006 0.000 1.042 69 V HN 0.030 nan 8.190 nan 0.000 0.433 70 M N 1.618 121.227 119.600 0.015 0.000 2.219 70 M HA 0.258 4.738 4.480 0.000 0.000 0.307 70 M C 0.525 176.835 176.300 0.017 0.000 1.116 70 M CA 0.339 55.649 55.300 0.016 0.000 1.181 70 M CB 0.150 32.763 32.600 0.021 0.000 1.410 70 M HN 0.945 nan 8.290 nan 0.000 0.454 71 E N 0.273 120.480 120.200 0.012 0.000 2.414 71 E HA 0.129 4.479 4.350 0.000 0.000 0.263 71 E C 0.938 177.545 176.600 0.011 0.000 1.000 71 E CA 0.916 57.321 56.400 0.009 0.000 0.914 71 E CB 0.294 29.997 29.700 0.005 0.000 0.948 71 E HN 0.792 nan 8.360 nan 0.000 0.444 72 G N 2.623 111.430 108.800 0.010 0.000 2.284 72 G HA2 -0.334 3.626 3.960 0.000 0.000 0.247 72 G HA3 -0.334 3.626 3.960 0.000 0.000 0.247 72 G C 0.936 175.847 174.900 0.019 0.000 1.012 72 G CA 0.272 45.376 45.100 0.007 0.000 0.618 72 G HN 0.489 nan 8.290 nan 0.000 0.521 73 V N 2.092 122.029 119.914 0.038 0.000 2.295 73 V HA -0.116 4.004 4.120 0.000 0.000 0.246 73 V C 0.757 176.897 176.094 0.076 0.000 1.049 73 V CA 2.849 65.195 62.300 0.077 0.000 1.024 73 V CB -1.096 30.778 31.823 0.084 0.000 0.648 73 V HN 0.411 nan 8.190 nan 0.000 0.447 74 P HA -0.141 nan 4.420 nan 0.000 0.216 74 P C 1.362 178.686 177.300 0.039 0.000 1.150 74 P CA 1.260 64.382 63.100 0.036 0.000 0.837 74 P CB 0.005 31.716 31.700 0.019 0.000 0.786 75 E N -1.628 118.589 120.200 0.029 0.000 2.358 75 E HA 0.009 4.359 4.350 0.000 0.000 0.195 75 E C 1.704 178.315 176.600 0.019 0.000 1.010 75 E CA 0.830 57.242 56.400 0.020 0.000 0.856 75 E CB -0.662 29.042 29.700 0.007 0.000 0.795 75 E HN 0.289 nan 8.360 nan 0.000 0.504 76 M N -0.249 119.369 119.600 0.029 0.000 2.556 76 M HA 0.147 4.627 4.480 0.000 0.000 0.245 76 M C -0.011 176.356 176.300 0.111 0.000 1.128 76 M CA 0.583 55.884 55.300 0.001 0.000 1.069 76 M CB 0.562 33.113 32.600 -0.082 0.000 1.469 76 M HN -0.059 nan 8.290 nan 0.000 0.494 77 I N 1.477 122.126 120.570 0.131 0.000 2.750 77 I HA 0.170 4.340 4.170 0.000 0.000 0.279 77 I C -1.653 174.510 176.117 0.076 0.000 1.206 77 I CA -1.355 60.028 61.300 0.138 0.000 1.101 77 I CB 0.871 38.946 38.000 0.123 0.000 1.431 77 I HN -0.087 nan 8.210 nan 0.000 0.551 78 P HA -0.076 nan 4.420 nan 0.000 0.223 78 P C -0.464 176.878 177.300 0.069 0.000 1.151 78 P CA 1.259 64.398 63.100 0.065 0.000 0.787 78 P CB -0.054 31.684 31.700 0.064 0.000 0.788 79 D N -2.408 118.015 120.400 0.039 0.000 2.742 79 D HA 0.443 5.083 4.640 0.000 0.000 0.262 79 D C -1.280 175.001 176.300 -0.032 0.000 1.240 79 D CA -0.762 53.223 54.000 -0.026 0.000 0.752 79 D CB 0.248 40.989 40.800 -0.098 0.000 1.290 79 D HN -0.182 nan 8.370 nan 0.000 0.420 80 I N 0.222 120.752 120.570 -0.068 0.000 2.533 80 I HA 0.345 4.515 4.170 0.000 0.000 0.290 80 I C -0.983 175.102 176.117 -0.053 0.000 1.056 80 I CA -0.625 60.649 61.300 -0.043 0.000 1.057 80 I CB 1.980 39.962 38.000 -0.031 0.000 1.240 80 I HN 0.332 nan 8.210 nan 0.000 0.423 81 Q N 4.872 124.655 119.800 -0.029 0.000 2.375 81 Q HA 0.801 5.141 4.340 0.000 0.000 0.271 81 Q C -1.432 174.572 176.000 0.008 0.000 1.074 81 Q CA -0.784 55.008 55.803 -0.018 0.000 0.808 81 Q CB 3.719 32.445 28.738 -0.020 0.000 1.327 81 Q HN 0.423 nan 8.270 nan 0.000 0.441 82 V N 1.088 121.019 119.914 0.027 0.000 3.098 82 V HA 0.378 4.498 4.120 0.000 0.000 0.294 82 V C -1.798 174.336 176.094 0.067 0.000 1.351 82 V CA -0.406 61.917 62.300 0.039 0.000 0.999 82 V CB 2.496 34.341 31.823 0.038 0.000 1.104 82 V HN 0.826 nan 8.190 nan 0.000 0.438 83 E N 3.118 123.356 120.200 0.064 0.000 2.244 83 E HA 0.875 5.225 4.350 0.000 0.000 0.266 83 E C -0.671 175.971 176.600 0.070 0.000 0.914 83 E CA -0.579 55.880 56.400 0.098 0.000 0.794 83 E CB 2.397 32.142 29.700 0.075 0.000 1.210 83 E HN 1.096 nan 8.360 nan 0.000 0.414 84 A N 0.951 123.830 122.820 0.098 0.000 2.599 84 A HA 0.500 4.820 4.320 0.000 0.000 0.290 84 A C -0.947 176.641 177.584 0.006 0.000 1.101 84 A CA -0.775 51.244 52.037 -0.029 0.000 0.674 84 A CB 1.633 20.518 19.000 -0.192 0.000 1.277 84 A HN 0.423 nan 8.150 nan 0.000 0.419 85 T N 1.982 116.497 114.554 -0.066 0.000 2.738 85 T HA 0.469 4.819 4.350 0.000 0.000 0.294 85 T C -0.338 174.315 174.700 -0.078 0.000 0.914 85 T CA 0.672 62.768 62.100 -0.006 0.000 1.052 85 T CB -0.934 67.922 68.868 -0.021 0.000 0.897 85 T HN 0.310 nan 8.240 nan 0.000 0.522 86 F N 3.341 123.279 119.950 -0.020 0.000 2.362 86 F HA 0.306 4.833 4.527 0.000 0.000 0.311 86 F C -1.037 174.752 175.800 -0.018 0.000 1.161 86 F CA -2.286 55.702 58.000 -0.021 0.000 1.085 86 F CB 0.320 39.310 39.000 -0.017 0.000 1.311 86 F HN 0.349 nan 8.300 nan 0.000 0.524 87 P HA -0.143 nan 4.420 nan 0.000 0.219 87 P C 0.058 177.409 177.300 0.085 0.000 1.146 87 P CA 1.403 64.557 63.100 0.090 0.000 0.808 87 P CB -0.005 31.741 31.700 0.077 0.000 0.779 88 D N -1.333 119.134 120.400 0.113 0.000 2.722 88 D HA 0.279 4.919 4.640 0.000 0.000 0.239 88 D C 0.888 177.229 176.300 0.068 0.000 1.249 88 D CA -0.227 53.812 54.000 0.064 0.000 0.830 88 D CB -0.563 40.254 40.800 0.028 0.000 1.025 88 D HN 0.115 nan 8.370 nan 0.000 0.486 89 G N 0.089 108.947 108.800 0.097 0.000 2.698 89 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 89 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 89 G C -0.424 174.565 174.900 0.148 0.000 1.345 89 G CA -0.478 44.675 45.100 0.089 0.000 0.871 89 G HN 0.262 nan 8.290 nan 0.000 0.540 90 S N 1.422 117.188 115.700 0.110 0.000 2.533 90 S HA 0.517 4.987 4.470 0.000 0.000 0.282 90 S C 0.293 174.964 174.600 0.118 0.000 1.304 90 S CA 0.036 58.319 58.200 0.138 0.000 1.063 90 S CB 0.861 64.107 63.200 0.077 0.000 0.881 90 S HN 0.637 nan 8.310 nan 0.000 0.493 91 K N 1.554 122.067 120.400 0.187 0.000 2.477 91 K HA 0.457 4.777 4.320 0.000 0.000 0.255 91 K C -1.151 175.505 176.600 0.094 0.000 0.952 91 K CA -0.872 55.416 56.287 0.003 0.000 0.826 91 K CB 2.005 34.255 32.500 -0.416 0.000 1.331 91 K HN 0.451 nan 8.250 nan 0.000 0.437 92 L N 1.250 122.482 121.223 0.016 0.000 2.282 92 L HA 0.450 4.790 4.340 0.000 0.000 0.288 92 L C -1.138 175.749 176.870 0.030 0.000 1.033 92 L CA -0.457 54.409 54.840 0.043 0.000 0.807 92 L CB 1.519 43.589 42.059 0.017 0.000 1.209 92 L HN 0.296 nan 8.230 nan 0.000 0.423 93 V N 4.221 124.179 119.914 0.073 0.000 2.384 93 V HA 0.526 4.646 4.120 0.000 0.000 0.287 93 V C -0.019 176.082 176.094 0.012 0.000 1.020 93 V CA -0.388 61.950 62.300 0.062 0.000 0.850 93 V CB 1.595 33.502 31.823 0.140 0.000 0.987 93 V HN 0.877 nan 8.190 nan 0.000 0.436 94 T N 4.530 119.064 114.554 -0.033 0.000 2.786 94 T HA 0.507 4.857 4.350 0.000 0.000 0.283 94 T C -0.364 174.226 174.700 -0.183 0.000 0.992 94 T CA -0.354 61.661 62.100 -0.141 0.000 0.954 94 T CB 1.487 70.233 68.868 -0.202 0.000 0.934 94 T HN 0.328 nan 8.240 nan 0.000 0.440 95 V N 5.444 125.249 119.914 -0.182 0.000 2.311 95 V HA 0.277 4.397 4.120 0.000 0.000 0.275 95 V C 0.082 176.071 176.094 -0.176 0.000 1.022 95 V CA -0.936 61.295 62.300 -0.114 0.000 0.830 95 V CB 0.348 32.149 31.823 -0.037 0.000 1.012 95 V HN 0.835 nan 8.190 nan 0.000 0.452 96 H N 5.212 124.282 119.070 0.001 0.000 2.646 96 H HA 0.239 4.795 4.556 0.000 0.000 0.325 96 H C 0.522 175.841 175.328 -0.015 0.000 1.075 96 H CA -0.157 55.890 56.048 -0.002 0.000 1.421 96 H CB 0.733 30.495 29.762 0.000 0.000 1.461 96 H HN 0.663 nan 8.280 nan 0.000 0.525 97 N N 2.821 121.581 118.700 0.099 0.000 2.669 97 N HA -0.145 4.595 4.740 0.000 0.000 0.266 97 N C -1.675 173.834 175.510 -0.002 0.000 1.024 97 N CA 0.225 53.301 53.050 0.044 0.000 0.766 97 N CB -0.540 37.972 38.487 0.042 0.000 0.898 97 N HN 0.583 nan 8.380 nan 0.000 0.548 98 P HA -0.109 nan 4.420 nan 0.000 0.218 98 P C 0.646 177.899 177.300 -0.077 0.000 1.148 98 P CA 1.155 64.218 63.100 -0.062 0.000 0.822 98 P CB 0.432 32.100 31.700 -0.052 0.000 0.784 99 I N 1.310 121.855 120.570 -0.042 0.000 2.378 99 I HA 0.354 4.524 4.170 0.000 0.000 0.291 99 I C 0.632 176.736 176.117 -0.021 0.000 0.992 99 I CA -1.062 60.217 61.300 -0.035 0.000 1.154 99 I CB 1.443 39.433 38.000 -0.018 0.000 1.315 99 I HN -0.147 nan 8.210 nan 0.000 0.448 100 I N 0.000 120.557 120.570 -0.021 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 100 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494