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 1ie7_1_A DATA FIRST_RESID 2 DATA SEQUENCE HLNPAEKEKL QIFLASELLL RRKARGLKLN YPEAVAIITS FIMEGARDGK DATA SEQUENCE TVAMLMEEGK HVLTRDDVME GVPEMIDDIQ AEATFPDGTK LVTVHNPIS 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.323 175.328 -0.009 0.000 0.993 2 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 2 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 3 L N 1.931 123.183 121.223 0.049 0.000 2.455 3 L HA 0.088 4.428 4.340 0.000 0.000 0.272 3 L C 0.848 177.729 176.870 0.019 0.000 1.174 3 L CA -0.076 54.782 54.840 0.029 0.000 0.869 3 L CB 0.218 42.283 42.059 0.010 0.000 1.130 3 L HN 0.480 nan 8.230 nan 0.000 0.474 4 N N 4.265 122.979 118.700 0.023 0.000 2.448 4 N HA 0.355 5.095 4.740 0.000 0.000 0.274 4 N C -2.213 173.304 175.510 0.010 0.000 1.239 4 N CA -1.985 51.075 53.050 0.017 0.000 0.982 4 N CB -0.115 38.385 38.487 0.022 0.000 1.199 4 N HN 0.089 nan 8.380 nan 0.000 0.576 5 P HA -0.090 nan 4.420 nan 0.000 0.215 5 P C 1.016 178.322 177.300 0.010 0.000 1.157 5 P CA 2.439 65.544 63.100 0.008 0.000 0.868 5 P CB -0.208 31.497 31.700 0.009 0.000 0.788 6 A N -0.211 122.615 122.820 0.011 0.000 1.930 6 A HA -0.218 4.102 4.320 0.000 0.000 0.217 6 A C 2.147 179.737 177.584 0.009 0.000 1.175 6 A CA 1.623 53.667 52.037 0.012 0.000 0.627 6 A CB -1.177 17.831 19.000 0.012 0.000 0.815 6 A HN 0.181 nan 8.150 nan 0.000 0.443 7 E N -0.151 120.053 120.200 0.006 0.000 2.077 7 E HA -0.189 4.161 4.350 0.000 0.000 0.193 7 E C 2.056 178.659 176.600 0.005 0.000 0.989 7 E CA 1.426 57.827 56.400 0.001 0.000 0.800 7 E CB -0.121 29.578 29.700 -0.001 0.000 0.746 7 E HN 0.590 nan 8.360 nan 0.000 0.452 8 K N 0.808 121.214 120.400 0.009 0.000 2.026 8 K HA -0.157 4.163 4.320 0.000 0.000 0.208 8 K C 2.118 178.729 176.600 0.019 0.000 1.048 8 K CA 1.316 57.610 56.287 0.012 0.000 0.929 8 K CB -0.027 32.479 32.500 0.010 0.000 0.713 8 K HN 0.118 nan 8.250 nan 0.000 0.439 9 E N 0.869 121.080 120.200 0.017 0.000 2.058 9 E HA -0.209 4.141 4.350 0.000 0.000 0.194 9 E C 1.831 178.448 176.600 0.028 0.000 0.997 9 E CA 1.279 57.692 56.400 0.021 0.000 0.801 9 E CB -0.021 29.690 29.700 0.019 0.000 0.746 9 E HN 0.258 nan 8.360 nan 0.000 0.450 10 K N 0.551 120.966 120.400 0.026 0.000 2.365 10 K HA -0.027 4.293 4.320 0.000 0.000 0.199 10 K C 2.118 178.752 176.600 0.056 0.000 1.045 10 K CA 0.257 56.563 56.287 0.032 0.000 0.962 10 K CB 0.002 32.510 32.500 0.014 0.000 0.759 10 K HN 0.097 nan 8.250 nan 0.000 0.469 11 L N 1.044 122.300 121.223 0.054 0.000 2.127 11 L HA -0.236 4.104 4.340 0.000 0.000 0.211 11 L C 2.317 179.271 176.870 0.139 0.000 1.089 11 L CA 1.081 55.980 54.840 0.097 0.000 0.757 11 L CB -0.251 41.850 42.059 0.070 0.000 0.899 11 L HN 0.230 nan 8.230 nan 0.000 0.434 12 Q N -0.395 119.454 119.800 0.082 0.000 2.230 12 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 12 Q C 2.243 178.275 176.000 0.053 0.000 0.963 12 Q CA 1.208 57.046 55.803 0.059 0.000 0.866 12 Q CB -0.043 28.716 28.738 0.035 0.000 0.931 12 Q HN 0.585 nan 8.270 nan 0.000 0.452 13 I N 0.063 120.674 120.570 0.069 0.000 2.163 13 I HA -0.256 3.914 4.170 0.000 0.000 0.240 13 I C 2.150 178.321 176.117 0.090 0.000 1.081 13 I CA 1.042 62.379 61.300 0.060 0.000 1.353 13 I CB -0.414 37.624 38.000 0.063 0.000 1.054 13 I HN 0.049 nan 8.210 nan 0.000 0.407 14 F N 1.822 121.766 119.950 -0.010 0.000 1.993 14 F HA -0.331 4.196 4.527 -0.000 0.000 0.297 14 F C 2.332 178.128 175.800 -0.007 0.000 1.177 14 F CA 1.869 59.863 58.000 -0.010 0.000 1.182 14 F CB -0.814 38.177 39.000 -0.015 0.000 0.958 14 F HN -0.041 nan 8.300 nan 0.000 0.496 15 L N 1.607 122.810 121.223 -0.033 0.000 2.064 15 L HA -0.373 3.967 4.340 0.000 0.000 0.234 15 L C 2.397 179.148 176.870 -0.199 0.000 1.103 15 L CA 2.944 57.677 54.840 -0.179 0.000 0.824 15 L CB -1.827 40.210 42.059 -0.036 0.000 0.919 15 L HN 0.406 nan 8.230 nan 0.000 0.447 16 A N -1.720 121.043 122.820 -0.096 0.000 1.948 16 A HA -0.292 4.028 4.320 0.000 0.000 0.220 16 A C 2.526 180.045 177.584 -0.108 0.000 1.177 16 A CA 2.630 54.618 52.037 -0.083 0.000 0.636 16 A CB -1.251 17.723 19.000 -0.043 0.000 0.815 16 A HN 0.710 nan 8.150 nan 0.000 0.449 17 S N -0.877 114.749 115.700 -0.124 0.000 2.402 17 S HA -0.147 4.323 4.470 0.000 0.000 0.229 17 S C 1.875 176.371 174.600 -0.173 0.000 1.021 17 S CA 1.383 59.517 58.200 -0.110 0.000 0.974 17 S CB -0.372 62.799 63.200 -0.048 0.000 0.800 17 S HN 0.569 nan 8.310 nan 0.000 0.484 18 E N 0.922 120.927 120.200 -0.326 0.000 2.077 18 E HA -0.107 4.243 4.350 0.000 0.000 0.193 18 E C 2.078 178.574 176.600 -0.173 0.000 0.989 18 E CA 0.962 57.175 56.400 -0.311 0.000 0.800 18 E CB -0.577 28.826 29.700 -0.494 0.000 0.746 18 E HN 0.522 nan 8.360 nan 0.000 0.452 19 L N 0.791 121.922 121.223 -0.154 0.000 2.017 19 L HA -0.141 4.199 4.340 0.000 0.000 0.208 19 L C 2.357 179.185 176.870 -0.070 0.000 1.073 19 L CA 1.250 56.033 54.840 -0.094 0.000 0.745 19 L CB -0.551 41.461 42.059 -0.080 0.000 0.894 19 L HN 0.079 nan 8.230 nan 0.000 0.432 20 L N -0.844 120.337 121.223 -0.070 0.000 2.046 20 L HA -0.177 4.163 4.340 0.000 0.000 0.208 20 L C 2.297 179.140 176.870 -0.044 0.000 1.077 20 L CA 1.748 56.557 54.840 -0.051 0.000 0.747 20 L CB -0.510 41.518 42.059 -0.051 0.000 0.896 20 L HN 0.296 nan 8.230 nan 0.000 0.432 21 L N -1.114 120.078 121.223 -0.050 0.000 2.083 21 L HA -0.204 4.136 4.340 0.000 0.000 0.209 21 L C 2.720 179.572 176.870 -0.031 0.000 1.083 21 L CA 1.188 56.007 54.840 -0.034 0.000 0.752 21 L CB -0.463 41.576 42.059 -0.032 0.000 0.899 21 L HN 0.222 nan 8.230 nan 0.000 0.433 22 R N -0.210 120.266 120.500 -0.040 0.000 2.075 22 R HA -0.115 4.225 4.340 0.000 0.000 0.232 22 R C 2.447 178.733 176.300 -0.024 0.000 1.126 22 R CA 1.196 57.278 56.100 -0.030 0.000 0.963 22 R CB -0.239 30.039 30.300 -0.036 0.000 0.858 22 R HN 0.345 nan 8.270 nan 0.000 0.435 23 R N 0.702 121.187 120.500 -0.026 0.000 2.081 23 R HA -0.150 4.190 4.340 0.000 0.000 0.235 23 R C 2.285 178.576 176.300 -0.015 0.000 1.131 23 R CA 1.484 57.572 56.100 -0.019 0.000 0.960 23 R CB -0.260 30.029 30.300 -0.019 0.000 0.856 23 R HN 0.131 nan 8.270 nan 0.000 0.436 24 K N 0.859 121.249 120.400 -0.017 0.000 2.097 24 K HA -0.095 4.225 4.320 0.000 0.000 0.206 24 K C 1.968 178.563 176.600 -0.009 0.000 1.049 24 K CA 1.394 57.673 56.287 -0.013 0.000 0.933 24 K CB -0.067 32.425 32.500 -0.014 0.000 0.717 24 K HN 0.192 nan 8.250 nan 0.000 0.442 25 A N 1.745 124.560 122.820 -0.010 0.000 2.119 25 A HA -0.109 4.211 4.320 0.000 0.000 0.217 25 A C 1.619 179.199 177.584 -0.006 0.000 1.153 25 A CA 0.951 52.984 52.037 -0.006 0.000 0.692 25 A CB -0.387 18.610 19.000 -0.006 0.000 0.799 25 A HN 0.495 nan 8.150 nan 0.000 0.458 26 R N -1.535 118.961 120.500 -0.008 0.000 2.388 26 R HA 0.369 4.709 4.340 0.000 0.000 0.247 26 R C 0.972 177.269 176.300 -0.005 0.000 0.931 26 R CA 0.637 56.733 56.100 -0.006 0.000 1.082 26 R CB -0.310 29.986 30.300 -0.007 0.000 1.135 26 R HN 0.625 nan 8.270 nan 0.000 0.525 27 G N 1.116 109.913 108.800 -0.005 0.000 2.163 27 G HA2 -0.204 3.756 3.960 0.000 0.000 0.213 27 G HA3 -0.204 3.756 3.960 0.000 0.000 0.213 27 G C -0.056 174.842 174.900 -0.004 0.000 0.991 27 G CA -0.426 44.672 45.100 -0.004 0.000 0.653 27 G HN 0.162 nan 8.290 nan 0.000 0.518 28 L N 1.036 122.256 121.223 -0.005 0.000 2.371 28 L HA 0.435 4.775 4.340 0.000 0.000 0.272 28 L C 0.609 177.476 176.870 -0.004 0.000 1.124 28 L CA -0.863 53.974 54.840 -0.004 0.000 0.816 28 L CB 0.627 42.683 42.059 -0.005 0.000 1.129 28 L HN -0.133 nan 8.230 nan 0.000 0.448 29 K N 3.831 124.230 120.400 -0.001 0.000 2.416 29 K HA 0.297 4.617 4.320 0.000 0.000 0.283 29 K C -0.300 176.300 176.600 0.000 0.000 1.037 29 K CA 0.079 56.366 56.287 -0.000 0.000 0.995 29 K CB 0.450 32.952 32.500 0.003 0.000 0.938 29 K HN 0.436 nan 8.250 nan 0.000 0.475 30 L N 3.157 124.378 121.223 -0.003 0.000 2.436 30 L HA 0.087 4.427 4.340 0.000 0.000 0.265 30 L C 1.153 178.028 176.870 0.008 0.000 1.168 30 L CA -0.590 54.247 54.840 -0.005 0.000 0.815 30 L CB 0.343 42.392 42.059 -0.018 0.000 1.109 30 L HN 0.692 nan 8.230 nan 0.000 0.462 31 N N 0.318 119.027 118.700 0.015 0.000 2.593 31 N HA -0.012 4.728 4.740 0.000 0.000 0.304 31 N C 0.659 176.206 175.510 0.063 0.000 1.296 31 N CA -0.316 52.763 53.050 0.049 0.000 0.950 31 N CB -0.044 38.477 38.487 0.057 0.000 1.127 31 N HN 0.574 nan 8.380 nan 0.000 0.587 32 Y N 0.170 120.465 120.300 -0.008 0.000 2.114 32 Y HA 0.048 4.598 4.550 0.000 0.000 0.284 32 Y C -0.929 174.967 175.900 -0.007 0.000 1.143 32 Y CA 2.078 60.173 58.100 -0.008 0.000 1.135 32 Y CB -1.147 37.309 38.460 -0.006 0.000 0.980 32 Y HN 0.452 nan 8.280 nan 0.000 0.499 33 P HA -0.120 nan 4.420 nan 0.000 0.217 33 P C 0.931 178.148 177.300 -0.139 0.000 1.151 33 P CA 1.859 64.881 63.100 -0.130 0.000 0.828 33 P CB 0.014 31.734 31.700 0.033 0.000 0.788 34 E N 0.217 120.368 120.200 -0.081 0.000 2.051 34 E HA -0.119 4.231 4.350 0.000 0.000 0.192 34 E C 2.271 178.815 176.600 -0.093 0.000 0.991 34 E CA 1.341 57.700 56.400 -0.068 0.000 0.799 34 E CB -0.548 29.129 29.700 -0.039 0.000 0.748 34 E HN 0.140 nan 8.360 nan 0.000 0.449 35 A N 0.654 123.403 122.820 -0.117 0.000 1.933 35 A HA -0.139 4.181 4.320 0.000 0.000 0.218 35 A C 2.455 179.944 177.584 -0.158 0.000 1.175 35 A CA 1.128 53.092 52.037 -0.122 0.000 0.628 35 A CB -0.563 18.369 19.000 -0.113 0.000 0.814 35 A HN 0.125 nan 8.150 nan 0.000 0.444 36 V N -0.086 119.672 119.914 -0.259 0.000 2.358 36 V HA -0.237 3.883 4.120 0.000 0.000 0.246 36 V C 3.056 179.076 176.094 -0.123 0.000 1.047 36 V CA 1.816 63.974 62.300 -0.237 0.000 1.035 36 V CB -1.310 30.285 31.823 -0.380 0.000 0.658 36 V HN 0.613 nan 8.190 nan 0.000 0.452 37 A N -0.010 122.744 122.820 -0.110 0.000 1.892 37 A HA -0.236 4.084 4.320 0.000 0.000 0.218 37 A C 2.214 179.785 177.584 -0.021 0.000 1.188 37 A CA 2.258 54.261 52.037 -0.056 0.000 0.631 37 A CB -0.585 18.383 19.000 -0.053 0.000 0.822 37 A HN 0.498 nan 8.150 nan 0.000 0.447 38 I N -0.706 119.848 120.570 -0.027 0.000 2.202 38 I HA -0.227 3.943 4.170 0.000 0.000 0.242 38 I C 2.291 178.438 176.117 0.050 0.000 1.091 38 I CA 1.353 62.656 61.300 0.005 0.000 1.368 38 I CB -0.200 37.790 38.000 -0.018 0.000 1.058 38 I HN 0.307 nan 8.210 nan 0.000 0.410 39 I N -0.130 120.444 120.570 0.006 0.000 2.353 39 I HA -0.231 3.939 4.170 0.000 0.000 0.248 39 I C 2.433 178.609 176.117 0.099 0.000 1.119 39 I CA 1.263 62.582 61.300 0.031 0.000 1.417 39 I CB -0.496 37.480 38.000 -0.041 0.000 1.078 39 I HN 0.189 nan 8.210 nan 0.000 0.421 40 T N -0.477 114.107 114.554 0.050 0.000 2.746 40 T HA -0.205 4.145 4.350 0.000 0.000 0.267 40 T C 2.106 176.858 174.700 0.088 0.000 1.039 40 T CA 1.893 64.028 62.100 0.058 0.000 1.142 40 T CB -0.271 68.610 68.868 0.022 0.000 0.866 40 T HN 0.301 nan 8.240 nan 0.000 0.444 41 S N 0.383 116.144 115.700 0.102 0.000 2.383 41 S HA -0.071 4.399 4.470 0.000 0.000 0.227 41 S C 1.748 176.423 174.600 0.125 0.000 1.026 41 S CA 0.807 59.080 58.200 0.121 0.000 0.981 41 S CB -0.601 62.694 63.200 0.158 0.000 0.818 41 S HN 0.475 nan 8.310 nan 0.000 0.472 42 F N 2.037 122.002 119.950 0.024 0.000 2.091 42 F HA -0.105 4.422 4.527 0.000 0.000 0.299 42 F C 1.798 177.602 175.800 0.007 0.000 1.103 42 F CA 1.810 59.821 58.000 0.019 0.000 1.228 42 F CB -0.343 38.667 39.000 0.016 0.000 0.984 42 F HN 0.231 nan 8.300 nan 0.000 0.477 43 I N -0.186 120.485 120.570 0.168 0.000 2.179 43 I HA -0.374 3.796 4.170 0.000 0.000 0.242 43 I C 2.510 178.576 176.117 -0.084 0.000 1.088 43 I CA 1.678 63.023 61.300 0.075 0.000 1.357 43 I CB -0.493 37.583 38.000 0.127 0.000 1.051 43 I HN 0.235 nan 8.210 nan 0.000 0.409 44 M N -0.181 119.379 119.600 -0.066 0.000 2.132 44 M HA -0.175 4.305 4.480 0.000 0.000 0.263 44 M C 2.261 178.434 176.300 -0.211 0.000 1.065 44 M CA 1.536 56.758 55.300 -0.130 0.000 1.122 44 M CB -0.377 32.186 32.600 -0.061 0.000 1.365 44 M HN 0.138 nan 8.290 nan 0.000 0.411 45 E N 0.122 120.207 120.200 -0.193 0.000 2.110 45 E HA -0.098 4.252 4.350 0.000 0.000 0.193 45 E C 2.088 178.508 176.600 -0.301 0.000 0.988 45 E CA 1.432 57.697 56.400 -0.225 0.000 0.804 45 E CB -0.649 28.948 29.700 -0.173 0.000 0.745 45 E HN 0.590 nan 8.360 nan 0.000 0.458 46 G N 1.188 109.750 108.800 -0.397 0.000 2.422 46 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 46 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 46 G C 1.738 176.457 174.900 -0.302 0.000 1.146 46 G CA 1.150 46.028 45.100 -0.369 0.000 0.769 46 G HN 0.395 nan 8.290 nan 0.000 0.547 47 A N 0.785 123.334 122.820 -0.451 0.000 1.930 47 A HA 0.027 4.347 4.320 0.000 0.000 0.217 47 A C 2.311 179.569 177.584 -0.543 0.000 1.175 47 A CA 1.995 53.506 52.037 -0.876 0.000 0.627 47 A CB -0.348 17.760 19.000 -1.488 0.000 0.815 47 A HN 0.330 nan 8.150 nan 0.000 0.443 48 R N 0.505 120.783 120.500 -0.370 0.000 2.115 48 R HA -0.091 4.249 4.340 0.000 0.000 0.230 48 R C 0.809 177.002 176.300 -0.179 0.000 1.111 48 R CA 1.784 57.738 56.100 -0.243 0.000 0.976 48 R CB -0.501 29.675 30.300 -0.206 0.000 0.870 48 R HN 0.417 nan 8.270 nan 0.000 0.445 49 D N -0.880 119.413 120.400 -0.178 0.000 2.348 49 D HA 0.082 4.722 4.640 0.000 0.000 0.216 49 D C 0.892 177.144 176.300 -0.080 0.000 0.970 49 D CA 1.340 55.268 54.000 -0.119 0.000 0.889 49 D CB 0.248 40.977 40.800 -0.119 0.000 0.912 49 D HN 0.498 nan 8.370 nan 0.000 0.524 50 G N 0.838 109.589 108.800 -0.082 0.000 2.144 50 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 50 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 50 G C 0.338 175.272 174.900 0.058 0.000 0.988 50 G CA -0.182 44.917 45.100 -0.002 0.000 0.659 50 G HN 0.285 nan 8.290 nan 0.000 0.522 51 K N 0.918 121.345 120.400 0.045 0.000 2.187 51 K HA 0.461 4.781 4.320 0.000 0.000 0.247 51 K C 1.363 178.101 176.600 0.229 0.000 1.019 51 K CA 0.592 56.940 56.287 0.102 0.000 0.893 51 K CB 0.282 32.823 32.500 0.068 0.000 1.025 51 K HN 0.390 nan 8.250 nan 0.000 0.500 52 T N -2.788 111.866 114.554 0.168 0.000 2.847 52 T HA 0.117 4.467 4.350 0.000 0.000 0.279 52 T C 1.391 176.172 174.700 0.136 0.000 0.984 52 T CA -0.977 61.198 62.100 0.125 0.000 0.988 52 T CB 1.043 69.938 68.868 0.044 0.000 1.040 52 T HN 0.176 nan 8.240 nan 0.000 0.528 53 V N 1.315 121.187 119.914 -0.070 0.000 2.343 53 V HA -0.093 4.027 4.120 0.000 0.000 0.247 53 V C 3.069 179.182 176.094 0.032 0.000 1.051 53 V CA 2.291 64.548 62.300 -0.072 0.000 1.036 53 V CB -1.547 30.137 31.823 -0.231 0.000 0.654 53 V HN 1.071 nan 8.190 nan 0.000 0.451 54 A N -0.788 122.043 122.820 0.018 0.000 1.933 54 A HA -0.221 4.099 4.320 0.000 0.000 0.218 54 A C 2.219 179.849 177.584 0.077 0.000 1.175 54 A CA 2.067 54.129 52.037 0.043 0.000 0.628 54 A CB -0.463 18.552 19.000 0.025 0.000 0.814 54 A HN 0.500 nan 8.150 nan 0.000 0.444 55 M N -0.701 118.953 119.600 0.091 0.000 2.117 55 M HA -0.087 4.393 4.480 0.000 0.000 0.262 55 M C 1.943 178.338 176.300 0.157 0.000 1.065 55 M CA 1.371 56.740 55.300 0.115 0.000 1.114 55 M CB -0.391 32.276 32.600 0.112 0.000 1.361 55 M HN 0.358 nan 8.290 nan 0.000 0.408 56 L N -0.861 120.468 121.223 0.176 0.000 2.240 56 L HA -0.105 4.235 4.340 0.000 0.000 0.211 56 L C 2.402 179.387 176.870 0.191 0.000 1.106 56 L CA 0.682 55.659 54.840 0.228 0.000 0.793 56 L CB -0.422 41.778 42.059 0.236 0.000 0.927 56 L HN 0.366 nan 8.230 nan 0.000 0.446 57 M N -0.531 119.154 119.600 0.143 0.000 2.159 57 M HA -0.189 4.291 4.480 0.000 0.000 0.263 57 M C 2.008 178.370 176.300 0.104 0.000 1.063 57 M CA 1.755 57.127 55.300 0.119 0.000 1.110 57 M CB -0.289 32.378 32.600 0.111 0.000 1.374 57 M HN 0.234 nan 8.290 nan 0.000 0.411 58 E N 0.224 120.493 120.200 0.115 0.000 2.033 58 E HA -0.139 4.211 4.350 0.000 0.000 0.189 58 E C 1.852 178.540 176.600 0.147 0.000 0.979 58 E CA 0.968 57.441 56.400 0.121 0.000 0.802 58 E CB -0.164 29.619 29.700 0.139 0.000 0.763 58 E HN 0.541 nan 8.360 nan 0.000 0.449 59 E N 0.611 120.925 120.200 0.192 0.000 2.150 59 E HA -0.110 4.240 4.350 0.000 0.000 0.193 59 E C 2.150 178.752 176.600 0.005 0.000 0.985 59 E CA 0.751 57.274 56.400 0.205 0.000 0.814 59 E CB -0.175 29.736 29.700 0.352 0.000 0.752 59 E HN 0.324 nan 8.360 nan 0.000 0.466 60 G N 1.308 110.123 108.800 0.025 0.000 2.498 60 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 60 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 60 G C 1.329 176.120 174.900 -0.183 0.000 1.119 60 G CA 0.330 45.370 45.100 -0.100 0.000 0.766 60 G HN 0.126 nan 8.290 nan 0.000 0.552 61 K N -0.097 120.162 120.400 -0.235 0.000 2.487 61 K HA 0.076 4.396 4.320 0.000 0.000 0.192 61 K C 0.749 176.967 176.600 -0.636 0.000 1.027 61 K CA 0.265 56.310 56.287 -0.403 0.000 1.054 61 K CB 0.124 32.355 32.500 -0.449 0.000 0.824 61 K HN 0.383 nan 8.250 nan 0.000 0.510 62 H N -1.360 117.639 119.070 -0.118 0.000 3.078 62 H HA 0.111 4.667 4.556 0.000 0.000 0.263 62 H C 1.478 176.697 175.328 -0.182 0.000 1.177 62 H CA -0.033 55.946 56.048 -0.116 0.000 1.128 62 H CB 0.658 30.373 29.762 -0.079 0.000 1.623 62 H HN -0.105 nan 8.280 nan 0.000 0.592 63 V N 0.757 120.535 119.914 -0.227 0.000 2.379 63 V HA -0.047 4.073 4.120 0.000 0.000 0.245 63 V C 1.080 177.082 176.094 -0.154 0.000 1.044 63 V CA 1.270 63.387 62.300 -0.305 0.000 1.036 63 V CB 0.138 31.650 31.823 -0.518 0.000 0.664 63 V HN 0.122 nan 8.190 nan 0.000 0.453 64 L N -0.062 121.088 121.223 -0.121 0.000 2.381 64 L HA 0.542 4.882 4.340 0.000 0.000 0.268 64 L C -0.031 176.808 176.870 -0.051 0.000 0.997 64 L CA -0.320 54.476 54.840 -0.072 0.000 0.818 64 L CB 2.242 44.259 42.059 -0.070 0.000 1.310 64 L HN 0.227 nan 8.230 nan 0.000 0.416 65 T N -2.606 111.932 114.554 -0.027 0.000 2.938 65 T HA 0.375 4.725 4.350 0.000 0.000 0.285 65 T C 0.952 175.645 174.700 -0.011 0.000 1.028 65 T CA -0.880 61.212 62.100 -0.014 0.000 1.005 65 T CB 1.468 70.338 68.868 0.003 0.000 1.157 65 T HN 0.716 nan 8.240 nan 0.000 0.550 66 R N 0.437 120.934 120.500 -0.005 0.000 2.120 66 R HA -0.078 4.262 4.340 0.000 0.000 0.234 66 R C 1.495 177.795 176.300 0.000 0.000 1.123 66 R CA 1.898 57.997 56.100 -0.001 0.000 0.975 66 R CB -0.918 29.384 30.300 0.003 0.000 0.866 66 R HN 0.766 nan 8.270 nan 0.000 0.446 67 D N 0.730 121.130 120.400 0.000 0.000 2.348 67 D HA -0.123 4.517 4.640 0.000 0.000 0.216 67 D C 0.820 177.119 176.300 -0.002 0.000 0.970 67 D CA 0.750 54.750 54.000 0.000 0.000 0.889 67 D CB 0.006 40.807 40.800 0.001 0.000 0.912 67 D HN 0.197 nan 8.370 nan 0.000 0.524 68 D N -0.139 120.258 120.400 -0.005 0.000 2.333 68 D HA 0.025 4.665 4.640 0.000 0.000 0.208 68 D C 0.830 177.126 176.300 -0.007 0.000 0.984 68 D CA 0.483 54.478 54.000 -0.008 0.000 0.873 68 D CB 0.741 41.531 40.800 -0.016 0.000 0.935 68 D HN 0.307 nan 8.370 nan 0.000 0.521 69 V N -2.854 117.058 119.914 -0.003 0.000 3.126 69 V HA 0.495 4.615 4.120 0.000 0.000 0.314 69 V C 0.185 176.284 176.094 0.009 0.000 1.138 69 V CA -1.239 61.062 62.300 0.002 0.000 1.034 69 V CB 2.038 33.863 31.823 0.003 0.000 1.075 69 V HN -0.237 nan 8.190 nan 0.000 0.442 70 M N 1.475 121.085 119.600 0.017 0.000 2.232 70 M HA 0.267 4.748 4.480 0.000 0.000 0.321 70 M C 0.524 176.836 176.300 0.020 0.000 1.101 70 M CA 0.261 55.572 55.300 0.018 0.000 1.181 70 M CB 0.265 32.880 32.600 0.025 0.000 1.432 70 M HN 0.968 nan 8.290 nan 0.000 0.457 71 E N 0.561 120.770 120.200 0.015 0.000 2.481 71 E HA 0.035 4.385 4.350 0.000 0.000 0.263 71 E C 0.981 177.591 176.600 0.018 0.000 0.992 71 E CA 1.058 57.466 56.400 0.014 0.000 0.938 71 E CB 0.220 29.926 29.700 0.009 0.000 0.933 71 E HN 0.791 nan 8.360 nan 0.000 0.453 72 G N 2.464 111.275 108.800 0.018 0.000 2.284 72 G HA2 -0.343 3.617 3.960 0.000 0.000 0.247 72 G HA3 -0.343 3.617 3.960 0.000 0.000 0.247 72 G C 0.920 175.842 174.900 0.037 0.000 1.012 72 G CA 0.295 45.407 45.100 0.019 0.000 0.618 72 G HN 0.490 nan 8.290 nan 0.000 0.521 73 V N 2.048 121.994 119.914 0.053 0.000 2.343 73 V HA -0.097 4.023 4.120 0.000 0.000 0.247 73 V C 0.745 176.889 176.094 0.083 0.000 1.051 73 V CA 2.731 65.088 62.300 0.094 0.000 1.036 73 V CB -1.122 30.750 31.823 0.083 0.000 0.654 73 V HN 0.414 nan 8.190 nan 0.000 0.451 74 P HA -0.112 nan 4.420 nan 0.000 0.216 74 P C 1.431 178.756 177.300 0.041 0.000 1.153 74 P CA 1.252 64.371 63.100 0.032 0.000 0.848 74 P CB 0.003 31.712 31.700 0.016 0.000 0.787 75 E N -1.237 118.986 120.200 0.037 0.000 2.204 75 E HA -0.059 4.291 4.350 0.000 0.000 0.194 75 E C 1.959 178.585 176.600 0.043 0.000 0.989 75 E CA 1.028 57.448 56.400 0.032 0.000 0.824 75 E CB -0.854 28.857 29.700 0.019 0.000 0.756 75 E HN 0.273 nan 8.360 nan 0.000 0.477 76 M N -0.166 119.473 119.600 0.065 0.000 2.319 76 M HA 0.014 4.494 4.480 0.000 0.000 0.265 76 M C 0.233 176.633 176.300 0.167 0.000 1.068 76 M CA 0.804 56.149 55.300 0.075 0.000 1.118 76 M CB 0.132 32.775 32.600 0.073 0.000 1.395 76 M HN -0.041 nan 8.290 nan 0.000 0.435 77 I N 1.174 121.848 120.570 0.173 0.000 2.282 77 I HA 0.023 4.193 4.170 0.000 0.000 0.290 77 I C 0.189 176.349 176.117 0.072 0.000 1.090 77 I CA -0.456 60.931 61.300 0.145 0.000 1.231 77 I CB 0.423 38.464 38.000 0.068 0.000 1.434 77 I HN 0.073 nan 8.210 nan 0.000 0.487 78 D N 4.161 124.601 120.400 0.068 0.000 2.137 78 D HA -0.037 4.603 4.640 0.000 0.000 0.202 78 D C 0.171 176.488 176.300 0.029 0.000 0.970 78 D CA 1.353 55.381 54.000 0.047 0.000 0.837 78 D CB 0.236 41.064 40.800 0.046 0.000 0.981 78 D HN 0.701 nan 8.370 nan 0.000 0.475 79 D N -1.459 118.942 120.400 0.001 0.000 2.639 79 D HA 0.440 5.080 4.640 0.000 0.000 0.271 79 D C -1.027 175.236 176.300 -0.061 0.000 1.254 79 D CA -0.657 53.303 54.000 -0.067 0.000 0.810 79 D CB 1.257 41.953 40.800 -0.174 0.000 1.351 79 D HN -0.151 nan 8.370 nan 0.000 0.427 80 I N 0.019 120.535 120.570 -0.090 0.000 2.533 80 I HA 0.324 4.494 4.170 0.000 0.000 0.290 80 I C -0.949 175.131 176.117 -0.062 0.000 1.056 80 I CA -0.668 60.597 61.300 -0.059 0.000 1.057 80 I CB 1.967 39.937 38.000 -0.050 0.000 1.240 80 I HN 0.250 nan 8.210 nan 0.000 0.423 81 Q N 4.617 124.395 119.800 -0.036 0.000 2.353 81 Q HA 0.862 5.202 4.340 0.000 0.000 0.268 81 Q C -1.103 174.903 176.000 0.010 0.000 1.045 81 Q CA -0.766 55.025 55.803 -0.020 0.000 0.811 81 Q CB 3.062 31.787 28.738 -0.022 0.000 1.305 81 Q HN 0.739 nan 8.270 nan 0.000 0.447 82 A N 2.141 124.981 122.820 0.033 0.000 2.547 82 A HA 0.525 4.845 4.320 0.000 0.000 0.297 82 A C -1.374 176.255 177.584 0.074 0.000 1.056 82 A CA -0.762 51.303 52.037 0.046 0.000 0.688 82 A CB 1.556 20.585 19.000 0.048 0.000 1.282 82 A HN 0.668 nan 8.150 nan 0.000 0.400 83 E N 0.396 120.637 120.200 0.067 0.000 2.166 83 E HA 0.655 5.005 4.350 0.000 0.000 0.275 83 E C -0.277 176.370 176.600 0.077 0.000 0.941 83 E CA -0.501 55.956 56.400 0.093 0.000 0.784 83 E CB 2.170 31.911 29.700 0.068 0.000 1.115 83 E HN 0.919 nan 8.360 nan 0.000 0.399 84 A N 1.968 124.861 122.820 0.122 0.000 2.593 84 A HA 0.569 4.889 4.320 0.000 0.000 0.290 84 A C -0.758 176.838 177.584 0.019 0.000 1.126 84 A CA -0.745 51.282 52.037 -0.016 0.000 0.695 84 A CB 1.748 20.634 19.000 -0.189 0.000 1.290 84 A HN 0.424 nan 8.150 nan 0.000 0.414 85 T N 1.792 116.300 114.554 -0.078 0.000 2.727 85 T HA 0.521 4.871 4.350 0.000 0.000 0.298 85 T C -0.539 174.096 174.700 -0.107 0.000 0.942 85 T CA 0.471 62.569 62.100 -0.005 0.000 0.997 85 T CB -0.685 68.169 68.868 -0.023 0.000 0.917 85 T HN 0.305 nan 8.240 nan 0.000 0.487 86 F N 3.375 123.314 119.950 -0.019 0.000 2.362 86 F HA 0.331 4.858 4.527 0.000 0.000 0.311 86 F C -1.021 174.768 175.800 -0.019 0.000 1.161 86 F CA -2.169 55.819 58.000 -0.020 0.000 1.085 86 F CB 0.034 39.026 39.000 -0.013 0.000 1.311 86 F HN 0.356 nan 8.300 nan 0.000 0.524 87 P HA -0.190 nan 4.420 nan 0.000 0.216 87 P C 0.233 177.584 177.300 0.085 0.000 1.154 87 P CA 1.725 64.877 63.100 0.088 0.000 0.865 87 P CB -0.051 31.694 31.700 0.076 0.000 0.789 88 D N -1.456 119.011 120.400 0.111 0.000 2.561 88 D HA 0.301 4.941 4.640 0.000 0.000 0.232 88 D C 0.871 177.213 176.300 0.070 0.000 1.198 88 D CA -0.129 53.910 54.000 0.065 0.000 0.826 88 D CB -0.561 40.257 40.800 0.029 0.000 0.992 88 D HN 0.188 nan 8.370 nan 0.000 0.490 89 G N -0.252 108.609 108.800 0.103 0.000 2.566 89 G HA2 -0.149 3.811 3.960 0.000 0.000 0.599 89 G HA3 -0.149 3.811 3.960 0.000 0.000 0.599 89 G C -0.354 174.639 174.900 0.154 0.000 1.292 89 G CA -0.599 44.556 45.100 0.091 0.000 0.922 89 G HN 0.216 nan 8.290 nan 0.000 0.514 90 T N 2.486 117.109 114.554 0.115 0.000 2.888 90 T HA 0.522 4.872 4.350 0.000 0.000 0.301 90 T C 0.261 175.043 174.700 0.136 0.000 1.001 90 T CA 0.196 62.383 62.100 0.146 0.000 1.147 90 T CB 0.699 69.617 68.868 0.083 0.000 0.931 90 T HN 0.599 nan 8.240 nan 0.000 0.541 91 K N 1.833 122.365 120.400 0.221 0.000 2.512 91 K HA 0.480 4.800 4.320 0.000 0.000 0.263 91 K C -1.087 175.585 176.600 0.120 0.000 0.966 91 K CA -1.035 55.277 56.287 0.041 0.000 0.851 91 K CB 2.413 34.718 32.500 -0.324 0.000 1.395 91 K HN 0.377 nan 8.250 nan 0.000 0.440 92 L N 1.350 122.594 121.223 0.036 0.000 2.292 92 L HA 0.388 4.728 4.340 0.000 0.000 0.284 92 L C -1.042 175.859 176.870 0.051 0.000 1.065 92 L CA -0.411 54.463 54.840 0.057 0.000 0.806 92 L CB 1.368 43.444 42.059 0.028 0.000 1.175 92 L HN 0.307 nan 8.230 nan 0.000 0.431 93 V N 4.361 124.333 119.914 0.095 0.000 2.417 93 V HA 0.534 4.654 4.120 0.000 0.000 0.291 93 V C 0.012 176.127 176.094 0.034 0.000 1.024 93 V CA -0.425 61.928 62.300 0.088 0.000 0.861 93 V CB 1.714 33.638 31.823 0.168 0.000 0.985 93 V HN 0.878 nan 8.190 nan 0.000 0.436 94 T N 4.358 118.911 114.554 -0.002 0.000 2.807 94 T HA 0.531 4.881 4.350 0.000 0.000 0.279 94 T C -0.430 174.170 174.700 -0.167 0.000 0.993 94 T CA -0.372 61.650 62.100 -0.130 0.000 0.970 94 T CB 1.615 70.336 68.868 -0.244 0.000 0.950 94 T HN 0.329 nan 8.240 nan 0.000 0.441 95 V N 4.731 124.538 119.914 -0.178 0.000 2.313 95 V HA 0.289 4.409 4.120 0.000 0.000 0.278 95 V C -0.413 175.578 176.094 -0.171 0.000 1.017 95 V CA -0.948 61.300 62.300 -0.087 0.000 0.823 95 V CB 0.122 31.930 31.823 -0.025 0.000 1.010 95 V HN 0.864 nan 8.190 nan 0.000 0.443 96 H N 4.397 123.463 119.070 -0.006 0.000 2.646 96 H HA 0.325 4.881 4.556 0.000 0.000 0.325 96 H C 0.734 176.050 175.328 -0.021 0.000 1.075 96 H CA -0.398 55.646 56.048 -0.007 0.000 1.421 96 H CB 0.147 29.906 29.762 -0.004 0.000 1.461 96 H HN 0.626 nan 8.280 nan 0.000 0.525 97 N N 3.159 121.905 118.700 0.077 0.000 2.678 97 N HA -0.145 4.595 4.740 0.000 0.000 0.268 97 N C -1.770 173.734 175.510 -0.010 0.000 1.010 97 N CA 0.418 53.486 53.050 0.031 0.000 0.784 97 N CB -0.492 38.018 38.487 0.038 0.000 0.905 97 N HN 0.612 nan 8.380 nan 0.000 0.552 98 P HA -0.091 nan 4.420 nan 0.000 0.218 98 P C 0.631 177.877 177.300 -0.091 0.000 1.149 98 P CA 1.208 64.263 63.100 -0.075 0.000 0.817 98 P CB 0.449 32.103 31.700 -0.076 0.000 0.785 99 I N 0.047 120.584 120.570 -0.056 0.000 2.389 99 I HA 0.220 4.390 4.170 0.000 0.000 0.288 99 I C 0.292 176.392 176.117 -0.029 0.000 0.999 99 I CA -0.453 60.818 61.300 -0.049 0.000 1.129 99 I CB 1.758 39.737 38.000 -0.034 0.000 1.288 99 I HN -0.051 nan 8.210 nan 0.000 0.444 100 S N 0.000 115.682 115.700 -0.030 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 100 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517