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 1m49_1_B DATA FIRST_RESID 4 DATA SEQUENCE SSSTKKTQLQ LEHLLLDLQM ILNGINXXXX PKLTRMLTFK FYMPKKATEL DATA SEQUENCE KHLQcLEEEL KPLEEVLNLA QSXXXXXRPR DLISNINVIV LELKXXXXTF DATA SEQUENCE McEYADETAT IVEFLNRWIT FCQSIISTLT 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.599 174.600 -0.002 0.000 1.055 4 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 4 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 5 S N 1.196 116.896 115.700 -0.001 0.000 2.428 5 S HA -0.038 4.431 4.470 -0.001 0.000 0.230 5 S C 1.837 176.438 174.600 0.001 0.000 1.014 5 S CA 1.353 59.554 58.200 0.001 0.000 0.957 5 S CB -0.255 62.945 63.200 0.001 0.000 0.784 5 S HN 0.747 nan 8.310 nan 0.000 0.499 6 S N 0.650 116.350 115.700 0.000 0.000 2.395 6 S HA -0.050 4.420 4.470 -0.001 0.000 0.225 6 S C 1.950 176.550 174.600 -0.000 0.000 1.027 6 S CA 1.243 59.443 58.200 0.000 0.000 0.965 6 S CB -0.414 62.786 63.200 -0.000 0.000 0.812 6 S HN 0.560 nan 8.310 nan 0.000 0.482 7 T N 1.551 116.104 114.554 -0.002 0.000 2.812 7 T HA -0.044 4.306 4.350 -0.001 0.000 0.264 7 T C 1.836 176.535 174.700 -0.002 0.000 1.042 7 T CA 1.526 63.624 62.100 -0.004 0.000 1.140 7 T CB -0.267 68.597 68.868 -0.007 0.000 0.870 7 T HN 0.329 nan 8.240 nan 0.000 0.445 8 K N 1.922 122.322 120.400 -0.001 0.000 2.103 8 K HA -0.054 4.265 4.320 -0.001 0.000 0.207 8 K C 2.128 178.732 176.600 0.006 0.000 1.048 8 K CA 1.558 57.846 56.287 0.001 0.000 0.930 8 K CB -0.249 32.252 32.500 0.002 0.000 0.716 8 K HN 0.247 nan 8.250 nan 0.000 0.444 9 K N -0.634 119.770 120.400 0.007 0.000 2.057 9 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 9 K C 1.713 178.322 176.600 0.013 0.000 1.049 9 K CA 1.874 58.167 56.287 0.011 0.000 0.931 9 K CB -0.220 32.285 32.500 0.008 0.000 0.714 9 K HN 0.210 nan 8.250 nan 0.000 0.440 10 T N 0.943 115.503 114.554 0.008 0.000 2.777 10 T HA -0.178 4.172 4.350 -0.001 0.000 0.266 10 T C 1.740 176.447 174.700 0.011 0.000 1.040 10 T CA 1.285 63.390 62.100 0.009 0.000 1.141 10 T CB -0.109 68.760 68.868 0.002 0.000 0.868 10 T HN 0.382 nan 8.240 nan 0.000 0.444 11 Q N 0.462 120.265 119.800 0.006 0.000 2.030 11 Q HA -0.096 4.244 4.340 -0.001 0.000 0.204 11 Q C 2.327 178.338 176.000 0.018 0.000 0.986 11 Q CA 1.362 57.168 55.803 0.004 0.000 0.843 11 Q CB -0.298 28.438 28.738 -0.002 0.000 0.904 11 Q HN 0.486 nan 8.270 nan 0.000 0.420 12 L N 0.313 121.552 121.223 0.026 0.000 2.083 12 L HA -0.230 4.110 4.340 -0.001 0.000 0.209 12 L C 2.646 179.564 176.870 0.081 0.000 1.083 12 L CA 1.301 56.168 54.840 0.045 0.000 0.752 12 L CB -0.417 41.670 42.059 0.045 0.000 0.899 12 L HN 0.343 nan 8.230 nan 0.000 0.433 13 Q N -0.072 119.767 119.800 0.064 0.000 2.020 13 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 13 Q C 2.417 178.469 176.000 0.085 0.000 0.982 13 Q CA 1.340 57.185 55.803 0.070 0.000 0.838 13 Q CB -0.176 28.583 28.738 0.035 0.000 0.899 13 Q HN 0.478 nan 8.270 nan 0.000 0.423 14 L N 0.754 122.014 121.223 0.062 0.000 2.042 14 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 14 L C 2.225 179.137 176.870 0.069 0.000 1.076 14 L CA 1.320 56.198 54.840 0.063 0.000 0.749 14 L CB -0.351 41.722 42.059 0.024 0.000 0.893 14 L HN 0.297 nan 8.230 nan 0.000 0.432 15 E N -1.325 118.908 120.200 0.056 0.000 2.106 15 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 15 E C 2.089 178.724 176.600 0.057 0.000 0.984 15 E CA 0.824 57.247 56.400 0.038 0.000 0.806 15 E CB -0.115 29.592 29.700 0.011 0.000 0.750 15 E HN 0.473 nan 8.360 nan 0.000 0.458 16 H N 0.696 119.774 119.070 0.014 0.000 2.395 16 H HA -0.057 4.500 4.556 0.002 0.000 0.299 16 H C 2.152 177.492 175.328 0.019 0.000 1.070 16 H CA 0.888 56.944 56.048 0.014 0.000 1.356 16 H CB 0.046 29.814 29.762 0.011 0.000 1.401 16 H HN 0.125 nan 8.280 nan 0.000 0.524 17 L N 0.712 122.052 121.223 0.195 0.000 2.017 17 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 17 L C 2.493 179.433 176.870 0.116 0.000 1.073 17 L CA 1.355 56.272 54.840 0.129 0.000 0.745 17 L CB -1.063 41.053 42.059 0.094 0.000 0.894 17 L HN 0.256 nan 8.230 nan 0.000 0.432 18 L N -0.772 120.514 121.223 0.104 0.000 2.013 18 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 18 L C 2.342 179.248 176.870 0.060 0.000 1.073 18 L CA 2.162 57.052 54.840 0.082 0.000 0.753 18 L CB -0.964 41.130 42.059 0.058 0.000 0.890 18 L HN 0.393 nan 8.230 nan 0.000 0.432 19 L N -0.334 120.913 121.223 0.040 0.000 2.046 19 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 19 L C 2.069 178.963 176.870 0.039 0.000 1.077 19 L CA 1.885 56.730 54.840 0.007 0.000 0.747 19 L CB -1.007 41.006 42.059 -0.077 0.000 0.896 19 L HN 0.330 nan 8.230 nan 0.000 0.432 20 D N -0.448 120.008 120.400 0.093 0.000 2.123 20 D HA -0.203 4.436 4.640 -0.001 0.000 0.196 20 D C 2.295 178.635 176.300 0.067 0.000 0.992 20 D CA 1.751 55.810 54.000 0.098 0.000 0.833 20 D CB -0.231 40.646 40.800 0.128 0.000 0.954 20 D HN 0.370 nan 8.370 nan 0.000 0.455 21 L N 0.373 121.635 121.223 0.066 0.000 2.056 21 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 21 L C 2.560 179.461 176.870 0.051 0.000 1.078 21 L CA 1.009 55.885 54.840 0.060 0.000 0.749 21 L CB -0.412 41.688 42.059 0.067 0.000 0.901 21 L HN -0.009 nan 8.230 nan 0.000 0.433 22 Q N -0.525 119.302 119.800 0.044 0.000 2.096 22 Q HA -0.239 4.100 4.340 -0.001 0.000 0.204 22 Q C 2.333 178.349 176.000 0.027 0.000 0.982 22 Q CA 1.673 57.495 55.803 0.031 0.000 0.850 22 Q CB -0.160 28.591 28.738 0.021 0.000 0.901 22 Q HN 0.514 nan 8.270 nan 0.000 0.422 23 M N -0.214 119.402 119.600 0.028 0.000 2.175 23 M HA -0.156 4.323 4.480 -0.001 0.000 0.264 23 M C 2.001 178.317 176.300 0.027 0.000 1.063 23 M CA 1.276 56.591 55.300 0.024 0.000 1.119 23 M CB -0.077 32.538 32.600 0.026 0.000 1.377 23 M HN 0.227 nan 8.290 nan 0.000 0.415 24 I N -0.291 120.300 120.570 0.034 0.000 2.202 24 I HA -0.302 3.868 4.170 -0.001 0.000 0.242 24 I C 2.323 178.458 176.117 0.030 0.000 1.091 24 I CA 0.809 62.129 61.300 0.033 0.000 1.368 24 I CB -0.430 37.595 38.000 0.042 0.000 1.058 24 I HN 0.238 nan 8.210 nan 0.000 0.410 25 L N 1.559 122.802 121.223 0.034 0.000 1.990 25 L HA -0.292 4.048 4.340 -0.001 0.000 0.213 25 L C 2.235 179.119 176.870 0.024 0.000 1.072 25 L CA 2.287 57.146 54.840 0.031 0.000 0.755 25 L CB -1.092 40.987 42.059 0.033 0.000 0.889 25 L HN 0.304 nan 8.230 nan 0.000 0.432 26 N N -0.622 118.090 118.700 0.021 0.000 2.094 26 N HA -0.162 4.577 4.740 -0.001 0.000 0.191 26 N C 1.883 177.402 175.510 0.015 0.000 1.023 26 N CA 1.864 54.923 53.050 0.016 0.000 0.857 26 N CB -0.701 37.794 38.487 0.013 0.000 1.013 26 N HN 0.449 nan 8.380 nan 0.000 0.426 27 G N 0.407 109.217 108.800 0.016 0.000 2.418 27 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.217 27 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.217 27 G C 1.602 176.510 174.900 0.013 0.000 1.158 27 G CA 0.865 45.973 45.100 0.014 0.000 0.771 27 G HN 0.399 nan 8.290 nan 0.000 0.545 28 I N 0.052 120.632 120.570 0.016 0.000 2.361 28 I HA -0.052 4.118 4.170 -0.001 0.000 0.251 28 I C 1.486 177.614 176.117 0.018 0.000 1.133 28 I CA 0.503 61.814 61.300 0.017 0.000 1.413 28 I CB -0.053 37.961 38.000 0.022 0.000 1.073 28 I HN 0.141 nan 8.210 nan 0.000 0.424 35 K N 1.067 121.471 120.400 0.008 0.000 2.360 35 K HA 0.018 4.338 4.320 -0.001 0.000 0.201 35 K C 1.716 178.325 176.600 0.015 0.000 1.046 35 K CA 1.332 57.624 56.287 0.008 0.000 0.945 35 K CB -1.005 31.496 32.500 0.001 0.000 0.750 35 K HN 0.236 nan 8.250 nan 0.000 0.464 36 L N 2.017 123.251 121.223 0.017 0.000 2.012 36 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 36 L C 2.040 178.930 176.870 0.033 0.000 1.073 36 L CA 2.615 57.470 54.840 0.025 0.000 0.748 36 L CB -1.249 40.825 42.059 0.023 0.000 0.891 36 L HN 0.566 nan 8.230 nan 0.000 0.431 37 T N -3.188 111.383 114.554 0.029 0.000 2.867 37 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 37 T C 2.025 176.748 174.700 0.039 0.000 1.057 37 T CA 1.099 63.219 62.100 0.033 0.000 1.136 37 T CB -0.506 68.377 68.868 0.025 0.000 0.874 37 T HN 0.368 nan 8.240 nan 0.000 0.466 38 R N 0.201 120.723 120.500 0.036 0.000 2.092 38 R HA 0.188 4.528 4.340 -0.001 0.000 0.231 38 R C 2.577 178.916 176.300 0.066 0.000 1.119 38 R CA 1.277 57.404 56.100 0.044 0.000 0.970 38 R CB -0.459 29.861 30.300 0.033 0.000 0.864 38 R HN 0.415 nan 8.270 nan 0.000 0.440 39 M N 0.870 120.505 119.600 0.057 0.000 2.213 39 M HA -0.129 4.351 4.480 -0.001 0.000 0.263 39 M C 1.652 178.031 176.300 0.132 0.000 1.062 39 M CA 1.519 56.863 55.300 0.074 0.000 1.105 39 M CB 0.079 32.706 32.600 0.045 0.000 1.385 39 M HN 0.111 nan 8.290 nan 0.000 0.417 40 L N -0.242 121.043 121.223 0.103 0.000 2.551 40 L HA -0.084 4.255 4.340 -0.001 0.000 0.228 40 L C 1.916 178.850 176.870 0.108 0.000 1.153 40 L CA 1.122 56.028 54.840 0.109 0.000 0.851 40 L CB -0.696 41.407 42.059 0.073 0.000 0.959 40 L HN 0.477 nan 8.230 nan 0.000 0.451 41 T N -4.531 110.088 114.554 0.107 0.000 3.069 41 T HA 0.038 4.387 4.350 -0.001 0.000 0.252 41 T C 0.307 175.050 174.700 0.071 0.000 1.053 41 T CA -0.286 61.856 62.100 0.070 0.000 0.964 41 T CB -0.194 68.701 68.868 0.045 0.000 1.005 41 T HN 0.016 nan 8.240 nan 0.000 0.532 42 F N 3.604 123.538 119.950 -0.027 0.000 2.390 42 F HA 0.463 4.990 4.527 -0.001 0.000 0.361 42 F C 0.096 175.797 175.800 -0.166 0.000 1.124 42 F CA -1.265 56.671 58.000 -0.107 0.000 1.149 42 F CB 0.514 39.470 39.000 -0.073 0.000 1.160 42 F HN -0.236 nan 8.300 nan 0.000 0.501 43 K N 5.945 126.089 120.400 -0.425 0.000 2.118 43 K HA 0.368 4.687 4.320 -0.001 0.000 0.264 43 K C -1.158 175.048 176.600 -0.657 0.000 1.000 43 K CA -0.315 55.761 56.287 -0.351 0.000 0.929 43 K CB 1.193 33.472 32.500 -0.368 0.000 1.021 43 K HN 0.454 nan 8.250 nan 0.000 0.463 44 F N 0.425 120.229 119.950 -0.243 0.000 2.546 44 F HA 0.315 4.841 4.527 -0.001 0.000 0.320 44 F C -0.099 175.574 175.800 -0.212 0.000 1.076 44 F CA -0.925 56.937 58.000 -0.231 0.000 0.928 44 F CB 1.072 39.889 39.000 -0.305 0.000 1.189 44 F HN 0.303 nan 8.300 nan 0.000 0.465 45 Y N 3.158 123.568 120.300 0.183 0.000 2.304 45 Y HA 0.433 4.982 4.550 -0.001 0.000 0.328 45 Y C 0.195 176.403 175.900 0.515 0.000 1.123 45 Y CA -0.552 57.653 58.100 0.174 0.000 1.218 45 Y CB 0.768 39.066 38.460 -0.271 0.000 1.207 45 Y HN 0.207 nan 8.280 nan 0.000 0.495 46 M N 5.685 125.627 119.600 0.569 0.000 2.472 46 M HA 0.370 4.850 4.480 -0.001 0.000 0.331 46 M C -2.713 173.814 176.300 0.379 0.000 1.170 46 M CA -2.474 53.087 55.300 0.434 0.000 1.009 46 M CB 1.469 34.197 32.600 0.214 0.000 1.672 46 M HN 0.322 nan 8.290 nan 0.000 0.453 47 P HA 0.216 nan 4.420 nan 0.000 0.276 47 P C 0.056 177.312 177.300 -0.072 0.000 1.230 47 P CA -0.107 62.969 63.100 -0.041 0.000 0.776 47 P CB 1.216 32.796 31.700 -0.201 0.000 0.888 48 K N 2.134 122.498 120.400 -0.060 0.000 2.026 48 K HA -0.107 4.213 4.320 -0.001 0.000 0.208 48 K C 0.883 177.418 176.600 -0.108 0.000 1.048 48 K CA 1.589 57.848 56.287 -0.046 0.000 0.929 48 K CB -0.003 32.486 32.500 -0.019 0.000 0.713 48 K HN 0.571 nan 8.250 nan 0.000 0.439 49 K N -1.115 119.169 120.400 -0.194 0.000 2.426 49 K HA 0.640 4.960 4.320 -0.001 0.000 0.251 49 K C -1.591 174.730 176.600 -0.465 0.000 0.941 49 K CA -1.009 55.112 56.287 -0.275 0.000 0.808 49 K CB 2.502 34.841 32.500 -0.268 0.000 1.265 49 K HN -0.074 nan 8.250 nan 0.000 0.432 50 A N 1.448 124.115 122.820 -0.255 0.000 2.667 50 A HA 0.388 4.708 4.320 -0.001 0.000 0.291 50 A C -0.132 177.687 177.584 0.392 0.000 1.123 50 A CA -0.362 51.673 52.037 -0.004 0.000 0.832 50 A CB 0.609 19.430 19.000 -0.299 0.000 1.396 50 A HN 0.927 nan 8.150 nan 0.000 0.401 51 T N -1.966 112.969 114.554 0.636 0.000 2.993 51 T HA 0.363 4.713 4.350 -0.001 0.000 0.260 51 T C 0.317 175.132 174.700 0.192 0.000 0.939 51 T CA 0.378 62.665 62.100 0.312 0.000 0.886 51 T CB 0.132 69.107 68.868 0.178 0.000 1.209 51 T HN 0.538 nan 8.240 nan 0.000 0.518 52 E N 0.297 120.599 120.200 0.170 0.000 2.378 52 E HA 0.582 4.931 4.350 -0.001 0.000 0.265 52 E C 0.320 176.980 176.600 0.100 0.000 0.932 52 E CA -0.824 55.536 56.400 -0.066 0.000 0.795 52 E CB 2.245 31.732 29.700 -0.355 0.000 1.296 52 E HN -0.058 nan 8.360 nan 0.000 0.438 53 L N 1.128 122.387 121.223 0.060 0.000 2.083 53 L HA -0.226 4.114 4.340 -0.001 0.000 0.209 53 L C 2.458 179.347 176.870 0.031 0.000 1.083 53 L CA 1.578 56.505 54.840 0.145 0.000 0.752 53 L CB -0.580 41.516 42.059 0.061 0.000 0.899 53 L HN 0.571 nan 8.230 nan 0.000 0.433 54 K N -0.430 119.888 120.400 -0.137 0.000 2.211 54 K HA -0.219 4.100 4.320 -0.001 0.000 0.204 54 K C 1.552 178.056 176.600 -0.160 0.000 1.047 54 K CA 1.742 57.937 56.287 -0.152 0.000 0.935 54 K CB -0.605 31.769 32.500 -0.209 0.000 0.728 54 K HN 0.456 nan 8.250 nan 0.000 0.452 55 H N 0.518 119.446 119.070 -0.236 0.000 2.561 55 H HA 0.070 4.626 4.556 -0.000 0.000 0.278 55 H C 1.570 176.865 175.328 -0.055 0.000 1.014 55 H CA 0.266 56.168 56.048 -0.242 0.000 1.211 55 H CB -0.007 29.631 29.762 -0.206 0.000 1.365 55 H HN 0.100 nan 8.280 nan 0.000 0.594 56 L N 0.749 121.970 121.223 -0.002 0.000 2.549 56 L HA -0.177 4.163 4.340 -0.001 0.000 0.229 56 L C 2.423 179.215 176.870 -0.130 0.000 1.158 56 L CA 0.491 55.214 54.840 -0.195 0.000 0.842 56 L CB -0.089 41.896 42.059 -0.124 0.000 0.952 56 L HN 0.320 nan 8.230 nan 0.000 0.452 57 Q N -0.448 119.384 119.800 0.053 0.000 2.170 57 Q HA -0.201 4.139 4.340 -0.001 0.000 0.203 57 Q C 2.300 178.359 176.000 0.098 0.000 0.976 57 Q CA 1.882 57.746 55.803 0.103 0.000 0.858 57 Q CB -0.304 28.573 28.738 0.232 0.000 0.907 57 Q HN 0.511 nan 8.270 nan 0.000 0.433 58 c N -0.368 118.312 118.600 0.133 0.000 2.422 58 c HA -0.059 4.511 4.570 -0.001 0.000 0.279 58 c C 2.410 176.655 174.090 0.258 0.000 1.305 58 c CA 0.614 57.072 56.329 0.215 0.000 1.757 58 c CB -1.137 41.575 42.510 0.336 0.000 1.962 58 c HN 0.628 nan 8.230 nan 0.000 0.499 59 L N 1.340 122.394 121.223 -0.282 0.000 2.102 59 L HA 0.013 4.353 4.340 -0.001 0.000 0.202 59 L C 2.492 179.265 176.870 -0.162 0.000 1.076 59 L CA 1.955 56.432 54.840 -0.605 0.000 0.761 59 L CB -1.134 39.967 42.059 -1.598 0.000 0.921 59 L HN 0.376 nan 8.230 nan 0.000 0.444 60 E N -0.087 120.033 120.200 -0.134 0.000 2.086 60 E HA -0.308 4.042 4.350 -0.001 0.000 0.200 60 E C 1.857 178.491 176.600 0.057 0.000 1.012 60 E CA 2.011 58.393 56.400 -0.030 0.000 0.812 60 E CB -0.168 29.523 29.700 -0.015 0.000 0.743 60 E HN 0.670 nan 8.360 nan 0.000 0.453 61 E N -0.341 119.930 120.200 0.118 0.000 2.338 61 E HA -0.135 4.215 4.350 -0.001 0.000 0.197 61 E C 1.423 178.126 176.600 0.171 0.000 1.007 61 E CA 0.541 57.032 56.400 0.152 0.000 0.849 61 E CB 0.145 29.981 29.700 0.227 0.000 0.774 61 E HN 0.235 nan 8.360 nan 0.000 0.506 62 E N 0.065 120.410 120.200 0.242 0.000 2.481 62 E HA 0.057 4.407 4.350 -0.001 0.000 0.198 62 E C 1.717 178.460 176.600 0.239 0.000 1.027 62 E CA -0.021 56.551 56.400 0.287 0.000 0.900 62 E CB 0.415 30.422 29.700 0.511 0.000 0.993 62 E HN 0.331 nan 8.360 nan 0.000 0.482 63 L N 0.348 121.670 121.223 0.165 0.000 2.141 63 L HA -0.111 4.229 4.340 -0.001 0.000 0.209 63 L C 2.552 179.492 176.870 0.116 0.000 1.094 63 L CA 1.048 55.965 54.840 0.130 0.000 0.763 63 L CB -0.302 41.799 42.059 0.069 0.000 0.908 63 L HN 0.043 nan 8.230 nan 0.000 0.437 64 K N 0.496 120.955 120.400 0.097 0.000 2.002 64 K HA -0.159 4.161 4.320 -0.001 0.000 0.209 64 K C -0.403 176.262 176.600 0.108 0.000 1.048 64 K CA 1.525 57.859 56.287 0.080 0.000 0.930 64 K CB -0.763 31.771 32.500 0.057 0.000 0.714 64 K HN 0.126 nan 8.250 nan 0.000 0.438 65 P HA -0.192 nan 4.420 nan 0.000 0.216 65 P C 1.336 178.810 177.300 0.289 0.000 1.153 65 P CA 0.952 64.172 63.100 0.200 0.000 0.858 65 P CB -0.038 31.690 31.700 0.048 0.000 0.789 66 L N 0.480 121.933 121.223 0.384 0.000 2.012 66 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 66 L C 2.325 179.271 176.870 0.126 0.000 1.073 66 L CA 1.994 57.018 54.840 0.306 0.000 0.748 66 L CB -1.500 40.666 42.059 0.178 0.000 0.891 66 L HN -0.045 nan 8.230 nan 0.000 0.431 67 E N -0.894 119.359 120.200 0.088 0.000 2.077 67 E HA -0.308 4.042 4.350 -0.001 0.000 0.193 67 E C 2.078 178.667 176.600 -0.018 0.000 0.989 67 E CA 1.316 57.736 56.400 0.032 0.000 0.800 67 E CB -0.083 29.636 29.700 0.032 0.000 0.746 67 E HN 0.587 nan 8.360 nan 0.000 0.452 68 E N 0.137 120.318 120.200 -0.032 0.000 2.051 68 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 68 E C 1.982 178.398 176.600 -0.307 0.000 0.991 68 E CA 1.238 57.567 56.400 -0.119 0.000 0.799 68 E CB -0.464 29.209 29.700 -0.045 0.000 0.748 68 E HN 0.196 nan 8.360 nan 0.000 0.449 69 V N 0.163 119.782 119.914 -0.490 0.000 2.407 69 V HA -0.196 3.924 4.120 -0.001 0.000 0.248 69 V C 2.188 178.137 176.094 -0.242 0.000 1.055 69 V CA 1.624 63.559 62.300 -0.607 0.000 1.049 69 V CB -0.260 31.228 31.823 -0.559 0.000 0.662 69 V HN 0.343 nan 8.190 nan 0.000 0.455 70 L N -0.012 121.137 121.223 -0.124 0.000 2.093 70 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 70 L C 2.451 179.283 176.870 -0.065 0.000 1.085 70 L CA 1.433 56.235 54.840 -0.064 0.000 0.755 70 L CB -0.778 41.267 42.059 -0.023 0.000 0.904 70 L HN 0.366 nan 8.230 nan 0.000 0.435 71 N N 0.516 119.170 118.700 -0.076 0.000 2.043 71 N HA -0.176 4.564 4.740 -0.001 0.000 0.193 71 N C 1.945 177.415 175.510 -0.067 0.000 1.037 71 N CA 1.347 54.361 53.050 -0.059 0.000 0.851 71 N CB -0.494 37.959 38.487 -0.056 0.000 1.027 71 N HN 0.255 nan 8.380 nan 0.000 0.422 72 L N 0.446 121.605 121.223 -0.108 0.000 2.127 72 L HA -0.116 4.223 4.340 -0.001 0.000 0.211 72 L C 1.690 178.522 176.870 -0.064 0.000 1.089 72 L CA 1.099 55.882 54.840 -0.096 0.000 0.757 72 L CB -0.353 41.612 42.059 -0.155 0.000 0.899 72 L HN 0.126 nan 8.230 nan 0.000 0.434 73 A N -1.713 121.068 122.820 -0.065 0.000 2.370 73 A HA 0.027 4.347 4.320 -0.001 0.000 0.238 73 A C 1.816 179.386 177.584 -0.023 0.000 1.289 73 A CA -0.167 51.847 52.037 -0.037 0.000 0.885 73 A CB -0.032 18.948 19.000 -0.034 0.000 0.961 73 A HN 0.223 nan 8.150 nan 0.000 0.499 74 Q N 0.885 120.671 119.800 -0.024 0.000 2.062 74 Q HA -0.142 4.198 4.340 -0.001 0.000 0.209 74 Q C 1.595 177.589 176.000 -0.009 0.000 0.996 74 Q CA 1.843 57.637 55.803 -0.015 0.000 0.859 74 Q CB -0.468 28.261 28.738 -0.015 0.000 0.920 74 Q HN 0.722 nan 8.270 nan 0.000 0.415 82 P HA -0.105 nan 4.420 nan 0.000 0.218 82 P C 1.018 178.324 177.300 0.011 0.000 1.152 82 P CA 0.537 63.642 63.100 0.009 0.000 0.826 82 P CB 0.276 31.977 31.700 0.002 0.000 0.790 83 R N 1.171 121.675 120.500 0.007 0.000 2.115 83 R HA -0.173 4.167 4.340 -0.001 0.000 0.239 83 R C 1.860 178.165 176.300 0.008 0.000 1.133 83 R CA 2.249 58.353 56.100 0.007 0.000 0.935 83 R CB -1.440 28.862 30.300 0.004 0.000 0.853 83 R HN 0.086 nan 8.270 nan 0.000 0.433 84 D N -0.281 120.124 120.400 0.008 0.000 2.097 84 D HA -0.148 4.492 4.640 -0.001 0.000 0.195 84 D C 1.892 178.199 176.300 0.010 0.000 0.989 84 D CA 1.127 55.132 54.000 0.008 0.000 0.827 84 D CB -0.368 40.438 40.800 0.011 0.000 0.966 84 D HN 0.130 nan 8.370 nan 0.000 0.456 85 L N 1.082 122.316 121.223 0.018 0.000 1.989 85 L HA -0.151 4.189 4.340 -0.001 0.000 0.211 85 L C 2.204 179.085 176.870 0.019 0.000 1.071 85 L CA 1.234 56.089 54.840 0.026 0.000 0.749 85 L CB -0.596 41.482 42.059 0.032 0.000 0.890 85 L HN 0.023 nan 8.230 nan 0.000 0.431 86 I N -1.407 119.175 120.570 0.019 0.000 2.286 86 I HA -0.266 3.904 4.170 -0.001 0.000 0.248 86 I C 2.701 178.822 176.117 0.006 0.000 1.115 86 I CA 1.561 62.872 61.300 0.019 0.000 1.392 86 I CB -1.501 36.514 38.000 0.026 0.000 1.065 86 I HN 0.329 nan 8.210 nan 0.000 0.418 87 S N 1.249 116.950 115.700 0.001 0.000 2.368 87 S HA -0.164 4.305 4.470 -0.001 0.000 0.225 87 S C 1.780 176.366 174.600 -0.023 0.000 1.030 87 S CA 1.545 59.740 58.200 -0.008 0.000 0.999 87 S CB -0.157 63.039 63.200 -0.007 0.000 0.844 87 S HN 0.428 nan 8.310 nan 0.000 0.459 88 N N 1.604 120.286 118.700 -0.030 0.000 2.084 88 N HA 0.018 4.758 4.740 -0.001 0.000 0.190 88 N C 1.742 177.209 175.510 -0.071 0.000 1.030 88 N CA 1.456 54.466 53.050 -0.066 0.000 0.849 88 N CB -0.613 37.827 38.487 -0.078 0.000 1.012 88 N HN 0.461 nan 8.380 nan 0.000 0.423 89 I N 0.968 121.516 120.570 -0.037 0.000 2.163 89 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 89 I C 2.111 178.203 176.117 -0.040 0.000 1.085 89 I CA 1.090 62.371 61.300 -0.032 0.000 1.347 89 I CB -0.331 37.662 38.000 -0.011 0.000 1.044 89 I HN 0.138 nan 8.210 nan 0.000 0.408 90 N N 0.756 119.439 118.700 -0.029 0.000 2.069 90 N HA -0.163 4.577 4.740 -0.001 0.000 0.191 90 N C 1.746 177.237 175.510 -0.031 0.000 1.031 90 N CA 1.496 54.530 53.050 -0.027 0.000 0.852 90 N CB -0.186 38.294 38.487 -0.012 0.000 1.018 90 N HN 0.085 nan 8.380 nan 0.000 0.423 91 V N 0.928 120.820 119.914 -0.036 0.000 2.255 91 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 91 V C 2.272 178.341 176.094 -0.042 0.000 1.051 91 V CA 1.682 63.959 62.300 -0.039 0.000 1.018 91 V CB -0.530 31.263 31.823 -0.049 0.000 0.641 91 V HN 0.352 nan 8.190 nan 0.000 0.445 92 I N -0.404 120.132 120.570 -0.057 0.000 2.163 92 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 92 I C 2.408 178.510 176.117 -0.025 0.000 1.085 92 I CA 1.370 62.642 61.300 -0.047 0.000 1.347 92 I CB -0.506 37.460 38.000 -0.057 0.000 1.044 92 I HN 0.144 nan 8.210 nan 0.000 0.408 93 V N 1.096 120.989 119.914 -0.035 0.000 2.392 93 V HA -0.279 3.841 4.120 -0.001 0.000 0.249 93 V C 2.375 178.455 176.094 -0.023 0.000 1.059 93 V CA 1.712 63.988 62.300 -0.041 0.000 1.051 93 V CB -0.470 31.303 31.823 -0.084 0.000 0.658 93 V HN 0.378 nan 8.190 nan 0.000 0.455 94 L N -0.559 120.652 121.223 -0.020 0.000 2.056 94 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 94 L C 2.582 179.450 176.870 -0.003 0.000 1.078 94 L CA 1.593 56.428 54.840 -0.009 0.000 0.749 94 L CB -0.626 41.428 42.059 -0.008 0.000 0.901 94 L HN 0.401 nan 8.230 nan 0.000 0.433 95 E N 0.273 120.469 120.200 -0.007 0.000 2.058 95 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 95 E C 2.322 178.925 176.600 0.005 0.000 0.997 95 E CA 1.185 57.584 56.400 -0.003 0.000 0.801 95 E CB -0.153 29.543 29.700 -0.008 0.000 0.746 95 E HN 0.422 nan 8.360 nan 0.000 0.450 96 L N 1.111 122.340 121.223 0.011 0.000 2.005 96 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 96 L C 1.532 178.417 176.870 0.025 0.000 1.072 96 L CA 1.005 55.860 54.840 0.025 0.000 0.744 96 L CB -0.407 41.680 42.059 0.047 0.000 0.895 96 L HN 0.077 nan 8.230 nan 0.000 0.433 103 F N 3.608 123.573 119.950 0.025 0.000 2.565 103 F HA 0.800 5.327 4.527 -0.001 0.000 0.313 103 F C -1.184 174.638 175.800 0.037 0.000 1.091 103 F CA -1.318 56.707 58.000 0.041 0.000 0.915 103 F CB 1.553 40.595 39.000 0.070 0.000 1.208 103 F HN 0.362 nan 8.300 nan 0.000 0.453 104 M N 5.900 125.031 119.600 -0.780 0.000 2.088 104 M HA 0.186 4.666 4.480 -0.001 0.000 0.346 104 M C -0.561 175.228 176.300 -0.852 0.000 1.111 104 M CA -0.546 54.412 55.300 -0.569 0.000 1.017 104 M CB 0.480 32.855 32.600 -0.375 0.000 1.568 104 M HN 0.753 nan 8.290 nan 0.000 0.445 105 c N 5.354 123.758 118.600 -0.327 0.000 2.634 105 c HA 0.126 4.695 4.570 -0.001 0.000 0.418 105 c C 0.526 174.436 174.090 -0.300 0.000 1.373 105 c CA -0.040 56.167 56.329 -0.203 0.000 1.756 105 c CB -0.356 41.992 42.510 -0.268 0.000 2.589 105 c HN 0.694 nan 8.230 nan 0.000 0.602 106 E N 4.755 124.833 120.200 -0.203 0.000 2.134 106 E HA 0.285 4.634 4.350 -0.001 0.000 0.278 106 E C -1.222 175.275 176.600 -0.172 0.000 0.959 106 E CA -0.068 56.258 56.400 -0.123 0.000 0.783 106 E CB 1.195 30.880 29.700 -0.025 0.000 1.095 106 E HN 0.719 nan 8.360 nan 0.000 0.399 107 Y N 0.490 120.837 120.300 0.078 0.000 2.361 107 Y HA 0.393 4.942 4.550 -0.001 0.000 0.332 107 Y C 0.870 176.831 175.900 0.103 0.000 1.101 107 Y CA -0.683 57.490 58.100 0.121 0.000 1.137 107 Y CB 1.294 39.852 38.460 0.162 0.000 1.207 107 Y HN 0.527 nan 8.280 nan 0.000 0.463 108 A N 1.692 124.670 122.820 0.264 0.000 2.429 108 A HA 0.043 4.362 4.320 -0.001 0.000 0.242 108 A C 0.953 178.649 177.584 0.186 0.000 1.088 108 A CA -0.009 52.128 52.037 0.166 0.000 0.784 108 A CB 0.132 19.202 19.000 0.118 0.000 1.038 108 A HN 0.912 nan 8.150 nan 0.000 0.501 109 D N -0.516 119.955 120.400 0.120 0.000 2.234 109 D HA -0.032 4.608 4.640 -0.001 0.000 0.205 109 D C 0.377 176.725 176.300 0.080 0.000 0.962 109 D CA 0.959 55.021 54.000 0.104 0.000 0.855 109 D CB 0.258 41.099 40.800 0.067 0.000 0.951 109 D HN 0.721 nan 8.370 nan 0.000 0.500 110 E N 1.498 121.735 120.200 0.061 0.000 2.229 110 E HA 0.119 4.468 4.350 -0.001 0.000 0.283 110 E C -0.026 176.577 176.600 0.005 0.000 1.030 110 E CA -0.376 56.038 56.400 0.023 0.000 0.836 110 E CB 0.838 30.552 29.700 0.023 0.000 1.068 110 E HN -0.049 nan 8.360 nan 0.000 0.401 111 T N 1.233 115.735 114.554 -0.087 0.000 2.770 111 T HA 0.746 5.095 4.350 -0.001 0.000 0.281 111 T C 0.182 174.852 174.700 -0.051 0.000 0.981 111 T CA -0.390 61.602 62.100 -0.181 0.000 0.955 111 T CB 1.401 70.006 68.868 -0.438 0.000 1.060 111 T HN 0.542 nan 8.240 nan 0.000 0.531 112 A N 0.357 123.181 122.820 0.008 0.000 2.588 112 A HA 0.777 5.097 4.320 -0.001 0.000 0.290 112 A C 0.287 177.972 177.584 0.169 0.000 1.136 112 A CA -0.598 51.493 52.037 0.089 0.000 0.681 112 A CB 0.751 19.827 19.000 0.127 0.000 1.282 112 A HN 1.294 nan 8.150 nan 0.000 0.421 113 T N -1.294 113.359 114.554 0.165 0.000 2.788 113 T HA 0.396 4.746 4.350 -0.001 0.000 0.287 113 T C 1.317 176.164 174.700 0.244 0.000 1.007 113 T CA 0.247 62.474 62.100 0.211 0.000 1.005 113 T CB 0.443 69.392 68.868 0.135 0.000 1.012 113 T HN 0.896 nan 8.240 nan 0.000 0.530 114 I N 1.235 121.942 120.570 0.228 0.000 2.264 114 I HA -0.170 4.000 4.170 -0.001 0.000 0.248 114 I C 2.301 178.447 176.117 0.049 0.000 1.111 114 I CA 1.907 63.184 61.300 -0.038 0.000 1.382 114 I CB -0.245 37.749 38.000 -0.010 0.000 1.060 114 I HN 0.700 nan 8.210 nan 0.000 0.418 115 V N -1.507 118.455 119.914 0.081 0.000 2.427 115 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 115 V C 2.094 178.234 176.094 0.078 0.000 1.051 115 V CA 1.785 64.127 62.300 0.070 0.000 1.048 115 V CB -1.150 30.706 31.823 0.056 0.000 0.666 115 V HN 0.463 nan 8.190 nan 0.000 0.456 116 E N 0.251 120.509 120.200 0.096 0.000 2.107 116 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 116 E C 1.903 178.564 176.600 0.101 0.000 0.982 116 E CA 1.464 57.914 56.400 0.083 0.000 0.809 116 E CB -0.308 29.444 29.700 0.087 0.000 0.756 116 E HN 0.717 nan 8.360 nan 0.000 0.459 117 F N 1.606 121.552 119.950 -0.006 0.000 2.113 117 F HA -0.159 4.367 4.527 -0.002 0.000 0.297 117 F C 1.871 177.721 175.800 0.082 0.000 1.103 117 F CA 1.275 59.288 58.000 0.023 0.000 1.248 117 F CB -0.112 38.829 39.000 -0.097 0.000 0.999 117 F HN -0.114 nan 8.300 nan 0.000 0.475 118 L N 0.488 121.776 121.223 0.108 0.000 2.017 118 L HA -0.271 4.068 4.340 -0.001 0.000 0.208 118 L C 2.400 179.271 176.870 0.002 0.000 1.073 118 L CA 1.489 56.348 54.840 0.032 0.000 0.745 118 L CB -1.007 41.103 42.059 0.085 0.000 0.894 118 L HN 0.218 nan 8.230 nan 0.000 0.432 119 N N 0.011 118.715 118.700 0.005 0.000 2.149 119 N HA -0.220 4.519 4.740 -0.001 0.000 0.188 119 N C 1.992 177.470 175.510 -0.053 0.000 1.019 119 N CA 1.165 54.210 53.050 -0.008 0.000 0.857 119 N CB -0.198 38.289 38.487 -0.000 0.000 0.997 119 N HN 0.184 nan 8.380 nan 0.000 0.426 120 R N 0.324 120.742 120.500 -0.136 0.000 2.081 120 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 120 R C 1.803 177.901 176.300 -0.336 0.000 1.131 120 R CA 1.501 57.432 56.100 -0.280 0.000 0.960 120 R CB -0.768 29.275 30.300 -0.429 0.000 0.856 120 R HN 0.308 nan 8.270 nan 0.000 0.436 121 W N -0.434 120.763 121.300 -0.172 0.000 2.518 121 W HA 0.164 4.826 4.660 0.003 0.000 0.273 121 W C 1.841 178.380 176.519 0.033 0.000 1.247 121 W CA 0.107 57.385 57.345 -0.112 0.000 1.288 121 W CB -0.024 29.250 29.460 -0.310 0.000 1.107 121 W HN 0.049 nan 8.180 nan 0.000 0.586 122 I N -0.219 120.450 120.570 0.166 0.000 2.202 122 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 122 I C 2.344 178.521 176.117 0.099 0.000 1.091 122 I CA 1.436 62.809 61.300 0.121 0.000 1.368 122 I CB -0.797 37.240 38.000 0.062 0.000 1.058 122 I HN -0.146 nan 8.210 nan 0.000 0.410 123 T N 0.963 115.552 114.554 0.057 0.000 2.720 123 T HA -0.246 4.104 4.350 -0.001 0.000 0.268 123 T C 1.655 176.385 174.700 0.050 0.000 1.037 123 T CA 1.728 63.843 62.100 0.025 0.000 1.144 123 T CB -0.467 68.391 68.868 -0.015 0.000 0.864 123 T HN 0.311 nan 8.240 nan 0.000 0.444 124 F N 1.498 121.423 119.950 -0.042 0.000 2.043 124 F HA -0.234 4.292 4.527 -0.003 0.000 0.297 124 F C 2.530 178.366 175.800 0.059 0.000 1.121 124 F CA 1.128 59.131 58.000 0.006 0.000 1.199 124 F CB -0.931 38.114 39.000 0.076 0.000 0.968 124 F HN 0.174 nan 8.300 nan 0.000 0.478 125 C N 0.697 120.074 119.300 0.128 0.000 2.398 125 C HA -0.245 4.215 4.460 -0.001 0.000 0.276 125 C C 2.739 177.665 174.990 -0.107 0.000 1.222 125 C CA 1.588 60.599 59.018 -0.013 0.000 1.746 125 C CB -1.458 26.368 27.740 0.143 0.000 2.039 125 C HN 0.601 nan 8.230 nan 0.000 0.470 126 Q N 0.229 119.999 119.800 -0.050 0.000 2.135 126 Q HA -0.194 4.146 4.340 -0.001 0.000 0.204 126 Q C 2.451 178.392 176.000 -0.098 0.000 0.981 126 Q CA 1.883 57.653 55.803 -0.057 0.000 0.856 126 Q CB -0.329 28.392 28.738 -0.028 0.000 0.902 126 Q HN 0.756 nan 8.270 nan 0.000 0.425 127 S N 0.383 115.999 115.700 -0.140 0.000 2.356 127 S HA -0.135 4.335 4.470 -0.001 0.000 0.223 127 S C 1.912 176.394 174.600 -0.198 0.000 1.032 127 S CA 0.940 59.045 58.200 -0.157 0.000 1.005 127 S CB -0.097 63.004 63.200 -0.166 0.000 0.867 127 S HN 0.267 nan 8.310 nan 0.000 0.449 128 I N 1.821 122.200 120.570 -0.318 0.000 2.252 128 I HA -0.097 4.072 4.170 -0.001 0.000 0.245 128 I C 2.388 178.410 176.117 -0.158 0.000 1.102 128 I CA 1.069 62.203 61.300 -0.277 0.000 1.385 128 I CB -1.505 36.255 38.000 -0.399 0.000 1.064 128 I HN 0.365 nan 8.210 nan 0.000 0.414 129 I N 0.833 121.324 120.570 -0.132 0.000 2.194 129 I HA -0.320 3.850 4.170 -0.001 0.000 0.246 129 I C 2.635 178.713 176.117 -0.065 0.000 1.093 129 I CA 1.393 62.647 61.300 -0.077 0.000 1.355 129 I CB -0.427 37.540 38.000 -0.055 0.000 1.046 129 I HN 0.142 nan 8.210 nan 0.000 0.413 130 S N -0.042 115.616 115.700 -0.070 0.000 2.400 130 S HA -0.178 4.291 4.470 -0.001 0.000 0.232 130 S C 1.994 176.563 174.600 -0.053 0.000 1.025 130 S CA 1.912 60.079 58.200 -0.055 0.000 0.993 130 S CB -0.345 62.822 63.200 -0.055 0.000 0.808 130 S HN 0.498 nan 8.310 nan 0.000 0.478 131 T N 2.256 116.770 114.554 -0.066 0.000 2.985 131 T HA 0.039 4.388 4.350 -0.001 0.000 0.266 131 T C 0.882 175.554 174.700 -0.047 0.000 1.076 131 T CA 0.724 62.790 62.100 -0.057 0.000 1.135 131 T CB -0.215 68.611 68.868 -0.070 0.000 0.890 131 T HN 0.391 nan 8.240 nan 0.000 0.480 132 L N 0.686 121.880 121.223 -0.048 0.000 3.073 132 L HA 0.524 4.864 4.340 -0.001 0.000 0.242 132 L C 0.084 176.937 176.870 -0.029 0.000 1.317 132 L CA -0.496 54.322 54.840 -0.036 0.000 1.081 132 L CB -0.536 41.501 42.059 -0.036 0.000 1.456 132 L HN -0.191 nan 8.230 nan 0.000 0.525 133 T N 0.000 114.537 114.554 -0.028 0.000 3.816 133 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 133 T CA 0.000 62.087 62.100 -0.023 0.000 1.349 133 T CB 0.000 68.854 68.868 -0.024 0.000 0.612 133 T HN 0.000 nan 8.240 nan 0.000 0.658