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 3fd7_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWLTFQKKHI TNTRDVDcDN IMSTNLFHcK DKNTFIYSRP EPVKAIcKGI DATA SEQUENCE IASKNVLTTS EFYLSDcNVT SRPcKYKLKK STNKFAVTcE NQAPVHFVGV DATA SEQUENCE GS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.494 176.300 0.323 0.000 2.045 2 D CA 0.000 54.133 54.000 0.222 0.000 0.868 2 D CB 0.000 40.895 40.800 0.157 0.000 0.688 3 W N 0.491 121.852 121.300 0.101 0.000 2.388 3 W HA -0.072 4.518 4.660 -0.117 0.000 0.294 3 W C 0.791 177.409 176.519 0.165 0.000 1.212 3 W CA 0.558 57.967 57.345 0.106 0.000 1.271 3 W CB -0.010 29.468 29.460 0.031 0.000 1.126 3 W HN 0.345 nan 8.180 nan 0.000 0.535 4 L N 0.668 121.857 121.223 -0.057 0.000 2.093 4 L HA -0.209 4.061 4.340 -0.115 0.000 0.208 4 L C 2.551 179.342 176.870 -0.131 0.000 1.085 4 L CA 1.843 56.551 54.840 -0.220 0.000 0.755 4 L CB -0.998 41.006 42.059 -0.092 0.000 0.904 4 L HN -0.130 nan 8.230 nan 0.000 0.435 5 T N -0.753 113.800 114.554 -0.000 0.000 2.857 5 T HA -0.171 4.110 4.350 -0.115 0.000 0.266 5 T C 1.592 176.317 174.700 0.042 0.000 1.048 5 T CA 0.932 63.034 62.100 0.004 0.000 1.139 5 T CB -0.325 68.570 68.868 0.045 0.000 0.874 5 T HN 0.217 nan 8.240 nan 0.000 0.455 6 F N 2.054 122.019 119.950 0.025 0.000 2.120 6 F HA -0.215 4.236 4.527 -0.127 0.000 0.300 6 F C 2.522 178.313 175.800 -0.016 0.000 1.095 6 F CA 1.492 59.571 58.000 0.132 0.000 1.249 6 F CB -0.228 38.952 39.000 0.300 0.000 0.995 6 F HN 0.129 nan 8.300 nan 0.000 0.480 7 Q N 0.192 119.979 119.800 -0.022 0.000 2.084 7 Q HA -0.229 4.041 4.340 -0.115 0.000 0.202 7 Q C 2.144 178.060 176.000 -0.140 0.000 0.978 7 Q CA 1.939 57.628 55.803 -0.190 0.000 0.844 7 Q CB -0.237 28.202 28.738 -0.498 0.000 0.898 7 Q HN 0.446 nan 8.270 nan 0.000 0.426 8 K N 0.626 120.933 120.400 -0.155 0.000 2.147 8 K HA -0.137 4.114 4.320 -0.115 0.000 0.205 8 K C 1.807 178.307 176.600 -0.167 0.000 1.049 8 K CA 1.125 57.326 56.287 -0.143 0.000 0.936 8 K CB 0.057 32.459 32.500 -0.162 0.000 0.722 8 K HN 0.073 nan 8.250 nan 0.000 0.446 9 K N -0.865 119.358 120.400 -0.295 0.000 2.323 9 K HA 0.047 4.298 4.320 -0.115 0.000 0.197 9 K C 1.007 177.103 176.600 -0.841 0.000 1.043 9 K CA 0.589 56.579 56.287 -0.495 0.000 0.997 9 K CB 0.452 32.535 32.500 -0.694 0.000 0.807 9 K HN 0.196 nan 8.250 nan 0.000 0.497 10 H N -0.944 117.868 119.070 -0.430 0.000 3.540 10 H HA 0.231 4.730 4.556 -0.094 0.000 0.259 10 H C -0.346 174.817 175.328 -0.275 0.000 1.197 10 H CA -0.195 55.467 56.048 -0.644 0.000 1.136 10 H CB 1.177 30.244 29.762 -1.158 0.000 1.605 10 H HN -0.064 nan 8.280 nan 0.000 0.657 11 I N 1.597 122.187 120.570 0.033 0.000 2.441 11 I HA 0.244 4.345 4.170 -0.115 0.000 0.295 11 I C 0.545 176.785 176.117 0.205 0.000 0.994 11 I CA -0.087 61.302 61.300 0.147 0.000 1.144 11 I CB 2.117 40.198 38.000 0.135 0.000 1.314 11 I HN -0.075 nan 8.210 nan 0.000 0.445 12 T N 4.032 118.718 114.554 0.220 0.000 2.876 12 T HA 0.271 4.552 4.350 -0.115 0.000 0.289 12 T C 0.750 175.570 174.700 0.200 0.000 1.014 12 T CA -0.673 61.525 62.100 0.164 0.000 0.986 12 T CB 0.849 69.761 68.868 0.072 0.000 1.021 12 T HN 0.677 nan 8.240 nan 0.000 0.458 13 N N 2.421 121.206 118.700 0.142 0.000 2.398 13 N HA 0.111 4.782 4.740 -0.115 0.000 0.188 13 N C 0.197 175.885 175.510 0.297 0.000 1.122 13 N CA -0.067 53.083 53.050 0.167 0.000 0.866 13 N CB 0.401 38.941 38.487 0.088 0.000 0.970 13 N HN 0.484 nan 8.380 nan 0.000 0.462 14 T N -0.821 113.875 114.554 0.237 0.000 2.933 14 T HA 0.346 4.627 4.350 -0.115 0.000 0.305 14 T C 0.415 175.027 174.700 -0.146 0.000 1.092 14 T CA -0.772 61.370 62.100 0.068 0.000 1.008 14 T CB 1.335 70.184 68.868 -0.032 0.000 1.102 14 T HN -0.007 nan 8.240 nan 0.000 0.469 15 R N 1.369 121.568 120.500 -0.501 0.000 2.148 15 R HA -0.004 4.267 4.340 -0.115 0.000 0.227 15 R C 0.224 176.372 176.300 -0.254 0.000 1.103 15 R CA 0.717 56.558 56.100 -0.432 0.000 0.983 15 R CB -0.048 29.918 30.300 -0.557 0.000 0.874 15 R HN 0.529 nan 8.270 nan 0.000 0.451 16 D N 1.527 121.791 120.400 -0.227 0.000 2.688 16 D HA 0.044 4.615 4.640 -0.115 0.000 0.228 16 D C -0.615 175.563 176.300 -0.203 0.000 1.116 16 D CA -0.115 53.776 54.000 -0.181 0.000 1.023 16 D CB 0.001 40.714 40.800 -0.145 0.000 1.100 16 D HN -0.227 nan 8.370 nan 0.000 0.487 17 V N 2.015 121.768 119.914 -0.267 0.000 2.599 17 V HA -0.075 3.976 4.120 -0.115 0.000 0.300 17 V C 1.024 176.932 176.094 -0.309 0.000 1.034 17 V CA -0.016 62.044 62.300 -0.400 0.000 1.115 17 V CB 0.978 32.400 31.823 -0.669 0.000 0.934 17 V HN 0.315 nan 8.190 nan 0.000 0.485 18 D N 3.624 123.851 120.400 -0.288 0.000 2.608 18 D HA 0.132 4.702 4.640 -0.115 0.000 0.224 18 D C 1.072 177.247 176.300 -0.207 0.000 1.123 18 D CA -0.062 53.822 54.000 -0.194 0.000 1.030 18 D CB -0.015 40.697 40.800 -0.147 0.000 1.093 18 D HN 0.629 nan 8.370 nan 0.000 0.497 19 c N 1.149 119.625 118.600 -0.207 0.000 2.376 19 c HA -0.171 4.330 4.570 -0.115 0.000 0.275 19 c C 2.141 176.123 174.090 -0.180 0.000 1.200 19 c CA 0.551 56.740 56.329 -0.235 0.000 1.756 19 c CB -0.354 42.077 42.510 -0.132 0.000 2.050 19 c HN 0.571 nan 8.230 nan 0.000 0.460 20 D N 0.325 120.709 120.400 -0.027 0.000 2.178 20 D HA -0.077 4.494 4.640 -0.115 0.000 0.201 20 D C 1.973 178.282 176.300 0.015 0.000 0.980 20 D CA 1.013 55.055 54.000 0.070 0.000 0.842 20 D CB -0.473 40.371 40.800 0.074 0.000 0.948 20 D HN 0.530 nan 8.370 nan 0.000 0.472 21 N N 0.214 118.891 118.700 -0.038 0.000 2.278 21 N HA 0.003 4.674 4.740 -0.115 0.000 0.181 21 N C 2.010 177.498 175.510 -0.036 0.000 1.023 21 N CA 0.068 53.101 53.050 -0.028 0.000 0.862 21 N CB 0.033 38.499 38.487 -0.035 0.000 1.003 21 N HN 0.209 nan 8.380 nan 0.000 0.431 22 I N 0.936 121.453 120.570 -0.089 0.000 2.394 22 I HA -0.136 3.965 4.170 -0.115 0.000 0.251 22 I C 1.643 177.769 176.117 0.014 0.000 1.136 22 I CA 0.855 62.131 61.300 -0.040 0.000 1.425 22 I CB 0.168 38.087 38.000 -0.134 0.000 1.079 22 I HN 0.007 nan 8.210 nan 0.000 0.425 23 M N -0.059 119.430 119.600 -0.184 0.000 2.349 23 M HA 0.005 4.416 4.480 -0.115 0.000 0.266 23 M C 1.559 177.855 176.300 -0.006 0.000 1.076 23 M CA 0.771 55.918 55.300 -0.254 0.000 1.126 23 M CB -1.041 30.980 32.600 -0.965 0.000 1.392 23 M HN 0.313 nan 8.290 nan 0.000 0.440 24 S N 0.944 116.670 115.700 0.043 0.000 3.513 24 S HA 0.292 4.693 4.470 -0.115 0.000 0.209 24 S C 0.355 175.001 174.600 0.076 0.000 1.446 24 S CA -0.558 57.698 58.200 0.094 0.000 1.150 24 S CB -0.912 62.347 63.200 0.098 0.000 1.266 24 S HN 0.424 nan 8.310 nan 0.000 0.502 25 T N -1.236 113.372 114.554 0.089 0.000 2.887 25 T HA 0.444 4.725 4.350 -0.115 0.000 0.292 25 T C 0.825 175.563 174.700 0.064 0.000 1.087 25 T CA -0.699 61.439 62.100 0.064 0.000 1.009 25 T CB 0.987 69.893 68.868 0.062 0.000 1.203 25 T HN 0.200 nan 8.240 nan 0.000 0.518 26 N N 0.322 119.040 118.700 0.031 0.000 2.381 26 N HA -0.074 4.597 4.740 -0.115 0.000 0.182 26 N C 1.585 177.106 175.510 0.019 0.000 1.025 26 N CA 0.748 53.821 53.050 0.038 0.000 0.888 26 N CB -0.770 37.719 38.487 0.005 0.000 0.965 26 N HN 0.474 nan 8.380 nan 0.000 0.438 27 L N -0.797 120.360 121.223 -0.111 0.000 2.027 27 L HA 0.122 4.393 4.340 -0.115 0.000 0.206 27 L C 1.302 177.872 176.870 -0.500 0.000 1.074 27 L CA 1.641 56.265 54.840 -0.359 0.000 0.745 27 L CB -0.553 41.148 42.059 -0.597 0.000 0.898 27 L HN 0.039 nan 8.230 nan 0.000 0.433 28 F N -0.571 119.302 119.950 -0.128 0.000 2.717 28 F HA 0.169 4.624 4.527 -0.120 0.000 0.295 28 F C 0.653 176.041 175.800 -0.687 0.000 1.117 28 F CA 0.208 57.978 58.000 -0.385 0.000 1.361 28 F CB -0.796 38.032 39.000 -0.286 0.000 1.112 28 F HN 0.458 nan 8.300 nan 0.000 0.594 29 H N -2.593 116.543 119.070 0.109 0.000 2.557 29 H HA -0.284 4.202 4.556 -0.116 0.000 0.319 29 H C 0.645 176.044 175.328 0.118 0.000 1.102 29 H CA -0.456 55.641 56.048 0.082 0.000 1.126 29 H CB -2.870 26.915 29.762 0.038 0.000 1.498 29 H HN 0.270 nan 8.280 nan 0.000 0.411 30 c N -1.218 117.447 118.600 0.109 0.000 4.397 30 c HA -0.264 4.236 4.570 -0.115 0.000 0.291 30 c C 1.451 175.658 174.090 0.196 0.000 1.408 30 c CA 0.950 57.407 56.329 0.213 0.000 1.971 30 c CB -2.371 40.254 42.510 0.191 0.000 1.258 30 c HN 1.053 nan 8.230 nan 0.000 0.795 31 K N 0.557 120.983 120.400 0.044 0.000 2.286 31 K HA 0.189 4.440 4.320 -0.115 0.000 0.256 31 K C 0.717 177.413 176.600 0.159 0.000 0.999 31 K CA 0.385 56.704 56.287 0.052 0.000 0.908 31 K CB 0.745 33.197 32.500 -0.080 0.000 0.981 31 K HN 0.206 nan 8.250 nan 0.000 0.500 32 D N 0.236 120.709 120.400 0.121 0.000 2.178 32 D HA -0.085 4.485 4.640 -0.115 0.000 0.202 32 D C 0.084 176.478 176.300 0.156 0.000 0.974 32 D CA 1.489 55.565 54.000 0.127 0.000 0.841 32 D CB 0.159 41.001 40.800 0.071 0.000 0.953 32 D HN 0.525 nan 8.370 nan 0.000 0.478 33 K N -0.322 120.126 120.400 0.079 0.000 2.557 33 K HA 0.348 4.599 4.320 -0.115 0.000 0.261 33 K C -1.995 174.536 176.600 -0.114 0.000 0.932 33 K CA -0.619 55.678 56.287 0.016 0.000 0.829 33 K CB 1.875 34.389 32.500 0.024 0.000 1.358 33 K HN -0.208 nan 8.250 nan 0.000 0.430 34 N N 0.770 119.325 118.700 -0.242 0.000 2.336 34 N HA 0.354 5.024 4.740 -0.115 0.000 0.290 34 N C -1.962 173.226 175.510 -0.537 0.000 1.058 34 N CA -0.351 52.405 53.050 -0.490 0.000 0.865 34 N CB 2.324 40.278 38.487 -0.887 0.000 1.581 34 N HN 0.420 nan 8.380 nan 0.000 0.480 35 T N 3.036 117.203 114.554 -0.645 0.000 2.767 35 T HA 0.442 4.723 4.350 -0.115 0.000 0.288 35 T C -0.803 173.444 174.700 -0.755 0.000 0.963 35 T CA -0.007 61.734 62.100 -0.598 0.000 1.019 35 T CB -0.096 68.342 68.868 -0.717 0.000 0.923 35 T HN 0.234 nan 8.240 nan 0.000 0.468 36 F N 2.530 122.286 119.950 -0.322 0.000 2.436 36 F HA 0.553 5.014 4.527 -0.109 0.000 0.340 36 F C 0.357 176.069 175.800 -0.147 0.000 1.113 36 F CA -1.256 56.598 58.000 -0.243 0.000 1.022 36 F CB 0.910 39.793 39.000 -0.195 0.000 1.128 36 F HN 0.362 nan 8.300 nan 0.000 0.466 37 I N 3.637 124.233 120.570 0.043 0.000 2.315 37 I HA 0.112 4.212 4.170 -0.115 0.000 0.291 37 I C -0.814 175.480 176.117 0.295 0.000 1.006 37 I CA -0.879 60.487 61.300 0.110 0.000 1.265 37 I CB 0.709 38.693 38.000 -0.026 0.000 1.387 37 I HN 0.476 nan 8.210 nan 0.000 0.475 38 Y N 7.391 127.832 120.300 0.236 0.000 2.539 38 Y HA 0.482 4.962 4.550 -0.118 0.000 0.352 38 Y C 0.169 176.240 175.900 0.286 0.000 1.004 38 Y CA 0.163 58.400 58.100 0.227 0.000 1.278 38 Y CB 0.296 38.890 38.460 0.223 0.000 1.136 38 Y HN 0.644 nan 8.280 nan 0.000 0.528 39 S N 5.577 121.261 115.700 -0.027 0.000 2.683 39 S HA 0.448 4.849 4.470 -0.115 0.000 0.278 39 S C -1.274 173.346 174.600 0.033 0.000 1.059 39 S CA -1.068 57.129 58.200 -0.005 0.000 0.847 39 S CB 0.751 64.106 63.200 0.258 0.000 1.078 39 S HN 0.754 nan 8.310 nan 0.000 0.456 40 R N 1.710 122.235 120.500 0.041 0.000 2.641 40 R HA 0.258 4.529 4.340 -0.115 0.000 0.269 40 R C -1.753 174.652 176.300 0.175 0.000 1.074 40 R CA -1.472 54.680 56.100 0.087 0.000 1.133 40 R CB 0.116 30.457 30.300 0.070 0.000 1.029 40 R HN 0.424 nan 8.270 nan 0.000 0.488 41 P HA -0.135 nan 4.420 nan 0.000 0.216 41 P C 0.371 177.937 177.300 0.443 0.000 1.153 41 P CA 1.218 64.501 63.100 0.305 0.000 0.848 41 P CB 0.305 32.110 31.700 0.175 0.000 0.787 42 E N -0.608 119.773 120.200 0.303 0.000 2.077 42 E HA -0.139 4.141 4.350 -0.115 0.000 0.193 42 E C -0.509 176.201 176.600 0.183 0.000 0.989 42 E CA 1.758 58.313 56.400 0.258 0.000 0.800 42 E CB -2.181 27.619 29.700 0.167 0.000 0.746 42 E HN 0.388 nan 8.360 nan 0.000 0.452 43 P HA -0.104 nan 4.420 nan 0.000 0.220 43 P C 1.118 178.545 177.300 0.212 0.000 1.148 43 P CA 0.789 63.986 63.100 0.161 0.000 0.803 43 P CB 0.171 31.968 31.700 0.162 0.000 0.782 44 V N 0.279 120.367 119.914 0.289 0.000 2.453 44 V HA -0.212 3.838 4.120 -0.115 0.000 0.247 44 V C 2.461 178.561 176.094 0.009 0.000 1.048 44 V CA 1.580 64.050 62.300 0.282 0.000 1.049 44 V CB -0.941 31.161 31.823 0.465 0.000 0.672 44 V HN 0.146 nan 8.190 nan 0.000 0.457 45 K N 0.571 120.875 120.400 -0.160 0.000 2.113 45 K HA -0.209 4.042 4.320 -0.115 0.000 0.208 45 K C 2.036 178.402 176.600 -0.390 0.000 1.047 45 K CA 1.620 57.471 56.287 -0.727 0.000 0.928 45 K CB -0.294 31.747 32.500 -0.765 0.000 0.716 45 K HN 0.459 nan 8.250 nan 0.000 0.446 46 A N 0.951 123.672 122.820 -0.164 0.000 2.172 46 A HA -0.074 4.177 4.320 -0.115 0.000 0.216 46 A C 1.844 179.373 177.584 -0.093 0.000 1.154 46 A CA 0.869 52.844 52.037 -0.103 0.000 0.701 46 A CB -0.512 18.473 19.000 -0.026 0.000 0.789 46 A HN 0.349 nan 8.150 nan 0.000 0.465 47 I N -0.979 119.533 120.570 -0.095 0.000 2.335 47 I HA -0.297 3.803 4.170 -0.115 0.000 0.251 47 I C 1.421 177.452 176.117 -0.143 0.000 1.129 47 I CA 0.908 62.146 61.300 -0.103 0.000 1.402 47 I CB -0.217 37.695 38.000 -0.147 0.000 1.069 47 I HN 0.351 nan 8.210 nan 0.000 0.424 48 c N 0.504 118.989 118.600 -0.192 0.000 2.780 48 c HA 0.121 4.622 4.570 -0.115 0.000 0.287 48 c C 1.259 175.258 174.090 -0.152 0.000 1.288 48 c CA -0.817 55.402 56.329 -0.183 0.000 1.713 48 c CB -1.573 40.795 42.510 -0.237 0.000 1.955 48 c HN 0.246 nan 8.230 nan 0.000 0.613 49 K N 1.042 121.363 120.400 -0.131 0.000 2.484 49 K HA 0.300 4.551 4.320 -0.115 0.000 0.280 49 K C 1.329 177.879 176.600 -0.083 0.000 1.013 49 K CA 1.380 57.604 56.287 -0.105 0.000 1.029 49 K CB -0.020 32.431 32.500 -0.081 0.000 0.902 49 K HN 0.503 nan 8.250 nan 0.000 0.481 50 G N 3.662 112.417 108.800 -0.075 0.000 2.205 50 G HA2 -0.256 3.634 3.960 -0.115 0.000 0.261 50 G HA3 -0.256 3.634 3.960 -0.115 0.000 0.261 50 G C 0.132 174.997 174.900 -0.059 0.000 0.980 50 G CA 0.274 45.338 45.100 -0.059 0.000 0.632 50 G HN 0.599 nan 8.290 nan 0.000 0.533 51 I N 2.009 122.536 120.570 -0.072 0.000 2.307 51 I HA 0.307 4.408 4.170 -0.115 0.000 0.289 51 I C 1.237 177.316 176.117 -0.063 0.000 1.021 51 I CA -1.033 60.227 61.300 -0.067 0.000 1.224 51 I CB 0.806 38.760 38.000 -0.077 0.000 1.376 51 I HN -0.118 nan 8.210 nan 0.000 0.470 52 I N 4.169 124.710 120.570 -0.048 0.000 2.834 52 I HA 0.164 4.264 4.170 -0.115 0.000 0.239 52 I C 1.569 177.666 176.117 -0.033 0.000 1.073 52 I CA 0.581 61.856 61.300 -0.040 0.000 1.459 52 I CB -0.845 37.135 38.000 -0.032 0.000 1.288 52 I HN 0.489 nan 8.210 nan 0.000 0.455 53 A N 1.273 124.076 122.820 -0.028 0.000 2.445 53 A HA 0.241 4.492 4.320 -0.115 0.000 0.242 53 A C 0.579 178.148 177.584 -0.025 0.000 1.075 53 A CA -0.037 51.986 52.037 -0.023 0.000 0.777 53 A CB -0.163 18.825 19.000 -0.020 0.000 1.013 53 A HN 0.371 nan 8.150 nan 0.000 0.493 54 S N 1.360 117.049 115.700 -0.019 0.000 2.673 54 S HA 0.193 4.594 4.470 -0.115 0.000 0.308 54 S C 0.124 174.712 174.600 -0.020 0.000 1.246 54 S CA 0.613 58.803 58.200 -0.017 0.000 1.077 54 S CB -0.154 63.039 63.200 -0.011 0.000 0.814 54 S HN 0.661 nan 8.310 nan 0.000 0.503 55 K N 3.085 123.471 120.400 -0.024 0.000 2.550 55 K HA 0.201 4.452 4.320 -0.115 0.000 0.252 55 K C -1.406 175.176 176.600 -0.030 0.000 0.943 55 K CA -0.524 55.747 56.287 -0.028 0.000 0.806 55 K CB 1.143 33.622 32.500 -0.036 0.000 1.289 55 K HN 0.615 nan 8.250 nan 0.000 0.435 56 N N 1.959 120.644 118.700 -0.026 0.000 2.488 56 N HA 0.273 4.944 4.740 -0.115 0.000 0.274 56 N C -1.262 174.214 175.510 -0.056 0.000 1.111 56 N CA -0.509 52.522 53.050 -0.032 0.000 0.974 56 N CB 1.545 40.022 38.487 -0.017 0.000 1.089 56 N HN 0.082 nan 8.380 nan 0.000 0.465 57 V N 2.932 122.797 119.914 -0.083 0.000 2.638 57 V HA 0.289 4.340 4.120 -0.115 0.000 0.306 57 V C -0.489 175.517 176.094 -0.146 0.000 1.052 57 V CA -0.824 61.413 62.300 -0.105 0.000 0.885 57 V CB 1.819 33.574 31.823 -0.114 0.000 0.999 57 V HN 0.457 nan 8.190 nan 0.000 0.424 58 L N 5.151 126.292 121.223 -0.136 0.000 2.305 58 L HA 0.576 4.847 4.340 -0.115 0.000 0.281 58 L C 0.954 177.703 176.870 -0.202 0.000 1.085 58 L CA 0.547 55.285 54.840 -0.170 0.000 0.813 58 L CB 1.623 43.617 42.059 -0.108 0.000 1.157 58 L HN 0.939 nan 8.230 nan 0.000 0.436 59 T N 0.256 114.615 114.554 -0.324 0.000 2.937 59 T HA 0.077 4.357 4.350 -0.115 0.000 0.316 59 T C 1.257 175.895 174.700 -0.103 0.000 1.079 59 T CA 0.126 62.070 62.100 -0.260 0.000 1.131 59 T CB 0.312 68.952 68.868 -0.381 0.000 1.000 59 T HN 0.830 nan 8.240 nan 0.000 0.549 60 T N -0.975 113.550 114.554 -0.049 0.000 3.035 60 T HA 0.157 4.438 4.350 -0.115 0.000 0.259 60 T C 1.049 175.734 174.700 -0.026 0.000 1.078 60 T CA 0.308 62.387 62.100 -0.036 0.000 1.132 60 T CB 0.007 68.853 68.868 -0.037 0.000 0.900 60 T HN 0.651 nan 8.240 nan 0.000 0.480 61 S N 0.396 116.091 115.700 -0.008 0.000 2.651 61 S HA 0.374 4.775 4.470 -0.115 0.000 0.291 61 S C -0.355 174.240 174.600 -0.008 0.000 1.141 61 S CA -0.818 57.336 58.200 -0.077 0.000 1.027 61 S CB 1.129 64.192 63.200 -0.229 0.000 1.043 61 S HN 0.450 nan 8.310 nan 0.000 0.530 62 E N 1.068 121.230 120.200 -0.065 0.000 2.374 62 E HA 0.336 4.617 4.350 -0.115 0.000 0.260 62 E C -1.187 175.361 176.600 -0.087 0.000 1.101 62 E CA 0.084 56.496 56.400 0.020 0.000 0.907 62 E CB 0.553 30.230 29.700 -0.037 0.000 1.014 62 E HN 0.445 nan 8.360 nan 0.000 0.427 63 F N 0.067 120.011 119.950 -0.011 0.000 2.611 63 F HA 0.303 4.771 4.527 -0.099 0.000 0.324 63 F C -0.665 175.101 175.800 -0.057 0.000 1.061 63 F CA -0.846 57.162 58.000 0.013 0.000 0.954 63 F CB 0.857 40.074 39.000 0.361 0.000 1.301 63 F HN 0.308 nan 8.300 nan 0.000 0.482 64 Y N 2.902 123.455 120.300 0.422 0.000 2.452 64 Y HA 0.508 4.992 4.550 -0.109 0.000 0.348 64 Y C -0.205 175.878 175.900 0.305 0.000 0.985 64 Y CA -0.536 57.752 58.100 0.313 0.000 1.214 64 Y CB 0.193 38.842 38.460 0.315 0.000 1.136 64 Y HN 0.158 nan 8.280 nan 0.000 0.523 65 L N 2.420 123.854 121.223 0.351 0.000 2.334 65 L HA 0.648 4.919 4.340 -0.115 0.000 0.273 65 L C -0.126 176.837 176.870 0.154 0.000 1.013 65 L CA -0.725 54.246 54.840 0.220 0.000 0.816 65 L CB 1.807 43.966 42.059 0.167 0.000 1.278 65 L HN 0.401 nan 8.230 nan 0.000 0.431 66 S N 0.721 116.493 115.700 0.118 0.000 2.659 66 S HA 0.374 4.775 4.470 -0.115 0.000 0.312 66 S C -1.188 173.474 174.600 0.103 0.000 1.114 66 S CA -0.795 57.449 58.200 0.073 0.000 1.063 66 S CB 1.236 64.442 63.200 0.010 0.000 0.996 66 S HN 0.432 nan 8.310 nan 0.000 0.478 67 D N 1.562 121.995 120.400 0.056 0.000 2.168 67 D HA 0.353 4.924 4.640 -0.115 0.000 0.246 67 D C -0.652 175.667 176.300 0.032 0.000 1.050 67 D CA -0.275 53.746 54.000 0.035 0.000 0.857 67 D CB 1.455 42.269 40.800 0.023 0.000 1.169 67 D HN 0.405 nan 8.370 nan 0.000 0.453 68 c N 3.101 121.710 118.600 0.016 0.000 2.264 68 c HA 0.395 4.896 4.570 -0.115 0.000 0.324 68 c C 0.093 174.247 174.090 0.108 0.000 1.267 68 c CA -0.885 55.442 56.329 -0.003 0.000 1.618 68 c CB -0.670 41.717 42.510 -0.205 0.000 2.278 68 c HN 0.356 nan 8.230 nan 0.000 0.499 69 N N 1.761 120.585 118.700 0.206 0.000 2.342 69 N HA 0.344 5.014 4.740 -0.115 0.000 0.293 69 N C -0.390 175.236 175.510 0.193 0.000 1.026 69 N CA -0.324 52.838 53.050 0.187 0.000 0.857 69 N CB 2.233 40.769 38.487 0.082 0.000 1.256 69 N HN 0.465 nan 8.380 nan 0.000 0.484 70 V N 1.963 121.910 119.914 0.055 0.000 2.963 70 V HA 0.146 4.196 4.120 -0.115 0.000 0.306 70 V C 1.061 177.032 176.094 -0.205 0.000 1.077 70 V CA 0.340 62.429 62.300 -0.351 0.000 1.124 70 V CB 0.873 32.503 31.823 -0.320 0.000 0.987 70 V HN 0.928 nan 8.190 nan 0.000 0.487 71 T N 1.770 116.169 114.554 -0.259 0.000 2.898 71 T HA 0.260 4.541 4.350 -0.115 0.000 0.283 71 T C 1.451 176.080 174.700 -0.118 0.000 1.059 71 T CA 0.257 62.273 62.100 -0.139 0.000 0.958 71 T CB 0.639 69.438 68.868 -0.116 0.000 1.594 71 T HN 0.986 nan 8.240 nan 0.000 0.598 72 S N -0.523 115.129 115.700 -0.081 0.000 2.447 72 S HA 0.006 4.407 4.470 -0.115 0.000 0.233 72 S C 0.897 175.455 174.600 -0.070 0.000 1.006 72 S CA 0.091 58.254 58.200 -0.062 0.000 0.957 72 S CB -0.628 62.547 63.200 -0.042 0.000 0.773 72 S HN 0.616 nan 8.310 nan 0.000 0.507 73 R N 2.427 122.873 120.500 -0.090 0.000 2.202 73 R HA 0.415 4.686 4.340 -0.115 0.000 0.334 73 R C -2.897 173.328 176.300 -0.125 0.000 1.036 73 R CA -2.294 53.755 56.100 -0.086 0.000 0.878 73 R CB 0.558 30.814 30.300 -0.073 0.000 1.067 73 R HN 0.229 nan 8.270 nan 0.000 0.457 74 P HA -0.152 nan 4.420 nan 0.000 0.264 74 P C 0.017 177.249 177.300 -0.113 0.000 1.183 74 P CA 0.155 63.197 63.100 -0.096 0.000 0.763 74 P CB 0.431 32.109 31.700 -0.037 0.000 0.807 75 c N 1.305 119.805 118.600 -0.167 0.000 4.358 75 c HA -0.131 4.370 4.570 -0.115 0.000 0.287 75 c C 0.241 174.248 174.090 -0.138 0.000 1.414 75 c CA 0.935 57.226 56.329 -0.063 0.000 1.949 75 c CB -2.042 40.529 42.510 0.101 0.000 1.274 75 c HN 0.505 nan 8.230 nan 0.000 0.793 76 K N -0.207 119.926 120.400 -0.445 0.000 2.259 76 K HA 0.754 5.005 4.320 -0.115 0.000 0.252 76 K C -0.793 175.443 176.600 -0.606 0.000 0.936 76 K CA -0.166 55.946 56.287 -0.292 0.000 0.810 76 K CB 1.552 33.966 32.500 -0.145 0.000 1.143 76 K HN 0.419 nan 8.250 nan 0.000 0.427 77 Y N 0.156 120.440 120.300 -0.026 0.000 2.576 77 Y HA 0.422 4.902 4.550 -0.116 0.000 0.346 77 Y C 0.107 175.986 175.900 -0.033 0.000 1.018 77 Y CA -1.029 57.052 58.100 -0.033 0.000 1.050 77 Y CB 1.698 40.130 38.460 -0.046 0.000 1.280 77 Y HN 0.105 nan 8.280 nan 0.000 0.474 78 K N 1.914 122.392 120.400 0.130 0.000 2.270 78 K HA 0.417 4.668 4.320 -0.115 0.000 0.255 78 K C -1.413 175.223 176.600 0.061 0.000 0.936 78 K CA -0.959 55.368 56.287 0.066 0.000 0.809 78 K CB 2.478 34.995 32.500 0.029 0.000 1.131 78 K HN 0.599 nan 8.250 nan 0.000 0.427 79 L N 2.243 123.478 121.223 0.019 0.000 2.331 79 L HA 0.310 4.581 4.340 -0.115 0.000 0.278 79 L C -0.347 176.523 176.870 -0.000 0.000 1.106 79 L CA 0.468 55.303 54.840 -0.008 0.000 0.824 79 L CB 0.402 42.432 42.059 -0.047 0.000 1.142 79 L HN 0.524 nan 8.230 nan 0.000 0.443 80 K N 4.710 125.115 120.400 0.009 0.000 2.502 80 K HA 0.435 4.686 4.320 -0.115 0.000 0.254 80 K C -1.085 175.529 176.600 0.024 0.000 0.947 80 K CA -0.591 55.707 56.287 0.018 0.000 0.834 80 K CB 0.975 33.493 32.500 0.030 0.000 1.112 80 K HN 0.602 nan 8.250 nan 0.000 0.427 81 K N 1.816 122.228 120.400 0.021 0.000 2.130 81 K HA 0.366 4.617 4.320 -0.115 0.000 0.268 81 K C -0.672 175.974 176.600 0.076 0.000 0.983 81 K CA -0.565 55.746 56.287 0.039 0.000 0.893 81 K CB 1.657 34.159 32.500 0.004 0.000 1.066 81 K HN 0.768 nan 8.250 nan 0.000 0.450 82 S N 0.204 115.979 115.700 0.124 0.000 2.596 82 S HA 0.437 4.837 4.470 -0.115 0.000 0.270 82 S C -0.899 173.832 174.600 0.218 0.000 1.155 82 S CA -0.906 57.382 58.200 0.146 0.000 0.827 82 S CB 1.821 65.094 63.200 0.121 0.000 1.130 82 S HN 0.353 nan 8.310 nan 0.000 0.467 83 T N 2.745 117.417 114.554 0.196 0.000 2.791 83 T HA 0.735 5.015 4.350 -0.115 0.000 0.288 83 T C -0.868 173.909 174.700 0.129 0.000 0.999 83 T CA -0.491 61.712 62.100 0.172 0.000 0.952 83 T CB 0.463 69.428 68.868 0.162 0.000 0.938 83 T HN 0.634 nan 8.240 nan 0.000 0.444 84 N N 1.824 120.621 118.700 0.162 0.000 2.859 84 N HA 0.271 4.941 4.740 -0.115 0.000 0.250 84 N C -1.173 174.486 175.510 0.248 0.000 1.341 84 N CA -0.699 52.454 53.050 0.173 0.000 0.881 84 N CB 1.915 40.509 38.487 0.178 0.000 1.516 84 N HN 0.363 nan 8.380 nan 0.000 0.503 85 K N 0.425 120.930 120.400 0.174 0.000 2.138 85 K HA 0.482 4.733 4.320 -0.115 0.000 0.251 85 K C -0.384 176.333 176.600 0.195 0.000 1.015 85 K CA -0.132 56.236 56.287 0.135 0.000 0.917 85 K CB 0.552 33.065 32.500 0.021 0.000 1.021 85 K HN 0.466 nan 8.250 nan 0.000 0.485 86 F N -2.047 117.906 119.950 0.006 0.000 2.685 86 F HA 0.725 5.187 4.527 -0.107 0.000 0.315 86 F C -1.453 174.230 175.800 -0.195 0.000 1.126 86 F CA -1.436 56.510 58.000 -0.091 0.000 0.950 86 F CB 1.036 40.019 39.000 -0.029 0.000 1.360 86 F HN 0.433 nan 8.300 nan 0.000 0.469 87 A N 1.263 124.007 122.820 -0.127 0.000 2.355 87 A HA 0.905 5.155 4.320 -0.115 0.000 0.324 87 A C -0.888 176.553 177.584 -0.239 0.000 1.117 87 A CA -0.325 51.587 52.037 -0.208 0.000 0.785 87 A CB 1.424 20.325 19.000 -0.164 0.000 1.254 87 A HN 1.859 nan 8.150 nan 0.000 0.453 88 V N -1.185 118.645 119.914 -0.140 0.000 3.078 88 V HA 0.791 4.842 4.120 -0.115 0.000 0.311 88 V C -0.242 175.835 176.094 -0.028 0.000 1.138 88 V CA -0.675 61.588 62.300 -0.062 0.000 1.007 88 V CB 1.424 33.240 31.823 -0.011 0.000 1.045 88 V HN 0.764 nan 8.190 nan 0.000 0.432 89 T N 2.030 116.623 114.554 0.064 0.000 2.761 89 T HA 0.387 4.667 4.350 -0.115 0.000 0.296 89 T C -0.073 174.622 174.700 -0.009 0.000 0.934 89 T CA 0.036 62.171 62.100 0.058 0.000 1.091 89 T CB 0.129 69.081 68.868 0.140 0.000 0.896 89 T HN 0.917 nan 8.240 nan 0.000 0.515 90 c N 3.806 122.376 118.600 -0.051 0.000 2.350 90 c HA 0.653 5.154 4.570 -0.115 0.000 0.348 90 c C 0.625 174.681 174.090 -0.058 0.000 1.260 90 c CA -0.621 55.654 56.329 -0.089 0.000 1.966 90 c CB -0.135 42.310 42.510 -0.109 0.000 2.380 90 c HN 0.914 nan 8.230 nan 0.000 0.535 91 E N 2.045 122.207 120.200 -0.063 0.000 2.321 91 E HA 0.187 4.468 4.350 -0.115 0.000 0.281 91 E C -0.769 175.800 176.600 -0.052 0.000 0.910 91 E CA -0.419 55.958 56.400 -0.040 0.000 0.770 91 E CB 0.731 30.426 29.700 -0.007 0.000 1.225 91 E HN 0.737 nan 8.360 nan 0.000 0.417 92 N N 4.207 122.878 118.700 -0.048 0.000 2.727 92 N HA -0.241 4.430 4.740 -0.115 0.000 0.249 92 N C -0.625 174.833 175.510 -0.086 0.000 1.048 92 N CA 1.671 54.691 53.050 -0.050 0.000 0.714 92 N CB -0.892 37.580 38.487 -0.026 0.000 0.959 92 N HN 0.822 nan 8.380 nan 0.000 0.544 93 Q N -4.962 114.771 119.800 -0.111 0.000 2.493 93 Q HA -0.229 4.042 4.340 -0.115 0.000 0.260 93 Q C -0.166 175.678 176.000 -0.260 0.000 0.905 93 Q CA 1.418 57.127 55.803 -0.156 0.000 1.140 93 Q CB -1.740 26.921 28.738 -0.128 0.000 1.435 93 Q HN 0.704 nan 8.270 nan 0.000 0.581 94 A N -0.066 122.584 122.820 -0.282 0.000 2.539 94 A HA 0.763 5.013 4.320 -0.115 0.000 0.296 94 A C -2.820 174.543 177.584 -0.368 0.000 1.073 94 A CA -1.573 50.169 52.037 -0.492 0.000 0.700 94 A CB 1.559 20.229 19.000 -0.550 0.000 1.296 94 A HN -0.128 nan 8.150 nan 0.000 0.405 95 P HA 0.248 nan 4.420 nan 0.000 0.271 95 P C 0.707 177.922 177.300 -0.143 0.000 1.220 95 P CA 0.086 62.927 63.100 -0.433 0.000 0.768 95 P CB 0.900 32.033 31.700 -0.946 0.000 0.848 96 V N -0.062 119.876 119.914 0.040 0.000 3.556 96 V HA 0.401 4.452 4.120 -0.115 0.000 0.287 96 V C 0.008 176.367 176.094 0.442 0.000 1.422 96 V CA 0.331 62.781 62.300 0.249 0.000 1.038 96 V CB -0.867 31.060 31.823 0.173 0.000 0.850 96 V HN 0.561 nan 8.190 nan 0.000 0.437 97 H N -0.321 118.962 119.070 0.355 0.000 3.123 97 H HA 0.513 4.990 4.556 -0.132 0.000 0.346 97 H C -1.972 173.625 175.328 0.448 0.000 1.138 97 H CA -0.811 55.474 56.048 0.395 0.000 1.273 97 H CB 1.758 31.639 29.762 0.197 0.000 1.926 97 H HN 0.152 nan 8.280 nan 0.000 0.524 98 F N 5.930 125.629 119.950 -0.417 0.000 2.411 98 F HA 0.360 4.875 4.527 -0.021 0.000 0.355 98 F C -0.116 175.356 175.800 -0.546 0.000 1.117 98 F CA -0.192 57.554 58.000 -0.423 0.000 1.139 98 F CB 0.694 39.049 39.000 -1.074 0.000 1.120 98 F HN 0.426 nan 8.300 nan 0.000 0.493 99 V N 4.812 124.335 119.914 -0.652 0.000 2.374 99 V HA 0.374 4.425 4.120 -0.115 0.000 0.241 99 V C 1.169 177.082 176.094 -0.301 0.000 1.034 99 V CA 1.149 63.267 62.300 -0.304 0.000 1.037 99 V CB -0.538 31.198 31.823 -0.146 0.000 0.682 99 V HN 0.991 nan 8.190 nan 0.000 0.463 100 G N -1.384 107.061 108.800 -0.593 0.000 2.313 100 G HA2 0.409 4.299 3.960 -0.115 0.000 0.296 100 G HA3 0.409 4.299 3.960 -0.115 0.000 0.296 100 G C -1.816 173.013 174.900 -0.117 0.000 1.356 100 G CA -0.354 44.636 45.100 -0.183 0.000 0.833 100 G HN -0.015 nan 8.290 nan 0.000 0.552 101 V N 0.461 120.441 119.914 0.110 0.000 2.617 101 V HA 0.696 4.746 4.120 -0.115 0.000 0.298 101 V C 1.489 177.643 176.094 0.100 0.000 1.048 101 V CA 0.303 62.706 62.300 0.172 0.000 0.964 101 V CB 1.318 33.266 31.823 0.208 0.000 1.004 101 V HN 1.295 nan 8.190 nan 0.000 0.466 102 G N 2.694 111.557 108.800 0.106 0.000 2.667 102 G HA2 0.335 4.225 3.960 -0.115 0.000 0.250 102 G HA3 0.335 4.225 3.960 -0.115 0.000 0.250 102 G C 0.255 175.190 174.900 0.059 0.000 1.212 102 G CA -0.239 44.896 45.100 0.059 0.000 0.874 102 G HN 0.701 nan 8.290 nan 0.000 0.561 103 S N 0.000 115.724 115.700 0.040 0.000 2.498 103 S HA 0.000 4.401 4.470 -0.115 0.000 0.327 103 S CA 0.000 58.223 58.200 0.038 0.000 1.107 103 S CB 0.000 63.215 63.200 0.026 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517