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 2ao9_1_D DATA FIRST_RESID 23 DATA SEQUENCE KLTAKQIQAA YLLVENELME XXXEEKRTQD EMANELGINR TTLWEWRTKN DATA SEQUENCE QDFIAFKSEV ADSFLAEKRE QVYSKLMQLI LGPQPSVKAM QLYMQRFGLL DATA SEQUENCE TDKKVIEGDL 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 23 K HA 0.000 nan 4.320 nan 0.000 0.191 23 K C 0.000 176.516 176.600 -0.140 0.000 0.988 23 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 23 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 24 L N 1.069 122.174 121.223 -0.197 0.000 2.323 24 L HA 0.517 4.857 4.340 0.000 0.000 0.265 24 L C 0.519 177.273 176.870 -0.194 0.000 1.012 24 L CA -1.045 53.660 54.840 -0.226 0.000 0.820 24 L CB 2.145 44.021 42.059 -0.305 0.000 1.334 24 L HN 0.970 nan 8.230 nan 0.000 0.427 25 T N -1.744 112.690 114.554 -0.199 0.000 2.766 25 T HA 0.271 4.622 4.350 0.000 0.000 0.295 25 T C 1.166 175.797 174.700 -0.115 0.000 1.024 25 T CA 0.042 62.060 62.100 -0.136 0.000 1.018 25 T CB 1.247 70.045 68.868 -0.116 0.000 1.002 25 T HN 0.670 nan 8.240 nan 0.000 0.532 26 A N 1.006 123.794 122.820 -0.054 0.000 1.902 26 A HA -0.061 4.259 4.320 0.000 0.000 0.217 26 A C 2.288 179.887 177.584 0.025 0.000 1.181 26 A CA 1.991 54.019 52.037 -0.015 0.000 0.623 26 A CB -0.968 18.035 19.000 0.005 0.000 0.818 26 A HN 0.842 nan 8.150 nan 0.000 0.443 27 K N 0.080 120.501 120.400 0.035 0.000 2.057 27 K HA -0.137 4.183 4.320 0.000 0.000 0.207 27 K C 2.129 178.788 176.600 0.098 0.000 1.049 27 K CA 1.979 58.336 56.287 0.116 0.000 0.931 27 K CB -0.416 32.206 32.500 0.204 0.000 0.714 27 K HN 0.648 nan 8.250 nan 0.000 0.440 28 Q N -0.332 119.365 119.800 -0.171 0.000 2.079 28 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 28 Q C 2.152 178.232 176.000 0.135 0.000 0.974 28 Q CA 1.647 57.259 55.803 -0.318 0.000 0.840 28 Q CB -0.121 28.222 28.738 -0.659 0.000 0.898 28 Q HN 0.331 nan 8.270 nan 0.000 0.430 29 I N 0.610 121.212 120.570 0.054 0.000 2.226 29 I HA -0.325 3.845 4.170 0.000 0.000 0.245 29 I C 2.680 179.052 176.117 0.425 0.000 1.100 29 I CA 1.255 62.669 61.300 0.189 0.000 1.374 29 I CB -0.318 37.698 38.000 0.027 0.000 1.057 29 I HN 0.325 nan 8.210 nan 0.000 0.413 30 Q N 1.100 121.079 119.800 0.298 0.000 2.061 30 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 30 Q C 2.350 178.554 176.000 0.341 0.000 0.984 30 Q CA 2.076 58.058 55.803 0.300 0.000 0.846 30 Q CB -0.119 28.737 28.738 0.197 0.000 0.902 30 Q HN 0.547 nan 8.270 nan 0.000 0.421 31 A N 0.824 123.870 122.820 0.376 0.000 1.908 31 A HA -0.176 4.144 4.320 0.000 0.000 0.218 31 A C 2.298 180.142 177.584 0.433 0.000 1.181 31 A CA 1.881 54.182 52.037 0.440 0.000 0.627 31 A CB -1.076 18.285 19.000 0.601 0.000 0.818 31 A HN 0.581 nan 8.150 nan 0.000 0.445 32 A N -1.432 121.648 122.820 0.432 0.000 1.883 32 A HA -0.123 4.197 4.320 0.000 0.000 0.217 32 A C 2.110 179.642 177.584 -0.087 0.000 1.186 32 A CA 1.643 53.700 52.037 0.034 0.000 0.624 32 A CB -0.889 18.052 19.000 -0.098 0.000 0.822 32 A HN 0.607 nan 8.150 nan 0.000 0.444 33 Y N -1.028 119.316 120.300 0.073 0.000 2.181 33 Y HA -0.167 4.384 4.550 0.000 0.000 0.288 33 Y C 2.287 178.165 175.900 -0.037 0.000 1.146 33 Y CA 1.475 59.580 58.100 0.008 0.000 1.164 33 Y CB -0.280 38.256 38.460 0.127 0.000 0.982 33 Y HN 0.359 nan 8.280 nan 0.000 0.515 34 L N -0.663 120.675 121.223 0.192 0.000 2.056 34 L HA -0.179 4.161 4.340 0.000 0.000 0.207 34 L C 1.865 178.758 176.870 0.037 0.000 1.078 34 L CA 1.515 56.426 54.840 0.118 0.000 0.749 34 L CB -0.792 41.352 42.059 0.142 0.000 0.901 34 L HN 0.104 nan 8.230 nan 0.000 0.433 35 L N -1.271 119.975 121.223 0.038 0.000 2.046 35 L HA -0.168 4.173 4.340 0.000 0.000 0.208 35 L C 2.500 179.293 176.870 -0.128 0.000 1.077 35 L CA 1.439 56.273 54.840 -0.009 0.000 0.747 35 L CB -1.099 40.986 42.059 0.044 0.000 0.896 35 L HN 0.093 nan 8.230 nan 0.000 0.432 36 V N -0.927 118.832 119.914 -0.259 0.000 2.323 36 V HA -0.246 3.874 4.120 0.000 0.000 0.244 36 V C 2.396 178.182 176.094 -0.513 0.000 1.041 36 V CA 1.427 63.444 62.300 -0.473 0.000 1.025 36 V CB -0.491 30.872 31.823 -0.767 0.000 0.656 36 V HN 0.441 nan 8.190 nan 0.000 0.451 37 E N 0.334 120.278 120.200 -0.427 0.000 2.097 37 E HA -0.302 4.048 4.350 0.000 0.000 0.196 37 E C 2.081 178.647 176.600 -0.057 0.000 1.000 37 E CA 1.666 57.974 56.400 -0.154 0.000 0.804 37 E CB -0.279 29.449 29.700 0.047 0.000 0.740 37 E HN 0.568 nan 8.360 nan 0.000 0.454 38 N N 0.265 118.932 118.700 -0.055 0.000 2.205 38 N HA -0.171 4.569 4.740 0.000 0.000 0.186 38 N C 1.425 176.917 175.510 -0.030 0.000 1.015 38 N CA 1.100 54.138 53.050 -0.020 0.000 0.862 38 N CB 0.223 38.705 38.487 -0.008 0.000 0.986 38 N HN 0.121 nan 8.380 nan 0.000 0.429 39 E N -0.828 119.331 120.200 -0.069 0.000 2.251 39 E HA 0.141 4.491 4.350 0.000 0.000 0.194 39 E C 1.012 177.590 176.600 -0.036 0.000 0.964 39 E CA 0.370 56.737 56.400 -0.056 0.000 0.868 39 E CB 0.452 30.104 29.700 -0.080 0.000 0.828 39 E HN 0.380 nan 8.360 nan 0.000 0.481 40 L N -0.017 121.180 121.223 -0.044 0.000 3.016 40 L HA 0.255 4.595 4.340 0.000 0.000 0.267 40 L C 0.012 176.969 176.870 0.145 0.000 1.182 40 L CA -0.010 54.852 54.840 0.036 0.000 0.997 40 L CB 0.637 42.714 42.059 0.031 0.000 1.354 40 L HN -0.096 nan 8.230 nan 0.000 0.569 41 M N 0.963 120.637 119.600 0.123 0.000 2.393 41 M HA 0.429 4.909 4.480 0.000 0.000 0.316 41 M C -0.258 176.093 176.300 0.085 0.000 1.087 41 M CA 0.021 55.412 55.300 0.151 0.000 0.937 41 M CB 1.900 34.641 32.600 0.234 0.000 1.668 41 M HN 0.053 nan 8.290 nan 0.000 0.438 47 E N 0.588 120.796 120.200 0.014 0.000 2.299 47 E HA 0.411 4.762 4.350 0.000 0.000 0.260 47 E C -0.756 175.853 176.600 0.015 0.000 0.944 47 E CA -1.018 55.391 56.400 0.014 0.000 0.815 47 E CB 1.688 31.395 29.700 0.013 0.000 1.252 47 E HN 0.310 nan 8.360 nan 0.000 0.418 48 K N 0.878 121.287 120.400 0.014 0.000 2.276 48 K HA 0.150 4.470 4.320 0.000 0.000 0.259 48 K C 0.252 176.862 176.600 0.017 0.000 1.001 48 K CA 0.018 56.314 56.287 0.015 0.000 0.927 48 K CB 0.481 32.987 32.500 0.010 0.000 0.969 48 K HN 0.161 nan 8.250 nan 0.000 0.490 49 R N 0.657 121.169 120.500 0.020 0.000 2.594 49 R HA 0.046 4.386 4.340 0.000 0.000 0.272 49 R C 0.369 176.683 176.300 0.023 0.000 1.074 49 R CA -0.169 55.944 56.100 0.023 0.000 1.105 49 R CB 0.384 30.700 30.300 0.028 0.000 1.008 49 R HN 0.692 nan 8.270 nan 0.000 0.472 50 T N -0.897 113.672 114.554 0.024 0.000 2.816 50 T HA 0.029 4.379 4.350 0.000 0.000 0.282 50 T C 1.174 175.894 174.700 0.033 0.000 0.993 50 T CA -0.876 61.240 62.100 0.027 0.000 0.994 50 T CB 1.040 69.923 68.868 0.024 0.000 1.025 50 T HN 0.405 nan 8.240 nan 0.000 0.529 51 Q N 0.648 120.472 119.800 0.041 0.000 2.096 51 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 51 Q C 1.839 177.863 176.000 0.040 0.000 0.982 51 Q CA 1.928 57.762 55.803 0.051 0.000 0.850 51 Q CB -0.585 28.199 28.738 0.076 0.000 0.901 51 Q HN 0.741 nan 8.270 nan 0.000 0.422 52 D N 0.723 121.142 120.400 0.032 0.000 2.117 52 D HA -0.134 4.506 4.640 0.000 0.000 0.197 52 D C 1.832 178.140 176.300 0.014 0.000 0.987 52 D CA 1.036 55.046 54.000 0.016 0.000 0.829 52 D CB -0.128 40.678 40.800 0.010 0.000 0.961 52 D HN 0.387 nan 8.370 nan 0.000 0.460 53 E N -0.165 120.046 120.200 0.019 0.000 2.077 53 E HA -0.117 4.233 4.350 0.000 0.000 0.193 53 E C 2.184 178.800 176.600 0.027 0.000 0.989 53 E CA 0.733 57.145 56.400 0.020 0.000 0.800 53 E CB -0.079 29.634 29.700 0.022 0.000 0.746 53 E HN 0.301 nan 8.360 nan 0.000 0.452 54 M N 0.341 119.962 119.600 0.034 0.000 2.132 54 M HA -0.129 4.351 4.480 0.000 0.000 0.263 54 M C 2.554 178.879 176.300 0.042 0.000 1.065 54 M CA 1.288 56.616 55.300 0.047 0.000 1.122 54 M CB -0.274 32.362 32.600 0.060 0.000 1.365 54 M HN 0.133 nan 8.290 nan 0.000 0.411 55 A N 1.019 123.851 122.820 0.021 0.000 1.883 55 A HA -0.221 4.100 4.320 0.000 0.000 0.217 55 A C 1.761 179.342 177.584 -0.005 0.000 1.186 55 A CA 2.363 54.394 52.037 -0.010 0.000 0.624 55 A CB -1.226 17.753 19.000 -0.034 0.000 0.822 55 A HN 0.597 nan 8.150 nan 0.000 0.444 56 N N -0.914 117.788 118.700 0.003 0.000 2.120 56 N HA -0.175 4.566 4.740 0.000 0.000 0.188 56 N C 1.900 177.421 175.510 0.019 0.000 1.024 56 N CA 1.320 54.374 53.050 0.006 0.000 0.852 56 N CB -0.161 38.329 38.487 0.006 0.000 1.003 56 N HN 0.711 nan 8.380 nan 0.000 0.424 57 E N 0.854 121.071 120.200 0.030 0.000 2.153 57 E HA -0.134 4.216 4.350 0.000 0.000 0.194 57 E C 1.615 178.247 176.600 0.053 0.000 0.988 57 E CA 0.701 57.126 56.400 0.041 0.000 0.811 57 E CB 0.067 29.796 29.700 0.048 0.000 0.746 57 E HN 0.374 nan 8.360 nan 0.000 0.466 58 L N -0.508 120.751 121.223 0.060 0.000 2.395 58 L HA 0.081 4.422 4.340 0.000 0.000 0.218 58 L C 1.391 178.298 176.870 0.062 0.000 1.130 58 L CA 0.484 55.373 54.840 0.082 0.000 0.826 58 L CB -0.114 42.010 42.059 0.108 0.000 0.941 58 L HN 0.364 nan 8.230 nan 0.000 0.451 59 G N 1.750 110.569 108.800 0.032 0.000 2.246 59 G HA2 -0.275 3.685 3.960 0.000 0.000 0.273 59 G HA3 -0.275 3.685 3.960 0.000 0.000 0.273 59 G C 0.048 174.946 174.900 -0.003 0.000 1.055 59 G CA 0.597 45.707 45.100 0.017 0.000 0.851 59 G HN 0.492 nan 8.290 nan 0.000 0.500 60 I N -3.913 116.634 120.570 -0.038 0.000 2.892 60 I HA 0.650 4.821 4.170 0.000 0.000 0.306 60 I C -0.151 175.891 176.117 -0.125 0.000 1.078 60 I CA -1.745 59.490 61.300 -0.108 0.000 1.032 60 I CB 1.555 39.421 38.000 -0.223 0.000 1.229 60 I HN -0.127 nan 8.210 nan 0.000 0.435 61 N N 3.052 121.661 118.700 -0.152 0.000 2.441 61 N HA 0.129 4.869 4.740 0.000 0.000 0.251 61 N C 0.759 176.175 175.510 -0.157 0.000 1.242 61 N CA -0.057 52.910 53.050 -0.137 0.000 0.898 61 N CB 0.833 39.237 38.487 -0.139 0.000 1.100 61 N HN 0.620 nan 8.380 nan 0.000 0.443 62 R N 0.180 120.618 120.500 -0.104 0.000 2.117 62 R HA -0.163 4.177 4.340 0.000 0.000 0.243 62 R C 1.850 178.107 176.300 -0.071 0.000 1.143 62 R CA 1.999 58.057 56.100 -0.070 0.000 0.968 62 R CB -0.556 29.714 30.300 -0.049 0.000 0.863 62 R HN 0.745 nan 8.270 nan 0.000 0.444 63 T N -2.291 112.193 114.554 -0.117 0.000 2.867 63 T HA -0.078 4.272 4.350 0.000 0.000 0.268 63 T C 1.925 176.543 174.700 -0.136 0.000 1.057 63 T CA 1.647 63.678 62.100 -0.115 0.000 1.136 63 T CB -0.380 68.404 68.868 -0.139 0.000 0.874 63 T HN 0.106 nan 8.240 nan 0.000 0.466 64 T N 2.232 116.617 114.554 -0.282 0.000 2.737 64 T HA 0.061 4.411 4.350 0.000 0.000 0.265 64 T C 1.780 175.974 174.700 -0.844 0.000 1.038 64 T CA 1.150 62.901 62.100 -0.581 0.000 1.144 64 T CB -0.534 67.930 68.868 -0.672 0.000 0.866 64 T HN 0.217 nan 8.240 nan 0.000 0.434 65 L N 0.791 121.669 121.223 -0.576 0.000 2.042 65 L HA -0.024 4.316 4.340 0.000 0.000 0.210 65 L C 2.157 178.945 176.870 -0.137 0.000 1.076 65 L CA 1.666 56.273 54.840 -0.388 0.000 0.749 65 L CB -0.832 41.130 42.059 -0.161 0.000 0.893 65 L HN 0.462 nan 8.230 nan 0.000 0.432 66 W N 0.714 121.890 121.300 -0.207 0.000 2.335 66 W HA -0.285 4.375 4.660 0.000 0.000 0.311 66 W C 2.352 178.823 176.519 -0.080 0.000 1.213 66 W CA 2.049 59.332 57.345 -0.103 0.000 1.274 66 W CB -0.278 29.129 29.460 -0.087 0.000 1.148 66 W HN 0.438 nan 8.180 nan 0.000 0.498 67 E N 0.030 120.318 120.200 0.147 0.000 2.058 67 E HA -0.242 4.108 4.350 0.000 0.000 0.194 67 E C 1.975 178.650 176.600 0.124 0.000 0.997 67 E CA 2.465 58.931 56.400 0.111 0.000 0.801 67 E CB -1.110 28.612 29.700 0.037 0.000 0.746 67 E HN 0.136 nan 8.360 nan 0.000 0.450 68 W N 0.847 122.045 121.300 -0.170 0.000 2.358 68 W HA -0.003 4.657 4.660 0.000 0.000 0.303 68 W C 2.345 178.749 176.519 -0.191 0.000 1.208 68 W CA 0.940 58.062 57.345 -0.373 0.000 1.274 68 W CB -0.951 27.946 29.460 -0.938 0.000 1.138 68 W HN 0.174 nan 8.180 nan 0.000 0.515 69 R N -0.507 120.042 120.500 0.082 0.000 2.148 69 R HA -0.095 4.245 4.340 0.000 0.000 0.227 69 R C 2.058 178.364 176.300 0.010 0.000 1.103 69 R CA 2.043 58.230 56.100 0.145 0.000 0.983 69 R CB -0.583 29.719 30.300 0.003 0.000 0.874 69 R HN 0.252 nan 8.270 nan 0.000 0.451 70 T N -3.029 111.475 114.554 -0.084 0.000 3.000 70 T HA 0.184 4.534 4.350 0.000 0.000 0.248 70 T C 1.588 176.290 174.700 0.004 0.000 1.034 70 T CA 0.074 62.103 62.100 -0.118 0.000 1.060 70 T CB 0.393 69.093 68.868 -0.281 0.000 0.983 70 T HN 0.037 nan 8.240 nan 0.000 0.482 71 K N 0.423 120.861 120.400 0.064 0.000 2.474 71 K HA 0.271 4.591 4.320 0.000 0.000 0.204 71 K C 0.386 177.048 176.600 0.102 0.000 1.220 71 K CA -0.215 56.123 56.287 0.085 0.000 0.966 71 K CB 0.538 33.097 32.500 0.099 0.000 1.049 71 K HN 0.092 nan 8.250 nan 0.000 0.554 72 N N 2.015 120.801 118.700 0.142 0.000 2.469 72 N HA 0.018 4.759 4.740 0.000 0.000 0.239 72 N C 0.401 176.001 175.510 0.150 0.000 1.053 72 N CA 0.238 53.370 53.050 0.138 0.000 0.937 72 N CB 1.023 39.586 38.487 0.127 0.000 1.163 72 N HN 0.056 nan 8.380 nan 0.000 0.509 73 Q N 1.673 121.528 119.800 0.091 0.000 2.167 73 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 73 Q C 0.529 176.568 176.000 0.065 0.000 0.970 73 Q CA 1.202 57.046 55.803 0.069 0.000 0.855 73 Q CB 0.168 28.930 28.738 0.041 0.000 0.911 73 Q HN 0.622 nan 8.270 nan 0.000 0.438 74 D N -0.017 120.420 120.400 0.062 0.000 2.117 74 D HA -0.135 4.505 4.640 0.000 0.000 0.197 74 D C 1.690 178.041 176.300 0.085 0.000 0.987 74 D CA 0.669 54.698 54.000 0.047 0.000 0.829 74 D CB -0.375 40.430 40.800 0.008 0.000 0.961 74 D HN 0.183 nan 8.370 nan 0.000 0.460 75 F N 1.528 121.456 119.950 -0.037 0.000 2.102 75 F HA -0.132 4.395 4.527 0.000 0.000 0.298 75 F C 2.214 178.041 175.800 0.044 0.000 1.105 75 F CA 1.094 59.086 58.000 -0.014 0.000 1.239 75 F CB -0.324 38.633 39.000 -0.071 0.000 0.991 75 F HN -0.157 nan 8.300 nan 0.000 0.474 76 I N 0.458 121.066 120.570 0.063 0.000 2.163 76 I HA -0.356 3.814 4.170 0.000 0.000 0.243 76 I C 2.724 178.762 176.117 -0.132 0.000 1.085 76 I CA 1.440 62.704 61.300 -0.059 0.000 1.347 76 I CB -1.040 36.984 38.000 0.041 0.000 1.044 76 I HN 0.267 nan 8.210 nan 0.000 0.408 77 A N 0.439 123.226 122.820 -0.055 0.000 1.902 77 A HA -0.250 4.070 4.320 0.000 0.000 0.217 77 A C 2.243 179.783 177.584 -0.073 0.000 1.181 77 A CA 1.493 53.499 52.037 -0.051 0.000 0.623 77 A CB -0.966 18.032 19.000 -0.004 0.000 0.818 77 A HN 0.448 nan 8.150 nan 0.000 0.443 78 F N 0.734 120.558 119.950 -0.209 0.000 2.102 78 F HA -0.140 4.387 4.527 0.000 0.000 0.298 78 F C 2.183 177.783 175.800 -0.334 0.000 1.105 78 F CA 2.221 60.077 58.000 -0.239 0.000 1.239 78 F CB -0.285 38.579 39.000 -0.226 0.000 0.991 78 F HN 0.214 nan 8.300 nan 0.000 0.474 79 K N -0.224 119.852 120.400 -0.540 0.000 2.063 79 K HA -0.173 4.147 4.320 0.000 0.000 0.208 79 K C 2.266 178.571 176.600 -0.492 0.000 1.048 79 K CA 1.730 57.627 56.287 -0.649 0.000 0.928 79 K CB -0.350 31.737 32.500 -0.689 0.000 0.713 79 K HN 0.258 nan 8.250 nan 0.000 0.442 80 S N 0.873 116.363 115.700 -0.349 0.000 2.368 80 S HA -0.108 4.362 4.470 0.000 0.000 0.225 80 S C 1.588 176.035 174.600 -0.255 0.000 1.030 80 S CA 1.124 59.175 58.200 -0.249 0.000 0.999 80 S CB -0.178 62.922 63.200 -0.166 0.000 0.844 80 S HN 0.348 nan 8.310 nan 0.000 0.459 81 E N 0.848 120.868 120.200 -0.300 0.000 2.077 81 E HA -0.067 4.284 4.350 0.000 0.000 0.193 81 E C 2.278 178.678 176.600 -0.333 0.000 0.989 81 E CA 0.718 56.954 56.400 -0.273 0.000 0.800 81 E CB -0.557 28.996 29.700 -0.245 0.000 0.746 81 E HN 0.337 nan 8.360 nan 0.000 0.452 82 V N 1.701 121.274 119.914 -0.569 0.000 2.343 82 V HA -0.262 3.858 4.120 0.000 0.000 0.247 82 V C 2.472 178.429 176.094 -0.229 0.000 1.051 82 V CA 1.806 63.795 62.300 -0.520 0.000 1.036 82 V CB -0.907 30.340 31.823 -0.960 0.000 0.654 82 V HN 0.243 nan 8.190 nan 0.000 0.451 83 A N 0.060 122.705 122.820 -0.292 0.000 1.908 83 A HA -0.273 4.047 4.320 0.000 0.000 0.218 83 A C 1.983 179.527 177.584 -0.066 0.000 1.181 83 A CA 2.109 54.032 52.037 -0.190 0.000 0.627 83 A CB -0.688 18.190 19.000 -0.203 0.000 0.818 83 A HN 0.549 nan 8.150 nan 0.000 0.445 84 D N -0.540 119.806 120.400 -0.089 0.000 2.123 84 D HA -0.121 4.519 4.640 0.000 0.000 0.196 84 D C 2.225 178.516 176.300 -0.014 0.000 0.992 84 D CA 1.596 55.564 54.000 -0.053 0.000 0.833 84 D CB -0.445 40.312 40.800 -0.072 0.000 0.954 84 D HN 0.416 nan 8.370 nan 0.000 0.455 85 S N -0.727 114.976 115.700 0.005 0.000 2.355 85 S HA -0.127 4.344 4.470 0.000 0.000 0.222 85 S C 1.874 176.500 174.600 0.044 0.000 1.031 85 S CA 0.605 58.816 58.200 0.019 0.000 0.993 85 S CB -0.368 62.844 63.200 0.020 0.000 0.859 85 S HN 0.071 nan 8.310 nan 0.000 0.453 86 F N 1.279 121.182 119.950 -0.079 0.000 2.161 86 F HA -0.005 4.522 4.527 0.000 0.000 0.300 86 F C 2.042 177.807 175.800 -0.058 0.000 1.089 86 F CA 0.913 58.881 58.000 -0.054 0.000 1.282 86 F CB -0.659 38.309 39.000 -0.053 0.000 1.010 86 F HN 0.258 nan 8.300 nan 0.000 0.485 87 L N 0.098 121.390 121.223 0.115 0.000 2.056 87 L HA -0.035 4.305 4.340 0.000 0.000 0.207 87 L C 2.438 179.296 176.870 -0.020 0.000 1.078 87 L CA 1.824 56.682 54.840 0.030 0.000 0.749 87 L CB -1.187 40.874 42.059 0.003 0.000 0.901 87 L HN 0.042 nan 8.230 nan 0.000 0.433 88 A N -0.920 121.881 122.820 -0.032 0.000 1.917 88 A HA -0.266 4.054 4.320 0.000 0.000 0.219 88 A C 2.292 179.823 177.584 -0.088 0.000 1.182 88 A CA 1.880 53.879 52.037 -0.063 0.000 0.633 88 A CB -0.770 18.196 19.000 -0.056 0.000 0.819 88 A HN 0.554 nan 8.150 nan 0.000 0.448 89 E N 0.106 120.253 120.200 -0.089 0.000 2.409 89 E HA -0.147 4.203 4.350 0.000 0.000 0.198 89 E C 0.725 177.263 176.600 -0.103 0.000 1.024 89 E CA 0.685 57.017 56.400 -0.113 0.000 0.861 89 E CB -0.059 29.542 29.700 -0.164 0.000 0.788 89 E HN 0.413 nan 8.360 nan 0.000 0.521 90 K N 0.486 120.834 120.400 -0.088 0.000 2.525 90 K HA -0.024 4.297 4.320 0.000 0.000 0.192 90 K C 1.739 178.254 176.600 -0.142 0.000 1.029 90 K CA -0.014 56.223 56.287 -0.083 0.000 1.029 90 K CB -0.098 32.373 32.500 -0.048 0.000 0.814 90 K HN 0.135 nan 8.250 nan 0.000 0.503 91 R N 2.230 122.604 120.500 -0.209 0.000 2.094 91 R HA -0.181 4.159 4.340 0.000 0.000 0.239 91 R C 2.035 178.034 176.300 -0.501 0.000 1.137 91 R CA 2.064 57.919 56.100 -0.409 0.000 0.943 91 R CB 0.032 30.053 30.300 -0.464 0.000 0.850 91 R HN 0.270 nan 8.270 nan 0.000 0.433 92 E N 0.566 120.597 120.200 -0.281 0.000 2.204 92 E HA -0.246 4.105 4.350 0.000 0.000 0.195 92 E C 1.614 178.200 176.600 -0.023 0.000 0.990 92 E CA 1.357 57.688 56.400 -0.116 0.000 0.821 92 E CB -0.295 29.394 29.700 -0.018 0.000 0.750 92 E HN 0.590 nan 8.360 nan 0.000 0.477 93 Q N 0.686 120.457 119.800 -0.048 0.000 2.079 93 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 93 Q C 2.550 178.561 176.000 0.018 0.000 0.974 93 Q CA 1.588 57.389 55.803 -0.004 0.000 0.840 93 Q CB -0.026 28.704 28.738 -0.013 0.000 0.898 93 Q HN 0.180 nan 8.270 nan 0.000 0.430 94 V N 0.263 120.166 119.914 -0.019 0.000 2.295 94 V HA -0.265 3.855 4.120 0.000 0.000 0.246 94 V C 1.993 178.195 176.094 0.179 0.000 1.049 94 V CA 1.655 63.977 62.300 0.038 0.000 1.024 94 V CB -0.770 31.043 31.823 -0.017 0.000 0.648 94 V HN 0.326 nan 8.190 nan 0.000 0.447 95 Y N 0.448 120.767 120.300 0.033 0.000 2.207 95 Y HA -0.203 4.347 4.550 0.000 0.000 0.287 95 Y C 2.981 178.920 175.900 0.064 0.000 1.156 95 Y CA 1.219 59.354 58.100 0.058 0.000 1.182 95 Y CB -1.260 37.239 38.460 0.065 0.000 0.979 95 Y HN 0.284 nan 8.280 nan 0.000 0.521 96 S N -0.237 115.591 115.700 0.214 0.000 2.368 96 S HA -0.156 4.314 4.470 0.000 0.000 0.225 96 S C 2.129 176.790 174.600 0.101 0.000 1.030 96 S CA 1.250 59.527 58.200 0.130 0.000 0.999 96 S CB 0.004 63.257 63.200 0.087 0.000 0.844 96 S HN 0.249 nan 8.310 nan 0.000 0.459 97 K N 0.986 121.443 120.400 0.096 0.000 2.097 97 K HA 0.047 4.368 4.320 0.000 0.000 0.205 97 K C 2.066 178.713 176.600 0.079 0.000 1.050 97 K CA 0.643 56.973 56.287 0.072 0.000 0.938 97 K CB -1.120 31.416 32.500 0.060 0.000 0.718 97 K HN 0.394 nan 8.250 nan 0.000 0.442 98 L N 1.021 122.311 121.223 0.112 0.000 2.012 98 L HA -0.156 4.184 4.340 0.000 0.000 0.210 98 L C 2.185 179.104 176.870 0.081 0.000 1.073 98 L CA 1.638 56.543 54.840 0.108 0.000 0.748 98 L CB -0.381 41.767 42.059 0.149 0.000 0.891 98 L HN 0.066 nan 8.230 nan 0.000 0.431 99 M N -1.103 118.549 119.600 0.086 0.000 2.159 99 M HA -0.217 4.263 4.480 0.000 0.000 0.263 99 M C 2.283 178.596 176.300 0.022 0.000 1.063 99 M CA 1.584 56.910 55.300 0.043 0.000 1.110 99 M CB -1.202 31.430 32.600 0.054 0.000 1.374 99 M HN 0.427 nan 8.290 nan 0.000 0.411 100 Q N -0.436 119.385 119.800 0.034 0.000 2.124 100 Q HA -0.158 4.183 4.340 0.000 0.000 0.202 100 Q C 2.015 178.024 176.000 0.016 0.000 0.977 100 Q CA 1.002 56.819 55.803 0.023 0.000 0.850 100 Q CB -0.144 28.611 28.738 0.028 0.000 0.901 100 Q HN 0.273 nan 8.270 nan 0.000 0.429 101 L N 0.109 121.345 121.223 0.022 0.000 2.109 101 L HA -0.120 4.220 4.340 0.000 0.000 0.207 101 L C 1.945 178.818 176.870 0.005 0.000 1.086 101 L CA 1.476 56.327 54.840 0.017 0.000 0.760 101 L CB -0.301 41.774 42.059 0.026 0.000 0.910 101 L HN 0.240 nan 8.230 nan 0.000 0.437 102 I N -1.447 119.121 120.570 -0.003 0.000 2.286 102 I HA -0.266 3.904 4.170 0.000 0.000 0.245 102 I C 1.847 177.943 176.117 -0.034 0.000 1.104 102 I CA 1.170 62.453 61.300 -0.028 0.000 1.397 102 I CB -0.087 37.874 38.000 -0.065 0.000 1.072 102 I HN 0.149 nan 8.210 nan 0.000 0.417 103 L N -0.060 121.145 121.223 -0.029 0.000 2.585 103 L HA 0.236 4.576 4.340 0.000 0.000 0.226 103 L C 1.462 178.322 176.870 -0.017 0.000 1.113 103 L CA -0.328 54.495 54.840 -0.029 0.000 0.876 103 L CB -0.484 41.556 42.059 -0.031 0.000 1.072 103 L HN 0.152 nan 8.230 nan 0.000 0.468 104 G N 0.569 109.363 108.800 -0.009 0.000 2.611 104 G HA2 0.148 4.108 3.960 0.000 0.000 0.273 104 G HA3 0.148 4.108 3.960 0.000 0.000 0.273 104 G C -1.496 173.401 174.900 -0.005 0.000 1.305 104 G CA -0.605 44.493 45.100 -0.004 0.000 1.010 104 G HN -0.047 nan 8.290 nan 0.000 0.509 105 P HA -0.074 nan 4.420 nan 0.000 0.222 105 P C 0.376 177.674 177.300 -0.003 0.000 1.147 105 P CA 1.106 64.204 63.100 -0.003 0.000 0.790 105 P CB 0.310 32.009 31.700 -0.001 0.000 0.780 106 Q N 0.363 120.162 119.800 -0.002 0.000 2.788 106 Q HA 0.321 4.662 4.340 0.000 0.000 0.285 106 Q C -2.452 173.546 176.000 -0.002 0.000 1.063 106 Q CA -2.013 53.789 55.803 -0.001 0.000 0.958 106 Q CB 0.567 29.306 28.738 0.001 0.000 1.211 106 Q HN 0.192 nan 8.270 nan 0.000 0.478 107 P HA -0.080 nan 4.420 nan 0.000 0.263 107 P C -0.385 176.912 177.300 -0.004 0.000 1.195 107 P CA 0.260 63.354 63.100 -0.009 0.000 0.762 107 P CB 0.864 32.554 31.700 -0.017 0.000 0.799 108 S N 2.950 118.650 115.700 -0.000 0.000 2.439 108 S HA 0.115 4.585 4.470 0.000 0.000 0.282 108 S C 1.316 175.921 174.600 0.008 0.000 1.170 108 S CA -0.702 57.502 58.200 0.006 0.000 1.054 108 S CB -0.054 63.154 63.200 0.013 0.000 0.956 108 S HN 0.150 nan 8.310 nan 0.000 0.490 109 V N 6.017 125.935 119.914 0.008 0.000 2.515 109 V HA -0.070 4.050 4.120 0.000 0.000 0.250 109 V C 2.525 178.631 176.094 0.020 0.000 1.058 109 V CA 1.823 64.129 62.300 0.011 0.000 1.064 109 V CB -0.768 31.060 31.823 0.009 0.000 0.675 109 V HN 0.809 nan 8.190 nan 0.000 0.461 110 K N 1.523 121.935 120.400 0.020 0.000 2.097 110 K HA -0.090 4.230 4.320 0.000 0.000 0.206 110 K C 2.066 178.687 176.600 0.035 0.000 1.049 110 K CA 1.716 58.018 56.287 0.024 0.000 0.933 110 K CB -0.644 31.868 32.500 0.020 0.000 0.717 110 K HN 0.383 nan 8.250 nan 0.000 0.442 111 A N 0.512 123.354 122.820 0.036 0.000 1.930 111 A HA -0.126 4.194 4.320 0.000 0.000 0.217 111 A C 2.175 179.806 177.584 0.078 0.000 1.175 111 A CA 1.802 53.871 52.037 0.053 0.000 0.627 111 A CB -0.512 18.515 19.000 0.045 0.000 0.815 111 A HN 0.394 nan 8.150 nan 0.000 0.443 112 M N -0.900 118.732 119.600 0.055 0.000 2.108 112 M HA -0.248 4.232 4.480 0.000 0.000 0.261 112 M C 2.503 178.871 176.300 0.113 0.000 1.066 112 M CA 2.094 57.435 55.300 0.068 0.000 1.107 112 M CB -0.424 32.188 32.600 0.020 0.000 1.356 112 M HN 0.669 nan 8.290 nan 0.000 0.406 113 Q N 1.112 120.956 119.800 0.074 0.000 2.050 113 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 113 Q C 1.983 178.023 176.000 0.067 0.000 0.980 113 Q CA 1.439 57.281 55.803 0.065 0.000 0.840 113 Q CB -0.130 28.631 28.738 0.038 0.000 0.898 113 Q HN 0.549 nan 8.270 nan 0.000 0.424 114 L N -0.240 121.020 121.223 0.062 0.000 2.042 114 L HA -0.216 4.125 4.340 0.000 0.000 0.210 114 L C 2.506 179.392 176.870 0.025 0.000 1.076 114 L CA 1.616 56.476 54.840 0.034 0.000 0.749 114 L CB -0.774 41.309 42.059 0.039 0.000 0.893 114 L HN 0.358 nan 8.230 nan 0.000 0.432 115 Y N 0.632 120.922 120.300 -0.017 0.000 2.128 115 Y HA -0.312 4.238 4.550 0.000 0.000 0.284 115 Y C 2.645 178.585 175.900 0.067 0.000 1.154 115 Y CA 1.901 60.006 58.100 0.009 0.000 1.149 115 Y CB -0.130 38.357 38.460 0.046 0.000 0.976 115 Y HN 0.037 nan 8.280 nan 0.000 0.505 116 M N -0.328 119.422 119.600 0.250 0.000 2.200 116 M HA -0.229 4.251 4.480 0.000 0.000 0.265 116 M C 2.145 178.472 176.300 0.045 0.000 1.066 116 M CA 1.653 57.071 55.300 0.198 0.000 1.127 116 M CB -0.275 32.435 32.600 0.183 0.000 1.379 116 M HN 0.318 nan 8.290 nan 0.000 0.420 117 Q N -0.247 119.546 119.800 -0.011 0.000 2.167 117 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 117 Q C 2.046 177.945 176.000 -0.168 0.000 0.970 117 Q CA 1.104 56.870 55.803 -0.061 0.000 0.855 117 Q CB -0.209 28.500 28.738 -0.048 0.000 0.911 117 Q HN 0.284 nan 8.270 nan 0.000 0.438 118 R N 0.451 120.755 120.500 -0.327 0.000 2.105 118 R HA -0.140 4.200 4.340 0.000 0.000 0.239 118 R C 0.806 176.634 176.300 -0.786 0.000 1.135 118 R CA 1.535 57.255 56.100 -0.634 0.000 0.967 118 R CB -0.174 29.531 30.300 -0.992 0.000 0.861 118 R HN 0.169 nan 8.270 nan 0.000 0.442 119 F N -0.580 119.246 119.950 -0.207 0.000 2.641 119 F HA 0.395 4.922 4.527 0.000 0.000 0.302 119 F C 1.269 177.018 175.800 -0.085 0.000 1.098 119 F CA 0.077 57.982 58.000 -0.158 0.000 1.318 119 F CB 0.462 39.335 39.000 -0.212 0.000 1.035 119 F HN 0.221 nan 8.300 nan 0.000 0.551 120 G N 1.195 110.000 108.800 0.008 0.000 2.273 120 G HA2 -0.295 3.665 3.960 0.000 0.000 0.280 120 G HA3 -0.295 3.665 3.960 0.000 0.000 0.280 120 G C 0.865 175.791 174.900 0.043 0.000 1.047 120 G CA 0.491 45.600 45.100 0.015 0.000 0.869 120 G HN 0.479 nan 8.290 nan 0.000 0.502 121 L N -1.389 119.872 121.223 0.063 0.000 2.446 121 L HA 0.298 4.639 4.340 0.000 0.000 0.219 121 L C 1.378 178.278 176.870 0.049 0.000 1.116 121 L CA 0.371 55.253 54.840 0.070 0.000 0.844 121 L CB -0.055 42.069 42.059 0.108 0.000 0.970 121 L HN 0.263 nan 8.230 nan 0.000 0.457 122 L N -0.046 121.200 121.223 0.037 0.000 2.295 122 L HA 0.389 4.729 4.340 0.000 0.000 0.285 122 L C -0.304 176.577 176.870 0.018 0.000 1.035 122 L CA -0.147 54.710 54.840 0.028 0.000 0.806 122 L CB 1.551 43.626 42.059 0.027 0.000 1.214 122 L HN -0.139 nan 8.230 nan 0.000 0.426 123 T N 1.080 115.644 114.554 0.016 0.000 2.856 123 T HA 0.379 4.729 4.350 0.000 0.000 0.283 123 T C -0.879 173.827 174.700 0.009 0.000 1.008 123 T CA -0.669 61.438 62.100 0.011 0.000 0.997 123 T CB 1.615 70.490 68.868 0.011 0.000 0.992 123 T HN 0.401 nan 8.240 nan 0.000 0.454 124 D N 2.478 122.882 120.400 0.007 0.000 2.375 124 D HA 0.326 4.966 4.640 0.000 0.000 0.247 124 D C -0.289 176.014 176.300 0.004 0.000 1.061 124 D CA -0.581 53.423 54.000 0.005 0.000 0.834 124 D CB 1.978 42.780 40.800 0.004 0.000 1.247 124 D HN 0.309 nan 8.370 nan 0.000 0.489 125 K N 1.820 122.223 120.400 0.004 0.000 2.130 125 K HA 0.408 4.728 4.320 0.000 0.000 0.268 125 K C -0.140 176.462 176.600 0.003 0.000 0.983 125 K CA -0.852 55.437 56.287 0.003 0.000 0.893 125 K CB 1.695 34.197 32.500 0.004 0.000 1.066 125 K HN 0.051 nan 8.250 nan 0.000 0.450 126 K N 1.938 122.339 120.400 0.002 0.000 2.397 126 K HA 0.325 4.646 4.320 0.000 0.000 0.253 126 K C -0.940 175.661 176.600 0.001 0.000 0.932 126 K CA -0.824 55.464 56.287 0.002 0.000 0.795 126 K CB 2.214 34.715 32.500 0.001 0.000 1.159 126 K HN 0.255 nan 8.250 nan 0.000 0.424 127 V N 4.719 124.634 119.914 0.001 0.000 2.311 127 V HA 0.295 4.416 4.120 0.000 0.000 0.275 127 V C 0.246 176.341 176.094 0.001 0.000 1.022 127 V CA -0.800 61.500 62.300 0.001 0.000 0.830 127 V CB 0.725 32.548 31.823 0.001 0.000 1.012 127 V HN 0.543 nan 8.190 nan 0.000 0.452 128 I N 4.811 125.382 120.570 0.001 0.000 2.365 128 I HA 0.480 4.650 4.170 0.000 0.000 0.291 128 I C 0.359 176.476 176.117 0.000 0.000 1.004 128 I CA -0.064 61.236 61.300 0.000 0.000 1.311 128 I CB 1.183 39.184 38.000 0.000 0.000 1.401 128 I HN 0.670 nan 8.210 nan 0.000 0.491 129 E N 3.256 123.456 120.200 0.000 0.000 2.343 129 E HA 0.757 5.108 4.350 0.000 0.000 0.270 129 E C 0.047 176.648 176.600 0.000 0.000 0.895 129 E CA -0.766 55.635 56.400 0.000 0.000 0.767 129 E CB 2.690 32.390 29.700 0.000 0.000 1.248 129 E HN 0.832 nan 8.360 nan 0.000 0.440 130 G N 1.923 110.723 108.800 0.000 0.000 2.337 130 G HA2 0.031 3.991 3.960 0.000 0.000 0.197 130 G HA3 0.031 3.991 3.960 0.000 0.000 0.197 130 G C -1.727 173.173 174.900 -0.000 0.000 1.238 130 G CA -0.273 44.827 45.100 0.000 0.000 1.119 130 G HN 0.726 nan 8.290 nan 0.000 0.514 131 D N -0.839 119.561 120.400 -0.000 0.000 2.661 131 D HA 0.747 5.388 4.640 0.000 0.000 0.228 131 D C -0.320 175.980 176.300 -0.000 0.000 1.210 131 D CA -0.385 53.615 54.000 -0.000 0.000 0.826 131 D CB 1.710 42.510 40.800 -0.000 0.000 1.542 131 D HN 1.317 nan 8.370 nan 0.000 0.447 132 L N 0.000 121.223 121.223 -0.000 0.000 2.949 132 L HA 0.000 4.340 4.340 0.000 0.000 0.249 132 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 132 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502