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 3f1z_1_J DATA FIRST_RESID 36 DATA SEQUENCE QPGDDAVASX QTYSVAQFLQ PFTLNPAKAS SDYLGKWVKV RGVIVDIRRK DATA SEQUENCE SGIAGSYYFI VTXRDEQNKT DKRLTFNFGS HNSADVEALS NGSVATIVGQ DATA SEQUENCE VHQVQDSTIP TLQNPKVVK 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 36 Q HA 0.000 nan 4.340 nan 0.000 0.214 36 Q C 0.000 175.711 176.000 -0.482 0.000 1.003 36 Q CA 0.000 55.561 55.803 -0.403 0.000 1.022 36 Q CB 0.000 28.638 28.738 -0.166 0.000 1.108 37 P HA 0.297 nan 4.420 nan 0.000 0.269 37 P C -0.136 176.997 177.300 -0.278 0.000 1.209 37 P CA -0.161 62.662 63.100 -0.462 0.000 0.776 37 P CB 0.603 31.992 31.700 -0.518 0.000 0.876 38 G N 0.724 109.422 108.800 -0.170 0.000 2.572 38 G HA2 0.032 3.992 3.960 0.000 0.000 0.261 38 G HA3 0.032 3.992 3.960 0.000 0.000 0.261 38 G C 0.415 175.261 174.900 -0.091 0.000 1.197 38 G CA -0.443 44.592 45.100 -0.108 0.000 0.870 38 G HN 0.408 nan 8.290 nan 0.000 0.548 39 D N 0.131 120.493 120.400 -0.063 0.000 2.221 39 D HA -0.097 4.543 4.640 0.000 0.000 0.204 39 D C 1.761 178.038 176.300 -0.038 0.000 0.982 39 D CA 1.088 55.061 54.000 -0.046 0.000 0.857 39 D CB 0.080 40.861 40.800 -0.032 0.000 0.934 39 D HN 0.375 nan 8.370 nan 0.000 0.475 40 D N 0.261 120.639 120.400 -0.037 0.000 2.077 40 D HA -0.061 4.579 4.640 0.000 0.000 0.196 40 D C 2.063 178.345 176.300 -0.030 0.000 0.986 40 D CA 1.613 55.596 54.000 -0.028 0.000 0.829 40 D CB -0.420 40.365 40.800 -0.025 0.000 0.983 40 D HN 0.129 nan 8.370 nan 0.000 0.453 41 A N 0.320 123.114 122.820 -0.043 0.000 1.978 41 A HA -0.147 4.173 4.320 0.000 0.000 0.220 41 A C 2.406 179.966 177.584 -0.040 0.000 1.170 41 A CA 1.206 53.217 52.037 -0.044 0.000 0.636 41 A CB -0.721 18.238 19.000 -0.069 0.000 0.810 41 A HN 0.166 nan 8.150 nan 0.000 0.448 42 V N -0.586 119.296 119.914 -0.053 0.000 2.515 42 V HA -0.178 3.942 4.120 0.000 0.000 0.250 42 V C 2.823 178.912 176.094 -0.008 0.000 1.058 42 V CA 1.773 64.052 62.300 -0.035 0.000 1.064 42 V CB -0.823 30.972 31.823 -0.047 0.000 0.675 42 V HN 0.605 nan 8.190 nan 0.000 0.461 43 A N 0.023 122.837 122.820 -0.011 0.000 2.169 43 A HA 0.121 4.441 4.320 0.000 0.000 0.212 43 A C 1.574 179.160 177.584 0.002 0.000 1.153 43 A CA 0.836 52.871 52.037 -0.003 0.000 0.756 43 A CB -0.175 18.821 19.000 -0.007 0.000 0.813 43 A HN 0.618 nan 8.150 nan 0.000 0.471 47 T N 1.591 116.146 114.554 0.002 0.000 2.795 47 T HA 0.529 4.879 4.350 0.000 0.000 0.282 47 T C -1.099 173.637 174.700 0.060 0.000 0.980 47 T CA -0.263 61.875 62.100 0.064 0.000 1.012 47 T CB 0.208 69.111 68.868 0.059 0.000 0.936 47 T HN 0.215 nan 8.240 nan 0.000 0.457 48 Y N 1.688 122.030 120.300 0.070 0.000 2.335 48 Y HA 0.432 4.982 4.550 0.000 0.000 0.323 48 Y C 1.330 177.284 175.900 0.090 0.000 1.224 48 Y CA -0.647 57.513 58.100 0.100 0.000 1.241 48 Y CB 1.008 39.548 38.460 0.133 0.000 1.235 48 Y HN 0.686 nan 8.280 nan 0.000 0.492 49 S N -0.185 115.681 115.700 0.276 0.000 2.669 49 S HA 0.263 4.733 4.470 0.000 0.000 0.270 49 S C 0.818 175.562 174.600 0.240 0.000 1.225 49 S CA -0.743 57.577 58.200 0.200 0.000 0.991 49 S CB 1.073 64.362 63.200 0.148 0.000 0.987 49 S HN 0.449 nan 8.310 nan 0.000 0.552 50 V N 1.437 121.459 119.914 0.181 0.000 2.295 50 V HA -0.138 3.982 4.120 0.000 0.000 0.246 50 V C 3.011 179.211 176.094 0.176 0.000 1.049 50 V CA 2.303 64.711 62.300 0.180 0.000 1.024 50 V CB -1.800 30.102 31.823 0.131 0.000 0.648 50 V HN 1.017 nan 8.190 nan 0.000 0.447 51 A N -0.739 122.166 122.820 0.140 0.000 1.917 51 A HA -0.332 3.988 4.320 0.000 0.000 0.219 51 A C 2.179 179.856 177.584 0.156 0.000 1.182 51 A CA 2.249 54.357 52.037 0.118 0.000 0.633 51 A CB -0.532 18.525 19.000 0.094 0.000 0.819 51 A HN 0.647 nan 8.150 nan 0.000 0.448 52 Q N -2.119 117.814 119.800 0.221 0.000 2.079 52 Q HA -0.129 4.212 4.340 0.000 0.000 0.200 52 Q C 1.927 178.167 176.000 0.399 0.000 0.974 52 Q CA 1.596 57.577 55.803 0.296 0.000 0.840 52 Q CB -0.266 28.670 28.738 0.331 0.000 0.898 52 Q HN 0.768 nan 8.270 nan 0.000 0.430 53 F N 0.752 120.827 119.950 0.209 0.000 2.206 53 F HA -0.057 4.470 4.527 0.000 0.000 0.298 53 F C 1.514 177.330 175.800 0.027 0.000 1.090 53 F CA 1.027 58.986 58.000 -0.068 0.000 1.323 53 F CB 0.058 38.819 39.000 -0.399 0.000 1.028 53 F HN -0.059 nan 8.300 nan 0.000 0.492 54 L N 0.138 121.308 121.223 -0.088 0.000 2.492 54 L HA -0.071 4.269 4.340 0.000 0.000 0.223 54 L C 2.244 179.128 176.870 0.024 0.000 1.132 54 L CA 0.497 55.265 54.840 -0.119 0.000 0.850 54 L CB -0.713 41.300 42.059 -0.078 0.000 0.966 54 L HN 0.233 nan 8.230 nan 0.000 0.454 55 Q N 1.700 121.525 119.800 0.042 0.000 2.045 55 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 55 Q C -0.643 175.360 176.000 0.005 0.000 0.991 55 Q CA 2.239 58.068 55.803 0.044 0.000 0.851 55 Q CB -1.298 27.484 28.738 0.073 0.000 0.911 55 Q HN 0.237 nan 8.270 nan 0.000 0.418 56 P HA -0.138 nan 4.420 nan 0.000 0.218 56 P C 0.806 177.957 177.300 -0.249 0.000 1.148 56 P CA 1.264 64.276 63.100 -0.146 0.000 0.822 56 P CB -0.293 31.301 31.700 -0.177 0.000 0.784 57 F N 0.075 119.928 119.950 -0.161 0.000 2.293 57 F HA -0.089 4.438 4.527 0.000 0.000 0.300 57 F C 2.374 178.112 175.800 -0.104 0.000 1.086 57 F CA 1.395 59.298 58.000 -0.161 0.000 1.375 57 F CB -1.475 37.369 39.000 -0.260 0.000 1.045 57 F HN -0.085 nan 8.300 nan 0.000 0.516 58 T N 0.043 114.637 114.554 0.066 0.000 2.857 58 T HA -0.092 4.258 4.350 0.000 0.000 0.266 58 T C 1.921 176.625 174.700 0.007 0.000 1.048 58 T CA 0.782 62.901 62.100 0.032 0.000 1.139 58 T CB -0.209 68.674 68.868 0.025 0.000 0.874 58 T HN -0.011 nan 8.240 nan 0.000 0.455 59 L N 0.937 122.151 121.223 -0.015 0.000 2.068 59 L HA 0.277 4.617 4.340 0.000 0.000 0.204 59 L C 0.818 177.667 176.870 -0.035 0.000 1.076 59 L CA 1.328 56.152 54.840 -0.026 0.000 0.753 59 L CB -0.355 41.682 42.059 -0.036 0.000 0.910 59 L HN 0.222 nan 8.230 nan 0.000 0.439 60 N N -1.657 117.006 118.700 -0.062 0.000 2.875 60 N HA 0.124 4.864 4.740 0.000 0.000 0.253 60 N C -2.412 173.041 175.510 -0.094 0.000 1.296 60 N CA -0.896 52.117 53.050 -0.061 0.000 0.816 60 N CB 1.464 39.913 38.487 -0.064 0.000 1.504 60 N HN -0.201 nan 8.380 nan 0.000 0.582 61 P HA 0.024 nan 4.420 nan 0.000 0.221 61 P C 1.078 178.383 177.300 0.008 0.000 1.150 61 P CA 0.834 63.961 63.100 0.045 0.000 0.800 61 P CB 0.358 32.148 31.700 0.149 0.000 0.787 62 A N 0.491 123.306 122.820 -0.007 0.000 1.902 62 A HA -0.207 4.113 4.320 0.000 0.000 0.217 62 A C 2.351 179.910 177.584 -0.042 0.000 1.181 62 A CA 2.034 54.066 52.037 -0.008 0.000 0.623 62 A CB -1.139 17.855 19.000 -0.009 0.000 0.818 62 A HN 0.167 nan 8.150 nan 0.000 0.443 63 K N -0.335 120.019 120.400 -0.077 0.000 2.025 63 K HA 0.009 4.329 4.320 0.000 0.000 0.207 63 K C 2.170 178.679 176.600 -0.151 0.000 1.049 63 K CA 1.255 57.484 56.287 -0.096 0.000 0.933 63 K CB -0.409 32.035 32.500 -0.092 0.000 0.714 63 K HN 0.291 nan 8.250 nan 0.000 0.438 64 A N 0.713 123.360 122.820 -0.289 0.000 1.892 64 A HA -0.236 4.084 4.320 0.000 0.000 0.218 64 A C 2.260 179.672 177.584 -0.287 0.000 1.188 64 A CA 2.397 54.114 52.037 -0.533 0.000 0.631 64 A CB -1.265 16.870 19.000 -1.442 0.000 0.822 64 A HN 0.506 nan 8.150 nan 0.000 0.447 65 S N -0.809 114.822 115.700 -0.116 0.000 2.370 65 S HA -0.174 4.296 4.470 0.000 0.000 0.226 65 S C 2.328 176.985 174.600 0.096 0.000 1.033 65 S CA 2.125 60.416 58.200 0.153 0.000 1.011 65 S CB -0.475 62.822 63.200 0.163 0.000 0.852 65 S HN 0.697 nan 8.310 nan 0.000 0.457 66 S N 0.520 116.232 115.700 0.021 0.000 2.387 66 S HA -0.090 4.380 4.470 0.000 0.000 0.226 66 S C 1.478 176.073 174.600 -0.008 0.000 1.026 66 S CA 1.458 59.661 58.200 0.005 0.000 0.972 66 S CB -0.694 62.496 63.200 -0.016 0.000 0.814 66 S HN 0.593 nan 8.310 nan 0.000 0.477 67 D N -0.247 120.126 120.400 -0.044 0.000 2.219 67 D HA -0.007 4.634 4.640 0.000 0.000 0.205 67 D C 0.899 177.115 176.300 -0.140 0.000 0.970 67 D CA 1.000 54.931 54.000 -0.116 0.000 0.851 67 D CB -0.207 40.471 40.800 -0.204 0.000 0.943 67 D HN 0.535 nan 8.370 nan 0.000 0.488 68 Y N -0.018 120.283 120.300 0.002 0.000 2.457 68 Y HA 0.179 4.729 4.550 0.000 0.000 0.263 68 Y C 0.502 176.434 175.900 0.053 0.000 1.164 68 Y CA -0.682 57.458 58.100 0.067 0.000 1.274 68 Y CB 0.228 38.782 38.460 0.156 0.000 1.097 68 Y HN -0.129 nan 8.280 nan 0.000 0.523 69 L N 0.854 122.168 121.223 0.151 0.000 2.628 69 L HA 0.178 4.518 4.340 0.000 0.000 0.274 69 L C 1.281 178.170 176.870 0.033 0.000 1.209 69 L CA 1.194 56.081 54.840 0.079 0.000 0.930 69 L CB -0.156 41.922 42.059 0.031 0.000 1.183 69 L HN 0.513 nan 8.230 nan 0.000 0.492 70 G N 2.851 111.644 108.800 -0.011 0.000 2.184 70 G HA2 -0.292 3.668 3.960 0.000 0.000 0.264 70 G HA3 -0.292 3.668 3.960 0.000 0.000 0.264 70 G C 0.540 175.376 174.900 -0.106 0.000 0.975 70 G CA 0.517 45.570 45.100 -0.079 0.000 0.642 70 G HN 0.603 nan 8.290 nan 0.000 0.536 71 K N -0.940 119.444 120.400 -0.026 0.000 2.087 71 K HA 0.521 4.841 4.320 0.000 0.000 0.255 71 K C -0.534 176.015 176.600 -0.085 0.000 0.988 71 K CA -0.768 55.549 56.287 0.050 0.000 0.915 71 K CB 0.919 33.552 32.500 0.221 0.000 1.043 71 K HN 0.171 nan 8.250 nan 0.000 0.457 72 W N 1.961 123.346 121.300 0.141 0.000 2.433 72 W HA 0.371 5.031 4.660 0.000 0.000 0.315 72 W C -0.378 176.204 176.519 0.104 0.000 1.087 72 W CA -0.620 56.780 57.345 0.091 0.000 1.205 72 W CB 1.271 30.775 29.460 0.073 0.000 1.288 72 W HN 0.202 nan 8.180 nan 0.000 0.504 73 V N 0.533 120.560 119.914 0.189 0.000 2.914 73 V HA 0.631 4.751 4.120 0.000 0.000 0.314 73 V C -0.870 175.271 176.094 0.080 0.000 1.084 73 V CA -1.810 60.541 62.300 0.085 0.000 0.963 73 V CB 1.870 33.448 31.823 -0.409 0.000 1.025 73 V HN 0.513 nan 8.190 nan 0.000 0.432 74 K N 2.507 123.012 120.400 0.176 0.000 2.339 74 K HA 0.756 5.076 4.320 0.000 0.000 0.264 74 K C -1.518 175.176 176.600 0.157 0.000 0.986 74 K CA -0.501 55.874 56.287 0.147 0.000 0.866 74 K CB 1.704 34.291 32.500 0.144 0.000 1.103 74 K HN 0.764 nan 8.250 nan 0.000 0.441 75 V N 4.259 124.233 119.914 0.101 0.000 2.604 75 V HA 0.509 4.629 4.120 0.000 0.000 0.305 75 V C -0.410 175.757 176.094 0.122 0.000 1.043 75 V CA -1.002 61.368 62.300 0.117 0.000 0.888 75 V CB 1.603 33.459 31.823 0.055 0.000 0.995 75 V HN 0.751 nan 8.190 nan 0.000 0.429 76 R N 2.107 122.678 120.500 0.120 0.000 2.562 76 R HA 0.798 5.138 4.340 0.000 0.000 0.298 76 R C -0.233 176.123 176.300 0.093 0.000 0.961 76 R CA -0.014 56.137 56.100 0.084 0.000 0.881 76 R CB 1.923 32.266 30.300 0.071 0.000 1.159 76 R HN 1.030 nan 8.270 nan 0.000 0.450 77 G N 1.348 110.191 108.800 0.072 0.000 2.495 77 G HA2 0.293 4.253 3.960 0.000 0.000 0.294 77 G HA3 0.293 4.253 3.960 0.000 0.000 0.294 77 G C -1.721 173.209 174.900 0.050 0.000 1.397 77 G CA -0.634 44.511 45.100 0.075 0.000 0.790 77 G HN 0.403 nan 8.290 nan 0.000 0.486 78 V N 1.723 121.666 119.914 0.049 0.000 2.432 78 V HA 0.297 4.417 4.120 0.000 0.000 0.275 78 V C 0.326 176.443 176.094 0.038 0.000 1.043 78 V CA -0.787 61.533 62.300 0.033 0.000 0.925 78 V CB 1.221 33.061 31.823 0.029 0.000 0.985 78 V HN 0.502 nan 8.190 nan 0.000 0.466 79 I N 6.182 126.764 120.570 0.020 0.000 2.533 79 I HA 0.044 4.214 4.170 0.000 0.000 0.284 79 I C 1.099 177.230 176.117 0.023 0.000 1.109 79 I CA 0.603 61.915 61.300 0.021 0.000 1.412 79 I CB 1.286 39.278 38.000 -0.014 0.000 1.396 79 I HN 0.614 nan 8.210 nan 0.000 0.543 80 V N 1.670 121.607 119.914 0.039 0.000 3.645 80 V HA 0.385 4.505 4.120 0.000 0.000 0.275 80 V C 0.209 176.320 176.094 0.029 0.000 1.356 80 V CA 0.205 62.523 62.300 0.031 0.000 1.051 80 V CB 0.381 32.225 31.823 0.036 0.000 0.828 80 V HN 0.739 nan 8.190 nan 0.000 0.441 81 D N -0.824 119.598 120.400 0.037 0.000 2.717 81 D HA 0.619 5.259 4.640 0.000 0.000 0.223 81 D C -1.447 174.877 176.300 0.040 0.000 1.240 81 D CA -0.286 53.735 54.000 0.035 0.000 0.801 81 D CB 2.218 43.044 40.800 0.043 0.000 1.556 81 D HN 0.210 nan 8.370 nan 0.000 0.462 82 I N 2.455 123.040 120.570 0.026 0.000 2.534 82 I HA 0.518 4.688 4.170 0.000 0.000 0.288 82 I C -0.514 175.632 176.117 0.049 0.000 1.077 82 I CA -0.670 60.644 61.300 0.024 0.000 1.051 82 I CB 2.074 40.051 38.000 -0.038 0.000 1.234 82 I HN 0.172 nan 8.210 nan 0.000 0.425 83 R N 3.843 124.403 120.500 0.099 0.000 2.651 83 R HA 0.502 4.842 4.340 0.000 0.000 0.278 83 R C -0.998 175.374 176.300 0.119 0.000 1.010 83 R CA -0.939 55.209 56.100 0.079 0.000 0.896 83 R CB 3.201 33.518 30.300 0.028 0.000 1.211 83 R HN 0.556 nan 8.270 nan 0.000 0.456 84 R N 2.770 123.284 120.500 0.024 0.000 2.312 84 R HA 0.355 4.695 4.340 0.000 0.000 0.311 84 R C -0.876 175.222 176.300 -0.337 0.000 1.004 84 R CA -0.387 55.578 56.100 -0.224 0.000 0.902 84 R CB 0.861 31.042 30.300 -0.198 0.000 1.073 84 R HN 0.432 nan 8.270 nan 0.000 0.457 85 K N 2.096 122.142 120.400 -0.589 0.000 2.328 85 K HA 0.294 4.614 4.320 0.000 0.000 0.246 85 K C -0.739 175.596 176.600 -0.443 0.000 0.955 85 K CA -0.947 54.996 56.287 -0.573 0.000 0.817 85 K CB 2.273 34.273 32.500 -0.835 0.000 1.208 85 K HN 0.511 nan 8.250 nan 0.000 0.432 86 S N 0.515 116.100 115.700 -0.192 0.000 2.549 86 S HA 0.305 4.776 4.470 0.000 0.000 0.279 86 S C 0.215 174.887 174.600 0.120 0.000 1.321 86 S CA -0.490 57.694 58.200 -0.025 0.000 1.054 86 S CB 0.966 64.165 63.200 -0.002 0.000 0.899 86 S HN 0.696 nan 8.310 nan 0.000 0.497 87 G N 1.501 110.410 108.800 0.183 0.000 2.597 87 G HA2 0.681 4.641 3.960 0.000 0.000 0.317 87 G HA3 0.681 4.641 3.960 0.000 0.000 0.317 87 G C -0.479 174.495 174.900 0.123 0.000 1.230 87 G CA -0.956 44.288 45.100 0.240 0.000 0.996 87 G HN 0.655 nan 8.290 nan 0.000 0.490 88 I N 0.409 121.030 120.570 0.085 0.000 2.713 88 I HA 0.413 4.583 4.170 0.000 0.000 0.300 88 I C 1.224 177.365 176.117 0.039 0.000 1.009 88 I CA 0.127 61.456 61.300 0.049 0.000 1.305 88 I CB 1.427 39.443 38.000 0.026 0.000 1.430 88 I HN 0.832 nan 8.210 nan 0.000 0.546 89 A N 4.250 127.088 122.820 0.031 0.000 2.466 89 A HA -0.049 4.271 4.320 0.000 0.000 0.295 89 A C 1.379 178.982 177.584 0.032 0.000 1.465 89 A CA 0.746 52.798 52.037 0.025 0.000 0.744 89 A CB -2.031 16.978 19.000 0.016 0.000 1.098 89 A HN 1.955 nan 8.150 nan 0.000 0.402 90 G N -1.567 107.259 108.800 0.043 0.000 2.189 90 G HA2 -0.075 3.885 3.960 0.000 0.000 0.267 90 G HA3 -0.075 3.885 3.960 0.000 0.000 0.267 90 G C 0.857 175.803 174.900 0.077 0.000 0.975 90 G CA 1.580 46.712 45.100 0.055 0.000 0.644 90 G HN 2.590 nan 8.290 nan 0.000 0.537 91 S N -0.411 115.331 115.700 0.070 0.000 2.686 91 S HA 0.849 5.320 4.470 0.000 0.000 0.270 91 S C -0.236 174.449 174.600 0.142 0.000 1.194 91 S CA 0.017 58.250 58.200 0.056 0.000 0.990 91 S CB 1.651 64.865 63.200 0.023 0.000 1.029 91 S HN 1.674 nan 8.310 nan 0.000 0.560 92 Y N -2.097 118.225 120.300 0.036 0.000 2.625 92 Y HA 0.800 5.350 4.550 0.000 0.000 0.338 92 Y C -0.980 174.907 175.900 -0.021 0.000 1.123 92 Y CA -1.732 56.333 58.100 -0.058 0.000 1.046 92 Y CB 0.611 38.948 38.460 -0.205 0.000 1.299 92 Y HN 0.949 nan 8.280 nan 0.000 0.464 93 Y N -0.663 119.546 120.300 -0.152 0.000 2.728 93 Y HA 0.873 5.423 4.550 0.000 0.000 0.330 93 Y C -2.385 173.278 175.900 -0.394 0.000 1.234 93 Y CA -2.654 55.322 58.100 -0.206 0.000 1.070 93 Y CB 1.355 39.803 38.460 -0.019 0.000 1.300 93 Y HN 0.523 nan 8.280 nan 0.000 0.467 94 F N 1.526 121.624 119.950 0.246 0.000 2.576 94 F HA 0.681 5.209 4.527 0.000 0.000 0.313 94 F C -0.830 175.144 175.800 0.291 0.000 1.078 94 F CA -1.132 56.940 58.000 0.120 0.000 0.921 94 F CB 2.051 41.099 39.000 0.079 0.000 1.232 94 F HN 0.248 nan 8.300 nan 0.000 0.459 95 I N 3.260 124.054 120.570 0.373 0.000 2.406 95 I HA 0.458 4.628 4.170 0.000 0.000 0.290 95 I C -0.733 175.560 176.117 0.294 0.000 0.999 95 I CA -0.757 60.753 61.300 0.350 0.000 1.124 95 I CB 1.575 39.721 38.000 0.244 0.000 1.289 95 I HN 0.244 nan 8.210 nan 0.000 0.441 96 V N 6.123 126.255 119.914 0.364 0.000 2.495 96 V HA 0.540 4.660 4.120 0.000 0.000 0.298 96 V C 0.299 176.586 176.094 0.322 0.000 1.031 96 V CA -0.266 62.198 62.300 0.273 0.000 0.871 96 V CB 2.130 34.108 31.823 0.258 0.000 0.988 96 V HN 0.850 nan 8.190 nan 0.000 0.432 100 D N 0.504 120.944 120.400 0.066 0.000 2.425 100 D HA -0.014 4.626 4.640 0.000 0.000 0.247 100 D C 0.843 177.178 176.300 0.059 0.000 1.147 100 D CA 0.142 54.185 54.000 0.071 0.000 0.879 100 D CB 1.287 42.127 40.800 0.068 0.000 1.179 100 D HN 0.621 nan 8.370 nan 0.000 0.456 101 E N 2.015 122.251 120.200 0.060 0.000 2.160 101 E HA -0.258 4.092 4.350 0.000 0.000 0.195 101 E C 0.781 177.405 176.600 0.040 0.000 0.991 101 E CA 1.236 57.664 56.400 0.047 0.000 0.810 101 E CB 0.210 29.939 29.700 0.048 0.000 0.742 101 E HN 0.623 nan 8.360 nan 0.000 0.466 102 Q N -0.571 119.255 119.800 0.043 0.000 2.172 102 Q HA 0.141 4.481 4.340 0.000 0.000 0.217 102 Q C -0.393 175.628 176.000 0.035 0.000 0.832 102 Q CA -0.207 55.618 55.803 0.037 0.000 1.010 102 Q CB 0.787 29.547 28.738 0.037 0.000 1.133 102 Q HN 0.213 nan 8.270 nan 0.000 0.489 103 N N 0.791 119.513 118.700 0.037 0.000 2.714 103 N HA -0.197 4.543 4.740 0.000 0.000 0.250 103 N C 0.553 176.083 175.510 0.034 0.000 1.117 103 N CA 0.701 53.771 53.050 0.033 0.000 0.719 103 N CB -0.507 37.996 38.487 0.027 0.000 1.081 103 N HN 0.264 nan 8.380 nan 0.000 0.557 104 K N -0.140 120.285 120.400 0.041 0.000 2.280 104 K HA -0.009 4.311 4.320 0.000 0.000 0.202 104 K C 1.095 177.718 176.600 0.039 0.000 1.047 104 K CA 0.865 57.176 56.287 0.041 0.000 0.942 104 K CB 0.170 32.700 32.500 0.050 0.000 0.739 104 K HN 0.453 nan 8.250 nan 0.000 0.457 105 T N 0.301 114.879 114.554 0.040 0.000 2.896 105 T HA 0.181 4.531 4.350 0.000 0.000 0.297 105 T C -0.543 174.174 174.700 0.029 0.000 1.108 105 T CA -0.759 61.361 62.100 0.033 0.000 1.004 105 T CB 1.658 70.548 68.868 0.036 0.000 1.159 105 T HN 0.066 nan 8.240 nan 0.000 0.499 106 D N 1.392 121.805 120.400 0.022 0.000 2.339 106 D HA 0.146 4.787 4.640 0.000 0.000 0.217 106 D C 0.219 176.528 176.300 0.015 0.000 1.050 106 D CA 0.145 54.157 54.000 0.019 0.000 0.856 106 D CB 0.054 40.863 40.800 0.015 0.000 0.922 106 D HN 0.379 nan 8.370 nan 0.000 0.518 107 K N 0.893 121.300 120.400 0.012 0.000 2.218 107 K HA 0.330 4.650 4.320 0.000 0.000 0.276 107 K C 0.120 176.724 176.600 0.006 0.000 1.022 107 K CA -0.704 55.584 56.287 0.001 0.000 0.946 107 K CB 1.104 33.597 32.500 -0.012 0.000 1.000 107 K HN -0.112 nan 8.250 nan 0.000 0.468 108 R N 1.737 122.237 120.500 -0.000 0.000 2.486 108 R HA 0.394 4.734 4.340 0.000 0.000 0.286 108 R C -0.486 175.804 176.300 -0.016 0.000 0.999 108 R CA -1.120 54.988 56.100 0.013 0.000 0.993 108 R CB 0.309 30.623 30.300 0.023 0.000 1.084 108 R HN 0.403 nan 8.270 nan 0.000 0.487 109 L N 0.848 122.072 121.223 0.002 0.000 2.317 109 L HA 0.544 4.884 4.340 0.000 0.000 0.281 109 L C -0.267 176.564 176.870 -0.065 0.000 1.024 109 L CA 0.026 54.817 54.840 -0.082 0.000 0.810 109 L CB 1.843 43.859 42.059 -0.071 0.000 1.240 109 L HN 0.846 nan 8.230 nan 0.000 0.427 110 T N 0.726 115.170 114.554 -0.184 0.000 2.932 110 T HA 0.755 5.105 4.350 0.000 0.000 0.289 110 T C -0.655 173.890 174.700 -0.259 0.000 1.039 110 T CA -0.494 61.579 62.100 -0.045 0.000 1.024 110 T CB 1.189 70.061 68.868 0.007 0.000 1.090 110 T HN 0.262 nan 8.240 nan 0.000 0.496 111 F N 1.175 121.149 119.950 0.040 0.000 2.565 111 F HA 0.545 5.072 4.527 0.000 0.000 0.313 111 F C 0.070 175.915 175.800 0.075 0.000 1.091 111 F CA -1.117 56.871 58.000 -0.021 0.000 0.915 111 F CB 2.112 41.104 39.000 -0.014 0.000 1.208 111 F HN 0.597 nan 8.300 nan 0.000 0.453 112 N N 2.851 121.623 118.700 0.119 0.000 2.476 112 N HA 0.358 5.098 4.740 0.000 0.000 0.257 112 N C -1.769 173.813 175.510 0.120 0.000 0.970 112 N CA -0.317 52.847 53.050 0.190 0.000 0.938 112 N CB 0.440 38.946 38.487 0.031 0.000 1.144 112 N HN 0.339 nan 8.380 nan 0.000 0.500 113 F N 1.086 121.186 119.950 0.250 0.000 2.415 113 F HA 0.497 5.024 4.527 0.000 0.000 0.348 113 F C 1.519 177.473 175.800 0.257 0.000 1.119 113 F CA -0.547 57.566 58.000 0.188 0.000 1.069 113 F CB 1.522 40.612 39.000 0.150 0.000 1.124 113 F HN 0.400 nan 8.300 nan 0.000 0.472 114 G N 0.679 109.624 108.800 0.241 0.000 2.667 114 G HA2 0.249 4.209 3.960 0.000 0.000 0.250 114 G HA3 0.249 4.209 3.960 0.000 0.000 0.250 114 G C 0.836 175.836 174.900 0.166 0.000 1.212 114 G CA -0.056 45.165 45.100 0.201 0.000 0.874 114 G HN 0.756 nan 8.290 nan 0.000 0.561 115 S N -0.851 114.889 115.700 0.067 0.000 2.442 115 S HA -0.198 4.272 4.470 0.000 0.000 0.236 115 S C 1.767 176.445 174.600 0.129 0.000 1.007 115 S CA 1.753 59.916 58.200 -0.062 0.000 0.965 115 S CB -0.627 62.092 63.200 -0.801 0.000 0.773 115 S HN 0.904 nan 8.310 nan 0.000 0.504 116 H N -0.021 119.105 119.070 0.092 0.000 2.524 116 H HA 0.293 4.849 4.556 0.000 0.000 0.282 116 H C 1.207 176.612 175.328 0.129 0.000 1.016 116 H CA 0.948 57.054 56.048 0.097 0.000 1.270 116 H CB -0.302 29.502 29.762 0.069 0.000 1.394 116 H HN 0.380 nan 8.280 nan 0.000 0.568 117 N N 0.616 119.176 118.700 -0.232 0.000 2.535 117 N HA 0.022 4.762 4.740 0.000 0.000 0.294 117 N C 0.827 176.282 175.510 -0.091 0.000 1.408 117 N CA 0.343 53.331 53.050 -0.104 0.000 0.927 117 N CB 0.287 38.728 38.487 -0.076 0.000 1.276 117 N HN 0.443 nan 8.380 nan 0.000 0.505 118 S N -1.411 114.264 115.700 -0.042 0.000 2.436 118 S HA 0.007 4.477 4.470 0.000 0.000 0.228 118 S C 2.044 176.485 174.600 -0.265 0.000 1.014 118 S CA 0.641 58.698 58.200 -0.238 0.000 0.950 118 S CB -0.100 63.167 63.200 0.111 0.000 0.784 118 S HN 0.254 nan 8.310 nan 0.000 0.504 119 A N 2.434 125.179 122.820 -0.125 0.000 1.892 119 A HA -0.173 4.147 4.320 0.000 0.000 0.218 119 A C 1.955 179.430 177.584 -0.181 0.000 1.188 119 A CA 2.000 53.966 52.037 -0.117 0.000 0.631 119 A CB -1.100 17.869 19.000 -0.052 0.000 0.822 119 A HN 0.505 nan 8.150 nan 0.000 0.447 120 D N -0.599 119.682 120.400 -0.198 0.000 2.144 120 D HA -0.080 4.560 4.640 0.000 0.000 0.199 120 D C 2.025 178.062 176.300 -0.438 0.000 0.984 120 D CA 1.345 55.203 54.000 -0.236 0.000 0.834 120 D CB -0.274 40.451 40.800 -0.125 0.000 0.955 120 D HN 0.232 nan 8.370 nan 0.000 0.465 121 V N 0.857 120.366 119.914 -0.674 0.000 2.453 121 V HA -0.160 3.960 4.120 0.000 0.000 0.247 121 V C 2.013 177.800 176.094 -0.512 0.000 1.048 121 V CA 1.364 63.168 62.300 -0.826 0.000 1.049 121 V CB -0.447 30.613 31.823 -1.272 0.000 0.672 121 V HN 0.202 nan 8.190 nan 0.000 0.457 122 E N 0.300 120.253 120.200 -0.412 0.000 2.409 122 E HA -0.065 4.285 4.350 0.000 0.000 0.198 122 E C 1.908 178.396 176.600 -0.186 0.000 1.024 122 E CA 0.942 57.191 56.400 -0.252 0.000 0.861 122 E CB -0.113 29.478 29.700 -0.182 0.000 0.788 122 E HN 0.613 nan 8.360 nan 0.000 0.521 123 A N 0.330 123.031 122.820 -0.199 0.000 2.348 123 A HA 0.189 4.509 4.320 0.000 0.000 0.224 123 A C 0.839 178.338 177.584 -0.141 0.000 1.227 123 A CA -0.218 51.733 52.037 -0.143 0.000 0.885 123 A CB 0.226 19.154 19.000 -0.119 0.000 0.933 123 A HN 0.019 nan 8.150 nan 0.000 0.506 124 L N -0.061 121.052 121.223 -0.184 0.000 2.479 124 L HA 0.407 4.747 4.340 0.000 0.000 0.248 124 L C 0.038 176.839 176.870 -0.115 0.000 1.205 124 L CA -0.221 54.525 54.840 -0.156 0.000 0.817 124 L CB 1.126 43.064 42.059 -0.202 0.000 1.162 124 L HN 0.085 nan 8.230 nan 0.000 0.486 125 S N 0.243 115.891 115.700 -0.087 0.000 2.614 125 S HA 0.300 4.770 4.470 0.000 0.000 0.275 125 S C -0.884 173.689 174.600 -0.046 0.000 1.161 125 S CA -0.897 57.266 58.200 -0.062 0.000 0.969 125 S CB 1.332 64.502 63.200 -0.050 0.000 1.059 125 S HN 0.470 nan 8.310 nan 0.000 0.482 126 N N 1.388 120.065 118.700 -0.037 0.000 2.458 126 N HA 0.262 5.002 4.740 0.000 0.000 0.258 126 N C 1.262 176.763 175.510 -0.015 0.000 1.219 126 N CA 1.634 54.672 53.050 -0.021 0.000 0.902 126 N CB 0.931 39.410 38.487 -0.014 0.000 1.076 126 N HN 1.100 nan 8.380 nan 0.000 0.455 127 G N 0.751 109.546 108.800 -0.007 0.000 2.217 127 G HA2 -0.260 3.701 3.960 0.000 0.000 0.246 127 G HA3 -0.260 3.701 3.960 0.000 0.000 0.246 127 G C 0.001 174.899 174.900 -0.005 0.000 0.990 127 G CA 0.143 45.241 45.100 -0.003 0.000 0.627 127 G HN 0.566 nan 8.290 nan 0.000 0.522 128 S N -0.091 115.602 115.700 -0.013 0.000 2.585 128 S HA 0.605 5.075 4.470 0.000 0.000 0.277 128 S C 0.612 175.205 174.600 -0.011 0.000 1.241 128 S CA -0.426 57.765 58.200 -0.015 0.000 1.041 128 S CB 2.243 65.428 63.200 -0.026 0.000 0.987 128 S HN 0.652 nan 8.310 nan 0.000 0.512 129 V N 2.520 122.430 119.914 -0.006 0.000 2.585 129 V HA 0.466 4.586 4.120 0.000 0.000 0.296 129 V C 0.511 176.596 176.094 -0.015 0.000 1.035 129 V CA 0.262 62.561 62.300 -0.001 0.000 1.084 129 V CB 0.364 32.190 31.823 0.005 0.000 0.953 129 V HN 0.994 nan 8.190 nan 0.000 0.483 130 A N 4.178 126.987 122.820 -0.019 0.000 2.515 130 A HA 0.863 5.183 4.320 0.000 0.000 0.296 130 A C -0.399 177.166 177.584 -0.032 0.000 1.094 130 A CA -0.609 51.403 52.037 -0.041 0.000 0.718 130 A CB 2.103 21.057 19.000 -0.077 0.000 1.307 130 A HN 0.646 nan 8.150 nan 0.000 0.408 131 T N 1.625 116.157 114.554 -0.037 0.000 2.847 131 T HA 0.595 4.946 4.350 0.000 0.000 0.291 131 T C -0.694 173.979 174.700 -0.047 0.000 0.998 131 T CA 0.091 62.182 62.100 -0.016 0.000 0.967 131 T CB 0.194 69.068 68.868 0.009 0.000 0.954 131 T HN 0.437 nan 8.240 nan 0.000 0.441 132 I N 2.812 123.338 120.570 -0.074 0.000 2.498 132 I HA 0.485 4.656 4.170 0.000 0.000 0.290 132 I C -0.384 175.756 176.117 0.038 0.000 1.032 132 I CA -1.290 59.933 61.300 -0.128 0.000 1.073 132 I CB 2.176 39.825 38.000 -0.586 0.000 1.251 132 I HN 0.246 nan 8.210 nan 0.000 0.426 133 V N 4.518 124.476 119.914 0.075 0.000 2.481 133 V HA 0.807 4.927 4.120 0.000 0.000 0.286 133 V C 0.531 176.772 176.094 0.245 0.000 1.042 133 V CA -0.172 62.227 62.300 0.165 0.000 0.928 133 V CB 1.296 33.203 31.823 0.141 0.000 0.986 133 V HN 0.975 nan 8.190 nan 0.000 0.462 134 G N 3.157 112.115 108.800 0.263 0.000 2.695 134 G HA2 0.585 4.545 3.960 0.000 0.000 0.290 134 G HA3 0.585 4.545 3.960 0.000 0.000 0.290 134 G C -1.733 173.100 174.900 -0.112 0.000 1.410 134 G CA -0.558 44.627 45.100 0.140 0.000 0.844 134 G HN 0.562 nan 8.290 nan 0.000 0.478 135 Q N -0.004 119.485 119.800 -0.519 0.000 2.282 135 Q HA 0.573 4.914 4.340 0.000 0.000 0.260 135 Q C -0.861 174.885 176.000 -0.422 0.000 0.964 135 Q CA -0.643 54.656 55.803 -0.840 0.000 0.880 135 Q CB 2.146 30.067 28.738 -1.361 0.000 1.286 135 Q HN 0.333 nan 8.270 nan 0.000 0.445 136 V N 5.001 124.780 119.914 -0.225 0.000 2.432 136 V HA 0.210 4.330 4.120 0.000 0.000 0.271 136 V C 0.061 176.220 176.094 0.108 0.000 1.046 136 V CA -0.056 62.215 62.300 -0.048 0.000 0.945 136 V CB 0.494 32.379 31.823 0.105 0.000 0.992 136 V HN 0.808 nan 8.190 nan 0.000 0.471 137 H N 2.371 121.367 119.070 -0.123 0.000 2.748 137 H HA 0.374 4.930 4.556 0.000 0.000 0.315 137 H C -0.208 175.093 175.328 -0.045 0.000 1.429 137 H CA -1.096 54.898 56.048 -0.091 0.000 1.444 137 H CB 1.156 30.855 29.762 -0.105 0.000 1.827 137 H HN 0.479 nan 8.280 nan 0.000 0.754 138 Q N 1.411 121.265 119.800 0.090 0.000 2.271 138 Q HA 0.093 4.433 4.340 0.000 0.000 0.273 138 Q C -1.260 174.764 176.000 0.039 0.000 1.051 138 Q CA -0.104 55.728 55.803 0.048 0.000 0.901 138 Q CB 0.347 29.094 28.738 0.015 0.000 1.174 138 Q HN 0.269 nan 8.270 nan 0.000 0.385 139 V N 6.341 126.284 119.914 0.048 0.000 2.389 139 V HA 0.244 4.364 4.120 0.000 0.000 0.264 139 V C -0.024 176.082 176.094 0.020 0.000 1.049 139 V CA -0.150 62.164 62.300 0.023 0.000 0.932 139 V CB 0.597 32.453 31.823 0.055 0.000 1.011 139 V HN 0.771 nan 8.190 nan 0.000 0.475 140 Q N 2.569 122.369 119.800 0.001 0.000 2.423 140 Q HA 0.389 4.729 4.340 0.000 0.000 0.278 140 Q C -0.471 175.525 176.000 -0.007 0.000 1.097 140 Q CA -0.883 54.921 55.803 0.001 0.000 0.809 140 Q CB 2.360 31.098 28.738 -0.000 0.000 1.391 140 Q HN 0.764 nan 8.270 nan 0.000 0.428 141 D N 0.376 120.773 120.400 -0.005 0.000 2.911 141 D HA -0.160 4.480 4.640 0.000 0.000 0.227 141 D C -0.619 175.673 176.300 -0.012 0.000 1.164 141 D CA 1.743 55.739 54.000 -0.007 0.000 0.782 141 D CB -1.295 39.501 40.800 -0.008 0.000 1.094 141 D HN 0.652 nan 8.370 nan 0.000 0.425 142 S N -3.092 112.599 115.700 -0.014 0.000 2.615 142 S HA 0.564 5.034 4.470 0.000 0.000 0.268 142 S C 0.519 175.109 174.600 -0.018 0.000 1.146 142 S CA -0.071 58.114 58.200 -0.025 0.000 0.818 142 S CB 2.049 65.221 63.200 -0.047 0.000 1.111 142 S HN 0.029 nan 8.310 nan 0.000 0.465 143 T N -1.589 112.949 114.554 -0.026 0.000 3.044 143 T HA 0.482 4.832 4.350 0.000 0.000 0.260 143 T C 0.186 174.856 174.700 -0.050 0.000 1.019 143 T CA 0.052 62.154 62.100 0.002 0.000 0.921 143 T CB -0.588 68.287 68.868 0.012 0.000 1.053 143 T HN 0.604 nan 8.240 nan 0.000 0.533 144 I N 2.949 123.426 120.570 -0.155 0.000 2.545 144 I HA 0.472 4.642 4.170 0.000 0.000 0.292 144 I C -2.593 173.292 176.117 -0.387 0.000 1.040 144 I CA -2.926 58.168 61.300 -0.343 0.000 1.068 144 I CB 2.780 40.637 38.000 -0.237 0.000 1.251 144 I HN -0.094 nan 8.210 nan 0.000 0.424 145 P HA 0.214 nan 4.420 nan 0.000 0.281 145 P C -0.857 176.246 177.300 -0.329 0.000 1.249 145 P CA -0.371 62.479 63.100 -0.417 0.000 0.810 145 P CB 0.949 32.351 31.700 -0.496 0.000 1.008 146 T N 2.877 117.275 114.554 -0.259 0.000 2.753 146 T HA 0.363 4.713 4.350 0.000 0.000 0.297 146 T C 0.453 174.959 174.700 -0.323 0.000 0.981 146 T CA -0.411 61.532 62.100 -0.261 0.000 0.956 146 T CB -0.090 68.681 68.868 -0.161 0.000 0.936 146 T HN 0.182 nan 8.240 nan 0.000 0.463 147 L N 3.525 124.469 121.223 -0.465 0.000 2.439 147 L HA 0.268 4.608 4.340 0.000 0.000 0.269 147 L C 0.772 177.428 176.870 -0.357 0.000 1.179 147 L CA -0.509 54.064 54.840 -0.446 0.000 0.828 147 L CB 0.353 42.067 42.059 -0.574 0.000 1.106 147 L HN 0.419 nan 8.230 nan 0.000 0.467 148 Q N 1.428 120.964 119.800 -0.439 0.000 2.306 148 Q HA 0.282 4.622 4.340 0.000 0.000 0.269 148 Q C -0.265 175.561 176.000 -0.290 0.000 1.053 148 Q CA -0.915 54.621 55.803 -0.446 0.000 0.879 148 Q CB 1.124 29.334 28.738 -0.879 0.000 1.344 148 Q HN 0.507 nan 8.270 nan 0.000 0.464 149 N N -0.017 118.591 118.700 -0.153 0.000 2.699 149 N HA -0.140 4.600 4.740 0.000 0.000 0.256 149 N C -2.539 173.015 175.510 0.073 0.000 0.993 149 N CA 0.513 53.591 53.050 0.047 0.000 0.759 149 N CB -1.314 37.316 38.487 0.239 0.000 0.906 149 N HN 0.324 nan 8.380 nan 0.000 0.541 150 P HA 0.337 nan 4.420 nan 0.000 0.281 150 P C -0.323 176.908 177.300 -0.115 0.000 1.264 150 P CA -0.252 62.723 63.100 -0.209 0.000 0.824 150 P CB 1.269 32.617 31.700 -0.587 0.000 1.092 151 K N 1.033 121.444 120.400 0.018 0.000 2.507 151 K HA 0.384 4.704 4.320 0.000 0.000 0.251 151 K C -1.064 175.580 176.600 0.075 0.000 0.943 151 K CA -0.779 55.557 56.287 0.081 0.000 0.794 151 K CB 1.144 33.669 32.500 0.043 0.000 1.188 151 K HN 0.272 nan 8.250 nan 0.000 0.428 152 V N 4.089 124.066 119.914 0.104 0.000 2.508 152 V HA 0.244 4.364 4.120 0.000 0.000 0.281 152 V C 0.318 176.413 176.094 0.003 0.000 1.041 152 V CA -0.550 61.768 62.300 0.031 0.000 1.016 152 V CB 1.493 33.312 31.823 -0.007 0.000 0.984 152 V HN 0.675 nan 8.190 nan 0.000 0.478 153 V N 7.222 127.131 119.914 -0.009 0.000 2.368 153 V HA 0.268 4.388 4.120 0.000 0.000 0.266 153 V C 0.612 176.697 176.094 -0.015 0.000 1.045 153 V CA -0.694 61.601 62.300 -0.008 0.000 0.899 153 V CB 0.740 32.563 31.823 0.001 0.000 1.006 153 V HN 0.782 nan 8.190 nan 0.000 0.470 154 K N 0.000 120.391 120.400 -0.016 0.000 2.780 154 K HA 0.000 4.320 4.320 0.000 0.000 0.191 154 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 154 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543