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 2cv5_1_G DATA FIRST_RESID 15 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYSERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAIRNDEELN KLLGRVTIAQ GGVLPNIQAV DATA SEQUENCE LLPK 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.608 176.600 0.013 0.000 0.988 15 K CA 0.000 56.294 56.287 0.011 0.000 0.838 15 K CB 0.000 32.505 32.500 0.008 0.000 1.064 16 T N -1.574 112.989 114.554 0.015 0.000 2.902 16 T HA 0.386 4.736 4.350 0.000 0.000 0.280 16 T C 1.036 175.752 174.700 0.027 0.000 0.992 16 T CA -0.814 61.297 62.100 0.019 0.000 1.015 16 T CB 1.864 70.743 68.868 0.018 0.000 1.044 16 T HN 0.225 nan 8.240 nan 0.000 0.520 17 R N 0.620 121.140 120.500 0.035 0.000 2.120 17 R HA -0.048 4.292 4.340 0.000 0.000 0.234 17 R C 2.800 179.127 176.300 0.044 0.000 1.123 17 R CA 1.328 57.454 56.100 0.044 0.000 0.975 17 R CB -0.601 29.735 30.300 0.061 0.000 0.866 17 R HN 0.664 nan 8.270 nan 0.000 0.446 18 S N 0.831 116.558 115.700 0.046 0.000 2.353 18 S HA -0.175 4.295 4.470 0.000 0.000 0.222 18 S C 2.097 176.721 174.600 0.040 0.000 1.035 18 S CA 1.927 60.158 58.200 0.051 0.000 1.025 18 S CB -0.251 62.979 63.200 0.051 0.000 0.902 18 S HN 0.517 nan 8.310 nan 0.000 0.440 19 S N 1.446 117.165 115.700 0.032 0.000 2.442 19 S HA -0.043 4.427 4.470 0.000 0.000 0.236 19 S C 1.676 176.289 174.600 0.022 0.000 1.007 19 S CA 0.806 59.021 58.200 0.025 0.000 0.965 19 S CB -0.337 62.875 63.200 0.020 0.000 0.773 19 S HN 0.420 nan 8.310 nan 0.000 0.504 20 R N 0.873 121.387 120.500 0.024 0.000 2.236 20 R HA 0.244 4.584 4.340 0.000 0.000 0.208 20 R C 1.684 177.995 176.300 0.019 0.000 1.036 20 R CA 0.794 56.907 56.100 0.021 0.000 1.001 20 R CB -0.232 30.082 30.300 0.023 0.000 0.896 20 R HN 0.535 nan 8.270 nan 0.000 0.464 21 A N -0.679 122.153 122.820 0.022 0.000 2.390 21 A HA 0.291 4.611 4.320 0.000 0.000 0.232 21 A C 0.917 178.506 177.584 0.009 0.000 1.233 21 A CA 0.402 52.448 52.037 0.014 0.000 0.907 21 A CB 0.481 19.492 19.000 0.019 0.000 0.967 21 A HN 0.349 nan 8.150 nan 0.000 0.512 22 G N -0.134 108.675 108.800 0.016 0.000 2.272 22 G HA2 -0.195 3.765 3.960 0.000 0.000 0.280 22 G HA3 -0.195 3.765 3.960 0.000 0.000 0.280 22 G C -0.115 174.799 174.900 0.024 0.000 1.067 22 G CA 0.645 45.754 45.100 0.015 0.000 0.902 22 G HN 0.492 nan 8.290 nan 0.000 0.500 23 L N -1.613 119.634 121.223 0.041 0.000 2.286 23 L HA 0.605 4.945 4.340 0.000 0.000 0.265 23 L C 1.079 178.005 176.870 0.092 0.000 1.012 23 L CA -1.311 53.571 54.840 0.069 0.000 0.818 23 L CB 1.384 43.495 42.059 0.086 0.000 1.337 23 L HN -0.010 nan 8.230 nan 0.000 0.438 24 Q N -0.075 119.816 119.800 0.151 0.000 2.442 24 Q HA 0.258 4.598 4.340 0.000 0.000 0.228 24 Q C -0.119 175.986 176.000 0.175 0.000 0.902 24 Q CA 0.360 56.254 55.803 0.152 0.000 0.933 24 Q CB 0.347 29.198 28.738 0.187 0.000 1.071 24 Q HN 0.323 nan 8.270 nan 0.000 0.562 25 F N 4.195 124.153 119.950 0.013 0.000 2.518 25 F HA 0.127 4.654 4.527 0.000 0.000 0.359 25 F C -1.605 174.207 175.800 0.020 0.000 1.118 25 F CA -2.157 55.853 58.000 0.016 0.000 1.287 25 F CB 0.296 39.307 39.000 0.017 0.000 1.132 25 F HN -0.087 nan 8.300 nan 0.000 0.587 26 P HA 0.023 nan 4.420 nan 0.000 0.267 26 P C 0.689 178.034 177.300 0.076 0.000 1.328 26 P CA 0.278 63.390 63.100 0.019 0.000 0.990 26 P CB 0.595 32.267 31.700 -0.047 0.000 1.168 27 V N 4.433 124.399 119.914 0.087 0.000 2.255 27 V HA -0.210 3.910 4.120 0.000 0.000 0.247 27 V C 2.780 178.945 176.094 0.119 0.000 1.051 27 V CA 2.779 65.139 62.300 0.101 0.000 1.018 27 V CB -1.551 30.326 31.823 0.090 0.000 0.641 27 V HN 0.555 nan 8.190 nan 0.000 0.445 28 G N -0.453 108.404 108.800 0.094 0.000 2.446 28 G HA2 -0.334 3.626 3.960 0.000 0.000 0.217 28 G HA3 -0.334 3.626 3.960 0.000 0.000 0.217 28 G C 1.726 176.681 174.900 0.092 0.000 1.168 28 G CA 1.086 46.239 45.100 0.090 0.000 0.771 28 G HN 0.447 nan 8.290 nan 0.000 0.551 29 R N -0.149 120.389 120.500 0.063 0.000 2.115 29 R HA 0.020 4.360 4.340 0.000 0.000 0.230 29 R C 2.533 178.885 176.300 0.088 0.000 1.111 29 R CA 1.121 57.254 56.100 0.055 0.000 0.976 29 R CB -0.252 30.060 30.300 0.019 0.000 0.870 29 R HN 0.274 nan 8.270 nan 0.000 0.445 30 V N 0.464 120.440 119.914 0.103 0.000 2.427 30 V HA -0.217 3.903 4.120 0.000 0.000 0.248 30 V C 2.352 178.527 176.094 0.136 0.000 1.051 30 V CA 1.878 64.243 62.300 0.108 0.000 1.048 30 V CB -0.709 31.176 31.823 0.103 0.000 0.666 30 V HN 0.470 nan 8.190 nan 0.000 0.456 31 H N 0.684 119.784 119.070 0.049 0.000 2.353 31 H HA -0.120 4.436 4.556 0.000 0.000 0.300 31 H C 2.492 177.851 175.328 0.052 0.000 1.090 31 H CA 2.016 58.092 56.048 0.047 0.000 1.327 31 H CB -0.108 29.677 29.762 0.040 0.000 1.383 31 H HN 0.203 nan 8.280 nan 0.000 0.508 32 R N 0.602 121.230 120.500 0.213 0.000 2.075 32 R HA -0.078 4.262 4.340 0.000 0.000 0.232 32 R C 2.610 178.991 176.300 0.135 0.000 1.126 32 R CA 1.105 57.276 56.100 0.120 0.000 0.963 32 R CB -0.459 29.874 30.300 0.055 0.000 0.858 32 R HN 0.349 nan 8.270 nan 0.000 0.435 33 L N 0.758 122.062 121.223 0.136 0.000 2.131 33 L HA -0.173 4.167 4.340 0.000 0.000 0.210 33 L C 2.527 179.534 176.870 0.229 0.000 1.092 33 L CA 0.863 55.792 54.840 0.149 0.000 0.759 33 L CB -0.311 41.825 42.059 0.128 0.000 0.903 33 L HN 0.210 nan 8.230 nan 0.000 0.435 34 L N -0.244 121.106 121.223 0.211 0.000 2.005 34 L HA -0.186 4.154 4.340 0.000 0.000 0.207 34 L C 2.933 179.993 176.870 0.317 0.000 1.072 34 L CA 1.409 56.396 54.840 0.246 0.000 0.744 34 L CB -0.416 41.697 42.059 0.089 0.000 0.895 34 L HN 0.324 nan 8.230 nan 0.000 0.433 35 R N -0.383 120.258 120.500 0.234 0.000 2.115 35 R HA -0.092 4.248 4.340 0.000 0.000 0.230 35 R C 1.878 178.241 176.300 0.106 0.000 1.111 35 R CA 0.714 56.916 56.100 0.170 0.000 0.976 35 R CB -0.416 29.971 30.300 0.146 0.000 0.870 35 R HN 0.191 nan 8.270 nan 0.000 0.445 36 K N 0.899 121.357 120.400 0.097 0.000 2.366 36 K HA 0.032 4.352 4.320 0.000 0.000 0.198 36 K C 1.810 178.400 176.600 -0.016 0.000 1.044 36 K CA 1.048 57.358 56.287 0.039 0.000 0.973 36 K CB 0.098 32.623 32.500 0.043 0.000 0.767 36 K HN 0.426 nan 8.250 nan 0.000 0.475 37 G N 1.248 110.040 108.800 -0.013 0.000 3.026 37 G HA2 -0.123 3.837 3.960 0.000 0.000 0.208 37 G HA3 -0.123 3.837 3.960 0.000 0.000 0.208 37 G C -0.084 174.374 174.900 -0.737 0.000 1.169 37 G CA -0.224 44.666 45.100 -0.350 0.000 0.788 37 G HN 0.427 nan 8.290 nan 0.000 0.533 38 N N -1.790 116.700 118.700 -0.350 0.000 2.754 38 N HA -0.235 4.505 4.740 0.000 0.000 0.248 38 N C 0.303 175.628 175.510 -0.308 0.000 1.093 38 N CA 0.654 53.541 53.050 -0.270 0.000 0.699 38 N CB -1.314 37.032 38.487 -0.235 0.000 1.016 38 N HN 0.488 nan 8.380 nan 0.000 0.552 39 Y N -0.368 119.940 120.300 0.014 0.000 2.436 39 Y HA 0.173 4.723 4.550 0.000 0.000 0.288 39 Y C 1.368 177.271 175.900 0.006 0.000 1.112 39 Y CA 0.944 59.049 58.100 0.009 0.000 1.220 39 Y CB 0.447 38.912 38.460 0.009 0.000 1.073 39 Y HN 0.277 nan 8.280 nan 0.000 0.552 40 S N -1.789 114.003 115.700 0.153 0.000 2.578 40 S HA 0.131 4.601 4.470 0.000 0.000 0.272 40 S C 0.292 174.932 174.600 0.067 0.000 1.145 40 S CA -0.850 57.403 58.200 0.089 0.000 0.835 40 S CB 1.575 64.824 63.200 0.081 0.000 1.104 40 S HN 0.207 nan 8.310 nan 0.000 0.458 41 E N 0.524 120.751 120.200 0.044 0.000 2.160 41 E HA -0.102 4.248 4.350 0.000 0.000 0.195 41 E C 0.170 176.799 176.600 0.048 0.000 0.991 41 E CA 0.956 57.379 56.400 0.037 0.000 0.810 41 E CB 0.164 29.880 29.700 0.026 0.000 0.742 41 E HN 0.542 nan 8.360 nan 0.000 0.466 42 R N -0.920 119.611 120.500 0.052 0.000 2.795 42 R HA 0.504 4.844 4.340 0.000 0.000 0.275 42 R C -1.382 174.956 176.300 0.062 0.000 0.981 42 R CA -0.768 55.368 56.100 0.059 0.000 0.917 42 R CB 2.700 33.026 30.300 0.043 0.000 1.202 42 R HN -0.175 nan 8.270 nan 0.000 0.469 43 V N 1.404 121.367 119.914 0.082 0.000 2.483 43 V HA 0.461 4.581 4.120 0.000 0.000 0.297 43 V C 0.484 176.587 176.094 0.016 0.000 1.027 43 V CA -0.906 61.417 62.300 0.038 0.000 0.855 43 V CB 1.719 33.571 31.823 0.049 0.000 0.995 43 V HN 0.961 nan 8.190 nan 0.000 0.424 44 G N 2.649 111.431 108.800 -0.030 0.000 2.667 44 G HA2 0.416 4.376 3.960 0.000 0.000 0.250 44 G HA3 0.416 4.376 3.960 0.000 0.000 0.250 44 G C 1.091 175.963 174.900 -0.046 0.000 1.212 44 G CA 0.252 45.341 45.100 -0.019 0.000 0.874 44 G HN 1.031 nan 8.290 nan 0.000 0.561 45 A N 0.379 123.205 122.820 0.010 0.000 1.898 45 A HA 0.092 4.412 4.320 0.000 0.000 0.216 45 A C 2.507 180.087 177.584 -0.005 0.000 1.181 45 A CA 2.178 54.234 52.037 0.031 0.000 0.620 45 A CB -0.760 18.274 19.000 0.056 0.000 0.819 45 A HN 1.058 nan 8.150 nan 0.000 0.442 46 G N -1.149 107.650 108.800 -0.001 0.000 2.623 46 G HA2 0.213 4.173 3.960 0.000 0.000 0.214 46 G HA3 0.213 4.173 3.960 0.000 0.000 0.214 46 G C 1.544 176.456 174.900 0.019 0.000 1.138 46 G CA 1.071 46.184 45.100 0.023 0.000 0.794 46 G HN 0.702 nan 8.290 nan 0.000 0.535 47 A N 2.188 124.977 122.820 -0.051 0.000 1.883 47 A HA -0.015 4.305 4.320 0.000 0.000 0.217 47 A C 1.041 178.600 177.584 -0.042 0.000 1.186 47 A CA 1.946 53.942 52.037 -0.068 0.000 0.624 47 A CB -1.115 17.809 19.000 -0.127 0.000 0.822 47 A HN 0.400 nan 8.150 nan 0.000 0.444 48 P HA -0.084 nan 4.420 nan 0.000 0.217 48 P C 1.655 178.974 177.300 0.033 0.000 1.150 48 P CA 1.407 64.471 63.100 -0.059 0.000 0.832 48 P CB -0.201 31.420 31.700 -0.131 0.000 0.787 49 V N -0.497 119.443 119.914 0.042 0.000 2.237 49 V HA -0.259 3.861 4.120 0.000 0.000 0.245 49 V C 2.661 178.800 176.094 0.074 0.000 1.046 49 V CA 1.908 64.243 62.300 0.059 0.000 1.007 49 V CB -1.543 30.311 31.823 0.052 0.000 0.638 49 V HN -0.045 nan 8.190 nan 0.000 0.445 50 Y N 0.034 120.319 120.300 -0.025 0.000 2.128 50 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 50 Y C 2.263 178.147 175.900 -0.027 0.000 1.154 50 Y CA 2.015 60.097 58.100 -0.030 0.000 1.149 50 Y CB -0.419 38.016 38.460 -0.040 0.000 0.976 50 Y HN 0.196 nan 8.280 nan 0.000 0.505 51 L N 0.331 121.694 121.223 0.233 0.000 2.017 51 L HA -0.130 4.210 4.340 0.000 0.000 0.208 51 L C 2.441 179.365 176.870 0.090 0.000 1.073 51 L CA 2.221 57.144 54.840 0.140 0.000 0.745 51 L CB -1.483 40.609 42.059 0.056 0.000 0.894 51 L HN 0.246 nan 8.230 nan 0.000 0.432 52 A N -0.549 122.326 122.820 0.093 0.000 1.908 52 A HA -0.151 4.169 4.320 0.000 0.000 0.218 52 A C 2.462 180.066 177.584 0.034 0.000 1.181 52 A CA 2.036 54.149 52.037 0.127 0.000 0.627 52 A CB -1.202 17.892 19.000 0.156 0.000 0.818 52 A HN 0.595 nan 8.150 nan 0.000 0.445 53 A N -0.560 122.252 122.820 -0.013 0.000 1.883 53 A HA -0.037 4.283 4.320 0.000 0.000 0.217 53 A C 2.239 179.765 177.584 -0.096 0.000 1.186 53 A CA 1.894 53.879 52.037 -0.086 0.000 0.624 53 A CB -1.037 17.862 19.000 -0.169 0.000 0.822 53 A HN 0.435 nan 8.150 nan 0.000 0.444 54 V N 0.244 120.120 119.914 -0.063 0.000 2.332 54 V HA -0.274 3.846 4.120 0.000 0.000 0.248 54 V C 2.574 178.646 176.094 -0.037 0.000 1.055 54 V CA 2.008 64.311 62.300 0.005 0.000 1.038 54 V CB -0.822 31.044 31.823 0.072 0.000 0.651 54 V HN 0.568 nan 8.190 nan 0.000 0.450 55 L N -0.258 120.891 121.223 -0.123 0.000 2.046 55 L HA -0.208 4.133 4.340 0.000 0.000 0.208 55 L C 2.586 179.038 176.870 -0.697 0.000 1.077 55 L CA 2.039 56.709 54.840 -0.283 0.000 0.747 55 L CB -0.618 41.354 42.059 -0.145 0.000 0.896 55 L HN 0.407 nan 8.230 nan 0.000 0.432 56 E N -0.322 119.385 120.200 -0.820 0.000 2.110 56 E HA -0.284 4.066 4.350 0.000 0.000 0.193 56 E C 2.196 178.573 176.600 -0.372 0.000 0.988 56 E CA 1.263 57.142 56.400 -0.870 0.000 0.804 56 E CB -0.144 29.308 29.700 -0.415 0.000 0.745 56 E HN 0.452 nan 8.360 nan 0.000 0.458 57 Y N 1.021 121.147 120.300 -0.291 0.000 2.181 57 Y HA -0.167 4.382 4.550 -0.000 0.000 0.288 57 Y C 1.803 177.611 175.900 -0.154 0.000 1.146 57 Y CA 1.543 59.535 58.100 -0.181 0.000 1.164 57 Y CB -0.282 38.091 38.460 -0.144 0.000 0.982 57 Y HN 0.024 nan 8.280 nan 0.000 0.515 58 L N -0.761 120.215 121.223 -0.413 0.000 2.093 58 L HA -0.218 4.122 4.340 0.000 0.000 0.208 58 L C 2.328 178.995 176.870 -0.339 0.000 1.085 58 L CA 1.806 56.392 54.840 -0.424 0.000 0.755 58 L CB -0.883 41.065 42.059 -0.184 0.000 0.904 58 L HN 0.215 nan 8.230 nan 0.000 0.435 59 T N -0.108 114.269 114.554 -0.296 0.000 2.708 59 T HA -0.167 4.183 4.350 0.000 0.000 0.266 59 T C 2.040 176.643 174.700 -0.162 0.000 1.037 59 T CA 1.311 63.300 62.100 -0.186 0.000 1.146 59 T CB -0.283 68.478 68.868 -0.177 0.000 0.865 59 T HN 0.437 nan 8.240 nan 0.000 0.435 60 A N 1.457 124.155 122.820 -0.202 0.000 1.908 60 A HA -0.169 4.151 4.320 0.000 0.000 0.218 60 A C 2.217 179.698 177.584 -0.172 0.000 1.181 60 A CA 2.051 54.002 52.037 -0.142 0.000 0.627 60 A CB -0.701 18.229 19.000 -0.116 0.000 0.818 60 A HN 0.441 nan 8.150 nan 0.000 0.445 61 E N 0.180 120.195 120.200 -0.308 0.000 2.049 61 E HA -0.178 4.172 4.350 0.000 0.000 0.198 61 E C 1.750 178.251 176.600 -0.164 0.000 1.007 61 E CA 1.754 57.979 56.400 -0.291 0.000 0.809 61 E CB -0.356 29.047 29.700 -0.494 0.000 0.749 61 E HN 0.660 nan 8.360 nan 0.000 0.450 62 I N -0.084 120.397 120.570 -0.149 0.000 2.252 62 I HA -0.237 3.933 4.170 0.000 0.000 0.245 62 I C 2.247 178.334 176.117 -0.050 0.000 1.102 62 I CA 0.735 61.986 61.300 -0.082 0.000 1.385 62 I CB -0.216 37.744 38.000 -0.067 0.000 1.064 62 I HN 0.139 nan 8.210 nan 0.000 0.414 63 L N 0.470 121.664 121.223 -0.048 0.000 2.131 63 L HA -0.214 4.126 4.340 0.000 0.000 0.210 63 L C 2.566 179.420 176.870 -0.027 0.000 1.092 63 L CA 1.291 56.118 54.840 -0.022 0.000 0.759 63 L CB -0.578 41.475 42.059 -0.010 0.000 0.903 63 L HN 0.301 nan 8.230 nan 0.000 0.435 64 E N 1.176 121.351 120.200 -0.042 0.000 2.023 64 E HA -0.242 4.108 4.350 0.000 0.000 0.196 64 E C 2.176 178.755 176.600 -0.036 0.000 1.003 64 E CA 1.668 58.045 56.400 -0.038 0.000 0.809 64 E CB -0.336 29.337 29.700 -0.046 0.000 0.755 64 E HN 0.378 nan 8.360 nan 0.000 0.449 65 L N 0.103 121.304 121.223 -0.037 0.000 2.093 65 L HA -0.088 4.252 4.340 0.000 0.000 0.208 65 L C 2.668 179.522 176.870 -0.027 0.000 1.085 65 L CA 1.057 55.879 54.840 -0.030 0.000 0.755 65 L CB -0.612 41.431 42.059 -0.027 0.000 0.904 65 L HN 0.297 nan 8.230 nan 0.000 0.435 66 A N 0.385 123.196 122.820 -0.015 0.000 1.969 66 A HA -0.074 4.246 4.320 0.000 0.000 0.218 66 A C 2.413 179.970 177.584 -0.045 0.000 1.169 66 A CA 1.515 53.556 52.037 0.006 0.000 0.635 66 A CB -1.124 17.899 19.000 0.038 0.000 0.810 66 A HN 0.431 nan 8.150 nan 0.000 0.445 67 G N 0.162 108.935 108.800 -0.044 0.000 2.422 67 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 67 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 67 G C 1.426 176.267 174.900 -0.097 0.000 1.146 67 G CA 1.050 46.112 45.100 -0.063 0.000 0.769 67 G HN 0.527 nan 8.290 nan 0.000 0.547 68 N N 1.516 120.169 118.700 -0.078 0.000 2.028 68 N HA -0.109 4.631 4.740 0.000 0.000 0.194 68 N C 2.620 178.056 175.510 -0.124 0.000 1.050 68 N CA 1.502 54.504 53.050 -0.079 0.000 0.848 68 N CB -0.938 37.519 38.487 -0.051 0.000 1.038 68 N HN 0.265 nan 8.380 nan 0.000 0.423 69 A N 1.159 123.902 122.820 -0.128 0.000 1.940 69 A HA -0.176 4.144 4.320 0.000 0.000 0.221 69 A C 2.350 179.673 177.584 -0.434 0.000 1.190 69 A CA 2.552 54.489 52.037 -0.166 0.000 0.647 69 A CB -0.998 17.969 19.000 -0.055 0.000 0.821 69 A HN 0.396 nan 8.150 nan 0.000 0.457 70 A N -0.955 121.450 122.820 -0.691 0.000 1.969 70 A HA -0.105 4.215 4.320 0.000 0.000 0.218 70 A C 2.223 179.610 177.584 -0.328 0.000 1.169 70 A CA 1.589 53.091 52.037 -0.892 0.000 0.635 70 A CB -0.448 18.220 19.000 -0.553 0.000 0.810 70 A HN 0.589 nan 8.150 nan 0.000 0.445 71 R N 0.043 120.420 120.500 -0.206 0.000 2.062 71 R HA -0.139 4.201 4.340 0.000 0.000 0.231 71 R C 0.951 177.202 176.300 -0.083 0.000 1.136 71 R CA 1.754 57.789 56.100 -0.108 0.000 0.948 71 R CB -0.330 29.923 30.300 -0.078 0.000 0.845 71 R HN 0.429 nan 8.270 nan 0.000 0.430 72 D N -0.405 119.944 120.400 -0.086 0.000 2.378 72 D HA -0.134 4.506 4.640 0.000 0.000 0.222 72 D C 0.797 177.078 176.300 -0.030 0.000 0.980 72 D CA 0.862 54.833 54.000 -0.048 0.000 0.907 72 D CB -0.275 40.502 40.800 -0.039 0.000 0.899 72 D HN 0.468 nan 8.370 nan 0.000 0.527 73 N N 0.563 119.238 118.700 -0.042 0.000 2.205 73 N HA -0.032 4.708 4.740 0.000 0.000 0.201 73 N C -0.272 175.249 175.510 0.018 0.000 1.128 73 N CA -0.128 52.933 53.050 0.018 0.000 0.867 73 N CB 0.193 38.745 38.487 0.108 0.000 0.996 73 N HN -0.171 nan 8.380 nan 0.000 0.503 74 K N -0.285 120.108 120.400 -0.012 0.000 3.230 74 K HA -0.162 4.158 4.320 0.000 0.000 0.285 74 K C -0.899 175.706 176.600 0.008 0.000 1.196 74 K CA 0.629 56.914 56.287 -0.004 0.000 0.838 74 K CB -1.111 31.392 32.500 0.005 0.000 1.262 74 K HN 0.069 nan 8.250 nan 0.000 0.492 75 K N 0.287 120.691 120.400 0.007 0.000 2.138 75 K HA 0.202 4.522 4.320 0.000 0.000 0.263 75 K C 1.260 177.866 176.600 0.011 0.000 0.965 75 K CA 0.063 56.375 56.287 0.041 0.000 0.868 75 K CB 1.368 33.955 32.500 0.145 0.000 1.083 75 K HN 0.181 nan 8.250 nan 0.000 0.443 76 T N -0.247 114.321 114.554 0.023 0.000 3.057 76 T HA 0.163 4.513 4.350 0.000 0.000 0.254 76 T C 0.282 174.996 174.700 0.024 0.000 1.094 76 T CA 0.273 62.380 62.100 0.012 0.000 1.088 76 T CB 0.160 69.035 68.868 0.011 0.000 0.934 76 T HN 0.339 nan 8.240 nan 0.000 0.497 77 R N 0.591 121.124 120.500 0.055 0.000 2.445 77 R HA 0.615 4.955 4.340 0.000 0.000 0.308 77 R C -0.658 175.735 176.300 0.156 0.000 0.961 77 R CA -0.754 55.391 56.100 0.075 0.000 0.862 77 R CB 1.702 32.038 30.300 0.059 0.000 1.144 77 R HN 0.303 nan 8.270 nan 0.000 0.447 78 I N 5.109 125.771 120.570 0.152 0.000 2.529 78 I HA 0.182 4.352 4.170 0.000 0.000 0.284 78 I C 0.669 176.899 176.117 0.188 0.000 1.082 78 I CA 0.043 61.523 61.300 0.301 0.000 1.406 78 I CB 0.523 38.618 38.000 0.158 0.000 1.405 78 I HN 0.532 nan 8.210 nan 0.000 0.548 79 I N 3.313 123.937 120.570 0.091 0.000 3.206 79 I HA 0.507 4.677 4.170 0.000 0.000 0.313 79 I C -2.342 173.695 176.117 -0.134 0.000 1.103 79 I CA -2.336 58.896 61.300 -0.113 0.000 0.985 79 I CB 1.280 39.142 38.000 -0.230 0.000 1.240 79 I HN 0.209 nan 8.210 nan 0.000 0.464 80 P HA -0.151 nan 4.420 nan 0.000 0.216 80 P C 1.462 178.710 177.300 -0.086 0.000 1.153 80 P CA 1.228 64.288 63.100 -0.066 0.000 0.858 80 P CB -0.064 31.605 31.700 -0.052 0.000 0.789 81 R N -0.377 120.023 120.500 -0.166 0.000 2.112 81 R HA -0.201 4.139 4.340 0.000 0.000 0.242 81 R C 2.190 178.458 176.300 -0.053 0.000 1.137 81 R CA 2.084 58.100 56.100 -0.141 0.000 0.944 81 R CB -1.514 28.654 30.300 -0.220 0.000 0.857 81 R HN 0.449 nan 8.270 nan 0.000 0.435 82 H N -0.390 118.679 119.070 -0.003 0.000 2.387 82 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 82 H C 2.206 177.530 175.328 -0.006 0.000 1.090 82 H CA 1.276 57.322 56.048 -0.004 0.000 1.332 82 H CB -0.020 29.740 29.762 -0.004 0.000 1.386 82 H HN 0.124 nan 8.280 nan 0.000 0.516 83 L N 0.295 121.578 121.223 0.099 0.000 2.056 83 L HA -0.188 4.152 4.340 0.000 0.000 0.207 83 L C 2.658 179.547 176.870 0.030 0.000 1.078 83 L CA 1.132 56.003 54.840 0.051 0.000 0.749 83 L CB -0.284 41.792 42.059 0.029 0.000 0.901 83 L HN 0.260 nan 8.230 nan 0.000 0.433 84 Q N 0.532 120.344 119.800 0.021 0.000 2.167 84 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 84 Q C 2.084 178.095 176.000 0.019 0.000 0.970 84 Q CA 1.574 57.384 55.803 0.012 0.000 0.855 84 Q CB -0.173 28.566 28.738 0.001 0.000 0.911 84 Q HN 0.463 nan 8.270 nan 0.000 0.438 85 L N -0.488 120.756 121.223 0.035 0.000 2.044 85 L HA -0.053 4.287 4.340 0.000 0.000 0.205 85 L C 2.406 179.291 176.870 0.025 0.000 1.075 85 L CA 0.915 55.777 54.840 0.036 0.000 0.747 85 L CB -0.758 41.339 42.059 0.062 0.000 0.903 85 L HN 0.354 nan 8.230 nan 0.000 0.435 86 A N 0.545 123.382 122.820 0.029 0.000 1.865 86 A HA -0.220 4.100 4.320 0.000 0.000 0.217 86 A C 2.185 179.770 177.584 0.002 0.000 1.191 86 A CA 1.725 53.768 52.037 0.011 0.000 0.623 86 A CB -0.752 18.253 19.000 0.009 0.000 0.826 86 A HN 0.339 nan 8.150 nan 0.000 0.444 87 I N -0.903 119.669 120.570 0.003 0.000 2.127 87 I HA -0.256 3.914 4.170 0.000 0.000 0.241 87 I C 2.584 178.701 176.117 -0.000 0.000 1.075 87 I CA 1.309 62.608 61.300 -0.002 0.000 1.334 87 I CB -0.374 37.626 38.000 -0.001 0.000 1.040 87 I HN 0.221 nan 8.210 nan 0.000 0.405 88 R N 0.779 121.281 120.500 0.004 0.000 2.189 88 R HA -0.026 4.314 4.340 0.000 0.000 0.218 88 R C 1.569 177.871 176.300 0.004 0.000 1.074 88 R CA 0.746 56.849 56.100 0.004 0.000 0.991 88 R CB -1.011 29.292 30.300 0.005 0.000 0.883 88 R HN 0.466 nan 8.270 nan 0.000 0.457 89 N N 0.910 119.612 118.700 0.004 0.000 2.463 89 N HA -0.072 4.668 4.740 0.000 0.000 0.181 89 N C -0.020 175.491 175.510 0.001 0.000 1.078 89 N CA 0.339 53.391 53.050 0.003 0.000 0.902 89 N CB 0.238 38.728 38.487 0.004 0.000 0.970 89 N HN 0.272 nan 8.380 nan 0.000 0.451 90 D N 0.961 121.361 120.400 -0.001 0.000 2.232 90 D HA 0.025 4.665 4.640 0.000 0.000 0.242 90 D C 0.584 176.884 176.300 -0.000 0.000 1.093 90 D CA -0.135 53.863 54.000 -0.002 0.000 0.845 90 D CB 1.934 42.729 40.800 -0.008 0.000 1.124 90 D HN 0.044 nan 8.370 nan 0.000 0.467 91 E N 2.729 122.931 120.200 0.002 0.000 2.072 91 E HA -0.167 4.184 4.350 0.000 0.000 0.191 91 E C 1.154 177.757 176.600 0.005 0.000 0.985 91 E CA 1.063 57.465 56.400 0.004 0.000 0.801 91 E CB 0.377 30.080 29.700 0.005 0.000 0.750 91 E HN 0.598 nan 8.360 nan 0.000 0.452 92 E N 0.292 120.496 120.200 0.007 0.000 2.107 92 E HA -0.135 4.215 4.350 0.000 0.000 0.191 92 E C 2.319 178.923 176.600 0.006 0.000 0.982 92 E CA 0.595 57.002 56.400 0.010 0.000 0.809 92 E CB 0.019 29.731 29.700 0.019 0.000 0.756 92 E HN 0.293 nan 8.360 nan 0.000 0.459 93 L N 1.121 122.343 121.223 -0.002 0.000 2.093 93 L HA -0.160 4.180 4.340 0.000 0.000 0.208 93 L C 2.417 179.285 176.870 -0.004 0.000 1.085 93 L CA 0.978 55.812 54.840 -0.010 0.000 0.755 93 L CB -0.386 41.660 42.059 -0.022 0.000 0.904 93 L HN 0.158 nan 8.230 nan 0.000 0.435 94 N N 0.477 119.176 118.700 -0.002 0.000 2.069 94 N HA -0.253 4.487 4.740 0.000 0.000 0.191 94 N C 1.888 177.400 175.510 0.003 0.000 1.031 94 N CA 1.468 54.518 53.050 0.001 0.000 0.852 94 N CB -0.014 38.474 38.487 0.002 0.000 1.018 94 N HN 0.071 nan 8.380 nan 0.000 0.423 95 K N -0.155 120.248 120.400 0.004 0.000 2.097 95 K HA -0.109 4.211 4.320 0.000 0.000 0.205 95 K C 1.876 178.480 176.600 0.007 0.000 1.050 95 K CA 0.798 57.089 56.287 0.006 0.000 0.938 95 K CB -0.260 32.244 32.500 0.007 0.000 0.718 95 K HN 0.260 nan 8.250 nan 0.000 0.442 96 L N 1.051 122.278 121.223 0.006 0.000 2.141 96 L HA -0.079 4.261 4.340 0.000 0.000 0.209 96 L C 1.318 178.192 176.870 0.006 0.000 1.094 96 L CA 1.552 56.396 54.840 0.007 0.000 0.763 96 L CB 0.038 42.101 42.059 0.005 0.000 0.908 96 L HN 0.105 nan 8.230 nan 0.000 0.437 97 L N -0.813 120.412 121.223 0.004 0.000 3.017 97 L HA 0.305 4.645 4.340 0.000 0.000 0.255 97 L C 1.888 178.761 176.870 0.005 0.000 1.247 97 L CA 0.283 55.125 54.840 0.004 0.000 1.038 97 L CB -0.462 41.598 42.059 0.002 0.000 1.380 97 L HN 0.250 nan 8.230 nan 0.000 0.548 98 G N 0.395 109.198 108.800 0.005 0.000 2.450 98 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 98 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 98 G C 1.407 176.310 174.900 0.005 0.000 1.130 98 G CA 0.375 45.478 45.100 0.005 0.000 0.760 98 G HN 0.195 nan 8.290 nan 0.000 0.557 99 R N -0.647 119.857 120.500 0.007 0.000 2.633 99 R HA 0.452 4.792 4.340 0.000 0.000 0.348 99 R C -0.604 175.700 176.300 0.007 0.000 1.100 99 R CA -0.394 55.710 56.100 0.007 0.000 1.068 99 R CB 0.359 30.664 30.300 0.008 0.000 1.351 99 R HN 0.173 nan 8.270 nan 0.000 0.575 100 V N -0.458 119.460 119.914 0.007 0.000 2.715 100 V HA 0.559 4.679 4.120 0.000 0.000 0.310 100 V C -0.090 176.007 176.094 0.005 0.000 1.054 100 V CA -0.817 61.488 62.300 0.007 0.000 0.928 100 V CB 2.260 34.087 31.823 0.008 0.000 1.007 100 V HN 0.224 nan 8.190 nan 0.000 0.437 101 T N 3.789 118.346 114.554 0.005 0.000 2.848 101 T HA 0.630 4.980 4.350 0.000 0.000 0.285 101 T C -0.798 173.904 174.700 0.003 0.000 0.995 101 T CA -0.469 61.633 62.100 0.003 0.000 0.970 101 T CB 0.879 69.749 68.868 0.002 0.000 0.976 101 T HN 0.422 nan 8.240 nan 0.000 0.441 102 I N 4.465 125.035 120.570 0.001 0.000 2.291 102 I HA 0.415 4.585 4.170 0.000 0.000 0.290 102 I C 1.218 177.332 176.117 -0.005 0.000 1.050 102 I CA -0.928 60.372 61.300 -0.001 0.000 1.245 102 I CB 0.716 38.715 38.000 -0.002 0.000 1.405 102 I HN 0.876 nan 8.210 nan 0.000 0.478 103 A N 6.204 129.021 122.820 -0.004 0.000 2.561 103 A HA 0.014 4.334 4.320 0.000 0.000 0.234 103 A C 1.034 178.610 177.584 -0.013 0.000 1.055 103 A CA 0.164 52.197 52.037 -0.007 0.000 0.756 103 A CB 0.120 19.117 19.000 -0.005 0.000 0.986 103 A HN 0.831 nan 8.150 nan 0.000 0.505 104 Q N -0.136 119.655 119.800 -0.016 0.000 2.480 104 Q HA -0.217 4.123 4.340 0.000 0.000 0.265 104 Q C 1.029 177.010 176.000 -0.032 0.000 1.072 104 Q CA 1.433 57.221 55.803 -0.024 0.000 1.018 104 Q CB -2.068 26.653 28.738 -0.029 0.000 1.433 104 Q HN 1.255 nan 8.270 nan 0.000 0.513 105 G N -1.018 107.768 108.800 -0.024 0.000 2.656 105 G HA2 0.372 4.332 3.960 0.000 0.000 0.211 105 G HA3 0.372 4.332 3.960 0.000 0.000 0.211 105 G C 0.881 175.768 174.900 -0.021 0.000 1.137 105 G CA 1.001 46.086 45.100 -0.025 0.000 0.802 105 G HN 0.918 nan 8.290 nan 0.000 0.527 106 G N -0.858 107.933 108.800 -0.016 0.000 2.598 106 G HA2 0.113 4.073 3.960 0.000 0.000 0.244 106 G HA3 0.113 4.073 3.960 0.000 0.000 0.244 106 G C 0.032 174.928 174.900 -0.006 0.000 1.302 106 G CA 0.697 45.791 45.100 -0.011 0.000 0.903 106 G HN 1.555 nan 8.290 nan 0.000 0.575 107 V N -2.784 117.129 119.914 -0.003 0.000 3.141 107 V HA 0.818 4.938 4.120 0.000 0.000 0.312 107 V C 0.709 176.804 176.094 0.003 0.000 1.157 107 V CA -1.327 60.973 62.300 0.000 0.000 1.041 107 V CB 1.813 33.636 31.823 0.000 0.000 1.071 107 V HN 1.095 nan 8.190 nan 0.000 0.441 108 L N 3.766 124.991 121.223 0.004 0.000 2.418 108 L HA 0.332 4.672 4.340 0.000 0.000 0.274 108 L C -1.777 175.096 176.870 0.005 0.000 1.135 108 L CA -1.261 53.582 54.840 0.006 0.000 0.870 108 L CB 0.805 42.868 42.059 0.006 0.000 1.154 108 L HN 0.610 nan 8.230 nan 0.000 0.462 109 P HA 0.021 nan 4.420 nan 0.000 0.262 109 P C -0.944 176.359 177.300 0.004 0.000 1.182 109 P CA 0.085 63.188 63.100 0.005 0.000 0.761 109 P CB 0.720 32.424 31.700 0.006 0.000 0.795 110 N N 2.646 121.348 118.700 0.003 0.000 3.270 110 N HA 0.252 4.992 4.740 0.000 0.000 0.227 110 N C -1.858 173.654 175.510 0.002 0.000 1.071 110 N CA -0.439 52.613 53.050 0.003 0.000 1.073 110 N CB 0.491 38.980 38.487 0.003 0.000 1.633 110 N HN 0.206 nan 8.380 nan 0.000 0.664 111 I N 2.201 122.773 120.570 0.002 0.000 2.406 111 I HA 0.336 4.506 4.170 0.000 0.000 0.290 111 I C -0.032 176.087 176.117 0.002 0.000 0.999 111 I CA -1.004 60.297 61.300 0.002 0.000 1.124 111 I CB 1.840 39.841 38.000 0.002 0.000 1.289 111 I HN 0.359 nan 8.210 nan 0.000 0.441 112 Q N 4.117 123.918 119.800 0.002 0.000 2.247 112 Q HA 0.067 4.407 4.340 0.000 0.000 0.288 112 Q C 1.205 177.206 176.000 0.001 0.000 1.079 112 Q CA 0.103 55.907 55.803 0.002 0.000 0.932 112 Q CB 1.004 29.743 28.738 0.001 0.000 1.133 112 Q HN 0.892 nan 8.270 nan 0.000 0.377 113 A N 4.050 126.871 122.820 0.001 0.000 1.954 113 A HA -0.239 4.081 4.320 0.000 0.000 0.222 113 A C 1.881 179.466 177.584 0.001 0.000 1.199 113 A CA 2.258 54.296 52.037 0.001 0.000 0.657 113 A CB -0.610 18.391 19.000 0.001 0.000 0.823 113 A HN 0.575 nan 8.150 nan 0.000 0.463 114 V N -0.070 119.845 119.914 0.001 0.000 2.867 114 V HA -0.210 3.910 4.120 0.000 0.000 0.260 114 V C 2.206 178.300 176.094 0.001 0.000 1.099 114 V CA 1.654 63.955 62.300 0.001 0.000 1.122 114 V CB -0.778 31.045 31.823 0.001 0.000 0.708 114 V HN 0.574 nan 8.190 nan 0.000 0.490 115 L N -0.772 120.452 121.223 0.001 0.000 2.492 115 L HA 0.141 4.481 4.340 0.000 0.000 0.223 115 L C 0.790 177.661 176.870 0.001 0.000 1.132 115 L CA 0.398 55.239 54.840 0.001 0.000 0.850 115 L CB -0.173 41.886 42.059 0.001 0.000 0.966 115 L HN 0.269 nan 8.230 nan 0.000 0.454 116 L N 0.178 121.402 121.223 0.001 0.000 2.350 116 L HA 0.284 4.624 4.340 0.000 0.000 0.275 116 L C -1.605 175.266 176.870 0.001 0.000 1.099 116 L CA -1.780 53.061 54.840 0.001 0.000 0.808 116 L CB 0.272 42.332 42.059 0.001 0.000 1.149 116 L HN -0.114 nan 8.230 nan 0.000 0.442 117 P HA 0.164 nan 4.420 nan 0.000 0.306 117 P C -0.365 176.936 177.300 0.001 0.000 1.301 117 P CA -0.503 62.598 63.100 0.001 0.000 0.744 117 P CB 0.306 32.007 31.700 0.001 0.000 1.400 118 K N 0.000 120.400 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 0.000 0.000 0.191 118 K CA 0.000 56.287 56.287 0.001 0.000 0.838 118 K CB 0.000 32.501 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543