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 2xz2_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMRDEILDPS NLVKNREILY RLMISQLMYD GLEKFAMELS MLVKADQCAP DATA SEQUENCE SERLLHVMIA GMQTLS 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.335 175.328 0.011 0.000 0.993 0 H CA 0.000 56.055 56.048 0.011 0.000 1.023 0 H CB 0.000 29.768 29.762 0.010 0.000 1.292 1 M N 2.204 121.893 119.600 0.148 0.000 2.149 1 M HA -0.128 4.349 4.480 -0.004 0.000 0.261 1 M C 2.183 178.523 176.300 0.066 0.000 1.064 1 M CA 2.542 57.892 55.300 0.083 0.000 1.102 1 M CB -1.459 31.182 32.600 0.068 0.000 1.369 1 M HN 0.760 nan 8.290 nan 0.000 0.408 2 R N 0.043 120.583 120.500 0.068 0.000 2.159 2 R HA -0.133 4.205 4.340 -0.004 0.000 0.237 2 R C 0.961 177.281 176.300 0.033 0.000 1.131 2 R CA 1.859 57.978 56.100 0.031 0.000 0.982 2 R CB -0.807 29.490 30.300 -0.005 0.000 0.868 2 R HN 0.619 nan 8.270 nan 0.000 0.453 3 D N 0.495 120.931 120.400 0.060 0.000 2.349 3 D HA -0.010 4.627 4.640 -0.004 0.000 0.214 3 D C -0.286 176.038 176.300 0.039 0.000 1.063 3 D CA 0.113 54.143 54.000 0.050 0.000 0.847 3 D CB 0.109 40.953 40.800 0.072 0.000 0.933 3 D HN 0.236 nan 8.370 nan 0.000 0.513 4 E N 1.023 121.247 120.200 0.039 0.000 2.417 4 E HA 0.111 4.458 4.350 -0.004 0.000 0.261 4 E C -0.510 176.103 176.600 0.022 0.000 1.000 4 E CA 0.261 56.679 56.400 0.030 0.000 0.919 4 E CB 0.323 30.042 29.700 0.030 0.000 0.955 4 E HN 0.092 nan 8.360 nan 0.000 0.455 5 I N 5.488 126.069 120.570 0.018 0.000 2.382 5 I HA 0.177 4.344 4.170 -0.004 0.000 0.286 5 I C -0.656 175.469 176.117 0.013 0.000 1.002 5 I CA -1.066 60.243 61.300 0.014 0.000 1.135 5 I CB 1.039 39.046 38.000 0.012 0.000 1.288 5 I HN 0.387 nan 8.210 nan 0.000 0.448 6 L N 5.910 127.141 121.223 0.013 0.000 2.397 6 L HA 0.223 4.561 4.340 -0.004 0.000 0.271 6 L C 0.066 176.942 176.870 0.010 0.000 1.148 6 L CA 0.375 55.223 54.840 0.013 0.000 0.825 6 L CB 0.482 42.548 42.059 0.013 0.000 1.117 6 L HN 0.474 nan 8.230 nan 0.000 0.456 7 D N 4.559 124.965 120.400 0.010 0.000 2.460 7 D HA 0.327 4.964 4.640 -0.004 0.000 0.232 7 D C -1.978 174.328 176.300 0.010 0.000 1.079 7 D CA -2.100 51.905 54.000 0.009 0.000 0.864 7 D CB 1.617 42.422 40.800 0.008 0.000 1.048 7 D HN 0.208 nan 8.370 nan 0.000 0.523 8 P HA -0.110 nan 4.420 nan 0.000 0.223 8 P C 1.084 178.390 177.300 0.009 0.000 1.144 8 P CA 0.843 63.949 63.100 0.010 0.000 0.783 8 P CB 0.198 31.903 31.700 0.008 0.000 0.771 9 S N -2.674 113.031 115.700 0.008 0.000 2.558 9 S HA 0.036 4.503 4.470 -0.004 0.000 0.217 9 S C 1.076 175.680 174.600 0.007 0.000 0.975 9 S CA -0.117 58.087 58.200 0.007 0.000 0.912 9 S CB -0.838 62.366 63.200 0.005 0.000 0.776 9 S HN -0.048 nan 8.310 nan 0.000 0.526 10 N N 2.092 120.797 118.700 0.008 0.000 2.918 10 N HA 0.217 4.954 4.740 -0.004 0.000 0.247 10 N C 0.684 176.200 175.510 0.011 0.000 1.117 10 N CA -0.386 52.669 53.050 0.008 0.000 1.005 10 N CB 0.236 38.728 38.487 0.007 0.000 1.297 10 N HN 0.172 nan 8.380 nan 0.000 0.513 11 L N 1.767 122.996 121.223 0.010 0.000 2.131 11 L HA -0.088 4.250 4.340 -0.004 0.000 0.210 11 L C 2.074 178.952 176.870 0.015 0.000 1.092 11 L CA 0.877 55.725 54.840 0.014 0.000 0.759 11 L CB -1.045 41.022 42.059 0.013 0.000 0.903 11 L HN 0.285 nan 8.230 nan 0.000 0.435 12 V N 0.114 120.032 119.914 0.007 0.000 2.295 12 V HA -0.292 3.825 4.120 -0.004 0.000 0.246 12 V C 2.664 178.762 176.094 0.006 0.000 1.049 12 V CA 1.861 64.162 62.300 0.001 0.000 1.024 12 V CB -0.545 31.274 31.823 -0.007 0.000 0.648 12 V HN 0.437 nan 8.190 nan 0.000 0.447 13 K N 0.142 120.548 120.400 0.009 0.000 2.057 13 K HA -0.199 4.118 4.320 -0.004 0.000 0.207 13 K C 2.009 178.624 176.600 0.026 0.000 1.049 13 K CA 1.695 57.991 56.287 0.014 0.000 0.931 13 K CB -0.166 32.341 32.500 0.011 0.000 0.714 13 K HN 0.441 nan 8.250 nan 0.000 0.440 14 N N 0.930 119.647 118.700 0.028 0.000 2.166 14 N HA -0.131 4.606 4.740 -0.004 0.000 0.186 14 N C 1.666 177.213 175.510 0.062 0.000 1.019 14 N CA 1.109 54.182 53.050 0.038 0.000 0.856 14 N CB -0.157 38.349 38.487 0.031 0.000 0.993 14 N HN 0.248 nan 8.380 nan 0.000 0.426 15 R N 0.944 121.484 120.500 0.067 0.000 2.115 15 R HA 0.010 4.347 4.340 -0.004 0.000 0.230 15 R C 1.894 178.284 176.300 0.151 0.000 1.111 15 R CA 0.844 57.017 56.100 0.121 0.000 0.976 15 R CB -0.034 30.311 30.300 0.074 0.000 0.870 15 R HN 0.424 nan 8.270 nan 0.000 0.445 16 E N 0.622 120.866 120.200 0.073 0.000 2.051 16 E HA -0.179 4.168 4.350 -0.004 0.000 0.192 16 E C 1.975 178.636 176.600 0.101 0.000 0.991 16 E CA 1.123 57.563 56.400 0.067 0.000 0.799 16 E CB -0.110 29.605 29.700 0.024 0.000 0.748 16 E HN 0.308 nan 8.360 nan 0.000 0.449 17 I N 0.865 121.481 120.570 0.077 0.000 2.179 17 I HA -0.265 3.903 4.170 -0.004 0.000 0.242 17 I C 2.485 178.646 176.117 0.073 0.000 1.088 17 I CA 0.565 61.903 61.300 0.064 0.000 1.357 17 I CB -0.186 37.840 38.000 0.043 0.000 1.051 17 I HN 0.130 nan 8.210 nan 0.000 0.409 18 L N 0.178 121.454 121.223 0.089 0.000 2.012 18 L HA -0.267 4.071 4.340 -0.004 0.000 0.210 18 L C 2.374 179.251 176.870 0.012 0.000 1.073 18 L CA 2.075 56.943 54.840 0.047 0.000 0.748 18 L CB -0.910 41.181 42.059 0.054 0.000 0.891 18 L HN 0.151 nan 8.230 nan 0.000 0.431 19 Y N -0.124 120.178 120.300 0.004 0.000 2.293 19 Y HA -0.144 4.404 4.550 -0.003 0.000 0.291 19 Y C 2.718 178.622 175.900 0.006 0.000 1.137 19 Y CA 1.453 59.554 58.100 0.002 0.000 1.202 19 Y CB -0.282 38.174 38.460 -0.007 0.000 0.990 19 Y HN 0.169 nan 8.280 nan 0.000 0.537 20 R N -0.313 120.261 120.500 0.124 0.000 2.075 20 R HA -0.139 4.199 4.340 -0.004 0.000 0.232 20 R C 2.156 178.482 176.300 0.042 0.000 1.126 20 R CA 1.345 57.489 56.100 0.074 0.000 0.963 20 R CB -0.664 29.673 30.300 0.063 0.000 0.858 20 R HN 0.366 nan 8.270 nan 0.000 0.435 21 L N 0.249 121.486 121.223 0.024 0.000 2.083 21 L HA -0.169 4.168 4.340 -0.004 0.000 0.209 21 L C 2.608 179.468 176.870 -0.015 0.000 1.083 21 L CA 1.244 56.086 54.840 0.003 0.000 0.752 21 L CB -0.275 41.779 42.059 -0.008 0.000 0.899 21 L HN 0.236 nan 8.230 nan 0.000 0.433 22 M N -0.649 118.920 119.600 -0.052 0.000 2.099 22 M HA -0.220 4.257 4.480 -0.004 0.000 0.262 22 M C 2.334 178.634 176.300 0.001 0.000 1.067 22 M CA 1.877 57.137 55.300 -0.066 0.000 1.124 22 M CB -0.384 32.101 32.600 -0.192 0.000 1.353 22 M HN 0.191 nan 8.290 nan 0.000 0.410 23 I N -0.392 120.190 120.570 0.019 0.000 2.208 23 I HA -0.281 3.886 4.170 -0.004 0.000 0.245 23 I C 2.499 178.655 176.117 0.066 0.000 1.097 23 I CA 1.161 62.492 61.300 0.051 0.000 1.363 23 I CB -0.367 37.666 38.000 0.055 0.000 1.051 23 I HN 0.222 nan 8.210 nan 0.000 0.413 24 S N -0.057 115.678 115.700 0.058 0.000 2.368 24 S HA -0.276 4.192 4.470 -0.004 0.000 0.225 24 S C 1.908 176.565 174.600 0.096 0.000 1.030 24 S CA 1.514 59.758 58.200 0.074 0.000 0.999 24 S CB -0.272 62.961 63.200 0.055 0.000 0.844 24 S HN 0.406 nan 8.310 nan 0.000 0.459 25 Q N 1.279 121.117 119.800 0.063 0.000 2.050 25 Q HA 0.006 4.343 4.340 -0.004 0.000 0.202 25 Q C 1.935 178.008 176.000 0.120 0.000 0.980 25 Q CA 1.461 57.305 55.803 0.068 0.000 0.840 25 Q CB -0.502 28.244 28.738 0.012 0.000 0.898 25 Q HN 0.516 nan 8.270 nan 0.000 0.424 26 L N -0.642 120.646 121.223 0.108 0.000 2.046 26 L HA -0.198 4.139 4.340 -0.004 0.000 0.208 26 L C 2.455 179.397 176.870 0.121 0.000 1.077 26 L CA 0.982 55.899 54.840 0.127 0.000 0.747 26 L CB -0.503 41.668 42.059 0.187 0.000 0.896 26 L HN 0.355 nan 8.230 nan 0.000 0.432 27 M N -1.404 118.267 119.600 0.120 0.000 2.117 27 M HA -0.247 4.231 4.480 -0.004 0.000 0.262 27 M C 2.398 178.760 176.300 0.104 0.000 1.065 27 M CA 1.810 57.171 55.300 0.101 0.000 1.114 27 M CB -1.025 31.632 32.600 0.094 0.000 1.361 27 M HN 0.212 nan 8.290 nan 0.000 0.408 28 Y N 1.715 122.031 120.300 0.027 0.000 2.181 28 Y HA -0.231 4.315 4.550 -0.006 0.000 0.288 28 Y C 1.599 177.508 175.900 0.015 0.000 1.146 28 Y CA 1.721 59.834 58.100 0.022 0.000 1.164 28 Y CB -0.137 38.336 38.460 0.022 0.000 0.982 28 Y HN 0.253 nan 8.280 nan 0.000 0.515 29 D N -0.725 119.756 120.400 0.135 0.000 2.349 29 D HA 0.106 4.743 4.640 -0.004 0.000 0.224 29 D C 1.718 178.013 176.300 -0.008 0.000 1.029 29 D CA 1.131 55.166 54.000 0.057 0.000 0.879 29 D CB -0.180 40.675 40.800 0.092 0.000 0.906 29 D HN 0.560 nan 8.370 nan 0.000 0.528 30 G N 0.607 109.398 108.800 -0.016 0.000 2.175 30 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.244 30 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.244 30 G C 0.463 175.368 174.900 0.008 0.000 0.982 30 G CA -0.174 44.914 45.100 -0.020 0.000 0.641 30 G HN 0.390 nan 8.290 nan 0.000 0.527 31 L N 1.292 122.534 121.223 0.033 0.000 2.583 31 L HA 0.322 4.659 4.340 -0.004 0.000 0.239 31 L C 1.677 178.612 176.870 0.108 0.000 1.347 31 L CA 0.157 55.030 54.840 0.056 0.000 1.246 31 L CB 0.247 42.326 42.059 0.034 0.000 1.496 31 L HN 0.424 nan 8.230 nan 0.000 0.413 32 E N 1.632 121.877 120.200 0.074 0.000 2.031 32 E HA -0.264 4.083 4.350 -0.004 0.000 0.193 32 E C 2.070 178.725 176.600 0.091 0.000 0.994 32 E CA 1.429 57.872 56.400 0.073 0.000 0.800 32 E CB 0.262 29.988 29.700 0.044 0.000 0.752 32 E HN 0.527 nan 8.360 nan 0.000 0.447 33 K N -0.371 120.087 120.400 0.096 0.000 2.032 33 K HA -0.196 4.121 4.320 -0.004 0.000 0.209 33 K C 2.085 178.772 176.600 0.145 0.000 1.048 33 K CA 1.524 57.870 56.287 0.099 0.000 0.927 33 K CB -0.328 32.226 32.500 0.090 0.000 0.712 33 K HN 0.141 nan 8.250 nan 0.000 0.441 34 F N 1.125 121.083 119.950 0.015 0.000 2.134 34 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 34 F C 2.072 177.886 175.800 0.024 0.000 1.097 34 F CA 1.504 59.515 58.000 0.018 0.000 1.264 34 F CB -0.384 38.624 39.000 0.014 0.000 1.001 34 F HN 0.115 nan 8.300 nan 0.000 0.479 35 A N 0.155 123.081 122.820 0.176 0.000 1.908 35 A HA -0.208 4.109 4.320 -0.004 0.000 0.218 35 A C 2.176 179.767 177.584 0.012 0.000 1.181 35 A CA 1.891 53.974 52.037 0.077 0.000 0.627 35 A CB -0.624 18.437 19.000 0.102 0.000 0.818 35 A HN 0.383 nan 8.150 nan 0.000 0.445 36 M N -0.405 119.209 119.600 0.022 0.000 2.175 36 M HA -0.062 4.415 4.480 -0.004 0.000 0.264 36 M C 1.893 178.179 176.300 -0.025 0.000 1.063 36 M CA 1.075 56.378 55.300 0.006 0.000 1.119 36 M CB -1.323 31.288 32.600 0.018 0.000 1.377 36 M HN 0.427 nan 8.290 nan 0.000 0.415 37 E N 0.214 120.382 120.200 -0.053 0.000 2.077 37 E HA -0.168 4.179 4.350 -0.004 0.000 0.193 37 E C 2.103 178.628 176.600 -0.125 0.000 0.989 37 E CA 1.002 57.349 56.400 -0.089 0.000 0.800 37 E CB -0.501 29.131 29.700 -0.114 0.000 0.746 37 E HN 0.316 nan 8.360 nan 0.000 0.452 38 L N 1.087 122.199 121.223 -0.185 0.000 2.046 38 L HA -0.123 4.215 4.340 -0.004 0.000 0.208 38 L C 2.481 179.331 176.870 -0.033 0.000 1.077 38 L CA 1.786 56.545 54.840 -0.135 0.000 0.747 38 L CB -0.835 41.127 42.059 -0.162 0.000 0.896 38 L HN -0.020 nan 8.230 nan 0.000 0.432 39 S N -1.083 114.606 115.700 -0.019 0.000 2.370 39 S HA -0.231 4.236 4.470 -0.004 0.000 0.226 39 S C 2.018 176.611 174.600 -0.011 0.000 1.033 39 S CA 1.786 59.989 58.200 0.004 0.000 1.011 39 S CB -0.229 62.978 63.200 0.011 0.000 0.852 39 S HN 0.515 nan 8.310 nan 0.000 0.457 40 M N -0.002 119.585 119.600 -0.023 0.000 2.175 40 M HA -0.021 4.456 4.480 -0.004 0.000 0.264 40 M C 2.138 178.418 176.300 -0.034 0.000 1.063 40 M CA 1.026 56.312 55.300 -0.025 0.000 1.119 40 M CB -0.345 32.241 32.600 -0.023 0.000 1.377 40 M HN 0.323 nan 8.290 nan 0.000 0.415 41 L N 0.046 121.243 121.223 -0.044 0.000 2.093 41 L HA -0.108 4.229 4.340 -0.004 0.000 0.208 41 L C 2.117 178.947 176.870 -0.066 0.000 1.085 41 L CA 1.122 55.931 54.840 -0.052 0.000 0.755 41 L CB -0.091 41.933 42.059 -0.057 0.000 0.904 41 L HN 0.263 nan 8.230 nan 0.000 0.435 42 V N -4.765 115.108 119.914 -0.070 0.000 3.647 42 V HA 0.170 4.287 4.120 -0.004 0.000 0.279 42 V C 0.665 176.715 176.094 -0.073 0.000 1.314 42 V CA -0.468 61.765 62.300 -0.111 0.000 1.125 42 V CB -0.445 31.260 31.823 -0.197 0.000 0.907 42 V HN 0.369 nan 8.190 nan 0.000 0.434 43 K N 0.327 120.701 120.400 -0.044 0.000 3.148 43 K HA -0.173 4.144 4.320 -0.004 0.000 0.267 43 K C 0.462 177.051 176.600 -0.019 0.000 0.996 43 K CA 1.033 57.302 56.287 -0.029 0.000 0.737 43 K CB -2.154 30.325 32.500 -0.034 0.000 1.308 43 K HN 1.071 nan 8.250 nan 0.000 0.470 44 A N 0.911 123.729 122.820 -0.004 0.000 2.386 44 A HA 0.296 4.613 4.320 -0.004 0.000 0.248 44 A C 0.444 178.035 177.584 0.012 0.000 1.082 44 A CA -0.313 51.732 52.037 0.014 0.000 0.789 44 A CB 0.447 19.473 19.000 0.043 0.000 1.025 44 A HN 0.262 nan 8.150 nan 0.000 0.490 45 D N 0.335 120.743 120.400 0.014 0.000 2.360 45 D HA 0.288 4.925 4.640 -0.004 0.000 0.242 45 D C 0.501 176.811 176.300 0.016 0.000 1.184 45 D CA 0.199 54.205 54.000 0.009 0.000 0.930 45 D CB 0.405 41.208 40.800 0.005 0.000 1.161 45 D HN 0.567 nan 8.370 nan 0.000 0.447 46 Q N 0.199 120.006 119.800 0.012 0.000 2.283 46 Q HA 0.059 4.396 4.340 -0.004 0.000 0.301 46 Q C -1.348 174.670 176.000 0.030 0.000 1.063 46 Q CA 0.444 56.259 55.803 0.019 0.000 0.952 46 Q CB 0.138 28.884 28.738 0.013 0.000 1.166 46 Q HN 0.361 nan 8.270 nan 0.000 0.381 47 C N 3.566 122.890 119.300 0.040 0.000 2.493 47 C HA 0.946 5.403 4.460 -0.004 0.000 0.326 47 C C -0.166 174.860 174.990 0.060 0.000 1.200 47 C CA -0.577 58.472 59.018 0.052 0.000 1.739 47 C CB 0.950 28.722 27.740 0.053 0.000 2.300 47 C HN 0.938 nan 8.230 nan 0.000 0.500 48 A N 3.756 126.619 122.820 0.072 0.000 2.325 48 A HA 0.867 5.184 4.320 -0.004 0.000 0.333 48 A C -2.649 174.993 177.584 0.097 0.000 1.155 48 A CA -1.336 50.750 52.037 0.081 0.000 0.814 48 A CB 0.441 19.494 19.000 0.088 0.000 1.206 48 A HN 0.702 nan 8.150 nan 0.000 0.482 49 P HA 0.180 nan 4.420 nan 0.000 0.267 49 P C -0.383 177.063 177.300 0.244 0.000 1.209 49 P CA 0.541 63.752 63.100 0.185 0.000 0.763 49 P CB 0.996 32.794 31.700 0.164 0.000 0.816 50 S N 1.746 117.565 115.700 0.197 0.000 2.543 50 S HA 0.238 4.705 4.470 -0.004 0.000 0.274 50 S C -0.092 174.362 174.600 -0.243 0.000 1.149 50 S CA -0.683 57.514 58.200 -0.005 0.000 0.866 50 S CB 1.134 64.337 63.200 0.006 0.000 1.111 50 S HN 0.494 nan 8.310 nan 0.000 0.457 51 E N 3.037 122.879 120.200 -0.596 0.000 2.423 51 E HA 0.265 4.613 4.350 -0.004 0.000 0.198 51 E C 1.299 177.801 176.600 -0.163 0.000 1.038 51 E CA -0.542 55.575 56.400 -0.472 0.000 1.011 51 E CB 0.098 29.370 29.700 -0.713 0.000 1.118 51 E HN 0.579 nan 8.360 nan 0.000 0.451 52 R N 0.525 120.978 120.500 -0.079 0.000 2.091 52 R HA -0.178 4.159 4.340 -0.004 0.000 0.238 52 R C 1.952 178.244 176.300 -0.012 0.000 1.136 52 R CA 1.353 57.458 56.100 0.007 0.000 0.959 52 R CB -0.209 30.091 30.300 -0.000 0.000 0.856 52 R HN 0.389 nan 8.270 nan 0.000 0.437 53 L N 0.905 122.096 121.223 -0.053 0.000 2.079 53 L HA -0.146 4.191 4.340 -0.004 0.000 0.210 53 L C 2.067 178.878 176.870 -0.098 0.000 1.081 53 L CA 1.473 56.278 54.840 -0.059 0.000 0.752 53 L CB -0.627 41.398 42.059 -0.057 0.000 0.896 53 L HN 0.318 nan 8.230 nan 0.000 0.433 54 L N -0.914 120.201 121.223 -0.180 0.000 2.042 54 L HA -0.235 4.103 4.340 -0.004 0.000 0.210 54 L C 2.559 179.234 176.870 -0.326 0.000 1.076 54 L CA 1.894 56.565 54.840 -0.283 0.000 0.749 54 L CB -0.998 40.806 42.059 -0.425 0.000 0.893 54 L HN 0.420 nan 8.230 nan 0.000 0.432 55 H N -1.479 117.554 119.070 -0.062 0.000 2.395 55 H HA 0.001 4.555 4.556 -0.004 0.000 0.299 55 H C 2.390 177.697 175.328 -0.036 0.000 1.070 55 H CA 1.596 57.615 56.048 -0.048 0.000 1.356 55 H CB -0.281 29.448 29.762 -0.056 0.000 1.401 55 H HN 0.280 nan 8.280 nan 0.000 0.524 56 V N 1.552 121.493 119.914 0.044 0.000 2.343 56 V HA -0.259 3.859 4.120 -0.004 0.000 0.247 56 V C 2.738 178.831 176.094 -0.003 0.000 1.051 56 V CA 1.611 63.922 62.300 0.019 0.000 1.036 56 V CB -0.498 31.329 31.823 0.007 0.000 0.654 56 V HN 0.338 nan 8.190 nan 0.000 0.451 57 M N -0.512 119.071 119.600 -0.029 0.000 2.086 57 M HA -0.184 4.293 4.480 -0.004 0.000 0.261 57 M C 2.161 178.447 176.300 -0.024 0.000 1.067 57 M CA 2.122 57.402 55.300 -0.033 0.000 1.116 57 M CB -0.248 32.320 32.600 -0.054 0.000 1.348 57 M HN 0.265 nan 8.290 nan 0.000 0.407 58 I N 0.475 121.029 120.570 -0.026 0.000 2.163 58 I HA -0.274 3.893 4.170 -0.004 0.000 0.243 58 I C 2.653 178.775 176.117 0.008 0.000 1.085 58 I CA 1.395 62.691 61.300 -0.008 0.000 1.347 58 I CB -0.656 37.346 38.000 0.003 0.000 1.044 58 I HN 0.371 nan 8.210 nan 0.000 0.408 59 A N 0.777 123.609 122.820 0.019 0.000 1.902 59 A HA -0.103 4.215 4.320 -0.004 0.000 0.217 59 A C 2.435 180.024 177.584 0.008 0.000 1.181 59 A CA 1.849 53.896 52.037 0.017 0.000 0.623 59 A CB -1.409 17.604 19.000 0.021 0.000 0.818 59 A HN 0.463 nan 8.150 nan 0.000 0.443 60 G N -0.658 108.144 108.800 0.004 0.000 2.421 60 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.216 60 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.216 60 G C 1.657 176.556 174.900 -0.000 0.000 1.171 60 G CA 1.154 46.255 45.100 0.001 0.000 0.775 60 G HN 0.453 nan 8.290 nan 0.000 0.543 61 M N -0.030 119.568 119.600 -0.003 0.000 2.159 61 M HA -0.084 4.393 4.480 -0.004 0.000 0.263 61 M C 2.788 179.087 176.300 -0.001 0.000 1.063 61 M CA 1.272 56.570 55.300 -0.004 0.000 1.110 61 M CB -0.320 32.275 32.600 -0.008 0.000 1.374 61 M HN 0.282 nan 8.290 nan 0.000 0.411 62 Q N -0.505 119.296 119.800 0.001 0.000 2.020 62 Q HA -0.146 4.192 4.340 -0.004 0.000 0.202 62 Q C 2.044 178.045 176.000 0.002 0.000 0.982 62 Q CA 2.017 57.821 55.803 0.002 0.000 0.838 62 Q CB -0.320 28.421 28.738 0.005 0.000 0.899 62 Q HN 0.491 nan 8.270 nan 0.000 0.423 63 T N 1.586 116.142 114.554 0.003 0.000 2.684 63 T HA -0.131 4.217 4.350 -0.004 0.000 0.267 63 T C 1.829 176.530 174.700 0.002 0.000 1.036 63 T CA 1.021 63.123 62.100 0.003 0.000 1.148 63 T CB -0.201 68.669 68.868 0.003 0.000 0.863 63 T HN 0.178 nan 8.240 nan 0.000 0.436 64 L N 1.450 122.674 121.223 0.002 0.000 2.291 64 L HA 0.036 4.373 4.340 -0.004 0.000 0.214 64 L C 1.823 178.694 176.870 0.001 0.000 1.120 64 L CA 0.131 54.971 54.840 0.001 0.000 0.799 64 L CB -0.599 41.461 42.059 0.001 0.000 0.925 64 L HN 0.301 nan 8.230 nan 0.000 0.446 65 S N 0.000 115.700 115.700 0.001 0.000 2.498 65 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 65 S CA 0.000 58.200 58.200 0.000 0.000 1.107 65 S CB 0.000 63.200 63.200 0.000 0.000 0.593 65 S HN 0.000 nan 8.310 nan 0.000 0.517