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 1hr0_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.305 177.300 0.008 0.000 0.000 16 P CA 0.000 63.104 63.100 0.007 0.000 0.000 16 P CB 0.000 31.703 31.700 0.006 0.000 0.000 17 S N -0.326 115.379 115.700 0.008 0.000 3.361 17 S HA -0.117 4.353 4.470 -0.000 0.000 0.288 17 S C 0.095 174.701 174.600 0.010 0.000 1.269 17 S CA 0.885 59.090 58.200 0.009 0.000 0.976 17 S CB -1.074 62.133 63.200 0.012 0.000 1.162 17 S HN 0.424 nan 8.310 nan 0.000 0.643 18 R N 1.229 121.734 120.500 0.008 0.000 3.956 18 R HA 0.318 4.658 4.340 -0.000 0.000 0.237 18 R C 1.200 177.504 176.300 0.005 0.000 1.552 18 R CA -0.144 55.961 56.100 0.008 0.000 1.529 18 R CB 0.083 30.388 30.300 0.008 0.000 1.376 18 R HN 0.601 nan 8.270 nan 0.000 0.733 19 K N 0.403 120.805 120.400 0.004 0.000 2.063 19 K HA 0.252 4.572 4.320 -0.000 0.000 0.204 19 K C 0.346 176.945 176.600 -0.002 0.000 1.039 19 K CA 0.973 57.260 56.287 -0.001 0.000 0.957 19 K CB 0.402 32.899 32.500 -0.004 0.000 0.764 19 K HN 0.270 nan 8.250 nan 0.000 0.447 20 A N 1.090 123.910 122.820 -0.001 0.000 2.590 20 A HA 0.316 4.636 4.320 -0.000 0.000 0.309 20 A C -1.747 175.839 177.584 0.004 0.000 1.039 20 A CA -1.004 51.033 52.037 -0.000 0.000 0.824 20 A CB 0.845 19.840 19.000 -0.010 0.000 1.247 20 A HN -0.040 nan 8.150 nan 0.000 0.394 21 K N 1.528 121.939 120.400 0.018 0.000 2.412 21 K HA 0.352 4.672 4.320 -0.000 0.000 0.284 21 K C 1.315 177.932 176.600 0.028 0.000 1.046 21 K CA 0.126 56.435 56.287 0.037 0.000 0.999 21 K CB 0.809 33.342 32.500 0.055 0.000 0.941 21 K HN 0.567 nan 8.250 nan 0.000 0.474 22 V N 3.800 123.724 119.914 0.017 0.000 2.370 22 V HA -0.334 3.786 4.120 -0.000 0.000 0.252 22 V C 2.213 178.290 176.094 -0.028 0.000 1.068 22 V CA 1.982 64.228 62.300 -0.089 0.000 1.061 22 V CB -0.421 31.277 31.823 -0.208 0.000 0.656 22 V HN 0.800 nan 8.190 nan 0.000 0.455 23 K N -0.136 120.360 120.400 0.160 0.000 2.147 23 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 23 K C 2.164 178.861 176.600 0.161 0.000 1.049 23 K CA 1.307 57.751 56.287 0.262 0.000 0.936 23 K CB -0.254 32.403 32.500 0.262 0.000 0.722 23 K HN 0.462 nan 8.250 nan 0.000 0.446 24 A N 1.044 123.917 122.820 0.088 0.000 1.829 24 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 24 A C 1.388 178.997 177.584 0.041 0.000 1.207 24 A CA 2.083 54.154 52.037 0.057 0.000 0.622 24 A CB -1.423 17.596 19.000 0.032 0.000 0.846 24 A HN 0.540 nan 8.150 nan 0.000 0.447 25 T N -1.212 113.344 114.554 0.003 0.000 3.826 25 T HA 0.436 4.786 4.350 -0.000 0.000 0.239 25 T C -0.507 174.174 174.700 -0.031 0.000 1.007 25 T CA 0.333 62.420 62.100 -0.021 0.000 1.171 25 T CB -0.706 68.130 68.868 -0.054 0.000 1.153 25 T HN 0.877 nan 8.240 nan 0.000 0.854 26 L N 1.220 122.460 121.223 0.028 0.000 3.733 26 L HA 0.531 4.871 4.340 -0.000 0.000 0.246 26 L C -0.158 176.818 176.870 0.177 0.000 1.003 26 L CA -0.128 54.751 54.840 0.064 0.000 1.051 26 L CB 0.643 42.713 42.059 0.017 0.000 1.704 26 L HN 0.635 nan 8.230 nan 0.000 0.456 27 G N 1.465 110.376 108.800 0.186 0.000 2.531 27 G HA2 0.542 4.502 3.960 -0.000 0.000 0.313 27 G HA3 0.542 4.502 3.960 -0.000 0.000 0.313 27 G C -0.777 174.281 174.900 0.263 0.000 1.238 27 G CA -0.168 45.036 45.100 0.174 0.000 0.994 27 G HN 0.932 nan 8.290 nan 0.000 0.493 28 E N -1.057 119.204 120.200 0.102 0.000 2.868 28 E HA 0.236 4.586 4.350 -0.000 0.000 0.246 28 E C -0.669 175.978 176.600 0.079 0.000 0.962 28 E CA 0.274 56.667 56.400 -0.013 0.000 0.955 28 E CB -0.368 29.313 29.700 -0.032 0.000 0.903 28 E HN 0.446 nan 8.360 nan 0.000 0.524 29 F N -0.125 119.840 119.950 0.025 0.000 2.601 29 F HA 0.434 4.961 4.527 -0.000 0.000 0.309 29 F C -0.915 174.893 175.800 0.014 0.000 1.089 29 F CA -1.989 56.025 58.000 0.024 0.000 0.940 29 F CB 1.309 40.339 39.000 0.050 0.000 1.273 29 F HN 0.237 nan 8.300 nan 0.000 0.450 30 D N 2.706 123.198 120.400 0.153 0.000 2.338 30 D HA 0.172 4.812 4.640 -0.000 0.000 0.255 30 D C 0.675 177.077 176.300 0.169 0.000 1.237 30 D CA 0.154 54.188 54.000 0.057 0.000 0.883 30 D CB 1.040 41.852 40.800 0.020 0.000 1.087 30 D HN 0.772 nan 8.370 nan 0.000 0.485 31 L N 3.451 124.724 121.223 0.083 0.000 2.376 31 L HA 0.008 4.348 4.340 -0.000 0.000 0.219 31 L C 2.203 179.112 176.870 0.065 0.000 1.133 31 L CA 0.444 55.368 54.840 0.139 0.000 0.816 31 L CB -0.026 42.050 42.059 0.029 0.000 0.933 31 L HN 0.398 nan 8.230 nan 0.000 0.449 32 R N -0.156 120.358 120.500 0.023 0.000 2.299 32 R HA -0.065 4.275 4.340 -0.000 0.000 0.197 32 R C 0.247 176.529 176.300 -0.030 0.000 0.971 32 R CA 0.045 56.151 56.100 0.009 0.000 1.030 32 R CB 0.118 30.412 30.300 -0.009 0.000 0.932 32 R HN 0.083 nan 8.270 nan 0.000 0.477 33 D N 0.441 120.813 120.400 -0.046 0.000 2.374 33 D HA -0.087 4.553 4.640 -0.000 0.000 0.240 33 D C 0.094 176.334 176.300 -0.100 0.000 1.229 33 D CA -0.331 53.572 54.000 -0.163 0.000 0.895 33 D CB 0.435 41.187 40.800 -0.080 0.000 1.046 33 D HN 0.273 nan 8.370 nan 0.000 0.498 34 Y N 2.113 122.429 120.300 0.026 0.000 2.470 34 Y HA 0.351 4.901 4.550 -0.000 0.000 0.302 34 Y C 1.049 176.957 175.900 0.014 0.000 1.194 34 Y CA -0.292 57.817 58.100 0.014 0.000 1.271 34 Y CB -0.100 38.362 38.460 0.005 0.000 1.092 34 Y HN 0.275 nan 8.280 nan 0.000 0.513 35 R N -0.086 120.456 120.500 0.069 0.000 2.517 35 R HA 0.097 4.437 4.340 -0.000 0.000 0.265 35 R C 0.514 176.840 176.300 0.043 0.000 0.921 35 R CA -0.005 56.158 56.100 0.105 0.000 1.054 35 R CB 0.097 30.443 30.300 0.076 0.000 1.340 35 R HN 0.326 nan 8.270 nan 0.000 0.551 36 N N 1.974 120.684 118.700 0.016 0.000 2.926 36 N HA -0.040 4.700 4.740 -0.000 0.000 0.284 36 N C 1.052 176.566 175.510 0.008 0.000 1.303 36 N CA -0.338 52.718 53.050 0.009 0.000 1.062 36 N CB 0.225 38.720 38.487 0.013 0.000 1.389 36 N HN -0.052 nan 8.380 nan 0.000 0.538 37 V N 0.914 120.841 119.914 0.021 0.000 2.280 37 V HA -0.401 3.719 4.120 -0.000 0.000 0.258 37 V C 2.389 178.475 176.094 -0.013 0.000 1.081 37 V CA 2.112 64.420 62.300 0.014 0.000 1.070 37 V CB -0.692 31.143 31.823 0.019 0.000 0.666 37 V HN 0.664 nan 8.190 nan 0.000 0.450 38 E N 0.146 120.333 120.200 -0.021 0.000 2.114 38 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 38 E C 2.265 178.817 176.600 -0.081 0.000 1.008 38 E CA 1.891 58.265 56.400 -0.043 0.000 0.810 38 E CB -0.938 28.741 29.700 -0.035 0.000 0.739 38 E HN 0.543 nan 8.360 nan 0.000 0.456 39 V N 1.130 120.989 119.914 -0.091 0.000 2.426 39 V HA -0.090 4.030 4.120 -0.000 0.000 0.242 39 V C 2.441 178.447 176.094 -0.147 0.000 1.036 39 V CA 0.648 62.841 62.300 -0.178 0.000 1.044 39 V CB -0.270 31.415 31.823 -0.230 0.000 0.688 39 V HN 0.154 nan 8.190 nan 0.000 0.462 40 L N 0.689 121.901 121.223 -0.019 0.000 1.990 40 L HA -0.271 4.069 4.340 -0.000 0.000 0.213 40 L C 2.667 179.575 176.870 0.062 0.000 1.072 40 L CA 2.556 57.460 54.840 0.107 0.000 0.755 40 L CB -1.167 40.940 42.059 0.080 0.000 0.889 40 L HN 0.376 nan 8.230 nan 0.000 0.432 41 K N 0.628 121.023 120.400 -0.009 0.000 2.259 41 K HA -0.250 4.070 4.320 -0.000 0.000 0.206 41 K C 2.047 178.597 176.600 -0.084 0.000 1.044 41 K CA 1.548 57.816 56.287 -0.032 0.000 0.931 41 K CB -0.096 32.380 32.500 -0.041 0.000 0.726 41 K HN 0.318 nan 8.250 nan 0.000 0.467 42 R N -0.523 119.862 120.500 -0.190 0.000 2.189 42 R HA -0.078 4.262 4.340 -0.000 0.000 0.223 42 R C 1.966 178.004 176.300 -0.436 0.000 1.092 42 R CA 1.008 56.893 56.100 -0.358 0.000 0.989 42 R CB -0.341 29.624 30.300 -0.558 0.000 0.876 42 R HN 0.315 nan 8.270 nan 0.000 0.457 43 F N 0.441 120.346 119.950 -0.075 0.000 2.754 43 F HA 0.176 4.703 4.527 0.000 0.000 0.297 43 F C 1.178 176.956 175.800 -0.037 0.000 1.122 43 F CA -0.160 57.809 58.000 -0.050 0.000 1.400 43 F CB 0.177 39.150 39.000 -0.045 0.000 1.117 43 F HN -0.190 nan 8.300 nan 0.000 0.587 44 L N 0.460 121.735 121.223 0.086 0.000 2.417 44 L HA 0.194 4.534 4.340 -0.000 0.000 0.268 44 L C 1.028 177.909 176.870 0.018 0.000 1.158 44 L CA -0.534 54.333 54.840 0.045 0.000 0.819 44 L CB 0.963 43.033 42.059 0.019 0.000 1.112 44 L HN 0.104 nan 8.230 nan 0.000 0.458 45 S N 0.956 116.668 115.700 0.020 0.000 2.552 45 S HA 0.139 4.609 4.470 -0.000 0.000 0.271 45 S C 0.397 174.999 174.600 0.004 0.000 1.168 45 S CA -0.674 57.532 58.200 0.011 0.000 1.026 45 S CB 0.388 63.599 63.200 0.017 0.000 1.120 45 S HN 0.551 nan 8.310 nan 0.000 0.514 46 E N 0.850 121.052 120.200 0.003 0.000 2.352 46 E HA 0.317 4.667 4.350 -0.000 0.000 0.197 46 E C -0.487 176.118 176.600 0.009 0.000 1.224 46 E CA 0.183 56.585 56.400 0.003 0.000 1.118 46 E CB -0.816 28.885 29.700 0.001 0.000 1.198 46 E HN 0.561 nan 8.360 nan 0.000 0.454 47 T N -1.978 112.584 114.554 0.014 0.000 2.770 47 T HA 0.359 4.709 4.350 -0.000 0.000 0.323 47 T C 0.513 175.227 174.700 0.024 0.000 1.683 47 T CA -0.636 61.477 62.100 0.022 0.000 1.024 47 T CB 1.290 70.172 68.868 0.024 0.000 1.557 47 T HN 0.033 nan 8.240 nan 0.000 0.494 48 G N 1.565 110.386 108.800 0.035 0.000 3.324 48 G HA2 0.206 4.166 3.960 -0.000 0.000 0.232 48 G HA3 0.206 4.166 3.960 -0.000 0.000 0.232 48 G C -0.018 174.890 174.900 0.014 0.000 1.213 48 G CA 0.291 45.406 45.100 0.026 0.000 1.637 48 G HN 0.412 nan 8.290 nan 0.000 0.572 49 K N 0.327 120.738 120.400 0.018 0.000 2.206 49 K HA 0.385 4.705 4.320 -0.000 0.000 0.264 49 K C -0.055 176.558 176.600 0.022 0.000 0.967 49 K CA -0.738 55.559 56.287 0.018 0.000 0.844 49 K CB 2.200 34.714 32.500 0.023 0.000 1.099 49 K HN 0.095 nan 8.250 nan 0.000 0.441 50 I N 4.521 125.101 120.570 0.017 0.000 2.517 50 I HA -0.004 4.166 4.170 -0.000 0.000 0.285 50 I C 0.351 176.495 176.117 0.045 0.000 1.106 50 I CA -0.216 61.103 61.300 0.032 0.000 1.402 50 I CB 0.156 38.159 38.000 0.006 0.000 1.399 50 I HN 0.349 nan 8.210 nan 0.000 0.535 51 L N 8.581 129.853 121.223 0.081 0.000 2.461 51 L HA 0.171 4.511 4.340 -0.000 0.000 0.272 51 L C -2.061 174.848 176.870 0.065 0.000 1.197 51 L CA -1.420 53.467 54.840 0.078 0.000 0.836 51 L CB -0.128 41.998 42.059 0.111 0.000 1.105 51 L HN 0.345 nan 8.230 nan 0.000 0.477 52 P HA 0.144 nan 4.420 nan 0.000 0.276 52 P C 0.077 177.405 177.300 0.047 0.000 1.230 52 P CA -0.366 62.756 63.100 0.037 0.000 0.776 52 P CB 0.646 32.364 31.700 0.029 0.000 0.888 53 R N 2.403 122.924 120.500 0.036 0.000 2.153 53 R HA -0.231 4.109 4.340 -0.000 0.000 0.252 53 R C 1.110 177.440 176.300 0.050 0.000 1.158 53 R CA 1.638 57.763 56.100 0.042 0.000 0.975 53 R CB -0.529 29.785 30.300 0.023 0.000 0.871 53 R HN 0.536 nan 8.270 nan 0.000 0.450 54 R N 0.660 121.183 120.500 0.038 0.000 2.845 54 R HA 0.078 4.418 4.340 -0.000 0.000 0.220 54 R C 1.063 177.387 176.300 0.041 0.000 1.528 54 R CA 0.488 56.609 56.100 0.035 0.000 1.374 54 R CB -0.023 30.292 30.300 0.025 0.000 1.104 54 R HN 0.059 nan 8.270 nan 0.000 0.510 55 R N -1.804 118.731 120.500 0.058 0.000 2.834 55 R HA 0.017 4.357 4.340 -0.000 0.000 0.129 55 R C 1.451 177.810 176.300 0.099 0.000 0.870 55 R CA 1.283 57.419 56.100 0.061 0.000 1.989 55 R CB -0.335 29.997 30.300 0.052 0.000 1.647 55 R HN 0.390 nan 8.270 nan 0.000 0.512 56 T N -1.302 113.342 114.554 0.150 0.000 3.014 56 T HA 0.057 4.407 4.350 -0.000 0.000 0.263 56 T C 1.269 176.119 174.700 0.250 0.000 1.078 56 T CA 1.634 63.908 62.100 0.290 0.000 1.135 56 T CB 0.056 69.108 68.868 0.306 0.000 0.895 56 T HN 0.453 nan 8.240 nan 0.000 0.480 57 G N 1.322 110.207 108.800 0.141 0.000 2.198 57 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.260 57 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.260 57 G C -0.086 174.877 174.900 0.105 0.000 1.025 57 G CA 0.543 45.709 45.100 0.111 0.000 0.769 57 G HN 0.658 nan 8.290 nan 0.000 0.507 58 L N 0.304 121.576 121.223 0.083 0.000 2.358 58 L HA 0.676 5.016 4.340 -0.000 0.000 0.268 58 L C 1.330 178.208 176.870 0.013 0.000 1.032 58 L CA -0.410 54.453 54.840 0.040 0.000 0.805 58 L CB 1.583 43.633 42.059 -0.015 0.000 1.253 58 L HN 0.386 nan 8.230 nan 0.000 0.452 59 S N -0.542 115.156 115.700 -0.003 0.000 2.645 59 S HA 0.241 4.711 4.470 -0.000 0.000 0.266 59 S C 1.105 175.695 174.600 -0.017 0.000 1.258 59 S CA -0.175 58.020 58.200 -0.008 0.000 0.990 59 S CB 1.345 64.537 63.200 -0.013 0.000 0.967 59 S HN 0.792 nan 8.310 nan 0.000 0.556 60 G N 0.674 109.466 108.800 -0.014 0.000 2.476 60 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 60 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 60 G C 1.279 176.165 174.900 -0.023 0.000 1.164 60 G CA 1.182 46.273 45.100 -0.016 0.000 0.768 60 G HN 0.783 nan 8.290 nan 0.000 0.560 61 K N 0.397 120.783 120.400 -0.024 0.000 2.001 61 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 61 K C 2.501 179.077 176.600 -0.040 0.000 1.048 61 K CA 1.495 57.764 56.287 -0.029 0.000 0.932 61 K CB -0.182 32.302 32.500 -0.027 0.000 0.715 61 K HN 0.459 nan 8.250 nan 0.000 0.437 62 E N 0.369 120.541 120.200 -0.047 0.000 2.005 62 E HA -0.305 4.045 4.350 -0.000 0.000 0.198 62 E C 2.155 178.705 176.600 -0.083 0.000 1.010 62 E CA 1.606 57.968 56.400 -0.065 0.000 0.825 62 E CB -0.236 29.426 29.700 -0.064 0.000 0.769 62 E HN 0.260 nan 8.360 nan 0.000 0.456 63 Q N 1.389 121.140 119.800 -0.082 0.000 2.197 63 Q HA -0.266 4.074 4.340 -0.000 0.000 0.211 63 Q C 2.016 177.967 176.000 -0.081 0.000 0.993 63 Q CA 2.057 57.802 55.803 -0.097 0.000 0.883 63 Q CB -0.209 28.495 28.738 -0.057 0.000 0.916 63 Q HN 0.157 nan 8.270 nan 0.000 0.418 64 R N -0.565 119.902 120.500 -0.055 0.000 2.073 64 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 64 R C 2.250 178.524 176.300 -0.044 0.000 1.134 64 R CA 1.717 57.792 56.100 -0.041 0.000 0.952 64 R CB -0.325 29.958 30.300 -0.029 0.000 0.850 64 R HN 0.443 nan 8.270 nan 0.000 0.433 65 I N 0.761 121.302 120.570 -0.048 0.000 2.179 65 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 65 I C 2.365 178.452 176.117 -0.050 0.000 1.088 65 I CA 0.718 61.995 61.300 -0.039 0.000 1.357 65 I CB -0.450 37.527 38.000 -0.038 0.000 1.051 65 I HN 0.216 nan 8.210 nan 0.000 0.409 66 L N 1.522 122.687 121.223 -0.097 0.000 1.951 66 L HA -0.304 4.036 4.340 -0.000 0.000 0.222 66 L C 2.705 179.521 176.870 -0.090 0.000 1.078 66 L CA 2.491 57.245 54.840 -0.144 0.000 0.778 66 L CB -0.911 40.963 42.059 -0.309 0.000 0.893 66 L HN 0.263 nan 8.230 nan 0.000 0.436 67 A N -0.765 122.003 122.820 -0.086 0.000 1.881 67 A HA -0.402 3.918 4.320 -0.000 0.000 0.219 67 A C 2.387 179.946 177.584 -0.041 0.000 1.215 67 A CA 2.766 54.769 52.037 -0.057 0.000 0.648 67 A CB -0.965 18.008 19.000 -0.046 0.000 0.832 67 A HN 0.528 nan 8.150 nan 0.000 0.455 68 K N -1.158 119.225 120.400 -0.028 0.000 2.063 68 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 68 K C 2.113 178.713 176.600 -0.000 0.000 1.048 68 K CA 2.274 58.553 56.287 -0.013 0.000 0.928 68 K CB -0.797 31.701 32.500 -0.003 0.000 0.713 68 K HN 0.475 nan 8.250 nan 0.000 0.442 69 T N 0.614 115.177 114.554 0.014 0.000 2.737 69 T HA -0.022 4.328 4.350 -0.000 0.000 0.265 69 T C 1.732 176.456 174.700 0.040 0.000 1.038 69 T CA 1.479 63.615 62.100 0.062 0.000 1.144 69 T CB -0.185 68.723 68.868 0.067 0.000 0.866 69 T HN 0.160 nan 8.240 nan 0.000 0.434 70 I N 0.705 121.272 120.570 -0.005 0.000 2.264 70 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 70 I C 2.470 178.531 176.117 -0.093 0.000 1.111 70 I CA 1.428 62.709 61.300 -0.032 0.000 1.382 70 I CB -0.275 37.699 38.000 -0.042 0.000 1.060 70 I HN 0.246 nan 8.210 nan 0.000 0.418 71 K N 0.463 120.804 120.400 -0.099 0.000 2.025 71 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 71 K C 2.237 178.758 176.600 -0.132 0.000 1.049 71 K CA 1.133 57.328 56.287 -0.153 0.000 0.933 71 K CB -0.180 32.264 32.500 -0.093 0.000 0.714 71 K HN 0.219 nan 8.250 nan 0.000 0.438 72 R N 0.574 121.026 120.500 -0.080 0.000 2.113 72 R HA -0.209 4.131 4.340 -0.000 0.000 0.244 72 R C 2.419 178.648 176.300 -0.118 0.000 1.142 72 R CA 1.639 57.669 56.100 -0.117 0.000 0.953 72 R CB -0.544 29.668 30.300 -0.147 0.000 0.860 72 R HN 0.237 nan 8.270 nan 0.000 0.438 73 A N 1.207 123.994 122.820 -0.054 0.000 1.865 73 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 73 A C 2.106 179.656 177.584 -0.056 0.000 1.191 73 A CA 1.543 53.570 52.037 -0.016 0.000 0.623 73 A CB -0.513 18.502 19.000 0.026 0.000 0.826 73 A HN 0.264 nan 8.150 nan 0.000 0.444 74 R N -0.555 119.838 120.500 -0.179 0.000 2.133 74 R HA -0.189 4.151 4.340 -0.000 0.000 0.245 74 R C 2.044 178.383 176.300 0.064 0.000 1.137 74 R CA 1.974 57.871 56.100 -0.337 0.000 0.947 74 R CB -0.701 28.892 30.300 -1.179 0.000 0.865 74 R HN 0.595 nan 8.270 nan 0.000 0.437 75 I N 0.954 121.578 120.570 0.090 0.000 2.248 75 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 75 I C 1.706 177.891 176.117 0.115 0.000 1.107 75 I CA 1.191 62.620 61.300 0.214 0.000 1.373 75 I CB -0.196 37.863 38.000 0.099 0.000 1.055 75 I HN 0.217 nan 8.210 nan 0.000 0.418 76 L N 0.983 122.232 121.223 0.042 0.000 2.682 76 L HA 0.109 4.449 4.340 -0.000 0.000 0.240 76 L C 1.540 178.446 176.870 0.060 0.000 1.178 76 L CA 0.247 55.104 54.840 0.027 0.000 0.970 76 L CB -0.815 41.240 42.059 -0.008 0.000 1.179 76 L HN 0.476 nan 8.230 nan 0.000 0.435 77 G N 0.140 109.004 108.800 0.107 0.000 2.219 77 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.271 77 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.271 77 G C 0.965 175.913 174.900 0.079 0.000 0.991 77 G CA 0.868 46.033 45.100 0.109 0.000 0.685 77 G HN 0.457 nan 8.290 nan 0.000 0.531 78 L N -1.412 119.848 121.223 0.062 0.000 2.131 78 L HA 0.340 4.680 4.340 -0.000 0.000 0.206 78 L C 1.446 178.337 176.870 0.035 0.000 1.087 78 L CA 0.731 55.600 54.840 0.048 0.000 0.767 78 L CB -0.054 42.038 42.059 0.055 0.000 0.917 78 L HN 0.212 nan 8.230 nan 0.000 0.441 79 L N 0.164 121.397 121.223 0.016 0.000 2.362 79 L HA 0.434 4.774 4.340 -0.000 0.000 0.271 79 L C -2.248 174.620 176.870 -0.004 0.000 1.002 79 L CA -2.046 52.788 54.840 -0.011 0.000 0.818 79 L CB 2.111 44.138 42.059 -0.054 0.000 1.298 79 L HN -0.224 nan 8.230 nan 0.000 0.420 80 P HA 0.048 nan 4.420 nan 0.000 0.271 80 P C -0.170 177.177 177.300 0.079 0.000 1.244 80 P CA 0.019 63.189 63.100 0.116 0.000 0.793 80 P CB 0.821 32.569 31.700 0.080 0.000 0.984 81 F N -1.252 118.704 119.950 0.009 0.000 2.717 81 F HA 0.233 4.760 4.527 -0.000 0.000 0.297 81 F C 1.349 177.154 175.800 0.009 0.000 1.113 81 F CA 0.592 58.597 58.000 0.008 0.000 1.319 81 F CB 0.482 39.485 39.000 0.005 0.000 1.097 81 F HN 0.290 nan 8.300 nan 0.000 0.595 82 T N -0.136 114.534 114.554 0.194 0.000 3.128 82 T HA 0.281 4.631 4.350 -0.000 0.000 0.363 82 T C -1.517 173.229 174.700 0.076 0.000 1.610 82 T CA -0.715 61.450 62.100 0.109 0.000 1.126 82 T CB 1.099 70.027 68.868 0.100 0.000 1.416 82 T HN -0.152 nan 8.240 nan 0.000 0.480 83 E N 2.386 122.616 120.200 0.050 0.000 2.281 83 E HA 0.526 4.876 4.350 -0.000 0.000 0.262 83 E C -0.436 176.180 176.600 0.027 0.000 0.933 83 E CA -0.929 55.493 56.400 0.036 0.000 0.809 83 E CB 1.829 31.545 29.700 0.027 0.000 1.242 83 E HN 0.547 nan 8.360 nan 0.000 0.418 84 K N 0.514 120.926 120.400 0.021 0.000 2.090 84 K HA 0.353 4.673 4.320 -0.000 0.000 0.250 84 K C -0.380 176.227 176.600 0.013 0.000 1.004 84 K CA -0.824 55.472 56.287 0.016 0.000 0.919 84 K CB 0.698 33.206 32.500 0.012 0.000 1.045 84 K HN 0.103 nan 8.250 nan 0.000 0.471 85 L N 2.537 123.766 121.223 0.011 0.000 2.276 85 L HA 0.253 4.593 4.340 -0.000 0.000 0.286 85 L C -1.034 175.840 176.870 0.006 0.000 1.024 85 L CA -0.489 54.356 54.840 0.008 0.000 0.826 85 L CB 1.355 43.419 42.059 0.009 0.000 1.211 85 L HN 0.251 nan 8.230 nan 0.000 0.422 86 V N 6.936 126.852 119.914 0.004 0.000 2.607 86 V HA 0.690 4.810 4.120 -0.000 0.000 0.289 86 V C 0.683 176.778 176.094 0.002 0.000 1.053 86 V CA -0.389 61.913 62.300 0.003 0.000 0.996 86 V CB 1.171 32.995 31.823 0.002 0.000 0.995 86 V HN 0.951 nan 8.190 nan 0.000 0.476 87 R N 1.350 121.851 120.500 0.002 0.000 1.691 87 R HA -0.122 4.218 4.340 -0.000 0.000 0.026 87 R C 0.646 176.947 176.300 0.002 0.000 0.950 87 R CA 0.745 56.846 56.100 0.001 0.000 1.895 87 R CB -1.370 28.931 30.300 0.001 0.000 0.296 87 R HN 0.860 nan 8.270 nan 0.000 0.721 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.289 56.287 0.003 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543