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 1nys_1_D DATA FIRST_RESID 10 DATA SEQUENCE IcCKKQFFVS FKDIXWNDWI IAPSGYHANY cXGEcPSXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXLKS CcVPTKLRPM SMLYYDDGQN IIKKDIQNMI DATA SEQUENCE VEEcGcS 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.123 176.117 0.010 0.000 1.063 10 I CA 0.000 61.305 61.300 0.008 0.000 1.566 10 I CB 0.000 38.003 38.000 0.005 0.000 1.214 11 c N 4.122 122.729 118.600 0.012 0.000 2.211 11 c HA 0.480 5.050 4.570 0.000 0.000 0.393 11 c C 1.006 175.103 174.090 0.012 0.000 1.531 11 c CA 1.022 57.360 56.329 0.015 0.000 1.465 11 c CB -1.688 40.830 42.510 0.014 0.000 2.534 11 c HN 2.387 nan 8.230 nan 0.000 0.592 12 C N 6.862 126.171 119.300 0.014 0.000 2.686 12 C HA 0.677 5.137 4.460 0.000 0.000 0.318 12 C C -0.169 174.814 174.990 -0.013 0.000 1.160 12 C CA -0.797 58.221 59.018 -0.000 0.000 1.396 12 C CB 0.982 28.720 27.740 -0.003 0.000 1.924 12 C HN 0.906 nan 8.230 nan 0.000 0.471 13 K N 2.761 123.143 120.400 -0.029 0.000 2.262 13 K HA 0.557 4.877 4.320 0.000 0.000 0.288 13 K C 0.372 176.903 176.600 -0.115 0.000 1.090 13 K CA 0.258 56.512 56.287 -0.055 0.000 0.918 13 K CB 0.359 32.838 32.500 -0.035 0.000 1.139 13 K HN 0.918 nan 8.250 nan 0.000 0.462 14 K N 2.288 122.550 120.400 -0.229 0.000 2.144 14 K HA 0.304 4.624 4.320 0.000 0.000 0.270 14 K C 0.075 176.459 176.600 -0.361 0.000 1.005 14 K CA -0.135 55.943 56.287 -0.348 0.000 0.932 14 K CB 0.838 32.960 32.500 -0.630 0.000 1.021 14 K HN 0.776 nan 8.250 nan 0.000 0.462 15 Q N 1.582 121.246 119.800 -0.226 0.000 2.456 15 Q HA 0.579 4.919 4.340 0.000 0.000 0.234 15 Q C -0.814 175.137 176.000 -0.083 0.000 1.061 15 Q CA -0.676 55.044 55.803 -0.138 0.000 0.896 15 Q CB -0.062 28.625 28.738 -0.084 0.000 1.233 15 Q HN 0.841 nan 8.270 nan 0.000 0.506 16 F N 2.990 122.808 119.950 -0.219 0.000 2.415 16 F HA 0.738 5.265 4.527 0.000 0.000 0.348 16 F C -0.819 174.927 175.800 -0.089 0.000 1.119 16 F CA -2.114 55.831 58.000 -0.091 0.000 1.069 16 F CB 0.907 39.943 39.000 0.058 0.000 1.124 16 F HN 0.507 nan 8.300 nan 0.000 0.472 17 F N 6.853 126.190 119.950 -1.021 0.000 2.458 17 F HA 0.763 5.290 4.527 0.000 0.000 0.330 17 F C -0.763 174.272 175.800 -1.275 0.000 1.082 17 F CA -0.482 56.974 58.000 -0.907 0.000 0.995 17 F CB 1.023 39.706 39.000 -0.530 0.000 1.170 17 F HN 0.573 nan 8.300 nan 0.000 0.478 18 V N 2.041 120.840 119.914 -1.858 0.000 3.155 18 V HA 0.917 5.037 4.120 0.000 0.000 0.313 18 V C -0.430 174.999 176.094 -1.108 0.000 1.162 18 V CA -0.313 61.284 62.300 -1.171 0.000 1.048 18 V CB 1.429 32.823 31.823 -0.715 0.000 1.092 18 V HN 1.129 nan 8.190 nan 0.000 0.447 19 S N -0.845 114.515 115.700 -0.566 0.000 2.715 19 S HA 0.827 5.297 4.470 0.000 0.000 0.307 19 S C -0.062 174.326 174.600 -0.354 0.000 1.119 19 S CA -0.396 57.580 58.200 -0.373 0.000 0.937 19 S CB 1.170 64.319 63.200 -0.086 0.000 1.150 19 S HN 0.665 nan 8.310 nan 0.000 0.521 20 F N 0.554 120.527 119.950 0.038 0.000 2.653 20 F HA 0.244 4.771 4.527 0.000 0.000 0.288 20 F C 2.689 178.579 175.800 0.150 0.000 1.121 20 F CA 1.030 59.081 58.000 0.086 0.000 1.384 20 F CB -0.194 38.903 39.000 0.162 0.000 1.115 20 F HN 0.651 nan 8.300 nan 0.000 0.599 21 K N -0.207 120.378 120.400 0.308 0.000 2.243 21 K HA -0.000 4.320 4.320 0.000 0.000 0.201 21 K C 1.540 178.251 176.600 0.185 0.000 1.051 21 K CA 1.532 57.967 56.287 0.248 0.000 0.970 21 K CB -0.976 31.638 32.500 0.190 0.000 0.755 21 K HN 0.083 nan 8.250 nan 0.000 0.465 22 D N 0.136 120.614 120.400 0.130 0.000 2.178 22 D HA 0.040 4.680 4.640 0.000 0.000 0.201 22 D C 0.797 177.140 176.300 0.072 0.000 0.980 22 D CA 0.713 54.758 54.000 0.076 0.000 0.842 22 D CB 0.031 40.845 40.800 0.022 0.000 0.948 22 D HN 0.595 nan 8.370 nan 0.000 0.472 26 N N 0.789 119.750 118.700 0.435 0.000 2.247 26 N HA -0.194 4.546 4.740 0.000 0.000 0.189 26 N C 0.856 176.505 175.510 0.231 0.000 1.009 26 N CA 2.215 55.451 53.050 0.310 0.000 0.872 26 N CB -0.481 38.161 38.487 0.260 0.000 0.980 26 N HN 0.171 nan 8.380 nan 0.000 0.436 27 D N -1.191 119.336 120.400 0.210 0.000 2.327 27 D HA 0.035 4.676 4.640 0.000 0.000 0.205 27 D C 1.233 177.580 176.300 0.078 0.000 0.989 27 D CA 0.103 54.155 54.000 0.086 0.000 0.873 27 D CB -0.051 40.731 40.800 -0.030 0.000 0.955 27 D HN 0.319 nan 8.370 nan 0.000 0.515 28 W N 0.992 122.328 121.300 0.060 0.000 2.463 28 W HA 0.068 4.728 4.660 0.000 0.000 0.316 28 W C 0.920 177.554 176.519 0.192 0.000 1.170 28 W CA 0.118 57.506 57.345 0.073 0.000 1.355 28 W CB 0.087 29.471 29.460 -0.126 0.000 1.159 28 W HN -0.216 nan 8.180 nan 0.000 0.487 29 I N 2.201 122.958 120.570 0.311 0.000 2.416 29 I HA -0.062 4.108 4.170 0.000 0.000 0.288 29 I C 1.129 177.303 176.117 0.095 0.000 1.051 29 I CA -0.237 61.123 61.300 0.099 0.000 1.375 29 I CB 0.511 38.271 38.000 -0.399 0.000 1.407 29 I HN 0.048 nan 8.210 nan 0.000 0.516 30 I N 4.658 125.268 120.570 0.067 0.000 2.277 30 I HA 0.048 4.218 4.170 0.000 0.000 0.243 30 I C 1.064 177.221 176.117 0.066 0.000 1.094 30 I CA 0.903 62.230 61.300 0.046 0.000 1.393 30 I CB -0.424 37.531 38.000 -0.075 0.000 1.078 30 I HN 0.643 nan 8.210 nan 0.000 0.417 31 A N 0.978 123.833 122.820 0.058 0.000 2.604 31 A HA 0.663 4.983 4.320 0.000 0.000 0.295 31 A C -2.617 175.052 177.584 0.142 0.000 1.067 31 A CA -0.889 51.215 52.037 0.112 0.000 0.683 31 A CB 1.362 20.411 19.000 0.082 0.000 1.281 31 A HN -0.127 nan 8.150 nan 0.000 0.407 32 P HA 0.220 nan 4.420 nan 0.000 0.307 32 P C 0.949 178.513 177.300 0.441 0.000 1.306 32 P CA 0.552 63.830 63.100 0.296 0.000 0.742 32 P CB 0.741 32.618 31.700 0.296 0.000 1.349 33 S N -2.214 113.722 115.700 0.393 0.000 2.425 33 S HA 0.279 4.749 4.470 0.000 0.000 0.225 33 S C 1.009 175.859 174.600 0.417 0.000 1.024 33 S CA 0.733 59.191 58.200 0.429 0.000 0.951 33 S CB -0.861 62.501 63.200 0.270 0.000 0.796 33 S HN 0.805 nan 8.310 nan 0.000 0.498 34 G N -0.157 108.798 108.800 0.259 0.000 2.550 34 G HA2 0.539 4.499 3.960 0.000 0.000 0.293 34 G HA3 0.539 4.499 3.960 0.000 0.000 0.293 34 G C -1.934 173.002 174.900 0.060 0.000 1.402 34 G CA -0.544 44.431 45.100 -0.209 0.000 0.784 34 G HN 0.636 nan 8.290 nan 0.000 0.482 35 Y N -2.792 117.145 120.300 -0.606 0.000 2.534 35 Y HA 0.738 5.288 4.550 0.000 0.000 0.345 35 Y C -0.082 175.669 175.900 -0.248 0.000 1.031 35 Y CA -1.259 56.735 58.100 -0.175 0.000 1.022 35 Y CB 0.222 38.615 38.460 -0.110 0.000 1.292 35 Y HN 1.159 nan 8.280 nan 0.000 0.459 36 H N 1.047 120.197 119.070 0.135 0.000 3.160 36 H HA 0.623 5.180 4.556 0.000 0.000 0.257 36 H C 0.412 175.628 175.328 -0.186 0.000 1.140 36 H CA 0.047 56.132 56.048 0.062 0.000 1.492 36 H CB 0.569 30.411 29.762 0.134 0.000 1.529 36 H HN 1.129 nan 8.280 nan 0.000 0.490 37 A N 2.615 125.114 122.820 -0.534 0.000 1.871 37 A HA 0.157 4.477 4.320 0.000 0.000 0.211 37 A C 1.024 178.601 177.584 -0.012 0.000 1.207 37 A CA 0.746 52.571 52.037 -0.353 0.000 0.620 37 A CB -0.005 18.643 19.000 -0.585 0.000 0.860 37 A HN 0.974 nan 8.150 nan 0.000 0.450 38 N N -2.265 116.447 118.700 0.020 0.000 5.071 38 N HA -0.146 4.594 4.740 0.000 0.000 0.359 38 N C -0.745 174.836 175.510 0.119 0.000 1.477 38 N CA 1.484 54.545 53.050 0.017 0.000 2.762 38 N CB -0.967 37.510 38.487 -0.017 0.000 0.485 38 N HN 0.917 nan 8.380 nan 0.000 0.771 39 Y N -3.034 117.294 120.300 0.046 0.000 2.625 39 Y HA 0.804 5.354 4.550 0.000 0.000 0.338 39 Y C -0.435 175.465 175.900 -0.000 0.000 1.123 39 Y CA -1.153 56.949 58.100 0.003 0.000 1.046 39 Y CB 0.496 38.925 38.460 -0.053 0.000 1.299 39 Y HN 0.738 nan 8.280 nan 0.000 0.464 43 E N -1.256 118.952 120.200 0.014 0.000 2.133 43 E HA 0.611 4.961 4.350 0.000 0.000 0.274 43 E C -0.644 175.960 176.600 0.007 0.000 0.930 43 E CA -0.658 55.747 56.400 0.009 0.000 0.770 43 E CB 1.419 31.123 29.700 0.007 0.000 1.104 43 E HN 0.990 nan 8.360 nan 0.000 0.403 44 c N 5.120 123.724 118.600 0.006 0.000 2.408 44 c HA 0.808 5.378 4.570 0.000 0.000 0.321 44 c C -1.857 172.234 174.090 0.003 0.000 1.245 44 c CA -1.127 55.205 56.329 0.005 0.000 1.523 44 c CB 1.444 43.957 42.510 0.005 0.000 2.178 44 c HN 0.898 nan 8.230 nan 0.000 0.488 45 P HA 0.296 nan 4.420 nan 0.000 0.278 45 P C -0.035 177.266 177.300 0.001 0.000 1.258 45 P CA -0.014 63.086 63.100 0.001 0.000 0.811 45 P CB 0.688 32.389 31.700 0.002 0.000 1.063 78 K N 1.010 121.410 120.400 -0.001 0.000 2.426 78 K HA 1.172 5.492 4.320 0.000 0.000 0.251 78 K C 0.020 176.620 176.600 -0.000 0.000 0.941 78 K CA -0.015 56.271 56.287 -0.001 0.000 0.808 78 K CB 1.732 34.231 32.500 -0.002 0.000 1.265 78 K HN 2.773 nan 8.250 nan 0.000 0.432 79 S N 0.269 115.969 115.700 -0.000 0.000 2.557 79 S HA 0.693 5.163 4.470 0.000 0.000 0.291 79 S C -0.430 174.170 174.600 0.001 0.000 1.116 79 S CA -0.620 57.581 58.200 0.001 0.000 0.992 79 S CB 0.597 63.798 63.200 0.002 0.000 1.028 79 S HN 0.919 nan 8.310 nan 0.000 0.484 80 C N 1.438 120.740 119.300 0.002 0.000 2.634 80 C HA 0.662 5.123 4.460 0.000 0.000 0.313 80 C C 0.650 175.644 174.990 0.007 0.000 1.198 80 C CA -1.029 57.990 59.018 0.002 0.000 1.605 80 C CB 0.947 28.687 27.740 -0.001 0.000 2.196 80 C HN 0.938 nan 8.230 nan 0.000 0.486 81 c N 4.862 123.469 118.600 0.011 0.000 2.459 81 c HA 0.565 5.135 4.570 0.000 0.000 0.358 81 c C 0.417 174.521 174.090 0.022 0.000 1.162 81 c CA 0.017 56.357 56.329 0.018 0.000 1.559 81 c CB -2.462 40.063 42.510 0.026 0.000 2.132 81 c HN 0.740 nan 8.230 nan 0.000 0.536 82 V N 4.597 124.523 119.914 0.020 0.000 3.019 82 V HA 0.793 4.913 4.120 0.000 0.000 0.317 82 V C -2.477 173.632 176.094 0.026 0.000 1.094 82 V CA -2.365 59.947 62.300 0.021 0.000 1.000 82 V CB 1.667 33.498 31.823 0.014 0.000 1.060 82 V HN 0.635 nan 8.190 nan 0.000 0.443 83 P HA 0.349 nan 4.420 nan 0.000 0.276 83 P C 0.201 177.516 177.300 0.024 0.000 1.235 83 P CA 0.557 63.676 63.100 0.031 0.000 0.772 83 P CB 1.293 33.016 31.700 0.039 0.000 0.871 84 T N 0.231 114.798 114.554 0.021 0.000 2.990 84 T HA 0.339 4.689 4.350 0.000 0.000 0.249 84 T C 0.848 175.559 174.700 0.018 0.000 1.039 84 T CA 0.827 62.937 62.100 0.017 0.000 1.036 84 T CB 0.117 68.993 68.868 0.014 0.000 0.994 84 T HN 0.558 nan 8.240 nan 0.000 0.489 85 K N 0.889 121.302 120.400 0.021 0.000 2.482 85 K HA 0.838 5.158 4.320 0.000 0.000 0.251 85 K C -1.442 175.175 176.600 0.029 0.000 0.936 85 K CA -0.683 55.618 56.287 0.022 0.000 0.791 85 K CB 1.082 33.593 32.500 0.019 0.000 1.213 85 K HN 0.315 nan 8.250 nan 0.000 0.428 86 L N 0.879 122.120 121.223 0.030 0.000 2.371 86 L HA 0.963 5.303 4.340 0.000 0.000 0.262 86 L C 0.440 177.332 176.870 0.037 0.000 1.006 86 L CA -1.448 53.414 54.840 0.037 0.000 0.818 86 L CB 2.276 44.356 42.059 0.035 0.000 1.354 86 L HN 0.983 nan 8.230 nan 0.000 0.415 87 R N 2.057 122.584 120.500 0.046 0.000 2.803 87 R HA 0.879 5.219 4.340 0.000 0.000 0.276 87 R C -2.986 173.340 176.300 0.043 0.000 0.978 87 R CA -1.691 54.436 56.100 0.044 0.000 0.939 87 R CB 1.031 31.361 30.300 0.051 0.000 1.179 87 R HN 0.439 nan 8.270 nan 0.000 0.472 88 P HA 0.528 nan 4.420 nan 0.000 0.280 88 P C -0.872 176.449 177.300 0.035 0.000 1.272 88 P CA -0.582 62.535 63.100 0.028 0.000 0.819 88 P CB 1.423 33.139 31.700 0.026 0.000 1.122 89 M N 0.192 119.807 119.600 0.025 0.000 2.433 89 M HA 0.322 4.802 4.480 0.000 0.000 0.290 89 M C -1.103 175.225 176.300 0.046 0.000 1.173 89 M CA -0.454 54.868 55.300 0.038 0.000 0.905 89 M CB 2.288 34.896 32.600 0.013 0.000 1.692 89 M HN 0.181 nan 8.290 nan 0.000 0.462 90 S N 4.336 120.073 115.700 0.062 0.000 2.601 90 S HA 0.684 5.154 4.470 0.000 0.000 0.271 90 S C -0.571 174.085 174.600 0.092 0.000 1.305 90 S CA -0.432 57.808 58.200 0.066 0.000 1.022 90 S CB 0.946 64.177 63.200 0.050 0.000 0.940 90 S HN 0.705 nan 8.310 nan 0.000 0.525 91 M N 2.391 122.059 119.600 0.113 0.000 2.378 91 M HA 0.375 4.855 4.480 0.000 0.000 0.289 91 M C -1.856 174.488 176.300 0.073 0.000 1.136 91 M CA -0.651 54.751 55.300 0.170 0.000 0.917 91 M CB 2.137 34.925 32.600 0.314 0.000 1.669 91 M HN 0.429 nan 8.290 nan 0.000 0.461 92 L N 5.634 126.867 121.223 0.016 0.000 2.324 92 L HA 0.575 4.915 4.340 0.000 0.000 0.274 92 L C -1.381 175.399 176.870 -0.150 0.000 1.012 92 L CA -0.100 54.636 54.840 -0.174 0.000 0.859 92 L CB 0.324 42.310 42.059 -0.122 0.000 1.224 92 L HN 0.609 nan 8.230 nan 0.000 0.429 93 Y N 2.153 122.367 120.300 -0.144 0.000 2.876 93 Y HA 0.678 5.228 4.550 0.000 0.000 0.317 93 Y C -1.421 174.327 175.900 -0.253 0.000 1.369 93 Y CA -1.679 56.338 58.100 -0.139 0.000 1.101 93 Y CB 0.547 39.017 38.460 0.016 0.000 1.346 93 Y HN 0.260 nan 8.280 nan 0.000 0.505 94 Y N 1.010 121.547 120.300 0.394 0.000 2.352 94 Y HA 0.240 4.790 4.550 0.000 0.000 0.326 94 Y C 1.115 177.256 175.900 0.402 0.000 1.166 94 Y CA -0.278 57.957 58.100 0.225 0.000 1.182 94 Y CB 1.119 39.600 38.460 0.035 0.000 1.216 94 Y HN 0.763 nan 8.280 nan 0.000 0.474 95 D N 0.509 121.127 120.400 0.364 0.000 2.092 95 D HA -0.093 4.547 4.640 0.000 0.000 0.203 95 D C -0.394 176.075 176.300 0.282 0.000 0.978 95 D CA 1.627 55.809 54.000 0.303 0.000 0.861 95 D CB 0.263 41.162 40.800 0.164 0.000 1.005 95 D HN 0.621 nan 8.370 nan 0.000 0.450 96 D N -2.044 118.461 120.400 0.175 0.000 2.369 96 D HA 0.367 5.008 4.640 0.000 0.000 0.185 96 D C -1.001 175.312 176.300 0.023 0.000 1.253 96 D CA 0.631 54.692 54.000 0.101 0.000 1.107 96 D CB 0.170 41.038 40.800 0.114 0.000 1.588 96 D HN 0.365 nan 8.370 nan 0.000 0.561 97 G N 2.137 110.902 108.800 -0.058 0.000 2.963 97 G HA2 0.345 4.305 3.960 0.000 0.000 0.262 97 G HA3 0.345 4.305 3.960 0.000 0.000 0.262 97 G C 0.733 175.613 174.900 -0.033 0.000 1.043 97 G CA 0.833 45.890 45.100 -0.072 0.000 1.223 97 G HN 1.408 nan 8.290 nan 0.000 0.574 98 Q N -1.440 118.315 119.800 -0.075 0.000 2.426 98 Q HA -0.344 3.996 4.340 0.000 0.000 0.254 98 Q C 0.660 176.771 176.000 0.185 0.000 1.017 98 Q CA 2.620 58.442 55.803 0.032 0.000 1.083 98 Q CB -2.054 26.670 28.738 -0.024 0.000 1.552 98 Q HN 2.106 nan 8.270 nan 0.000 0.532 99 N N 0.595 119.414 118.700 0.198 0.000 2.485 99 N HA 0.488 5.228 4.740 0.000 0.000 0.243 99 N C -0.224 175.328 175.510 0.071 0.000 0.987 99 N CA -0.688 52.431 53.050 0.115 0.000 0.940 99 N CB 0.526 39.057 38.487 0.073 0.000 1.122 99 N HN 0.515 nan 8.380 nan 0.000 0.509 100 I N 4.213 124.746 120.570 -0.061 0.000 2.588 100 I HA 0.187 4.357 4.170 0.000 0.000 0.283 100 I C 0.604 176.555 176.117 -0.276 0.000 1.119 100 I CA 0.166 61.288 61.300 -0.297 0.000 1.419 100 I CB 0.139 37.963 38.000 -0.293 0.000 1.394 100 I HN 0.431 nan 8.210 nan 0.000 0.562 101 I N 5.758 126.045 120.570 -0.471 0.000 3.074 101 I HA 0.433 4.603 4.170 0.000 0.000 0.310 101 I C -0.299 175.432 176.117 -0.643 0.000 1.153 101 I CA -0.975 60.031 61.300 -0.489 0.000 0.993 101 I CB 2.778 40.507 38.000 -0.451 0.000 1.237 101 I HN 0.340 nan 8.210 nan 0.000 0.443 102 K N 3.483 123.651 120.400 -0.387 0.000 2.615 102 K HA 0.704 5.024 4.320 0.000 0.000 0.249 102 K C -1.530 175.009 176.600 -0.102 0.000 0.977 102 K CA -0.367 55.766 56.287 -0.255 0.000 0.833 102 K CB 1.712 34.116 32.500 -0.161 0.000 1.208 102 K HN 0.770 nan 8.250 nan 0.000 0.443 103 K N 2.160 122.562 120.400 0.003 0.000 2.508 103 K HA 0.493 4.813 4.320 0.000 0.000 0.260 103 K C -1.205 175.446 176.600 0.085 0.000 0.949 103 K CA -0.711 55.617 56.287 0.068 0.000 0.834 103 K CB 0.790 33.369 32.500 0.132 0.000 1.365 103 K HN 0.525 nan 8.250 nan 0.000 0.437 104 D N 2.891 123.326 120.400 0.058 0.000 2.411 104 D HA 0.245 4.885 4.640 0.000 0.000 0.225 104 D C 0.104 176.433 176.300 0.048 0.000 1.156 104 D CA -0.306 53.724 54.000 0.050 0.000 0.874 104 D CB 0.421 41.242 40.800 0.034 0.000 1.034 104 D HN 0.446 nan 8.370 nan 0.000 0.502 105 I N 1.797 122.397 120.570 0.049 0.000 2.556 105 I HA 0.044 4.214 4.170 0.000 0.000 0.284 105 I C 0.968 177.092 176.117 0.011 0.000 1.114 105 I CA -0.183 61.132 61.300 0.025 0.000 1.418 105 I CB 0.211 38.212 38.000 0.001 0.000 1.394 105 I HN 0.184 nan 8.210 nan 0.000 0.552 106 Q N 4.741 124.547 119.800 0.010 0.000 2.249 106 Q HA 0.305 4.645 4.340 0.000 0.000 0.226 106 Q C 0.282 176.285 176.000 0.006 0.000 0.983 106 Q CA -0.126 55.684 55.803 0.011 0.000 0.930 106 Q CB 0.596 29.342 28.738 0.013 0.000 1.193 106 Q HN 0.550 nan 8.270 nan 0.000 0.508 107 N N 1.007 119.716 118.700 0.015 0.000 2.701 107 N HA -0.263 4.477 4.740 0.000 0.000 0.250 107 N C -0.012 175.510 175.510 0.020 0.000 1.046 107 N CA 0.822 53.884 53.050 0.020 0.000 0.733 107 N CB -0.642 37.855 38.487 0.016 0.000 0.973 107 N HN 0.622 nan 8.380 nan 0.000 0.541 108 M N -0.313 119.293 119.600 0.010 0.000 2.465 108 M HA 0.232 4.712 4.480 0.000 0.000 0.249 108 M C 0.462 176.819 176.300 0.096 0.000 1.130 108 M CA 0.455 55.747 55.300 -0.013 0.000 1.067 108 M CB 0.494 33.013 32.600 -0.134 0.000 1.394 108 M HN 0.116 nan 8.290 nan 0.000 0.483 109 I N 0.264 120.906 120.570 0.120 0.000 2.509 109 I HA 0.277 4.447 4.170 0.000 0.000 0.293 109 I C -0.579 175.610 176.117 0.119 0.000 1.020 109 I CA -0.904 60.508 61.300 0.187 0.000 1.088 109 I CB 2.581 40.684 38.000 0.171 0.000 1.267 109 I HN -0.353 nan 8.210 nan 0.000 0.430 110 V N 5.362 125.343 119.914 0.113 0.000 2.385 110 V HA 0.260 4.380 4.120 0.000 0.000 0.269 110 V C 0.955 177.080 176.094 0.053 0.000 1.043 110 V CA 0.323 62.668 62.300 0.075 0.000 0.906 110 V CB 0.812 32.680 31.823 0.075 0.000 0.995 110 V HN 1.038 nan 8.190 nan 0.000 0.467 111 E N 4.377 124.602 120.200 0.043 0.000 2.065 111 E HA 0.064 4.414 4.350 0.000 0.000 0.191 111 E C 0.772 177.384 176.600 0.019 0.000 0.960 111 E CA 0.830 57.248 56.400 0.030 0.000 0.824 111 E CB 0.189 29.906 29.700 0.030 0.000 0.793 111 E HN 0.877 nan 8.360 nan 0.000 0.459 112 E N -0.615 119.596 120.200 0.019 0.000 2.278 112 E HA 0.478 4.828 4.350 0.000 0.000 0.272 112 E C -0.994 175.616 176.600 0.016 0.000 0.890 112 E CA -0.851 55.557 56.400 0.014 0.000 0.770 112 E CB 1.384 31.091 29.700 0.011 0.000 1.212 112 E HN 0.312 nan 8.360 nan 0.000 0.415 113 c N 2.678 121.287 118.600 0.015 0.000 2.480 113 c HA 0.966 5.536 4.570 0.000 0.000 0.358 113 c C 0.979 175.077 174.090 0.015 0.000 1.309 113 c CA 0.441 56.782 56.329 0.019 0.000 2.465 113 c CB 0.531 43.055 42.510 0.023 0.000 2.379 113 c HN 0.961 nan 8.230 nan 0.000 0.642 114 G N -1.022 107.787 108.800 0.016 0.000 2.554 114 G HA2 0.527 4.487 3.960 0.000 0.000 0.306 114 G HA3 0.527 4.487 3.960 0.000 0.000 0.306 114 G C -1.725 173.182 174.900 0.012 0.000 1.320 114 G CA -0.303 44.804 45.100 0.012 0.000 0.800 114 G HN 0.801 nan 8.290 nan 0.000 0.481 115 c N 0.638 119.243 118.600 0.009 0.000 2.365 115 c HA 0.739 5.309 4.570 0.000 0.000 0.351 115 c C 1.284 175.378 174.090 0.007 0.000 1.240 115 c CA -0.398 55.936 56.329 0.008 0.000 2.062 115 c CB 0.647 43.161 42.510 0.006 0.000 2.387 115 c HN 0.791 nan 8.230 nan 0.000 0.537 116 S N 0.000 115.704 115.700 0.006 0.000 2.498 116 S HA 0.000 4.470 4.470 0.000 0.000 0.327 116 S CA 0.000 58.203 58.200 0.005 0.000 1.107 116 S CB 0.000 63.202 63.200 0.004 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517