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 1h64_1_T DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 3 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.595 176.600 -0.008 0.000 0.000 3 E CA 0.000 56.397 56.400 -0.004 0.000 0.000 3 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 4 R N 1.831 122.326 120.500 -0.009 0.000 2.679 4 R HA 0.160 4.501 4.340 0.001 0.000 0.269 4 R C -1.593 174.696 176.300 -0.019 0.000 1.076 4 R CA -1.499 54.594 56.100 -0.012 0.000 1.160 4 R CB 0.316 30.609 30.300 -0.011 0.000 1.054 4 R HN 0.148 nan 8.270 nan 0.000 0.507 5 P HA -0.227 nan 4.420 nan 0.000 0.216 5 P C 1.064 178.331 177.300 -0.054 0.000 1.157 5 P CA 1.147 64.228 63.100 -0.030 0.000 0.880 5 P CB 0.150 31.838 31.700 -0.020 0.000 0.791 6 L N -0.847 120.348 121.223 -0.047 0.000 2.217 6 L HA -0.106 4.234 4.340 0.001 0.000 0.211 6 L C 1.552 178.382 176.870 -0.066 0.000 1.107 6 L CA 1.892 56.688 54.840 -0.073 0.000 0.783 6 L CB -1.225 40.827 42.059 -0.012 0.000 0.919 6 L HN -0.117 nan 8.230 nan 0.000 0.442 7 D N -1.082 119.301 120.400 -0.029 0.000 2.097 7 D HA -0.135 4.506 4.640 0.001 0.000 0.197 7 D C 2.332 178.632 176.300 0.001 0.000 0.984 7 D CA 1.490 55.492 54.000 0.004 0.000 0.826 7 D CB -0.202 40.598 40.800 0.001 0.000 0.973 7 D HN 0.179 nan 8.370 nan 0.000 0.460 8 V N 1.670 121.565 119.914 -0.032 0.000 2.332 8 V HA -0.214 3.907 4.120 0.001 0.000 0.248 8 V C 2.439 178.479 176.094 -0.089 0.000 1.055 8 V CA 0.994 63.267 62.300 -0.044 0.000 1.038 8 V CB -0.267 31.532 31.823 -0.039 0.000 0.651 8 V HN 0.185 nan 8.190 nan 0.000 0.450 9 I N -0.034 120.439 120.570 -0.162 0.000 2.252 9 I HA -0.216 3.954 4.170 0.001 0.000 0.245 9 I C 2.411 178.302 176.117 -0.378 0.000 1.102 9 I CA 2.052 63.170 61.300 -0.303 0.000 1.385 9 I CB -1.439 36.273 38.000 -0.480 0.000 1.064 9 I HN 0.442 nan 8.210 nan 0.000 0.414 10 H N 1.236 120.071 119.070 -0.392 0.000 2.353 10 H HA -0.088 4.469 4.556 0.001 0.000 0.300 10 H C 2.396 177.698 175.328 -0.045 0.000 1.090 10 H CA 1.739 57.683 56.048 -0.173 0.000 1.327 10 H CB -0.011 29.746 29.762 -0.009 0.000 1.383 10 H HN 0.058 nan 8.280 nan 0.000 0.508 11 R N -0.382 120.091 120.500 -0.046 0.000 2.237 11 R HA -0.013 4.328 4.340 0.001 0.000 0.219 11 R C 1.425 177.674 176.300 -0.086 0.000 1.080 11 R CA 1.058 57.127 56.100 -0.052 0.000 0.995 11 R CB 0.150 30.451 30.300 0.003 0.000 0.875 11 R HN 0.257 nan 8.270 nan 0.000 0.462 12 S N 0.416 116.055 115.700 -0.102 0.000 2.593 12 S HA 0.131 4.601 4.470 0.001 0.000 0.217 12 S C 0.454 175.012 174.600 -0.070 0.000 0.966 12 S CA -0.101 58.054 58.200 -0.075 0.000 0.914 12 S CB 0.090 63.248 63.200 -0.070 0.000 0.776 12 S HN 0.194 nan 8.310 nan 0.000 0.523 13 L N 2.470 123.632 121.223 -0.103 0.000 2.525 13 L HA 0.020 4.360 4.340 0.001 0.000 0.278 13 L C 0.403 177.247 176.870 -0.043 0.000 1.218 13 L CA 0.110 54.913 54.840 -0.062 0.000 0.878 13 L CB 0.045 42.041 42.059 -0.105 0.000 1.127 13 L HN 0.153 nan 8.230 nan 0.000 0.492 14 D N 0.748 121.138 120.400 -0.017 0.000 3.076 14 D HA -0.180 4.460 4.640 0.001 0.000 0.218 14 D C -0.153 176.142 176.300 -0.008 0.000 1.156 14 D CA 1.285 55.280 54.000 -0.009 0.000 0.921 14 D CB -0.672 40.120 40.800 -0.013 0.000 1.113 14 D HN 0.537 nan 8.370 nan 0.000 0.418 15 K N -0.232 120.162 120.400 -0.010 0.000 2.306 15 K HA 0.489 4.810 4.320 0.001 0.000 0.236 15 K C -0.461 176.141 176.600 0.003 0.000 1.013 15 K CA -0.925 55.359 56.287 -0.006 0.000 0.857 15 K CB 1.410 33.902 32.500 -0.013 0.000 1.214 15 K HN -0.119 nan 8.250 nan 0.000 0.449 16 D N 1.176 121.580 120.400 0.008 0.000 2.304 16 D HA 0.275 4.916 4.640 0.001 0.000 0.250 16 D C -1.084 175.226 176.300 0.017 0.000 1.107 16 D CA -0.329 53.681 54.000 0.017 0.000 0.885 16 D CB 0.919 41.731 40.800 0.019 0.000 1.192 16 D HN 0.286 nan 8.370 nan 0.000 0.436 17 V N 1.526 121.457 119.914 0.028 0.000 3.007 17 V HA 0.666 4.786 4.120 0.001 0.000 0.311 17 V C -1.290 174.836 176.094 0.053 0.000 1.120 17 V CA -1.174 61.144 62.300 0.030 0.000 0.980 17 V CB 1.598 33.434 31.823 0.021 0.000 1.033 17 V HN 0.496 nan 8.190 nan 0.000 0.429 18 L N 3.484 124.739 121.223 0.053 0.000 2.313 18 L HA 0.810 5.151 4.340 0.001 0.000 0.283 18 L C -0.677 176.246 176.870 0.087 0.000 1.013 18 L CA -0.155 54.728 54.840 0.073 0.000 0.816 18 L CB 1.701 43.791 42.059 0.053 0.000 1.236 18 L HN 0.660 nan 8.230 nan 0.000 0.419 19 V N 7.032 127.029 119.914 0.138 0.000 2.313 19 V HA 0.412 4.532 4.120 0.001 0.000 0.278 19 V C 0.148 176.353 176.094 0.185 0.000 1.017 19 V CA -0.398 61.996 62.300 0.157 0.000 0.823 19 V CB 1.101 33.042 31.823 0.198 0.000 1.010 19 V HN 0.602 nan 8.190 nan 0.000 0.443 20 I N 5.888 126.534 120.570 0.126 0.000 2.342 20 I HA 0.334 4.504 4.170 0.001 0.000 0.291 20 I C -0.280 175.907 176.117 0.117 0.000 1.010 20 I CA -0.308 61.063 61.300 0.118 0.000 1.308 20 I CB 1.233 39.277 38.000 0.073 0.000 1.400 20 I HN 0.353 nan 8.210 nan 0.000 0.488 21 L N 6.593 127.899 121.223 0.137 0.000 2.387 21 L HA 0.335 4.676 4.340 0.001 0.000 0.266 21 L C 1.423 178.296 176.870 0.004 0.000 1.059 21 L CA -0.452 54.417 54.840 0.050 0.000 0.801 21 L CB 0.570 42.598 42.059 -0.052 0.000 1.223 21 L HN 0.391 nan 8.230 nan 0.000 0.456 22 K N 0.239 120.615 120.400 -0.040 0.000 2.597 22 K HA -0.235 4.086 4.320 0.001 0.000 0.197 22 K C -0.079 176.512 176.600 -0.016 0.000 1.048 22 K CA 1.287 57.554 56.287 -0.034 0.000 0.925 22 K CB -0.696 31.769 32.500 -0.059 0.000 0.768 22 K HN 0.455 nan 8.250 nan 0.000 0.510 23 K N -2.516 117.891 120.400 0.012 0.000 1.790 23 K HA 0.360 4.681 4.320 0.001 0.000 0.263 23 K C 0.872 177.520 176.600 0.080 0.000 0.838 23 K CA -0.127 56.189 56.287 0.048 0.000 0.662 23 K CB -0.182 32.358 32.500 0.067 0.000 2.216 23 K HN -0.103 nan 8.250 nan 0.000 0.769 24 G N 0.335 109.191 108.800 0.093 0.000 3.702 24 G HA2 0.202 4.163 3.960 0.001 0.000 0.288 24 G HA3 0.202 4.163 3.960 0.001 0.000 0.288 24 G C -1.110 173.844 174.900 0.089 0.000 1.193 24 G CA 0.042 45.183 45.100 0.068 0.000 0.952 24 G HN 0.183 nan 8.290 nan 0.000 0.544 25 F N 2.396 122.307 119.950 -0.065 0.000 2.415 25 F HA 0.564 5.092 4.527 0.001 0.000 0.348 25 F C 0.118 175.826 175.800 -0.153 0.000 1.119 25 F CA -1.825 56.102 58.000 -0.122 0.000 1.069 25 F CB 1.150 40.089 39.000 -0.103 0.000 1.124 25 F HN 0.379 nan 8.300 nan 0.000 0.472 26 E N 4.339 124.487 120.200 -0.087 0.000 2.433 26 E HA 0.526 4.876 4.350 0.001 0.000 0.278 26 E C -2.027 174.407 176.600 -0.276 0.000 0.976 26 E CA -0.883 55.495 56.400 -0.038 0.000 0.793 26 E CB 2.215 31.929 29.700 0.023 0.000 1.311 26 E HN 0.429 nan 8.360 nan 0.000 0.460 27 F N 0.080 120.099 119.950 0.115 0.000 2.563 27 F HA 0.594 5.121 4.527 0.001 0.000 0.316 27 F C 0.143 175.983 175.800 0.066 0.000 1.076 27 F CA -0.883 57.173 58.000 0.092 0.000 0.921 27 F CB 2.597 41.657 39.000 0.100 0.000 1.209 27 F HN 0.341 nan 8.300 nan 0.000 0.462 28 R N 1.188 121.845 120.500 0.262 0.000 2.686 28 R HA 0.840 5.180 4.340 0.001 0.000 0.283 28 R C -0.823 175.565 176.300 0.147 0.000 0.978 28 R CA -0.581 55.613 56.100 0.156 0.000 0.897 28 R CB 2.167 32.524 30.300 0.096 0.000 1.192 28 R HN 0.922 nan 8.270 nan 0.000 0.457 29 G N 1.958 110.819 108.800 0.102 0.000 2.340 29 G HA2 0.147 4.108 3.960 0.001 0.000 0.299 29 G HA3 0.147 4.108 3.960 0.001 0.000 0.299 29 G C -1.854 173.078 174.900 0.053 0.000 1.291 29 G CA -0.992 44.157 45.100 0.082 0.000 0.841 29 G HN 0.515 nan 8.290 nan 0.000 0.500 30 R N 0.069 120.594 120.500 0.042 0.000 2.234 30 R HA 0.475 4.815 4.340 0.001 0.000 0.324 30 R C -0.400 175.915 176.300 0.024 0.000 1.054 30 R CA -0.658 55.459 56.100 0.028 0.000 0.912 30 R CB 0.720 31.034 30.300 0.024 0.000 1.030 30 R HN 0.462 nan 8.270 nan 0.000 0.455 31 L N 7.475 128.710 121.223 0.021 0.000 2.433 31 L HA 0.134 4.474 4.340 0.001 0.000 0.275 31 L C 0.578 177.466 176.870 0.030 0.000 1.128 31 L CA 0.645 55.501 54.840 0.026 0.000 0.875 31 L CB 0.678 42.748 42.059 0.020 0.000 1.171 31 L HN 0.800 nan 8.230 nan 0.000 0.463 32 I N 1.670 122.261 120.570 0.035 0.000 4.227 32 I HA 0.643 4.813 4.170 0.001 0.000 0.334 32 I C 0.655 176.796 176.117 0.040 0.000 1.341 32 I CA 0.070 61.387 61.300 0.029 0.000 1.123 32 I CB 0.231 38.239 38.000 0.013 0.000 1.097 32 I HN 0.612 nan 8.210 nan 0.000 0.399 33 G N 0.931 109.776 108.800 0.075 0.000 2.547 33 G HA2 0.558 4.519 3.960 0.001 0.000 0.291 33 G HA3 0.558 4.519 3.960 0.001 0.000 0.291 33 G C -1.879 173.111 174.900 0.151 0.000 1.471 33 G CA -0.451 44.683 45.100 0.058 0.000 0.798 33 G HN 0.342 nan 8.290 nan 0.000 0.504 34 Y N -0.851 119.450 120.300 0.001 0.000 2.713 34 Y HA 0.790 5.340 4.550 0.001 0.000 0.335 34 Y C -1.267 174.637 175.900 0.006 0.000 1.222 34 Y CA -1.099 57.003 58.100 0.004 0.000 1.061 34 Y CB 1.240 39.706 38.460 0.010 0.000 1.314 34 Y HN 0.826 nan 8.280 nan 0.000 0.453 35 D N 0.202 120.648 120.400 0.076 0.000 2.714 35 D HA 0.281 4.922 4.640 0.001 0.000 0.278 35 D C 0.070 176.406 176.300 0.060 0.000 1.102 35 D CA -0.734 53.245 54.000 -0.036 0.000 1.108 35 D CB 1.189 41.974 40.800 -0.024 0.000 1.444 35 D HN 0.611 nan 8.370 nan 0.000 0.568 36 I N -0.164 120.329 120.570 -0.129 0.000 2.756 36 I HA -0.147 4.024 4.170 0.001 0.000 0.262 36 I C 1.104 177.089 176.117 -0.220 0.000 1.225 36 I CA 1.266 62.462 61.300 -0.173 0.000 1.472 36 I CB -0.422 37.416 38.000 -0.270 0.000 1.094 36 I HN 0.349 nan 8.210 nan 0.000 0.454 37 H N 0.808 119.912 119.070 0.058 0.000 2.539 37 H HA 0.236 4.792 4.556 0.001 0.000 0.267 37 H C 0.730 176.086 175.328 0.046 0.000 0.982 37 H CA 0.124 56.196 56.048 0.039 0.000 1.146 37 H CB 0.363 30.138 29.762 0.022 0.000 1.382 37 H HN 0.122 nan 8.280 nan 0.000 0.577 38 L N 0.523 121.827 121.223 0.135 0.000 4.140 38 L HA -0.220 4.120 4.340 0.001 0.000 0.406 38 L C -0.255 176.682 176.870 0.110 0.000 1.175 38 L CA 0.307 55.216 54.840 0.114 0.000 0.939 38 L CB -2.565 39.536 42.059 0.071 0.000 2.105 38 L HN 0.337 nan 8.230 nan 0.000 0.803 39 N N 0.640 119.418 118.700 0.130 0.000 2.525 39 N HA 0.611 5.351 4.740 0.001 0.000 0.271 39 N C 0.414 175.978 175.510 0.091 0.000 1.194 39 N CA 0.134 53.235 53.050 0.084 0.000 0.964 39 N CB 2.252 40.786 38.487 0.079 0.000 1.126 39 N HN 0.264 nan 8.380 nan 0.000 0.452 40 V N -1.674 118.268 119.914 0.047 0.000 3.102 40 V HA 0.735 4.856 4.120 0.001 0.000 0.312 40 V C -0.468 175.625 176.094 -0.002 0.000 1.135 40 V CA -0.876 61.459 62.300 0.059 0.000 1.022 40 V CB 1.939 33.795 31.823 0.054 0.000 1.056 40 V HN 0.222 nan 8.190 nan 0.000 0.436 41 V N 2.718 122.638 119.914 0.010 0.000 2.531 41 V HA 0.592 4.713 4.120 0.001 0.000 0.301 41 V C -0.424 175.660 176.094 -0.018 0.000 1.034 41 V CA -0.365 61.919 62.300 -0.027 0.000 0.865 41 V CB 1.424 33.237 31.823 -0.016 0.000 0.995 41 V HN 0.813 nan 8.190 nan 0.000 0.424 42 L N 3.618 124.814 121.223 -0.046 0.000 2.342 42 L HA 0.938 5.279 4.340 0.001 0.000 0.271 42 L C 0.112 176.983 176.870 0.002 0.000 1.008 42 L CA -0.708 54.124 54.840 -0.014 0.000 0.818 42 L CB 2.075 44.125 42.059 -0.015 0.000 1.296 42 L HN 0.725 nan 8.230 nan 0.000 0.427 43 A N 0.637 123.472 122.820 0.024 0.000 2.340 43 A HA 0.524 4.845 4.320 0.001 0.000 0.331 43 A C -0.174 177.443 177.584 0.054 0.000 1.140 43 A CA -0.309 51.750 52.037 0.036 0.000 0.801 43 A CB 1.062 20.077 19.000 0.025 0.000 1.234 43 A HN 0.872 nan 8.150 nan 0.000 0.469 44 D N -0.565 119.874 120.400 0.065 0.000 2.740 44 D HA -0.068 4.572 4.640 0.001 0.000 0.231 44 D C 0.257 176.613 176.300 0.093 0.000 1.194 44 D CA 1.257 55.298 54.000 0.068 0.000 0.673 44 D CB -1.031 39.795 40.800 0.044 0.000 0.995 44 D HN 1.028 nan 8.370 nan 0.000 0.411 45 A N 1.548 124.458 122.820 0.151 0.000 2.256 45 A HA 0.744 5.064 4.320 0.001 0.000 0.318 45 A C 0.257 178.007 177.584 0.276 0.000 1.103 45 A CA -0.092 52.071 52.037 0.211 0.000 0.860 45 A CB 0.948 20.078 19.000 0.217 0.000 1.182 45 A HN 0.424 nan 8.150 nan 0.000 0.501 46 E N 0.405 120.784 120.200 0.299 0.000 2.331 46 E HA 0.512 4.862 4.350 0.001 0.000 0.275 46 E C -1.247 175.545 176.600 0.321 0.000 0.895 46 E CA -0.747 55.794 56.400 0.235 0.000 0.753 46 E CB 1.522 31.275 29.700 0.089 0.000 1.216 46 E HN 0.650 nan 8.360 nan 0.000 0.434 47 M N 4.106 123.853 119.600 0.245 0.000 2.157 47 M HA 0.410 4.891 4.480 0.001 0.000 0.354 47 M C -1.542 174.632 176.300 -0.211 0.000 1.170 47 M CA -0.544 54.718 55.300 -0.064 0.000 1.060 47 M CB 0.563 33.127 32.600 -0.061 0.000 1.615 47 M HN 0.622 nan 8.290 nan 0.000 0.460 48 I N 4.577 124.960 120.570 -0.312 0.000 2.378 48 I HA 0.318 4.489 4.170 0.001 0.000 0.291 48 I C -0.592 175.332 176.117 -0.321 0.000 0.992 48 I CA -0.519 60.642 61.300 -0.232 0.000 1.154 48 I CB 1.937 39.861 38.000 -0.126 0.000 1.315 48 I HN 0.678 nan 8.210 nan 0.000 0.448 49 Q N 5.276 124.927 119.800 -0.249 0.000 2.320 49 Q HA 0.223 4.564 4.340 0.001 0.000 0.268 49 Q C -1.167 174.758 176.000 -0.124 0.000 1.023 49 Q CA -0.453 55.213 55.803 -0.229 0.000 0.744 49 Q CB 0.972 29.564 28.738 -0.244 0.000 1.246 49 Q HN 0.557 nan 8.270 nan 0.000 0.462 50 D N 3.239 123.586 120.400 -0.088 0.000 2.723 50 D HA -0.176 4.464 4.640 0.001 0.000 0.236 50 D C 0.434 176.706 176.300 -0.048 0.000 1.138 50 D CA 1.800 55.769 54.000 -0.052 0.000 0.676 50 D CB -1.146 39.629 40.800 -0.042 0.000 1.069 50 D HN 1.075 nan 8.370 nan 0.000 0.430 51 G N 0.245 109.013 108.800 -0.052 0.000 2.221 51 G HA2 -0.316 3.645 3.960 0.001 0.000 0.265 51 G HA3 -0.316 3.645 3.960 0.001 0.000 0.265 51 G C 0.020 174.893 174.900 -0.045 0.000 1.041 51 G CA 0.674 45.749 45.100 -0.041 0.000 0.807 51 G HN 0.648 nan 8.290 nan 0.000 0.502 52 E N -0.403 119.760 120.200 -0.063 0.000 2.278 52 E HA 0.461 4.812 4.350 0.001 0.000 0.272 52 E C -0.096 176.457 176.600 -0.079 0.000 0.890 52 E CA -0.892 55.472 56.400 -0.061 0.000 0.770 52 E CB 1.959 31.624 29.700 -0.058 0.000 1.212 52 E HN 0.114 nan 8.360 nan 0.000 0.415 53 V N 5.117 124.993 119.914 -0.064 0.000 2.485 53 V HA 0.002 4.123 4.120 0.001 0.000 0.287 53 V C 1.206 177.251 176.094 -0.081 0.000 1.022 53 V CA 0.383 62.642 62.300 -0.069 0.000 1.067 53 V CB 0.848 32.644 31.823 -0.046 0.000 0.967 53 V HN 0.657 nan 8.190 nan 0.000 0.479 54 V N 2.035 121.887 119.914 -0.105 0.000 3.643 54 V HA 0.494 4.615 4.120 0.001 0.000 0.280 54 V C 0.330 176.360 176.094 -0.107 0.000 1.351 54 V CA 0.391 62.629 62.300 -0.103 0.000 1.073 54 V CB -0.261 31.487 31.823 -0.125 0.000 0.863 54 V HN 0.789 nan 8.190 nan 0.000 0.436 55 K N 0.143 120.467 120.400 -0.127 0.000 2.660 55 K HA 0.575 4.895 4.320 0.001 0.000 0.285 55 K C -1.431 174.970 176.600 -0.331 0.000 0.997 55 K CA -0.651 55.498 56.287 -0.230 0.000 0.861 55 K CB 2.103 34.454 32.500 -0.248 0.000 1.469 55 K HN 0.229 nan 8.250 nan 0.000 0.395 56 R N 1.683 121.892 120.500 -0.485 0.000 2.807 56 R HA 0.524 4.864 4.340 0.001 0.000 0.276 56 R C -1.447 174.472 176.300 -0.635 0.000 0.979 56 R CA -0.896 54.966 56.100 -0.397 0.000 0.928 56 R CB 1.567 31.776 30.300 -0.153 0.000 1.191 56 R HN 0.484 nan 8.270 nan 0.000 0.471 57 Y N -1.567 118.762 120.300 0.049 0.000 2.504 57 Y HA 0.309 4.860 4.550 0.001 0.000 0.344 57 Y C 1.084 176.996 175.900 0.020 0.000 1.023 57 Y CA -0.977 57.143 58.100 0.034 0.000 1.020 57 Y CB 1.844 40.323 38.460 0.031 0.000 1.282 57 Y HN 0.801 nan 8.280 nan 0.000 0.454 58 G N 1.376 110.268 108.800 0.155 0.000 2.402 58 G HA2 -0.002 3.959 3.960 0.001 0.000 0.216 58 G HA3 -0.002 3.959 3.960 0.001 0.000 0.216 58 G C 0.065 175.017 174.900 0.086 0.000 1.162 58 G CA 0.564 45.718 45.100 0.091 0.000 0.777 58 G HN 0.430 nan 8.290 nan 0.000 0.539 59 K N -0.876 119.577 120.400 0.088 0.000 2.502 59 K HA 0.671 4.992 4.320 0.001 0.000 0.257 59 K C -1.789 174.802 176.600 -0.015 0.000 0.938 59 K CA -0.653 55.653 56.287 0.032 0.000 0.819 59 K CB 2.965 35.472 32.500 0.011 0.000 1.333 59 K HN 0.099 nan 8.250 nan 0.000 0.434 60 I N 1.502 122.012 120.570 -0.101 0.000 2.722 60 I HA 0.267 4.437 4.170 0.001 0.000 0.292 60 I C -1.623 174.357 176.117 -0.230 0.000 1.267 60 I CA -0.941 60.213 61.300 -0.243 0.000 1.036 60 I CB 1.845 39.530 38.000 -0.525 0.000 1.281 60 I HN 0.294 nan 8.210 nan 0.000 0.423 61 V N 8.000 127.789 119.914 -0.209 0.000 2.370 61 V HA 0.456 4.577 4.120 0.001 0.000 0.279 61 V C 0.046 176.015 176.094 -0.208 0.000 1.029 61 V CA -0.274 61.931 62.300 -0.158 0.000 0.870 61 V CB 1.343 33.107 31.823 -0.097 0.000 0.984 61 V HN 0.421 nan 8.190 nan 0.000 0.451 62 I N 5.380 125.835 120.570 -0.191 0.000 2.362 62 I HA 0.475 4.646 4.170 0.001 0.000 0.289 62 I C 0.426 176.498 176.117 -0.074 0.000 0.994 62 I CA -0.613 60.575 61.300 -0.187 0.000 1.158 62 I CB 1.468 39.327 38.000 -0.234 0.000 1.315 62 I HN 0.465 nan 8.210 nan 0.000 0.451 63 R N 3.724 124.191 120.500 -0.054 0.000 2.401 63 R HA 0.155 4.496 4.340 0.001 0.000 0.299 63 R C 1.359 177.660 176.300 0.002 0.000 1.064 63 R CA 0.003 56.091 56.100 -0.021 0.000 1.000 63 R CB 0.878 31.160 30.300 -0.030 0.000 0.973 63 R HN 0.924 nan 8.270 nan 0.000 0.438 64 G N 2.157 110.974 108.800 0.028 0.000 2.462 64 G HA2 -0.280 3.681 3.960 0.001 0.000 0.220 64 G HA3 -0.280 3.681 3.960 0.001 0.000 0.220 64 G C 0.994 175.910 174.900 0.027 0.000 1.121 64 G CA 0.354 45.480 45.100 0.043 0.000 0.758 64 G HN 0.653 nan 8.290 nan 0.000 0.559 65 D N 0.686 121.092 120.400 0.011 0.000 2.265 65 D HA -0.074 4.566 4.640 0.001 0.000 0.208 65 D C 1.304 177.598 176.300 -0.010 0.000 0.977 65 D CA 0.659 54.657 54.000 -0.002 0.000 0.871 65 D CB 0.008 40.796 40.800 -0.020 0.000 0.925 65 D HN 0.286 nan 8.370 nan 0.000 0.485 66 N N -0.244 118.448 118.700 -0.013 0.000 2.187 66 N HA 0.032 4.772 4.740 0.001 0.000 0.212 66 N C -0.265 175.239 175.510 -0.010 0.000 1.152 66 N CA -0.056 52.977 53.050 -0.028 0.000 0.872 66 N CB 1.884 40.337 38.487 -0.057 0.000 1.025 66 N HN -0.032 nan 8.380 nan 0.000 0.514 67 V N 2.231 122.153 119.914 0.014 0.000 2.461 67 V HA 0.069 4.190 4.120 0.001 0.000 0.275 67 V C 1.399 177.508 176.094 0.026 0.000 1.047 67 V CA -0.270 62.050 62.300 0.034 0.000 0.955 67 V CB 1.751 33.601 31.823 0.045 0.000 0.988 67 V HN 0.082 nan 8.190 nan 0.000 0.471 68 L N 5.516 126.758 121.223 0.031 0.000 2.102 68 L HA 0.570 4.911 4.340 0.001 0.000 0.202 68 L C 0.759 177.645 176.870 0.027 0.000 1.076 68 L CA 1.883 56.737 54.840 0.025 0.000 0.761 68 L CB -0.055 42.020 42.059 0.026 0.000 0.921 68 L HN 0.784 nan 8.230 nan 0.000 0.444 69 A N -1.345 121.497 122.820 0.037 0.000 2.586 69 A HA 0.657 4.978 4.320 0.001 0.000 0.290 69 A C -1.510 176.097 177.584 0.038 0.000 1.086 69 A CA -0.507 51.548 52.037 0.030 0.000 0.665 69 A CB 0.720 19.735 19.000 0.025 0.000 1.279 69 A HN 0.029 nan 8.150 nan 0.000 0.423 70 I N 0.644 121.229 120.570 0.025 0.000 2.569 70 I HA 0.579 4.749 4.170 0.001 0.000 0.290 70 I C -0.336 175.788 176.117 0.013 0.000 1.088 70 I CA -0.526 60.789 61.300 0.025 0.000 1.047 70 I CB 2.306 40.312 38.000 0.010 0.000 1.237 70 I HN 0.550 nan 8.210 nan 0.000 0.421 71 S N 6.752 122.462 115.700 0.018 0.000 2.647 71 S HA 0.598 5.068 4.470 0.001 0.000 0.300 71 S C -2.808 171.797 174.600 0.008 0.000 1.129 71 S CA -1.415 56.791 58.200 0.010 0.000 1.029 71 S CB 1.730 64.939 63.200 0.015 0.000 1.007 71 S HN 0.212 nan 8.310 nan 0.000 0.484 72 P HA 0.186 nan 4.420 nan 0.000 0.276 72 P C 0.295 177.597 177.300 0.004 0.000 1.264 72 P CA -0.132 62.966 63.100 -0.002 0.000 0.769 72 P CB 0.476 32.169 31.700 -0.012 0.000 0.840 73 T N 0.000 114.559 114.554 0.009 0.000 0.000 73 T HA 0.000 4.351 4.350 0.001 0.000 0.000 73 T CA 0.000 62.106 62.100 0.010 0.000 0.000 73 T CB 0.000 68.877 68.868 0.015 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000