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 3knh_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.574 174.600 -0.044 0.000 1.055 4 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 4 S CB 0.000 63.203 63.200 0.005 0.000 0.593 5 L N 1.480 122.674 121.223 -0.049 0.000 0.586 5 L HA -0.044 4.296 4.340 -0.000 0.000 0.356 5 L C -1.020 175.864 176.870 0.023 0.000 1.007 5 L CA 0.738 55.556 54.840 -0.038 0.000 1.223 5 L CB 0.232 42.243 42.059 -0.080 0.000 0.020 5 L HN 0.657 nan 8.230 nan 0.000 0.091 6 K N 0.548 120.968 120.400 0.033 0.000 2.668 6 K HA 0.206 4.526 4.320 -0.000 0.000 0.142 6 K C -0.448 176.173 176.600 0.034 0.000 1.271 6 K CA -0.245 56.064 56.287 0.036 0.000 1.123 6 K CB -0.013 32.499 32.500 0.020 0.000 1.100 6 K HN 0.419 nan 8.250 nan 0.000 0.438 7 K N 0.965 121.390 120.400 0.042 0.000 3.350 7 K HA 0.558 4.878 4.320 -0.000 0.000 0.167 7 K C -0.701 175.934 176.600 0.059 0.000 1.058 7 K CA 0.535 56.845 56.287 0.038 0.000 0.783 7 K CB 1.107 33.621 32.500 0.023 0.000 0.872 7 K HN 0.597 nan 8.250 nan 0.000 0.561 8 G N -1.152 107.698 108.800 0.083 0.000 2.326 8 G HA2 0.026 3.986 3.960 -0.000 0.000 0.413 8 G HA3 0.026 3.986 3.960 -0.000 0.000 0.413 8 G C -0.619 174.390 174.900 0.180 0.000 1.444 8 G CA -0.531 44.637 45.100 0.113 0.000 1.002 8 G HN -0.050 nan 8.290 nan 0.000 0.649 9 V N 1.063 121.065 119.914 0.145 0.000 3.477 9 V HA 0.239 4.359 4.120 -0.000 0.000 0.297 9 V C 1.511 177.512 176.094 -0.155 0.000 1.433 9 V CA 1.011 63.338 62.300 0.046 0.000 1.052 9 V CB -1.147 30.633 31.823 -0.073 0.000 0.895 9 V HN 1.950 nan 8.190 nan 0.000 0.438 10 F N -0.257 119.695 119.950 0.004 0.000 3.014 10 F HA -0.244 4.283 4.527 -0.000 0.000 0.254 10 F C 0.052 175.855 175.800 0.006 0.000 0.977 10 F CA 0.484 58.490 58.000 0.009 0.000 0.848 10 F CB -2.131 36.879 39.000 0.016 0.000 0.784 10 F HN 0.112 nan 8.300 nan 0.000 0.740 11 V N 2.009 121.778 119.914 -0.241 0.000 2.461 11 V HA 0.271 4.391 4.120 -0.000 0.000 0.275 11 V C 0.543 176.564 176.094 -0.121 0.000 1.047 11 V CA -0.550 61.601 62.300 -0.248 0.000 0.955 11 V CB 0.451 32.121 31.823 -0.255 0.000 0.988 11 V HN 0.325 nan 8.190 nan 0.000 0.471 12 D N 4.809 125.136 120.400 -0.123 0.000 2.648 12 D HA -0.039 4.601 4.640 -0.000 0.000 0.229 12 D C 0.752 176.934 176.300 -0.197 0.000 1.119 12 D CA 1.124 55.023 54.000 -0.168 0.000 0.850 12 D CB 0.693 41.222 40.800 -0.452 0.000 1.169 12 D HN 0.793 nan 8.370 nan 0.000 0.489 13 D N 0.145 120.526 120.400 -0.031 0.000 2.323 13 D HA -0.120 4.520 4.640 -0.000 0.000 0.209 13 D C 1.328 177.647 176.300 0.030 0.000 0.973 13 D CA 0.506 54.513 54.000 0.012 0.000 0.874 13 D CB -0.057 40.790 40.800 0.078 0.000 0.930 13 D HN 0.582 nan 8.370 nan 0.000 0.521 14 H N 0.060 119.134 119.070 0.006 0.000 2.547 14 H HA 0.126 4.682 4.556 -0.000 0.000 0.266 14 H C 1.071 176.399 175.328 -0.001 0.000 0.988 14 H CA 0.261 56.315 56.048 0.009 0.000 1.147 14 H CB 0.242 30.021 29.762 0.028 0.000 1.365 14 H HN 0.150 nan 8.280 nan 0.000 0.589 15 L N 0.019 121.114 121.223 -0.214 0.000 2.749 15 L HA 0.084 4.424 4.340 -0.000 0.000 0.242 15 L C 1.821 178.593 176.870 -0.163 0.000 1.103 15 L CA 0.148 54.877 54.840 -0.184 0.000 0.906 15 L CB -0.140 41.772 42.059 -0.245 0.000 1.228 15 L HN 0.139 nan 8.230 nan 0.000 0.517 16 L N 0.390 121.532 121.223 -0.134 0.000 2.007 16 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 16 L C 2.569 179.398 176.870 -0.069 0.000 1.073 16 L CA 1.644 56.423 54.840 -0.103 0.000 0.744 16 L CB -1.058 40.957 42.059 -0.074 0.000 0.898 16 L HN 0.298 nan 8.230 nan 0.000 0.435 17 E N 0.178 120.356 120.200 -0.036 0.000 2.086 17 E HA -0.362 3.988 4.350 -0.000 0.000 0.205 17 E C 2.211 178.799 176.600 -0.020 0.000 1.027 17 E CA 2.105 58.496 56.400 -0.015 0.000 0.830 17 E CB -0.007 29.697 29.700 0.006 0.000 0.751 17 E HN 0.181 nan 8.360 nan 0.000 0.456 18 K N 0.449 120.829 120.400 -0.034 0.000 2.152 18 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 18 K C 1.975 178.545 176.600 -0.051 0.000 1.048 18 K CA 1.466 57.731 56.287 -0.037 0.000 0.933 18 K CB -0.464 32.004 32.500 -0.053 0.000 0.721 18 K HN 0.113 nan 8.250 nan 0.000 0.447 19 V N 0.915 120.756 119.914 -0.122 0.000 2.358 19 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 19 V C 2.268 178.412 176.094 0.083 0.000 1.047 19 V CA 1.760 63.983 62.300 -0.128 0.000 1.035 19 V CB -0.403 31.288 31.823 -0.221 0.000 0.658 19 V HN 0.271 nan 8.190 nan 0.000 0.452 20 L N -0.568 120.668 121.223 0.021 0.000 2.056 20 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 20 L C 2.576 179.465 176.870 0.032 0.000 1.078 20 L CA 1.519 56.376 54.840 0.028 0.000 0.749 20 L CB -0.704 41.358 42.059 0.006 0.000 0.901 20 L HN 0.354 nan 8.230 nan 0.000 0.433 21 E N 0.261 120.476 120.200 0.026 0.000 2.077 21 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 21 E C 2.280 178.902 176.600 0.036 0.000 0.989 21 E CA 1.002 57.416 56.400 0.024 0.000 0.800 21 E CB -0.010 29.701 29.700 0.018 0.000 0.746 21 E HN 0.394 nan 8.360 nan 0.000 0.452 22 L N 1.069 122.333 121.223 0.070 0.000 2.291 22 L HA -0.090 4.250 4.340 -0.000 0.000 0.214 22 L C 1.919 178.814 176.870 0.041 0.000 1.120 22 L CA 0.889 55.778 54.840 0.082 0.000 0.799 22 L CB -0.636 41.550 42.059 0.213 0.000 0.925 22 L HN 0.131 nan 8.230 nan 0.000 0.446 23 N N 0.664 119.403 118.700 0.065 0.000 2.461 23 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 23 N C 0.431 175.944 175.510 0.005 0.000 1.134 23 N CA 0.241 53.305 53.050 0.023 0.000 0.878 23 N CB 0.252 38.770 38.487 0.052 0.000 0.972 23 N HN 0.151 nan 8.380 nan 0.000 0.456 24 A N 0.451 123.276 122.820 0.010 0.000 2.937 24 A HA 0.530 4.850 4.320 -0.000 0.000 0.338 24 A C 0.373 177.957 177.584 -0.001 0.000 1.273 24 A CA -0.368 51.671 52.037 0.003 0.000 0.937 24 A CB 0.100 19.104 19.000 0.007 0.000 1.133 24 A HN 0.099 nan 8.150 nan 0.000 0.491 25 K N -0.025 120.370 120.400 -0.009 0.000 3.320 25 K HA -0.132 4.188 4.320 -0.000 0.000 0.236 25 K C 0.513 177.100 176.600 -0.022 0.000 1.254 25 K CA 0.940 57.220 56.287 -0.012 0.000 0.883 25 K CB -1.858 30.637 32.500 -0.007 0.000 1.714 25 K HN 2.217 nan 8.250 nan 0.000 0.571 26 G N 2.167 110.948 108.800 -0.032 0.000 2.331 26 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 26 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 26 G C -0.138 174.727 174.900 -0.058 0.000 0.879 26 G CA 1.164 46.228 45.100 -0.060 0.000 1.287 26 G HN 0.251 nan 8.290 nan 0.000 0.383 27 E N 0.726 120.896 120.200 -0.051 0.000 2.405 27 E HA 0.649 4.999 4.350 -0.000 0.000 0.249 27 E C 1.389 177.962 176.600 -0.045 0.000 1.028 27 E CA -0.925 55.455 56.400 -0.033 0.000 0.897 27 E CB 0.460 30.157 29.700 -0.005 0.000 1.262 27 E HN 0.200 nan 8.360 nan 0.000 0.442 28 K N 0.476 120.866 120.400 -0.017 0.000 2.611 28 K HA -0.209 4.111 4.320 -0.000 0.000 0.254 28 K C 0.910 177.513 176.600 0.005 0.000 0.668 28 K CA 1.480 57.763 56.287 -0.008 0.000 0.842 28 K CB -0.179 32.324 32.500 0.005 0.000 0.259 28 K HN 0.592 nan 8.250 nan 0.000 1.065 29 R N -1.908 118.612 120.500 0.033 0.000 2.243 29 R HA 0.204 4.544 4.340 -0.000 0.000 0.168 29 R C 0.414 176.731 176.300 0.028 0.000 0.848 29 R CA -0.079 56.062 56.100 0.067 0.000 1.662 29 R CB -1.012 29.305 30.300 0.029 0.000 1.566 29 R HN 0.267 nan 8.270 nan 0.000 0.460 30 L N 2.873 124.100 121.223 0.006 0.000 2.827 30 L HA 0.195 4.535 4.340 -0.000 0.000 0.293 30 L C -0.418 176.426 176.870 -0.044 0.000 1.156 30 L CA 0.655 55.483 54.840 -0.021 0.000 1.145 30 L CB -0.006 42.041 42.059 -0.019 0.000 1.474 30 L HN 0.433 nan 8.230 nan 0.000 0.442 31 I N 4.609 125.140 120.570 -0.065 0.000 2.714 31 I HA 0.203 4.373 4.170 -0.000 0.000 0.276 31 I C -0.099 175.930 176.117 -0.147 0.000 1.196 31 I CA -0.704 60.538 61.300 -0.097 0.000 1.068 31 I CB 0.191 38.134 38.000 -0.095 0.000 1.291 31 I HN 0.434 nan 8.210 nan 0.000 0.530 32 K N 3.243 123.493 120.400 -0.251 0.000 2.234 32 K HA 0.453 4.773 4.320 -0.000 0.000 0.251 32 K C 0.105 176.499 176.600 -0.344 0.000 1.011 32 K CA 0.155 56.166 56.287 -0.459 0.000 0.889 32 K CB 0.762 32.586 32.500 -1.126 0.000 1.011 32 K HN 0.511 nan 8.250 nan 0.000 0.505 33 T N -1.547 112.779 114.554 -0.380 0.000 2.632 33 T HA 0.205 4.555 4.350 -0.000 0.000 0.290 33 T C -1.432 172.986 174.700 -0.471 0.000 1.899 33 T CA -0.761 61.176 62.100 -0.271 0.000 0.946 33 T CB 0.219 69.075 68.868 -0.019 0.000 2.024 33 T HN 0.714 nan 8.240 nan 0.000 0.471 34 W N 1.294 122.687 121.300 0.155 0.000 2.304 34 W HA 0.222 4.882 4.660 -0.000 0.000 0.326 34 W C 1.324 177.916 176.519 0.123 0.000 0.920 34 W CA 0.232 57.654 57.345 0.129 0.000 1.518 34 W CB 0.157 29.658 29.460 0.068 0.000 1.112 34 W HN 0.769 nan 8.180 nan 0.000 0.528 35 S N 1.365 117.217 115.700 0.253 0.000 3.227 35 S HA 0.005 4.474 4.470 -0.000 0.000 0.249 35 S C 1.516 176.176 174.600 0.100 0.000 1.322 35 S CA -0.285 58.008 58.200 0.155 0.000 1.253 35 S CB -0.570 62.643 63.200 0.022 0.000 1.076 35 S HN 0.382 nan 8.310 nan 0.000 0.471 36 R N 1.255 121.835 120.500 0.133 0.000 2.152 36 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 36 R C 0.813 177.184 176.300 0.118 0.000 1.117 36 R CA 0.888 57.055 56.100 0.111 0.000 0.981 36 R CB -0.612 29.761 30.300 0.122 0.000 0.870 36 R HN 0.511 nan 8.270 nan 0.000 0.451 37 R N 1.912 122.499 120.500 0.145 0.000 4.779 37 R HA 0.180 4.520 4.340 -0.000 0.000 0.217 37 R C -0.522 175.886 176.300 0.180 0.000 1.934 37 R CA -0.143 56.070 56.100 0.188 0.000 1.623 37 R CB -0.354 30.065 30.300 0.197 0.000 1.364 37 R HN 0.351 nan 8.270 nan 0.000 0.799 38 S N -1.800 113.926 115.700 0.043 0.000 2.851 38 S HA 0.721 5.191 4.470 -0.000 0.000 0.313 38 S C -0.575 173.843 174.600 -0.303 0.000 1.163 38 S CA -0.851 57.244 58.200 -0.174 0.000 0.850 38 S CB 1.502 64.615 63.200 -0.146 0.000 1.245 38 S HN 0.168 nan 8.310 nan 0.000 0.558 39 T N 1.247 115.537 114.554 -0.441 0.000 2.841 39 T HA 0.511 4.861 4.350 -0.000 0.000 0.283 39 T C -0.065 174.510 174.700 -0.208 0.000 1.000 39 T CA -0.583 61.312 62.100 -0.342 0.000 0.977 39 T CB 0.738 69.312 68.868 -0.489 0.000 0.979 39 T HN 0.596 nan 8.240 nan 0.000 0.446 40 I N 3.215 123.707 120.570 -0.131 0.000 2.769 40 I HA 0.031 4.201 4.170 -0.000 0.000 0.285 40 I C 0.250 176.300 176.117 -0.112 0.000 1.173 40 I CA -0.131 61.098 61.300 -0.118 0.000 1.389 40 I CB -0.079 37.863 38.000 -0.097 0.000 1.404 40 I HN 0.340 nan 8.210 nan 0.000 0.544 41 V N 7.729 127.573 119.914 -0.116 0.000 2.498 41 V HA 0.248 4.368 4.120 -0.000 0.000 0.279 41 V C -2.062 173.993 176.094 -0.066 0.000 1.048 41 V CA -2.136 60.108 62.300 -0.092 0.000 0.967 41 V CB 0.529 32.294 31.823 -0.096 0.000 0.988 41 V HN 0.557 nan 8.190 nan 0.000 0.473 42 P HA 0.009 nan 4.420 nan 0.000 0.264 42 P C 0.655 177.939 177.300 -0.026 0.000 1.179 42 P CA 0.538 63.617 63.100 -0.035 0.000 0.763 42 P CB 0.230 31.913 31.700 -0.028 0.000 0.806 43 E N 0.815 120.999 120.200 -0.025 0.000 3.370 43 E HA -0.219 4.131 4.350 -0.000 0.000 0.291 43 E C 0.114 176.713 176.600 -0.002 0.000 0.916 43 E CA 0.852 57.238 56.400 -0.023 0.000 0.981 43 E CB -1.159 28.531 29.700 -0.017 0.000 1.498 43 E HN 0.347 nan 8.360 nan 0.000 0.452 44 M N -0.279 119.325 119.600 0.007 0.000 2.571 44 M HA 0.099 4.579 4.480 -0.000 0.000 0.235 44 M C 0.472 176.780 176.300 0.013 0.000 1.216 44 M CA -0.045 55.318 55.300 0.105 0.000 0.979 44 M CB 0.192 32.790 32.600 -0.003 0.000 1.616 44 M HN 0.075 nan 8.290 nan 0.000 0.469 45 V N -2.394 117.473 119.914 -0.079 0.000 2.881 45 V HA 0.845 4.965 4.120 -0.000 0.000 0.303 45 V C 1.270 177.210 176.094 -0.257 0.000 1.070 45 V CA 0.088 62.279 62.300 -0.182 0.000 1.074 45 V CB 0.558 32.316 31.823 -0.109 0.000 1.012 45 V HN 0.694 nan 8.190 nan 0.000 0.482 46 G N 1.592 110.128 108.800 -0.440 0.000 2.347 46 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.247 46 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.247 46 G C 0.340 175.035 174.900 -0.342 0.000 1.037 46 G CA 0.506 45.386 45.100 -0.366 0.000 0.622 46 G HN 1.143 nan 8.290 nan 0.000 0.521 47 H N 2.572 121.469 119.070 -0.289 0.000 3.205 47 H HA 0.388 4.944 4.556 -0.000 0.000 0.262 47 H C 0.791 175.965 175.328 -0.257 0.000 1.333 47 H CA 1.051 56.971 56.048 -0.214 0.000 1.499 47 H CB -0.150 29.509 29.762 -0.172 0.000 1.609 47 H HN 0.449 nan 8.280 nan 0.000 0.498 48 T N 2.596 117.097 114.554 -0.089 0.000 2.863 48 T HA 0.350 4.700 4.350 -0.000 0.000 0.299 48 T C 0.659 175.336 174.700 -0.039 0.000 0.973 48 T CA -0.847 61.199 62.100 -0.089 0.000 0.994 48 T CB -0.535 68.327 68.868 -0.009 0.000 0.961 48 T HN 0.121 nan 8.240 nan 0.000 0.552 49 I N 2.491 123.023 120.570 -0.065 0.000 2.823 49 I HA 0.536 4.706 4.170 -0.000 0.000 0.290 49 I C 0.782 176.878 176.117 -0.035 0.000 1.091 49 I CA -0.771 60.490 61.300 -0.065 0.000 1.365 49 I CB 0.455 38.400 38.000 -0.093 0.000 1.427 49 I HN 0.742 nan 8.210 nan 0.000 0.583 50 A N 4.598 127.393 122.820 -0.042 0.000 2.271 50 A HA 0.767 5.087 4.320 -0.000 0.000 0.317 50 A C -0.740 176.869 177.584 0.041 0.000 1.245 50 A CA -0.516 51.522 52.037 0.001 0.000 0.857 50 A CB 0.564 19.532 19.000 -0.053 0.000 1.175 50 A HN 0.469 nan 8.150 nan 0.000 0.512 51 V N 2.235 122.185 119.914 0.059 0.000 2.540 51 V HA 0.263 4.383 4.120 -0.000 0.000 0.302 51 V C -0.842 175.245 176.094 -0.012 0.000 1.035 51 V CA -0.689 61.630 62.300 0.032 0.000 0.873 51 V CB 1.367 33.209 31.823 0.030 0.000 0.992 51 V HN 0.778 nan 8.190 nan 0.000 0.428 52 Y N 5.135 125.243 120.300 -0.320 0.000 2.436 52 Y HA 0.245 4.795 4.550 0.000 0.000 0.343 52 Y C 1.310 177.111 175.900 -0.165 0.000 1.008 52 Y CA -0.867 56.970 58.100 -0.438 0.000 1.241 52 Y CB 0.800 38.818 38.460 -0.738 0.000 1.153 52 Y HN 0.833 nan 8.280 nan 0.000 0.521 53 N N 3.092 121.552 118.700 -0.401 0.000 2.346 53 N HA 0.170 4.910 4.740 -0.000 0.000 0.225 53 N C 1.262 176.565 175.510 -0.346 0.000 1.144 53 N CA 0.448 53.346 53.050 -0.255 0.000 0.837 53 N CB 0.138 38.513 38.487 -0.187 0.000 1.069 53 N HN 0.879 nan 8.380 nan 0.000 0.487 54 G N -0.064 108.378 108.800 -0.597 0.000 2.267 54 G HA2 -0.397 3.562 3.960 -0.000 0.000 0.257 54 G HA3 -0.397 3.562 3.960 -0.000 0.000 0.257 54 G C 0.878 175.397 174.900 -0.634 0.000 0.998 54 G CA 0.643 45.525 45.100 -0.363 0.000 0.620 54 G HN 0.509 nan 8.290 nan 0.000 0.529 55 K N 0.154 120.071 120.400 -0.806 0.000 2.286 55 K HA 0.263 4.583 4.320 -0.000 0.000 0.203 55 K C 1.057 177.328 176.600 -0.549 0.000 1.078 55 K CA 1.222 57.230 56.287 -0.465 0.000 0.957 55 K CB 0.222 32.577 32.500 -0.241 0.000 1.018 55 K HN 0.698 nan 8.250 nan 0.000 0.484 56 Q N -1.032 118.333 119.800 -0.726 0.000 2.687 56 Q HA 0.165 4.505 4.340 -0.000 0.000 0.295 56 Q C -1.461 174.398 176.000 -0.235 0.000 0.920 56 Q CA -0.912 54.713 55.803 -0.296 0.000 0.766 56 Q CB 0.792 29.510 28.738 -0.032 0.000 1.467 56 Q HN 0.066 nan 8.270 nan 0.000 0.415 57 H N 1.378 120.519 119.070 0.118 0.000 3.160 57 H HA 0.225 4.781 4.556 0.000 0.000 0.257 57 H C 0.134 175.453 175.328 -0.015 0.000 1.140 57 H CA 0.369 56.432 56.048 0.026 0.000 1.492 57 H CB 0.413 30.155 29.762 -0.034 0.000 1.529 57 H HN 0.462 nan 8.280 nan 0.000 0.490 58 V N 3.345 123.284 119.914 0.042 0.000 2.583 58 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 58 V C -2.266 173.858 176.094 0.049 0.000 1.051 58 V CA -1.957 60.362 62.300 0.031 0.000 1.010 58 V CB 1.471 33.298 31.823 0.007 0.000 0.988 58 V HN 0.454 nan 8.190 nan 0.000 0.478 59 P HA 0.429 nan 4.420 nan 0.000 0.285 59 P C -0.905 176.432 177.300 0.062 0.000 1.259 59 P CA -0.182 62.947 63.100 0.048 0.000 0.794 59 P CB 1.885 33.612 31.700 0.046 0.000 0.940 60 V N 5.120 125.070 119.914 0.059 0.000 2.733 60 V HA 0.199 4.319 4.120 -0.000 0.000 0.306 60 V C 0.257 176.392 176.094 0.068 0.000 1.084 60 V CA -0.695 61.651 62.300 0.077 0.000 0.905 60 V CB 1.711 33.571 31.823 0.062 0.000 1.010 60 V HN 0.519 nan 8.190 nan 0.000 0.424 61 Y N 6.795 127.084 120.300 -0.019 0.000 2.522 61 Y HA 0.348 4.898 4.550 -0.000 0.000 0.222 61 Y C 0.645 176.505 175.900 -0.067 0.000 0.967 61 Y CA 1.975 60.056 58.100 -0.032 0.000 0.974 61 Y CB 0.220 38.667 38.460 -0.021 0.000 1.024 61 Y HN 0.756 nan 8.280 nan 0.000 0.500 62 I N -0.007 120.403 120.570 -0.267 0.000 5.203 62 I HA 0.060 4.230 4.170 -0.000 0.000 0.307 62 I C -1.070 174.902 176.117 -0.243 0.000 1.818 62 I CA 0.627 61.716 61.300 -0.351 0.000 1.452 62 I CB -0.549 37.207 38.000 -0.405 0.000 3.131 62 I HN 0.624 nan 8.210 nan 0.000 0.450 63 T N 3.964 118.515 114.554 -0.004 0.000 2.742 63 T HA 0.562 4.912 4.350 -0.000 0.000 0.282 63 T C 0.968 175.685 174.700 0.029 0.000 1.025 63 T CA 0.339 62.495 62.100 0.094 0.000 1.020 63 T CB 1.360 70.353 68.868 0.209 0.000 1.317 63 T HN 0.708 nan 8.240 nan 0.000 0.538 64 E N 0.965 121.194 120.200 0.049 0.000 2.072 64 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 64 E C 1.457 178.092 176.600 0.058 0.000 0.985 64 E CA 1.733 58.155 56.400 0.037 0.000 0.801 64 E CB -0.528 29.194 29.700 0.036 0.000 0.750 64 E HN 0.620 nan 8.360 nan 0.000 0.452 65 N N 1.576 120.323 118.700 0.078 0.000 2.096 65 N HA -0.188 4.552 4.740 -0.000 0.000 0.195 65 N C 0.745 176.351 175.510 0.160 0.000 1.017 65 N CA 2.008 55.122 53.050 0.106 0.000 0.870 65 N CB -0.554 37.998 38.487 0.108 0.000 1.024 65 N HN 0.467 nan 8.380 nan 0.000 0.434 66 M N -0.499 119.189 119.600 0.146 0.000 2.094 66 M HA 0.374 4.854 4.480 -0.000 0.000 0.348 66 M C -0.363 175.995 176.300 0.098 0.000 1.267 66 M CA -0.282 55.138 55.300 0.200 0.000 1.125 66 M CB 1.200 33.782 32.600 -0.030 0.000 1.527 66 M HN -0.164 nan 8.290 nan 0.000 0.447 67 V N 2.346 122.348 119.914 0.147 0.000 3.278 67 V HA 0.273 4.393 4.120 -0.000 0.000 0.215 67 V C 1.980 178.066 176.094 -0.013 0.000 1.287 67 V CA 0.984 63.303 62.300 0.031 0.000 1.302 67 V CB -0.702 31.129 31.823 0.014 0.000 1.228 67 V HN 0.901 nan 8.190 nan 0.000 0.523 68 G N 0.144 108.894 108.800 -0.082 0.000 2.396 68 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.214 68 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.214 68 G C 0.700 175.534 174.900 -0.111 0.000 1.166 68 G CA 0.300 45.316 45.100 -0.141 0.000 0.793 68 G HN 0.565 nan 8.290 nan 0.000 0.533 69 H N 1.047 120.183 119.070 0.109 0.000 3.058 69 H HA 0.059 4.615 4.556 -0.000 0.000 0.347 69 H C 0.270 175.689 175.328 0.152 0.000 1.087 69 H CA 0.454 56.602 56.048 0.167 0.000 1.375 69 H CB 0.523 30.463 29.762 0.297 0.000 1.312 69 H HN 0.110 nan 8.280 nan 0.000 0.607 70 K N 2.470 123.036 120.400 0.276 0.000 2.098 70 K HA 0.155 4.475 4.320 -0.000 0.000 0.257 70 K C 1.796 178.545 176.600 0.249 0.000 0.999 70 K CA -0.740 55.654 56.287 0.180 0.000 0.924 70 K CB 0.965 33.563 32.500 0.164 0.000 1.028 70 K HN 0.458 nan 8.250 nan 0.000 0.466 71 L N 1.091 122.399 121.223 0.140 0.000 2.043 71 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 71 L C 2.260 179.273 176.870 0.238 0.000 1.075 71 L CA 1.897 56.828 54.840 0.150 0.000 0.752 71 L CB -0.812 41.275 42.059 0.046 0.000 0.891 71 L HN 0.954 nan 8.230 nan 0.000 0.432 72 G N -0.083 108.820 108.800 0.172 0.000 2.556 72 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.220 72 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.220 72 G C 1.303 176.279 174.900 0.126 0.000 1.156 72 G CA 1.008 46.189 45.100 0.135 0.000 0.766 72 G HN 0.480 nan 8.290 nan 0.000 0.583 73 E N -0.430 119.856 120.200 0.143 0.000 2.339 73 E HA -0.127 4.223 4.350 -0.000 0.000 0.201 73 E C 0.416 176.845 176.600 -0.285 0.000 1.015 73 E CA 0.509 56.878 56.400 -0.052 0.000 0.841 73 E CB -0.189 29.470 29.700 -0.068 0.000 0.754 73 E HN 0.618 nan 8.360 nan 0.000 0.508 74 F N -0.199 119.751 119.950 0.001 0.000 2.798 74 F HA 0.431 4.958 4.527 0.000 0.000 0.333 74 F C 0.057 175.853 175.800 -0.005 0.000 1.324 74 F CA -0.451 57.546 58.000 -0.005 0.000 1.183 74 F CB 1.285 40.287 39.000 0.004 0.000 1.132 74 F HN -0.175 nan 8.300 nan 0.000 0.521 75 A N 1.338 124.205 122.820 0.078 0.000 2.188 75 A HA 0.263 4.583 4.320 -0.000 0.000 0.243 75 A C -2.876 174.708 177.584 -0.001 0.000 1.509 75 A CA -0.860 51.202 52.037 0.041 0.000 1.574 75 A CB -0.434 18.597 19.000 0.053 0.000 1.049 75 A HN 0.044 nan 8.150 nan 0.000 0.850 76 P HA 0.106 nan 4.420 nan 0.000 0.265 76 P C 1.141 178.424 177.300 -0.028 0.000 1.193 76 P CA 0.980 64.062 63.100 -0.031 0.000 0.765 76 P CB 0.972 32.646 31.700 -0.043 0.000 0.823 77 T N 1.523 116.063 114.554 -0.023 0.000 2.770 77 T HA 0.000 4.350 4.350 -0.000 0.000 0.258 77 T C 0.991 175.675 174.700 -0.026 0.000 1.039 77 T CA 0.312 62.393 62.100 -0.032 0.000 1.143 77 T CB -0.216 68.642 68.868 -0.018 0.000 0.866 77 T HN 0.344 nan 8.240 nan 0.000 0.428 78 R N 2.300 122.794 120.500 -0.010 0.000 2.539 78 R HA 0.432 4.772 4.340 -0.000 0.000 0.275 78 R C -0.408 175.902 176.300 0.018 0.000 1.077 78 R CA -0.147 55.956 56.100 0.004 0.000 1.097 78 R CB 0.370 30.678 30.300 0.013 0.000 1.018 78 R HN 0.337 nan 8.270 nan 0.000 0.483 79 T N 1.554 116.130 114.554 0.036 0.000 2.767 79 T HA 0.263 4.613 4.350 -0.000 0.000 0.284 79 T C -0.501 174.307 174.700 0.180 0.000 0.973 79 T CA -0.506 61.638 62.100 0.072 0.000 0.996 79 T CB 0.475 69.376 68.868 0.055 0.000 0.927 79 T HN 0.731 nan 8.240 nan 0.000 0.456 80 Y N 1.270 121.558 120.300 -0.021 0.000 3.967 80 Y HA -0.148 4.402 4.550 0.000 0.000 0.249 80 Y C -0.291 175.597 175.900 -0.020 0.000 1.748 80 Y CA -0.790 57.298 58.100 -0.019 0.000 2.027 80 Y CB -1.148 37.303 38.460 -0.015 0.000 1.699 80 Y HN 0.593 nan 8.280 nan 0.000 0.662 81 R N 1.543 121.987 120.500 -0.093 0.000 2.413 81 R HA 0.588 4.928 4.340 -0.000 0.000 0.333 81 R C 0.821 177.020 176.300 -0.168 0.000 1.074 81 R CA 0.764 56.803 56.100 -0.103 0.000 0.982 81 R CB -0.118 30.133 30.300 -0.082 0.000 0.981 81 R HN 0.679 nan 8.270 nan 0.000 0.452 82 G N 0.000 108.720 108.800 -0.133 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925