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 3i9d_1_R DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.285 177.300 -0.025 0.000 1.155 2 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 2 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 3 I N -0.342 120.215 120.570 -0.021 0.000 2.365 3 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 3 I C 0.514 176.625 176.117 -0.010 0.000 1.004 3 I CA -0.328 60.964 61.300 -0.013 0.000 1.311 3 I CB 0.470 38.463 38.000 -0.012 0.000 1.401 3 I HN 0.478 nan 8.210 nan 0.000 0.491 4 T N 2.895 117.446 114.554 -0.005 0.000 2.928 4 T HA 0.152 4.502 4.350 -0.000 0.000 0.305 4 T C 1.080 175.780 174.700 -0.001 0.000 1.035 4 T CA -0.372 61.725 62.100 -0.003 0.000 1.145 4 T CB 0.967 69.835 68.868 -0.001 0.000 0.963 4 T HN 0.713 nan 8.240 nan 0.000 0.545 5 K N 1.797 122.196 120.400 -0.002 0.000 2.044 5 K HA -0.282 4.038 4.320 -0.000 0.000 0.224 5 K C 2.442 179.046 176.600 0.005 0.000 1.056 5 K CA 2.339 58.627 56.287 0.001 0.000 0.962 5 K CB -0.271 32.230 32.500 0.001 0.000 0.730 5 K HN 0.911 nan 8.250 nan 0.000 0.453 6 E N 1.175 121.379 120.200 0.007 0.000 2.160 6 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 6 E C 1.745 178.353 176.600 0.014 0.000 0.991 6 E CA 1.478 57.884 56.400 0.010 0.000 0.810 6 E CB -0.374 29.331 29.700 0.009 0.000 0.742 6 E HN 0.492 nan 8.360 nan 0.000 0.466 7 E N 1.386 121.594 120.200 0.012 0.000 2.338 7 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 7 E C 1.913 178.525 176.600 0.020 0.000 1.007 7 E CA 1.246 57.656 56.400 0.016 0.000 0.849 7 E CB 0.095 29.802 29.700 0.011 0.000 0.774 7 E HN 0.495 nan 8.360 nan 0.000 0.506 8 K N -0.917 119.492 120.400 0.014 0.000 2.276 8 K HA 0.053 4.372 4.320 -0.000 0.000 0.198 8 K C 1.933 178.547 176.600 0.024 0.000 1.052 8 K CA -0.121 56.173 56.287 0.013 0.000 0.984 8 K CB 0.115 32.614 32.500 -0.001 0.000 0.836 8 K HN -0.099 nan 8.250 nan 0.000 0.490 9 Q N 2.016 121.829 119.800 0.022 0.000 2.020 9 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 9 Q C 2.013 178.036 176.000 0.039 0.000 0.982 9 Q CA 1.750 57.569 55.803 0.025 0.000 0.838 9 Q CB -0.317 28.432 28.738 0.019 0.000 0.899 9 Q HN 0.237 nan 8.270 nan 0.000 0.423 10 K N 0.673 121.096 120.400 0.038 0.000 2.077 10 K HA -0.167 4.153 4.320 -0.000 0.000 0.213 10 K C 1.929 178.578 176.600 0.081 0.000 1.051 10 K CA 1.820 58.134 56.287 0.045 0.000 0.929 10 K CB -0.499 32.025 32.500 0.040 0.000 0.715 10 K HN 0.084 nan 8.250 nan 0.000 0.451 11 V N 0.740 120.716 119.914 0.105 0.000 2.255 11 V HA -0.183 3.937 4.120 -0.000 0.000 0.243 11 V C 2.352 178.580 176.094 0.223 0.000 1.038 11 V CA 1.951 64.372 62.300 0.201 0.000 1.008 11 V CB -0.497 31.388 31.823 0.103 0.000 0.645 11 V HN 0.298 nan 8.190 nan 0.000 0.449 12 I N 0.050 120.683 120.570 0.105 0.000 2.147 12 I HA -0.439 3.731 4.170 -0.000 0.000 0.245 12 I C 2.773 178.946 176.117 0.093 0.000 1.059 12 I CA 2.130 63.475 61.300 0.076 0.000 1.320 12 I CB -0.453 37.568 38.000 0.035 0.000 1.021 12 I HN 0.436 nan 8.210 nan 0.000 0.415 13 Q N 0.009 119.853 119.800 0.073 0.000 1.990 13 Q HA -0.251 4.089 4.340 -0.000 0.000 0.200 13 Q C 2.134 178.150 176.000 0.028 0.000 0.980 13 Q CA 1.432 57.259 55.803 0.040 0.000 0.832 13 Q CB -0.230 28.523 28.738 0.025 0.000 0.897 13 Q HN 0.269 nan 8.270 nan 0.000 0.427 14 E N 0.045 120.269 120.200 0.039 0.000 2.352 14 E HA -0.192 4.158 4.350 -0.000 0.000 0.203 14 E C 0.494 176.878 176.600 -0.360 0.000 1.024 14 E CA 1.256 57.591 56.400 -0.108 0.000 0.842 14 E CB 0.005 29.687 29.700 -0.031 0.000 0.753 14 E HN 0.322 nan 8.360 nan 0.000 0.508 15 F N -1.457 118.471 119.950 -0.037 0.000 2.746 15 F HA 0.469 4.996 4.527 -0.000 0.000 0.320 15 F C 0.814 176.569 175.800 -0.075 0.000 1.097 15 F CA 0.039 58.010 58.000 -0.047 0.000 1.195 15 F CB -0.110 38.865 39.000 -0.042 0.000 1.056 15 F HN -0.050 nan 8.300 nan 0.000 0.562 16 A N 0.708 123.548 122.820 0.033 0.000 2.507 16 A HA 0.189 4.509 4.320 -0.000 0.000 0.235 16 A C 1.427 178.915 177.584 -0.161 0.000 1.070 16 A CA -0.127 51.859 52.037 -0.084 0.000 0.768 16 A CB 0.447 19.397 19.000 -0.084 0.000 1.011 16 A HN 0.200 nan 8.150 nan 0.000 0.502 17 R N -0.141 120.135 120.500 -0.372 0.000 2.297 17 R HA 0.219 4.559 4.340 -0.000 0.000 0.197 17 R C -0.917 175.225 176.300 -0.264 0.000 0.943 17 R CA 0.457 56.336 56.100 -0.370 0.000 1.038 17 R CB -0.924 29.091 30.300 -0.474 0.000 0.957 17 R HN 0.831 nan 8.270 nan 0.000 0.484 18 F N -4.179 115.783 119.950 0.021 0.000 2.791 18 F HA 0.293 4.820 4.527 -0.000 0.000 0.322 18 F C -3.148 172.662 175.800 0.016 0.000 1.117 18 F CA -3.032 54.976 58.000 0.014 0.000 0.953 18 F CB -0.317 38.691 39.000 0.014 0.000 1.254 18 F HN -0.272 nan 8.300 nan 0.000 0.461 19 P HA 0.297 nan 4.420 nan 0.000 0.265 19 P C 0.904 178.366 177.300 0.269 0.000 1.167 19 P CA 2.617 65.835 63.100 0.197 0.000 0.760 19 P CB 0.431 32.213 31.700 0.136 0.000 0.783 20 G N 1.672 110.562 108.800 0.150 0.000 2.225 20 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 20 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 20 G C 0.299 175.270 174.900 0.119 0.000 0.988 20 G CA 0.151 45.337 45.100 0.145 0.000 0.625 20 G HN 0.687 nan 8.290 nan 0.000 0.527 21 D N 2.129 122.551 120.400 0.036 0.000 2.380 21 D HA 0.343 4.983 4.640 -0.000 0.000 0.270 21 D C 1.517 177.790 176.300 -0.044 0.000 1.363 21 D CA 0.924 54.859 54.000 -0.109 0.000 1.057 21 D CB -0.040 40.524 40.800 -0.393 0.000 1.096 21 D HN 0.443 nan 8.370 nan 0.000 0.524 22 T N 0.900 115.453 114.554 -0.001 0.000 3.240 22 T HA 0.511 4.861 4.350 -0.000 0.000 0.248 22 T C 0.804 175.501 174.700 -0.005 0.000 0.929 22 T CA -0.306 61.795 62.100 0.002 0.000 0.939 22 T CB 0.077 68.955 68.868 0.017 0.000 1.114 22 T HN 0.347 nan 8.240 nan 0.000 0.558 23 G N 0.132 108.920 108.800 -0.019 0.000 3.198 23 G HA2 0.155 4.115 3.960 -0.000 0.000 0.228 23 G HA3 0.155 4.115 3.960 -0.000 0.000 0.228 23 G C -0.142 174.747 174.900 -0.019 0.000 1.499 23 G CA -0.132 44.958 45.100 -0.017 0.000 1.104 23 G HN 0.617 nan 8.290 nan 0.000 0.563 24 S N -0.969 114.709 115.700 -0.037 0.000 2.625 24 S HA 0.566 5.036 4.470 -0.000 0.000 0.262 24 S C 1.986 176.589 174.600 0.005 0.000 1.223 24 S CA 1.119 59.302 58.200 -0.029 0.000 0.993 24 S CB 0.733 63.885 63.200 -0.080 0.000 1.051 24 S HN 0.265 nan 8.310 nan 0.000 0.562 25 T N 1.850 116.427 114.554 0.039 0.000 2.770 25 T HA -0.025 4.325 4.350 -0.000 0.000 0.258 25 T C 1.716 176.445 174.700 0.048 0.000 1.039 25 T CA 1.253 63.398 62.100 0.074 0.000 1.143 25 T CB -0.427 68.533 68.868 0.154 0.000 0.866 25 T HN 0.674 nan 8.240 nan 0.000 0.428 26 E N 1.468 121.698 120.200 0.049 0.000 2.077 26 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 26 E C 2.423 179.024 176.600 0.002 0.000 0.989 26 E CA 0.781 57.215 56.400 0.057 0.000 0.800 26 E CB -1.080 28.693 29.700 0.122 0.000 0.746 26 E HN 0.336 nan 8.360 nan 0.000 0.452 27 V N 2.326 122.245 119.914 0.008 0.000 2.220 27 V HA -0.335 3.785 4.120 -0.000 0.000 0.246 27 V C 2.640 178.681 176.094 -0.090 0.000 1.049 27 V CA 2.389 64.672 62.300 -0.028 0.000 1.003 27 V CB -0.952 30.864 31.823 -0.011 0.000 0.634 27 V HN 0.236 nan 8.190 nan 0.000 0.444 28 Q N -0.361 119.406 119.800 -0.055 0.000 2.082 28 Q HA -0.254 4.086 4.340 -0.000 0.000 0.211 28 Q C 2.270 178.218 176.000 -0.086 0.000 1.002 28 Q CA 2.480 58.248 55.803 -0.058 0.000 0.868 28 Q CB -0.712 28.007 28.738 -0.032 0.000 0.931 28 Q HN 0.569 nan 8.270 nan 0.000 0.414 29 V N 1.134 120.998 119.914 -0.084 0.000 2.231 29 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 29 V C 2.301 178.278 176.094 -0.194 0.000 1.054 29 V CA 2.105 64.343 62.300 -0.102 0.000 1.015 29 V CB -1.165 30.617 31.823 -0.069 0.000 0.638 29 V HN 0.508 nan 8.190 nan 0.000 0.444 30 A N -0.914 121.696 122.820 -0.349 0.000 2.019 30 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 30 A C 2.112 179.471 177.584 -0.375 0.000 1.164 30 A CA 1.767 53.450 52.037 -0.591 0.000 0.644 30 A CB -0.472 17.637 19.000 -1.484 0.000 0.805 30 A HN 0.442 nan 8.150 nan 0.000 0.449 31 L N -0.464 120.610 121.223 -0.248 0.000 2.044 31 L HA -0.031 4.309 4.340 -0.000 0.000 0.205 31 L C 2.350 179.154 176.870 -0.110 0.000 1.075 31 L CA 1.482 56.235 54.840 -0.146 0.000 0.747 31 L CB -0.459 41.542 42.059 -0.097 0.000 0.903 31 L HN 0.404 nan 8.230 nan 0.000 0.435 32 L N -1.459 119.703 121.223 -0.101 0.000 1.961 32 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 32 L C 2.354 179.179 176.870 -0.076 0.000 1.072 32 L CA 1.940 56.736 54.840 -0.073 0.000 0.749 32 L CB -1.174 40.848 42.059 -0.061 0.000 0.889 32 L HN 0.251 nan 8.230 nan 0.000 0.432 33 T N 0.638 115.135 114.554 -0.095 0.000 2.602 33 T HA -0.343 4.007 4.350 -0.000 0.000 0.264 33 T C 1.736 176.394 174.700 -0.071 0.000 1.085 33 T CA 2.240 64.288 62.100 -0.086 0.000 1.164 33 T CB -0.658 68.136 68.868 -0.123 0.000 0.860 33 T HN 0.177 nan 8.240 nan 0.000 0.442 34 L N 1.483 122.653 121.223 -0.090 0.000 1.991 34 L HA -0.241 4.099 4.340 -0.000 0.000 0.221 34 L C 2.487 179.335 176.870 -0.037 0.000 1.079 34 L CA 1.973 56.777 54.840 -0.060 0.000 0.778 34 L CB -0.651 41.369 42.059 -0.065 0.000 0.893 34 L HN 0.209 nan 8.230 nan 0.000 0.437 35 R N -0.579 119.897 120.500 -0.039 0.000 2.080 35 R HA -0.163 4.177 4.340 -0.000 0.000 0.236 35 R C 2.344 178.635 176.300 -0.016 0.000 1.137 35 R CA 1.960 58.043 56.100 -0.027 0.000 0.943 35 R CB -0.663 29.619 30.300 -0.032 0.000 0.846 35 R HN 0.445 nan 8.270 nan 0.000 0.431 36 I N 1.502 122.059 120.570 -0.021 0.000 2.113 36 I HA -0.374 3.796 4.170 -0.000 0.000 0.242 36 I C 1.747 177.867 176.117 0.006 0.000 1.064 36 I CA 1.733 63.028 61.300 -0.009 0.000 1.320 36 I CB -0.519 37.470 38.000 -0.019 0.000 1.028 36 I HN 0.335 nan 8.210 nan 0.000 0.406 37 N N -0.071 118.629 118.700 -0.001 0.000 2.309 37 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 37 N C 1.854 177.378 175.510 0.023 0.000 1.018 37 N CA 0.403 53.459 53.050 0.011 0.000 0.876 37 N CB 0.017 38.505 38.487 0.002 0.000 0.972 37 N HN 0.262 nan 8.380 nan 0.000 0.434 38 R N 0.896 121.407 120.500 0.018 0.000 2.153 38 R HA 0.100 4.440 4.340 -0.000 0.000 0.218 38 R C 1.995 178.328 176.300 0.054 0.000 1.072 38 R CA 0.268 56.384 56.100 0.027 0.000 0.990 38 R CB -0.328 29.976 30.300 0.006 0.000 0.889 38 R HN 0.335 nan 8.270 nan 0.000 0.452 39 L N -0.368 120.889 121.223 0.056 0.000 2.130 39 L HA -0.049 4.291 4.340 -0.000 0.000 0.200 39 L C 2.249 179.198 176.870 0.131 0.000 1.075 39 L CA 0.716 55.617 54.840 0.102 0.000 0.768 39 L CB -0.402 41.696 42.059 0.065 0.000 0.933 39 L HN 0.117 nan 8.230 nan 0.000 0.451 40 S N 0.143 115.892 115.700 0.082 0.000 2.390 40 S HA -0.358 4.112 4.470 -0.000 0.000 0.234 40 S C 1.781 176.429 174.600 0.079 0.000 1.063 40 S CA 2.395 60.640 58.200 0.076 0.000 1.108 40 S CB -0.217 63.013 63.200 0.050 0.000 0.975 40 S HN 0.479 nan 8.310 nan 0.000 0.442 41 E N -0.052 120.194 120.200 0.077 0.000 2.038 41 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 41 E C 1.880 178.540 176.600 0.099 0.000 1.000 41 E CA 1.922 58.367 56.400 0.075 0.000 0.803 41 E CB -0.562 29.181 29.700 0.071 0.000 0.750 41 E HN 0.797 nan 8.360 nan 0.000 0.448 42 H N 0.264 119.365 119.070 0.053 0.000 2.267 42 H HA -0.202 4.354 4.556 0.000 0.000 0.291 42 H C 1.960 177.358 175.328 0.116 0.000 1.094 42 H CA 2.451 58.541 56.048 0.069 0.000 1.227 42 H CB -0.695 29.074 29.762 0.012 0.000 1.351 42 H HN 0.219 nan 8.280 nan 0.000 0.483 43 L N 0.161 121.269 121.223 -0.192 0.000 2.021 43 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 43 L C 2.578 179.383 176.870 -0.109 0.000 1.074 43 L CA 2.090 56.807 54.840 -0.204 0.000 0.760 43 L CB -0.508 41.560 42.059 0.014 0.000 0.889 43 L HN 0.361 nan 8.230 nan 0.000 0.433 44 K N -0.734 119.645 120.400 -0.035 0.000 2.442 44 K HA -0.146 4.174 4.320 -0.000 0.000 0.200 44 K C 1.737 178.313 176.600 -0.040 0.000 1.045 44 K CA 0.849 57.123 56.287 -0.021 0.000 0.937 44 K CB -0.062 32.440 32.500 0.003 0.000 0.757 44 K HN 0.228 nan 8.250 nan 0.000 0.474 45 V N -0.401 119.485 119.914 -0.047 0.000 2.521 45 V HA -0.059 4.061 4.120 -0.000 0.000 0.239 45 V C 0.172 176.141 176.094 -0.209 0.000 1.053 45 V CA 0.747 62.994 62.300 -0.088 0.000 1.073 45 V CB -0.138 31.689 31.823 0.005 0.000 0.746 45 V HN 0.193 nan 8.190 nan 0.000 0.476 46 H N 0.744 119.681 119.070 -0.222 0.000 2.746 46 H HA 0.371 4.927 4.556 0.000 0.000 0.269 46 H C 0.718 175.912 175.328 -0.224 0.000 1.248 46 H CA -0.283 55.645 56.048 -0.200 0.000 1.258 46 H CB 0.394 30.031 29.762 -0.208 0.000 1.441 46 H HN 0.221 nan 8.280 nan 0.000 0.508 47 K N 1.357 121.714 120.400 -0.071 0.000 2.361 47 K HA 0.019 4.339 4.320 -0.000 0.000 0.196 47 K C 1.099 177.627 176.600 -0.120 0.000 1.039 47 K CA 0.360 56.607 56.287 -0.067 0.000 1.001 47 K CB 0.427 32.904 32.500 -0.037 0.000 0.795 47 K HN 0.153 nan 8.250 nan 0.000 0.495 48 K N 1.111 121.400 120.400 -0.185 0.000 2.459 48 K HA -0.020 4.300 4.320 -0.000 0.000 0.193 48 K C 0.154 176.343 176.600 -0.685 0.000 1.030 48 K CA 0.440 56.473 56.287 -0.422 0.000 1.026 48 K CB -0.094 32.302 32.500 -0.173 0.000 0.809 48 K HN 0.056 nan 8.250 nan 0.000 0.504 49 D N 1.377 121.592 120.400 -0.309 0.000 2.455 49 D HA -0.035 4.605 4.640 -0.000 0.000 0.234 49 D C 0.738 177.009 176.300 -0.049 0.000 1.224 49 D CA 0.222 54.162 54.000 -0.099 0.000 0.999 49 D CB 0.131 40.966 40.800 0.058 0.000 1.072 49 D HN 0.091 nan 8.370 nan 0.000 0.514 50 H N 2.215 121.380 119.070 0.159 0.000 2.431 50 H HA -0.021 4.535 4.556 -0.000 0.000 0.295 50 H C 1.285 176.672 175.328 0.099 0.000 1.038 50 H CA 0.762 56.861 56.048 0.086 0.000 1.360 50 H CB -0.158 29.576 29.762 -0.047 0.000 1.433 50 H HN 0.557 nan 8.280 nan 0.000 0.536 51 H N 0.814 119.995 119.070 0.185 0.000 2.321 51 H HA -0.112 4.444 4.556 -0.000 0.000 0.295 51 H C 2.313 177.708 175.328 0.112 0.000 1.102 51 H CA 1.953 58.076 56.048 0.124 0.000 1.266 51 H CB -0.154 29.653 29.762 0.075 0.000 1.363 51 H HN 0.147 nan 8.280 nan 0.000 0.492 52 S N -0.632 115.218 115.700 0.251 0.000 2.447 52 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 52 S C 1.954 176.655 174.600 0.169 0.000 1.006 52 S CA 0.867 59.172 58.200 0.175 0.000 0.957 52 S CB -0.225 63.086 63.200 0.185 0.000 0.773 52 S HN 0.619 nan 8.310 nan 0.000 0.507 53 H N 1.790 120.933 119.070 0.121 0.000 2.423 53 H HA 0.057 4.613 4.556 -0.000 0.000 0.297 53 H C 2.393 177.757 175.328 0.060 0.000 1.075 53 H CA 1.300 57.406 56.048 0.096 0.000 1.342 53 H CB -0.070 29.767 29.762 0.125 0.000 1.395 53 H HN 0.307 nan 8.280 nan 0.000 0.530 54 R N 0.282 120.800 120.500 0.029 0.000 2.082 54 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 54 R C 2.653 178.907 176.300 -0.077 0.000 1.136 54 R CA 1.732 57.809 56.100 -0.038 0.000 0.935 54 R CB -0.826 29.485 30.300 0.020 0.000 0.842 54 R HN 0.400 nan 8.270 nan 0.000 0.430 55 G N 1.615 110.403 108.800 -0.020 0.000 2.624 55 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.221 55 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.221 55 G C 1.350 176.213 174.900 -0.062 0.000 1.169 55 G CA 1.265 46.351 45.100 -0.024 0.000 0.771 55 G HN 0.355 nan 8.290 nan 0.000 0.598 56 L N 0.518 121.686 121.223 -0.093 0.000 1.956 56 L HA -0.080 4.260 4.340 -0.000 0.000 0.216 56 L C 2.935 179.715 176.870 -0.151 0.000 1.073 56 L CA 1.732 56.501 54.840 -0.118 0.000 0.762 56 L CB -0.505 41.467 42.059 -0.145 0.000 0.889 56 L HN 0.296 nan 8.230 nan 0.000 0.433 57 L N -1.458 119.611 121.223 -0.258 0.000 2.051 57 L HA -0.336 4.004 4.340 -0.000 0.000 0.214 57 L C 2.578 179.392 176.870 -0.095 0.000 1.076 57 L CA 1.972 56.701 54.840 -0.184 0.000 0.758 57 L CB -0.699 41.236 42.059 -0.207 0.000 0.890 57 L HN 0.428 nan 8.230 nan 0.000 0.433 58 M N -1.010 118.541 119.600 -0.081 0.000 2.066 58 M HA -0.250 4.230 4.480 -0.000 0.000 0.259 58 M C 2.476 178.752 176.300 -0.041 0.000 1.074 58 M CA 1.922 57.193 55.300 -0.048 0.000 1.114 58 M CB -0.503 32.074 32.600 -0.038 0.000 1.306 58 M HN 0.202 nan 8.290 nan 0.000 0.411 59 M N 0.040 119.614 119.600 -0.043 0.000 2.103 59 M HA -0.239 4.241 4.480 -0.000 0.000 0.255 59 M C 2.178 178.458 176.300 -0.033 0.000 1.074 59 M CA 1.585 56.863 55.300 -0.036 0.000 1.090 59 M CB -0.864 31.714 32.600 -0.037 0.000 1.325 59 M HN 0.152 nan 8.290 nan 0.000 0.403 60 V N 0.177 120.067 119.914 -0.040 0.000 2.332 60 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 60 V C 2.573 178.656 176.094 -0.019 0.000 1.055 60 V CA 2.210 64.492 62.300 -0.030 0.000 1.038 60 V CB -1.837 29.963 31.823 -0.038 0.000 0.651 60 V HN 0.663 nan 8.190 nan 0.000 0.450 61 G N -0.939 107.848 108.800 -0.022 0.000 2.453 61 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.215 61 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.215 61 G C 1.485 176.382 174.900 -0.005 0.000 1.201 61 G CA 1.138 46.231 45.100 -0.012 0.000 0.784 61 G HN 0.522 nan 8.290 nan 0.000 0.545 62 Q N 0.092 119.886 119.800 -0.011 0.000 2.082 62 Q HA -0.232 4.108 4.340 -0.000 0.000 0.211 62 Q C 2.539 178.540 176.000 0.002 0.000 1.002 62 Q CA 2.378 58.176 55.803 -0.008 0.000 0.868 62 Q CB -0.300 28.428 28.738 -0.017 0.000 0.931 62 Q HN 0.508 nan 8.270 nan 0.000 0.414 63 R N -0.409 120.091 120.500 -0.001 0.000 2.113 63 R HA -0.204 4.136 4.340 -0.000 0.000 0.244 63 R C 2.497 178.819 176.300 0.036 0.000 1.142 63 R CA 1.884 57.989 56.100 0.009 0.000 0.953 63 R CB -0.234 30.063 30.300 -0.005 0.000 0.860 63 R HN 0.199 nan 8.270 nan 0.000 0.438 64 R N 0.404 120.925 120.500 0.035 0.000 2.090 64 R HA -0.104 4.236 4.340 -0.000 0.000 0.228 64 R C 2.196 178.528 176.300 0.054 0.000 1.110 64 R CA 1.434 57.566 56.100 0.054 0.000 0.973 64 R CB -0.215 30.109 30.300 0.040 0.000 0.869 64 R HN 0.155 nan 8.270 nan 0.000 0.440 65 R N 0.071 120.593 120.500 0.036 0.000 2.105 65 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 65 R C 2.057 178.392 176.300 0.058 0.000 1.135 65 R CA 1.281 57.401 56.100 0.034 0.000 0.967 65 R CB -0.164 30.143 30.300 0.013 0.000 0.861 65 R HN 0.108 nan 8.270 nan 0.000 0.442 66 L N -0.195 121.067 121.223 0.064 0.000 2.102 66 L HA -0.001 4.339 4.340 -0.000 0.000 0.202 66 L C 2.000 178.967 176.870 0.162 0.000 1.076 66 L CA 1.302 56.203 54.840 0.102 0.000 0.761 66 L CB -0.515 41.584 42.059 0.066 0.000 0.921 66 L HN 0.196 nan 8.230 nan 0.000 0.444 67 L N -0.668 120.641 121.223 0.142 0.000 2.127 67 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 67 L C 2.632 179.585 176.870 0.138 0.000 1.089 67 L CA 1.219 56.185 54.840 0.210 0.000 0.757 67 L CB -0.592 41.625 42.059 0.265 0.000 0.899 67 L HN 0.351 nan 8.230 nan 0.000 0.434 68 R N -0.897 119.652 120.500 0.083 0.000 2.189 68 R HA -0.218 4.122 4.340 -0.000 0.000 0.223 68 R C 2.292 178.603 176.300 0.020 0.000 1.092 68 R CA 1.223 57.325 56.100 0.004 0.000 0.989 68 R CB -0.132 30.181 30.300 0.022 0.000 0.876 68 R HN 0.284 nan 8.270 nan 0.000 0.457 69 Y N 0.506 120.795 120.300 -0.018 0.000 2.177 69 Y HA -0.136 4.414 4.550 0.000 0.000 0.291 69 Y C 1.794 177.692 175.900 -0.004 0.000 1.117 69 Y CA 1.119 59.212 58.100 -0.012 0.000 1.114 69 Y CB -0.531 37.931 38.460 0.004 0.000 1.017 69 Y HN 0.076 nan 8.280 nan 0.000 0.505 70 L N 1.186 122.401 121.223 -0.015 0.000 2.261 70 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 70 L C 2.115 178.950 176.870 -0.059 0.000 1.114 70 L CA 2.261 57.076 54.840 -0.042 0.000 0.777 70 L CB -1.029 41.123 42.059 0.154 0.000 0.910 70 L HN 0.583 nan 8.230 nan 0.000 0.440 71 Q N -1.156 118.545 119.800 -0.166 0.000 2.339 71 Q HA -0.126 4.214 4.340 -0.000 0.000 0.205 71 Q C 2.273 178.088 176.000 -0.307 0.000 0.925 71 Q CA 0.420 55.965 55.803 -0.430 0.000 0.898 71 Q CB 0.150 28.187 28.738 -1.169 0.000 1.013 71 Q HN 0.538 nan 8.270 nan 0.000 0.504 72 R N 0.476 120.815 120.500 -0.267 0.000 2.061 72 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 72 R C 1.429 177.587 176.300 -0.237 0.000 1.140 72 R CA 1.717 57.686 56.100 -0.218 0.000 0.940 72 R CB 0.149 30.349 30.300 -0.167 0.000 0.839 72 R HN 0.144 nan 8.270 nan 0.000 0.429 73 E N 0.070 120.044 120.200 -0.377 0.000 2.502 73 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 73 E C -0.518 175.969 176.600 -0.188 0.000 1.062 73 E CA 0.422 56.629 56.400 -0.323 0.000 0.867 73 E CB 0.457 29.832 29.700 -0.542 0.000 0.888 73 E HN 0.337 nan 8.360 nan 0.000 0.510 74 D N -0.035 120.277 120.400 -0.147 0.000 2.668 74 D HA 0.028 4.668 4.640 -0.000 0.000 0.234 74 D C -2.319 173.975 176.300 -0.010 0.000 1.349 74 D CA -1.066 52.899 54.000 -0.058 0.000 0.889 74 D CB 1.091 41.872 40.800 -0.031 0.000 1.520 74 D HN -0.165 nan 8.370 nan 0.000 0.521 75 P HA -0.091 nan 4.420 nan 0.000 0.236 75 P C 0.659 178.004 177.300 0.075 0.000 1.172 75 P CA 0.720 63.824 63.100 0.007 0.000 0.759 75 P CB 0.788 32.475 31.700 -0.021 0.000 0.843 76 E N 1.899 122.139 120.200 0.067 0.000 2.098 76 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 76 E C 1.980 178.629 176.600 0.080 0.000 0.955 76 E CA 0.323 56.762 56.400 0.065 0.000 0.936 76 E CB -0.745 28.977 29.700 0.035 0.000 1.054 76 E HN -0.028 nan 8.360 nan 0.000 0.482 77 R N 0.546 121.085 120.500 0.064 0.000 2.421 77 R HA -0.133 4.207 4.340 -0.000 0.000 0.208 77 R C 1.516 177.864 176.300 0.080 0.000 1.103 77 R CA 0.874 57.007 56.100 0.056 0.000 1.065 77 R CB -0.734 29.593 30.300 0.045 0.000 0.839 77 R HN 0.319 nan 8.270 nan 0.000 0.480 78 Y N 2.386 122.684 120.300 -0.002 0.000 2.153 78 Y HA -0.043 4.507 4.550 -0.000 0.000 0.289 78 Y C 2.118 178.024 175.900 0.011 0.000 1.119 78 Y CA 1.200 59.300 58.100 -0.001 0.000 1.116 78 Y CB -0.092 38.360 38.460 -0.013 0.000 1.004 78 Y HN -0.068 nan 8.280 nan 0.000 0.501 79 R N 0.732 121.184 120.500 -0.080 0.000 2.096 79 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 79 R C 2.490 178.715 176.300 -0.125 0.000 1.139 79 R CA 1.323 57.335 56.100 -0.146 0.000 0.952 79 R CB -1.099 29.193 30.300 -0.013 0.000 0.854 79 R HN 0.452 nan 8.270 nan 0.000 0.436 80 A N 2.144 124.934 122.820 -0.051 0.000 1.859 80 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 80 A C 2.199 179.770 177.584 -0.022 0.000 1.242 80 A CA 1.895 53.917 52.037 -0.025 0.000 0.661 80 A CB -0.916 18.085 19.000 0.003 0.000 0.842 80 A HN 0.300 nan 8.150 nan 0.000 0.455 81 L N -0.465 120.750 121.223 -0.013 0.000 2.079 81 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 81 L C 2.271 179.119 176.870 -0.037 0.000 1.081 81 L CA 1.969 56.830 54.840 0.035 0.000 0.752 81 L CB -0.396 41.682 42.059 0.031 0.000 0.896 81 L HN 0.512 nan 8.230 nan 0.000 0.433 82 I N -0.819 119.638 120.570 -0.188 0.000 2.179 82 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 82 I C 2.465 178.514 176.117 -0.113 0.000 1.088 82 I CA 1.641 62.800 61.300 -0.235 0.000 1.357 82 I CB 0.061 37.768 38.000 -0.487 0.000 1.051 82 I HN 0.433 nan 8.210 nan 0.000 0.409 83 E N 1.177 121.326 120.200 -0.085 0.000 2.046 83 E HA -0.277 4.073 4.350 -0.000 0.000 0.190 83 E C 2.041 178.643 176.600 0.004 0.000 0.982 83 E CA 1.386 57.763 56.400 -0.038 0.000 0.800 83 E CB -0.184 29.496 29.700 -0.034 0.000 0.756 83 E HN 0.050 nan 8.360 nan 0.000 0.449 84 K N -0.234 120.184 120.400 0.030 0.000 2.242 84 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 84 K C 1.429 178.119 176.600 0.151 0.000 1.045 84 K CA 1.593 57.935 56.287 0.091 0.000 0.930 84 K CB -0.139 32.464 32.500 0.172 0.000 0.726 84 K HN 0.316 nan 8.250 nan 0.000 0.462 85 L N -2.145 119.136 121.223 0.096 0.000 2.920 85 L HA 0.291 4.631 4.340 -0.000 0.000 0.257 85 L C 0.384 177.261 176.870 0.011 0.000 1.150 85 L CA -0.069 54.806 54.840 0.058 0.000 0.959 85 L CB 0.547 42.605 42.059 -0.001 0.000 1.321 85 L HN 0.281 nan 8.230 nan 0.000 0.555 86 G N 2.248 111.046 108.800 -0.005 0.000 2.402 86 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.241 86 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.241 86 G C -0.373 174.514 174.900 -0.023 0.000 0.871 86 G CA 0.267 45.358 45.100 -0.015 0.000 1.232 86 G HN 0.237 nan 8.290 nan 0.000 0.369 87 I N 0.771 121.316 120.570 -0.040 0.000 3.767 87 I HA 0.612 4.782 4.170 -0.000 0.000 0.276 87 I C 0.561 176.664 176.117 -0.023 0.000 1.128 87 I CA -1.579 59.701 61.300 -0.034 0.000 1.212 87 I CB 0.702 38.673 38.000 -0.049 0.000 1.369 87 I HN 0.326 nan 8.210 nan 0.000 0.459 88 R N 1.805 122.302 120.500 -0.005 0.000 2.032 88 R HA -0.128 4.212 4.340 -0.000 0.000 0.322 88 R C -0.446 175.865 176.300 0.019 0.000 1.173 88 R CA 0.641 56.755 56.100 0.023 0.000 1.133 88 R CB -1.979 28.351 30.300 0.051 0.000 3.148 88 R HN 0.993 nan 8.270 nan 0.000 0.502 89 G N 0.000 108.812 108.800 0.020 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.110 45.100 0.017 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925