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 2o6g_1_F DATA FIRST_RESID 4 DATA SEQUENCE PKPRILPWLV SQLDLGQLEG VAWVNKSRTR FRIPWKHGLR QDAQQEDFGI DATA SEQUENCE FQAWAEATGA YVPGRDKPDL PTWKRNFRSA LNRKEGLRLA EDRSKDPHDP DATA SEQUENCE HKIYEFVN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.294 177.300 -0.010 0.000 1.155 4 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 4 P CB 0.000 31.704 31.700 0.006 0.000 0.726 5 K N 1.578 121.960 120.400 -0.030 0.000 7.036 5 K HA -0.070 4.250 4.320 0.000 0.000 0.759 5 K C -2.555 174.038 176.600 -0.011 0.000 2.417 5 K CA 0.148 56.401 56.287 -0.057 0.000 1.750 5 K CB -0.534 31.927 32.500 -0.065 0.000 1.984 5 K HN 0.095 nan 8.250 nan 0.000 0.300 6 P HA 0.142 nan 4.420 nan 0.000 0.271 6 P C -0.705 176.724 177.300 0.215 0.000 1.218 6 P CA -0.300 62.868 63.100 0.113 0.000 0.780 6 P CB 0.623 32.395 31.700 0.121 0.000 0.901 7 R N 1.686 122.328 120.500 0.237 0.000 2.404 7 R HA 0.322 4.662 4.340 0.000 0.000 0.291 7 R C 1.277 177.734 176.300 0.262 0.000 1.025 7 R CA -0.400 55.835 56.100 0.224 0.000 0.991 7 R CB -0.173 30.204 30.300 0.129 0.000 1.053 7 R HN 0.507 nan 8.270 nan 0.000 0.479 8 I N 2.162 122.798 120.570 0.110 0.000 2.226 8 I HA -0.276 3.894 4.170 0.000 0.000 0.245 8 I C 1.131 177.227 176.117 -0.036 0.000 1.100 8 I CA 1.443 62.590 61.300 -0.254 0.000 1.374 8 I CB 0.150 37.731 38.000 -0.697 0.000 1.057 8 I HN 0.579 nan 8.210 nan 0.000 0.413 9 L N 0.694 121.914 121.223 -0.006 0.000 2.056 9 L HA -0.112 4.228 4.340 0.000 0.000 0.207 9 L C -0.359 176.547 176.870 0.061 0.000 1.078 9 L CA 1.318 56.173 54.840 0.024 0.000 0.749 9 L CB -2.018 40.038 42.059 -0.004 0.000 0.901 9 L HN 0.216 nan 8.230 nan 0.000 0.433 10 P HA -0.194 nan 4.420 nan 0.000 0.217 10 P C 1.172 178.553 177.300 0.135 0.000 1.151 10 P CA 1.109 64.265 63.100 0.094 0.000 0.828 10 P CB -0.075 31.686 31.700 0.102 0.000 0.788 11 W N 0.008 121.325 121.300 0.029 0.000 2.358 11 W HA -0.118 4.542 4.660 0.000 0.000 0.303 11 W C 1.945 178.463 176.519 -0.002 0.000 1.208 11 W CA 1.181 58.565 57.345 0.064 0.000 1.274 11 W CB -0.840 28.742 29.460 0.203 0.000 1.138 11 W HN -0.194 nan 8.180 nan 0.000 0.515 12 L N -0.077 121.155 121.223 0.015 0.000 2.056 12 L HA -0.199 4.141 4.340 0.000 0.000 0.207 12 L C 2.174 178.801 176.870 -0.406 0.000 1.078 12 L CA 1.546 56.212 54.840 -0.289 0.000 0.749 12 L CB -0.875 41.105 42.059 -0.132 0.000 0.901 12 L HN -0.120 nan 8.230 nan 0.000 0.433 13 V N -1.058 118.747 119.914 -0.181 0.000 2.407 13 V HA -0.292 3.828 4.120 0.000 0.000 0.248 13 V C 2.710 178.713 176.094 -0.150 0.000 1.055 13 V CA 1.912 64.162 62.300 -0.083 0.000 1.049 13 V CB -0.315 31.585 31.823 0.129 0.000 0.662 13 V HN 0.480 nan 8.190 nan 0.000 0.455 14 S N -0.922 114.665 115.700 -0.188 0.000 2.368 14 S HA -0.228 4.242 4.470 0.000 0.000 0.225 14 S C 2.064 176.479 174.600 -0.310 0.000 1.030 14 S CA 1.394 59.479 58.200 -0.192 0.000 0.999 14 S CB -0.187 62.907 63.200 -0.177 0.000 0.844 14 S HN 0.605 nan 8.310 nan 0.000 0.459 15 Q N 0.911 120.395 119.800 -0.527 0.000 2.124 15 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 15 Q C 2.309 178.045 176.000 -0.440 0.000 0.977 15 Q CA 1.084 56.564 55.803 -0.539 0.000 0.850 15 Q CB -0.739 27.534 28.738 -0.776 0.000 0.901 15 Q HN 0.539 nan 8.270 nan 0.000 0.429 16 L N 0.855 121.752 121.223 -0.544 0.000 2.046 16 L HA -0.203 4.137 4.340 0.000 0.000 0.208 16 L C 1.906 178.524 176.870 -0.420 0.000 1.077 16 L CA 1.169 55.584 54.840 -0.707 0.000 0.747 16 L CB -0.422 40.814 42.059 -1.372 0.000 0.896 16 L HN 0.145 nan 8.230 nan 0.000 0.432 17 D N -0.190 120.114 120.400 -0.161 0.000 2.117 17 D HA -0.133 4.507 4.640 0.000 0.000 0.198 17 D C 2.315 178.608 176.300 -0.012 0.000 0.982 17 D CA 0.873 54.908 54.000 0.059 0.000 0.828 17 D CB 0.036 40.912 40.800 0.127 0.000 0.967 17 D HN 0.129 nan 8.370 nan 0.000 0.464 18 L N 0.354 121.527 121.223 -0.084 0.000 2.093 18 L HA -0.025 4.315 4.340 0.000 0.000 0.208 18 L C 1.369 178.190 176.870 -0.082 0.000 1.085 18 L CA 1.412 56.206 54.840 -0.077 0.000 0.755 18 L CB -1.360 40.636 42.059 -0.105 0.000 0.904 18 L HN 0.186 nan 8.230 nan 0.000 0.435 19 G N -0.001 108.721 108.800 -0.129 0.000 2.323 19 G HA2 -0.353 3.607 3.960 0.000 0.000 0.292 19 G HA3 -0.353 3.607 3.960 0.000 0.000 0.292 19 G C 0.820 175.660 174.900 -0.099 0.000 1.040 19 G CA 0.908 45.936 45.100 -0.119 0.000 0.942 19 G HN 0.350 nan 8.290 nan 0.000 0.506 20 Q N -0.614 119.116 119.800 -0.117 0.000 2.008 20 Q HA 0.301 4.641 4.340 0.000 0.000 0.196 20 Q C 1.972 177.918 176.000 -0.090 0.000 0.973 20 Q CA 0.835 56.584 55.803 -0.089 0.000 0.826 20 Q CB -0.105 28.581 28.738 -0.087 0.000 0.894 20 Q HN 0.702 nan 8.270 nan 0.000 0.439 21 L N 1.692 122.843 121.223 -0.120 0.000 2.483 21 L HA 0.059 4.399 4.340 0.000 0.000 0.275 21 L C 0.119 176.923 176.870 -0.110 0.000 1.220 21 L CA 0.211 54.981 54.840 -0.117 0.000 0.833 21 L CB 0.354 42.318 42.059 -0.158 0.000 1.102 21 L HN 0.255 nan 8.230 nan 0.000 0.490 22 E N 0.662 120.807 120.200 -0.091 0.000 2.191 22 E HA 0.375 4.725 4.350 0.000 0.000 0.278 22 E C 0.574 177.122 176.600 -0.087 0.000 0.972 22 E CA 0.154 56.507 56.400 -0.077 0.000 0.804 22 E CB 1.576 31.245 29.700 -0.051 0.000 1.110 22 E HN 0.819 nan 8.360 nan 0.000 0.394 23 G N 1.566 110.317 108.800 -0.081 0.000 2.176 23 G HA2 -0.251 3.709 3.960 0.000 0.000 0.253 23 G HA3 -0.251 3.709 3.960 0.000 0.000 0.253 23 G C 0.031 174.890 174.900 -0.069 0.000 0.979 23 G CA -0.032 45.021 45.100 -0.079 0.000 0.641 23 G HN 0.374 nan 8.290 nan 0.000 0.530 24 V N 0.541 120.395 119.914 -0.100 0.000 2.340 24 V HA 0.849 4.969 4.120 0.000 0.000 0.277 24 V C 0.356 176.351 176.094 -0.166 0.000 1.017 24 V CA 0.179 62.401 62.300 -0.131 0.000 0.820 24 V CB 0.597 32.296 31.823 -0.207 0.000 1.028 24 V HN 1.591 nan 8.190 nan 0.000 0.436 25 A N 3.197 125.944 122.820 -0.121 0.000 2.564 25 A HA 0.747 5.067 4.320 0.000 0.000 0.291 25 A C -1.764 175.811 177.584 -0.015 0.000 1.102 25 A CA -0.832 51.117 52.037 -0.146 0.000 0.660 25 A CB 0.820 19.791 19.000 -0.048 0.000 1.283 25 A HN 0.583 nan 8.150 nan 0.000 0.430 26 W N 0.789 122.124 121.300 0.059 0.000 2.303 26 W HA 0.388 5.048 4.660 -0.000 0.000 0.318 26 W C 0.967 177.526 176.519 0.066 0.000 1.362 26 W CA 0.021 57.420 57.345 0.090 0.000 1.234 26 W CB 1.206 30.704 29.460 0.064 0.000 1.248 26 W HN 0.639 nan 8.180 nan 0.000 0.546 27 V N 1.907 122.044 119.914 0.372 0.000 2.955 27 V HA 0.355 4.475 4.120 0.000 0.000 0.379 27 V C -0.263 175.916 176.094 0.140 0.000 1.288 27 V CA -0.377 62.040 62.300 0.195 0.000 1.358 27 V CB -0.718 31.193 31.823 0.147 0.000 1.406 27 V HN 0.655 nan 8.190 nan 0.000 0.569 28 N N 0.781 119.564 118.700 0.138 0.000 2.647 28 N HA 0.215 4.955 4.740 0.000 0.000 0.259 28 N C 0.132 175.639 175.510 -0.006 0.000 1.098 28 N CA -0.442 52.635 53.050 0.046 0.000 0.984 28 N CB 2.276 40.776 38.487 0.022 0.000 1.683 28 N HN -0.026 nan 8.380 nan 0.000 0.501 29 K N 0.814 121.200 120.400 -0.023 0.000 2.288 29 K HA 0.024 4.344 4.320 0.000 0.000 0.201 29 K C 1.486 178.024 176.600 -0.104 0.000 1.048 29 K CA 1.223 57.482 56.287 -0.047 0.000 0.956 29 K CB -0.113 32.372 32.500 -0.025 0.000 0.746 29 K HN 0.667 nan 8.250 nan 0.000 0.461 30 S N 0.054 115.687 115.700 -0.113 0.000 2.496 30 S HA 0.028 4.498 4.470 0.000 0.000 0.224 30 S C 0.000 174.449 174.600 -0.253 0.000 0.996 30 S CA -0.201 57.918 58.200 -0.136 0.000 0.927 30 S CB -0.124 63.024 63.200 -0.086 0.000 0.774 30 S HN 0.302 nan 8.310 nan 0.000 0.524 31 R N -0.130 120.146 120.500 -0.374 0.000 2.598 31 R HA -0.101 4.239 4.340 0.000 0.000 0.323 31 R C 0.060 176.016 176.300 -0.574 0.000 0.993 31 R CA 0.699 56.291 56.100 -0.847 0.000 0.724 31 R CB -2.344 27.265 30.300 -1.152 0.000 2.060 31 R HN 0.521 nan 8.270 nan 0.000 0.470 32 T N -0.591 113.809 114.554 -0.258 0.000 3.200 32 T HA 0.160 4.510 4.350 0.000 0.000 0.259 32 T C -0.099 174.620 174.700 0.031 0.000 0.855 32 T CA 0.075 62.181 62.100 0.011 0.000 0.865 32 T CB 0.497 69.382 68.868 0.029 0.000 1.270 32 T HN 0.388 nan 8.240 nan 0.000 0.563 33 R N 1.047 121.601 120.500 0.089 0.000 2.589 33 R HA 0.691 5.031 4.340 0.000 0.000 0.293 33 R C -1.270 175.214 176.300 0.307 0.000 0.963 33 R CA -0.761 55.358 56.100 0.032 0.000 0.905 33 R CB 1.350 31.649 30.300 -0.001 0.000 1.144 33 R HN 0.356 nan 8.270 nan 0.000 0.459 34 F N -0.927 119.123 119.950 0.165 0.000 2.613 34 F HA 0.597 5.124 4.527 0.000 0.000 0.310 34 F C -0.869 174.999 175.800 0.114 0.000 1.085 34 F CA -1.641 56.441 58.000 0.136 0.000 0.945 34 F CB 1.131 40.065 39.000 -0.110 0.000 1.298 34 F HN 0.416 nan 8.300 nan 0.000 0.455 35 R N 2.572 123.307 120.500 0.392 0.000 2.668 35 R HA 0.865 5.205 4.340 0.000 0.000 0.279 35 R C -1.635 174.898 176.300 0.388 0.000 0.976 35 R CA -0.809 55.501 56.100 0.350 0.000 0.978 35 R CB 1.847 32.283 30.300 0.227 0.000 1.133 35 R HN 0.689 nan 8.270 nan 0.000 0.484 36 I N 2.121 122.948 120.570 0.428 0.000 2.548 36 I HA 0.341 4.511 4.170 0.000 0.000 0.287 36 I C -2.497 173.850 176.117 0.382 0.000 1.103 36 I CA -2.811 58.718 61.300 0.381 0.000 1.049 36 I CB 1.955 40.365 38.000 0.683 0.000 1.232 36 I HN 0.528 nan 8.210 nan 0.000 0.429 37 P HA 0.007 nan 4.420 nan 0.000 0.271 37 P C -0.166 177.302 177.300 0.281 0.000 1.238 37 P CA 0.212 63.392 63.100 0.134 0.000 0.794 37 P CB 0.655 32.310 31.700 -0.076 0.000 0.959 38 W N 1.124 122.440 121.300 0.027 0.000 0.509 38 W HA 0.108 4.768 4.660 0.000 0.000 0.290 38 W C -0.633 175.894 176.519 0.014 0.000 0.775 38 W CA -0.254 57.123 57.345 0.054 0.000 1.215 38 W CB 0.096 29.634 29.460 0.130 0.000 1.013 38 W HN 0.258 nan 8.180 nan 0.000 0.482 39 K N 2.449 122.894 120.400 0.075 0.000 2.436 39 K HA -0.065 4.255 4.320 0.000 0.000 0.282 39 K C 0.697 177.371 176.600 0.124 0.000 1.044 39 K CA 0.172 56.530 56.287 0.119 0.000 1.028 39 K CB 0.363 32.917 32.500 0.090 0.000 0.919 39 K HN 0.091 nan 8.250 nan 0.000 0.474 40 H N 3.650 122.808 119.070 0.146 0.000 2.948 40 H HA -0.057 4.499 4.556 0.000 0.000 0.351 40 H C 1.059 176.501 175.328 0.190 0.000 1.079 40 H CA 1.378 57.525 56.048 0.165 0.000 1.407 40 H CB 1.190 31.043 29.762 0.152 0.000 1.373 40 H HN 0.919 nan 8.280 nan 0.000 0.605 41 G N 4.392 113.203 108.800 0.019 0.000 2.442 41 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 41 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 41 G C 1.914 176.978 174.900 0.273 0.000 1.141 41 G CA 0.655 45.884 45.100 0.214 0.000 0.763 41 G HN 0.630 nan 8.290 nan 0.000 0.554 42 L N -0.107 121.386 121.223 0.450 0.000 2.291 42 L HA 0.100 4.440 4.340 0.000 0.000 0.214 42 L C 1.556 178.527 176.870 0.169 0.000 1.120 42 L CA -0.074 54.917 54.840 0.253 0.000 0.799 42 L CB -0.135 42.052 42.059 0.214 0.000 0.925 42 L HN 0.094 nan 8.230 nan 0.000 0.446 43 R N 0.669 121.289 120.500 0.199 0.000 2.585 43 R HA -0.069 4.271 4.340 0.000 0.000 0.275 43 R C 1.288 177.651 176.300 0.105 0.000 1.018 43 R CA -0.292 55.884 56.100 0.126 0.000 1.072 43 R CB 0.497 30.879 30.300 0.137 0.000 0.953 43 R HN 0.183 nan 8.270 nan 0.000 0.419 44 Q N 2.107 121.949 119.800 0.070 0.000 2.135 44 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 44 Q C 0.848 176.884 176.000 0.059 0.000 0.981 44 Q CA 1.615 57.451 55.803 0.054 0.000 0.856 44 Q CB -0.141 28.619 28.738 0.036 0.000 0.902 44 Q HN 0.713 nan 8.270 nan 0.000 0.425 45 D N 0.117 120.556 120.400 0.066 0.000 2.338 45 D HA 0.117 4.757 4.640 0.000 0.000 0.239 45 D C -0.151 176.207 176.300 0.096 0.000 1.095 45 D CA 0.131 54.171 54.000 0.068 0.000 0.888 45 D CB -0.101 40.733 40.800 0.058 0.000 0.899 45 D HN 0.040 nan 8.370 nan 0.000 0.525 46 A N 0.714 123.607 122.820 0.121 0.000 2.260 46 A HA 0.391 4.711 4.320 0.000 0.000 0.312 46 A C 0.113 177.791 177.584 0.157 0.000 1.321 46 A CA -0.587 51.560 52.037 0.183 0.000 0.928 46 A CB 0.545 19.694 19.000 0.249 0.000 1.158 46 A HN 0.108 nan 8.150 nan 0.000 0.542 47 Q N 0.487 120.387 119.800 0.166 0.000 2.699 47 Q HA 0.341 4.681 4.340 0.000 0.000 0.240 47 Q C 0.906 176.995 176.000 0.148 0.000 1.033 47 Q CA -0.550 55.316 55.803 0.104 0.000 0.938 47 Q CB 0.695 29.485 28.738 0.086 0.000 1.312 47 Q HN 0.822 nan 8.270 nan 0.000 0.507 48 Q N -0.082 119.763 119.800 0.074 0.000 2.451 48 Q HA -0.062 4.278 4.340 0.000 0.000 0.206 48 Q C 1.218 177.363 176.000 0.242 0.000 0.947 48 Q CA 0.905 56.772 55.803 0.107 0.000 0.937 48 Q CB 0.146 28.922 28.738 0.064 0.000 1.025 48 Q HN 0.693 nan 8.270 nan 0.000 0.511 49 E N 1.194 121.502 120.200 0.180 0.000 2.347 49 E HA -0.162 4.188 4.350 0.000 0.000 0.196 49 E C 0.132 176.808 176.600 0.126 0.000 1.008 49 E CA 1.111 57.588 56.400 0.127 0.000 0.852 49 E CB 0.193 29.943 29.700 0.083 0.000 0.783 49 E HN 0.499 nan 8.360 nan 0.000 0.505 50 D N -0.918 119.621 120.400 0.231 0.000 2.340 50 D HA 0.006 4.646 4.640 0.000 0.000 0.220 50 D C -0.375 175.894 176.300 -0.052 0.000 1.039 50 D CA 0.325 54.393 54.000 0.113 0.000 0.866 50 D CB 0.185 41.075 40.800 0.150 0.000 0.913 50 D HN 0.156 nan 8.370 nan 0.000 0.523 51 F N -0.747 119.192 119.950 -0.018 0.000 2.835 51 F HA 0.373 4.900 4.527 0.000 0.000 0.342 51 F C 1.881 177.616 175.800 -0.108 0.000 1.202 51 F CA -0.734 57.281 58.000 0.026 0.000 1.240 51 F CB 0.490 39.704 39.000 0.356 0.000 1.005 51 F HN -0.106 nan 8.300 nan 0.000 0.507 52 G N 0.653 109.400 108.800 -0.089 0.000 2.418 52 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 52 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 52 G C 1.588 176.381 174.900 -0.178 0.000 1.158 52 G CA 1.172 46.214 45.100 -0.096 0.000 0.771 52 G HN 0.253 nan 8.290 nan 0.000 0.545 53 I N 0.506 120.825 120.570 -0.418 0.000 2.252 53 I HA 0.027 4.197 4.170 0.000 0.000 0.245 53 I C 2.311 178.300 176.117 -0.212 0.000 1.102 53 I CA 0.402 61.482 61.300 -0.367 0.000 1.385 53 I CB -0.940 36.639 38.000 -0.701 0.000 1.064 53 I HN 0.035 nan 8.210 nan 0.000 0.414 54 F N 0.847 120.639 119.950 -0.263 0.000 2.134 54 F HA -0.184 4.343 4.527 0.000 0.000 0.299 54 F C 2.705 178.477 175.800 -0.047 0.000 1.097 54 F CA 1.445 59.388 58.000 -0.094 0.000 1.264 54 F CB -1.362 37.670 39.000 0.054 0.000 1.001 54 F HN 0.188 nan 8.300 nan 0.000 0.479 55 Q N 0.269 120.063 119.800 -0.010 0.000 2.119 55 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 55 Q C 2.341 178.140 176.000 -0.334 0.000 0.972 55 Q CA 1.311 56.745 55.803 -0.616 0.000 0.847 55 Q CB -0.204 28.223 28.738 -0.519 0.000 0.903 55 Q HN 0.350 nan 8.270 nan 0.000 0.433 56 A N 0.904 123.710 122.820 -0.024 0.000 1.902 56 A HA -0.207 4.113 4.320 0.000 0.000 0.217 56 A C 1.820 179.512 177.584 0.180 0.000 1.181 56 A CA 1.181 53.321 52.037 0.171 0.000 0.623 56 A CB -1.364 17.858 19.000 0.370 0.000 0.818 56 A HN 0.817 nan 8.150 nan 0.000 0.443 57 W N 0.587 121.831 121.300 -0.092 0.000 2.381 57 W HA -0.135 4.525 4.660 0.000 0.000 0.301 57 W C 2.232 178.537 176.519 -0.356 0.000 1.205 57 W CA 1.475 58.509 57.345 -0.519 0.000 1.285 57 W CB -0.079 29.266 29.460 -0.193 0.000 1.133 57 W HN 0.424 nan 8.180 nan 0.000 0.521 58 A N 0.826 123.452 122.820 -0.324 0.000 1.898 58 A HA -0.228 4.092 4.320 0.000 0.000 0.216 58 A C 1.803 179.180 177.584 -0.346 0.000 1.181 58 A CA 1.813 53.594 52.037 -0.427 0.000 0.620 58 A CB -0.940 17.700 19.000 -0.599 0.000 0.819 58 A HN 0.444 nan 8.150 nan 0.000 0.442 59 E N -0.262 119.784 120.200 -0.256 0.000 2.106 59 E HA -0.099 4.251 4.350 0.000 0.000 0.192 59 E C 2.294 178.759 176.600 -0.226 0.000 0.984 59 E CA 0.849 57.152 56.400 -0.161 0.000 0.806 59 E CB -0.267 29.384 29.700 -0.081 0.000 0.750 59 E HN 0.617 nan 8.360 nan 0.000 0.458 60 A N 1.329 123.965 122.820 -0.306 0.000 1.933 60 A HA -0.148 4.172 4.320 0.000 0.000 0.218 60 A C 2.373 179.642 177.584 -0.524 0.000 1.175 60 A CA 1.931 53.745 52.037 -0.372 0.000 0.628 60 A CB -0.732 17.964 19.000 -0.507 0.000 0.814 60 A HN 0.357 nan 8.150 nan 0.000 0.444 61 T N -4.599 109.504 114.554 -0.752 0.000 3.107 61 T HA 0.412 4.762 4.350 0.000 0.000 0.249 61 T C 1.343 175.814 174.700 -0.380 0.000 1.096 61 T CA 1.027 62.721 62.100 -0.676 0.000 1.012 61 T CB 0.104 68.411 68.868 -0.935 0.000 0.977 61 T HN 1.679 nan 8.240 nan 0.000 0.527 62 G N 0.687 109.310 108.800 -0.296 0.000 2.179 62 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 62 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 62 G C 1.170 175.988 174.900 -0.137 0.000 0.977 62 G CA 0.191 45.180 45.100 -0.186 0.000 0.641 62 G HN 1.017 nan 8.290 nan 0.000 0.533 63 A N -0.948 121.778 122.820 -0.156 0.000 1.898 63 A HA 0.370 4.690 4.320 0.000 0.000 0.216 63 A C 1.035 178.671 177.584 0.088 0.000 1.181 63 A CA 1.853 53.863 52.037 -0.044 0.000 0.620 63 A CB -0.094 18.873 19.000 -0.055 0.000 0.819 63 A HN 1.353 nan 8.150 nan 0.000 0.442 64 Y N -0.664 119.564 120.300 -0.121 0.000 2.352 64 Y HA 0.546 5.096 4.550 0.000 0.000 0.339 64 Y C -0.987 174.863 175.900 -0.084 0.000 0.992 64 Y CA -1.821 56.242 58.100 -0.062 0.000 1.100 64 Y CB 1.757 40.104 38.460 -0.187 0.000 1.192 64 Y HN -0.105 nan 8.280 nan 0.000 0.458 65 V N 9.060 128.636 119.914 -0.564 0.000 2.488 65 V HA 0.347 4.467 4.120 0.000 0.000 0.293 65 V C -2.420 173.226 176.094 -0.748 0.000 1.027 65 V CA -2.113 59.869 62.300 -0.530 0.000 0.862 65 V CB 1.810 33.486 31.823 -0.245 0.000 1.008 65 V HN 0.709 nan 8.190 nan 0.000 0.428 66 P HA 0.312 nan 4.420 nan 0.000 0.264 66 P C 0.991 178.155 177.300 -0.226 0.000 1.193 66 P CA 1.504 64.300 63.100 -0.506 0.000 0.763 66 P CB 0.888 32.430 31.700 -0.264 0.000 0.810 67 G N 3.184 111.920 108.800 -0.107 0.000 2.475 67 G HA2 -0.301 3.659 3.960 0.000 0.000 0.209 67 G HA3 -0.301 3.659 3.960 0.000 0.000 0.209 67 G C 1.362 176.239 174.900 -0.038 0.000 1.127 67 G CA 0.354 45.422 45.100 -0.054 0.000 0.681 67 G HN 0.595 nan 8.290 nan 0.000 0.517 68 R N 1.393 121.853 120.500 -0.068 0.000 2.062 68 R HA 0.127 4.467 4.340 0.000 0.000 0.226 68 R C 0.056 176.363 176.300 0.011 0.000 1.125 68 R CA 1.616 57.695 56.100 -0.034 0.000 0.966 68 R CB -0.092 30.176 30.300 -0.055 0.000 0.861 68 R HN 0.466 nan 8.270 nan 0.000 0.433 69 D N 1.861 122.288 120.400 0.046 0.000 2.269 69 D HA 0.087 4.727 4.640 0.000 0.000 0.244 69 D C -0.650 175.789 176.300 0.232 0.000 0.992 69 D CA -0.589 53.497 54.000 0.144 0.000 0.894 69 D CB 1.601 42.539 40.800 0.231 0.000 1.248 69 D HN 0.190 nan 8.370 nan 0.000 0.468 70 K N 0.775 121.272 120.400 0.161 0.000 2.258 70 K HA 0.251 4.571 4.320 0.000 0.000 0.264 70 K C -2.558 174.148 176.600 0.176 0.000 1.007 70 K CA -1.091 55.274 56.287 0.130 0.000 0.941 70 K CB 0.282 32.799 32.500 0.029 0.000 0.966 70 K HN 0.150 nan 8.250 nan 0.000 0.480 71 P HA 0.103 nan 4.420 nan 0.000 0.279 71 P C -1.021 175.965 177.300 -0.524 0.000 1.239 71 P CA 0.006 63.032 63.100 -0.124 0.000 0.789 71 P CB 0.760 32.450 31.700 -0.016 0.000 0.933 72 D N 3.802 123.539 120.400 -1.106 0.000 2.473 72 D HA 0.081 4.721 4.640 0.000 0.000 0.253 72 D C 0.913 176.167 176.300 -1.744 0.000 1.233 72 D CA -0.464 52.906 54.000 -1.050 0.000 0.908 72 D CB 1.044 41.481 40.800 -0.604 0.000 1.170 72 D HN -0.065 nan 8.370 nan 0.000 0.558 73 L N 4.024 124.489 121.223 -1.263 0.000 2.072 73 L HA 0.038 4.378 4.340 0.000 0.000 0.205 73 L C -0.671 175.887 176.870 -0.521 0.000 1.079 73 L CA 1.286 55.497 54.840 -1.049 0.000 0.752 73 L CB -2.344 38.963 42.059 -1.254 0.000 0.906 73 L HN 0.380 nan 8.230 nan 0.000 0.436 74 P HA -0.089 nan 4.420 nan 0.000 0.216 74 P C 1.775 178.984 177.300 -0.151 0.000 1.153 74 P CA 1.341 64.324 63.100 -0.194 0.000 0.848 74 P CB -0.003 31.590 31.700 -0.178 0.000 0.787 75 T N -1.678 112.751 114.554 -0.209 0.000 2.777 75 T HA -0.131 4.219 4.350 0.000 0.000 0.266 75 T C 1.302 176.052 174.700 0.083 0.000 1.040 75 T CA 1.028 63.079 62.100 -0.081 0.000 1.141 75 T CB -0.706 68.103 68.868 -0.100 0.000 0.868 75 T HN 0.082 nan 8.240 nan 0.000 0.444 76 W N 2.052 123.328 121.300 -0.040 0.000 2.358 76 W HA 0.074 4.734 4.660 0.000 0.000 0.303 76 W C 2.362 178.850 176.519 -0.051 0.000 1.208 76 W CA 0.334 57.698 57.345 0.031 0.000 1.274 76 W CB -0.992 28.514 29.460 0.076 0.000 1.138 76 W HN 0.253 nan 8.180 nan 0.000 0.515 77 K N 1.117 121.475 120.400 -0.070 0.000 2.025 77 K HA -0.184 4.136 4.320 0.000 0.000 0.207 77 K C 2.276 178.701 176.600 -0.292 0.000 1.049 77 K CA 1.862 57.717 56.287 -0.719 0.000 0.933 77 K CB -0.152 31.843 32.500 -0.842 0.000 0.714 77 K HN 0.144 nan 8.250 nan 0.000 0.438 78 R N 0.137 120.586 120.500 -0.086 0.000 2.096 78 R HA -0.085 4.255 4.340 0.000 0.000 0.235 78 R C 1.672 178.022 176.300 0.082 0.000 1.127 78 R CA 1.899 58.009 56.100 0.017 0.000 0.968 78 R CB -0.516 29.798 30.300 0.023 0.000 0.861 78 R HN 0.090 nan 8.270 nan 0.000 0.440 79 N N 0.183 118.959 118.700 0.127 0.000 2.142 79 N HA -0.123 4.617 4.740 0.000 0.000 0.186 79 N C 1.283 176.938 175.510 0.242 0.000 1.023 79 N CA 1.352 54.523 53.050 0.202 0.000 0.852 79 N CB -0.324 38.329 38.487 0.276 0.000 0.998 79 N HN 0.205 nan 8.380 nan 0.000 0.424 80 F N 1.655 121.664 119.950 0.099 0.000 2.134 80 F HA -0.050 4.477 4.527 0.000 0.000 0.299 80 F C 2.458 178.296 175.800 0.062 0.000 1.097 80 F CA 1.231 59.273 58.000 0.070 0.000 1.264 80 F CB -0.121 38.991 39.000 0.186 0.000 1.001 80 F HN -0.074 nan 8.300 nan 0.000 0.479 81 R N -0.218 120.422 120.500 0.235 0.000 2.073 81 R HA -0.134 4.206 4.340 0.000 0.000 0.234 81 R C 2.220 178.581 176.300 0.102 0.000 1.134 81 R CA 1.917 58.175 56.100 0.263 0.000 0.952 81 R CB -0.586 29.939 30.300 0.376 0.000 0.850 81 R HN 0.243 nan 8.270 nan 0.000 0.433 82 S N 0.484 116.232 115.700 0.080 0.000 2.383 82 S HA -0.078 4.392 4.470 0.000 0.000 0.227 82 S C 1.959 176.561 174.600 0.004 0.000 1.026 82 S CA 1.003 59.235 58.200 0.053 0.000 0.981 82 S CB -0.117 63.121 63.200 0.064 0.000 0.818 82 S HN 0.574 nan 8.310 nan 0.000 0.472 83 A N 1.479 124.271 122.820 -0.046 0.000 1.902 83 A HA 0.001 4.321 4.320 0.000 0.000 0.217 83 A C 2.085 179.572 177.584 -0.161 0.000 1.181 83 A CA 1.114 53.090 52.037 -0.103 0.000 0.623 83 A CB -0.662 18.222 19.000 -0.193 0.000 0.818 83 A HN 0.456 nan 8.150 nan 0.000 0.443 84 L N -0.381 120.696 121.223 -0.243 0.000 2.093 84 L HA -0.167 4.173 4.340 0.000 0.000 0.208 84 L C 2.216 179.061 176.870 -0.041 0.000 1.085 84 L CA 0.964 55.676 54.840 -0.213 0.000 0.755 84 L CB -0.616 41.215 42.059 -0.380 0.000 0.904 84 L HN 0.347 nan 8.230 nan 0.000 0.435 85 N N 0.659 119.366 118.700 0.012 0.000 2.104 85 N HA -0.166 4.574 4.740 0.000 0.000 0.190 85 N C 1.808 177.344 175.510 0.043 0.000 1.024 85 N CA 1.257 54.342 53.050 0.058 0.000 0.853 85 N CB -0.261 38.264 38.487 0.062 0.000 1.008 85 N HN 0.343 nan 8.380 nan 0.000 0.424 86 R N 0.465 120.979 120.500 0.024 0.000 2.189 86 R HA 0.069 4.409 4.340 0.000 0.000 0.218 86 R C 0.136 176.451 176.300 0.026 0.000 1.074 86 R CA 0.431 56.546 56.100 0.025 0.000 0.991 86 R CB -0.000 30.311 30.300 0.020 0.000 0.883 86 R HN -0.001 nan 8.270 nan 0.000 0.457 87 K N 2.830 123.243 120.400 0.023 0.000 2.395 87 K HA 0.017 4.337 4.320 0.000 0.000 0.283 87 K C 0.178 176.815 176.600 0.061 0.000 1.068 87 K CA 0.493 56.801 56.287 0.034 0.000 1.039 87 K CB 0.366 32.883 32.500 0.028 0.000 0.924 87 K HN 0.090 nan 8.250 nan 0.000 0.468 88 E N 0.099 120.329 120.200 0.050 0.000 2.409 88 E HA 0.072 4.422 4.350 0.000 0.000 0.257 88 E C 0.921 177.567 176.600 0.076 0.000 1.150 88 E CA 0.249 56.682 56.400 0.055 0.000 0.942 88 E CB 0.381 30.103 29.700 0.037 0.000 0.979 88 E HN 0.737 nan 8.360 nan 0.000 0.447 89 G N 0.462 109.313 108.800 0.084 0.000 2.249 89 G HA2 -0.214 3.746 3.960 0.000 0.000 0.273 89 G HA3 -0.214 3.746 3.960 0.000 0.000 0.273 89 G C -0.341 174.691 174.900 0.220 0.000 1.036 89 G CA 0.701 45.868 45.100 0.112 0.000 0.824 89 G HN 0.313 nan 8.290 nan 0.000 0.504 90 L N -0.552 120.803 121.223 0.219 0.000 2.795 90 L HA 0.682 5.022 4.340 0.000 0.000 0.260 90 L C -0.370 176.618 176.870 0.197 0.000 0.935 90 L CA -0.842 54.182 54.840 0.306 0.000 0.985 90 L CB 1.006 43.308 42.059 0.405 0.000 1.433 90 L HN 0.508 nan 8.230 nan 0.000 0.447 91 R N 3.350 123.936 120.500 0.143 0.000 2.854 91 R HA 0.828 5.168 4.340 0.000 0.000 0.271 91 R C -1.220 175.081 176.300 0.002 0.000 0.996 91 R CA -1.151 54.994 56.100 0.076 0.000 0.961 91 R CB 1.842 32.154 30.300 0.021 0.000 1.182 91 R HN 0.493 nan 8.270 nan 0.000 0.479 92 L N 1.713 122.881 121.223 -0.092 0.000 2.319 92 L HA 0.427 4.767 4.340 0.000 0.000 0.280 92 L C 0.392 177.060 176.870 -0.338 0.000 1.099 92 L CA 0.265 54.862 54.840 -0.404 0.000 0.828 92 L CB 1.184 43.016 42.059 -0.379 0.000 1.150 92 L HN 0.948 nan 8.230 nan 0.000 0.442 93 A N 4.666 127.234 122.820 -0.420 0.000 2.353 93 A HA 0.263 4.583 4.320 0.000 0.000 0.218 93 A C 0.336 177.753 177.584 -0.279 0.000 1.760 93 A CA 0.260 52.123 52.037 -0.290 0.000 0.638 93 A CB -0.404 18.433 19.000 -0.270 0.000 1.280 93 A HN 0.763 nan 8.150 nan 0.000 0.511 94 E N -0.022 119.994 120.200 -0.306 0.000 2.202 94 E HA 0.402 4.752 4.350 0.000 0.000 0.272 94 E C -1.658 174.730 176.600 -0.354 0.000 0.951 94 E CA -0.635 55.601 56.400 -0.275 0.000 0.813 94 E CB 1.499 31.064 29.700 -0.225 0.000 1.151 94 E HN 0.321 nan 8.360 nan 0.000 0.398 95 D N 1.779 121.999 120.400 -0.301 0.000 2.518 95 D HA 0.086 4.726 4.640 0.000 0.000 0.230 95 D C -0.316 175.816 176.300 -0.280 0.000 1.138 95 D CA -0.408 53.395 54.000 -0.329 0.000 0.964 95 D CB 0.240 40.884 40.800 -0.259 0.000 1.011 95 D HN 0.138 nan 8.370 nan 0.000 0.517 96 R N 1.530 121.814 120.500 -0.360 0.000 3.081 96 R HA 0.078 4.418 4.340 0.000 0.000 0.280 96 R C 1.447 177.648 176.300 -0.166 0.000 1.372 96 R CA 0.003 55.925 56.100 -0.297 0.000 1.242 96 R CB -0.403 29.564 30.300 -0.556 0.000 1.316 96 R HN 0.393 nan 8.270 nan 0.000 0.585 97 S N 0.895 116.507 115.700 -0.146 0.000 2.345 97 S HA -0.146 4.324 4.470 0.000 0.000 0.220 97 S C 1.723 176.387 174.600 0.106 0.000 1.031 97 S CA 0.767 58.966 58.200 -0.002 0.000 0.996 97 S CB -0.030 63.124 63.200 -0.075 0.000 0.882 97 S HN 0.215 nan 8.310 nan 0.000 0.445 98 K N 2.459 122.894 120.400 0.059 0.000 2.487 98 K HA 0.053 4.373 4.320 0.000 0.000 0.192 98 K C -0.040 176.597 176.600 0.062 0.000 1.027 98 K CA 0.342 56.671 56.287 0.070 0.000 1.054 98 K CB -1.089 31.430 32.500 0.031 0.000 0.824 98 K HN 0.396 nan 8.250 nan 0.000 0.510 99 D N 3.014 123.451 120.400 0.062 0.000 2.502 99 D HA -0.010 4.630 4.640 0.000 0.000 0.249 99 D C -1.560 174.806 176.300 0.110 0.000 1.188 99 D CA -1.212 52.834 54.000 0.077 0.000 0.890 99 D CB 1.301 42.155 40.800 0.089 0.000 1.140 99 D HN -0.018 nan 8.370 nan 0.000 0.505 100 P HA -0.163 nan 4.420 nan 0.000 0.216 100 P C 0.926 178.310 177.300 0.140 0.000 1.154 100 P CA 1.391 64.548 63.100 0.095 0.000 0.865 100 P CB 0.131 31.870 31.700 0.065 0.000 0.789 101 H N -2.092 117.009 119.070 0.052 0.000 2.316 101 H HA 0.048 4.604 4.556 0.000 0.000 0.314 101 H C 0.237 175.598 175.328 0.055 0.000 1.057 101 H CA 0.494 56.569 56.048 0.046 0.000 1.402 101 H CB 0.173 29.956 29.762 0.034 0.000 1.443 101 H HN -0.101 nan 8.280 nan 0.000 0.559 102 D N 1.873 122.384 120.400 0.184 0.000 2.460 102 D HA 0.178 4.818 4.640 0.000 0.000 0.268 102 D C -2.754 173.685 176.300 0.232 0.000 1.153 102 D CA -2.627 51.427 54.000 0.091 0.000 0.929 102 D CB 0.943 41.675 40.800 -0.114 0.000 1.015 102 D HN 0.138 nan 8.370 nan 0.000 0.502 103 P HA 0.183 nan 4.420 nan 0.000 0.276 103 P C -0.539 176.985 177.300 0.373 0.000 1.230 103 P CA 0.158 63.415 63.100 0.261 0.000 0.776 103 P CB 1.030 32.857 31.700 0.212 0.000 0.888 104 H N -0.153 118.990 119.070 0.121 0.000 2.838 104 H HA 0.478 5.034 4.556 0.000 0.000 0.269 104 H C -1.664 173.681 175.328 0.029 0.000 1.463 104 H CA -0.852 55.290 56.048 0.157 0.000 1.141 104 H CB 0.487 30.315 29.762 0.110 0.000 1.821 104 H HN 0.323 nan 8.280 nan 0.000 0.544 105 K N 0.833 121.207 120.400 -0.043 0.000 2.508 105 K HA 0.567 4.887 4.320 0.000 0.000 0.260 105 K C -0.753 175.771 176.600 -0.126 0.000 0.949 105 K CA -0.762 55.340 56.287 -0.308 0.000 0.834 105 K CB 3.011 35.209 32.500 -0.503 0.000 1.365 105 K HN 0.550 nan 8.250 nan 0.000 0.437 106 I N -0.884 119.487 120.570 -0.332 0.000 2.436 106 I HA 0.480 4.650 4.170 0.000 0.000 0.289 106 I C -1.208 174.556 176.117 -0.589 0.000 1.010 106 I CA -0.934 60.197 61.300 -0.281 0.000 1.098 106 I CB 0.824 38.720 38.000 -0.173 0.000 1.266 106 I HN 0.419 nan 8.210 nan 0.000 0.434 107 Y N 3.270 123.059 120.300 -0.851 0.000 2.457 107 Y HA 0.594 5.144 4.550 0.000 0.000 0.333 107 Y C 0.026 175.332 175.900 -0.991 0.000 1.119 107 Y CA -0.484 57.030 58.100 -0.976 0.000 1.143 107 Y CB 1.922 39.614 38.460 -1.281 0.000 1.230 107 Y HN 0.646 nan 8.280 nan 0.000 0.469 108 E N 1.768 121.712 120.200 -0.426 0.000 2.314 108 E HA 0.446 4.796 4.350 0.000 0.000 0.272 108 E C -1.908 174.627 176.600 -0.108 0.000 0.884 108 E CA -0.756 55.466 56.400 -0.297 0.000 0.753 108 E CB 1.076 30.686 29.700 -0.151 0.000 1.213 108 E HN 0.380 nan 8.360 nan 0.000 0.432 109 F N 3.128 123.157 119.950 0.133 0.000 2.410 109 F HA 0.305 4.832 4.527 0.000 0.000 0.348 109 F C 0.602 176.442 175.800 0.068 0.000 1.106 109 F CA -0.495 57.583 58.000 0.130 0.000 1.163 109 F CB 1.146 40.244 39.000 0.164 0.000 1.129 109 F HN 0.306 nan 8.300 nan 0.000 0.516 110 V N 0.871 120.936 119.914 0.252 0.000 3.181 110 V HA 0.657 4.777 4.120 0.000 0.000 0.314 110 V C -0.625 175.532 176.094 0.104 0.000 1.173 110 V CA -0.986 61.395 62.300 0.135 0.000 1.052 110 V CB 1.957 33.832 31.823 0.087 0.000 1.123 110 V HN 0.758 nan 8.190 nan 0.000 0.454 111 N N 0.000 118.739 118.700 0.065 0.000 1.763 111 N HA 0.000 4.740 4.740 0.000 0.000 0.220 111 N CA 0.000 53.077 53.050 0.045 0.000 0.885 111 N CB 0.000 38.506 38.487 0.032 0.000 1.341 111 N HN 0.000 nan 8.380 nan 0.000 0.667