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 2pek_1_F DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQALSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAMML ENKELVLRIL TVRENLAEGV LEFLPEMVLS QIKQSNGNHR DATA SEQUENCE RSLLERLTQV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.802 175.800 0.004 0.000 0.967 3 F CA 0.000 58.002 58.000 0.003 0.000 1.383 3 F CB 0.000 39.002 39.000 0.004 0.000 1.145 4 K N 1.459 121.983 120.400 0.207 0.000 2.107 4 K HA -0.237 4.083 4.320 -0.000 0.000 0.211 4 K C 1.802 178.445 176.600 0.072 0.000 1.049 4 K CA 3.058 59.414 56.287 0.114 0.000 0.927 4 K CB -1.962 30.589 32.500 0.085 0.000 0.714 4 K HN 0.414 nan 8.250 nan 0.000 0.452 5 K N 0.317 120.747 120.400 0.050 0.000 2.044 5 K HA -0.049 4.271 4.320 -0.000 0.000 0.210 5 K C 2.550 179.170 176.600 0.034 0.000 1.049 5 K CA 2.005 58.310 56.287 0.029 0.000 0.927 5 K CB -1.182 31.323 32.500 0.007 0.000 0.713 5 K HN 0.379 nan 8.250 nan 0.000 0.443 6 V N 0.531 120.471 119.914 0.044 0.000 2.379 6 V HA -0.086 4.034 4.120 -0.000 0.000 0.245 6 V C 2.932 179.061 176.094 0.058 0.000 1.044 6 V CA 1.530 63.858 62.300 0.047 0.000 1.036 6 V CB -0.665 31.191 31.823 0.054 0.000 0.664 6 V HN 0.699 nan 8.190 nan 0.000 0.453 7 A N 0.660 123.527 122.820 0.079 0.000 1.903 7 A HA -0.347 3.972 4.320 -0.000 0.000 0.219 7 A C 2.459 180.071 177.584 0.046 0.000 1.191 7 A CA 3.412 55.488 52.037 0.064 0.000 0.638 7 A CB -0.953 18.089 19.000 0.069 0.000 0.823 7 A HN 0.539 nan 8.150 nan 0.000 0.451 8 K N -0.080 120.346 120.400 0.043 0.000 1.987 8 K HA -0.244 4.076 4.320 -0.000 0.000 0.216 8 K C 1.793 178.412 176.600 0.031 0.000 1.051 8 K CA 2.064 58.372 56.287 0.034 0.000 0.942 8 K CB -1.307 31.212 32.500 0.031 0.000 0.722 8 K HN 0.776 nan 8.250 nan 0.000 0.444 9 E N 0.145 120.362 120.200 0.028 0.000 2.114 9 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 9 E C 2.371 178.986 176.600 0.025 0.000 1.008 9 E CA 1.838 58.252 56.400 0.024 0.000 0.810 9 E CB -0.522 29.189 29.700 0.019 0.000 0.739 9 E HN 0.680 nan 8.360 nan 0.000 0.456 10 T N 1.089 115.659 114.554 0.026 0.000 2.720 10 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 10 T C 2.081 176.799 174.700 0.029 0.000 1.037 10 T CA 1.285 63.400 62.100 0.024 0.000 1.144 10 T CB -0.281 68.603 68.868 0.026 0.000 0.864 10 T HN 0.297 nan 8.240 nan 0.000 0.444 11 A N 1.861 124.701 122.820 0.034 0.000 1.902 11 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 11 A C 2.241 179.850 177.584 0.043 0.000 1.181 11 A CA 1.111 53.171 52.037 0.038 0.000 0.623 11 A CB -0.648 18.373 19.000 0.035 0.000 0.818 11 A HN 0.399 nan 8.150 nan 0.000 0.443 12 I N 0.468 121.061 120.570 0.038 0.000 2.208 12 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 12 I C 2.458 178.603 176.117 0.048 0.000 1.097 12 I CA 2.110 63.434 61.300 0.040 0.000 1.363 12 I CB -2.260 35.760 38.000 0.033 0.000 1.051 12 I HN 0.242 nan 8.210 nan 0.000 0.413 13 T N 1.489 116.070 114.554 0.044 0.000 2.746 13 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 13 T C 2.156 176.912 174.700 0.093 0.000 1.039 13 T CA 1.065 63.197 62.100 0.052 0.000 1.142 13 T CB -0.406 68.478 68.868 0.026 0.000 0.866 13 T HN 0.238 nan 8.240 nan 0.000 0.444 14 L N 0.494 121.769 121.223 0.086 0.000 2.201 14 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 14 L C 2.882 179.834 176.870 0.138 0.000 1.105 14 L CA 1.076 55.993 54.840 0.129 0.000 0.775 14 L CB -0.306 41.804 42.059 0.085 0.000 0.913 14 L HN 0.313 nan 8.230 nan 0.000 0.440 15 Q N -0.806 119.049 119.800 0.092 0.000 2.020 15 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 15 Q C 2.226 178.271 176.000 0.076 0.000 0.982 15 Q CA 2.146 57.993 55.803 0.073 0.000 0.838 15 Q CB 0.083 28.855 28.738 0.056 0.000 0.899 15 Q HN 0.489 nan 8.270 nan 0.000 0.423 16 S N -0.178 115.572 115.700 0.083 0.000 2.383 16 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 16 S C 1.526 176.186 174.600 0.099 0.000 1.026 16 S CA 0.993 59.234 58.200 0.068 0.000 0.981 16 S CB -0.459 62.773 63.200 0.053 0.000 0.818 16 S HN 0.452 nan 8.310 nan 0.000 0.472 17 Y N 2.306 122.635 120.300 0.049 0.000 2.145 17 Y HA -0.042 4.508 4.550 -0.000 0.000 0.286 17 Y C 1.891 177.868 175.900 0.128 0.000 1.145 17 Y CA 1.215 59.374 58.100 0.098 0.000 1.148 17 Y CB -0.474 38.027 38.460 0.069 0.000 0.981 17 Y HN 0.126 nan 8.280 nan 0.000 0.507 18 L N -0.975 120.270 121.223 0.037 0.000 2.141 18 L HA -0.206 4.133 4.340 -0.000 0.000 0.209 18 L C 2.238 179.050 176.870 -0.097 0.000 1.094 18 L CA 1.606 56.412 54.840 -0.057 0.000 0.763 18 L CB -0.738 41.340 42.059 0.033 0.000 0.908 18 L HN 0.231 nan 8.230 nan 0.000 0.437 19 T N -1.091 113.438 114.554 -0.041 0.000 2.708 19 T HA -0.262 4.088 4.350 -0.000 0.000 0.266 19 T C 1.674 176.322 174.700 -0.088 0.000 1.037 19 T CA 1.620 63.696 62.100 -0.040 0.000 1.146 19 T CB -0.418 68.448 68.868 -0.003 0.000 0.865 19 T HN 0.378 nan 8.240 nan 0.000 0.435 20 Y N 2.169 122.329 120.300 -0.232 0.000 2.128 20 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 20 Y C 2.546 178.295 175.900 -0.251 0.000 1.154 20 Y CA 1.345 59.283 58.100 -0.269 0.000 1.149 20 Y CB -0.557 37.728 38.460 -0.290 0.000 0.976 20 Y HN 0.044 nan 8.280 nan 0.000 0.505 21 Q N 0.676 120.055 119.800 -0.702 0.000 2.061 21 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 21 Q C 2.627 178.382 176.000 -0.409 0.000 0.984 21 Q CA 1.714 57.109 55.803 -0.681 0.000 0.846 21 Q CB -1.023 27.433 28.738 -0.471 0.000 0.902 21 Q HN 0.662 nan 8.270 nan 0.000 0.421 22 A N 0.471 123.136 122.820 -0.259 0.000 1.873 22 A HA -0.198 4.121 4.320 -0.000 0.000 0.218 22 A C 2.463 179.963 177.584 -0.140 0.000 1.193 22 A CA 2.143 54.088 52.037 -0.153 0.000 0.629 22 A CB -0.955 17.992 19.000 -0.088 0.000 0.826 22 A HN 0.231 nan 8.150 nan 0.000 0.447 23 V N -0.178 119.650 119.914 -0.143 0.000 2.255 23 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 23 V C 3.284 179.304 176.094 -0.124 0.000 1.051 23 V CA 2.917 65.173 62.300 -0.074 0.000 1.018 23 V CB -1.722 30.100 31.823 -0.002 0.000 0.641 23 V HN 0.776 nan 8.190 nan 0.000 0.445 24 R N 0.255 120.583 120.500 -0.286 0.000 2.096 24 R HA -0.222 4.118 4.340 -0.000 0.000 0.240 24 R C 2.208 178.413 176.300 -0.159 0.000 1.139 24 R CA 2.328 58.269 56.100 -0.264 0.000 0.952 24 R CB -1.468 28.541 30.300 -0.486 0.000 0.854 24 R HN 0.575 nan 8.270 nan 0.000 0.436 25 L N 0.010 121.129 121.223 -0.174 0.000 2.109 25 L HA 0.134 4.473 4.340 -0.000 0.000 0.207 25 L C 2.375 179.203 176.870 -0.069 0.000 1.086 25 L CA 1.541 56.313 54.840 -0.112 0.000 0.760 25 L CB -0.271 41.714 42.059 -0.122 0.000 0.910 25 L HN 0.419 nan 8.230 nan 0.000 0.437 26 I N -0.731 119.803 120.570 -0.060 0.000 2.226 26 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 26 I C 2.669 178.781 176.117 -0.007 0.000 1.100 26 I CA 1.445 62.729 61.300 -0.026 0.000 1.374 26 I CB -0.453 37.540 38.000 -0.011 0.000 1.057 26 I HN 0.394 nan 8.210 nan 0.000 0.413 27 S N 0.239 115.937 115.700 -0.004 0.000 2.368 27 S HA -0.297 4.173 4.470 -0.000 0.000 0.225 27 S C 2.337 176.942 174.600 0.008 0.000 1.030 27 S CA 2.054 60.266 58.200 0.019 0.000 0.999 27 S CB -0.317 62.897 63.200 0.024 0.000 0.844 27 S HN 0.536 nan 8.310 nan 0.000 0.459 28 Q N 0.630 120.422 119.800 -0.013 0.000 2.030 28 Q HA 0.063 4.402 4.340 -0.000 0.000 0.204 28 Q C 2.468 178.463 176.000 -0.008 0.000 0.986 28 Q CA 2.207 58.002 55.803 -0.013 0.000 0.843 28 Q CB -1.664 27.058 28.738 -0.027 0.000 0.904 28 Q HN 0.858 nan 8.270 nan 0.000 0.420 29 A N -0.005 122.807 122.820 -0.013 0.000 2.032 29 A HA 0.027 4.347 4.320 -0.000 0.000 0.221 29 A C 2.269 179.851 177.584 -0.003 0.000 1.165 29 A CA 1.586 53.617 52.037 -0.010 0.000 0.645 29 A CB -0.271 18.720 19.000 -0.016 0.000 0.807 29 A HN 0.595 nan 8.150 nan 0.000 0.453 30 L N -1.551 119.675 121.223 0.005 0.000 2.463 30 L HA 0.045 4.385 4.340 -0.000 0.000 0.219 30 L C 3.105 179.985 176.870 0.017 0.000 1.088 30 L CA 0.697 55.544 54.840 0.011 0.000 0.849 30 L CB -0.487 41.584 42.059 0.020 0.000 1.012 30 L HN 0.495 nan 8.230 nan 0.000 0.468 31 S N 1.120 116.831 115.700 0.018 0.000 2.413 31 S HA -0.314 4.156 4.470 -0.000 0.000 0.237 31 S C 2.000 176.609 174.600 0.015 0.000 1.044 31 S CA 2.515 60.727 58.200 0.020 0.000 1.024 31 S CB -0.426 62.784 63.200 0.017 0.000 0.829 31 S HN 0.521 nan 8.310 nan 0.000 0.475 32 E N -0.273 119.932 120.200 0.009 0.000 2.035 32 E HA 0.215 4.565 4.350 -0.000 0.000 0.191 32 E C 2.447 179.050 176.600 0.005 0.000 0.966 32 E CA 1.677 58.081 56.400 0.007 0.000 0.823 32 E CB -1.902 27.800 29.700 0.003 0.000 0.791 32 E HN 0.722 nan 8.360 nan 0.000 0.459 33 T N -0.359 114.197 114.554 0.002 0.000 2.759 33 T HA -0.088 4.261 4.350 -0.000 0.000 0.269 33 T C 1.326 176.026 174.700 -0.001 0.000 1.042 33 T CA 1.598 63.698 62.100 -0.001 0.000 1.140 33 T CB -0.060 68.806 68.868 -0.004 0.000 0.864 33 T HN 0.280 nan 8.240 nan 0.000 0.455 34 N N -0.257 118.446 118.700 0.004 0.000 2.824 34 N HA 0.161 4.901 4.740 -0.000 0.000 0.224 34 N C -2.589 172.932 175.510 0.018 0.000 1.418 34 N CA -1.075 51.978 53.050 0.004 0.000 0.743 34 N CB 1.630 40.113 38.487 -0.006 0.000 1.395 34 N HN -0.019 nan 8.380 nan 0.000 0.548 35 P HA -0.013 nan 4.420 nan 0.000 0.220 35 P C 1.442 178.776 177.300 0.057 0.000 1.148 35 P CA 0.796 63.919 63.100 0.037 0.000 0.803 35 P CB 0.309 32.027 31.700 0.031 0.000 0.782 36 G N 1.063 109.890 108.800 0.045 0.000 2.586 36 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 36 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 36 G C 1.693 176.655 174.900 0.104 0.000 1.216 36 G CA 0.967 46.102 45.100 0.057 0.000 0.786 36 G HN 0.302 nan 8.290 nan 0.000 0.583 37 Q N 0.175 120.015 119.800 0.066 0.000 2.096 37 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 37 Q C 3.048 179.172 176.000 0.205 0.000 0.982 37 Q CA 1.287 57.156 55.803 0.110 0.000 0.850 37 Q CB -0.296 28.456 28.738 0.024 0.000 0.901 37 Q HN 0.507 nan 8.270 nan 0.000 0.422 38 A N 1.151 124.050 122.820 0.131 0.000 1.855 38 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 38 A C 2.534 180.199 177.584 0.134 0.000 1.191 38 A CA 1.798 53.906 52.037 0.118 0.000 0.613 38 A CB -1.430 17.612 19.000 0.070 0.000 0.829 38 A HN 0.375 nan 8.150 nan 0.000 0.442 39 I N -1.954 118.694 120.570 0.129 0.000 2.118 39 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 39 I C 2.500 178.712 176.117 0.159 0.000 1.070 39 I CA 2.650 64.023 61.300 0.122 0.000 1.327 39 I CB -1.981 36.086 38.000 0.112 0.000 1.034 39 I HN 0.779 nan 8.210 nan 0.000 0.405 40 W N 0.336 121.663 121.300 0.046 0.000 2.317 40 W HA -0.197 4.463 4.660 -0.000 0.000 0.318 40 W C 2.117 178.697 176.519 0.102 0.000 1.227 40 W CA 2.540 59.922 57.345 0.062 0.000 1.269 40 W CB -0.561 28.918 29.460 0.030 0.000 1.155 40 W HN 0.327 nan 8.180 nan 0.000 0.484 41 L N 1.327 122.708 121.223 0.263 0.000 2.081 41 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 41 L C 2.489 179.375 176.870 0.026 0.000 1.080 41 L CA 2.508 57.415 54.840 0.111 0.000 0.754 41 L CB -1.551 40.638 42.059 0.216 0.000 0.893 41 L HN 0.173 nan 8.230 nan 0.000 0.433 42 G N -1.627 107.195 108.800 0.038 0.000 2.433 42 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 42 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 42 G C 1.465 176.354 174.900 -0.018 0.000 1.186 42 G CA 1.224 46.344 45.100 0.034 0.000 0.779 42 G HN 0.484 nan 8.290 nan 0.000 0.543 43 E N 0.436 120.585 120.200 -0.085 0.000 2.097 43 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 43 E C 2.100 178.586 176.600 -0.190 0.000 1.000 43 E CA 1.419 57.740 56.400 -0.131 0.000 0.804 43 E CB -0.778 28.840 29.700 -0.136 0.000 0.740 43 E HN 0.506 nan 8.360 nan 0.000 0.454 44 F N 1.579 121.205 119.950 -0.540 0.000 2.134 44 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 44 F C 2.588 178.319 175.800 -0.114 0.000 1.097 44 F CA 2.029 59.728 58.000 -0.501 0.000 1.264 44 F CB -0.088 38.288 39.000 -1.040 0.000 1.001 44 F HN 0.174 nan 8.300 nan 0.000 0.479 45 S N 0.126 115.890 115.700 0.107 0.000 2.447 45 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 45 S C 2.190 176.813 174.600 0.039 0.000 1.006 45 S CA 1.238 59.564 58.200 0.210 0.000 0.957 45 S CB -0.532 62.819 63.200 0.251 0.000 0.773 45 S HN 0.557 nan 8.310 nan 0.000 0.507 46 K N 1.852 122.229 120.400 -0.038 0.000 2.155 46 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 46 K C 1.872 178.386 176.600 -0.144 0.000 1.052 46 K CA 0.897 57.141 56.287 -0.071 0.000 0.948 46 K CB -0.568 31.894 32.500 -0.062 0.000 0.728 46 K HN 0.435 nan 8.250 nan 0.000 0.448 47 R N -0.415 119.948 120.500 -0.228 0.000 2.275 47 R HA 0.091 4.431 4.340 -0.000 0.000 0.199 47 R C -0.171 175.699 176.300 -0.718 0.000 0.989 47 R CA 0.305 56.156 56.100 -0.415 0.000 1.016 47 R CB 0.160 30.209 30.300 -0.419 0.000 0.918 47 R HN 0.537 nan 8.270 nan 0.000 0.473 48 H N 0.393 119.256 119.070 -0.344 0.000 2.877 48 H HA 0.217 4.773 4.556 -0.000 0.000 0.347 48 H C -2.597 172.736 175.328 0.008 0.000 1.042 48 H CA -2.214 53.682 56.048 -0.253 0.000 1.276 48 H CB 2.483 31.899 29.762 -0.576 0.000 1.681 48 H HN -0.100 nan 8.280 nan 0.000 0.521 49 P HA 0.157 nan 4.420 nan 0.000 0.286 49 P C 0.918 178.278 177.300 0.102 0.000 1.321 49 P CA -0.303 62.840 63.100 0.071 0.000 0.790 49 P CB 0.913 32.621 31.700 0.014 0.000 0.897 50 I N 3.155 123.712 120.570 -0.020 0.000 2.850 50 I HA -0.299 3.871 4.170 -0.000 0.000 0.266 50 I C 2.436 178.481 176.117 -0.120 0.000 1.257 50 I CA 1.701 62.849 61.300 -0.254 0.000 1.465 50 I CB -0.295 37.410 38.000 -0.490 0.000 1.091 50 I HN 0.327 nan 8.210 nan 0.000 0.467 51 Q N 0.860 120.623 119.800 -0.061 0.000 2.096 51 Q HA -0.153 4.186 4.340 -0.000 0.000 0.204 51 Q C 1.539 177.544 176.000 0.008 0.000 0.982 51 Q CA 1.873 57.656 55.803 -0.033 0.000 0.850 51 Q CB -1.436 27.285 28.738 -0.030 0.000 0.901 51 Q HN 0.746 nan 8.270 nan 0.000 0.422 52 E N 0.931 121.153 120.200 0.037 0.000 2.026 52 E HA 0.455 4.805 4.350 -0.000 0.000 0.253 52 E C 1.224 177.887 176.600 0.106 0.000 1.056 52 E CA 0.237 56.675 56.400 0.064 0.000 0.927 52 E CB -0.210 29.528 29.700 0.064 0.000 1.172 52 E HN 0.798 nan 8.360 nan 0.000 0.445 53 S N 0.808 116.560 115.700 0.086 0.000 2.368 53 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 53 S C 1.360 176.070 174.600 0.183 0.000 1.030 53 S CA 1.455 59.725 58.200 0.116 0.000 0.999 53 S CB 0.002 63.238 63.200 0.060 0.000 0.844 53 S HN 0.583 nan 8.310 nan 0.000 0.459 54 D N 1.442 121.919 120.400 0.127 0.000 2.123 54 D HA -0.035 4.605 4.640 -0.000 0.000 0.196 54 D C 1.883 178.260 176.300 0.128 0.000 0.992 54 D CA 0.900 54.968 54.000 0.114 0.000 0.833 54 D CB -0.387 40.460 40.800 0.078 0.000 0.954 54 D HN 0.284 nan 8.370 nan 0.000 0.455 55 L N 0.058 121.361 121.223 0.134 0.000 2.046 55 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 55 L C 2.257 179.234 176.870 0.178 0.000 1.077 55 L CA 1.208 56.128 54.840 0.134 0.000 0.747 55 L CB -1.157 40.974 42.059 0.120 0.000 0.896 55 L HN 0.123 nan 8.230 nan 0.000 0.432 56 Y N -0.306 120.056 120.300 0.103 0.000 2.114 56 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 56 Y C 2.344 178.350 175.900 0.178 0.000 1.165 56 Y CA 1.795 59.988 58.100 0.154 0.000 1.148 56 Y CB -0.175 38.378 38.460 0.156 0.000 0.972 56 Y HN 0.099 nan 8.280 nan 0.000 0.504 57 L N -0.401 120.961 121.223 0.232 0.000 2.072 57 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 57 L C 2.365 179.250 176.870 0.025 0.000 1.079 57 L CA 1.503 56.407 54.840 0.107 0.000 0.752 57 L CB -0.555 41.590 42.059 0.143 0.000 0.906 57 L HN 0.249 nan 8.230 nan 0.000 0.436 58 E N 0.407 120.638 120.200 0.051 0.000 2.051 58 E HA -0.239 4.110 4.350 -0.000 0.000 0.192 58 E C 2.320 178.931 176.600 0.018 0.000 0.991 58 E CA 1.219 57.639 56.400 0.032 0.000 0.799 58 E CB -0.210 29.518 29.700 0.046 0.000 0.748 58 E HN 0.475 nan 8.360 nan 0.000 0.449 59 A N 1.177 124.010 122.820 0.021 0.000 1.927 59 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 59 A C 2.146 179.753 177.584 0.038 0.000 1.185 59 A CA 1.969 54.002 52.037 -0.006 0.000 0.639 59 A CB -0.536 18.349 19.000 -0.191 0.000 0.820 59 A HN 0.272 nan 8.150 nan 0.000 0.451 60 M N -1.680 117.891 119.600 -0.048 0.000 2.288 60 M HA 0.034 4.514 4.480 -0.000 0.000 0.266 60 M C 2.164 178.370 176.300 -0.157 0.000 1.072 60 M CA 1.241 56.348 55.300 -0.322 0.000 1.132 60 M CB -0.140 32.079 32.600 -0.635 0.000 1.386 60 M HN 0.468 nan 8.290 nan 0.000 0.432 61 M N -0.100 119.448 119.600 -0.086 0.000 2.255 61 M HA -0.257 4.223 4.480 -0.000 0.000 0.259 61 M C 1.273 177.549 176.300 -0.041 0.000 1.071 61 M CA 1.268 56.535 55.300 -0.055 0.000 1.074 61 M CB -0.155 32.431 32.600 -0.024 0.000 1.384 61 M HN 0.284 nan 8.290 nan 0.000 0.415 62 L N -0.760 120.453 121.223 -0.017 0.000 2.418 62 L HA -0.049 4.291 4.340 -0.000 0.000 0.218 62 L C 1.872 178.746 176.870 0.008 0.000 1.125 62 L CA 1.494 56.339 54.840 0.008 0.000 0.835 62 L CB -0.265 41.819 42.059 0.041 0.000 0.953 62 L HN 0.254 nan 8.230 nan 0.000 0.454 63 E N -1.861 118.337 120.200 -0.004 0.000 2.332 63 E HA 0.147 4.497 4.350 -0.000 0.000 0.202 63 E C 0.172 176.664 176.600 -0.181 0.000 0.877 63 E CA 0.019 56.424 56.400 0.008 0.000 0.979 63 E CB 0.624 30.474 29.700 0.250 0.000 0.969 63 E HN 0.104 nan 8.360 nan 0.000 0.495 64 N N 0.763 119.323 118.700 -0.234 0.000 2.664 64 N HA 0.099 4.839 4.740 -0.000 0.000 0.268 64 N C -0.158 175.226 175.510 -0.210 0.000 1.222 64 N CA 0.051 52.901 53.050 -0.332 0.000 0.805 64 N CB 1.125 39.225 38.487 -0.645 0.000 1.399 64 N HN -0.120 nan 8.380 nan 0.000 0.547 65 K N 1.174 121.483 120.400 -0.153 0.000 2.057 65 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 65 K C 1.403 177.947 176.600 -0.094 0.000 1.050 65 K CA 1.662 57.886 56.287 -0.105 0.000 0.935 65 K CB 0.303 32.756 32.500 -0.079 0.000 0.715 65 K HN 0.629 nan 8.250 nan 0.000 0.439 66 E N 0.984 121.121 120.200 -0.103 0.000 2.077 66 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 66 E C 1.840 178.396 176.600 -0.073 0.000 0.989 66 E CA 0.956 57.307 56.400 -0.081 0.000 0.800 66 E CB -0.364 29.287 29.700 -0.082 0.000 0.746 66 E HN -0.010 nan 8.360 nan 0.000 0.452 67 L N 1.342 122.509 121.223 -0.095 0.000 2.013 67 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 67 L C 2.557 179.402 176.870 -0.042 0.000 1.073 67 L CA 1.322 56.125 54.840 -0.062 0.000 0.753 67 L CB -0.806 41.214 42.059 -0.065 0.000 0.890 67 L HN 0.129 nan 8.230 nan 0.000 0.432 68 V N -0.658 119.218 119.914 -0.064 0.000 2.324 68 V HA -0.324 3.796 4.120 -0.000 0.000 0.250 68 V C 2.467 178.551 176.094 -0.017 0.000 1.060 68 V CA 1.873 64.148 62.300 -0.041 0.000 1.042 68 V CB -0.528 31.262 31.823 -0.055 0.000 0.650 68 V HN 0.381 nan 8.190 nan 0.000 0.450 69 L N -0.870 120.337 121.223 -0.027 0.000 2.109 69 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 69 L C 2.696 179.557 176.870 -0.014 0.000 1.086 69 L CA 1.423 56.252 54.840 -0.019 0.000 0.760 69 L CB -0.514 41.530 42.059 -0.026 0.000 0.910 69 L HN 0.216 nan 8.230 nan 0.000 0.437 70 R N 0.820 121.309 120.500 -0.018 0.000 2.080 70 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 70 R C 2.290 178.587 176.300 -0.006 0.000 1.137 70 R CA 1.632 57.723 56.100 -0.015 0.000 0.943 70 R CB -0.291 29.998 30.300 -0.018 0.000 0.846 70 R HN 0.205 nan 8.270 nan 0.000 0.431 71 I N 0.643 121.216 120.570 0.005 0.000 2.151 71 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 71 I C 2.150 178.275 176.117 0.013 0.000 1.080 71 I CA 1.405 62.715 61.300 0.017 0.000 1.339 71 I CB -0.357 37.676 38.000 0.056 0.000 1.039 71 I HN 0.243 nan 8.210 nan 0.000 0.409 72 L N -0.144 121.088 121.223 0.015 0.000 2.012 72 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 72 L C 2.649 179.520 176.870 0.003 0.000 1.073 72 L CA 1.700 56.548 54.840 0.013 0.000 0.748 72 L CB -0.988 41.078 42.059 0.012 0.000 0.891 72 L HN 0.247 nan 8.230 nan 0.000 0.431 73 T N -0.665 113.887 114.554 -0.004 0.000 2.674 73 T HA -0.158 4.192 4.350 -0.000 0.000 0.265 73 T C 2.004 176.696 174.700 -0.014 0.000 1.039 73 T CA 1.436 63.531 62.100 -0.009 0.000 1.150 73 T CB -0.170 68.691 68.868 -0.011 0.000 0.864 73 T HN 0.024 nan 8.240 nan 0.000 0.427 74 V N 2.792 122.695 119.914 -0.018 0.000 2.282 74 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 74 V C 2.678 178.753 176.094 -0.032 0.000 1.057 74 V CA 2.379 64.662 62.300 -0.028 0.000 1.032 74 V CB -0.720 31.083 31.823 -0.034 0.000 0.645 74 V HN 0.562 nan 8.190 nan 0.000 0.447 75 R N 0.629 121.114 120.500 -0.026 0.000 2.120 75 R HA -0.222 4.118 4.340 -0.000 0.000 0.234 75 R C 2.094 178.384 176.300 -0.017 0.000 1.123 75 R CA 2.225 58.309 56.100 -0.026 0.000 0.975 75 R CB -0.537 29.754 30.300 -0.014 0.000 0.866 75 R HN 0.641 nan 8.270 nan 0.000 0.446 76 E N 0.515 120.709 120.200 -0.011 0.000 2.107 76 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 76 E C 1.220 177.811 176.600 -0.015 0.000 0.982 76 E CA 0.874 57.269 56.400 -0.008 0.000 0.809 76 E CB 0.121 29.820 29.700 -0.003 0.000 0.756 76 E HN 0.409 nan 8.360 nan 0.000 0.459 77 N N 0.856 119.543 118.700 -0.022 0.000 2.080 77 N HA -0.163 4.577 4.740 -0.000 0.000 0.189 77 N C 1.859 177.344 175.510 -0.043 0.000 1.036 77 N CA 0.685 53.718 53.050 -0.030 0.000 0.846 77 N CB -0.593 37.875 38.487 -0.031 0.000 1.015 77 N HN 0.129 nan 8.380 nan 0.000 0.423 78 L N 1.442 122.635 121.223 -0.049 0.000 2.021 78 L HA -0.213 4.127 4.340 -0.000 0.000 0.215 78 L C 2.161 179.001 176.870 -0.051 0.000 1.074 78 L CA 1.805 56.608 54.840 -0.062 0.000 0.760 78 L CB -1.061 40.960 42.059 -0.064 0.000 0.889 78 L HN 0.198 nan 8.230 nan 0.000 0.433 79 A N -0.999 121.804 122.820 -0.029 0.000 1.883 79 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 79 A C 2.089 179.663 177.584 -0.018 0.000 1.186 79 A CA 1.877 53.907 52.037 -0.012 0.000 0.624 79 A CB -0.583 18.419 19.000 0.002 0.000 0.822 79 A HN 0.593 nan 8.150 nan 0.000 0.444 80 E N -0.377 119.809 120.200 -0.023 0.000 2.023 80 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 80 E C 2.226 178.799 176.600 -0.044 0.000 1.003 80 E CA 1.204 57.592 56.400 -0.021 0.000 0.809 80 E CB -0.944 28.745 29.700 -0.018 0.000 0.755 80 E HN 0.550 nan 8.360 nan 0.000 0.449 81 G N 1.970 110.722 108.800 -0.081 0.000 2.639 81 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 81 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 81 G C 1.857 176.608 174.900 -0.248 0.000 1.267 81 G CA 1.637 46.640 45.100 -0.162 0.000 0.801 81 G HN 0.181 nan 8.290 nan 0.000 0.592 82 V N 0.598 120.388 119.914 -0.206 0.000 2.277 82 V HA -0.187 3.933 4.120 -0.000 0.000 0.253 82 V C 2.761 178.812 176.094 -0.072 0.000 1.067 82 V CA 1.711 63.907 62.300 -0.173 0.000 1.047 82 V CB -0.494 31.290 31.823 -0.065 0.000 0.649 82 V HN 0.262 nan 8.190 nan 0.000 0.447 83 L N -0.528 120.681 121.223 -0.023 0.000 2.633 83 L HA -0.065 4.275 4.340 -0.000 0.000 0.235 83 L C 2.062 178.979 176.870 0.078 0.000 1.163 83 L CA 1.470 56.329 54.840 0.032 0.000 0.859 83 L CB -0.738 41.336 42.059 0.025 0.000 0.973 83 L HN 0.418 nan 8.230 nan 0.000 0.451 84 E N -2.144 118.132 120.200 0.127 0.000 2.127 84 E HA -0.050 4.299 4.350 -0.000 0.000 0.191 84 E C 1.775 178.609 176.600 0.391 0.000 0.964 84 E CA 0.469 57.019 56.400 0.250 0.000 0.832 84 E CB 0.026 29.920 29.700 0.323 0.000 0.790 84 E HN 0.314 nan 8.360 nan 0.000 0.465 85 F N 0.687 120.643 119.950 0.009 0.000 2.206 85 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 85 F C 2.129 177.934 175.800 0.009 0.000 1.090 85 F CA 0.268 58.273 58.000 0.009 0.000 1.323 85 F CB -0.823 38.184 39.000 0.012 0.000 1.028 85 F HN 0.041 nan 8.300 nan 0.000 0.492 86 L N 1.003 122.357 121.223 0.218 0.000 1.990 86 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 86 L C -0.520 176.398 176.870 0.079 0.000 1.072 86 L CA 2.377 57.290 54.840 0.121 0.000 0.755 86 L CB -1.931 40.178 42.059 0.083 0.000 0.889 86 L HN -0.050 nan 8.230 nan 0.000 0.432 87 P HA -0.167 nan 4.420 nan 0.000 0.215 87 P C 1.584 178.899 177.300 0.025 0.000 1.157 87 P CA 2.447 65.568 63.100 0.035 0.000 0.874 87 P CB -0.208 31.507 31.700 0.026 0.000 0.790 88 E N 0.377 120.592 120.200 0.025 0.000 2.033 88 E HA -0.255 4.094 4.350 -0.000 0.000 0.199 88 E C 1.812 178.419 176.600 0.013 0.000 1.011 88 E CA 2.451 58.853 56.400 0.003 0.000 0.815 88 E CB -1.885 27.799 29.700 -0.027 0.000 0.755 88 E HN 0.307 nan 8.360 nan 0.000 0.451 89 M N -0.004 119.618 119.600 0.036 0.000 2.229 89 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 89 M C 2.496 178.814 176.300 0.029 0.000 1.063 89 M CA 1.265 56.588 55.300 0.039 0.000 1.114 89 M CB -0.384 32.259 32.600 0.071 0.000 1.387 89 M HN 0.198 nan 8.290 nan 0.000 0.420 90 V N 0.997 120.929 119.914 0.029 0.000 2.270 90 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 90 V C 2.468 178.570 176.094 0.014 0.000 1.043 90 V CA 1.514 63.825 62.300 0.018 0.000 1.014 90 V CB -0.540 31.292 31.823 0.016 0.000 0.645 90 V HN 0.310 nan 8.190 nan 0.000 0.447 91 L N 0.715 121.944 121.223 0.011 0.000 1.994 91 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 91 L C 2.864 179.737 176.870 0.006 0.000 1.071 91 L CA 2.494 57.337 54.840 0.006 0.000 0.745 91 L CB -0.991 41.067 42.059 -0.001 0.000 0.892 91 L HN 0.560 nan 8.230 nan 0.000 0.431 92 S N -1.461 114.241 115.700 0.003 0.000 2.370 92 S HA -0.297 4.172 4.470 -0.000 0.000 0.226 92 S C 1.941 176.544 174.600 0.005 0.000 1.033 92 S CA 1.558 59.759 58.200 0.001 0.000 1.011 92 S CB -0.567 62.630 63.200 -0.004 0.000 0.852 92 S HN 0.583 nan 8.310 nan 0.000 0.457 93 Q N 0.406 120.211 119.800 0.009 0.000 2.124 93 Q HA 0.063 4.403 4.340 -0.000 0.000 0.202 93 Q C 2.275 178.285 176.000 0.017 0.000 0.977 93 Q CA 1.671 57.481 55.803 0.011 0.000 0.850 93 Q CB -0.333 28.413 28.738 0.014 0.000 0.901 93 Q HN 0.648 nan 8.270 nan 0.000 0.429 94 I N 0.717 121.299 120.570 0.020 0.000 2.179 94 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 94 I C 2.813 178.948 176.117 0.030 0.000 1.088 94 I CA 1.567 62.884 61.300 0.029 0.000 1.357 94 I CB -0.553 37.462 38.000 0.026 0.000 1.051 94 I HN 0.203 nan 8.210 nan 0.000 0.409 95 K N 0.492 120.904 120.400 0.019 0.000 2.044 95 K HA -0.295 4.025 4.320 -0.000 0.000 0.210 95 K C 1.956 178.563 176.600 0.012 0.000 1.049 95 K CA 2.209 58.505 56.287 0.015 0.000 0.927 95 K CB -1.247 31.257 32.500 0.007 0.000 0.713 95 K HN 0.531 nan 8.250 nan 0.000 0.443 96 Q N 0.101 119.904 119.800 0.005 0.000 2.046 96 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 96 Q C 2.502 178.492 176.000 -0.018 0.000 0.975 96 Q CA 2.281 58.080 55.803 -0.007 0.000 0.836 96 Q CB -0.155 28.577 28.738 -0.010 0.000 0.896 96 Q HN 0.757 nan 8.270 nan 0.000 0.428 97 S N 0.193 115.890 115.700 -0.005 0.000 2.371 97 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 97 S C 1.613 176.238 174.600 0.040 0.000 1.029 97 S CA 1.110 59.293 58.200 -0.028 0.000 0.978 97 S CB -0.406 62.810 63.200 0.027 0.000 0.833 97 S HN 0.383 nan 8.310 nan 0.000 0.466 98 N N 2.321 121.082 118.700 0.101 0.000 2.096 98 N HA -0.092 4.648 4.740 -0.000 0.000 0.195 98 N C 1.758 177.308 175.510 0.068 0.000 1.017 98 N CA 1.648 54.764 53.050 0.110 0.000 0.870 98 N CB -1.430 37.096 38.487 0.064 0.000 1.024 98 N HN 0.626 nan 8.380 nan 0.000 0.434 99 G N 0.768 109.579 108.800 0.020 0.000 2.552 99 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.216 99 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.216 99 G C 1.461 176.347 174.900 -0.024 0.000 1.240 99 G CA 1.200 46.299 45.100 -0.002 0.000 0.796 99 G HN 0.323 nan 8.290 nan 0.000 0.568 100 N N 0.434 119.082 118.700 -0.087 0.000 2.096 100 N HA -0.143 4.597 4.740 -0.000 0.000 0.195 100 N C 1.929 177.351 175.510 -0.148 0.000 1.017 100 N CA 1.600 54.558 53.050 -0.153 0.000 0.870 100 N CB -0.524 37.805 38.487 -0.263 0.000 1.024 100 N HN 0.447 nan 8.380 nan 0.000 0.434 101 H N 0.369 119.439 119.070 0.001 0.000 2.293 101 H HA 0.068 4.623 4.556 -0.000 0.000 0.300 101 H C 2.170 177.498 175.328 0.001 0.000 1.082 101 H CA 1.236 57.285 56.048 0.001 0.000 1.308 101 H CB -0.167 29.596 29.762 0.001 0.000 1.375 101 H HN 0.244 nan 8.280 nan 0.000 0.495 102 R N 0.482 121.054 120.500 0.120 0.000 2.080 102 R HA -0.122 4.218 4.340 -0.000 0.000 0.236 102 R C 2.578 178.900 176.300 0.036 0.000 1.137 102 R CA 1.174 57.312 56.100 0.064 0.000 0.943 102 R CB -0.237 30.091 30.300 0.047 0.000 0.846 102 R HN 0.197 nan 8.270 nan 0.000 0.431 103 R N 0.213 120.725 120.500 0.019 0.000 2.119 103 R HA -0.169 4.171 4.340 -0.000 0.000 0.246 103 R C 2.353 178.659 176.300 0.009 0.000 1.146 103 R CA 1.984 58.088 56.100 0.006 0.000 0.962 103 R CB -0.165 30.129 30.300 -0.010 0.000 0.863 103 R HN 0.137 nan 8.270 nan 0.000 0.442 104 S N 0.521 116.230 115.700 0.015 0.000 2.348 104 S HA -0.138 4.332 4.470 -0.000 0.000 0.221 104 S C 1.718 176.334 174.600 0.027 0.000 1.033 104 S CA 1.183 59.396 58.200 0.021 0.000 1.010 104 S CB -0.296 62.925 63.200 0.036 0.000 0.891 104 S HN 0.280 nan 8.310 nan 0.000 0.442 105 L N 1.889 123.135 121.223 0.038 0.000 2.043 105 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 105 L C 1.944 178.826 176.870 0.020 0.000 1.075 105 L CA 1.710 56.568 54.840 0.030 0.000 0.752 105 L CB -0.598 41.481 42.059 0.033 0.000 0.891 105 L HN 0.310 nan 8.230 nan 0.000 0.432 106 L N -0.870 120.364 121.223 0.018 0.000 2.027 106 L HA -0.196 4.143 4.340 -0.000 0.000 0.206 106 L C 2.532 179.407 176.870 0.009 0.000 1.074 106 L CA 1.495 56.342 54.840 0.012 0.000 0.745 106 L CB -0.584 41.481 42.059 0.010 0.000 0.898 106 L HN 0.322 nan 8.230 nan 0.000 0.433 107 E N -0.059 120.146 120.200 0.009 0.000 2.130 107 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 107 E C 2.545 179.149 176.600 0.007 0.000 0.998 107 E CA 1.675 58.078 56.400 0.006 0.000 0.806 107 E CB -0.140 29.563 29.700 0.005 0.000 0.738 107 E HN 0.486 nan 8.360 nan 0.000 0.459 108 R N 0.917 121.423 120.500 0.010 0.000 2.057 108 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 108 R C 2.193 178.497 176.300 0.007 0.000 1.136 108 R CA 1.533 57.639 56.100 0.009 0.000 0.952 108 R CB -1.604 28.703 30.300 0.012 0.000 0.848 108 R HN 0.108 nan 8.270 nan 0.000 0.430 109 L N 1.635 122.862 121.223 0.008 0.000 2.353 109 L HA -0.004 4.336 4.340 -0.000 0.000 0.220 109 L C 0.713 177.586 176.870 0.005 0.000 1.133 109 L CA 0.427 55.271 54.840 0.006 0.000 0.798 109 L CB -0.578 41.485 42.059 0.006 0.000 0.922 109 L HN 0.252 nan 8.230 nan 0.000 0.445 110 T N 0.783 115.339 114.554 0.005 0.000 2.916 110 T HA -0.044 4.306 4.350 -0.000 0.000 0.303 110 T C 0.267 174.969 174.700 0.003 0.000 1.025 110 T CA -0.066 62.036 62.100 0.004 0.000 1.142 110 T CB 0.683 69.553 68.868 0.003 0.000 0.947 110 T HN 0.168 nan 8.240 nan 0.000 0.544 111 Q N 1.825 121.626 119.800 0.002 0.000 2.297 111 Q HA 0.507 4.847 4.340 -0.000 0.000 0.267 111 Q C -0.646 175.355 176.000 0.002 0.000 1.006 111 Q CA -0.282 55.522 55.803 0.002 0.000 0.896 111 Q CB 0.312 29.051 28.738 0.002 0.000 1.186 111 Q HN 0.706 nan 8.270 nan 0.000 0.392 112 V N 0.000 119.915 119.914 0.002 0.000 2.409 112 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 112 V CA 0.000 62.301 62.300 0.001 0.000 1.235 112 V CB 0.000 31.824 31.823 0.002 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556