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 3oug_1_H DATA FIRST_RESID 2 DATA SEQUENCE LISVLKSKIS YATVTGKDLF YVXSITIDSE IXKQANIIEN EKVQVVNLNN DATA SEQUENCE GERLETYVIK GEPNSKTIAL NGPAARRCEI GDQLFIISYT QVDPTRENIK DATA SEQUENCE PKLVDLK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.869 176.870 -0.001 0.000 1.165 2 L CA 0.000 54.841 54.840 0.001 0.000 0.813 2 L CB 0.000 42.060 42.059 0.001 0.000 0.961 3 I N -1.729 118.842 120.570 0.002 0.000 3.002 3 I HA 0.720 4.890 4.170 0.000 0.000 0.310 3 I C -0.335 175.786 176.117 0.006 0.000 1.087 3 I CA -0.675 60.624 61.300 -0.002 0.000 1.017 3 I CB 2.322 40.323 38.000 0.001 0.000 1.226 3 I HN 0.391 nan 8.210 nan 0.000 0.443 4 S N 2.816 118.511 115.700 -0.007 0.000 2.499 4 S HA 0.644 5.114 4.470 0.000 0.000 0.279 4 S C -0.204 174.435 174.600 0.064 0.000 1.219 4 S CA -0.612 57.595 58.200 0.011 0.000 1.062 4 S CB 1.368 64.516 63.200 -0.087 0.000 0.978 4 S HN 0.636 nan 8.310 nan 0.000 0.489 5 V N 1.667 121.667 119.914 0.143 0.000 2.962 5 V HA 0.680 4.800 4.120 0.000 0.000 0.313 5 V C -0.529 175.708 176.094 0.239 0.000 1.099 5 V CA -1.392 61.010 62.300 0.170 0.000 0.971 5 V CB 1.467 33.341 31.823 0.084 0.000 1.028 5 V HN 0.646 nan 8.190 nan 0.000 0.430 6 L N 2.639 123.960 121.223 0.163 0.000 2.540 6 L HA 0.307 4.647 4.340 0.000 0.000 0.276 6 L C 1.253 178.090 176.870 -0.055 0.000 1.212 6 L CA 1.048 55.859 54.840 -0.048 0.000 0.893 6 L CB 0.399 42.407 42.059 -0.084 0.000 1.138 6 L HN 1.050 nan 8.230 nan 0.000 0.491 7 K N 1.541 121.875 120.400 -0.110 0.000 2.262 7 K HA 0.252 4.572 4.320 0.000 0.000 0.200 7 K C -0.321 176.225 176.600 -0.091 0.000 1.058 7 K CA 0.399 56.644 56.287 -0.069 0.000 0.974 7 K CB 0.457 32.933 32.500 -0.040 0.000 0.910 7 K HN 0.719 nan 8.250 nan 0.000 0.484 8 S N 0.044 115.661 115.700 -0.138 0.000 2.541 8 S HA 0.365 4.835 4.470 0.000 0.000 0.271 8 S C -1.695 172.808 174.600 -0.162 0.000 1.133 8 S CA -0.936 57.191 58.200 -0.121 0.000 0.876 8 S CB 2.299 65.444 63.200 -0.091 0.000 1.105 8 S HN 0.201 nan 8.310 nan 0.000 0.470 9 K N 2.079 122.393 120.400 -0.143 0.000 2.553 9 K HA 0.535 4.855 4.320 0.000 0.000 0.250 9 K C -1.855 174.656 176.600 -0.149 0.000 0.953 9 K CA -0.468 55.718 56.287 -0.168 0.000 0.800 9 K CB 1.017 33.389 32.500 -0.214 0.000 1.243 9 K HN 0.677 nan 8.250 nan 0.000 0.435 10 I N 3.027 123.522 120.570 -0.125 0.000 2.312 10 I HA 0.224 4.394 4.170 0.000 0.000 0.290 10 I C -0.351 175.689 176.117 -0.128 0.000 1.008 10 I CA -0.486 60.758 61.300 -0.093 0.000 1.226 10 I CB 1.887 39.863 38.000 -0.040 0.000 1.371 10 I HN 0.459 nan 8.210 nan 0.000 0.468 11 S N 4.822 120.419 115.700 -0.172 0.000 2.475 11 S HA 0.469 4.939 4.470 0.000 0.000 0.298 11 S C -0.544 174.108 174.600 0.087 0.000 1.119 11 S CA -0.403 57.620 58.200 -0.294 0.000 1.085 11 S CB 0.677 63.515 63.200 -0.604 0.000 1.028 11 S HN 0.604 nan 8.310 nan 0.000 0.489 12 Y N -1.182 119.300 120.300 0.305 0.000 3.568 12 Y HA -0.248 4.302 4.550 0.000 0.000 0.220 12 Y C 0.611 176.572 175.900 0.102 0.000 1.319 12 Y CA 0.267 58.487 58.100 0.200 0.000 1.629 12 Y CB -2.298 36.247 38.460 0.142 0.000 1.515 12 Y HN 0.777 nan 8.280 nan 0.000 0.613 13 A N 0.393 123.310 122.820 0.163 0.000 2.404 13 A HA 0.571 4.891 4.320 0.000 0.000 0.273 13 A C 0.621 178.250 177.584 0.075 0.000 1.144 13 A CA 0.238 52.331 52.037 0.093 0.000 0.806 13 A CB 0.234 19.267 19.000 0.054 0.000 1.080 13 A HN 0.277 nan 8.150 nan 0.000 0.509 14 T N 2.841 117.433 114.554 0.063 0.000 2.767 14 T HA 0.370 4.720 4.350 0.000 0.000 0.288 14 T C 0.255 174.967 174.700 0.020 0.000 0.963 14 T CA -0.356 61.772 62.100 0.046 0.000 1.019 14 T CB 1.029 69.926 68.868 0.048 0.000 0.923 14 T HN 0.411 nan 8.240 nan 0.000 0.468 15 V N 4.611 124.529 119.914 0.007 0.000 2.529 15 V HA 0.087 4.207 4.120 0.000 0.000 0.292 15 V C 1.757 177.849 176.094 -0.002 0.000 1.028 15 V CA 0.532 62.828 62.300 -0.006 0.000 1.074 15 V CB 0.511 32.323 31.823 -0.017 0.000 0.958 15 V HN 1.179 nan 8.190 nan 0.000 0.481 16 T N 0.913 115.465 114.554 -0.003 0.000 3.015 16 T HA 0.409 4.759 4.350 0.000 0.000 0.250 16 T C 0.658 175.358 174.700 0.000 0.000 1.057 16 T CA 0.457 62.558 62.100 0.001 0.000 1.066 16 T CB 0.563 69.434 68.868 0.004 0.000 0.959 16 T HN 0.979 nan 8.240 nan 0.000 0.488 17 G N 0.910 109.707 108.800 -0.006 0.000 2.698 17 G HA2 0.602 4.562 3.960 0.000 0.000 0.293 17 G HA3 0.602 4.562 3.960 0.000 0.000 0.293 17 G C -2.206 172.685 174.900 -0.015 0.000 1.437 17 G CA -1.223 43.875 45.100 -0.003 0.000 0.852 17 G HN 0.523 nan 8.290 nan 0.000 0.499 18 K N 0.109 120.503 120.400 -0.010 0.000 2.543 18 K HA 0.633 4.953 4.320 0.000 0.000 0.255 18 K C -2.290 174.305 176.600 -0.007 0.000 0.934 18 K CA -1.011 55.261 56.287 -0.025 0.000 0.810 18 K CB 3.033 35.510 32.500 -0.038 0.000 1.315 18 K HN 0.359 nan 8.250 nan 0.000 0.433 19 D N 3.583 123.978 120.400 -0.008 0.000 2.346 19 D HA 0.120 4.760 4.640 0.000 0.000 0.255 19 D C 0.136 176.425 176.300 -0.018 0.000 1.276 19 D CA -0.654 53.367 54.000 0.036 0.000 0.941 19 D CB 1.563 42.443 40.800 0.132 0.000 1.199 19 D HN 0.534 nan 8.370 nan 0.000 0.537 20 L N 3.259 124.401 121.223 -0.136 0.000 2.012 20 L HA 0.140 4.480 4.340 0.000 0.000 0.210 20 L C 0.559 177.205 176.870 -0.373 0.000 1.073 20 L CA 1.759 56.380 54.840 -0.365 0.000 0.748 20 L CB -0.388 41.270 42.059 -0.668 0.000 0.891 20 L HN 0.288 nan 8.230 nan 0.000 0.431 21 F N -0.328 119.667 119.950 0.076 0.000 2.640 21 F HA 0.194 4.721 4.527 0.000 0.000 0.331 21 F C -0.079 175.777 175.800 0.093 0.000 1.200 21 F CA -1.024 57.019 58.000 0.072 0.000 1.278 21 F CB -1.267 37.755 39.000 0.037 0.000 1.571 21 F HN -0.044 nan 8.300 nan 0.000 0.576 22 Y N 1.552 121.910 120.300 0.096 0.000 2.442 22 Y HA 0.480 5.030 4.550 0.000 0.000 0.330 22 Y C 0.048 175.999 175.900 0.086 0.000 1.129 22 Y CA -0.694 57.447 58.100 0.068 0.000 1.365 22 Y CB 0.165 38.640 38.460 0.025 0.000 1.233 22 Y HN 0.244 nan 8.280 nan 0.000 0.529 26 I N 2.326 122.633 120.570 -0.438 0.000 2.436 26 I HA 0.597 4.767 4.170 0.000 0.000 0.289 26 I C -0.859 175.123 176.117 -0.225 0.000 1.010 26 I CA -0.266 60.875 61.300 -0.264 0.000 1.098 26 I CB 1.853 39.750 38.000 -0.172 0.000 1.266 26 I HN 0.579 nan 8.210 nan 0.000 0.434 27 T N 8.251 122.701 114.554 -0.173 0.000 2.767 27 T HA 0.573 4.923 4.350 0.000 0.000 0.288 27 T C -0.251 174.413 174.700 -0.061 0.000 0.963 27 T CA -0.164 61.872 62.100 -0.106 0.000 1.019 27 T CB 0.667 69.487 68.868 -0.079 0.000 0.923 27 T HN 0.331 nan 8.240 nan 0.000 0.468 28 I N 2.442 122.988 120.570 -0.039 0.000 2.466 28 I HA 0.234 4.404 4.170 0.000 0.000 0.289 28 I C 0.001 176.113 176.117 -0.008 0.000 1.026 28 I CA -1.130 60.156 61.300 -0.023 0.000 1.078 28 I CB 1.878 39.864 38.000 -0.024 0.000 1.249 28 I HN 0.509 nan 8.210 nan 0.000 0.429 29 D N 4.259 124.657 120.400 -0.002 0.000 2.772 29 D HA -0.124 4.516 4.640 0.000 0.000 0.227 29 D C 1.339 177.642 176.300 0.004 0.000 1.114 29 D CA 0.627 54.630 54.000 0.004 0.000 0.832 29 D CB 1.004 41.807 40.800 0.005 0.000 1.154 29 D HN 0.681 nan 8.370 nan 0.000 0.514 30 S N 3.271 118.975 115.700 0.007 0.000 2.447 30 S HA -0.152 4.318 4.470 0.000 0.000 0.233 30 S C 1.365 175.968 174.600 0.005 0.000 1.006 30 S CA 0.469 58.674 58.200 0.008 0.000 0.957 30 S CB 0.046 63.253 63.200 0.012 0.000 0.773 30 S HN 0.530 nan 8.310 nan 0.000 0.507 31 E N 1.208 121.411 120.200 0.005 0.000 2.107 31 E HA 0.170 4.520 4.350 0.000 0.000 0.191 31 E C 1.106 177.706 176.600 0.000 0.000 0.982 31 E CA 0.248 56.649 56.400 0.003 0.000 0.809 31 E CB -0.253 29.449 29.700 0.003 0.000 0.756 31 E HN 0.616 nan 8.360 nan 0.000 0.459 35 Q N 0.503 120.297 119.800 -0.009 0.000 2.135 35 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 35 Q C 1.598 177.586 176.000 -0.020 0.000 0.981 35 Q CA 1.911 57.707 55.803 -0.013 0.000 0.856 35 Q CB -0.010 28.721 28.738 -0.012 0.000 0.902 35 Q HN 0.418 nan 8.270 nan 0.000 0.425 36 A N 0.743 123.549 122.820 -0.022 0.000 2.251 36 A HA -0.008 4.312 4.320 0.000 0.000 0.209 36 A C 0.603 178.169 177.584 -0.031 0.000 1.187 36 A CA 0.322 52.339 52.037 -0.033 0.000 0.823 36 A CB -0.063 18.913 19.000 -0.039 0.000 0.846 36 A HN 0.492 nan 8.150 nan 0.000 0.486 37 N N -0.881 117.807 118.700 -0.020 0.000 2.727 37 N HA -0.161 4.579 4.740 0.000 0.000 0.249 37 N C -0.676 174.825 175.510 -0.014 0.000 1.048 37 N CA 0.742 53.782 53.050 -0.015 0.000 0.714 37 N CB -1.791 36.686 38.487 -0.017 0.000 0.959 37 N HN 0.549 nan 8.380 nan 0.000 0.544 38 I N 1.352 121.914 120.570 -0.013 0.000 2.359 38 I HA 0.370 4.540 4.170 0.000 0.000 0.294 38 I C 1.192 177.312 176.117 0.004 0.000 0.987 38 I CA -1.074 60.222 61.300 -0.007 0.000 1.225 38 I CB 0.948 38.941 38.000 -0.013 0.000 1.366 38 I HN 0.168 nan 8.210 nan 0.000 0.466 39 I N 1.862 122.439 120.570 0.013 0.000 2.793 39 I HA 0.499 4.669 4.170 0.000 0.000 0.313 39 I C 0.153 176.290 176.117 0.034 0.000 0.998 39 I CA -0.748 60.564 61.300 0.020 0.000 1.140 39 I CB 1.240 39.251 38.000 0.018 0.000 1.327 39 I HN 0.554 nan 8.210 nan 0.000 0.491 40 E N 3.140 123.363 120.200 0.039 0.000 2.452 40 E HA -0.021 4.329 4.350 0.000 0.000 0.261 40 E C -0.162 176.481 176.600 0.072 0.000 0.987 40 E CA 0.374 56.810 56.400 0.060 0.000 0.926 40 E CB 0.180 29.914 29.700 0.056 0.000 0.934 40 E HN 0.833 nan 8.360 nan 0.000 0.452 41 N N 1.600 120.377 118.700 0.128 0.000 2.909 41 N HA -0.226 4.514 4.740 0.000 0.000 0.242 41 N C -0.590 174.985 175.510 0.109 0.000 0.975 41 N CA 1.203 54.333 53.050 0.133 0.000 0.921 41 N CB -1.103 37.396 38.487 0.020 0.000 1.112 41 N HN 0.696 nan 8.380 nan 0.000 0.581 42 E N 1.573 121.831 120.200 0.096 0.000 2.392 42 E HA 0.098 4.448 4.350 0.000 0.000 0.264 42 E C 0.277 176.941 176.600 0.106 0.000 1.024 42 E CA -0.189 56.257 56.400 0.077 0.000 0.903 42 E CB 0.653 30.382 29.700 0.048 0.000 0.963 42 E HN 0.079 nan 8.360 nan 0.000 0.432 43 K N 3.314 123.770 120.400 0.093 0.000 2.322 43 K HA 0.208 4.529 4.320 0.000 0.000 0.283 43 K C -0.843 175.806 176.600 0.081 0.000 1.042 43 K CA -0.501 55.847 56.287 0.102 0.000 0.958 43 K CB 0.625 33.180 32.500 0.091 0.000 0.984 43 K HN 0.365 nan 8.250 nan 0.000 0.473 44 V N 0.764 120.719 119.914 0.068 0.000 3.007 44 V HA 0.387 4.507 4.120 0.000 0.000 0.311 44 V C -1.030 175.098 176.094 0.057 0.000 1.120 44 V CA -1.156 61.171 62.300 0.046 0.000 0.980 44 V CB 1.644 33.470 31.823 0.005 0.000 1.033 44 V HN 0.888 nan 8.190 nan 0.000 0.429 45 Q N 1.554 121.399 119.800 0.075 0.000 2.243 45 Q HA 0.692 5.032 4.340 0.000 0.000 0.252 45 Q C -1.506 174.515 176.000 0.036 0.000 0.909 45 Q CA -0.539 55.312 55.803 0.080 0.000 0.922 45 Q CB 1.891 30.728 28.738 0.165 0.000 1.215 45 Q HN 0.812 nan 8.270 nan 0.000 0.427 46 V N 5.149 125.073 119.914 0.017 0.000 2.444 46 V HA 0.440 4.560 4.120 0.000 0.000 0.294 46 V C -0.443 175.645 176.094 -0.010 0.000 1.022 46 V CA -0.713 61.586 62.300 -0.002 0.000 0.850 46 V CB 1.486 33.292 31.823 -0.029 0.000 0.992 46 V HN 0.654 nan 8.190 nan 0.000 0.426 47 V N 1.626 121.530 119.914 -0.016 0.000 2.680 47 V HA 0.723 4.844 4.120 0.000 0.000 0.309 47 V C -0.578 175.433 176.094 -0.139 0.000 1.052 47 V CA -0.703 61.561 62.300 -0.060 0.000 0.908 47 V CB 2.140 33.938 31.823 -0.041 0.000 1.001 47 V HN 0.745 nan 8.190 nan 0.000 0.431 48 N N 2.940 121.551 118.700 -0.148 0.000 2.446 48 N HA 0.433 5.173 4.740 0.000 0.000 0.265 48 N C 0.223 175.612 175.510 -0.201 0.000 0.975 48 N CA -0.557 52.397 53.050 -0.159 0.000 0.928 48 N CB 1.823 40.251 38.487 -0.098 0.000 1.160 48 N HN 0.722 nan 8.380 nan 0.000 0.495 49 L N 3.252 124.318 121.223 -0.261 0.000 2.291 49 L HA 0.087 4.427 4.340 0.000 0.000 0.214 49 L C 1.988 178.782 176.870 -0.128 0.000 1.120 49 L CA 0.850 55.542 54.840 -0.247 0.000 0.799 49 L CB -0.260 41.623 42.059 -0.293 0.000 0.925 49 L HN 0.608 nan 8.230 nan 0.000 0.446 50 N N 0.273 118.917 118.700 -0.094 0.000 2.173 50 N HA -0.110 4.631 4.740 0.000 0.000 0.184 50 N C 1.049 176.527 175.510 -0.053 0.000 1.025 50 N CA 1.465 54.481 53.050 -0.057 0.000 0.852 50 N CB -0.063 38.400 38.487 -0.042 0.000 0.998 50 N HN 0.478 nan 8.380 nan 0.000 0.427 51 N N -0.798 117.866 118.700 -0.060 0.000 2.197 51 N HA 0.100 4.840 4.740 0.000 0.000 0.201 51 N C 1.025 176.503 175.510 -0.053 0.000 1.148 51 N CA 0.751 53.772 53.050 -0.049 0.000 0.883 51 N CB 0.395 38.856 38.487 -0.042 0.000 1.012 51 N HN 0.169 nan 8.380 nan 0.000 0.507 52 G N -0.170 108.588 108.800 -0.070 0.000 2.184 52 G HA2 -0.293 3.668 3.960 0.000 0.000 0.264 52 G HA3 -0.293 3.668 3.960 0.000 0.000 0.264 52 G C -0.361 174.504 174.900 -0.058 0.000 0.975 52 G CA 0.268 45.327 45.100 -0.068 0.000 0.642 52 G HN 0.398 nan 8.290 nan 0.000 0.536 53 E N 0.519 120.686 120.200 -0.056 0.000 2.392 53 E HA 0.366 4.716 4.350 0.000 0.000 0.264 53 E C 0.768 177.341 176.600 -0.045 0.000 1.024 53 E CA 0.287 56.660 56.400 -0.045 0.000 0.903 53 E CB 0.504 30.178 29.700 -0.045 0.000 0.963 53 E HN 0.556 nan 8.360 nan 0.000 0.432 54 R N 2.121 122.603 120.500 -0.030 0.000 2.532 54 R HA 0.527 4.867 4.340 0.000 0.000 0.297 54 R C -0.621 175.672 176.300 -0.012 0.000 0.984 54 R CA -0.744 55.345 56.100 -0.018 0.000 0.884 54 R CB 0.945 31.240 30.300 -0.007 0.000 1.182 54 R HN 0.298 nan 8.270 nan 0.000 0.442 55 L N -1.869 119.350 121.223 -0.007 0.000 2.479 55 L HA 0.651 4.991 4.340 0.000 0.000 0.255 55 L C -0.986 175.888 176.870 0.007 0.000 1.026 55 L CA -0.941 53.895 54.840 -0.006 0.000 0.842 55 L CB 2.047 44.093 42.059 -0.021 0.000 1.444 55 L HN 0.444 nan 8.230 nan 0.000 0.409 56 E N -0.107 120.100 120.200 0.013 0.000 2.212 56 E HA 0.768 5.118 4.350 0.000 0.000 0.268 56 E C -1.024 175.589 176.600 0.021 0.000 0.902 56 E CA -0.729 55.688 56.400 0.028 0.000 0.779 56 E CB 2.369 32.094 29.700 0.043 0.000 1.172 56 E HN 0.810 nan 8.360 nan 0.000 0.409 57 T N 0.717 115.284 114.554 0.023 0.000 2.653 57 T HA 0.407 4.757 4.350 0.000 0.000 0.306 57 T C -1.968 172.769 174.700 0.062 0.000 1.426 57 T CA -0.644 61.465 62.100 0.015 0.000 1.008 57 T CB 0.498 69.303 68.868 -0.105 0.000 1.692 57 T HN 0.447 nan 8.240 nan 0.000 0.483 58 Y N -0.524 119.761 120.300 -0.025 0.000 2.587 58 Y HA 0.865 5.415 4.550 0.000 0.000 0.337 58 Y C -0.867 175.011 175.900 -0.036 0.000 1.065 58 Y CA -1.275 56.813 58.100 -0.020 0.000 1.126 58 Y CB 0.588 39.041 38.460 -0.012 0.000 1.279 58 Y HN 0.324 nan 8.280 nan 0.000 0.489 59 V N 3.737 123.692 119.914 0.069 0.000 2.439 59 V HA 0.348 4.468 4.120 0.000 0.000 0.282 59 V C -0.012 176.114 176.094 0.054 0.000 1.039 59 V CA -0.667 61.623 62.300 -0.016 0.000 0.913 59 V CB 0.958 32.792 31.823 0.018 0.000 0.983 59 V HN 0.675 nan 8.190 nan 0.000 0.460 60 I N 4.246 124.789 120.570 -0.045 0.000 2.441 60 I HA 0.399 4.569 4.170 0.000 0.000 0.295 60 I C 0.266 176.391 176.117 0.013 0.000 0.994 60 I CA -0.753 60.558 61.300 0.018 0.000 1.144 60 I CB 1.681 39.654 38.000 -0.045 0.000 1.314 60 I HN 0.492 nan 8.210 nan 0.000 0.445 61 K N 3.882 124.308 120.400 0.042 0.000 2.379 61 K HA 0.333 4.653 4.320 0.000 0.000 0.284 61 K C 0.280 176.898 176.600 0.030 0.000 1.044 61 K CA -0.195 56.111 56.287 0.031 0.000 0.974 61 K CB 0.942 33.464 32.500 0.036 0.000 0.962 61 K HN 0.821 nan 8.250 nan 0.000 0.474 62 G N 1.964 110.775 108.800 0.017 0.000 2.488 62 G HA2 0.127 4.087 3.960 0.000 0.000 0.318 62 G HA3 0.127 4.087 3.960 0.000 0.000 0.318 62 G C -0.522 174.390 174.900 0.020 0.000 1.188 62 G CA -0.586 44.525 45.100 0.019 0.000 0.944 62 G HN 0.475 nan 8.290 nan 0.000 0.495 63 E N 1.095 121.308 120.200 0.020 0.000 2.384 63 E HA 0.106 4.456 4.350 0.000 0.000 0.266 63 E C -2.037 174.571 176.600 0.014 0.000 1.012 63 E CA -1.214 55.197 56.400 0.018 0.000 0.901 63 E CB 1.068 30.779 29.700 0.018 0.000 0.967 63 E HN 0.160 nan 8.360 nan 0.000 0.435 64 P HA -0.008 nan 4.420 nan 0.000 0.267 64 P C -0.480 176.825 177.300 0.009 0.000 1.205 64 P CA 0.300 63.406 63.100 0.010 0.000 0.765 64 P CB 0.188 31.894 31.700 0.009 0.000 0.828 65 N N -0.254 118.451 118.700 0.008 0.000 2.878 65 N HA -0.206 4.534 4.740 0.000 0.000 0.247 65 N C 0.825 176.339 175.510 0.008 0.000 1.021 65 N CA 1.037 54.091 53.050 0.007 0.000 0.873 65 N CB -1.906 36.585 38.487 0.006 0.000 1.128 65 N HN 0.536 nan 8.380 nan 0.000 0.571 66 S N 0.260 115.965 115.700 0.009 0.000 2.461 66 S HA -0.009 4.461 4.470 0.000 0.000 0.228 66 S C 0.911 175.517 174.600 0.009 0.000 1.005 66 S CA 0.961 59.167 58.200 0.010 0.000 0.942 66 S CB -0.031 63.176 63.200 0.012 0.000 0.776 66 S HN 0.401 nan 8.310 nan 0.000 0.514 67 K N 0.435 120.840 120.400 0.009 0.000 3.274 67 K HA -0.130 4.190 4.320 0.000 0.000 0.300 67 K C -0.554 176.051 176.600 0.009 0.000 1.230 67 K CA 1.001 57.294 56.287 0.010 0.000 0.884 67 K CB -2.742 29.765 32.500 0.012 0.000 1.242 67 K HN 0.498 nan 8.250 nan 0.000 0.467 68 T N 1.876 116.434 114.554 0.007 0.000 2.908 68 T HA 0.130 4.480 4.350 0.000 0.000 0.301 68 T C 0.391 175.089 174.700 -0.003 0.000 1.019 68 T CA 0.244 62.346 62.100 0.004 0.000 1.152 68 T CB 0.515 69.386 68.868 0.005 0.000 0.966 68 T HN 0.107 nan 8.240 nan 0.000 0.540 69 I N 3.007 123.573 120.570 -0.007 0.000 2.517 69 I HA 0.480 4.651 4.170 0.000 0.000 0.280 69 I C -0.115 175.985 176.117 -0.029 0.000 1.061 69 I CA -0.738 60.551 61.300 -0.018 0.000 1.091 69 I CB 0.810 38.806 38.000 -0.008 0.000 1.205 69 I HN 0.666 nan 8.210 nan 0.000 0.459 70 A N 6.850 129.642 122.820 -0.048 0.000 2.371 70 A HA 0.870 5.190 4.320 0.000 0.000 0.311 70 A C -1.160 176.364 177.584 -0.100 0.000 1.068 70 A CA -0.464 51.539 52.037 -0.057 0.000 0.744 70 A CB 1.570 20.546 19.000 -0.039 0.000 1.239 70 A HN 0.477 nan 8.150 nan 0.000 0.435 71 L N 2.669 123.834 121.223 -0.097 0.000 2.272 71 L HA 0.400 4.740 4.340 0.000 0.000 0.289 71 L C -0.049 176.736 176.870 -0.142 0.000 1.032 71 L CA 0.245 55.006 54.840 -0.132 0.000 0.810 71 L CB 1.187 43.183 42.059 -0.105 0.000 1.205 71 L HN 0.813 nan 8.230 nan 0.000 0.422 72 N N 1.279 119.849 118.700 -0.217 0.000 2.432 72 N HA 0.846 5.587 4.740 0.000 0.000 0.292 72 N C 0.299 175.697 175.510 -0.186 0.000 1.193 72 N CA -0.249 52.668 53.050 -0.221 0.000 0.878 72 N CB 1.612 39.775 38.487 -0.541 0.000 1.252 72 N HN 0.739 nan 8.380 nan 0.000 0.520 73 G N 0.609 109.356 108.800 -0.088 0.000 2.601 73 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 73 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 73 G C -1.824 173.007 174.900 -0.114 0.000 1.294 73 G CA -0.523 44.537 45.100 -0.067 0.000 0.912 73 G HN 0.491 nan 8.290 nan 0.000 0.574 74 P HA 0.038 nan 4.420 nan 0.000 0.219 74 P C 2.163 179.411 177.300 -0.086 0.000 1.146 74 P CA 2.726 65.775 63.100 -0.086 0.000 0.808 74 P CB -0.255 31.417 31.700 -0.045 0.000 0.779 75 A N 0.225 122.990 122.820 -0.091 0.000 2.024 75 A HA -0.159 4.161 4.320 0.000 0.000 0.220 75 A C 2.265 179.794 177.584 -0.093 0.000 1.164 75 A CA 1.874 53.856 52.037 -0.092 0.000 0.643 75 A CB -1.495 17.437 19.000 -0.113 0.000 0.806 75 A HN 0.213 nan 8.150 nan 0.000 0.451 76 A N -0.062 122.694 122.820 -0.106 0.000 1.978 76 A HA -0.189 4.132 4.320 0.000 0.000 0.220 76 A C 2.139 179.672 177.584 -0.084 0.000 1.170 76 A CA 1.458 53.437 52.037 -0.097 0.000 0.636 76 A CB -0.460 18.472 19.000 -0.113 0.000 0.810 76 A HN 0.576 nan 8.150 nan 0.000 0.448 77 R N -0.960 119.489 120.500 -0.086 0.000 2.285 77 R HA 0.023 4.364 4.340 0.000 0.000 0.213 77 R C 0.887 177.155 176.300 -0.053 0.000 1.068 77 R CA 0.549 56.609 56.100 -0.068 0.000 1.004 77 R CB -0.009 30.252 30.300 -0.065 0.000 0.873 77 R HN 0.317 nan 8.270 nan 0.000 0.467 78 R N -0.010 120.457 120.500 -0.055 0.000 2.468 78 R HA 0.141 4.482 4.340 0.000 0.000 0.280 78 R C 0.296 176.567 176.300 -0.049 0.000 0.963 78 R CA 0.103 56.174 56.100 -0.048 0.000 1.083 78 R CB 0.321 30.592 30.300 -0.048 0.000 1.200 78 R HN 0.228 nan 8.270 nan 0.000 0.541 79 C N -1.693 117.578 119.300 -0.049 0.000 3.318 79 C HA 0.712 5.172 4.460 0.000 0.000 0.322 79 C C -1.133 173.834 174.990 -0.038 0.000 1.398 79 C CA -0.919 58.072 59.018 -0.045 0.000 1.339 79 C CB 2.748 30.458 27.740 -0.049 0.000 1.668 79 C HN 0.086 nan 8.230 nan 0.000 0.462 80 E N 0.426 120.607 120.200 -0.032 0.000 2.369 80 E HA 0.543 4.894 4.350 0.000 0.000 0.270 80 E C -0.600 175.988 176.600 -0.020 0.000 0.909 80 E CA -0.677 55.709 56.400 -0.024 0.000 0.775 80 E CB 2.067 31.756 29.700 -0.019 0.000 1.270 80 E HN 0.782 nan 8.360 nan 0.000 0.445 81 I N 1.094 121.656 120.570 -0.014 0.000 2.845 81 I HA -0.010 4.160 4.170 0.000 0.000 0.296 81 I C 1.495 177.609 176.117 -0.006 0.000 1.216 81 I CA 1.759 63.054 61.300 -0.009 0.000 1.438 81 I CB 0.026 38.023 38.000 -0.004 0.000 1.342 81 I HN 0.888 nan 8.210 nan 0.000 0.577 82 G N 3.789 112.588 108.800 -0.002 0.000 2.217 82 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 82 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 82 G C 0.036 174.939 174.900 0.004 0.000 0.990 82 G CA -0.285 44.817 45.100 0.004 0.000 0.627 82 G HN 0.603 nan 8.290 nan 0.000 0.522 83 D N 1.362 121.758 120.400 -0.006 0.000 2.399 83 D HA 0.422 5.062 4.640 0.000 0.000 0.241 83 D C 0.838 177.134 176.300 -0.005 0.000 1.133 83 D CA 0.503 54.495 54.000 -0.014 0.000 0.890 83 D CB 0.518 41.300 40.800 -0.031 0.000 1.201 83 D HN 0.520 nan 8.370 nan 0.000 0.432 84 Q N 0.991 120.786 119.800 -0.009 0.000 2.257 84 Q HA 0.553 4.893 4.340 0.000 0.000 0.255 84 Q C -0.494 175.456 176.000 -0.082 0.000 0.920 84 Q CA -0.531 55.278 55.803 0.009 0.000 0.927 84 Q CB 1.604 30.394 28.738 0.087 0.000 1.229 84 Q HN 0.286 nan 8.270 nan 0.000 0.433 85 L N 1.864 123.059 121.223 -0.046 0.000 2.333 85 L HA 0.604 4.944 4.340 0.000 0.000 0.269 85 L C -0.884 176.029 176.870 0.073 0.000 1.010 85 L CA -0.983 53.818 54.840 -0.065 0.000 0.818 85 L CB 0.971 43.018 42.059 -0.019 0.000 1.306 85 L HN 0.453 nan 8.230 nan 0.000 0.430 86 F N 1.924 121.785 119.950 -0.149 0.000 2.450 86 F HA 0.599 5.126 4.527 0.000 0.000 0.332 86 F C 0.067 175.804 175.800 -0.104 0.000 1.093 86 F CA -1.419 56.489 58.000 -0.153 0.000 1.003 86 F CB 1.501 40.399 39.000 -0.170 0.000 1.151 86 F HN 0.140 nan 8.300 nan 0.000 0.474 87 I N 4.598 125.213 120.570 0.075 0.000 2.439 87 I HA 0.438 4.608 4.170 0.000 0.000 0.285 87 I C -0.807 175.281 176.117 -0.049 0.000 1.021 87 I CA -0.242 61.061 61.300 0.005 0.000 1.091 87 I CB 1.770 39.763 38.000 -0.012 0.000 1.242 87 I HN 0.352 nan 8.210 nan 0.000 0.439 88 I N 4.670 125.198 120.570 -0.070 0.000 2.509 88 I HA 0.450 4.620 4.170 0.000 0.000 0.293 88 I C -0.166 175.816 176.117 -0.225 0.000 1.020 88 I CA -0.298 60.889 61.300 -0.188 0.000 1.088 88 I CB 2.189 40.062 38.000 -0.211 0.000 1.267 88 I HN 0.465 nan 8.210 nan 0.000 0.430 89 S N 4.392 119.909 115.700 -0.304 0.000 2.542 89 S HA 0.714 5.184 4.470 0.000 0.000 0.293 89 S C -1.355 173.027 174.600 -0.363 0.000 1.089 89 S CA -0.342 57.725 58.200 -0.221 0.000 0.961 89 S CB 0.926 64.077 63.200 -0.082 0.000 1.062 89 S HN 0.349 nan 8.310 nan 0.000 0.483 90 Y N 0.730 121.031 120.300 0.001 0.000 2.549 90 Y HA 0.663 5.213 4.550 0.000 0.000 0.339 90 Y C 0.691 176.592 175.900 0.001 0.000 1.053 90 Y CA -0.614 57.486 58.100 0.000 0.000 1.105 90 Y CB 2.187 40.648 38.460 0.002 0.000 1.258 90 Y HN 0.577 nan 8.280 nan 0.000 0.478 91 T N 1.091 115.746 114.554 0.168 0.000 2.900 91 T HA 0.465 4.815 4.350 0.000 0.000 0.295 91 T C -1.407 173.342 174.700 0.081 0.000 1.044 91 T CA -0.780 61.376 62.100 0.093 0.000 0.995 91 T CB 0.976 69.876 68.868 0.053 0.000 1.072 91 T HN 0.524 nan 8.240 nan 0.000 0.473 92 Q N 1.981 121.812 119.800 0.051 0.000 2.278 92 Q HA 0.624 4.964 4.340 0.000 0.000 0.257 92 Q C -0.313 175.702 176.000 0.025 0.000 0.928 92 Q CA -0.530 55.292 55.803 0.032 0.000 0.932 92 Q CB 1.573 30.323 28.738 0.020 0.000 1.221 92 Q HN 0.628 nan 8.270 nan 0.000 0.434 93 V N -1.678 118.249 119.914 0.022 0.000 3.078 93 V HA 0.607 4.728 4.120 0.000 0.000 0.311 93 V C -0.871 175.230 176.094 0.012 0.000 1.138 93 V CA -1.233 61.077 62.300 0.017 0.000 1.007 93 V CB 2.409 34.244 31.823 0.019 0.000 1.045 93 V HN 0.620 nan 8.190 nan 0.000 0.432 94 D N 3.836 124.242 120.400 0.009 0.000 2.336 94 D HA 0.377 5.017 4.640 0.000 0.000 0.249 94 D C -1.469 174.835 176.300 0.007 0.000 1.213 94 D CA -2.066 51.938 54.000 0.007 0.000 0.870 94 D CB 1.898 42.702 40.800 0.005 0.000 1.076 94 D HN 0.523 nan 8.370 nan 0.000 0.483 95 P HA -0.065 nan 4.420 nan 0.000 0.242 95 P C 0.968 178.271 177.300 0.005 0.000 1.197 95 P CA 0.622 63.726 63.100 0.007 0.000 0.765 95 P CB -0.085 31.619 31.700 0.006 0.000 0.936 96 T N -3.905 110.652 114.554 0.004 0.000 3.088 96 T HA 0.110 4.460 4.350 0.000 0.000 0.259 96 T C 1.079 175.781 174.700 0.004 0.000 1.122 96 T CA -0.038 62.064 62.100 0.003 0.000 1.095 96 T CB -0.197 68.673 68.868 0.003 0.000 0.930 96 T HN 0.042 nan 8.240 nan 0.000 0.508 97 R N 1.472 121.975 120.500 0.004 0.000 2.577 97 R HA 0.372 4.712 4.340 0.000 0.000 0.269 97 R C 0.390 176.693 176.300 0.005 0.000 1.084 97 R CA -0.662 55.440 56.100 0.004 0.000 1.163 97 R CB 0.459 30.762 30.300 0.005 0.000 1.100 97 R HN 0.324 nan 8.270 nan 0.000 0.547 98 E N 1.316 121.518 120.200 0.004 0.000 2.409 98 E HA -0.000 4.350 4.350 0.000 0.000 0.257 98 E C -0.292 176.311 176.600 0.005 0.000 1.150 98 E CA -0.014 56.389 56.400 0.004 0.000 0.942 98 E CB 0.446 30.148 29.700 0.002 0.000 0.979 98 E HN 0.344 nan 8.360 nan 0.000 0.447 99 N N 0.790 119.493 118.700 0.004 0.000 2.482 99 N HA 0.080 4.821 4.740 0.000 0.000 0.260 99 N C -0.082 175.431 175.510 0.004 0.000 1.236 99 N CA -0.157 52.896 53.050 0.006 0.000 0.938 99 N CB 0.406 38.896 38.487 0.005 0.000 1.128 99 N HN 0.269 nan 8.380 nan 0.000 0.448 100 I N 1.073 121.647 120.570 0.007 0.000 2.396 100 I HA 0.058 4.228 4.170 0.000 0.000 0.289 100 I C 0.942 177.058 176.117 -0.002 0.000 1.056 100 I CA -0.135 61.167 61.300 0.003 0.000 1.365 100 I CB -0.097 37.908 38.000 0.008 0.000 1.407 100 I HN 0.294 nan 8.210 nan 0.000 0.509 101 K N 8.894 129.290 120.400 -0.007 0.000 2.284 101 K HA 0.323 4.643 4.320 0.000 0.000 0.287 101 K C -2.179 174.409 176.600 -0.020 0.000 1.081 101 K CA -1.354 54.926 56.287 -0.012 0.000 0.910 101 K CB 0.674 33.167 32.500 -0.012 0.000 1.088 101 K HN 0.323 nan 8.250 nan 0.000 0.478 102 P HA 0.041 nan 4.420 nan 0.000 0.271 102 P C -1.138 176.134 177.300 -0.046 0.000 1.218 102 P CA -0.350 62.724 63.100 -0.044 0.000 0.780 102 P CB 0.677 32.342 31.700 -0.059 0.000 0.901 103 K N 2.825 123.194 120.400 -0.051 0.000 2.285 103 K HA 0.326 4.646 4.320 0.000 0.000 0.286 103 K C -0.754 175.807 176.600 -0.064 0.000 1.072 103 K CA -0.012 56.246 56.287 -0.048 0.000 0.913 103 K CB -0.472 32.003 32.500 -0.041 0.000 1.067 103 K HN 0.386 nan 8.250 nan 0.000 0.479 104 L N 4.787 125.973 121.223 -0.061 0.000 2.313 104 L HA 0.515 4.855 4.340 0.000 0.000 0.283 104 L C -0.828 176.005 176.870 -0.062 0.000 1.013 104 L CA -1.339 53.455 54.840 -0.077 0.000 0.816 104 L CB 1.800 43.811 42.059 -0.080 0.000 1.236 104 L HN 0.249 nan 8.230 nan 0.000 0.419 105 V N 1.927 121.800 119.914 -0.069 0.000 2.376 105 V HA 0.275 4.395 4.120 0.000 0.000 0.287 105 V C -0.658 175.413 176.094 -0.037 0.000 1.015 105 V CA -0.477 61.797 62.300 -0.043 0.000 0.834 105 V CB 1.846 33.648 31.823 -0.035 0.000 1.001 105 V HN 0.633 nan 8.190 nan 0.000 0.428 106 D N 4.473 124.867 120.400 -0.011 0.000 2.392 106 D HA 0.373 5.013 4.640 0.000 0.000 0.228 106 D C 0.565 176.897 176.300 0.053 0.000 1.074 106 D CA -0.271 53.749 54.000 0.033 0.000 0.838 106 D CB 1.852 42.671 40.800 0.032 0.000 1.067 106 D HN 0.430 nan 8.370 nan 0.000 0.511 107 L N 2.890 124.170 121.223 0.095 0.000 2.592 107 L HA 0.149 4.489 4.340 0.000 0.000 0.227 107 L C 1.588 178.498 176.870 0.067 0.000 1.127 107 L CA -0.010 54.876 54.840 0.076 0.000 0.884 107 L CB -0.115 41.995 42.059 0.085 0.000 1.065 107 L HN 0.223 nan 8.230 nan 0.000 0.457 108 K N 0.000 120.435 120.400 0.059 0.000 2.780 108 K HA 0.000 4.320 4.320 0.000 0.000 0.191 108 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 108 K CB 0.000 32.302 32.500 -0.330 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543