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_G 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 0.000 176.870 176.870 -0.000 0.000 1.165 2 L CA 0.000 54.841 54.840 0.002 0.000 0.813 2 L CB 0.000 42.060 42.059 0.002 0.000 0.961 3 I N -2.046 118.526 120.570 0.003 0.000 3.002 3 I HA 0.748 4.918 4.170 -0.000 0.000 0.310 3 I C -0.485 175.637 176.117 0.008 0.000 1.087 3 I CA -0.690 60.610 61.300 0.000 0.000 1.017 3 I CB 2.354 40.356 38.000 0.003 0.000 1.226 3 I HN 0.399 nan 8.210 nan 0.000 0.443 4 S N 2.636 118.334 115.700 -0.003 0.000 2.480 4 S HA 0.689 5.159 4.470 -0.000 0.000 0.286 4 S C -0.239 174.401 174.600 0.067 0.000 1.180 4 S CA -0.612 57.597 58.200 0.015 0.000 1.075 4 S CB 1.479 64.636 63.200 -0.071 0.000 0.996 4 S HN 0.646 nan 8.310 nan 0.000 0.487 5 V N 1.443 121.442 119.914 0.142 0.000 3.078 5 V HA 0.686 4.806 4.120 -0.000 0.000 0.311 5 V C -0.559 175.675 176.094 0.233 0.000 1.138 5 V CA -1.389 61.013 62.300 0.170 0.000 1.007 5 V CB 1.461 33.334 31.823 0.083 0.000 1.045 5 V HN 0.652 nan 8.190 nan 0.000 0.432 6 L N 2.583 123.903 121.223 0.162 0.000 2.499 6 L HA 0.327 4.667 4.340 -0.000 0.000 0.273 6 L C 1.203 178.039 176.870 -0.057 0.000 1.195 6 L CA 1.029 55.840 54.840 -0.049 0.000 0.882 6 L CB 0.393 42.401 42.059 -0.084 0.000 1.133 6 L HN 1.048 nan 8.230 nan 0.000 0.483 7 K N 1.509 121.842 120.400 -0.112 0.000 2.329 7 K HA 0.264 4.584 4.320 -0.000 0.000 0.198 7 K C -0.344 176.201 176.600 -0.091 0.000 1.085 7 K CA 0.288 56.534 56.287 -0.070 0.000 0.961 7 K CB 0.509 32.985 32.500 -0.040 0.000 0.971 7 K HN 0.708 nan 8.250 nan 0.000 0.502 8 S N 0.133 115.749 115.700 -0.141 0.000 2.533 8 S HA 0.351 4.821 4.470 -0.000 0.000 0.271 8 S C -1.735 172.767 174.600 -0.164 0.000 1.143 8 S CA -0.891 57.235 58.200 -0.123 0.000 0.891 8 S CB 2.347 65.492 63.200 -0.091 0.000 1.105 8 S HN 0.203 nan 8.310 nan 0.000 0.468 9 K N 2.184 122.497 120.400 -0.145 0.000 2.553 9 K HA 0.570 4.890 4.320 -0.000 0.000 0.250 9 K C -1.851 174.661 176.600 -0.147 0.000 0.953 9 K CA -0.485 55.701 56.287 -0.169 0.000 0.800 9 K CB 1.039 33.411 32.500 -0.214 0.000 1.243 9 K HN 0.656 nan 8.250 nan 0.000 0.435 10 I N 3.012 123.507 120.570 -0.126 0.000 2.330 10 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 10 I C -0.443 175.598 176.117 -0.126 0.000 1.001 10 I CA -0.517 60.727 61.300 -0.092 0.000 1.193 10 I CB 1.933 39.909 38.000 -0.040 0.000 1.345 10 I HN 0.459 nan 8.210 nan 0.000 0.461 11 S N 4.892 120.489 115.700 -0.171 0.000 2.475 11 S HA 0.463 4.933 4.470 -0.000 0.000 0.298 11 S C -0.540 174.111 174.600 0.085 0.000 1.119 11 S CA -0.380 57.641 58.200 -0.298 0.000 1.085 11 S CB 0.615 63.474 63.200 -0.568 0.000 1.028 11 S HN 0.599 nan 8.310 nan 0.000 0.489 12 Y N -1.070 119.404 120.300 0.290 0.000 3.568 12 Y HA -0.249 4.301 4.550 -0.000 0.000 0.220 12 Y C 0.649 176.609 175.900 0.101 0.000 1.319 12 Y CA 0.256 58.476 58.100 0.200 0.000 1.629 12 Y CB -2.291 36.254 38.460 0.141 0.000 1.515 12 Y HN 0.789 nan 8.280 nan 0.000 0.613 13 A N 0.352 123.268 122.820 0.160 0.000 2.454 13 A HA 0.559 4.879 4.320 -0.000 0.000 0.260 13 A C 0.645 178.273 177.584 0.075 0.000 1.106 13 A CA 0.375 52.467 52.037 0.092 0.000 0.780 13 A CB 0.245 19.276 19.000 0.052 0.000 1.044 13 A HN 0.285 nan 8.150 nan 0.000 0.498 14 T N 2.829 117.419 114.554 0.061 0.000 2.767 14 T HA 0.375 4.725 4.350 -0.000 0.000 0.284 14 T C 0.175 174.886 174.700 0.018 0.000 0.973 14 T CA -0.377 61.750 62.100 0.044 0.000 0.996 14 T CB 1.062 69.958 68.868 0.047 0.000 0.927 14 T HN 0.418 nan 8.240 nan 0.000 0.456 15 V N 4.677 124.594 119.914 0.005 0.000 2.493 15 V HA 0.069 4.189 4.120 -0.000 0.000 0.292 15 V C 1.799 177.890 176.094 -0.004 0.000 1.016 15 V CA 0.588 62.883 62.300 -0.009 0.000 1.097 15 V CB 0.390 32.201 31.823 -0.020 0.000 0.947 15 V HN 1.177 nan 8.190 nan 0.000 0.479 16 T N 1.107 115.657 114.554 -0.006 0.000 3.015 16 T HA 0.402 4.752 4.350 -0.000 0.000 0.250 16 T C 0.682 175.381 174.700 -0.002 0.000 1.057 16 T CA 0.471 62.570 62.100 -0.001 0.000 1.066 16 T CB 0.526 69.395 68.868 0.002 0.000 0.959 16 T HN 0.974 nan 8.240 nan 0.000 0.488 17 G N 0.806 109.600 108.800 -0.009 0.000 2.646 17 G HA2 0.601 4.561 3.960 -0.000 0.000 0.291 17 G HA3 0.601 4.561 3.960 -0.000 0.000 0.291 17 G C -2.244 172.644 174.900 -0.020 0.000 1.445 17 G CA -1.242 43.854 45.100 -0.007 0.000 0.814 17 G HN 0.523 nan 8.290 nan 0.000 0.495 18 K N 0.029 120.420 120.400 -0.015 0.000 2.543 18 K HA 0.622 4.942 4.320 -0.000 0.000 0.255 18 K C -2.288 174.305 176.600 -0.013 0.000 0.934 18 K CA -1.011 55.257 56.287 -0.031 0.000 0.810 18 K CB 3.006 35.480 32.500 -0.043 0.000 1.315 18 K HN 0.364 nan 8.250 nan 0.000 0.433 19 D N 3.570 123.961 120.400 -0.015 0.000 2.346 19 D HA 0.119 4.759 4.640 -0.000 0.000 0.255 19 D C 0.144 176.432 176.300 -0.021 0.000 1.276 19 D CA -0.644 53.376 54.000 0.034 0.000 0.941 19 D CB 1.511 42.394 40.800 0.139 0.000 1.199 19 D HN 0.530 nan 8.370 nan 0.000 0.537 20 L N 3.124 124.263 121.223 -0.140 0.000 2.012 20 L HA 0.112 4.452 4.340 -0.000 0.000 0.210 20 L C 0.623 177.277 176.870 -0.360 0.000 1.073 20 L CA 1.772 56.396 54.840 -0.361 0.000 0.748 20 L CB -0.417 41.247 42.059 -0.659 0.000 0.891 20 L HN 0.284 nan 8.230 nan 0.000 0.431 21 F N -0.354 119.643 119.950 0.078 0.000 2.660 21 F HA 0.184 4.711 4.527 0.000 0.000 0.342 21 F C -0.031 175.827 175.800 0.097 0.000 1.195 21 F CA -1.012 57.032 58.000 0.074 0.000 1.300 21 F CB -1.377 37.646 39.000 0.039 0.000 1.616 21 F HN -0.049 nan 8.300 nan 0.000 0.592 22 Y N 0.826 121.184 120.300 0.097 0.000 2.442 22 Y HA 0.423 4.973 4.550 0.000 0.000 0.330 22 Y C -0.009 175.942 175.900 0.086 0.000 1.129 22 Y CA -0.388 57.754 58.100 0.069 0.000 1.365 22 Y CB 0.508 38.983 38.460 0.026 0.000 1.233 22 Y HN 0.056 nan 8.280 nan 0.000 0.529 26 I N 2.405 122.716 120.570 -0.432 0.000 2.406 26 I HA 0.592 4.762 4.170 -0.000 0.000 0.290 26 I C -0.811 175.167 176.117 -0.231 0.000 0.999 26 I CA -0.264 60.875 61.300 -0.269 0.000 1.124 26 I CB 1.807 39.702 38.000 -0.176 0.000 1.289 26 I HN 0.576 nan 8.210 nan 0.000 0.441 27 T N 8.281 122.723 114.554 -0.186 0.000 2.767 27 T HA 0.561 4.911 4.350 -0.000 0.000 0.288 27 T C -0.222 174.438 174.700 -0.067 0.000 0.963 27 T CA -0.156 61.876 62.100 -0.114 0.000 1.019 27 T CB 0.604 69.415 68.868 -0.095 0.000 0.923 27 T HN 0.332 nan 8.240 nan 0.000 0.468 28 I N 2.415 122.960 120.570 -0.042 0.000 2.498 28 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 28 I C 0.017 176.129 176.117 -0.009 0.000 1.032 28 I CA -1.139 60.146 61.300 -0.024 0.000 1.073 28 I CB 1.897 39.882 38.000 -0.024 0.000 1.251 28 I HN 0.505 nan 8.210 nan 0.000 0.426 29 D N 4.179 124.577 120.400 -0.003 0.000 2.772 29 D HA -0.115 4.525 4.640 -0.000 0.000 0.227 29 D C 1.339 177.641 176.300 0.004 0.000 1.114 29 D CA 0.591 54.593 54.000 0.003 0.000 0.832 29 D CB 1.027 41.830 40.800 0.004 0.000 1.154 29 D HN 0.676 nan 8.370 nan 0.000 0.514 30 S N 3.326 119.030 115.700 0.007 0.000 2.442 30 S HA -0.162 4.308 4.470 -0.000 0.000 0.236 30 S C 1.366 175.969 174.600 0.005 0.000 1.007 30 S CA 0.507 58.712 58.200 0.008 0.000 0.965 30 S CB 0.015 63.222 63.200 0.012 0.000 0.773 30 S HN 0.541 nan 8.310 nan 0.000 0.504 31 E N 1.241 121.443 120.200 0.005 0.000 2.152 31 E HA 0.150 4.499 4.350 -0.000 0.000 0.192 31 E C 1.121 177.721 176.600 0.000 0.000 0.983 31 E CA 0.295 56.697 56.400 0.003 0.000 0.818 31 E CB -0.272 29.430 29.700 0.003 0.000 0.758 31 E HN 0.626 nan 8.360 nan 0.000 0.467 35 Q N 0.455 120.249 119.800 -0.009 0.000 2.135 35 Q HA -0.026 4.314 4.340 -0.000 0.000 0.204 35 Q C 1.589 177.577 176.000 -0.020 0.000 0.981 35 Q CA 1.788 57.584 55.803 -0.013 0.000 0.856 35 Q CB 0.028 28.759 28.738 -0.012 0.000 0.902 35 Q HN 0.398 nan 8.270 nan 0.000 0.425 36 A N 0.881 123.688 122.820 -0.022 0.000 2.251 36 A HA -0.011 4.309 4.320 -0.000 0.000 0.209 36 A C 0.599 178.165 177.584 -0.030 0.000 1.187 36 A CA 0.311 52.328 52.037 -0.033 0.000 0.823 36 A CB -0.125 18.852 19.000 -0.038 0.000 0.846 36 A HN 0.491 nan 8.150 nan 0.000 0.486 37 N N -0.866 117.821 118.700 -0.020 0.000 2.727 37 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 37 N C -0.689 174.813 175.510 -0.014 0.000 1.048 37 N CA 0.741 53.781 53.050 -0.015 0.000 0.714 37 N CB -1.762 36.715 38.487 -0.016 0.000 0.959 37 N HN 0.547 nan 8.380 nan 0.000 0.544 38 I N 1.267 121.830 120.570 -0.012 0.000 2.359 38 I HA 0.397 4.566 4.170 -0.000 0.000 0.294 38 I C 1.085 177.205 176.117 0.005 0.000 0.987 38 I CA -1.111 60.185 61.300 -0.006 0.000 1.225 38 I CB 1.045 39.037 38.000 -0.012 0.000 1.366 38 I HN 0.178 nan 8.210 nan 0.000 0.466 39 I N 1.794 122.372 120.570 0.014 0.000 2.822 39 I HA 0.525 4.695 4.170 -0.000 0.000 0.312 39 I C 0.088 176.225 176.117 0.035 0.000 1.011 39 I CA -0.774 60.539 61.300 0.021 0.000 1.105 39 I CB 1.414 39.425 38.000 0.019 0.000 1.291 39 I HN 0.554 nan 8.210 nan 0.000 0.474 40 E N 3.355 123.578 120.200 0.040 0.000 2.442 40 E HA -0.027 4.323 4.350 -0.000 0.000 0.262 40 E C -0.063 176.581 176.600 0.074 0.000 1.004 40 E CA 0.397 56.833 56.400 0.061 0.000 0.928 40 E CB 0.194 29.928 29.700 0.057 0.000 0.937 40 E HN 0.832 nan 8.360 nan 0.000 0.446 41 N N 1.492 120.269 118.700 0.130 0.000 2.909 41 N HA -0.235 4.505 4.740 -0.000 0.000 0.242 41 N C -0.668 174.910 175.510 0.113 0.000 0.975 41 N CA 1.250 54.381 53.050 0.136 0.000 0.921 41 N CB -1.114 37.386 38.487 0.021 0.000 1.112 41 N HN 0.712 nan 8.380 nan 0.000 0.581 42 E N 1.637 121.896 120.200 0.098 0.000 2.384 42 E HA 0.085 4.435 4.350 -0.000 0.000 0.266 42 E C 0.317 176.981 176.600 0.107 0.000 1.012 42 E CA -0.189 56.257 56.400 0.078 0.000 0.901 42 E CB 0.641 30.370 29.700 0.049 0.000 0.967 42 E HN 0.076 nan 8.360 nan 0.000 0.435 43 K N 3.369 123.827 120.400 0.096 0.000 2.350 43 K HA 0.167 4.487 4.320 -0.000 0.000 0.279 43 K C -0.761 175.888 176.600 0.083 0.000 1.027 43 K CA -0.438 55.912 56.287 0.105 0.000 0.969 43 K CB 0.556 33.112 32.500 0.094 0.000 0.954 43 K HN 0.362 nan 8.250 nan 0.000 0.474 44 V N 0.819 120.775 119.914 0.070 0.000 2.962 44 V HA 0.388 4.508 4.120 -0.000 0.000 0.313 44 V C -1.016 175.115 176.094 0.062 0.000 1.099 44 V CA -1.150 61.179 62.300 0.049 0.000 0.971 44 V CB 1.639 33.466 31.823 0.007 0.000 1.028 44 V HN 0.892 nan 8.190 nan 0.000 0.430 45 Q N 1.594 121.442 119.800 0.081 0.000 2.256 45 Q HA 0.689 5.029 4.340 -0.000 0.000 0.254 45 Q C -1.554 174.470 176.000 0.041 0.000 0.916 45 Q CA -0.554 55.302 55.803 0.088 0.000 0.932 45 Q CB 1.923 30.772 28.738 0.186 0.000 1.207 45 Q HN 0.809 nan 8.270 nan 0.000 0.426 46 V N 5.140 125.066 119.914 0.020 0.000 2.444 46 V HA 0.445 4.565 4.120 -0.000 0.000 0.294 46 V C -0.391 175.698 176.094 -0.009 0.000 1.022 46 V CA -0.713 61.587 62.300 -0.001 0.000 0.850 46 V CB 1.441 33.247 31.823 -0.028 0.000 0.992 46 V HN 0.652 nan 8.190 nan 0.000 0.426 47 V N 1.605 121.510 119.914 -0.016 0.000 2.735 47 V HA 0.720 4.840 4.120 -0.000 0.000 0.310 47 V C -0.593 175.415 176.094 -0.142 0.000 1.061 47 V CA -0.695 61.568 62.300 -0.062 0.000 0.913 47 V CB 2.149 33.948 31.823 -0.040 0.000 1.005 47 V HN 0.743 nan 8.190 nan 0.000 0.428 48 N N 3.166 121.774 118.700 -0.153 0.000 2.443 48 N HA 0.460 5.200 4.740 -0.000 0.000 0.269 48 N C 0.454 175.842 175.510 -0.203 0.000 0.985 48 N CA -0.550 52.403 53.050 -0.162 0.000 0.921 48 N CB 1.874 40.300 38.487 -0.101 0.000 1.195 48 N HN 0.865 nan 8.380 nan 0.000 0.492 49 L N 2.887 123.950 121.223 -0.268 0.000 2.141 49 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 49 L C 1.945 178.736 176.870 -0.132 0.000 1.094 49 L CA 0.875 55.564 54.840 -0.252 0.000 0.763 49 L CB -0.104 41.789 42.059 -0.277 0.000 0.908 49 L HN 0.589 nan 8.230 nan 0.000 0.437 50 N N 0.397 119.039 118.700 -0.097 0.000 2.173 50 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 50 N C 1.133 176.610 175.510 -0.055 0.000 1.025 50 N CA 1.623 54.638 53.050 -0.059 0.000 0.852 50 N CB -0.095 38.366 38.487 -0.043 0.000 0.998 50 N HN 0.471 nan 8.380 nan 0.000 0.427 51 N N -0.835 117.828 118.700 -0.062 0.000 2.197 51 N HA 0.104 4.844 4.740 -0.000 0.000 0.201 51 N C 1.023 176.500 175.510 -0.054 0.000 1.148 51 N CA 0.758 53.778 53.050 -0.050 0.000 0.883 51 N CB 0.402 38.863 38.487 -0.043 0.000 1.012 51 N HN 0.181 nan 8.380 nan 0.000 0.507 52 G N -0.189 108.568 108.800 -0.072 0.000 2.184 52 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 52 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 52 G C -0.365 174.499 174.900 -0.059 0.000 0.975 52 G CA 0.244 45.302 45.100 -0.070 0.000 0.642 52 G HN 0.394 nan 8.290 nan 0.000 0.536 53 E N 0.538 120.704 120.200 -0.057 0.000 2.413 53 E HA 0.337 4.687 4.350 -0.000 0.000 0.263 53 E C 0.788 177.361 176.600 -0.045 0.000 1.015 53 E CA 0.358 56.730 56.400 -0.046 0.000 0.916 53 E CB 0.472 30.145 29.700 -0.045 0.000 0.947 53 E HN 0.562 nan 8.360 nan 0.000 0.440 54 R N 2.136 122.618 120.500 -0.030 0.000 2.532 54 R HA 0.532 4.872 4.340 -0.000 0.000 0.297 54 R C -0.593 175.700 176.300 -0.012 0.000 0.984 54 R CA -0.747 55.342 56.100 -0.018 0.000 0.884 54 R CB 0.969 31.265 30.300 -0.008 0.000 1.182 54 R HN 0.298 nan 8.270 nan 0.000 0.442 55 L N -1.919 119.299 121.223 -0.007 0.000 2.479 55 L HA 0.658 4.998 4.340 -0.000 0.000 0.255 55 L C -0.985 175.890 176.870 0.008 0.000 1.026 55 L CA -0.947 53.889 54.840 -0.005 0.000 0.842 55 L CB 2.019 44.065 42.059 -0.021 0.000 1.444 55 L HN 0.445 nan 8.230 nan 0.000 0.409 56 E N -0.151 120.057 120.200 0.013 0.000 2.199 56 E HA 0.746 5.096 4.350 -0.000 0.000 0.269 56 E C -1.053 175.560 176.600 0.022 0.000 0.899 56 E CA -0.687 55.730 56.400 0.029 0.000 0.772 56 E CB 2.370 32.096 29.700 0.043 0.000 1.155 56 E HN 0.805 nan 8.360 nan 0.000 0.408 57 T N 0.867 115.434 114.554 0.022 0.000 2.637 57 T HA 0.432 4.782 4.350 -0.000 0.000 0.303 57 T C -1.951 172.786 174.700 0.061 0.000 1.288 57 T CA -0.617 61.491 62.100 0.013 0.000 1.040 57 T CB 0.533 69.336 68.868 -0.107 0.000 1.644 57 T HN 0.443 nan 8.240 nan 0.000 0.480 58 Y N -0.606 119.683 120.300 -0.018 0.000 2.587 58 Y HA 0.867 5.417 4.550 0.000 0.000 0.337 58 Y C -0.956 174.927 175.900 -0.029 0.000 1.065 58 Y CA -1.270 56.822 58.100 -0.014 0.000 1.126 58 Y CB 0.662 39.119 38.460 -0.005 0.000 1.279 58 Y HN 0.317 nan 8.280 nan 0.000 0.489 59 V N 3.841 123.801 119.914 0.078 0.000 2.439 59 V HA 0.353 4.473 4.120 -0.000 0.000 0.282 59 V C -0.054 176.076 176.094 0.061 0.000 1.039 59 V CA -0.656 61.637 62.300 -0.011 0.000 0.913 59 V CB 0.995 32.831 31.823 0.021 0.000 0.983 59 V HN 0.676 nan 8.190 nan 0.000 0.460 60 I N 4.397 124.947 120.570 -0.034 0.000 2.412 60 I HA 0.394 4.564 4.170 -0.000 0.000 0.296 60 I C 0.316 176.444 176.117 0.018 0.000 0.987 60 I CA -0.742 60.577 61.300 0.031 0.000 1.180 60 I CB 1.627 39.612 38.000 -0.026 0.000 1.340 60 I HN 0.472 nan 8.210 nan 0.000 0.455 61 K N 3.849 124.276 120.400 0.045 0.000 2.379 61 K HA 0.297 4.617 4.320 -0.000 0.000 0.284 61 K C 0.270 176.889 176.600 0.031 0.000 1.044 61 K CA -0.165 56.141 56.287 0.032 0.000 0.974 61 K CB 0.834 33.357 32.500 0.037 0.000 0.962 61 K HN 0.827 nan 8.250 nan 0.000 0.474 62 G N 2.124 110.935 108.800 0.017 0.000 2.488 62 G HA2 0.122 4.082 3.960 -0.000 0.000 0.318 62 G HA3 0.122 4.082 3.960 -0.000 0.000 0.318 62 G C -0.496 174.416 174.900 0.020 0.000 1.188 62 G CA -0.594 44.518 45.100 0.019 0.000 0.944 62 G HN 0.483 nan 8.290 nan 0.000 0.495 63 E N 1.074 121.286 120.200 0.021 0.000 2.414 63 E HA 0.086 4.436 4.350 -0.000 0.000 0.263 63 E C -2.021 174.587 176.600 0.014 0.000 1.000 63 E CA -1.124 55.288 56.400 0.019 0.000 0.914 63 E CB 0.970 30.682 29.700 0.019 0.000 0.948 63 E HN 0.166 nan 8.360 nan 0.000 0.444 64 P HA -0.017 nan 4.420 nan 0.000 0.267 64 P C -0.467 176.839 177.300 0.009 0.000 1.205 64 P CA 0.306 63.412 63.100 0.010 0.000 0.765 64 P CB 0.182 31.887 31.700 0.009 0.000 0.828 65 N N -0.275 118.429 118.700 0.008 0.000 2.828 65 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 65 N C 0.823 176.338 175.510 0.008 0.000 1.044 65 N CA 1.054 54.108 53.050 0.007 0.000 0.851 65 N CB -1.861 36.630 38.487 0.006 0.000 1.136 65 N HN 0.535 nan 8.380 nan 0.000 0.572 66 S N 0.076 115.782 115.700 0.009 0.000 2.461 66 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 66 S C 0.913 175.519 174.600 0.009 0.000 1.005 66 S CA 0.948 59.154 58.200 0.010 0.000 0.942 66 S CB 0.022 63.229 63.200 0.012 0.000 0.776 66 S HN 0.401 nan 8.310 nan 0.000 0.514 67 K N 0.392 120.797 120.400 0.008 0.000 3.407 67 K HA -0.124 4.196 4.320 -0.000 0.000 0.312 67 K C -0.612 175.992 176.600 0.007 0.000 1.302 67 K CA 0.973 57.265 56.287 0.009 0.000 0.931 67 K CB -2.690 29.817 32.500 0.011 0.000 1.257 67 K HN 0.491 nan 8.250 nan 0.000 0.454 68 T N 1.929 116.486 114.554 0.005 0.000 2.871 68 T HA 0.137 4.487 4.350 -0.000 0.000 0.296 68 T C 0.363 175.059 174.700 -0.006 0.000 0.998 68 T CA 0.256 62.356 62.100 0.001 0.000 1.162 68 T CB 0.482 69.352 68.868 0.003 0.000 0.947 68 T HN 0.103 nan 8.240 nan 0.000 0.536 69 I N 3.110 123.674 120.570 -0.011 0.000 2.517 69 I HA 0.511 4.681 4.170 -0.000 0.000 0.280 69 I C -0.114 175.982 176.117 -0.034 0.000 1.061 69 I CA -0.745 60.542 61.300 -0.022 0.000 1.091 69 I CB 0.912 38.905 38.000 -0.011 0.000 1.205 69 I HN 0.661 nan 8.210 nan 0.000 0.459 70 A N 7.447 130.233 122.820 -0.056 0.000 2.374 70 A HA 0.820 5.140 4.320 -0.000 0.000 0.305 70 A C -1.188 176.327 177.584 -0.116 0.000 1.053 70 A CA -0.513 51.482 52.037 -0.069 0.000 0.726 70 A CB 1.824 20.792 19.000 -0.053 0.000 1.229 70 A HN 0.471 nan 8.150 nan 0.000 0.431 71 L N 3.453 124.610 121.223 -0.110 0.000 2.272 71 L HA 0.461 4.801 4.340 -0.000 0.000 0.289 71 L C -0.495 176.280 176.870 -0.160 0.000 1.032 71 L CA -0.162 54.591 54.840 -0.144 0.000 0.810 71 L CB 0.824 42.817 42.059 -0.111 0.000 1.205 71 L HN 0.732 nan 8.230 nan 0.000 0.422 72 N N 1.489 120.045 118.700 -0.240 0.000 2.453 72 N HA 0.704 5.444 4.740 -0.000 0.000 0.290 72 N C 0.360 175.755 175.510 -0.192 0.000 1.250 72 N CA 0.147 53.056 53.050 -0.234 0.000 0.815 72 N CB 2.335 40.556 38.487 -0.443 0.000 1.381 72 N HN 0.719 nan 8.380 nan 0.000 0.510 73 G N 0.802 109.547 108.800 -0.091 0.000 2.601 73 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 73 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 73 G C -1.971 172.862 174.900 -0.111 0.000 1.294 73 G CA -0.359 44.702 45.100 -0.064 0.000 0.912 73 G HN 0.450 nan 8.290 nan 0.000 0.574 74 P HA 0.037 nan 4.420 nan 0.000 0.219 74 P C 2.142 179.391 177.300 -0.085 0.000 1.146 74 P CA 2.717 65.766 63.100 -0.084 0.000 0.808 74 P CB -0.256 31.418 31.700 -0.044 0.000 0.779 75 A N 0.265 123.031 122.820 -0.090 0.000 2.024 75 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 75 A C 2.275 179.803 177.584 -0.094 0.000 1.164 75 A CA 1.870 53.852 52.037 -0.092 0.000 0.643 75 A CB -1.498 17.434 19.000 -0.113 0.000 0.806 75 A HN 0.214 nan 8.150 nan 0.000 0.451 76 A N -0.037 122.718 122.820 -0.108 0.000 1.978 76 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 76 A C 2.149 179.682 177.584 -0.086 0.000 1.170 76 A CA 1.513 53.490 52.037 -0.101 0.000 0.636 76 A CB -0.460 18.470 19.000 -0.117 0.000 0.810 76 A HN 0.579 nan 8.150 nan 0.000 0.448 77 R N -1.098 119.350 120.500 -0.086 0.000 2.280 77 R HA 0.034 4.374 4.340 -0.000 0.000 0.207 77 R C 0.925 177.193 176.300 -0.053 0.000 1.043 77 R CA 0.471 56.531 56.100 -0.068 0.000 1.006 77 R CB 0.010 30.271 30.300 -0.064 0.000 0.885 77 R HN 0.278 nan 8.270 nan 0.000 0.467 78 R N -0.039 120.428 120.500 -0.056 0.000 2.427 78 R HA 0.134 4.474 4.340 -0.000 0.000 0.262 78 R C 0.432 176.702 176.300 -0.050 0.000 0.943 78 R CA 0.111 56.181 56.100 -0.049 0.000 1.081 78 R CB 0.094 30.364 30.300 -0.049 0.000 1.166 78 R HN 0.245 nan 8.270 nan 0.000 0.534 79 C N -1.889 117.381 119.300 -0.050 0.000 3.332 79 C HA 0.737 5.197 4.460 -0.000 0.000 0.329 79 C C -1.146 173.821 174.990 -0.040 0.000 1.434 79 C CA -0.889 58.101 59.018 -0.047 0.000 1.314 79 C CB 2.705 30.414 27.740 -0.051 0.000 1.664 79 C HN 0.095 nan 8.230 nan 0.000 0.457 80 E N 0.267 120.447 120.200 -0.033 0.000 2.369 80 E HA 0.540 4.890 4.350 -0.000 0.000 0.270 80 E C -0.696 175.891 176.600 -0.022 0.000 0.909 80 E CA -0.664 55.720 56.400 -0.026 0.000 0.775 80 E CB 2.000 31.688 29.700 -0.020 0.000 1.270 80 E HN 0.782 nan 8.360 nan 0.000 0.445 81 I N 1.067 121.628 120.570 -0.016 0.000 2.775 81 I HA 0.032 4.202 4.170 -0.000 0.000 0.290 81 I C 1.473 177.586 176.117 -0.007 0.000 1.203 81 I CA 1.644 62.938 61.300 -0.010 0.000 1.433 81 I CB 0.009 38.006 38.000 -0.006 0.000 1.354 81 I HN 0.890 nan 8.210 nan 0.000 0.579 82 G N 3.937 112.735 108.800 -0.003 0.000 2.241 82 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 82 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 82 G C 0.048 174.950 174.900 0.003 0.000 0.998 82 G CA -0.327 44.775 45.100 0.003 0.000 0.621 82 G HN 0.598 nan 8.290 nan 0.000 0.519 83 D N 1.456 121.852 120.400 -0.008 0.000 2.423 83 D HA 0.415 5.055 4.640 -0.000 0.000 0.238 83 D C 0.842 177.138 176.300 -0.007 0.000 1.142 83 D CA 0.527 54.518 54.000 -0.015 0.000 0.884 83 D CB 0.485 41.265 40.800 -0.033 0.000 1.199 83 D HN 0.524 nan 8.370 nan 0.000 0.438 84 Q N 1.015 120.809 119.800 -0.011 0.000 2.257 84 Q HA 0.532 4.872 4.340 -0.000 0.000 0.255 84 Q C -0.478 175.471 176.000 -0.086 0.000 0.920 84 Q CA -0.517 55.289 55.803 0.006 0.000 0.927 84 Q CB 1.590 30.376 28.738 0.080 0.000 1.229 84 Q HN 0.285 nan 8.270 nan 0.000 0.433 85 L N 1.993 123.188 121.223 -0.047 0.000 2.333 85 L HA 0.594 4.934 4.340 -0.000 0.000 0.269 85 L C -0.841 176.073 176.870 0.073 0.000 1.010 85 L CA -0.974 53.828 54.840 -0.064 0.000 0.818 85 L CB 0.926 42.973 42.059 -0.019 0.000 1.306 85 L HN 0.456 nan 8.230 nan 0.000 0.430 86 F N 1.988 121.845 119.950 -0.155 0.000 2.450 86 F HA 0.593 5.120 4.527 -0.000 0.000 0.332 86 F C 0.098 175.834 175.800 -0.107 0.000 1.093 86 F CA -1.412 56.494 58.000 -0.157 0.000 1.003 86 F CB 1.442 40.338 39.000 -0.174 0.000 1.151 86 F HN 0.139 nan 8.300 nan 0.000 0.474 87 I N 4.611 125.226 120.570 0.075 0.000 2.447 87 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 87 I C -0.779 175.309 176.117 -0.049 0.000 1.023 87 I CA -0.222 61.081 61.300 0.005 0.000 1.083 87 I CB 1.838 39.831 38.000 -0.012 0.000 1.245 87 I HN 0.359 nan 8.210 nan 0.000 0.434 88 I N 4.510 125.039 120.570 -0.069 0.000 2.509 88 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 88 I C -0.256 175.727 176.117 -0.224 0.000 1.020 88 I CA -0.400 60.786 61.300 -0.191 0.000 1.088 88 I CB 2.255 40.127 38.000 -0.214 0.000 1.267 88 I HN 0.460 nan 8.210 nan 0.000 0.430 89 S N 4.316 119.830 115.700 -0.310 0.000 2.542 89 S HA 0.713 5.183 4.470 -0.000 0.000 0.293 89 S C -1.356 173.034 174.600 -0.349 0.000 1.089 89 S CA -0.330 57.739 58.200 -0.218 0.000 0.961 89 S CB 0.998 64.151 63.200 -0.078 0.000 1.062 89 S HN 0.356 nan 8.310 nan 0.000 0.483 90 Y N 0.744 121.045 120.300 0.002 0.000 2.587 90 Y HA 0.681 5.231 4.550 -0.000 0.000 0.337 90 Y C 0.701 176.602 175.900 0.002 0.000 1.065 90 Y CA -0.628 57.472 58.100 0.001 0.000 1.126 90 Y CB 2.141 40.603 38.460 0.002 0.000 1.279 90 Y HN 0.573 nan 8.280 nan 0.000 0.489 91 T N 0.836 115.492 114.554 0.170 0.000 2.909 91 T HA 0.339 4.689 4.350 -0.000 0.000 0.299 91 T C -1.374 173.374 174.700 0.080 0.000 1.073 91 T CA -0.742 61.415 62.100 0.095 0.000 0.999 91 T CB 1.053 69.953 68.868 0.054 0.000 1.098 91 T HN 0.635 nan 8.240 nan 0.000 0.477 92 Q N 2.311 122.141 119.800 0.051 0.000 2.296 92 Q HA 0.586 4.926 4.340 -0.000 0.000 0.257 92 Q C -0.388 175.627 176.000 0.026 0.000 0.942 92 Q CA -0.669 55.153 55.803 0.032 0.000 0.939 92 Q CB 1.408 30.158 28.738 0.020 0.000 1.198 92 Q HN 0.622 nan 8.270 nan 0.000 0.429 93 V N -0.816 119.111 119.914 0.023 0.000 2.962 93 V HA 0.437 4.557 4.120 -0.000 0.000 0.313 93 V C -0.693 175.409 176.094 0.012 0.000 1.099 93 V CA -1.248 61.063 62.300 0.018 0.000 0.971 93 V CB 2.134 33.969 31.823 0.020 0.000 1.028 93 V HN 0.617 nan 8.190 nan 0.000 0.430 94 D N 4.516 124.922 120.400 0.010 0.000 2.339 94 D HA 0.317 4.957 4.640 -0.000 0.000 0.256 94 D C -1.352 174.953 176.300 0.007 0.000 1.214 94 D CA -1.861 52.143 54.000 0.007 0.000 0.877 94 D CB 1.927 42.730 40.800 0.006 0.000 1.111 94 D HN 0.512 nan 8.370 nan 0.000 0.478 95 P HA -0.106 nan 4.420 nan 0.000 0.230 95 P C 1.132 178.436 177.300 0.006 0.000 1.158 95 P CA 0.820 63.924 63.100 0.007 0.000 0.769 95 P CB -0.087 31.617 31.700 0.006 0.000 0.807 96 T N -3.331 111.226 114.554 0.005 0.000 2.951 96 T HA -0.009 4.341 4.350 -0.000 0.000 0.268 96 T C 1.232 175.935 174.700 0.004 0.000 1.073 96 T CA 0.329 62.431 62.100 0.004 0.000 1.134 96 T CB -0.342 68.528 68.868 0.003 0.000 0.884 96 T HN 0.103 nan 8.240 nan 0.000 0.479 97 R N 1.635 122.138 120.500 0.005 0.000 2.583 97 R HA 0.567 4.907 4.340 -0.000 0.000 0.268 97 R C 0.738 177.041 176.300 0.005 0.000 1.101 97 R CA -0.009 56.094 56.100 0.005 0.000 1.180 97 R CB 0.104 30.407 30.300 0.005 0.000 1.128 97 R HN 0.512 nan 8.270 nan 0.000 0.568 98 E N 1.237 121.440 120.200 0.004 0.000 2.437 98 E HA -0.046 4.304 4.350 -0.000 0.000 0.263 98 E C -0.301 176.302 176.600 0.005 0.000 1.030 98 E CA -0.249 56.153 56.400 0.004 0.000 0.934 98 E CB -0.044 29.657 29.700 0.003 0.000 0.943 98 E HN 0.432 nan 8.360 nan 0.000 0.444 99 N N 1.084 119.786 118.700 0.005 0.000 2.458 99 N HA 0.067 4.807 4.740 -0.000 0.000 0.258 99 N C 0.023 175.536 175.510 0.005 0.000 1.219 99 N CA -0.355 52.699 53.050 0.006 0.000 0.902 99 N CB 0.431 38.921 38.487 0.005 0.000 1.076 99 N HN 0.531 nan 8.380 nan 0.000 0.455 100 I N 1.395 121.969 120.570 0.007 0.000 2.533 100 I HA -0.005 4.165 4.170 -0.000 0.000 0.284 100 I C 1.012 177.128 176.117 -0.002 0.000 1.109 100 I CA 0.032 61.334 61.300 0.004 0.000 1.412 100 I CB -0.060 37.945 38.000 0.009 0.000 1.396 100 I HN 0.358 nan 8.210 nan 0.000 0.543 101 K N 8.965 129.361 120.400 -0.007 0.000 2.267 101 K HA 0.374 4.694 4.320 -0.000 0.000 0.282 101 K C -2.329 174.259 176.600 -0.021 0.000 1.078 101 K CA -1.338 54.941 56.287 -0.012 0.000 0.903 101 K CB 0.756 33.250 32.500 -0.011 0.000 1.111 101 K HN 0.287 nan 8.250 nan 0.000 0.475 102 P HA 0.080 nan 4.420 nan 0.000 0.271 102 P C -1.108 176.164 177.300 -0.047 0.000 1.218 102 P CA -0.297 62.776 63.100 -0.044 0.000 0.780 102 P CB 0.574 32.238 31.700 -0.060 0.000 0.901 103 K N 2.673 123.042 120.400 -0.052 0.000 2.285 103 K HA 0.369 4.689 4.320 -0.000 0.000 0.286 103 K C -0.302 176.259 176.600 -0.064 0.000 1.072 103 K CA -0.278 55.980 56.287 -0.048 0.000 0.913 103 K CB 0.437 32.912 32.500 -0.041 0.000 1.067 103 K HN 0.488 nan 8.250 nan 0.000 0.479 104 L N 3.271 124.457 121.223 -0.061 0.000 2.313 104 L HA 0.461 4.801 4.340 -0.000 0.000 0.283 104 L C -0.368 176.465 176.870 -0.062 0.000 1.013 104 L CA -1.180 53.614 54.840 -0.077 0.000 0.816 104 L CB 1.795 43.806 42.059 -0.079 0.000 1.236 104 L HN 0.099 nan 8.230 nan 0.000 0.419 105 V N 1.809 121.683 119.914 -0.068 0.000 2.407 105 V HA 0.296 4.416 4.120 -0.000 0.000 0.291 105 V C -0.702 175.370 176.094 -0.037 0.000 1.018 105 V CA -0.495 61.780 62.300 -0.042 0.000 0.842 105 V CB 1.921 33.724 31.823 -0.034 0.000 0.996 105 V HN 0.631 nan 8.190 nan 0.000 0.426 106 D N 4.432 124.826 120.400 -0.010 0.000 2.392 106 D HA 0.373 5.013 4.640 -0.000 0.000 0.228 106 D C 0.514 176.846 176.300 0.053 0.000 1.074 106 D CA -0.283 53.738 54.000 0.035 0.000 0.838 106 D CB 1.856 42.676 40.800 0.033 0.000 1.067 106 D HN 0.436 nan 8.370 nan 0.000 0.511 107 L N 2.947 124.229 121.223 0.097 0.000 2.592 107 L HA 0.151 4.491 4.340 -0.000 0.000 0.227 107 L C 1.528 178.440 176.870 0.070 0.000 1.127 107 L CA -0.006 54.881 54.840 0.078 0.000 0.884 107 L CB -0.100 42.012 42.059 0.088 0.000 1.065 107 L HN 0.222 nan 8.230 nan 0.000 0.457 108 K N 0.000 120.433 120.400 0.055 0.000 2.780 108 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 108 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 108 K CB 0.000 32.289 32.500 -0.352 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543