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 2g9t_1_V DATA FIRST_RESID 9 DATA SEQUENCE ANSTVLSFCA FAVDPAKAYK DYLASGGQPI TNCVKMLCXX TGTGQAITVT DATA SEQUENCE PEANMDQESF GGASCCLYCR CHIDHPNXXX FCDLKGKYVQ IPTTCANDPV DATA SEQUENCE GFTLRNTVCT VcGMWKGYGc S 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.604 177.584 0.034 0.000 1.274 9 A CA 0.000 52.062 52.037 0.042 0.000 0.836 9 A CB 0.000 19.036 19.000 0.061 0.000 0.831 10 N N 1.086 119.798 118.700 0.020 0.000 2.188 10 N HA -0.095 4.645 4.740 0.000 0.000 0.184 10 N C 1.636 177.135 175.510 -0.019 0.000 1.018 10 N CA 1.749 54.795 53.050 -0.007 0.000 0.858 10 N CB -0.176 38.303 38.487 -0.013 0.000 0.989 10 N HN 0.422 nan 8.380 nan 0.000 0.426 11 S N 0.187 115.890 115.700 0.004 0.000 2.419 11 S HA -0.078 4.392 4.470 0.000 0.000 0.233 11 S C 1.969 176.584 174.600 0.025 0.000 1.016 11 S CA 1.152 59.362 58.200 0.016 0.000 0.974 11 S CB -0.293 62.925 63.200 0.031 0.000 0.786 11 S HN 0.417 nan 8.310 nan 0.000 0.492 12 T N 2.021 116.587 114.554 0.020 0.000 2.737 12 T HA -0.052 4.298 4.350 0.000 0.000 0.265 12 T C 1.998 176.708 174.700 0.016 0.000 1.038 12 T CA 1.441 63.559 62.100 0.029 0.000 1.144 12 T CB -0.349 68.535 68.868 0.026 0.000 0.866 12 T HN 0.258 nan 8.240 nan 0.000 0.434 13 V N 1.605 121.472 119.914 -0.078 0.000 2.307 13 V HA -0.072 4.048 4.120 0.000 0.000 0.245 13 V C 2.531 178.577 176.094 -0.079 0.000 1.045 13 V CA 1.332 63.508 62.300 -0.206 0.000 1.024 13 V CB -0.915 30.604 31.823 -0.508 0.000 0.651 13 V HN 0.390 nan 8.190 nan 0.000 0.449 14 L N 0.544 121.701 121.223 -0.110 0.000 2.012 14 L HA -0.218 4.122 4.340 0.000 0.000 0.210 14 L C 2.826 179.655 176.870 -0.070 0.000 1.073 14 L CA 2.088 56.847 54.840 -0.135 0.000 0.748 14 L CB -0.772 41.212 42.059 -0.124 0.000 0.891 14 L HN 0.460 nan 8.230 nan 0.000 0.431 15 S N -0.241 115.483 115.700 0.039 0.000 2.383 15 S HA -0.256 4.214 4.470 0.000 0.000 0.229 15 S C 2.006 176.755 174.600 0.249 0.000 1.030 15 S CA 1.407 59.707 58.200 0.166 0.000 1.002 15 S CB -0.422 62.913 63.200 0.225 0.000 0.829 15 S HN 0.407 nan 8.310 nan 0.000 0.467 16 F N 1.910 121.881 119.950 0.036 0.000 2.102 16 F HA -0.083 4.444 4.527 0.000 0.000 0.298 16 F C 2.390 178.198 175.800 0.014 0.000 1.105 16 F CA 1.437 59.464 58.000 0.044 0.000 1.239 16 F CB -1.077 37.915 39.000 -0.014 0.000 0.991 16 F HN 0.353 nan 8.300 nan 0.000 0.474 17 C N 0.594 119.742 119.300 -0.253 0.000 2.475 17 C HA 0.126 4.586 4.460 0.000 0.000 0.279 17 C C 3.149 177.932 174.990 -0.345 0.000 1.322 17 C CA 0.740 59.513 59.018 -0.408 0.000 1.734 17 C CB -1.782 25.773 27.740 -0.308 0.000 2.005 17 C HN 0.624 nan 8.230 nan 0.000 0.495 18 A N 0.114 122.722 122.820 -0.353 0.000 1.986 18 A HA -0.162 4.158 4.320 0.000 0.000 0.220 18 A C 1.660 178.851 177.584 -0.655 0.000 1.171 18 A CA 1.668 53.386 52.037 -0.531 0.000 0.640 18 A CB -0.717 17.869 19.000 -0.690 0.000 0.811 18 A HN 0.635 nan 8.150 nan 0.000 0.451 19 F N -0.594 119.293 119.950 -0.105 0.000 2.721 19 F HA 0.433 4.960 4.527 0.000 0.000 0.301 19 F C 1.450 177.186 175.800 -0.107 0.000 1.096 19 F CA -0.039 57.914 58.000 -0.078 0.000 1.308 19 F CB 0.096 39.073 39.000 -0.039 0.000 1.086 19 F HN 0.190 nan 8.300 nan 0.000 0.587 20 A N 0.569 123.332 122.820 -0.096 0.000 2.407 20 A HA 0.305 4.625 4.320 0.000 0.000 0.248 20 A C 1.538 179.075 177.584 -0.078 0.000 1.082 20 A CA 0.047 52.001 52.037 -0.139 0.000 0.785 20 A CB 0.348 19.160 19.000 -0.313 0.000 1.020 20 A HN 0.242 nan 8.150 nan 0.000 0.489 21 V N -1.157 118.731 119.914 -0.044 0.000 2.759 21 V HA 0.004 4.124 4.120 0.000 0.000 0.256 21 V C 0.510 176.587 176.094 -0.029 0.000 1.080 21 V CA 1.997 64.283 62.300 -0.023 0.000 1.101 21 V CB -0.609 31.210 31.823 -0.007 0.000 0.698 21 V HN 0.758 nan 8.190 nan 0.000 0.477 22 D N -0.099 120.272 120.400 -0.049 0.000 2.363 22 D HA 0.352 4.992 4.640 0.000 0.000 0.258 22 D C -2.051 174.208 176.300 -0.068 0.000 1.259 22 D CA -2.004 51.977 54.000 -0.032 0.000 0.921 22 D CB 1.885 42.676 40.800 -0.014 0.000 1.201 22 D HN 0.062 nan 8.370 nan 0.000 0.524 23 P HA -0.167 nan 4.420 nan 0.000 0.216 23 P C 1.179 178.396 177.300 -0.138 0.000 1.157 23 P CA 1.646 64.645 63.100 -0.168 0.000 0.880 23 P CB 0.357 31.938 31.700 -0.199 0.000 0.791 24 A N -0.621 122.162 122.820 -0.062 0.000 1.972 24 A HA -0.216 4.104 4.320 0.000 0.000 0.219 24 A C 2.267 179.876 177.584 0.040 0.000 1.169 24 A CA 1.717 53.750 52.037 -0.006 0.000 0.635 24 A CB -1.085 17.951 19.000 0.059 0.000 0.810 24 A HN 0.129 nan 8.150 nan 0.000 0.446 25 K N -0.392 120.017 120.400 0.016 0.000 2.062 25 K HA -0.009 4.311 4.320 0.000 0.000 0.205 25 K C 2.178 178.802 176.600 0.039 0.000 1.051 25 K CA 0.992 57.293 56.287 0.024 0.000 0.941 25 K CB -0.286 32.220 32.500 0.011 0.000 0.719 25 K HN 0.363 nan 8.250 nan 0.000 0.440 26 A N 0.412 123.219 122.820 -0.021 0.000 1.902 26 A HA -0.212 4.108 4.320 0.000 0.000 0.217 26 A C 2.038 179.747 177.584 0.209 0.000 1.181 26 A CA 1.417 53.429 52.037 -0.042 0.000 0.623 26 A CB -0.848 17.853 19.000 -0.499 0.000 0.818 26 A HN 0.549 nan 8.150 nan 0.000 0.443 27 Y N 0.697 120.999 120.300 0.002 0.000 2.242 27 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 27 Y C 2.313 178.312 175.900 0.166 0.000 1.137 27 Y CA 1.943 60.093 58.100 0.083 0.000 1.181 27 Y CB -0.346 38.088 38.460 -0.043 0.000 0.989 27 Y HN 0.390 nan 8.280 nan 0.000 0.527 28 K N 0.017 120.453 120.400 0.060 0.000 2.002 28 K HA -0.199 4.121 4.320 0.000 0.000 0.209 28 K C 1.636 178.227 176.600 -0.014 0.000 1.048 28 K CA 2.111 58.368 56.287 -0.050 0.000 0.930 28 K CB -0.302 32.196 32.500 -0.005 0.000 0.714 28 K HN 0.204 nan 8.250 nan 0.000 0.438 29 D N -0.130 120.317 120.400 0.079 0.000 2.123 29 D HA -0.208 4.432 4.640 0.000 0.000 0.196 29 D C 1.741 178.101 176.300 0.100 0.000 0.992 29 D CA 1.240 55.297 54.000 0.094 0.000 0.833 29 D CB -0.539 40.355 40.800 0.157 0.000 0.954 29 D HN 0.383 nan 8.370 nan 0.000 0.455 30 Y N 1.256 121.606 120.300 0.083 0.000 2.165 30 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 30 Y C 2.070 177.919 175.900 -0.085 0.000 1.155 30 Y CA 1.385 59.508 58.100 0.038 0.000 1.164 30 Y CB -0.348 38.225 38.460 0.189 0.000 0.978 30 Y HN -0.059 nan 8.280 nan 0.000 0.513 31 L N -0.186 120.909 121.223 -0.214 0.000 2.072 31 L HA -0.138 4.202 4.340 0.000 0.000 0.205 31 L C 2.849 179.566 176.870 -0.255 0.000 1.079 31 L CA 0.980 55.613 54.840 -0.346 0.000 0.752 31 L CB -0.995 40.850 42.059 -0.356 0.000 0.906 31 L HN 0.350 nan 8.230 nan 0.000 0.436 32 A N -0.696 122.025 122.820 -0.166 0.000 1.986 32 A HA -0.188 4.132 4.320 0.000 0.000 0.220 32 A C 2.191 179.697 177.584 -0.130 0.000 1.171 32 A CA 2.014 53.981 52.037 -0.117 0.000 0.640 32 A CB -0.467 18.493 19.000 -0.067 0.000 0.811 32 A HN 0.395 nan 8.150 nan 0.000 0.451 33 S N -1.364 114.234 115.700 -0.171 0.000 2.660 33 S HA 0.397 4.867 4.470 0.000 0.000 0.227 33 S C 1.219 175.685 174.600 -0.224 0.000 0.948 33 S CA 0.626 58.723 58.200 -0.171 0.000 0.948 33 S CB -0.121 62.986 63.200 -0.155 0.000 0.779 33 S HN 1.602 nan 8.310 nan 0.000 0.487 34 G N 1.360 110.012 108.800 -0.247 0.000 2.143 34 G HA2 -0.185 3.775 3.960 0.000 0.000 0.249 34 G HA3 -0.185 3.775 3.960 0.000 0.000 0.249 34 G C 0.350 175.047 174.900 -0.339 0.000 0.981 34 G CA -0.340 44.620 45.100 -0.233 0.000 0.665 34 G HN 0.809 nan 8.290 nan 0.000 0.528 35 G N -0.602 107.809 108.800 -0.649 0.000 2.491 35 G HA2 0.422 4.382 3.960 0.000 0.000 0.238 35 G HA3 0.422 4.382 3.960 0.000 0.000 0.238 35 G C 0.227 174.896 174.900 -0.385 0.000 1.277 35 G CA 0.508 44.983 45.100 -1.041 0.000 0.851 35 G HN 0.646 nan 8.290 nan 0.000 0.573 36 Q N 1.790 121.570 119.800 -0.034 0.000 2.304 36 Q HA 0.193 4.533 4.340 0.000 0.000 0.260 36 Q C -2.081 174.072 176.000 0.256 0.000 0.965 36 Q CA -1.390 54.470 55.803 0.095 0.000 0.898 36 Q CB 0.816 29.617 28.738 0.106 0.000 1.196 36 Q HN 0.225 nan 8.270 nan 0.000 0.402 37 P HA -0.014 nan 4.420 nan 0.000 0.268 37 P C -0.659 176.774 177.300 0.223 0.000 1.208 37 P CA 0.202 63.454 63.100 0.254 0.000 0.777 37 P CB 0.451 32.236 31.700 0.142 0.000 0.875 38 I N 1.472 122.182 120.570 0.234 0.000 2.668 38 I HA -0.009 4.161 4.170 0.000 0.000 0.285 38 I C 1.483 177.611 176.117 0.019 0.000 1.168 38 I CA 0.705 62.035 61.300 0.051 0.000 1.424 38 I CB 0.051 37.977 38.000 -0.123 0.000 1.377 38 I HN 0.463 nan 8.210 nan 0.000 0.560 39 T N 1.539 116.102 114.554 0.015 0.000 2.864 39 T HA 0.364 4.714 4.350 0.000 0.000 0.276 39 T C 0.617 175.320 174.700 0.005 0.000 1.006 39 T CA -0.666 61.444 62.100 0.015 0.000 0.970 39 T CB 0.926 69.815 68.868 0.035 0.000 1.420 39 T HN 0.608 nan 8.240 nan 0.000 0.601 40 N N -1.209 117.509 118.700 0.029 0.000 2.741 40 N HA -0.142 4.598 4.740 0.000 0.000 0.250 40 N C -0.482 175.056 175.510 0.047 0.000 1.115 40 N CA 0.400 53.473 53.050 0.039 0.000 0.724 40 N CB -2.488 36.013 38.487 0.025 0.000 1.090 40 N HN 0.739 nan 8.380 nan 0.000 0.558 41 C N 0.793 120.126 119.300 0.055 0.000 2.593 41 C HA 0.444 4.904 4.460 0.000 0.000 0.409 41 C C 1.576 176.705 174.990 0.232 0.000 1.304 41 C CA -1.183 57.886 59.018 0.084 0.000 2.007 41 C CB 0.375 28.080 27.740 -0.057 0.000 2.614 41 C HN 0.265 nan 8.230 nan 0.000 0.585 42 V N 2.378 122.426 119.914 0.223 0.000 2.488 42 V HA 0.382 4.502 4.120 0.000 0.000 0.277 42 V C -0.075 176.158 176.094 0.231 0.000 1.046 42 V CA -0.213 62.206 62.300 0.199 0.000 0.986 42 V CB 0.213 32.116 31.823 0.134 0.000 0.989 42 V HN 0.835 nan 8.190 nan 0.000 0.475 43 K N 5.472 125.916 120.400 0.072 0.000 2.143 43 K HA 0.559 4.879 4.320 0.000 0.000 0.272 43 K C -0.288 176.235 176.600 -0.129 0.000 1.001 43 K CA -0.823 55.343 56.287 -0.203 0.000 0.915 43 K CB 1.278 33.614 32.500 -0.273 0.000 1.047 43 K HN 0.681 nan 8.250 nan 0.000 0.458 44 M N 2.620 122.112 119.600 -0.180 0.000 2.291 44 M HA 0.266 4.746 4.480 0.000 0.000 0.324 44 M C -0.386 175.828 176.300 -0.143 0.000 1.148 44 M CA -1.005 54.221 55.300 -0.124 0.000 1.104 44 M CB 0.329 32.840 32.600 -0.147 0.000 1.483 44 M HN 0.343 nan 8.290 nan 0.000 0.467 45 L N 3.731 124.887 121.223 -0.112 0.000 2.337 45 L HA 0.501 4.841 4.340 0.000 0.000 0.269 45 L C -0.675 176.135 176.870 -0.099 0.000 1.018 45 L CA -0.233 54.548 54.840 -0.097 0.000 0.876 45 L CB 0.203 42.221 42.059 -0.068 0.000 1.236 45 L HN 0.956 nan 8.230 nan 0.000 0.436 50 G N 1.577 110.366 108.800 -0.018 0.000 2.583 50 G HA2 0.378 4.338 3.960 0.000 0.000 0.275 50 G HA3 0.378 4.338 3.960 0.000 0.000 0.275 50 G C 1.251 176.150 174.900 -0.002 0.000 1.342 50 G CA 0.357 45.448 45.100 -0.015 0.000 1.030 50 G HN 0.656 nan 8.290 nan 0.000 0.520 51 T N -3.571 110.983 114.554 0.001 0.000 3.113 51 T HA 0.245 4.595 4.350 0.000 0.000 0.263 51 T C 1.983 176.692 174.700 0.015 0.000 1.143 51 T CA 1.119 63.222 62.100 0.006 0.000 1.090 51 T CB -0.181 68.688 68.868 0.002 0.000 0.922 51 T HN 2.135 nan 8.240 nan 0.000 0.521 52 G N 0.803 109.616 108.800 0.021 0.000 2.184 52 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 52 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 52 G C 0.000 174.922 174.900 0.036 0.000 0.975 52 G CA 0.316 45.442 45.100 0.042 0.000 0.642 52 G HN 0.685 nan 8.290 nan 0.000 0.536 53 Q N -0.299 119.502 119.800 0.001 0.000 2.421 53 Q HA 0.540 4.880 4.340 0.000 0.000 0.255 53 Q C 1.858 177.796 176.000 -0.104 0.000 1.013 53 Q CA 0.121 55.893 55.803 -0.052 0.000 0.895 53 Q CB 0.759 29.466 28.738 -0.052 0.000 1.271 53 Q HN 0.541 nan 8.270 nan 0.000 0.460 54 A N 3.111 125.748 122.820 -0.305 0.000 1.845 54 A HA -0.074 4.246 4.320 0.000 0.000 0.215 54 A C 0.786 178.226 177.584 -0.240 0.000 1.195 54 A CA 1.209 52.912 52.037 -0.557 0.000 0.616 54 A CB 0.007 18.097 19.000 -1.516 0.000 0.832 54 A HN 0.674 nan 8.150 nan 0.000 0.443 55 I N 0.457 120.902 120.570 -0.209 0.000 2.439 55 I HA 0.385 4.555 4.170 0.000 0.000 0.285 55 I C -0.401 175.704 176.117 -0.021 0.000 1.021 55 I CA -0.324 60.940 61.300 -0.060 0.000 1.091 55 I CB 2.188 40.144 38.000 -0.074 0.000 1.242 55 I HN 0.343 nan 8.210 nan 0.000 0.439 56 T N 1.300 115.887 114.554 0.054 0.000 2.901 56 T HA 0.352 4.702 4.350 0.000 0.000 0.293 56 T C 0.765 175.550 174.700 0.142 0.000 1.084 56 T CA -0.678 61.467 62.100 0.075 0.000 1.008 56 T CB 1.906 70.821 68.868 0.078 0.000 1.170 56 T HN 0.309 nan 8.240 nan 0.000 0.509 57 V N -1.472 118.515 119.914 0.123 0.000 3.217 57 V HA 0.271 4.391 4.120 0.000 0.000 0.264 57 V C 0.890 177.173 176.094 0.315 0.000 1.135 57 V CA 1.125 63.519 62.300 0.157 0.000 1.142 57 V CB -1.648 30.224 31.823 0.081 0.000 0.754 57 V HN 1.258 nan 8.190 nan 0.000 0.484 58 T N -3.623 111.086 114.554 0.259 0.000 2.883 58 T HA 0.642 4.992 4.350 0.000 0.000 0.296 58 T C -3.372 171.278 174.700 -0.082 0.000 1.117 58 T CA -2.250 59.888 62.100 0.063 0.000 1.006 58 T CB 1.973 70.826 68.868 -0.025 0.000 1.191 58 T HN 0.031 nan 8.240 nan 0.000 0.508 59 P HA 0.288 nan 4.420 nan 0.000 0.267 59 P C -0.026 177.207 177.300 -0.111 0.000 1.205 59 P CA 0.075 62.993 63.100 -0.303 0.000 0.765 59 P CB 0.319 31.772 31.700 -0.411 0.000 0.828 60 E N 1.284 121.466 120.200 -0.031 0.000 2.876 60 E HA 0.189 4.539 4.350 0.000 0.000 0.208 60 E C 0.045 176.643 176.600 -0.003 0.000 0.981 60 E CA -0.369 56.023 56.400 -0.014 0.000 1.174 60 E CB 0.625 30.331 29.700 0.010 0.000 1.047 60 E HN 0.392 nan 8.360 nan 0.000 0.477 61 A N 2.168 124.980 122.820 -0.013 0.000 2.511 61 A HA 0.206 4.526 4.320 0.000 0.000 0.242 61 A C 0.706 178.286 177.584 -0.007 0.000 1.069 61 A CA -0.220 51.815 52.037 -0.004 0.000 0.763 61 A CB -0.049 18.932 19.000 -0.032 0.000 1.001 61 A HN 0.260 nan 8.150 nan 0.000 0.498 62 N N 1.968 120.674 118.700 0.010 0.000 2.514 62 N HA 0.264 5.004 4.740 0.000 0.000 0.299 62 N C 0.654 176.166 175.510 0.004 0.000 1.292 62 N CA -0.517 52.539 53.050 0.010 0.000 0.963 62 N CB -0.054 38.449 38.487 0.026 0.000 1.124 62 N HN 0.368 nan 8.380 nan 0.000 0.580 63 M N -0.631 118.974 119.600 0.008 0.000 2.549 63 M HA 0.023 4.503 4.480 0.000 0.000 0.260 63 M C -0.275 176.030 176.300 0.009 0.000 1.076 63 M CA 1.010 56.312 55.300 0.004 0.000 1.090 63 M CB -1.002 31.602 32.600 0.006 0.000 1.418 63 M HN 0.519 nan 8.290 nan 0.000 0.486 64 D N 0.324 120.736 120.400 0.020 0.000 2.501 64 D HA 0.237 4.877 4.640 0.000 0.000 0.226 64 D C 0.106 176.418 176.300 0.020 0.000 1.198 64 D CA 0.148 54.164 54.000 0.026 0.000 0.830 64 D CB 0.761 41.588 40.800 0.045 0.000 1.014 64 D HN 0.390 nan 8.370 nan 0.000 0.496 65 Q N 0.048 119.853 119.800 0.008 0.000 2.553 65 Q HA 0.416 4.756 4.340 0.000 0.000 0.293 65 Q C -0.743 175.241 176.000 -0.027 0.000 1.038 65 Q CA -0.921 54.882 55.803 0.001 0.000 0.777 65 Q CB 2.381 31.137 28.738 0.030 0.000 1.487 65 Q HN -0.143 nan 8.270 nan 0.000 0.426 66 E N 0.534 120.716 120.200 -0.031 0.000 2.256 66 E HA 0.528 4.878 4.350 0.000 0.000 0.267 66 E C -1.202 175.296 176.600 -0.170 0.000 0.892 66 E CA -0.598 55.705 56.400 -0.163 0.000 0.775 66 E CB 2.234 31.796 29.700 -0.231 0.000 1.207 66 E HN 0.423 nan 8.360 nan 0.000 0.420 67 S N 1.510 117.032 115.700 -0.297 0.000 2.475 67 S HA 0.708 5.178 4.470 0.000 0.000 0.298 67 S C -0.695 173.711 174.600 -0.323 0.000 1.119 67 S CA -0.585 57.540 58.200 -0.126 0.000 1.085 67 S CB 0.418 63.580 63.200 -0.064 0.000 1.028 67 S HN 0.286 nan 8.310 nan 0.000 0.489 68 F N 0.308 120.330 119.950 0.121 0.000 2.611 68 F HA 0.616 5.143 4.527 0.000 0.000 0.324 68 F C 0.925 176.835 175.800 0.182 0.000 1.061 68 F CA -0.935 57.137 58.000 0.120 0.000 0.954 68 F CB 1.152 40.196 39.000 0.072 0.000 1.301 68 F HN 0.654 nan 8.300 nan 0.000 0.482 69 G N 0.487 109.494 108.800 0.345 0.000 2.361 69 G HA2 0.378 4.339 3.960 0.000 0.000 0.260 69 G HA3 0.378 4.339 3.960 0.000 0.000 0.260 69 G C 0.874 175.840 174.900 0.111 0.000 1.261 69 G CA 0.017 45.233 45.100 0.193 0.000 0.897 69 G HN 0.963 nan 8.290 nan 0.000 0.499 70 G N 2.663 111.457 108.800 -0.011 0.000 2.586 70 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 70 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 70 G C 2.089 177.009 174.900 0.033 0.000 1.216 70 G CA 1.782 46.891 45.100 0.015 0.000 0.786 70 G HN 1.070 nan 8.290 nan 0.000 0.583 71 A N 0.163 122.992 122.820 0.015 0.000 1.986 71 A HA -0.050 4.270 4.320 0.000 0.000 0.220 71 A C 2.662 180.247 177.584 0.001 0.000 1.171 71 A CA 2.375 54.427 52.037 0.025 0.000 0.640 71 A CB -0.708 18.308 19.000 0.027 0.000 0.811 71 A HN 0.350 nan 8.150 nan 0.000 0.451 72 S N -1.625 114.086 115.700 0.018 0.000 2.419 72 S HA -0.168 4.302 4.470 0.000 0.000 0.235 72 S C 1.489 176.065 174.600 -0.041 0.000 1.019 72 S CA 1.400 59.605 58.200 0.008 0.000 0.982 72 S CB -0.486 62.759 63.200 0.075 0.000 0.789 72 S HN 0.737 nan 8.310 nan 0.000 0.490 73 C N -0.071 119.211 119.300 -0.030 0.000 2.906 73 C HA 0.402 4.862 4.460 0.000 0.000 0.274 73 C C 1.177 176.126 174.990 -0.069 0.000 1.257 73 C CA -1.429 57.547 59.018 -0.070 0.000 1.695 73 C CB -1.321 26.405 27.740 -0.024 0.000 1.958 73 C HN 0.589 nan 8.230 nan 0.000 0.619 74 C N 1.791 121.057 119.300 -0.056 0.000 2.325 74 C HA 0.404 4.864 4.460 0.000 0.000 0.347 74 C C 1.768 176.621 174.990 -0.228 0.000 1.263 74 C CA -0.505 58.479 59.018 -0.056 0.000 1.806 74 C CB -1.074 26.709 27.740 0.071 0.000 2.405 74 C HN 0.638 nan 8.230 nan 0.000 0.537 75 L N 6.085 127.073 121.223 -0.391 0.000 2.042 75 L HA -0.056 4.284 4.340 0.000 0.000 0.210 75 L C 1.714 178.160 176.870 -0.708 0.000 1.076 75 L CA 2.247 56.707 54.840 -0.633 0.000 0.749 75 L CB -0.798 40.774 42.059 -0.812 0.000 0.893 75 L HN 0.882 nan 8.230 nan 0.000 0.432 76 Y N -2.066 117.995 120.300 -0.397 0.000 2.200 76 Y HA -0.218 4.332 4.550 0.000 0.000 0.290 76 Y C 2.730 178.321 175.900 -0.515 0.000 1.137 76 Y CA 1.292 59.046 58.100 -0.577 0.000 1.163 76 Y CB -1.314 36.511 38.460 -1.059 0.000 0.988 76 Y HN 0.230 nan 8.280 nan 0.000 0.518 77 C N 0.021 119.172 119.300 -0.250 0.000 2.432 77 C HA -0.142 4.318 4.460 0.000 0.000 0.277 77 C C 2.784 177.544 174.990 -0.384 0.000 1.249 77 C CA 0.805 59.724 59.018 -0.165 0.000 1.725 77 C CB -0.776 26.953 27.740 -0.019 0.000 2.028 77 C HN 0.465 nan 8.230 nan 0.000 0.477 78 R N -0.150 120.134 120.500 -0.360 0.000 2.120 78 R HA -0.107 4.233 4.340 0.000 0.000 0.234 78 R C 1.816 177.845 176.300 -0.451 0.000 1.123 78 R CA 1.263 57.124 56.100 -0.398 0.000 0.975 78 R CB -0.876 29.240 30.300 -0.306 0.000 0.866 78 R HN 0.530 nan 8.270 nan 0.000 0.446 79 C N -0.596 118.460 119.300 -0.407 0.000 2.626 79 C HA 0.138 4.598 4.460 0.000 0.000 0.266 79 C C 0.360 175.247 174.990 -0.171 0.000 1.317 79 C CA -0.424 58.418 59.018 -0.293 0.000 1.716 79 C CB -1.139 26.396 27.740 -0.340 0.000 1.819 79 C HN 0.554 nan 8.230 nan 0.000 0.578 80 H N 0.256 119.236 119.070 -0.151 0.000 2.791 80 H HA -0.168 4.388 4.556 0.000 0.000 0.302 80 H C 0.065 175.322 175.328 -0.117 0.000 1.198 80 H CA 1.450 57.436 56.048 -0.102 0.000 1.145 80 H CB -2.023 27.692 29.762 -0.078 0.000 1.385 80 H HN 0.643 nan 8.280 nan 0.000 0.409 81 I N -2.988 117.528 120.570 -0.091 0.000 3.023 81 I HA 0.514 4.684 4.170 0.000 0.000 0.312 81 I C 0.484 176.544 176.117 -0.096 0.000 1.056 81 I CA -1.164 60.081 61.300 -0.092 0.000 1.033 81 I CB 1.616 39.538 38.000 -0.130 0.000 1.233 81 I HN -0.304 nan 8.210 nan 0.000 0.462 82 D N 1.151 121.506 120.400 -0.075 0.000 2.378 82 D HA 0.161 4.801 4.640 0.000 0.000 0.238 82 D C -0.495 175.689 176.300 -0.194 0.000 1.180 82 D CA 0.517 54.471 54.000 -0.077 0.000 0.895 82 D CB 0.426 41.188 40.800 -0.064 0.000 1.192 82 D HN 0.499 nan 8.370 nan 0.000 0.438 83 H N 0.311 119.160 119.070 -0.369 0.000 2.482 83 H HA 0.296 4.852 4.556 0.000 0.000 0.344 83 H C -1.297 173.721 175.328 -0.518 0.000 1.151 83 H CA -1.231 54.461 56.048 -0.594 0.000 1.300 83 H CB 0.974 30.437 29.762 -0.498 0.000 1.494 83 H HN 0.205 nan 8.280 nan 0.000 0.542 84 P HA 0.151 nan 4.420 nan 0.000 0.302 84 P C -0.572 176.606 177.300 -0.203 0.000 1.455 84 P CA -0.173 62.737 63.100 -0.316 0.000 1.200 84 P CB 0.875 32.381 31.700 -0.323 0.000 1.586 90 C N 2.095 121.261 119.300 -0.225 0.000 2.319 90 C HA 0.545 5.005 4.460 0.000 0.000 0.335 90 C C 0.149 175.158 174.990 0.032 0.000 1.274 90 C CA 0.065 58.930 59.018 -0.256 0.000 1.806 90 C CB -0.424 27.011 27.740 -0.507 0.000 2.329 90 C HN 0.661 nan 8.230 nan 0.000 0.524 91 D N 3.594 124.022 120.400 0.048 0.000 2.395 91 D HA 0.130 4.770 4.640 0.000 0.000 0.226 91 D C 0.750 177.081 176.300 0.052 0.000 1.146 91 D CA 0.094 54.122 54.000 0.047 0.000 0.830 91 D CB -0.071 40.753 40.800 0.040 0.000 0.958 91 D HN 0.617 nan 8.370 nan 0.000 0.501 92 L N -1.163 120.099 121.223 0.066 0.000 2.806 92 L HA 0.210 4.550 4.340 0.000 0.000 0.242 92 L C 1.075 177.953 176.870 0.013 0.000 1.068 92 L CA -0.562 54.312 54.840 0.056 0.000 0.923 92 L CB 0.215 42.334 42.059 0.101 0.000 1.364 92 L HN -0.098 nan 8.230 nan 0.000 0.511 93 K N 1.142 121.566 120.400 0.040 0.000 2.448 93 K HA 0.224 4.544 4.320 0.000 0.000 0.278 93 K C 1.084 177.660 176.600 -0.039 0.000 1.009 93 K CA 1.088 57.389 56.287 0.024 0.000 0.995 93 K CB 0.494 33.057 32.500 0.104 0.000 0.917 93 K HN 0.227 nan 8.250 nan 0.000 0.481 94 G N 2.825 111.564 108.800 -0.102 0.000 2.199 94 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 94 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 94 G C -0.093 174.636 174.900 -0.285 0.000 0.982 94 G CA 0.562 45.573 45.100 -0.147 0.000 0.632 94 G HN 0.598 nan 8.290 nan 0.000 0.529 95 K N -1.230 118.968 120.400 -0.337 0.000 2.312 95 K HA 0.723 5.043 4.320 0.000 0.000 0.236 95 K C -0.967 175.206 176.600 -0.713 0.000 1.079 95 K CA -0.922 55.112 56.287 -0.422 0.000 0.900 95 K CB 1.216 33.637 32.500 -0.133 0.000 1.297 95 K HN 0.100 nan 8.250 nan 0.000 0.498 96 Y N -0.337 119.997 120.300 0.057 0.000 2.446 96 Y HA 0.399 4.949 4.550 0.000 0.000 0.345 96 Y C -0.495 175.467 175.900 0.102 0.000 0.984 96 Y CA -1.095 57.051 58.100 0.077 0.000 1.058 96 Y CB 1.965 40.454 38.460 0.047 0.000 1.220 96 Y HN 0.026 nan 8.280 nan 0.000 0.455 97 V N 2.911 123.001 119.914 0.293 0.000 2.409 97 V HA 0.373 4.493 4.120 0.000 0.000 0.291 97 V C -0.821 175.480 176.094 0.346 0.000 1.020 97 V CA -0.954 61.529 62.300 0.305 0.000 0.848 97 V CB 1.391 33.410 31.823 0.328 0.000 0.990 97 V HN 0.641 nan 8.190 nan 0.000 0.430 98 Q N 4.224 124.207 119.800 0.305 0.000 2.278 98 Q HA 0.662 5.002 4.340 0.000 0.000 0.257 98 Q C -0.827 175.360 176.000 0.312 0.000 0.928 98 Q CA 0.198 56.153 55.803 0.253 0.000 0.932 98 Q CB 1.729 30.568 28.738 0.168 0.000 1.221 98 Q HN 0.667 nan 8.270 nan 0.000 0.434 99 I N 4.380 125.022 120.570 0.120 0.000 2.498 99 I HA 0.385 4.555 4.170 0.000 0.000 0.290 99 I C -2.295 173.659 176.117 -0.271 0.000 1.032 99 I CA -2.703 58.425 61.300 -0.287 0.000 1.073 99 I CB 2.383 40.172 38.000 -0.351 0.000 1.251 99 I HN 0.362 nan 8.210 nan 0.000 0.426 100 P HA -0.007 nan 4.420 nan 0.000 0.264 100 P C 0.635 177.848 177.300 -0.145 0.000 1.179 100 P CA 0.312 63.288 63.100 -0.206 0.000 0.763 100 P CB 0.510 32.079 31.700 -0.218 0.000 0.806 101 T N 0.761 115.289 114.554 -0.044 0.000 2.720 101 T HA -0.186 4.164 4.350 0.000 0.000 0.268 101 T C 1.720 176.414 174.700 -0.010 0.000 1.037 101 T CA 2.304 64.397 62.100 -0.012 0.000 1.144 101 T CB -1.091 67.779 68.868 0.004 0.000 0.864 101 T HN 0.620 nan 8.240 nan 0.000 0.444 102 T N -0.815 113.738 114.554 -0.002 0.000 2.946 102 T HA -0.096 4.254 4.350 0.000 0.000 0.271 102 T C 1.831 176.534 174.700 0.006 0.000 1.104 102 T CA 1.054 63.166 62.100 0.019 0.000 1.114 102 T CB -0.891 68.011 68.868 0.056 0.000 0.867 102 T HN 0.485 nan 8.240 nan 0.000 0.513 103 C N 0.776 120.039 119.300 -0.061 0.000 3.183 103 C HA 0.728 5.188 4.460 0.000 0.000 0.285 103 C C 2.758 177.680 174.990 -0.112 0.000 1.313 103 C CA -0.634 58.338 59.018 -0.077 0.000 1.711 103 C CB -0.841 26.808 27.740 -0.153 0.000 2.135 103 C HN 0.689 nan 8.230 nan 0.000 0.651 104 A N 2.430 125.204 122.820 -0.076 0.000 2.259 104 A HA -0.165 4.155 4.320 0.000 0.000 0.212 104 A C 1.623 179.211 177.584 0.006 0.000 1.178 104 A CA 1.647 53.686 52.037 0.004 0.000 0.734 104 A CB -0.828 18.291 19.000 0.198 0.000 0.774 104 A HN 0.872 nan 8.150 nan 0.000 0.481 105 N N -1.264 117.434 118.700 -0.003 0.000 2.446 105 N HA 0.001 4.741 4.740 0.000 0.000 0.179 105 N C 0.237 175.741 175.510 -0.009 0.000 1.054 105 N CA 0.950 54.006 53.050 0.010 0.000 0.905 105 N CB 0.068 38.567 38.487 0.021 0.000 0.973 105 N HN 0.221 nan 8.380 nan 0.000 0.448 106 D N -0.817 119.566 120.400 -0.028 0.000 2.656 106 D HA 0.287 4.927 4.640 0.000 0.000 0.303 106 D C -2.115 174.163 176.300 -0.038 0.000 1.199 106 D CA -2.280 51.722 54.000 0.003 0.000 0.797 106 D CB 0.889 41.725 40.800 0.059 0.000 1.170 106 D HN -0.105 nan 8.370 nan 0.000 0.509 107 P HA -0.159 nan 4.420 nan 0.000 0.215 107 P C 1.575 178.799 177.300 -0.127 0.000 1.153 107 P CA 0.634 63.533 63.100 -0.335 0.000 0.853 107 P CB 0.447 31.647 31.700 -0.832 0.000 0.788 108 V N -0.205 119.648 119.914 -0.102 0.000 2.307 108 V HA -0.147 3.973 4.120 0.000 0.000 0.245 108 V C 2.571 178.697 176.094 0.052 0.000 1.045 108 V CA 2.520 64.771 62.300 -0.082 0.000 1.024 108 V CB -1.859 29.830 31.823 -0.222 0.000 0.651 108 V HN 0.179 nan 8.190 nan 0.000 0.449 109 G N -1.365 107.576 108.800 0.234 0.000 2.421 109 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 109 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 109 G C 1.552 176.476 174.900 0.040 0.000 1.143 109 G CA 0.579 45.833 45.100 0.257 0.000 0.784 109 G HN 0.458 nan 8.290 nan 0.000 0.541 110 F N 2.678 122.560 119.950 -0.114 0.000 2.126 110 F HA -0.186 4.341 4.527 0.000 0.000 0.299 110 F C 3.055 178.670 175.800 -0.309 0.000 1.096 110 F CA 2.375 60.218 58.000 -0.262 0.000 1.255 110 F CB -0.268 38.508 39.000 -0.373 0.000 0.997 110 F HN 0.225 nan 8.300 nan 0.000 0.479 111 T N -1.384 113.184 114.554 0.024 0.000 2.951 111 T HA -0.142 4.208 4.350 0.000 0.000 0.268 111 T C 2.044 176.763 174.700 0.031 0.000 1.073 111 T CA 1.446 63.592 62.100 0.076 0.000 1.134 111 T CB -0.835 68.184 68.868 0.252 0.000 0.884 111 T HN 0.389 nan 8.240 nan 0.000 0.479 112 L N 0.144 121.367 121.223 0.001 0.000 2.109 112 L HA 0.112 4.452 4.340 0.000 0.000 0.207 112 L C 3.083 179.931 176.870 -0.037 0.000 1.086 112 L CA 1.156 56.010 54.840 0.023 0.000 0.760 112 L CB -0.311 41.779 42.059 0.051 0.000 0.910 112 L HN 0.212 nan 8.230 nan 0.000 0.437 113 R N -0.708 119.701 120.500 -0.153 0.000 2.276 113 R HA 0.105 4.445 4.340 0.000 0.000 0.196 113 R C 0.236 176.388 176.300 -0.246 0.000 0.961 113 R CA 0.127 56.112 56.100 -0.192 0.000 1.024 113 R CB -0.024 30.134 30.300 -0.236 0.000 0.940 113 R HN 0.396 nan 8.270 nan 0.000 0.480 114 N N 0.295 118.792 118.700 -0.338 0.000 2.457 114 N HA 0.304 5.044 4.740 0.000 0.000 0.290 114 N C -0.857 174.763 175.510 0.184 0.000 1.232 114 N CA -0.278 52.633 53.050 -0.231 0.000 0.852 114 N CB 2.221 40.220 38.487 -0.812 0.000 1.313 114 N HN -0.231 nan 8.380 nan 0.000 0.522 115 T N 0.314 115.084 114.554 0.361 0.000 2.861 115 T HA 0.333 4.683 4.350 0.000 0.000 0.287 115 T C -0.038 174.922 174.700 0.433 0.000 1.003 115 T CA -0.520 61.803 62.100 0.371 0.000 0.977 115 T CB 1.789 70.773 68.868 0.192 0.000 0.996 115 T HN 0.081 nan 8.240 nan 0.000 0.448 116 V N 2.131 122.156 119.914 0.186 0.000 2.583 116 V HA 0.210 4.330 4.120 0.000 0.000 0.287 116 V C 0.982 177.085 176.094 0.015 0.000 1.051 116 V CA -0.913 61.347 62.300 -0.067 0.000 1.010 116 V CB 1.067 32.721 31.823 -0.281 0.000 0.988 116 V HN 1.133 nan 8.190 nan 0.000 0.478 117 C N 5.367 124.677 119.300 0.018 0.000 2.576 117 C HA 0.229 4.689 4.460 0.000 0.000 0.401 117 C C 2.193 177.181 174.990 -0.002 0.000 1.314 117 C CA 0.298 59.334 59.018 0.030 0.000 1.855 117 C CB -0.114 27.653 27.740 0.045 0.000 2.537 117 C HN 1.136 nan 8.230 nan 0.000 0.578 118 T N 2.948 117.505 114.554 0.005 0.000 2.929 118 T HA -0.112 4.238 4.350 0.000 0.000 0.271 118 T C 1.320 176.017 174.700 -0.005 0.000 1.085 118 T CA 1.916 64.014 62.100 -0.004 0.000 1.125 118 T CB -0.223 68.648 68.868 0.004 0.000 0.874 118 T HN 0.626 nan 8.240 nan 0.000 0.494 119 V N 0.850 120.765 119.914 0.002 0.000 2.403 119 V HA -0.030 4.090 4.120 0.000 0.000 0.239 119 V C 3.142 179.236 176.094 0.000 0.000 1.041 119 V CA 1.052 63.353 62.300 0.003 0.000 1.051 119 V CB -0.679 31.149 31.823 0.009 0.000 0.704 119 V HN 0.652 nan 8.190 nan 0.000 0.472 120 c N 0.945 119.549 118.600 0.006 0.000 2.429 120 c HA 0.237 4.807 4.570 0.000 0.000 0.277 120 c C 2.298 176.380 174.090 -0.013 0.000 1.262 120 c CA 0.468 56.801 56.329 0.007 0.000 1.733 120 c CB -1.363 41.164 42.510 0.028 0.000 2.010 120 c HN 0.933 nan 8.230 nan 0.000 0.483 121 G N -0.154 108.626 108.800 -0.034 0.000 2.176 121 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 121 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 121 G C 0.009 174.833 174.900 -0.126 0.000 0.979 121 G CA 0.558 45.613 45.100 -0.076 0.000 0.641 121 G HN 0.525 nan 8.290 nan 0.000 0.530 122 M N -1.031 118.526 119.600 -0.071 0.000 2.706 122 M HA 0.553 5.033 4.480 0.000 0.000 0.304 122 M C 0.075 176.385 176.300 0.017 0.000 1.217 122 M CA -0.896 54.372 55.300 -0.053 0.000 0.922 122 M CB 1.020 33.658 32.600 0.064 0.000 1.637 122 M HN 0.148 nan 8.290 nan 0.000 0.492 123 W N 1.324 122.736 121.300 0.187 0.000 2.216 123 W HA 0.185 4.845 4.660 0.000 0.000 0.326 123 W C 0.202 176.869 176.519 0.247 0.000 1.319 123 W CA -0.270 57.230 57.345 0.260 0.000 1.213 123 W CB 0.161 29.865 29.460 0.408 0.000 1.171 123 W HN 0.372 nan 8.180 nan 0.000 0.557 124 K N 1.693 122.381 120.400 0.479 0.000 2.412 124 K HA 0.281 4.601 4.320 0.000 0.000 0.281 124 K C 0.960 177.703 176.600 0.239 0.000 1.027 124 K CA 1.357 57.807 56.287 0.272 0.000 0.989 124 K CB 0.454 33.071 32.500 0.196 0.000 0.935 124 K HN 0.676 nan 8.250 nan 0.000 0.475 125 G N 2.442 111.279 108.800 0.063 0.000 2.184 125 G HA2 -0.297 3.663 3.960 0.000 0.000 0.264 125 G HA3 -0.297 3.663 3.960 0.000 0.000 0.264 125 G C 0.038 174.676 174.900 -0.436 0.000 0.975 125 G CA 0.567 45.543 45.100 -0.208 0.000 0.642 125 G HN 0.619 nan 8.290 nan 0.000 0.536 126 Y N -0.956 119.468 120.300 0.206 0.000 2.830 126 Y HA 0.484 5.034 4.550 0.000 0.000 0.248 126 Y C 1.495 177.530 175.900 0.225 0.000 1.119 126 Y CA 0.192 58.424 58.100 0.221 0.000 1.164 126 Y CB 0.886 39.523 38.460 0.297 0.000 1.237 126 Y HN 0.575 nan 8.280 nan 0.000 0.598 127 G N -1.414 107.548 108.800 0.271 0.000 4.227 127 G HA2 -0.087 3.873 3.960 0.000 0.000 0.200 127 G HA3 -0.087 3.873 3.960 0.000 0.000 0.200 127 G C -0.216 174.761 174.900 0.129 0.000 0.920 127 G CA -0.221 45.002 45.100 0.206 0.000 0.953 127 G HN 0.073 nan 8.290 nan 0.000 0.323 128 c N 2.701 121.374 118.600 0.121 0.000 2.494 128 c HA 0.470 5.040 4.570 0.000 0.000 0.399 128 c C 1.603 175.729 174.090 0.059 0.000 1.388 128 c CA 1.148 57.523 56.329 0.076 0.000 1.657 128 c CB -0.691 41.859 42.510 0.067 0.000 2.585 128 c HN 1.070 nan 8.230 nan 0.000 0.601 129 S N 0.000 115.726 115.700 0.044 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.221 58.200 0.035 0.000 1.107 129 S CB 0.000 63.217 63.200 0.028 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517