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 1m2a_1_B DATA FIRST_RESID 3 DATA SEQUENCE FKHVFVCVQD RPPGHPQGSC AQRGSREVFQ AFMEKIQTDP QLFMTTVITP DATA SEQUENCE TGCMNACMMG PVVVVYPDGV WYGQVKPEDV DEIVEKHLKG GEPVERLVIS DATA SEQUENCE K 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 0.000 175.805 175.800 0.008 0.000 0.967 3 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 3 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 4 K N 4.028 123.863 120.400 -0.942 0.000 2.464 4 K HA 0.355 4.673 4.320 -0.003 0.000 0.253 4 K C -1.912 174.109 176.600 -0.965 0.000 0.933 4 K CA -0.976 54.878 56.287 -0.722 0.000 0.801 4 K CB 2.611 34.887 32.500 -0.374 0.000 1.271 4 K HN 0.836 nan 8.250 nan 0.000 0.430 5 H N 1.368 120.029 119.070 -0.683 0.000 2.646 5 H HA 0.354 4.909 4.556 -0.002 0.000 0.328 5 H C -1.282 173.762 175.328 -0.472 0.000 0.998 5 H CA -0.892 54.819 56.048 -0.561 0.000 1.225 5 H CB 1.107 30.723 29.762 -0.244 0.000 1.457 5 H HN 0.153 nan 8.280 nan 0.000 0.505 6 V N 6.555 126.272 119.914 -0.329 0.000 2.398 6 V HA 0.254 4.372 4.120 -0.003 0.000 0.286 6 V C -0.603 175.205 176.094 -0.477 0.000 1.026 6 V CA -0.414 61.646 62.300 -0.400 0.000 0.868 6 V CB 0.944 32.432 31.823 -0.557 0.000 0.982 6 V HN 0.590 nan 8.190 nan 0.000 0.443 7 F N 3.416 123.229 119.950 -0.228 0.000 2.467 7 F HA 0.628 5.155 4.527 -0.001 0.000 0.336 7 F C -0.041 175.655 175.800 -0.174 0.000 1.123 7 F CA -0.791 57.102 58.000 -0.177 0.000 0.964 7 F CB 2.027 40.894 39.000 -0.222 0.000 1.136 7 F HN 0.170 nan 8.300 nan 0.000 0.447 8 V N 3.020 122.982 119.914 0.081 0.000 2.409 8 V HA 0.209 4.327 4.120 -0.003 0.000 0.291 8 V C -0.277 175.839 176.094 0.036 0.000 1.020 8 V CA -1.088 61.256 62.300 0.073 0.000 0.848 8 V CB 1.613 33.557 31.823 0.202 0.000 0.990 8 V HN 0.949 nan 8.190 nan 0.000 0.430 9 C N 6.447 125.770 119.300 0.037 0.000 2.629 9 C HA 0.460 4.919 4.460 -0.003 0.000 0.410 9 C C 1.300 176.291 174.990 0.003 0.000 1.339 9 C CA 0.260 59.286 59.018 0.013 0.000 1.810 9 C CB -0.279 27.484 27.740 0.038 0.000 2.549 9 C HN 0.926 nan 8.230 nan 0.000 0.589 10 V N 3.471 123.357 119.914 -0.048 0.000 3.070 10 V HA 0.276 4.394 4.120 -0.003 0.000 0.345 10 V C 0.299 176.368 176.094 -0.041 0.000 1.403 10 V CA -0.115 62.153 62.300 -0.053 0.000 1.155 10 V CB -0.911 30.824 31.823 -0.147 0.000 1.140 10 V HN 0.908 nan 8.190 nan 0.000 0.505 11 Q N 1.898 121.680 119.800 -0.031 0.000 2.286 11 Q HA 0.215 4.553 4.340 -0.003 0.000 0.290 11 Q C -0.449 175.532 176.000 -0.031 0.000 1.049 11 Q CA 0.983 56.765 55.803 -0.035 0.000 0.923 11 Q CB 0.640 29.358 28.738 -0.034 0.000 1.183 11 Q HN 0.691 nan 8.270 nan 0.000 0.383 12 D N 2.559 122.935 120.400 -0.040 0.000 2.269 12 D HA 0.553 5.192 4.640 -0.003 0.000 0.244 12 D C -1.005 175.258 176.300 -0.063 0.000 0.992 12 D CA -0.450 53.530 54.000 -0.034 0.000 0.894 12 D CB 0.912 41.700 40.800 -0.020 0.000 1.248 12 D HN 0.598 nan 8.370 nan 0.000 0.468 13 R N 1.794 122.258 120.500 -0.060 0.000 2.740 13 R HA 0.471 4.810 4.340 -0.003 0.000 0.273 13 R C -2.376 173.910 176.300 -0.023 0.000 0.998 13 R CA -1.567 54.478 56.100 -0.091 0.000 0.900 13 R CB 1.686 31.861 30.300 -0.208 0.000 1.223 13 R HN 0.289 nan 8.270 nan 0.000 0.466 14 P HA 0.107 nan 4.420 nan 0.000 0.271 14 P C -1.995 175.336 177.300 0.052 0.000 1.233 14 P CA -1.092 62.023 63.100 0.023 0.000 0.789 14 P CB 0.332 32.048 31.700 0.027 0.000 0.951 15 P HA -0.180 nan 4.420 nan 0.000 0.217 15 P C 1.254 178.590 177.300 0.060 0.000 1.151 15 P CA 1.965 65.094 63.100 0.048 0.000 0.849 15 P CB -0.293 31.426 31.700 0.033 0.000 0.787 16 G N -2.586 106.252 108.800 0.063 0.000 2.985 16 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.209 16 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.209 16 G C 0.076 175.019 174.900 0.072 0.000 1.165 16 G CA -0.041 45.091 45.100 0.055 0.000 0.776 16 G HN 0.330 nan 8.290 nan 0.000 0.541 17 H N 1.392 120.468 119.070 0.009 0.000 2.975 17 H HA 0.243 4.798 4.556 -0.003 0.000 0.303 17 H C -1.058 174.276 175.328 0.011 0.000 1.023 17 H CA -1.305 54.749 56.048 0.010 0.000 1.473 17 H CB 1.478 31.247 29.762 0.011 0.000 1.498 17 H HN -0.046 nan 8.280 nan 0.000 0.549 18 P HA -0.205 nan 4.420 nan 0.000 0.216 18 P C 0.682 177.924 177.300 -0.096 0.000 1.157 18 P CA 1.493 64.488 63.100 -0.175 0.000 0.880 18 P CB 0.281 31.858 31.700 -0.204 0.000 0.791 19 Q N -1.227 118.500 119.800 -0.122 0.000 2.444 19 Q HA 0.273 4.611 4.340 -0.003 0.000 0.206 19 Q C 1.233 177.328 176.000 0.157 0.000 0.948 19 Q CA 0.639 56.473 55.803 0.052 0.000 0.946 19 Q CB -0.378 28.411 28.738 0.084 0.000 1.027 19 Q HN 0.238 nan 8.270 nan 0.000 0.513 20 G N 0.640 109.575 108.800 0.224 0.000 2.562 20 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.250 20 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.250 20 G C -0.249 174.741 174.900 0.150 0.000 1.269 20 G CA -0.206 44.992 45.100 0.162 0.000 0.919 20 G HN 0.817 nan 8.290 nan 0.000 0.574 21 S N -3.059 112.688 115.700 0.078 0.000 2.587 21 S HA 0.520 4.989 4.470 -0.003 0.000 0.269 21 S C 0.652 175.279 174.600 0.045 0.000 1.154 21 S CA 0.363 58.586 58.200 0.038 0.000 0.824 21 S CB 1.225 64.420 63.200 -0.008 0.000 1.118 21 S HN 1.592 nan 8.310 nan 0.000 0.462 22 C N 1.022 120.347 119.300 0.042 0.000 2.450 22 C HA 0.197 4.656 4.460 -0.003 0.000 0.279 22 C C 3.098 178.116 174.990 0.046 0.000 1.335 22 C CA 1.190 60.239 59.018 0.053 0.000 1.749 22 C CB -1.806 25.969 27.740 0.058 0.000 1.963 22 C HN 0.987 nan 8.230 nan 0.000 0.501 23 A N 0.423 123.261 122.820 0.030 0.000 1.902 23 A HA -0.266 4.052 4.320 -0.003 0.000 0.217 23 A C 2.256 179.861 177.584 0.034 0.000 1.181 23 A CA 1.869 53.924 52.037 0.030 0.000 0.623 23 A CB -0.807 18.201 19.000 0.013 0.000 0.818 23 A HN 0.745 nan 8.150 nan 0.000 0.443 24 Q N -0.226 119.593 119.800 0.031 0.000 2.226 24 Q HA -0.129 4.210 4.340 -0.003 0.000 0.204 24 Q C 1.436 177.459 176.000 0.037 0.000 0.975 24 Q CA 1.312 57.135 55.803 0.033 0.000 0.866 24 Q CB -0.116 28.643 28.738 0.035 0.000 0.915 24 Q HN 0.659 nan 8.270 nan 0.000 0.440 25 R N -0.777 119.749 120.500 0.044 0.000 2.356 25 R HA 0.137 4.475 4.340 -0.003 0.000 0.234 25 R C 0.583 176.911 176.300 0.047 0.000 0.929 25 R CA 0.483 56.610 56.100 0.046 0.000 1.084 25 R CB 0.509 30.840 30.300 0.053 0.000 1.105 25 R HN 0.475 nan 8.270 nan 0.000 0.515 26 G N 0.711 109.539 108.800 0.047 0.000 2.134 26 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.209 26 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.209 26 G C 0.835 175.775 174.900 0.068 0.000 0.993 26 G CA 0.463 45.593 45.100 0.049 0.000 0.669 26 G HN 0.416 nan 8.290 nan 0.000 0.519 27 S N -0.283 115.463 115.700 0.077 0.000 2.453 27 S HA 0.035 4.503 4.470 -0.003 0.000 0.231 27 S C 2.105 176.791 174.600 0.144 0.000 1.005 27 S CA 1.233 59.498 58.200 0.107 0.000 0.949 27 S CB -0.200 63.057 63.200 0.096 0.000 0.774 27 S HN 0.618 nan 8.310 nan 0.000 0.510 28 R N 0.877 121.449 120.500 0.119 0.000 2.115 28 R HA 0.031 4.370 4.340 -0.003 0.000 0.230 28 R C 2.089 178.501 176.300 0.188 0.000 1.111 28 R CA 1.523 57.722 56.100 0.165 0.000 0.976 28 R CB -0.248 30.118 30.300 0.110 0.000 0.870 28 R HN 0.435 nan 8.270 nan 0.000 0.445 29 E N 0.073 120.343 120.200 0.117 0.000 2.152 29 E HA -0.083 4.265 4.350 -0.003 0.000 0.192 29 E C 1.937 178.582 176.600 0.074 0.000 0.983 29 E CA 0.650 57.096 56.400 0.077 0.000 0.818 29 E CB -0.014 29.711 29.700 0.040 0.000 0.758 29 E HN 0.029 nan 8.360 nan 0.000 0.467 30 V N 0.690 120.673 119.914 0.115 0.000 2.307 30 V HA -0.225 3.893 4.120 -0.003 0.000 0.245 30 V C 1.960 178.206 176.094 0.253 0.000 1.045 30 V CA 1.756 64.135 62.300 0.132 0.000 1.024 30 V CB -0.516 31.415 31.823 0.181 0.000 0.651 30 V HN 0.261 nan 8.190 nan 0.000 0.449 31 F N 1.214 121.264 119.950 0.167 0.000 2.091 31 F HA -0.279 4.247 4.527 -0.001 0.000 0.299 31 F C 2.482 178.370 175.800 0.146 0.000 1.103 31 F CA 2.170 60.279 58.000 0.182 0.000 1.228 31 F CB -0.455 38.604 39.000 0.098 0.000 0.984 31 F HN 0.181 nan 8.300 nan 0.000 0.477 32 Q N 0.140 119.905 119.800 -0.059 0.000 2.124 32 Q HA -0.165 4.173 4.340 -0.003 0.000 0.202 32 Q C 2.481 178.377 176.000 -0.174 0.000 0.977 32 Q CA 1.634 57.325 55.803 -0.187 0.000 0.850 32 Q CB -0.553 28.172 28.738 -0.021 0.000 0.901 32 Q HN 0.561 nan 8.270 nan 0.000 0.429 33 A N 0.197 122.948 122.820 -0.116 0.000 1.902 33 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 33 A C 1.788 179.245 177.584 -0.213 0.000 1.181 33 A CA 1.076 53.008 52.037 -0.173 0.000 0.623 33 A CB -0.749 18.120 19.000 -0.218 0.000 0.818 33 A HN 0.334 nan 8.150 nan 0.000 0.443 34 F N -0.659 119.190 119.950 -0.168 0.000 2.134 34 F HA -0.198 4.326 4.527 -0.004 0.000 0.299 34 F C 2.655 178.328 175.800 -0.213 0.000 1.097 34 F CA 1.366 59.266 58.000 -0.167 0.000 1.264 34 F CB -0.205 38.709 39.000 -0.145 0.000 1.001 34 F HN 0.100 nan 8.300 nan 0.000 0.479 35 M N -0.138 119.365 119.600 -0.162 0.000 2.117 35 M HA -0.237 4.242 4.480 -0.003 0.000 0.262 35 M C 2.228 178.461 176.300 -0.112 0.000 1.065 35 M CA 1.622 56.793 55.300 -0.214 0.000 1.114 35 M CB -1.218 31.122 32.600 -0.433 0.000 1.361 35 M HN 0.255 nan 8.290 nan 0.000 0.408 36 E N 0.283 120.409 120.200 -0.123 0.000 2.077 36 E HA -0.196 4.153 4.350 -0.003 0.000 0.193 36 E C 1.963 178.515 176.600 -0.080 0.000 0.989 36 E CA 1.085 57.428 56.400 -0.096 0.000 0.800 36 E CB 0.239 29.878 29.700 -0.101 0.000 0.746 36 E HN 0.231 nan 8.360 nan 0.000 0.452 37 K N 0.297 120.650 120.400 -0.079 0.000 2.057 37 K HA -0.130 4.188 4.320 -0.003 0.000 0.207 37 K C 2.152 178.741 176.600 -0.018 0.000 1.049 37 K CA 0.821 57.071 56.287 -0.061 0.000 0.931 37 K CB -0.331 32.120 32.500 -0.081 0.000 0.714 37 K HN 0.219 nan 8.250 nan 0.000 0.440 38 I N 1.881 122.463 120.570 0.021 0.000 2.315 38 I HA -0.200 3.968 4.170 -0.003 0.000 0.248 38 I C 2.224 178.414 176.117 0.121 0.000 1.117 38 I CA 1.304 62.651 61.300 0.077 0.000 1.404 38 I CB -0.339 37.711 38.000 0.083 0.000 1.071 38 I HN 0.174 nan 8.210 nan 0.000 0.419 39 Q N -0.672 119.155 119.800 0.045 0.000 2.369 39 Q HA -0.082 4.256 4.340 -0.003 0.000 0.206 39 Q C 1.525 177.334 176.000 -0.318 0.000 0.963 39 Q CA 1.599 57.348 55.803 -0.090 0.000 0.894 39 Q CB -0.114 28.579 28.738 -0.075 0.000 0.965 39 Q HN 0.622 nan 8.270 nan 0.000 0.475 40 T N -3.034 111.418 114.554 -0.170 0.000 3.092 40 T HA 0.106 4.455 4.350 -0.003 0.000 0.258 40 T C -0.040 174.591 174.700 -0.115 0.000 1.031 40 T CA -0.400 61.600 62.100 -0.167 0.000 0.925 40 T CB 0.405 69.202 68.868 -0.117 0.000 1.036 40 T HN -0.096 nan 8.240 nan 0.000 0.544 41 D N 1.804 122.162 120.400 -0.070 0.000 2.440 41 D HA 0.316 4.955 4.640 -0.003 0.000 0.239 41 D C -1.988 174.329 176.300 0.028 0.000 1.084 41 D CA -2.192 51.799 54.000 -0.016 0.000 0.843 41 D CB 2.630 43.436 40.800 0.009 0.000 1.097 41 D HN -0.109 nan 8.370 nan 0.000 0.531 42 P HA -0.198 nan 4.420 nan 0.000 0.215 42 P C 1.362 178.726 177.300 0.106 0.000 1.157 42 P CA 1.460 64.597 63.100 0.060 0.000 0.874 42 P CB 0.161 31.877 31.700 0.026 0.000 0.790 43 Q N -0.996 118.846 119.800 0.070 0.000 2.378 43 Q HA -0.010 4.328 4.340 -0.003 0.000 0.205 43 Q C 1.951 177.995 176.000 0.073 0.000 0.954 43 Q CA 1.037 56.879 55.803 0.064 0.000 0.901 43 Q CB -0.784 27.979 28.738 0.042 0.000 0.981 43 Q HN 0.316 nan 8.270 nan 0.000 0.483 44 L N -0.695 120.581 121.223 0.089 0.000 2.298 44 L HA 0.070 4.408 4.340 -0.003 0.000 0.209 44 L C 2.143 179.087 176.870 0.123 0.000 1.084 44 L CA 0.079 54.967 54.840 0.079 0.000 0.816 44 L CB -0.245 41.852 42.059 0.063 0.000 0.967 44 L HN 0.054 nan 8.230 nan 0.000 0.460 45 F N 1.348 121.290 119.950 -0.013 0.000 2.154 45 F HA -0.245 4.280 4.527 -0.003 0.000 0.301 45 F C 2.105 177.905 175.800 -0.000 0.000 1.087 45 F CA 1.662 59.655 58.000 -0.013 0.000 1.274 45 F CB -0.134 38.859 39.000 -0.013 0.000 1.009 45 F HN 0.011 nan 8.300 nan 0.000 0.485 46 M N -0.941 118.646 119.600 -0.022 0.000 2.428 46 M HA 0.099 4.577 4.480 -0.003 0.000 0.239 46 M C 0.936 177.216 176.300 -0.033 0.000 1.121 46 M CA 0.934 56.163 55.300 -0.117 0.000 1.019 46 M CB 0.032 32.613 32.600 -0.031 0.000 1.485 46 M HN 0.218 nan 8.290 nan 0.000 0.484 47 T N -3.696 110.867 114.554 0.015 0.000 3.209 47 T HA 0.243 4.591 4.350 -0.003 0.000 0.295 47 T C 0.179 174.889 174.700 0.017 0.000 0.977 47 T CA -0.308 61.848 62.100 0.094 0.000 0.922 47 T CB 0.241 69.151 68.868 0.070 0.000 1.152 47 T HN 0.009 nan 8.240 nan 0.000 0.527 48 T N 1.375 115.893 114.554 -0.060 0.000 2.916 48 T HA 0.677 5.026 4.350 -0.003 0.000 0.298 48 T C -1.152 173.435 174.700 -0.189 0.000 1.031 48 T CA -0.573 61.405 62.100 -0.204 0.000 0.993 48 T CB 2.329 71.118 68.868 -0.132 0.000 1.045 48 T HN 0.077 nan 8.240 nan 0.000 0.454 49 V N 3.850 123.566 119.914 -0.329 0.000 2.604 49 V HA 0.563 4.681 4.120 -0.003 0.000 0.305 49 V C -0.871 175.056 176.094 -0.278 0.000 1.043 49 V CA -0.924 61.191 62.300 -0.309 0.000 0.888 49 V CB 1.847 33.339 31.823 -0.552 0.000 0.995 49 V HN 0.727 nan 8.190 nan 0.000 0.429 50 I N 3.384 123.864 120.570 -0.150 0.000 2.378 50 I HA 0.571 4.739 4.170 -0.003 0.000 0.291 50 I C 0.025 176.187 176.117 0.075 0.000 0.992 50 I CA -0.153 61.096 61.300 -0.084 0.000 1.154 50 I CB 1.688 39.654 38.000 -0.057 0.000 1.315 50 I HN 0.556 nan 8.210 nan 0.000 0.448 51 T N 7.513 122.085 114.554 0.030 0.000 2.881 51 T HA 0.469 4.817 4.350 -0.003 0.000 0.290 51 T C -2.674 172.068 174.700 0.069 0.000 1.000 51 T CA -1.253 60.900 62.100 0.088 0.000 0.978 51 T CB 2.572 71.426 68.868 -0.024 0.000 0.997 51 T HN 0.355 nan 8.240 nan 0.000 0.443 52 P HA 0.430 nan 4.420 nan 0.000 0.288 52 P C -0.618 176.599 177.300 -0.138 0.000 1.267 52 P CA -0.325 62.508 63.100 -0.445 0.000 0.815 52 P CB 1.165 32.231 31.700 -1.056 0.000 0.989 53 T N -1.006 113.497 114.554 -0.085 0.000 2.838 53 T HA 0.718 5.067 4.350 -0.003 0.000 0.292 53 T C 0.336 175.008 174.700 -0.047 0.000 1.113 53 T CA -0.789 61.297 62.100 -0.024 0.000 1.008 53 T CB 1.217 70.094 68.868 0.015 0.000 1.259 53 T HN 0.382 nan 8.240 nan 0.000 0.520 54 G N -1.008 107.772 108.800 -0.034 0.000 2.563 54 G HA2 0.425 4.383 3.960 -0.003 0.000 0.283 54 G HA3 0.425 4.383 3.960 -0.003 0.000 0.283 54 G C 0.326 175.217 174.900 -0.015 0.000 1.309 54 G CA -0.542 44.540 45.100 -0.030 0.000 1.022 54 G HN 1.155 nan 8.290 nan 0.000 0.501 55 C N -0.083 119.212 119.300 -0.008 0.000 2.502 55 C HA 0.176 4.634 4.460 -0.003 0.000 0.404 55 C C 1.517 176.533 174.990 0.043 0.000 1.409 55 C CA 0.235 59.264 59.018 0.019 0.000 1.648 55 C CB -1.117 26.629 27.740 0.010 0.000 2.571 55 C HN 0.596 nan 8.230 nan 0.000 0.601 56 M N 4.177 123.832 119.600 0.091 0.000 2.576 56 M HA 0.190 4.669 4.480 -0.003 0.000 0.322 56 M C 0.609 177.042 176.300 0.222 0.000 1.184 56 M CA 0.179 55.580 55.300 0.168 0.000 0.967 56 M CB -0.535 32.176 32.600 0.185 0.000 1.372 56 M HN 0.916 nan 8.290 nan 0.000 0.509 57 N N 0.711 119.490 118.700 0.132 0.000 2.754 57 N HA -0.174 4.564 4.740 -0.003 0.000 0.248 57 N C -0.147 175.412 175.510 0.082 0.000 1.093 57 N CA 0.492 53.597 53.050 0.093 0.000 0.699 57 N CB -1.016 37.509 38.487 0.063 0.000 1.016 57 N HN 0.517 nan 8.380 nan 0.000 0.552 58 A N -1.076 121.814 122.820 0.117 0.000 2.897 58 A HA 0.424 4.742 4.320 -0.003 0.000 0.230 58 A C 1.376 179.022 177.584 0.103 0.000 0.896 58 A CA -0.320 51.774 52.037 0.095 0.000 1.114 58 A CB -0.356 18.724 19.000 0.134 0.000 1.230 58 A HN 0.468 nan 8.150 nan 0.000 0.481 59 C N -0.544 118.812 119.300 0.094 0.000 2.401 59 C HA -0.186 4.272 4.460 -0.003 0.000 0.276 59 C C 2.610 177.650 174.990 0.084 0.000 1.233 59 C CA 1.098 60.174 59.018 0.096 0.000 1.753 59 C CB -0.870 26.938 27.740 0.113 0.000 2.029 59 C HN 0.677 nan 8.230 nan 0.000 0.478 60 M N -0.295 119.346 119.600 0.068 0.000 2.446 60 M HA -0.003 4.475 4.480 -0.003 0.000 0.263 60 M C 1.577 177.913 176.300 0.059 0.000 1.066 60 M CA 1.277 56.610 55.300 0.055 0.000 1.087 60 M CB -0.783 31.839 32.600 0.037 0.000 1.406 60 M HN 0.335 nan 8.290 nan 0.000 0.459 61 M N -0.363 119.280 119.600 0.072 0.000 2.493 61 M HA 0.223 4.701 4.480 -0.003 0.000 0.244 61 M C 0.823 177.186 176.300 0.105 0.000 1.182 61 M CA -0.055 55.295 55.300 0.085 0.000 0.981 61 M CB -0.976 31.680 32.600 0.093 0.000 1.551 61 M HN 0.016 nan 8.290 nan 0.000 0.476 62 G N 1.729 110.587 108.800 0.097 0.000 2.572 62 G HA2 0.370 4.328 3.960 -0.003 0.000 0.261 62 G HA3 0.370 4.328 3.960 -0.003 0.000 0.261 62 G C -2.757 172.197 174.900 0.090 0.000 1.197 62 G CA -0.800 44.361 45.100 0.101 0.000 0.870 62 G HN 0.127 nan 8.290 nan 0.000 0.548 63 P HA 0.211 nan 4.420 nan 0.000 0.271 63 P C -0.364 177.018 177.300 0.136 0.000 1.216 63 P CA -0.282 62.882 63.100 0.108 0.000 0.771 63 P CB 1.230 32.995 31.700 0.109 0.000 0.864 64 V N 4.921 124.919 119.914 0.139 0.000 2.439 64 V HA 0.341 4.459 4.120 -0.003 0.000 0.282 64 V C 0.217 176.384 176.094 0.122 0.000 1.039 64 V CA -0.330 62.070 62.300 0.168 0.000 0.913 64 V CB 1.742 33.679 31.823 0.190 0.000 0.983 64 V HN 0.229 nan 8.190 nan 0.000 0.460 65 V N 5.344 125.341 119.914 0.138 0.000 2.638 65 V HA 0.563 4.681 4.120 -0.003 0.000 0.306 65 V C -0.504 175.565 176.094 -0.042 0.000 1.052 65 V CA -0.558 61.779 62.300 0.062 0.000 0.885 65 V CB 2.242 34.154 31.823 0.149 0.000 0.999 65 V HN 0.598 nan 8.190 nan 0.000 0.424 66 V N 4.827 124.584 119.914 -0.261 0.000 2.604 66 V HA 0.592 4.710 4.120 -0.003 0.000 0.305 66 V C -0.485 175.360 176.094 -0.415 0.000 1.043 66 V CA -0.698 61.233 62.300 -0.615 0.000 0.888 66 V CB 2.207 33.312 31.823 -1.196 0.000 0.995 66 V HN 0.585 nan 8.190 nan 0.000 0.429 67 V N 4.882 124.521 119.914 -0.459 0.000 2.409 67 V HA 0.515 4.633 4.120 -0.003 0.000 0.291 67 V C -1.009 174.864 176.094 -0.368 0.000 1.020 67 V CA -0.596 61.528 62.300 -0.293 0.000 0.848 67 V CB 1.374 33.089 31.823 -0.180 0.000 0.990 67 V HN 0.760 nan 8.190 nan 0.000 0.430 68 Y N 5.559 125.860 120.300 0.001 0.000 2.549 68 Y HA 0.440 4.988 4.550 -0.003 0.000 0.339 68 Y C -1.393 174.527 175.900 0.033 0.000 1.053 68 Y CA -2.144 55.987 58.100 0.052 0.000 1.105 68 Y CB 2.726 41.264 38.460 0.130 0.000 1.258 68 Y HN 0.398 nan 8.280 nan 0.000 0.478 69 P HA -0.044 nan 4.420 nan 0.000 0.245 69 P C -0.106 177.387 177.300 0.321 0.000 1.212 69 P CA 0.919 64.243 63.100 0.373 0.000 0.774 69 P CB 0.300 32.151 31.700 0.252 0.000 0.999 70 D N 1.158 121.671 120.400 0.188 0.000 2.190 70 D HA -0.085 4.553 4.640 -0.003 0.000 0.200 70 D C 1.729 178.092 176.300 0.105 0.000 0.992 70 D CA 1.791 55.869 54.000 0.131 0.000 0.854 70 D CB -1.095 39.785 40.800 0.133 0.000 0.936 70 D HN 0.275 nan 8.370 nan 0.000 0.462 71 G N -0.522 108.270 108.800 -0.012 0.000 2.160 71 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.244 71 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.244 71 G C 0.066 174.951 174.900 -0.024 0.000 1.022 71 G CA 0.184 45.250 45.100 -0.057 0.000 0.741 71 G HN 0.357 nan 8.290 nan 0.000 0.508 72 V N 0.225 120.044 119.914 -0.158 0.000 2.432 72 V HA 0.575 4.693 4.120 -0.003 0.000 0.271 72 V C 0.190 176.133 176.094 -0.252 0.000 1.046 72 V CA -0.342 61.868 62.300 -0.151 0.000 0.945 72 V CB 0.592 32.302 31.823 -0.188 0.000 0.992 72 V HN 0.302 nan 8.190 nan 0.000 0.471 73 W N 4.580 125.684 121.300 -0.328 0.000 2.478 73 W HA 0.631 5.290 4.660 -0.002 0.000 0.318 73 W C -0.478 175.905 176.519 -0.227 0.000 1.062 73 W CA -0.716 56.498 57.345 -0.218 0.000 1.210 73 W CB 0.858 30.248 29.460 -0.116 0.000 1.325 73 W HN 0.445 nan 8.180 nan 0.000 0.496 74 Y N 1.348 121.763 120.300 0.191 0.000 2.429 74 Y HA 0.740 5.288 4.550 -0.003 0.000 0.342 74 Y C 0.808 176.802 175.900 0.157 0.000 1.004 74 Y CA -1.086 57.105 58.100 0.152 0.000 1.075 74 Y CB 2.177 40.714 38.460 0.127 0.000 1.214 74 Y HN 0.486 nan 8.280 nan 0.000 0.455 75 G N 0.198 109.189 108.800 0.318 0.000 2.533 75 G HA2 0.453 4.411 3.960 -0.003 0.000 0.304 75 G HA3 0.453 4.411 3.960 -0.003 0.000 0.304 75 G C -1.109 173.890 174.900 0.164 0.000 1.263 75 G CA -0.949 44.279 45.100 0.214 0.000 0.964 75 G HN 0.756 nan 8.290 nan 0.000 0.479 76 Q N -1.766 118.109 119.800 0.125 0.000 2.475 76 Q HA -0.172 4.167 4.340 -0.003 0.000 0.280 76 Q C 0.023 176.069 176.000 0.077 0.000 1.234 76 Q CA 0.199 56.056 55.803 0.090 0.000 0.873 76 Q CB -1.841 26.942 28.738 0.075 0.000 1.256 76 Q HN 0.331 nan 8.270 nan 0.000 0.475 77 V N 1.196 121.163 119.914 0.088 0.000 2.508 77 V HA 0.108 4.226 4.120 -0.003 0.000 0.281 77 V C 0.734 176.851 176.094 0.038 0.000 1.041 77 V CA 0.361 62.693 62.300 0.053 0.000 1.016 77 V CB 1.086 32.957 31.823 0.079 0.000 0.984 77 V HN 0.148 nan 8.190 nan 0.000 0.478 78 K N 5.778 126.180 120.400 0.004 0.000 2.095 78 K HA 0.382 4.700 4.320 -0.003 0.000 0.252 78 K C -1.804 174.773 176.600 -0.038 0.000 0.977 78 K CA -1.708 54.575 56.287 -0.005 0.000 0.900 78 K CB 1.076 33.569 32.500 -0.012 0.000 1.060 78 K HN 0.226 nan 8.250 nan 0.000 0.449 79 P HA -0.182 nan 4.420 nan 0.000 0.217 79 P C 0.144 177.374 177.300 -0.117 0.000 1.148 79 P CA 1.320 64.372 63.100 -0.079 0.000 0.828 79 P CB 0.259 31.930 31.700 -0.048 0.000 0.783 80 E N -0.790 119.360 120.200 -0.083 0.000 2.338 80 E HA -0.130 4.218 4.350 -0.003 0.000 0.197 80 E C 1.314 177.852 176.600 -0.104 0.000 1.007 80 E CA 0.906 57.256 56.400 -0.084 0.000 0.849 80 E CB -0.834 28.834 29.700 -0.054 0.000 0.774 80 E HN 0.353 nan 8.360 nan 0.000 0.506 81 D N -0.526 119.805 120.400 -0.116 0.000 2.348 81 D HA 0.002 4.641 4.640 -0.003 0.000 0.211 81 D C 1.613 177.788 176.300 -0.209 0.000 0.998 81 D CA 0.189 54.111 54.000 -0.130 0.000 0.873 81 D CB 0.367 41.103 40.800 -0.107 0.000 0.925 81 D HN 0.052 nan 8.370 nan 0.000 0.524 82 V N 1.601 121.330 119.914 -0.308 0.000 2.407 82 V HA -0.220 3.899 4.120 -0.003 0.000 0.248 82 V C 1.936 177.785 176.094 -0.409 0.000 1.055 82 V CA 1.604 63.562 62.300 -0.569 0.000 1.049 82 V CB -0.271 31.065 31.823 -0.811 0.000 0.662 82 V HN 0.072 nan 8.190 nan 0.000 0.455 83 D N -0.362 119.883 120.400 -0.257 0.000 2.117 83 D HA -0.196 4.442 4.640 -0.003 0.000 0.197 83 D C 2.181 178.412 176.300 -0.115 0.000 0.987 83 D CA 1.517 55.416 54.000 -0.168 0.000 0.829 83 D CB -0.101 40.629 40.800 -0.118 0.000 0.961 83 D HN 0.605 nan 8.370 nan 0.000 0.460 84 E N 0.242 120.379 120.200 -0.105 0.000 2.072 84 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 84 E C 2.316 178.899 176.600 -0.028 0.000 0.985 84 E CA 0.451 56.818 56.400 -0.056 0.000 0.801 84 E CB -0.022 29.649 29.700 -0.048 0.000 0.750 84 E HN 0.223 nan 8.360 nan 0.000 0.452 85 I N 0.454 120.983 120.570 -0.068 0.000 2.226 85 I HA -0.262 3.907 4.170 -0.003 0.000 0.245 85 I C 2.374 178.540 176.117 0.082 0.000 1.100 85 I CA 0.672 61.979 61.300 0.011 0.000 1.374 85 I CB -0.152 37.819 38.000 -0.049 0.000 1.057 85 I HN 0.068 nan 8.210 nan 0.000 0.413 86 V N 0.547 120.471 119.914 0.017 0.000 2.295 86 V HA -0.243 3.875 4.120 -0.003 0.000 0.246 86 V C 2.532 178.648 176.094 0.035 0.000 1.049 86 V CA 1.774 64.097 62.300 0.038 0.000 1.024 86 V CB -0.566 31.242 31.823 -0.025 0.000 0.648 86 V HN 0.389 nan 8.190 nan 0.000 0.447 87 E N 0.021 120.230 120.200 0.015 0.000 2.028 87 E HA -0.148 4.201 4.350 -0.003 0.000 0.191 87 E C 2.313 178.945 176.600 0.054 0.000 0.988 87 E CA 1.026 57.440 56.400 0.024 0.000 0.799 87 E CB -0.283 29.420 29.700 0.005 0.000 0.755 87 E HN 0.418 nan 8.360 nan 0.000 0.447 88 K N -0.275 120.168 120.400 0.072 0.000 2.116 88 K HA -0.053 4.266 4.320 -0.003 0.000 0.203 88 K C 2.156 178.854 176.600 0.162 0.000 1.052 88 K CA 1.029 57.372 56.287 0.093 0.000 0.952 88 K CB -0.367 32.182 32.500 0.082 0.000 0.729 88 K HN 0.401 nan 8.250 nan 0.000 0.446 89 H N -0.283 118.831 119.070 0.073 0.000 2.379 89 H HA 0.198 4.752 4.556 -0.004 0.000 0.308 89 H C 2.062 177.433 175.328 0.072 0.000 1.047 89 H CA 0.281 56.386 56.048 0.096 0.000 1.371 89 H CB 0.395 30.264 29.762 0.177 0.000 1.449 89 H HN -0.101 nan 8.280 nan 0.000 0.564 90 L N 0.683 121.942 121.223 0.060 0.000 2.046 90 L HA -0.139 4.200 4.340 -0.003 0.000 0.208 90 L C 2.252 179.132 176.870 0.017 0.000 1.077 90 L CA 1.402 56.212 54.840 -0.051 0.000 0.747 90 L CB -0.202 41.831 42.059 -0.043 0.000 0.896 90 L HN 0.296 nan 8.230 nan 0.000 0.432 91 K N -0.497 119.932 120.400 0.049 0.000 2.141 91 K HA 0.069 4.387 4.320 -0.003 0.000 0.202 91 K C 2.047 178.685 176.600 0.063 0.000 1.045 91 K CA 0.825 57.139 56.287 0.046 0.000 0.971 91 K CB -0.193 32.328 32.500 0.036 0.000 0.795 91 K HN 0.243 nan 8.250 nan 0.000 0.459 92 G N 0.156 109.004 108.800 0.080 0.000 2.572 92 G HA2 0.015 3.973 3.960 -0.003 0.000 0.216 92 G HA3 0.015 3.973 3.960 -0.003 0.000 0.216 92 G C 0.955 175.908 174.900 0.089 0.000 1.133 92 G CA 0.659 45.805 45.100 0.077 0.000 0.791 92 G HN 0.431 nan 8.290 nan 0.000 0.538 93 G N -0.475 108.409 108.800 0.140 0.000 2.162 93 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.260 93 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.260 93 G C 0.018 174.969 174.900 0.084 0.000 0.976 93 G CA 0.359 45.545 45.100 0.144 0.000 0.655 93 G HN 0.543 nan 8.290 nan 0.000 0.533 94 E N 0.896 121.132 120.200 0.059 0.000 2.141 94 E HA 0.345 4.693 4.350 -0.003 0.000 0.259 94 E C -2.678 173.850 176.600 -0.119 0.000 0.883 94 E CA -2.022 54.358 56.400 -0.034 0.000 0.744 94 E CB 1.987 31.692 29.700 0.008 0.000 1.150 94 E HN 0.124 nan 8.360 nan 0.000 0.420 95 P HA -0.074 nan 4.420 nan 0.000 0.267 95 P C -0.405 176.905 177.300 0.017 0.000 1.200 95 P CA -0.066 62.810 63.100 -0.374 0.000 0.772 95 P CB 0.576 32.025 31.700 -0.419 0.000 0.855 96 V N 3.828 123.904 119.914 0.270 0.000 2.341 96 V HA -0.026 4.092 4.120 -0.003 0.000 0.248 96 V C 1.806 178.037 176.094 0.229 0.000 1.107 96 V CA 0.519 62.952 62.300 0.221 0.000 1.069 96 V CB -0.538 31.388 31.823 0.171 0.000 1.177 96 V HN 0.707 nan 8.190 nan 0.000 0.492 97 E N 4.951 125.217 120.200 0.109 0.000 2.114 97 E HA -0.301 4.047 4.350 -0.003 0.000 0.199 97 E C 2.225 178.882 176.600 0.094 0.000 1.008 97 E CA 1.979 58.425 56.400 0.076 0.000 0.810 97 E CB 0.001 29.723 29.700 0.036 0.000 0.739 97 E HN 0.681 nan 8.360 nan 0.000 0.456 98 R N 0.127 120.681 120.500 0.090 0.000 2.170 98 R HA -0.156 4.183 4.340 -0.003 0.000 0.242 98 R C 1.804 178.171 176.300 0.112 0.000 1.145 98 R CA 1.551 57.699 56.100 0.080 0.000 0.984 98 R CB -0.098 30.238 30.300 0.059 0.000 0.869 98 R HN 0.300 nan 8.270 nan 0.000 0.455 99 L N 0.426 121.762 121.223 0.188 0.000 2.766 99 L HA 0.244 4.583 4.340 -0.003 0.000 0.242 99 L C -0.163 176.923 176.870 0.360 0.000 1.136 99 L CA -0.514 54.479 54.840 0.254 0.000 0.933 99 L CB 1.311 43.511 42.059 0.236 0.000 1.241 99 L HN -0.106 nan 8.230 nan 0.000 0.522 100 V N 2.158 122.219 119.914 0.245 0.000 2.637 100 V HA -0.013 4.106 4.120 -0.003 0.000 0.296 100 V C 1.302 177.437 176.094 0.068 0.000 1.046 100 V CA 0.402 62.744 62.300 0.069 0.000 1.066 100 V CB 1.392 33.189 31.823 -0.044 0.000 0.968 100 V HN 0.280 nan 8.190 nan 0.000 0.483 101 I N 1.102 121.712 120.570 0.066 0.000 4.139 101 I HA 0.456 4.624 4.170 -0.003 0.000 0.320 101 I C 0.668 176.777 176.117 -0.015 0.000 1.290 101 I CA 0.282 61.609 61.300 0.046 0.000 1.253 101 I CB 0.872 38.919 38.000 0.078 0.000 1.122 101 I HN 0.553 nan 8.210 nan 0.000 0.421 102 S N 0.278 115.974 115.700 -0.007 0.000 2.552 102 S HA 0.550 5.018 4.470 -0.003 0.000 0.272 102 S C -1.287 173.315 174.600 0.004 0.000 1.150 102 S CA -0.728 57.435 58.200 -0.063 0.000 0.849 102 S CB 1.924 64.973 63.200 -0.252 0.000 1.113 102 S HN 0.281 nan 8.310 nan 0.000 0.458 103 K N 0.000 120.394 120.400 -0.010 0.000 2.780 103 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 103 K CA 0.000 56.304 56.287 0.028 0.000 0.838 103 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543