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 1m2d_1_B DATA FIRST_RESID 3 DATA SEQUENCE FKHVFVCVQD RPPGHPQGSC AQRGSREVFQ AFMEKIQTDP QLFMTTVITP DATA SEQUENCE TGCMNASMMG 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 0.000 175.809 175.800 0.015 0.000 0.967 3 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 3 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 4 K N 4.395 124.235 120.400 -0.933 0.000 2.422 4 K HA 0.359 4.679 4.320 -0.001 0.000 0.251 4 K C -1.882 174.134 176.600 -0.973 0.000 0.933 4 K CA -0.975 54.865 56.287 -0.745 0.000 0.798 4 K CB 2.655 34.936 32.500 -0.364 0.000 1.238 4 K HN 0.829 nan 8.250 nan 0.000 0.428 5 H N 1.339 119.999 119.070 -0.683 0.000 2.800 5 H HA 0.337 4.893 4.556 -0.000 0.000 0.322 5 H C -1.280 173.799 175.328 -0.415 0.000 0.979 5 H CA -0.880 54.860 56.048 -0.512 0.000 1.277 5 H CB 1.102 30.752 29.762 -0.187 0.000 1.484 5 H HN 0.164 nan 8.280 nan 0.000 0.512 6 V N 6.560 126.295 119.914 -0.298 0.000 2.394 6 V HA 0.239 4.358 4.120 -0.001 0.000 0.282 6 V C -0.578 175.228 176.094 -0.480 0.000 1.031 6 V CA -0.425 61.642 62.300 -0.389 0.000 0.881 6 V CB 0.770 32.254 31.823 -0.566 0.000 0.982 6 V HN 0.583 nan 8.190 nan 0.000 0.451 7 F N 3.573 123.401 119.950 -0.203 0.000 2.426 7 F HA 0.615 5.143 4.527 0.001 0.000 0.348 7 F C 0.011 175.716 175.800 -0.160 0.000 1.124 7 F CA -0.770 57.134 58.000 -0.159 0.000 1.008 7 F CB 1.950 40.832 39.000 -0.197 0.000 1.139 7 F HN 0.178 nan 8.300 nan 0.000 0.452 8 V N 3.087 123.045 119.914 0.074 0.000 2.378 8 V HA 0.186 4.306 4.120 -0.001 0.000 0.288 8 V C -0.215 175.902 176.094 0.039 0.000 1.016 8 V CA -1.102 61.243 62.300 0.075 0.000 0.840 8 V CB 1.547 33.490 31.823 0.199 0.000 0.994 8 V HN 0.946 nan 8.190 nan 0.000 0.431 9 C N 6.416 125.740 119.300 0.039 0.000 2.648 9 C HA 0.380 4.839 4.460 -0.001 0.000 0.415 9 C C 1.416 176.408 174.990 0.003 0.000 1.366 9 C CA 0.372 59.400 59.018 0.016 0.000 1.756 9 C CB -0.350 27.413 27.740 0.039 0.000 2.549 9 C HN 0.934 nan 8.230 nan 0.000 0.597 10 V N 3.576 123.460 119.914 -0.050 0.000 3.176 10 V HA 0.269 4.388 4.120 -0.001 0.000 0.332 10 V C 0.406 176.474 176.094 -0.044 0.000 1.414 10 V CA -0.059 62.205 62.300 -0.060 0.000 1.133 10 V CB -0.899 30.827 31.823 -0.162 0.000 1.088 10 V HN 0.904 nan 8.190 nan 0.000 0.473 11 Q N 1.911 121.693 119.800 -0.031 0.000 2.315 11 Q HA 0.193 4.532 4.340 -0.001 0.000 0.289 11 Q C -0.387 175.598 176.000 -0.025 0.000 1.044 11 Q CA 0.941 56.724 55.803 -0.033 0.000 0.920 11 Q CB 0.615 29.335 28.738 -0.030 0.000 1.214 11 Q HN 0.693 nan 8.270 nan 0.000 0.392 12 D N 2.115 122.495 120.400 -0.034 0.000 2.299 12 D HA 0.524 5.164 4.640 -0.001 0.000 0.243 12 D C -0.927 175.339 176.300 -0.057 0.000 0.982 12 D CA -0.463 53.520 54.000 -0.028 0.000 0.924 12 D CB 0.859 41.649 40.800 -0.016 0.000 1.238 12 D HN 0.449 nan 8.370 nan 0.000 0.484 13 R N 1.651 122.120 120.500 -0.051 0.000 2.740 13 R HA 0.479 4.819 4.340 -0.001 0.000 0.273 13 R C -2.404 173.885 176.300 -0.018 0.000 0.998 13 R CA -1.636 54.413 56.100 -0.085 0.000 0.900 13 R CB 0.806 31.008 30.300 -0.164 0.000 1.223 13 R HN 0.346 nan 8.270 nan 0.000 0.466 14 P HA 0.116 nan 4.420 nan 0.000 0.269 14 P C -1.767 175.566 177.300 0.056 0.000 1.217 14 P CA -0.892 62.224 63.100 0.026 0.000 0.783 14 P CB 0.210 31.929 31.700 0.031 0.000 0.898 15 P HA -0.103 nan 4.420 nan 0.000 0.219 15 P C 1.323 178.660 177.300 0.061 0.000 1.146 15 P CA 1.571 64.701 63.100 0.050 0.000 0.808 15 P CB -0.271 31.449 31.700 0.034 0.000 0.779 16 G N -1.980 106.858 108.800 0.064 0.000 2.920 16 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.208 16 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.208 16 G C 0.177 175.117 174.900 0.067 0.000 1.159 16 G CA -0.028 45.104 45.100 0.052 0.000 0.784 16 G HN 0.332 nan 8.290 nan 0.000 0.535 17 H N 1.384 120.460 119.070 0.010 0.000 2.975 17 H HA 0.233 4.788 4.556 -0.001 0.000 0.303 17 H C -1.091 174.244 175.328 0.011 0.000 1.023 17 H CA -1.343 54.711 56.048 0.010 0.000 1.473 17 H CB 1.492 31.261 29.762 0.012 0.000 1.498 17 H HN -0.052 nan 8.280 nan 0.000 0.549 18 P HA -0.172 nan 4.420 nan 0.000 0.215 18 P C 0.799 178.031 177.300 -0.112 0.000 1.153 18 P CA 1.293 64.285 63.100 -0.180 0.000 0.853 18 P CB 0.328 31.911 31.700 -0.195 0.000 0.788 19 Q N -1.088 118.623 119.800 -0.148 0.000 2.472 19 Q HA 0.236 4.576 4.340 -0.001 0.000 0.208 19 Q C 1.289 177.369 176.000 0.133 0.000 0.958 19 Q CA 0.730 56.549 55.803 0.026 0.000 0.932 19 Q CB -0.688 28.092 28.738 0.071 0.000 1.007 19 Q HN 0.222 nan 8.270 nan 0.000 0.508 20 G N 0.541 109.454 108.800 0.187 0.000 2.575 20 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.267 20 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.267 20 G C -0.163 174.834 174.900 0.161 0.000 1.264 20 G CA 0.023 45.218 45.100 0.160 0.000 0.935 20 G HN 0.834 nan 8.290 nan 0.000 0.568 21 S N -2.977 112.776 115.700 0.089 0.000 2.570 21 S HA 0.531 5.000 4.470 -0.001 0.000 0.270 21 S C 0.764 175.397 174.600 0.054 0.000 1.149 21 S CA 0.339 58.572 58.200 0.055 0.000 0.837 21 S CB 1.308 64.517 63.200 0.015 0.000 1.124 21 S HN 1.514 nan 8.310 nan 0.000 0.465 22 C N 1.078 120.408 119.300 0.049 0.000 2.440 22 C HA 0.148 4.607 4.460 -0.001 0.000 0.278 22 C C 3.125 178.145 174.990 0.049 0.000 1.295 22 C CA 1.250 60.303 59.018 0.057 0.000 1.738 22 C CB -1.842 25.936 27.740 0.062 0.000 1.987 22 C HN 0.992 nan 8.230 nan 0.000 0.492 23 A N 0.105 122.945 122.820 0.034 0.000 1.902 23 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 23 A C 2.226 179.832 177.584 0.035 0.000 1.181 23 A CA 1.826 53.883 52.037 0.033 0.000 0.623 23 A CB -0.794 18.216 19.000 0.017 0.000 0.818 23 A HN 0.733 nan 8.150 nan 0.000 0.443 24 Q N -0.371 119.450 119.800 0.034 0.000 2.291 24 Q HA -0.094 4.245 4.340 -0.001 0.000 0.205 24 Q C 1.426 177.449 176.000 0.038 0.000 0.970 24 Q CA 1.031 56.855 55.803 0.035 0.000 0.876 24 Q CB -0.044 28.716 28.738 0.036 0.000 0.935 24 Q HN 0.657 nan 8.270 nan 0.000 0.455 25 R N -1.102 119.424 120.500 0.044 0.000 2.388 25 R HA 0.140 4.479 4.340 -0.001 0.000 0.247 25 R C 0.605 176.934 176.300 0.047 0.000 0.931 25 R CA 0.499 56.627 56.100 0.046 0.000 1.082 25 R CB 0.661 30.993 30.300 0.054 0.000 1.135 25 R HN 0.416 nan 8.270 nan 0.000 0.525 26 G N 0.716 109.544 108.800 0.047 0.000 2.144 26 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.218 26 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.218 26 G C 0.845 175.786 174.900 0.067 0.000 0.988 26 G CA 0.468 45.597 45.100 0.049 0.000 0.659 26 G HN 0.411 nan 8.290 nan 0.000 0.522 27 S N -0.270 115.476 115.700 0.077 0.000 2.481 27 S HA 0.048 4.517 4.470 -0.001 0.000 0.231 27 S C 2.071 176.755 174.600 0.140 0.000 0.996 27 S CA 1.190 59.455 58.200 0.107 0.000 0.942 27 S CB -0.185 63.073 63.200 0.097 0.000 0.768 27 S HN 0.615 nan 8.310 nan 0.000 0.520 28 R N 1.000 121.569 120.500 0.115 0.000 2.115 28 R HA 0.023 4.362 4.340 -0.001 0.000 0.230 28 R C 2.118 178.527 176.300 0.182 0.000 1.111 28 R CA 1.550 57.744 56.100 0.157 0.000 0.976 28 R CB -0.253 30.109 30.300 0.104 0.000 0.870 28 R HN 0.456 nan 8.270 nan 0.000 0.445 29 E N 0.100 120.368 120.200 0.113 0.000 2.152 29 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 29 E C 1.948 178.590 176.600 0.071 0.000 0.983 29 E CA 0.730 57.174 56.400 0.073 0.000 0.818 29 E CB -0.024 29.699 29.700 0.038 0.000 0.758 29 E HN 0.030 nan 8.360 nan 0.000 0.467 30 V N 0.804 120.784 119.914 0.111 0.000 2.295 30 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 30 V C 1.963 178.213 176.094 0.259 0.000 1.049 30 V CA 1.851 64.232 62.300 0.135 0.000 1.024 30 V CB -0.534 31.398 31.823 0.182 0.000 0.648 30 V HN 0.261 nan 8.190 nan 0.000 0.447 31 F N 1.189 121.237 119.950 0.164 0.000 2.065 31 F HA -0.280 4.248 4.527 0.002 0.000 0.298 31 F C 2.517 178.400 175.800 0.139 0.000 1.112 31 F CA 2.223 60.325 58.000 0.170 0.000 1.212 31 F CB -0.509 38.546 39.000 0.093 0.000 0.975 31 F HN 0.178 nan 8.300 nan 0.000 0.476 32 Q N 0.137 119.909 119.800 -0.047 0.000 2.084 32 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 32 Q C 2.475 178.379 176.000 -0.161 0.000 0.978 32 Q CA 1.679 57.385 55.803 -0.162 0.000 0.844 32 Q CB -0.575 28.154 28.738 -0.015 0.000 0.898 32 Q HN 0.558 nan 8.270 nan 0.000 0.426 33 A N 0.352 123.106 122.820 -0.110 0.000 1.877 33 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 33 A C 1.822 179.287 177.584 -0.198 0.000 1.186 33 A CA 1.155 53.091 52.037 -0.168 0.000 0.620 33 A CB -0.854 18.021 19.000 -0.208 0.000 0.822 33 A HN 0.336 nan 8.150 nan 0.000 0.443 34 F N -0.549 119.301 119.950 -0.166 0.000 2.095 34 F HA -0.249 4.277 4.527 -0.002 0.000 0.298 34 F C 2.703 178.372 175.800 -0.218 0.000 1.104 34 F CA 1.556 59.453 58.000 -0.172 0.000 1.232 34 F CB -0.274 38.637 39.000 -0.147 0.000 0.987 34 F HN 0.107 nan 8.300 nan 0.000 0.475 35 M N -0.117 119.383 119.600 -0.167 0.000 2.117 35 M HA -0.234 4.246 4.480 -0.001 0.000 0.262 35 M C 2.246 178.467 176.300 -0.132 0.000 1.065 35 M CA 1.620 56.788 55.300 -0.221 0.000 1.114 35 M CB -1.294 31.057 32.600 -0.415 0.000 1.361 35 M HN 0.279 nan 8.290 nan 0.000 0.408 36 E N 0.329 120.447 120.200 -0.136 0.000 2.077 36 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 36 E C 1.943 178.483 176.600 -0.101 0.000 0.989 36 E CA 1.090 57.422 56.400 -0.114 0.000 0.800 36 E CB 0.213 29.847 29.700 -0.110 0.000 0.746 36 E HN 0.272 nan 8.360 nan 0.000 0.452 37 K N 0.353 120.698 120.400 -0.092 0.000 2.002 37 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 37 K C 2.210 178.788 176.600 -0.037 0.000 1.048 37 K CA 0.906 57.148 56.287 -0.074 0.000 0.930 37 K CB -0.439 32.008 32.500 -0.089 0.000 0.714 37 K HN 0.211 nan 8.250 nan 0.000 0.438 38 I N 2.030 122.601 120.570 0.001 0.000 2.286 38 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 38 I C 2.236 178.383 176.117 0.051 0.000 1.115 38 I CA 1.389 62.722 61.300 0.055 0.000 1.392 38 I CB -0.498 37.550 38.000 0.080 0.000 1.065 38 I HN 0.196 nan 8.210 nan 0.000 0.418 39 Q N -0.649 119.113 119.800 -0.063 0.000 2.369 39 Q HA -0.082 4.257 4.340 -0.001 0.000 0.206 39 Q C 1.495 177.253 176.000 -0.405 0.000 0.963 39 Q CA 1.554 57.168 55.803 -0.314 0.000 0.894 39 Q CB -0.129 28.456 28.738 -0.254 0.000 0.965 39 Q HN 0.651 nan 8.270 nan 0.000 0.475 40 T N -3.399 111.029 114.554 -0.208 0.000 3.085 40 T HA 0.098 4.448 4.350 -0.001 0.000 0.264 40 T C -0.023 174.616 174.700 -0.102 0.000 1.019 40 T CA -0.421 61.578 62.100 -0.169 0.000 0.910 40 T CB 0.434 69.227 68.868 -0.125 0.000 1.059 40 T HN -0.121 nan 8.240 nan 0.000 0.542 41 D N 2.364 122.728 120.400 -0.061 0.000 2.441 41 D HA 0.326 4.965 4.640 -0.001 0.000 0.231 41 D C -1.855 174.469 176.300 0.041 0.000 1.073 41 D CA -2.336 51.660 54.000 -0.007 0.000 0.850 41 D CB 2.423 43.227 40.800 0.006 0.000 1.062 41 D HN -0.061 nan 8.370 nan 0.000 0.524 42 P HA -0.140 nan 4.420 nan 0.000 0.221 42 P C 0.954 178.304 177.300 0.084 0.000 1.145 42 P CA 1.029 64.171 63.100 0.071 0.000 0.795 42 P CB 0.227 31.951 31.700 0.040 0.000 0.775 43 Q N -1.439 118.396 119.800 0.059 0.000 2.319 43 Q HA 0.159 4.498 4.340 -0.001 0.000 0.202 43 Q C 1.516 177.549 176.000 0.055 0.000 0.896 43 Q CA 0.365 56.199 55.803 0.052 0.000 0.942 43 Q CB -0.169 28.590 28.738 0.034 0.000 1.083 43 Q HN 0.324 nan 8.270 nan 0.000 0.510 44 L N -1.080 120.189 121.223 0.077 0.000 2.685 44 L HA 0.187 4.526 4.340 -0.001 0.000 0.235 44 L C 1.702 178.642 176.870 0.117 0.000 1.070 44 L CA -0.077 54.805 54.840 0.069 0.000 0.888 44 L CB -0.048 42.044 42.059 0.054 0.000 1.203 44 L HN 0.025 nan 8.230 nan 0.000 0.499 45 F N 1.203 121.143 119.950 -0.017 0.000 2.333 45 F HA -0.115 4.410 4.527 -0.003 0.000 0.300 45 F C 1.967 177.762 175.800 -0.008 0.000 1.083 45 F CA 1.465 59.455 58.000 -0.018 0.000 1.395 45 F CB -0.090 38.899 39.000 -0.017 0.000 1.056 45 F HN -0.001 nan 8.300 nan 0.000 0.529 46 M N -0.736 118.792 119.600 -0.120 0.000 2.428 46 M HA 0.070 4.550 4.480 -0.001 0.000 0.239 46 M C 1.014 177.270 176.300 -0.073 0.000 1.121 46 M CA 0.978 56.166 55.300 -0.187 0.000 1.019 46 M CB 0.106 32.649 32.600 -0.095 0.000 1.485 46 M HN 0.216 nan 8.290 nan 0.000 0.484 47 T N -4.269 110.276 114.554 -0.016 0.000 3.087 47 T HA 0.227 4.577 4.350 -0.001 0.000 0.283 47 T C 0.288 174.994 174.700 0.011 0.000 0.956 47 T CA -0.278 61.859 62.100 0.062 0.000 0.894 47 T CB 0.279 69.178 68.868 0.053 0.000 1.160 47 T HN -0.012 nan 8.240 nan 0.000 0.532 48 T N 1.726 116.241 114.554 -0.064 0.000 2.916 48 T HA 0.678 5.027 4.350 -0.001 0.000 0.298 48 T C -0.975 173.621 174.700 -0.173 0.000 1.031 48 T CA -0.551 61.436 62.100 -0.188 0.000 0.993 48 T CB 2.337 71.133 68.868 -0.120 0.000 1.045 48 T HN 0.082 nan 8.240 nan 0.000 0.454 49 V N 4.080 123.808 119.914 -0.310 0.000 2.555 49 V HA 0.569 4.689 4.120 -0.001 0.000 0.302 49 V C -0.712 175.216 176.094 -0.277 0.000 1.038 49 V CA -0.958 61.156 62.300 -0.310 0.000 0.887 49 V CB 1.774 33.264 31.823 -0.554 0.000 0.991 49 V HN 0.729 nan 8.190 nan 0.000 0.434 50 I N 3.259 123.738 120.570 -0.152 0.000 2.389 50 I HA 0.513 4.682 4.170 -0.001 0.000 0.288 50 I C -0.031 176.126 176.117 0.066 0.000 0.999 50 I CA -0.145 61.097 61.300 -0.097 0.000 1.129 50 I CB 1.559 39.511 38.000 -0.080 0.000 1.288 50 I HN 0.558 nan 8.210 nan 0.000 0.444 51 T N 7.748 122.309 114.554 0.012 0.000 2.841 51 T HA 0.470 4.819 4.350 -0.001 0.000 0.285 51 T C -2.630 172.113 174.700 0.071 0.000 0.991 51 T CA -1.316 60.828 62.100 0.072 0.000 0.966 51 T CB 2.408 71.262 68.868 -0.023 0.000 0.962 51 T HN 0.346 nan 8.240 nan 0.000 0.438 52 P HA 0.395 nan 4.420 nan 0.000 0.284 52 P C -0.542 176.691 177.300 -0.112 0.000 1.253 52 P CA -0.309 62.563 63.100 -0.379 0.000 0.800 52 P CB 1.039 32.203 31.700 -0.893 0.000 0.961 53 T N -1.008 113.502 114.554 -0.072 0.000 2.887 53 T HA 0.714 5.063 4.350 -0.001 0.000 0.292 53 T C 0.357 175.033 174.700 -0.040 0.000 1.087 53 T CA -0.778 61.313 62.100 -0.014 0.000 1.009 53 T CB 1.264 70.150 68.868 0.031 0.000 1.203 53 T HN 0.383 nan 8.240 nan 0.000 0.518 54 G N -0.947 107.836 108.800 -0.027 0.000 2.563 54 G HA2 0.412 4.372 3.960 -0.001 0.000 0.283 54 G HA3 0.412 4.372 3.960 -0.001 0.000 0.283 54 G C 0.279 175.174 174.900 -0.008 0.000 1.309 54 G CA -0.558 44.528 45.100 -0.024 0.000 1.022 54 G HN 1.151 nan 8.290 nan 0.000 0.501 55 C N 0.140 119.439 119.300 -0.002 0.000 2.538 55 C HA 0.204 4.664 4.460 -0.001 0.000 0.408 55 C C 1.557 176.576 174.990 0.049 0.000 1.421 55 C CA 0.091 59.124 59.018 0.024 0.000 1.642 55 C CB -1.274 26.475 27.740 0.015 0.000 2.553 55 C HN 0.587 nan 8.230 nan 0.000 0.604 56 M N 4.426 124.080 119.600 0.091 0.000 2.560 56 M HA 0.178 4.657 4.480 -0.001 0.000 0.297 56 M C 0.674 177.110 176.300 0.226 0.000 1.201 56 M CA 0.229 55.630 55.300 0.167 0.000 0.973 56 M CB -0.603 32.100 32.600 0.171 0.000 1.401 56 M HN 0.911 nan 8.290 nan 0.000 0.497 57 N N 0.316 119.100 118.700 0.140 0.000 2.776 57 N HA -0.174 4.565 4.740 -0.001 0.000 0.249 57 N C -0.036 175.528 175.510 0.090 0.000 1.111 57 N CA 0.486 53.595 53.050 0.099 0.000 0.711 57 N CB -1.110 37.419 38.487 0.070 0.000 1.065 57 N HN 0.530 nan 8.380 nan 0.000 0.556 58 A N -1.031 121.868 122.820 0.131 0.000 2.663 58 A HA 0.499 4.818 4.320 -0.001 0.000 0.273 58 A C 1.247 178.899 177.584 0.113 0.000 0.932 58 A CA -0.149 51.956 52.037 0.113 0.000 1.055 58 A CB 0.325 19.416 19.000 0.151 0.000 1.206 58 A HN 0.182 nan 8.150 nan 0.000 0.485 59 S N 0.330 116.092 115.700 0.103 0.000 2.399 59 S HA -0.151 4.319 4.470 -0.001 0.000 0.231 59 S C 1.874 176.528 174.600 0.089 0.000 1.022 59 S CA 1.277 59.539 58.200 0.102 0.000 0.983 59 S CB -0.274 62.996 63.200 0.117 0.000 0.803 59 S HN 0.587 nan 8.310 nan 0.000 0.480 60 M N 0.421 120.065 119.600 0.073 0.000 2.460 60 M HA 0.162 4.642 4.480 -0.001 0.000 0.263 60 M C 1.011 177.348 176.300 0.062 0.000 1.071 60 M CA 0.942 56.277 55.300 0.058 0.000 1.096 60 M CB -0.838 31.786 32.600 0.039 0.000 1.408 60 M HN 0.276 nan 8.290 nan 0.000 0.463 61 M N -0.313 119.332 119.600 0.076 0.000 2.493 61 M HA 0.208 4.688 4.480 -0.001 0.000 0.244 61 M C 0.910 177.274 176.300 0.105 0.000 1.182 61 M CA -0.064 55.288 55.300 0.087 0.000 0.981 61 M CB -1.075 31.584 32.600 0.098 0.000 1.551 61 M HN 0.026 nan 8.290 nan 0.000 0.476 62 G N 1.701 110.560 108.800 0.098 0.000 2.634 62 G HA2 0.315 4.275 3.960 -0.001 0.000 0.255 62 G HA3 0.315 4.275 3.960 -0.001 0.000 0.255 62 G C -2.676 172.279 174.900 0.091 0.000 1.205 62 G CA -0.797 44.365 45.100 0.102 0.000 0.884 62 G HN 0.142 nan 8.290 nan 0.000 0.549 63 P HA 0.164 nan 4.420 nan 0.000 0.267 63 P C -0.303 177.079 177.300 0.137 0.000 1.205 63 P CA -0.217 62.948 63.100 0.109 0.000 0.765 63 P CB 0.999 32.764 31.700 0.109 0.000 0.828 64 V N 5.229 125.225 119.914 0.137 0.000 2.407 64 V HA 0.303 4.422 4.120 -0.001 0.000 0.278 64 V C 0.287 176.449 176.094 0.113 0.000 1.037 64 V CA -0.269 62.126 62.300 0.158 0.000 0.900 64 V CB 1.623 33.554 31.823 0.180 0.000 0.983 64 V HN 0.230 nan 8.190 nan 0.000 0.459 65 V N 5.450 125.440 119.914 0.128 0.000 2.577 65 V HA 0.545 4.665 4.120 -0.001 0.000 0.303 65 V C -0.489 175.575 176.094 -0.050 0.000 1.042 65 V CA -0.560 61.781 62.300 0.069 0.000 0.872 65 V CB 2.195 34.121 31.823 0.172 0.000 0.998 65 V HN 0.602 nan 8.190 nan 0.000 0.423 66 V N 4.935 124.697 119.914 -0.254 0.000 2.540 66 V HA 0.564 4.683 4.120 -0.001 0.000 0.302 66 V C -0.400 175.468 176.094 -0.378 0.000 1.035 66 V CA -0.723 61.228 62.300 -0.581 0.000 0.873 66 V CB 2.108 33.232 31.823 -1.165 0.000 0.992 66 V HN 0.588 nan 8.190 nan 0.000 0.428 67 V N 5.174 124.837 119.914 -0.417 0.000 2.384 67 V HA 0.507 4.627 4.120 -0.001 0.000 0.287 67 V C -0.893 174.991 176.094 -0.351 0.000 1.020 67 V CA -0.584 61.553 62.300 -0.273 0.000 0.850 67 V CB 1.060 32.787 31.823 -0.160 0.000 0.987 67 V HN 0.754 nan 8.190 nan 0.000 0.436 68 Y N 5.563 125.869 120.300 0.011 0.000 2.549 68 Y HA 0.448 4.997 4.550 -0.001 0.000 0.339 68 Y C -1.423 174.502 175.900 0.043 0.000 1.053 68 Y CA -2.191 55.947 58.100 0.063 0.000 1.105 68 Y CB 2.614 41.152 38.460 0.130 0.000 1.258 68 Y HN 0.391 nan 8.280 nan 0.000 0.478 69 P HA -0.018 nan 4.420 nan 0.000 0.245 69 P C -0.150 177.336 177.300 0.311 0.000 1.212 69 P CA 0.792 64.114 63.100 0.370 0.000 0.774 69 P CB 0.295 32.148 31.700 0.255 0.000 0.999 70 D N 1.290 121.803 120.400 0.188 0.000 2.158 70 D HA -0.087 4.553 4.640 -0.001 0.000 0.197 70 D C 1.683 178.042 176.300 0.098 0.000 0.995 70 D CA 1.938 56.017 54.000 0.131 0.000 0.846 70 D CB -1.011 39.877 40.800 0.146 0.000 0.941 70 D HN 0.255 nan 8.370 nan 0.000 0.456 71 G N -0.509 108.282 108.800 -0.014 0.000 2.198 71 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.257 71 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.257 71 G C -0.006 174.877 174.900 -0.028 0.000 1.042 71 G CA 0.165 45.219 45.100 -0.076 0.000 0.791 71 G HN 0.339 nan 8.290 nan 0.000 0.502 72 V N 0.313 120.127 119.914 -0.166 0.000 2.406 72 V HA 0.567 4.686 4.120 -0.001 0.000 0.272 72 V C 0.154 176.081 176.094 -0.278 0.000 1.043 72 V CA -0.559 61.643 62.300 -0.162 0.000 0.915 72 V CB 0.614 32.314 31.823 -0.204 0.000 0.988 72 V HN 0.317 nan 8.190 nan 0.000 0.466 73 W N 4.794 125.898 121.300 -0.327 0.000 2.391 73 W HA 0.594 5.254 4.660 0.000 0.000 0.311 73 W C -0.320 176.053 176.519 -0.243 0.000 1.087 73 W CA -0.708 56.503 57.345 -0.223 0.000 1.209 73 W CB 0.511 29.900 29.460 -0.119 0.000 1.273 73 W HN 0.461 nan 8.180 nan 0.000 0.482 74 Y N 1.582 121.988 120.300 0.177 0.000 2.420 74 Y HA 0.750 5.300 4.550 -0.001 0.000 0.334 74 Y C 0.900 176.892 175.900 0.154 0.000 1.094 74 Y CA -0.950 57.238 58.100 0.148 0.000 1.126 74 Y CB 1.962 40.495 38.460 0.123 0.000 1.217 74 Y HN 0.481 nan 8.280 nan 0.000 0.462 75 G N -0.068 108.920 108.800 0.312 0.000 2.605 75 G HA2 0.453 4.412 3.960 -0.001 0.000 0.296 75 G HA3 0.453 4.412 3.960 -0.001 0.000 0.296 75 G C -1.155 173.843 174.900 0.163 0.000 1.304 75 G CA -0.988 44.240 45.100 0.212 0.000 0.941 75 G HN 0.741 nan 8.290 nan 0.000 0.475 76 Q N -1.855 118.019 119.800 0.123 0.000 2.494 76 Q HA -0.172 4.167 4.340 -0.001 0.000 0.272 76 Q C 0.056 176.100 176.000 0.074 0.000 1.145 76 Q CA 0.233 56.089 55.803 0.088 0.000 0.943 76 Q CB -1.854 26.928 28.738 0.074 0.000 1.338 76 Q HN 0.352 nan 8.270 nan 0.000 0.492 77 V N 1.187 121.152 119.914 0.086 0.000 2.508 77 V HA 0.106 4.226 4.120 -0.001 0.000 0.281 77 V C 0.752 176.867 176.094 0.034 0.000 1.041 77 V CA 0.354 62.684 62.300 0.050 0.000 1.016 77 V CB 1.103 32.971 31.823 0.075 0.000 0.984 77 V HN 0.139 nan 8.190 nan 0.000 0.478 78 K N 5.704 126.104 120.400 -0.000 0.000 2.095 78 K HA 0.367 4.686 4.320 -0.001 0.000 0.252 78 K C -1.749 174.826 176.600 -0.042 0.000 0.977 78 K CA -1.677 54.605 56.287 -0.010 0.000 0.900 78 K CB 1.024 33.514 32.500 -0.017 0.000 1.060 78 K HN 0.241 nan 8.250 nan 0.000 0.449 79 P HA -0.189 nan 4.420 nan 0.000 0.216 79 P C 0.193 177.421 177.300 -0.119 0.000 1.150 79 P CA 1.372 64.424 63.100 -0.080 0.000 0.843 79 P CB 0.255 31.925 31.700 -0.050 0.000 0.787 80 E N -0.891 119.256 120.200 -0.087 0.000 2.338 80 E HA -0.125 4.224 4.350 -0.001 0.000 0.197 80 E C 1.274 177.809 176.600 -0.107 0.000 1.007 80 E CA 0.848 57.196 56.400 -0.087 0.000 0.849 80 E CB -0.704 28.962 29.700 -0.057 0.000 0.774 80 E HN 0.341 nan 8.360 nan 0.000 0.506 81 D N -0.681 119.646 120.400 -0.122 0.000 2.354 81 D HA 0.001 4.640 4.640 -0.001 0.000 0.209 81 D C 1.619 177.787 176.300 -0.220 0.000 1.015 81 D CA 0.175 54.092 54.000 -0.139 0.000 0.867 81 D CB 0.393 41.123 40.800 -0.117 0.000 0.933 81 D HN 0.050 nan 8.370 nan 0.000 0.520 82 V N 1.680 121.402 119.914 -0.319 0.000 2.295 82 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 82 V C 1.938 177.782 176.094 -0.417 0.000 1.049 82 V CA 1.678 63.627 62.300 -0.584 0.000 1.024 82 V CB -0.286 31.034 31.823 -0.838 0.000 0.648 82 V HN 0.083 nan 8.190 nan 0.000 0.447 83 D N -0.396 119.842 120.400 -0.270 0.000 2.123 83 D HA -0.208 4.431 4.640 -0.001 0.000 0.196 83 D C 2.154 178.383 176.300 -0.118 0.000 0.992 83 D CA 1.572 55.468 54.000 -0.173 0.000 0.833 83 D CB -0.165 40.561 40.800 -0.124 0.000 0.954 83 D HN 0.614 nan 8.370 nan 0.000 0.455 84 E N 0.344 120.478 120.200 -0.109 0.000 2.051 84 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 84 E C 2.330 178.907 176.600 -0.038 0.000 0.991 84 E CA 0.613 56.976 56.400 -0.061 0.000 0.799 84 E CB -0.062 29.603 29.700 -0.058 0.000 0.748 84 E HN 0.233 nan 8.360 nan 0.000 0.449 85 I N 0.487 121.007 120.570 -0.083 0.000 2.226 85 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 85 I C 2.415 178.574 176.117 0.069 0.000 1.100 85 I CA 0.677 61.971 61.300 -0.009 0.000 1.374 85 I CB -0.204 37.744 38.000 -0.086 0.000 1.057 85 I HN 0.067 nan 8.210 nan 0.000 0.413 86 V N 0.777 120.698 119.914 0.011 0.000 2.287 86 V HA -0.316 3.803 4.120 -0.001 0.000 0.248 86 V C 2.524 178.636 176.094 0.030 0.000 1.053 86 V CA 2.277 64.596 62.300 0.031 0.000 1.027 86 V CB -0.659 31.149 31.823 -0.025 0.000 0.646 86 V HN 0.518 nan 8.190 nan 0.000 0.447 87 E N -0.118 120.089 120.200 0.012 0.000 2.028 87 E HA -0.213 4.137 4.350 -0.001 0.000 0.190 87 E C 2.242 178.873 176.600 0.052 0.000 0.984 87 E CA 1.042 57.455 56.400 0.021 0.000 0.800 87 E CB 0.044 29.745 29.700 0.002 0.000 0.758 87 E HN 0.376 nan 8.360 nan 0.000 0.448 88 K N -0.447 119.994 120.400 0.069 0.000 2.116 88 K HA -0.076 4.243 4.320 -0.001 0.000 0.203 88 K C 2.042 178.738 176.600 0.160 0.000 1.052 88 K CA 1.262 57.603 56.287 0.090 0.000 0.952 88 K CB -0.417 32.129 32.500 0.075 0.000 0.729 88 K HN 0.442 nan 8.250 nan 0.000 0.446 89 H N -0.231 118.880 119.070 0.069 0.000 2.348 89 H HA 0.193 4.749 4.556 -0.001 0.000 0.313 89 H C 2.081 177.452 175.328 0.071 0.000 1.051 89 H CA 0.265 56.370 56.048 0.095 0.000 1.420 89 H CB 0.331 30.198 29.762 0.176 0.000 1.484 89 H HN -0.119 nan 8.280 nan 0.000 0.609 90 L N 0.805 122.060 121.223 0.053 0.000 2.083 90 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 90 L C 2.314 179.193 176.870 0.014 0.000 1.083 90 L CA 1.431 56.236 54.840 -0.058 0.000 0.752 90 L CB -0.242 41.783 42.059 -0.057 0.000 0.899 90 L HN 0.322 nan 8.230 nan 0.000 0.433 91 K N -0.217 120.210 120.400 0.046 0.000 2.063 91 K HA 0.045 4.365 4.320 -0.001 0.000 0.204 91 K C 2.113 178.752 176.600 0.064 0.000 1.039 91 K CA 0.967 57.281 56.287 0.045 0.000 0.957 91 K CB -0.439 32.082 32.500 0.035 0.000 0.764 91 K HN 0.243 nan 8.250 nan 0.000 0.447 92 G N 0.171 109.019 108.800 0.079 0.000 2.534 92 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.217 92 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.217 92 G C 0.952 175.903 174.900 0.086 0.000 1.128 92 G CA 0.705 45.849 45.100 0.073 0.000 0.784 92 G HN 0.466 nan 8.290 nan 0.000 0.542 93 G N -0.483 108.399 108.800 0.136 0.000 2.148 93 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.254 93 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.254 93 G C -0.043 174.904 174.900 0.078 0.000 0.981 93 G CA 0.338 45.524 45.100 0.143 0.000 0.670 93 G HN 0.560 nan 8.290 nan 0.000 0.528 94 E N 0.911 121.143 120.200 0.054 0.000 2.186 94 E HA 0.360 4.710 4.350 -0.001 0.000 0.255 94 E C -2.623 173.920 176.600 -0.096 0.000 0.881 94 E CA -2.111 54.273 56.400 -0.025 0.000 0.752 94 E CB 1.898 31.605 29.700 0.013 0.000 1.176 94 E HN 0.134 nan 8.360 nan 0.000 0.421 95 P HA -0.091 nan 4.420 nan 0.000 0.266 95 P C -0.339 176.980 177.300 0.032 0.000 1.193 95 P CA -0.079 62.833 63.100 -0.314 0.000 0.770 95 P CB 0.534 31.993 31.700 -0.401 0.000 0.836 96 V N 3.685 123.743 119.914 0.240 0.000 2.341 96 V HA -0.034 4.085 4.120 -0.001 0.000 0.248 96 V C 1.821 178.053 176.094 0.229 0.000 1.107 96 V CA 0.556 62.980 62.300 0.207 0.000 1.069 96 V CB -0.721 31.188 31.823 0.143 0.000 1.177 96 V HN 0.702 nan 8.190 nan 0.000 0.492 97 E N 5.077 125.344 120.200 0.111 0.000 2.097 97 E HA -0.286 4.064 4.350 -0.001 0.000 0.196 97 E C 2.223 178.879 176.600 0.094 0.000 1.000 97 E CA 1.848 58.294 56.400 0.076 0.000 0.804 97 E CB -0.001 29.721 29.700 0.036 0.000 0.740 97 E HN 0.697 nan 8.360 nan 0.000 0.454 98 R N 0.312 120.866 120.500 0.090 0.000 2.159 98 R HA -0.134 4.206 4.340 -0.001 0.000 0.237 98 R C 1.884 178.250 176.300 0.110 0.000 1.131 98 R CA 1.462 57.609 56.100 0.079 0.000 0.982 98 R CB -0.143 30.191 30.300 0.057 0.000 0.868 98 R HN 0.310 nan 8.270 nan 0.000 0.453 99 L N 0.861 122.193 121.223 0.181 0.000 2.616 99 L HA 0.220 4.560 4.340 -0.001 0.000 0.229 99 L C 0.005 177.084 176.870 0.347 0.000 1.110 99 L CA -0.465 54.524 54.840 0.250 0.000 0.884 99 L CB 1.071 43.264 42.059 0.223 0.000 1.115 99 L HN -0.078 nan 8.230 nan 0.000 0.481 100 V N 2.158 122.216 119.914 0.240 0.000 2.572 100 V HA -0.033 4.087 4.120 -0.001 0.000 0.291 100 V C 1.308 177.446 176.094 0.073 0.000 1.039 100 V CA 0.389 62.733 62.300 0.073 0.000 1.055 100 V CB 1.336 33.136 31.823 -0.040 0.000 0.969 100 V HN 0.267 nan 8.190 nan 0.000 0.482 101 I N 1.036 121.651 120.570 0.075 0.000 4.187 101 I HA 0.449 4.618 4.170 -0.001 0.000 0.326 101 I C 0.680 176.795 176.117 -0.004 0.000 1.302 101 I CA 0.315 61.648 61.300 0.056 0.000 1.196 101 I CB 0.832 38.888 38.000 0.093 0.000 1.095 101 I HN 0.533 nan 8.210 nan 0.000 0.411 102 S N 0.313 116.012 115.700 -0.002 0.000 2.552 102 S HA 0.522 4.991 4.470 -0.001 0.000 0.272 102 S C -1.166 173.429 174.600 -0.008 0.000 1.150 102 S CA -0.779 57.376 58.200 -0.075 0.000 0.849 102 S CB 1.846 64.873 63.200 -0.288 0.000 1.113 102 S HN 0.245 nan 8.310 nan 0.000 0.458 103 K N 0.000 120.385 120.400 -0.026 0.000 2.780 103 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 103 K CA 0.000 56.297 56.287 0.017 0.000 0.838 103 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543