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 3h9x_1_C DATA FIRST_RESID 2 DATA SEQUENCE NRQQFIDYAQ KKYDTKPDHP WEKFPDYAVF RHSDNDKWYA LLXDIPAEKI DATA SEQUENCE GINGDKRVDV IDLKVQPELV GSLRKKPGIY PAYHXNKEHW ITVLLNGPLG DATA SEQUENCE AKEIHSLIED SFQLTR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.574 175.510 0.107 0.000 1.280 2 N CA 0.000 53.085 53.050 0.058 0.000 0.885 2 N CB 0.000 38.517 38.487 0.050 0.000 1.341 3 R N -0.129 120.422 120.500 0.085 0.000 2.113 3 R HA -0.237 4.103 4.340 0.000 0.000 0.244 3 R C 1.670 178.100 176.300 0.218 0.000 1.142 3 R CA 2.185 58.362 56.100 0.130 0.000 0.953 3 R CB -0.274 30.082 30.300 0.093 0.000 0.860 3 R HN 0.577 nan 8.270 nan 0.000 0.438 4 Q N 0.616 120.512 119.800 0.161 0.000 1.993 4 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 4 Q C 2.098 178.201 176.000 0.172 0.000 0.984 4 Q CA 1.987 57.884 55.803 0.156 0.000 0.837 4 Q CB -0.298 28.504 28.738 0.107 0.000 0.902 4 Q HN 0.545 nan 8.270 nan 0.000 0.423 5 Q N -0.729 119.164 119.800 0.155 0.000 2.197 5 Q HA -0.179 4.161 4.340 0.000 0.000 0.207 5 Q C 1.872 177.985 176.000 0.189 0.000 0.984 5 Q CA 1.437 57.331 55.803 0.152 0.000 0.869 5 Q CB -0.306 28.511 28.738 0.131 0.000 0.906 5 Q HN 0.309 nan 8.270 nan 0.000 0.426 6 F N 1.643 121.648 119.950 0.093 0.000 2.060 6 F HA -0.181 4.346 4.527 0.000 0.000 0.295 6 F C 2.045 177.915 175.800 0.115 0.000 1.120 6 F CA 1.335 59.384 58.000 0.081 0.000 1.205 6 F CB -0.293 38.715 39.000 0.015 0.000 0.986 6 F HN 0.086 nan 8.300 nan 0.000 0.470 7 I N -0.127 120.563 120.570 0.201 0.000 2.423 7 I HA -0.222 3.948 4.170 0.000 0.000 0.254 7 I C 1.585 177.759 176.117 0.094 0.000 1.151 7 I CA 1.906 63.330 61.300 0.206 0.000 1.421 7 I CB -0.888 37.365 38.000 0.422 0.000 1.079 7 I HN 0.068 nan 8.210 nan 0.000 0.431 8 D N 0.075 120.522 120.400 0.079 0.000 2.103 8 D HA -0.190 4.450 4.640 0.000 0.000 0.199 8 D C 1.981 178.285 176.300 0.007 0.000 0.978 8 D CA 1.735 55.768 54.000 0.055 0.000 0.829 8 D CB -0.589 40.254 40.800 0.071 0.000 0.981 8 D HN 0.570 nan 8.370 nan 0.000 0.464 9 Y N 1.682 121.895 120.300 -0.145 0.000 2.207 9 Y HA -0.234 4.316 4.550 0.000 0.000 0.287 9 Y C 2.188 177.955 175.900 -0.222 0.000 1.156 9 Y CA 1.917 59.892 58.100 -0.209 0.000 1.182 9 Y CB -0.208 38.117 38.460 -0.226 0.000 0.979 9 Y HN -0.050 nan 8.280 nan 0.000 0.521 10 A N -0.048 122.682 122.820 -0.151 0.000 1.902 10 A HA -0.251 4.070 4.320 0.000 0.000 0.217 10 A C 2.130 179.725 177.584 0.019 0.000 1.181 10 A CA 1.802 53.816 52.037 -0.039 0.000 0.623 10 A CB -0.878 18.035 19.000 -0.146 0.000 0.818 10 A HN 0.574 nan 8.150 nan 0.000 0.443 11 Q N -0.054 119.752 119.800 0.010 0.000 2.124 11 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 11 Q C 1.796 177.743 176.000 -0.088 0.000 0.977 11 Q CA 1.995 57.804 55.803 0.010 0.000 0.850 11 Q CB -0.075 28.681 28.738 0.029 0.000 0.901 11 Q HN 0.520 nan 8.270 nan 0.000 0.429 12 K N -0.050 120.236 120.400 -0.190 0.000 2.044 12 K HA 0.052 4.373 4.320 0.000 0.000 0.204 12 K C 1.851 178.203 176.600 -0.414 0.000 1.045 12 K CA 0.764 56.899 56.287 -0.254 0.000 0.951 12 K CB -0.152 32.202 32.500 -0.244 0.000 0.738 12 K HN 0.076 nan 8.250 nan 0.000 0.443 13 K N 0.110 120.078 120.400 -0.720 0.000 2.439 13 K HA -0.039 4.281 4.320 0.000 0.000 0.197 13 K C 0.867 176.731 176.600 -1.226 0.000 1.041 13 K CA 0.924 56.566 56.287 -1.073 0.000 0.970 13 K CB 0.167 31.636 32.500 -1.718 0.000 0.773 13 K HN 0.239 nan 8.250 nan 0.000 0.479 14 Y N -0.936 119.130 120.300 -0.390 0.000 2.590 14 Y HA 0.113 4.663 4.550 0.000 0.000 0.263 14 Y C 0.117 175.939 175.900 -0.130 0.000 1.069 14 Y CA -1.105 56.790 58.100 -0.343 0.000 1.242 14 Y CB 0.645 38.825 38.460 -0.468 0.000 1.357 14 Y HN 0.044 nan 8.280 nan 0.000 0.556 15 D N 1.810 122.205 120.400 -0.009 0.000 2.723 15 D HA -0.152 4.489 4.640 0.000 0.000 0.236 15 D C -0.840 175.519 176.300 0.099 0.000 1.138 15 D CA 1.152 55.168 54.000 0.027 0.000 0.676 15 D CB -0.505 40.304 40.800 0.014 0.000 1.069 15 D HN 0.243 nan 8.370 nan 0.000 0.430 16 T N 1.456 116.104 114.554 0.156 0.000 2.794 16 T HA 0.285 4.635 4.350 0.000 0.000 0.280 16 T C 0.146 174.911 174.700 0.108 0.000 0.987 16 T CA -0.805 61.406 62.100 0.186 0.000 0.993 16 T CB 2.252 71.331 68.868 0.353 0.000 0.939 16 T HN 0.117 nan 8.240 nan 0.000 0.449 17 K N 4.956 125.364 120.400 0.014 0.000 2.211 17 K HA 0.296 4.616 4.320 0.000 0.000 0.275 17 K C -2.630 173.812 176.600 -0.263 0.000 1.024 17 K CA -1.998 54.250 56.287 -0.065 0.000 0.887 17 K CB 0.978 33.454 32.500 -0.040 0.000 1.084 17 K HN 0.263 nan 8.250 nan 0.000 0.463 18 P HA 0.087 nan 4.420 nan 0.000 0.268 18 P C -0.742 176.138 177.300 -0.701 0.000 1.204 18 P CA 0.112 62.717 63.100 -0.824 0.000 0.768 18 P CB 0.754 32.111 31.700 -0.572 0.000 0.842 19 D N 1.248 121.155 120.400 -0.822 0.000 2.228 19 D HA 0.267 4.907 4.640 0.000 0.000 0.247 19 D C -0.337 175.457 176.300 -0.842 0.000 0.995 19 D CA -0.189 53.416 54.000 -0.659 0.000 0.903 19 D CB 1.043 41.583 40.800 -0.433 0.000 1.205 19 D HN 0.441 nan 8.370 nan 0.000 0.459 20 H N 1.960 120.965 119.070 -0.109 0.000 2.716 20 H HA 0.231 4.787 4.556 0.000 0.000 0.260 20 H C -1.721 173.578 175.328 -0.047 0.000 1.280 20 H CA -1.251 54.793 56.048 -0.007 0.000 1.506 20 H CB 1.326 31.116 29.762 0.046 0.000 1.514 20 H HN 0.162 nan 8.280 nan 0.000 0.502 21 P HA -0.115 nan 4.420 nan 0.000 0.217 21 P C 0.366 177.497 177.300 -0.281 0.000 1.150 21 P CA 0.969 63.848 63.100 -0.368 0.000 0.832 21 P CB 0.370 31.572 31.700 -0.830 0.000 0.787 22 W N 1.939 123.329 121.300 0.149 0.000 2.358 22 W HA 0.075 4.735 4.660 0.000 0.000 0.307 22 W C 1.359 177.952 176.519 0.124 0.000 1.203 22 W CA -0.375 57.072 57.345 0.169 0.000 1.279 22 W CB 0.606 30.217 29.460 0.251 0.000 1.264 22 W HN 0.145 nan 8.180 nan 0.000 0.474 23 E N 2.200 122.548 120.200 0.246 0.000 2.107 23 E HA -0.184 4.166 4.350 0.000 0.000 0.191 23 E C 1.181 177.816 176.600 0.059 0.000 0.982 23 E CA 1.151 57.623 56.400 0.120 0.000 0.809 23 E CB -0.182 29.558 29.700 0.067 0.000 0.756 23 E HN 0.420 nan 8.360 nan 0.000 0.459 24 K N -0.226 120.210 120.400 0.059 0.000 2.209 24 K HA -0.007 4.313 4.320 0.000 0.000 0.204 24 K C 0.046 176.290 176.600 -0.593 0.000 1.048 24 K CA 0.844 56.982 56.287 -0.248 0.000 0.940 24 K CB -0.102 32.240 32.500 -0.263 0.000 0.729 24 K HN 0.068 nan 8.250 nan 0.000 0.451 25 F N 0.170 120.055 119.950 -0.108 0.000 2.451 25 F HA 0.268 4.795 4.527 0.000 0.000 0.367 25 F C -2.043 173.701 175.800 -0.092 0.000 1.100 25 F CA -2.612 55.200 58.000 -0.314 0.000 1.171 25 F CB 1.524 39.901 39.000 -1.037 0.000 1.405 25 F HN -0.178 nan 8.300 nan 0.000 0.482 26 P HA -0.133 nan 4.420 nan 0.000 0.219 26 P C 0.920 178.262 177.300 0.069 0.000 1.146 26 P CA 1.332 64.443 63.100 0.018 0.000 0.808 26 P CB 0.384 32.053 31.700 -0.051 0.000 0.779 27 D N -1.875 118.628 120.400 0.171 0.000 2.137 27 D HA -0.071 4.569 4.640 0.000 0.000 0.202 27 D C 0.600 177.171 176.300 0.452 0.000 0.970 27 D CA 0.516 54.678 54.000 0.270 0.000 0.837 27 D CB -0.808 40.159 40.800 0.279 0.000 0.981 27 D HN 0.271 nan 8.370 nan 0.000 0.475 28 Y N 0.638 121.061 120.300 0.206 0.000 2.805 28 Y HA 0.180 4.730 4.550 0.000 0.000 0.331 28 Y C 0.632 176.730 175.900 0.331 0.000 1.241 28 Y CA -0.781 57.418 58.100 0.164 0.000 1.546 28 Y CB 0.342 38.788 38.460 -0.025 0.000 1.248 28 Y HN -0.107 nan 8.280 nan 0.000 0.559 29 A N 3.823 126.839 122.820 0.326 0.000 2.398 29 A HA 0.666 4.986 4.320 0.000 0.000 0.301 29 A C -0.833 176.722 177.584 -0.049 0.000 1.041 29 A CA -0.725 51.365 52.037 0.088 0.000 0.711 29 A CB 1.061 20.118 19.000 0.094 0.000 1.240 29 A HN 0.609 nan 8.150 nan 0.000 0.420 30 V N -0.758 118.926 119.914 -0.383 0.000 2.732 30 V HA 0.942 5.062 4.120 0.000 0.000 0.310 30 V C -1.087 174.643 176.094 -0.606 0.000 1.053 30 V CA -0.928 61.062 62.300 -0.518 0.000 0.957 30 V CB 1.303 32.336 31.823 -1.317 0.000 1.018 30 V HN 0.624 nan 8.190 nan 0.000 0.452 31 F N 4.169 123.836 119.950 -0.472 0.000 2.499 31 F HA 0.824 5.351 4.527 0.000 0.000 0.333 31 F C 0.351 175.833 175.800 -0.531 0.000 1.138 31 F CA -0.661 57.039 58.000 -0.500 0.000 0.945 31 F CB 1.726 40.322 39.000 -0.674 0.000 1.181 31 F HN 0.819 nan 8.300 nan 0.000 0.435 32 R N 0.867 121.351 120.500 -0.028 0.000 2.922 32 R HA 0.601 4.941 4.340 0.000 0.000 0.256 32 R C -1.420 175.072 176.300 0.319 0.000 1.138 32 R CA -0.951 55.304 56.100 0.259 0.000 0.995 32 R CB 1.047 31.549 30.300 0.336 0.000 1.226 32 R HN 0.539 nan 8.270 nan 0.000 0.481 33 H N -0.471 118.817 119.070 0.363 0.000 2.505 33 H HA 0.182 4.738 4.556 0.000 0.000 0.351 33 H C 0.818 176.247 175.328 0.169 0.000 1.151 33 H CA 0.220 56.412 56.048 0.239 0.000 1.339 33 H CB 1.782 31.591 29.762 0.079 0.000 1.483 33 H HN 0.705 nan 8.280 nan 0.000 0.558 34 S N 0.535 116.393 115.700 0.264 0.000 2.461 34 S HA -0.108 4.362 4.470 0.000 0.000 0.228 34 S C 1.016 175.696 174.600 0.133 0.000 1.005 34 S CA 0.733 59.032 58.200 0.166 0.000 0.942 34 S CB -0.037 63.244 63.200 0.134 0.000 0.776 34 S HN 0.583 nan 8.310 nan 0.000 0.514 35 D N 2.287 122.771 120.400 0.140 0.000 2.074 35 D HA -0.097 4.543 4.640 0.000 0.000 0.221 35 D C 1.341 177.675 176.300 0.057 0.000 0.972 35 D CA 1.404 55.446 54.000 0.070 0.000 0.901 35 D CB -0.745 40.064 40.800 0.016 0.000 1.047 35 D HN 0.639 nan 8.370 nan 0.000 0.453 36 N N 0.343 119.067 118.700 0.040 0.000 2.398 36 N HA -0.069 4.671 4.740 0.000 0.000 0.188 36 N C -0.477 175.088 175.510 0.090 0.000 1.122 36 N CA 0.322 53.392 53.050 0.034 0.000 0.866 36 N CB 0.001 38.477 38.487 -0.019 0.000 0.970 36 N HN -0.048 nan 8.380 nan 0.000 0.462 37 D N -0.827 119.670 120.400 0.161 0.000 2.945 37 D HA -0.177 4.463 4.640 0.000 0.000 0.225 37 D C -0.894 175.577 176.300 0.286 0.000 1.158 37 D CA 0.835 54.962 54.000 0.210 0.000 0.805 37 D CB -1.350 39.534 40.800 0.140 0.000 1.098 37 D HN 0.551 nan 8.370 nan 0.000 0.426 38 K N 0.131 120.724 120.400 0.321 0.000 2.258 38 K HA 0.185 4.505 4.320 0.000 0.000 0.284 38 K C 0.298 177.266 176.600 0.615 0.000 1.051 38 K CA -0.612 55.889 56.287 0.356 0.000 0.923 38 K CB 0.658 33.303 32.500 0.241 0.000 1.046 38 K HN -0.017 nan 8.250 nan 0.000 0.474 39 W N 3.538 125.005 121.300 0.278 0.000 2.210 39 W HA -0.005 4.655 4.660 0.000 0.000 0.330 39 W C 0.947 177.769 176.519 0.506 0.000 1.334 39 W CA -0.435 57.081 57.345 0.286 0.000 1.227 39 W CB -0.459 29.115 29.460 0.190 0.000 1.178 39 W HN 0.663 nan 8.180 nan 0.000 0.560 40 Y N -0.252 120.400 120.300 0.587 0.000 2.563 40 Y HA 0.733 5.283 4.550 0.000 0.000 0.250 40 Y C -0.025 176.154 175.900 0.465 0.000 1.126 40 Y CA -0.648 57.731 58.100 0.465 0.000 1.231 40 Y CB -0.228 38.385 38.460 0.256 0.000 1.288 40 Y HN 0.275 nan 8.280 nan 0.000 0.537 41 A N 1.446 124.381 122.820 0.192 0.000 2.532 41 A HA 0.590 4.910 4.320 0.000 0.000 0.296 41 A C -2.326 175.374 177.584 0.193 0.000 1.058 41 A CA -0.490 51.656 52.037 0.182 0.000 0.729 41 A CB 1.044 19.995 19.000 -0.082 0.000 1.285 41 A HN 0.356 nan 8.150 nan 0.000 0.396 42 L N 3.763 125.081 121.223 0.158 0.000 2.345 42 L HA 0.562 4.902 4.340 0.000 0.000 0.274 42 L C -0.973 175.868 176.870 -0.049 0.000 0.999 42 L CA -0.752 54.115 54.840 0.044 0.000 0.849 42 L CB 1.213 43.277 42.059 0.008 0.000 1.220 42 L HN 0.860 nan 8.230 nan 0.000 0.422 46 I N -0.823 119.664 120.570 -0.138 0.000 3.002 46 I HA 0.841 5.011 4.170 0.000 0.000 0.310 46 I C -2.632 173.378 176.117 -0.178 0.000 1.087 46 I CA -2.955 58.238 61.300 -0.178 0.000 1.017 46 I CB 2.485 40.216 38.000 -0.447 0.000 1.226 46 I HN 0.009 nan 8.210 nan 0.000 0.443 47 P HA 0.159 nan 4.420 nan 0.000 0.271 47 P C 0.434 177.615 177.300 -0.198 0.000 1.226 47 P CA 0.009 63.030 63.100 -0.131 0.000 0.765 47 P CB 1.400 33.050 31.700 -0.084 0.000 0.835 48 A N 4.822 127.540 122.820 -0.168 0.000 1.940 48 A HA -0.301 4.019 4.320 0.000 0.000 0.221 48 A C 2.000 179.464 177.584 -0.200 0.000 1.190 48 A CA 2.394 54.313 52.037 -0.197 0.000 0.647 48 A CB -1.230 17.687 19.000 -0.139 0.000 0.821 48 A HN 0.705 nan 8.150 nan 0.000 0.457 49 E N -0.435 119.681 120.200 -0.141 0.000 2.070 49 E HA -0.266 4.084 4.350 0.000 0.000 0.197 49 E C 1.672 178.195 176.600 -0.128 0.000 1.004 49 E CA 1.428 57.764 56.400 -0.106 0.000 0.805 49 E CB -0.359 29.304 29.700 -0.063 0.000 0.744 49 E HN 0.376 nan 8.360 nan 0.000 0.451 50 K N 0.799 121.089 120.400 -0.183 0.000 2.293 50 K HA -0.150 4.171 4.320 0.000 0.000 0.204 50 K C 1.885 178.343 176.600 -0.235 0.000 1.045 50 K CA 1.572 57.729 56.287 -0.216 0.000 0.933 50 K CB -0.345 31.875 32.500 -0.466 0.000 0.736 50 K HN 0.642 nan 8.250 nan 0.000 0.463 51 I N -4.941 115.458 120.570 -0.285 0.000 3.707 51 I HA 0.343 4.513 4.170 0.000 0.000 0.330 51 I C 0.762 176.793 176.117 -0.145 0.000 1.572 51 I CA 0.098 61.257 61.300 -0.235 0.000 1.104 51 I CB 0.779 38.514 38.000 -0.442 0.000 1.240 51 I HN 0.098 nan 8.210 nan 0.000 0.475 52 G N 2.232 110.987 108.800 -0.076 0.000 2.320 52 G HA2 -0.342 3.618 3.960 0.000 0.000 0.242 52 G HA3 -0.342 3.618 3.960 0.000 0.000 0.242 52 G C 0.137 175.029 174.900 -0.013 0.000 1.033 52 G CA 0.312 45.411 45.100 -0.000 0.000 0.620 52 G HN 0.487 nan 8.290 nan 0.000 0.517 53 I N 3.352 123.869 120.570 -0.088 0.000 2.556 53 I HA 0.454 4.624 4.170 0.000 0.000 0.284 53 I C 0.828 176.906 176.117 -0.065 0.000 1.114 53 I CA -0.750 60.514 61.300 -0.060 0.000 1.418 53 I CB 0.353 38.278 38.000 -0.125 0.000 1.394 53 I HN 0.549 nan 8.210 nan 0.000 0.552 54 N N 5.887 124.569 118.700 -0.031 0.000 2.327 54 N HA 0.578 5.318 4.740 0.000 0.000 0.285 54 N C 0.092 175.581 175.510 -0.036 0.000 1.299 54 N CA 0.094 53.127 53.050 -0.029 0.000 0.944 54 N CB -0.774 37.705 38.487 -0.012 0.000 1.067 54 N HN 1.016 nan 8.380 nan 0.000 0.514 55 G N -1.544 107.240 108.800 -0.026 0.000 2.977 55 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 55 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 55 G C -0.861 174.020 174.900 -0.032 0.000 1.088 55 G CA -0.103 44.981 45.100 -0.026 0.000 0.845 55 G HN 0.916 nan 8.290 nan 0.000 0.565 56 D N 1.547 121.931 120.400 -0.025 0.000 2.671 56 D HA 0.297 4.937 4.640 0.000 0.000 0.228 56 D C 0.939 177.222 176.300 -0.029 0.000 1.102 56 D CA 0.276 54.260 54.000 -0.026 0.000 1.044 56 D CB -0.366 40.423 40.800 -0.018 0.000 1.113 56 D HN 0.819 nan 8.370 nan 0.000 0.480 57 K N -0.152 120.224 120.400 -0.040 0.000 2.444 57 K HA 0.615 4.936 4.320 0.000 0.000 0.252 57 K C -0.164 176.402 176.600 -0.058 0.000 0.993 57 K CA -1.106 55.156 56.287 -0.042 0.000 0.847 57 K CB 1.865 34.341 32.500 -0.041 0.000 1.340 57 K HN -0.208 nan 8.250 nan 0.000 0.446 58 R N 0.477 120.945 120.500 -0.053 0.000 2.607 58 R HA 0.598 4.938 4.340 0.000 0.000 0.261 58 R C -0.240 176.009 176.300 -0.085 0.000 1.051 58 R CA -0.947 55.113 56.100 -0.067 0.000 1.110 58 R CB 1.343 31.621 30.300 -0.037 0.000 1.158 58 R HN 0.646 nan 8.270 nan 0.000 0.543 59 V N -2.159 117.686 119.914 -0.115 0.000 3.087 59 V HA 0.466 4.586 4.120 0.000 0.000 0.306 59 V C -1.224 174.788 176.094 -0.136 0.000 1.187 59 V CA -1.205 61.016 62.300 -0.131 0.000 0.999 59 V CB 2.527 34.238 31.823 -0.187 0.000 1.049 59 V HN 0.491 nan 8.190 nan 0.000 0.431 60 D N 2.053 122.382 120.400 -0.117 0.000 2.303 60 D HA 0.702 5.342 4.640 0.000 0.000 0.236 60 D C -0.157 176.046 176.300 -0.161 0.000 1.068 60 D CA 0.081 54.007 54.000 -0.123 0.000 0.830 60 D CB 1.844 42.599 40.800 -0.076 0.000 1.109 60 D HN 1.053 nan 8.370 nan 0.000 0.496 61 V N 0.092 119.883 119.914 -0.206 0.000 3.001 61 V HA 0.766 4.886 4.120 0.000 0.000 0.314 61 V C -0.400 175.547 176.094 -0.244 0.000 1.099 61 V CA -1.026 61.150 62.300 -0.206 0.000 0.989 61 V CB 1.897 33.594 31.823 -0.210 0.000 1.040 61 V HN 0.467 nan 8.190 nan 0.000 0.434 62 I N -0.731 119.705 120.570 -0.223 0.000 2.608 62 I HA 0.795 4.965 4.170 0.000 0.000 0.295 62 I C -1.362 174.726 176.117 -0.049 0.000 1.049 62 I CA -0.498 60.651 61.300 -0.252 0.000 1.063 62 I CB 2.103 39.804 38.000 -0.498 0.000 1.248 62 I HN 0.478 nan 8.210 nan 0.000 0.424 63 D N 5.488 125.921 120.400 0.055 0.000 2.193 63 D HA 0.711 5.351 4.640 0.000 0.000 0.244 63 D C -0.904 175.683 176.300 0.479 0.000 1.064 63 D CA 0.037 54.197 54.000 0.267 0.000 0.845 63 D CB 1.992 42.932 40.800 0.232 0.000 1.148 63 D HN 0.282 nan 8.370 nan 0.000 0.464 64 L N 1.765 123.268 121.223 0.467 0.000 2.354 64 L HA 0.435 4.776 4.340 0.000 0.000 0.264 64 L C -0.030 176.789 176.870 -0.086 0.000 1.008 64 L CA -0.837 54.175 54.840 0.287 0.000 0.819 64 L CB 1.753 43.914 42.059 0.171 0.000 1.339 64 L HN 0.179 nan 8.230 nan 0.000 0.420 65 K N 1.607 121.649 120.400 -0.597 0.000 2.172 65 K HA 0.740 5.060 4.320 0.000 0.000 0.276 65 K C -0.850 175.525 176.600 -0.374 0.000 1.013 65 K CA -0.446 55.248 56.287 -0.988 0.000 0.913 65 K CB 1.233 33.006 32.500 -1.211 0.000 1.055 65 K HN 0.518 nan 8.250 nan 0.000 0.461 66 V N 0.342 120.090 119.914 -0.277 0.000 3.167 66 V HA 0.434 4.554 4.120 0.000 0.000 0.310 66 V C -1.198 174.849 176.094 -0.078 0.000 1.207 66 V CA -1.198 61.032 62.300 -0.118 0.000 1.059 66 V CB 1.642 33.427 31.823 -0.063 0.000 1.079 66 V HN 0.767 nan 8.190 nan 0.000 0.446 67 Q N 2.524 122.298 119.800 -0.042 0.000 2.304 67 Q HA 0.344 4.684 4.340 0.000 0.000 0.260 67 Q C -1.642 174.326 176.000 -0.055 0.000 0.965 67 Q CA -1.325 54.464 55.803 -0.024 0.000 0.898 67 Q CB 1.339 30.069 28.738 -0.014 0.000 1.196 67 Q HN 0.657 nan 8.270 nan 0.000 0.402 68 P HA -0.301 nan 4.420 nan 0.000 0.218 68 P C 0.559 177.804 177.300 -0.092 0.000 1.147 68 P CA 1.527 64.526 63.100 -0.168 0.000 0.827 68 P CB 0.286 31.836 31.700 -0.250 0.000 0.778 69 E N 0.050 120.217 120.200 -0.055 0.000 2.502 69 E HA -0.030 4.320 4.350 0.000 0.000 0.194 69 E C 1.706 178.288 176.600 -0.031 0.000 1.062 69 E CA 0.373 56.751 56.400 -0.037 0.000 0.867 69 E CB -0.620 29.065 29.700 -0.024 0.000 0.888 69 E HN 0.345 nan 8.360 nan 0.000 0.510 70 L N 0.314 121.517 121.223 -0.033 0.000 2.638 70 L HA 0.106 4.446 4.340 0.000 0.000 0.232 70 L C 2.189 179.045 176.870 -0.024 0.000 1.099 70 L CA -0.093 54.732 54.840 -0.025 0.000 0.883 70 L CB 0.355 42.402 42.059 -0.019 0.000 1.136 70 L HN -0.095 nan 8.230 nan 0.000 0.492 71 V N 0.704 120.598 119.914 -0.032 0.000 2.332 71 V HA -0.223 3.897 4.120 0.000 0.000 0.248 71 V C 2.610 178.694 176.094 -0.015 0.000 1.055 71 V CA 2.245 64.533 62.300 -0.020 0.000 1.038 71 V CB -1.146 30.660 31.823 -0.027 0.000 0.651 71 V HN 0.572 nan 8.190 nan 0.000 0.450 72 G N 0.289 109.077 108.800 -0.021 0.000 2.421 72 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 72 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 72 G C 1.863 176.751 174.900 -0.022 0.000 1.171 72 G CA 1.353 46.442 45.100 -0.019 0.000 0.775 72 G HN 0.644 nan 8.290 nan 0.000 0.543 73 S N 0.363 116.050 115.700 -0.022 0.000 2.371 73 S HA 0.025 4.495 4.470 0.000 0.000 0.224 73 S C 2.262 176.846 174.600 -0.028 0.000 1.029 73 S CA 0.949 59.135 58.200 -0.023 0.000 0.978 73 S CB -0.353 62.836 63.200 -0.019 0.000 0.833 73 S HN 0.084 nan 8.310 nan 0.000 0.466 74 L N 2.010 123.218 121.223 -0.024 0.000 1.994 74 L HA 0.089 4.429 4.340 0.000 0.000 0.208 74 L C 2.813 179.658 176.870 -0.041 0.000 1.071 74 L CA 1.651 56.476 54.840 -0.025 0.000 0.745 74 L CB -0.855 41.197 42.059 -0.011 0.000 0.892 74 L HN 0.243 nan 8.230 nan 0.000 0.431 75 R N -0.756 119.722 120.500 -0.037 0.000 2.261 75 R HA -0.206 4.134 4.340 0.000 0.000 0.236 75 R C 2.046 178.287 176.300 -0.098 0.000 1.141 75 R CA 1.076 57.139 56.100 -0.061 0.000 1.001 75 R CB -0.223 30.059 30.300 -0.029 0.000 0.866 75 R HN 0.322 nan 8.270 nan 0.000 0.468 76 K N 0.271 120.627 120.400 -0.074 0.000 2.296 76 K HA 0.004 4.324 4.320 0.000 0.000 0.200 76 K C 0.292 176.837 176.600 -0.092 0.000 1.048 76 K CA 0.566 56.807 56.287 -0.076 0.000 0.966 76 K CB 0.270 32.740 32.500 -0.050 0.000 0.754 76 K HN 0.047 nan 8.250 nan 0.000 0.466 77 K N 1.629 121.974 120.400 -0.092 0.000 2.219 77 K HA 0.097 4.417 4.320 0.000 0.000 0.258 77 K C -2.463 174.053 176.600 -0.139 0.000 1.008 77 K CA -1.626 54.607 56.287 -0.091 0.000 0.928 77 K CB 0.387 32.847 32.500 -0.067 0.000 0.983 77 K HN -0.060 nan 8.250 nan 0.000 0.484 78 P HA 0.068 nan 4.420 nan 0.000 0.286 78 P C 0.291 177.523 177.300 -0.114 0.000 1.269 78 P CA 0.111 63.132 63.100 -0.132 0.000 0.787 78 P CB 1.139 32.795 31.700 -0.073 0.000 0.920 79 G N 2.981 111.685 108.800 -0.160 0.000 2.213 79 G HA2 -0.183 3.777 3.960 0.000 0.000 0.226 79 G HA3 -0.183 3.777 3.960 0.000 0.000 0.226 79 G C -0.056 174.863 174.900 0.032 0.000 0.992 79 G CA -0.355 44.757 45.100 0.020 0.000 0.632 79 G HN 0.498 nan 8.290 nan 0.000 0.511 80 I N 1.102 121.551 120.570 -0.201 0.000 2.354 80 I HA 0.643 4.813 4.170 0.000 0.000 0.292 80 I C -0.090 175.841 176.117 -0.310 0.000 0.989 80 I CA -1.162 60.082 61.300 -0.093 0.000 1.188 80 I CB 1.125 39.086 38.000 -0.066 0.000 1.342 80 I HN 0.048 nan 8.210 nan 0.000 0.457 81 Y N 5.500 125.803 120.300 0.005 0.000 2.662 81 Y HA 0.532 5.082 4.550 0.000 0.000 0.335 81 Y C -2.410 173.514 175.900 0.039 0.000 1.066 81 Y CA -2.948 55.159 58.100 0.012 0.000 1.116 81 Y CB 0.526 38.983 38.460 -0.006 0.000 1.308 81 Y HN 0.342 nan 8.280 nan 0.000 0.502 82 P HA 0.141 nan 4.420 nan 0.000 0.269 82 P C -0.991 176.425 177.300 0.193 0.000 1.209 82 P CA -0.134 63.064 63.100 0.163 0.000 0.776 82 P CB 0.434 32.217 31.700 0.138 0.000 0.876 83 A N 3.283 126.219 122.820 0.195 0.000 2.567 83 A HA 0.018 4.338 4.320 0.000 0.000 0.240 83 A C -0.594 177.107 177.584 0.196 0.000 1.053 83 A CA 0.553 52.722 52.037 0.222 0.000 0.755 83 A CB -0.916 18.250 19.000 0.277 0.000 0.978 83 A HN 0.541 nan 8.150 nan 0.000 0.507 84 Y N 3.720 124.039 120.300 0.031 0.000 2.331 84 Y HA 0.480 5.030 4.550 0.000 0.000 0.338 84 Y C 0.496 176.397 175.900 0.001 0.000 0.992 84 Y CA 0.403 58.486 58.100 -0.028 0.000 1.121 84 Y CB 0.186 38.558 38.460 -0.147 0.000 1.184 84 Y HN 1.020 nan 8.280 nan 0.000 0.469 88 K N 1.612 122.122 120.400 0.183 0.000 2.283 88 K HA -0.064 4.256 4.320 0.000 0.000 0.202 88 K C 0.662 177.332 176.600 0.116 0.000 1.048 88 K CA 1.051 57.433 56.287 0.158 0.000 0.948 88 K CB 0.383 32.945 32.500 0.104 0.000 0.742 88 K HN 0.576 nan 8.250 nan 0.000 0.458 89 E N -0.388 119.861 120.200 0.082 0.000 2.435 89 E HA -0.045 4.305 4.350 0.000 0.000 0.195 89 E C 1.207 177.632 176.600 -0.293 0.000 1.029 89 E CA 0.468 56.812 56.400 -0.094 0.000 0.865 89 E CB 0.245 29.864 29.700 -0.134 0.000 0.833 89 E HN 0.381 nan 8.360 nan 0.000 0.510 90 H N -2.421 116.723 119.070 0.124 0.000 3.255 90 H HA 0.118 4.674 4.556 0.000 0.000 0.256 90 H C -0.194 175.047 175.328 -0.145 0.000 1.049 90 H CA 0.093 56.147 56.048 0.011 0.000 1.202 90 H CB 0.555 30.348 29.762 0.052 0.000 1.497 90 H HN 0.016 nan 8.280 nan 0.000 0.503 91 W N 0.778 122.170 121.300 0.154 0.000 2.736 91 W HA 0.574 5.234 4.660 0.000 0.000 0.355 91 W C -0.273 176.304 176.519 0.096 0.000 1.102 91 W CA -0.453 56.971 57.345 0.131 0.000 1.164 91 W CB 1.361 30.903 29.460 0.138 0.000 1.422 91 W HN -0.264 nan 8.180 nan 0.000 0.572 92 I N 1.150 121.915 120.570 0.326 0.000 2.769 92 I HA 0.320 4.490 4.170 0.000 0.000 0.298 92 I C -0.639 175.618 176.117 0.234 0.000 1.128 92 I CA -0.904 60.524 61.300 0.212 0.000 1.031 92 I CB 2.080 40.152 38.000 0.120 0.000 1.235 92 I HN 0.229 nan 8.210 nan 0.000 0.423 93 T N 4.717 119.387 114.554 0.192 0.000 2.791 93 T HA 0.511 4.861 4.350 0.000 0.000 0.288 93 T C -0.266 174.522 174.700 0.147 0.000 0.999 93 T CA -0.356 61.838 62.100 0.157 0.000 0.952 93 T CB 1.315 70.267 68.868 0.140 0.000 0.938 93 T HN 0.202 nan 8.240 nan 0.000 0.444 94 V N 5.124 125.088 119.914 0.084 0.000 2.427 94 V HA 0.379 4.499 4.120 0.000 0.000 0.286 94 V C 0.174 176.282 176.094 0.024 0.000 1.034 94 V CA -1.027 61.316 62.300 0.072 0.000 0.893 94 V CB 1.664 33.508 31.823 0.034 0.000 0.982 94 V HN 0.661 nan 8.190 nan 0.000 0.452 95 L N 6.574 127.844 121.223 0.077 0.000 2.315 95 L HA 0.414 4.754 4.340 0.000 0.000 0.283 95 L C -0.314 176.543 176.870 -0.022 0.000 1.089 95 L CA 0.206 55.048 54.840 0.003 0.000 0.833 95 L CB 0.681 42.782 42.059 0.070 0.000 1.170 95 L HN 0.557 nan 8.230 nan 0.000 0.442 96 L N 5.754 126.935 121.223 -0.069 0.000 2.418 96 L HA 0.199 4.539 4.340 0.000 0.000 0.265 96 L C 0.859 177.707 176.870 -0.037 0.000 1.143 96 L CA -0.304 54.501 54.840 -0.059 0.000 0.809 96 L CB 0.358 42.365 42.059 -0.086 0.000 1.124 96 L HN 0.766 nan 8.230 nan 0.000 0.456 97 N N -0.013 118.675 118.700 -0.020 0.000 2.747 97 N HA -0.151 4.590 4.740 0.000 0.000 0.249 97 N C -0.197 175.307 175.510 -0.011 0.000 1.107 97 N CA 0.835 53.877 53.050 -0.012 0.000 0.707 97 N CB -1.119 37.360 38.487 -0.014 0.000 1.054 97 N HN 0.891 nan 8.380 nan 0.000 0.555 98 G N -0.433 108.363 108.800 -0.007 0.000 3.013 98 G HA2 0.618 4.578 3.960 0.000 0.000 0.278 98 G HA3 0.618 4.578 3.960 0.000 0.000 0.278 98 G C -1.389 173.512 174.900 0.003 0.000 1.353 98 G CA -0.778 44.327 45.100 0.009 0.000 1.043 98 G HN -0.004 nan 8.290 nan 0.000 0.523 99 P HA 0.029 nan 4.420 nan 0.000 0.230 99 P C 0.530 177.820 177.300 -0.017 0.000 1.158 99 P CA 0.168 63.265 63.100 -0.005 0.000 0.769 99 P CB 0.441 32.139 31.700 -0.003 0.000 0.807 100 L N 1.171 122.384 121.223 -0.017 0.000 2.367 100 L HA 0.299 4.639 4.340 0.000 0.000 0.275 100 L C 0.742 177.581 176.870 -0.052 0.000 1.129 100 L CA 0.234 55.056 54.840 -0.031 0.000 0.839 100 L CB 0.670 42.716 42.059 -0.022 0.000 1.133 100 L HN -0.035 nan 8.230 nan 0.000 0.453 101 G N 3.063 111.825 108.800 -0.064 0.000 2.442 101 G HA2 0.319 4.279 3.960 0.000 0.000 0.249 101 G HA3 0.319 4.279 3.960 0.000 0.000 0.249 101 G C 0.933 175.735 174.900 -0.163 0.000 1.263 101 G CA 0.197 45.242 45.100 -0.091 0.000 0.846 101 G HN 0.980 nan 8.290 nan 0.000 0.555 102 A N 2.171 124.862 122.820 -0.216 0.000 1.948 102 A HA -0.132 4.188 4.320 0.000 0.000 0.220 102 A C 2.235 179.397 177.584 -0.704 0.000 1.177 102 A CA 2.111 53.879 52.037 -0.449 0.000 0.636 102 A CB -0.373 18.407 19.000 -0.367 0.000 0.815 102 A HN 0.692 nan 8.150 nan 0.000 0.449 103 K N -0.582 119.599 120.400 -0.365 0.000 2.002 103 K HA -0.235 4.085 4.320 0.000 0.000 0.209 103 K C 2.105 178.616 176.600 -0.149 0.000 1.048 103 K CA 1.814 57.971 56.287 -0.216 0.000 0.930 103 K CB -0.177 32.282 32.500 -0.069 0.000 0.714 103 K HN 0.406 nan 8.250 nan 0.000 0.438 104 E N 1.017 121.148 120.200 -0.115 0.000 2.118 104 E HA -0.165 4.185 4.350 0.000 0.000 0.195 104 E C 1.772 178.338 176.600 -0.056 0.000 0.992 104 E CA 1.408 57.773 56.400 -0.059 0.000 0.804 104 E CB -0.171 29.499 29.700 -0.050 0.000 0.741 104 E HN 0.424 nan 8.360 nan 0.000 0.458 105 I N -0.389 120.105 120.570 -0.126 0.000 2.252 105 I HA -0.250 3.921 4.170 0.000 0.000 0.245 105 I C 2.092 178.197 176.117 -0.021 0.000 1.102 105 I CA 1.369 62.620 61.300 -0.082 0.000 1.385 105 I CB -0.385 37.539 38.000 -0.126 0.000 1.064 105 I HN 0.271 nan 8.210 nan 0.000 0.414 106 H N 0.143 119.142 119.070 -0.117 0.000 2.352 106 H HA -0.162 4.394 4.556 0.000 0.000 0.299 106 H C 2.568 177.926 175.328 0.050 0.000 1.097 106 H CA 1.522 57.476 56.048 -0.156 0.000 1.311 106 H CB 0.026 29.659 29.762 -0.214 0.000 1.377 106 H HN 0.388 nan 8.280 nan 0.000 0.504 107 S N 0.855 116.652 115.700 0.161 0.000 2.368 107 S HA -0.118 4.352 4.470 0.000 0.000 0.224 107 S C 2.122 176.801 174.600 0.133 0.000 1.029 107 S CA 0.765 59.048 58.200 0.139 0.000 0.988 107 S CB -0.574 62.677 63.200 0.085 0.000 0.838 107 S HN 0.293 nan 8.310 nan 0.000 0.462 108 L N 0.963 122.250 121.223 0.108 0.000 2.046 108 L HA -0.054 4.286 4.340 0.000 0.000 0.208 108 L C 2.587 179.551 176.870 0.157 0.000 1.077 108 L CA 0.929 55.831 54.840 0.104 0.000 0.747 108 L CB -0.637 41.468 42.059 0.077 0.000 0.896 108 L HN 0.296 nan 8.230 nan 0.000 0.432 109 I N -0.052 120.644 120.570 0.211 0.000 2.264 109 I HA -0.271 3.899 4.170 0.000 0.000 0.248 109 I C 2.562 178.836 176.117 0.262 0.000 1.111 109 I CA 1.426 62.900 61.300 0.290 0.000 1.382 109 I CB -0.965 37.267 38.000 0.386 0.000 1.060 109 I HN 0.330 nan 8.210 nan 0.000 0.418 110 E N 1.662 122.030 120.200 0.280 0.000 2.047 110 E HA -0.211 4.139 4.350 0.000 0.000 0.191 110 E C 1.684 178.413 176.600 0.215 0.000 0.987 110 E CA 1.619 58.188 56.400 0.281 0.000 0.799 110 E CB -0.139 29.715 29.700 0.256 0.000 0.752 110 E HN 0.348 nan 8.360 nan 0.000 0.449 111 D N -0.635 119.858 120.400 0.155 0.000 2.123 111 D HA -0.151 4.489 4.640 0.000 0.000 0.196 111 D C 1.912 178.261 176.300 0.082 0.000 0.992 111 D CA 1.531 55.592 54.000 0.101 0.000 0.833 111 D CB -0.555 40.285 40.800 0.066 0.000 0.954 111 D HN 0.141 nan 8.370 nan 0.000 0.455 112 S N -1.197 114.565 115.700 0.104 0.000 2.383 112 S HA -0.149 4.321 4.470 0.000 0.000 0.227 112 S C 1.761 176.451 174.600 0.149 0.000 1.026 112 S CA 0.520 58.774 58.200 0.090 0.000 0.981 112 S CB -0.412 62.887 63.200 0.165 0.000 0.818 112 S HN 0.232 nan 8.310 nan 0.000 0.472 113 F N 2.336 122.238 119.950 -0.080 0.000 2.075 113 F HA -0.047 4.480 4.527 0.000 0.000 0.297 113 F C 2.557 178.339 175.800 -0.031 0.000 1.113 113 F CA 1.751 59.557 58.000 -0.323 0.000 1.218 113 F CB -0.539 38.051 39.000 -0.683 0.000 0.984 113 F HN 0.189 nan 8.300 nan 0.000 0.472 114 Q N -0.171 119.664 119.800 0.058 0.000 2.167 114 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 114 Q C 2.279 178.240 176.000 -0.065 0.000 0.970 114 Q CA 0.681 56.476 55.803 -0.013 0.000 0.855 114 Q CB -0.763 28.018 28.738 0.072 0.000 0.911 114 Q HN 0.355 nan 8.270 nan 0.000 0.438 115 L N 1.128 122.330 121.223 -0.034 0.000 2.465 115 L HA -0.046 4.294 4.340 0.000 0.000 0.224 115 L C 1.137 177.969 176.870 -0.064 0.000 1.145 115 L CA 1.694 56.505 54.840 -0.048 0.000 0.834 115 L CB -0.628 41.398 42.059 -0.055 0.000 0.944 115 L HN 0.284 nan 8.230 nan 0.000 0.451 116 T N -4.172 110.339 114.554 -0.071 0.000 3.145 116 T HA 0.182 4.532 4.350 0.000 0.000 0.281 116 T C 1.058 175.529 174.700 -0.382 0.000 1.003 116 T CA -0.568 61.493 62.100 -0.064 0.000 0.901 116 T CB 0.704 69.689 68.868 0.194 0.000 1.112 116 T HN -0.076 nan 8.240 nan 0.000 0.535 117 R N 0.000 120.214 120.500 -0.477 0.000 2.786 117 R HA 0.000 4.340 4.340 0.000 0.000 0.208 117 R CA 0.000 55.697 56.100 -0.672 0.000 0.921 117 R CB 0.000 30.074 30.300 -0.376 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535