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 3p5j_1_C DATA FIRST_RESID 14 DATA SEQUENCE IHLRPGSLRG AAPAKLHLLP CDVLVSRPAP VDRFFTPAVR HDADGLQASF DATA SEQUENCE RGRGLRGEEV AVPPGFAGFV MVTXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXRLIG ATGSFSHFTL WGLETVPGPD AKVHRALGWP SLAAAIHAQ 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 14 I HA 0.000 nan 4.170 nan 0.000 0.288 14 I C 0.000 176.107 176.117 -0.016 0.000 1.063 14 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 14 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 15 H N 5.143 124.201 119.070 -0.020 0.000 2.930 15 H HA 0.974 5.532 4.556 0.004 0.000 0.371 15 H C -2.033 173.274 175.328 -0.034 0.000 1.169 15 H CA -0.899 55.133 56.048 -0.027 0.000 1.157 15 H CB 2.933 32.681 29.762 -0.024 0.000 1.789 15 H HN 0.713 nan 8.280 nan 0.000 0.547 16 L N 3.335 124.530 121.223 -0.046 0.000 2.614 16 L HA 0.365 4.708 4.340 0.004 0.000 0.264 16 L C 0.258 177.084 176.870 -0.074 0.000 0.940 16 L CA -0.646 54.159 54.840 -0.058 0.000 0.903 16 L CB 1.538 43.559 42.059 -0.063 0.000 1.306 16 L HN 1.151 nan 8.230 nan 0.000 0.410 17 R N 4.421 124.881 120.500 -0.066 0.000 2.862 17 R HA 0.119 4.461 4.340 0.004 0.000 0.267 17 R C -1.765 174.478 176.300 -0.095 0.000 0.995 17 R CA -0.608 55.451 56.100 -0.068 0.000 1.140 17 R CB -0.317 29.951 30.300 -0.052 0.000 1.031 17 R HN 0.402 nan 8.270 nan 0.000 0.459 18 P HA -0.002 nan 4.420 nan 0.000 0.245 18 P C 1.030 178.269 177.300 -0.102 0.000 1.212 18 P CA 0.935 63.968 63.100 -0.112 0.000 0.774 18 P CB 0.016 31.666 31.700 -0.084 0.000 0.999 19 G N 0.898 109.652 108.800 -0.078 0.000 2.446 19 G HA2 -0.248 3.714 3.960 0.004 0.000 0.217 19 G HA3 -0.248 3.714 3.960 0.004 0.000 0.217 19 G C 1.679 176.541 174.900 -0.065 0.000 1.168 19 G CA 0.845 45.910 45.100 -0.058 0.000 0.771 19 G HN 0.252 nan 8.290 nan 0.000 0.551 20 S N 0.194 115.841 115.700 -0.089 0.000 2.387 20 S HA -0.005 4.467 4.470 0.004 0.000 0.226 20 S C 2.234 176.747 174.600 -0.145 0.000 1.026 20 S CA 0.646 58.789 58.200 -0.094 0.000 0.972 20 S CB -0.177 62.962 63.200 -0.102 0.000 0.814 20 S HN 0.177 nan 8.310 nan 0.000 0.477 21 L N 1.911 122.979 121.223 -0.259 0.000 2.005 21 L HA -0.098 4.244 4.340 0.004 0.000 0.207 21 L C 3.043 179.844 176.870 -0.115 0.000 1.072 21 L CA 2.123 56.694 54.840 -0.448 0.000 0.744 21 L CB -0.920 40.813 42.059 -0.542 0.000 0.895 21 L HN 0.322 nan 8.230 nan 0.000 0.433 22 R N -0.199 120.265 120.500 -0.061 0.000 2.096 22 R HA 0.058 4.401 4.340 0.004 0.000 0.235 22 R C 1.874 178.191 176.300 0.030 0.000 1.127 22 R CA 1.434 57.537 56.100 0.005 0.000 0.968 22 R CB -1.900 28.392 30.300 -0.013 0.000 0.861 22 R HN 0.494 nan 8.270 nan 0.000 0.440 23 G N -0.773 108.036 108.800 0.015 0.000 3.707 23 G HA2 0.500 4.462 3.960 0.004 0.000 0.286 23 G HA3 0.500 4.462 3.960 0.004 0.000 0.286 23 G C 0.252 175.180 174.900 0.047 0.000 1.112 23 G CA 0.391 45.507 45.100 0.028 0.000 0.861 23 G HN 0.822 nan 8.290 nan 0.000 0.534 24 A N 0.498 123.370 122.820 0.086 0.000 2.366 24 A HA 0.763 5.085 4.320 0.004 0.000 0.272 24 A C 0.726 178.376 177.584 0.110 0.000 1.135 24 A CA 0.167 52.276 52.037 0.119 0.000 0.804 24 A CB 0.594 19.731 19.000 0.229 0.000 1.064 24 A HN 0.876 nan 8.150 nan 0.000 0.499 25 A N 4.167 127.039 122.820 0.087 0.000 2.340 25 A HA 0.661 4.984 4.320 0.004 0.000 0.268 25 A C -2.391 175.238 177.584 0.075 0.000 1.100 25 A CA -1.588 50.492 52.037 0.071 0.000 0.803 25 A CB -0.353 18.681 19.000 0.058 0.000 1.043 25 A HN 0.637 nan 8.150 nan 0.000 0.488 26 P HA 0.257 nan 4.420 nan 0.000 0.265 26 P C -0.498 176.843 177.300 0.068 0.000 1.187 26 P CA 0.648 63.782 63.100 0.056 0.000 0.766 26 P CB 0.618 32.345 31.700 0.045 0.000 0.820 27 A N 2.251 125.117 122.820 0.077 0.000 2.435 27 A HA 0.662 4.984 4.320 0.004 0.000 0.304 27 A C -0.783 176.816 177.584 0.024 0.000 1.064 27 A CA -0.647 51.429 52.037 0.066 0.000 0.727 27 A CB 1.319 20.374 19.000 0.091 0.000 1.284 27 A HN 0.330 nan 8.150 nan 0.000 0.415 28 K N 1.545 121.952 120.400 0.013 0.000 2.293 28 K HA 0.661 4.984 4.320 0.004 0.000 0.267 28 K C -1.744 174.802 176.600 -0.090 0.000 1.010 28 K CA -0.111 56.164 56.287 -0.020 0.000 0.875 28 K CB 0.371 32.910 32.500 0.066 0.000 1.106 28 K HN 0.477 nan 8.250 nan 0.000 0.450 29 L N 4.814 125.906 121.223 -0.219 0.000 2.346 29 L HA 0.471 4.814 4.340 0.004 0.000 0.276 29 L C -0.502 176.209 176.870 -0.265 0.000 1.006 29 L CA -0.446 54.238 54.840 -0.261 0.000 0.817 29 L CB 1.731 43.486 42.059 -0.507 0.000 1.272 29 L HN 0.663 nan 8.230 nan 0.000 0.421 30 H N 3.556 122.667 119.070 0.069 0.000 2.589 30 H HA 0.415 4.974 4.556 0.004 0.000 0.351 30 H C -1.214 174.183 175.328 0.115 0.000 1.074 30 H CA -0.805 55.383 56.048 0.233 0.000 1.203 30 H CB 2.805 32.717 29.762 0.251 0.000 1.558 30 H HN 0.294 nan 8.280 nan 0.000 0.522 31 L N 4.853 126.274 121.223 0.330 0.000 2.283 31 L HA 0.281 4.624 4.340 0.004 0.000 0.281 31 L C -0.769 176.233 176.870 0.219 0.000 1.033 31 L CA -0.283 54.657 54.840 0.167 0.000 0.848 31 L CB 0.022 42.164 42.059 0.139 0.000 1.226 31 L HN 0.441 nan 8.230 nan 0.000 0.429 32 L N 6.855 128.115 121.223 0.061 0.000 2.426 32 L HA 0.330 4.673 4.340 0.004 0.000 0.271 32 L C -1.190 175.691 176.870 0.018 0.000 1.169 32 L CA -1.311 53.515 54.840 -0.022 0.000 0.836 32 L CB 0.351 42.226 42.059 -0.306 0.000 1.112 32 L HN 0.521 nan 8.230 nan 0.000 0.465 33 P HA 0.067 nan 4.420 nan 0.000 0.253 33 P C -0.672 176.644 177.300 0.028 0.000 1.508 33 P CA -0.086 63.049 63.100 0.060 0.000 0.883 33 P CB -0.270 31.489 31.700 0.099 0.000 1.519 34 C N -2.868 116.424 119.300 -0.014 0.000 3.170 34 C HA 0.661 5.123 4.460 0.004 0.000 0.319 34 C C -1.078 173.890 174.990 -0.036 0.000 1.260 34 C CA -1.033 57.982 59.018 -0.004 0.000 1.374 34 C CB 1.512 29.276 27.740 0.040 0.000 1.739 34 C HN 0.044 nan 8.230 nan 0.000 0.479 35 D N 1.564 121.958 120.400 -0.010 0.000 2.373 35 D HA 0.481 5.123 4.640 0.004 0.000 0.227 35 D C -0.252 176.046 176.300 -0.003 0.000 1.091 35 D CA -0.210 53.777 54.000 -0.021 0.000 0.840 35 D CB 1.664 42.456 40.800 -0.014 0.000 1.060 35 D HN 0.564 nan 8.370 nan 0.000 0.502 36 V N 6.654 126.556 119.914 -0.020 0.000 2.338 36 V HA 0.051 4.173 4.120 0.004 0.000 0.255 36 V C 1.924 178.013 176.094 -0.008 0.000 1.082 36 V CA -0.268 62.038 62.300 0.010 0.000 0.951 36 V CB 0.272 32.105 31.823 0.017 0.000 1.102 36 V HN 0.597 nan 8.190 nan 0.000 0.489 37 L N 3.680 124.902 121.223 -0.002 0.000 2.357 37 L HA -0.114 4.228 4.340 0.004 0.000 0.220 37 L C 0.634 177.497 176.870 -0.012 0.000 1.123 37 L CA 1.109 55.944 54.840 -0.008 0.000 0.782 37 L CB -0.370 41.686 42.059 -0.005 0.000 0.910 37 L HN 0.451 nan 8.230 nan 0.000 0.442 38 V N -0.948 118.958 119.914 -0.013 0.000 2.540 38 V HA 0.228 4.350 4.120 0.004 0.000 0.302 38 V C 0.120 176.203 176.094 -0.018 0.000 1.035 38 V CA -0.571 61.720 62.300 -0.014 0.000 0.873 38 V CB 1.950 33.765 31.823 -0.013 0.000 0.992 38 V HN -0.023 nan 8.190 nan 0.000 0.428 39 S N 5.256 120.945 115.700 -0.018 0.000 2.528 39 S HA 0.708 5.181 4.470 0.004 0.000 0.277 39 S C -0.084 174.507 174.600 -0.016 0.000 1.297 39 S CA -0.383 57.805 58.200 -0.020 0.000 1.052 39 S CB 0.441 63.630 63.200 -0.018 0.000 0.917 39 S HN 0.682 nan 8.310 nan 0.000 0.492 40 R N 1.086 121.577 120.500 -0.016 0.000 2.765 40 R HA 0.321 4.663 4.340 0.004 0.000 0.277 40 R C -2.932 173.362 176.300 -0.009 0.000 1.028 40 R CA -1.225 54.868 56.100 -0.012 0.000 0.860 40 R CB 0.556 30.846 30.300 -0.015 0.000 1.270 40 R HN 0.426 nan 8.270 nan 0.000 0.484 41 P HA 0.509 nan 4.420 nan 0.000 0.274 41 P C -1.675 175.628 177.300 0.005 0.000 1.237 41 P CA -0.601 62.503 63.100 0.007 0.000 0.793 41 P CB 1.051 32.760 31.700 0.015 0.000 0.977 42 A N 1.756 124.586 122.820 0.016 0.000 2.547 42 A HA 0.583 4.906 4.320 0.004 0.000 0.297 42 A C -2.676 174.948 177.584 0.067 0.000 1.056 42 A CA -1.029 51.019 52.037 0.018 0.000 0.688 42 A CB 0.882 19.878 19.000 -0.008 0.000 1.282 42 A HN 0.456 nan 8.150 nan 0.000 0.400 43 P HA 0.273 nan 4.420 nan 0.000 0.220 43 P C 0.975 178.432 177.300 0.261 0.000 1.806 43 P CA -0.174 63.049 63.100 0.205 0.000 0.976 43 P CB -0.054 31.833 31.700 0.313 0.000 1.952 44 V N 0.295 120.316 119.914 0.180 0.000 2.278 44 V HA -0.291 3.831 4.120 0.004 0.000 0.251 44 V C 1.688 177.926 176.094 0.239 0.000 1.062 44 V CA 2.140 64.563 62.300 0.205 0.000 1.038 44 V CB -0.805 31.105 31.823 0.145 0.000 0.646 44 V HN 0.288 nan 8.190 nan 0.000 0.447 45 D N -1.072 119.437 120.400 0.181 0.000 2.350 45 D HA -0.098 4.545 4.640 0.004 0.000 0.216 45 D C 2.206 178.561 176.300 0.093 0.000 0.968 45 D CA 0.859 54.942 54.000 0.138 0.000 0.894 45 D CB -0.121 40.746 40.800 0.112 0.000 0.909 45 D HN 0.446 nan 8.370 nan 0.000 0.520 46 R N -1.107 119.458 120.500 0.110 0.000 2.074 46 R HA 0.059 4.401 4.340 0.004 0.000 0.218 46 R C 1.668 177.874 176.300 -0.158 0.000 1.137 46 R CA 0.577 56.651 56.100 -0.043 0.000 0.998 46 R CB -0.007 30.255 30.300 -0.063 0.000 0.895 46 R HN 0.049 nan 8.270 nan 0.000 0.442 47 F N -0.869 119.120 119.950 0.066 0.000 2.222 47 F HA 0.093 4.622 4.527 0.004 0.000 0.285 47 F C 1.862 177.714 175.800 0.086 0.000 1.068 47 F CA 0.437 58.479 58.000 0.070 0.000 1.265 47 F CB -0.591 38.462 39.000 0.088 0.000 1.087 47 F HN -0.052 nan 8.300 nan 0.000 0.511 48 F N 1.374 121.421 119.950 0.162 0.000 1.999 48 F HA -0.178 4.352 4.527 0.004 0.000 0.293 48 F C 2.602 178.381 175.800 -0.035 0.000 1.173 48 F CA 2.222 60.220 58.000 -0.003 0.000 1.162 48 F CB -1.090 37.837 39.000 -0.121 0.000 0.981 48 F HN -0.132 nan 8.300 nan 0.000 0.479 49 T N 1.536 116.113 114.554 0.039 0.000 2.602 49 T HA -0.222 4.131 4.350 0.004 0.000 0.264 49 T C -0.633 174.026 174.700 -0.067 0.000 1.085 49 T CA 2.503 64.602 62.100 -0.001 0.000 1.164 49 T CB -1.808 67.136 68.868 0.126 0.000 0.860 49 T HN 0.197 nan 8.240 nan 0.000 0.442 50 P HA 0.232 nan 4.420 nan 0.000 0.239 50 P C 0.814 178.064 177.300 -0.084 0.000 1.184 50 P CA 0.635 63.705 63.100 -0.050 0.000 0.760 50 P CB -0.179 31.491 31.700 -0.049 0.000 0.884 51 A N -1.021 121.704 122.820 -0.158 0.000 2.044 51 A HA 0.094 4.416 4.320 0.004 0.000 0.213 51 A C 0.930 178.394 177.584 -0.200 0.000 1.169 51 A CA 0.214 52.142 52.037 -0.183 0.000 0.724 51 A CB -0.602 18.251 19.000 -0.245 0.000 0.840 51 A HN -0.008 nan 8.150 nan 0.000 0.463 52 V N 2.249 122.015 119.914 -0.247 0.000 2.673 52 V HA 0.214 4.336 4.120 0.004 0.000 0.303 52 V C 0.184 176.275 176.094 -0.006 0.000 1.046 52 V CA 0.242 62.467 62.300 -0.126 0.000 1.126 52 V CB -0.019 31.772 31.823 -0.054 0.000 0.934 52 V HN 0.448 nan 8.190 nan 0.000 0.487 53 R N 2.236 122.748 120.500 0.020 0.000 2.740 53 R HA 0.499 4.842 4.340 0.004 0.000 0.273 53 R C -0.838 175.467 176.300 0.007 0.000 0.998 53 R CA -0.747 55.394 56.100 0.068 0.000 0.900 53 R CB 1.807 32.140 30.300 0.055 0.000 1.223 53 R HN 0.784 nan 8.270 nan 0.000 0.466 54 H N 0.823 119.916 119.070 0.038 0.000 2.483 54 H HA 0.417 4.976 4.556 0.004 0.000 0.338 54 H C -0.442 174.896 175.328 0.017 0.000 1.152 54 H CA -0.245 55.818 56.048 0.025 0.000 1.264 54 H CB 1.960 31.730 29.762 0.013 0.000 1.510 54 H HN 0.628 nan 8.280 nan 0.000 0.530 55 D N -0.956 119.506 120.400 0.104 0.000 2.710 55 D HA 0.230 4.872 4.640 0.004 0.000 0.276 55 D C 0.579 176.902 176.300 0.038 0.000 1.267 55 D CA -0.445 53.592 54.000 0.062 0.000 0.772 55 D CB 0.305 41.131 40.800 0.043 0.000 1.299 55 D HN 0.405 nan 8.370 nan 0.000 0.421 56 A N 0.028 122.863 122.820 0.025 0.000 1.971 56 A HA -0.108 4.215 4.320 0.004 0.000 0.222 56 A C 0.245 177.829 177.584 -0.000 0.000 1.182 56 A CA 2.140 54.184 52.037 0.011 0.000 0.649 56 A CB -1.141 17.864 19.000 0.007 0.000 0.818 56 A HN 0.673 nan 8.150 nan 0.000 0.458 57 D N -1.757 118.642 120.400 -0.003 0.000 2.464 57 D HA 0.484 5.127 4.640 0.004 0.000 0.243 57 D C 0.754 177.037 176.300 -0.029 0.000 1.104 57 D CA 0.195 54.185 54.000 -0.017 0.000 0.883 57 D CB 0.409 41.202 40.800 -0.012 0.000 1.050 57 D HN 0.581 nan 8.370 nan 0.000 0.524 58 G N 1.385 110.154 108.800 -0.052 0.000 2.578 58 G HA2 -0.242 3.721 3.960 0.004 0.000 0.284 58 G HA3 -0.242 3.721 3.960 0.004 0.000 0.284 58 G C -0.452 174.381 174.900 -0.111 0.000 1.283 58 G CA -0.062 44.975 45.100 -0.103 0.000 0.944 58 G HN 0.543 nan 8.290 nan 0.000 0.558 59 L N 0.192 121.310 121.223 -0.175 0.000 2.322 59 L HA 0.702 5.045 4.340 0.004 0.000 0.269 59 L C 0.386 177.315 176.870 0.098 0.000 1.012 59 L CA -0.723 54.041 54.840 -0.128 0.000 0.815 59 L CB 2.032 43.956 42.059 -0.225 0.000 1.295 59 L HN 0.946 nan 8.230 nan 0.000 0.438 60 Q N 1.316 121.216 119.800 0.167 0.000 2.353 60 Q HA 0.930 5.272 4.340 0.004 0.000 0.268 60 Q C -1.351 174.733 176.000 0.141 0.000 1.045 60 Q CA -0.832 55.110 55.803 0.233 0.000 0.811 60 Q CB 2.699 31.506 28.738 0.115 0.000 1.305 60 Q HN 0.743 nan 8.270 nan 0.000 0.447 61 A N 1.545 124.370 122.820 0.008 0.000 2.568 61 A HA 0.888 5.210 4.320 0.004 0.000 0.291 61 A C -1.239 176.203 177.584 -0.238 0.000 1.159 61 A CA -0.248 51.580 52.037 -0.347 0.000 0.679 61 A CB 1.647 20.033 19.000 -1.024 0.000 1.285 61 A HN 1.110 nan 8.150 nan 0.000 0.428 62 S N -0.840 114.734 115.700 -0.209 0.000 2.564 62 S HA 0.840 5.312 4.470 0.004 0.000 0.274 62 S C -1.287 173.417 174.600 0.174 0.000 1.124 62 S CA -0.493 57.703 58.200 -0.007 0.000 0.869 62 S CB 1.611 64.811 63.200 -0.001 0.000 1.105 62 S HN 1.682 nan 8.310 nan 0.000 0.472 63 F N 2.198 122.147 119.950 -0.001 0.000 2.574 63 F HA 0.579 5.108 4.527 0.004 0.000 0.313 63 F C 0.351 176.142 175.800 -0.015 0.000 1.130 63 F CA -0.627 57.376 58.000 0.005 0.000 0.936 63 F CB 1.500 40.476 39.000 -0.041 0.000 1.219 63 F HN 0.752 nan 8.300 nan 0.000 0.445 64 R N 3.799 123.943 120.500 -0.593 0.000 3.387 64 R HA -0.204 4.138 4.340 0.004 0.000 0.254 64 R C 0.960 177.164 176.300 -0.160 0.000 1.006 64 R CA 1.012 56.853 56.100 -0.432 0.000 0.677 64 R CB -2.239 27.764 30.300 -0.496 0.000 1.063 64 R HN 1.618 nan 8.270 nan 0.000 0.453 65 G N -0.558 108.188 108.800 -0.090 0.000 2.168 65 G HA2 -0.381 3.581 3.960 0.004 0.000 0.263 65 G HA3 -0.381 3.581 3.960 0.004 0.000 0.263 65 G C 0.143 175.042 174.900 -0.002 0.000 0.977 65 G CA 0.731 45.810 45.100 -0.034 0.000 0.659 65 G HN 0.484 nan 8.290 nan 0.000 0.533 66 R N 0.087 120.601 120.500 0.024 0.000 2.460 66 R HA 0.560 4.903 4.340 0.004 0.000 0.303 66 R C 0.631 176.971 176.300 0.067 0.000 0.968 66 R CA -0.272 55.859 56.100 0.051 0.000 0.889 66 R CB 1.480 31.822 30.300 0.070 0.000 1.123 66 R HN 0.259 nan 8.270 nan 0.000 0.455 67 G N 3.470 112.307 108.800 0.060 0.000 2.358 67 G HA2 0.350 4.313 3.960 0.004 0.000 0.273 67 G HA3 0.350 4.313 3.960 0.004 0.000 0.273 67 G C -0.221 174.741 174.900 0.103 0.000 1.215 67 G CA -0.405 44.736 45.100 0.068 0.000 0.910 67 G HN 0.314 nan 8.290 nan 0.000 0.467 68 L N 2.693 123.992 121.223 0.125 0.000 2.330 68 L HA 0.691 5.034 4.340 0.004 0.000 0.271 68 L C 0.002 177.078 176.870 0.344 0.000 1.013 68 L CA -1.193 53.786 54.840 0.232 0.000 0.816 68 L CB 1.989 44.145 42.059 0.162 0.000 1.287 68 L HN 0.299 nan 8.230 nan 0.000 0.435 69 R N 1.171 121.921 120.500 0.417 0.000 2.532 69 R HA 0.612 4.955 4.340 0.004 0.000 0.297 69 R C -0.396 176.028 176.300 0.207 0.000 0.984 69 R CA -0.589 55.690 56.100 0.298 0.000 0.884 69 R CB 1.936 32.322 30.300 0.144 0.000 1.182 69 R HN 0.828 nan 8.270 nan 0.000 0.442 70 G N 0.294 109.003 108.800 -0.152 0.000 2.932 70 G HA2 0.643 4.606 3.960 0.004 0.000 0.283 70 G HA3 0.643 4.606 3.960 0.004 0.000 0.283 70 G C -1.174 173.429 174.900 -0.494 0.000 1.336 70 G CA -0.288 44.340 45.100 -0.787 0.000 1.056 70 G HN 0.450 nan 8.290 nan 0.000 0.522 71 E N -0.863 119.008 120.200 -0.548 0.000 2.431 71 E HA 0.246 4.599 4.350 0.004 0.000 0.287 71 E C -1.702 174.683 176.600 -0.358 0.000 1.032 71 E CA -0.598 55.600 56.400 -0.336 0.000 0.839 71 E CB 2.102 31.685 29.700 -0.194 0.000 1.218 71 E HN 0.277 nan 8.360 nan 0.000 0.424 72 E N 1.795 121.827 120.200 -0.279 0.000 2.259 72 E HA 0.334 4.686 4.350 0.004 0.000 0.281 72 E C -1.284 175.152 176.600 -0.274 0.000 1.037 72 E CA -0.221 56.015 56.400 -0.273 0.000 0.854 72 E CB 1.444 31.001 29.700 -0.239 0.000 1.051 72 E HN 0.250 nan 8.360 nan 0.000 0.409 73 V N 3.507 123.171 119.914 -0.418 0.000 2.448 73 V HA 0.655 4.777 4.120 0.004 0.000 0.295 73 V C 0.035 175.962 176.094 -0.277 0.000 1.025 73 V CA -0.928 61.115 62.300 -0.428 0.000 0.859 73 V CB 1.549 32.907 31.823 -0.775 0.000 0.988 73 V HN 0.827 nan 8.190 nan 0.000 0.431 74 A N 4.422 127.197 122.820 -0.076 0.000 2.316 74 A HA 0.698 5.020 4.320 0.004 0.000 0.284 74 A C -0.090 177.567 177.584 0.120 0.000 1.115 74 A CA -0.393 51.678 52.037 0.057 0.000 0.812 74 A CB 0.849 19.876 19.000 0.045 0.000 1.064 74 A HN 0.669 nan 8.150 nan 0.000 0.489 75 V N 3.802 123.827 119.914 0.185 0.000 2.655 75 V HA 0.124 4.247 4.120 0.004 0.000 0.300 75 V C -1.761 174.399 176.094 0.110 0.000 1.044 75 V CA -0.708 61.701 62.300 0.181 0.000 1.095 75 V CB 0.466 32.352 31.823 0.105 0.000 0.952 75 V HN 0.826 nan 8.190 nan 0.000 0.485 76 P HA 0.041 nan 4.420 nan 0.000 0.266 76 P C -2.444 174.908 177.300 0.086 0.000 1.186 76 P CA -0.610 62.497 63.100 0.011 0.000 0.767 76 P CB -0.321 31.264 31.700 -0.192 0.000 0.820 77 P HA -0.002 nan 4.420 nan 0.000 0.268 77 P C 0.775 178.174 177.300 0.165 0.000 1.205 77 P CA 0.772 63.924 63.100 0.086 0.000 0.771 77 P CB 0.270 31.999 31.700 0.049 0.000 0.858 78 G N 1.030 109.912 108.800 0.136 0.000 2.155 78 G HA2 -0.262 3.701 3.960 0.004 0.000 0.257 78 G HA3 -0.262 3.701 3.960 0.004 0.000 0.257 78 G C -0.268 174.719 174.900 0.146 0.000 0.983 78 G CA -0.176 45.001 45.100 0.127 0.000 0.676 78 G HN 0.468 nan 8.290 nan 0.000 0.528 79 F N 0.163 120.088 119.950 -0.042 0.000 2.579 79 F HA 0.747 5.276 4.527 0.003 0.000 0.324 79 F C 0.370 176.098 175.800 -0.119 0.000 1.058 79 F CA -0.320 57.645 58.000 -0.058 0.000 0.944 79 F CB 2.312 41.287 39.000 -0.042 0.000 1.245 79 F HN 0.316 nan 8.300 nan 0.000 0.477 80 A N 0.985 123.747 122.820 -0.097 0.000 2.393 80 A HA 0.727 5.050 4.320 0.004 0.000 0.306 80 A C -0.638 176.578 177.584 -0.613 0.000 1.050 80 A CA -0.591 51.225 52.037 -0.369 0.000 0.724 80 A CB 1.118 19.894 19.000 -0.372 0.000 1.248 80 A HN 0.899 nan 8.150 nan 0.000 0.424 81 G N 0.558 108.727 108.800 -1.051 0.000 2.332 81 G HA2 0.614 4.577 3.960 0.004 0.000 0.310 81 G HA3 0.614 4.577 3.960 0.004 0.000 0.310 81 G C -1.056 172.877 174.900 -1.611 0.000 1.123 81 G CA -0.196 43.907 45.100 -1.662 0.000 0.873 81 G HN 0.386 nan 8.290 nan 0.000 0.460 82 F N 0.687 120.386 119.950 -0.418 0.000 2.588 82 F HA 0.495 5.025 4.527 0.004 0.000 0.310 82 F C -0.134 175.780 175.800 0.190 0.000 1.082 82 F CA -0.970 57.002 58.000 -0.047 0.000 0.929 82 F CB 2.638 41.607 39.000 -0.051 0.000 1.254 82 F HN 0.286 nan 8.300 nan 0.000 0.455 83 V N 3.532 123.672 119.914 0.376 0.000 2.398 83 V HA 0.539 4.661 4.120 0.004 0.000 0.286 83 V C -0.389 175.804 176.094 0.165 0.000 1.026 83 V CA -0.508 61.934 62.300 0.237 0.000 0.868 83 V CB 1.497 33.423 31.823 0.172 0.000 0.982 83 V HN 0.704 nan 8.190 nan 0.000 0.443 84 M N 5.088 124.755 119.600 0.111 0.000 2.326 84 M HA 0.636 5.119 4.480 0.004 0.000 0.306 84 M C -1.124 175.199 176.300 0.038 0.000 1.054 84 M CA -0.423 54.913 55.300 0.061 0.000 0.922 84 M CB 2.358 34.985 32.600 0.045 0.000 1.632 84 M HN 0.398 nan 8.290 nan 0.000 0.436 85 V N 1.851 121.780 119.914 0.024 0.000 2.628 85 V HA 0.538 4.660 4.120 0.004 0.000 0.306 85 V C 0.224 176.321 176.094 0.006 0.000 1.045 85 V CA -0.737 61.572 62.300 0.015 0.000 0.905 85 V CB 2.075 33.908 31.823 0.016 0.000 0.997 85 V HN 0.874 nan 8.190 nan 0.000 0.436 121 L N -1.065 120.151 121.223 -0.011 0.000 2.549 121 L HA 0.995 5.337 4.340 0.004 0.000 0.259 121 L C -0.100 176.761 176.870 -0.016 0.000 0.934 121 L CA -0.230 54.600 54.840 -0.016 0.000 0.865 121 L CB 0.953 43.002 42.059 -0.016 0.000 1.352 121 L HN 2.545 nan 8.230 nan 0.000 0.410 122 I N 1.390 121.947 120.570 -0.022 0.000 2.493 122 I HA 0.914 5.086 4.170 0.004 0.000 0.279 122 I C 0.391 176.487 176.117 -0.035 0.000 1.045 122 I CA -0.230 61.058 61.300 -0.021 0.000 1.106 122 I CB 1.323 39.314 38.000 -0.015 0.000 1.216 122 I HN 1.632 nan 8.210 nan 0.000 0.459 123 G N 3.482 112.264 108.800 -0.030 0.000 2.367 123 G HA2 0.776 4.738 3.960 0.004 0.000 0.314 123 G HA3 0.776 4.738 3.960 0.004 0.000 0.314 123 G C 0.280 175.162 174.900 -0.030 0.000 1.130 123 G CA 0.123 45.199 45.100 -0.042 0.000 0.864 123 G HN 2.037 nan 8.290 nan 0.000 0.486 124 A N 1.650 124.436 122.820 -0.056 0.000 2.451 124 A HA 0.474 4.796 4.320 0.004 0.000 0.266 124 A C 1.509 179.113 177.584 0.034 0.000 1.119 124 A CA 0.430 52.457 52.037 -0.017 0.000 0.786 124 A CB 0.224 19.158 19.000 -0.109 0.000 1.061 124 A HN 1.102 nan 8.150 nan 0.000 0.503 125 T N 0.886 115.482 114.554 0.069 0.000 3.010 125 T HA 0.377 4.730 4.350 0.004 0.000 0.252 125 T C 0.899 175.658 174.700 0.098 0.000 1.047 125 T CA 0.744 62.885 62.100 0.069 0.000 1.140 125 T CB -0.084 68.817 68.868 0.054 0.000 0.885 125 T HN 1.056 nan 8.240 nan 0.000 0.464 126 G N 0.563 109.450 108.800 0.144 0.000 2.630 126 G HA2 0.552 4.515 3.960 0.004 0.000 0.296 126 G HA3 0.552 4.515 3.960 0.004 0.000 0.296 126 G C -1.292 173.751 174.900 0.239 0.000 1.285 126 G CA -0.497 44.702 45.100 0.165 0.000 0.958 126 G HN 0.626 nan 8.290 nan 0.000 0.479 127 S N -0.752 115.055 115.700 0.179 0.000 2.571 127 S HA 0.812 5.284 4.470 0.004 0.000 0.284 127 S C -0.937 173.686 174.600 0.039 0.000 1.128 127 S CA -0.841 57.389 58.200 0.050 0.000 0.970 127 S CB 0.946 64.172 63.200 0.043 0.000 1.039 127 S HN 1.376 nan 8.310 nan 0.000 0.485 128 F N 1.204 121.018 119.950 -0.227 0.000 2.613 128 F HA 0.831 5.360 4.527 0.004 0.000 0.314 128 F C 0.459 176.107 175.800 -0.252 0.000 1.075 128 F CA -0.553 57.307 58.000 -0.233 0.000 0.945 128 F CB 1.618 40.508 39.000 -0.184 0.000 1.310 128 F HN 0.537 nan 8.300 nan 0.000 0.467 129 S N -1.047 114.562 115.700 -0.151 0.000 2.666 129 S HA 0.373 4.846 4.470 0.004 0.000 0.239 129 S C -0.560 174.115 174.600 0.125 0.000 1.031 129 S CA 0.408 58.548 58.200 -0.099 0.000 1.015 129 S CB -0.947 62.227 63.200 -0.044 0.000 0.981 129 S HN 1.150 nan 8.310 nan 0.000 0.547 130 H N -0.677 118.584 119.070 0.318 0.000 2.987 130 H HA 0.688 5.246 4.556 0.004 0.000 0.316 130 H C -1.082 174.428 175.328 0.304 0.000 1.380 130 H CA -1.521 54.677 56.048 0.249 0.000 1.160 130 H CB 0.158 29.959 29.762 0.064 0.000 1.865 130 H HN 0.240 nan 8.280 nan 0.000 0.521 131 F N -1.591 118.466 119.950 0.178 0.000 2.662 131 F HA 0.757 5.286 4.527 0.004 0.000 0.312 131 F C -1.342 174.425 175.800 -0.055 0.000 1.113 131 F CA -1.053 56.929 58.000 -0.030 0.000 0.951 131 F CB 1.724 40.593 39.000 -0.219 0.000 1.344 131 F HN 0.629 nan 8.300 nan 0.000 0.462 132 T N 3.367 117.932 114.554 0.019 0.000 2.771 132 T HA 0.482 4.835 4.350 0.004 0.000 0.291 132 T C -0.895 173.739 174.700 -0.109 0.000 0.954 132 T CA -0.238 61.755 62.100 -0.178 0.000 1.045 132 T CB 1.018 69.813 68.868 -0.121 0.000 0.917 132 T HN 0.690 nan 8.240 nan 0.000 0.484 133 L N 4.905 125.918 121.223 -0.351 0.000 2.277 133 L HA 0.570 4.912 4.340 0.004 0.000 0.284 133 L C -1.401 175.315 176.870 -0.256 0.000 1.028 133 L CA -0.624 54.124 54.840 -0.154 0.000 0.835 133 L CB 0.251 42.193 42.059 -0.195 0.000 1.215 133 L HN 0.634 nan 8.230 nan 0.000 0.425 134 W N 3.990 125.356 121.300 0.111 0.000 2.376 134 W HA 0.704 5.366 4.660 0.004 0.000 0.322 134 W C 0.704 177.261 176.519 0.063 0.000 1.160 134 W CA -0.208 57.196 57.345 0.098 0.000 1.218 134 W CB 1.730 31.267 29.460 0.127 0.000 1.205 134 W HN 0.735 nan 8.180 nan 0.000 0.559 135 G N 2.019 111.005 108.800 0.310 0.000 2.569 135 G HA2 0.661 4.624 3.960 0.004 0.000 0.300 135 G HA3 0.661 4.624 3.960 0.004 0.000 0.300 135 G C -2.007 173.019 174.900 0.210 0.000 1.269 135 G CA -1.154 44.064 45.100 0.197 0.000 0.959 135 G HN 0.491 nan 8.290 nan 0.000 0.478 136 L N 0.600 121.910 121.223 0.145 0.000 2.305 136 L HA 0.309 4.652 4.340 0.004 0.000 0.281 136 L C 1.493 178.427 176.870 0.107 0.000 1.085 136 L CA 0.144 55.058 54.840 0.124 0.000 0.813 136 L CB 1.041 43.156 42.059 0.093 0.000 1.157 136 L HN 1.042 nan 8.230 nan 0.000 0.436 137 E N 1.250 121.513 120.200 0.105 0.000 4.985 137 E HA -0.353 4.000 4.350 0.004 0.000 0.192 137 E C 0.194 176.841 176.600 0.079 0.000 1.005 137 E CA 1.901 58.351 56.400 0.083 0.000 1.524 137 E CB -0.582 29.155 29.700 0.062 0.000 1.766 137 E HN 0.885 nan 8.360 nan 0.000 0.347 138 T N -0.341 114.261 114.554 0.080 0.000 2.921 138 T HA 0.574 4.926 4.350 0.004 0.000 0.297 138 T C -0.140 174.602 174.700 0.071 0.000 1.013 138 T CA -0.232 61.907 62.100 0.065 0.000 0.990 138 T CB 1.324 70.221 68.868 0.048 0.000 1.023 138 T HN 0.137 nan 8.240 nan 0.000 0.447 139 V N 4.077 124.025 119.914 0.057 0.000 2.681 139 V HA 0.124 4.246 4.120 0.004 0.000 0.306 139 V C -1.887 174.239 176.094 0.052 0.000 1.077 139 V CA -0.917 61.409 62.300 0.042 0.000 1.224 139 V CB -0.299 31.527 31.823 0.005 0.000 0.879 139 V HN 0.794 nan 8.190 nan 0.000 0.494 140 P HA 0.177 nan 4.420 nan 0.000 0.264 140 P C 0.505 177.870 177.300 0.109 0.000 1.193 140 P CA 0.418 63.571 63.100 0.090 0.000 0.763 140 P CB 0.363 32.115 31.700 0.088 0.000 0.810 141 G N 3.982 112.832 108.800 0.085 0.000 2.699 141 G HA2 0.148 4.110 3.960 0.004 0.000 0.246 141 G HA3 0.148 4.110 3.960 0.004 0.000 0.246 141 G C -1.539 173.386 174.900 0.043 0.000 1.219 141 G CA -0.878 44.250 45.100 0.047 0.000 0.866 141 G HN 0.323 nan 8.290 nan 0.000 0.572 142 P HA 0.109 nan 4.420 nan 0.000 0.221 142 P C 0.905 178.181 177.300 -0.040 0.000 1.150 142 P CA 1.627 64.616 63.100 -0.185 0.000 0.800 142 P CB 0.085 31.686 31.700 -0.165 0.000 0.787 143 D N -0.505 119.902 120.400 0.012 0.000 3.134 143 D HA 0.542 5.184 4.640 0.004 0.000 0.248 143 D C 0.304 176.644 176.300 0.066 0.000 1.273 143 D CA -0.238 53.784 54.000 0.037 0.000 0.904 143 D CB -0.543 40.267 40.800 0.018 0.000 1.089 143 D HN 0.257 nan 8.370 nan 0.000 0.478 144 A N -0.205 122.687 122.820 0.120 0.000 2.337 144 A HA 0.632 4.955 4.320 0.004 0.000 0.331 144 A C 1.383 179.023 177.584 0.094 0.000 1.137 144 A CA -0.494 51.611 52.037 0.114 0.000 0.807 144 A CB 1.249 20.348 19.000 0.164 0.000 1.250 144 A HN 0.220 nan 8.150 nan 0.000 0.468 145 K N 0.279 120.711 120.400 0.054 0.000 2.074 145 K HA -0.160 4.163 4.320 0.004 0.000 0.209 145 K C 1.774 178.394 176.600 0.034 0.000 1.048 145 K CA 1.965 58.273 56.287 0.035 0.000 0.926 145 K CB -0.362 32.149 32.500 0.018 0.000 0.713 145 K HN 0.575 nan 8.250 nan 0.000 0.444 146 V N 0.095 120.014 119.914 0.009 0.000 2.261 146 V HA -0.261 3.862 4.120 0.004 0.000 0.246 146 V C 1.736 177.822 176.094 -0.014 0.000 1.047 146 V CA 1.974 64.261 62.300 -0.023 0.000 1.015 146 V CB -0.820 30.957 31.823 -0.077 0.000 0.642 146 V HN 0.364 nan 8.190 nan 0.000 0.446 147 H N -0.517 118.587 119.070 0.057 0.000 2.518 147 H HA -0.013 4.545 4.556 0.004 0.000 0.289 147 H C 2.516 177.869 175.328 0.041 0.000 1.051 147 H CA 1.078 57.148 56.048 0.037 0.000 1.280 147 H CB 0.013 29.781 29.762 0.010 0.000 1.380 147 H HN 0.310 nan 8.280 nan 0.000 0.566 148 R N -0.081 120.504 120.500 0.143 0.000 2.080 148 R HA 0.079 4.422 4.340 0.004 0.000 0.222 148 R C 2.522 178.885 176.300 0.104 0.000 1.107 148 R CA 0.720 56.882 56.100 0.103 0.000 0.980 148 R CB -0.007 30.336 30.300 0.072 0.000 0.879 148 R HN 0.243 nan 8.270 nan 0.000 0.439 149 A N 1.516 124.390 122.820 0.090 0.000 1.908 149 A HA -0.153 4.170 4.320 0.004 0.000 0.218 149 A C 2.086 179.760 177.584 0.150 0.000 1.181 149 A CA 1.292 53.393 52.037 0.106 0.000 0.627 149 A CB -0.616 18.426 19.000 0.071 0.000 0.818 149 A HN 0.186 nan 8.150 nan 0.000 0.445 150 L N -0.579 120.714 121.223 0.117 0.000 2.450 150 L HA -0.073 4.269 4.340 0.004 0.000 0.224 150 L C 2.394 179.292 176.870 0.045 0.000 1.149 150 L CA 0.738 55.627 54.840 0.082 0.000 0.816 150 L CB -0.424 41.699 42.059 0.107 0.000 0.932 150 L HN 0.458 nan 8.230 nan 0.000 0.449 151 G N -1.401 107.453 108.800 0.089 0.000 2.880 151 G HA2 -0.183 3.779 3.960 0.004 0.000 0.209 151 G HA3 -0.183 3.779 3.960 0.004 0.000 0.209 151 G C 1.283 176.249 174.900 0.110 0.000 1.157 151 G CA -0.352 44.792 45.100 0.073 0.000 0.779 151 G HN 0.504 nan 8.290 nan 0.000 0.539 152 W N 2.075 123.342 121.300 -0.055 0.000 2.378 152 W HA -0.057 4.604 4.660 0.002 0.000 0.313 152 W C -1.206 175.260 176.519 -0.087 0.000 1.197 152 W CA 1.061 58.375 57.345 -0.052 0.000 1.304 152 W CB -0.840 28.599 29.460 -0.035 0.000 1.148 152 W HN 0.159 nan 8.180 nan 0.000 0.494 153 P HA -0.218 nan 4.420 nan 0.000 0.216 153 P C 2.077 179.111 177.300 -0.443 0.000 1.150 153 P CA 2.583 65.252 63.100 -0.717 0.000 0.843 153 P CB -0.385 30.644 31.700 -1.119 0.000 0.787 154 S N -1.324 114.210 115.700 -0.277 0.000 2.368 154 S HA -0.139 4.333 4.470 0.004 0.000 0.225 154 S C 1.736 176.251 174.600 -0.142 0.000 1.030 154 S CA 0.947 59.059 58.200 -0.147 0.000 0.999 154 S CB -0.863 62.290 63.200 -0.079 0.000 0.844 154 S HN -0.015 nan 8.310 nan 0.000 0.459 155 L N 1.216 122.344 121.223 -0.158 0.000 2.131 155 L HA 0.266 4.608 4.340 0.004 0.000 0.206 155 L C 2.456 179.171 176.870 -0.258 0.000 1.087 155 L CA 1.470 56.246 54.840 -0.106 0.000 0.767 155 L CB -0.748 41.358 42.059 0.078 0.000 0.917 155 L HN 0.321 nan 8.230 nan 0.000 0.441 156 A N -0.523 121.893 122.820 -0.674 0.000 2.024 156 A HA -0.147 4.176 4.320 0.004 0.000 0.220 156 A C 2.388 179.855 177.584 -0.194 0.000 1.164 156 A CA 1.601 53.192 52.037 -0.743 0.000 0.643 156 A CB -0.890 17.335 19.000 -1.292 0.000 0.806 156 A HN 0.508 nan 8.150 nan 0.000 0.451 157 A N -0.448 122.272 122.820 -0.167 0.000 1.968 157 A HA 0.282 4.605 4.320 0.004 0.000 0.217 157 A C 2.409 179.972 177.584 -0.035 0.000 1.169 157 A CA 1.692 53.700 52.037 -0.049 0.000 0.638 157 A CB -0.709 18.269 19.000 -0.036 0.000 0.812 157 A HN 0.926 nan 8.150 nan 0.000 0.446 158 A N -0.073 122.708 122.820 -0.066 0.000 1.898 158 A HA 0.073 4.395 4.320 0.004 0.000 0.214 158 A C 2.078 179.615 177.584 -0.078 0.000 1.183 158 A CA 1.182 53.188 52.037 -0.053 0.000 0.622 158 A CB -0.491 18.483 19.000 -0.043 0.000 0.824 158 A HN 0.446 nan 8.150 nan 0.000 0.444 159 I N -0.620 119.864 120.570 -0.144 0.000 2.142 159 I HA -0.228 3.945 4.170 0.004 0.000 0.240 159 I C 1.693 177.589 176.117 -0.368 0.000 1.078 159 I CA 1.201 62.331 61.300 -0.284 0.000 1.343 159 I CB -0.494 37.264 38.000 -0.404 0.000 1.046 159 I HN 0.404 nan 8.210 nan 0.000 0.405 160 H N 0.962 120.030 119.070 -0.004 0.000 2.536 160 H HA 0.346 4.903 4.556 0.003 0.000 0.276 160 H C 0.688 176.014 175.328 -0.003 0.000 1.019 160 H CA 0.114 56.163 56.048 0.003 0.000 1.159 160 H CB -0.361 29.404 29.762 0.004 0.000 1.373 160 H HN 0.219 nan 8.280 nan 0.000 0.584 161 A N 1.765 124.607 122.820 0.036 0.000 2.454 161 A HA 0.102 4.425 4.320 0.004 0.000 0.260 161 A C 0.746 178.343 177.584 0.022 0.000 1.106 161 A CA -0.375 51.676 52.037 0.024 0.000 0.780 161 A CB 0.442 19.444 19.000 0.002 0.000 1.044 161 A HN 0.372 nan 8.150 nan 0.000 0.498 162 Q N 0.000 119.815 119.800 0.025 0.000 2.315 162 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 162 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 162 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481