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 2cgz_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVQSGKINcG DDAGWAKVPS DDPGRDNTRE LAKNITFASP YCRPPVVLLS DATA SEQUENCE ITQLDVEQSQ NLRVIARLYS VSPTGFKASc YTWHNTKVYS MSISWISIEN 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.403 176.300 0.171 0.000 0.893 1 R CA 0.000 56.148 56.100 0.080 0.000 0.921 1 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 2 V N 5.051 125.022 119.914 0.095 0.000 2.487 2 V HA 0.626 4.746 4.120 -0.001 0.000 0.298 2 V C -1.136 175.010 176.094 0.088 0.000 1.028 2 V CA -0.165 62.199 62.300 0.107 0.000 0.860 2 V CB 1.847 33.701 31.823 0.051 0.000 0.991 2 V HN 0.857 nan 8.190 nan 0.000 0.427 3 Q N 3.818 123.708 119.800 0.151 0.000 2.387 3 Q HA 0.788 5.128 4.340 -0.001 0.000 0.273 3 Q C -0.771 175.238 176.000 0.015 0.000 1.089 3 Q CA -0.617 55.269 55.803 0.138 0.000 0.824 3 Q CB 2.518 31.429 28.738 0.288 0.000 1.367 3 Q HN 0.914 nan 8.270 nan 0.000 0.443 4 S N -0.472 115.070 115.700 -0.264 0.000 2.697 4 S HA 1.000 5.469 4.470 -0.001 0.000 0.289 4 S C -0.352 173.584 174.600 -1.108 0.000 1.149 4 S CA -0.255 57.509 58.200 -0.726 0.000 0.850 4 S CB 2.278 65.254 63.200 -0.373 0.000 1.151 4 S HN 0.879 nan 8.310 nan 0.000 0.491 5 G N -0.064 107.916 108.800 -1.367 0.000 2.340 5 G HA2 0.556 4.516 3.960 -0.001 0.000 0.299 5 G HA3 0.556 4.516 3.960 -0.001 0.000 0.299 5 G C -2.266 172.303 174.900 -0.553 0.000 1.291 5 G CA -0.737 43.843 45.100 -0.867 0.000 0.841 5 G HN 0.685 nan 8.290 nan 0.000 0.500 6 K N -0.148 120.227 120.400 -0.042 0.000 2.525 6 K HA 0.521 4.841 4.320 -0.001 0.000 0.254 6 K C -1.508 175.234 176.600 0.236 0.000 0.934 6 K CA -0.662 55.687 56.287 0.103 0.000 0.802 6 K CB 2.183 34.706 32.500 0.038 0.000 1.295 6 K HN 0.423 nan 8.250 nan 0.000 0.433 7 I N 3.581 124.304 120.570 0.254 0.000 2.437 7 I HA 0.206 4.376 4.170 -0.001 0.000 0.279 7 I C -0.469 175.736 176.117 0.146 0.000 1.028 7 I CA -0.802 60.620 61.300 0.203 0.000 1.142 7 I CB 1.220 39.350 38.000 0.216 0.000 1.266 7 I HN 0.224 nan 8.210 nan 0.000 0.461 8 N N 5.424 124.197 118.700 0.122 0.000 2.439 8 N HA 0.125 4.865 4.740 -0.001 0.000 0.243 8 N C 0.624 176.211 175.510 0.129 0.000 1.088 8 N CA -0.161 52.962 53.050 0.121 0.000 0.940 8 N CB 1.445 39.994 38.487 0.104 0.000 1.180 8 N HN 0.645 nan 8.380 nan 0.000 0.505 9 c N 1.173 119.869 118.600 0.161 0.000 2.467 9 c HA 0.140 4.709 4.570 -0.001 0.000 0.279 9 c C 1.719 176.034 174.090 0.374 0.000 1.347 9 c CA 0.667 57.115 56.329 0.199 0.000 1.748 9 c CB -1.287 41.316 42.510 0.156 0.000 1.977 9 c HN 0.927 nan 8.230 nan 0.000 0.501 10 G N 0.572 109.562 108.800 0.316 0.000 2.562 10 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.250 10 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.250 10 G C -0.540 174.504 174.900 0.241 0.000 1.269 10 G CA 0.110 45.360 45.100 0.251 0.000 0.919 10 G HN 0.415 nan 8.290 nan 0.000 0.574 11 D N 1.009 121.472 120.400 0.106 0.000 2.399 11 D HA 0.251 4.891 4.640 -0.001 0.000 0.241 11 D C 1.322 177.388 176.300 -0.389 0.000 1.133 11 D CA 0.623 54.571 54.000 -0.086 0.000 0.890 11 D CB 0.800 41.587 40.800 -0.021 0.000 1.201 11 D HN 0.491 nan 8.370 nan 0.000 0.432 12 D N 1.514 121.410 120.400 -0.840 0.000 2.340 12 D HA 0.035 4.675 4.640 -0.001 0.000 0.220 12 D C 1.347 177.324 176.300 -0.538 0.000 1.039 12 D CA 0.082 53.202 54.000 -1.466 0.000 0.866 12 D CB 0.000 39.735 40.800 -1.775 0.000 0.913 12 D HN 0.267 nan 8.370 nan 0.000 0.523 13 A N 0.749 123.398 122.820 -0.285 0.000 1.972 13 A HA 0.104 4.424 4.320 -0.001 0.000 0.219 13 A C 2.257 179.837 177.584 -0.007 0.000 1.169 13 A CA 1.410 53.382 52.037 -0.108 0.000 0.635 13 A CB -1.077 17.884 19.000 -0.065 0.000 0.810 13 A HN 0.373 nan 8.150 nan 0.000 0.446 14 G N -2.083 106.748 108.800 0.052 0.000 2.813 14 G HA2 0.183 4.143 3.960 -0.001 0.000 0.209 14 G HA3 0.183 4.143 3.960 -0.001 0.000 0.209 14 G C 0.180 175.266 174.900 0.311 0.000 1.150 14 G CA -0.371 44.827 45.100 0.164 0.000 0.785 14 G HN 0.385 nan 8.290 nan 0.000 0.535 15 W N 0.400 121.697 121.300 -0.004 0.000 2.161 15 W HA 0.678 5.337 4.660 -0.001 0.000 0.344 15 W C 0.393 176.904 176.519 -0.014 0.000 1.262 15 W CA -1.781 55.559 57.345 -0.007 0.000 1.270 15 W CB 0.577 30.029 29.460 -0.014 0.000 1.126 15 W HN 0.097 nan 8.180 nan 0.000 0.598 16 A N 2.611 125.548 122.820 0.195 0.000 2.310 16 A HA 0.438 4.758 4.320 -0.001 0.000 0.299 16 A C 0.003 177.644 177.584 0.095 0.000 1.147 16 A CA -0.809 51.289 52.037 0.102 0.000 0.818 16 A CB 0.288 19.314 19.000 0.044 0.000 1.096 16 A HN 0.543 nan 8.150 nan 0.000 0.495 17 K N 1.172 121.612 120.400 0.066 0.000 2.379 17 K HA 0.346 4.666 4.320 -0.001 0.000 0.284 17 K C -0.122 176.500 176.600 0.037 0.000 1.044 17 K CA -0.039 56.277 56.287 0.048 0.000 0.974 17 K CB 0.680 33.201 32.500 0.036 0.000 0.962 17 K HN 0.610 nan 8.250 nan 0.000 0.474 18 V N 0.698 120.634 119.914 0.036 0.000 2.864 18 V HA 0.578 4.698 4.120 -0.001 0.000 0.314 18 V C -2.553 173.578 176.094 0.061 0.000 1.073 18 V CA -2.674 59.655 62.300 0.048 0.000 0.956 18 V CB 1.635 33.502 31.823 0.073 0.000 1.023 18 V HN 0.595 nan 8.190 nan 0.000 0.435 19 P HA 0.202 nan 4.420 nan 0.000 0.276 19 P C 0.024 177.376 177.300 0.086 0.000 1.230 19 P CA 0.263 63.400 63.100 0.061 0.000 0.776 19 P CB 1.256 32.982 31.700 0.045 0.000 0.888 20 S N 1.705 117.452 115.700 0.078 0.000 2.560 20 S HA 0.015 4.485 4.470 -0.001 0.000 0.284 20 S C 0.963 175.595 174.600 0.054 0.000 1.327 20 S CA -0.125 58.125 58.200 0.083 0.000 1.055 20 S CB -0.172 63.061 63.200 0.054 0.000 0.868 20 S HN 0.616 nan 8.310 nan 0.000 0.506 21 D N 2.338 122.762 120.400 0.039 0.000 2.469 21 D HA 0.102 4.741 4.640 -0.001 0.000 0.215 21 D C -0.410 175.858 176.300 -0.052 0.000 1.154 21 D CA -0.206 53.792 54.000 -0.003 0.000 0.832 21 D CB 0.118 40.918 40.800 -0.000 0.000 1.008 21 D HN 0.468 nan 8.370 nan 0.000 0.506 22 D N 0.978 121.335 120.400 -0.072 0.000 2.481 22 D HA 0.222 4.862 4.640 -0.001 0.000 0.246 22 D C -1.897 174.361 176.300 -0.071 0.000 1.109 22 D CA -1.877 52.059 54.000 -0.106 0.000 0.845 22 D CB 2.795 43.475 40.800 -0.200 0.000 1.160 22 D HN -0.249 nan 8.370 nan 0.000 0.534 23 P HA -0.016 nan 4.420 nan 0.000 0.218 23 P C 1.213 178.504 177.300 -0.014 0.000 1.148 23 P CA 0.798 63.885 63.100 -0.021 0.000 0.822 23 P CB 0.284 31.973 31.700 -0.017 0.000 0.784 24 G N -1.156 107.625 108.800 -0.032 0.000 2.848 24 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.208 24 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.208 24 G C 0.519 175.421 174.900 0.002 0.000 1.152 24 G CA -0.065 45.028 45.100 -0.012 0.000 0.789 24 G HN 0.266 nan 8.290 nan 0.000 0.531 25 R N 0.837 121.310 120.500 -0.045 0.000 2.514 25 R HA 0.477 4.817 4.340 -0.001 0.000 0.301 25 R C -1.118 175.240 176.300 0.097 0.000 0.962 25 R CA -0.747 55.337 56.100 -0.027 0.000 0.882 25 R CB 1.677 31.717 30.300 -0.433 0.000 1.143 25 R HN 0.260 nan 8.270 nan 0.000 0.452 26 D N 1.027 121.579 120.400 0.253 0.000 2.533 26 D HA 0.095 4.735 4.640 -0.001 0.000 0.247 26 D C -0.055 176.395 176.300 0.250 0.000 1.056 26 D CA -0.883 53.244 54.000 0.212 0.000 1.054 26 D CB 0.686 41.598 40.800 0.187 0.000 1.400 26 D HN 0.371 nan 8.370 nan 0.000 0.533 27 N N -0.530 118.257 118.700 0.144 0.000 2.721 27 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 27 N C -0.964 174.624 175.510 0.130 0.000 1.072 27 N CA 1.192 54.303 53.050 0.101 0.000 0.710 27 N CB -1.683 36.833 38.487 0.048 0.000 0.993 27 N HN 0.680 nan 8.380 nan 0.000 0.547 28 T N -1.228 113.400 114.554 0.122 0.000 2.799 28 T HA 0.471 4.820 4.350 -0.001 0.000 0.296 28 T C 0.661 175.331 174.700 -0.050 0.000 0.947 28 T CA -0.275 61.847 62.100 0.037 0.000 1.141 28 T CB 1.156 70.035 68.868 0.019 0.000 0.891 28 T HN 0.322 nan 8.240 nan 0.000 0.533 29 R N 1.639 122.094 120.500 -0.075 0.000 2.923 29 R HA 0.777 5.116 4.340 -0.001 0.000 0.252 29 R C -0.462 175.823 176.300 -0.024 0.000 1.130 29 R CA -1.065 55.057 56.100 0.037 0.000 1.043 29 R CB 1.463 31.878 30.300 0.192 0.000 1.205 29 R HN 0.909 nan 8.270 nan 0.000 0.495 30 E N 0.990 121.245 120.200 0.093 0.000 2.537 30 E HA 0.055 4.404 4.350 -0.001 0.000 0.301 30 E C -1.656 174.747 176.600 -0.329 0.000 0.990 30 E CA -0.600 55.712 56.400 -0.147 0.000 0.828 30 E CB 1.184 30.883 29.700 -0.002 0.000 1.243 30 E HN 0.301 nan 8.360 nan 0.000 0.414 31 L N 3.892 124.570 121.223 -0.909 0.000 2.315 31 L HA 0.587 4.926 4.340 -0.001 0.000 0.278 31 L C -0.299 176.350 176.870 -0.368 0.000 1.088 31 L CA 0.199 54.615 54.840 -0.708 0.000 0.899 31 L CB -0.069 41.329 42.059 -1.103 0.000 1.277 31 L HN 0.764 nan 8.230 nan 0.000 0.431 32 A N 5.835 128.531 122.820 -0.208 0.000 2.340 32 A HA 0.595 4.915 4.320 -0.001 0.000 0.268 32 A C -0.120 177.377 177.584 -0.146 0.000 1.100 32 A CA -0.394 51.555 52.037 -0.146 0.000 0.803 32 A CB 0.681 19.584 19.000 -0.160 0.000 1.043 32 A HN 0.618 nan 8.150 nan 0.000 0.488 33 K N 1.408 121.723 120.400 -0.143 0.000 2.498 33 K HA 0.280 4.600 4.320 -0.001 0.000 0.254 33 K C -1.546 174.910 176.600 -0.240 0.000 0.933 33 K CA -0.627 55.560 56.287 -0.166 0.000 0.806 33 K CB 1.950 34.365 32.500 -0.141 0.000 1.301 33 K HN 0.757 nan 8.250 nan 0.000 0.432 34 N N 3.855 122.400 118.700 -0.258 0.000 2.546 34 N HA 0.234 4.973 4.740 -0.001 0.000 0.238 34 N C -0.645 174.609 175.510 -0.428 0.000 0.984 34 N CA -0.357 52.492 53.050 -0.335 0.000 0.935 34 N CB 0.577 38.920 38.487 -0.240 0.000 1.122 34 N HN 0.420 nan 8.380 nan 0.000 0.510 35 I N 2.382 122.511 120.570 -0.735 0.000 2.428 35 I HA 0.200 4.369 4.170 -0.001 0.000 0.289 35 I C 0.575 176.231 176.117 -0.768 0.000 1.019 35 I CA -0.132 60.679 61.300 -0.814 0.000 1.351 35 I CB 1.016 38.160 38.000 -1.428 0.000 1.412 35 I HN 0.263 nan 8.210 nan 0.000 0.513 36 T N 5.840 120.117 114.554 -0.461 0.000 2.809 36 T HA 0.504 4.854 4.350 -0.001 0.000 0.284 36 T C -0.127 174.479 174.700 -0.156 0.000 0.992 36 T CA -0.514 61.370 62.100 -0.361 0.000 0.957 36 T CB 0.614 69.374 68.868 -0.181 0.000 0.942 36 T HN 0.118 nan 8.240 nan 0.000 0.439 37 F N 1.520 121.508 119.950 0.064 0.000 2.572 37 F HA 0.302 4.829 4.527 -0.001 0.000 0.370 37 F C 1.881 177.733 175.800 0.086 0.000 1.103 37 F CA -0.871 57.221 58.000 0.153 0.000 1.286 37 F CB 0.472 39.589 39.000 0.196 0.000 1.105 37 F HN 0.776 nan 8.300 nan 0.000 0.583 38 A N 2.260 125.260 122.820 0.300 0.000 1.851 38 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 38 A C 1.041 178.679 177.584 0.090 0.000 1.195 38 A CA 1.408 53.537 52.037 0.153 0.000 0.622 38 A CB -0.707 18.369 19.000 0.127 0.000 0.831 38 A HN 0.614 nan 8.150 nan 0.000 0.444 39 S N 1.490 117.214 115.700 0.040 0.000 2.434 39 S HA 0.510 4.980 4.470 -0.001 0.000 0.318 39 S C -2.867 171.651 174.600 -0.136 0.000 1.062 39 S CA -1.466 56.697 58.200 -0.062 0.000 1.116 39 S CB 0.869 63.992 63.200 -0.128 0.000 0.977 39 S HN 0.165 nan 8.310 nan 0.000 0.480 40 P HA 0.083 nan 4.420 nan 0.000 0.264 40 P C -0.552 176.695 177.300 -0.089 0.000 1.183 40 P CA 0.084 63.221 63.100 0.063 0.000 0.763 40 P CB 0.140 31.896 31.700 0.093 0.000 0.807 41 Y N 1.039 121.391 120.300 0.087 0.000 2.260 41 Y HA 0.099 4.649 4.550 -0.000 0.000 0.339 41 Y C 1.961 177.894 175.900 0.055 0.000 1.317 41 Y CA -0.267 57.847 58.100 0.022 0.000 1.514 41 Y CB 0.135 38.570 38.460 -0.042 0.000 1.382 41 Y HN 0.460 nan 8.280 nan 0.000 0.581 42 C N -2.006 117.426 119.300 0.219 0.000 2.378 42 C HA 0.521 4.981 4.460 -0.001 0.000 0.389 42 C C 1.110 176.168 174.990 0.113 0.000 1.394 42 C CA -0.028 59.068 59.018 0.130 0.000 2.275 42 C CB -0.957 26.834 27.740 0.086 0.000 2.567 42 C HN 0.774 nan 8.230 nan 0.000 0.556 43 R N 1.869 122.432 120.500 0.105 0.000 2.368 43 R HA 0.714 5.054 4.340 -0.001 0.000 0.302 43 R C -3.113 173.209 176.300 0.037 0.000 1.002 43 R CA -1.589 54.545 56.100 0.058 0.000 0.929 43 R CB -1.386 28.930 30.300 0.026 0.000 1.073 43 R HN 0.366 nan 8.270 nan 0.000 0.464 44 P HA 0.073 nan 4.420 nan 0.000 0.261 44 P C -2.360 174.847 177.300 -0.155 0.000 1.183 44 P CA -0.597 62.504 63.100 0.001 0.000 0.761 44 P CB 0.474 32.189 31.700 0.025 0.000 0.785 45 P HA 0.051 nan 4.420 nan 0.000 0.276 45 P C -0.482 176.650 177.300 -0.280 0.000 1.244 45 P CA -0.107 62.655 63.100 -0.564 0.000 0.801 45 P CB 0.676 31.645 31.700 -1.219 0.000 1.006 46 V N 2.572 122.351 119.914 -0.225 0.000 2.521 46 V HA 0.055 4.175 4.120 -0.001 0.000 0.286 46 V C 0.541 176.548 176.094 -0.143 0.000 1.034 46 V CA 0.210 62.424 62.300 -0.144 0.000 1.045 46 V CB 0.922 32.682 31.823 -0.104 0.000 0.974 46 V HN 0.240 nan 8.190 nan 0.000 0.480 47 V N 6.784 126.613 119.914 -0.141 0.000 2.495 47 V HA 0.489 4.609 4.120 -0.001 0.000 0.298 47 V C -0.370 175.653 176.094 -0.119 0.000 1.031 47 V CA -0.708 61.492 62.300 -0.167 0.000 0.871 47 V CB 1.752 33.341 31.823 -0.390 0.000 0.988 47 V HN 0.645 nan 8.190 nan 0.000 0.432 48 L N 5.863 127.057 121.223 -0.048 0.000 2.322 48 L HA 0.651 4.991 4.340 -0.001 0.000 0.281 48 L C -0.707 176.184 176.870 0.036 0.000 1.014 48 L CA 0.051 54.882 54.840 -0.014 0.000 0.815 48 L CB 1.419 43.481 42.059 0.006 0.000 1.247 48 L HN 0.524 nan 8.230 nan 0.000 0.421 49 L N 3.478 124.718 121.223 0.028 0.000 2.344 49 L HA 0.730 5.070 4.340 -0.001 0.000 0.272 49 L C -0.135 176.783 176.870 0.080 0.000 1.035 49 L CA -0.574 54.318 54.840 0.087 0.000 0.807 49 L CB 1.831 43.930 42.059 0.067 0.000 1.237 49 L HN 0.725 nan 8.230 nan 0.000 0.442 50 S N 2.314 118.078 115.700 0.107 0.000 2.603 50 S HA 0.524 4.994 4.470 -0.001 0.000 0.274 50 S C -0.920 173.737 174.600 0.095 0.000 1.168 50 S CA -0.648 57.601 58.200 0.082 0.000 0.963 50 S CB 1.001 64.239 63.200 0.065 0.000 1.078 50 S HN 0.452 nan 8.310 nan 0.000 0.477 51 I N 4.876 125.497 120.570 0.086 0.000 2.363 51 I HA 0.219 4.389 4.170 -0.001 0.000 0.292 51 I C 1.343 177.507 176.117 0.079 0.000 1.075 51 I CA -0.176 61.181 61.300 0.094 0.000 1.333 51 I CB 1.274 39.332 38.000 0.096 0.000 1.415 51 I HN 0.880 nan 8.210 nan 0.000 0.502 52 T N 1.417 116.020 114.554 0.080 0.000 3.044 52 T HA 0.203 4.552 4.350 -0.001 0.000 0.260 52 T C 0.262 175.001 174.700 0.065 0.000 1.019 52 T CA -0.245 61.893 62.100 0.063 0.000 0.921 52 T CB 0.281 69.180 68.868 0.052 0.000 1.053 52 T HN 0.602 nan 8.240 nan 0.000 0.533 53 Q N 0.381 120.230 119.800 0.081 0.000 2.353 53 Q HA 0.684 5.024 4.340 -0.001 0.000 0.275 53 Q C -2.313 173.745 176.000 0.097 0.000 1.029 53 Q CA -0.903 54.949 55.803 0.083 0.000 0.848 53 Q CB 2.234 31.024 28.738 0.086 0.000 1.390 53 Q HN 0.354 nan 8.270 nan 0.000 0.401 54 L N 2.521 123.796 121.223 0.087 0.000 2.526 54 L HA 0.458 4.798 4.340 -0.001 0.000 0.263 54 L C -1.740 175.183 176.870 0.088 0.000 0.943 54 L CA -0.629 54.266 54.840 0.091 0.000 0.859 54 L CB 2.337 44.442 42.059 0.077 0.000 1.313 54 L HN 0.615 nan 8.230 nan 0.000 0.406 55 D N 3.002 123.464 120.400 0.104 0.000 2.402 55 D HA 0.510 5.150 4.640 -0.001 0.000 0.252 55 D C -1.560 174.835 176.300 0.158 0.000 1.294 55 D CA -0.047 54.038 54.000 0.142 0.000 0.948 55 D CB 2.133 43.035 40.800 0.171 0.000 1.202 55 D HN 0.085 nan 8.370 nan 0.000 0.561 56 V N 2.447 122.436 119.914 0.124 0.000 2.709 56 V HA 0.285 4.404 4.120 -0.001 0.000 0.308 56 V C 0.057 176.198 176.094 0.079 0.000 1.062 56 V CA -0.981 61.330 62.300 0.019 0.000 0.901 56 V CB 2.062 33.869 31.823 -0.026 0.000 1.003 56 V HN 0.409 nan 8.190 nan 0.000 0.425 57 E N 2.932 123.133 120.200 0.002 0.000 2.415 57 E HA 0.053 4.402 4.350 -0.001 0.000 0.263 57 E C 0.905 177.522 176.600 0.028 0.000 0.995 57 E CA 0.146 56.605 56.400 0.098 0.000 0.915 57 E CB 1.346 31.040 29.700 -0.009 0.000 0.951 57 E HN 0.700 nan 8.360 nan 0.000 0.449 58 Q N 2.268 122.097 119.800 0.048 0.000 2.331 58 Q HA -0.059 4.281 4.340 -0.001 0.000 0.203 58 Q C 1.407 177.410 176.000 0.005 0.000 0.944 58 Q CA 1.463 57.278 55.803 0.020 0.000 0.892 58 Q CB -0.342 28.411 28.738 0.023 0.000 0.983 58 Q HN 0.449 nan 8.270 nan 0.000 0.482 59 S N -1.846 113.859 115.700 0.007 0.000 2.453 59 S HA 0.012 4.481 4.470 -0.001 0.000 0.231 59 S C 0.706 175.298 174.600 -0.013 0.000 1.005 59 S CA 0.134 58.333 58.200 -0.001 0.000 0.949 59 S CB 0.053 63.255 63.200 0.003 0.000 0.774 59 S HN 0.306 nan 8.310 nan 0.000 0.510 60 Q N 1.101 120.884 119.800 -0.028 0.000 2.445 60 Q HA 0.548 4.888 4.340 -0.001 0.000 0.281 60 Q C -1.205 174.759 176.000 -0.059 0.000 1.101 60 Q CA -0.859 54.919 55.803 -0.043 0.000 0.833 60 Q CB 1.034 29.735 28.738 -0.063 0.000 1.416 60 Q HN 0.215 nan 8.270 nan 0.000 0.451 61 N N 0.413 119.070 118.700 -0.072 0.000 2.479 61 N HA 0.101 4.840 4.740 -0.001 0.000 0.257 61 N C -0.869 174.560 175.510 -0.136 0.000 1.232 61 N CA -0.263 52.731 53.050 -0.093 0.000 0.920 61 N CB 0.254 38.678 38.487 -0.105 0.000 1.105 61 N HN 0.432 nan 8.380 nan 0.000 0.444 62 L N 2.851 124.009 121.223 -0.108 0.000 2.433 62 L HA 0.155 4.494 4.340 -0.001 0.000 0.284 62 L C -0.237 176.525 176.870 -0.180 0.000 1.120 62 L CA 0.322 55.094 54.840 -0.112 0.000 0.879 62 L CB -0.405 41.625 42.059 -0.049 0.000 1.232 62 L HN 0.363 nan 8.230 nan 0.000 0.454 63 R N 5.220 125.531 120.500 -0.315 0.000 2.358 63 R HA 0.652 4.992 4.340 -0.001 0.000 0.309 63 R C -1.325 174.800 176.300 -0.292 0.000 1.026 63 R CA -0.628 55.115 56.100 -0.594 0.000 0.909 63 R CB 1.481 30.932 30.300 -1.415 0.000 1.153 63 R HN 0.512 nan 8.270 nan 0.000 0.515 64 V N 0.575 120.506 119.914 0.027 0.000 2.888 64 V HA 0.709 4.829 4.120 -0.001 0.000 0.309 64 V C -0.510 175.794 176.094 0.349 0.000 1.114 64 V CA -0.940 61.504 62.300 0.240 0.000 0.940 64 V CB 2.341 34.268 31.823 0.173 0.000 1.021 64 V HN 0.561 nan 8.190 nan 0.000 0.426 65 I N 2.323 123.130 120.570 0.394 0.000 2.730 65 I HA 0.818 4.988 4.170 -0.001 0.000 0.298 65 I C 0.102 176.331 176.117 0.187 0.000 1.089 65 I CA -1.043 60.409 61.300 0.253 0.000 1.041 65 I CB 2.377 40.479 38.000 0.171 0.000 1.235 65 I HN 0.897 nan 8.210 nan 0.000 0.423 66 A N 4.779 127.663 122.820 0.108 0.000 2.690 66 A HA 0.504 4.824 4.320 -0.001 0.000 0.342 66 A C -0.117 177.480 177.584 0.022 0.000 1.410 66 A CA -0.427 51.661 52.037 0.086 0.000 0.958 66 A CB 0.072 19.126 19.000 0.090 0.000 1.153 66 A HN 0.759 nan 8.150 nan 0.000 0.497 67 R N 1.884 122.380 120.500 -0.007 0.000 2.265 67 R HA 0.447 4.786 4.340 -0.001 0.000 0.314 67 R C -0.902 175.335 176.300 -0.105 0.000 1.053 67 R CA -0.441 55.566 56.100 -0.154 0.000 0.931 67 R CB 0.574 30.687 30.300 -0.311 0.000 1.024 67 R HN 0.527 nan 8.270 nan 0.000 0.457 68 L N 6.348 127.482 121.223 -0.148 0.000 2.283 68 L HA 0.252 4.592 4.340 -0.001 0.000 0.281 68 L C -0.655 176.158 176.870 -0.095 0.000 1.033 68 L CA -0.044 54.763 54.840 -0.055 0.000 0.848 68 L CB 0.625 42.642 42.059 -0.070 0.000 1.226 68 L HN 0.756 nan 8.230 nan 0.000 0.429 69 Y N 1.846 122.141 120.300 -0.008 0.000 2.114 69 Y HA 0.042 4.592 4.550 0.000 0.000 0.284 69 Y C 1.424 177.316 175.900 -0.014 0.000 1.119 69 Y CA 1.236 59.324 58.100 -0.020 0.000 1.108 69 Y CB 0.051 38.500 38.460 -0.018 0.000 0.995 69 Y HN 0.687 nan 8.280 nan 0.000 0.491 70 S N -1.676 114.136 115.700 0.186 0.000 2.596 70 S HA 0.710 5.180 4.470 -0.001 0.000 0.270 70 S C -1.541 173.124 174.600 0.109 0.000 1.155 70 S CA -0.973 57.290 58.200 0.105 0.000 0.827 70 S CB 2.185 65.436 63.200 0.085 0.000 1.130 70 S HN -0.182 nan 8.310 nan 0.000 0.467 71 V N 2.174 122.136 119.914 0.080 0.000 2.532 71 V HA 0.669 4.789 4.120 -0.001 0.000 0.294 71 V C 0.189 176.344 176.094 0.101 0.000 1.036 71 V CA -0.294 62.073 62.300 0.112 0.000 0.876 71 V CB 1.181 33.043 31.823 0.065 0.000 1.012 71 V HN 1.187 nan 8.190 nan 0.000 0.432 72 S N 5.245 121.016 115.700 0.118 0.000 2.738 72 S HA 0.613 5.082 4.470 -0.001 0.000 0.284 72 S C -1.952 172.781 174.600 0.222 0.000 1.146 72 S CA -1.500 56.769 58.200 0.115 0.000 0.997 72 S CB 1.910 65.148 63.200 0.063 0.000 1.081 72 S HN 0.433 nan 8.310 nan 0.000 0.553 73 P HA 0.090 nan 4.420 nan 0.000 0.223 73 P C 1.031 178.610 177.300 0.464 0.000 1.151 73 P CA 0.961 64.239 63.100 0.296 0.000 0.787 73 P CB -0.036 31.778 31.700 0.191 0.000 0.788 74 T N -2.375 112.366 114.554 0.312 0.000 3.014 74 T HA 0.441 4.790 4.350 -0.001 0.000 0.250 74 T C 0.720 175.398 174.700 -0.038 0.000 1.060 74 T CA 0.757 62.991 62.100 0.224 0.000 1.040 74 T CB -0.040 68.874 68.868 0.077 0.000 0.971 74 T HN 0.204 nan 8.240 nan 0.000 0.497 75 G N 0.685 109.300 108.800 -0.308 0.000 2.356 75 G HA2 0.464 4.423 3.960 -0.001 0.000 0.281 75 G HA3 0.464 4.423 3.960 -0.001 0.000 0.281 75 G C -2.056 172.578 174.900 -0.443 0.000 1.246 75 G CA -0.416 44.078 45.100 -1.009 0.000 0.889 75 G HN 0.385 nan 8.290 nan 0.000 0.486 76 F N -1.350 118.270 119.950 -0.550 0.000 2.703 76 F HA 0.826 5.353 4.527 0.000 0.000 0.308 76 F C -1.031 174.618 175.800 -0.253 0.000 1.126 76 F CA -1.269 56.548 58.000 -0.305 0.000 0.959 76 F CB 1.952 40.801 39.000 -0.252 0.000 1.297 76 F HN 0.576 nan 8.300 nan 0.000 0.441 77 K N 2.385 122.792 120.400 0.012 0.000 2.240 77 K HA 0.877 5.197 4.320 -0.001 0.000 0.271 77 K C -1.223 175.502 176.600 0.208 0.000 1.018 77 K CA -0.314 55.954 56.287 -0.032 0.000 0.874 77 K CB 1.278 33.730 32.500 -0.078 0.000 1.098 77 K HN 1.100 nan 8.250 nan 0.000 0.458 78 A N 2.346 125.264 122.820 0.164 0.000 2.532 78 A HA 0.783 5.103 4.320 -0.001 0.000 0.290 78 A C -1.287 176.392 177.584 0.158 0.000 1.143 78 A CA -0.660 51.535 52.037 0.262 0.000 0.728 78 A CB 1.716 20.899 19.000 0.305 0.000 1.317 78 A HN 0.797 nan 8.150 nan 0.000 0.414 79 S N -1.239 114.561 115.700 0.166 0.000 2.547 79 S HA 0.562 5.031 4.470 -0.001 0.000 0.270 79 S C -0.856 173.757 174.600 0.022 0.000 1.150 79 S CA -0.639 57.601 58.200 0.067 0.000 0.850 79 S CB 0.709 64.007 63.200 0.162 0.000 1.118 79 S HN 1.159 nan 8.310 nan 0.000 0.461 80 c N 2.759 121.259 118.600 -0.167 0.000 2.415 80 c HA 0.627 5.196 4.570 -0.001 0.000 0.369 80 c C -0.477 173.461 174.090 -0.253 0.000 1.279 80 c CA -0.265 55.945 56.329 -0.198 0.000 1.886 80 c CB -1.454 40.827 42.510 -0.382 0.000 2.468 80 c HN 0.802 nan 8.230 nan 0.000 0.553 81 Y N 2.008 122.315 120.300 0.012 0.000 2.346 81 Y HA 0.563 5.113 4.550 -0.000 0.000 0.332 81 Y C 0.172 176.347 175.900 0.458 0.000 0.985 81 Y CA 0.049 58.265 58.100 0.194 0.000 1.112 81 Y CB 1.462 40.017 38.460 0.158 0.000 1.170 81 Y HN 0.718 nan 8.280 nan 0.000 0.447 82 T N 5.053 119.860 114.554 0.422 0.000 2.864 82 T HA 0.733 5.082 4.350 -0.001 0.000 0.289 82 T C -1.803 173.114 174.700 0.361 0.000 1.082 82 T CA -0.359 61.994 62.100 0.421 0.000 1.009 82 T CB 0.945 69.950 68.868 0.228 0.000 1.234 82 T HN 0.774 nan 8.240 nan 0.000 0.526 83 W N 0.545 121.871 121.300 0.044 0.000 2.959 83 W HA 0.680 5.339 4.660 -0.001 0.000 0.358 83 W C -0.354 176.239 176.519 0.123 0.000 1.228 83 W CA -0.624 56.749 57.345 0.047 0.000 1.183 83 W CB -0.185 29.334 29.460 0.097 0.000 1.467 83 W HN 1.113 nan 8.180 nan 0.000 0.578 84 H N 0.741 119.903 119.070 0.153 0.000 1.452 84 H HA -0.322 4.234 4.556 0.000 0.000 0.090 84 H C 0.932 176.223 175.328 -0.062 0.000 0.731 84 H CA 2.590 58.657 56.048 0.032 0.000 1.901 84 H CB -0.730 29.022 29.762 -0.017 0.000 2.257 84 H HN 0.793 nan 8.280 nan 0.000 0.961 85 N N 0.198 118.802 118.700 -0.161 0.000 2.276 85 N HA 0.124 4.864 4.740 -0.001 0.000 0.212 85 N C -0.494 174.931 175.510 -0.142 0.000 1.127 85 N CA 0.637 53.584 53.050 -0.172 0.000 0.834 85 N CB 0.034 38.418 38.487 -0.173 0.000 1.014 85 N HN 0.434 nan 8.380 nan 0.000 0.491 86 T N 1.238 115.691 114.554 -0.168 0.000 2.928 86 T HA 0.042 4.392 4.350 -0.001 0.000 0.305 86 T C 0.101 174.645 174.700 -0.260 0.000 1.035 86 T CA 0.328 62.295 62.100 -0.221 0.000 1.145 86 T CB 0.564 69.257 68.868 -0.292 0.000 0.963 86 T HN 0.140 nan 8.240 nan 0.000 0.545 87 K N 3.427 123.641 120.400 -0.311 0.000 2.394 87 K HA 0.474 4.794 4.320 -0.001 0.000 0.260 87 K C -1.426 174.817 176.600 -0.596 0.000 0.967 87 K CA -0.691 55.313 56.287 -0.472 0.000 0.855 87 K CB 0.884 33.079 32.500 -0.507 0.000 1.101 87 K HN 0.301 nan 8.250 nan 0.000 0.433 88 V N 7.287 126.834 119.914 -0.613 0.000 2.328 88 V HA 0.234 4.353 4.120 -0.001 0.000 0.278 88 V C 0.211 175.984 176.094 -0.534 0.000 1.021 88 V CA -0.517 61.478 62.300 -0.508 0.000 0.838 88 V CB 0.637 32.216 31.823 -0.407 0.000 0.999 88 V HN 0.783 nan 8.190 nan 0.000 0.447 89 Y N 2.163 122.382 120.300 -0.135 0.000 2.395 89 Y HA 0.128 4.678 4.550 -0.001 0.000 0.293 89 Y C 1.444 177.318 175.900 -0.044 0.000 1.123 89 Y CA 0.696 58.738 58.100 -0.097 0.000 1.227 89 Y CB 0.500 38.925 38.460 -0.059 0.000 1.012 89 Y HN 0.586 nan 8.280 nan 0.000 0.552 90 S N 0.257 116.028 115.700 0.118 0.000 2.563 90 S HA 0.538 5.008 4.470 -0.001 0.000 0.279 90 S C -1.462 173.240 174.600 0.171 0.000 1.155 90 S CA -0.743 57.546 58.200 0.148 0.000 0.928 90 S CB 0.857 64.139 63.200 0.137 0.000 1.107 90 S HN 0.186 nan 8.310 nan 0.000 0.462 91 M N 3.946 123.688 119.600 0.237 0.000 2.206 91 M HA 0.495 4.975 4.480 -0.001 0.000 0.272 91 M C -1.698 174.726 176.300 0.207 0.000 1.012 91 M CA -0.078 55.364 55.300 0.237 0.000 0.986 91 M CB 1.741 34.544 32.600 0.338 0.000 1.740 91 M HN 0.554 nan 8.290 nan 0.000 0.472 92 S N 5.237 121.031 115.700 0.158 0.000 2.501 92 S HA 0.718 5.188 4.470 -0.001 0.000 0.301 92 S C -0.721 173.963 174.600 0.139 0.000 1.096 92 S CA -0.651 57.633 58.200 0.141 0.000 1.063 92 S CB 1.570 64.839 63.200 0.116 0.000 1.042 92 S HN 0.677 nan 8.310 nan 0.000 0.494 93 I N 2.385 123.051 120.570 0.160 0.000 2.420 93 I HA 0.248 4.418 4.170 -0.001 0.000 0.282 93 I C -0.171 176.082 176.117 0.226 0.000 1.019 93 I CA -0.272 61.138 61.300 0.182 0.000 1.130 93 I CB 1.619 39.738 38.000 0.198 0.000 1.262 93 I HN 0.474 nan 8.210 nan 0.000 0.454 94 S N 6.480 122.274 115.700 0.157 0.000 2.584 94 S HA 0.456 4.926 4.470 -0.001 0.000 0.273 94 S C -0.771 173.945 174.600 0.194 0.000 1.311 94 S CA -0.552 57.708 58.200 0.100 0.000 1.034 94 S CB 0.654 63.862 63.200 0.015 0.000 0.939 94 S HN 0.658 nan 8.310 nan 0.000 0.513 95 W N 1.804 123.161 121.300 0.094 0.000 3.029 95 W HA 0.812 5.471 4.660 -0.001 0.000 0.339 95 W C -1.760 174.794 176.519 0.059 0.000 1.198 95 W CA -1.041 56.342 57.345 0.063 0.000 1.148 95 W CB 0.801 30.320 29.460 0.097 0.000 1.451 95 W HN 0.549 nan 8.180 nan 0.000 0.564 96 I N 2.567 123.346 120.570 0.349 0.000 2.865 96 I HA 0.505 4.675 4.170 -0.001 0.000 0.302 96 I C -0.872 175.439 176.117 0.324 0.000 1.140 96 I CA -0.617 60.814 61.300 0.219 0.000 1.021 96 I CB 2.519 40.550 38.000 0.053 0.000 1.233 96 I HN 0.540 nan 8.210 nan 0.000 0.427 97 S N 6.978 122.846 115.700 0.279 0.000 2.571 97 S HA 0.769 5.239 4.470 -0.001 0.000 0.284 97 S C -1.107 173.490 174.600 -0.006 0.000 1.128 97 S CA -0.630 57.631 58.200 0.102 0.000 0.970 97 S CB 1.523 64.805 63.200 0.137 0.000 1.039 97 S HN 0.473 nan 8.310 nan 0.000 0.485 98 I N 1.579 122.053 120.570 -0.159 0.000 2.686 98 I HA 0.611 4.780 4.170 -0.001 0.000 0.295 98 I C 1.327 177.275 176.117 -0.281 0.000 1.114 98 I CA -0.903 60.327 61.300 -0.117 0.000 1.038 98 I CB 1.607 39.574 38.000 -0.054 0.000 1.238 98 I HN 0.820 nan 8.210 nan 0.000 0.420 99 E N 4.493 124.605 120.200 -0.145 0.000 1.997 99 E HA -0.026 4.323 4.350 -0.001 0.000 0.201 99 E C 0.662 177.185 176.600 -0.129 0.000 1.011 99 E CA 1.801 58.105 56.400 -0.160 0.000 0.847 99 E CB -0.073 29.695 29.700 0.112 0.000 0.787 99 E HN 0.812 nan 8.360 nan 0.000 0.472 100 N N 0.000 118.669 118.700 -0.052 0.000 1.763 100 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 100 N CA 0.000 53.026 53.050 -0.041 0.000 0.885 100 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 100 N HN 0.000 nan 8.380 nan 0.000 0.667