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 1pc5_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCALCEPECG DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.713 177.584 0.216 0.000 1.274 1 A CA 0.000 52.142 52.037 0.175 0.000 0.836 1 A CB 0.000 19.059 19.000 0.098 0.000 0.831 2 F N 0.285 120.250 119.950 0.024 0.000 2.408 2 F HA 0.719 5.239 4.527 -0.011 0.000 0.325 2 F C 0.460 176.293 175.800 0.054 0.000 1.082 2 F CA -0.595 57.437 58.000 0.053 0.000 1.032 2 F CB 1.990 41.020 39.000 0.050 0.000 1.259 2 F HN 0.370 nan 8.300 nan 0.000 0.503 3 V N 2.077 122.126 119.914 0.225 0.000 2.686 3 V HA 0.376 4.490 4.120 -0.010 0.000 0.306 3 V C -0.855 175.392 176.094 0.256 0.000 1.065 3 V CA -1.016 61.404 62.300 0.201 0.000 0.894 3 V CB 1.845 33.770 31.823 0.170 0.000 1.004 3 V HN 0.452 nan 8.190 nan 0.000 0.424 4 V N 4.214 124.270 119.914 0.238 0.000 2.498 4 V HA 0.553 4.667 4.120 -0.010 0.000 0.279 4 V C 0.767 177.033 176.094 0.287 0.000 1.048 4 V CA 0.132 62.576 62.300 0.241 0.000 0.967 4 V CB 1.274 33.150 31.823 0.087 0.000 0.988 4 V HN 1.108 nan 8.190 nan 0.000 0.473 5 T N -0.294 114.332 114.554 0.120 0.000 2.768 5 T HA 0.316 4.660 4.350 -0.010 0.000 0.268 5 T C 0.857 175.179 174.700 -0.630 0.000 0.969 5 T CA 0.025 61.812 62.100 -0.522 0.000 1.008 5 T CB 1.080 69.751 68.868 -0.329 0.000 1.371 5 T HN 0.513 nan 8.240 nan 0.000 0.587 6 D N 0.181 119.953 120.400 -1.047 0.000 2.133 6 D HA -0.178 4.456 4.640 -0.010 0.000 0.195 6 D C 1.808 178.078 176.300 -0.049 0.000 0.997 6 D CA 1.317 55.060 54.000 -0.429 0.000 0.840 6 D CB -0.216 40.505 40.800 -0.131 0.000 0.947 6 D HN 0.525 nan 8.370 nan 0.000 0.452 7 N N -0.662 118.054 118.700 0.028 0.000 2.573 7 N HA -0.104 4.630 4.740 -0.010 0.000 0.187 7 N C 1.402 176.992 175.510 0.133 0.000 1.107 7 N CA 0.356 53.471 53.050 0.109 0.000 0.918 7 N CB -0.454 38.111 38.487 0.130 0.000 0.966 7 N HN 0.349 nan 8.380 nan 0.000 0.448 8 C N -0.055 119.358 119.300 0.188 0.000 2.435 8 C HA 0.149 4.603 4.460 -0.010 0.000 0.279 8 C C 1.019 176.137 174.990 0.214 0.000 1.321 8 C CA -0.351 58.807 59.018 0.233 0.000 1.752 8 C CB -1.091 26.870 27.740 0.369 0.000 1.959 8 C HN 0.304 nan 8.230 nan 0.000 0.500 9 I N 2.186 122.882 120.570 0.210 0.000 2.683 9 I HA 0.059 4.224 4.170 -0.010 0.000 0.286 9 I C 1.133 177.205 176.117 -0.076 0.000 1.175 9 I CA 0.706 62.054 61.300 0.080 0.000 1.429 9 I CB 0.270 38.235 38.000 -0.058 0.000 1.371 9 I HN 0.411 nan 8.210 nan 0.000 0.569 10 K N 2.317 122.613 120.400 -0.173 0.000 3.472 10 K HA -0.222 4.092 4.320 -0.010 0.000 0.315 10 K C 0.590 177.062 176.600 -0.212 0.000 1.320 10 K CA 0.957 57.029 56.287 -0.358 0.000 0.962 10 K CB -1.709 30.242 32.500 -0.913 0.000 1.251 10 K HN 0.781 nan 8.250 nan 0.000 0.443 11 C N -0.065 119.127 119.300 -0.181 0.000 2.617 11 C HA 0.145 4.599 4.460 -0.010 0.000 0.297 11 C C 1.013 175.737 174.990 -0.444 0.000 1.689 11 C CA -0.018 58.772 59.018 -0.380 0.000 2.073 11 C CB 0.118 27.557 27.740 -0.501 0.000 1.751 11 C HN 0.540 nan 8.230 nan 0.000 0.731 12 K N 0.434 120.659 120.400 -0.293 0.000 3.419 12 K HA -0.214 4.101 4.320 -0.010 0.000 0.272 12 K C -0.007 176.499 176.600 -0.156 0.000 0.973 12 K CA 0.018 56.212 56.287 -0.156 0.000 0.749 12 K CB -1.099 31.343 32.500 -0.096 0.000 1.403 12 K HN 0.685 nan 8.250 nan 0.000 0.456 13 Y N 0.168 120.458 120.300 -0.017 0.000 2.224 13 Y HA -0.215 4.329 4.550 -0.009 0.000 0.289 13 Y C 2.197 178.055 175.900 -0.071 0.000 1.146 13 Y CA 1.992 60.072 58.100 -0.035 0.000 1.182 13 Y CB -0.120 38.322 38.460 -0.030 0.000 0.983 13 Y HN 0.710 nan 8.280 nan 0.000 0.524 14 T N -4.548 110.028 114.554 0.036 0.000 5.658 14 T HA -0.269 4.075 4.350 -0.010 0.000 0.271 14 T C 0.700 175.326 174.700 -0.123 0.000 2.170 14 T CA 0.840 62.885 62.100 -0.092 0.000 3.657 14 T CB -2.065 66.750 68.868 -0.087 0.000 0.929 14 T HN 0.439 nan 8.240 nan 0.000 1.134 15 D N 0.804 121.165 120.400 -0.066 0.000 2.263 15 D HA -0.069 4.565 4.640 -0.010 0.000 0.208 15 D C 2.484 178.686 176.300 -0.164 0.000 0.971 15 D CA 1.629 55.572 54.000 -0.096 0.000 0.867 15 D CB -0.384 40.371 40.800 -0.076 0.000 0.929 15 D HN 0.995 nan 8.370 nan 0.000 0.492 16 C N 0.083 119.227 119.300 -0.261 0.000 2.446 16 C HA 0.003 4.457 4.460 -0.010 0.000 0.279 16 C C 2.821 177.482 174.990 -0.550 0.000 1.366 16 C CA 0.381 59.163 59.018 -0.394 0.000 1.763 16 C CB -1.385 26.028 27.740 -0.546 0.000 1.929 16 C HN 0.237 nan 8.230 nan 0.000 0.509 17 V N -0.854 118.710 119.914 -0.584 0.000 2.667 17 V HA -0.013 4.101 4.120 -0.010 0.000 0.252 17 V C 2.454 178.459 176.094 -0.148 0.000 1.065 17 V CA 2.056 64.108 62.300 -0.415 0.000 1.083 17 V CB -0.896 30.745 31.823 -0.303 0.000 0.692 17 V HN 0.367 nan 8.190 nan 0.000 0.468 18 E N 1.239 121.357 120.200 -0.136 0.000 2.338 18 E HA -0.058 4.286 4.350 -0.010 0.000 0.197 18 E C 1.945 178.515 176.600 -0.050 0.000 1.007 18 E CA 1.614 57.967 56.400 -0.077 0.000 0.849 18 E CB 0.038 29.693 29.700 -0.075 0.000 0.774 18 E HN 0.829 nan 8.360 nan 0.000 0.506 19 V N -2.706 117.179 119.914 -0.048 0.000 3.578 19 V HA 0.251 4.365 4.120 -0.010 0.000 0.290 19 V C 0.949 177.047 176.094 0.007 0.000 1.376 19 V CA -0.567 61.718 62.300 -0.025 0.000 1.083 19 V CB -0.341 31.461 31.823 -0.035 0.000 0.911 19 V HN 0.082 nan 8.190 nan 0.000 0.433 20 C N 5.016 124.345 119.300 0.048 0.000 2.520 20 C HA 0.486 4.940 4.460 -0.010 0.000 0.369 20 C C 0.177 175.194 174.990 0.046 0.000 1.244 20 C CA -0.776 58.303 59.018 0.102 0.000 1.677 20 C CB 0.534 28.436 27.740 0.270 0.000 2.324 20 C HN 0.544 nan 8.230 nan 0.000 0.557 21 P HA -0.064 nan 4.420 nan 0.000 0.225 21 P C 0.910 178.213 177.300 0.004 0.000 1.156 21 P CA 1.444 64.546 63.100 0.003 0.000 0.787 21 P CB -0.106 31.589 31.700 -0.008 0.000 0.802 22 V N -4.837 115.082 119.914 0.008 0.000 3.578 22 V HA 0.294 4.409 4.120 -0.010 0.000 0.290 22 V C -0.146 175.951 176.094 0.004 0.000 1.376 22 V CA -0.136 62.165 62.300 0.001 0.000 1.083 22 V CB -1.211 30.608 31.823 -0.006 0.000 0.911 22 V HN -0.104 nan 8.190 nan 0.000 0.433 23 D N 1.128 121.544 120.400 0.026 0.000 2.697 23 D HA -0.184 4.451 4.640 -0.010 0.000 0.238 23 D C 0.658 176.941 176.300 -0.028 0.000 1.152 23 D CA 1.290 55.299 54.000 0.015 0.000 0.666 23 D CB -1.464 39.321 40.800 -0.025 0.000 1.037 23 D HN 0.942 nan 8.370 nan 0.000 0.423 24 C N -1.299 117.998 119.300 -0.005 0.000 2.470 24 C HA 0.538 4.993 4.460 -0.010 0.000 0.311 24 C C 0.627 175.579 174.990 -0.064 0.000 1.387 24 C CA -1.150 57.876 59.018 0.013 0.000 1.783 24 C CB -1.540 26.221 27.740 0.036 0.000 2.416 24 C HN 0.140 nan 8.230 nan 0.000 0.558 25 F N 1.237 121.132 119.950 -0.090 0.000 2.394 25 F HA 0.595 5.117 4.527 -0.009 0.000 0.340 25 F C 0.154 175.818 175.800 -0.227 0.000 1.105 25 F CA -0.145 57.836 58.000 -0.031 0.000 1.124 25 F CB 0.774 39.745 39.000 -0.048 0.000 1.145 25 F HN 0.209 nan 8.300 nan 0.000 0.505 26 Y N 0.913 121.380 120.300 0.278 0.000 2.462 26 Y HA 0.334 4.882 4.550 -0.003 0.000 0.346 26 Y C -0.363 175.719 175.900 0.304 0.000 0.976 26 Y CA -1.058 57.206 58.100 0.273 0.000 1.044 26 Y CB 1.877 40.508 38.460 0.286 0.000 1.230 26 Y HN 0.458 nan 8.280 nan 0.000 0.455 27 E N 1.678 122.047 120.200 0.282 0.000 2.145 27 E HA 0.535 4.880 4.350 -0.010 0.000 0.270 27 E C -0.506 175.696 176.600 -0.663 0.000 0.906 27 E CA -0.520 55.836 56.400 -0.074 0.000 0.761 27 E CB 1.055 30.696 29.700 -0.098 0.000 1.116 27 E HN 0.902 nan 8.360 nan 0.000 0.408 28 G N 3.769 111.824 108.800 -1.240 0.000 2.491 28 G HA2 0.301 4.255 3.960 -0.010 0.000 0.327 28 G HA3 0.301 4.255 3.960 -0.010 0.000 0.327 28 G C -1.955 172.494 174.900 -0.753 0.000 1.189 28 G CA -1.465 42.426 45.100 -2.015 0.000 0.956 28 G HN 0.384 nan 8.290 nan 0.000 0.491 29 P HA -0.118 nan 4.420 nan 0.000 0.217 29 P C 0.836 178.041 177.300 -0.158 0.000 1.151 29 P CA 1.609 64.567 63.100 -0.236 0.000 0.849 29 P CB 0.247 31.869 31.700 -0.130 0.000 0.787 30 N N -3.572 115.067 118.700 -0.101 0.000 2.390 30 N HA 0.139 4.873 4.740 -0.010 0.000 0.259 30 N C -0.685 174.898 175.510 0.122 0.000 1.395 30 N CA -0.439 52.590 53.050 -0.035 0.000 0.852 30 N CB -0.265 38.182 38.487 -0.066 0.000 1.371 30 N HN 0.033 nan 8.380 nan 0.000 0.491 31 F N 0.017 119.921 119.950 -0.077 0.000 2.719 31 F HA 0.668 5.187 4.527 -0.013 0.000 0.309 31 F C -2.191 173.680 175.800 0.119 0.000 1.138 31 F CA -1.167 56.884 58.000 0.084 0.000 0.943 31 F CB 0.986 40.145 39.000 0.266 0.000 1.304 31 F HN -0.134 nan 8.300 nan 0.000 0.445 32 L N 3.596 124.579 121.223 -0.400 0.000 2.341 32 L HA 0.879 5.213 4.340 -0.010 0.000 0.267 32 L C -0.835 175.813 176.870 -0.370 0.000 1.009 32 L CA -0.842 53.890 54.840 -0.179 0.000 0.819 32 L CB 2.145 44.205 42.059 0.002 0.000 1.323 32 L HN 0.583 nan 8.230 nan 0.000 0.425 33 V N -0.539 119.429 119.914 0.090 0.000 3.102 33 V HA 0.669 4.783 4.120 -0.010 0.000 0.312 33 V C -0.566 175.600 176.094 0.120 0.000 1.135 33 V CA -0.826 61.505 62.300 0.052 0.000 1.022 33 V CB 2.103 33.976 31.823 0.083 0.000 1.056 33 V HN 0.535 nan 8.190 nan 0.000 0.436 34 I N 2.143 122.708 120.570 -0.008 0.000 2.354 34 I HA 0.372 4.536 4.170 -0.010 0.000 0.292 34 I C -0.310 175.817 176.117 0.016 0.000 0.989 34 I CA -0.547 60.668 61.300 -0.143 0.000 1.188 34 I CB 1.163 39.022 38.000 -0.235 0.000 1.342 34 I HN 0.776 nan 8.210 nan 0.000 0.457 35 H N 9.357 128.434 119.070 0.012 0.000 2.944 35 H HA 0.165 4.714 4.556 -0.012 0.000 0.278 35 H C -1.811 173.505 175.328 -0.021 0.000 1.083 35 H CA -2.057 53.975 56.048 -0.027 0.000 1.479 35 H CB 1.278 31.038 29.762 -0.003 0.000 1.486 35 H HN 0.367 nan 8.280 nan 0.000 0.493 36 P HA -0.088 nan 4.420 nan 0.000 0.223 36 P C 0.653 178.061 177.300 0.179 0.000 1.151 36 P CA 0.710 63.876 63.100 0.109 0.000 0.787 36 P CB 0.697 32.406 31.700 0.016 0.000 0.788 37 D N 0.313 120.926 120.400 0.354 0.000 2.234 37 D HA -0.075 4.559 4.640 -0.010 0.000 0.205 37 D C 1.782 178.129 176.300 0.078 0.000 0.962 37 D CA 0.956 55.075 54.000 0.197 0.000 0.855 37 D CB -0.031 40.913 40.800 0.241 0.000 0.951 37 D HN 0.404 nan 8.370 nan 0.000 0.500 38 E N -0.067 120.154 120.200 0.035 0.000 2.276 38 E HA 0.021 4.365 4.350 -0.010 0.000 0.193 38 E C 0.939 177.544 176.600 0.008 0.000 0.983 38 E CA -0.172 56.197 56.400 -0.051 0.000 0.861 38 E CB 0.297 29.908 29.700 -0.149 0.000 0.817 38 E HN 0.067 nan 8.360 nan 0.000 0.485 39 C N 2.282 121.609 119.300 0.045 0.000 2.634 39 C HA 0.089 4.543 4.460 -0.010 0.000 0.418 39 C C 1.498 176.512 174.990 0.040 0.000 1.373 39 C CA -0.359 58.676 59.018 0.028 0.000 1.756 39 C CB -0.733 27.036 27.740 0.050 0.000 2.589 39 C HN 0.491 nan 8.230 nan 0.000 0.602 40 I N 1.556 122.136 120.570 0.016 0.000 3.927 40 I HA 0.345 4.509 4.170 -0.010 0.000 0.332 40 I C 0.292 176.432 176.117 0.038 0.000 1.485 40 I CA -0.010 61.306 61.300 0.026 0.000 1.131 40 I CB -0.435 37.568 38.000 0.006 0.000 1.092 40 I HN 0.590 nan 8.210 nan 0.000 0.410 41 D N 1.655 122.090 120.400 0.058 0.000 2.772 41 D HA -0.208 4.426 4.640 -0.010 0.000 0.233 41 D C 1.475 177.744 176.300 -0.051 0.000 1.143 41 D CA 1.169 55.240 54.000 0.119 0.000 0.700 41 D CB -1.319 39.632 40.800 0.251 0.000 1.076 41 D HN 0.824 nan 8.370 nan 0.000 0.430 42 C N -1.565 117.638 119.300 -0.162 0.000 2.456 42 C HA 0.485 4.939 4.460 -0.010 0.000 0.279 42 C C 2.076 176.926 174.990 -0.234 0.000 1.427 42 C CA 0.950 59.884 59.018 -0.141 0.000 1.778 42 C CB -0.340 27.338 27.740 -0.104 0.000 1.842 42 C HN 1.029 nan 8.230 nan 0.000 0.531 43 A N 0.522 123.006 122.820 -0.561 0.000 3.396 43 A HA -0.237 4.077 4.320 -0.010 0.000 0.267 43 A C 1.228 178.610 177.584 -0.336 0.000 1.139 43 A CA 1.453 53.066 52.037 -0.705 0.000 1.115 43 A CB -2.251 16.631 19.000 -0.197 0.000 1.133 43 A HN 0.711 nan 8.150 nan 0.000 0.920 44 L N -0.457 120.627 121.223 -0.230 0.000 2.201 44 L HA -0.220 4.114 4.340 -0.010 0.000 0.212 44 L C 2.796 179.617 176.870 -0.081 0.000 1.105 44 L CA 1.665 56.437 54.840 -0.114 0.000 0.775 44 L CB -0.671 41.342 42.059 -0.076 0.000 0.913 44 L HN 0.999 nan 8.230 nan 0.000 0.440 45 C N -2.176 117.078 119.300 -0.078 0.000 2.448 45 C HA -0.048 4.406 4.460 -0.010 0.000 0.280 45 C C 2.464 177.460 174.990 0.010 0.000 1.398 45 C CA -0.208 58.817 59.018 0.011 0.000 1.774 45 C CB -0.655 27.205 27.740 0.200 0.000 1.888 45 C HN 0.512 nan 8.230 nan 0.000 0.519 46 E N 2.592 122.790 120.200 -0.004 0.000 2.038 46 E HA -0.162 4.182 4.350 -0.010 0.000 0.195 46 E C -0.258 176.335 176.600 -0.011 0.000 1.000 46 E CA 2.215 58.637 56.400 0.037 0.000 0.803 46 E CB -1.013 28.753 29.700 0.110 0.000 0.750 46 E HN 0.523 nan 8.360 nan 0.000 0.448 47 P HA -0.047 nan 4.420 nan 0.000 0.233 47 P C 0.688 177.962 177.300 -0.043 0.000 1.167 47 P CA 0.752 63.833 63.100 -0.032 0.000 0.770 47 P CB 0.085 31.768 31.700 -0.027 0.000 0.837 48 E N -0.628 119.546 120.200 -0.043 0.000 2.371 48 E HA -0.029 4.315 4.350 -0.010 0.000 0.194 48 E C 0.634 177.196 176.600 -0.063 0.000 1.012 48 E CA 0.120 56.484 56.400 -0.059 0.000 0.860 48 E CB -0.817 28.842 29.700 -0.067 0.000 0.811 48 E HN 0.175 nan 8.360 nan 0.000 0.502 49 C N 1.787 121.064 119.300 -0.037 0.000 2.442 49 C HA 0.432 4.886 4.460 -0.010 0.000 0.362 49 C C 2.006 176.983 174.990 -0.023 0.000 1.242 49 C CA -0.222 58.794 59.018 -0.004 0.000 1.741 49 C CB -0.662 27.099 27.740 0.036 0.000 2.378 49 C HN 0.471 nan 8.230 nan 0.000 0.549 50 G N 3.851 112.590 108.800 -0.101 0.000 2.498 50 G HA2 0.015 3.969 3.960 -0.010 0.000 0.219 50 G HA3 0.015 3.969 3.960 -0.010 0.000 0.219 50 G C 1.336 176.245 174.900 0.015 0.000 1.119 50 G CA 0.785 45.779 45.100 -0.175 0.000 0.766 50 G HN 1.048 nan 8.290 nan 0.000 0.552 51 A N -0.414 122.524 122.820 0.196 0.000 2.275 51 A HA 0.326 4.640 4.320 -0.010 0.000 0.212 51 A C 1.289 178.944 177.584 0.118 0.000 1.201 51 A CA 0.624 52.804 52.037 0.238 0.000 0.843 51 A CB -0.166 19.025 19.000 0.318 0.000 0.873 51 A HN 0.398 nan 8.150 nan 0.000 0.492 52 Q N -2.057 117.772 119.800 0.048 0.000 2.435 52 Q HA -0.300 4.035 4.340 -0.010 0.000 0.286 52 Q C 1.051 177.006 176.000 -0.076 0.000 1.229 52 Q CA 0.421 56.199 55.803 -0.042 0.000 0.884 52 Q CB -2.090 26.629 28.738 -0.033 0.000 1.245 52 Q HN 0.852 nan 8.270 nan 0.000 0.488 53 A N -0.212 122.617 122.820 0.015 0.000 2.123 53 A HA 0.173 4.488 4.320 -0.010 0.000 0.214 53 A C 0.932 178.573 177.584 0.093 0.000 1.152 53 A CA 0.237 52.334 52.037 0.100 0.000 0.728 53 A CB 0.393 19.483 19.000 0.150 0.000 0.814 53 A HN 0.412 nan 8.150 nan 0.000 0.464 54 I N 0.085 120.623 120.570 -0.053 0.000 2.353 54 I HA 0.432 4.596 4.170 -0.010 0.000 0.293 54 I C -1.021 174.977 176.117 -0.198 0.000 0.992 54 I CA -0.349 60.986 61.300 0.058 0.000 1.268 54 I CB 1.183 39.284 38.000 0.169 0.000 1.387 54 I HN 0.091 nan 8.210 nan 0.000 0.478 55 F N 3.012 123.035 119.950 0.121 0.000 2.576 55 F HA 0.321 4.842 4.527 -0.011 0.000 0.313 55 F C 0.579 176.195 175.800 -0.307 0.000 1.078 55 F CA -0.772 57.221 58.000 -0.011 0.000 0.921 55 F CB 1.863 40.835 39.000 -0.047 0.000 1.232 55 F HN 0.274 nan 8.300 nan 0.000 0.459 56 S N 1.117 116.472 115.700 -0.576 0.000 2.558 56 S HA -0.040 4.424 4.470 -0.010 0.000 0.288 56 S C 1.381 175.744 174.600 -0.395 0.000 1.318 56 S CA -0.075 57.431 58.200 -1.156 0.000 1.056 56 S CB 0.555 63.243 63.200 -0.854 0.000 0.853 56 S HN 0.866 nan 8.310 nan 0.000 0.505 57 E N 2.140 122.153 120.200 -0.312 0.000 2.097 57 E HA -0.244 4.100 4.350 -0.010 0.000 0.196 57 E C 0.861 177.404 176.600 -0.094 0.000 1.000 57 E CA 2.003 58.332 56.400 -0.118 0.000 0.804 57 E CB -0.231 29.430 29.700 -0.065 0.000 0.740 57 E HN 0.917 nan 8.360 nan 0.000 0.454 58 D N -0.425 119.912 120.400 -0.104 0.000 2.378 58 D HA -0.091 4.543 4.640 -0.010 0.000 0.227 58 D C 0.631 176.898 176.300 -0.056 0.000 1.012 58 D CA 0.493 54.454 54.000 -0.065 0.000 0.905 58 D CB -0.052 40.720 40.800 -0.047 0.000 0.895 58 D HN 0.292 nan 8.370 nan 0.000 0.532 59 E N -0.059 120.110 120.200 -0.052 0.000 2.548 59 E HA 0.142 4.486 4.350 -0.010 0.000 0.206 59 E C -0.344 176.195 176.600 -0.102 0.000 1.005 59 E CA -0.250 56.150 56.400 0.001 0.000 0.951 59 E CB 1.102 30.870 29.700 0.114 0.000 1.035 59 E HN 0.045 nan 8.360 nan 0.000 0.470 60 V N 3.727 123.534 119.914 -0.178 0.000 2.540 60 V HA 0.001 4.115 4.120 -0.010 0.000 0.297 60 V C -2.012 173.834 176.094 -0.414 0.000 1.024 60 V CA -1.045 61.003 62.300 -0.420 0.000 1.105 60 V CB 0.009 31.722 31.823 -0.184 0.000 0.938 60 V HN 0.066 nan 8.190 nan 0.000 0.482 61 P HA -0.030 nan 4.420 nan 0.000 0.266 61 P C 1.008 178.209 177.300 -0.166 0.000 1.193 61 P CA 0.080 62.995 63.100 -0.308 0.000 0.770 61 P CB 0.524 32.040 31.700 -0.306 0.000 0.836 62 E N 2.448 122.589 120.200 -0.098 0.000 2.097 62 E HA -0.266 4.078 4.350 -0.010 0.000 0.196 62 E C 0.796 177.375 176.600 -0.034 0.000 1.000 62 E CA 1.874 58.241 56.400 -0.055 0.000 0.804 62 E CB -0.245 29.432 29.700 -0.037 0.000 0.740 62 E HN 0.536 nan 8.360 nan 0.000 0.454 63 D N -1.253 119.129 120.400 -0.030 0.000 2.324 63 D HA -0.086 4.548 4.640 -0.010 0.000 0.235 63 D C 1.228 177.555 176.300 0.046 0.000 1.095 63 D CA 0.277 54.280 54.000 0.004 0.000 0.871 63 D CB -0.181 40.624 40.800 0.007 0.000 0.906 63 D HN 0.232 nan 8.370 nan 0.000 0.522 64 M N -0.413 119.213 119.600 0.043 0.000 2.511 64 M HA 0.121 4.595 4.480 -0.010 0.000 0.387 64 M C 0.898 177.320 176.300 0.204 0.000 1.112 64 M CA -0.338 55.081 55.300 0.198 0.000 0.921 64 M CB 1.045 33.692 32.600 0.079 0.000 1.501 64 M HN -0.184 nan 8.290 nan 0.000 0.538 65 Q N 1.551 121.391 119.800 0.066 0.000 2.248 65 Q HA -0.186 4.148 4.340 -0.010 0.000 0.208 65 Q C 1.784 177.810 176.000 0.043 0.000 0.984 65 Q CA 1.604 57.429 55.803 0.037 0.000 0.875 65 Q CB -0.205 28.530 28.738 -0.006 0.000 0.910 65 Q HN 0.664 nan 8.270 nan 0.000 0.433 66 E N -0.228 119.974 120.200 0.004 0.000 2.209 66 E HA -0.178 4.166 4.350 -0.010 0.000 0.196 66 E C 1.596 178.113 176.600 -0.137 0.000 0.993 66 E CA 0.828 57.161 56.400 -0.111 0.000 0.819 66 E CB -0.664 28.906 29.700 -0.217 0.000 0.745 66 E HN 0.353 nan 8.360 nan 0.000 0.477 67 F N 1.303 121.256 119.950 0.004 0.000 2.451 67 F HA 0.011 4.533 4.527 -0.008 0.000 0.299 67 F C 2.256 178.087 175.800 0.053 0.000 1.101 67 F CA 0.722 58.757 58.000 0.059 0.000 1.436 67 F CB -0.205 38.862 39.000 0.113 0.000 1.074 67 F HN -0.051 nan 8.300 nan 0.000 0.553 68 I N -0.014 120.646 120.570 0.151 0.000 2.163 68 I HA -0.302 3.862 4.170 -0.010 0.000 0.240 68 I C 2.474 178.609 176.117 0.030 0.000 1.081 68 I CA 1.595 62.946 61.300 0.085 0.000 1.353 68 I CB -0.663 37.361 38.000 0.040 0.000 1.054 68 I HN 0.174 nan 8.210 nan 0.000 0.407 69 Q N 0.647 120.440 119.800 -0.013 0.000 2.311 69 Q HA -0.145 4.190 4.340 -0.010 0.000 0.203 69 Q C 2.133 178.092 176.000 -0.069 0.000 0.954 69 Q CA 0.930 56.703 55.803 -0.051 0.000 0.885 69 Q CB -0.450 28.249 28.738 -0.066 0.000 0.963 69 Q HN 0.366 nan 8.270 nan 0.000 0.471 70 L N 1.604 122.791 121.223 -0.060 0.000 2.083 70 L HA -0.136 4.198 4.340 -0.010 0.000 0.209 70 L C 1.751 178.603 176.870 -0.029 0.000 1.083 70 L CA 1.817 56.609 54.840 -0.079 0.000 0.752 70 L CB -0.684 41.296 42.059 -0.131 0.000 0.899 70 L HN 0.301 nan 8.230 nan 0.000 0.433 71 N N -0.446 118.289 118.700 0.058 0.000 2.084 71 N HA -0.198 4.537 4.740 -0.010 0.000 0.190 71 N C 1.777 177.222 175.510 -0.109 0.000 1.030 71 N CA 1.401 54.471 53.050 0.034 0.000 0.849 71 N CB -0.126 38.413 38.487 0.086 0.000 1.012 71 N HN 0.514 nan 8.380 nan 0.000 0.423 72 A N 1.574 124.320 122.820 -0.123 0.000 1.908 72 A HA -0.192 4.122 4.320 -0.010 0.000 0.218 72 A C 2.039 179.466 177.584 -0.262 0.000 1.181 72 A CA 1.532 53.438 52.037 -0.218 0.000 0.627 72 A CB -0.512 18.394 19.000 -0.157 0.000 0.818 72 A HN 0.327 nan 8.150 nan 0.000 0.445 73 E N -0.162 119.911 120.200 -0.211 0.000 2.047 73 E HA -0.094 4.250 4.350 -0.010 0.000 0.191 73 E C 1.902 178.320 176.600 -0.303 0.000 0.987 73 E CA 1.279 57.544 56.400 -0.225 0.000 0.799 73 E CB -0.267 29.318 29.700 -0.191 0.000 0.752 73 E HN 0.607 nan 8.360 nan 0.000 0.449 74 L N 0.348 121.349 121.223 -0.371 0.000 2.291 74 L HA -0.006 4.328 4.340 -0.010 0.000 0.214 74 L C 2.361 178.954 176.870 -0.461 0.000 1.120 74 L CA 0.486 54.953 54.840 -0.622 0.000 0.799 74 L CB -0.294 41.169 42.059 -0.994 0.000 0.925 74 L HN 0.142 nan 8.230 nan 0.000 0.446 75 A N -0.207 122.407 122.820 -0.342 0.000 2.067 75 A HA -0.186 4.128 4.320 -0.010 0.000 0.219 75 A C 2.068 179.367 177.584 -0.474 0.000 1.158 75 A CA 1.323 53.128 52.037 -0.387 0.000 0.661 75 A CB -0.250 18.471 19.000 -0.465 0.000 0.801 75 A HN 0.291 nan 8.150 nan 0.000 0.452 76 E N -0.956 119.030 120.200 -0.356 0.000 2.427 76 E HA -0.018 4.326 4.350 -0.010 0.000 0.196 76 E C 1.554 178.079 176.600 -0.126 0.000 1.028 76 E CA 1.124 57.387 56.400 -0.228 0.000 0.864 76 E CB 0.232 29.820 29.700 -0.187 0.000 0.813 76 E HN 0.600 nan 8.360 nan 0.000 0.514 77 V N -4.149 115.693 119.914 -0.120 0.000 3.451 77 V HA 0.335 4.449 4.120 -0.010 0.000 0.288 77 V C 0.017 176.234 176.094 0.205 0.000 1.502 77 V CA -0.662 61.632 62.300 -0.010 0.000 1.026 77 V CB -0.025 31.744 31.823 -0.089 0.000 0.840 77 V HN -0.025 nan 8.190 nan 0.000 0.437 78 W N 2.454 123.792 121.300 0.064 0.000 2.516 78 W HA 0.710 5.367 4.660 -0.005 0.000 0.343 78 W C -2.484 174.180 176.519 0.241 0.000 1.094 78 W CA -2.810 54.617 57.345 0.137 0.000 1.250 78 W CB 0.792 30.348 29.460 0.160 0.000 1.308 78 W HN 0.007 nan 8.180 nan 0.000 0.588 79 P HA 0.001 nan 4.420 nan 0.000 0.275 79 P C -0.122 177.333 177.300 0.258 0.000 1.228 79 P CA -0.228 63.044 63.100 0.287 0.000 0.786 79 P CB 0.866 32.644 31.700 0.130 0.000 0.927 80 N N 2.119 120.891 118.700 0.120 0.000 2.454 80 N HA 0.084 4.818 4.740 -0.010 0.000 0.254 80 N C -0.640 174.780 175.510 -0.150 0.000 1.228 80 N CA -0.116 52.754 53.050 -0.301 0.000 0.900 80 N CB 0.284 38.594 38.487 -0.296 0.000 1.089 80 N HN 0.419 nan 8.380 nan 0.000 0.449 81 I N 2.370 122.839 120.570 -0.169 0.000 2.499 81 I HA 0.168 4.332 4.170 -0.010 0.000 0.288 81 I C 0.563 176.635 176.117 -0.076 0.000 1.048 81 I CA -0.336 60.913 61.300 -0.084 0.000 1.062 81 I CB 1.708 39.673 38.000 -0.058 0.000 1.238 81 I HN 0.702 nan 8.210 nan 0.000 0.426 82 T N 1.200 115.714 114.554 -0.066 0.000 3.058 82 T HA 0.419 4.763 4.350 -0.010 0.000 0.278 82 T C 0.083 174.750 174.700 -0.054 0.000 0.974 82 T CA -0.232 61.836 62.100 -0.052 0.000 0.893 82 T CB -0.012 68.829 68.868 -0.046 0.000 1.138 82 T HN 0.607 nan 8.240 nan 0.000 0.529 83 E N 1.234 121.398 120.200 -0.060 0.000 2.248 83 E HA 0.441 4.785 4.350 -0.010 0.000 0.267 83 E C -0.900 175.659 176.600 -0.068 0.000 0.877 83 E CA -1.002 55.364 56.400 -0.057 0.000 0.759 83 E CB 1.981 31.655 29.700 -0.043 0.000 1.182 83 E HN 0.041 nan 8.360 nan 0.000 0.418 84 K N 3.166 123.525 120.400 -0.067 0.000 2.485 84 K HA 0.003 4.317 4.320 -0.010 0.000 0.277 84 K C -0.369 176.203 176.600 -0.046 0.000 0.990 84 K CA 0.567 56.816 56.287 -0.064 0.000 0.994 84 K CB 0.420 32.887 32.500 -0.055 0.000 0.906 84 K HN 0.582 nan 8.250 nan 0.000 0.488 85 K N 1.695 122.070 120.400 -0.041 0.000 2.439 85 K HA 0.315 4.629 4.320 -0.010 0.000 0.260 85 K C -1.061 175.531 176.600 -0.012 0.000 1.032 85 K CA -1.037 55.233 56.287 -0.030 0.000 0.882 85 K CB 0.678 33.155 32.500 -0.038 0.000 1.420 85 K HN 0.249 nan 8.250 nan 0.000 0.455 86 D N 2.346 122.742 120.400 -0.008 0.000 2.455 86 D HA 0.179 4.813 4.640 -0.010 0.000 0.241 86 D C -2.144 174.165 176.300 0.016 0.000 1.138 86 D CA -0.954 53.052 54.000 0.011 0.000 0.877 86 D CB 0.355 41.159 40.800 0.007 0.000 1.187 86 D HN 0.236 nan 8.370 nan 0.000 0.451 87 P HA 0.017 nan 4.420 nan 0.000 0.271 87 P C 0.097 177.386 177.300 -0.017 0.000 1.238 87 P CA -0.244 62.875 63.100 0.032 0.000 0.794 87 P CB 0.542 32.337 31.700 0.159 0.000 0.959 88 L N 2.458 123.636 121.223 -0.074 0.000 2.467 88 L HA 0.171 4.506 4.340 -0.010 0.000 0.270 88 L C -1.667 175.194 176.870 -0.014 0.000 1.205 88 L CA -1.559 53.246 54.840 -0.059 0.000 0.828 88 L CB -0.360 41.640 42.059 -0.098 0.000 1.101 88 L HN 0.317 nan 8.230 nan 0.000 0.479 89 P HA 0.014 nan 4.420 nan 0.000 0.268 89 P C -0.606 176.737 177.300 0.071 0.000 1.205 89 P CA 0.025 63.144 63.100 0.032 0.000 0.771 89 P CB 0.568 32.283 31.700 0.025 0.000 0.858 90 D N 0.218 120.669 120.400 0.085 0.000 3.059 90 D HA -0.226 4.409 4.640 -0.010 0.000 0.220 90 D C 1.357 177.770 176.300 0.187 0.000 1.169 90 D CA 1.457 55.534 54.000 0.129 0.000 0.902 90 D CB -1.714 39.189 40.800 0.171 0.000 1.116 90 D HN 0.491 nan 8.370 nan 0.000 0.417 91 A N 0.802 123.691 122.820 0.115 0.000 1.927 91 A HA -0.300 4.014 4.320 -0.010 0.000 0.220 91 A C 2.160 179.834 177.584 0.149 0.000 1.185 91 A CA 2.309 54.388 52.037 0.070 0.000 0.639 91 A CB -0.468 18.458 19.000 -0.123 0.000 0.820 91 A HN 0.637 nan 8.150 nan 0.000 0.451 92 E N -0.214 120.083 120.200 0.162 0.000 2.118 92 E HA -0.265 4.080 4.350 -0.010 0.000 0.195 92 E C 1.006 177.654 176.600 0.080 0.000 0.992 92 E CA 1.385 57.873 56.400 0.146 0.000 0.804 92 E CB -0.658 29.105 29.700 0.104 0.000 0.741 92 E HN 0.546 nan 8.360 nan 0.000 0.458 93 D N 0.271 120.687 120.400 0.027 0.000 2.178 93 D HA -0.136 4.498 4.640 -0.010 0.000 0.201 93 D C 1.141 177.312 176.300 -0.214 0.000 0.980 93 D CA 0.975 54.895 54.000 -0.132 0.000 0.842 93 D CB -0.324 40.326 40.800 -0.250 0.000 0.948 93 D HN 0.433 nan 8.370 nan 0.000 0.472 94 W N 0.813 122.109 121.300 -0.007 0.000 3.211 94 W HA 0.099 4.755 4.660 -0.007 0.000 0.292 94 W C 0.477 177.006 176.519 0.017 0.000 1.268 94 W CA -0.652 56.686 57.345 -0.011 0.000 1.702 94 W CB 0.481 29.913 29.460 -0.047 0.000 1.092 94 W HN -0.263 nan 8.180 nan 0.000 0.643 95 D N 0.302 120.831 120.400 0.216 0.000 2.346 95 D HA 0.240 4.874 4.640 -0.010 0.000 0.260 95 D C 1.245 177.631 176.300 0.145 0.000 1.252 95 D CA 1.678 55.793 54.000 0.192 0.000 0.895 95 D CB 0.757 41.693 40.800 0.227 0.000 1.097 95 D HN 0.320 nan 8.370 nan 0.000 0.489 96 G N 2.645 111.532 108.800 0.145 0.000 2.238 96 G HA2 -0.234 3.720 3.960 -0.010 0.000 0.217 96 G HA3 -0.234 3.720 3.960 -0.010 0.000 0.217 96 G C 0.372 175.335 174.900 0.106 0.000 0.996 96 G CA 0.060 45.224 45.100 0.108 0.000 0.632 96 G HN 0.557 nan 8.290 nan 0.000 0.503 97 V N 1.935 121.933 119.914 0.139 0.000 2.572 97 V HA 0.412 4.526 4.120 -0.010 0.000 0.291 97 V C 0.900 177.106 176.094 0.187 0.000 1.039 97 V CA 0.355 62.747 62.300 0.154 0.000 1.055 97 V CB 1.319 33.272 31.823 0.218 0.000 0.969 97 V HN 0.390 nan 8.190 nan 0.000 0.482 98 K N 2.429 122.919 120.400 0.149 0.000 2.109 98 K HA 0.597 4.912 4.320 -0.010 0.000 0.243 98 K C 1.017 177.711 176.600 0.157 0.000 1.006 98 K CA 0.272 56.640 56.287 0.136 0.000 0.917 98 K CB 0.897 33.454 32.500 0.095 0.000 1.081 98 K HN 0.990 nan 8.250 nan 0.000 0.468 99 G N 1.429 110.308 108.800 0.131 0.000 2.305 99 G HA2 -0.324 3.630 3.960 -0.010 0.000 0.287 99 G HA3 -0.324 3.630 3.960 -0.010 0.000 0.287 99 G C 0.299 175.269 174.900 0.118 0.000 1.036 99 G CA 0.574 45.741 45.100 0.112 0.000 0.887 99 G HN 0.609 nan 8.290 nan 0.000 0.505 100 K N -0.921 119.581 120.400 0.170 0.000 2.555 100 K HA 0.133 4.447 4.320 -0.010 0.000 0.193 100 K C 2.426 179.065 176.600 0.065 0.000 1.032 100 K CA 0.588 56.993 56.287 0.197 0.000 1.004 100 K CB -0.002 32.613 32.500 0.191 0.000 0.804 100 K HN 0.407 nan 8.250 nan 0.000 0.496 101 L N 2.374 123.637 121.223 0.066 0.000 2.129 101 L HA -0.261 4.073 4.340 -0.010 0.000 0.212 101 L C 2.351 179.156 176.870 -0.109 0.000 1.087 101 L CA 1.805 56.634 54.840 -0.017 0.000 0.757 101 L CB -0.555 41.484 42.059 -0.033 0.000 0.896 101 L HN 0.267 nan 8.230 nan 0.000 0.434 102 Q N -2.331 117.373 119.800 -0.159 0.000 2.364 102 Q HA -0.212 4.122 4.340 -0.010 0.000 0.209 102 Q C 1.089 176.897 176.000 -0.319 0.000 0.977 102 Q CA 1.666 57.318 55.803 -0.252 0.000 0.885 102 Q CB -0.523 28.026 28.738 -0.315 0.000 0.941 102 Q HN 0.626 nan 8.270 nan 0.000 0.464 103 H N -0.130 118.892 119.070 -0.080 0.000 2.622 103 H HA 0.172 4.722 4.556 -0.010 0.000 0.269 103 H C 0.211 175.465 175.328 -0.123 0.000 0.977 103 H CA -0.421 55.548 56.048 -0.131 0.000 1.179 103 H CB 0.335 29.936 29.762 -0.268 0.000 1.458 103 H HN 0.194 nan 8.280 nan 0.000 0.531 104 L N 3.024 124.234 121.223 -0.022 0.000 2.601 104 L HA -0.021 4.313 4.340 -0.010 0.000 0.277 104 L C 0.125 177.026 176.870 0.051 0.000 1.219 104 L CA 0.279 55.109 54.840 -0.017 0.000 0.915 104 L CB 0.281 42.290 42.059 -0.084 0.000 1.160 104 L HN 0.072 nan 8.230 nan 0.000 0.494 105 E N 5.431 125.695 120.200 0.107 0.000 2.191 105 E HA 0.392 4.736 4.350 -0.010 0.000 0.278 105 E C -0.534 176.220 176.600 0.258 0.000 0.972 105 E CA -0.806 55.666 56.400 0.121 0.000 0.804 105 E CB 1.658 31.391 29.700 0.055 0.000 1.110 105 E HN 0.564 nan 8.360 nan 0.000 0.394 106 R N 0.000 120.647 120.500 0.245 0.000 2.786 106 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 106 R CA 0.000 56.351 56.100 0.418 0.000 0.921 106 R CB 0.000 30.455 30.300 0.259 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535