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 1hss_1_D DATA FIRST_RESID 5 DATA SEQUENCE McYPGQAFQV PALPAcRPLL RLQcNGSQVP EAVLRDccQQ LAHISEWcRc DATA SEQUENCE GALYSMLDSM YKEHXXXXXX XXXGAFPRcR REVVKLTAAS ITAVcRLPIV DATA SEQUENCE VDASGDGAYV cKDVAAYPDA 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.101 176.300 -0.331 0.000 1.140 5 M CA 0.000 55.131 55.300 -0.281 0.000 0.988 5 M CB 0.000 32.298 32.600 -0.503 0.000 1.302 6 c N 3.149 121.601 118.600 -0.247 0.000 2.200 6 c HA 0.456 5.025 4.570 -0.003 0.000 0.328 6 c C -0.744 173.193 174.090 -0.255 0.000 1.148 6 c CA -0.421 55.848 56.329 -0.100 0.000 1.624 6 c CB -1.713 40.893 42.510 0.160 0.000 2.167 6 c HN 0.544 nan 8.230 nan 0.000 0.484 7 Y N 3.722 123.970 120.300 -0.087 0.000 2.393 7 Y HA 0.266 4.814 4.550 -0.002 0.000 0.338 7 Y C -1.759 173.887 175.900 -0.423 0.000 1.029 7 Y CA -2.198 55.804 58.100 -0.164 0.000 1.239 7 Y CB 0.023 38.413 38.460 -0.116 0.000 1.170 7 Y HN 0.532 nan 8.280 nan 0.000 0.515 8 P HA 0.023 nan 4.420 nan 0.000 0.261 8 P C 0.841 177.945 177.300 -0.327 0.000 1.183 8 P CA 1.663 64.414 63.100 -0.582 0.000 0.761 8 P CB 0.513 32.157 31.700 -0.093 0.000 0.785 9 G N 3.189 111.762 108.800 -0.379 0.000 2.232 9 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.226 9 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.226 9 G C 0.685 175.512 174.900 -0.122 0.000 0.996 9 G CA 0.584 45.596 45.100 -0.148 0.000 0.626 9 G HN 0.609 nan 8.290 nan 0.000 0.509 10 Q N -1.392 118.308 119.800 -0.167 0.000 2.527 10 Q HA 0.714 5.053 4.340 -0.003 0.000 0.252 10 Q C 2.510 178.476 176.000 -0.057 0.000 0.827 10 Q CA 1.191 56.947 55.803 -0.077 0.000 0.979 10 Q CB -0.239 28.476 28.738 -0.038 0.000 1.248 10 Q HN 0.955 nan 8.270 nan 0.000 0.578 11 A N 0.808 123.560 122.820 -0.114 0.000 1.969 11 A HA 0.219 4.537 4.320 -0.003 0.000 0.218 11 A C 0.410 178.081 177.584 0.145 0.000 1.169 11 A CA 1.014 53.060 52.037 0.015 0.000 0.635 11 A CB -0.445 18.589 19.000 0.056 0.000 0.810 11 A HN 0.552 nan 8.150 nan 0.000 0.445 12 F N -2.763 117.235 119.950 0.081 0.000 2.654 12 F HA 0.510 5.036 4.527 -0.002 0.000 0.308 12 F C -0.420 175.421 175.800 0.068 0.000 1.108 12 F CA -1.512 56.533 58.000 0.074 0.000 0.957 12 F CB 0.592 39.634 39.000 0.071 0.000 1.309 12 F HN 0.203 nan 8.300 nan 0.000 0.446 13 Q N 1.597 121.558 119.800 0.268 0.000 2.364 13 Q HA 0.553 4.892 4.340 -0.003 0.000 0.267 13 Q C -1.545 174.601 176.000 0.245 0.000 0.999 13 Q CA -0.394 55.512 55.803 0.172 0.000 0.886 13 Q CB 1.645 30.465 28.738 0.136 0.000 1.243 13 Q HN 0.669 nan 8.270 nan 0.000 0.415 14 V N 4.101 124.103 119.914 0.147 0.000 2.604 14 V HA 0.409 4.527 4.120 -0.003 0.000 0.305 14 V C -1.912 174.238 176.094 0.093 0.000 1.043 14 V CA -1.674 60.719 62.300 0.156 0.000 0.888 14 V CB 1.641 33.542 31.823 0.130 0.000 0.995 14 V HN 0.939 nan 8.190 nan 0.000 0.429 15 P HA 0.315 nan 4.420 nan 0.000 0.268 15 P C -0.446 176.920 177.300 0.109 0.000 1.204 15 P CA -0.089 63.065 63.100 0.091 0.000 0.768 15 P CB 0.924 32.654 31.700 0.050 0.000 0.842 16 A N 4.148 127.048 122.820 0.134 0.000 2.440 16 A HA 0.304 4.622 4.320 -0.003 0.000 0.251 16 A C 0.847 178.448 177.584 0.029 0.000 1.089 16 A CA -0.587 51.521 52.037 0.118 0.000 0.779 16 A CB -0.453 18.574 19.000 0.045 0.000 1.022 16 A HN 0.737 nan 8.150 nan 0.000 0.492 17 L N 1.120 122.354 121.223 0.018 0.000 3.823 17 L HA -0.184 4.155 4.340 -0.003 0.000 0.525 17 L C -1.737 175.127 176.870 -0.011 0.000 1.247 17 L CA -0.182 54.649 54.840 -0.015 0.000 0.776 17 L CB -1.337 40.688 42.059 -0.056 0.000 1.443 17 L HN 0.567 nan 8.230 nan 0.000 0.831 18 P HA -0.175 nan 4.420 nan 0.000 0.218 18 P C 1.486 178.778 177.300 -0.012 0.000 1.148 18 P CA 1.858 64.956 63.100 -0.003 0.000 0.822 18 P CB 0.231 31.935 31.700 0.007 0.000 0.784 19 A N -1.604 121.206 122.820 -0.015 0.000 2.119 19 A HA -0.072 4.247 4.320 -0.003 0.000 0.216 19 A C 2.009 179.578 177.584 -0.025 0.000 1.152 19 A CA 0.935 52.960 52.037 -0.020 0.000 0.708 19 A CB -1.437 17.549 19.000 -0.025 0.000 0.805 19 A HN 0.224 nan 8.150 nan 0.000 0.460 20 c N -0.244 118.338 118.600 -0.029 0.000 2.563 20 c HA 0.089 4.658 4.570 -0.003 0.000 0.268 20 c C 2.599 176.675 174.090 -0.023 0.000 1.365 20 c CA 0.070 56.380 56.329 -0.032 0.000 1.754 20 c CB -0.879 41.605 42.510 -0.044 0.000 1.932 20 c HN 0.605 nan 8.230 nan 0.000 0.536 21 R N 2.241 122.729 120.500 -0.019 0.000 2.075 21 R HA -0.068 4.270 4.340 -0.003 0.000 0.232 21 R C -0.476 175.824 176.300 -0.001 0.000 1.126 21 R CA 1.359 57.453 56.100 -0.008 0.000 0.963 21 R CB -2.501 27.782 30.300 -0.027 0.000 0.858 21 R HN 0.447 nan 8.270 nan 0.000 0.435 22 P HA -0.112 nan 4.420 nan 0.000 0.219 22 P C 1.693 178.992 177.300 -0.002 0.000 1.150 22 P CA 0.742 63.836 63.100 -0.009 0.000 0.814 22 P CB -0.057 31.634 31.700 -0.015 0.000 0.787 23 L N 0.070 121.288 121.223 -0.007 0.000 1.994 23 L HA -0.121 4.218 4.340 -0.003 0.000 0.208 23 L C 2.434 179.301 176.870 -0.005 0.000 1.071 23 L CA 1.632 56.466 54.840 -0.010 0.000 0.745 23 L CB -1.760 40.287 42.059 -0.020 0.000 0.892 23 L HN -0.154 nan 8.230 nan 0.000 0.431 24 L N -0.280 120.942 121.223 -0.001 0.000 2.079 24 L HA -0.201 4.138 4.340 -0.003 0.000 0.210 24 L C 2.637 179.536 176.870 0.050 0.000 1.081 24 L CA 1.732 56.571 54.840 -0.002 0.000 0.752 24 L CB -0.710 41.343 42.059 -0.010 0.000 0.896 24 L HN 0.269 nan 8.230 nan 0.000 0.433 25 R N -0.853 119.707 120.500 0.099 0.000 2.092 25 R HA -0.097 4.242 4.340 -0.003 0.000 0.231 25 R C 2.271 178.606 176.300 0.058 0.000 1.119 25 R CA 1.664 57.836 56.100 0.120 0.000 0.970 25 R CB -0.475 29.864 30.300 0.065 0.000 0.864 25 R HN 0.413 nan 8.270 nan 0.000 0.440 26 L N 0.511 121.750 121.223 0.026 0.000 2.027 26 L HA -0.196 4.143 4.340 -0.003 0.000 0.206 26 L C 2.537 179.410 176.870 0.006 0.000 1.074 26 L CA 1.443 56.289 54.840 0.012 0.000 0.745 26 L CB -0.387 41.673 42.059 0.001 0.000 0.898 26 L HN 0.220 nan 8.230 nan 0.000 0.433 27 Q N -0.533 119.266 119.800 -0.002 0.000 2.119 27 Q HA -0.197 4.142 4.340 -0.003 0.000 0.201 27 Q C 2.469 178.458 176.000 -0.017 0.000 0.972 27 Q CA 1.762 57.556 55.803 -0.015 0.000 0.847 27 Q CB -0.225 28.496 28.738 -0.027 0.000 0.903 27 Q HN 0.771 nan 8.270 nan 0.000 0.433 28 c N 0.216 118.807 118.600 -0.015 0.000 2.472 28 c HA 0.043 4.611 4.570 -0.003 0.000 0.278 28 c C 1.337 175.425 174.090 -0.004 0.000 1.447 28 c CA 0.301 56.613 56.329 -0.029 0.000 1.773 28 c CB -1.545 40.928 42.510 -0.061 0.000 1.793 28 c HN 0.509 nan 8.230 nan 0.000 0.544 29 N N -0.462 118.243 118.700 0.009 0.000 2.291 29 N HA 0.343 5.081 4.740 -0.003 0.000 0.244 29 N C 1.028 176.540 175.510 0.003 0.000 1.216 29 N CA 0.215 53.272 53.050 0.010 0.000 0.879 29 N CB 0.335 38.834 38.487 0.021 0.000 1.167 29 N HN 0.563 nan 8.380 nan 0.000 0.515 30 G N 0.542 109.341 108.800 -0.003 0.000 2.153 30 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.252 30 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.252 30 G C -0.030 174.867 174.900 -0.004 0.000 0.994 30 G CA 0.298 45.395 45.100 -0.005 0.000 0.698 30 G HN 0.421 nan 8.290 nan 0.000 0.521 31 S N -0.716 114.983 115.700 -0.001 0.000 2.589 31 S HA 0.383 4.851 4.470 -0.003 0.000 0.265 31 S C 0.543 175.140 174.600 -0.005 0.000 1.342 31 S CA -0.139 58.060 58.200 -0.002 0.000 1.005 31 S CB 1.202 64.402 63.200 0.001 0.000 0.909 31 S HN 0.608 nan 8.310 nan 0.000 0.555 32 Q N 1.288 121.085 119.800 -0.005 0.000 2.313 32 Q HA 0.331 4.670 4.340 -0.003 0.000 0.266 32 Q C -0.583 175.412 176.000 -0.007 0.000 0.989 32 Q CA -0.366 55.433 55.803 -0.007 0.000 0.890 32 Q CB 0.621 29.355 28.738 -0.006 0.000 1.200 32 Q HN 0.542 nan 8.270 nan 0.000 0.396 33 V N 3.788 123.696 119.914 -0.010 0.000 2.370 33 V HA 0.599 4.717 4.120 -0.003 0.000 0.283 33 V C -2.456 173.631 176.094 -0.010 0.000 1.023 33 V CA -2.135 60.159 62.300 -0.010 0.000 0.857 33 V CB 0.922 32.737 31.823 -0.013 0.000 0.985 33 V HN 0.761 nan 8.190 nan 0.000 0.443 34 P HA 0.165 nan 4.420 nan 0.000 0.266 34 P C 0.654 177.947 177.300 -0.010 0.000 1.193 34 P CA 0.029 63.124 63.100 -0.009 0.000 0.770 34 P CB 0.607 32.303 31.700 -0.008 0.000 0.836 35 E N 1.693 121.887 120.200 -0.010 0.000 2.204 35 E HA -0.156 4.192 4.350 -0.003 0.000 0.195 35 E C 1.909 178.502 176.600 -0.011 0.000 0.990 35 E CA 1.507 57.901 56.400 -0.011 0.000 0.821 35 E CB -0.680 29.015 29.700 -0.009 0.000 0.750 35 E HN 0.533 nan 8.360 nan 0.000 0.477 36 A N 1.064 123.878 122.820 -0.009 0.000 1.902 36 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 36 A C 2.484 180.061 177.584 -0.012 0.000 1.181 36 A CA 1.827 53.859 52.037 -0.009 0.000 0.623 36 A CB -0.666 18.330 19.000 -0.007 0.000 0.818 36 A HN 0.232 nan 8.150 nan 0.000 0.443 37 V N -1.316 118.591 119.914 -0.012 0.000 2.591 37 V HA -0.080 4.038 4.120 -0.003 0.000 0.249 37 V C 2.144 178.226 176.094 -0.019 0.000 1.053 37 V CA 1.909 64.200 62.300 -0.015 0.000 1.068 37 V CB -0.505 31.310 31.823 -0.013 0.000 0.689 37 V HN 0.349 nan 8.190 nan 0.000 0.462 38 L N 1.201 122.413 121.223 -0.019 0.000 2.012 38 L HA -0.089 4.250 4.340 -0.003 0.000 0.210 38 L C 2.732 179.587 176.870 -0.025 0.000 1.073 38 L CA 2.568 57.395 54.840 -0.022 0.000 0.748 38 L CB -1.216 40.831 42.059 -0.020 0.000 0.891 38 L HN 0.407 nan 8.230 nan 0.000 0.431 39 R N -0.448 120.039 120.500 -0.021 0.000 2.091 39 R HA -0.175 4.164 4.340 -0.003 0.000 0.238 39 R C 1.710 177.991 176.300 -0.032 0.000 1.136 39 R CA 2.004 58.091 56.100 -0.022 0.000 0.959 39 R CB -0.490 29.801 30.300 -0.015 0.000 0.856 39 R HN 0.452 nan 8.270 nan 0.000 0.437 40 D N -0.200 120.181 120.400 -0.031 0.000 2.194 40 D HA -0.104 4.535 4.640 -0.003 0.000 0.204 40 D C 1.892 178.160 176.300 -0.054 0.000 0.964 40 D CA 0.882 54.859 54.000 -0.038 0.000 0.846 40 D CB -0.582 40.203 40.800 -0.024 0.000 0.962 40 D HN 0.260 nan 8.370 nan 0.000 0.490 41 c N 0.209 118.782 118.600 -0.046 0.000 2.432 41 c HA -0.146 4.423 4.570 -0.003 0.000 0.277 41 c C 2.982 177.032 174.090 -0.066 0.000 1.249 41 c CA 0.668 56.966 56.329 -0.051 0.000 1.725 41 c CB -1.086 41.400 42.510 -0.040 0.000 2.028 41 c HN 0.389 nan 8.230 nan 0.000 0.477 42 c N 0.372 118.936 118.600 -0.059 0.000 2.425 42 c HA -0.090 4.479 4.570 -0.003 0.000 0.277 42 c C 2.648 176.677 174.090 -0.101 0.000 1.280 42 c CA 1.596 57.889 56.329 -0.059 0.000 1.744 42 c CB -1.643 40.845 42.510 -0.037 0.000 1.989 42 c HN 0.826 nan 8.230 nan 0.000 0.491 43 Q N 1.213 120.936 119.800 -0.129 0.000 2.077 43 Q HA -0.261 4.078 4.340 -0.003 0.000 0.206 43 Q C 2.056 177.760 176.000 -0.493 0.000 0.989 43 Q CA 2.055 57.711 55.803 -0.245 0.000 0.853 43 Q CB -0.456 28.183 28.738 -0.164 0.000 0.907 43 Q HN 0.687 nan 8.270 nan 0.000 0.418 44 Q N -0.426 119.191 119.800 -0.305 0.000 2.050 44 Q HA -0.111 4.227 4.340 -0.003 0.000 0.202 44 Q C 2.212 178.120 176.000 -0.153 0.000 0.980 44 Q CA 1.620 57.279 55.803 -0.240 0.000 0.840 44 Q CB -0.141 28.538 28.738 -0.098 0.000 0.898 44 Q HN 0.456 nan 8.270 nan 0.000 0.424 45 L N -0.181 120.976 121.223 -0.109 0.000 2.042 45 L HA -0.220 4.118 4.340 -0.003 0.000 0.210 45 L C 2.419 179.277 176.870 -0.021 0.000 1.076 45 L CA 1.008 55.815 54.840 -0.054 0.000 0.749 45 L CB -0.542 41.489 42.059 -0.046 0.000 0.893 45 L HN 0.264 nan 8.230 nan 0.000 0.432 46 A N -0.871 121.917 122.820 -0.052 0.000 1.978 46 A HA -0.256 4.063 4.320 -0.003 0.000 0.220 46 A C 1.906 179.585 177.584 0.159 0.000 1.170 46 A CA 1.681 53.736 52.037 0.030 0.000 0.636 46 A CB -0.943 18.066 19.000 0.016 0.000 0.810 46 A HN 0.585 nan 8.150 nan 0.000 0.448 47 H N -1.545 117.550 119.070 0.042 0.000 2.502 47 H HA 0.227 4.782 4.556 -0.002 0.000 0.283 47 H C 0.089 175.459 175.328 0.071 0.000 1.015 47 H CA -0.264 55.815 56.048 0.053 0.000 1.298 47 H CB 0.134 29.927 29.762 0.052 0.000 1.411 47 H HN 0.388 nan 8.280 nan 0.000 0.556 48 I N 1.462 122.146 120.570 0.190 0.000 2.581 48 I HA -0.031 4.137 4.170 -0.003 0.000 0.288 48 I C 0.830 177.034 176.117 0.144 0.000 1.047 48 I CA -0.477 60.924 61.300 0.167 0.000 1.374 48 I CB 1.291 39.373 38.000 0.137 0.000 1.423 48 I HN 0.132 nan 8.210 nan 0.000 0.549 49 S N 3.903 119.704 115.700 0.167 0.000 2.579 49 S HA 0.045 4.514 4.470 -0.003 0.000 0.275 49 S C 1.010 175.701 174.600 0.153 0.000 1.345 49 S CA -0.251 58.058 58.200 0.181 0.000 1.031 49 S CB 0.814 64.157 63.200 0.238 0.000 0.892 49 S HN 0.715 nan 8.310 nan 0.000 0.529 50 E N 1.504 121.768 120.200 0.107 0.000 2.187 50 E HA -0.188 4.161 4.350 -0.003 0.000 0.199 50 E C 1.027 177.561 176.600 -0.110 0.000 1.004 50 E CA 1.984 58.354 56.400 -0.050 0.000 0.813 50 E CB -0.179 29.423 29.700 -0.164 0.000 0.736 50 E HN 0.894 nan 8.360 nan 0.000 0.468 51 W N -0.856 120.448 121.300 0.006 0.000 2.467 51 W HA -0.081 4.578 4.660 -0.002 0.000 0.275 51 W C 1.906 178.437 176.519 0.020 0.000 1.239 51 W CA 0.273 57.622 57.345 0.007 0.000 1.266 51 W CB -0.036 29.430 29.460 0.011 0.000 1.112 51 W HN 0.088 nan 8.180 nan 0.000 0.576 52 c N -1.443 117.299 118.600 0.238 0.000 3.336 52 c HA 0.257 4.825 4.570 -0.003 0.000 0.291 52 c C 2.306 176.448 174.090 0.086 0.000 1.363 52 c CA -0.663 55.790 56.329 0.207 0.000 1.737 52 c CB -0.809 41.884 42.510 0.306 0.000 2.274 52 c HN 0.192 nan 8.230 nan 0.000 0.663 53 R N 0.621 121.143 120.500 0.036 0.000 2.091 53 R HA -0.139 4.199 4.340 -0.003 0.000 0.238 53 R C 1.999 178.256 176.300 -0.071 0.000 1.136 53 R CA 2.031 58.112 56.100 -0.032 0.000 0.959 53 R CB -0.569 29.717 30.300 -0.025 0.000 0.856 53 R HN 0.542 nan 8.270 nan 0.000 0.437 54 c N -1.056 117.521 118.600 -0.039 0.000 2.435 54 c HA 0.039 4.607 4.570 -0.003 0.000 0.279 54 c C 2.620 176.706 174.090 -0.007 0.000 1.321 54 c CA 0.766 57.084 56.329 -0.019 0.000 1.752 54 c CB -1.220 41.289 42.510 -0.003 0.000 1.959 54 c HN 0.739 nan 8.230 nan 0.000 0.500 55 G N 0.575 109.364 108.800 -0.019 0.000 2.422 55 G HA2 -0.043 3.915 3.960 -0.003 0.000 0.218 55 G HA3 -0.043 3.915 3.960 -0.003 0.000 0.218 55 G C 1.870 176.590 174.900 -0.301 0.000 1.146 55 G CA 1.007 46.104 45.100 -0.004 0.000 0.769 55 G HN 0.596 nan 8.290 nan 0.000 0.547 56 A N 0.475 122.865 122.820 -0.717 0.000 1.902 56 A HA 0.117 4.435 4.320 -0.003 0.000 0.217 56 A C 2.421 179.735 177.584 -0.450 0.000 1.181 56 A CA 1.197 52.559 52.037 -1.126 0.000 0.623 56 A CB -0.364 18.145 19.000 -0.818 0.000 0.818 56 A HN 0.357 nan 8.150 nan 0.000 0.443 57 L N -2.478 118.607 121.223 -0.230 0.000 2.093 57 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 57 L C 2.535 179.356 176.870 -0.082 0.000 1.085 57 L CA 1.443 56.207 54.840 -0.126 0.000 0.755 57 L CB -0.527 41.483 42.059 -0.081 0.000 0.904 57 L HN 0.553 nan 8.230 nan 0.000 0.435 58 Y N 0.019 120.251 120.300 -0.113 0.000 2.145 58 Y HA -0.335 4.214 4.550 -0.003 0.000 0.286 58 Y C 3.060 178.947 175.900 -0.021 0.000 1.145 58 Y CA 1.917 59.994 58.100 -0.038 0.000 1.148 58 Y CB -0.247 38.237 38.460 0.041 0.000 0.981 58 Y HN 0.131 nan 8.280 nan 0.000 0.507 59 S N -0.020 115.792 115.700 0.186 0.000 2.359 59 S HA -0.306 4.162 4.470 -0.003 0.000 0.224 59 S C 2.244 176.872 174.600 0.047 0.000 1.035 59 S CA 1.760 60.066 58.200 0.175 0.000 1.018 59 S CB -0.607 62.740 63.200 0.245 0.000 0.876 59 S HN 0.658 nan 8.310 nan 0.000 0.448 60 M N 0.221 119.798 119.600 -0.040 0.000 2.080 60 M HA -0.122 4.357 4.480 -0.003 0.000 0.260 60 M C 2.133 178.372 176.300 -0.101 0.000 1.068 60 M CA 1.795 57.060 55.300 -0.058 0.000 1.109 60 M CB -0.365 32.185 32.600 -0.083 0.000 1.342 60 M HN 0.493 nan 8.290 nan 0.000 0.405 61 L N 0.825 121.925 121.223 -0.205 0.000 2.046 61 L HA -0.207 4.132 4.340 -0.003 0.000 0.208 61 L C 1.803 178.474 176.870 -0.333 0.000 1.077 61 L CA 2.458 57.094 54.840 -0.340 0.000 0.747 61 L CB -0.930 40.790 42.059 -0.564 0.000 0.896 61 L HN 0.410 nan 8.230 nan 0.000 0.432 62 D N -1.473 118.739 120.400 -0.313 0.000 2.097 62 D HA -0.183 4.455 4.640 -0.003 0.000 0.195 62 D C 2.100 178.465 176.300 0.110 0.000 0.989 62 D CA 1.508 55.508 54.000 0.001 0.000 0.827 62 D CB 0.089 40.986 40.800 0.161 0.000 0.966 62 D HN 0.390 nan 8.370 nan 0.000 0.456 63 S N -0.518 115.212 115.700 0.051 0.000 2.368 63 S HA -0.179 4.290 4.470 -0.003 0.000 0.225 63 S C 2.048 176.651 174.600 0.004 0.000 1.030 63 S CA 1.107 59.332 58.200 0.042 0.000 0.999 63 S CB -0.279 62.938 63.200 0.030 0.000 0.844 63 S HN 0.356 nan 8.310 nan 0.000 0.459 64 M N -0.296 119.280 119.600 -0.039 0.000 2.117 64 M HA -0.119 4.360 4.480 -0.003 0.000 0.262 64 M C 1.891 178.143 176.300 -0.079 0.000 1.065 64 M CA 1.522 56.746 55.300 -0.127 0.000 1.114 64 M CB -0.536 31.973 32.600 -0.152 0.000 1.361 64 M HN 0.253 nan 8.290 nan 0.000 0.408 65 Y N 0.426 120.789 120.300 0.106 0.000 2.242 65 Y HA -0.135 4.414 4.550 -0.003 0.000 0.291 65 Y C 2.307 178.327 175.900 0.200 0.000 1.137 65 Y CA 1.300 59.520 58.100 0.200 0.000 1.181 65 Y CB -0.355 38.255 38.460 0.251 0.000 0.989 65 Y HN 0.090 nan 8.280 nan 0.000 0.527 66 K N -0.570 119.980 120.400 0.251 0.000 2.418 66 K HA -0.071 4.248 4.320 -0.003 0.000 0.195 66 K C 1.820 178.313 176.600 -0.179 0.000 1.035 66 K CA 0.555 56.897 56.287 0.092 0.000 1.003 66 K CB 0.278 32.844 32.500 0.109 0.000 0.793 66 K HN 0.039 nan 8.250 nan 0.000 0.494 67 E N 0.255 120.342 120.200 -0.189 0.000 2.099 67 E HA -0.069 4.280 4.350 -0.003 0.000 0.191 67 E C -0.222 176.082 176.600 -0.494 0.000 0.962 67 E CA 0.733 56.954 56.400 -0.299 0.000 0.826 67 E CB -0.061 29.550 29.700 -0.148 0.000 0.788 67 E HN 0.372 nan 8.360 nan 0.000 0.461 79 A N -0.442 122.311 122.820 -0.113 0.000 2.067 79 A HA 0.441 4.759 4.320 -0.003 0.000 0.219 79 A C 0.361 177.276 177.584 -1.115 0.000 1.158 79 A CA 1.044 52.721 52.037 -0.600 0.000 0.661 79 A CB -0.293 18.249 19.000 -0.763 0.000 0.801 79 A HN 0.688 nan 8.150 nan 0.000 0.452 80 F N -0.155 119.780 119.950 -0.025 0.000 2.552 80 F HA 0.392 4.918 4.527 -0.002 0.000 0.369 80 F C -2.811 172.986 175.800 -0.005 0.000 1.112 80 F CA -2.933 55.043 58.000 -0.039 0.000 1.129 80 F CB 1.286 40.250 39.000 -0.061 0.000 1.360 80 F HN -0.109 nan 8.300 nan 0.000 0.473 81 P HA 0.354 nan 4.420 nan 0.000 0.282 81 P C -0.119 177.218 177.300 0.062 0.000 1.274 81 P CA -0.230 62.896 63.100 0.044 0.000 0.770 81 P CB 0.720 32.423 31.700 0.005 0.000 0.867 82 R N -0.574 119.962 120.500 0.059 0.000 3.936 82 R HA -0.122 4.217 4.340 -0.003 0.000 0.366 82 R C -0.706 175.629 176.300 0.058 0.000 1.158 82 R CA 0.440 56.570 56.100 0.049 0.000 0.969 82 R CB -2.525 27.796 30.300 0.033 0.000 1.504 82 R HN 0.464 nan 8.270 nan 0.000 0.538 83 c N 0.735 119.389 118.600 0.090 0.000 2.456 83 c HA 0.489 5.058 4.570 -0.003 0.000 0.325 83 c C 0.603 174.740 174.090 0.078 0.000 1.217 83 c CA -0.967 55.410 56.329 0.080 0.000 1.687 83 c CB 1.543 44.114 42.510 0.101 0.000 2.270 83 c HN 0.277 nan 8.230 nan 0.000 0.499 84 R N 1.907 122.432 120.500 0.041 0.000 2.390 84 R HA 0.250 4.588 4.340 -0.003 0.000 0.291 84 R C 1.428 177.747 176.300 0.032 0.000 1.070 84 R CA -0.563 55.560 56.100 0.038 0.000 1.014 84 R CB 0.690 31.001 30.300 0.019 0.000 1.007 84 R HN 0.654 nan 8.270 nan 0.000 0.466 85 R N 2.474 123.010 120.500 0.060 0.000 2.134 85 R HA -0.256 4.083 4.340 -0.003 0.000 0.248 85 R C 1.139 177.455 176.300 0.026 0.000 1.143 85 R CA 2.371 58.514 56.100 0.072 0.000 0.957 85 R CB 0.003 30.336 30.300 0.055 0.000 0.867 85 R HN 0.666 nan 8.270 nan 0.000 0.441 86 E N -0.211 119.996 120.200 0.012 0.000 2.072 86 E HA -0.144 4.205 4.350 -0.003 0.000 0.191 86 E C 1.991 178.579 176.600 -0.019 0.000 0.985 86 E CA 1.399 57.800 56.400 0.001 0.000 0.801 86 E CB -0.550 29.151 29.700 0.001 0.000 0.750 86 E HN 0.393 nan 8.360 nan 0.000 0.452 87 V N -1.050 118.847 119.914 -0.028 0.000 2.719 87 V HA -0.097 4.022 4.120 -0.003 0.000 0.252 87 V C 2.002 178.040 176.094 -0.093 0.000 1.065 87 V CA 0.936 63.208 62.300 -0.046 0.000 1.086 87 V CB -0.379 31.424 31.823 -0.034 0.000 0.700 87 V HN 0.141 nan 8.190 nan 0.000 0.467 88 V N 2.249 122.080 119.914 -0.138 0.000 2.343 88 V HA -0.250 3.869 4.120 -0.003 0.000 0.247 88 V C 2.849 178.782 176.094 -0.268 0.000 1.051 88 V CA 2.832 64.950 62.300 -0.302 0.000 1.036 88 V CB -0.835 30.666 31.823 -0.536 0.000 0.654 88 V HN 0.846 nan 8.190 nan 0.000 0.451 89 K N -0.421 119.893 120.400 -0.143 0.000 2.228 89 K HA -0.064 4.254 4.320 -0.003 0.000 0.202 89 K C 2.068 178.629 176.600 -0.065 0.000 1.051 89 K CA 0.981 57.211 56.287 -0.095 0.000 0.960 89 K CB -0.340 32.168 32.500 0.014 0.000 0.743 89 K HN 0.265 nan 8.250 nan 0.000 0.458 90 L N 2.336 123.527 121.223 -0.053 0.000 2.046 90 L HA -0.093 4.246 4.340 -0.003 0.000 0.208 90 L C 2.089 178.927 176.870 -0.053 0.000 1.077 90 L CA 1.834 56.651 54.840 -0.038 0.000 0.747 90 L CB -0.647 41.394 42.059 -0.030 0.000 0.896 90 L HN 0.271 nan 8.230 nan 0.000 0.432 91 T N -0.877 113.629 114.554 -0.081 0.000 2.737 91 T HA -0.129 4.220 4.350 -0.003 0.000 0.265 91 T C 1.902 176.547 174.700 -0.092 0.000 1.038 91 T CA 1.180 63.229 62.100 -0.085 0.000 1.144 91 T CB -0.397 68.410 68.868 -0.103 0.000 0.866 91 T HN 0.422 nan 8.240 nan 0.000 0.434 92 A N 1.453 124.195 122.820 -0.130 0.000 1.972 92 A HA 0.195 4.514 4.320 -0.003 0.000 0.219 92 A C 2.563 180.100 177.584 -0.079 0.000 1.169 92 A CA 1.641 53.602 52.037 -0.127 0.000 0.635 92 A CB -0.941 17.943 19.000 -0.193 0.000 0.810 92 A HN 0.501 nan 8.150 nan 0.000 0.446 93 A N -0.091 122.695 122.820 -0.057 0.000 2.121 93 A HA 0.057 4.375 4.320 -0.003 0.000 0.218 93 A C 1.976 179.553 177.584 -0.013 0.000 1.154 93 A CA 1.822 53.846 52.037 -0.021 0.000 0.679 93 A CB -0.471 18.527 19.000 -0.003 0.000 0.795 93 A HN 1.040 nan 8.150 nan 0.000 0.458 94 S N -1.684 114.003 115.700 -0.021 0.000 2.749 94 S HA 0.317 4.785 4.470 -0.003 0.000 0.246 94 S C 1.102 175.695 174.600 -0.012 0.000 1.023 94 S CA -0.126 58.070 58.200 -0.007 0.000 1.012 94 S CB -0.508 62.685 63.200 -0.011 0.000 0.942 94 S HN 0.365 nan 8.310 nan 0.000 0.531 95 I N 1.662 122.217 120.570 -0.025 0.000 2.454 95 I HA -0.135 4.033 4.170 -0.003 0.000 0.254 95 I C 2.727 178.838 176.117 -0.011 0.000 1.156 95 I CA 1.413 62.697 61.300 -0.028 0.000 1.433 95 I CB -0.245 37.730 38.000 -0.042 0.000 1.082 95 I HN 0.381 nan 8.210 nan 0.000 0.432 96 T N -0.079 114.478 114.554 0.003 0.000 2.942 96 T HA 0.014 4.363 4.350 -0.003 0.000 0.265 96 T C 1.903 176.658 174.700 0.091 0.000 1.062 96 T CA 1.197 63.316 62.100 0.031 0.000 1.139 96 T CB 0.054 68.931 68.868 0.015 0.000 0.883 96 T HN 0.426 nan 8.240 nan 0.000 0.468 97 A N 1.089 123.957 122.820 0.081 0.000 1.873 97 A HA 0.002 4.321 4.320 -0.003 0.000 0.215 97 A C 2.532 180.096 177.584 -0.034 0.000 1.186 97 A CA 1.805 53.874 52.037 0.052 0.000 0.616 97 A CB -1.151 17.864 19.000 0.025 0.000 0.823 97 A HN 0.586 nan 8.150 nan 0.000 0.442 98 V N -1.953 117.945 119.914 -0.027 0.000 2.594 98 V HA -0.202 3.917 4.120 -0.003 0.000 0.253 98 V C 1.980 178.055 176.094 -0.031 0.000 1.069 98 V CA 2.178 64.454 62.300 -0.040 0.000 1.082 98 V CB -1.371 30.431 31.823 -0.034 0.000 0.680 98 V HN 0.536 nan 8.190 nan 0.000 0.469 99 c N 1.473 120.067 118.600 -0.011 0.000 2.576 99 c HA 0.315 4.884 4.570 -0.003 0.000 0.267 99 c C 1.410 175.510 174.090 0.017 0.000 1.364 99 c CA 0.081 56.409 56.329 -0.002 0.000 1.723 99 c CB -1.639 40.872 42.510 0.002 0.000 1.778 99 c HN 0.765 nan 8.230 nan 0.000 0.572 100 R N -1.050 119.458 120.500 0.014 0.000 3.416 100 R HA -0.197 4.141 4.340 -0.003 0.000 0.263 100 R C -1.001 175.427 176.300 0.214 0.000 1.053 100 R CA 0.417 56.538 56.100 0.035 0.000 0.705 100 R CB -2.192 28.088 30.300 -0.033 0.000 1.124 100 R HN 0.333 nan 8.270 nan 0.000 0.444 101 L N 2.112 123.475 121.223 0.233 0.000 2.298 101 L HA 0.462 4.801 4.340 -0.003 0.000 0.284 101 L C -1.703 175.220 176.870 0.089 0.000 1.013 101 L CA -2.325 52.602 54.840 0.146 0.000 0.824 101 L CB 1.468 43.565 42.059 0.064 0.000 1.221 101 L HN -0.043 nan 8.230 nan 0.000 0.418 102 P HA 0.338 nan 4.420 nan 0.000 0.274 102 P C -0.718 176.421 177.300 -0.267 0.000 1.231 102 P CA -0.296 62.533 63.100 -0.451 0.000 0.790 102 P CB 1.207 32.589 31.700 -0.530 0.000 0.951 103 I N -0.047 120.342 120.570 -0.301 0.000 2.846 103 I HA 0.627 4.795 4.170 -0.003 0.000 0.307 103 I C -0.295 175.617 176.117 -0.343 0.000 1.053 103 I CA -1.442 59.707 61.300 -0.252 0.000 1.050 103 I CB 1.989 39.888 38.000 -0.169 0.000 1.239 103 I HN 0.137 nan 8.210 nan 0.000 0.439 104 V N 4.553 124.190 119.914 -0.462 0.000 2.370 104 V HA 0.385 4.503 4.120 -0.003 0.000 0.279 104 V C 0.766 176.614 176.094 -0.409 0.000 1.029 104 V CA -0.140 61.811 62.300 -0.583 0.000 0.870 104 V CB 1.287 32.415 31.823 -1.158 0.000 0.984 104 V HN 0.802 nan 8.190 nan 0.000 0.451 105 V N 4.821 124.568 119.914 -0.279 0.000 2.295 105 V HA 0.014 4.132 4.120 -0.003 0.000 0.246 105 V C 0.979 177.000 176.094 -0.121 0.000 1.049 105 V CA 2.352 64.556 62.300 -0.160 0.000 1.024 105 V CB -1.054 30.701 31.823 -0.114 0.000 0.648 105 V HN 1.196 nan 8.190 nan 0.000 0.447 106 D N -3.359 116.963 120.400 -0.130 0.000 3.376 106 D HA 0.380 5.018 4.640 -0.003 0.000 0.344 106 D C 0.799 177.129 176.300 0.050 0.000 1.428 106 D CA 0.085 54.069 54.000 -0.025 0.000 0.949 106 D CB 0.589 41.392 40.800 0.006 0.000 1.451 106 D HN -0.015 nan 8.370 nan 0.000 0.578 107 A N -0.160 122.750 122.820 0.150 0.000 2.076 107 A HA -0.071 4.248 4.320 -0.003 0.000 0.220 107 A C 1.958 179.650 177.584 0.181 0.000 1.160 107 A CA 2.662 54.839 52.037 0.233 0.000 0.653 107 A CB -1.319 17.764 19.000 0.138 0.000 0.801 107 A HN 0.689 nan 8.150 nan 0.000 0.455 108 S N -1.540 114.212 115.700 0.086 0.000 2.400 108 S HA 0.184 4.652 4.470 -0.003 0.000 0.232 108 S C 1.720 176.351 174.600 0.052 0.000 1.025 108 S CA 1.486 59.719 58.200 0.054 0.000 0.993 108 S CB -0.762 62.445 63.200 0.012 0.000 0.808 108 S HN 1.971 nan 8.310 nan 0.000 0.478 109 G N 0.880 109.676 108.800 -0.007 0.000 2.175 109 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.244 109 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.244 109 G C -0.507 174.297 174.900 -0.159 0.000 0.982 109 G CA -0.024 45.015 45.100 -0.101 0.000 0.641 109 G HN 0.537 nan 8.290 nan 0.000 0.527 110 D N 1.297 121.621 120.400 -0.126 0.000 2.531 110 D HA 0.439 5.077 4.640 -0.003 0.000 0.239 110 D C 1.122 177.310 176.300 -0.186 0.000 1.144 110 D CA 1.407 55.334 54.000 -0.121 0.000 0.869 110 D CB 0.825 41.573 40.800 -0.087 0.000 1.160 110 D HN 0.531 nan 8.370 nan 0.000 0.484 111 G N 0.304 108.998 108.800 -0.177 0.000 2.451 111 G HA2 0.669 4.628 3.960 -0.003 0.000 0.303 111 G HA3 0.669 4.628 3.960 -0.003 0.000 0.303 111 G C -0.737 174.037 174.900 -0.209 0.000 1.166 111 G CA -0.050 44.911 45.100 -0.232 0.000 0.884 111 G HN 0.621 nan 8.290 nan 0.000 0.514 112 A N -0.368 122.287 122.820 -0.276 0.000 2.536 112 A HA 0.647 4.966 4.320 -0.003 0.000 0.293 112 A C -1.243 176.130 177.584 -0.352 0.000 1.119 112 A CA -0.573 51.335 52.037 -0.215 0.000 0.654 112 A CB 0.347 19.284 19.000 -0.105 0.000 1.291 112 A HN 0.660 nan 8.150 nan 0.000 0.439 113 Y N -0.831 119.439 120.300 -0.050 0.000 2.557 113 Y HA 0.522 5.071 4.550 -0.001 0.000 0.247 113 Y C 0.187 176.062 175.900 -0.041 0.000 1.164 113 Y CA 0.029 58.102 58.100 -0.045 0.000 1.218 113 Y CB 1.479 39.917 38.460 -0.036 0.000 1.210 113 Y HN 0.381 nan 8.280 nan 0.000 0.529 114 V N -0.295 119.652 119.914 0.054 0.000 2.808 114 V HA 0.302 4.420 4.120 -0.003 0.000 0.308 114 V C -1.125 174.971 176.094 0.003 0.000 1.099 114 V CA -1.040 61.282 62.300 0.036 0.000 0.920 114 V CB 1.915 33.765 31.823 0.045 0.000 1.014 114 V HN 0.138 nan 8.190 nan 0.000 0.425 115 c N 5.826 124.431 118.600 0.007 0.000 2.176 115 c HA 0.274 4.842 4.570 -0.003 0.000 0.329 115 c C 1.613 175.723 174.090 0.034 0.000 1.113 115 c CA -0.844 55.492 56.329 0.012 0.000 1.562 115 c CB -0.327 42.195 42.510 0.020 0.000 2.040 115 c HN 1.040 nan 8.230 nan 0.000 0.460 116 K N 1.908 122.324 120.400 0.026 0.000 2.211 116 K HA -0.135 4.183 4.320 -0.003 0.000 0.203 116 K C 1.279 177.922 176.600 0.071 0.000 1.050 116 K CA 1.916 58.225 56.287 0.037 0.000 0.945 116 K CB -0.031 32.481 32.500 0.019 0.000 0.732 116 K HN 0.686 nan 8.250 nan 0.000 0.451 117 D N 1.659 122.109 120.400 0.084 0.000 2.144 117 D HA -0.144 4.494 4.640 -0.003 0.000 0.199 117 D C 2.019 178.510 176.300 0.317 0.000 0.984 117 D CA 1.026 55.113 54.000 0.145 0.000 0.834 117 D CB -0.474 40.362 40.800 0.060 0.000 0.955 117 D HN 0.191 nan 8.370 nan 0.000 0.465 118 V N 1.474 121.550 119.914 0.270 0.000 2.453 118 V HA -0.092 4.026 4.120 -0.003 0.000 0.247 118 V C 2.855 179.028 176.094 0.132 0.000 1.048 118 V CA 1.479 63.913 62.300 0.223 0.000 1.049 118 V CB -0.793 31.087 31.823 0.094 0.000 0.672 118 V HN 0.342 nan 8.190 nan 0.000 0.457 119 A N -0.076 122.802 122.820 0.097 0.000 2.067 119 A HA 0.070 4.389 4.320 -0.003 0.000 0.219 119 A C 2.109 179.749 177.584 0.093 0.000 1.158 119 A CA 1.665 53.742 52.037 0.067 0.000 0.661 119 A CB -0.373 18.651 19.000 0.041 0.000 0.801 119 A HN 0.581 nan 8.150 nan 0.000 0.452 120 A N -2.092 120.806 122.820 0.131 0.000 2.387 120 A HA 0.374 4.692 4.320 -0.003 0.000 0.234 120 A C 0.509 178.182 177.584 0.148 0.000 1.253 120 A CA -0.570 51.536 52.037 0.115 0.000 0.894 120 A CB -0.532 18.523 19.000 0.092 0.000 0.963 120 A HN 0.479 nan 8.150 nan 0.000 0.508 121 Y N 1.648 121.991 120.300 0.072 0.000 2.904 121 Y HA 0.111 4.660 4.550 -0.003 0.000 0.336 121 Y C -1.735 174.163 175.900 -0.004 0.000 1.263 121 Y CA -0.467 57.651 58.100 0.029 0.000 1.547 121 Y CB 0.846 39.232 38.460 -0.123 0.000 1.272 121 Y HN 0.156 nan 8.280 nan 0.000 0.596 122 P HA 0.141 nan 4.420 nan 0.000 0.269 122 P C -0.316 176.805 177.300 -0.298 0.000 1.478 122 P CA 0.279 62.733 63.100 -1.076 0.000 1.045 122 P CB 0.641 31.714 31.700 -1.046 0.000 1.512 123 D N 0.194 120.543 120.400 -0.085 0.000 2.454 123 D HA 0.086 4.724 4.640 -0.003 0.000 0.247 123 D C 1.173 177.521 176.300 0.080 0.000 1.143 123 D CA 0.397 54.399 54.000 0.003 0.000 0.972 123 D CB -0.349 40.447 40.800 -0.008 0.000 1.070 123 D HN 0.057 nan 8.370 nan 0.000 0.433 124 A N 0.000 122.884 122.820 0.107 0.000 2.254 124 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 124 A CA 0.000 52.086 52.037 0.082 0.000 0.836 124 A CB 0.000 19.043 19.000 0.072 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486