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 2gn5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYVDLGNE YPVLVKITLD DATA SEQUENCE EGQPAYAPGL YTVHLSSFKV GQFGSLMIDR LRLVPAK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 I N 3.285 123.863 120.570 0.013 0.000 3.279 2 I HA -0.224 3.947 4.170 0.002 0.000 0.294 2 I C 0.401 176.535 176.117 0.029 0.000 1.263 2 I CA 1.104 62.417 61.300 0.021 0.000 1.389 2 I CB 0.202 38.213 38.000 0.019 0.000 1.329 2 I HN 0.360 nan 8.210 nan 0.000 0.594 3 K N 3.176 123.599 120.400 0.039 0.000 2.209 3 K HA 0.408 4.729 4.320 0.002 0.000 0.252 3 K C 0.804 177.443 176.600 0.065 0.000 1.062 3 K CA -0.378 55.943 56.287 0.057 0.000 1.003 3 K CB 0.229 32.767 32.500 0.065 0.000 1.495 3 K HN 0.379 nan 8.250 nan 0.000 0.641 4 V N -1.820 118.145 119.914 0.085 0.000 3.306 4 V HA -0.048 4.073 4.120 0.002 0.000 0.264 4 V C -0.175 175.954 176.094 0.059 0.000 1.149 4 V CA 0.479 62.831 62.300 0.086 0.000 1.143 4 V CB -1.736 30.154 31.823 0.113 0.000 0.767 4 V HN 0.903 nan 8.190 nan 0.000 0.476 5 E N 0.704 120.935 120.200 0.051 0.000 2.708 5 E HA -0.239 4.112 4.350 0.002 0.000 0.150 5 E C -0.102 176.529 176.600 0.052 0.000 1.853 5 E CA 0.815 57.245 56.400 0.049 0.000 0.643 5 E CB -1.951 27.777 29.700 0.048 0.000 1.078 5 E HN 0.739 nan 8.360 nan 0.000 0.345 6 I N 1.652 122.254 120.570 0.053 0.000 3.399 6 I HA 0.035 4.206 4.170 0.002 0.000 0.345 6 I C 1.243 177.425 176.117 0.107 0.000 1.512 6 I CA -0.898 60.441 61.300 0.065 0.000 1.047 6 I CB -0.032 37.970 38.000 0.004 0.000 1.552 6 I HN 0.189 nan 8.210 nan 0.000 0.494 7 K N 1.709 122.168 120.400 0.100 0.000 2.081 7 K HA -0.139 4.181 4.320 0.002 0.000 0.222 7 K C -1.746 174.925 176.600 0.118 0.000 1.055 7 K CA 1.972 58.307 56.287 0.080 0.000 0.954 7 K CB -2.085 30.448 32.500 0.055 0.000 0.732 7 K HN 0.354 nan 8.250 nan 0.000 0.458 8 P HA 0.082 nan 4.420 nan 0.000 0.293 8 P C -1.487 175.965 177.300 0.254 0.000 0.735 8 P CA -0.472 62.742 63.100 0.189 0.000 0.913 8 P CB 0.402 32.141 31.700 0.066 0.000 1.181 9 S N 0.198 115.966 115.700 0.112 0.000 2.695 9 S HA 0.319 4.790 4.470 0.002 0.000 0.275 9 S C 0.298 174.706 174.600 -0.319 0.000 1.203 9 S CA -0.422 57.784 58.200 0.010 0.000 1.061 9 S CB -0.455 62.861 63.200 0.193 0.000 1.152 9 S HN 0.139 nan 8.310 nan 0.000 0.495 10 Q N 1.036 120.239 119.800 -0.995 0.000 2.312 10 Q HA 0.405 4.746 4.340 0.002 0.000 0.236 10 Q C 1.390 177.046 176.000 -0.573 0.000 0.965 10 Q CA -0.425 54.761 55.803 -1.028 0.000 0.894 10 Q CB 0.731 28.624 28.738 -1.409 0.000 1.225 10 Q HN 0.625 nan 8.270 nan 0.000 0.478 11 A N 1.306 123.942 122.820 -0.306 0.000 1.986 11 A HA -0.293 4.028 4.320 0.002 0.000 0.220 11 A C 1.958 179.496 177.584 -0.077 0.000 1.171 11 A CA 2.108 54.063 52.037 -0.136 0.000 0.640 11 A CB -0.469 18.485 19.000 -0.076 0.000 0.811 11 A HN 0.888 nan 8.150 nan 0.000 0.451 12 Q N -0.502 119.251 119.800 -0.077 0.000 2.124 12 Q HA -0.121 4.220 4.340 0.002 0.000 0.202 12 Q C -0.059 176.083 176.000 0.237 0.000 0.977 12 Q CA 0.995 56.862 55.803 0.106 0.000 0.850 12 Q CB -0.250 28.706 28.738 0.363 0.000 0.901 12 Q HN 0.724 nan 8.270 nan 0.000 0.429 13 F N 0.776 120.726 119.950 -0.001 0.000 2.567 13 F HA 0.288 4.817 4.527 0.003 0.000 0.352 13 F C 0.612 176.434 175.800 0.037 0.000 1.229 13 F CA -0.934 57.078 58.000 0.019 0.000 1.228 13 F CB 0.522 39.598 39.000 0.128 0.000 1.568 13 F HN -0.089 nan 8.300 nan 0.000 0.634 14 T N -1.530 113.108 114.554 0.141 0.000 3.138 14 T HA 0.006 4.357 4.350 0.002 0.000 0.245 14 T C 1.003 175.749 174.700 0.077 0.000 0.982 14 T CA 0.323 62.476 62.100 0.089 0.000 1.134 14 T CB -0.076 68.818 68.868 0.043 0.000 1.032 14 T HN 0.551 nan 8.240 nan 0.000 0.442 15 T N 1.923 116.500 114.554 0.040 0.000 1.648 15 T HA -0.219 4.132 4.350 0.002 0.000 0.507 15 T C -0.212 174.501 174.700 0.023 0.000 0.856 15 T CA 1.910 64.022 62.100 0.021 0.000 2.185 15 T CB -0.195 68.703 68.868 0.051 0.000 1.424 15 T HN 0.865 nan 8.240 nan 0.000 0.443 16 R N -0.302 120.204 120.500 0.009 0.000 8.450 16 R HA 0.080 4.421 4.340 0.002 0.000 0.243 16 R C -1.804 174.495 176.300 -0.002 0.000 0.828 16 R CA 0.426 56.525 56.100 -0.002 0.000 2.048 16 R CB -1.167 29.122 30.300 -0.018 0.000 1.134 16 R HN 1.173 nan 8.270 nan 0.000 1.004 17 S N 1.453 117.155 115.700 0.002 0.000 2.605 17 S HA 0.267 4.738 4.470 0.002 0.000 0.142 17 S C 0.843 175.445 174.600 0.004 0.000 1.452 17 S CA -0.237 57.965 58.200 0.003 0.000 1.240 17 S CB 1.138 64.342 63.200 0.006 0.000 1.538 17 S HN 1.204 nan 8.310 nan 0.000 0.394 18 G N 1.732 110.531 108.800 -0.001 0.000 3.969 18 G HA2 -0.197 3.764 3.960 0.002 0.000 0.219 18 G HA3 -0.197 3.764 3.960 0.002 0.000 0.219 18 G C 1.124 176.025 174.900 0.002 0.000 0.944 18 G CA 0.556 45.655 45.100 -0.001 0.000 0.779 18 G HN 1.931 nan 8.290 nan 0.000 0.718 19 V N -2.818 117.098 119.914 0.004 0.000 1.929 19 V HA -0.249 3.872 4.120 0.002 0.000 0.064 19 V C 0.725 176.823 176.094 0.008 0.000 0.499 19 V CA 2.052 64.356 62.300 0.007 0.000 1.436 19 V CB -1.450 30.377 31.823 0.007 0.000 1.694 19 V HN 0.596 nan 8.190 nan 0.000 0.779 20 S N -1.648 114.056 115.700 0.007 0.000 3.725 20 S HA 0.547 5.018 4.470 0.002 0.000 0.307 20 S C 0.151 174.757 174.600 0.009 0.000 1.149 20 S CA -0.143 58.063 58.200 0.010 0.000 1.207 20 S CB 1.281 64.490 63.200 0.014 0.000 1.611 20 S HN 0.723 nan 8.310 nan 0.000 0.592 21 R N 0.052 120.559 120.500 0.011 0.000 2.091 21 R HA 0.541 4.882 4.340 0.002 0.000 0.121 21 R C -1.246 175.059 176.300 0.009 0.000 1.812 21 R CA 0.042 56.147 56.100 0.009 0.000 1.565 21 R CB 0.091 30.396 30.300 0.008 0.000 1.305 21 R HN 0.441 nan 8.270 nan 0.000 0.467 22 Q N -0.561 119.246 119.800 0.012 0.000 2.281 22 Q HA 0.502 4.843 4.340 0.002 0.000 0.263 22 Q C -1.165 174.847 176.000 0.021 0.000 0.989 22 Q CA -0.474 55.337 55.803 0.014 0.000 0.852 22 Q CB 1.960 30.704 28.738 0.011 0.000 1.337 22 Q HN 0.737 nan 8.270 nan 0.000 0.418 23 G N 0.902 109.720 108.800 0.030 0.000 3.108 23 G HA2 0.848 4.809 3.960 0.002 0.000 0.268 23 G HA3 0.848 4.809 3.960 0.002 0.000 0.268 23 G C -0.483 174.447 174.900 0.050 0.000 1.361 23 G CA -0.421 44.709 45.100 0.050 0.000 1.047 23 G HN 0.421 nan 8.290 nan 0.000 0.540 24 K N -2.355 118.092 120.400 0.078 0.000 2.828 24 K HA 0.257 4.578 4.320 0.002 0.000 0.299 24 K C -1.990 174.677 176.600 0.112 0.000 2.714 24 K CA -0.055 56.269 56.287 0.063 0.000 1.435 24 K CB -0.877 31.644 32.500 0.036 0.000 3.131 24 K HN 0.182 nan 8.250 nan 0.000 0.496 25 P HA -0.127 nan 4.420 nan 0.000 0.219 25 P C -0.659 177.030 177.300 0.649 0.000 1.145 25 P CA 1.463 64.699 63.100 0.227 0.000 0.813 25 P CB -0.001 31.727 31.700 0.047 0.000 0.771 26 Y N -1.657 118.641 120.300 -0.002 0.000 2.441 26 Y HA 0.202 4.756 4.550 0.007 0.000 0.345 26 Y C 0.433 176.331 175.900 -0.003 0.000 1.129 26 Y CA -1.103 56.996 58.100 -0.003 0.000 1.333 26 Y CB 0.991 39.449 38.460 -0.002 0.000 1.104 26 Y HN -0.166 nan 8.280 nan 0.000 0.551 27 S N 2.921 118.680 115.700 0.098 0.000 2.745 27 S HA 0.829 5.300 4.470 0.002 0.000 0.292 27 S C -0.943 173.678 174.600 0.035 0.000 1.133 27 S CA -0.601 57.635 58.200 0.061 0.000 0.998 27 S CB 1.768 64.989 63.200 0.036 0.000 1.087 27 S HN 0.534 nan 8.310 nan 0.000 0.551 28 L N 2.279 123.517 121.223 0.025 0.000 2.620 28 L HA 0.349 4.690 4.340 0.002 0.000 0.261 28 L C -0.979 175.895 176.870 0.006 0.000 0.978 28 L CA -0.567 54.281 54.840 0.014 0.000 0.897 28 L CB 1.663 43.736 42.059 0.023 0.000 1.207 28 L HN 0.854 nan 8.230 nan 0.000 0.425 29 N N 1.891 120.591 118.700 0.000 0.000 2.555 29 N HA 0.122 4.863 4.740 0.002 0.000 0.244 29 N C -0.392 175.112 175.510 -0.009 0.000 1.114 29 N CA -0.448 52.598 53.050 -0.006 0.000 0.963 29 N CB 1.675 40.156 38.487 -0.010 0.000 1.276 29 N HN 0.434 nan 8.380 nan 0.000 0.510 30 E N 2.350 122.545 120.200 -0.008 0.000 2.751 30 E HA 0.066 4.417 4.350 0.002 0.000 0.219 30 E C -0.772 175.819 176.600 -0.014 0.000 1.060 30 E CA -0.594 55.800 56.400 -0.010 0.000 0.893 30 E CB 0.283 29.980 29.700 -0.004 0.000 1.300 30 E HN 0.555 nan 8.360 nan 0.000 0.433 31 Q N 1.209 120.995 119.800 -0.023 0.000 2.221 31 Q HA 0.673 5.014 4.340 0.002 0.000 0.242 31 Q C -0.624 175.363 176.000 -0.021 0.000 0.940 31 Q CA -0.765 55.023 55.803 -0.025 0.000 0.896 31 Q CB 1.910 30.627 28.738 -0.035 0.000 1.226 31 Q HN 0.297 nan 8.270 nan 0.000 0.463 32 L N 0.526 121.743 121.223 -0.010 0.000 2.422 32 L HA 0.711 5.052 4.340 0.002 0.000 0.264 32 L C -1.541 175.347 176.870 0.029 0.000 0.984 32 L CA -0.744 54.100 54.840 0.008 0.000 0.819 32 L CB 2.558 44.625 42.059 0.013 0.000 1.330 32 L HN 0.934 nan 8.230 nan 0.000 0.410 33 C N 2.101 121.434 119.300 0.055 0.000 2.880 33 C HA 0.424 4.885 4.460 0.002 0.000 0.320 33 C C -0.533 174.547 174.990 0.150 0.000 1.176 33 C CA -0.813 58.268 59.018 0.105 0.000 1.390 33 C CB 1.299 29.112 27.740 0.121 0.000 1.846 33 C HN 0.740 nan 8.230 nan 0.000 0.478 34 Y N 3.238 123.552 120.300 0.022 0.000 2.357 34 Y HA 0.566 5.119 4.550 0.005 0.000 0.340 34 Y C 0.373 176.297 175.900 0.041 0.000 1.260 34 Y CA 1.128 59.187 58.100 -0.069 0.000 1.425 34 Y CB 0.907 39.255 38.460 -0.187 0.000 1.326 34 Y HN 0.730 nan 8.280 nan 0.000 0.580 35 V N 2.566 122.532 119.914 0.088 0.000 3.252 35 V HA 0.402 4.523 4.120 0.002 0.000 0.294 35 V C -2.221 173.840 176.094 -0.054 0.000 1.661 35 V CA -0.263 62.154 62.300 0.195 0.000 1.030 35 V CB 2.316 34.226 31.823 0.145 0.000 1.131 35 V HN 0.965 nan 8.190 nan 0.000 0.480 36 D N 1.266 121.737 120.400 0.118 0.000 2.717 36 D HA 0.583 5.224 4.640 0.002 0.000 0.223 36 D C -1.429 174.927 176.300 0.093 0.000 1.240 36 D CA -0.135 53.905 54.000 0.066 0.000 0.801 36 D CB 1.629 42.452 40.800 0.039 0.000 1.556 36 D HN 1.196 nan 8.370 nan 0.000 0.462 37 L N -0.419 120.835 121.223 0.053 0.000 2.445 37 L HA 0.871 5.212 4.340 0.002 0.000 0.262 37 L C 0.094 177.002 176.870 0.064 0.000 0.974 37 L CA -0.377 54.500 54.840 0.061 0.000 0.822 37 L CB 2.355 44.435 42.059 0.035 0.000 1.339 37 L HN 0.631 nan 8.230 nan 0.000 0.409 38 G N 2.895 111.739 108.800 0.072 0.000 2.178 38 G HA2 0.022 3.983 3.960 0.002 0.000 0.276 38 G HA3 0.022 3.983 3.960 0.002 0.000 0.276 38 G C -0.200 174.733 174.900 0.056 0.000 1.038 38 G CA 0.285 45.425 45.100 0.067 0.000 1.177 38 G HN 0.926 nan 8.290 nan 0.000 0.396 39 N N 1.194 119.934 118.700 0.066 0.000 3.189 39 N HA 0.060 4.801 4.740 0.002 0.000 0.204 39 N C 1.494 177.031 175.510 0.046 0.000 1.231 39 N CA 0.451 53.534 53.050 0.055 0.000 1.130 39 N CB 0.823 39.343 38.487 0.055 0.000 1.393 39 N HN 0.601 nan 8.380 nan 0.000 0.540 40 E N -1.452 118.777 120.200 0.050 0.000 2.713 40 E HA 0.136 4.487 4.350 0.002 0.000 0.201 40 E C -0.437 176.223 176.600 0.100 0.000 0.935 40 E CA -0.043 56.391 56.400 0.056 0.000 1.273 40 E CB 1.342 31.075 29.700 0.056 0.000 1.221 40 E HN 0.207 nan 8.360 nan 0.000 0.547 41 Y N 1.241 121.550 120.300 0.014 0.000 2.433 41 Y HA 0.247 4.797 4.550 0.000 0.000 0.337 41 Y C -2.436 173.477 175.900 0.021 0.000 1.026 41 Y CA -2.587 55.524 58.100 0.018 0.000 1.037 41 Y CB 2.219 40.690 38.460 0.017 0.000 1.245 41 Y HN -0.124 nan 8.280 nan 0.000 0.443 42 P HA -0.124 nan 4.420 nan 0.000 0.116 42 P C -0.797 176.605 177.300 0.170 0.000 0.836 42 P CA 0.965 64.201 63.100 0.226 0.000 1.148 42 P CB -0.492 31.377 31.700 0.282 0.000 1.585 43 V N 0.004 119.978 119.914 0.101 0.000 3.204 43 V HA 0.267 4.388 4.120 0.002 0.000 0.298 43 V C -0.331 175.740 176.094 -0.038 0.000 1.328 43 V CA -1.558 60.763 62.300 0.035 0.000 1.035 43 V CB 2.085 33.910 31.823 0.003 0.000 1.095 43 V HN 0.005 nan 8.190 nan 0.000 0.442 44 L N 3.223 124.374 121.223 -0.120 0.000 3.159 44 L HA 0.012 4.353 4.340 0.002 0.000 0.317 44 L C -0.066 176.636 176.870 -0.280 0.000 0.930 44 L CA 1.525 56.198 54.840 -0.278 0.000 0.983 44 L CB -0.352 41.461 42.059 -0.410 0.000 1.544 44 L HN 1.047 nan 8.230 nan 0.000 0.477 45 V N 2.862 122.625 119.914 -0.251 0.000 3.141 45 V HA 0.686 4.807 4.120 0.002 0.000 0.312 45 V C -0.637 175.346 176.094 -0.186 0.000 1.157 45 V CA -1.112 61.073 62.300 -0.193 0.000 1.041 45 V CB 2.184 33.943 31.823 -0.107 0.000 1.071 45 V HN 0.663 nan 8.190 nan 0.000 0.441 46 K N 2.906 123.237 120.400 -0.116 0.000 2.413 46 K HA 0.550 4.871 4.320 0.002 0.000 0.257 46 K C -1.376 175.212 176.600 -0.020 0.000 0.946 46 K CA -0.649 55.612 56.287 -0.043 0.000 0.823 46 K CB 1.887 34.378 32.500 -0.016 0.000 1.109 46 K HN 0.870 nan 8.250 nan 0.000 0.427 47 I N 3.382 123.959 120.570 0.012 0.000 2.416 47 I HA 0.036 4.206 4.170 0.002 0.000 0.288 47 I C 0.403 176.530 176.117 0.017 0.000 1.051 47 I CA -0.157 61.154 61.300 0.018 0.000 1.375 47 I CB 1.567 39.607 38.000 0.066 0.000 1.407 47 I HN 0.671 nan 8.210 nan 0.000 0.516 48 T N 7.459 122.013 114.554 0.000 0.000 3.250 48 T HA 0.454 4.805 4.350 0.002 0.000 0.391 48 T C 0.225 174.917 174.700 -0.013 0.000 1.502 48 T CA -0.667 61.430 62.100 -0.006 0.000 1.320 48 T CB -0.359 68.504 68.868 -0.008 0.000 1.102 48 T HN 0.357 nan 8.240 nan 0.000 0.610 49 L N 2.303 123.515 121.223 -0.019 0.000 2.257 49 L HA 0.331 4.671 4.340 0.002 0.000 0.208 49 L C 0.528 177.371 176.870 -0.044 0.000 1.157 49 L CA -0.440 54.375 54.840 -0.041 0.000 0.836 49 L CB -0.117 41.882 42.059 -0.100 0.000 1.175 49 L HN 0.575 nan 8.230 nan 0.000 0.589 50 D N -1.702 118.658 120.400 -0.067 0.000 2.362 50 D HA 0.329 4.970 4.640 0.002 0.000 0.247 50 D C -1.116 175.144 176.300 -0.066 0.000 1.050 50 D CA -0.853 53.115 54.000 -0.054 0.000 0.839 50 D CB 1.101 41.873 40.800 -0.047 0.000 1.283 50 D HN 0.318 nan 8.370 nan 0.000 0.477 51 E N 1.407 121.580 120.200 -0.045 0.000 2.014 51 E HA 0.535 4.886 4.350 0.002 0.000 0.275 51 E C 0.586 177.166 176.600 -0.033 0.000 0.997 51 E CA -1.057 55.321 56.400 -0.037 0.000 0.804 51 E CB 0.801 30.484 29.700 -0.027 0.000 1.090 51 E HN 0.794 nan 8.360 nan 0.000 0.401 52 G N 3.158 111.936 108.800 -0.038 0.000 4.197 52 G HA2 -0.192 3.768 3.960 0.002 0.000 0.197 52 G HA3 -0.192 3.768 3.960 0.002 0.000 0.197 52 G C -0.539 174.338 174.900 -0.038 0.000 1.033 52 G CA -0.641 44.441 45.100 -0.029 0.000 0.876 52 G HN 0.365 nan 8.290 nan 0.000 0.314 53 Q N 2.811 122.578 119.800 -0.055 0.000 2.628 53 Q HA 0.365 4.706 4.340 0.002 0.000 0.234 53 Q C -2.465 173.456 176.000 -0.132 0.000 1.348 53 Q CA -1.162 54.585 55.803 -0.092 0.000 0.865 53 Q CB -0.729 27.960 28.738 -0.083 0.000 1.671 53 Q HN 0.269 nan 8.270 nan 0.000 0.552 54 P HA 0.011 nan 4.420 nan 0.000 0.271 54 P C -0.415 176.741 177.300 -0.241 0.000 1.238 54 P CA 0.176 63.198 63.100 -0.130 0.000 0.794 54 P CB 0.571 32.225 31.700 -0.076 0.000 0.959 55 A N 0.574 123.306 122.820 -0.146 0.000 2.287 55 A HA 0.380 4.701 4.320 0.002 0.000 0.273 55 A C -0.769 176.752 177.584 -0.105 0.000 1.091 55 A CA 0.101 52.039 52.037 -0.164 0.000 0.817 55 A CB -0.324 18.637 19.000 -0.065 0.000 1.069 55 A HN 0.405 nan 8.150 nan 0.000 0.492 56 Y N -0.451 119.889 120.300 0.066 0.000 2.335 56 Y HA 0.516 5.065 4.550 -0.002 0.000 0.323 56 Y C 0.855 176.869 175.900 0.191 0.000 1.224 56 Y CA 0.215 58.410 58.100 0.158 0.000 1.241 56 Y CB 1.236 39.633 38.460 -0.106 0.000 1.235 56 Y HN 0.829 nan 8.280 nan 0.000 0.492 57 A N 2.519 125.643 122.820 0.508 0.000 2.288 57 A HA 0.501 4.822 4.320 0.002 0.000 0.328 57 A C -1.991 175.753 177.584 0.265 0.000 1.123 57 A CA -2.065 50.131 52.037 0.265 0.000 0.861 57 A CB 0.512 19.629 19.000 0.195 0.000 1.272 57 A HN 0.649 nan 8.150 nan 0.000 0.490 58 P HA -0.191 nan 4.420 nan 0.000 0.224 58 P C 0.630 177.917 177.300 -0.023 0.000 1.138 58 P CA 1.906 65.017 63.100 0.017 0.000 0.791 58 P CB 0.102 31.793 31.700 -0.016 0.000 0.750 59 G N 0.283 109.049 108.800 -0.058 0.000 3.727 59 G HA2 0.399 4.360 3.960 0.002 0.000 0.301 59 G HA3 0.399 4.360 3.960 0.002 0.000 0.301 59 G C -0.481 174.373 174.900 -0.077 0.000 1.128 59 G CA -0.363 44.661 45.100 -0.126 0.000 1.545 59 G HN 0.231 nan 8.290 nan 0.000 0.555 60 L N 0.496 121.738 121.223 0.032 0.000 3.133 60 L HA -0.167 4.174 4.340 0.002 0.000 0.697 60 L C -1.872 174.938 176.870 -0.101 0.000 1.093 60 L CA -0.417 54.425 54.840 0.002 0.000 1.305 60 L CB -2.792 39.267 42.059 -0.000 0.000 1.841 60 L HN 0.525 nan 8.230 nan 0.000 0.896 61 Y N 2.839 123.093 120.300 -0.077 0.000 2.487 61 Y HA 0.785 5.339 4.550 0.006 0.000 0.337 61 Y C 1.179 177.020 175.900 -0.099 0.000 1.076 61 Y CA -0.195 57.828 58.100 -0.128 0.000 1.115 61 Y CB 2.080 40.418 38.460 -0.203 0.000 1.235 61 Y HN 0.704 nan 8.280 nan 0.000 0.468 62 T N 0.407 115.006 114.554 0.075 0.000 2.618 62 T HA 0.237 4.588 4.350 0.002 0.000 0.293 62 T C -1.442 173.246 174.700 -0.021 0.000 1.093 62 T CA -0.555 61.561 62.100 0.027 0.000 1.061 62 T CB 1.175 70.074 68.868 0.052 0.000 1.498 62 T HN 0.362 nan 8.240 nan 0.000 0.494 63 V N 3.409 123.331 119.914 0.013 0.000 2.720 63 V HA 0.217 4.337 4.120 0.002 0.000 0.307 63 V C 0.553 176.755 176.094 0.179 0.000 1.071 63 V CA 1.066 63.404 62.300 0.065 0.000 1.199 63 V CB -1.276 30.636 31.823 0.147 0.000 0.900 63 V HN 0.977 nan 8.190 nan 0.000 0.494 64 H N 4.175 123.191 119.070 -0.090 0.000 1.452 64 H HA -0.165 4.397 4.556 0.010 0.000 0.090 64 H C 0.090 175.405 175.328 -0.021 0.000 1.982 64 H CA 0.352 56.403 56.048 0.005 0.000 1.901 64 H CB -0.341 29.511 29.762 0.149 0.000 2.257 64 H HN 0.733 nan 8.280 nan 0.000 0.961 65 L N 0.355 121.723 121.223 0.242 0.000 2.912 65 L HA -0.217 4.124 4.340 0.002 0.000 0.588 65 L C 0.710 177.644 176.870 0.107 0.000 1.307 65 L CA 1.045 55.958 54.840 0.122 0.000 1.067 65 L CB -1.987 40.113 42.059 0.068 0.000 1.986 65 L HN 1.123 nan 8.230 nan 0.000 0.740 66 S N -1.684 114.106 115.700 0.150 0.000 4.158 66 S HA -0.271 4.199 4.470 0.002 0.000 0.623 66 S C 0.879 175.535 174.600 0.093 0.000 1.866 66 S CA 1.268 59.537 58.200 0.116 0.000 4.247 66 S CB -0.914 62.311 63.200 0.041 0.000 0.202 66 S HN 1.442 nan 8.310 nan 0.000 0.456 67 S N 0.966 116.656 115.700 -0.017 0.000 1.906 67 S HA -0.167 4.304 4.470 0.002 0.000 0.229 67 S C 0.426 174.924 174.600 -0.171 0.000 1.003 67 S CA 1.957 60.061 58.200 -0.160 0.000 1.559 67 S CB -2.069 60.904 63.200 -0.379 0.000 2.023 67 S HN 1.386 nan 8.310 nan 0.000 0.555 68 F N 0.315 120.183 119.950 -0.137 0.000 2.518 68 F HA 0.793 5.309 4.527 -0.019 0.000 0.338 68 F C 1.007 176.736 175.800 -0.118 0.000 1.065 68 F CA -1.199 56.722 58.000 -0.131 0.000 1.012 68 F CB 0.940 39.861 39.000 -0.132 0.000 1.297 68 F HN -0.149 nan 8.300 nan 0.000 0.489 69 K N -0.721 119.729 120.400 0.083 0.000 3.668 69 K HA 0.563 4.884 4.320 0.002 0.000 0.305 69 K C -0.350 176.220 176.600 -0.050 0.000 1.158 69 K CA 0.023 56.307 56.287 -0.005 0.000 1.442 69 K CB 1.117 33.609 32.500 -0.013 0.000 3.241 69 K HN 0.499 nan 8.250 nan 0.000 0.985 70 V N -2.087 117.772 119.914 -0.092 0.000 5.969 70 V HA 0.010 4.131 4.120 0.002 0.000 0.105 70 V C 0.766 176.704 176.094 -0.260 0.000 1.119 70 V CA 1.800 64.008 62.300 -0.154 0.000 0.604 70 V CB -0.390 31.364 31.823 -0.114 0.000 0.719 70 V HN 0.895 nan 8.190 nan 0.000 0.710 71 G N 0.816 109.505 108.800 -0.185 0.000 4.610 71 G HA2 -0.328 3.633 3.960 0.002 0.000 0.323 71 G HA3 -0.328 3.633 3.960 0.002 0.000 0.323 71 G C 0.279 174.978 174.900 -0.336 0.000 1.377 71 G CA 1.214 46.182 45.100 -0.221 0.000 1.023 71 G HN 0.931 nan 8.290 nan 0.000 0.755 72 Q N -0.349 119.054 119.800 -0.663 0.000 3.207 72 Q HA 0.641 4.982 4.340 0.002 0.000 0.224 72 Q C 1.404 176.737 176.000 -1.111 0.000 1.062 72 Q CA -0.017 55.043 55.803 -1.238 0.000 0.789 72 Q CB -0.551 26.575 28.738 -2.686 0.000 2.631 72 Q HN 0.675 nan 8.270 nan 0.000 0.409 73 F N -0.381 119.565 119.950 -0.006 0.000 2.738 73 F HA 0.375 4.904 4.527 0.002 0.000 0.301 73 F C 0.834 176.628 175.800 -0.010 0.000 1.269 73 F CA -0.426 57.569 58.000 -0.008 0.000 1.441 73 F CB -1.315 37.681 39.000 -0.007 0.000 1.101 73 F HN 0.142 nan 8.300 nan 0.000 0.545 74 G N 0.242 108.934 108.800 -0.179 0.000 2.319 74 G HA2 0.358 4.319 3.960 0.002 0.000 0.308 74 G HA3 0.358 4.319 3.960 0.002 0.000 0.308 74 G C -0.643 174.206 174.900 -0.084 0.000 1.117 74 G CA -0.503 44.524 45.100 -0.122 0.000 0.903 74 G HN 0.258 nan 8.290 nan 0.000 0.436 75 S N 1.194 116.872 115.700 -0.037 0.000 2.584 75 S HA 0.614 5.085 4.470 0.002 0.000 0.273 75 S C 0.029 174.627 174.600 -0.004 0.000 1.311 75 S CA -0.497 57.684 58.200 -0.032 0.000 1.034 75 S CB 0.300 63.461 63.200 -0.065 0.000 0.939 75 S HN 0.405 nan 8.310 nan 0.000 0.513 76 L N 4.379 125.611 121.223 0.015 0.000 2.401 76 L HA 0.437 4.778 4.340 0.002 0.000 0.266 76 L C 0.119 177.037 176.870 0.079 0.000 0.991 76 L CA -0.602 54.250 54.840 0.020 0.000 0.818 76 L CB 1.902 43.943 42.059 -0.031 0.000 1.321 76 L HN 0.685 nan 8.230 nan 0.000 0.413 77 M N 1.809 121.437 119.600 0.046 0.000 2.545 77 M HA 0.224 4.705 4.480 0.002 0.000 0.264 77 M C 0.741 177.020 176.300 -0.036 0.000 1.155 77 M CA 0.315 55.606 55.300 -0.014 0.000 1.162 77 M CB 0.507 33.056 32.600 -0.084 0.000 1.330 77 M HN 0.449 nan 8.290 nan 0.000 0.479 78 I N 1.405 121.964 120.570 -0.019 0.000 3.017 78 I HA -0.310 3.861 4.170 0.002 0.000 0.310 78 I C 0.309 176.409 176.117 -0.027 0.000 1.220 78 I CA 1.000 62.282 61.300 -0.029 0.000 1.450 78 I CB 0.292 38.272 38.000 -0.033 0.000 1.317 78 I HN 0.542 nan 8.210 nan 0.000 0.570 79 D N 2.807 123.187 120.400 -0.033 0.000 3.993 79 D HA -0.178 4.463 4.640 0.002 0.000 0.197 79 D C -0.314 175.962 176.300 -0.041 0.000 0.775 79 D CA 0.868 54.849 54.000 -0.032 0.000 2.036 79 D CB -0.383 40.402 40.800 -0.025 0.000 1.160 79 D HN 0.677 nan 8.370 nan 0.000 0.526 80 R N 0.482 120.950 120.500 -0.053 0.000 2.643 80 R HA 0.552 4.893 4.340 0.002 0.000 0.269 80 R C -1.273 174.972 176.300 -0.092 0.000 1.037 80 R CA -0.610 55.453 56.100 -0.060 0.000 0.894 80 R CB 1.039 31.319 30.300 -0.034 0.000 1.238 80 R HN 0.239 nan 8.270 nan 0.000 0.459 81 L N 4.429 125.600 121.223 -0.086 0.000 2.540 81 L HA 0.208 4.549 4.340 0.002 0.000 0.276 81 L C -0.264 176.571 176.870 -0.058 0.000 1.212 81 L CA 0.873 55.646 54.840 -0.112 0.000 0.893 81 L CB 0.146 42.147 42.059 -0.096 0.000 1.138 81 L HN 0.631 nan 8.230 nan 0.000 0.491 82 R N 5.042 125.497 120.500 -0.075 0.000 2.518 82 R HA 0.391 4.732 4.340 0.002 0.000 0.296 82 R C -1.298 174.935 176.300 -0.111 0.000 1.080 82 R CA -1.000 55.072 56.100 -0.047 0.000 0.922 82 R CB 1.721 32.019 30.300 -0.003 0.000 1.184 82 R HN 0.309 nan 8.270 nan 0.000 0.445 83 L N 3.363 124.481 121.223 -0.176 0.000 2.312 83 L HA 0.597 4.938 4.340 0.002 0.000 0.281 83 L C -0.037 176.727 176.870 -0.177 0.000 1.070 83 L CA -0.486 54.131 54.840 -0.372 0.000 0.805 83 L CB 1.601 43.023 42.059 -1.061 0.000 1.174 83 L HN 0.551 nan 8.230 nan 0.000 0.434 84 V N 5.566 125.426 119.914 -0.089 0.000 3.177 84 V HA 0.560 4.681 4.120 0.002 0.000 0.287 84 V C -2.730 173.512 176.094 0.248 0.000 1.465 84 V CA -1.558 60.824 62.300 0.135 0.000 1.020 84 V CB 2.512 34.367 31.823 0.053 0.000 1.152 84 V HN 0.605 nan 8.190 nan 0.000 0.448 85 P HA 0.178 nan 4.420 nan 0.000 0.264 85 P C -0.158 177.142 177.300 0.001 0.000 1.179 85 P CA 0.799 63.892 63.100 -0.012 0.000 0.763 85 P CB 0.350 32.025 31.700 -0.041 0.000 0.806 86 A N 3.417 126.216 122.820 -0.035 0.000 2.520 86 A HA 0.119 4.440 4.320 0.002 0.000 0.245 86 A C 0.638 178.216 177.584 -0.011 0.000 1.072 86 A CA 0.352 52.386 52.037 -0.006 0.000 0.761 86 A CB -0.308 18.693 19.000 0.002 0.000 1.004 86 A HN 0.319 nan 8.150 nan 0.000 0.499 87 K N 0.000 120.403 120.400 0.005 0.000 2.780 87 K HA 0.000 4.321 4.320 0.002 0.000 0.191 87 K CA 0.000 56.288 56.287 0.001 0.000 0.838 87 K CB 0.000 32.502 32.500 0.003 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543