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 1ypz_1_D DATA FIRST_RESID -2 DATA SEQUENCE ADPIQRTPKI QVYSRHPAEN GKSNFLNcYV SGFHPSDIEV DLLKNGERIE DATA SEQUENCE KVEHSDLSFS KDWSFYLLYY TEFTPTEKDE YAcRVNHVTL SQPKIVKWDR DATA SEQUENCE DM 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 -2 A CA 0.000 52.040 52.037 0.004 0.000 0.836 -2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 -1 D N 1.122 121.520 120.400 -0.004 0.000 2.414 -1 D HA 0.130 4.771 4.640 0.000 0.000 0.237 -1 D C -1.583 174.706 176.300 -0.018 0.000 0.975 -1 D CA 1.106 55.100 54.000 -0.010 0.000 0.917 -1 D CB -0.979 39.814 40.800 -0.011 0.000 1.061 -1 D HN 0.450 nan 8.370 nan 0.000 0.480 0 P HA 0.098 nan 4.420 nan 0.000 0.263 0 P C -0.021 177.259 177.300 -0.033 0.000 1.247 0 P CA 0.053 63.137 63.100 -0.028 0.000 0.876 0 P CB -0.073 31.618 31.700 -0.014 0.000 0.928 1 I N 3.257 123.791 120.570 -0.059 0.000 3.076 1 I HA -0.177 3.993 4.170 0.000 0.000 0.287 1 I C 1.018 177.102 176.117 -0.055 0.000 1.204 1 I CA 0.839 62.103 61.300 -0.060 0.000 1.370 1 I CB -0.436 37.510 38.000 -0.091 0.000 1.444 1 I HN 0.313 nan 8.210 nan 0.000 0.549 2 Q N 7.221 127.031 119.800 0.016 0.000 2.214 2 Q HA 0.665 5.005 4.340 0.000 0.000 0.251 2 Q C -0.467 175.606 176.000 0.123 0.000 0.936 2 Q CA -0.852 55.005 55.803 0.089 0.000 0.894 2 Q CB 2.155 30.956 28.738 0.105 0.000 1.252 2 Q HN 0.535 nan 8.270 nan 0.000 0.448 3 R N 0.554 121.182 120.500 0.213 0.000 2.533 3 R HA 0.268 4.608 4.340 0.000 0.000 0.288 3 R C -1.060 175.380 176.300 0.234 0.000 1.039 3 R CA -0.399 55.819 56.100 0.196 0.000 0.909 3 R CB 2.220 32.636 30.300 0.193 0.000 1.195 3 R HN 0.548 nan 8.270 nan 0.000 0.438 4 T N 3.559 118.214 114.554 0.168 0.000 2.856 4 T HA 0.359 4.709 4.350 0.000 0.000 0.292 4 T C -2.042 172.704 174.700 0.077 0.000 0.980 4 T CA -1.764 60.403 62.100 0.112 0.000 1.091 4 T CB 0.820 69.754 68.868 0.110 0.000 0.936 4 T HN 0.302 nan 8.240 nan 0.000 0.503 5 P HA 0.185 nan 4.420 nan 0.000 0.268 5 P C -0.950 176.370 177.300 0.034 0.000 1.205 5 P CA -0.192 62.943 63.100 0.059 0.000 0.771 5 P CB 0.534 32.127 31.700 -0.178 0.000 0.858 6 K N 3.493 123.931 120.400 0.063 0.000 2.281 6 K HA 0.438 4.758 4.320 0.000 0.000 0.272 6 K C 0.034 176.649 176.600 0.024 0.000 1.048 6 K CA -0.586 55.727 56.287 0.043 0.000 0.898 6 K CB 0.635 33.167 32.500 0.053 0.000 1.128 6 K HN 0.461 nan 8.250 nan 0.000 0.460 7 I N 1.670 122.255 120.570 0.025 0.000 2.460 7 I HA 0.325 4.495 4.170 0.000 0.000 0.298 7 I C -0.295 175.877 176.117 0.091 0.000 0.989 7 I CA -0.891 60.425 61.300 0.027 0.000 1.173 7 I CB 1.434 39.427 38.000 -0.012 0.000 1.338 7 I HN 0.372 nan 8.210 nan 0.000 0.456 8 Q N 4.391 124.277 119.800 0.143 0.000 2.289 8 Q HA 0.607 4.947 4.340 0.000 0.000 0.270 8 Q C -1.565 174.538 176.000 0.172 0.000 1.038 8 Q CA -0.775 55.169 55.803 0.234 0.000 0.812 8 Q CB 3.561 32.534 28.738 0.391 0.000 1.300 8 Q HN 0.508 nan 8.270 nan 0.000 0.427 9 V N 3.006 123.003 119.914 0.138 0.000 2.495 9 V HA 0.715 4.835 4.120 0.000 0.000 0.298 9 V C -1.022 175.056 176.094 -0.027 0.000 1.031 9 V CA -0.732 61.517 62.300 -0.085 0.000 0.871 9 V CB 0.698 32.482 31.823 -0.065 0.000 0.988 9 V HN 0.782 nan 8.190 nan 0.000 0.432 10 Y N 1.150 121.253 120.300 -0.329 0.000 2.702 10 Y HA 0.687 5.237 4.550 0.000 0.000 0.336 10 Y C -0.335 175.332 175.900 -0.388 0.000 1.203 10 Y CA -1.243 56.678 58.100 -0.298 0.000 1.072 10 Y CB 0.787 39.250 38.460 0.006 0.000 1.327 10 Y HN 0.616 nan 8.280 nan 0.000 0.456 11 S N 1.077 116.871 115.700 0.156 0.000 2.565 11 S HA 0.349 4.819 4.470 0.000 0.000 0.274 11 S C 0.813 175.614 174.600 0.336 0.000 1.309 11 S CA -0.316 58.016 58.200 0.220 0.000 1.043 11 S CB 1.814 65.360 63.200 0.577 0.000 0.939 11 S HN 0.994 nan 8.310 nan 0.000 0.504 12 R N 0.993 121.668 120.500 0.292 0.000 2.092 12 R HA 0.002 4.342 4.340 0.000 0.000 0.231 12 R C -0.089 176.154 176.300 -0.095 0.000 1.119 12 R CA 1.415 57.612 56.100 0.162 0.000 0.970 12 R CB -0.068 30.370 30.300 0.231 0.000 0.864 12 R HN 0.869 nan 8.270 nan 0.000 0.440 13 H N -2.064 117.125 119.070 0.198 0.000 2.908 13 H HA 0.377 4.933 4.556 0.000 0.000 0.350 13 H C -2.487 172.955 175.328 0.190 0.000 1.217 13 H CA -2.405 53.736 56.048 0.155 0.000 1.168 13 H CB 0.833 30.671 29.762 0.127 0.000 1.891 13 H HN -0.130 nan 8.280 nan 0.000 0.566 14 P HA 0.100 nan 4.420 nan 0.000 0.258 14 P C -0.879 176.562 177.300 0.235 0.000 1.187 14 P CA 0.117 63.346 63.100 0.216 0.000 0.767 14 P CB 0.096 31.887 31.700 0.151 0.000 0.770 15 A N 4.327 127.312 122.820 0.275 0.000 2.473 15 A HA 0.105 4.425 4.320 0.000 0.000 0.282 15 A C 0.630 178.302 177.584 0.147 0.000 1.163 15 A CA -0.060 52.143 52.037 0.278 0.000 0.827 15 A CB -0.674 18.530 19.000 0.340 0.000 1.098 15 A HN 0.644 nan 8.150 nan 0.000 0.515 16 E N 3.068 123.337 120.200 0.114 0.000 3.170 16 E HA 0.158 4.508 4.350 0.000 0.000 0.212 16 E C -0.381 176.239 176.600 0.034 0.000 1.143 16 E CA -0.732 55.704 56.400 0.060 0.000 1.139 16 E CB -0.473 29.256 29.700 0.049 0.000 1.346 16 E HN 0.832 nan 8.360 nan 0.000 0.432 17 N N 1.109 119.830 118.700 0.035 0.000 1.960 17 N HA -0.121 4.619 4.740 0.000 0.000 0.299 17 N C 0.831 176.335 175.510 -0.009 0.000 1.267 17 N CA 0.598 53.655 53.050 0.011 0.000 0.802 17 N CB 0.279 38.780 38.487 0.023 0.000 1.031 17 N HN 0.645 nan 8.380 nan 0.000 0.490 18 G N 0.965 109.744 108.800 -0.035 0.000 3.330 18 G HA2 -0.183 3.777 3.960 0.000 0.000 0.197 18 G HA3 -0.183 3.777 3.960 0.000 0.000 0.197 18 G C -0.354 174.515 174.900 -0.052 0.000 1.284 18 G CA -0.369 44.712 45.100 -0.032 0.000 0.921 18 G HN 0.566 nan 8.290 nan 0.000 0.466 19 K N 1.210 121.575 120.400 -0.058 0.000 2.258 19 K HA 0.781 5.101 4.320 0.000 0.000 0.236 19 K C 0.239 176.772 176.600 -0.112 0.000 1.008 19 K CA -0.491 55.756 56.287 -0.066 0.000 0.869 19 K CB 1.350 33.829 32.500 -0.036 0.000 1.171 19 K HN 0.244 nan 8.250 nan 0.000 0.447 20 S N 1.598 117.241 115.700 -0.095 0.000 2.576 20 S HA 0.259 4.729 4.470 0.000 0.000 0.272 20 S C 0.026 174.610 174.600 -0.027 0.000 1.352 20 S CA -0.172 57.963 58.200 -0.109 0.000 1.021 20 S CB 0.136 63.302 63.200 -0.057 0.000 0.887 20 S HN 0.513 nan 8.310 nan 0.000 0.542 21 N N -0.580 118.134 118.700 0.024 0.000 3.465 21 N HA 0.331 5.071 4.740 0.000 0.000 0.244 21 N C -1.946 173.853 175.510 0.483 0.000 1.454 21 N CA -0.542 52.698 53.050 0.316 0.000 0.865 21 N CB 0.152 38.808 38.487 0.281 0.000 1.439 21 N HN 0.368 nan 8.380 nan 0.000 0.480 22 F N 0.787 120.928 119.950 0.319 0.000 2.480 22 F HA 0.544 5.071 4.527 0.000 0.000 0.329 22 F C 0.224 176.044 175.800 0.033 0.000 1.091 22 F CA -0.761 57.385 58.000 0.243 0.000 0.972 22 F CB 1.189 40.318 39.000 0.214 0.000 1.150 22 F HN 0.268 nan 8.300 nan 0.000 0.467 23 L N 4.111 125.230 121.223 -0.174 0.000 2.260 23 L HA 0.410 4.750 4.340 0.000 0.000 0.289 23 L C -0.746 175.917 176.870 -0.345 0.000 1.057 23 L CA 0.194 54.649 54.840 -0.642 0.000 0.811 23 L CB -0.071 41.370 42.059 -1.030 0.000 1.184 23 L HN 0.576 nan 8.230 nan 0.000 0.429 24 N N 4.002 122.424 118.700 -0.462 0.000 2.362 24 N HA 0.456 5.196 4.740 0.000 0.000 0.298 24 N C -1.614 173.565 175.510 -0.552 0.000 1.048 24 N CA -0.745 52.039 53.050 -0.443 0.000 0.858 24 N CB 1.766 39.860 38.487 -0.655 0.000 1.218 24 N HN 0.480 nan 8.380 nan 0.000 0.488 25 c N 3.632 122.085 118.600 -0.247 0.000 2.455 25 c HA 0.316 4.886 4.570 0.000 0.000 0.321 25 c C -1.096 173.043 174.090 0.080 0.000 1.102 25 c CA -0.620 55.627 56.329 -0.137 0.000 1.413 25 c CB -1.163 41.257 42.510 -0.150 0.000 1.952 25 c HN 0.778 nan 8.230 nan 0.000 0.428 26 Y N 6.180 126.450 120.300 -0.051 0.000 2.595 26 Y HA 0.596 5.146 4.550 0.000 0.000 0.336 26 Y C -0.363 175.625 175.900 0.146 0.000 0.996 26 Y CA -0.426 57.732 58.100 0.098 0.000 1.260 26 Y CB 0.617 39.168 38.460 0.151 0.000 1.108 26 Y HN 0.475 nan 8.280 nan 0.000 0.509 27 V N 6.383 126.263 119.914 -0.057 0.000 2.465 27 V HA 0.624 4.744 4.120 0.000 0.000 0.279 27 V C -0.255 175.784 176.094 -0.091 0.000 1.045 27 V CA 0.024 62.263 62.300 -0.102 0.000 0.938 27 V CB 0.872 32.625 31.823 -0.118 0.000 0.986 27 V HN 0.865 nan 8.190 nan 0.000 0.467 28 S N 2.075 117.761 115.700 -0.025 0.000 2.615 28 S HA 0.778 5.248 4.470 0.000 0.000 0.269 28 S C 0.450 175.146 174.600 0.160 0.000 1.161 28 S CA 0.041 58.284 58.200 0.072 0.000 0.817 28 S CB 1.600 64.599 63.200 -0.336 0.000 1.131 28 S HN 2.005 nan 8.310 nan 0.000 0.467 29 G N 0.165 109.017 108.800 0.086 0.000 2.205 29 G HA2 -0.207 3.753 3.960 0.000 0.000 0.261 29 G HA3 -0.207 3.753 3.960 0.000 0.000 0.261 29 G C -0.099 174.864 174.900 0.105 0.000 0.980 29 G CA 0.467 45.608 45.100 0.068 0.000 0.632 29 G HN 1.727 nan 8.290 nan 0.000 0.533 30 F N -0.713 119.279 119.950 0.070 0.000 2.380 30 F HA 0.871 5.398 4.527 0.000 0.000 0.319 30 F C 0.939 176.894 175.800 0.259 0.000 1.113 30 F CA -0.531 57.504 58.000 0.059 0.000 1.056 30 F CB 0.752 39.665 39.000 -0.144 0.000 1.289 30 F HN 0.041 nan 8.300 nan 0.000 0.515 31 H N 0.145 119.312 119.070 0.162 0.000 3.022 31 H HA 0.350 4.906 4.556 0.000 0.000 0.180 31 H C -2.218 173.346 175.328 0.393 0.000 1.111 31 H CA -0.250 55.955 56.048 0.262 0.000 1.304 31 H CB -0.383 29.524 29.762 0.242 0.000 1.290 31 H HN 0.336 nan 8.280 nan 0.000 0.441 32 P HA -0.123 nan 4.420 nan 0.000 0.231 32 P C 0.870 178.336 177.300 0.277 0.000 1.048 32 P CA 1.093 64.483 63.100 0.482 0.000 0.925 32 P CB -0.116 31.819 31.700 0.390 0.000 0.852 33 S N 2.649 118.254 115.700 -0.159 0.000 2.320 33 S HA -0.358 4.112 4.470 0.000 0.000 0.320 33 S C 0.832 175.446 174.600 0.025 0.000 1.090 33 S CA 1.635 59.627 58.200 -0.346 0.000 1.631 33 S CB -1.697 61.270 63.200 -0.387 0.000 1.389 33 S HN 0.500 nan 8.310 nan 0.000 0.474 34 D N 1.825 122.232 120.400 0.013 0.000 2.752 34 D HA 0.248 4.888 4.640 0.000 0.000 0.225 34 D C -0.440 175.906 176.300 0.076 0.000 1.104 34 D CA 0.976 54.998 54.000 0.037 0.000 0.832 34 D CB -0.117 40.691 40.800 0.014 0.000 1.161 34 D HN 0.509 nan 8.370 nan 0.000 0.505 35 I N 2.163 122.748 120.570 0.026 0.000 2.644 35 I HA 0.247 4.417 4.170 0.000 0.000 0.291 35 I C -1.417 174.683 176.117 -0.028 0.000 1.180 35 I CA -0.808 60.461 61.300 -0.051 0.000 1.040 35 I CB 1.714 39.523 38.000 -0.318 0.000 1.255 35 I HN 0.190 nan 8.210 nan 0.000 0.422 36 E N 6.275 126.444 120.200 -0.052 0.000 2.028 36 E HA 0.397 4.747 4.350 0.000 0.000 0.266 36 E C -1.199 175.312 176.600 -0.149 0.000 0.962 36 E CA -0.177 56.189 56.400 -0.057 0.000 0.784 36 E CB 1.533 31.208 29.700 -0.043 0.000 1.114 36 E HN 0.329 nan 8.360 nan 0.000 0.414 37 V N 4.111 123.882 119.914 -0.237 0.000 2.357 37 V HA 0.410 4.530 4.120 0.000 0.000 0.284 37 V C -0.230 175.566 176.094 -0.496 0.000 1.018 37 V CA -0.733 61.227 62.300 -0.567 0.000 0.841 37 V CB 1.448 32.492 31.823 -1.298 0.000 0.991 37 V HN 0.541 nan 8.190 nan 0.000 0.437 38 D N 3.539 123.752 120.400 -0.310 0.000 2.547 38 D HA 0.605 5.245 4.640 0.000 0.000 0.231 38 D C -0.611 175.597 176.300 -0.153 0.000 1.099 38 D CA -0.429 53.469 54.000 -0.171 0.000 0.901 38 D CB 2.921 43.665 40.800 -0.093 0.000 1.478 38 D HN 0.257 nan 8.370 nan 0.000 0.471 39 L N 0.682 121.846 121.223 -0.099 0.000 2.387 39 L HA 0.591 4.931 4.340 0.000 0.000 0.266 39 L C -0.194 176.650 176.870 -0.043 0.000 1.059 39 L CA -0.730 54.053 54.840 -0.096 0.000 0.801 39 L CB 0.918 42.906 42.059 -0.119 0.000 1.223 39 L HN 0.115 nan 8.230 nan 0.000 0.456 40 L N 1.534 122.756 121.223 -0.002 0.000 2.393 40 L HA 0.583 4.923 4.340 0.000 0.000 0.260 40 L C -0.758 176.232 176.870 0.201 0.000 1.002 40 L CA -0.771 54.108 54.840 0.066 0.000 0.818 40 L CB 2.505 44.598 42.059 0.056 0.000 1.369 40 L HN 0.499 nan 8.230 nan 0.000 0.412 41 K N 2.000 122.510 120.400 0.183 0.000 2.601 41 K HA 0.304 4.624 4.320 0.000 0.000 0.249 41 K C -0.358 176.281 176.600 0.066 0.000 0.966 41 K CA -0.450 55.981 56.287 0.241 0.000 0.827 41 K CB 0.995 33.671 32.500 0.294 0.000 1.178 41 K HN 0.720 nan 8.250 nan 0.000 0.437 42 N N 2.607 121.286 118.700 -0.036 0.000 2.690 42 N HA -0.270 4.470 4.740 0.000 0.000 0.249 42 N C 0.607 176.111 175.510 -0.009 0.000 1.125 42 N CA 1.826 54.845 53.050 -0.051 0.000 0.794 42 N CB -0.780 37.677 38.487 -0.049 0.000 1.152 42 N HN 1.064 nan 8.380 nan 0.000 0.571 43 G N -1.147 107.662 108.800 0.016 0.000 2.480 43 G HA2 -0.185 3.775 3.960 0.000 0.000 0.193 43 G HA3 -0.185 3.775 3.960 0.000 0.000 0.193 43 G C -0.097 174.814 174.900 0.019 0.000 1.004 43 G CA 0.172 45.281 45.100 0.015 0.000 0.696 43 G HN 0.411 nan 8.290 nan 0.000 0.478 44 E N -0.112 120.104 120.200 0.026 0.000 2.302 44 E HA 0.509 4.859 4.350 0.000 0.000 0.255 44 E C -0.013 176.601 176.600 0.023 0.000 1.099 44 E CA -0.964 55.449 56.400 0.021 0.000 0.929 44 E CB 1.155 30.867 29.700 0.020 0.000 1.203 44 E HN 0.170 nan 8.360 nan 0.000 0.459 45 R N 1.957 122.464 120.500 0.011 0.000 2.296 45 R HA 0.203 4.543 4.340 0.000 0.000 0.327 45 R C -0.194 176.107 176.300 0.002 0.000 1.137 45 R CA -0.231 55.870 56.100 0.001 0.000 1.020 45 R CB -0.513 29.782 30.300 -0.009 0.000 1.110 45 R HN 0.416 nan 8.270 nan 0.000 0.499 46 I N 3.010 123.583 120.570 0.004 0.000 2.948 46 I HA -0.090 4.081 4.170 0.000 0.000 0.290 46 I C 0.893 176.996 176.117 -0.023 0.000 1.226 46 I CA 0.809 62.107 61.300 -0.004 0.000 1.413 46 I CB 0.468 38.456 38.000 -0.021 0.000 1.352 46 I HN 0.580 nan 8.210 nan 0.000 0.597 47 E N 2.820 123.003 120.200 -0.029 0.000 2.476 47 E HA 0.222 4.572 4.350 0.000 0.000 0.246 47 E C -0.481 176.087 176.600 -0.053 0.000 0.872 47 E CA -0.801 55.578 56.400 -0.036 0.000 0.867 47 E CB 0.847 30.531 29.700 -0.027 0.000 1.533 47 E HN 0.537 nan 8.360 nan 0.000 0.399 48 K N -0.911 119.458 120.400 -0.052 0.000 3.071 48 K HA -0.145 4.175 4.320 0.000 0.000 0.262 48 K C -0.950 175.594 176.600 -0.094 0.000 0.977 48 K CA 0.296 56.544 56.287 -0.065 0.000 0.721 48 K CB -2.426 30.037 32.500 -0.062 0.000 1.293 48 K HN 0.080 nan 8.250 nan 0.000 0.475 49 V N 1.717 121.581 119.914 -0.083 0.000 2.350 49 V HA 0.180 4.300 4.120 0.000 0.000 0.276 49 V C 0.560 176.600 176.094 -0.091 0.000 1.028 49 V CA -0.532 61.710 62.300 -0.096 0.000 0.860 49 V CB 1.281 33.093 31.823 -0.018 0.000 0.990 49 V HN 0.349 nan 8.190 nan 0.000 0.453 50 E N 4.334 124.445 120.200 -0.149 0.000 2.349 50 E HA 0.413 4.763 4.350 0.000 0.000 0.265 50 E C -0.626 176.077 176.600 0.172 0.000 1.064 50 E CA -0.530 55.858 56.400 -0.019 0.000 0.886 50 E CB 1.058 30.757 29.700 -0.001 0.000 1.036 50 E HN 0.869 nan 8.360 nan 0.000 0.413 51 H N -1.063 117.980 119.070 -0.046 0.000 2.812 51 H HA 0.450 5.006 4.556 0.000 0.000 0.355 51 H C -0.429 174.838 175.328 -0.101 0.000 1.207 51 H CA -1.561 54.344 56.048 -0.238 0.000 1.217 51 H CB 0.407 29.695 29.762 -0.790 0.000 1.874 51 H HN 0.435 nan 8.280 nan 0.000 0.581 52 S N -0.505 115.065 115.700 -0.217 0.000 2.655 52 S HA 0.137 4.607 4.470 0.000 0.000 0.265 52 S C -0.218 174.195 174.600 -0.312 0.000 1.240 52 S CA -0.813 57.262 58.200 -0.210 0.000 0.986 52 S CB 0.260 63.397 63.200 -0.104 0.000 0.985 52 S HN 0.616 nan 8.310 nan 0.000 0.562 53 D N 1.963 122.242 120.400 -0.201 0.000 2.455 53 D HA 0.104 4.744 4.640 0.000 0.000 0.234 53 D C -0.010 176.150 176.300 -0.233 0.000 1.224 53 D CA -0.225 53.654 54.000 -0.200 0.000 0.999 53 D CB 0.011 40.728 40.800 -0.138 0.000 1.072 53 D HN 0.451 nan 8.370 nan 0.000 0.514 54 L N 2.552 123.630 121.223 -0.242 0.000 2.878 54 L HA -0.143 4.197 4.340 0.000 0.000 0.285 54 L C 0.094 176.810 176.870 -0.256 0.000 1.090 54 L CA 0.663 55.385 54.840 -0.196 0.000 1.030 54 L CB -0.831 41.165 42.059 -0.105 0.000 1.431 54 L HN 0.143 nan 8.230 nan 0.000 0.456 55 S N 4.354 119.739 115.700 -0.525 0.000 2.745 55 S HA 0.922 5.392 4.470 0.000 0.000 0.306 55 S C -0.768 173.360 174.600 -0.786 0.000 1.137 55 S CA -0.511 57.249 58.200 -0.733 0.000 0.900 55 S CB 1.023 63.797 63.200 -0.709 0.000 1.176 55 S HN 0.526 nan 8.310 nan 0.000 0.520 56 F N -0.506 119.252 119.950 -0.319 0.000 2.650 56 F HA 0.849 5.376 4.527 0.000 0.000 0.320 56 F C -0.206 175.689 175.800 0.159 0.000 1.091 56 F CA -1.237 56.673 58.000 -0.150 0.000 0.962 56 F CB 0.590 39.283 39.000 -0.511 0.000 1.363 56 F HN 0.387 nan 8.300 nan 0.000 0.482 57 S N 0.011 115.930 115.700 0.364 0.000 2.707 57 S HA 0.263 4.733 4.470 0.000 0.000 0.276 57 S C 1.035 175.577 174.600 -0.097 0.000 1.179 57 S CA -0.477 57.791 58.200 0.112 0.000 0.992 57 S CB 1.429 64.626 63.200 -0.004 0.000 1.030 57 S HN 0.839 nan 8.310 nan 0.000 0.554 58 K N 0.834 121.122 120.400 -0.187 0.000 2.218 58 K HA -0.194 4.126 4.320 0.000 0.000 0.205 58 K C 0.530 176.765 176.600 -0.610 0.000 1.046 58 K CA 2.072 58.123 56.287 -0.393 0.000 0.933 58 K CB -0.507 31.836 32.500 -0.262 0.000 0.728 58 K HN 0.631 nan 8.250 nan 0.000 0.454 59 D N -0.644 119.535 120.400 -0.368 0.000 2.352 59 D HA -0.096 4.544 4.640 0.000 0.000 0.236 59 D C -0.572 175.629 176.300 -0.165 0.000 1.148 59 D CA -0.262 53.569 54.000 -0.281 0.000 0.844 59 D CB -0.766 39.972 40.800 -0.103 0.000 0.933 59 D HN 0.528 nan 8.370 nan 0.000 0.507 60 W N -0.720 120.419 121.300 -0.268 0.000 4.233 60 W HA -0.286 4.374 4.660 0.000 0.000 0.328 60 W C 0.471 176.754 176.519 -0.393 0.000 1.212 60 W CA 0.208 57.260 57.345 -0.488 0.000 0.752 60 W CB -2.314 26.940 29.460 -0.345 0.000 2.277 60 W HN 0.147 nan 8.180 nan 0.000 1.465 61 S N -0.089 115.549 115.700 -0.104 0.000 2.610 61 S HA 0.694 5.164 4.470 0.000 0.000 0.273 61 S C -0.215 174.195 174.600 -0.317 0.000 1.274 61 S CA -0.547 57.575 58.200 -0.130 0.000 1.023 61 S CB 0.600 63.779 63.200 -0.034 0.000 0.962 61 S HN 0.085 nan 8.310 nan 0.000 0.523 62 F N 3.021 122.728 119.950 -0.405 0.000 2.422 62 F HA 0.513 5.040 4.527 0.000 0.000 0.333 62 F C -0.304 175.273 175.800 -0.373 0.000 1.095 62 F CA -0.592 57.068 58.000 -0.567 0.000 1.038 62 F CB 1.415 39.732 39.000 -1.138 0.000 1.156 62 F HN 0.617 nan 8.300 nan 0.000 0.483 63 Y N 1.653 122.001 120.300 0.079 0.000 2.386 63 Y HA 0.792 5.342 4.550 0.000 0.000 0.334 63 Y C -1.984 174.053 175.900 0.229 0.000 1.002 63 Y CA -1.395 56.794 58.100 0.148 0.000 1.068 63 Y CB 0.895 39.376 38.460 0.036 0.000 1.203 63 Y HN 0.433 nan 8.280 nan 0.000 0.443 64 L N 5.034 126.494 121.223 0.394 0.000 2.381 64 L HA 0.612 4.952 4.340 0.000 0.000 0.268 64 L C -1.472 175.616 176.870 0.363 0.000 0.997 64 L CA -1.228 53.792 54.840 0.301 0.000 0.818 64 L CB 2.410 44.674 42.059 0.341 0.000 1.310 64 L HN 0.751 nan 8.230 nan 0.000 0.416 65 L N 2.561 123.950 121.223 0.277 0.000 2.362 65 L HA 0.582 4.922 4.340 0.000 0.000 0.275 65 L C -1.430 175.542 176.870 0.171 0.000 0.998 65 L CA -0.091 54.943 54.840 0.324 0.000 0.820 65 L CB 1.428 43.621 42.059 0.222 0.000 1.270 65 L HN 0.250 nan 8.230 nan 0.000 0.415 66 Y N 4.755 125.150 120.300 0.159 0.000 2.487 66 Y HA 0.740 5.290 4.550 0.000 0.000 0.337 66 Y C -0.717 175.359 175.900 0.294 0.000 1.076 66 Y CA -0.507 57.735 58.100 0.237 0.000 1.115 66 Y CB 1.812 40.330 38.460 0.097 0.000 1.235 66 Y HN 0.555 nan 8.280 nan 0.000 0.468 67 Y N -1.563 118.809 120.300 0.121 0.000 2.573 67 Y HA 0.653 5.203 4.550 0.000 0.000 0.328 67 Y C -1.130 174.837 175.900 0.112 0.000 1.170 67 Y CA -1.670 56.485 58.100 0.091 0.000 1.078 67 Y CB 1.101 39.655 38.460 0.156 0.000 1.341 67 Y HN 0.607 nan 8.280 nan 0.000 0.459 68 T N 0.871 115.406 114.554 -0.031 0.000 2.838 68 T HA 0.628 4.978 4.350 0.000 0.000 0.292 68 T C -1.682 172.671 174.700 -0.579 0.000 1.113 68 T CA -0.727 61.205 62.100 -0.281 0.000 1.008 68 T CB 1.406 70.126 68.868 -0.245 0.000 1.259 68 T HN 0.667 nan 8.240 nan 0.000 0.520 69 E N 2.304 122.114 120.200 -0.650 0.000 2.042 69 E HA 0.483 4.833 4.350 0.000 0.000 0.260 69 E C -0.745 175.712 176.600 -0.239 0.000 0.975 69 E CA -0.500 55.426 56.400 -0.791 0.000 0.799 69 E CB -0.019 29.303 29.700 -0.629 0.000 1.131 69 E HN 0.461 nan 8.360 nan 0.000 0.423 70 F N -0.961 118.762 119.950 -0.377 0.000 2.598 70 F HA 0.757 5.284 4.527 0.000 0.000 0.327 70 F C -0.428 175.312 175.800 -0.099 0.000 1.057 70 F CA -1.611 56.266 58.000 -0.204 0.000 0.957 70 F CB 1.186 40.044 39.000 -0.237 0.000 1.278 70 F HN -0.077 nan 8.300 nan 0.000 0.484 71 T N 3.507 117.815 114.554 -0.411 0.000 2.770 71 T HA 0.434 4.784 4.350 0.000 0.000 0.297 71 T C -2.727 171.668 174.700 -0.509 0.000 0.997 71 T CA -1.117 60.717 62.100 -0.444 0.000 0.949 71 T CB 0.892 69.668 68.868 -0.154 0.000 0.941 71 T HN 0.329 nan 8.240 nan 0.000 0.457 72 P HA 0.323 nan 4.420 nan 0.000 0.268 72 P C -0.530 176.775 177.300 0.008 0.000 1.204 72 P CA -0.079 62.891 63.100 -0.216 0.000 0.768 72 P CB 0.589 32.222 31.700 -0.111 0.000 0.842 73 T N 1.338 115.975 114.554 0.140 0.000 2.916 73 T HA 0.171 4.521 4.350 0.000 0.000 0.305 73 T C 0.448 175.184 174.700 0.059 0.000 1.119 73 T CA -0.477 61.666 62.100 0.073 0.000 1.008 73 T CB 1.630 70.538 68.868 0.066 0.000 1.129 73 T HN 0.378 nan 8.240 nan 0.000 0.480 74 E N 0.594 120.803 120.200 0.015 0.000 2.485 74 E HA 0.024 4.374 4.350 0.000 0.000 0.194 74 E C 0.732 177.314 176.600 -0.029 0.000 1.098 74 E CA 0.488 56.880 56.400 -0.013 0.000 0.878 74 E CB 0.119 29.808 29.700 -0.018 0.000 0.939 74 E HN 0.185 nan 8.360 nan 0.000 0.503 75 K N 0.357 120.740 120.400 -0.028 0.000 2.517 75 K HA 0.098 4.418 4.320 0.000 0.000 0.210 75 K C -0.851 175.693 176.600 -0.094 0.000 1.166 75 K CA 0.026 56.282 56.287 -0.051 0.000 1.030 75 K CB 0.937 33.418 32.500 -0.033 0.000 0.974 75 K HN 0.023 nan 8.250 nan 0.000 0.585 76 D N 2.556 122.876 120.400 -0.133 0.000 2.500 76 D HA 0.029 4.669 4.640 0.000 0.000 0.219 76 D C 0.032 175.945 176.300 -0.646 0.000 1.137 76 D CA -0.010 53.789 54.000 -0.335 0.000 0.946 76 D CB 0.656 41.282 40.800 -0.290 0.000 1.022 76 D HN 0.089 nan 8.370 nan 0.000 0.518 77 E N 1.786 121.757 120.200 -0.381 0.000 2.442 77 E HA -0.023 4.327 4.350 0.000 0.000 0.262 77 E C -0.945 175.429 176.600 -0.378 0.000 1.004 77 E CA 0.366 56.604 56.400 -0.271 0.000 0.928 77 E CB 0.467 30.096 29.700 -0.119 0.000 0.937 77 E HN 0.236 nan 8.360 nan 0.000 0.446 78 Y N 0.790 121.193 120.300 0.171 0.000 2.605 78 Y HA 0.722 5.272 4.550 0.000 0.000 0.343 78 Y C -0.043 175.958 175.900 0.167 0.000 1.036 78 Y CA -0.520 57.688 58.100 0.180 0.000 1.065 78 Y CB 2.283 40.908 38.460 0.274 0.000 1.288 78 Y HN 0.634 nan 8.280 nan 0.000 0.481 79 A N 0.021 123.005 122.820 0.272 0.000 2.597 79 A HA 0.545 4.865 4.320 0.000 0.000 0.292 79 A C -1.865 175.748 177.584 0.047 0.000 1.057 79 A CA -0.789 51.339 52.037 0.152 0.000 0.674 79 A CB 0.690 19.757 19.000 0.111 0.000 1.278 79 A HN 0.873 nan 8.150 nan 0.000 0.416 80 c N 1.065 119.666 118.600 0.001 0.000 2.350 80 c HA 0.771 5.341 4.570 0.000 0.000 0.348 80 c C 0.585 174.631 174.090 -0.073 0.000 1.260 80 c CA -0.384 55.902 56.329 -0.072 0.000 1.966 80 c CB 0.160 42.605 42.510 -0.108 0.000 2.380 80 c HN 0.865 nan 8.230 nan 0.000 0.535 81 R N 4.332 124.767 120.500 -0.108 0.000 2.215 81 R HA 0.658 4.998 4.340 0.000 0.000 0.336 81 R C -1.599 174.612 176.300 -0.149 0.000 0.996 81 R CA -0.201 55.839 56.100 -0.100 0.000 0.847 81 R CB 0.591 30.841 30.300 -0.083 0.000 1.127 81 R HN 0.679 nan 8.270 nan 0.000 0.465 82 V N 4.450 124.292 119.914 -0.120 0.000 2.569 82 V HA 0.380 4.500 4.120 0.000 0.000 0.301 82 V C -1.016 175.025 176.094 -0.088 0.000 1.044 82 V CA -0.989 61.224 62.300 -0.145 0.000 0.874 82 V CB 1.773 33.492 31.823 -0.172 0.000 1.002 82 V HN 0.825 nan 8.190 nan 0.000 0.424 83 N N 2.754 121.409 118.700 -0.075 0.000 2.336 83 N HA 0.660 5.400 4.740 0.000 0.000 0.290 83 N C -1.171 174.359 175.510 0.033 0.000 1.058 83 N CA -0.483 52.558 53.050 -0.015 0.000 0.865 83 N CB 1.747 40.222 38.487 -0.019 0.000 1.581 83 N HN 0.953 nan 8.380 nan 0.000 0.480 84 H N 1.338 120.362 119.070 -0.076 0.000 2.981 84 H HA 0.260 4.816 4.556 0.000 0.000 0.327 84 H C -1.103 174.217 175.328 -0.014 0.000 1.342 84 H CA -0.524 55.487 56.048 -0.062 0.000 1.123 84 H CB 0.405 30.098 29.762 -0.115 0.000 1.851 84 H HN 0.180 nan 8.280 nan 0.000 0.531 85 V N 3.437 122.770 119.914 -0.968 0.000 2.885 85 V HA -0.044 4.076 4.120 0.000 0.000 0.230 85 V C 0.342 176.233 176.094 -0.339 0.000 1.023 85 V CA 1.676 63.553 62.300 -0.704 0.000 1.222 85 V CB -2.443 28.969 31.823 -0.685 0.000 1.062 85 V HN 0.725 nan 8.190 nan 0.000 0.494 86 T N 2.589 117.122 114.554 -0.035 0.000 2.645 86 T HA 0.602 4.952 4.350 0.000 0.000 0.273 86 T C 0.882 175.606 174.700 0.039 0.000 0.960 86 T CA -0.770 61.386 62.100 0.093 0.000 1.051 86 T CB 1.714 70.681 68.868 0.166 0.000 1.366 86 T HN 0.118 nan 8.240 nan 0.000 0.536 87 L N 0.476 121.728 121.223 0.048 0.000 2.327 87 L HA 0.191 4.531 4.340 0.000 0.000 0.192 87 L C 1.820 178.703 176.870 0.022 0.000 1.158 87 L CA 0.139 54.996 54.840 0.029 0.000 0.813 87 L CB -0.598 41.480 42.059 0.031 0.000 1.021 87 L HN 0.737 nan 8.230 nan 0.000 0.481 88 S N -0.014 115.702 115.700 0.026 0.000 2.650 88 S HA 0.032 4.502 4.470 0.000 0.000 0.251 88 S C 0.073 174.682 174.600 0.016 0.000 1.325 88 S CA -0.561 57.651 58.200 0.019 0.000 0.967 88 S CB 0.012 63.224 63.200 0.020 0.000 1.000 88 S HN 0.194 nan 8.310 nan 0.000 0.584 89 Q N 0.923 120.730 119.800 0.011 0.000 2.471 89 Q HA 0.378 4.718 4.340 0.000 0.000 0.223 89 Q C -2.228 173.776 176.000 0.007 0.000 1.045 89 Q CA -1.546 54.261 55.803 0.006 0.000 0.956 89 Q CB -0.678 28.062 28.738 0.003 0.000 1.249 89 Q HN 0.459 nan 8.270 nan 0.000 0.549 90 P HA -0.149 nan 4.420 nan 0.000 0.272 90 P C -1.091 176.205 177.300 -0.007 0.000 1.210 90 P CA 0.502 63.598 63.100 -0.007 0.000 0.789 90 P CB 0.410 32.100 31.700 -0.017 0.000 0.849 91 K N 1.586 121.976 120.400 -0.017 0.000 2.376 91 K HA 0.497 4.817 4.320 0.000 0.000 0.257 91 K C -0.833 175.752 176.600 -0.025 0.000 0.939 91 K CA -0.493 55.785 56.287 -0.014 0.000 0.809 91 K CB 0.604 33.096 32.500 -0.012 0.000 1.121 91 K HN 0.328 nan 8.250 nan 0.000 0.425 92 I N 3.763 124.328 120.570 -0.009 0.000 2.377 92 I HA 0.322 4.493 4.170 0.000 0.000 0.293 92 I C -0.581 175.544 176.117 0.014 0.000 0.987 92 I CA -1.296 60.002 61.300 -0.005 0.000 1.185 92 I CB 1.893 39.897 38.000 0.005 0.000 1.341 92 I HN 0.154 nan 8.210 nan 0.000 0.455 93 V N 5.314 125.240 119.914 0.020 0.000 2.350 93 V HA 0.236 4.356 4.120 0.000 0.000 0.285 93 V C -0.298 175.853 176.094 0.095 0.000 1.014 93 V CA -1.062 61.269 62.300 0.051 0.000 0.831 93 V CB 0.956 32.806 31.823 0.044 0.000 1.000 93 V HN 0.696 nan 8.190 nan 0.000 0.433 94 K N 4.021 124.487 120.400 0.110 0.000 2.402 94 K HA 0.147 4.467 4.320 0.000 0.000 0.285 94 K C -0.407 176.340 176.600 0.246 0.000 1.054 94 K CA -0.205 56.173 56.287 0.151 0.000 1.001 94 K CB 0.265 32.825 32.500 0.100 0.000 0.946 94 K HN 0.651 nan 8.250 nan 0.000 0.473 95 W N 3.711 125.062 121.300 0.084 0.000 2.223 95 W HA 0.135 4.795 4.660 0.000 0.000 0.334 95 W C -0.644 175.940 176.519 0.109 0.000 1.334 95 W CA -0.234 57.174 57.345 0.105 0.000 1.246 95 W CB 0.275 29.816 29.460 0.135 0.000 1.184 95 W HN 0.812 nan 8.180 nan 0.000 0.563 96 D N 3.806 124.294 120.400 0.147 0.000 2.879 96 D HA 0.200 4.840 4.640 0.000 0.000 0.236 96 D C 1.223 177.411 176.300 -0.188 0.000 1.171 96 D CA -0.626 53.309 54.000 -0.108 0.000 0.868 96 D CB 1.351 42.175 40.800 0.039 0.000 1.598 96 D HN 0.468 nan 8.370 nan 0.000 0.497 97 R N 2.569 122.913 120.500 -0.260 0.000 2.140 97 R HA -0.212 4.128 4.340 0.000 0.000 0.250 97 R C 0.441 176.737 176.300 -0.006 0.000 1.150 97 R CA 1.923 57.928 56.100 -0.160 0.000 0.966 97 R CB -0.193 30.034 30.300 -0.123 0.000 0.869 97 R HN 0.580 nan 8.270 nan 0.000 0.445 98 D N 0.141 120.549 120.400 0.013 0.000 2.310 98 D HA -0.078 4.562 4.640 0.000 0.000 0.212 98 D C 0.820 177.172 176.300 0.088 0.000 0.965 98 D CA 1.318 55.346 54.000 0.046 0.000 0.879 98 D CB 0.206 41.026 40.800 0.034 0.000 0.921 98 D HN 0.308 nan 8.370 nan 0.000 0.510 99 M N 0.000 119.691 119.600 0.151 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.412 55.300 0.186 0.000 0.988 99 M CB 0.000 32.683 32.600 0.138 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411