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 2vn2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEKKKVAEWL AQGSIAVPKL LLGHYKQLGL GEGELVLLLH MQSFFEEGVL DATA SEQUENCE FPTPAELAER MTVSAAECME MVRRLLQKGM IAIEEXXXXX XXXXEKYTLE DATA SEQUENCE PLWEKLVHHL YTQAAQQGEL 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 0.000 176.230 176.300 -0.116 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 E N 1.659 121.796 120.200 -0.104 0.000 2.082 2 E HA -0.239 4.111 4.350 -0.000 0.000 0.215 2 E C 1.062 177.545 176.600 -0.196 0.000 1.048 2 E CA 2.700 59.021 56.400 -0.131 0.000 0.869 2 E CB 0.130 29.782 29.700 -0.080 0.000 0.773 2 E HN 0.558 nan 8.360 nan 0.000 0.466 3 K N -0.566 119.745 120.400 -0.149 0.000 2.186 3 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 3 K C 2.039 178.534 176.600 -0.174 0.000 1.052 3 K CA 0.775 56.971 56.287 -0.151 0.000 0.965 3 K CB -0.057 32.387 32.500 -0.093 0.000 0.746 3 K HN -0.000 nan 8.250 nan 0.000 0.457 4 K N 1.920 122.225 120.400 -0.158 0.000 2.283 4 K HA -0.164 4.156 4.320 -0.000 0.000 0.202 4 K C 1.738 178.191 176.600 -0.244 0.000 1.048 4 K CA 1.458 57.653 56.287 -0.154 0.000 0.948 4 K CB 0.212 32.648 32.500 -0.108 0.000 0.742 4 K HN -0.135 nan 8.250 nan 0.000 0.458 5 K N 0.627 120.802 120.400 -0.374 0.000 2.128 5 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 5 K C 2.004 177.894 176.600 -1.182 0.000 1.050 5 K CA 0.992 56.886 56.287 -0.656 0.000 0.966 5 K CB -0.463 31.668 32.500 -0.615 0.000 0.759 5 K HN -0.077 nan 8.250 nan 0.000 0.454 6 V N 1.545 120.929 119.914 -0.884 0.000 2.287 6 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 6 V C 2.395 178.336 176.094 -0.254 0.000 1.053 6 V CA 2.132 64.090 62.300 -0.570 0.000 1.027 6 V CB -1.019 30.644 31.823 -0.267 0.000 0.646 6 V HN 0.456 nan 8.190 nan 0.000 0.447 7 A N -0.209 122.483 122.820 -0.213 0.000 1.902 7 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 7 A C 2.330 179.873 177.584 -0.068 0.000 1.181 7 A CA 2.034 54.011 52.037 -0.100 0.000 0.623 7 A CB -0.551 18.397 19.000 -0.087 0.000 0.818 7 A HN 0.684 nan 8.150 nan 0.000 0.443 8 E N -1.256 118.864 120.200 -0.134 0.000 2.106 8 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 8 E C 1.721 178.398 176.600 0.128 0.000 0.984 8 E CA 1.246 57.626 56.400 -0.033 0.000 0.806 8 E CB -0.248 29.418 29.700 -0.057 0.000 0.750 8 E HN 0.748 nan 8.360 nan 0.000 0.458 9 W N 1.159 122.457 121.300 -0.003 0.000 2.355 9 W HA -0.089 4.571 4.660 -0.000 0.000 0.309 9 W C 2.302 178.818 176.519 -0.005 0.000 1.206 9 W CA 0.419 57.761 57.345 -0.005 0.000 1.284 9 W CB -1.202 28.255 29.460 -0.005 0.000 1.145 9 W HN 0.141 nan 8.180 nan 0.000 0.502 10 L N 0.398 121.753 121.223 0.220 0.000 2.081 10 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 10 L C 2.437 179.356 176.870 0.082 0.000 1.080 10 L CA 1.592 56.504 54.840 0.120 0.000 0.754 10 L CB -1.308 40.796 42.059 0.075 0.000 0.893 10 L HN -0.075 nan 8.230 nan 0.000 0.433 11 A N -1.116 121.748 122.820 0.073 0.000 2.239 11 A HA -0.164 4.156 4.320 -0.000 0.000 0.209 11 A C 2.108 179.724 177.584 0.055 0.000 1.171 11 A CA 0.820 52.888 52.037 0.051 0.000 0.768 11 A CB -0.245 18.777 19.000 0.038 0.000 0.790 11 A HN 0.329 nan 8.150 nan 0.000 0.478 12 Q N -0.640 119.203 119.800 0.072 0.000 2.172 12 Q HA 0.291 4.631 4.340 -0.000 0.000 0.200 12 Q C 1.238 177.257 176.000 0.032 0.000 0.964 12 Q CA 1.086 56.922 55.803 0.055 0.000 0.855 12 Q CB -0.321 28.455 28.738 0.064 0.000 0.918 12 Q HN 0.908 nan 8.270 nan 0.000 0.444 13 G N -0.971 107.849 108.800 0.033 0.000 2.698 13 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.233 13 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.233 13 G C -0.559 174.345 174.900 0.007 0.000 1.352 13 G CA -0.214 44.898 45.100 0.020 0.000 0.879 13 G HN 0.285 nan 8.290 nan 0.000 0.567 14 S N -1.118 114.584 115.700 0.003 0.000 2.569 14 S HA 0.673 5.143 4.470 -0.000 0.000 0.280 14 S C -0.386 174.211 174.600 -0.006 0.000 1.111 14 S CA -0.487 57.709 58.200 -0.005 0.000 0.887 14 S CB 1.833 65.033 63.200 -0.000 0.000 1.095 14 S HN 0.764 nan 8.310 nan 0.000 0.476 15 I N 2.397 122.956 120.570 -0.018 0.000 2.331 15 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 15 I C 0.362 176.478 176.117 -0.002 0.000 0.998 15 I CA -0.063 61.228 61.300 -0.015 0.000 1.267 15 I CB 1.165 39.138 38.000 -0.045 0.000 1.386 15 I HN 0.736 nan 8.210 nan 0.000 0.476 16 A N 7.137 129.966 122.820 0.017 0.000 2.350 16 A HA 0.500 4.820 4.320 -0.000 0.000 0.293 16 A C -0.346 177.266 177.584 0.046 0.000 1.231 16 A CA -0.341 51.713 52.037 0.028 0.000 0.883 16 A CB -0.024 18.994 19.000 0.030 0.000 1.133 16 A HN 0.458 nan 8.150 nan 0.000 0.533 17 V N 6.252 126.191 119.914 0.042 0.000 2.333 17 V HA 0.226 4.346 4.120 -0.000 0.000 0.274 17 V C -1.987 174.167 176.094 0.099 0.000 1.028 17 V CA -1.291 61.044 62.300 0.059 0.000 0.851 17 V CB 0.845 32.677 31.823 0.016 0.000 1.000 17 V HN 0.823 nan 8.190 nan 0.000 0.456 18 P HA 0.108 nan 4.420 nan 0.000 0.262 18 P C 0.732 178.143 177.300 0.184 0.000 1.182 18 P CA -0.008 63.218 63.100 0.210 0.000 0.761 18 P CB 0.615 32.564 31.700 0.416 0.000 0.795 19 K N 1.586 122.076 120.400 0.150 0.000 2.209 19 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 19 K C 1.712 178.426 176.600 0.189 0.000 1.048 19 K CA 1.030 57.400 56.287 0.138 0.000 0.940 19 K CB -0.251 32.310 32.500 0.102 0.000 0.729 19 K HN 0.414 nan 8.250 nan 0.000 0.451 20 L N 0.304 121.674 121.223 0.245 0.000 2.046 20 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 20 L C 2.293 179.348 176.870 0.308 0.000 1.077 20 L CA 0.604 55.636 54.840 0.320 0.000 0.747 20 L CB -0.386 41.857 42.059 0.306 0.000 0.896 20 L HN 0.182 nan 8.230 nan 0.000 0.432 21 L N -0.317 121.032 121.223 0.211 0.000 2.056 21 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 21 L C 2.245 179.239 176.870 0.208 0.000 1.078 21 L CA 1.554 56.442 54.840 0.079 0.000 0.749 21 L CB -0.526 41.532 42.059 -0.002 0.000 0.901 21 L HN 0.127 nan 8.230 nan 0.000 0.433 22 L N -0.442 120.904 121.223 0.205 0.000 2.093 22 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 22 L C 2.235 179.237 176.870 0.220 0.000 1.085 22 L CA 1.938 56.929 54.840 0.251 0.000 0.755 22 L CB -1.300 40.842 42.059 0.137 0.000 0.904 22 L HN 0.275 nan 8.230 nan 0.000 0.435 23 G N -2.515 106.340 108.800 0.091 0.000 2.598 23 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.215 23 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.215 23 G C 0.608 175.239 174.900 -0.449 0.000 1.131 23 G CA 0.876 45.881 45.100 -0.159 0.000 0.785 23 G HN 0.652 nan 8.290 nan 0.000 0.539 24 H N -2.669 116.359 119.070 -0.071 0.000 3.540 24 H HA 0.115 4.671 4.556 -0.000 0.000 0.259 24 H C 1.440 176.612 175.328 -0.260 0.000 1.197 24 H CA -0.534 55.406 56.048 -0.180 0.000 1.136 24 H CB -0.134 29.547 29.762 -0.135 0.000 1.605 24 H HN 0.425 nan 8.280 nan 0.000 0.657 25 Y N 1.492 121.761 120.300 -0.053 0.000 2.315 25 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 25 Y C 2.122 177.965 175.900 -0.095 0.000 1.154 25 Y CA 1.461 59.502 58.100 -0.098 0.000 1.229 25 Y CB -0.099 38.304 38.460 -0.094 0.000 0.980 25 Y HN 0.040 nan 8.280 nan 0.000 0.540 26 K N 0.865 120.834 120.400 -0.718 0.000 2.031 26 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 26 K C 2.167 178.621 176.600 -0.244 0.000 1.049 26 K CA 1.697 57.691 56.287 -0.488 0.000 0.939 26 K CB -0.528 31.583 32.500 -0.649 0.000 0.717 26 K HN 0.427 nan 8.250 nan 0.000 0.438 27 Q N -0.460 119.190 119.800 -0.251 0.000 2.242 27 Q HA -0.148 4.192 4.340 -0.000 0.000 0.211 27 Q C 1.289 177.173 176.000 -0.193 0.000 0.992 27 Q CA 1.394 57.082 55.803 -0.193 0.000 0.889 27 Q CB -0.033 28.552 28.738 -0.255 0.000 0.913 27 Q HN 0.245 nan 8.270 nan 0.000 0.422 28 L N -1.732 119.383 121.223 -0.182 0.000 2.558 28 L HA 0.157 4.497 4.340 -0.000 0.000 0.225 28 L C 1.377 178.212 176.870 -0.058 0.000 1.128 28 L CA 1.477 56.246 54.840 -0.119 0.000 0.868 28 L CB -0.189 41.806 42.059 -0.107 0.000 1.006 28 L HN 0.359 nan 8.230 nan 0.000 0.454 29 G N -0.606 108.166 108.800 -0.047 0.000 2.141 29 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.231 29 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.231 29 G C 0.308 175.216 174.900 0.012 0.000 0.984 29 G CA 0.054 45.143 45.100 -0.017 0.000 0.660 29 G HN 0.258 nan 8.290 nan 0.000 0.525 30 L N 0.504 121.759 121.223 0.053 0.000 2.357 30 L HA 0.687 5.027 4.340 -0.000 0.000 0.273 30 L C 1.298 178.282 176.870 0.189 0.000 1.080 30 L CA -0.288 54.618 54.840 0.110 0.000 0.803 30 L CB 1.219 43.353 42.059 0.126 0.000 1.174 30 L HN 0.196 nan 8.230 nan 0.000 0.443 31 G N 0.522 109.384 108.800 0.102 0.000 2.511 31 G HA2 0.304 4.264 3.960 -0.000 0.000 0.316 31 G HA3 0.304 4.264 3.960 -0.000 0.000 0.316 31 G C 0.236 175.146 174.900 0.016 0.000 1.210 31 G CA -0.269 44.889 45.100 0.098 0.000 0.969 31 G HN 0.681 nan 8.290 nan 0.000 0.492 32 E N -0.070 120.133 120.200 0.006 0.000 2.152 32 E HA 0.008 4.357 4.350 -0.000 0.000 0.192 32 E C 2.544 179.060 176.600 -0.140 0.000 0.983 32 E CA 1.302 57.626 56.400 -0.127 0.000 0.818 32 E CB -0.232 29.442 29.700 -0.042 0.000 0.758 32 E HN 0.502 nan 8.360 nan 0.000 0.467 33 G N 0.481 109.237 108.800 -0.073 0.000 2.403 33 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 33 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 33 G C 1.307 176.162 174.900 -0.074 0.000 1.154 33 G CA 0.530 45.594 45.100 -0.060 0.000 0.784 33 G HN 0.228 nan 8.290 nan 0.000 0.538 34 E N -0.268 119.883 120.200 -0.081 0.000 2.051 34 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 34 E C 2.363 178.877 176.600 -0.144 0.000 0.991 34 E CA 0.768 57.113 56.400 -0.091 0.000 0.799 34 E CB -0.207 29.454 29.700 -0.065 0.000 0.748 34 E HN 0.311 nan 8.360 nan 0.000 0.449 35 L N 0.859 121.945 121.223 -0.228 0.000 1.990 35 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 35 L C 2.263 178.986 176.870 -0.245 0.000 1.072 35 L CA 1.591 56.244 54.840 -0.311 0.000 0.755 35 L CB -0.400 41.306 42.059 -0.589 0.000 0.889 35 L HN -0.025 nan 8.230 nan 0.000 0.432 36 V N -0.637 119.143 119.914 -0.224 0.000 2.427 36 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 36 V C 2.442 178.419 176.094 -0.195 0.000 1.051 36 V CA 1.465 63.624 62.300 -0.235 0.000 1.048 36 V CB -0.744 30.978 31.823 -0.169 0.000 0.666 36 V HN 0.552 nan 8.190 nan 0.000 0.456 37 L N 0.123 121.298 121.223 -0.081 0.000 2.013 37 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 37 L C 2.197 179.019 176.870 -0.080 0.000 1.073 37 L CA 1.970 56.803 54.840 -0.012 0.000 0.753 37 L CB -0.698 41.336 42.059 -0.042 0.000 0.890 37 L HN 0.223 nan 8.230 nan 0.000 0.432 38 L N -1.245 119.899 121.223 -0.132 0.000 2.079 38 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 38 L C 2.519 179.290 176.870 -0.165 0.000 1.081 38 L CA 1.235 55.989 54.840 -0.142 0.000 0.752 38 L CB -0.581 41.406 42.059 -0.120 0.000 0.896 38 L HN 0.358 nan 8.230 nan 0.000 0.433 39 L N -1.458 119.645 121.223 -0.200 0.000 2.027 39 L HA -0.193 4.146 4.340 -0.000 0.000 0.206 39 L C 2.771 179.482 176.870 -0.264 0.000 1.074 39 L CA 1.023 55.720 54.840 -0.238 0.000 0.745 39 L CB -1.135 40.741 42.059 -0.305 0.000 0.898 39 L HN 0.354 nan 8.230 nan 0.000 0.433 40 H N -0.081 118.908 119.070 -0.134 0.000 2.352 40 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 40 H C 2.365 177.627 175.328 -0.110 0.000 1.097 40 H CA 1.630 57.599 56.048 -0.133 0.000 1.311 40 H CB -0.289 29.443 29.762 -0.051 0.000 1.377 40 H HN 0.372 nan 8.280 nan 0.000 0.504 41 M N 0.311 119.871 119.600 -0.067 0.000 2.086 41 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 41 M C 2.581 178.430 176.300 -0.751 0.000 1.067 41 M CA 1.635 56.732 55.300 -0.339 0.000 1.116 41 M CB -0.176 32.111 32.600 -0.522 0.000 1.348 41 M HN 0.097 nan 8.290 nan 0.000 0.407 42 Q N 0.178 119.642 119.800 -0.560 0.000 2.061 42 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 42 Q C 2.126 178.047 176.000 -0.132 0.000 0.984 42 Q CA 2.490 58.093 55.803 -0.333 0.000 0.846 42 Q CB -0.562 28.122 28.738 -0.090 0.000 0.902 42 Q HN 0.406 nan 8.270 nan 0.000 0.421 43 S N -1.235 114.382 115.700 -0.139 0.000 2.368 43 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 43 S C 1.593 176.131 174.600 -0.104 0.000 1.030 43 S CA 1.171 59.298 58.200 -0.122 0.000 0.999 43 S CB -0.435 62.650 63.200 -0.192 0.000 0.844 43 S HN 0.473 nan 8.310 nan 0.000 0.459 44 F N 1.052 120.982 119.950 -0.033 0.000 2.134 44 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 44 F C 1.906 177.818 175.800 0.187 0.000 1.097 44 F CA 0.941 58.969 58.000 0.047 0.000 1.264 44 F CB -0.815 38.203 39.000 0.029 0.000 1.001 44 F HN 0.253 nan 8.300 nan 0.000 0.479 45 F N 0.318 120.427 119.950 0.265 0.000 2.269 45 F HA -0.129 4.398 4.527 -0.000 0.000 0.301 45 F C 2.160 178.037 175.800 0.128 0.000 1.082 45 F CA 0.769 58.880 58.000 0.186 0.000 1.360 45 F CB -1.429 37.667 39.000 0.160 0.000 1.041 45 F HN 0.150 nan 8.300 nan 0.000 0.512 46 E N -0.375 119.988 120.200 0.271 0.000 2.385 46 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 46 E C 1.271 177.946 176.600 0.125 0.000 1.013 46 E CA 0.274 56.771 56.400 0.161 0.000 0.866 46 E CB -0.073 29.689 29.700 0.103 0.000 0.832 46 E HN 0.452 nan 8.360 nan 0.000 0.500 47 E N -0.518 119.768 120.200 0.143 0.000 2.465 47 E HA 0.081 4.431 4.350 -0.000 0.000 0.191 47 E C 0.880 177.575 176.600 0.159 0.000 1.053 47 E CA 0.270 56.748 56.400 0.130 0.000 0.869 47 E CB 0.698 30.475 29.700 0.128 0.000 0.977 47 E HN 0.325 nan 8.360 nan 0.000 0.483 48 G N 0.770 109.680 108.800 0.183 0.000 2.179 48 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 48 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 48 G C 0.398 175.415 174.900 0.196 0.000 0.977 48 G CA 0.213 45.410 45.100 0.162 0.000 0.641 48 G HN 0.186 nan 8.290 nan 0.000 0.533 49 V N 2.350 122.431 119.914 0.279 0.000 2.338 49 V HA 0.371 4.491 4.120 -0.000 0.000 0.255 49 V C 1.530 177.863 176.094 0.398 0.000 1.082 49 V CA 0.315 62.789 62.300 0.289 0.000 0.951 49 V CB 0.664 32.668 31.823 0.302 0.000 1.102 49 V HN 0.323 nan 8.190 nan 0.000 0.489 50 L N 3.254 124.663 121.223 0.311 0.000 2.529 50 L HA 0.352 4.692 4.340 -0.000 0.000 0.223 50 L C 0.750 177.898 176.870 0.463 0.000 1.113 50 L CA 0.975 56.001 54.840 0.309 0.000 0.861 50 L CB -0.458 41.629 42.059 0.047 0.000 1.012 50 L HN 0.469 nan 8.230 nan 0.000 0.461 51 F N 2.438 122.483 119.950 0.158 0.000 2.593 51 F HA 0.488 5.015 4.527 -0.000 0.000 0.336 51 F C -2.369 173.480 175.800 0.081 0.000 1.491 51 F CA -3.143 54.897 58.000 0.066 0.000 1.114 51 F CB 0.307 39.247 39.000 -0.101 0.000 1.468 51 F HN -0.113 nan 8.300 nan 0.000 0.579 52 P HA 0.110 nan 4.420 nan 0.000 0.267 52 P C 0.148 177.283 177.300 -0.276 0.000 1.200 52 P CA 0.184 63.096 63.100 -0.314 0.000 0.772 52 P CB 0.745 32.026 31.700 -0.700 0.000 0.855 53 T N -0.455 113.929 114.554 -0.283 0.000 2.828 53 T HA 0.253 4.603 4.350 -0.000 0.000 0.290 53 T C -1.868 172.715 174.700 -0.195 0.000 1.019 53 T CA -1.569 60.403 62.100 -0.214 0.000 1.031 53 T CB 0.146 68.930 68.868 -0.140 0.000 1.001 53 T HN 0.167 nan 8.240 nan 0.000 0.531 54 P HA 0.108 nan 4.420 nan 0.000 0.220 54 P C 1.567 178.812 177.300 -0.091 0.000 1.152 54 P CA 0.921 63.955 63.100 -0.111 0.000 0.812 54 P CB -0.245 31.405 31.700 -0.082 0.000 0.792 55 A N 0.222 122.993 122.820 -0.081 0.000 1.902 55 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 55 A C 2.135 179.682 177.584 -0.062 0.000 1.181 55 A CA 1.622 53.623 52.037 -0.061 0.000 0.623 55 A CB -1.180 17.793 19.000 -0.046 0.000 0.818 55 A HN 0.156 nan 8.150 nan 0.000 0.443 56 E N -0.110 120.028 120.200 -0.104 0.000 2.051 56 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 56 E C 1.910 178.524 176.600 0.022 0.000 0.991 56 E CA 1.281 57.625 56.400 -0.092 0.000 0.799 56 E CB -0.332 29.155 29.700 -0.354 0.000 0.748 56 E HN 0.644 nan 8.360 nan 0.000 0.449 57 L N 0.425 121.610 121.223 -0.064 0.000 2.127 57 L HA -0.176 4.163 4.340 -0.000 0.000 0.211 57 L C 2.448 179.279 176.870 -0.065 0.000 1.089 57 L CA 1.100 55.954 54.840 0.024 0.000 0.757 57 L CB -0.390 41.646 42.059 -0.038 0.000 0.899 57 L HN 0.132 nan 8.230 nan 0.000 0.434 58 A N -0.493 122.286 122.820 -0.069 0.000 2.072 58 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 58 A C 2.164 179.694 177.584 -0.091 0.000 1.156 58 A CA 0.973 52.962 52.037 -0.079 0.000 0.701 58 A CB -0.252 18.714 19.000 -0.057 0.000 0.816 58 A HN 0.355 nan 8.150 nan 0.000 0.458 59 E N 0.720 120.878 120.200 -0.069 0.000 2.097 59 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 59 E C 1.639 178.176 176.600 -0.105 0.000 1.000 59 E CA 1.649 58.014 56.400 -0.058 0.000 0.804 59 E CB -0.149 29.547 29.700 -0.006 0.000 0.740 59 E HN 0.565 nan 8.360 nan 0.000 0.454 60 R N -0.923 119.449 120.500 -0.214 0.000 2.359 60 R HA 0.307 4.646 4.340 -0.000 0.000 0.231 60 R C 0.063 176.215 176.300 -0.247 0.000 0.913 60 R CA 0.007 55.949 56.100 -0.263 0.000 1.075 60 R CB 0.302 30.377 30.300 -0.376 0.000 1.087 60 R HN 0.202 nan 8.270 nan 0.000 0.515 61 M N -0.983 118.495 119.600 -0.203 0.000 2.706 61 M HA 0.222 4.702 4.480 -0.000 0.000 0.304 61 M C 1.190 177.464 176.300 -0.043 0.000 1.217 61 M CA -0.481 54.772 55.300 -0.078 0.000 0.922 61 M CB 1.561 34.125 32.600 -0.060 0.000 1.637 61 M HN -0.025 nan 8.290 nan 0.000 0.492 62 T N -2.003 112.540 114.554 -0.018 0.000 3.113 62 T HA 0.155 4.505 4.350 -0.000 0.000 0.256 62 T C 0.511 175.197 174.700 -0.022 0.000 1.131 62 T CA -0.155 61.933 62.100 -0.020 0.000 1.074 62 T CB -0.895 67.965 68.868 -0.013 0.000 0.944 62 T HN 0.559 nan 8.240 nan 0.000 0.516 63 V N 0.984 120.883 119.914 -0.025 0.000 2.743 63 V HA 0.736 4.856 4.120 -0.000 0.000 0.301 63 V C 0.430 176.506 176.094 -0.030 0.000 1.057 63 V CA -1.055 61.230 62.300 -0.025 0.000 1.006 63 V CB 1.135 32.944 31.823 -0.023 0.000 1.024 63 V HN 0.469 nan 8.190 nan 0.000 0.473 64 S N 2.846 118.530 115.700 -0.027 0.000 2.624 64 S HA 0.568 5.038 4.470 -0.000 0.000 0.263 64 S C 1.394 175.975 174.600 -0.032 0.000 1.287 64 S CA -0.034 58.150 58.200 -0.027 0.000 0.990 64 S CB 1.113 64.300 63.200 -0.022 0.000 0.950 64 S HN 1.807 nan 8.310 nan 0.000 0.561 65 A N 1.515 124.315 122.820 -0.032 0.000 1.908 65 A HA 0.085 4.404 4.320 -0.000 0.000 0.218 65 A C 2.402 179.966 177.584 -0.034 0.000 1.181 65 A CA 1.985 54.001 52.037 -0.037 0.000 0.627 65 A CB -1.726 17.254 19.000 -0.033 0.000 0.818 65 A HN 1.370 nan 8.150 nan 0.000 0.445 66 A N -0.285 122.520 122.820 -0.026 0.000 1.930 66 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 66 A C 1.895 179.466 177.584 -0.023 0.000 1.175 66 A CA 1.551 53.575 52.037 -0.022 0.000 0.627 66 A CB -0.492 18.498 19.000 -0.016 0.000 0.815 66 A HN 0.652 nan 8.150 nan 0.000 0.443 67 E N -0.969 119.216 120.200 -0.024 0.000 2.077 67 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 67 E C 2.067 178.648 176.600 -0.031 0.000 0.989 67 E CA 1.115 57.500 56.400 -0.024 0.000 0.800 67 E CB -0.458 29.229 29.700 -0.022 0.000 0.746 67 E HN 0.681 nan 8.360 nan 0.000 0.452 68 C N 0.791 120.068 119.300 -0.037 0.000 2.413 68 C HA -0.164 4.296 4.460 -0.000 0.000 0.276 68 C C 2.691 177.648 174.990 -0.055 0.000 1.248 68 C CA 1.071 60.059 59.018 -0.050 0.000 1.742 68 C CB -0.585 27.121 27.740 -0.056 0.000 2.017 68 C HN 0.416 nan 8.230 nan 0.000 0.481 69 M N 1.116 120.689 119.600 -0.046 0.000 2.117 69 M HA -0.074 4.406 4.480 -0.000 0.000 0.262 69 M C 1.964 178.247 176.300 -0.028 0.000 1.065 69 M CA 1.762 57.039 55.300 -0.038 0.000 1.114 69 M CB -1.119 31.464 32.600 -0.027 0.000 1.361 69 M HN 0.459 nan 8.290 nan 0.000 0.408 70 E N -0.668 119.518 120.200 -0.024 0.000 2.077 70 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 70 E C 1.957 178.543 176.600 -0.023 0.000 0.989 70 E CA 1.870 58.259 56.400 -0.018 0.000 0.800 70 E CB -0.220 29.472 29.700 -0.014 0.000 0.746 70 E HN 0.574 nan 8.360 nan 0.000 0.452 71 M N 0.069 119.648 119.600 -0.034 0.000 2.132 71 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 71 M C 2.401 178.667 176.300 -0.056 0.000 1.065 71 M CA 1.014 56.288 55.300 -0.042 0.000 1.122 71 M CB -0.221 32.350 32.600 -0.048 0.000 1.365 71 M HN -0.005 nan 8.290 nan 0.000 0.411 72 V N 0.610 120.479 119.914 -0.075 0.000 2.287 72 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 72 V C 2.421 178.496 176.094 -0.032 0.000 1.053 72 V CA 1.921 64.162 62.300 -0.098 0.000 1.027 72 V CB -0.815 30.926 31.823 -0.136 0.000 0.646 72 V HN 0.436 nan 8.190 nan 0.000 0.447 73 R N -0.284 120.212 120.500 -0.007 0.000 2.096 73 R HA -0.247 4.093 4.340 -0.000 0.000 0.240 73 R C 2.513 178.819 176.300 0.010 0.000 1.139 73 R CA 2.153 58.263 56.100 0.016 0.000 0.952 73 R CB -0.449 29.859 30.300 0.013 0.000 0.854 73 R HN 0.419 nan 8.270 nan 0.000 0.436 74 R N 1.026 121.523 120.500 -0.004 0.000 2.096 74 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 74 R C 2.170 178.466 176.300 -0.006 0.000 1.127 74 R CA 1.076 57.173 56.100 -0.005 0.000 0.968 74 R CB -0.230 30.064 30.300 -0.010 0.000 0.861 74 R HN 0.177 nan 8.270 nan 0.000 0.440 75 L N 0.139 121.351 121.223 -0.017 0.000 2.056 75 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 75 L C 2.279 179.155 176.870 0.010 0.000 1.078 75 L CA 1.042 55.871 54.840 -0.019 0.000 0.749 75 L CB -0.402 41.627 42.059 -0.051 0.000 0.901 75 L HN 0.251 nan 8.230 nan 0.000 0.433 76 L N -0.690 120.552 121.223 0.032 0.000 1.989 76 L HA -0.281 4.059 4.340 -0.000 0.000 0.211 76 L C 2.703 179.599 176.870 0.044 0.000 1.071 76 L CA 1.523 56.402 54.840 0.066 0.000 0.749 76 L CB -0.533 41.582 42.059 0.094 0.000 0.890 76 L HN 0.309 nan 8.230 nan 0.000 0.431 77 Q N -0.144 119.674 119.800 0.031 0.000 2.124 77 Q HA -0.215 4.124 4.340 -0.000 0.000 0.202 77 Q C 2.100 178.108 176.000 0.013 0.000 0.977 77 Q CA 1.443 57.258 55.803 0.021 0.000 0.850 77 Q CB -0.014 28.732 28.738 0.014 0.000 0.901 77 Q HN 0.414 nan 8.270 nan 0.000 0.429 78 K N -0.784 119.620 120.400 0.008 0.000 2.432 78 K HA 0.015 4.335 4.320 -0.000 0.000 0.196 78 K C 0.754 177.355 176.600 0.001 0.000 1.038 78 K CA 0.552 56.839 56.287 0.000 0.000 0.986 78 K CB 0.276 32.772 32.500 -0.007 0.000 0.782 78 K HN 0.360 nan 8.250 nan 0.000 0.485 79 G N 1.368 110.176 108.800 0.013 0.000 2.182 79 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 79 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 79 G C 0.617 175.525 174.900 0.014 0.000 1.042 79 G CA 0.144 45.255 45.100 0.019 0.000 0.775 79 G HN 0.085 nan 8.290 nan 0.000 0.501 80 M N -0.693 118.912 119.600 0.007 0.000 2.466 80 M HA 0.334 4.814 4.480 -0.000 0.000 0.265 80 M C 1.613 177.929 176.300 0.026 0.000 1.122 80 M CA 1.115 56.410 55.300 -0.008 0.000 1.157 80 M CB -0.484 32.095 32.600 -0.035 0.000 1.352 80 M HN 0.703 nan 8.290 nan 0.000 0.464 81 I N -2.643 117.960 120.570 0.056 0.000 3.108 81 I HA 0.909 5.078 4.170 -0.000 0.000 0.312 81 I C -1.002 175.207 176.117 0.154 0.000 1.095 81 I CA -1.159 60.214 61.300 0.123 0.000 1.000 81 I CB 2.161 40.231 38.000 0.118 0.000 1.229 81 I HN -0.099 nan 8.210 nan 0.000 0.454 82 A N 2.825 125.773 122.820 0.214 0.000 2.594 82 A HA 0.832 5.152 4.320 -0.000 0.000 0.291 82 A C -1.090 176.644 177.584 0.250 0.000 1.105 82 A CA -0.729 51.424 52.037 0.194 0.000 0.694 82 A CB 1.470 20.543 19.000 0.122 0.000 1.291 82 A HN 0.701 nan 8.150 nan 0.000 0.410 83 I N 0.429 121.104 120.570 0.174 0.000 2.498 83 I HA 0.560 4.730 4.170 -0.000 0.000 0.301 83 I C 0.104 176.220 176.117 -0.003 0.000 0.984 83 I CA -0.202 61.147 61.300 0.082 0.000 1.204 83 I CB 1.780 39.825 38.000 0.075 0.000 1.362 83 I HN 0.749 nan 8.210 nan 0.000 0.471 84 E N 2.645 122.796 120.200 -0.082 0.000 2.413 84 E HA 0.775 5.125 4.350 -0.000 0.000 0.277 84 E C -0.867 175.640 176.600 -0.154 0.000 0.958 84 E CA -0.499 55.848 56.400 -0.088 0.000 0.779 84 E CB 2.526 32.194 29.700 -0.054 0.000 1.278 84 E HN 0.678 nan 8.360 nan 0.000 0.456 96 K N 0.245 120.315 120.400 -0.550 0.000 2.502 96 K HA 0.490 4.810 4.320 -0.000 0.000 0.257 96 K C -1.411 175.150 176.600 -0.065 0.000 0.938 96 K CA -0.973 55.185 56.287 -0.215 0.000 0.819 96 K CB 1.289 33.695 32.500 -0.157 0.000 1.333 96 K HN -0.098 nan 8.250 nan 0.000 0.434 97 Y N 0.735 121.222 120.300 0.311 0.000 2.304 97 Y HA 0.317 4.867 4.550 -0.000 0.000 0.327 97 Y C 0.802 176.754 175.900 0.086 0.000 1.209 97 Y CA 0.139 58.408 58.100 0.283 0.000 1.299 97 Y CB 1.841 40.586 38.460 0.476 0.000 1.249 97 Y HN 0.720 nan 8.280 nan 0.000 0.519 98 T N 2.449 117.196 114.554 0.321 0.000 2.900 98 T HA 0.404 4.754 4.350 -0.000 0.000 0.295 98 T C -0.091 174.783 174.700 0.290 0.000 1.044 98 T CA -0.632 61.594 62.100 0.211 0.000 0.995 98 T CB 0.709 69.639 68.868 0.104 0.000 1.072 98 T HN 0.473 nan 8.240 nan 0.000 0.473 99 L N 3.384 124.802 121.223 0.326 0.000 2.592 99 L HA 0.403 4.743 4.340 -0.000 0.000 0.227 99 L C 2.113 179.185 176.870 0.337 0.000 1.127 99 L CA 0.580 55.605 54.840 0.309 0.000 0.884 99 L CB -0.578 41.707 42.059 0.376 0.000 1.065 99 L HN 0.768 nan 8.230 nan 0.000 0.457 100 E N 0.575 120.959 120.200 0.306 0.000 2.113 100 E HA -0.260 4.090 4.350 -0.000 0.000 0.210 100 E C -0.663 176.076 176.600 0.231 0.000 1.040 100 E CA 2.343 58.911 56.400 0.280 0.000 0.847 100 E CB -0.724 29.077 29.700 0.169 0.000 0.755 100 E HN 0.324 nan 8.360 nan 0.000 0.459 101 P HA -0.152 nan 4.420 nan 0.000 0.216 101 P C 1.511 178.845 177.300 0.056 0.000 1.150 101 P CA 0.885 64.042 63.100 0.096 0.000 0.837 101 P CB -0.080 31.663 31.700 0.073 0.000 0.786 102 L N -1.383 119.844 121.223 0.006 0.000 2.013 102 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 102 L C 2.178 178.915 176.870 -0.221 0.000 1.073 102 L CA 1.945 56.690 54.840 -0.159 0.000 0.753 102 L CB -1.289 40.600 42.059 -0.284 0.000 0.890 102 L HN -0.086 nan 8.230 nan 0.000 0.432 103 W N 0.226 121.567 121.300 0.069 0.000 2.402 103 W HA -0.122 4.538 4.660 -0.000 0.000 0.286 103 W C 2.504 179.071 176.519 0.081 0.000 1.221 103 W CA 1.250 58.638 57.345 0.072 0.000 1.257 103 W CB -0.134 29.368 29.460 0.071 0.000 1.120 103 W HN 0.227 nan 8.180 nan 0.000 0.551 104 E N 0.447 120.803 120.200 0.259 0.000 2.047 104 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 104 E C 1.915 178.604 176.600 0.149 0.000 0.987 104 E CA 1.208 57.721 56.400 0.188 0.000 0.799 104 E CB -0.269 29.506 29.700 0.125 0.000 0.752 104 E HN 0.291 nan 8.360 nan 0.000 0.449 105 K N 0.586 121.031 120.400 0.075 0.000 2.057 105 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 105 K C 2.216 178.882 176.600 0.110 0.000 1.049 105 K CA 0.905 57.225 56.287 0.056 0.000 0.931 105 K CB -0.178 32.315 32.500 -0.011 0.000 0.714 105 K HN 0.020 nan 8.250 nan 0.000 0.440 106 L N 0.895 122.146 121.223 0.046 0.000 2.056 106 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 106 L C 1.971 178.946 176.870 0.175 0.000 1.078 106 L CA 1.457 56.321 54.840 0.040 0.000 0.749 106 L CB -0.339 41.648 42.059 -0.121 0.000 0.901 106 L HN -0.095 nan 8.230 nan 0.000 0.433 107 V N -0.482 119.586 119.914 0.257 0.000 2.392 107 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 107 V C 2.496 178.806 176.094 0.360 0.000 1.059 107 V CA 2.049 64.532 62.300 0.304 0.000 1.051 107 V CB -0.892 31.136 31.823 0.341 0.000 0.658 107 V HN 0.626 nan 8.190 nan 0.000 0.455 108 H N -0.497 118.701 119.070 0.214 0.000 2.290 108 H HA -0.225 4.331 4.556 -0.000 0.000 0.298 108 H C 2.336 177.771 175.328 0.179 0.000 1.087 108 H CA 2.493 58.647 56.048 0.176 0.000 1.291 108 H CB -0.251 29.579 29.762 0.113 0.000 1.369 108 H HN 0.651 nan 8.280 nan 0.000 0.492 109 H N -0.303 118.875 119.070 0.181 0.000 2.319 109 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 109 H C 2.224 177.552 175.328 -0.001 0.000 1.092 109 H CA 2.106 58.196 56.048 0.068 0.000 1.302 109 H CB -0.351 29.430 29.762 0.033 0.000 1.373 109 H HN 0.302 nan 8.280 nan 0.000 0.497 110 L N -0.955 120.285 121.223 0.028 0.000 2.083 110 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 110 L C 2.149 178.945 176.870 -0.124 0.000 1.083 110 L CA 1.265 56.035 54.840 -0.117 0.000 0.752 110 L CB -0.607 41.394 42.059 -0.096 0.000 0.899 110 L HN 0.337 nan 8.230 nan 0.000 0.433 111 Y N 0.424 120.669 120.300 -0.092 0.000 2.114 111 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 111 Y C 2.891 178.701 175.900 -0.150 0.000 1.143 111 Y CA 2.127 60.157 58.100 -0.116 0.000 1.135 111 Y CB -0.634 37.742 38.460 -0.140 0.000 0.980 111 Y HN 0.095 nan 8.280 nan 0.000 0.499 112 T N -0.332 114.212 114.554 -0.016 0.000 2.607 112 T HA -0.366 3.984 4.350 -0.000 0.000 0.267 112 T C 1.844 176.483 174.700 -0.102 0.000 1.049 112 T CA 1.951 64.004 62.100 -0.078 0.000 1.162 112 T CB -0.520 68.293 68.868 -0.092 0.000 0.863 112 T HN 0.402 nan 8.240 nan 0.000 0.424 113 Q N 0.602 120.285 119.800 -0.196 0.000 2.135 113 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 113 Q C 2.394 178.332 176.000 -0.103 0.000 0.981 113 Q CA 1.641 57.335 55.803 -0.182 0.000 0.856 113 Q CB -0.374 28.192 28.738 -0.287 0.000 0.902 113 Q HN 0.546 nan 8.270 nan 0.000 0.425 114 A N 0.634 123.393 122.820 -0.102 0.000 1.908 114 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 114 A C 2.291 179.847 177.584 -0.046 0.000 1.181 114 A CA 1.819 53.807 52.037 -0.081 0.000 0.627 114 A CB -1.092 17.830 19.000 -0.131 0.000 0.818 114 A HN 0.588 nan 8.150 nan 0.000 0.445 115 A N -0.140 122.663 122.820 -0.028 0.000 1.969 115 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 115 A C 2.127 179.702 177.584 -0.015 0.000 1.169 115 A CA 1.570 53.604 52.037 -0.005 0.000 0.635 115 A CB -0.518 18.491 19.000 0.015 0.000 0.810 115 A HN 0.776 nan 8.150 nan 0.000 0.445 116 Q N -0.823 118.960 119.800 -0.028 0.000 2.444 116 Q HA 0.053 4.393 4.340 -0.000 0.000 0.206 116 Q C 0.767 176.754 176.000 -0.022 0.000 0.948 116 Q CA 0.700 56.489 55.803 -0.024 0.000 0.946 116 Q CB -0.053 28.669 28.738 -0.028 0.000 1.027 116 Q HN 0.723 nan 8.270 nan 0.000 0.513 117 Q N -0.434 119.351 119.800 -0.024 0.000 2.172 117 Q HA 0.272 4.612 4.340 -0.000 0.000 0.217 117 Q C 0.287 176.278 176.000 -0.015 0.000 0.832 117 Q CA 0.206 55.998 55.803 -0.018 0.000 1.010 117 Q CB 1.414 30.140 28.738 -0.020 0.000 1.133 117 Q HN 0.604 nan 8.270 nan 0.000 0.489 118 G N 1.695 110.488 108.800 -0.013 0.000 3.178 118 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.200 118 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.200 118 G C 0.150 175.045 174.900 -0.009 0.000 1.831 118 G CA -0.006 45.089 45.100 -0.009 0.000 1.470 118 G HN 0.233 nan 8.290 nan 0.000 0.591 119 E N -1.355 118.836 120.200 -0.015 0.000 2.264 119 E HA 0.582 4.932 4.350 -0.000 0.000 0.191 119 E C -0.105 176.478 176.600 -0.029 0.000 1.174 119 E CA 1.573 57.962 56.400 -0.018 0.000 0.493 119 E CB -0.751 28.948 29.700 -0.001 0.000 0.765 119 E HN 2.281 nan 8.360 nan 0.000 0.466 120 L N 0.000 121.203 121.223 -0.033 0.000 2.949 120 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 120 L CA 0.000 nan 54.840 nan 0.000 0.813 120 L CB 0.000 nan 42.059 nan 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502