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 3g39_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcPXQcScSG TTVDcSGKSL ASVPTGIPTT TQVLYLYDNQ ITKLEPGVFD DATA SEQUENCE RLTQLTRLDL DNNQLTVLPA GVFDKLTQLT QLSLNDNQLK SIPRGAFDNL DATA SEQUENCE KSLTHIWLLN NPWDcAcSDI LYLSRWISQH PGLVFGYLNL DPDSARcSGX DATA SEQUENCE NTPVRAVTEA STSPSKc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 c N 3.408 122.012 118.600 0.007 0.000 2.632 2 c HA 0.616 5.184 4.570 -0.004 0.000 0.415 2 c C -1.244 172.851 174.090 0.008 0.000 1.332 2 c CA -0.807 55.527 56.329 0.008 0.000 1.874 2 c CB -0.564 41.950 42.510 0.006 0.000 2.596 2 c HN 0.729 nan 8.230 nan 0.000 0.590 6 c N 1.232 119.831 118.600 -0.002 0.000 2.407 6 c HA 0.815 5.383 4.570 -0.004 0.000 0.366 6 c C 0.692 174.783 174.090 0.002 0.000 1.213 6 c CA -0.528 55.801 56.329 -0.001 0.000 2.011 6 c CB 1.442 43.956 42.510 0.008 0.000 2.306 6 c HN 0.422 nan 8.230 nan 0.000 0.527 7 S N -0.217 115.488 115.700 0.007 0.000 2.473 7 S HA 0.704 5.172 4.470 -0.004 0.000 0.307 7 S C -1.048 173.563 174.600 0.019 0.000 1.094 7 S CA -0.495 57.712 58.200 0.012 0.000 1.070 7 S CB 0.633 63.839 63.200 0.011 0.000 1.019 7 S HN 0.790 nan 8.310 nan 0.000 0.480 8 c N 2.180 120.788 118.600 0.014 0.000 2.507 8 c HA 0.899 5.467 4.570 -0.004 0.000 0.319 8 c C 0.150 174.246 174.090 0.011 0.000 1.208 8 c CA -0.522 55.813 56.329 0.011 0.000 1.619 8 c CB 1.332 43.845 42.510 0.006 0.000 2.230 8 c HN 0.942 nan 8.230 nan 0.000 0.492 9 S N 1.528 117.233 115.700 0.009 0.000 2.750 9 S HA 0.616 5.084 4.470 -0.004 0.000 0.276 9 S C 0.234 174.835 174.600 0.001 0.000 1.165 9 S CA 0.873 59.078 58.200 0.008 0.000 1.047 9 S CB 0.436 63.646 63.200 0.017 0.000 1.056 9 S HN 1.963 nan 8.310 nan 0.000 0.481 10 G N 3.865 112.665 108.800 -0.001 0.000 2.611 10 G HA2 -0.346 3.612 3.960 -0.004 0.000 0.301 10 G HA3 -0.346 3.612 3.960 -0.004 0.000 0.301 10 G C 0.860 175.753 174.900 -0.012 0.000 1.233 10 G CA 1.010 46.107 45.100 -0.005 0.000 0.993 10 G HN 1.762 nan 8.290 nan 0.000 0.553 11 T N -1.839 112.704 114.554 -0.020 0.000 3.219 11 T HA 0.461 4.809 4.350 -0.004 0.000 0.249 11 T C 0.764 175.433 174.700 -0.052 0.000 1.099 11 T CA 1.300 63.383 62.100 -0.029 0.000 0.988 11 T CB -0.084 68.767 68.868 -0.028 0.000 0.999 11 T HN 0.706 nan 8.240 nan 0.000 0.550 12 T N 2.145 116.667 114.554 -0.054 0.000 2.799 12 T HA 0.552 4.900 4.350 -0.004 0.000 0.286 12 T C -0.511 174.155 174.700 -0.057 0.000 0.973 12 T CA -0.478 61.567 62.100 -0.093 0.000 1.035 12 T CB 1.657 70.478 68.868 -0.078 0.000 0.932 12 T HN 0.091 nan 8.240 nan 0.000 0.469 13 V N 3.778 123.646 119.914 -0.075 0.000 2.350 13 V HA 0.334 4.451 4.120 -0.004 0.000 0.285 13 V C -0.395 175.705 176.094 0.011 0.000 1.014 13 V CA -0.827 61.461 62.300 -0.021 0.000 0.831 13 V CB 1.547 33.365 31.823 -0.008 0.000 1.000 13 V HN 0.807 nan 8.190 nan 0.000 0.433 14 D N 3.794 124.232 120.400 0.063 0.000 2.454 14 D HA 0.305 4.942 4.640 -0.004 0.000 0.225 14 D C 0.209 176.529 176.300 0.033 0.000 1.081 14 D CA -0.253 53.826 54.000 0.132 0.000 0.864 14 D CB 1.225 42.134 40.800 0.182 0.000 1.040 14 D HN 0.538 nan 8.370 nan 0.000 0.517 15 c N 2.757 121.362 118.600 0.008 0.000 2.668 15 c HA 0.231 4.799 4.570 -0.004 0.000 0.301 15 c C 0.955 174.969 174.090 -0.127 0.000 1.351 15 c CA -0.529 55.778 56.329 -0.036 0.000 1.757 15 c CB -1.854 40.657 42.510 0.002 0.000 2.179 15 c HN 0.605 nan 8.230 nan 0.000 0.586 16 S N 0.318 115.857 115.700 -0.268 0.000 2.565 16 S HA 0.496 4.964 4.470 -0.004 0.000 0.276 16 S C 0.987 175.382 174.600 -0.341 0.000 1.326 16 S CA 0.753 58.617 58.200 -0.560 0.000 1.045 16 S CB 0.885 63.221 63.200 -1.441 0.000 0.918 16 S HN 1.349 nan 8.310 nan 0.000 0.505 17 G N 1.972 110.614 108.800 -0.264 0.000 2.246 17 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.273 17 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.273 17 G C 0.271 175.120 174.900 -0.086 0.000 1.055 17 G CA 0.206 45.226 45.100 -0.133 0.000 0.851 17 G HN 0.642 nan 8.290 nan 0.000 0.500 18 K N -0.098 120.257 120.400 -0.075 0.000 2.478 18 K HA 0.409 4.726 4.320 -0.004 0.000 0.205 18 K C 1.307 177.889 176.600 -0.030 0.000 1.033 18 K CA 0.287 56.545 56.287 -0.048 0.000 1.091 18 K CB 0.373 32.846 32.500 -0.045 0.000 0.844 18 K HN 0.675 nan 8.250 nan 0.000 0.507 19 S N 0.890 116.574 115.700 -0.026 0.000 3.587 19 S HA -0.167 4.301 4.470 -0.004 0.000 0.337 19 S C 0.310 174.904 174.600 -0.010 0.000 1.119 19 S CA 0.389 58.581 58.200 -0.014 0.000 0.976 19 S CB -1.783 61.410 63.200 -0.012 0.000 0.922 19 S HN 0.340 nan 8.310 nan 0.000 0.503 20 L N 0.132 121.348 121.223 -0.011 0.000 2.397 20 L HA 0.433 4.771 4.340 -0.004 0.000 0.271 20 L C 1.273 178.146 176.870 0.004 0.000 1.148 20 L CA 0.298 55.136 54.840 -0.004 0.000 0.825 20 L CB 0.613 42.672 42.059 -0.001 0.000 1.117 20 L HN 0.304 nan 8.230 nan 0.000 0.456 21 A N 1.745 124.567 122.820 0.003 0.000 2.267 21 A HA 0.234 4.552 4.320 -0.004 0.000 0.213 21 A C 0.630 178.218 177.584 0.005 0.000 1.192 21 A CA 0.479 52.519 52.037 0.004 0.000 0.851 21 A CB 0.074 19.074 19.000 -0.000 0.000 0.881 21 A HN 0.714 nan 8.150 nan 0.000 0.494 22 S N -1.703 114.000 115.700 0.006 0.000 2.570 22 S HA 0.542 5.009 4.470 -0.004 0.000 0.270 22 S C -0.776 173.831 174.600 0.013 0.000 1.149 22 S CA -0.637 57.565 58.200 0.004 0.000 0.837 22 S CB 1.182 64.377 63.200 -0.009 0.000 1.124 22 S HN 0.283 nan 8.310 nan 0.000 0.465 23 V N 2.793 122.715 119.914 0.014 0.000 2.529 23 V HA 0.252 4.370 4.120 -0.004 0.000 0.292 23 V C -2.017 174.085 176.094 0.014 0.000 1.028 23 V CA -0.814 61.507 62.300 0.034 0.000 1.074 23 V CB -0.251 31.590 31.823 0.030 0.000 0.958 23 V HN 0.768 nan 8.190 nan 0.000 0.481 24 P HA 0.087 nan 4.420 nan 0.000 0.266 24 P C 0.146 177.453 177.300 0.012 0.000 1.195 24 P CA 0.258 63.367 63.100 0.015 0.000 0.768 24 P CB 0.354 32.066 31.700 0.020 0.000 0.838 25 T N 1.368 115.922 114.554 0.000 0.000 2.828 25 T HA 0.438 4.786 4.350 -0.004 0.000 0.290 25 T C 1.092 175.796 174.700 0.007 0.000 1.019 25 T CA 0.903 63.001 62.100 -0.003 0.000 1.031 25 T CB -0.270 68.591 68.868 -0.012 0.000 1.001 25 T HN 0.757 nan 8.240 nan 0.000 0.531 26 G N 2.649 111.454 108.800 0.008 0.000 2.160 26 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.244 26 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.244 26 G C 0.175 175.089 174.900 0.022 0.000 1.022 26 G CA 0.039 45.147 45.100 0.013 0.000 0.741 26 G HN 0.799 nan 8.290 nan 0.000 0.508 27 I N 1.562 122.153 120.570 0.036 0.000 2.598 27 I HA 0.168 4.336 4.170 -0.004 0.000 0.284 27 I C -1.323 174.818 176.117 0.041 0.000 1.140 27 I CA -1.663 59.665 61.300 0.047 0.000 1.420 27 I CB 0.638 38.688 38.000 0.082 0.000 1.387 27 I HN -0.051 nan 8.210 nan 0.000 0.553 28 P HA -0.013 nan 4.420 nan 0.000 0.266 28 P C 0.837 178.153 177.300 0.028 0.000 1.195 28 P CA -0.107 63.006 63.100 0.023 0.000 0.768 28 P CB 0.448 32.156 31.700 0.014 0.000 0.838 29 T N -2.399 112.171 114.554 0.026 0.000 3.113 29 T HA -0.104 4.244 4.350 -0.004 0.000 0.263 29 T C 1.210 175.923 174.700 0.022 0.000 1.143 29 T CA 1.366 63.483 62.100 0.030 0.000 1.090 29 T CB -1.170 67.715 68.868 0.028 0.000 0.922 29 T HN 0.476 nan 8.240 nan 0.000 0.521 30 T N -0.932 113.630 114.554 0.014 0.000 3.113 30 T HA 0.096 4.443 4.350 -0.004 0.000 0.256 30 T C 0.820 175.519 174.700 -0.002 0.000 1.131 30 T CA -0.109 61.995 62.100 0.006 0.000 1.074 30 T CB -0.764 68.106 68.868 0.003 0.000 0.944 30 T HN 0.317 nan 8.240 nan 0.000 0.516 31 T N 2.993 117.548 114.554 0.000 0.000 2.902 31 T HA 0.101 4.449 4.350 -0.004 0.000 0.301 31 T C 0.912 175.593 174.700 -0.032 0.000 1.012 31 T CA 0.070 62.159 62.100 -0.018 0.000 1.151 31 T CB 1.128 69.991 68.868 -0.009 0.000 0.946 31 T HN 0.413 nan 8.240 nan 0.000 0.542 32 Q N 1.462 121.228 119.800 -0.056 0.000 2.462 32 Q HA 0.202 4.540 4.340 -0.004 0.000 0.224 32 Q C 0.029 175.960 176.000 -0.115 0.000 0.911 32 Q CA 0.288 56.051 55.803 -0.067 0.000 0.925 32 Q CB 0.761 29.466 28.738 -0.056 0.000 1.063 32 Q HN 0.412 nan 8.270 nan 0.000 0.572 33 V N 2.174 121.989 119.914 -0.166 0.000 2.378 33 V HA 0.303 4.420 4.120 -0.004 0.000 0.288 33 V C -1.184 174.708 176.094 -0.337 0.000 1.016 33 V CA -0.625 61.496 62.300 -0.299 0.000 0.840 33 V CB 1.706 33.281 31.823 -0.414 0.000 0.994 33 V HN 0.127 nan 8.190 nan 0.000 0.431 34 L N 6.767 127.814 121.223 -0.294 0.000 2.345 34 L HA 0.601 4.938 4.340 -0.004 0.000 0.274 34 L C -1.313 175.503 176.870 -0.090 0.000 0.999 34 L CA -0.279 54.459 54.840 -0.171 0.000 0.849 34 L CB 1.030 43.036 42.059 -0.088 0.000 1.220 34 L HN 0.505 nan 8.230 nan 0.000 0.422 35 Y N 6.027 126.339 120.300 0.019 0.000 2.367 35 Y HA 0.417 4.964 4.550 -0.005 0.000 0.342 35 Y C 0.575 176.443 175.900 -0.052 0.000 0.979 35 Y CA -0.644 57.477 58.100 0.035 0.000 1.161 35 Y CB 1.189 39.657 38.460 0.013 0.000 1.155 35 Y HN 0.538 nan 8.280 nan 0.000 0.503 36 L N 4.250 125.572 121.223 0.166 0.000 3.069 36 L HA 0.195 4.532 4.340 -0.004 0.000 0.271 36 L C -0.257 176.647 176.870 0.057 0.000 1.201 36 L CA -0.535 54.351 54.840 0.077 0.000 1.015 36 L CB -0.075 42.071 42.059 0.146 0.000 1.371 36 L HN 0.564 nan 8.230 nan 0.000 0.574 37 Y N -1.879 118.457 120.300 0.060 0.000 2.330 37 Y HA 0.276 4.826 4.550 -0.001 0.000 0.341 37 Y C 0.339 176.236 175.900 -0.005 0.000 1.278 37 Y CA -1.303 56.805 58.100 0.013 0.000 1.453 37 Y CB 0.048 38.487 38.460 -0.035 0.000 1.342 37 Y HN 0.069 nan 8.280 nan 0.000 0.590 38 D N 1.048 121.573 120.400 0.208 0.000 2.746 38 D HA -0.237 4.401 4.640 -0.004 0.000 0.241 38 D C -1.227 175.080 176.300 0.013 0.000 1.140 38 D CA 1.030 55.092 54.000 0.102 0.000 0.707 38 D CB -1.422 39.440 40.800 0.103 0.000 1.034 38 D HN 0.874 nan 8.370 nan 0.000 0.423 39 N N -0.345 118.372 118.700 0.028 0.000 3.343 39 N HA 0.436 5.173 4.740 -0.004 0.000 0.330 39 N C 0.099 175.623 175.510 0.023 0.000 1.560 39 N CA -0.795 52.262 53.050 0.011 0.000 0.752 39 N CB 0.826 39.318 38.487 0.007 0.000 1.863 39 N HN 0.084 nan 8.380 nan 0.000 0.636 40 Q N 0.536 120.346 119.800 0.017 0.000 2.182 40 Q HA 0.421 4.759 4.340 -0.004 0.000 0.305 40 Q C -0.952 175.059 176.000 0.019 0.000 0.880 40 Q CA -0.117 55.696 55.803 0.016 0.000 1.131 40 Q CB -0.148 28.595 28.738 0.008 0.000 1.237 40 Q HN 0.426 nan 8.270 nan 0.000 0.447 41 I N 1.257 121.845 120.570 0.031 0.000 2.416 41 I HA 0.083 4.251 4.170 -0.004 0.000 0.288 41 I C 0.592 176.728 176.117 0.031 0.000 1.051 41 I CA 0.016 61.336 61.300 0.033 0.000 1.375 41 I CB 1.463 39.495 38.000 0.054 0.000 1.407 41 I HN 0.212 nan 8.210 nan 0.000 0.516 42 T N 4.467 119.032 114.554 0.018 0.000 3.042 42 T HA 0.156 4.504 4.350 -0.004 0.000 0.245 42 T C 0.515 175.221 174.700 0.011 0.000 1.029 42 T CA 0.510 62.618 62.100 0.013 0.000 1.120 42 T CB 0.247 69.117 68.868 0.004 0.000 0.917 42 T HN 0.443 nan 8.240 nan 0.000 0.467 43 K N 0.908 121.310 120.400 0.003 0.000 2.422 43 K HA 0.625 4.943 4.320 -0.004 0.000 0.251 43 K C -1.455 175.131 176.600 -0.024 0.000 0.933 43 K CA -0.551 55.729 56.287 -0.012 0.000 0.798 43 K CB 2.543 35.031 32.500 -0.021 0.000 1.238 43 K HN 0.035 nan 8.250 nan 0.000 0.428 44 L N 2.002 123.197 121.223 -0.047 0.000 2.325 44 L HA 0.326 4.664 4.340 -0.004 0.000 0.278 44 L C 0.317 177.110 176.870 -0.129 0.000 1.023 44 L CA -1.004 53.776 54.840 -0.101 0.000 0.811 44 L CB 1.285 43.261 42.059 -0.137 0.000 1.249 44 L HN 0.442 nan 8.230 nan 0.000 0.431 45 E N 2.715 122.821 120.200 -0.156 0.000 2.376 45 E HA 0.132 4.479 4.350 -0.004 0.000 0.266 45 E C -2.225 174.268 176.600 -0.178 0.000 1.009 45 E CA -1.528 54.786 56.400 -0.144 0.000 0.902 45 E CB 0.461 30.079 29.700 -0.136 0.000 0.972 45 E HN 0.239 nan 8.360 nan 0.000 0.439 46 P HA -0.026 nan 4.420 nan 0.000 0.264 46 P C 0.675 177.889 177.300 -0.143 0.000 1.183 46 P CA 0.846 63.864 63.100 -0.137 0.000 0.763 46 P CB 0.430 32.072 31.700 -0.096 0.000 0.807 47 G N 1.830 110.537 108.800 -0.155 0.000 2.179 47 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.260 47 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.260 47 G C 0.988 175.792 174.900 -0.160 0.000 0.977 47 G CA 0.164 45.191 45.100 -0.121 0.000 0.641 47 G HN 0.533 nan 8.290 nan 0.000 0.533 48 V N -0.531 119.196 119.914 -0.312 0.000 2.469 48 V HA -0.014 4.104 4.120 -0.004 0.000 0.251 48 V C 2.019 177.915 176.094 -0.330 0.000 1.064 48 V CA 2.773 64.823 62.300 -0.416 0.000 1.066 48 V CB -0.396 31.019 31.823 -0.680 0.000 0.667 48 V HN 0.458 nan 8.190 nan 0.000 0.461 49 F N -0.301 119.656 119.950 0.012 0.000 2.653 49 F HA 0.333 4.857 4.527 -0.005 0.000 0.304 49 F C 1.606 177.430 175.800 0.040 0.000 1.092 49 F CA -0.466 57.561 58.000 0.044 0.000 1.279 49 F CB -0.390 38.668 39.000 0.097 0.000 1.044 49 F HN 0.173 nan 8.300 nan 0.000 0.564 50 D N 0.549 121.025 120.400 0.127 0.000 2.218 50 D HA -0.096 4.542 4.640 -0.004 0.000 0.204 50 D C 1.951 178.302 176.300 0.085 0.000 0.976 50 D CA 1.069 55.126 54.000 0.093 0.000 0.853 50 D CB -0.065 40.756 40.800 0.035 0.000 0.939 50 D HN 0.289 nan 8.370 nan 0.000 0.481 51 R N -0.299 120.250 120.500 0.082 0.000 2.300 51 R HA 0.224 4.562 4.340 -0.004 0.000 0.199 51 R C 0.643 176.989 176.300 0.076 0.000 0.920 51 R CA -0.023 56.116 56.100 0.064 0.000 1.046 51 R CB 0.369 30.698 30.300 0.047 0.000 0.984 51 R HN 0.115 nan 8.270 nan 0.000 0.493 52 L N 2.307 123.597 121.223 0.112 0.000 2.583 52 L HA 0.105 4.443 4.340 -0.004 0.000 0.239 52 L C 1.237 178.151 176.870 0.074 0.000 1.347 52 L CA -0.116 54.782 54.840 0.098 0.000 1.246 52 L CB 0.016 42.159 42.059 0.139 0.000 1.496 52 L HN 0.191 nan 8.230 nan 0.000 0.413 53 T N -3.903 110.686 114.554 0.059 0.000 3.072 53 T HA -0.099 4.249 4.350 -0.004 0.000 0.266 53 T C 1.442 176.163 174.700 0.034 0.000 1.127 53 T CA 0.519 62.650 62.100 0.052 0.000 1.107 53 T CB 0.062 68.956 68.868 0.044 0.000 0.910 53 T HN 0.334 nan 8.240 nan 0.000 0.513 54 Q N 0.165 119.980 119.800 0.024 0.000 2.360 54 Q HA 0.334 4.672 4.340 -0.004 0.000 0.202 54 Q C 0.260 176.257 176.000 -0.005 0.000 0.915 54 Q CA -0.217 55.592 55.803 0.009 0.000 0.943 54 Q CB -0.260 28.481 28.738 0.005 0.000 1.064 54 Q HN 0.402 nan 8.270 nan 0.000 0.511 55 L N 2.467 123.686 121.223 -0.007 0.000 2.540 55 L HA -0.054 4.284 4.340 -0.004 0.000 0.276 55 L C 1.459 178.304 176.870 -0.042 0.000 1.212 55 L CA 1.097 55.915 54.840 -0.037 0.000 0.893 55 L CB 0.721 42.749 42.059 -0.052 0.000 1.138 55 L HN 0.223 nan 8.230 nan 0.000 0.491 56 T N 1.252 115.771 114.554 -0.058 0.000 3.018 56 T HA 0.209 4.557 4.350 -0.004 0.000 0.246 56 T C 0.838 175.500 174.700 -0.063 0.000 1.026 56 T CA -0.246 61.824 62.100 -0.050 0.000 1.081 56 T CB 0.181 69.023 68.868 -0.044 0.000 0.970 56 T HN 0.437 nan 8.240 nan 0.000 0.475 57 R N 0.086 120.530 120.500 -0.093 0.000 2.621 57 R HA 0.657 4.995 4.340 -0.004 0.000 0.284 57 R C -2.331 173.897 176.300 -0.120 0.000 0.998 57 R CA -1.031 55.015 56.100 -0.089 0.000 0.895 57 R CB 1.749 31.993 30.300 -0.093 0.000 1.195 57 R HN 0.244 nan 8.270 nan 0.000 0.450 58 L N 3.408 124.573 121.223 -0.097 0.000 2.404 58 L HA 0.481 4.819 4.340 -0.004 0.000 0.272 58 L C -1.826 175.033 176.870 -0.018 0.000 0.980 58 L CA -0.260 54.508 54.840 -0.120 0.000 0.836 58 L CB 1.972 43.885 42.059 -0.243 0.000 1.238 58 L HN 0.621 nan 8.230 nan 0.000 0.408 59 D N 5.519 125.969 120.400 0.083 0.000 2.427 59 D HA 0.405 5.043 4.640 -0.004 0.000 0.226 59 D C 0.607 177.024 176.300 0.196 0.000 1.076 59 D CA 0.094 54.192 54.000 0.163 0.000 0.849 59 D CB 1.395 42.410 40.800 0.357 0.000 1.052 59 D HN 0.532 nan 8.370 nan 0.000 0.515 60 L N 1.822 123.141 121.223 0.160 0.000 2.808 60 L HA 0.128 4.466 4.340 -0.004 0.000 0.246 60 L C 0.572 177.546 176.870 0.173 0.000 1.153 60 L CA -0.301 54.655 54.840 0.192 0.000 0.956 60 L CB -0.016 42.184 42.059 0.235 0.000 1.270 60 L HN 0.422 nan 8.230 nan 0.000 0.528 61 D N -0.294 120.191 120.400 0.141 0.000 2.378 61 D HA -0.110 4.528 4.640 -0.004 0.000 0.238 61 D C -0.196 176.180 176.300 0.127 0.000 1.180 61 D CA -0.061 54.003 54.000 0.106 0.000 0.895 61 D CB 0.401 41.210 40.800 0.015 0.000 1.192 61 D HN 0.078 nan 8.370 nan 0.000 0.438 62 N N 0.163 118.923 118.700 0.100 0.000 2.708 62 N HA -0.192 4.546 4.740 -0.004 0.000 0.255 62 N C -1.183 174.380 175.510 0.088 0.000 1.046 62 N CA 0.736 53.839 53.050 0.089 0.000 0.715 62 N CB -1.237 37.305 38.487 0.091 0.000 0.895 62 N HN 0.516 nan 8.380 nan 0.000 0.545 63 N N -0.565 118.182 118.700 0.078 0.000 3.294 63 N HA 0.412 5.150 4.740 -0.004 0.000 0.355 63 N C -0.371 175.164 175.510 0.042 0.000 1.497 63 N CA -0.760 52.329 53.050 0.064 0.000 0.707 63 N CB 0.678 39.216 38.487 0.084 0.000 1.732 63 N HN 0.045 nan 8.380 nan 0.000 0.640 64 Q N 0.588 120.409 119.800 0.034 0.000 2.155 64 Q HA 0.315 4.652 4.340 -0.004 0.000 0.273 64 Q C -0.815 175.193 176.000 0.014 0.000 0.857 64 Q CA -0.151 55.662 55.803 0.016 0.000 1.116 64 Q CB 0.348 29.092 28.738 0.011 0.000 1.209 64 Q HN 0.449 nan 8.270 nan 0.000 0.460 65 L N 0.940 122.181 121.223 0.029 0.000 2.513 65 L HA 0.014 4.352 4.340 -0.004 0.000 0.272 65 L C 1.246 178.121 176.870 0.010 0.000 1.187 65 L CA 0.512 55.373 54.840 0.036 0.000 0.895 65 L CB 0.424 42.529 42.059 0.077 0.000 1.147 65 L HN 0.068 nan 8.230 nan 0.000 0.483 66 T N 1.881 116.439 114.554 0.008 0.000 3.037 66 T HA 0.152 4.500 4.350 -0.004 0.000 0.252 66 T C 0.055 174.759 174.700 0.007 0.000 1.073 66 T CA 0.237 62.334 62.100 -0.005 0.000 1.091 66 T CB 0.468 69.333 68.868 -0.005 0.000 0.935 66 T HN 0.336 nan 8.240 nan 0.000 0.488 67 V N 0.768 120.694 119.914 0.020 0.000 3.167 67 V HA 0.492 4.609 4.120 -0.004 0.000 0.293 67 V C -1.983 174.128 176.094 0.028 0.000 1.379 67 V CA -1.125 61.191 62.300 0.028 0.000 1.019 67 V CB 2.170 33.998 31.823 0.010 0.000 1.115 67 V HN 0.157 nan 8.190 nan 0.000 0.442 68 L N 4.995 126.235 121.223 0.028 0.000 2.331 68 L HA 0.628 4.966 4.340 -0.004 0.000 0.275 68 L C -2.323 174.499 176.870 -0.080 0.000 1.022 68 L CA -1.853 52.975 54.840 -0.020 0.000 0.812 68 L CB 2.018 44.070 42.059 -0.012 0.000 1.257 68 L HN 0.488 nan 8.230 nan 0.000 0.435 69 P HA 0.125 nan 4.420 nan 0.000 0.271 69 P C -0.644 176.557 177.300 -0.165 0.000 1.216 69 P CA -0.353 62.666 63.100 -0.135 0.000 0.776 69 P CB 0.677 32.284 31.700 -0.154 0.000 0.881 70 A N 2.482 125.222 122.820 -0.134 0.000 2.483 70 A HA 0.432 4.750 4.320 -0.004 0.000 0.238 70 A C 1.545 179.041 177.584 -0.148 0.000 1.070 70 A CA 0.600 52.549 52.037 -0.147 0.000 0.770 70 A CB -1.229 17.700 19.000 -0.118 0.000 1.008 70 A HN 0.895 nan 8.150 nan 0.000 0.497 71 G N 0.549 109.259 108.800 -0.150 0.000 2.189 71 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.267 71 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.267 71 G C 1.049 175.878 174.900 -0.120 0.000 0.975 71 G CA 0.951 45.989 45.100 -0.103 0.000 0.644 71 G HN 1.761 nan 8.290 nan 0.000 0.537 72 V N -0.564 119.193 119.914 -0.261 0.000 2.568 72 V HA 0.041 4.158 4.120 -0.004 0.000 0.253 72 V C 1.947 177.917 176.094 -0.207 0.000 1.072 72 V CA 2.573 64.676 62.300 -0.329 0.000 1.084 72 V CB -0.405 31.087 31.823 -0.551 0.000 0.676 72 V HN 0.440 nan 8.190 nan 0.000 0.469 73 F N -0.515 119.527 119.950 0.153 0.000 2.639 73 F HA 0.337 4.861 4.527 -0.005 0.000 0.302 73 F C 1.561 177.425 175.800 0.107 0.000 1.097 73 F CA -0.577 57.515 58.000 0.152 0.000 1.294 73 F CB -0.394 38.703 39.000 0.162 0.000 1.027 73 F HN 0.158 nan 8.300 nan 0.000 0.550 74 D N 0.478 120.993 120.400 0.193 0.000 2.264 74 D HA -0.086 4.552 4.640 -0.004 0.000 0.208 74 D C 1.838 178.213 176.300 0.125 0.000 0.966 74 D CA 1.018 55.100 54.000 0.137 0.000 0.864 74 D CB 0.116 40.956 40.800 0.068 0.000 0.933 74 D HN 0.081 nan 8.370 nan 0.000 0.499 75 K N 0.076 120.556 120.400 0.133 0.000 2.374 75 K HA 0.175 4.493 4.320 -0.004 0.000 0.196 75 K C 0.633 177.299 176.600 0.110 0.000 1.023 75 K CA -0.045 56.306 56.287 0.106 0.000 1.103 75 K CB 0.582 33.139 32.500 0.094 0.000 0.848 75 K HN 0.220 nan 8.250 nan 0.000 0.528 76 L N 2.656 123.962 121.223 0.139 0.000 2.648 76 L HA 0.103 4.441 4.340 -0.004 0.000 0.238 76 L C 1.282 178.194 176.870 0.072 0.000 1.316 76 L CA -0.178 54.725 54.840 0.104 0.000 1.241 76 L CB -0.494 41.637 42.059 0.119 0.000 1.499 76 L HN 0.072 nan 8.230 nan 0.000 0.411 77 T N -3.827 110.766 114.554 0.065 0.000 3.072 77 T HA -0.087 4.261 4.350 -0.004 0.000 0.266 77 T C 1.375 176.098 174.700 0.038 0.000 1.127 77 T CA 0.564 62.697 62.100 0.055 0.000 1.107 77 T CB 0.075 68.975 68.868 0.053 0.000 0.910 77 T HN 0.362 nan 8.240 nan 0.000 0.513 78 Q N 0.144 119.961 119.800 0.027 0.000 2.282 78 Q HA 0.365 4.702 4.340 -0.004 0.000 0.206 78 Q C 0.260 176.261 176.000 0.002 0.000 0.878 78 Q CA -0.242 55.570 55.803 0.015 0.000 0.944 78 Q CB 0.017 28.761 28.738 0.010 0.000 1.100 78 Q HN 0.445 nan 8.270 nan 0.000 0.509 79 L N 2.589 123.809 121.223 -0.005 0.000 2.513 79 L HA -0.015 4.322 4.340 -0.004 0.000 0.272 79 L C 1.307 178.161 176.870 -0.026 0.000 1.187 79 L CA 0.884 55.704 54.840 -0.033 0.000 0.895 79 L CB 0.854 42.874 42.059 -0.065 0.000 1.147 79 L HN 0.146 nan 8.230 nan 0.000 0.483 80 T N 0.740 115.283 114.554 -0.018 0.000 3.000 80 T HA 0.255 4.603 4.350 -0.004 0.000 0.248 80 T C 0.573 175.295 174.700 0.036 0.000 1.034 80 T CA -0.023 62.086 62.100 0.014 0.000 1.060 80 T CB 0.168 69.051 68.868 0.026 0.000 0.983 80 T HN 0.525 nan 8.240 nan 0.000 0.482 81 Q N 0.666 120.478 119.800 0.020 0.000 2.304 81 Q HA 0.722 5.060 4.340 -0.004 0.000 0.270 81 Q C -2.037 174.009 176.000 0.076 0.000 1.035 81 Q CA -0.571 55.295 55.803 0.106 0.000 0.781 81 Q CB 2.657 31.474 28.738 0.132 0.000 1.261 81 Q HN 0.350 nan 8.270 nan 0.000 0.444 82 L N 1.364 122.656 121.223 0.116 0.000 2.406 82 L HA 0.687 5.025 4.340 -0.004 0.000 0.272 82 L C -1.408 175.594 176.870 0.221 0.000 0.980 82 L CA -0.044 54.800 54.840 0.006 0.000 0.831 82 L CB 2.285 44.175 42.059 -0.281 0.000 1.253 82 L HN 0.530 nan 8.230 nan 0.000 0.406 83 S N 6.115 121.921 115.700 0.178 0.000 2.456 83 S HA 0.594 5.062 4.470 -0.004 0.000 0.316 83 S C 0.452 175.159 174.600 0.177 0.000 1.089 83 S CA -0.472 57.861 58.200 0.222 0.000 1.101 83 S CB 1.227 64.387 63.200 -0.067 0.000 0.995 83 S HN 0.688 nan 8.310 nan 0.000 0.468 84 L N 2.091 123.459 121.223 0.241 0.000 2.966 84 L HA 0.200 4.537 4.340 -0.004 0.000 0.262 84 L C 0.798 177.807 176.870 0.232 0.000 1.165 84 L CA -0.294 54.698 54.840 0.254 0.000 0.978 84 L CB 0.002 42.263 42.059 0.338 0.000 1.337 84 L HN 0.623 nan 8.230 nan 0.000 0.563 85 N N 0.200 119.035 118.700 0.224 0.000 2.381 85 N HA -0.105 4.633 4.740 -0.004 0.000 0.241 85 N C -0.433 175.157 175.510 0.133 0.000 1.279 85 N CA 0.235 53.397 53.050 0.188 0.000 0.896 85 N CB 0.454 39.047 38.487 0.177 0.000 1.118 85 N HN 0.045 nan 8.380 nan 0.000 0.438 86 D N -1.212 119.257 120.400 0.115 0.000 2.718 86 D HA -0.156 4.482 4.640 -0.004 0.000 0.242 86 D C -0.961 175.369 176.300 0.050 0.000 1.123 86 D CA 0.851 54.905 54.000 0.091 0.000 0.690 86 D CB -1.344 39.529 40.800 0.122 0.000 1.059 86 D HN 0.694 nan 8.370 nan 0.000 0.429 87 N N -0.663 118.040 118.700 0.005 0.000 3.283 87 N HA 0.430 5.167 4.740 -0.004 0.000 0.338 87 N C -0.280 175.177 175.510 -0.089 0.000 1.517 87 N CA -0.783 52.255 53.050 -0.019 0.000 0.733 87 N CB 0.831 39.326 38.487 0.013 0.000 1.797 87 N HN -0.125 nan 8.380 nan 0.000 0.637 88 Q N 0.733 120.477 119.800 -0.092 0.000 2.182 88 Q HA 0.343 4.680 4.340 -0.004 0.000 0.270 88 Q C -0.936 174.964 176.000 -0.167 0.000 0.861 88 Q CA -0.129 55.602 55.803 -0.120 0.000 1.098 88 Q CB 0.148 28.851 28.738 -0.059 0.000 1.188 88 Q HN 0.446 nan 8.270 nan 0.000 0.464 89 L N 0.639 121.695 121.223 -0.277 0.000 2.416 89 L HA 0.132 4.470 4.340 -0.004 0.000 0.272 89 L C 1.372 178.004 176.870 -0.397 0.000 1.161 89 L CA 0.272 54.942 54.840 -0.283 0.000 0.845 89 L CB 0.625 42.515 42.059 -0.282 0.000 1.119 89 L HN -0.027 nan 8.230 nan 0.000 0.464 90 K N 0.625 120.988 120.400 -0.062 0.000 2.348 90 K HA 0.196 4.513 4.320 -0.004 0.000 0.194 90 K C 0.357 177.197 176.600 0.400 0.000 1.052 90 K CA 0.130 56.476 56.287 0.099 0.000 1.004 90 K CB 0.821 33.367 32.500 0.077 0.000 0.873 90 K HN 0.563 nan 8.250 nan 0.000 0.523 91 S N -0.432 115.542 115.700 0.457 0.000 2.636 91 S HA 0.482 4.950 4.470 -0.004 0.000 0.268 91 S C -2.028 172.818 174.600 0.410 0.000 1.159 91 S CA -0.777 57.689 58.200 0.443 0.000 0.815 91 S CB 1.081 64.414 63.200 0.222 0.000 1.130 91 S HN -0.048 nan 8.310 nan 0.000 0.471 92 I N 2.703 123.404 120.570 0.218 0.000 2.465 92 I HA 0.436 4.603 4.170 -0.004 0.000 0.291 92 I C -2.421 173.687 176.117 -0.014 0.000 1.014 92 I CA -2.269 59.089 61.300 0.097 0.000 1.093 92 I CB 1.274 39.251 38.000 -0.038 0.000 1.267 92 I HN 0.402 nan 8.210 nan 0.000 0.431 93 P HA 0.102 nan 4.420 nan 0.000 0.265 93 P C -0.278 176.762 177.300 -0.434 0.000 1.187 93 P CA -0.189 62.796 63.100 -0.192 0.000 0.766 93 P CB 0.367 31.956 31.700 -0.186 0.000 0.820 94 R N 2.317 122.568 120.500 -0.415 0.000 2.504 94 R HA 0.190 4.528 4.340 -0.004 0.000 0.291 94 R C 1.467 177.268 176.300 -0.831 0.000 0.974 94 R CA 1.275 56.967 56.100 -0.679 0.000 1.077 94 R CB -0.758 29.375 30.300 -0.280 0.000 0.926 94 R HN 0.904 nan 8.270 nan 0.000 0.407 95 G N 1.762 109.693 108.800 -1.449 0.000 2.179 95 G HA2 -0.396 3.562 3.960 -0.004 0.000 0.260 95 G HA3 -0.396 3.562 3.960 -0.004 0.000 0.260 95 G C 0.967 175.611 174.900 -0.427 0.000 0.977 95 G CA 0.368 45.054 45.100 -0.691 0.000 0.641 95 G HN 0.746 nan 8.290 nan 0.000 0.533 96 A N -0.435 122.011 122.820 -0.623 0.000 1.978 96 A HA 0.279 4.596 4.320 -0.004 0.000 0.220 96 A C 1.712 179.305 177.584 0.015 0.000 1.170 96 A CA 2.157 54.014 52.037 -0.301 0.000 0.636 96 A CB -0.404 18.333 19.000 -0.440 0.000 0.810 96 A HN 0.786 nan 8.150 nan 0.000 0.448 97 F N -0.229 119.779 119.950 0.097 0.000 2.695 97 F HA 0.178 4.703 4.527 -0.005 0.000 0.303 97 F C 1.067 176.938 175.800 0.119 0.000 1.091 97 F CA -0.818 57.164 58.000 -0.029 0.000 1.300 97 F CB -0.219 38.434 39.000 -0.579 0.000 1.071 97 F HN 0.121 nan 8.300 nan 0.000 0.578 98 D N 0.187 120.770 120.400 0.305 0.000 2.178 98 D HA -0.124 4.514 4.640 -0.004 0.000 0.201 98 D C 1.408 177.836 176.300 0.215 0.000 0.980 98 D CA 1.099 55.269 54.000 0.283 0.000 0.842 98 D CB -0.137 40.789 40.800 0.209 0.000 0.948 98 D HN 0.154 nan 8.370 nan 0.000 0.472 99 N N -0.026 118.784 118.700 0.183 0.000 2.336 99 N HA 0.064 4.801 4.740 -0.004 0.000 0.189 99 N C 0.318 175.909 175.510 0.135 0.000 1.113 99 N CA 0.003 53.139 53.050 0.143 0.000 0.858 99 N CB 0.316 38.876 38.487 0.121 0.000 0.970 99 N HN 0.225 nan 8.380 nan 0.000 0.471 100 L N 1.954 123.270 121.223 0.155 0.000 2.533 100 L HA 0.117 4.454 4.340 -0.004 0.000 0.239 100 L C 1.420 178.339 176.870 0.081 0.000 1.376 100 L CA -0.106 54.795 54.840 0.100 0.000 1.240 100 L CB -0.196 41.900 42.059 0.061 0.000 1.487 100 L HN 0.130 nan 8.230 nan 0.000 0.419 101 K N -2.134 118.313 120.400 0.078 0.000 2.439 101 K HA -0.015 4.303 4.320 -0.004 0.000 0.197 101 K C 1.261 177.890 176.600 0.048 0.000 1.041 101 K CA 0.721 57.050 56.287 0.069 0.000 0.970 101 K CB 0.045 32.584 32.500 0.065 0.000 0.773 101 K HN 0.193 nan 8.250 nan 0.000 0.479 102 S N 0.665 116.387 115.700 0.036 0.000 2.540 102 S HA 0.134 4.602 4.470 -0.004 0.000 0.218 102 S C -0.007 174.605 174.600 0.019 0.000 0.977 102 S CA -0.636 57.580 58.200 0.025 0.000 0.918 102 S CB 0.018 63.230 63.200 0.020 0.000 0.806 102 S HN 0.188 nan 8.310 nan 0.000 0.496 103 L N 3.509 124.740 121.223 0.013 0.000 2.513 103 L HA 0.151 4.489 4.340 -0.004 0.000 0.272 103 L C 1.289 178.160 176.870 0.001 0.000 1.187 103 L CA 0.952 55.789 54.840 -0.005 0.000 0.895 103 L CB 0.624 42.666 42.059 -0.028 0.000 1.147 103 L HN 0.245 nan 8.230 nan 0.000 0.483 104 T N -0.621 113.943 114.554 0.016 0.000 2.954 104 T HA 0.308 4.655 4.350 -0.004 0.000 0.252 104 T C 0.102 174.664 174.700 -0.230 0.000 0.983 104 T CA -0.043 62.034 62.100 -0.037 0.000 0.941 104 T CB -0.060 68.838 68.868 0.050 0.000 1.141 104 T HN 0.577 nan 8.240 nan 0.000 0.500 105 H N 0.064 119.032 119.070 -0.170 0.000 2.877 105 H HA 0.741 5.295 4.556 -0.004 0.000 0.347 105 H C -1.501 173.581 175.328 -0.411 0.000 1.042 105 H CA -0.782 55.005 56.048 -0.436 0.000 1.276 105 H CB 1.924 31.137 29.762 -0.914 0.000 1.681 105 H HN 0.286 nan 8.280 nan 0.000 0.521 106 I N 2.496 122.882 120.570 -0.306 0.000 2.647 106 I HA 0.376 4.544 4.170 -0.004 0.000 0.295 106 I C -1.306 174.675 176.117 -0.226 0.000 1.078 106 I CA -0.750 60.435 61.300 -0.191 0.000 1.048 106 I CB 1.638 39.497 38.000 -0.235 0.000 1.239 106 I HN 0.538 nan 8.210 nan 0.000 0.421 107 W N 7.926 129.256 121.300 0.050 0.000 2.532 107 W HA 0.419 5.077 4.660 -0.002 0.000 0.321 107 W C -0.330 176.246 176.519 0.096 0.000 1.037 107 W CA -0.471 56.916 57.345 0.070 0.000 1.220 107 W CB 1.785 31.266 29.460 0.035 0.000 1.361 107 W HN 0.460 nan 8.180 nan 0.000 0.468 108 L N 3.757 125.168 121.223 0.314 0.000 3.039 108 L HA 0.103 4.441 4.340 -0.004 0.000 0.269 108 L C 0.958 178.127 176.870 0.498 0.000 1.169 108 L CA -0.018 55.073 54.840 0.420 0.000 0.986 108 L CB 0.188 42.429 42.059 0.304 0.000 1.377 108 L HN 0.277 nan 8.230 nan 0.000 0.575 109 L N -1.760 119.637 121.223 0.290 0.000 2.476 109 L HA 0.221 4.559 4.340 -0.004 0.000 0.264 109 L C 0.609 177.587 176.870 0.181 0.000 1.224 109 L CA -0.044 54.927 54.840 0.219 0.000 0.821 109 L CB 0.070 42.143 42.059 0.023 0.000 1.101 109 L HN 0.284 nan 8.230 nan 0.000 0.488 110 N N 0.768 119.561 118.700 0.156 0.000 2.738 110 N HA -0.215 4.523 4.740 -0.004 0.000 0.249 110 N C -1.013 174.483 175.510 -0.023 0.000 1.047 110 N CA 0.571 53.683 53.050 0.104 0.000 0.707 110 N CB -0.854 37.747 38.487 0.191 0.000 0.937 110 N HN 0.944 nan 8.380 nan 0.000 0.545 111 N N 0.028 118.613 118.700 -0.192 0.000 2.240 111 N HA 0.383 5.121 4.740 -0.004 0.000 0.302 111 N C -2.633 172.498 175.510 -0.632 0.000 1.106 111 N CA -1.385 51.321 53.050 -0.574 0.000 0.778 111 N CB 1.570 39.294 38.487 -1.272 0.000 1.431 111 N HN -0.022 nan 8.380 nan 0.000 0.479 112 P HA 0.072 nan 4.420 nan 0.000 0.220 112 P C -0.969 176.231 177.300 -0.166 0.000 1.806 112 P CA -0.270 62.698 63.100 -0.220 0.000 0.976 112 P CB -0.571 31.051 31.700 -0.131 0.000 1.952 113 W N 1.206 122.543 121.300 0.063 0.000 2.295 113 W HA 0.021 4.679 4.660 -0.003 0.000 0.335 113 W C 0.987 177.537 176.519 0.052 0.000 1.351 113 W CA -0.283 57.100 57.345 0.063 0.000 1.273 113 W CB 0.230 29.732 29.460 0.070 0.000 1.214 113 W HN 0.229 nan 8.180 nan 0.000 0.563 114 D N 3.665 124.242 120.400 0.294 0.000 2.479 114 D HA 0.154 4.791 4.640 -0.004 0.000 0.218 114 D C 0.249 176.645 176.300 0.161 0.000 1.131 114 D CA -0.418 53.686 54.000 0.173 0.000 0.916 114 D CB 0.341 41.215 40.800 0.124 0.000 1.022 114 D HN 0.373 nan 8.370 nan 0.000 0.515 115 c N 2.790 121.477 118.600 0.144 0.000 2.522 115 c HA 0.175 4.743 4.570 -0.004 0.000 0.271 115 c C 2.359 176.495 174.090 0.077 0.000 1.425 115 c CA 0.538 56.931 56.329 0.107 0.000 1.751 115 c CB -1.208 41.360 42.510 0.097 0.000 1.775 115 c HN 0.745 nan 8.230 nan 0.000 0.557 116 A N -1.062 121.801 122.820 0.072 0.000 2.016 116 A HA -0.008 4.310 4.320 -0.004 0.000 0.217 116 A C 1.192 178.807 177.584 0.052 0.000 1.162 116 A CA 0.699 52.769 52.037 0.055 0.000 0.662 116 A CB -0.405 18.624 19.000 0.048 0.000 0.812 116 A HN 0.629 nan 8.150 nan 0.000 0.450 117 c N 1.339 119.977 118.600 0.063 0.000 2.435 117 c HA 0.464 5.031 4.570 -0.004 0.000 0.375 117 c C 2.220 176.346 174.090 0.060 0.000 1.281 117 c CA -0.055 56.309 56.329 0.058 0.000 1.963 117 c CB 0.078 42.628 42.510 0.066 0.000 2.490 117 c HN 0.637 nan 8.230 nan 0.000 0.557 118 S N 2.482 118.212 115.700 0.049 0.000 2.500 118 S HA -0.139 4.329 4.470 -0.004 0.000 0.239 118 S C 1.021 175.656 174.600 0.059 0.000 0.989 118 S CA 1.484 59.713 58.200 0.049 0.000 0.951 118 S CB -0.355 62.868 63.200 0.039 0.000 0.759 118 S HN 0.883 nan 8.310 nan 0.000 0.523 119 D N 1.339 121.776 120.400 0.063 0.000 2.311 119 D HA -0.005 4.633 4.640 -0.004 0.000 0.212 119 D C 1.432 177.790 176.300 0.097 0.000 0.972 119 D CA 0.439 54.482 54.000 0.073 0.000 0.887 119 D CB -0.332 40.511 40.800 0.073 0.000 0.915 119 D HN 0.461 nan 8.370 nan 0.000 0.497 120 I N 0.411 121.038 120.570 0.094 0.000 2.928 120 I HA -0.094 4.073 4.170 -0.004 0.000 0.266 120 I C 1.905 178.059 176.117 0.061 0.000 1.234 120 I CA 0.498 61.849 61.300 0.085 0.000 1.483 120 I CB -0.010 38.041 38.000 0.085 0.000 1.097 120 I HN -0.060 nan 8.210 nan 0.000 0.455 121 L N -1.047 120.221 121.223 0.075 0.000 2.083 121 L HA -0.252 4.085 4.340 -0.004 0.000 0.209 121 L C 2.417 179.339 176.870 0.086 0.000 1.083 121 L CA 1.485 56.365 54.840 0.066 0.000 0.752 121 L CB -1.013 41.086 42.059 0.066 0.000 0.899 121 L HN 0.302 nan 8.230 nan 0.000 0.433 122 Y N 0.754 121.064 120.300 0.016 0.000 2.097 122 Y HA -0.334 4.214 4.550 -0.004 0.000 0.282 122 Y C 2.410 178.349 175.900 0.065 0.000 1.152 122 Y CA 1.973 60.089 58.100 0.028 0.000 1.136 122 Y CB -0.316 38.130 38.460 -0.024 0.000 0.975 122 Y HN 0.047 nan 8.280 nan 0.000 0.498 123 L N -0.374 120.798 121.223 -0.086 0.000 2.046 123 L HA -0.138 4.199 4.340 -0.004 0.000 0.208 123 L C 2.715 179.527 176.870 -0.097 0.000 1.077 123 L CA 2.259 56.998 54.840 -0.168 0.000 0.747 123 L CB -1.409 40.508 42.059 -0.237 0.000 0.896 123 L HN 0.381 nan 8.230 nan 0.000 0.432 124 S N -0.582 115.069 115.700 -0.082 0.000 2.359 124 S HA -0.240 4.227 4.470 -0.004 0.000 0.224 124 S C 2.199 176.772 174.600 -0.045 0.000 1.035 124 S CA 1.606 59.770 58.200 -0.060 0.000 1.018 124 S CB -0.237 62.942 63.200 -0.036 0.000 0.876 124 S HN 0.554 nan 8.310 nan 0.000 0.448 125 R N -1.092 119.381 120.500 -0.044 0.000 2.081 125 R HA -0.097 4.240 4.340 -0.004 0.000 0.235 125 R C 2.133 178.402 176.300 -0.051 0.000 1.131 125 R CA 1.673 57.745 56.100 -0.047 0.000 0.960 125 R CB -0.527 29.762 30.300 -0.019 0.000 0.856 125 R HN 0.620 nan 8.270 nan 0.000 0.436 126 W N 1.489 122.638 121.300 -0.251 0.000 2.355 126 W HA -0.124 4.534 4.660 -0.003 0.000 0.309 126 W C 1.715 178.239 176.519 0.008 0.000 1.206 126 W CA 1.375 58.635 57.345 -0.141 0.000 1.284 126 W CB -0.181 29.071 29.460 -0.347 0.000 1.145 126 W HN -0.070 nan 8.180 nan 0.000 0.502 127 I N -0.008 120.661 120.570 0.165 0.000 2.286 127 I HA -0.349 3.819 4.170 -0.004 0.000 0.248 127 I C 2.452 178.464 176.117 -0.175 0.000 1.115 127 I CA 1.601 62.906 61.300 0.007 0.000 1.392 127 I CB -0.849 37.174 38.000 0.038 0.000 1.065 127 I HN -0.152 nan 8.210 nan 0.000 0.418 128 S N 0.119 115.729 115.700 -0.151 0.000 2.419 128 S HA -0.173 4.295 4.470 -0.004 0.000 0.235 128 S C 1.828 176.263 174.600 -0.276 0.000 1.019 128 S CA 1.084 59.177 58.200 -0.179 0.000 0.982 128 S CB -0.121 63.001 63.200 -0.131 0.000 0.789 128 S HN 0.452 nan 8.310 nan 0.000 0.490 129 Q N -0.052 119.503 119.800 -0.408 0.000 2.408 129 Q HA 0.132 4.470 4.340 -0.004 0.000 0.205 129 Q C -0.102 175.296 176.000 -1.003 0.000 0.919 129 Q CA 0.639 56.054 55.803 -0.647 0.000 0.932 129 Q CB 0.121 28.447 28.738 -0.686 0.000 1.058 129 Q HN 0.672 nan 8.270 nan 0.000 0.517 130 H N -0.460 118.232 119.070 -0.629 0.000 2.779 130 H HA 0.143 4.697 4.556 -0.004 0.000 0.230 130 H C -1.664 173.371 175.328 -0.488 0.000 1.365 130 H CA -1.129 54.516 56.048 -0.672 0.000 1.086 130 H CB 0.704 29.717 29.762 -1.249 0.000 2.038 130 H HN 0.034 nan 8.280 nan 0.000 0.558 131 P HA -0.103 nan 4.420 nan 0.000 0.220 131 P C 1.722 178.860 177.300 -0.269 0.000 1.148 131 P CA 1.222 64.175 63.100 -0.244 0.000 0.803 131 P CB 0.211 31.782 31.700 -0.214 0.000 0.782 132 G N -0.243 108.405 108.800 -0.253 0.000 2.776 132 G HA2 -0.038 3.920 3.960 -0.004 0.000 0.209 132 G HA3 -0.038 3.920 3.960 -0.004 0.000 0.209 132 G C 1.383 176.115 174.900 -0.280 0.000 1.145 132 G CA 0.063 45.004 45.100 -0.265 0.000 0.791 132 G HN 0.256 nan 8.290 nan 0.000 0.530 133 L N 0.153 121.236 121.223 -0.232 0.000 2.616 133 L HA 0.245 4.582 4.340 -0.004 0.000 0.229 133 L C 0.046 176.843 176.870 -0.122 0.000 1.110 133 L CA -0.044 54.719 54.840 -0.129 0.000 0.884 133 L CB 0.660 42.682 42.059 -0.063 0.000 1.115 133 L HN -0.103 nan 8.230 nan 0.000 0.481 134 V N 0.680 120.423 119.914 -0.286 0.000 2.350 134 V HA 0.312 4.430 4.120 -0.004 0.000 0.276 134 V C -0.441 175.381 176.094 -0.454 0.000 1.028 134 V CA -0.265 61.902 62.300 -0.222 0.000 0.860 134 V CB 1.078 32.831 31.823 -0.118 0.000 0.990 134 V HN -0.045 nan 8.190 nan 0.000 0.453 135 F N 2.387 122.049 119.950 -0.480 0.000 2.492 135 F HA 0.753 5.278 4.527 -0.004 0.000 0.327 135 F C 1.073 176.733 175.800 -0.233 0.000 1.079 135 F CA -0.166 57.570 58.000 -0.441 0.000 0.967 135 F CB 1.855 40.385 39.000 -0.782 0.000 1.169 135 F HN 0.590 nan 8.300 nan 0.000 0.472 136 G N 0.561 109.408 108.800 0.078 0.000 2.574 136 G HA2 0.095 4.053 3.960 -0.004 0.000 0.248 136 G HA3 0.095 4.053 3.960 -0.004 0.000 0.248 136 G C 0.033 175.064 174.900 0.218 0.000 1.422 136 G CA -0.178 44.956 45.100 0.056 0.000 1.051 136 G HN 0.614 nan 8.290 nan 0.000 0.560 137 Y N -0.634 119.843 120.300 0.294 0.000 2.352 137 Y HA 0.110 4.658 4.550 -0.004 0.000 0.292 137 Y C 2.426 178.464 175.900 0.229 0.000 1.136 137 Y CA 0.862 59.100 58.100 0.230 0.000 1.227 137 Y CB -0.096 38.432 38.460 0.113 0.000 0.991 137 Y HN 0.090 nan 8.280 nan 0.000 0.545 138 L N -2.508 118.917 121.223 0.338 0.000 2.526 138 L HA 0.212 4.549 4.340 -0.004 0.000 0.210 138 L C 0.707 177.746 176.870 0.281 0.000 1.048 138 L CA 0.225 55.221 54.840 0.261 0.000 0.852 138 L CB 0.224 42.395 42.059 0.186 0.000 1.128 138 L HN 0.040 nan 8.230 nan 0.000 0.482 139 N N -1.149 117.717 118.700 0.277 0.000 3.378 139 N HA 0.234 4.972 4.740 -0.004 0.000 0.294 139 N C -1.656 173.884 175.510 0.051 0.000 1.544 139 N CA -0.583 52.628 53.050 0.269 0.000 0.872 139 N CB 1.076 39.643 38.487 0.134 0.000 1.670 139 N HN -0.245 nan 8.380 nan 0.000 0.551 140 L N 1.901 122.948 121.223 -0.293 0.000 2.559 140 L HA 0.138 4.476 4.340 -0.004 0.000 0.282 140 L C -0.201 176.460 176.870 -0.347 0.000 1.232 140 L CA 1.345 55.757 54.840 -0.713 0.000 0.885 140 L CB -0.437 41.264 42.059 -0.596 0.000 1.131 140 L HN 0.543 nan 8.230 nan 0.000 0.498 141 D N 5.022 125.214 120.400 -0.346 0.000 2.881 141 D HA 0.171 4.809 4.640 -0.004 0.000 0.238 141 D C -2.149 174.055 176.300 -0.159 0.000 1.368 141 D CA -0.597 53.296 54.000 -0.178 0.000 0.871 141 D CB 1.060 41.808 40.800 -0.086 0.000 1.516 141 D HN 0.248 nan 8.370 nan 0.000 0.544 142 P HA -0.007 nan 4.420 nan 0.000 0.226 142 P C 0.549 177.803 177.300 -0.077 0.000 1.153 142 P CA 0.557 63.577 63.100 -0.134 0.000 0.777 142 P CB 0.566 32.172 31.700 -0.157 0.000 0.794 143 D N -0.278 120.085 120.400 -0.062 0.000 2.349 143 D HA -0.040 4.598 4.640 -0.004 0.000 0.224 143 D C 1.877 178.182 176.300 0.008 0.000 1.029 143 D CA 0.681 54.665 54.000 -0.026 0.000 0.879 143 D CB -0.116 40.671 40.800 -0.023 0.000 0.906 143 D HN 0.287 nan 8.370 nan 0.000 0.528 144 S N -0.050 115.652 115.700 0.005 0.000 2.481 144 S HA 0.060 4.528 4.470 -0.004 0.000 0.231 144 S C 1.245 175.908 174.600 0.105 0.000 0.996 144 S CA -0.114 58.110 58.200 0.041 0.000 0.942 144 S CB 0.032 63.236 63.200 0.006 0.000 0.768 144 S HN 0.153 nan 8.310 nan 0.000 0.520 145 A N 2.115 124.997 122.820 0.104 0.000 2.350 145 A HA 0.597 4.914 4.320 -0.004 0.000 0.293 145 A C 0.280 177.966 177.584 0.171 0.000 1.231 145 A CA -0.639 51.512 52.037 0.191 0.000 0.883 145 A CB 0.107 19.105 19.000 -0.004 0.000 1.133 145 A HN 0.525 nan 8.150 nan 0.000 0.533 146 R N 1.591 122.282 120.500 0.319 0.000 2.740 146 R HA 0.414 4.752 4.340 -0.004 0.000 0.282 146 R C -1.015 175.468 176.300 0.304 0.000 0.969 146 R CA -0.665 55.572 56.100 0.228 0.000 0.918 146 R CB 1.707 32.107 30.300 0.167 0.000 1.175 146 R HN 0.721 nan 8.270 nan 0.000 0.464 147 c N 1.708 120.430 118.600 0.203 0.000 2.648 147 c HA 0.046 4.613 4.570 -0.004 0.000 0.419 147 c C 1.438 175.623 174.090 0.157 0.000 1.352 147 c CA -0.102 56.346 56.329 0.198 0.000 1.816 147 c CB 0.210 42.796 42.510 0.127 0.000 2.598 147 c HN 0.746 nan 8.230 nan 0.000 0.598 148 S N 2.669 118.458 115.700 0.148 0.000 2.558 148 S HA 0.438 4.905 4.470 -0.004 0.000 0.291 148 S C 0.614 175.257 174.600 0.072 0.000 1.306 148 S CA 1.030 59.283 58.200 0.087 0.000 1.056 148 S CB -0.280 62.958 63.200 0.064 0.000 0.836 148 S HN 2.149 nan 8.310 nan 0.000 0.504 152 T N -0.025 114.562 114.554 0.056 0.000 2.932 152 T HA 0.259 4.607 4.350 -0.004 0.000 0.312 152 T C -2.509 172.221 174.700 0.051 0.000 1.071 152 T CA -0.334 61.792 62.100 0.044 0.000 1.128 152 T CB 0.578 69.465 68.868 0.032 0.000 0.984 152 T HN -0.058 nan 8.240 nan 0.000 0.549 153 P HA 0.085 nan 4.420 nan 0.000 0.266 153 P C 1.058 178.364 177.300 0.011 0.000 1.195 153 P CA -0.378 62.738 63.100 0.026 0.000 0.768 153 P CB 0.470 32.171 31.700 0.001 0.000 0.838 154 V N 4.188 124.097 119.914 -0.007 0.000 2.407 154 V HA -0.263 3.855 4.120 -0.004 0.000 0.248 154 V C 2.305 178.368 176.094 -0.052 0.000 1.055 154 V CA 2.251 64.523 62.300 -0.046 0.000 1.049 154 V CB -1.139 30.577 31.823 -0.178 0.000 0.662 154 V HN 0.654 nan 8.190 nan 0.000 0.455 155 R N 1.351 121.818 120.500 -0.056 0.000 2.237 155 R HA 0.043 4.381 4.340 -0.004 0.000 0.219 155 R C 1.769 178.043 176.300 -0.043 0.000 1.080 155 R CA 1.410 57.476 56.100 -0.056 0.000 0.995 155 R CB -0.441 29.819 30.300 -0.068 0.000 0.875 155 R HN 0.401 nan 8.270 nan 0.000 0.462 156 A N 1.213 124.016 122.820 -0.029 0.000 2.308 156 A HA 0.255 4.573 4.320 -0.004 0.000 0.217 156 A C 0.546 178.124 177.584 -0.010 0.000 1.216 156 A CA -0.383 51.642 52.037 -0.021 0.000 0.864 156 A CB 0.414 19.405 19.000 -0.014 0.000 0.902 156 A HN 0.103 nan 8.150 nan 0.000 0.499 157 V N 2.366 122.277 119.914 -0.006 0.000 2.506 157 V HA -0.075 4.043 4.120 -0.004 0.000 0.296 157 V C 2.117 178.211 176.094 0.001 0.000 1.004 157 V CA 1.265 63.568 62.300 0.005 0.000 1.150 157 V CB -0.031 31.798 31.823 0.010 0.000 0.911 157 V HN 0.770 nan 8.190 nan 0.000 0.476 158 T N 0.976 115.533 114.554 0.004 0.000 2.821 158 T HA -0.125 4.223 4.350 -0.004 0.000 0.267 158 T C 0.940 175.641 174.700 0.003 0.000 1.046 158 T CA 1.304 63.404 62.100 0.001 0.000 1.139 158 T CB -0.132 68.737 68.868 0.002 0.000 0.871 158 T HN 0.879 nan 8.240 nan 0.000 0.454 159 E N -0.688 119.517 120.200 0.009 0.000 4.211 159 E HA -0.138 4.209 4.350 -0.004 0.000 0.427 159 E C 1.216 177.825 176.600 0.014 0.000 0.520 159 E CA 0.485 56.893 56.400 0.013 0.000 1.485 159 E CB -1.850 27.857 29.700 0.011 0.000 1.966 159 E HN 0.576 nan 8.360 nan 0.000 0.326 160 A N 1.058 123.885 122.820 0.012 0.000 2.235 160 A HA 0.062 4.379 4.320 -0.004 0.000 0.208 160 A C 2.009 179.603 177.584 0.016 0.000 1.172 160 A CA 1.172 53.217 52.037 0.013 0.000 0.786 160 A CB -0.366 18.640 19.000 0.010 0.000 0.804 160 A HN 0.343 nan 8.150 nan 0.000 0.479 161 S N -0.349 115.361 115.700 0.018 0.000 2.496 161 S HA 0.017 4.485 4.470 -0.004 0.000 0.224 161 S C 1.092 175.707 174.600 0.026 0.000 0.996 161 S CA 0.658 58.871 58.200 0.022 0.000 0.927 161 S CB -0.703 62.511 63.200 0.024 0.000 0.774 161 S HN 0.719 nan 8.310 nan 0.000 0.524 162 T N -0.772 113.798 114.554 0.027 0.000 2.948 162 T HA 0.704 5.052 4.350 -0.004 0.000 0.285 162 T C -0.494 174.223 174.700 0.028 0.000 1.019 162 T CA -0.684 61.435 62.100 0.032 0.000 1.013 162 T CB 1.829 70.719 68.868 0.036 0.000 1.117 162 T HN 0.103 nan 8.240 nan 0.000 0.533 163 S N 0.702 116.421 115.700 0.030 0.000 2.535 163 S HA 0.514 4.982 4.470 -0.004 0.000 0.272 163 S C -2.336 172.281 174.600 0.028 0.000 1.149 163 S CA -1.355 56.861 58.200 0.026 0.000 0.888 163 S CB 1.900 65.114 63.200 0.023 0.000 1.110 163 S HN 0.574 nan 8.310 nan 0.000 0.463 164 P HA -0.050 nan 4.420 nan 0.000 0.222 164 P C 1.317 178.630 177.300 0.021 0.000 1.147 164 P CA 1.164 64.277 63.100 0.023 0.000 0.790 164 P CB -0.163 31.548 31.700 0.019 0.000 0.780 165 S N -0.565 115.147 115.700 0.020 0.000 2.489 165 S HA 0.003 4.471 4.470 -0.004 0.000 0.228 165 S C 1.345 175.957 174.600 0.020 0.000 0.995 165 S CA 0.407 58.617 58.200 0.018 0.000 0.934 165 S CB -0.706 62.504 63.200 0.016 0.000 0.771 165 S HN 0.131 nan 8.310 nan 0.000 0.522 166 K N 0.826 121.240 120.400 0.025 0.000 2.965 166 K HA 0.377 4.695 4.320 -0.004 0.000 0.216 166 K C -0.773 175.846 176.600 0.032 0.000 1.164 166 K CA -0.452 55.851 56.287 0.027 0.000 1.153 166 K CB 0.062 32.580 32.500 0.030 0.000 1.045 166 K HN 0.341 nan 8.250 nan 0.000 0.460 167 c N 0.000 118.617 118.600 0.029 0.000 2.653 167 c HA 0.000 4.568 4.570 -0.004 0.000 0.325 167 c CA 0.000 56.348 56.329 0.032 0.000 1.963 167 c CB 0.000 42.529 42.510 0.031 0.000 2.134 167 c HN 0.000 nan 8.230 nan 0.000 0.568