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 3alt_1_B DATA FIRST_RESID 2 DATA SEQUENCE LTScPPLWTG FNGKcFRLFH NHLNFDNAEN AcRQFGLASC SGDELATGHL DATA SEQUENCE ASIHSAESQA FLTELVKTSL PDLITGGWAP QVYIGMKVGS TNSDQTWTDG DATA SEQUENCE SSVDYDGWVS GEPNNGPNSR GAIAAGDYSR GFWADVYSNN NFKYIcQLPC DATA SEQUENCE VHYTLE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.835 176.870 -0.059 0.000 1.165 2 L CA 0.000 54.807 54.840 -0.056 0.000 0.813 2 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 3 T N 0.832 115.351 114.554 -0.058 0.000 2.867 3 T HA 0.681 5.030 4.350 -0.002 0.000 0.282 3 T C -0.133 174.553 174.700 -0.024 0.000 1.000 3 T CA -0.648 61.421 62.100 -0.052 0.000 1.042 3 T CB 1.335 70.167 68.868 -0.061 0.000 0.973 3 T HN 0.575 nan 8.240 nan 0.000 0.465 4 S N 1.294 116.978 115.700 -0.027 0.000 2.480 4 S HA 0.678 5.147 4.470 -0.002 0.000 0.286 4 S C -0.395 174.187 174.600 -0.029 0.000 1.180 4 S CA -0.845 57.344 58.200 -0.017 0.000 1.075 4 S CB 0.269 63.459 63.200 -0.016 0.000 0.996 4 S HN 0.759 nan 8.310 nan 0.000 0.487 5 c N 2.623 121.221 118.600 -0.004 0.000 2.994 5 c HA 0.728 5.297 4.570 -0.002 0.000 0.304 5 c C -2.278 171.816 174.090 0.006 0.000 1.273 5 c CA -1.249 55.073 56.329 -0.012 0.000 1.537 5 c CB 1.231 43.788 42.510 0.078 0.000 2.001 5 c HN 0.718 nan 8.230 nan 0.000 0.471 6 P HA 0.299 nan 4.420 nan 0.000 0.272 6 P C -2.644 174.749 177.300 0.155 0.000 1.240 6 P CA -0.714 62.394 63.100 0.014 0.000 0.791 6 P CB -0.406 31.236 31.700 -0.098 0.000 0.978 7 P HA -0.043 nan 4.420 nan 0.000 0.266 7 P C 0.277 177.700 177.300 0.206 0.000 1.193 7 P CA 0.381 63.567 63.100 0.143 0.000 0.770 7 P CB 0.116 31.878 31.700 0.103 0.000 0.836 8 L N -1.839 119.443 121.223 0.097 0.000 4.982 8 L HA -0.210 4.129 4.340 -0.002 0.000 0.402 8 L C -0.030 176.758 176.870 -0.137 0.000 0.863 8 L CA 1.230 56.049 54.840 -0.035 0.000 1.876 8 L CB -2.368 39.639 42.059 -0.087 0.000 1.554 8 L HN 0.508 nan 8.230 nan 0.000 0.603 9 W N -0.524 120.743 121.300 -0.056 0.000 2.509 9 W HA 0.649 5.307 4.660 -0.003 0.000 0.351 9 W C 0.876 177.406 176.519 0.019 0.000 1.107 9 W CA -0.111 57.206 57.345 -0.047 0.000 1.264 9 W CB 1.335 30.753 29.460 -0.069 0.000 1.312 9 W HN -0.187 nan 8.180 nan 0.000 0.608 10 T N 0.927 115.677 114.554 0.326 0.000 2.881 10 T HA 0.650 4.998 4.350 -0.002 0.000 0.290 10 T C -0.292 174.642 174.700 0.389 0.000 1.000 10 T CA -0.489 61.793 62.100 0.304 0.000 0.978 10 T CB 0.519 69.553 68.868 0.277 0.000 0.997 10 T HN 0.606 nan 8.240 nan 0.000 0.443 11 G N 2.516 111.462 108.800 0.245 0.000 2.410 11 G HA2 0.687 4.646 3.960 -0.002 0.000 0.330 11 G HA3 0.687 4.646 3.960 -0.002 0.000 0.330 11 G C -1.600 173.342 174.900 0.071 0.000 1.142 11 G CA -0.556 44.649 45.100 0.175 0.000 0.902 11 G HN 0.660 nan 8.290 nan 0.000 0.491 12 F N 1.981 121.845 119.950 -0.143 0.000 2.689 12 F HA 0.404 4.931 4.527 -0.001 0.000 0.332 12 F C 0.342 176.068 175.800 -0.123 0.000 1.209 12 F CA -0.763 57.013 58.000 -0.373 0.000 1.028 12 F CB 1.268 39.604 39.000 -1.107 0.000 1.291 12 F HN 0.607 nan 8.300 nan 0.000 0.500 13 N N 4.372 122.697 118.700 -0.625 0.000 2.780 13 N HA -0.185 4.554 4.740 -0.002 0.000 0.248 13 N C 0.762 176.154 175.510 -0.197 0.000 1.102 13 N CA 1.175 53.921 53.050 -0.507 0.000 0.697 13 N CB -0.911 37.224 38.487 -0.586 0.000 1.028 13 N HN 1.645 nan 8.380 nan 0.000 0.554 14 G N -0.653 108.059 108.800 -0.148 0.000 2.176 14 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.253 14 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.253 14 G C -0.056 174.794 174.900 -0.084 0.000 0.979 14 G CA 0.962 46.004 45.100 -0.097 0.000 0.641 14 G HN 0.525 nan 8.290 nan 0.000 0.530 15 K N -0.672 119.692 120.400 -0.060 0.000 2.259 15 K HA 0.666 4.984 4.320 -0.002 0.000 0.249 15 K C -0.421 176.041 176.600 -0.230 0.000 0.942 15 K CA -0.663 55.514 56.287 -0.184 0.000 0.816 15 K CB 2.022 34.391 32.500 -0.218 0.000 1.155 15 K HN 0.136 nan 8.250 nan 0.000 0.428 16 c N 2.549 120.930 118.600 -0.365 0.000 2.351 16 c HA 0.599 5.168 4.570 -0.002 0.000 0.326 16 c C -0.738 173.258 174.090 -0.156 0.000 1.272 16 c CA -0.863 55.384 56.329 -0.136 0.000 1.650 16 c CB -0.786 41.640 42.510 -0.141 0.000 2.257 16 c HN 0.619 nan 8.230 nan 0.000 0.505 17 F N 1.585 121.814 119.950 0.466 0.000 2.598 17 F HA 0.806 5.332 4.527 -0.003 0.000 0.327 17 F C 0.260 176.120 175.800 0.100 0.000 1.057 17 F CA -0.903 57.336 58.000 0.399 0.000 0.957 17 F CB 1.292 40.455 39.000 0.271 0.000 1.278 17 F HN 0.436 nan 8.300 nan 0.000 0.484 18 R N 1.433 121.856 120.500 -0.129 0.000 2.561 18 R HA 0.605 4.944 4.340 -0.002 0.000 0.266 18 R C -2.358 173.557 176.300 -0.642 0.000 1.091 18 R CA -0.867 54.781 56.100 -0.753 0.000 0.927 18 R CB 1.835 30.996 30.300 -1.899 0.000 1.240 18 R HN 0.683 nan 8.270 nan 0.000 0.449 19 L N 4.295 125.109 121.223 -0.682 0.000 2.289 19 L HA 0.563 4.901 4.340 -0.002 0.000 0.285 19 L C -1.655 174.652 176.870 -0.939 0.000 1.049 19 L CA 0.161 54.620 54.840 -0.635 0.000 0.804 19 L CB 0.825 42.576 42.059 -0.514 0.000 1.195 19 L HN 0.527 nan 8.230 nan 0.000 0.428 20 F N 4.076 123.617 119.950 -0.681 0.000 2.443 20 F HA 0.412 4.938 4.527 -0.002 0.000 0.335 20 F C 1.336 176.794 175.800 -0.569 0.000 1.104 20 F CA -0.313 57.310 58.000 -0.628 0.000 1.013 20 F CB 1.268 39.753 39.000 -0.859 0.000 1.136 20 F HN 0.560 nan 8.300 nan 0.000 0.470 21 H N 0.580 119.612 119.070 -0.063 0.000 2.547 21 H HA 0.039 4.594 4.556 -0.002 0.000 0.272 21 H C 0.195 175.586 175.328 0.106 0.000 0.971 21 H CA 0.205 56.240 56.048 -0.021 0.000 1.245 21 H CB 0.243 30.000 29.762 -0.007 0.000 1.440 21 H HN 0.489 nan 8.280 nan 0.000 0.540 22 N N 1.644 120.512 118.700 0.281 0.000 2.530 22 N HA -0.068 4.671 4.740 -0.002 0.000 0.273 22 N C -0.707 175.047 175.510 0.407 0.000 1.173 22 N CA -0.099 53.171 53.050 0.367 0.000 0.967 22 N CB 0.548 39.214 38.487 0.299 0.000 1.109 22 N HN 0.104 nan 8.380 nan 0.000 0.453 23 H N 0.758 119.973 119.070 0.242 0.000 2.668 23 H HA 0.445 4.999 4.556 -0.002 0.000 0.303 23 H C -0.347 175.114 175.328 0.221 0.000 1.074 23 H CA -0.424 55.780 56.048 0.261 0.000 1.406 23 H CB 0.650 30.535 29.762 0.205 0.000 1.442 23 H HN 0.335 nan 8.280 nan 0.000 0.482 24 L N 2.769 124.185 121.223 0.322 0.000 2.354 24 L HA 0.291 4.630 4.340 -0.002 0.000 0.264 24 L C 0.490 177.475 176.870 0.192 0.000 1.008 24 L CA -0.912 54.025 54.840 0.162 0.000 0.819 24 L CB 1.579 43.626 42.059 -0.020 0.000 1.339 24 L HN 0.835 nan 8.230 nan 0.000 0.420 25 N N -0.006 118.754 118.700 0.100 0.000 2.317 25 N HA -0.000 4.739 4.740 -0.002 0.000 0.245 25 N C 0.908 176.387 175.510 -0.051 0.000 1.294 25 N CA -0.402 52.716 53.050 0.113 0.000 0.924 25 N CB 0.784 39.306 38.487 0.058 0.000 1.186 25 N HN 0.494 nan 8.380 nan 0.000 0.495 26 F N 0.531 120.271 119.950 -0.351 0.000 2.069 26 F HA -0.224 4.302 4.527 -0.002 0.000 0.298 26 F C 1.752 177.344 175.800 -0.347 0.000 1.113 26 F CA 1.790 59.392 58.000 -0.663 0.000 1.214 26 F CB -0.182 38.441 39.000 -0.628 0.000 0.978 26 F HN 0.511 nan 8.300 nan 0.000 0.474 27 D N -0.057 120.291 120.400 -0.086 0.000 2.117 27 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 27 D C 1.844 178.023 176.300 -0.201 0.000 0.987 27 D CA 1.633 55.563 54.000 -0.118 0.000 0.829 27 D CB -0.741 40.051 40.800 -0.013 0.000 0.961 27 D HN 0.466 nan 8.370 nan 0.000 0.460 28 N N 0.211 118.804 118.700 -0.178 0.000 2.309 28 N HA -0.072 4.666 4.740 -0.002 0.000 0.182 28 N C 1.670 176.986 175.510 -0.322 0.000 1.018 28 N CA 0.832 53.768 53.050 -0.190 0.000 0.876 28 N CB 0.111 38.527 38.487 -0.119 0.000 0.972 28 N HN 0.093 nan 8.380 nan 0.000 0.434 29 A N 1.177 123.715 122.820 -0.470 0.000 1.874 29 A HA -0.122 4.197 4.320 -0.002 0.000 0.214 29 A C 2.096 179.317 177.584 -0.606 0.000 1.189 29 A CA 1.194 52.756 52.037 -0.792 0.000 0.615 29 A CB -0.477 18.055 19.000 -0.780 0.000 0.830 29 A HN 0.198 nan 8.150 nan 0.000 0.443 30 E N 0.817 120.694 120.200 -0.539 0.000 2.118 30 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 30 E C 1.889 178.356 176.600 -0.221 0.000 0.992 30 E CA 1.745 57.933 56.400 -0.353 0.000 0.804 30 E CB -0.392 29.067 29.700 -0.401 0.000 0.741 30 E HN 0.616 nan 8.360 nan 0.000 0.458 31 N N -0.480 118.082 118.700 -0.230 0.000 2.084 31 N HA -0.175 4.564 4.740 -0.002 0.000 0.190 31 N C 1.709 177.103 175.510 -0.192 0.000 1.030 31 N CA 1.397 54.340 53.050 -0.178 0.000 0.849 31 N CB -0.206 38.188 38.487 -0.155 0.000 1.012 31 N HN 0.300 nan 8.380 nan 0.000 0.423 32 A N 0.840 123.519 122.820 -0.235 0.000 1.892 32 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 32 A C 2.709 180.207 177.584 -0.142 0.000 1.188 32 A CA 1.514 53.420 52.037 -0.219 0.000 0.631 32 A CB -1.029 17.822 19.000 -0.248 0.000 0.822 32 A HN 0.536 nan 8.150 nan 0.000 0.447 33 c N -1.104 117.484 118.600 -0.020 0.000 2.435 33 c HA -0.028 4.541 4.570 -0.002 0.000 0.279 33 c C 2.622 176.763 174.090 0.085 0.000 1.321 33 c CA 0.854 57.309 56.329 0.210 0.000 1.752 33 c CB -1.394 41.240 42.510 0.207 0.000 1.959 33 c HN 0.562 nan 8.230 nan 0.000 0.500 34 R N 0.696 121.137 120.500 -0.099 0.000 2.328 34 R HA -0.067 4.272 4.340 -0.002 0.000 0.207 34 R C 1.876 178.063 176.300 -0.189 0.000 1.056 34 R CA 0.570 56.572 56.100 -0.164 0.000 1.016 34 R CB -0.138 30.060 30.300 -0.170 0.000 0.872 34 R HN 0.602 nan 8.270 nan 0.000 0.471 35 Q N -0.368 119.247 119.800 -0.308 0.000 2.435 35 Q HA 0.023 4.362 4.340 -0.002 0.000 0.207 35 Q C -0.269 175.411 176.000 -0.534 0.000 0.956 35 Q CA 0.760 56.288 55.803 -0.458 0.000 0.917 35 Q CB 0.219 28.582 28.738 -0.625 0.000 0.997 35 Q HN 0.156 nan 8.270 nan 0.000 0.497 36 F N -0.222 119.716 119.950 -0.019 0.000 2.421 36 F HA 0.639 5.165 4.527 -0.001 0.000 0.337 36 F C 1.015 176.761 175.800 -0.090 0.000 1.105 36 F CA -0.758 57.226 58.000 -0.026 0.000 1.049 36 F CB 1.640 40.659 39.000 0.031 0.000 1.139 36 F HN -0.174 nan 8.300 nan 0.000 0.479 37 G N 2.137 110.978 108.800 0.069 0.000 2.949 37 G HA2 0.645 4.604 3.960 -0.002 0.000 0.285 37 G HA3 0.645 4.604 3.960 -0.002 0.000 0.285 37 G C -2.307 172.565 174.900 -0.047 0.000 1.395 37 G CA -0.739 44.351 45.100 -0.016 0.000 0.901 37 G HN 0.554 nan 8.290 nan 0.000 0.519 38 L N 0.230 121.420 121.223 -0.055 0.000 2.386 38 L HA 0.834 5.173 4.340 -0.002 0.000 0.271 38 L C -0.627 176.215 176.870 -0.047 0.000 0.993 38 L CA -0.720 54.082 54.840 -0.063 0.000 0.819 38 L CB 1.308 43.322 42.059 -0.076 0.000 1.294 38 L HN 0.901 nan 8.230 nan 0.000 0.414 39 A N 2.704 125.500 122.820 -0.041 0.000 2.475 39 A HA 0.641 4.960 4.320 -0.002 0.000 0.301 39 A C -0.201 177.368 177.584 -0.024 0.000 1.059 39 A CA -0.263 51.756 52.037 -0.029 0.000 0.710 39 A CB 1.642 20.628 19.000 -0.023 0.000 1.288 39 A HN 0.836 nan 8.150 nan 0.000 0.408 40 S N 0.066 115.755 115.700 -0.018 0.000 2.569 40 S HA 0.067 4.535 4.470 -0.002 0.000 0.274 40 S C 1.093 175.689 174.600 -0.007 0.000 1.353 40 S CA 0.304 58.498 58.200 -0.009 0.000 1.023 40 S CB 0.115 63.311 63.200 -0.006 0.000 0.876 40 S HN 0.901 nan 8.310 nan 0.000 0.540 41 C N 1.887 121.186 119.300 -0.002 0.000 2.456 41 C HA 0.043 4.502 4.460 -0.002 0.000 0.279 41 C C 2.708 177.697 174.990 -0.002 0.000 1.427 41 C CA 0.570 59.587 59.018 -0.001 0.000 1.778 41 C CB -1.974 25.767 27.740 0.003 0.000 1.842 41 C HN 0.997 nan 8.230 nan 0.000 0.531 42 S N -0.424 115.275 115.700 -0.002 0.000 2.575 42 S HA 0.414 4.883 4.470 -0.002 0.000 0.215 42 S C 1.385 175.983 174.600 -0.004 0.000 0.966 42 S CA 0.838 59.036 58.200 -0.003 0.000 0.911 42 S CB -0.039 63.160 63.200 -0.002 0.000 0.780 42 S HN 0.877 nan 8.310 nan 0.000 0.514 43 G N 1.195 109.991 108.800 -0.006 0.000 2.352 43 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.204 43 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.204 43 G C -0.606 174.288 174.900 -0.010 0.000 1.004 43 G CA -0.226 44.870 45.100 -0.008 0.000 0.648 43 G HN 0.525 nan 8.290 nan 0.000 0.491 44 D N 1.782 122.175 120.400 -0.010 0.000 2.383 44 D HA 0.439 5.077 4.640 -0.002 0.000 0.252 44 D C 0.616 176.906 176.300 -0.016 0.000 1.166 44 D CA 0.163 54.156 54.000 -0.012 0.000 0.879 44 D CB 1.402 42.196 40.800 -0.010 0.000 1.164 44 D HN 0.615 nan 8.370 nan 0.000 0.462 45 E N 2.306 122.495 120.200 -0.018 0.000 2.351 45 E HA 0.044 4.393 4.350 -0.002 0.000 0.266 45 E C 0.119 176.706 176.600 -0.023 0.000 1.031 45 E CA -0.010 56.376 56.400 -0.023 0.000 0.911 45 E CB 0.362 30.046 29.700 -0.027 0.000 0.986 45 E HN 0.452 nan 8.360 nan 0.000 0.446 46 L N 3.320 124.527 121.223 -0.027 0.000 2.316 46 L HA 0.448 4.787 4.340 -0.002 0.000 0.207 46 L C 0.779 177.634 176.870 -0.025 0.000 1.070 46 L CA 0.462 55.286 54.840 -0.026 0.000 0.820 46 L CB 0.006 42.045 42.059 -0.033 0.000 0.992 46 L HN 0.609 nan 8.230 nan 0.000 0.466 47 A N -1.020 121.781 122.820 -0.031 0.000 2.588 47 A HA 0.751 5.069 4.320 -0.002 0.000 0.290 47 A C -0.950 176.607 177.584 -0.045 0.000 1.136 47 A CA -0.395 51.627 52.037 -0.025 0.000 0.681 47 A CB 1.282 20.272 19.000 -0.018 0.000 1.282 47 A HN -0.070 nan 8.150 nan 0.000 0.421 48 T N 0.083 114.598 114.554 -0.064 0.000 2.924 48 T HA 0.662 5.010 4.350 -0.002 0.000 0.291 48 T C 0.740 175.322 174.700 -0.198 0.000 1.045 48 T CA 0.113 62.131 62.100 -0.136 0.000 1.015 48 T CB 1.652 70.393 68.868 -0.210 0.000 1.103 48 T HN 1.326 nan 8.240 nan 0.000 0.496 49 G N 0.443 109.155 108.800 -0.147 0.000 2.583 49 G HA2 0.456 4.415 3.960 -0.002 0.000 0.275 49 G HA3 0.456 4.415 3.960 -0.002 0.000 0.275 49 G C -0.818 173.830 174.900 -0.420 0.000 1.342 49 G CA -0.045 44.991 45.100 -0.107 0.000 1.030 49 G HN 0.760 nan 8.290 nan 0.000 0.520 50 H N -1.781 117.369 119.070 0.133 0.000 3.093 50 H HA 0.099 4.654 4.556 -0.002 0.000 0.312 50 H C -0.388 175.026 175.328 0.144 0.000 1.213 50 H CA -0.717 55.392 56.048 0.102 0.000 1.366 50 H CB 0.620 30.434 29.762 0.087 0.000 1.998 50 H HN 0.378 nan 8.280 nan 0.000 0.522 51 L N 1.582 122.949 121.223 0.240 0.000 2.573 51 L HA 0.050 4.388 4.340 -0.002 0.000 0.290 51 L C 1.230 178.241 176.870 0.235 0.000 1.247 51 L CA 0.172 55.147 54.840 0.226 0.000 0.876 51 L CB 0.051 42.178 42.059 0.115 0.000 1.123 51 L HN 0.686 nan 8.230 nan 0.000 0.505 52 A N 3.297 126.261 122.820 0.240 0.000 2.561 52 A HA 0.289 4.608 4.320 -0.002 0.000 0.234 52 A C 0.491 178.006 177.584 -0.116 0.000 1.055 52 A CA 0.203 52.353 52.037 0.188 0.000 0.756 52 A CB -0.016 19.151 19.000 0.278 0.000 0.986 52 A HN 0.791 nan 8.150 nan 0.000 0.505 53 S N 1.057 116.523 115.700 -0.389 0.000 2.648 53 S HA 0.839 5.308 4.470 -0.002 0.000 0.305 53 S C -0.533 173.500 174.600 -0.946 0.000 1.094 53 S CA -0.695 56.649 58.200 -1.428 0.000 0.983 53 S CB 1.300 63.537 63.200 -1.605 0.000 1.101 53 S HN 0.584 nan 8.310 nan 0.000 0.514 54 I N 1.116 120.975 120.570 -1.185 0.000 2.534 54 I HA 0.348 4.517 4.170 -0.002 0.000 0.288 54 I C -0.801 175.134 176.117 -0.303 0.000 1.077 54 I CA -0.506 60.571 61.300 -0.373 0.000 1.051 54 I CB 2.043 40.127 38.000 0.140 0.000 1.234 54 I HN 0.856 nan 8.210 nan 0.000 0.425 55 H N 2.915 122.055 119.070 0.118 0.000 2.785 55 H HA 0.331 4.886 4.556 -0.002 0.000 0.268 55 H C -0.272 175.062 175.328 0.011 0.000 1.153 55 H CA -0.172 55.968 56.048 0.154 0.000 1.111 55 H CB 0.763 30.584 29.762 0.098 0.000 1.633 55 H HN 0.587 nan 8.280 nan 0.000 0.576 56 S N -1.236 114.323 115.700 -0.234 0.000 2.597 56 S HA 0.488 4.956 4.470 -0.002 0.000 0.274 56 S C 0.784 174.919 174.600 -0.775 0.000 1.132 56 S CA -0.436 57.516 58.200 -0.414 0.000 0.835 56 S CB 1.013 64.171 63.200 -0.071 0.000 1.092 56 S HN 0.075 nan 8.310 nan 0.000 0.457 57 A N 0.873 123.324 122.820 -0.614 0.000 2.024 57 A HA -0.013 4.305 4.320 -0.002 0.000 0.220 57 A C 1.700 179.199 177.584 -0.140 0.000 1.164 57 A CA 2.070 53.919 52.037 -0.313 0.000 0.643 57 A CB -1.008 17.968 19.000 -0.041 0.000 0.806 57 A HN 0.868 nan 8.150 nan 0.000 0.451 58 E N -0.368 119.790 120.200 -0.070 0.000 2.072 58 E HA -0.050 4.299 4.350 -0.002 0.000 0.190 58 E C 2.295 178.834 176.600 -0.102 0.000 0.982 58 E CA 1.203 57.625 56.400 0.037 0.000 0.803 58 E CB -0.315 29.525 29.700 0.234 0.000 0.755 58 E HN 0.473 nan 8.360 nan 0.000 0.453 59 S N 0.465 116.140 115.700 -0.041 0.000 2.370 59 S HA -0.235 4.234 4.470 -0.002 0.000 0.226 59 S C 1.973 176.448 174.600 -0.208 0.000 1.033 59 S CA 1.536 59.655 58.200 -0.134 0.000 1.011 59 S CB -0.210 63.016 63.200 0.043 0.000 0.852 59 S HN 0.215 nan 8.310 nan 0.000 0.457 60 Q N 1.583 121.296 119.800 -0.146 0.000 2.079 60 Q HA 0.079 4.418 4.340 -0.002 0.000 0.200 60 Q C 1.967 177.849 176.000 -0.196 0.000 0.974 60 Q CA 1.819 57.578 55.803 -0.074 0.000 0.840 60 Q CB -0.644 28.148 28.738 0.091 0.000 0.898 60 Q HN 0.436 nan 8.270 nan 0.000 0.430 61 A N -0.286 122.418 122.820 -0.194 0.000 1.930 61 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 61 A C 2.017 179.454 177.584 -0.245 0.000 1.175 61 A CA 1.205 53.122 52.037 -0.200 0.000 0.627 61 A CB -0.983 17.949 19.000 -0.114 0.000 0.815 61 A HN 0.622 nan 8.150 nan 0.000 0.443 62 F N 0.476 120.129 119.950 -0.496 0.000 2.134 62 F HA -0.112 4.414 4.527 -0.001 0.000 0.299 62 F C 1.803 177.319 175.800 -0.474 0.000 1.097 62 F CA 1.674 59.314 58.000 -0.600 0.000 1.264 62 F CB -0.139 38.141 39.000 -1.200 0.000 1.001 62 F HN 0.131 nan 8.300 nan 0.000 0.479 63 L N -0.204 120.583 121.223 -0.727 0.000 2.093 63 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 63 L C 2.382 178.938 176.870 -0.524 0.000 1.085 63 L CA 1.606 55.999 54.840 -0.745 0.000 0.755 63 L CB -1.103 40.666 42.059 -0.483 0.000 0.904 63 L HN 0.160 nan 8.230 nan 0.000 0.435 64 T N -0.903 113.418 114.554 -0.388 0.000 2.720 64 T HA -0.274 4.075 4.350 -0.002 0.000 0.268 64 T C 1.771 176.292 174.700 -0.298 0.000 1.037 64 T CA 1.644 63.560 62.100 -0.307 0.000 1.144 64 T CB -0.151 68.536 68.868 -0.302 0.000 0.864 64 T HN 0.353 nan 8.240 nan 0.000 0.444 65 E N 0.174 120.178 120.200 -0.328 0.000 2.150 65 E HA -0.084 4.264 4.350 -0.002 0.000 0.193 65 E C 2.080 178.498 176.600 -0.304 0.000 0.985 65 E CA 0.492 56.733 56.400 -0.265 0.000 0.814 65 E CB -0.115 29.457 29.700 -0.213 0.000 0.752 65 E HN 0.289 nan 8.360 nan 0.000 0.466 66 L N 0.032 120.971 121.223 -0.473 0.000 2.056 66 L HA -0.118 4.220 4.340 -0.002 0.000 0.207 66 L C 2.078 178.755 176.870 -0.321 0.000 1.078 66 L CA 1.281 55.846 54.840 -0.458 0.000 0.749 66 L CB -0.309 41.318 42.059 -0.721 0.000 0.901 66 L HN -0.006 nan 8.230 nan 0.000 0.433 67 V N -0.114 119.612 119.914 -0.313 0.000 2.270 67 V HA -0.273 3.846 4.120 -0.002 0.000 0.245 67 V C 2.579 178.568 176.094 -0.176 0.000 1.043 67 V CA 2.116 64.274 62.300 -0.237 0.000 1.014 67 V CB -0.641 31.051 31.823 -0.218 0.000 0.645 67 V HN 0.439 nan 8.190 nan 0.000 0.447 68 K N 0.480 120.780 120.400 -0.167 0.000 2.063 68 K HA -0.191 4.127 4.320 -0.002 0.000 0.208 68 K C 2.210 178.749 176.600 -0.100 0.000 1.048 68 K CA 2.021 58.237 56.287 -0.120 0.000 0.928 68 K CB -0.577 31.857 32.500 -0.111 0.000 0.713 68 K HN 0.719 nan 8.250 nan 0.000 0.442 69 T N -1.685 112.800 114.554 -0.115 0.000 2.915 69 T HA -0.029 4.320 4.350 -0.002 0.000 0.269 69 T C 1.943 176.600 174.700 -0.072 0.000 1.071 69 T CA 1.409 63.457 62.100 -0.087 0.000 1.132 69 T CB -0.030 68.786 68.868 -0.086 0.000 0.878 69 T HN -0.046 nan 8.240 nan 0.000 0.479 70 S N 0.658 116.307 115.700 -0.084 0.000 2.478 70 S HA 0.323 4.791 4.470 -0.002 0.000 0.222 70 S C 0.520 175.124 174.600 0.007 0.000 1.008 70 S CA 0.017 58.193 58.200 -0.041 0.000 0.928 70 S CB 0.043 63.201 63.200 -0.070 0.000 0.781 70 S HN 0.271 nan 8.310 nan 0.000 0.518 71 L N 1.805 123.012 121.223 -0.027 0.000 3.059 71 L HA 0.348 4.687 4.340 -0.002 0.000 0.298 71 L C -1.856 175.002 176.870 -0.018 0.000 1.304 71 L CA -1.618 53.218 54.840 -0.006 0.000 0.855 71 L CB 0.822 42.860 42.059 -0.034 0.000 1.266 71 L HN -0.020 nan 8.230 nan 0.000 0.572 72 P HA -0.109 nan 4.420 nan 0.000 0.218 72 P C 0.531 177.823 177.300 -0.014 0.000 1.149 72 P CA 1.144 64.229 63.100 -0.024 0.000 0.817 72 P CB 0.554 32.239 31.700 -0.025 0.000 0.785 73 D N -0.905 119.491 120.400 -0.006 0.000 2.349 73 D HA 0.081 4.720 4.640 -0.002 0.000 0.224 73 D C 1.775 178.079 176.300 0.007 0.000 1.029 73 D CA 0.417 54.417 54.000 0.001 0.000 0.879 73 D CB -0.115 40.687 40.800 0.003 0.000 0.906 73 D HN 0.252 nan 8.370 nan 0.000 0.528 74 L N 0.147 121.375 121.223 0.007 0.000 2.513 74 L HA 0.109 4.448 4.340 -0.002 0.000 0.222 74 L C 0.421 177.294 176.870 0.006 0.000 1.096 74 L CA -0.132 54.716 54.840 0.014 0.000 0.857 74 L CB 0.381 42.452 42.059 0.021 0.000 1.026 74 L HN -0.104 nan 8.230 nan 0.000 0.469 75 I N 2.191 122.758 120.570 -0.005 0.000 2.769 75 I HA -0.059 4.110 4.170 -0.002 0.000 0.285 75 I C 1.164 177.284 176.117 0.005 0.000 1.173 75 I CA 0.779 62.075 61.300 -0.007 0.000 1.389 75 I CB -0.638 37.352 38.000 -0.017 0.000 1.404 75 I HN 0.208 nan 8.210 nan 0.000 0.544 76 T N 2.225 116.789 114.554 0.016 0.000 2.880 76 T HA 0.522 4.871 4.350 -0.002 0.000 0.279 76 T C 1.155 175.867 174.700 0.020 0.000 0.990 76 T CA -0.130 61.984 62.100 0.023 0.000 0.938 76 T CB 1.520 70.411 68.868 0.038 0.000 1.206 76 T HN 0.607 nan 8.240 nan 0.000 0.573 77 G N -1.383 107.430 108.800 0.020 0.000 3.042 77 G HA2 0.477 4.436 3.960 -0.002 0.000 0.212 77 G HA3 0.477 4.436 3.960 -0.002 0.000 0.212 77 G C 0.635 175.545 174.900 0.017 0.000 1.166 77 G CA 0.112 45.222 45.100 0.017 0.000 0.767 77 G HN 0.991 nan 8.290 nan 0.000 0.546 78 G N -0.251 108.559 108.800 0.017 0.000 3.227 78 G HA2 0.379 4.338 3.960 -0.002 0.000 0.171 78 G HA3 0.379 4.338 3.960 -0.002 0.000 0.171 78 G C 0.596 175.485 174.900 -0.018 0.000 1.463 78 G CA -0.445 44.638 45.100 -0.028 0.000 1.016 78 G HN 0.232 nan 8.290 nan 0.000 0.594 79 W N 0.790 122.108 121.300 0.031 0.000 2.630 79 W HA 0.565 5.223 4.660 -0.002 0.000 0.271 79 W C 1.656 178.177 176.519 0.004 0.000 1.244 79 W CA 0.338 57.724 57.345 0.068 0.000 1.353 79 W CB -0.204 29.283 29.460 0.046 0.000 1.080 79 W HN 0.421 nan 8.180 nan 0.000 0.594 80 A N 2.798 125.738 122.820 0.200 0.000 2.407 80 A HA 0.346 4.665 4.320 -0.002 0.000 0.248 80 A C -2.285 175.316 177.584 0.028 0.000 1.082 80 A CA -1.103 50.973 52.037 0.066 0.000 0.785 80 A CB -0.487 18.547 19.000 0.057 0.000 1.020 80 A HN -0.156 nan 8.150 nan 0.000 0.489 81 P HA 0.252 nan 4.420 nan 0.000 0.285 81 P C -1.043 176.146 177.300 -0.185 0.000 1.259 81 P CA -0.195 62.842 63.100 -0.105 0.000 0.794 81 P CB 0.758 32.400 31.700 -0.098 0.000 0.940 82 Q N 1.129 120.689 119.800 -0.401 0.000 2.243 82 Q HA 0.549 4.888 4.340 -0.002 0.000 0.252 82 Q C -0.702 174.876 176.000 -0.704 0.000 0.909 82 Q CA -0.894 54.566 55.803 -0.572 0.000 0.922 82 Q CB 1.540 29.743 28.738 -0.891 0.000 1.215 82 Q HN 0.215 nan 8.270 nan 0.000 0.427 83 V N 2.756 122.439 119.914 -0.385 0.000 2.577 83 V HA 0.192 4.311 4.120 -0.002 0.000 0.303 83 V C -1.018 175.068 176.094 -0.013 0.000 1.042 83 V CA -0.964 61.210 62.300 -0.210 0.000 0.872 83 V CB 1.032 32.762 31.823 -0.154 0.000 0.998 83 V HN 0.650 nan 8.190 nan 0.000 0.423 84 Y N 5.330 125.761 120.300 0.218 0.000 2.712 84 Y HA 0.288 4.837 4.550 -0.002 0.000 0.333 84 Y C 0.696 176.710 175.900 0.190 0.000 1.225 84 Y CA 0.166 58.432 58.100 0.276 0.000 1.499 84 Y CB 0.273 38.931 38.460 0.330 0.000 1.288 84 Y HN 0.611 nan 8.280 nan 0.000 0.575 85 I N -1.305 119.497 120.570 0.387 0.000 3.264 85 I HA 0.721 4.890 4.170 -0.002 0.000 0.309 85 I C 1.097 177.441 176.117 0.378 0.000 1.099 85 I CA -1.309 60.145 61.300 0.257 0.000 0.989 85 I CB 1.867 39.901 38.000 0.057 0.000 1.250 85 I HN 0.526 nan 8.210 nan 0.000 0.478 86 G N 1.675 110.730 108.800 0.426 0.000 3.234 86 G HA2 0.168 4.127 3.960 -0.002 0.000 0.221 86 G HA3 0.168 4.127 3.960 -0.002 0.000 0.221 86 G C 0.197 175.430 174.900 0.554 0.000 1.229 86 G CA -0.112 45.304 45.100 0.525 0.000 0.909 86 G HN 0.517 nan 8.290 nan 0.000 0.510 87 M N 0.650 120.391 119.600 0.236 0.000 2.180 87 M HA 0.531 5.010 4.480 -0.002 0.000 0.358 87 M C -0.480 175.728 176.300 -0.154 0.000 1.233 87 M CA -0.445 54.672 55.300 -0.305 0.000 1.114 87 M CB 0.779 32.984 32.600 -0.659 0.000 1.594 87 M HN -0.124 nan 8.290 nan 0.000 0.467 88 K N 4.004 124.294 120.400 -0.184 0.000 2.358 88 K HA 0.610 4.929 4.320 -0.002 0.000 0.260 88 K C -1.525 175.008 176.600 -0.113 0.000 0.956 88 K CA -0.705 55.474 56.287 -0.181 0.000 0.834 88 K CB 1.804 34.231 32.500 -0.122 0.000 1.102 88 K HN 0.558 nan 8.250 nan 0.000 0.431 89 V N 2.937 122.793 119.914 -0.098 0.000 2.407 89 V HA 0.390 4.509 4.120 -0.002 0.000 0.278 89 V C 0.813 176.852 176.094 -0.093 0.000 1.037 89 V CA -0.466 61.786 62.300 -0.080 0.000 0.900 89 V CB 1.155 32.915 31.823 -0.105 0.000 0.983 89 V HN 0.975 nan 8.190 nan 0.000 0.459 90 G N 2.789 111.547 108.800 -0.069 0.000 2.975 90 G HA2 0.210 4.169 3.960 -0.002 0.000 0.159 90 G HA3 0.210 4.169 3.960 -0.002 0.000 0.159 90 G C 1.142 176.010 174.900 -0.053 0.000 1.525 90 G CA 0.400 45.466 45.100 -0.056 0.000 1.075 90 G HN 0.579 nan 8.290 nan 0.000 0.574 91 S N -0.423 115.255 115.700 -0.038 0.000 2.419 91 S HA 0.044 4.513 4.470 -0.002 0.000 0.233 91 S C 1.106 175.682 174.600 -0.039 0.000 1.016 91 S CA 1.497 59.677 58.200 -0.033 0.000 0.974 91 S CB -0.343 62.843 63.200 -0.022 0.000 0.786 91 S HN 0.931 nan 8.310 nan 0.000 0.492 92 T N -1.096 113.432 114.554 -0.044 0.000 2.883 92 T HA 0.431 4.780 4.350 -0.002 0.000 0.296 92 T C 0.272 174.932 174.700 -0.068 0.000 1.117 92 T CA -0.933 61.137 62.100 -0.051 0.000 1.006 92 T CB 1.058 69.903 68.868 -0.037 0.000 1.191 92 T HN -0.208 nan 8.240 nan 0.000 0.508 93 N N 1.008 119.656 118.700 -0.086 0.000 2.289 93 N HA -0.087 4.652 4.740 -0.002 0.000 0.184 93 N C 2.024 177.486 175.510 -0.079 0.000 1.016 93 N CA 1.511 54.489 53.050 -0.120 0.000 0.872 93 N CB -0.406 37.988 38.487 -0.155 0.000 0.973 93 N HN 0.803 nan 8.380 nan 0.000 0.433 94 S N -0.398 115.274 115.700 -0.046 0.000 2.522 94 S HA 0.005 4.474 4.470 -0.002 0.000 0.227 94 S C 0.152 174.750 174.600 -0.004 0.000 0.986 94 S CA 0.135 58.326 58.200 -0.016 0.000 0.929 94 S CB -0.012 63.183 63.200 -0.008 0.000 0.769 94 S HN 0.010 nan 8.310 nan 0.000 0.529 95 D N 2.873 123.262 120.400 -0.018 0.000 2.470 95 D HA 0.297 4.935 4.640 -0.002 0.000 0.226 95 D C -0.368 175.920 176.300 -0.020 0.000 1.196 95 D CA 0.346 54.338 54.000 -0.014 0.000 0.979 95 D CB 0.281 41.069 40.800 -0.020 0.000 1.059 95 D HN 0.543 nan 8.370 nan 0.000 0.515 96 Q N 0.763 120.558 119.800 -0.009 0.000 2.333 96 Q HA 0.542 4.881 4.340 -0.002 0.000 0.267 96 Q C -0.095 175.849 176.000 -0.093 0.000 1.012 96 Q CA -0.703 55.076 55.803 -0.039 0.000 0.824 96 Q CB 2.307 31.059 28.738 0.023 0.000 1.290 96 Q HN 0.394 nan 8.270 nan 0.000 0.449 97 T N -1.940 112.516 114.554 -0.163 0.000 2.864 97 T HA 0.646 4.994 4.350 -0.002 0.000 0.299 97 T C -1.333 173.241 174.700 -0.210 0.000 1.166 97 T CA -0.768 61.260 62.100 -0.120 0.000 1.007 97 T CB 0.990 69.858 68.868 0.000 0.000 1.219 97 T HN 0.519 nan 8.240 nan 0.000 0.506 98 W N 0.908 122.246 121.300 0.063 0.000 2.570 98 W HA 0.434 5.093 4.660 -0.001 0.000 0.337 98 W C 1.899 178.419 176.519 0.002 0.000 1.067 98 W CA -0.434 56.934 57.345 0.039 0.000 1.229 98 W CB 2.090 31.578 29.460 0.048 0.000 1.355 98 W HN 1.033 nan 8.180 nan 0.000 0.555 99 T N -2.656 112.072 114.554 0.290 0.000 2.746 99 T HA -0.269 4.079 4.350 -0.002 0.000 0.267 99 T C 1.280 175.757 174.700 -0.370 0.000 1.039 99 T CA 1.782 63.934 62.100 0.086 0.000 1.142 99 T CB -0.378 68.606 68.868 0.192 0.000 0.866 99 T HN 0.538 nan 8.240 nan 0.000 0.444 100 D N 2.105 122.081 120.400 -0.707 0.000 2.411 100 D HA 0.055 4.693 4.640 -0.002 0.000 0.226 100 D C 1.730 177.907 176.300 -0.204 0.000 0.988 100 D CA 0.945 54.429 54.000 -0.859 0.000 0.938 100 D CB -1.252 39.330 40.800 -0.364 0.000 0.883 100 D HN 0.761 nan 8.370 nan 0.000 0.525 101 G N -0.088 108.700 108.800 -0.020 0.000 2.168 101 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.263 101 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.263 101 G C 0.466 175.450 174.900 0.141 0.000 0.977 101 G CA 0.819 45.967 45.100 0.080 0.000 0.659 101 G HN 0.871 nan 8.290 nan 0.000 0.533 102 S N -0.278 115.538 115.700 0.192 0.000 2.626 102 S HA 0.691 5.160 4.470 -0.002 0.000 0.257 102 S C 0.679 175.518 174.600 0.399 0.000 1.288 102 S CA 0.431 58.763 58.200 0.220 0.000 0.980 102 S CB 1.293 64.595 63.200 0.169 0.000 0.975 102 S HN 1.456 nan 8.310 nan 0.000 0.577 103 S N -0.203 115.709 115.700 0.354 0.000 2.585 103 S HA 0.469 4.938 4.470 -0.002 0.000 0.277 103 S C -0.346 174.615 174.600 0.602 0.000 1.241 103 S CA -1.015 57.412 58.200 0.378 0.000 1.041 103 S CB 1.002 64.334 63.200 0.220 0.000 0.987 103 S HN 0.629 nan 8.310 nan 0.000 0.512 104 V N 3.046 123.230 119.914 0.449 0.000 2.313 104 V HA 0.168 4.287 4.120 -0.002 0.000 0.252 104 V C 0.098 176.415 176.094 0.371 0.000 1.112 104 V CA -0.260 62.302 62.300 0.436 0.000 0.984 104 V CB -0.751 31.166 31.823 0.157 0.000 1.157 104 V HN 1.022 nan 8.190 nan 0.000 0.493 105 D N 1.870 122.549 120.400 0.464 0.000 2.469 105 D HA 0.083 4.722 4.640 -0.002 0.000 0.215 105 D C -0.165 176.378 176.300 0.406 0.000 1.154 105 D CA -0.198 54.017 54.000 0.357 0.000 0.832 105 D CB 0.162 41.149 40.800 0.311 0.000 1.008 105 D HN 0.482 nan 8.370 nan 0.000 0.506 106 Y N 0.798 121.282 120.300 0.306 0.000 2.386 106 Y HA 0.344 4.893 4.550 -0.001 0.000 0.334 106 Y C -1.619 174.385 175.900 0.173 0.000 1.002 106 Y CA -1.205 57.031 58.100 0.226 0.000 1.068 106 Y CB 1.815 40.425 38.460 0.251 0.000 1.203 106 Y HN -0.222 nan 8.280 nan 0.000 0.443 107 D N 4.303 124.376 120.400 -0.545 0.000 2.428 107 D HA 0.242 4.881 4.640 -0.002 0.000 0.221 107 D C 0.431 175.954 176.300 -1.295 0.000 1.123 107 D CA 0.032 53.660 54.000 -0.619 0.000 0.869 107 D CB 1.262 41.945 40.800 -0.195 0.000 1.032 107 D HN 0.913 nan 8.370 nan 0.000 0.506 108 G N 3.025 110.583 108.800 -2.069 0.000 3.233 108 G HA2 0.012 3.971 3.960 -0.002 0.000 0.234 108 G HA3 0.012 3.971 3.960 -0.002 0.000 0.234 108 G C 0.238 174.189 174.900 -1.583 0.000 1.137 108 G CA -0.586 43.228 45.100 -2.144 0.000 0.763 108 G HN 0.413 nan 8.290 nan 0.000 0.549 109 W N 0.630 121.424 121.300 -0.843 0.000 2.210 109 W HA 0.366 5.025 4.660 -0.001 0.000 0.330 109 W C 0.531 176.933 176.519 -0.194 0.000 1.334 109 W CA -0.945 56.250 57.345 -0.249 0.000 1.227 109 W CB 0.740 30.145 29.460 -0.091 0.000 1.178 109 W HN -0.235 nan 8.180 nan 0.000 0.560 110 V N 3.724 123.817 119.914 0.299 0.000 2.763 110 V HA -0.071 4.048 4.120 -0.002 0.000 0.306 110 V C 0.650 176.830 176.094 0.144 0.000 1.059 110 V CA -0.504 61.902 62.300 0.178 0.000 1.138 110 V CB 0.048 32.095 31.823 0.373 0.000 0.940 110 V HN 0.603 nan 8.190 nan 0.000 0.489 111 S N 3.322 119.031 115.700 0.015 0.000 2.537 111 S HA 0.466 4.935 4.470 -0.002 0.000 0.286 111 S C 1.201 175.842 174.600 0.068 0.000 1.299 111 S CA 0.038 58.244 58.200 0.010 0.000 1.067 111 S CB 0.826 63.999 63.200 -0.045 0.000 0.864 111 S HN 1.907 nan 8.310 nan 0.000 0.494 112 G N 1.607 110.428 108.800 0.035 0.000 2.284 112 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.216 112 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.216 112 G C -0.252 174.639 174.900 -0.015 0.000 1.009 112 G CA -0.253 44.871 45.100 0.041 0.000 0.625 112 G HN 0.698 nan 8.290 nan 0.000 0.501 113 E N 2.046 122.240 120.200 -0.010 0.000 2.231 113 E HA 0.524 4.873 4.350 -0.002 0.000 0.277 113 E C -2.507 173.752 176.600 -0.569 0.000 0.999 113 E CA -1.807 54.495 56.400 -0.163 0.000 0.827 113 E CB 1.976 31.748 29.700 0.120 0.000 1.101 113 E HN 0.275 nan 8.360 nan 0.000 0.393 114 P HA 0.204 nan 4.420 nan 0.000 0.281 114 P C 0.031 177.115 177.300 -0.360 0.000 1.249 114 P CA -0.339 62.341 63.100 -0.700 0.000 0.810 114 P CB 0.616 31.796 31.700 -0.866 0.000 1.008 115 N N 0.158 118.707 118.700 -0.252 0.000 2.110 115 N HA 0.042 4.781 4.740 -0.002 0.000 0.230 115 N C -0.516 174.911 175.510 -0.139 0.000 1.353 115 N CA -0.157 52.796 53.050 -0.161 0.000 0.807 115 N CB -0.930 37.494 38.487 -0.105 0.000 1.244 115 N HN 0.214 nan 8.380 nan 0.000 0.504 116 N N -0.026 118.563 118.700 -0.185 0.000 2.282 116 N HA 0.268 5.007 4.740 -0.002 0.000 0.240 116 N C 0.387 175.794 175.510 -0.171 0.000 1.182 116 N CA -0.294 52.647 53.050 -0.182 0.000 0.874 116 N CB 1.183 39.478 38.487 -0.320 0.000 1.126 116 N HN 0.277 nan 8.380 nan 0.000 0.516 117 G N 1.408 110.124 108.800 -0.141 0.000 2.667 117 G HA2 0.283 4.242 3.960 -0.002 0.000 0.250 117 G HA3 0.283 4.242 3.960 -0.002 0.000 0.250 117 G C -1.900 172.971 174.900 -0.048 0.000 1.212 117 G CA -0.539 44.496 45.100 -0.108 0.000 0.874 117 G HN 0.007 nan 8.290 nan 0.000 0.561 118 P HA 0.274 nan 4.420 nan 0.000 0.280 118 P C -0.579 176.693 177.300 -0.047 0.000 1.272 118 P CA -0.752 62.319 63.100 -0.048 0.000 0.819 118 P CB 0.616 32.297 31.700 -0.032 0.000 1.122 119 N N -1.610 117.050 118.700 -0.068 0.000 2.714 119 N HA -0.112 4.627 4.740 -0.002 0.000 0.253 119 N C 0.029 175.473 175.510 -0.110 0.000 1.024 119 N CA 1.013 54.015 53.050 -0.080 0.000 0.726 119 N CB -2.003 36.459 38.487 -0.042 0.000 0.908 119 N HN 0.652 nan 8.380 nan 0.000 0.542 120 S N -0.747 114.855 115.700 -0.163 0.000 2.758 120 S HA 0.793 5.262 4.470 -0.002 0.000 0.292 120 S C 0.190 174.648 174.600 -0.237 0.000 1.131 120 S CA -0.836 57.227 58.200 -0.229 0.000 0.997 120 S CB 2.590 65.627 63.200 -0.271 0.000 1.111 120 S HN 0.193 nan 8.310 nan 0.000 0.552 121 R N -0.297 120.087 120.500 -0.194 0.000 2.686 121 R HA 0.596 4.935 4.340 -0.002 0.000 0.283 121 R C 0.071 176.439 176.300 0.115 0.000 0.978 121 R CA -0.480 55.494 56.100 -0.211 0.000 0.897 121 R CB 1.430 31.461 30.300 -0.448 0.000 1.192 121 R HN 0.947 nan 8.270 nan 0.000 0.457 122 G N 0.155 109.051 108.800 0.160 0.000 2.444 122 G HA2 0.578 4.537 3.960 -0.002 0.000 0.268 122 G HA3 0.578 4.537 3.960 -0.002 0.000 0.268 122 G C -0.902 174.157 174.900 0.265 0.000 1.203 122 G CA -0.146 45.085 45.100 0.218 0.000 0.835 122 G HN 0.616 nan 8.290 nan 0.000 0.543 123 A N 1.390 124.332 122.820 0.204 0.000 2.549 123 A HA 0.642 4.960 4.320 -0.002 0.000 0.297 123 A C -0.470 177.179 177.584 0.108 0.000 1.061 123 A CA -0.696 51.433 52.037 0.152 0.000 0.690 123 A CB 1.143 20.206 19.000 0.105 0.000 1.287 123 A HN 0.674 nan 8.150 nan 0.000 0.402 124 I N 1.889 122.487 120.570 0.047 0.000 2.452 124 I HA 0.311 4.480 4.170 -0.002 0.000 0.287 124 I C 0.835 177.002 176.117 0.083 0.000 1.079 124 I CA 0.315 61.678 61.300 0.106 0.000 1.387 124 I CB 1.318 39.326 38.000 0.013 0.000 1.404 124 I HN 0.706 nan 8.210 nan 0.000 0.522 125 A N 5.887 128.828 122.820 0.200 0.000 2.444 125 A HA 0.618 4.936 4.320 -0.002 0.000 0.332 125 A C 0.811 178.478 177.584 0.139 0.000 1.430 125 A CA -0.402 51.767 52.037 0.219 0.000 0.975 125 A CB 0.657 19.970 19.000 0.520 0.000 1.147 125 A HN 0.878 nan 8.150 nan 0.000 0.524 126 A N 2.490 125.335 122.820 0.041 0.000 2.251 126 A HA 0.463 4.782 4.320 -0.002 0.000 0.209 126 A C 1.321 178.905 177.584 -0.001 0.000 1.187 126 A CA 0.643 52.673 52.037 -0.013 0.000 0.823 126 A CB -0.389 18.571 19.000 -0.067 0.000 0.846 126 A HN 1.130 nan 8.150 nan 0.000 0.486 127 G N -0.675 108.150 108.800 0.042 0.000 2.664 127 G HA2 0.231 4.190 3.960 -0.002 0.000 0.242 127 G HA3 0.231 4.190 3.960 -0.002 0.000 0.242 127 G C 0.087 174.994 174.900 0.012 0.000 1.225 127 G CA -0.062 45.059 45.100 0.036 0.000 0.849 127 G HN 0.200 nan 8.290 nan 0.000 0.581 128 D N -0.646 119.757 120.400 0.004 0.000 2.309 128 D HA -0.142 4.497 4.640 -0.002 0.000 0.212 128 D C 1.607 177.885 176.300 -0.036 0.000 0.968 128 D CA 0.948 54.939 54.000 -0.014 0.000 0.882 128 D CB -0.001 40.794 40.800 -0.007 0.000 0.918 128 D HN 0.534 nan 8.370 nan 0.000 0.503 129 Y N 1.000 121.182 120.300 -0.197 0.000 2.395 129 Y HA -0.133 4.415 4.550 -0.002 0.000 0.293 129 Y C 1.944 177.642 175.900 -0.336 0.000 1.123 129 Y CA 1.599 59.511 58.100 -0.313 0.000 1.227 129 Y CB 0.301 38.450 38.460 -0.518 0.000 1.012 129 Y HN -0.042 nan 8.280 nan 0.000 0.552 130 S N -1.870 113.681 115.700 -0.248 0.000 2.589 130 S HA 0.265 4.734 4.470 -0.002 0.000 0.235 130 S C 0.718 175.352 174.600 0.058 0.000 1.051 130 S CA -0.163 57.937 58.200 -0.167 0.000 0.978 130 S CB 0.361 63.568 63.200 0.013 0.000 0.929 130 S HN 0.339 nan 8.310 nan 0.000 0.523 131 R N 0.934 121.438 120.500 0.008 0.000 3.770 131 R HA -0.186 4.153 4.340 -0.002 0.000 0.305 131 R C 1.156 177.387 176.300 -0.114 0.000 1.184 131 R CA 0.837 56.932 56.100 -0.008 0.000 0.823 131 R CB -2.452 27.885 30.300 0.063 0.000 1.285 131 R HN 1.206 nan 8.270 nan 0.000 0.499 132 G N -1.251 107.511 108.800 -0.064 0.000 2.232 132 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.226 132 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.226 132 G C 0.376 175.232 174.900 -0.074 0.000 0.996 132 G CA 0.173 45.193 45.100 -0.133 0.000 0.626 132 G HN 0.249 nan 8.290 nan 0.000 0.509 133 F N 0.597 120.602 119.950 0.093 0.000 2.480 133 F HA 0.517 5.043 4.527 -0.002 0.000 0.319 133 F C 0.994 176.968 175.800 0.289 0.000 1.230 133 F CA -0.353 57.682 58.000 0.058 0.000 1.285 133 F CB 0.321 39.273 39.000 -0.079 0.000 1.208 133 F HN 0.059 nan 8.300 nan 0.000 0.579 134 W N 1.136 122.630 121.300 0.323 0.000 2.315 134 W HA 0.613 5.271 4.660 -0.003 0.000 0.316 134 W C -0.136 176.694 176.519 0.519 0.000 1.211 134 W CA -1.816 55.675 57.345 0.243 0.000 1.201 134 W CB -0.299 29.028 29.460 -0.221 0.000 1.184 134 W HN 0.434 nan 8.180 nan 0.000 0.544 135 A N 3.386 126.601 122.820 0.659 0.000 2.320 135 A HA 0.592 4.911 4.320 -0.002 0.000 0.334 135 A C -0.372 177.496 177.584 0.473 0.000 1.147 135 A CA -0.587 51.728 52.037 0.463 0.000 0.820 135 A CB 0.752 19.835 19.000 0.139 0.000 1.218 135 A HN 0.569 nan 8.150 nan 0.000 0.482 136 D N 0.364 120.917 120.400 0.255 0.000 2.163 136 D HA 0.517 5.156 4.640 -0.002 0.000 0.248 136 D C -0.086 176.176 176.300 -0.064 0.000 1.035 136 D CA -0.248 53.830 54.000 0.130 0.000 0.872 136 D CB 1.453 42.229 40.800 -0.041 0.000 1.183 136 D HN 0.866 nan 8.370 nan 0.000 0.445 137 V N -0.984 118.893 119.914 -0.061 0.000 3.167 137 V HA 0.543 4.662 4.120 -0.002 0.000 0.310 137 V C -0.990 174.893 176.094 -0.353 0.000 1.207 137 V CA -1.226 60.986 62.300 -0.148 0.000 1.059 137 V CB 0.937 32.850 31.823 0.151 0.000 1.079 137 V HN 0.510 nan 8.190 nan 0.000 0.446 138 Y N 1.466 121.790 120.300 0.040 0.000 2.442 138 Y HA 0.279 4.828 4.550 -0.002 0.000 0.330 138 Y C 2.107 178.032 175.900 0.042 0.000 1.129 138 Y CA 0.864 58.970 58.100 0.009 0.000 1.365 138 Y CB 1.531 39.981 38.460 -0.017 0.000 1.233 138 Y HN 0.871 nan 8.280 nan 0.000 0.529 139 S N 0.496 116.292 115.700 0.160 0.000 2.500 139 S HA -0.223 4.246 4.470 -0.002 0.000 0.239 139 S C 1.276 175.959 174.600 0.139 0.000 0.989 139 S CA 1.230 59.491 58.200 0.102 0.000 0.951 139 S CB -0.318 62.884 63.200 0.004 0.000 0.759 139 S HN 0.895 nan 8.310 nan 0.000 0.523 140 N N 1.211 119.988 118.700 0.129 0.000 2.280 140 N HA 0.004 4.743 4.740 -0.002 0.000 0.192 140 N C -0.604 174.908 175.510 0.002 0.000 1.109 140 N CA -0.223 52.862 53.050 0.059 0.000 0.855 140 N CB -0.430 38.074 38.487 0.028 0.000 0.974 140 N HN 0.368 nan 8.380 nan 0.000 0.482 141 N N 1.123 119.789 118.700 -0.056 0.000 2.458 141 N HA 0.033 4.772 4.740 -0.002 0.000 0.258 141 N C -1.006 174.258 175.510 -0.411 0.000 1.219 141 N CA 0.081 52.907 53.050 -0.373 0.000 0.902 141 N CB 0.316 38.300 38.487 -0.838 0.000 1.076 141 N HN 0.202 nan 8.380 nan 0.000 0.455 142 N N 2.138 120.652 118.700 -0.310 0.000 2.439 142 N HA 0.374 5.113 4.740 -0.002 0.000 0.249 142 N C -1.259 174.353 175.510 0.169 0.000 1.003 142 N CA -0.085 52.961 53.050 -0.006 0.000 0.942 142 N CB 0.558 39.124 38.487 0.132 0.000 1.115 142 N HN 0.373 nan 8.380 nan 0.000 0.505 143 F N 0.073 120.117 119.950 0.156 0.000 2.620 143 F HA 0.467 4.993 4.527 -0.002 0.000 0.320 143 F C 0.770 176.520 175.800 -0.083 0.000 1.069 143 F CA -1.346 56.595 58.000 -0.098 0.000 0.953 143 F CB 1.964 40.717 39.000 -0.411 0.000 1.322 143 F HN -0.038 nan 8.300 nan 0.000 0.479 144 K N 0.673 121.011 120.400 -0.102 0.000 2.149 144 K HA 0.299 4.618 4.320 -0.002 0.000 0.245 144 K C -1.555 175.159 176.600 0.191 0.000 1.024 144 K CA -0.175 56.067 56.287 -0.075 0.000 0.899 144 K CB 0.720 33.035 32.500 -0.308 0.000 1.038 144 K HN 0.529 nan 8.250 nan 0.000 0.496 145 Y N -2.497 117.840 120.300 0.062 0.000 2.609 145 Y HA 0.562 5.111 4.550 -0.002 0.000 0.336 145 Y C -1.205 174.777 175.900 0.138 0.000 1.129 145 Y CA -1.364 56.830 58.100 0.156 0.000 1.040 145 Y CB 0.721 39.323 38.460 0.237 0.000 1.310 145 Y HN 0.290 nan 8.280 nan 0.000 0.460 146 I N 2.448 123.167 120.570 0.248 0.000 2.389 146 I HA 0.477 4.645 4.170 -0.002 0.000 0.288 146 I C -0.770 175.567 176.117 0.366 0.000 0.999 146 I CA -0.560 60.849 61.300 0.180 0.000 1.129 146 I CB 1.304 39.353 38.000 0.082 0.000 1.288 146 I HN 0.689 nan 8.210 nan 0.000 0.444 147 c N 4.955 123.819 118.600 0.440 0.000 2.405 147 c HA 0.457 5.026 4.570 -0.002 0.000 0.365 147 c C 0.216 174.625 174.090 0.532 0.000 1.233 147 c CA -0.524 56.118 56.329 0.522 0.000 2.230 147 c CB 0.818 43.745 42.510 0.696 0.000 2.443 147 c HN 0.751 nan 8.230 nan 0.000 0.556 148 Q N 2.539 122.572 119.800 0.387 0.000 2.306 148 Q HA 0.725 5.064 4.340 -0.002 0.000 0.265 148 Q C -1.350 174.689 176.000 0.065 0.000 1.022 148 Q CA -0.609 55.281 55.803 0.145 0.000 0.853 148 Q CB 1.007 29.709 28.738 -0.059 0.000 1.327 148 Q HN 0.680 nan 8.270 nan 0.000 0.449 149 L N 2.451 123.557 121.223 -0.195 0.000 2.436 149 L HA 0.341 4.680 4.340 -0.002 0.000 0.265 149 L C -1.956 174.814 176.870 -0.165 0.000 1.168 149 L CA -2.243 52.419 54.840 -0.297 0.000 0.815 149 L CB 0.373 42.102 42.059 -0.550 0.000 1.109 149 L HN 0.581 nan 8.230 nan 0.000 0.462 150 P HA -0.096 nan 4.420 nan 0.000 0.256 150 P C -0.499 176.742 177.300 -0.099 0.000 1.173 150 P CA -0.200 62.861 63.100 -0.064 0.000 0.768 150 P CB 0.069 31.729 31.700 -0.067 0.000 0.758 151 C N 5.829 125.090 119.300 -0.066 0.000 2.576 151 C HA 0.497 4.955 4.460 -0.002 0.000 0.401 151 C C 0.205 175.154 174.990 -0.068 0.000 1.314 151 C CA 0.174 59.148 59.018 -0.072 0.000 1.855 151 C CB -1.653 26.066 27.740 -0.035 0.000 2.537 151 C HN 0.551 nan 8.230 nan 0.000 0.578 152 V N 5.961 125.822 119.914 -0.089 0.000 3.120 152 V HA 0.719 4.838 4.120 -0.002 0.000 0.303 152 V C -0.874 175.144 176.094 -0.127 0.000 1.238 152 V CA -0.554 61.658 62.300 -0.146 0.000 1.008 152 V CB 1.634 33.330 31.823 -0.212 0.000 1.064 152 V HN 1.034 nan 8.190 nan 0.000 0.434 153 H N 0.985 119.942 119.070 -0.188 0.000 2.980 153 H HA 0.633 5.188 4.556 -0.002 0.000 0.367 153 H C -1.965 173.247 175.328 -0.195 0.000 1.206 153 H CA -0.766 55.157 56.048 -0.210 0.000 1.126 153 H CB 1.600 31.303 29.762 -0.098 0.000 1.838 153 H HN 0.635 nan 8.280 nan 0.000 0.552 154 Y N 1.180 121.528 120.300 0.081 0.000 2.336 154 Y HA 0.255 4.803 4.550 -0.002 0.000 0.331 154 Y C 0.978 176.943 175.900 0.109 0.000 1.211 154 Y CA 0.137 58.256 58.100 0.032 0.000 1.346 154 Y CB 1.101 39.577 38.460 0.026 0.000 1.271 154 Y HN 0.618 nan 8.280 nan 0.000 0.538 155 T N 2.169 116.855 114.554 0.220 0.000 2.797 155 T HA 0.760 5.109 4.350 -0.002 0.000 0.279 155 T C -0.836 173.926 174.700 0.103 0.000 0.991 155 T CA -0.917 61.277 62.100 0.157 0.000 0.979 155 T CB 0.686 69.607 68.868 0.089 0.000 0.943 155 T HN 0.428 nan 8.240 nan 0.000 0.444 156 L N 2.972 124.241 121.223 0.078 0.000 2.343 156 L HA 0.815 5.153 4.340 -0.002 0.000 0.278 156 L C -0.231 176.655 176.870 0.027 0.000 0.996 156 L CA -0.742 54.121 54.840 0.038 0.000 0.831 156 L CB 1.216 43.289 42.059 0.023 0.000 1.232 156 L HN 0.971 nan 8.230 nan 0.000 0.413 157 E N 0.000 120.211 120.200 0.018 0.000 2.725 157 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 157 E CA 0.000 56.409 56.400 0.014 0.000 0.976 157 E CB 0.000 29.712 29.700 0.021 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440