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 3d5o_1_F DATA FIRST_RESID 1 DATA SEQUENCE APPKAVLKLE PPWINVLQED SVTLTcQGAR SPESDSIQWF HNGNLIPTHT DATA SEQUENCE QPSYRFKANN NDSGEYTcQT GQTSLSDPVH LTVLSEWLVL QTPHLEFQEG DATA SEQUENCE ETIMLRcHSW KDKPLVKVTF FQNGKSQKFS RLDPTFSIPQ ANHSHSGDYH DATA SEQUENCE cTGNIGYTLF SSKPVTITVQ V 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 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 P HA 0.373 nan 4.420 nan 0.000 0.266 2 P C -2.522 174.770 177.300 -0.013 0.000 1.193 2 P CA -0.321 62.771 63.100 -0.012 0.000 0.770 2 P CB -0.091 31.601 31.700 -0.014 0.000 0.836 3 P HA 0.219 nan 4.420 nan 0.000 0.276 3 P C -0.337 176.955 177.300 -0.014 0.000 1.244 3 P CA -0.423 62.670 63.100 -0.012 0.000 0.801 3 P CB 1.098 32.792 31.700 -0.011 0.000 1.006 4 K N 0.549 120.942 120.400 -0.012 0.000 2.355 4 K HA 0.379 4.699 4.320 -0.001 0.000 0.270 4 K C 0.483 177.075 176.600 -0.014 0.000 1.003 4 K CA -0.319 55.961 56.287 -0.012 0.000 0.957 4 K CB 0.354 32.849 32.500 -0.007 0.000 0.939 4 K HN 0.530 nan 8.250 nan 0.000 0.482 5 A N 2.227 125.035 122.820 -0.020 0.000 2.371 5 A HA 0.278 4.597 4.320 -0.001 0.000 0.257 5 A C -0.297 177.277 177.584 -0.016 0.000 1.089 5 A CA -0.597 51.422 52.037 -0.030 0.000 0.794 5 A CB 0.537 19.503 19.000 -0.056 0.000 1.029 5 A HN 0.440 nan 8.150 nan 0.000 0.488 6 V N 2.635 122.541 119.914 -0.013 0.000 2.439 6 V HA 0.338 4.457 4.120 -0.001 0.000 0.282 6 V C -0.388 175.718 176.094 0.019 0.000 1.039 6 V CA -0.422 61.881 62.300 0.005 0.000 0.913 6 V CB 1.128 32.953 31.823 0.004 0.000 0.983 6 V HN 0.722 nan 8.190 nan 0.000 0.460 7 L N 5.742 126.993 121.223 0.046 0.000 2.301 7 L HA 0.511 4.851 4.340 -0.001 0.000 0.278 7 L C -0.150 176.766 176.870 0.078 0.000 1.022 7 L CA -0.246 54.652 54.840 0.096 0.000 0.854 7 L CB 0.840 42.987 42.059 0.148 0.000 1.226 7 L HN 0.649 nan 8.230 nan 0.000 0.429 8 K N 4.426 124.864 120.400 0.063 0.000 2.205 8 K HA 0.461 4.780 4.320 -0.001 0.000 0.279 8 K C -1.163 175.426 176.600 -0.019 0.000 1.027 8 K CA -0.531 55.762 56.287 0.009 0.000 0.932 8 K CB 0.937 33.432 32.500 -0.008 0.000 1.032 8 K HN 0.677 nan 8.250 nan 0.000 0.466 9 L N 3.193 124.371 121.223 -0.075 0.000 2.325 9 L HA 0.417 4.756 4.340 -0.001 0.000 0.278 9 L C -1.020 175.733 176.870 -0.195 0.000 1.023 9 L CA -0.473 54.288 54.840 -0.133 0.000 0.811 9 L CB 1.635 43.617 42.059 -0.128 0.000 1.249 9 L HN 0.808 nan 8.230 nan 0.000 0.431 10 E N 5.025 125.089 120.200 -0.227 0.000 2.313 10 E HA 0.416 4.765 4.350 -0.001 0.000 0.280 10 E C -2.591 173.859 176.600 -0.249 0.000 0.898 10 E CA -1.545 54.710 56.400 -0.241 0.000 0.803 10 E CB 2.207 31.792 29.700 -0.192 0.000 1.286 10 E HN 0.250 nan 8.360 nan 0.000 0.401 11 P HA 0.077 nan 4.420 nan 0.000 0.271 11 P C -2.117 174.883 177.300 -0.499 0.000 1.233 11 P CA -1.007 61.887 63.100 -0.344 0.000 0.789 11 P CB 0.321 31.892 31.700 -0.215 0.000 0.951 12 P HA -0.092 nan 4.420 nan 0.000 0.239 12 P C -0.567 176.372 177.300 -0.602 0.000 1.184 12 P CA 0.548 63.253 63.100 -0.658 0.000 0.760 12 P CB -0.106 31.203 31.700 -0.651 0.000 0.884 13 W N -0.114 121.127 121.300 -0.097 0.000 2.190 13 W HA 0.236 4.895 4.660 -0.002 0.000 0.330 13 W C 1.676 178.168 176.519 -0.044 0.000 1.299 13 W CA -0.817 56.487 57.345 -0.068 0.000 1.215 13 W CB 0.097 29.524 29.460 -0.056 0.000 1.147 13 W HN -0.196 nan 8.180 nan 0.000 0.563 14 I N 2.066 122.765 120.570 0.215 0.000 2.876 14 I HA -0.143 4.026 4.170 -0.001 0.000 0.264 14 I C 0.373 176.597 176.117 0.178 0.000 1.204 14 I CA 0.441 61.836 61.300 0.158 0.000 1.485 14 I CB -0.335 37.749 38.000 0.140 0.000 1.103 14 I HN 0.436 nan 8.210 nan 0.000 0.446 15 N N 1.666 120.484 118.700 0.198 0.000 2.372 15 N HA 0.458 5.197 4.740 -0.001 0.000 0.291 15 N C -0.669 174.930 175.510 0.148 0.000 1.024 15 N CA -0.451 52.694 53.050 0.158 0.000 0.873 15 N CB 2.266 40.833 38.487 0.135 0.000 1.206 15 N HN -0.071 nan 8.380 nan 0.000 0.486 16 V N -1.475 118.518 119.914 0.131 0.000 3.130 16 V HA 0.692 4.811 4.120 -0.001 0.000 0.310 16 V C -0.800 175.366 176.094 0.120 0.000 1.158 16 V CA -1.098 61.275 62.300 0.122 0.000 1.029 16 V CB 1.488 33.370 31.823 0.099 0.000 1.057 16 V HN 0.497 nan 8.190 nan 0.000 0.436 17 L N 1.299 122.601 121.223 0.133 0.000 2.352 17 L HA 0.544 4.883 4.340 -0.001 0.000 0.269 17 L C 0.211 177.147 176.870 0.110 0.000 1.034 17 L CA -0.885 54.036 54.840 0.135 0.000 0.806 17 L CB 1.255 43.409 42.059 0.158 0.000 1.244 17 L HN 0.644 nan 8.230 nan 0.000 0.447 18 Q N 1.647 121.545 119.800 0.163 0.000 2.304 18 Q HA -0.097 4.242 4.340 -0.001 0.000 0.315 18 Q C 0.241 176.202 176.000 -0.066 0.000 1.075 18 Q CA 0.728 56.605 55.803 0.124 0.000 0.988 18 Q CB 0.117 29.046 28.738 0.318 0.000 1.146 18 Q HN 0.673 nan 8.270 nan 0.000 0.383 19 E N -0.415 119.740 120.200 -0.074 0.000 3.801 19 E HA -0.193 4.157 4.350 -0.001 0.000 0.319 19 E C -0.804 175.707 176.600 -0.150 0.000 0.784 19 E CA 0.699 57.006 56.400 -0.155 0.000 1.183 19 E CB -0.519 28.992 29.700 -0.315 0.000 1.601 19 E HN 0.581 nan 8.360 nan 0.000 0.441 20 D N 0.990 121.339 120.400 -0.085 0.000 2.389 20 D HA 0.140 4.780 4.640 -0.001 0.000 0.247 20 D C -0.088 176.140 176.300 -0.120 0.000 1.128 20 D CA 0.193 54.152 54.000 -0.067 0.000 0.884 20 D CB 0.936 41.738 40.800 0.004 0.000 1.194 20 D HN -0.070 nan 8.370 nan 0.000 0.441 21 S N 0.841 116.448 115.700 -0.154 0.000 2.510 21 S HA 0.311 4.780 4.470 -0.001 0.000 0.279 21 S C 0.012 174.420 174.600 -0.321 0.000 1.284 21 S CA -0.708 57.353 58.200 -0.232 0.000 1.059 21 S CB 0.750 63.832 63.200 -0.197 0.000 0.901 21 S HN 0.157 nan 8.310 nan 0.000 0.491 22 V N 3.831 123.407 119.914 -0.563 0.000 2.531 22 V HA 0.453 4.572 4.120 -0.001 0.000 0.301 22 V C -0.056 175.459 176.094 -0.965 0.000 1.034 22 V CA -0.671 61.192 62.300 -0.729 0.000 0.865 22 V CB 1.979 33.282 31.823 -0.866 0.000 0.995 22 V HN 0.862 nan 8.190 nan 0.000 0.424 23 T N 6.431 120.609 114.554 -0.627 0.000 2.786 23 T HA 0.637 4.986 4.350 -0.001 0.000 0.283 23 T C -0.409 174.036 174.700 -0.424 0.000 0.992 23 T CA -0.320 61.456 62.100 -0.540 0.000 0.954 23 T CB 0.909 69.580 68.868 -0.328 0.000 0.934 23 T HN 0.357 nan 8.240 nan 0.000 0.440 24 L N 3.213 124.168 121.223 -0.446 0.000 2.295 24 L HA 0.691 5.030 4.340 -0.001 0.000 0.285 24 L C 0.556 177.428 176.870 0.004 0.000 1.035 24 L CA -0.746 53.950 54.840 -0.240 0.000 0.806 24 L CB 1.603 43.430 42.059 -0.387 0.000 1.214 24 L HN 0.616 nan 8.230 nan 0.000 0.426 25 T N 1.580 116.256 114.554 0.203 0.000 2.881 25 T HA 0.254 4.604 4.350 -0.001 0.000 0.291 25 T C -0.814 174.077 174.700 0.319 0.000 0.990 25 T CA -0.489 61.785 62.100 0.290 0.000 0.976 25 T CB 1.156 70.085 68.868 0.102 0.000 0.970 25 T HN 0.643 nan 8.240 nan 0.000 0.438 26 c N 5.966 124.754 118.600 0.314 0.000 2.373 26 c HA 0.485 5.055 4.570 -0.001 0.000 0.354 26 c C 0.342 174.424 174.090 -0.013 0.000 1.249 26 c CA -0.300 56.021 56.329 -0.013 0.000 1.784 26 c CB -0.714 41.534 42.510 -0.437 0.000 2.408 26 c HN 0.912 nan 8.230 nan 0.000 0.542 27 Q N 3.809 123.601 119.800 -0.014 0.000 2.290 27 Q HA 0.518 4.857 4.340 -0.001 0.000 0.259 27 Q C 0.457 176.439 176.000 -0.031 0.000 0.941 27 Q CA -0.156 55.639 55.803 -0.013 0.000 0.912 27 Q CB 1.982 30.719 28.738 -0.001 0.000 1.244 27 Q HN 0.962 nan 8.270 nan 0.000 0.441 28 G N 0.507 109.289 108.800 -0.030 0.000 3.039 28 G HA2 0.571 4.531 3.960 -0.001 0.000 0.159 28 G HA3 0.571 4.531 3.960 -0.001 0.000 0.159 28 G C -0.634 174.254 174.900 -0.020 0.000 1.284 28 G CA -0.256 44.825 45.100 -0.032 0.000 0.996 28 G HN 0.568 nan 8.290 nan 0.000 0.592 29 A N -0.578 122.231 122.820 -0.019 0.000 2.676 29 A HA 0.395 4.714 4.320 -0.001 0.000 0.297 29 A C 1.405 178.982 177.584 -0.011 0.000 1.132 29 A CA -0.038 51.991 52.037 -0.013 0.000 0.972 29 A CB -0.082 18.910 19.000 -0.013 0.000 1.197 29 A HN 0.498 nan 8.150 nan 0.000 0.524 30 R N -2.137 118.356 120.500 -0.012 0.000 2.561 30 R HA 0.424 4.764 4.340 -0.001 0.000 0.213 30 R C 0.445 176.741 176.300 -0.006 0.000 0.885 30 R CA 0.929 57.023 56.100 -0.009 0.000 1.002 30 R CB -0.402 29.891 30.300 -0.012 0.000 1.432 30 R HN 0.415 nan 8.270 nan 0.000 0.651 31 S N 0.367 116.064 115.700 -0.006 0.000 3.912 31 S HA -0.074 4.396 4.470 -0.001 0.000 0.636 31 S C -2.738 171.864 174.600 0.003 0.000 1.870 31 S CA 0.071 58.270 58.200 -0.001 0.000 2.119 31 S CB -1.420 61.780 63.200 -0.000 0.000 0.329 31 S HN 0.523 nan 8.310 nan 0.000 1.705 32 P HA 0.347 nan 4.420 nan 0.000 0.271 32 P C 0.095 177.402 177.300 0.011 0.000 1.216 32 P CA 0.109 63.218 63.100 0.014 0.000 0.776 32 P CB 0.858 32.569 31.700 0.018 0.000 0.881 33 E N 1.050 121.258 120.200 0.013 0.000 4.027 33 E HA 0.209 4.558 4.350 -0.001 0.000 0.301 33 E C 0.615 177.227 176.600 0.020 0.000 0.824 33 E CA 0.071 56.477 56.400 0.010 0.000 1.453 33 E CB 0.525 30.227 29.700 0.003 0.000 2.320 33 E HN 0.556 nan 8.360 nan 0.000 0.484 34 S N -1.000 114.714 115.700 0.023 0.000 2.391 34 S HA 0.229 4.698 4.470 -0.001 0.000 0.275 34 S C -0.206 174.419 174.600 0.042 0.000 1.032 34 S CA -0.313 57.908 58.200 0.034 0.000 1.421 34 S CB 0.966 64.181 63.200 0.025 0.000 1.176 34 S HN 0.211 nan 8.310 nan 0.000 0.615 35 D N 0.532 120.948 120.400 0.027 0.000 3.603 35 D HA 0.683 5.322 4.640 -0.001 0.000 0.280 35 D C -0.067 176.232 176.300 -0.001 0.000 1.435 35 D CA -0.026 53.986 54.000 0.020 0.000 1.005 35 D CB 0.339 41.145 40.800 0.010 0.000 1.321 35 D HN -0.078 nan 8.370 nan 0.000 0.639 36 S N -1.272 114.418 115.700 -0.017 0.000 2.857 36 S HA -0.159 4.310 4.470 -0.001 0.000 0.268 36 S C -0.248 174.311 174.600 -0.068 0.000 1.297 36 S CA 0.527 58.708 58.200 -0.033 0.000 1.280 36 S CB -1.096 62.089 63.200 -0.026 0.000 1.562 36 S HN 0.330 nan 8.310 nan 0.000 0.661 37 I N 1.260 121.775 120.570 -0.091 0.000 2.530 37 I HA 0.365 4.534 4.170 -0.001 0.000 0.297 37 I C 0.032 175.991 176.117 -0.263 0.000 1.011 37 I CA -0.510 60.664 61.300 -0.210 0.000 1.107 37 I CB 1.839 39.667 38.000 -0.287 0.000 1.285 37 I HN 0.081 nan 8.210 nan 0.000 0.436 38 Q N 4.734 124.319 119.800 -0.359 0.000 2.333 38 Q HA 0.349 4.688 4.340 -0.001 0.000 0.265 38 Q C -1.701 173.869 176.000 -0.717 0.000 0.989 38 Q CA -0.549 54.993 55.803 -0.435 0.000 0.842 38 Q CB 2.232 30.821 28.738 -0.248 0.000 1.262 38 Q HN 0.448 nan 8.270 nan 0.000 0.451 39 W N 2.498 123.441 121.300 -0.595 0.000 2.551 39 W HA 0.555 5.213 4.660 -0.002 0.000 0.330 39 W C -0.733 175.327 176.519 -0.766 0.000 1.063 39 W CA -0.389 56.678 57.345 -0.464 0.000 1.222 39 W CB 1.071 30.341 29.460 -0.317 0.000 1.349 39 W HN 0.484 nan 8.180 nan 0.000 0.536 40 F N 1.744 121.910 119.950 0.360 0.000 2.556 40 F HA 0.261 4.788 4.527 0.000 0.000 0.314 40 F C -0.187 175.758 175.800 0.241 0.000 1.106 40 F CA -1.079 57.054 58.000 0.223 0.000 0.911 40 F CB 1.732 40.801 39.000 0.115 0.000 1.190 40 F HN 0.249 nan 8.300 nan 0.000 0.448 41 H N 4.323 123.481 119.070 0.147 0.000 2.646 41 H HA 0.263 4.818 4.556 -0.001 0.000 0.328 41 H C -0.298 174.976 175.328 -0.089 0.000 0.998 41 H CA -0.498 55.454 56.048 -0.160 0.000 1.225 41 H CB 0.654 30.283 29.762 -0.222 0.000 1.457 41 H HN 0.789 nan 8.280 nan 0.000 0.505 42 N N 3.724 122.234 118.700 -0.317 0.000 2.735 42 N HA -0.178 4.561 4.740 -0.001 0.000 0.248 42 N C 1.008 176.455 175.510 -0.105 0.000 1.083 42 N CA 1.365 54.252 53.050 -0.272 0.000 0.703 42 N CB -1.376 36.836 38.487 -0.459 0.000 1.005 42 N HN 1.088 nan 8.380 nan 0.000 0.550 43 G N -1.439 107.351 108.800 -0.016 0.000 2.179 43 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.260 43 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.260 43 G C -0.016 174.915 174.900 0.052 0.000 0.977 43 G CA 0.464 45.550 45.100 -0.023 0.000 0.641 43 G HN 0.516 nan 8.290 nan 0.000 0.533 44 N N 0.035 118.818 118.700 0.138 0.000 2.417 44 N HA 0.469 5.209 4.740 -0.001 0.000 0.300 44 N C -0.127 175.599 175.510 0.359 0.000 1.102 44 N CA -0.705 52.459 53.050 0.189 0.000 0.886 44 N CB 1.672 40.210 38.487 0.084 0.000 1.203 44 N HN 0.160 nan 8.380 nan 0.000 0.496 45 L N 2.529 123.941 121.223 0.315 0.000 2.418 45 L HA 0.264 4.603 4.340 -0.001 0.000 0.274 45 L C -0.120 176.773 176.870 0.038 0.000 1.135 45 L CA -0.071 54.861 54.840 0.153 0.000 0.870 45 L CB 0.020 42.161 42.059 0.138 0.000 1.154 45 L HN 0.500 nan 8.230 nan 0.000 0.462 46 I N 8.964 129.509 120.570 -0.042 0.000 2.227 46 I HA 0.104 4.273 4.170 -0.001 0.000 0.297 46 I C -0.966 175.123 176.117 -0.046 0.000 1.173 46 I CA -1.356 59.942 61.300 -0.004 0.000 1.356 46 I CB 0.496 38.479 38.000 -0.029 0.000 1.485 46 I HN 0.521 nan 8.210 nan 0.000 0.604 47 P HA -0.269 nan 4.420 nan 0.000 0.216 47 P C 1.480 178.729 177.300 -0.085 0.000 1.154 47 P CA 1.762 64.831 63.100 -0.052 0.000 0.865 47 P CB 0.085 31.768 31.700 -0.029 0.000 0.789 48 T N -2.027 112.442 114.554 -0.141 0.000 3.118 48 T HA -0.047 4.303 4.350 -0.001 0.000 0.260 48 T C 0.660 175.096 174.700 -0.439 0.000 1.139 48 T CA 0.216 62.148 62.100 -0.281 0.000 1.085 48 T CB -0.659 67.995 68.868 -0.357 0.000 0.934 48 T HN 0.164 nan 8.240 nan 0.000 0.518 49 H N 1.126 120.141 119.070 -0.092 0.000 2.539 49 H HA 0.373 4.930 4.556 0.001 0.000 0.332 49 H C 0.580 175.952 175.328 0.073 0.000 1.031 49 H CA 0.039 56.034 56.048 -0.088 0.000 1.206 49 H CB 1.881 31.406 29.762 -0.395 0.000 1.446 49 H HN 0.309 nan 8.280 nan 0.000 0.496 50 T N -0.540 114.138 114.554 0.207 0.000 3.058 50 T HA 0.096 4.446 4.350 -0.001 0.000 0.278 50 T C 0.479 175.310 174.700 0.217 0.000 0.974 50 T CA -0.454 61.754 62.100 0.181 0.000 0.893 50 T CB 0.508 69.409 68.868 0.054 0.000 1.138 50 T HN 0.406 nan 8.240 nan 0.000 0.529 51 Q N 2.976 122.941 119.800 0.276 0.000 2.395 51 Q HA 0.217 4.556 4.340 -0.001 0.000 0.271 51 Q C -1.632 174.590 176.000 0.371 0.000 1.026 51 Q CA -1.748 54.201 55.803 0.245 0.000 0.900 51 Q CB 0.479 29.340 28.738 0.204 0.000 1.266 51 Q HN 0.118 nan 8.270 nan 0.000 0.430 52 P HA -0.132 nan 4.420 nan 0.000 0.228 52 P C -0.175 177.346 177.300 0.369 0.000 1.151 52 P CA 0.969 64.205 63.100 0.228 0.000 0.770 52 P CB 0.493 32.260 31.700 0.111 0.000 0.786 53 S N -0.896 115.004 115.700 0.333 0.000 2.571 53 S HA 0.438 4.908 4.470 -0.001 0.000 0.284 53 S C -1.937 172.734 174.600 0.118 0.000 1.128 53 S CA -0.600 57.738 58.200 0.231 0.000 0.970 53 S CB 0.810 64.065 63.200 0.090 0.000 1.039 53 S HN -0.049 nan 8.310 nan 0.000 0.485 54 Y N 5.127 125.232 120.300 -0.325 0.000 2.376 54 Y HA 0.594 5.142 4.550 -0.002 0.000 0.326 54 Y C -0.382 175.253 175.900 -0.441 0.000 0.970 54 Y CA -0.902 56.869 58.100 -0.549 0.000 1.248 54 Y CB 0.644 38.358 38.460 -1.243 0.000 1.117 54 Y HN 0.769 nan 8.280 nan 0.000 0.476 55 R N 6.064 126.302 120.500 -0.437 0.000 2.604 55 R HA 0.764 5.103 4.340 -0.001 0.000 0.287 55 R C -1.744 174.251 176.300 -0.508 0.000 0.970 55 R CA -0.408 55.347 56.100 -0.576 0.000 0.946 55 R CB 1.118 31.219 30.300 -0.332 0.000 1.127 55 R HN 0.603 nan 8.270 nan 0.000 0.473 56 F N -0.609 119.043 119.950 -0.498 0.000 2.799 56 F HA 0.413 4.939 4.527 -0.002 0.000 0.316 56 F C -1.797 173.829 175.800 -0.290 0.000 1.155 56 F CA -1.428 56.331 58.000 -0.402 0.000 0.916 56 F CB 0.826 39.503 39.000 -0.539 0.000 1.294 56 F HN 0.160 nan 8.300 nan 0.000 0.447 57 K N 1.980 122.419 120.400 0.066 0.000 2.201 57 K HA 0.706 5.025 4.320 -0.001 0.000 0.278 57 K C 0.009 176.695 176.600 0.143 0.000 1.027 57 K CA -0.275 56.019 56.287 0.011 0.000 0.909 57 K CB 1.830 34.307 32.500 -0.037 0.000 1.062 57 K HN 0.974 nan 8.250 nan 0.000 0.465 58 A N 3.621 126.506 122.820 0.109 0.000 2.466 58 A HA 0.184 4.503 4.320 -0.001 0.000 0.238 58 A C 0.406 178.034 177.584 0.074 0.000 1.074 58 A CA 0.002 52.124 52.037 0.141 0.000 0.774 58 A CB -0.014 19.051 19.000 0.110 0.000 1.015 58 A HN 1.046 nan 8.150 nan 0.000 0.498 59 N N -0.234 118.505 118.700 0.066 0.000 3.227 59 N HA 0.075 4.814 4.740 -0.001 0.000 0.241 59 N C -0.272 175.268 175.510 0.051 0.000 1.480 59 N CA -0.757 52.323 53.050 0.049 0.000 0.886 59 N CB 0.154 38.657 38.487 0.026 0.000 1.406 59 N HN 0.363 nan 8.380 nan 0.000 0.514 60 N N 1.370 120.099 118.700 0.048 0.000 2.027 60 N HA -0.240 4.500 4.740 -0.001 0.000 0.200 60 N C 0.760 176.306 175.510 0.060 0.000 1.042 60 N CA 2.239 55.320 53.050 0.052 0.000 0.871 60 N CB -1.027 37.485 38.487 0.041 0.000 1.063 60 N HN 0.708 nan 8.380 nan 0.000 0.438 61 N N 0.753 119.482 118.700 0.047 0.000 2.471 61 N HA -0.034 4.706 4.740 -0.001 0.000 0.205 61 N C -0.577 174.969 175.510 0.061 0.000 1.251 61 N CA 0.414 53.504 53.050 0.067 0.000 0.843 61 N CB 0.226 38.745 38.487 0.053 0.000 1.044 61 N HN 0.170 nan 8.380 nan 0.000 0.461 62 D N 0.327 120.743 120.400 0.027 0.000 2.423 62 D HA -0.024 4.615 4.640 -0.001 0.000 0.212 62 D C 0.525 176.893 176.300 0.114 0.000 1.060 62 D CA 0.238 54.198 54.000 -0.066 0.000 0.872 62 D CB 0.260 40.984 40.800 -0.126 0.000 1.012 62 D HN 0.314 nan 8.370 nan 0.000 0.503 63 S N -0.001 115.810 115.700 0.185 0.000 2.572 63 S HA 0.554 5.023 4.470 -0.001 0.000 0.279 63 S C 0.780 175.572 174.600 0.320 0.000 1.341 63 S CA 0.164 58.515 58.200 0.251 0.000 1.043 63 S CB 1.565 64.872 63.200 0.179 0.000 0.887 63 S HN 0.371 nan 8.310 nan 0.000 0.516 64 G N 0.974 109.958 108.800 0.307 0.000 2.320 64 G HA2 0.253 4.212 3.960 -0.001 0.000 0.274 64 G HA3 0.253 4.212 3.960 -0.001 0.000 0.274 64 G C -1.410 173.597 174.900 0.179 0.000 1.324 64 G CA -0.411 44.815 45.100 0.211 0.000 0.957 64 G HN 1.074 nan 8.290 nan 0.000 0.481 65 E N -0.862 119.350 120.200 0.019 0.000 2.214 65 E HA 0.698 5.048 4.350 -0.001 0.000 0.274 65 E C -1.620 174.927 176.600 -0.089 0.000 0.977 65 E CA -0.846 55.510 56.400 -0.073 0.000 0.827 65 E CB 1.618 31.220 29.700 -0.164 0.000 1.130 65 E HN 0.493 nan 8.360 nan 0.000 0.394 66 Y N 1.094 121.470 120.300 0.127 0.000 2.391 66 Y HA 0.367 4.916 4.550 -0.002 0.000 0.341 66 Y C -0.184 175.853 175.900 0.229 0.000 0.965 66 Y CA -0.530 57.725 58.100 0.258 0.000 1.067 66 Y CB 2.568 41.205 38.460 0.295 0.000 1.199 66 Y HN 0.689 nan 8.280 nan 0.000 0.450 67 T N -0.745 114.078 114.554 0.448 0.000 2.901 67 T HA 0.810 5.159 4.350 -0.001 0.000 0.293 67 T C -0.564 174.375 174.700 0.398 0.000 1.084 67 T CA -0.889 61.409 62.100 0.329 0.000 1.008 67 T CB 1.341 70.329 68.868 0.199 0.000 1.170 67 T HN 0.917 nan 8.240 nan 0.000 0.509 68 c N 0.328 119.030 118.600 0.169 0.000 3.171 68 c HA 0.923 5.493 4.570 -0.001 0.000 0.308 68 c C -1.218 172.837 174.090 -0.058 0.000 1.334 68 c CA -0.696 55.566 56.329 -0.113 0.000 1.473 68 c CB 0.878 42.921 42.510 -0.779 0.000 1.866 68 c HN 1.301 nan 8.230 nan 0.000 0.465 69 Q N 0.347 120.073 119.800 -0.124 0.000 2.416 69 Q HA 0.724 5.063 4.340 -0.001 0.000 0.281 69 Q C -1.117 174.803 176.000 -0.134 0.000 1.067 69 Q CA 0.012 55.784 55.803 -0.051 0.000 0.809 69 Q CB 2.656 31.455 28.738 0.101 0.000 1.418 69 Q HN 0.931 nan 8.270 nan 0.000 0.411 70 T N 1.011 115.509 114.554 -0.093 0.000 2.924 70 T HA 0.376 4.726 4.350 -0.001 0.000 0.291 70 T C 0.937 175.608 174.700 -0.049 0.000 1.045 70 T CA -0.041 62.005 62.100 -0.090 0.000 1.015 70 T CB 1.421 70.240 68.868 -0.082 0.000 1.103 70 T HN 0.823 nan 8.240 nan 0.000 0.496 71 G N 0.544 109.319 108.800 -0.043 0.000 2.581 71 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.223 71 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.223 71 G C 0.630 175.518 174.900 -0.020 0.000 1.094 71 G CA 0.997 46.082 45.100 -0.026 0.000 0.736 71 G HN 0.685 nan 8.290 nan 0.000 0.588 72 Q N 0.034 119.820 119.800 -0.024 0.000 2.366 72 Q HA 0.213 4.552 4.340 -0.001 0.000 0.356 72 Q C -0.997 174.990 176.000 -0.021 0.000 0.866 72 Q CA -0.136 55.656 55.803 -0.019 0.000 1.109 72 Q CB 1.320 30.049 28.738 -0.017 0.000 1.361 72 Q HN 0.335 nan 8.270 nan 0.000 0.404 73 T N -1.841 112.699 114.554 -0.024 0.000 2.883 73 T HA 0.388 4.738 4.350 -0.001 0.000 0.301 73 T C -0.409 174.278 174.700 -0.022 0.000 1.158 73 T CA -0.695 61.389 62.100 -0.025 0.000 1.007 73 T CB 1.993 70.841 68.868 -0.035 0.000 1.186 73 T HN 0.003 nan 8.240 nan 0.000 0.499 74 S N 0.872 116.560 115.700 -0.020 0.000 2.652 74 S HA 0.471 4.940 4.470 -0.001 0.000 0.270 74 S C 0.219 174.807 174.600 -0.021 0.000 1.243 74 S CA -0.899 57.289 58.200 -0.020 0.000 0.999 74 S CB 0.267 63.456 63.200 -0.019 0.000 0.973 74 S HN 0.708 nan 8.310 nan 0.000 0.544 75 L N 4.471 125.679 121.223 -0.025 0.000 2.601 75 L HA 0.120 4.459 4.340 -0.001 0.000 0.277 75 L C 0.824 177.687 176.870 -0.012 0.000 1.219 75 L CA 0.473 55.299 54.840 -0.024 0.000 0.915 75 L CB 0.002 42.020 42.059 -0.067 0.000 1.160 75 L HN 1.014 nan 8.230 nan 0.000 0.494 76 S N 4.922 120.624 115.700 0.003 0.000 2.617 76 S HA 0.154 4.624 4.470 -0.001 0.000 0.255 76 S C -0.053 174.561 174.600 0.022 0.000 1.318 76 S CA -0.686 57.521 58.200 0.012 0.000 0.978 76 S CB 0.745 63.957 63.200 0.020 0.000 0.961 76 S HN 0.651 nan 8.310 nan 0.000 0.582 77 D N 2.415 122.833 120.400 0.029 0.000 2.264 77 D HA 0.444 5.083 4.640 -0.001 0.000 0.249 77 D C -1.935 174.392 176.300 0.045 0.000 1.070 77 D CA -1.231 52.789 54.000 0.033 0.000 0.912 77 D CB 0.795 41.615 40.800 0.033 0.000 1.193 77 D HN 0.438 nan 8.370 nan 0.000 0.427 78 P HA 0.064 nan 4.420 nan 0.000 0.271 78 P C -0.637 176.638 177.300 -0.042 0.000 1.244 78 P CA -0.294 62.788 63.100 -0.030 0.000 0.793 78 P CB 0.802 32.418 31.700 -0.140 0.000 0.984 79 V N 1.457 121.325 119.914 -0.076 0.000 2.567 79 V HA 0.207 4.326 4.120 -0.001 0.000 0.298 79 V C -0.099 175.967 176.094 -0.045 0.000 1.047 79 V CA -0.586 61.720 62.300 0.009 0.000 0.880 79 V CB 1.154 33.047 31.823 0.116 0.000 1.009 79 V HN 0.579 nan 8.190 nan 0.000 0.429 80 H N 5.284 124.462 119.070 0.181 0.000 2.562 80 H HA 0.469 5.024 4.556 -0.001 0.000 0.314 80 H C -0.762 174.683 175.328 0.196 0.000 1.079 80 H CA -0.314 55.845 56.048 0.185 0.000 1.349 80 H CB 2.282 32.121 29.762 0.128 0.000 1.432 80 H HN 0.315 nan 8.280 nan 0.000 0.479 81 L N 3.715 125.141 121.223 0.338 0.000 2.362 81 L HA 0.316 4.656 4.340 -0.001 0.000 0.275 81 L C -0.525 176.499 176.870 0.256 0.000 0.998 81 L CA -0.428 54.585 54.840 0.288 0.000 0.820 81 L CB 1.850 44.116 42.059 0.345 0.000 1.270 81 L HN 0.561 nan 8.230 nan 0.000 0.415 82 T N 3.370 118.044 114.554 0.200 0.000 2.792 82 T HA 0.531 4.880 4.350 -0.001 0.000 0.280 82 T C -0.291 174.496 174.700 0.145 0.000 0.990 82 T CA -0.505 61.693 62.100 0.164 0.000 0.960 82 T CB 2.115 71.067 68.868 0.141 0.000 0.939 82 T HN 0.293 nan 8.240 nan 0.000 0.439 83 V N 4.931 124.924 119.914 0.131 0.000 2.313 83 V HA 0.397 4.517 4.120 -0.001 0.000 0.278 83 V C -0.111 176.039 176.094 0.093 0.000 1.017 83 V CA -0.763 61.606 62.300 0.115 0.000 0.823 83 V CB 0.548 32.440 31.823 0.114 0.000 1.010 83 V HN 0.745 nan 8.190 nan 0.000 0.443 84 L N 3.015 124.291 121.223 0.088 0.000 2.375 84 L HA 0.554 4.893 4.340 -0.001 0.000 0.268 84 L C 0.816 177.716 176.870 0.051 0.000 1.058 84 L CA -0.248 54.631 54.840 0.065 0.000 0.803 84 L CB 1.451 43.548 42.059 0.063 0.000 1.212 84 L HN 0.465 nan 8.230 nan 0.000 0.451 85 S N -0.024 115.683 115.700 0.012 0.000 2.484 85 S HA 0.275 4.744 4.470 -0.001 0.000 0.242 85 S C 0.354 174.880 174.600 -0.123 0.000 1.158 85 S CA -0.107 58.064 58.200 -0.048 0.000 1.162 85 S CB 0.027 63.193 63.200 -0.056 0.000 0.850 85 S HN 0.719 nan 8.310 nan 0.000 0.477 86 E N 0.006 120.158 120.200 -0.080 0.000 2.961 86 E HA 0.473 4.822 4.350 -0.001 0.000 0.254 86 E C 0.028 176.508 176.600 -0.201 0.000 1.192 86 E CA -0.590 55.762 56.400 -0.079 0.000 1.069 86 E CB 0.171 29.875 29.700 0.007 0.000 1.338 86 E HN 0.595 nan 8.360 nan 0.000 0.596 87 W N -1.501 119.622 121.300 -0.295 0.000 2.901 87 W HA 0.493 5.153 4.660 -0.000 0.000 0.281 87 W C -0.057 176.328 176.519 -0.222 0.000 1.167 87 W CA 0.175 57.281 57.345 -0.400 0.000 1.506 87 W CB 0.955 29.871 29.460 -0.906 0.000 0.985 87 W HN 0.455 nan 8.180 nan 0.000 0.590 88 L N 0.335 121.599 121.223 0.068 0.000 2.565 88 L HA 0.623 4.962 4.340 -0.001 0.000 0.261 88 L C -1.167 175.724 176.870 0.035 0.000 0.932 88 L CA -0.755 54.108 54.840 0.038 0.000 0.878 88 L CB 1.359 43.452 42.059 0.057 0.000 1.333 88 L HN -0.286 nan 8.230 nan 0.000 0.409 89 V N 3.709 123.638 119.914 0.024 0.000 3.147 89 V HA 0.497 4.616 4.120 -0.001 0.000 0.306 89 V C -0.388 175.712 176.094 0.011 0.000 1.209 89 V CA -0.894 61.428 62.300 0.038 0.000 1.023 89 V CB 2.005 33.863 31.823 0.058 0.000 1.059 89 V HN 0.702 nan 8.190 nan 0.000 0.435 90 L N 2.023 123.270 121.223 0.039 0.000 2.371 90 L HA 0.452 4.791 4.340 -0.001 0.000 0.272 90 L C -0.044 176.815 176.870 -0.018 0.000 1.124 90 L CA 0.031 54.887 54.840 0.027 0.000 0.816 90 L CB 1.033 43.164 42.059 0.121 0.000 1.129 90 L HN 0.700 nan 8.230 nan 0.000 0.448 91 Q N 2.319 122.029 119.800 -0.149 0.000 2.327 91 Q HA 0.378 4.717 4.340 -0.001 0.000 0.270 91 Q C -1.002 175.040 176.000 0.071 0.000 1.022 91 Q CA -0.637 55.054 55.803 -0.187 0.000 0.773 91 Q CB 2.187 30.486 28.738 -0.732 0.000 1.251 91 Q HN 0.609 nan 8.270 nan 0.000 0.457 92 T N -1.196 113.540 114.554 0.302 0.000 2.856 92 T HA 0.434 4.784 4.350 -0.001 0.000 0.283 92 T C -2.156 172.742 174.700 0.329 0.000 1.008 92 T CA -1.912 60.414 62.100 0.377 0.000 0.997 92 T CB 1.898 70.937 68.868 0.284 0.000 0.992 92 T HN 0.287 nan 8.240 nan 0.000 0.454 93 P HA 0.113 nan 4.420 nan 0.000 0.240 93 P C -0.228 176.687 177.300 -0.642 0.000 1.190 93 P CA 0.574 63.498 63.100 -0.294 0.000 0.781 93 P CB 0.293 31.719 31.700 -0.457 0.000 0.931 94 H N -1.910 117.163 119.070 0.005 0.000 2.960 94 H HA 0.347 4.902 4.556 -0.001 0.000 0.323 94 H C 0.544 175.798 175.328 -0.124 0.000 1.326 94 H CA -0.610 55.295 56.048 -0.237 0.000 1.124 94 H CB 1.337 30.640 29.762 -0.765 0.000 1.853 94 H HN -0.219 nan 8.280 nan 0.000 0.536 95 L N -0.286 120.935 121.223 -0.004 0.000 2.694 95 L HA 0.185 4.524 4.340 -0.001 0.000 0.228 95 L C 0.853 177.772 176.870 0.082 0.000 1.048 95 L CA 0.426 55.331 54.840 0.109 0.000 0.887 95 L CB 0.468 42.587 42.059 0.099 0.000 1.265 95 L HN 0.718 nan 8.230 nan 0.000 0.492 96 E N 0.983 121.135 120.200 -0.080 0.000 2.081 96 E HA 0.470 4.820 4.350 -0.001 0.000 0.281 96 E C -1.276 175.187 176.600 -0.229 0.000 0.986 96 E CA -0.352 56.015 56.400 -0.056 0.000 0.796 96 E CB 0.288 29.957 29.700 -0.050 0.000 1.085 96 E HN 0.101 nan 8.360 nan 0.000 0.398 97 F N 0.436 120.402 119.950 0.026 0.000 2.523 97 F HA 0.694 5.220 4.527 -0.001 0.000 0.329 97 F C 0.951 176.753 175.800 0.004 0.000 1.061 97 F CA -0.281 57.722 58.000 0.005 0.000 0.967 97 F CB 2.593 41.607 39.000 0.023 0.000 1.218 97 F HN 0.557 nan 8.300 nan 0.000 0.480 98 Q N 1.836 121.754 119.800 0.197 0.000 2.309 98 Q HA 0.313 4.652 4.340 -0.001 0.000 0.270 98 Q C -0.261 175.808 176.000 0.115 0.000 1.023 98 Q CA -1.046 54.825 55.803 0.113 0.000 0.758 98 Q CB 1.319 30.085 28.738 0.046 0.000 1.247 98 Q HN 0.725 nan 8.270 nan 0.000 0.455 99 E N 0.459 120.720 120.200 0.102 0.000 3.375 99 E HA -0.105 4.244 4.350 -0.001 0.000 0.315 99 E C 1.211 177.851 176.600 0.066 0.000 0.905 99 E CA 2.329 58.779 56.400 0.083 0.000 1.015 99 E CB -0.133 29.609 29.700 0.069 0.000 1.061 99 E HN 1.924 nan 8.360 nan 0.000 0.491 100 G N 3.278 112.112 108.800 0.056 0.000 2.205 100 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.261 100 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.261 100 G C -0.116 174.807 174.900 0.038 0.000 0.980 100 G CA 0.658 45.783 45.100 0.041 0.000 0.632 100 G HN 0.587 nan 8.290 nan 0.000 0.533 101 E N 0.928 121.162 120.200 0.057 0.000 2.216 101 E HA 0.465 4.815 4.350 -0.001 0.000 0.279 101 E C -0.254 176.363 176.600 0.028 0.000 0.997 101 E CA -0.361 56.085 56.400 0.076 0.000 0.817 101 E CB 0.920 30.717 29.700 0.161 0.000 1.096 101 E HN 0.125 nan 8.360 nan 0.000 0.393 102 T N 3.188 117.755 114.554 0.020 0.000 2.775 102 T HA 0.108 4.457 4.350 -0.001 0.000 0.281 102 T C 0.455 175.113 174.700 -0.069 0.000 0.908 102 T CA -0.138 61.937 62.100 -0.040 0.000 1.123 102 T CB -0.304 68.555 68.868 -0.016 0.000 0.879 102 T HN 0.374 nan 8.240 nan 0.000 0.547 103 I N 4.823 125.230 120.570 -0.272 0.000 2.329 103 I HA 0.406 4.575 4.170 -0.001 0.000 0.295 103 I C -0.236 175.710 176.117 -0.286 0.000 1.109 103 I CA -0.610 60.375 61.300 -0.524 0.000 1.297 103 I CB 0.270 37.645 38.000 -1.042 0.000 1.433 103 I HN 0.552 nan 8.210 nan 0.000 0.509 104 M N 7.528 127.082 119.600 -0.076 0.000 2.238 104 M HA 0.503 4.983 4.480 -0.001 0.000 0.350 104 M C -1.379 174.980 176.300 0.098 0.000 1.138 104 M CA -0.218 55.084 55.300 0.005 0.000 1.040 104 M CB 1.272 33.931 32.600 0.098 0.000 1.639 104 M HN 0.574 nan 8.290 nan 0.000 0.451 105 L N 3.236 124.455 121.223 -0.006 0.000 2.183 105 L HA 0.829 5.169 4.340 -0.001 0.000 0.253 105 L C -0.842 176.002 176.870 -0.042 0.000 1.048 105 L CA -0.733 54.108 54.840 0.002 0.000 0.890 105 L CB 1.846 43.897 42.059 -0.014 0.000 1.476 105 L HN 0.729 nan 8.230 nan 0.000 0.455 106 R N -1.027 119.418 120.500 -0.092 0.000 2.725 106 R HA 0.521 4.860 4.340 -0.001 0.000 0.254 106 R C -2.230 174.002 176.300 -0.113 0.000 1.076 106 R CA -0.530 55.521 56.100 -0.082 0.000 0.940 106 R CB 0.538 30.626 30.300 -0.354 0.000 1.260 106 R HN 0.549 nan 8.270 nan 0.000 0.466 107 c N 3.746 122.311 118.600 -0.058 0.000 2.255 107 c HA 0.498 5.067 4.570 -0.001 0.000 0.326 107 c C -0.369 173.692 174.090 -0.049 0.000 1.258 107 c CA -0.209 56.053 56.329 -0.113 0.000 1.676 107 c CB -0.199 42.157 42.510 -0.256 0.000 2.314 107 c HN 0.689 nan 8.230 nan 0.000 0.509 108 H N 2.444 121.425 119.070 -0.149 0.000 2.495 108 H HA 0.501 5.056 4.556 -0.002 0.000 0.348 108 H C -0.290 175.020 175.328 -0.030 0.000 1.113 108 H CA -0.108 55.874 56.048 -0.110 0.000 1.195 108 H CB 1.910 31.568 29.762 -0.175 0.000 1.521 108 H HN 0.718 nan 8.280 nan 0.000 0.509 109 S N 4.816 120.242 115.700 -0.456 0.000 2.646 109 S HA 0.111 4.580 4.470 -0.001 0.000 0.276 109 S C 0.121 174.443 174.600 -0.463 0.000 1.222 109 S CA -1.057 56.971 58.200 -0.286 0.000 1.014 109 S CB 1.249 64.416 63.200 -0.055 0.000 0.991 109 S HN 0.688 nan 8.310 nan 0.000 0.533 110 W N 2.447 123.530 121.300 -0.361 0.000 2.170 110 W HA 0.142 4.802 4.660 -0.001 0.000 0.342 110 W C 0.004 176.367 176.519 -0.261 0.000 1.294 110 W CA -0.155 56.980 57.345 -0.349 0.000 1.246 110 W CB -0.085 29.102 29.460 -0.453 0.000 1.156 110 W HN 0.882 nan 8.180 nan 0.000 0.572 111 K N 3.582 123.510 120.400 -0.786 0.000 2.960 111 K HA -0.296 4.023 4.320 -0.001 0.000 0.259 111 K C 0.448 176.897 176.600 -0.252 0.000 1.025 111 K CA 1.755 57.656 56.287 -0.643 0.000 0.756 111 K CB -1.480 30.545 32.500 -0.791 0.000 1.221 111 K HN 0.783 nan 8.250 nan 0.000 0.483 112 D N 0.087 120.375 120.400 -0.185 0.000 2.792 112 D HA -0.188 4.451 4.640 -0.001 0.000 0.231 112 D C -0.142 176.146 176.300 -0.021 0.000 1.160 112 D CA 1.358 55.332 54.000 -0.043 0.000 0.697 112 D CB -0.283 40.571 40.800 0.089 0.000 1.070 112 D HN 0.481 nan 8.370 nan 0.000 0.426 113 K N 0.219 120.613 120.400 -0.010 0.000 2.336 113 K HA 0.177 4.497 4.320 -0.001 0.000 0.262 113 K C -2.301 174.337 176.600 0.063 0.000 0.992 113 K CA -1.017 55.308 56.287 0.062 0.000 0.927 113 K CB 0.221 32.817 32.500 0.160 0.000 0.956 113 K HN 0.007 nan 8.250 nan 0.000 0.495 114 P HA -0.064 nan 4.420 nan 0.000 0.257 114 P C -1.063 176.273 177.300 0.060 0.000 1.189 114 P CA 0.337 63.471 63.100 0.057 0.000 0.780 114 P CB 0.043 31.777 31.700 0.057 0.000 0.772 115 L N 2.131 123.376 121.223 0.036 0.000 2.346 115 L HA 0.895 5.235 4.340 -0.001 0.000 0.276 115 L C -0.852 176.016 176.870 -0.004 0.000 1.006 115 L CA -0.993 53.859 54.840 0.021 0.000 0.817 115 L CB 2.165 44.225 42.059 0.002 0.000 1.272 115 L HN 0.031 nan 8.230 nan 0.000 0.421 116 V N 1.830 121.735 119.914 -0.015 0.000 3.049 116 V HA 0.663 4.782 4.120 -0.001 0.000 0.309 116 V C -0.085 175.980 176.094 -0.049 0.000 1.148 116 V CA 0.040 62.323 62.300 -0.029 0.000 0.990 116 V CB 1.920 33.742 31.823 -0.001 0.000 1.039 116 V HN 1.122 nan 8.190 nan 0.000 0.430 117 K N 1.565 121.914 120.400 -0.085 0.000 5.349 117 K HA -0.036 4.283 4.320 -0.001 0.000 0.360 117 K C -0.871 175.637 176.600 -0.153 0.000 0.960 117 K CA 1.138 57.359 56.287 -0.110 0.000 1.134 117 K CB -1.891 30.674 32.500 0.109 0.000 1.782 117 K HN 1.590 nan 8.250 nan 0.000 0.408 118 V N 3.011 122.708 119.914 -0.361 0.000 2.581 118 V HA 0.907 5.026 4.120 -0.001 0.000 0.303 118 V C 0.514 176.376 176.094 -0.388 0.000 1.041 118 V CA 0.528 62.620 62.300 -0.347 0.000 0.907 118 V CB 2.147 33.733 31.823 -0.396 0.000 0.994 118 V HN 1.473 nan 8.190 nan 0.000 0.442 119 T N 3.610 117.992 114.554 -0.286 0.000 2.885 119 T HA 0.711 5.061 4.350 -0.001 0.000 0.285 119 T C -0.896 173.543 174.700 -0.434 0.000 1.019 119 T CA -0.386 61.654 62.100 -0.100 0.000 1.010 119 T CB 1.367 70.326 68.868 0.152 0.000 1.022 119 T HN 0.392 nan 8.240 nan 0.000 0.466 120 F N 1.510 121.475 119.950 0.026 0.000 2.427 120 F HA 0.541 5.068 4.527 -0.001 0.000 0.346 120 F C -0.147 175.785 175.800 0.220 0.000 1.120 120 F CA -1.406 56.614 58.000 0.033 0.000 1.033 120 F CB 1.135 40.194 39.000 0.097 0.000 1.126 120 F HN 0.531 nan 8.300 nan 0.000 0.462 121 F N 2.054 122.002 119.950 -0.004 0.000 2.421 121 F HA 0.344 4.870 4.527 -0.001 0.000 0.337 121 F C 0.299 175.920 175.800 -0.298 0.000 1.105 121 F CA -0.901 56.991 58.000 -0.181 0.000 1.049 121 F CB 1.692 40.417 39.000 -0.458 0.000 1.139 121 F HN 0.370 nan 8.300 nan 0.000 0.479 122 Q N 4.285 123.975 119.800 -0.184 0.000 2.721 122 Q HA 0.133 4.472 4.340 -0.001 0.000 0.257 122 Q C -0.268 175.551 176.000 -0.302 0.000 1.070 122 Q CA -0.061 55.401 55.803 -0.569 0.000 0.910 122 Q CB 0.115 28.585 28.738 -0.447 0.000 1.163 122 Q HN 0.770 nan 8.270 nan 0.000 0.501 123 N N 1.617 120.202 118.700 -0.192 0.000 2.862 123 N HA -0.170 4.569 4.740 -0.001 0.000 0.248 123 N C 0.275 175.747 175.510 -0.064 0.000 1.116 123 N CA 1.155 54.174 53.050 -0.052 0.000 0.727 123 N CB -1.072 37.380 38.487 -0.059 0.000 1.083 123 N HN 0.938 nan 8.380 nan 0.000 0.555 124 G N -2.189 106.539 108.800 -0.120 0.000 2.176 124 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.232 124 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.232 124 G C 0.053 174.619 174.900 -0.558 0.000 0.986 124 G CA 1.097 45.988 45.100 -0.348 0.000 0.643 124 G HN 1.026 nan 8.290 nan 0.000 0.522 125 K N 1.180 121.375 120.400 -0.343 0.000 2.299 125 K HA 0.800 5.119 4.320 -0.001 0.000 0.268 125 K C 0.721 177.236 176.600 -0.141 0.000 1.075 125 K CA 0.433 56.572 56.287 -0.246 0.000 0.936 125 K CB 0.388 32.806 32.500 -0.137 0.000 1.228 125 K HN 1.078 nan 8.250 nan 0.000 0.454 126 S N 2.074 117.690 115.700 -0.140 0.000 2.550 126 S HA 0.063 4.532 4.470 -0.001 0.000 0.285 126 S C 0.360 175.057 174.600 0.161 0.000 1.326 126 S CA -0.308 57.985 58.200 0.156 0.000 1.037 126 S CB 0.365 63.658 63.200 0.155 0.000 0.838 126 S HN 0.771 nan 8.310 nan 0.000 0.519 127 Q N 0.748 120.703 119.800 0.259 0.000 3.240 127 Q HA 0.431 4.770 4.340 -0.001 0.000 0.302 127 Q C -0.113 176.028 176.000 0.235 0.000 0.991 127 Q CA -0.812 55.115 55.803 0.207 0.000 0.728 127 Q CB -0.114 28.744 28.738 0.200 0.000 2.946 127 Q HN 0.656 nan 8.270 nan 0.000 0.348 128 K N 1.371 121.881 120.400 0.183 0.000 2.436 128 K HA 0.190 4.509 4.320 -0.001 0.000 0.282 128 K C -0.640 176.159 176.600 0.331 0.000 1.044 128 K CA 0.271 56.664 56.287 0.178 0.000 1.028 128 K CB -0.982 31.542 32.500 0.040 0.000 0.919 128 K HN 0.388 nan 8.250 nan 0.000 0.474 129 F N 1.816 121.866 119.950 0.167 0.000 2.432 129 F HA 0.661 5.187 4.527 -0.001 0.000 0.329 129 F C 0.522 176.405 175.800 0.138 0.000 1.076 129 F CA -0.190 57.913 58.000 0.172 0.000 1.018 129 F CB 2.077 41.143 39.000 0.110 0.000 1.201 129 F HN 0.551 nan 8.300 nan 0.000 0.489 130 S N 2.959 118.075 115.700 -0.973 0.000 2.671 130 S HA 0.514 4.983 4.470 -0.001 0.000 0.277 130 S C 0.177 174.240 174.600 -0.894 0.000 1.165 130 S CA -0.790 57.020 58.200 -0.649 0.000 0.822 130 S CB 1.592 64.668 63.200 -0.206 0.000 1.150 130 S HN 0.804 nan 8.310 nan 0.000 0.479 131 R N 0.410 120.701 120.500 -0.348 0.000 2.194 131 R HA 0.403 4.742 4.340 -0.001 0.000 0.194 131 R C 1.040 177.274 176.300 -0.110 0.000 0.985 131 R CA 0.131 56.120 56.100 -0.185 0.000 1.104 131 R CB -0.302 29.984 30.300 -0.024 0.000 1.092 131 R HN 0.442 nan 8.270 nan 0.000 0.555 132 L N 1.430 122.607 121.223 -0.077 0.000 2.966 132 L HA 0.325 4.664 4.340 -0.001 0.000 0.262 132 L C -1.178 175.674 176.870 -0.031 0.000 1.165 132 L CA 0.154 54.970 54.840 -0.040 0.000 0.978 132 L CB 0.948 42.998 42.059 -0.014 0.000 1.337 132 L HN -0.009 nan 8.230 nan 0.000 0.563 133 D N 1.049 121.424 120.400 -0.041 0.000 2.280 133 D HA 0.294 4.933 4.640 -0.001 0.000 0.236 133 D C -1.807 174.507 176.300 0.023 0.000 1.082 133 D CA -1.341 52.658 54.000 -0.002 0.000 0.834 133 D CB 1.292 42.096 40.800 0.006 0.000 1.100 133 D HN -0.018 nan 8.370 nan 0.000 0.486 134 P HA 0.063 nan 4.420 nan 0.000 0.263 134 P C -0.561 176.882 177.300 0.238 0.000 1.448 134 P CA -0.089 63.053 63.100 0.071 0.000 0.983 134 P CB 0.197 31.904 31.700 0.013 0.000 1.481 135 T N -3.675 111.011 114.554 0.220 0.000 2.823 135 T HA 0.655 5.004 4.350 -0.001 0.000 0.279 135 T C -0.435 174.177 174.700 -0.147 0.000 0.998 135 T CA -0.877 61.295 62.100 0.121 0.000 0.994 135 T CB 1.094 69.988 68.868 0.044 0.000 0.960 135 T HN -0.004 nan 8.240 nan 0.000 0.448 136 F N 0.703 120.338 119.950 -0.525 0.000 2.375 136 F HA 0.775 5.301 4.527 -0.001 0.000 0.361 136 F C 0.453 176.012 175.800 -0.402 0.000 1.117 136 F CA -1.431 56.030 58.000 -0.899 0.000 1.037 136 F CB 0.928 38.925 39.000 -1.671 0.000 1.192 136 F HN 0.897 nan 8.300 nan 0.000 0.452 137 S N 4.381 119.917 115.700 -0.274 0.000 2.520 137 S HA 0.694 5.164 4.470 -0.001 0.000 0.324 137 S C -0.638 173.854 174.600 -0.180 0.000 1.069 137 S CA -0.285 57.811 58.200 -0.175 0.000 1.121 137 S CB -0.206 62.934 63.200 -0.100 0.000 0.971 137 S HN 0.578 nan 8.310 nan 0.000 0.463 138 I N 7.564 128.002 120.570 -0.219 0.000 2.312 138 I HA 0.313 4.483 4.170 -0.001 0.000 0.290 138 I C -1.708 174.289 176.117 -0.201 0.000 1.008 138 I CA -2.456 58.691 61.300 -0.255 0.000 1.226 138 I CB 1.759 39.511 38.000 -0.413 0.000 1.371 138 I HN 0.430 nan 8.210 nan 0.000 0.468 139 P HA -0.136 nan 4.420 nan 0.000 0.208 139 P C 0.271 177.534 177.300 -0.062 0.000 1.195 139 P CA 1.321 64.378 63.100 -0.072 0.000 0.927 139 P CB 0.186 31.864 31.700 -0.035 0.000 0.778 140 Q N -0.527 119.247 119.800 -0.043 0.000 2.312 140 Q HA 0.709 5.048 4.340 -0.001 0.000 0.263 140 Q C -0.445 175.559 176.000 0.007 0.000 0.995 140 Q CA -0.791 55.013 55.803 0.002 0.000 0.853 140 Q CB 1.280 30.046 28.738 0.046 0.000 1.300 140 Q HN 0.342 nan 8.270 nan 0.000 0.448 141 A N 2.741 125.579 122.820 0.030 0.000 2.306 141 A HA 0.818 5.137 4.320 -0.001 0.000 0.314 141 A C -0.416 177.290 177.584 0.203 0.000 1.164 141 A CA -0.557 51.529 52.037 0.083 0.000 0.822 141 A CB 0.700 19.707 19.000 0.012 0.000 1.130 141 A HN 0.837 nan 8.150 nan 0.000 0.496 142 N N -0.691 118.196 118.700 0.312 0.000 2.761 142 N HA 0.496 5.235 4.740 -0.001 0.000 0.283 142 N C 0.799 176.386 175.510 0.129 0.000 1.377 142 N CA 0.158 53.302 53.050 0.157 0.000 0.791 142 N CB 0.552 39.057 38.487 0.030 0.000 1.540 142 N HN 0.755 nan 8.380 nan 0.000 0.539 143 H N -1.106 118.006 119.070 0.072 0.000 2.551 143 H HA 0.093 4.648 4.556 -0.001 0.000 0.266 143 H C 1.803 177.160 175.328 0.049 0.000 0.964 143 H CA 1.276 57.367 56.048 0.072 0.000 1.180 143 H CB -0.137 29.655 29.762 0.051 0.000 1.408 143 H HN 0.556 nan 8.280 nan 0.000 0.563 144 S N -0.704 114.991 115.700 -0.008 0.000 2.436 144 S HA -0.109 4.361 4.470 -0.001 0.000 0.228 144 S C 1.527 176.081 174.600 -0.077 0.000 1.014 144 S CA 0.860 59.011 58.200 -0.082 0.000 0.950 144 S CB -0.446 62.643 63.200 -0.185 0.000 0.784 144 S HN 0.786 nan 8.310 nan 0.000 0.504 145 H N 1.209 120.319 119.070 0.066 0.000 2.548 145 H HA 0.368 4.923 4.556 -0.001 0.000 0.268 145 H C 1.049 176.482 175.328 0.174 0.000 0.975 145 H CA 0.468 56.576 56.048 0.101 0.000 1.195 145 H CB -0.151 29.646 29.762 0.059 0.000 1.397 145 H HN 0.444 nan 8.280 nan 0.000 0.572 146 S N -0.320 115.524 115.700 0.241 0.000 2.593 146 S HA 0.451 4.920 4.470 -0.001 0.000 0.269 146 S C 0.664 175.399 174.600 0.226 0.000 1.334 146 S CA 0.444 58.788 58.200 0.240 0.000 1.015 146 S CB 0.689 63.989 63.200 0.166 0.000 0.912 146 S HN 0.742 nan 8.310 nan 0.000 0.541 147 G N 2.855 111.812 108.800 0.261 0.000 2.369 147 G HA2 0.144 4.103 3.960 -0.001 0.000 0.295 147 G HA3 0.144 4.103 3.960 -0.001 0.000 0.295 147 G C -1.876 173.177 174.900 0.254 0.000 1.298 147 G CA -0.857 44.347 45.100 0.173 0.000 0.940 147 G HN 0.686 nan 8.290 nan 0.000 0.536 148 D N -0.755 119.730 120.400 0.142 0.000 2.358 148 D HA 0.668 5.307 4.640 -0.001 0.000 0.244 148 D C -0.592 175.805 176.300 0.162 0.000 1.163 148 D CA 0.850 54.981 54.000 0.219 0.000 0.945 148 D CB 0.662 41.561 40.800 0.165 0.000 1.152 148 D HN 0.390 nan 8.370 nan 0.000 0.451 149 Y N -0.664 119.765 120.300 0.215 0.000 2.597 149 Y HA 0.506 5.055 4.550 -0.001 0.000 0.340 149 Y C -0.397 175.690 175.900 0.312 0.000 1.097 149 Y CA -0.732 57.503 58.100 0.225 0.000 1.037 149 Y CB 2.023 40.589 38.460 0.177 0.000 1.305 149 Y HN 0.668 nan 8.280 nan 0.000 0.463 150 H N -1.534 117.719 119.070 0.305 0.000 2.905 150 H HA 0.626 5.181 4.556 -0.001 0.000 0.260 150 H C -1.636 173.691 175.328 -0.001 0.000 1.403 150 H CA -1.671 54.468 56.048 0.152 0.000 1.290 150 H CB -0.058 29.780 29.762 0.126 0.000 1.840 150 H HN 0.857 nan 8.280 nan 0.000 0.466 151 c N 0.203 118.736 118.600 -0.112 0.000 3.161 151 c HA 1.034 5.603 4.570 -0.001 0.000 0.330 151 c C -0.298 173.587 174.090 -0.342 0.000 1.396 151 c CA -0.286 55.773 56.329 -0.451 0.000 1.536 151 c CB 1.287 43.514 42.510 -0.471 0.000 1.978 151 c HN 1.219 nan 8.230 nan 0.000 0.454 152 T N -1.507 112.765 114.554 -0.470 0.000 2.916 152 T HA 0.867 5.216 4.350 -0.001 0.000 0.305 152 T C -0.362 174.202 174.700 -0.226 0.000 1.119 152 T CA 0.121 62.061 62.100 -0.267 0.000 1.008 152 T CB 1.542 70.243 68.868 -0.278 0.000 1.129 152 T HN 1.978 nan 8.240 nan 0.000 0.480 153 G N 0.862 109.594 108.800 -0.114 0.000 2.649 153 G HA2 0.556 4.515 3.960 -0.001 0.000 0.290 153 G HA3 0.556 4.515 3.960 -0.001 0.000 0.290 153 G C -1.861 173.011 174.900 -0.045 0.000 1.426 153 G CA -0.965 44.078 45.100 -0.095 0.000 0.794 153 G HN 0.694 nan 8.290 nan 0.000 0.483 154 N N 0.601 119.279 118.700 -0.036 0.000 2.501 154 N HA 0.350 5.089 4.740 -0.001 0.000 0.245 154 N C -0.665 174.856 175.510 0.019 0.000 0.974 154 N CA -0.196 52.838 53.050 -0.027 0.000 0.941 154 N CB 1.898 40.369 38.487 -0.028 0.000 1.122 154 N HN 0.312 nan 8.380 nan 0.000 0.507 155 I N 2.086 122.692 120.570 0.060 0.000 2.523 155 I HA 0.218 4.388 4.170 -0.001 0.000 0.281 155 I C 1.248 177.430 176.117 0.108 0.000 1.126 155 I CA -0.217 61.159 61.300 0.127 0.000 1.187 155 I CB 0.054 38.207 38.000 0.255 0.000 1.478 155 I HN 0.661 nan 8.210 nan 0.000 0.522 156 G N 3.868 112.715 108.800 0.078 0.000 2.536 156 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.277 156 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.277 156 G C -0.147 174.804 174.900 0.085 0.000 1.155 156 G CA -0.037 45.119 45.100 0.093 0.000 0.960 156 G HN 0.459 nan 8.290 nan 0.000 0.544 157 Y N 4.369 124.643 120.300 -0.044 0.000 2.667 157 Y HA 0.496 5.045 4.550 -0.001 0.000 0.340 157 Y C 0.774 176.568 175.900 -0.177 0.000 1.303 157 Y CA 1.144 59.192 58.100 -0.087 0.000 1.769 157 Y CB -0.349 38.070 38.460 -0.068 0.000 1.804 157 Y HN 1.095 nan 8.280 nan 0.000 0.451 158 T N 0.350 114.702 114.554 -0.337 0.000 2.737 158 T HA 0.216 4.565 4.350 -0.001 0.000 0.312 158 T C -1.562 172.902 174.700 -0.393 0.000 1.857 158 T CA -0.950 60.840 62.100 -0.517 0.000 0.999 158 T CB 0.678 69.043 68.868 -0.837 0.000 1.854 158 T HN 0.187 nan 8.240 nan 0.000 0.513 159 L N 1.058 122.011 121.223 -0.450 0.000 2.678 159 L HA 0.619 4.959 4.340 -0.001 0.000 0.250 159 L C -1.014 175.717 176.870 -0.232 0.000 1.455 159 L CA -0.628 54.058 54.840 -0.256 0.000 0.823 159 L CB -0.477 41.467 42.059 -0.192 0.000 1.107 159 L HN 0.722 nan 8.230 nan 0.000 0.514 160 F N 0.758 120.613 119.950 -0.158 0.000 2.539 160 F HA 0.313 4.839 4.527 -0.001 0.000 0.340 160 F C 1.250 176.993 175.800 -0.094 0.000 1.185 160 F CA 0.693 58.604 58.000 -0.149 0.000 1.333 160 F CB 0.896 39.795 39.000 -0.169 0.000 1.152 160 F HN 0.489 nan 8.300 nan 0.000 0.602 161 S N 0.572 116.392 115.700 0.200 0.000 2.542 161 S HA 0.506 4.975 4.470 -0.001 0.000 0.293 161 S C -0.609 174.057 174.600 0.109 0.000 1.089 161 S CA -0.989 57.276 58.200 0.108 0.000 0.961 161 S CB 1.694 64.961 63.200 0.112 0.000 1.062 161 S HN 0.608 nan 8.310 nan 0.000 0.483 162 S N 1.462 117.227 115.700 0.109 0.000 2.601 162 S HA 0.431 4.901 4.470 -0.001 0.000 0.271 162 S C -0.366 174.290 174.600 0.092 0.000 1.305 162 S CA -0.606 57.657 58.200 0.105 0.000 1.022 162 S CB 0.058 63.319 63.200 0.102 0.000 0.940 162 S HN 0.631 nan 8.310 nan 0.000 0.525 163 K N 3.440 123.872 120.400 0.053 0.000 2.118 163 K HA 0.413 4.732 4.320 -0.001 0.000 0.264 163 K C -2.453 174.172 176.600 0.042 0.000 1.000 163 K CA -2.625 53.654 56.287 -0.014 0.000 0.929 163 K CB 0.153 32.659 32.500 0.010 0.000 1.021 163 K HN 0.529 nan 8.250 nan 0.000 0.463 164 P HA -0.049 nan 4.420 nan 0.000 0.261 164 P C -0.445 176.944 177.300 0.148 0.000 1.183 164 P CA 0.024 63.186 63.100 0.104 0.000 0.761 164 P CB 0.564 32.289 31.700 0.042 0.000 0.785 165 V N 3.871 123.917 119.914 0.220 0.000 2.569 165 V HA 0.327 4.446 4.120 -0.001 0.000 0.301 165 V C -0.438 175.805 176.094 0.248 0.000 1.044 165 V CA -0.324 62.096 62.300 0.200 0.000 0.874 165 V CB 2.182 34.115 31.823 0.184 0.000 1.002 165 V HN 0.519 nan 8.190 nan 0.000 0.424 166 T N 8.221 122.897 114.554 0.204 0.000 2.897 166 T HA 0.601 4.950 4.350 -0.001 0.000 0.294 166 T C -0.286 174.541 174.700 0.212 0.000 1.004 166 T CA -0.117 62.117 62.100 0.223 0.000 1.106 166 T CB 0.776 69.743 68.868 0.166 0.000 0.949 166 T HN 0.528 nan 8.240 nan 0.000 0.520 167 I N 2.149 122.863 120.570 0.241 0.000 2.730 167 I HA 0.478 4.647 4.170 -0.001 0.000 0.298 167 I C -0.007 176.245 176.117 0.226 0.000 1.089 167 I CA -0.672 60.757 61.300 0.214 0.000 1.041 167 I CB 2.439 40.482 38.000 0.072 0.000 1.235 167 I HN 0.648 nan 8.210 nan 0.000 0.423 168 T N 3.779 118.479 114.554 0.243 0.000 2.909 168 T HA 0.807 5.156 4.350 -0.001 0.000 0.299 168 T C -0.357 174.483 174.700 0.233 0.000 1.073 168 T CA -0.593 61.628 62.100 0.202 0.000 0.999 168 T CB 2.345 71.302 68.868 0.148 0.000 1.098 168 T HN 0.546 nan 8.240 nan 0.000 0.477 169 V N 1.422 121.446 119.914 0.183 0.000 2.531 169 V HA 0.848 4.967 4.120 -0.001 0.000 0.301 169 V C -0.702 175.466 176.094 0.124 0.000 1.034 169 V CA -1.087 61.320 62.300 0.178 0.000 0.865 169 V CB 1.936 33.857 31.823 0.163 0.000 0.995 169 V HN 0.767 nan 8.190 nan 0.000 0.424 170 Q N 2.482 122.346 119.800 0.108 0.000 2.309 170 Q HA 0.821 5.160 4.340 -0.001 0.000 0.264 170 Q C -0.129 175.909 176.000 0.063 0.000 1.008 170 Q CA 0.124 55.970 55.803 0.073 0.000 0.853 170 Q CB 2.029 30.799 28.738 0.054 0.000 1.314 170 Q HN 1.263 nan 8.270 nan 0.000 0.448 171 V N 0.000 119.944 119.914 0.050 0.000 2.409 171 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 171 V CA 0.000 62.325 62.300 0.042 0.000 1.235 171 V CB 0.000 31.845 31.823 0.036 0.000 1.184 171 V HN 0.000 nan 8.190 nan 0.000 0.556