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 2dwd_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.001 0.000 1.003 1 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 1 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 2 V N 3.010 122.924 119.914 0.000 0.000 2.611 2 V HA -0.155 3.965 4.120 0.000 0.000 0.296 2 V C 1.491 177.581 176.094 -0.007 0.000 1.006 2 V CA 1.294 63.596 62.300 0.003 0.000 1.194 2 V CB -0.249 31.574 31.823 -0.001 0.000 0.871 2 V HN 0.596 nan 8.190 nan 0.000 0.470 3 Q N 3.610 123.412 119.800 0.003 0.000 2.204 3 Q HA 0.123 4.463 4.340 0.000 0.000 0.198 3 Q C -0.226 175.757 176.000 -0.029 0.000 0.946 3 Q CA 0.597 56.394 55.803 -0.010 0.000 0.859 3 Q CB 0.374 29.120 28.738 0.013 0.000 0.946 3 Q HN 0.470 nan 8.270 nan 0.000 0.474 4 L N 1.387 122.596 121.223 -0.023 0.000 2.333 4 L HA 0.339 4.679 4.340 0.000 0.000 0.280 4 L C -0.615 176.233 176.870 -0.036 0.000 1.004 4 L CA -0.089 54.719 54.840 -0.053 0.000 0.820 4 L CB 1.904 43.918 42.059 -0.074 0.000 1.247 4 L HN -0.005 nan 8.230 nan 0.000 0.416 5 Q N 3.384 123.153 119.800 -0.052 0.000 2.348 5 Q HA 0.551 4.891 4.340 0.000 0.000 0.265 5 Q C -1.106 174.873 176.000 -0.036 0.000 0.998 5 Q CA -0.478 55.304 55.803 -0.035 0.000 0.831 5 Q CB 2.220 30.936 28.738 -0.036 0.000 1.251 5 Q HN 0.532 nan 8.270 nan 0.000 0.456 6 Q N 2.897 122.690 119.800 -0.012 0.000 2.365 6 Q HA 0.488 4.828 4.340 0.000 0.000 0.269 6 Q C -2.342 173.661 176.000 0.005 0.000 1.061 6 Q CA -2.139 53.669 55.803 0.008 0.000 0.816 6 Q CB 2.091 30.850 28.738 0.035 0.000 1.325 6 Q HN 0.413 nan 8.270 nan 0.000 0.446 7 P HA -0.018 nan 4.420 nan 0.000 0.271 7 P C 0.449 177.736 177.300 -0.021 0.000 1.216 7 P CA 0.090 63.185 63.100 -0.010 0.000 0.776 7 P CB 0.989 32.686 31.700 -0.004 0.000 0.881 8 G N 2.527 111.299 108.800 -0.046 0.000 2.513 8 G HA2 -0.014 3.946 3.960 0.000 0.000 0.219 8 G HA3 -0.014 3.946 3.960 0.000 0.000 0.219 8 G C 0.508 175.358 174.900 -0.083 0.000 1.160 8 G CA 1.105 46.163 45.100 -0.070 0.000 0.767 8 G HN 0.904 nan 8.290 nan 0.000 0.571 9 A N -1.833 120.932 122.820 -0.092 0.000 2.594 9 A HA 0.746 5.066 4.320 0.000 0.000 0.291 9 A C -1.481 176.063 177.584 -0.067 0.000 1.105 9 A CA -0.619 51.361 52.037 -0.095 0.000 0.694 9 A CB 1.602 20.503 19.000 -0.165 0.000 1.291 9 A HN 0.048 nan 8.150 nan 0.000 0.410 10 E N 0.214 120.384 120.200 -0.050 0.000 2.311 10 E HA 0.393 4.743 4.350 0.000 0.000 0.281 10 E C -1.930 174.657 176.600 -0.021 0.000 0.905 10 E CA -0.542 55.841 56.400 -0.029 0.000 0.778 10 E CB 2.156 31.846 29.700 -0.016 0.000 1.240 10 E HN 0.557 nan 8.360 nan 0.000 0.410 11 L N 2.552 123.771 121.223 -0.007 0.000 2.322 11 L HA 0.605 4.945 4.340 0.000 0.000 0.279 11 L C -1.173 175.721 176.870 0.040 0.000 1.036 11 L CA -0.580 54.274 54.840 0.023 0.000 0.807 11 L CB 1.618 43.712 42.059 0.059 0.000 1.226 11 L HN 0.307 nan 8.230 nan 0.000 0.433 12 V N 4.207 124.156 119.914 0.058 0.000 2.733 12 V HA 0.419 4.539 4.120 0.000 0.000 0.306 12 V C -0.512 175.623 176.094 0.068 0.000 1.084 12 V CA -1.065 61.264 62.300 0.048 0.000 0.905 12 V CB 1.996 33.834 31.823 0.026 0.000 1.010 12 V HN 0.695 nan 8.190 nan 0.000 0.424 13 K N 5.067 125.502 120.400 0.057 0.000 2.270 13 K HA 0.354 4.674 4.320 0.000 0.000 0.276 13 K C -2.455 174.172 176.600 0.045 0.000 1.023 13 K CA -1.490 54.831 56.287 0.058 0.000 0.955 13 K CB 0.760 33.286 32.500 0.044 0.000 0.975 13 K HN 0.405 nan 8.250 nan 0.000 0.471 14 P HA -0.159 nan 4.420 nan 0.000 0.263 14 P C 0.674 177.989 177.300 0.025 0.000 1.175 14 P CA 0.967 64.090 63.100 0.038 0.000 0.761 14 P CB 0.592 32.316 31.700 0.039 0.000 0.794 15 G N 1.636 110.447 108.800 0.019 0.000 2.299 15 G HA2 -0.244 3.716 3.960 0.000 0.000 0.237 15 G HA3 -0.244 3.716 3.960 0.000 0.000 0.237 15 G C 0.526 175.426 174.900 0.001 0.000 1.027 15 G CA 0.321 45.426 45.100 0.009 0.000 0.619 15 G HN 0.879 nan 8.290 nan 0.000 0.513 16 A N -0.089 122.733 122.820 0.004 0.000 2.256 16 A HA 0.830 5.150 4.320 0.000 0.000 0.276 16 A C 0.891 178.465 177.584 -0.016 0.000 1.259 16 A CA 1.367 53.401 52.037 -0.004 0.000 0.813 16 A CB 0.514 19.516 19.000 0.003 0.000 1.200 16 A HN 2.147 nan 8.150 nan 0.000 0.506 17 S N -2.315 113.368 115.700 -0.027 0.000 2.595 17 S HA 0.678 5.148 4.470 0.000 0.000 0.281 17 S C -1.091 173.478 174.600 -0.052 0.000 1.117 17 S CA -0.061 58.111 58.200 -0.047 0.000 0.873 17 S CB 1.377 64.544 63.200 -0.055 0.000 1.108 17 S HN 2.008 nan 8.310 nan 0.000 0.477 18 V N 1.368 121.235 119.914 -0.078 0.000 3.188 18 V HA 0.789 4.909 4.120 0.000 0.000 0.305 18 V C -1.721 174.306 176.094 -0.110 0.000 1.232 18 V CA -0.824 61.428 62.300 -0.079 0.000 1.043 18 V CB 2.280 34.060 31.823 -0.073 0.000 1.068 18 V HN 1.155 nan 8.190 nan 0.000 0.439 19 K N 4.692 125.044 120.400 -0.079 0.000 2.502 19 K HA 0.643 4.963 4.320 0.000 0.000 0.254 19 K C -1.604 174.980 176.600 -0.026 0.000 0.947 19 K CA -0.627 55.618 56.287 -0.070 0.000 0.834 19 K CB 1.353 33.840 32.500 -0.022 0.000 1.112 19 K HN 0.701 nan 8.250 nan 0.000 0.427 20 L N 2.747 123.907 121.223 -0.105 0.000 2.379 20 L HA 0.459 4.799 4.340 0.000 0.000 0.269 20 L C 0.274 177.176 176.870 0.053 0.000 1.084 20 L CA -0.848 53.973 54.840 -0.032 0.000 0.802 20 L CB 1.634 43.651 42.059 -0.069 0.000 1.175 20 L HN 0.729 nan 8.230 nan 0.000 0.448 21 S N 0.034 115.784 115.700 0.083 0.000 2.621 21 S HA 0.627 5.097 4.470 0.000 0.000 0.302 21 S C -0.705 173.911 174.600 0.027 0.000 1.093 21 S CA -0.808 57.336 58.200 -0.094 0.000 1.017 21 S CB 1.982 65.066 63.200 -0.193 0.000 1.077 21 S HN 0.744 nan 8.310 nan 0.000 0.517 22 c N 1.730 120.255 118.600 -0.124 0.000 3.078 22 c HA 0.765 5.335 4.570 0.000 0.000 0.320 22 c C 0.011 173.989 174.090 -0.187 0.000 1.039 22 c CA -0.091 56.166 56.329 -0.119 0.000 1.386 22 c CB -0.552 41.835 42.510 -0.206 0.000 1.836 22 c HN 1.227 nan 8.230 nan 0.000 0.514 23 K N 2.940 123.248 120.400 -0.153 0.000 2.297 23 K HA 0.799 5.119 4.320 0.000 0.000 0.286 23 K C 0.182 176.721 176.600 -0.102 0.000 1.053 23 K CA 0.433 56.643 56.287 -0.130 0.000 0.940 23 K CB 1.101 33.544 32.500 -0.094 0.000 1.019 23 K HN 1.610 nan 8.250 nan 0.000 0.475 24 A N 1.760 124.522 122.820 -0.097 0.000 2.306 24 A HA 0.857 5.177 4.320 0.000 0.000 0.330 24 A C 0.141 177.680 177.584 -0.074 0.000 1.146 24 A CA -0.114 51.873 52.037 -0.083 0.000 0.827 24 A CB 0.926 19.874 19.000 -0.085 0.000 1.178 24 A HN 0.962 nan 8.150 nan 0.000 0.490 25 S N -0.800 114.857 115.700 -0.071 0.000 2.998 25 S HA 0.896 5.366 4.470 0.000 0.000 0.323 25 S C 0.518 175.059 174.600 -0.099 0.000 1.141 25 S CA -0.124 58.026 58.200 -0.083 0.000 0.873 25 S CB 0.485 63.642 63.200 -0.071 0.000 1.315 25 S HN 2.556 nan 8.310 nan 0.000 0.637 26 G N 0.054 108.771 108.800 -0.138 0.000 2.641 26 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 26 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 26 G C -0.768 173.980 174.900 -0.253 0.000 1.315 26 G CA -0.220 44.761 45.100 -0.199 0.000 0.907 26 G HN 0.672 nan 8.290 nan 0.000 0.572 27 Y N 0.635 120.844 120.300 -0.152 0.000 2.702 27 Y HA 0.399 4.949 4.550 0.000 0.000 0.336 27 Y C 1.436 177.045 175.900 -0.485 0.000 1.235 27 Y CA 1.177 59.060 58.100 -0.362 0.000 1.492 27 Y CB 0.793 39.030 38.460 -0.371 0.000 1.308 27 Y HN 0.517 nan 8.280 nan 0.000 0.589 28 T N 4.847 119.106 114.554 -0.492 0.000 2.879 28 T HA 0.528 4.878 4.350 0.000 0.000 0.290 28 T C -1.179 173.186 174.700 -0.559 0.000 0.993 28 T CA -0.704 61.165 62.100 -0.385 0.000 0.975 28 T CB 0.374 69.128 68.868 -0.190 0.000 0.981 28 T HN 0.202 nan 8.240 nan 0.000 0.439 29 F N 0.585 120.566 119.950 0.052 0.000 2.546 29 F HA 0.447 4.974 4.527 0.000 0.000 0.320 29 F C 1.764 177.566 175.800 0.003 0.000 1.076 29 F CA -1.208 56.811 58.000 0.032 0.000 0.928 29 F CB 1.689 40.706 39.000 0.030 0.000 1.189 29 F HN 0.490 nan 8.300 nan 0.000 0.465 30 T N -0.693 113.977 114.554 0.193 0.000 3.025 30 T HA -0.118 4.232 4.350 0.000 0.000 0.270 30 T C 1.631 176.359 174.700 0.047 0.000 1.126 30 T CA 1.779 63.927 62.100 0.080 0.000 1.105 30 T CB -0.320 68.590 68.868 0.071 0.000 0.884 30 T HN 0.588 nan 8.240 nan 0.000 0.522 31 S N -0.330 115.444 115.700 0.123 0.000 2.575 31 S HA 0.152 4.622 4.470 0.000 0.000 0.215 31 S C 0.196 174.890 174.600 0.156 0.000 0.966 31 S CA -0.582 57.691 58.200 0.122 0.000 0.911 31 S CB -0.033 63.238 63.200 0.117 0.000 0.780 31 S HN 0.342 nan 8.310 nan 0.000 0.514 32 D N 1.635 122.100 120.400 0.108 0.000 2.414 32 D HA 0.302 4.942 4.640 0.000 0.000 0.242 32 D C -1.069 175.193 176.300 -0.064 0.000 1.129 32 D CA 0.334 54.405 54.000 0.119 0.000 0.885 32 D CB 0.404 41.258 40.800 0.091 0.000 1.198 32 D HN 0.422 nan 8.370 nan 0.000 0.437 33 W N 1.759 123.089 121.300 0.050 0.000 2.739 33 W HA 0.397 5.057 4.660 0.000 0.000 0.331 33 W C -0.434 176.054 176.519 -0.051 0.000 1.049 33 W CA -0.708 56.635 57.345 -0.004 0.000 1.234 33 W CB 1.103 30.577 29.460 0.023 0.000 1.404 33 W HN 0.055 nan 8.180 nan 0.000 0.477 34 I N 4.359 124.945 120.570 0.026 0.000 2.336 34 I HA 0.241 4.411 4.170 0.000 0.000 0.292 34 I C 0.261 176.238 176.117 -0.233 0.000 0.991 34 I CA -0.840 60.397 61.300 -0.106 0.000 1.227 34 I CB 0.655 38.585 38.000 -0.116 0.000 1.366 34 I HN 0.437 nan 8.210 nan 0.000 0.466 35 H N 4.429 123.311 119.070 -0.314 0.000 2.616 35 H HA 0.352 4.908 4.556 0.000 0.000 0.353 35 H C -1.356 173.598 175.328 -0.624 0.000 1.170 35 H CA -0.340 55.520 56.048 -0.314 0.000 1.212 35 H CB 2.018 31.517 29.762 -0.440 0.000 1.653 35 H HN 0.477 nan 8.280 nan 0.000 0.537 36 W N 1.216 122.411 121.300 -0.174 0.000 2.619 36 W HA 0.435 5.095 4.660 0.000 0.000 0.327 36 W C -0.954 175.533 176.519 -0.054 0.000 1.027 36 W CA -0.500 56.786 57.345 -0.099 0.000 1.233 36 W CB 1.491 30.895 29.460 -0.095 0.000 1.370 36 W HN 0.131 nan 8.180 nan 0.000 0.453 37 V N 3.641 123.740 119.914 0.308 0.000 2.487 37 V HA 0.387 4.507 4.120 0.000 0.000 0.298 37 V C -0.158 176.187 176.094 0.417 0.000 1.028 37 V CA -1.518 61.012 62.300 0.384 0.000 0.860 37 V CB 1.544 33.686 31.823 0.533 0.000 0.991 37 V HN 0.419 nan 8.190 nan 0.000 0.427 38 K N 4.403 124.970 120.400 0.278 0.000 2.211 38 K HA 0.554 4.874 4.320 0.000 0.000 0.275 38 K C -0.608 176.022 176.600 0.051 0.000 1.024 38 K CA -0.464 55.834 56.287 0.019 0.000 0.887 38 K CB 1.240 33.754 32.500 0.023 0.000 1.084 38 K HN 0.773 nan 8.250 nan 0.000 0.463 39 Q N 4.966 124.735 119.800 -0.051 0.000 2.337 39 Q HA 0.241 4.581 4.340 0.000 0.000 0.264 39 Q C -1.110 174.869 176.000 -0.035 0.000 1.007 39 Q CA -0.765 55.072 55.803 0.058 0.000 0.727 39 Q CB 1.138 30.005 28.738 0.215 0.000 1.256 39 Q HN 0.582 nan 8.270 nan 0.000 0.467 40 R N 3.677 124.194 120.500 0.029 0.000 2.531 40 R HA 0.338 4.678 4.340 0.000 0.000 0.273 40 R C -2.210 174.061 176.300 -0.047 0.000 1.070 40 R CA -1.744 54.351 56.100 -0.008 0.000 1.112 40 R CB 0.426 30.776 30.300 0.083 0.000 1.049 40 R HN 0.531 nan 8.270 nan 0.000 0.508 41 P HA -0.099 nan 4.420 nan 0.000 0.260 41 P C 0.401 177.592 177.300 -0.183 0.000 1.185 41 P CA 0.788 63.829 63.100 -0.098 0.000 0.763 41 P CB 0.386 32.040 31.700 -0.076 0.000 0.776 42 G N 1.742 110.488 108.800 -0.090 0.000 2.143 42 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 42 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 42 G C -0.105 174.816 174.900 0.035 0.000 0.991 42 G CA 0.021 45.079 45.100 -0.070 0.000 0.689 42 G HN 0.781 nan 8.290 nan 0.000 0.522 43 H N -1.213 117.874 119.070 0.028 0.000 2.855 43 H HA 0.587 5.143 4.556 0.000 0.000 0.363 43 H C 0.974 176.327 175.328 0.042 0.000 1.185 43 H CA -0.815 55.254 56.048 0.035 0.000 1.174 43 H CB 1.644 31.427 29.762 0.037 0.000 1.857 43 H HN 0.323 nan 8.280 nan 0.000 0.565 44 G N 0.214 109.115 108.800 0.168 0.000 2.508 44 G HA2 0.345 4.305 3.960 0.000 0.000 0.278 44 G HA3 0.345 4.305 3.960 0.000 0.000 0.278 44 G C -0.460 174.521 174.900 0.136 0.000 1.389 44 G CA -0.721 44.447 45.100 0.112 0.000 1.050 44 G HN 0.365 nan 8.290 nan 0.000 0.522 45 L N -0.055 121.250 121.223 0.137 0.000 2.349 45 L HA 0.409 4.749 4.340 0.000 0.000 0.275 45 L C 0.249 177.258 176.870 0.231 0.000 1.115 45 L CA -0.084 54.879 54.840 0.205 0.000 0.820 45 L CB 1.156 43.351 42.059 0.227 0.000 1.135 45 L HN 0.564 nan 8.230 nan 0.000 0.445 46 E N 2.259 122.620 120.200 0.269 0.000 2.246 46 E HA 0.168 4.518 4.350 0.000 0.000 0.266 46 E C -1.665 175.151 176.600 0.360 0.000 0.880 46 E CA -0.789 55.776 56.400 0.276 0.000 0.762 46 E CB 1.384 31.204 29.700 0.199 0.000 1.180 46 E HN 0.467 nan 8.360 nan 0.000 0.416 47 W N 6.956 128.393 121.300 0.229 0.000 2.345 47 W HA 0.281 4.941 4.660 0.000 0.000 0.308 47 W C -0.092 176.577 176.519 0.251 0.000 1.273 47 W CA -0.208 57.293 57.345 0.260 0.000 1.243 47 W CB 0.452 30.060 29.460 0.246 0.000 1.260 47 W HN 0.668 nan 8.180 nan 0.000 0.509 48 I N 4.635 125.003 120.570 -0.337 0.000 2.385 48 I HA 0.336 4.506 4.170 0.000 0.000 0.244 48 I C 1.497 177.134 176.117 -0.800 0.000 1.089 48 I CA 0.922 62.046 61.300 -0.293 0.000 1.410 48 I CB -0.571 37.406 38.000 -0.039 0.000 1.117 48 I HN 0.531 nan 8.210 nan 0.000 0.429 49 G N 0.402 108.399 108.800 -1.338 0.000 2.340 49 G HA2 0.437 4.397 3.960 0.000 0.000 0.299 49 G HA3 0.437 4.397 3.960 0.000 0.000 0.299 49 G C -1.881 172.630 174.900 -0.649 0.000 1.291 49 G CA -0.477 43.809 45.100 -1.356 0.000 0.841 49 G HN 0.224 nan 8.290 nan 0.000 0.500 50 E N -1.509 118.554 120.200 -0.227 0.000 2.449 50 E HA 0.777 5.127 4.350 0.000 0.000 0.278 50 E C -1.789 174.852 176.600 0.068 0.000 0.992 50 E CA -1.021 55.363 56.400 -0.027 0.000 0.807 50 E CB 2.800 32.552 29.700 0.087 0.000 1.350 50 E HN 0.832 nan 8.360 nan 0.000 0.462 51 I N 1.146 121.795 120.570 0.131 0.000 2.775 51 I HA 0.383 4.553 4.170 0.000 0.000 0.295 51 I C -1.835 174.156 176.117 -0.211 0.000 1.287 51 I CA -1.186 60.135 61.300 0.035 0.000 1.029 51 I CB 2.140 40.157 38.000 0.029 0.000 1.282 51 I HN 0.693 nan 8.210 nan 0.000 0.426 52 I N 9.694 129.929 120.570 -0.559 0.000 2.347 52 I HA 0.516 4.686 4.170 0.000 0.000 0.283 52 I C -2.139 173.760 176.117 -0.364 0.000 1.058 52 I CA -2.340 58.398 61.300 -0.936 0.000 1.202 52 I CB 1.195 38.308 38.000 -1.478 0.000 1.386 52 I HN 0.388 nan 8.210 nan 0.000 0.475 53 P HA -0.172 nan 4.420 nan 0.000 0.216 53 P C 1.151 178.405 177.300 -0.077 0.000 1.153 53 P CA 1.488 64.526 63.100 -0.104 0.000 0.858 53 P CB 0.022 31.678 31.700 -0.074 0.000 0.789 54 S N -3.221 112.425 115.700 -0.090 0.000 2.954 54 S HA -0.043 4.427 4.470 0.000 0.000 0.234 54 S C 0.755 175.394 174.600 0.065 0.000 0.978 54 S CA 0.218 58.404 58.200 -0.023 0.000 1.045 54 S CB -1.278 61.911 63.200 -0.017 0.000 0.807 54 S HN 0.212 nan 8.310 nan 0.000 0.508 55 Y N -0.876 119.346 120.300 -0.129 0.000 2.592 55 Y HA 0.295 4.845 4.550 0.000 0.000 0.309 55 Y C 1.419 177.271 175.900 -0.080 0.000 0.928 55 Y CA 0.327 58.367 58.100 -0.099 0.000 0.941 55 Y CB -0.046 38.341 38.460 -0.122 0.000 1.422 55 Y HN 0.364 nan 8.280 nan 0.000 0.579 56 G N 1.905 110.692 108.800 -0.020 0.000 2.179 56 G HA2 -0.373 3.587 3.960 0.000 0.000 0.260 56 G HA3 -0.373 3.587 3.960 0.000 0.000 0.260 56 G C 0.377 175.302 174.900 0.041 0.000 0.977 56 G CA 0.340 45.423 45.100 -0.027 0.000 0.641 56 G HN 0.471 nan 8.290 nan 0.000 0.533 57 R N 0.657 121.241 120.500 0.139 0.000 2.389 57 R HA 0.636 4.976 4.340 0.000 0.000 0.295 57 R C 0.256 176.631 176.300 0.126 0.000 1.075 57 R CA 0.589 56.801 56.100 0.187 0.000 1.005 57 R CB 0.466 30.952 30.300 0.309 0.000 0.987 57 R HN 0.818 nan 8.270 nan 0.000 0.452 58 A N 4.339 127.242 122.820 0.138 0.000 2.435 58 A HA 0.544 4.864 4.320 0.000 0.000 0.304 58 A C -1.377 176.220 177.584 0.022 0.000 1.064 58 A CA -1.019 51.047 52.037 0.049 0.000 0.727 58 A CB 1.544 20.508 19.000 -0.061 0.000 1.284 58 A HN 0.826 nan 8.150 nan 0.000 0.415 59 N N -0.033 118.615 118.700 -0.087 0.000 2.292 59 N HA 0.635 5.375 4.740 0.000 0.000 0.303 59 N C -1.837 173.501 175.510 -0.287 0.000 1.140 59 N CA -0.040 53.022 53.050 0.019 0.000 0.788 59 N CB 1.643 40.271 38.487 0.234 0.000 1.361 59 N HN 0.572 nan 8.380 nan 0.000 0.489 60 Y N -0.324 120.098 120.300 0.204 0.000 2.499 60 Y HA 0.266 4.816 4.550 0.000 0.000 0.347 60 Y C 0.513 176.576 175.900 0.272 0.000 0.987 60 Y CA -1.090 57.075 58.100 0.108 0.000 1.044 60 Y CB 1.082 39.567 38.460 0.043 0.000 1.245 60 Y HN 0.423 nan 8.280 nan 0.000 0.461 61 N N 1.875 120.806 118.700 0.385 0.000 2.440 61 N HA -0.042 4.698 4.740 0.000 0.000 0.265 61 N C 0.217 175.917 175.510 0.317 0.000 1.239 61 N CA 0.538 53.891 53.050 0.506 0.000 0.909 61 N CB 0.548 39.307 38.487 0.454 0.000 1.066 61 N HN 0.765 nan 8.380 nan 0.000 0.474 62 E N 2.219 122.581 120.200 0.269 0.000 2.489 62 E HA 0.005 4.355 4.350 0.000 0.000 0.193 62 E C 0.616 177.300 176.600 0.141 0.000 1.057 62 E CA 0.368 56.876 56.400 0.180 0.000 0.866 62 E CB 0.317 30.108 29.700 0.152 0.000 0.916 62 E HN 0.608 nan 8.360 nan 0.000 0.500 63 K N 0.561 121.056 120.400 0.159 0.000 2.418 63 K HA 0.106 4.426 4.320 0.000 0.000 0.195 63 K C 0.871 177.539 176.600 0.113 0.000 1.035 63 K CA 0.393 56.755 56.287 0.125 0.000 1.003 63 K CB 0.151 32.730 32.500 0.132 0.000 0.793 63 K HN 0.196 nan 8.250 nan 0.000 0.494 64 I N -2.805 117.840 120.570 0.125 0.000 2.892 64 I HA 0.339 4.509 4.170 0.000 0.000 0.306 64 I C -0.817 175.351 176.117 0.084 0.000 1.078 64 I CA -1.580 59.782 61.300 0.104 0.000 1.032 64 I CB 1.610 39.683 38.000 0.121 0.000 1.229 64 I HN -0.304 nan 8.210 nan 0.000 0.435 65 Q N 3.323 123.162 119.800 0.064 0.000 2.300 65 Q HA 0.086 4.426 4.340 0.000 0.000 0.280 65 Q C -0.406 175.610 176.000 0.026 0.000 1.033 65 Q CA 0.487 56.314 55.803 0.039 0.000 0.903 65 Q CB 0.687 29.445 28.738 0.032 0.000 1.195 65 Q HN 0.610 nan 8.270 nan 0.000 0.386 66 K N 4.309 124.703 120.400 -0.010 0.000 2.237 66 K HA 0.019 4.339 4.320 0.000 0.000 0.283 66 K C -0.253 176.299 176.600 -0.080 0.000 1.080 66 K CA -0.017 56.231 56.287 -0.064 0.000 0.965 66 K CB 0.288 32.690 32.500 -0.162 0.000 1.098 66 K HN 0.461 nan 8.250 nan 0.000 0.434 67 K N 1.482 121.852 120.400 -0.050 0.000 2.358 67 K HA 0.166 4.486 4.320 0.000 0.000 0.200 67 K C 0.142 176.683 176.600 -0.098 0.000 1.030 67 K CA -0.065 56.188 56.287 -0.058 0.000 1.097 67 K CB 1.171 33.661 32.500 -0.016 0.000 0.862 67 K HN 0.461 nan 8.250 nan 0.000 0.534 68 A N 0.730 123.487 122.820 -0.105 0.000 2.350 68 A HA 0.774 5.094 4.320 0.000 0.000 0.318 68 A C -0.741 176.781 177.584 -0.103 0.000 1.132 68 A CA -0.385 51.587 52.037 -0.109 0.000 0.811 68 A CB 1.262 20.225 19.000 -0.061 0.000 1.313 68 A HN 0.021 nan 8.150 nan 0.000 0.454 69 T N 1.567 116.093 114.554 -0.047 0.000 3.335 69 T HA 0.418 4.768 4.350 0.000 0.000 0.321 69 T C -0.858 173.863 174.700 0.034 0.000 0.960 69 T CA -0.241 61.879 62.100 0.034 0.000 1.034 69 T CB 0.331 69.161 68.868 -0.063 0.000 1.040 69 T HN 0.505 nan 8.240 nan 0.000 0.454 70 L N 3.675 124.989 121.223 0.153 0.000 2.312 70 L HA 0.816 5.157 4.340 0.000 0.000 0.281 70 L C 0.735 177.645 176.870 0.066 0.000 1.070 70 L CA -0.649 54.202 54.840 0.018 0.000 0.805 70 L CB 1.136 43.174 42.059 -0.035 0.000 1.174 70 L HN 0.766 nan 8.230 nan 0.000 0.434 71 T N -0.423 114.184 114.554 0.089 0.000 2.843 71 T HA 0.862 5.212 4.350 0.000 0.000 0.302 71 T C -0.918 173.911 174.700 0.215 0.000 1.232 71 T CA -0.800 61.363 62.100 0.105 0.000 1.009 71 T CB 2.222 71.116 68.868 0.043 0.000 1.254 71 T HN 0.798 nan 8.240 nan 0.000 0.504 72 A N 0.620 123.547 122.820 0.179 0.000 2.572 72 A HA 0.733 5.053 4.320 0.000 0.000 0.295 72 A C -1.532 176.164 177.584 0.187 0.000 1.072 72 A CA -0.707 51.464 52.037 0.223 0.000 0.691 72 A CB 1.860 20.921 19.000 0.102 0.000 1.291 72 A HN 0.925 nan 8.150 nan 0.000 0.404 73 D N 1.860 122.410 120.400 0.249 0.000 2.477 73 D HA 0.412 5.052 4.640 0.000 0.000 0.239 73 D C 1.254 177.608 176.300 0.089 0.000 1.102 73 D CA 0.285 54.387 54.000 0.170 0.000 0.901 73 D CB 1.271 42.234 40.800 0.273 0.000 1.026 73 D HN 0.670 nan 8.370 nan 0.000 0.515 74 K N 1.874 122.299 120.400 0.040 0.000 2.127 74 K HA -0.241 4.079 4.320 0.000 0.000 0.208 74 K C 1.958 178.563 176.600 0.008 0.000 1.047 74 K CA 2.350 58.643 56.287 0.011 0.000 0.927 74 K CB -1.078 31.419 32.500 -0.005 0.000 0.716 74 K HN 0.588 nan 8.250 nan 0.000 0.450 75 S N 0.804 116.513 115.700 0.015 0.000 2.355 75 S HA -0.130 4.340 4.470 0.000 0.000 0.222 75 S C 2.190 176.797 174.600 0.012 0.000 1.031 75 S CA 1.606 59.811 58.200 0.009 0.000 0.993 75 S CB -0.517 62.689 63.200 0.009 0.000 0.859 75 S HN 0.928 nan 8.310 nan 0.000 0.453 76 S N 0.754 116.475 115.700 0.034 0.000 2.710 76 S HA 0.271 4.741 4.470 0.000 0.000 0.224 76 S C 0.567 175.171 174.600 0.007 0.000 0.948 76 S CA 0.219 58.439 58.200 0.032 0.000 0.949 76 S CB -0.815 62.431 63.200 0.077 0.000 0.778 76 S HN 0.514 nan 8.310 nan 0.000 0.498 77 S N 0.854 116.551 115.700 -0.004 0.000 3.462 77 S HA -0.144 4.326 4.470 0.000 0.000 0.370 77 S C 0.083 174.649 174.600 -0.057 0.000 1.028 77 S CA 1.120 59.300 58.200 -0.032 0.000 1.119 77 S CB -2.219 60.951 63.200 -0.050 0.000 0.906 77 S HN 0.787 nan 8.310 nan 0.000 0.471 78 T N 1.513 116.040 114.554 -0.044 0.000 2.792 78 T HA 0.688 5.038 4.350 0.000 0.000 0.280 78 T C 0.087 174.654 174.700 -0.222 0.000 0.990 78 T CA 0.011 61.990 62.100 -0.201 0.000 0.960 78 T CB 1.803 70.492 68.868 -0.299 0.000 0.939 78 T HN 0.497 nan 8.240 nan 0.000 0.439 79 A N 3.122 125.781 122.820 -0.268 0.000 2.312 79 A HA 0.875 5.195 4.320 0.000 0.000 0.326 79 A C -1.097 176.392 177.584 -0.158 0.000 1.172 79 A CA -0.592 51.433 52.037 -0.020 0.000 0.821 79 A CB 0.363 19.441 19.000 0.131 0.000 1.166 79 A HN 0.693 nan 8.150 nan 0.000 0.493 80 F N 0.807 120.846 119.950 0.149 0.000 2.551 80 F HA 0.628 5.155 4.527 0.000 0.000 0.316 80 F C 0.073 175.710 175.800 -0.270 0.000 1.089 80 F CA -0.627 57.372 58.000 -0.002 0.000 0.915 80 F CB 2.305 41.276 39.000 -0.048 0.000 1.186 80 F HN 0.531 nan 8.300 nan 0.000 0.456 81 M N 3.508 122.803 119.600 -0.508 0.000 2.134 81 M HA 0.401 4.881 4.480 0.000 0.000 0.310 81 M C -1.247 174.763 176.300 -0.484 0.000 0.966 81 M CA -0.725 54.076 55.300 -0.832 0.000 0.922 81 M CB 1.493 32.969 32.600 -1.874 0.000 1.537 81 M HN 0.774 nan 8.290 nan 0.000 0.424 82 Q N 5.106 124.729 119.800 -0.296 0.000 2.322 82 Q HA 0.506 4.846 4.340 0.000 0.000 0.256 82 Q C -2.009 173.854 176.000 -0.228 0.000 0.960 82 Q CA -0.204 55.471 55.803 -0.214 0.000 0.934 82 Q CB 0.986 29.639 28.738 -0.141 0.000 1.200 82 Q HN 0.849 nan 8.270 nan 0.000 0.435 83 L N 3.332 124.413 121.223 -0.237 0.000 2.272 83 L HA 0.477 4.817 4.340 0.000 0.000 0.289 83 L C -0.275 176.514 176.870 -0.135 0.000 1.032 83 L CA -0.633 54.080 54.840 -0.212 0.000 0.810 83 L CB 1.746 43.634 42.059 -0.286 0.000 1.205 83 L HN 0.611 nan 8.230 nan 0.000 0.422 84 S N 1.433 117.070 115.700 -0.104 0.000 2.472 84 S HA 0.427 4.897 4.470 0.000 0.000 0.303 84 S C -0.000 174.570 174.600 -0.050 0.000 1.099 84 S CA -0.421 57.734 58.200 -0.075 0.000 1.077 84 S CB 1.026 64.180 63.200 -0.077 0.000 1.031 84 S HN 0.664 nan 8.310 nan 0.000 0.487 85 S N 2.528 118.206 115.700 -0.036 0.000 3.386 85 S HA -0.141 4.329 4.470 0.000 0.000 0.403 85 S C 0.010 174.606 174.600 -0.007 0.000 0.893 85 S CA 0.346 58.534 58.200 -0.019 0.000 1.336 85 S CB -1.918 61.271 63.200 -0.019 0.000 0.925 85 S HN 0.666 nan 8.310 nan 0.000 0.589 86 L N 1.285 122.508 121.223 -0.001 0.000 2.468 86 L HA 0.703 5.043 4.340 0.000 0.000 0.254 86 L C 1.151 178.041 176.870 0.033 0.000 1.171 86 L CA -0.293 54.559 54.840 0.019 0.000 0.809 86 L CB 0.863 42.936 42.059 0.023 0.000 1.155 86 L HN 0.654 nan 8.230 nan 0.000 0.473 87 T N -4.116 110.468 114.554 0.049 0.000 2.804 87 T HA 0.182 4.532 4.350 0.000 0.000 0.290 87 T C 0.802 175.543 174.700 0.068 0.000 1.099 87 T CA -0.055 62.077 62.100 0.053 0.000 1.011 87 T CB 1.355 70.251 68.868 0.047 0.000 1.291 87 T HN 0.600 nan 8.240 nan 0.000 0.523 88 S N -0.261 115.480 115.700 0.068 0.000 2.440 88 S HA -0.159 4.311 4.470 0.000 0.000 0.238 88 S C 1.426 176.074 174.600 0.079 0.000 1.010 88 S CA 1.529 59.776 58.200 0.077 0.000 0.972 88 S CB -0.916 62.327 63.200 0.072 0.000 0.774 88 S HN 0.768 nan 8.310 nan 0.000 0.501 89 E N 1.005 121.250 120.200 0.076 0.000 2.204 89 E HA -0.114 4.236 4.350 0.000 0.000 0.195 89 E C 1.077 177.738 176.600 0.101 0.000 0.990 89 E CA 1.189 57.639 56.400 0.084 0.000 0.821 89 E CB -0.141 29.606 29.700 0.078 0.000 0.750 89 E HN 0.647 nan 8.360 nan 0.000 0.477 90 D N 0.439 120.908 120.400 0.114 0.000 2.355 90 D HA 0.015 4.655 4.640 0.000 0.000 0.218 90 D C 0.029 176.452 176.300 0.205 0.000 1.004 90 D CA 0.292 54.396 54.000 0.174 0.000 0.880 90 D CB 0.237 41.130 40.800 0.155 0.000 0.911 90 D HN -0.085 nan 8.370 nan 0.000 0.528 91 S N 0.617 116.393 115.700 0.126 0.000 2.516 91 S HA 0.488 4.958 4.470 0.000 0.000 0.282 91 S C 0.335 174.948 174.600 0.021 0.000 1.286 91 S CA -0.293 57.966 58.200 0.099 0.000 1.066 91 S CB 1.237 64.482 63.200 0.076 0.000 0.884 91 S HN 0.372 nan 8.310 nan 0.000 0.491 92 A N 2.868 125.665 122.820 -0.038 0.000 2.402 92 A HA 0.500 4.820 4.320 0.000 0.000 0.295 92 A C -1.354 176.051 177.584 -0.298 0.000 1.001 92 A CA -0.793 51.121 52.037 -0.205 0.000 0.592 92 A CB 0.302 19.108 19.000 -0.324 0.000 1.404 92 A HN 0.526 nan 8.150 nan 0.000 0.493 93 V N 0.892 120.603 119.914 -0.337 0.000 2.461 93 V HA 0.438 4.558 4.120 0.000 0.000 0.275 93 V C -1.093 174.688 176.094 -0.521 0.000 1.047 93 V CA 0.195 62.271 62.300 -0.374 0.000 0.955 93 V CB 0.503 32.070 31.823 -0.427 0.000 0.988 93 V HN 0.632 nan 8.190 nan 0.000 0.471 94 Y N 4.735 124.920 120.300 -0.192 0.000 2.356 94 Y HA 0.559 5.109 4.550 0.000 0.000 0.334 94 Y C -0.176 175.714 175.900 -0.017 0.000 0.958 94 Y CA -0.562 57.539 58.100 0.002 0.000 1.196 94 Y CB 0.926 39.470 38.460 0.140 0.000 1.137 94 Y HN 0.540 nan 8.280 nan 0.000 0.485 95 Y N 1.780 122.263 120.300 0.306 0.000 2.403 95 Y HA 0.584 5.134 4.550 0.000 0.000 0.323 95 Y C 0.477 176.346 175.900 -0.052 0.000 1.226 95 Y CA -1.201 57.017 58.100 0.195 0.000 1.235 95 Y CB 1.108 39.794 38.460 0.376 0.000 1.248 95 Y HN 0.628 nan 8.280 nan 0.000 0.489 96 c N 0.197 118.681 118.600 -0.192 0.000 2.634 96 c HA 1.022 5.592 4.570 0.000 0.000 0.313 96 c C -0.371 173.386 174.090 -0.555 0.000 1.198 96 c CA -0.878 54.961 56.329 -0.816 0.000 1.605 96 c CB 0.511 42.175 42.510 -1.410 0.000 2.196 96 c HN 1.053 nan 8.230 nan 0.000 0.486 97 A N 2.517 124.889 122.820 -0.746 0.000 2.515 97 A HA 0.908 5.228 4.320 0.000 0.000 0.296 97 A C -0.862 176.436 177.584 -0.476 0.000 1.094 97 A CA -0.702 50.862 52.037 -0.788 0.000 0.718 97 A CB 1.401 19.385 19.000 -1.693 0.000 1.307 97 A HN 1.110 nan 8.150 nan 0.000 0.408 98 R N 1.312 121.651 120.500 -0.268 0.000 2.393 98 R HA 0.467 4.807 4.340 0.000 0.000 0.310 98 R C -1.085 175.261 176.300 0.078 0.000 0.968 98 R CA -0.211 55.855 56.100 -0.055 0.000 0.867 98 R CB 1.085 31.379 30.300 -0.011 0.000 1.124 98 R HN 0.779 nan 8.270 nan 0.000 0.450 99 E N 4.425 124.759 120.200 0.224 0.000 2.191 99 E HA 0.182 4.532 4.350 0.000 0.000 0.263 99 E C -0.151 176.584 176.600 0.225 0.000 0.881 99 E CA -0.650 55.901 56.400 0.253 0.000 0.757 99 E CB 1.087 31.044 29.700 0.430 0.000 1.147 99 E HN 0.573 nan 8.360 nan 0.000 0.414 100 R N 2.251 122.806 120.500 0.092 0.000 2.343 100 R HA 0.041 4.381 4.340 0.000 0.000 0.202 100 R C 1.000 177.352 176.300 0.087 0.000 1.023 100 R CA 0.766 56.931 56.100 0.109 0.000 1.084 100 R CB -0.383 29.938 30.300 0.036 0.000 0.956 100 R HN 0.838 nan 8.270 nan 0.000 0.478 101 G N 2.036 110.900 108.800 0.107 0.000 2.141 101 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 101 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 101 G C -0.038 174.788 174.900 -0.123 0.000 0.982 101 G CA 0.443 45.576 45.100 0.054 0.000 0.662 101 G HN 0.492 nan 8.290 nan 0.000 0.527 102 D N -1.147 119.102 120.400 -0.251 0.000 2.462 102 D HA 0.450 5.090 4.640 0.000 0.000 0.221 102 D C 1.732 177.784 176.300 -0.413 0.000 1.173 102 D CA 0.446 54.250 54.000 -0.326 0.000 0.831 102 D CB -0.190 40.391 40.800 -0.365 0.000 1.001 102 D HN 1.427 nan 8.370 nan 0.000 0.499 103 G N 0.062 108.632 108.800 -0.384 0.000 2.299 103 G HA2 -0.285 3.675 3.960 0.000 0.000 0.237 103 G HA3 -0.285 3.675 3.960 0.000 0.000 0.237 103 G C 0.056 174.710 174.900 -0.410 0.000 1.027 103 G CA 0.354 45.242 45.100 -0.353 0.000 0.619 103 G HN 0.536 nan 8.290 nan 0.000 0.513 104 Y N -0.528 119.627 120.300 -0.243 0.000 2.528 104 Y HA 0.776 5.326 4.550 0.000 0.000 0.335 104 Y C -0.065 175.749 175.900 -0.143 0.000 1.093 104 Y CA -3.410 54.500 58.100 -0.317 0.000 1.134 104 Y CB 0.773 39.138 38.460 -0.159 0.000 1.253 104 Y HN 0.048 nan 8.280 nan 0.000 0.478 105 F N 1.947 121.980 119.950 0.139 0.000 2.377 105 F HA 0.484 5.011 4.527 0.000 0.000 0.360 105 F C 1.196 177.097 175.800 0.169 0.000 1.147 105 F CA -0.562 57.410 58.000 -0.047 0.000 1.170 105 F CB 0.986 39.746 39.000 -0.399 0.000 1.339 105 F HN 0.906 nan 8.300 nan 0.000 0.552 106 A N 2.990 126.047 122.820 0.397 0.000 1.902 106 A HA -0.011 4.309 4.320 0.000 0.000 0.217 106 A C 0.690 178.436 177.584 0.271 0.000 1.181 106 A CA 1.151 53.397 52.037 0.347 0.000 0.623 106 A CB 0.003 19.200 19.000 0.329 0.000 0.818 106 A HN 0.463 nan 8.150 nan 0.000 0.443 107 V N -2.222 117.797 119.914 0.176 0.000 2.925 107 V HA 0.664 4.784 4.120 0.000 0.000 0.311 107 V C -2.077 174.054 176.094 0.062 0.000 1.104 107 V CA -1.123 61.288 62.300 0.186 0.000 0.954 107 V CB 1.805 33.698 31.823 0.118 0.000 1.022 107 V HN 0.480 nan 8.190 nan 0.000 0.427 108 W N 2.600 123.891 121.300 -0.014 0.000 2.882 108 W HA 0.823 5.483 4.660 0.000 0.000 0.345 108 W C 0.497 176.999 176.519 -0.027 0.000 1.125 108 W CA -0.215 57.096 57.345 -0.057 0.000 1.167 108 W CB 1.779 31.181 29.460 -0.097 0.000 1.431 108 W HN 0.881 nan 8.180 nan 0.000 0.543 109 G N -0.043 108.907 108.800 0.251 0.000 2.557 109 G HA2 0.481 4.441 3.960 0.000 0.000 0.292 109 G HA3 0.481 4.441 3.960 0.000 0.000 0.292 109 G C 0.492 175.555 174.900 0.272 0.000 1.237 109 G CA -0.137 45.063 45.100 0.166 0.000 0.978 109 G HN 0.705 nan 8.290 nan 0.000 0.498 110 A N -1.237 121.686 122.820 0.171 0.000 2.067 110 A HA 0.513 4.833 4.320 0.000 0.000 0.217 110 A C 1.516 179.199 177.584 0.165 0.000 1.156 110 A CA 1.502 53.637 52.037 0.164 0.000 0.683 110 A CB -0.891 18.151 19.000 0.070 0.000 0.808 110 A HN 2.566 nan 8.150 nan 0.000 0.455 111 G N -1.974 106.889 108.800 0.105 0.000 2.721 111 G HA2 0.019 3.979 3.960 0.000 0.000 0.686 111 G HA3 0.019 3.979 3.960 0.000 0.000 0.686 111 G C -0.400 174.443 174.900 -0.096 0.000 1.236 111 G CA -0.323 44.697 45.100 -0.132 0.000 0.786 111 G HN 0.593 nan 8.290 nan 0.000 0.616 112 T N 2.254 116.786 114.554 -0.037 0.000 2.767 112 T HA 0.617 4.967 4.350 0.000 0.000 0.284 112 T C 0.584 175.284 174.700 -0.000 0.000 0.973 112 T CA 0.028 62.134 62.100 0.009 0.000 0.996 112 T CB 1.293 70.213 68.868 0.086 0.000 0.927 112 T HN 0.737 nan 8.240 nan 0.000 0.456 113 T N 3.684 118.211 114.554 -0.046 0.000 2.729 113 T HA 0.367 4.717 4.350 0.000 0.000 0.296 113 T C 0.151 174.849 174.700 -0.004 0.000 0.928 113 T CA -0.393 61.673 62.100 -0.056 0.000 1.045 113 T CB 0.282 69.086 68.868 -0.106 0.000 0.902 113 T HN 0.290 nan 8.240 nan 0.000 0.500 114 V N 4.515 124.475 119.914 0.077 0.000 2.427 114 V HA 0.486 4.606 4.120 0.000 0.000 0.286 114 V C 0.387 176.518 176.094 0.061 0.000 1.034 114 V CA -0.603 61.760 62.300 0.105 0.000 0.893 114 V CB 1.799 33.777 31.823 0.258 0.000 0.982 114 V HN 0.899 nan 8.190 nan 0.000 0.452 115 T N 4.111 118.679 114.554 0.024 0.000 2.841 115 T HA 0.492 4.842 4.350 0.000 0.000 0.285 115 T C -0.525 174.222 174.700 0.077 0.000 0.991 115 T CA -0.378 61.737 62.100 0.025 0.000 0.966 115 T CB 1.678 70.497 68.868 -0.082 0.000 0.962 115 T HN 0.308 nan 8.240 nan 0.000 0.438 116 V N 4.240 124.220 119.914 0.109 0.000 2.311 116 V HA 0.730 4.850 4.120 0.000 0.000 0.275 116 V C 0.034 176.218 176.094 0.150 0.000 1.022 116 V CA -0.374 61.995 62.300 0.114 0.000 0.830 116 V CB 0.417 32.295 31.823 0.092 0.000 1.012 116 V HN 1.082 nan 8.190 nan 0.000 0.452 117 S N 2.679 118.487 115.700 0.179 0.000 2.611 117 S HA 0.397 4.867 4.470 0.000 0.000 0.268 117 S C 0.324 175.010 174.600 0.145 0.000 1.156 117 S CA -0.151 58.159 58.200 0.184 0.000 0.817 117 S CB 1.840 65.227 63.200 0.310 0.000 1.122 117 S HN 0.289 nan 8.310 nan 0.000 0.466 118 S N 0.588 116.334 115.700 0.078 0.000 2.501 118 S HA 0.418 4.888 4.470 0.000 0.000 0.220 118 S C 1.262 175.879 174.600 0.027 0.000 0.997 118 S CA 0.297 58.525 58.200 0.045 0.000 0.919 118 S CB -0.606 62.601 63.200 0.013 0.000 0.778 118 S HN 1.171 nan 8.310 nan 0.000 0.523 119 A N 2.022 124.825 122.820 -0.027 0.000 2.567 119 A HA 0.433 4.753 4.320 0.000 0.000 0.236 119 A C 0.555 178.154 177.584 0.025 0.000 1.088 119 A CA 0.420 52.358 52.037 -0.164 0.000 0.776 119 A CB -0.193 18.372 19.000 -0.726 0.000 1.033 119 A HN 0.477 nan 8.150 nan 0.000 0.513 120 K N 0.467 120.868 120.400 0.001 0.000 2.098 120 K HA 0.607 4.927 4.320 0.000 0.000 0.258 120 K C 0.142 176.893 176.600 0.251 0.000 0.973 120 K CA -0.018 56.336 56.287 0.111 0.000 0.898 120 K CB 0.435 32.966 32.500 0.052 0.000 1.057 120 K HN 0.843 nan 8.250 nan 0.000 0.447 121 T N 2.259 116.963 114.554 0.250 0.000 2.901 121 T HA 0.401 4.751 4.350 0.000 0.000 0.301 121 T C -0.239 174.604 174.700 0.239 0.000 1.012 121 T CA 0.236 62.518 62.100 0.303 0.000 1.135 121 T CB 0.410 69.412 68.868 0.222 0.000 0.936 121 T HN 0.572 nan 8.240 nan 0.000 0.539 122 T N 6.171 120.887 114.554 0.270 0.000 2.949 122 T HA 0.407 4.757 4.350 0.000 0.000 0.300 122 T C -2.550 172.156 174.700 0.010 0.000 0.988 122 T CA -1.129 61.057 62.100 0.143 0.000 0.993 122 T CB 1.839 70.787 68.868 0.134 0.000 0.984 122 T HN 0.349 nan 8.240 nan 0.000 0.442 123 P HA 0.297 nan 4.420 nan 0.000 0.272 123 P C -2.754 174.452 177.300 -0.157 0.000 1.240 123 P CA -1.404 61.596 63.100 -0.166 0.000 0.791 123 P CB -0.019 31.666 31.700 -0.026 0.000 0.978 124 P HA 0.183 nan 4.420 nan 0.000 0.281 124 P C -0.644 176.579 177.300 -0.128 0.000 1.264 124 P CA -0.469 62.585 63.100 -0.076 0.000 0.824 124 P CB 0.835 32.479 31.700 -0.092 0.000 1.092 125 S N 0.389 115.977 115.700 -0.187 0.000 2.420 125 S HA 0.271 4.741 4.470 0.000 0.000 0.313 125 S C 0.063 174.295 174.600 -0.613 0.000 1.079 125 S CA -0.533 57.394 58.200 -0.456 0.000 1.104 125 S CB 0.121 62.965 63.200 -0.595 0.000 0.969 125 S HN 0.160 nan 8.310 nan 0.000 0.471 126 V N 6.123 125.761 119.914 -0.460 0.000 2.221 126 V HA 0.243 4.363 4.120 0.000 0.000 0.258 126 V C -0.811 175.143 176.094 -0.233 0.000 1.179 126 V CA -0.589 61.535 62.300 -0.294 0.000 1.022 126 V CB -1.223 30.497 31.823 -0.172 0.000 1.228 126 V HN 0.682 nan 8.190 nan 0.000 0.487 127 Y N 5.545 125.872 120.300 0.045 0.000 2.304 127 Y HA 0.434 4.984 4.550 0.000 0.000 0.327 127 Y C -1.592 174.350 175.900 0.069 0.000 1.209 127 Y CA -2.801 55.331 58.100 0.053 0.000 1.299 127 Y CB 0.355 38.847 38.460 0.054 0.000 1.249 127 Y HN 0.329 nan 8.280 nan 0.000 0.519 128 P HA 0.390 nan 4.420 nan 0.000 0.280 128 P C -1.199 176.214 177.300 0.188 0.000 1.272 128 P CA -0.451 62.768 63.100 0.198 0.000 0.819 128 P CB 1.768 33.578 31.700 0.183 0.000 1.122 129 L N 0.351 121.679 121.223 0.176 0.000 2.485 129 L HA 0.588 4.928 4.340 0.000 0.000 0.260 129 L C -0.150 176.771 176.870 0.085 0.000 0.998 129 L CA -0.632 54.285 54.840 0.128 0.000 0.883 129 L CB 1.489 43.625 42.059 0.128 0.000 1.196 129 L HN 0.373 nan 8.230 nan 0.000 0.443 130 A N 4.184 127.063 122.820 0.098 0.000 2.340 130 A HA 0.962 5.282 4.320 0.000 0.000 0.331 130 A C -2.449 175.185 177.584 0.084 0.000 1.140 130 A CA -1.395 50.702 52.037 0.100 0.000 0.801 130 A CB 0.887 20.033 19.000 0.244 0.000 1.234 130 A HN 0.413 nan 8.150 nan 0.000 0.469 131 P HA 0.240 nan 4.420 nan 0.000 0.271 131 P C 0.444 177.799 177.300 0.093 0.000 1.216 131 P CA 0.256 63.395 63.100 0.064 0.000 0.776 131 P CB 0.754 32.485 31.700 0.051 0.000 0.881 132 G N 1.043 109.882 108.800 0.064 0.000 2.636 132 G HA2 0.027 3.987 3.960 0.000 0.000 0.246 132 G HA3 0.027 3.987 3.960 0.000 0.000 0.246 132 G C 1.219 176.155 174.900 0.060 0.000 1.216 132 G CA -0.137 44.998 45.100 0.058 0.000 0.854 132 G HN 0.535 nan 8.290 nan 0.000 0.572 133 S N 0.397 116.128 115.700 0.051 0.000 2.402 133 S HA -0.135 4.335 4.470 0.000 0.000 0.233 133 S C 2.340 176.963 174.600 0.038 0.000 1.030 133 S CA 1.819 60.047 58.200 0.045 0.000 1.003 133 S CB -0.327 62.893 63.200 0.033 0.000 0.813 133 S HN 0.951 nan 8.310 nan 0.000 0.477 134 A N -0.061 122.778 122.820 0.032 0.000 2.278 134 A HA 0.676 4.996 4.320 0.000 0.000 0.212 134 A C 0.742 178.343 177.584 0.027 0.000 1.213 134 A CA 0.395 52.448 52.037 0.026 0.000 0.840 134 A CB -0.423 18.589 19.000 0.020 0.000 0.866 134 A HN 0.590 nan 8.150 nan 0.000 0.489 135 A N 1.449 124.290 122.820 0.035 0.000 2.269 135 A HA 0.530 4.850 4.320 0.000 0.000 0.302 135 A C 0.480 178.087 177.584 0.039 0.000 1.266 135 A CA -0.650 51.408 52.037 0.034 0.000 0.894 135 A CB 0.156 19.179 19.000 0.037 0.000 1.147 135 A HN 0.533 nan 8.150 nan 0.000 0.537 136 Q N 1.875 121.693 119.800 0.030 0.000 2.249 136 Q HA 0.716 5.056 4.340 0.000 0.000 0.226 136 Q C -0.289 175.729 176.000 0.030 0.000 0.983 136 Q CA -0.077 55.745 55.803 0.031 0.000 0.930 136 Q CB 0.818 29.570 28.738 0.023 0.000 1.193 136 Q HN 0.756 nan 8.270 nan 0.000 0.508 137 T N -1.931 112.642 114.554 0.031 0.000 2.754 137 T HA 0.561 4.911 4.350 0.000 0.000 0.296 137 T C -0.437 174.277 174.700 0.022 0.000 1.205 137 T CA -0.469 61.647 62.100 0.026 0.000 1.009 137 T CB 1.077 69.967 68.868 0.037 0.000 1.368 137 T HN 0.855 nan 8.240 nan 0.000 0.509 138 N N -0.780 117.929 118.700 0.016 0.000 3.357 138 N HA 0.383 5.123 4.740 0.000 0.000 0.359 138 N C 1.572 177.090 175.510 0.013 0.000 1.477 138 N CA -0.139 52.919 53.050 0.013 0.000 0.645 138 N CB -0.055 38.436 38.487 0.007 0.000 1.703 138 N HN 0.653 nan 8.380 nan 0.000 0.597 139 S N -1.402 114.303 115.700 0.008 0.000 2.441 139 S HA -0.081 4.389 4.470 0.000 0.000 0.242 139 S C 0.578 175.180 174.600 0.002 0.000 1.018 139 S CA 0.850 59.054 58.200 0.007 0.000 0.988 139 S CB -0.575 62.625 63.200 0.001 0.000 0.778 139 S HN 0.449 nan 8.310 nan 0.000 0.498 140 M N 0.452 120.048 119.600 -0.006 0.000 2.690 140 M HA 0.689 5.169 4.480 0.000 0.000 0.302 140 M C -0.781 175.501 176.300 -0.030 0.000 1.234 140 M CA -1.058 54.227 55.300 -0.025 0.000 0.853 140 M CB 1.723 34.297 32.600 -0.044 0.000 1.748 140 M HN 0.029 nan 8.290 nan 0.000 0.469 141 V N 0.641 120.514 119.914 -0.069 0.000 2.760 141 V HA 0.687 4.807 4.120 0.000 0.000 0.309 141 V C -1.183 174.784 176.094 -0.212 0.000 1.077 141 V CA -0.143 62.093 62.300 -0.107 0.000 0.910 141 V CB 2.398 34.177 31.823 -0.074 0.000 1.008 141 V HN 0.931 nan 8.190 nan 0.000 0.424 142 T N 8.176 122.604 114.554 -0.210 0.000 2.772 142 T HA 0.634 4.984 4.350 0.000 0.000 0.288 142 T C -0.205 174.312 174.700 -0.305 0.000 0.994 142 T CA -0.171 61.782 62.100 -0.244 0.000 0.951 142 T CB 0.754 69.541 68.868 -0.136 0.000 0.933 142 T HN 0.560 nan 8.240 nan 0.000 0.447 143 L N 1.806 122.775 121.223 -0.424 0.000 2.421 143 L HA 1.013 5.353 4.340 0.000 0.000 0.267 143 L C 0.822 177.538 176.870 -0.256 0.000 1.036 143 L CA -1.070 53.534 54.840 -0.394 0.000 0.829 143 L CB 1.367 43.082 42.059 -0.573 0.000 1.437 143 L HN 0.808 nan 8.230 nan 0.000 0.488 144 G N -1.118 107.667 108.800 -0.025 0.000 2.349 144 G HA2 0.471 4.431 3.960 0.000 0.000 0.294 144 G HA3 0.471 4.431 3.960 0.000 0.000 0.294 144 G C -1.981 173.179 174.900 0.433 0.000 1.380 144 G CA -0.166 45.076 45.100 0.237 0.000 0.811 144 G HN 0.988 nan 8.290 nan 0.000 0.519 145 c N -0.621 118.245 118.600 0.443 0.000 2.891 145 c HA 0.777 5.347 4.570 0.000 0.000 0.342 145 c C -0.815 173.397 174.090 0.203 0.000 1.126 145 c CA -1.061 55.425 56.329 0.262 0.000 1.322 145 c CB 0.582 43.173 42.510 0.135 0.000 1.763 145 c HN 1.272 nan 8.230 nan 0.000 0.491 146 L N 4.373 125.706 121.223 0.183 0.000 2.278 146 L HA 0.673 5.013 4.340 0.000 0.000 0.287 146 L C -0.294 176.634 176.870 0.097 0.000 1.072 146 L CA 0.122 55.069 54.840 0.178 0.000 0.819 146 L CB 1.075 43.281 42.059 0.245 0.000 1.176 146 L HN 0.713 nan 8.230 nan 0.000 0.435 147 V N 6.310 126.296 119.914 0.120 0.000 2.294 147 V HA 0.452 4.572 4.120 0.000 0.000 0.272 147 V C 0.086 176.306 176.094 0.211 0.000 1.027 147 V CA -0.575 61.790 62.300 0.107 0.000 0.823 147 V CB 0.729 32.620 31.823 0.114 0.000 1.030 147 V HN 0.797 nan 8.190 nan 0.000 0.457 148 K N 3.050 123.522 120.400 0.120 0.000 2.395 148 K HA 0.684 5.004 4.320 0.000 0.000 0.247 148 K C 0.597 177.249 176.600 0.087 0.000 0.973 148 K CA -0.006 56.352 56.287 0.119 0.000 0.828 148 K CB 1.983 34.570 32.500 0.144 0.000 1.272 148 K HN 0.834 nan 8.250 nan 0.000 0.439 149 G N 2.414 111.231 108.800 0.028 0.000 2.298 149 G HA2 -0.255 3.705 3.960 0.000 0.000 0.287 149 G HA3 -0.255 3.705 3.960 0.000 0.000 0.287 149 G C -0.965 173.977 174.900 0.070 0.000 1.075 149 G CA 0.999 46.112 45.100 0.021 0.000 0.960 149 G HN 0.606 nan 8.290 nan 0.000 0.502 150 Y N -2.022 118.316 120.300 0.062 0.000 2.536 150 Y HA 0.883 5.433 4.550 0.000 0.000 0.347 150 Y C -0.788 175.300 175.900 0.313 0.000 1.000 150 Y CA -3.613 54.493 58.100 0.010 0.000 1.051 150 Y CB 1.577 39.891 38.460 -0.244 0.000 1.259 150 Y HN 0.501 nan 8.280 nan 0.000 0.468 151 F N 4.305 124.480 119.950 0.375 0.000 2.654 151 F HA 0.647 5.174 4.527 0.000 0.000 0.314 151 F C -3.014 173.065 175.800 0.465 0.000 1.116 151 F CA -1.845 56.426 58.000 0.452 0.000 1.017 151 F CB 2.403 41.542 39.000 0.231 0.000 1.285 151 F HN 0.486 nan 8.300 nan 0.000 0.448 152 P HA 0.286 nan 4.420 nan 0.000 0.336 152 P C -1.009 176.245 177.300 -0.078 0.000 1.288 152 P CA -0.260 62.415 63.100 -0.708 0.000 0.766 152 P CB 1.385 32.543 31.700 -0.902 0.000 1.461 153 E N 0.027 120.052 120.200 -0.293 0.000 2.371 153 E HA 0.259 4.609 4.350 0.000 0.000 0.257 153 E C -1.802 174.675 176.600 -0.205 0.000 1.134 153 E CA -1.064 55.208 56.400 -0.213 0.000 0.919 153 E CB -0.003 29.480 29.700 -0.361 0.000 1.025 153 E HN 0.437 nan 8.360 nan 0.000 0.438 154 P HA 0.358 nan 4.420 nan 0.000 0.332 154 P C -1.130 176.038 177.300 -0.221 0.000 1.256 154 P CA -0.551 62.449 63.100 -0.167 0.000 0.819 154 P CB 1.288 32.904 31.700 -0.139 0.000 1.377 155 V N -4.526 115.258 119.914 -0.217 0.000 2.655 155 V HA 0.501 4.621 4.120 0.000 0.000 0.301 155 V C -0.623 175.379 176.094 -0.153 0.000 1.082 155 V CA -0.426 61.726 62.300 -0.247 0.000 0.899 155 V CB 0.879 32.428 31.823 -0.458 0.000 1.014 155 V HN 0.380 nan 8.190 nan 0.000 0.429 156 T N 4.578 119.053 114.554 -0.131 0.000 2.728 156 T HA 0.580 4.930 4.350 0.000 0.000 0.296 156 T C -0.069 174.562 174.700 -0.114 0.000 0.940 156 T CA -0.184 61.857 62.100 -0.098 0.000 1.013 156 T CB 1.217 70.036 68.868 -0.083 0.000 0.912 156 T HN 0.714 nan 8.240 nan 0.000 0.484 157 V N 5.143 124.996 119.914 -0.102 0.000 2.384 157 V HA 0.557 4.677 4.120 0.000 0.000 0.287 157 V C 0.632 176.630 176.094 -0.161 0.000 1.020 157 V CA -0.817 61.385 62.300 -0.162 0.000 0.850 157 V CB 1.341 33.086 31.823 -0.130 0.000 0.987 157 V HN 1.078 nan 8.190 nan 0.000 0.436 158 T N 0.520 114.926 114.554 -0.247 0.000 2.942 158 T HA 0.713 5.063 4.350 0.000 0.000 0.289 158 T C -1.219 173.265 174.700 -0.360 0.000 1.044 158 T CA -0.744 61.260 62.100 -0.160 0.000 1.023 158 T CB 1.774 70.592 68.868 -0.084 0.000 1.123 158 T HN 0.439 nan 8.240 nan 0.000 0.512 159 W N 1.043 122.328 121.300 -0.026 0.000 2.538 159 W HA 0.532 5.192 4.660 0.000 0.000 0.322 159 W C -0.048 176.464 176.519 -0.012 0.000 1.028 159 W CA -0.438 56.893 57.345 -0.022 0.000 1.228 159 W CB 0.823 30.261 29.460 -0.037 0.000 1.356 159 W HN 0.786 nan 8.180 nan 0.000 0.452 160 N N 2.267 121.062 118.700 0.158 0.000 2.738 160 N HA -0.232 4.508 4.740 0.000 0.000 0.249 160 N C 0.119 175.663 175.510 0.057 0.000 1.047 160 N CA 1.635 54.750 53.050 0.109 0.000 0.707 160 N CB -1.636 36.934 38.487 0.139 0.000 0.937 160 N HN 0.549 nan 8.380 nan 0.000 0.545 161 S N -2.785 112.922 115.700 0.011 0.000 3.635 161 S HA -0.158 4.312 4.470 0.000 0.000 0.328 161 S C 1.381 175.987 174.600 0.010 0.000 1.135 161 S CA 1.776 59.973 58.200 -0.004 0.000 0.942 161 S CB -1.575 61.626 63.200 0.002 0.000 0.930 161 S HN 1.665 nan 8.310 nan 0.000 0.512 162 G N -0.192 108.625 108.800 0.029 0.000 2.225 162 G HA2 -0.363 3.598 3.960 0.000 0.000 0.254 162 G HA3 -0.363 3.598 3.960 0.000 0.000 0.254 162 G C 0.969 175.897 174.900 0.048 0.000 0.988 162 G CA 0.972 46.095 45.100 0.037 0.000 0.625 162 G HN 1.711 nan 8.290 nan 0.000 0.527 163 S N -1.102 114.629 115.700 0.052 0.000 2.481 163 S HA 0.383 4.853 4.470 0.000 0.000 0.231 163 S C 0.878 175.511 174.600 0.055 0.000 0.996 163 S CA 1.175 59.402 58.200 0.046 0.000 0.942 163 S CB 0.293 63.520 63.200 0.045 0.000 0.768 163 S HN 0.984 nan 8.310 nan 0.000 0.520 164 L N 1.738 123.014 121.223 0.088 0.000 2.276 164 L HA 0.625 4.965 4.340 0.000 0.000 0.286 164 L C 0.720 177.638 176.870 0.080 0.000 1.024 164 L CA -0.123 54.767 54.840 0.083 0.000 0.826 164 L CB 1.523 43.664 42.059 0.136 0.000 1.211 164 L HN 0.183 nan 8.230 nan 0.000 0.422 165 S N 1.640 117.353 115.700 0.022 0.000 2.731 165 S HA 0.255 4.725 4.470 0.000 0.000 0.244 165 S C 0.748 175.319 174.600 -0.048 0.000 1.084 165 S CA 0.169 58.373 58.200 0.008 0.000 0.877 165 S CB 0.177 63.382 63.200 0.008 0.000 0.798 165 S HN 0.624 nan 8.310 nan 0.000 0.496 166 S N 0.621 116.282 115.700 -0.066 0.000 2.580 166 S HA 0.454 4.924 4.470 0.000 0.000 0.266 166 S C 1.235 175.726 174.600 -0.182 0.000 1.354 166 S CA 0.524 58.664 58.200 -0.101 0.000 1.008 166 S CB 0.336 63.489 63.200 -0.078 0.000 0.898 166 S HN 1.161 nan 8.310 nan 0.000 0.555 167 G N -0.065 108.599 108.800 -0.226 0.000 2.186 167 G HA2 -0.243 3.717 3.960 0.000 0.000 0.266 167 G HA3 -0.243 3.717 3.960 0.000 0.000 0.266 167 G C 0.050 174.636 174.900 -0.523 0.000 0.982 167 G CA 0.372 45.262 45.100 -0.350 0.000 0.670 167 G HN 0.683 nan 8.290 nan 0.000 0.533 168 V N 2.068 121.724 119.914 -0.431 0.000 2.407 168 V HA 0.612 4.732 4.120 0.000 0.000 0.278 168 V C -0.057 175.823 176.094 -0.357 0.000 1.037 168 V CA -0.835 61.234 62.300 -0.385 0.000 0.900 168 V CB 1.485 33.233 31.823 -0.125 0.000 0.983 168 V HN 0.351 nan 8.190 nan 0.000 0.459 169 H N 2.058 121.012 119.070 -0.192 0.000 2.689 169 H HA 0.504 5.060 4.556 0.000 0.000 0.346 169 H C -0.561 174.534 175.328 -0.389 0.000 1.037 169 H CA -0.675 55.160 56.048 -0.354 0.000 1.234 169 H CB 2.134 31.541 29.762 -0.592 0.000 1.572 169 H HN 0.539 nan 8.280 nan 0.000 0.524 170 T N 4.761 119.195 114.554 -0.199 0.000 2.912 170 T HA 0.282 4.632 4.350 0.000 0.000 0.326 170 T C 0.189 174.799 174.700 -0.150 0.000 1.080 170 T CA -0.620 61.422 62.100 -0.097 0.000 1.000 170 T CB -0.215 68.673 68.868 0.033 0.000 1.008 170 T HN 0.174 nan 8.240 nan 0.000 0.473 171 F N 3.296 123.316 119.950 0.116 0.000 2.563 171 F HA 0.289 4.816 4.527 0.000 0.000 0.363 171 F C -1.627 174.222 175.800 0.082 0.000 1.123 171 F CA -2.043 56.006 58.000 0.082 0.000 1.307 171 F CB -0.370 38.676 39.000 0.077 0.000 1.115 171 F HN 0.301 nan 8.300 nan 0.000 0.592 172 P HA 0.107 nan 4.420 nan 0.000 0.266 172 P C -0.713 176.698 177.300 0.186 0.000 1.195 172 P CA -0.086 63.110 63.100 0.159 0.000 0.768 172 P CB 0.492 32.266 31.700 0.123 0.000 0.838 173 A N 2.789 125.713 122.820 0.174 0.000 2.406 173 A HA 0.445 4.765 4.320 0.000 0.000 0.243 173 A C 0.049 177.765 177.584 0.221 0.000 1.082 173 A CA -0.149 52.018 52.037 0.216 0.000 0.786 173 A CB -0.042 19.093 19.000 0.224 0.000 1.029 173 A HN 0.459 nan 8.150 nan 0.000 0.495 174 V N 0.122 120.156 119.914 0.200 0.000 2.604 174 V HA 0.685 4.805 4.120 0.000 0.000 0.305 174 V C -0.467 175.670 176.094 0.073 0.000 1.043 174 V CA -1.010 61.369 62.300 0.131 0.000 0.888 174 V CB 1.214 33.074 31.823 0.062 0.000 0.995 174 V HN 0.885 nan 8.190 nan 0.000 0.429 175 L N 3.637 124.852 121.223 -0.014 0.000 2.290 175 L HA 0.659 4.999 4.340 0.000 0.000 0.284 175 L C -0.065 176.686 176.870 -0.197 0.000 1.078 175 L CA 0.203 54.872 54.840 -0.285 0.000 0.815 175 L CB 1.178 43.056 42.059 -0.301 0.000 1.162 175 L HN 0.978 nan 8.230 nan 0.000 0.435 176 Q N 3.456 123.115 119.800 -0.235 0.000 2.607 176 Q HA 0.372 4.712 4.340 0.000 0.000 0.247 176 Q C -0.172 175.728 176.000 -0.168 0.000 1.033 176 Q CA 0.163 55.875 55.803 -0.152 0.000 0.769 176 Q CB 0.489 29.163 28.738 -0.107 0.000 1.169 176 Q HN 0.784 nan 8.270 nan 0.000 0.508 177 S N 2.634 118.240 115.700 -0.156 0.000 3.356 177 S HA -0.243 4.227 4.470 0.000 0.000 0.376 177 S C -0.257 174.217 174.600 -0.210 0.000 0.924 177 S CA 0.954 59.061 58.200 -0.154 0.000 1.316 177 S CB -1.838 61.296 63.200 -0.110 0.000 0.922 177 S HN 0.918 nan 8.310 nan 0.000 0.553 178 D N -1.293 118.931 120.400 -0.295 0.000 3.099 178 D HA -0.135 4.506 4.640 0.000 0.000 0.213 178 D C -0.291 175.765 176.300 -0.408 0.000 1.121 178 D CA 1.589 55.316 54.000 -0.455 0.000 0.951 178 D CB -1.294 39.255 40.800 -0.418 0.000 1.102 178 D HN 0.837 nan 8.370 nan 0.000 0.423 179 L N 0.074 121.112 121.223 -0.310 0.000 2.493 179 L HA 0.469 4.809 4.340 0.000 0.000 0.265 179 L C -0.692 175.970 176.870 -0.346 0.000 0.954 179 L CA -1.028 53.693 54.840 -0.198 0.000 0.844 179 L CB 1.467 43.453 42.059 -0.121 0.000 1.302 179 L HN -0.127 nan 8.230 nan 0.000 0.405 180 Y N 0.663 120.764 120.300 -0.332 0.000 2.376 180 Y HA 0.616 5.166 4.550 0.000 0.000 0.325 180 Y C 0.386 175.912 175.900 -0.623 0.000 1.199 180 Y CA -0.231 57.518 58.100 -0.585 0.000 1.206 180 Y CB 2.122 39.982 38.460 -1.000 0.000 1.229 180 Y HN 0.371 nan 8.280 nan 0.000 0.480 181 T N 4.018 118.505 114.554 -0.112 0.000 2.952 181 T HA 0.662 5.012 4.350 0.000 0.000 0.305 181 T C -1.556 173.237 174.700 0.154 0.000 1.064 181 T CA -0.730 61.388 62.100 0.029 0.000 1.008 181 T CB 1.274 70.164 68.868 0.037 0.000 1.078 181 T HN 0.507 nan 8.240 nan 0.000 0.459 182 L N -0.602 120.762 121.223 0.236 0.000 2.671 182 L HA 1.000 5.340 4.340 0.000 0.000 0.259 182 L C -1.046 175.977 176.870 0.255 0.000 1.021 182 L CA -0.711 54.283 54.840 0.257 0.000 0.871 182 L CB 1.739 43.977 42.059 0.299 0.000 1.472 182 L HN 0.514 nan 8.230 nan 0.000 0.410 183 S N 0.069 115.958 115.700 0.315 0.000 2.548 183 S HA 0.837 5.307 4.470 0.000 0.000 0.286 183 S C -1.045 173.829 174.600 0.456 0.000 1.098 183 S CA -0.614 57.790 58.200 0.341 0.000 0.930 183 S CB 1.790 65.166 63.200 0.294 0.000 1.070 183 S HN 0.914 nan 8.310 nan 0.000 0.480 184 S N 1.356 117.293 115.700 0.396 0.000 2.536 184 S HA 0.776 5.246 4.470 0.000 0.000 0.298 184 S C -0.770 174.089 174.600 0.431 0.000 1.083 184 S CA -0.528 57.909 58.200 0.394 0.000 0.995 184 S CB 1.212 64.675 63.200 0.438 0.000 1.058 184 S HN 0.794 nan 8.310 nan 0.000 0.488 185 S N 3.160 118.988 115.700 0.214 0.000 2.532 185 S HA 0.751 5.221 4.470 0.000 0.000 0.299 185 S C -1.006 173.350 174.600 -0.407 0.000 1.105 185 S CA -0.601 57.598 58.200 -0.001 0.000 1.018 185 S CB 1.407 64.705 63.200 0.163 0.000 1.021 185 S HN 0.915 nan 8.310 nan 0.000 0.483 186 V N 3.088 122.543 119.914 -0.766 0.000 2.769 186 V HA 0.847 4.967 4.120 0.000 0.000 0.312 186 V C -0.951 174.768 176.094 -0.624 0.000 1.061 186 V CA -0.089 61.633 62.300 -0.964 0.000 0.931 186 V CB 2.345 33.107 31.823 -1.768 0.000 1.010 186 V HN 1.094 nan 8.190 nan 0.000 0.433 187 T N 5.510 119.779 114.554 -0.475 0.000 2.881 187 T HA 0.637 4.987 4.350 0.000 0.000 0.291 187 T C -0.702 173.845 174.700 -0.255 0.000 0.990 187 T CA -0.279 61.625 62.100 -0.328 0.000 0.976 187 T CB 1.280 70.001 68.868 -0.245 0.000 0.970 187 T HN 1.069 nan 8.240 nan 0.000 0.438 188 V N 1.614 121.397 119.914 -0.217 0.000 3.126 188 V HA 0.845 4.965 4.120 0.000 0.000 0.314 188 V C -3.093 172.959 176.094 -0.070 0.000 1.138 188 V CA -3.470 58.754 62.300 -0.128 0.000 1.034 188 V CB 1.709 33.470 31.823 -0.103 0.000 1.075 188 V HN 0.451 nan 8.190 nan 0.000 0.442 189 P HA 0.209 nan 4.420 nan 0.000 0.271 189 P C 1.019 178.344 177.300 0.043 0.000 1.216 189 P CA 0.450 63.551 63.100 0.002 0.000 0.771 189 P CB 1.040 32.745 31.700 0.009 0.000 0.864 190 S N 2.274 118.003 115.700 0.048 0.000 2.372 190 S HA -0.264 4.206 4.470 0.000 0.000 0.227 190 S C 1.950 176.626 174.600 0.126 0.000 1.044 190 S CA 2.060 60.321 58.200 0.101 0.000 1.050 190 S CB -1.781 61.465 63.200 0.076 0.000 0.901 190 S HN 0.569 nan 8.310 nan 0.000 0.447 191 S N 2.889 118.635 115.700 0.078 0.000 2.387 191 S HA -0.193 4.277 4.470 0.000 0.000 0.230 191 S C 2.067 176.714 174.600 0.078 0.000 1.035 191 S CA 1.608 59.846 58.200 0.064 0.000 1.014 191 S CB -1.331 61.892 63.200 0.039 0.000 0.836 191 S HN 0.912 nan 8.310 nan 0.000 0.466 192 S N -1.038 114.720 115.700 0.097 0.000 2.474 192 S HA 0.014 4.484 4.470 0.000 0.000 0.235 192 S C 0.097 174.811 174.600 0.191 0.000 0.997 192 S CA -0.057 58.210 58.200 0.111 0.000 0.949 192 S CB -0.572 62.683 63.200 0.092 0.000 0.766 192 S HN 0.778 nan 8.310 nan 0.000 0.517 193 W N 2.578 123.876 121.300 -0.003 0.000 2.702 193 W HA 0.573 5.233 4.660 0.000 0.000 0.331 193 W C -2.578 173.945 176.519 0.006 0.000 1.049 193 W CA -2.136 55.211 57.345 0.003 0.000 1.230 193 W CB 1.776 31.235 29.460 -0.002 0.000 1.408 193 W HN -0.154 nan 8.180 nan 0.000 0.492 194 P HA -0.018 nan 4.420 nan 0.000 0.256 194 P C 1.195 178.339 177.300 -0.261 0.000 1.384 194 P CA 0.557 63.133 63.100 -0.873 0.000 0.879 194 P CB 0.544 31.556 31.700 -1.146 0.000 1.403 195 S N 0.870 116.495 115.700 -0.124 0.000 2.368 195 S HA -0.177 4.293 4.470 0.000 0.000 0.226 195 S C 0.766 175.364 174.600 -0.003 0.000 1.044 195 S CA 1.168 59.340 58.200 -0.048 0.000 1.062 195 S CB -0.476 62.719 63.200 -0.009 0.000 0.931 195 S HN 0.325 nan 8.310 nan 0.000 0.440 196 E N 0.956 121.187 120.200 0.053 0.000 2.191 196 E HA 0.369 4.719 4.350 0.000 0.000 0.278 196 E C -0.596 176.087 176.600 0.138 0.000 0.972 196 E CA -0.411 56.038 56.400 0.082 0.000 0.804 196 E CB 1.567 31.322 29.700 0.091 0.000 1.110 196 E HN 0.110 nan 8.360 nan 0.000 0.394 197 T N 1.387 116.014 114.554 0.121 0.000 2.900 197 T HA 0.186 4.536 4.350 0.000 0.000 0.307 197 T C -0.582 174.256 174.700 0.230 0.000 1.065 197 T CA -0.086 62.114 62.100 0.167 0.000 1.105 197 T CB 0.403 69.339 68.868 0.114 0.000 0.979 197 T HN 0.107 nan 8.240 nan 0.000 0.544 198 V N 4.242 124.338 119.914 0.304 0.000 2.509 198 V HA 0.386 4.506 4.120 0.000 0.000 0.289 198 V C -0.221 176.078 176.094 0.341 0.000 1.026 198 V CA -0.728 61.758 62.300 0.310 0.000 0.872 198 V CB 1.996 33.971 31.823 0.252 0.000 1.017 198 V HN 1.020 nan 8.190 nan 0.000 0.436 199 T N 3.159 117.888 114.554 0.291 0.000 2.863 199 T HA 0.438 4.788 4.350 0.000 0.000 0.285 199 T C -0.283 174.389 174.700 -0.047 0.000 1.009 199 T CA -0.486 61.705 62.100 0.152 0.000 0.989 199 T CB 1.596 70.504 68.868 0.066 0.000 1.004 199 T HN 0.874 nan 8.240 nan 0.000 0.455 200 c N 2.951 121.312 118.600 -0.397 0.000 2.281 200 c HA 0.710 5.280 4.570 0.000 0.000 0.325 200 c C -0.262 173.514 174.090 -0.523 0.000 1.282 200 c CA -1.139 54.580 56.329 -1.018 0.000 1.640 200 c CB -1.310 40.236 42.510 -1.607 0.000 2.288 200 c HN 0.885 nan 8.230 nan 0.000 0.507 201 N N 2.683 121.111 118.700 -0.454 0.000 2.425 201 N HA 0.560 5.300 4.740 0.000 0.000 0.268 201 N C -1.013 174.341 175.510 -0.260 0.000 0.991 201 N CA -0.523 52.369 53.050 -0.264 0.000 0.931 201 N CB 1.755 40.136 38.487 -0.178 0.000 1.130 201 N HN 0.615 nan 8.380 nan 0.000 0.493 202 V N 1.382 121.175 119.914 -0.202 0.000 2.350 202 V HA 0.672 4.792 4.120 0.000 0.000 0.285 202 V C -0.175 175.842 176.094 -0.129 0.000 1.014 202 V CA -0.840 61.353 62.300 -0.177 0.000 0.831 202 V CB 0.875 32.593 31.823 -0.175 0.000 1.000 202 V HN 0.810 nan 8.190 nan 0.000 0.433 203 A N 3.640 126.389 122.820 -0.119 0.000 2.292 203 A HA 0.641 4.961 4.320 0.000 0.000 0.319 203 A C -0.349 177.189 177.584 -0.077 0.000 1.206 203 A CA -0.428 51.556 52.037 -0.087 0.000 0.835 203 A CB 0.436 19.384 19.000 -0.088 0.000 1.164 203 A HN 0.933 nan 8.150 nan 0.000 0.505 204 H N 4.789 123.763 119.070 -0.161 0.000 2.645 204 H HA 0.275 4.831 4.556 0.000 0.000 0.257 204 H C -2.305 172.954 175.328 -0.116 0.000 1.269 204 H CA -1.729 54.208 56.048 -0.185 0.000 1.409 204 H CB 1.474 31.117 29.762 -0.197 0.000 1.434 204 H HN 0.371 nan 8.280 nan 0.000 0.505 205 P HA -0.199 nan 4.420 nan 0.000 0.216 205 P C 1.387 178.521 177.300 -0.277 0.000 1.154 205 P CA 2.153 65.099 63.100 -0.256 0.000 0.865 205 P CB 0.192 31.761 31.700 -0.218 0.000 0.789 206 A N -0.470 122.061 122.820 -0.482 0.000 2.019 206 A HA -0.145 4.175 4.320 0.000 0.000 0.219 206 A C 1.991 179.522 177.584 -0.087 0.000 1.164 206 A CA 2.094 53.964 52.037 -0.279 0.000 0.644 206 A CB -1.193 17.631 19.000 -0.293 0.000 0.805 206 A HN 0.367 nan 8.150 nan 0.000 0.449 207 S N -2.408 113.279 115.700 -0.023 0.000 2.593 207 S HA 0.311 4.781 4.470 0.000 0.000 0.236 207 S C 0.514 175.151 174.600 0.062 0.000 0.991 207 S CA 0.611 58.888 58.200 0.129 0.000 0.963 207 S CB -0.207 63.184 63.200 0.318 0.000 0.865 207 S HN 0.569 nan 8.310 nan 0.000 0.488 208 S N 1.806 117.504 115.700 -0.003 0.000 3.521 208 S HA -0.152 4.318 4.470 0.000 0.000 0.362 208 S C 0.501 175.104 174.600 0.005 0.000 1.044 208 S CA 1.128 59.322 58.200 -0.010 0.000 1.091 208 S CB -2.315 60.883 63.200 -0.004 0.000 0.908 208 S HN 1.131 nan 8.310 nan 0.000 0.473 209 T N -1.549 113.019 114.554 0.024 0.000 2.940 209 T HA 0.756 5.106 4.350 0.000 0.000 0.288 209 T C -0.766 173.931 174.700 -0.005 0.000 1.033 209 T CA -0.863 61.248 62.100 0.019 0.000 1.033 209 T CB 2.397 71.288 68.868 0.039 0.000 1.079 209 T HN 0.307 nan 8.240 nan 0.000 0.496 210 K N 1.284 121.671 120.400 -0.022 0.000 2.616 210 K HA 0.541 4.861 4.320 0.000 0.000 0.255 210 K C -1.439 175.132 176.600 -0.049 0.000 0.995 210 K CA -0.792 55.469 56.287 -0.043 0.000 0.860 210 K CB 1.781 34.255 32.500 -0.043 0.000 1.264 210 K HN 0.831 nan 8.250 nan 0.000 0.451 211 V N -0.470 119.403 119.914 -0.068 0.000 2.914 211 V HA 0.697 4.817 4.120 0.000 0.000 0.314 211 V C -1.125 174.915 176.094 -0.089 0.000 1.084 211 V CA -0.706 61.553 62.300 -0.068 0.000 0.963 211 V CB 2.043 33.824 31.823 -0.069 0.000 1.025 211 V HN 0.706 nan 8.190 nan 0.000 0.432 212 D N 1.649 122.007 120.400 -0.070 0.000 2.340 212 D HA 0.819 5.459 4.640 0.000 0.000 0.243 212 D C -0.825 175.439 176.300 -0.060 0.000 0.988 212 D CA -0.319 53.634 54.000 -0.078 0.000 0.959 212 D CB 1.783 42.554 40.800 -0.048 0.000 1.226 212 D HN 0.781 nan 8.370 nan 0.000 0.509 213 K N 0.845 121.208 120.400 -0.062 0.000 2.656 213 K HA 0.229 4.549 4.320 0.000 0.000 0.253 213 K C -1.492 175.128 176.600 0.034 0.000 1.002 213 K CA -0.578 55.702 56.287 -0.012 0.000 0.880 213 K CB 0.969 33.453 32.500 -0.026 0.000 1.232 213 K HN 0.266 nan 8.250 nan 0.000 0.456 214 K N 4.812 125.258 120.400 0.077 0.000 2.298 214 K HA 0.296 4.616 4.320 0.000 0.000 0.280 214 K C -0.326 176.391 176.600 0.195 0.000 1.032 214 K CA -0.524 55.844 56.287 0.134 0.000 0.958 214 K CB 0.538 33.106 32.500 0.113 0.000 0.978 214 K HN 0.522 nan 8.250 nan 0.000 0.472 215 I N 6.679 127.425 120.570 0.293 0.000 2.310 215 I HA 0.102 4.272 4.170 0.000 0.000 0.287 215 I C 0.158 176.605 176.117 0.549 0.000 1.073 215 I CA -0.545 60.973 61.300 0.364 0.000 1.216 215 I CB 0.279 38.478 38.000 0.333 0.000 1.415 215 I HN 0.351 nan 8.210 nan 0.000 0.480 216 V N 5.476 125.623 119.914 0.389 0.000 2.975 216 V HA 0.734 4.854 4.120 0.000 0.000 0.318 216 V C -2.459 173.810 176.094 0.292 0.000 1.077 216 V CA -2.305 60.157 62.300 0.270 0.000 1.000 216 V CB 1.288 33.167 31.823 0.094 0.000 1.066 216 V HN 0.387 nan 8.190 nan 0.000 0.452 217 P HA 0.185 nan 4.420 nan 0.000 0.270 217 P C -0.625 176.738 177.300 0.106 0.000 1.221 217 P CA 0.018 63.151 63.100 0.055 0.000 0.788 217 P CB 0.236 31.825 31.700 -0.185 0.000 0.904 218 R N 2.186 122.759 120.500 0.121 0.000 2.298 218 R HA 0.097 4.437 4.340 0.000 0.000 0.310 218 R C 0.603 176.932 176.300 0.048 0.000 1.068 218 R CA -0.392 55.761 56.100 0.088 0.000 0.957 218 R CB -0.024 30.329 30.300 0.089 0.000 1.003 218 R HN 0.614 nan 8.270 nan 0.000 0.454 219 D N 0.000 120.423 120.400 0.038 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.013 54.000 0.021 0.000 0.868 219 D CB 0.000 40.813 40.800 0.021 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683