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 1r3i_1_H 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 0.000 175.995 176.000 -0.009 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 2 V N 3.636 123.548 119.914 -0.004 0.000 2.613 2 V HA -0.208 3.912 4.120 0.000 0.000 0.289 2 V C 1.650 177.739 176.094 -0.008 0.000 0.985 2 V CA 1.360 63.662 62.300 0.002 0.000 1.181 2 V CB -0.658 31.166 31.823 0.002 0.000 0.883 2 V HN 0.728 nan 8.190 nan 0.000 0.465 3 Q N 3.636 123.436 119.800 0.000 0.000 2.172 3 Q HA 0.004 4.344 4.340 0.000 0.000 0.200 3 Q C -0.211 175.770 176.000 -0.032 0.000 0.964 3 Q CA 0.771 56.565 55.803 -0.015 0.000 0.855 3 Q CB 0.158 28.900 28.738 0.006 0.000 0.918 3 Q HN 0.525 nan 8.270 nan 0.000 0.444 4 L N 1.250 122.459 121.223 -0.023 0.000 2.372 4 L HA 0.274 4.614 4.340 0.000 0.000 0.274 4 L C -0.924 175.929 176.870 -0.027 0.000 0.988 4 L CA 0.015 54.827 54.840 -0.048 0.000 0.833 4 L CB 1.947 43.964 42.059 -0.071 0.000 1.236 4 L HN -0.030 nan 8.230 nan 0.000 0.410 5 Q N 3.756 123.533 119.800 -0.038 0.000 2.340 5 Q HA 0.533 4.873 4.340 0.000 0.000 0.259 5 Q C -0.960 175.032 176.000 -0.014 0.000 0.964 5 Q CA -0.422 55.370 55.803 -0.019 0.000 0.900 5 Q CB 1.970 30.695 28.738 -0.022 0.000 1.228 5 Q HN 0.516 nan 8.270 nan 0.000 0.449 6 Q N 2.465 122.271 119.800 0.009 0.000 2.377 6 Q HA 0.491 4.831 4.340 0.000 0.000 0.271 6 Q C -2.405 173.609 176.000 0.024 0.000 1.077 6 Q CA -2.216 53.606 55.803 0.032 0.000 0.820 6 Q CB 1.587 30.361 28.738 0.060 0.000 1.347 6 Q HN 0.366 nan 8.270 nan 0.000 0.444 7 P HA 0.010 nan 4.420 nan 0.000 0.271 7 P C 0.546 177.840 177.300 -0.009 0.000 1.218 7 P CA 0.044 63.148 63.100 0.007 0.000 0.780 7 P CB 0.659 32.368 31.700 0.015 0.000 0.901 8 G N 1.380 110.157 108.800 -0.037 0.000 2.432 8 G HA2 0.177 4.137 3.960 0.000 0.000 0.219 8 G HA3 0.177 4.137 3.960 0.000 0.000 0.219 8 G C 0.352 175.203 174.900 -0.082 0.000 1.135 8 G CA 0.955 46.017 45.100 -0.064 0.000 0.767 8 G HN 0.806 nan 8.290 nan 0.000 0.550 9 A N -1.385 121.386 122.820 -0.082 0.000 2.610 9 A HA 0.713 5.033 4.320 0.000 0.000 0.291 9 A C -1.740 175.807 177.584 -0.062 0.000 1.086 9 A CA -0.647 51.336 52.037 -0.090 0.000 0.677 9 A CB 1.498 20.401 19.000 -0.161 0.000 1.278 9 A HN -0.011 nan 8.150 nan 0.000 0.414 10 E N 0.200 120.371 120.200 -0.048 0.000 2.311 10 E HA 0.411 4.761 4.350 0.000 0.000 0.281 10 E C -1.957 174.631 176.600 -0.020 0.000 0.905 10 E CA -0.534 55.849 56.400 -0.027 0.000 0.778 10 E CB 2.113 31.804 29.700 -0.015 0.000 1.240 10 E HN 0.593 nan 8.360 nan 0.000 0.410 11 L N 2.865 124.085 121.223 -0.004 0.000 2.295 11 L HA 0.548 4.888 4.340 0.000 0.000 0.285 11 L C -1.205 175.691 176.870 0.043 0.000 1.035 11 L CA -0.616 54.240 54.840 0.027 0.000 0.806 11 L CB 1.491 43.589 42.059 0.064 0.000 1.214 11 L HN 0.294 nan 8.230 nan 0.000 0.426 12 V N 4.761 124.709 119.914 0.056 0.000 2.709 12 V HA 0.459 4.579 4.120 0.000 0.000 0.308 12 V C -0.294 175.836 176.094 0.061 0.000 1.062 12 V CA -1.036 61.291 62.300 0.044 0.000 0.901 12 V CB 1.966 33.802 31.823 0.021 0.000 1.003 12 V HN 0.665 nan 8.190 nan 0.000 0.425 13 K N 5.250 125.679 120.400 0.049 0.000 2.218 13 K HA 0.358 4.678 4.320 0.000 0.000 0.276 13 K C -2.447 174.174 176.600 0.035 0.000 1.022 13 K CA -1.515 54.801 56.287 0.048 0.000 0.946 13 K CB 0.855 33.377 32.500 0.036 0.000 1.000 13 K HN 0.419 nan 8.250 nan 0.000 0.468 14 P HA -0.161 nan 4.420 nan 0.000 0.263 14 P C 0.644 177.954 177.300 0.016 0.000 1.175 14 P CA 0.965 64.082 63.100 0.029 0.000 0.761 14 P CB 0.628 32.345 31.700 0.029 0.000 0.794 15 G N 1.560 110.366 108.800 0.010 0.000 2.299 15 G HA2 -0.226 3.734 3.960 0.000 0.000 0.237 15 G HA3 -0.226 3.734 3.960 0.000 0.000 0.237 15 G C 0.480 175.377 174.900 -0.006 0.000 1.027 15 G CA 0.274 45.374 45.100 0.001 0.000 0.619 15 G HN 0.884 nan 8.290 nan 0.000 0.513 16 A N -0.021 122.797 122.820 -0.003 0.000 2.251 16 A HA 0.854 5.174 4.320 0.000 0.000 0.278 16 A C 0.825 178.396 177.584 -0.022 0.000 1.206 16 A CA 1.181 53.211 52.037 -0.010 0.000 0.822 16 A CB 0.563 19.561 19.000 -0.002 0.000 1.187 16 A HN 2.120 nan 8.150 nan 0.000 0.504 17 S N -2.041 113.639 115.700 -0.033 0.000 2.595 17 S HA 0.697 5.167 4.470 0.000 0.000 0.281 17 S C -0.981 173.585 174.600 -0.058 0.000 1.117 17 S CA -0.322 57.846 58.200 -0.053 0.000 0.873 17 S CB 1.243 64.406 63.200 -0.063 0.000 1.108 17 S HN 1.927 nan 8.310 nan 0.000 0.477 18 V N 0.764 120.629 119.914 -0.082 0.000 3.007 18 V HA 0.725 4.846 4.120 0.000 0.000 0.311 18 V C -1.517 174.510 176.094 -0.111 0.000 1.120 18 V CA -0.820 61.431 62.300 -0.081 0.000 0.980 18 V CB 2.146 33.925 31.823 -0.072 0.000 1.033 18 V HN 1.099 nan 8.190 nan 0.000 0.429 19 K N 5.833 126.184 120.400 -0.082 0.000 2.449 19 K HA 0.551 4.871 4.320 0.000 0.000 0.257 19 K C -1.086 175.498 176.600 -0.025 0.000 0.989 19 K CA -0.575 55.667 56.287 -0.075 0.000 0.916 19 K CB 0.893 33.360 32.500 -0.055 0.000 1.136 19 K HN 0.717 nan 8.250 nan 0.000 0.439 20 L N 2.800 123.959 121.223 -0.107 0.000 2.417 20 L HA 0.265 4.605 4.340 0.000 0.000 0.268 20 L C 0.536 177.455 176.870 0.081 0.000 1.158 20 L CA -0.364 54.449 54.840 -0.046 0.000 0.819 20 L CB 1.315 43.282 42.059 -0.153 0.000 1.112 20 L HN 0.699 nan 8.230 nan 0.000 0.458 21 S N 0.714 116.508 115.700 0.157 0.000 2.638 21 S HA 0.648 5.118 4.470 0.000 0.000 0.302 21 S C -0.818 173.857 174.600 0.125 0.000 1.096 21 S CA -0.834 57.411 58.200 0.075 0.000 0.953 21 S CB 2.084 65.316 63.200 0.053 0.000 1.107 21 S HN 0.741 nan 8.310 nan 0.000 0.503 22 C N 1.523 120.789 119.300 -0.057 0.000 2.789 22 C HA 0.795 5.255 4.460 0.000 0.000 0.367 22 C C -0.197 174.687 174.990 -0.176 0.000 1.062 22 C CA 0.035 59.004 59.018 -0.082 0.000 1.297 22 C CB -0.184 27.460 27.740 -0.159 0.000 1.794 22 C HN 1.276 nan 8.230 nan 0.000 0.474 23 K N 3.378 123.700 120.400 -0.129 0.000 2.253 23 K HA 0.837 5.157 4.320 0.000 0.000 0.277 23 K C 0.167 176.708 176.600 -0.100 0.000 1.053 23 K CA 0.388 56.603 56.287 -0.119 0.000 0.892 23 K CB 1.212 33.666 32.500 -0.077 0.000 1.102 23 K HN 1.663 nan 8.250 nan 0.000 0.469 24 A N 1.631 124.388 122.820 -0.105 0.000 2.282 24 A HA 0.847 5.167 4.320 0.000 0.000 0.319 24 A C 0.487 178.023 177.584 -0.080 0.000 1.121 24 A CA 0.268 52.249 52.037 -0.092 0.000 0.836 24 A CB 0.536 19.477 19.000 -0.099 0.000 1.146 24 A HN 1.692 nan 8.150 nan 0.000 0.494 25 S N -0.687 114.967 115.700 -0.077 0.000 2.790 25 S HA 0.893 5.363 4.470 0.000 0.000 0.292 25 S C 0.274 174.813 174.600 -0.101 0.000 1.197 25 S CA 0.187 58.334 58.200 -0.087 0.000 0.851 25 S CB 0.561 63.716 63.200 -0.075 0.000 1.217 25 S HN 2.763 nan 8.310 nan 0.000 0.526 26 G N -0.140 108.574 108.800 -0.144 0.000 2.693 26 G HA2 -0.128 3.832 3.960 0.000 0.000 0.226 26 G HA3 -0.128 3.832 3.960 0.000 0.000 0.226 26 G C -0.848 173.906 174.900 -0.244 0.000 1.354 26 G CA -0.302 44.679 45.100 -0.198 0.000 0.873 26 G HN 1.084 nan 8.290 nan 0.000 0.562 27 Y N 1.280 121.490 120.300 -0.149 0.000 2.497 27 Y HA 0.438 4.988 4.550 0.000 0.000 0.334 27 Y C 1.475 177.073 175.900 -0.504 0.000 1.199 27 Y CA 0.920 58.813 58.100 -0.344 0.000 1.425 27 Y CB 1.062 39.313 38.460 -0.349 0.000 1.291 27 Y HN 0.784 nan 8.280 nan 0.000 0.562 28 T N 0.766 115.021 114.554 -0.498 0.000 2.848 28 T HA 0.731 5.081 4.350 0.000 0.000 0.285 28 T C -1.048 173.277 174.700 -0.626 0.000 0.995 28 T CA -0.869 60.969 62.100 -0.436 0.000 0.970 28 T CB 0.875 69.622 68.868 -0.201 0.000 0.976 28 T HN 0.271 nan 8.240 nan 0.000 0.441 29 F N 0.365 120.338 119.950 0.037 0.000 2.593 29 F HA 0.592 5.119 4.527 0.000 0.000 0.320 29 F C 1.853 177.651 175.800 -0.004 0.000 1.060 29 F CA -1.410 56.602 58.000 0.021 0.000 0.940 29 F CB 1.800 40.811 39.000 0.019 0.000 1.268 29 F HN 0.639 nan 8.300 nan 0.000 0.475 30 T N -0.697 113.975 114.554 0.196 0.000 2.977 30 T HA -0.118 4.232 4.350 0.000 0.000 0.271 30 T C 1.530 176.260 174.700 0.050 0.000 1.105 30 T CA 1.860 64.009 62.100 0.082 0.000 1.116 30 T CB -0.354 68.558 68.868 0.074 0.000 0.878 30 T HN 0.562 nan 8.240 nan 0.000 0.509 31 S N 0.033 115.806 115.700 0.122 0.000 2.605 31 S HA 0.175 4.645 4.470 0.000 0.000 0.217 31 S C 0.047 174.750 174.600 0.172 0.000 0.958 31 S CA -0.653 57.623 58.200 0.127 0.000 0.919 31 S CB 0.006 63.281 63.200 0.125 0.000 0.780 31 S HN 0.358 nan 8.310 nan 0.000 0.507 32 D N 1.555 122.022 120.400 0.111 0.000 2.345 32 D HA 0.318 4.959 4.640 0.000 0.000 0.247 32 D C -0.979 175.311 176.300 -0.015 0.000 1.108 32 D CA 0.125 54.205 54.000 0.133 0.000 0.894 32 D CB 0.564 41.419 40.800 0.093 0.000 1.203 32 D HN 0.390 nan 8.370 nan 0.000 0.430 33 W N 1.382 122.697 121.300 0.026 0.000 2.702 33 W HA 0.406 5.066 4.660 0.000 0.000 0.331 33 W C -0.357 176.111 176.519 -0.084 0.000 1.049 33 W CA -0.724 56.598 57.345 -0.038 0.000 1.230 33 W CB 1.134 30.571 29.460 -0.039 0.000 1.408 33 W HN 0.051 nan 8.180 nan 0.000 0.492 34 I N 4.076 124.648 120.570 0.005 0.000 2.354 34 I HA 0.242 4.412 4.170 0.000 0.000 0.292 34 I C 0.262 176.229 176.117 -0.250 0.000 0.989 34 I CA -0.910 60.312 61.300 -0.130 0.000 1.188 34 I CB 0.603 38.510 38.000 -0.155 0.000 1.342 34 I HN 0.441 nan 8.210 nan 0.000 0.457 35 H N 4.311 123.185 119.070 -0.326 0.000 2.567 35 H HA 0.379 4.935 4.556 0.000 0.000 0.345 35 H C -1.333 173.648 175.328 -0.577 0.000 1.169 35 H CA -0.335 55.536 56.048 -0.294 0.000 1.227 35 H CB 2.071 31.574 29.762 -0.432 0.000 1.607 35 H HN 0.472 nan 8.280 nan 0.000 0.534 36 W N 0.795 122.008 121.300 -0.145 0.000 2.739 36 W HA 0.466 5.126 4.660 0.000 0.000 0.331 36 W C -0.992 175.502 176.519 -0.042 0.000 1.049 36 W CA -0.488 56.810 57.345 -0.079 0.000 1.234 36 W CB 1.581 30.998 29.460 -0.073 0.000 1.404 36 W HN 0.133 nan 8.180 nan 0.000 0.477 37 V N 3.046 123.164 119.914 0.340 0.000 2.588 37 V HA 0.434 4.554 4.120 0.000 0.000 0.304 37 V C -0.423 175.916 176.094 0.408 0.000 1.042 37 V CA -1.571 60.961 62.300 0.387 0.000 0.877 37 V CB 1.767 33.904 31.823 0.522 0.000 0.996 37 V HN 0.426 nan 8.190 nan 0.000 0.425 38 K N 3.818 124.385 120.400 0.278 0.000 2.213 38 K HA 0.601 4.921 4.320 0.000 0.000 0.270 38 K C -0.745 175.888 176.600 0.054 0.000 1.002 38 K CA -0.501 55.806 56.287 0.034 0.000 0.868 38 K CB 1.397 33.910 32.500 0.020 0.000 1.093 38 K HN 0.794 nan 8.250 nan 0.000 0.454 39 Q N 4.972 124.743 119.800 -0.048 0.000 2.337 39 Q HA 0.252 4.592 4.340 0.000 0.000 0.264 39 Q C -1.199 174.761 176.000 -0.066 0.000 1.007 39 Q CA -0.737 55.089 55.803 0.039 0.000 0.727 39 Q CB 1.192 30.040 28.738 0.183 0.000 1.256 39 Q HN 0.580 nan 8.270 nan 0.000 0.467 40 R N 3.610 124.083 120.500 -0.044 0.000 2.539 40 R HA 0.336 4.676 4.340 0.000 0.000 0.275 40 R C -2.142 174.083 176.300 -0.126 0.000 1.077 40 R CA -1.642 54.388 56.100 -0.118 0.000 1.097 40 R CB 0.352 30.560 30.300 -0.153 0.000 1.018 40 R HN 0.511 nan 8.270 nan 0.000 0.483 41 P HA -0.126 nan 4.420 nan 0.000 0.261 41 P C 0.448 177.673 177.300 -0.125 0.000 1.183 41 P CA 0.886 63.928 63.100 -0.096 0.000 0.761 41 P CB 0.513 32.168 31.700 -0.074 0.000 0.785 42 G N 1.584 110.379 108.800 -0.009 0.000 2.184 42 G HA2 -0.225 3.735 3.960 0.000 0.000 0.264 42 G HA3 -0.225 3.735 3.960 0.000 0.000 0.264 42 G C 0.168 175.230 174.900 0.270 0.000 0.975 42 G CA 0.256 45.405 45.100 0.082 0.000 0.642 42 G HN 0.761 nan 8.290 nan 0.000 0.536 43 H N -0.756 118.331 119.070 0.028 0.000 2.960 43 H HA 0.591 5.147 4.556 0.000 0.000 0.302 43 H C 1.187 176.539 175.328 0.039 0.000 1.515 43 H CA -0.940 55.128 56.048 0.033 0.000 1.431 43 H CB 1.213 30.996 29.762 0.035 0.000 1.890 43 H HN 0.289 nan 8.280 nan 0.000 0.762 44 G N -0.037 108.869 108.800 0.177 0.000 2.510 44 G HA2 0.404 4.364 3.960 0.000 0.000 0.280 44 G HA3 0.404 4.364 3.960 0.000 0.000 0.280 44 G C -0.739 174.248 174.900 0.145 0.000 1.386 44 G CA -0.705 44.466 45.100 0.119 0.000 1.047 44 G HN 0.313 nan 8.290 nan 0.000 0.527 45 L N 0.305 121.617 121.223 0.149 0.000 2.264 45 L HA 0.411 4.751 4.340 0.000 0.000 0.289 45 L C 0.128 177.149 176.870 0.252 0.000 1.044 45 L CA -0.259 54.710 54.840 0.216 0.000 0.807 45 L CB 1.408 43.607 42.059 0.234 0.000 1.192 45 L HN 0.544 nan 8.230 nan 0.000 0.425 46 E N 3.002 123.364 120.200 0.271 0.000 2.165 46 E HA 0.138 4.488 4.350 0.000 0.000 0.266 46 E C -1.421 175.399 176.600 0.366 0.000 0.889 46 E CA -0.848 55.724 56.400 0.286 0.000 0.756 46 E CB 1.280 31.110 29.700 0.216 0.000 1.131 46 E HN 0.479 nan 8.360 nan 0.000 0.411 47 W N 6.614 128.052 121.300 0.230 0.000 2.303 47 W HA 0.201 4.861 4.660 0.000 0.000 0.318 47 W C -0.049 176.618 176.519 0.247 0.000 1.362 47 W CA -0.087 57.411 57.345 0.254 0.000 1.234 47 W CB 0.457 30.062 29.460 0.241 0.000 1.248 47 W HN 0.653 nan 8.180 nan 0.000 0.546 48 I N 4.359 124.698 120.570 -0.386 0.000 2.681 48 I HA 0.384 4.554 4.170 0.000 0.000 0.247 48 I C 1.421 177.042 176.117 -0.828 0.000 1.091 48 I CA 0.733 61.838 61.300 -0.325 0.000 1.442 48 I CB -0.524 37.447 38.000 -0.049 0.000 1.219 48 I HN 0.531 nan 8.210 nan 0.000 0.451 49 G N 0.537 108.587 108.800 -1.250 0.000 2.428 49 G HA2 0.472 4.432 3.960 0.000 0.000 0.304 49 G HA3 0.472 4.432 3.960 0.000 0.000 0.304 49 G C -1.897 172.638 174.900 -0.609 0.000 1.303 49 G CA -0.451 43.897 45.100 -1.254 0.000 0.825 49 G HN 0.248 nan 8.290 nan 0.000 0.484 50 E N -1.518 118.545 120.200 -0.228 0.000 2.449 50 E HA 0.783 5.133 4.350 0.000 0.000 0.278 50 E C -1.703 174.927 176.600 0.050 0.000 0.992 50 E CA -1.019 55.365 56.400 -0.026 0.000 0.807 50 E CB 2.834 32.585 29.700 0.085 0.000 1.350 50 E HN 0.792 nan 8.360 nan 0.000 0.462 51 I N 1.062 121.703 120.570 0.118 0.000 2.841 51 I HA 0.455 4.625 4.170 0.000 0.000 0.298 51 I C -1.755 174.262 176.117 -0.166 0.000 1.304 51 I CA -1.149 60.176 61.300 0.041 0.000 1.019 51 I CB 2.167 40.180 38.000 0.023 0.000 1.282 51 I HN 0.774 nan 8.210 nan 0.000 0.432 52 I N 8.706 128.975 120.570 -0.501 0.000 2.371 52 I HA 0.432 4.602 4.170 0.000 0.000 0.282 52 I C -2.064 173.829 176.117 -0.373 0.000 1.031 52 I CA -2.303 58.475 61.300 -0.870 0.000 1.180 52 I CB 1.813 38.814 38.000 -1.665 0.000 1.336 52 I HN 0.446 nan 8.210 nan 0.000 0.467 53 P HA -0.209 nan 4.420 nan 0.000 0.214 53 P C 1.645 178.888 177.300 -0.096 0.000 1.163 53 P CA 1.772 64.798 63.100 -0.123 0.000 0.889 53 P CB 0.137 31.779 31.700 -0.098 0.000 0.790 54 S N -2.933 112.706 115.700 -0.102 0.000 2.465 54 S HA -0.210 4.260 4.470 0.000 0.000 0.241 54 S C 1.796 176.396 174.600 0.001 0.000 1.000 54 S CA 1.121 59.294 58.200 -0.044 0.000 0.964 54 S CB -1.186 61.999 63.200 -0.025 0.000 0.763 54 S HN 0.203 nan 8.310 nan 0.000 0.512 55 Y N 0.649 120.856 120.300 -0.155 0.000 2.585 55 Y HA 0.435 4.985 4.550 0.000 0.000 0.272 55 Y C 1.710 177.555 175.900 -0.093 0.000 1.119 55 Y CA 0.388 58.419 58.100 -0.115 0.000 1.255 55 Y CB 0.655 39.035 38.460 -0.133 0.000 1.284 55 Y HN 0.336 nan 8.280 nan 0.000 0.499 56 G N 1.390 110.186 108.800 -0.007 0.000 2.175 56 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 56 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 56 G C 0.411 175.346 174.900 0.058 0.000 0.982 56 G CA 0.179 45.269 45.100 -0.017 0.000 0.641 56 G HN 0.397 nan 8.290 nan 0.000 0.527 57 R N 0.631 121.218 120.500 0.145 0.000 2.459 57 R HA 0.700 5.040 4.340 0.000 0.000 0.281 57 R C 0.103 176.465 176.300 0.104 0.000 1.050 57 R CA 0.385 56.585 56.100 0.166 0.000 1.055 57 R CB 0.749 31.190 30.300 0.236 0.000 1.045 57 R HN 0.763 nan 8.270 nan 0.000 0.495 58 A N 3.627 126.520 122.820 0.123 0.000 2.435 58 A HA 0.531 4.851 4.320 0.000 0.000 0.304 58 A C -1.470 176.106 177.584 -0.013 0.000 1.064 58 A CA -0.998 51.051 52.037 0.020 0.000 0.727 58 A CB 1.635 20.584 19.000 -0.084 0.000 1.284 58 A HN 0.818 nan 8.150 nan 0.000 0.415 59 N N -0.092 118.526 118.700 -0.137 0.000 2.265 59 N HA 0.670 5.410 4.740 0.000 0.000 0.300 59 N C -1.801 173.506 175.510 -0.338 0.000 1.148 59 N CA -0.051 52.991 53.050 -0.012 0.000 0.772 59 N CB 1.610 40.226 38.487 0.216 0.000 1.434 59 N HN 0.573 nan 8.380 nan 0.000 0.481 60 Y N -0.544 119.857 120.300 0.170 0.000 2.536 60 Y HA 0.286 4.836 4.550 0.000 0.000 0.347 60 Y C 0.550 176.574 175.900 0.206 0.000 1.000 60 Y CA -1.087 57.045 58.100 0.053 0.000 1.051 60 Y CB 1.061 39.529 38.460 0.013 0.000 1.259 60 Y HN 0.398 nan 8.280 nan 0.000 0.468 61 N N 2.125 121.001 118.700 0.293 0.000 2.434 61 N HA -0.052 4.688 4.740 0.000 0.000 0.268 61 N C 0.412 176.099 175.510 0.295 0.000 1.256 61 N CA 0.587 53.899 53.050 0.436 0.000 0.914 61 N CB 0.569 39.264 38.487 0.347 0.000 1.088 61 N HN 0.826 nan 8.380 nan 0.000 0.478 62 E N 3.056 123.415 120.200 0.265 0.000 2.285 62 E HA -0.134 4.216 4.350 0.000 0.000 0.194 62 E C 1.692 178.376 176.600 0.140 0.000 0.997 62 E CA 1.063 57.570 56.400 0.178 0.000 0.845 62 E CB 0.028 29.817 29.700 0.149 0.000 0.782 62 E HN 0.747 nan 8.360 nan 0.000 0.491 63 K N 1.641 122.134 120.400 0.154 0.000 2.283 63 K HA -0.002 4.318 4.320 0.000 0.000 0.202 63 K C 1.304 177.970 176.600 0.110 0.000 1.048 63 K CA 1.265 57.626 56.287 0.122 0.000 0.948 63 K CB -0.866 31.710 32.500 0.127 0.000 0.742 63 K HN 0.366 nan 8.250 nan 0.000 0.458 64 I N -4.425 116.219 120.570 0.123 0.000 2.947 64 I HA 0.642 4.812 4.170 0.000 0.000 0.314 64 I C 0.286 176.449 176.117 0.078 0.000 1.028 64 I CA -1.254 60.107 61.300 0.102 0.000 1.077 64 I CB 1.428 39.499 38.000 0.118 0.000 1.274 64 I HN 0.216 nan 8.210 nan 0.000 0.485 65 Q N 2.696 122.533 119.800 0.060 0.000 2.311 65 Q HA 0.180 4.520 4.340 0.000 0.000 0.272 65 Q C -0.123 175.889 176.000 0.019 0.000 1.012 65 Q CA -0.352 55.472 55.803 0.034 0.000 0.891 65 Q CB 0.279 29.035 28.738 0.030 0.000 1.201 65 Q HN 0.679 nan 8.270 nan 0.000 0.391 66 K N 2.018 122.408 120.400 -0.016 0.000 2.338 66 K HA 0.101 4.421 4.320 0.000 0.000 0.290 66 K C -0.116 176.435 176.600 -0.082 0.000 1.069 66 K CA -0.238 56.007 56.287 -0.069 0.000 0.941 66 K CB 0.344 32.752 32.500 -0.154 0.000 1.023 66 K HN 0.595 nan 8.250 nan 0.000 0.477 67 K N 1.804 122.165 120.400 -0.065 0.000 2.380 67 K HA 0.173 4.493 4.320 0.000 0.000 0.198 67 K C 0.103 176.633 176.600 -0.116 0.000 1.070 67 K CA -0.015 56.229 56.287 -0.072 0.000 1.040 67 K CB 1.217 33.698 32.500 -0.032 0.000 0.903 67 K HN 0.526 nan 8.250 nan 0.000 0.549 68 A N 1.049 123.798 122.820 -0.119 0.000 2.311 68 A HA 0.701 5.021 4.320 0.000 0.000 0.334 68 A C -0.614 176.901 177.584 -0.115 0.000 1.139 68 A CA -0.230 51.735 52.037 -0.121 0.000 0.830 68 A CB 0.986 19.941 19.000 -0.076 0.000 1.234 68 A HN 0.014 nan 8.150 nan 0.000 0.483 69 T N 1.986 116.504 114.554 -0.061 0.000 3.031 69 T HA 0.479 4.829 4.350 0.000 0.000 0.305 69 T C -0.782 173.944 174.700 0.044 0.000 0.985 69 T CA -0.182 61.926 62.100 0.015 0.000 1.008 69 T CB 0.460 69.288 68.868 -0.066 0.000 1.005 69 T HN 0.485 nan 8.240 nan 0.000 0.444 70 L N 3.620 124.946 121.223 0.171 0.000 2.322 70 L HA 0.828 5.168 4.340 0.000 0.000 0.279 70 L C 0.749 177.673 176.870 0.090 0.000 1.036 70 L CA -0.760 54.109 54.840 0.048 0.000 0.807 70 L CB 1.631 43.690 42.059 -0.001 0.000 1.226 70 L HN 0.771 nan 8.230 nan 0.000 0.433 71 T N -0.526 114.101 114.554 0.120 0.000 2.778 71 T HA 0.913 5.263 4.350 0.000 0.000 0.293 71 T C -0.916 173.921 174.700 0.229 0.000 1.144 71 T CA -0.795 61.392 62.100 0.143 0.000 1.010 71 T CB 2.336 71.269 68.868 0.107 0.000 1.325 71 T HN 0.810 nan 8.240 nan 0.000 0.515 72 A N 0.430 123.374 122.820 0.207 0.000 2.589 72 A HA 0.669 4.989 4.320 0.000 0.000 0.296 72 A C -1.791 175.906 177.584 0.188 0.000 1.062 72 A CA -0.698 51.455 52.037 0.195 0.000 0.686 72 A CB 1.786 20.825 19.000 0.066 0.000 1.282 72 A HN 0.900 nan 8.150 nan 0.000 0.404 73 D N 1.946 122.478 120.400 0.219 0.000 2.441 73 D HA 0.475 5.115 4.640 0.000 0.000 0.231 73 D C 1.151 177.493 176.300 0.070 0.000 1.073 73 D CA 0.293 54.394 54.000 0.168 0.000 0.850 73 D CB 1.601 42.571 40.800 0.284 0.000 1.062 73 D HN 0.665 nan 8.370 nan 0.000 0.524 74 K N 1.990 122.407 120.400 0.029 0.000 2.032 74 K HA -0.184 4.136 4.320 0.000 0.000 0.209 74 K C 1.992 178.591 176.600 -0.002 0.000 1.048 74 K CA 2.151 58.438 56.287 -0.001 0.000 0.927 74 K CB -1.168 31.323 32.500 -0.014 0.000 0.712 74 K HN 0.593 nan 8.250 nan 0.000 0.441 75 S N 1.094 116.799 115.700 0.007 0.000 2.368 75 S HA -0.160 4.310 4.470 0.000 0.000 0.225 75 S C 2.192 176.795 174.600 0.005 0.000 1.030 75 S CA 1.827 60.029 58.200 0.003 0.000 0.999 75 S CB -0.520 62.684 63.200 0.006 0.000 0.844 75 S HN 0.868 nan 8.310 nan 0.000 0.459 76 S N 0.071 115.785 115.700 0.023 0.000 2.577 76 S HA 0.335 4.805 4.470 0.000 0.000 0.219 76 S C 0.621 175.217 174.600 -0.007 0.000 0.962 76 S CA 0.205 58.418 58.200 0.022 0.000 0.921 76 S CB -0.437 62.802 63.200 0.065 0.000 0.789 76 S HN 0.434 nan 8.310 nan 0.000 0.497 77 S N 1.146 116.835 115.700 -0.019 0.000 3.521 77 S HA -0.134 4.336 4.470 0.000 0.000 0.362 77 S C 0.006 174.552 174.600 -0.090 0.000 1.044 77 S CA 1.066 59.235 58.200 -0.052 0.000 1.091 77 S CB -2.093 61.070 63.200 -0.062 0.000 0.908 77 S HN 0.787 nan 8.310 nan 0.000 0.473 78 T N 1.638 116.128 114.554 -0.106 0.000 2.797 78 T HA 0.685 5.035 4.350 0.000 0.000 0.279 78 T C 0.113 174.541 174.700 -0.455 0.000 0.991 78 T CA 0.059 61.974 62.100 -0.308 0.000 0.979 78 T CB 1.773 70.411 68.868 -0.383 0.000 0.943 78 T HN 0.490 nan 8.240 nan 0.000 0.444 79 A N 3.202 125.762 122.820 -0.433 0.000 2.305 79 A HA 0.864 5.184 4.320 0.000 0.000 0.322 79 A C -0.993 176.401 177.584 -0.318 0.000 1.187 79 A CA -0.574 51.347 52.037 -0.193 0.000 0.825 79 A CB 0.292 19.318 19.000 0.043 0.000 1.164 79 A HN 0.714 nan 8.150 nan 0.000 0.498 80 F N 0.512 120.561 119.950 0.165 0.000 2.561 80 F HA 0.694 5.221 4.527 0.000 0.000 0.321 80 F C 0.109 175.751 175.800 -0.263 0.000 1.065 80 F CA -0.638 57.366 58.000 0.006 0.000 0.934 80 F CB 2.370 41.345 39.000 -0.042 0.000 1.215 80 F HN 0.503 nan 8.300 nan 0.000 0.471 81 M N 2.833 122.202 119.600 -0.385 0.000 2.090 81 M HA 0.350 4.830 4.480 0.000 0.000 0.277 81 M C -1.428 174.627 176.300 -0.408 0.000 0.935 81 M CA -0.780 54.111 55.300 -0.683 0.000 0.966 81 M CB 1.305 32.978 32.600 -1.544 0.000 1.635 81 M HN 0.657 nan 8.290 nan 0.000 0.446 82 Q N 4.813 124.462 119.800 -0.251 0.000 2.361 82 Q HA 0.451 4.791 4.340 0.000 0.000 0.250 82 Q C -1.813 174.061 176.000 -0.211 0.000 1.023 82 Q CA 0.163 55.851 55.803 -0.192 0.000 0.915 82 Q CB 0.450 29.108 28.738 -0.133 0.000 1.238 82 Q HN 0.809 nan 8.270 nan 0.000 0.451 83 L N 3.142 124.225 121.223 -0.233 0.000 2.292 83 L HA 0.546 4.886 4.340 0.000 0.000 0.284 83 L C -0.029 176.757 176.870 -0.140 0.000 1.065 83 L CA -0.594 54.117 54.840 -0.216 0.000 0.806 83 L CB 1.286 43.170 42.059 -0.291 0.000 1.175 83 L HN 0.746 nan 8.230 nan 0.000 0.431 84 S N 0.191 115.826 115.700 -0.108 0.000 2.568 84 S HA 0.498 4.968 4.470 0.000 0.000 0.293 84 S C -0.063 174.505 174.600 -0.053 0.000 1.089 84 S CA -0.735 57.418 58.200 -0.078 0.000 0.945 84 S CB 1.838 64.991 63.200 -0.077 0.000 1.077 84 S HN 0.565 nan 8.310 nan 0.000 0.485 85 S N 0.867 116.543 115.700 -0.039 0.000 3.484 85 S HA -0.122 4.348 4.470 0.000 0.000 0.384 85 S C 0.167 174.759 174.600 -0.012 0.000 0.932 85 S CA 0.359 58.545 58.200 -0.023 0.000 1.293 85 S CB -1.973 61.213 63.200 -0.023 0.000 0.919 85 S HN 0.650 nan 8.310 nan 0.000 0.540 86 L N 0.981 122.199 121.223 -0.008 0.000 2.456 86 L HA 0.638 4.978 4.340 0.000 0.000 0.257 86 L C 1.129 178.014 176.870 0.025 0.000 1.162 86 L CA -0.210 54.636 54.840 0.010 0.000 0.808 86 L CB 0.810 42.876 42.059 0.012 0.000 1.136 86 L HN 0.581 nan 8.230 nan 0.000 0.466 87 T N -4.061 110.516 114.554 0.039 0.000 2.778 87 T HA 0.193 4.543 4.350 0.000 0.000 0.293 87 T C 0.810 175.544 174.700 0.056 0.000 1.144 87 T CA -0.083 62.043 62.100 0.043 0.000 1.010 87 T CB 1.326 70.216 68.868 0.037 0.000 1.325 87 T HN 0.596 nan 8.240 nan 0.000 0.515 88 S N -0.518 115.215 115.700 0.056 0.000 2.420 88 S HA -0.095 4.375 4.470 0.000 0.000 0.237 88 S C 2.100 176.736 174.600 0.060 0.000 1.023 88 S CA 1.727 59.965 58.200 0.063 0.000 0.991 88 S CB -1.465 61.769 63.200 0.058 0.000 0.792 88 S HN 1.144 nan 8.310 nan 0.000 0.488 89 E N 1.766 122.001 120.200 0.057 0.000 2.268 89 E HA -0.131 4.219 4.350 0.000 0.000 0.195 89 E C 1.488 178.133 176.600 0.075 0.000 0.995 89 E CA 1.344 57.779 56.400 0.060 0.000 0.836 89 E CB -0.914 28.822 29.700 0.060 0.000 0.763 89 E HN 0.795 nan 8.360 nan 0.000 0.491 90 D N 0.140 120.596 120.400 0.093 0.000 2.340 90 D HA 0.060 4.700 4.640 0.000 0.000 0.220 90 D C -0.012 176.397 176.300 0.183 0.000 1.039 90 D CA 0.195 54.287 54.000 0.153 0.000 0.866 90 D CB 0.313 41.194 40.800 0.135 0.000 0.913 90 D HN 0.212 nan 8.370 nan 0.000 0.523 91 S N 0.656 116.417 115.700 0.102 0.000 2.510 91 S HA 0.522 4.992 4.470 0.000 0.000 0.279 91 S C 0.306 174.899 174.600 -0.011 0.000 1.284 91 S CA -0.350 57.895 58.200 0.075 0.000 1.059 91 S CB 1.347 64.582 63.200 0.058 0.000 0.901 91 S HN 0.359 nan 8.310 nan 0.000 0.491 92 A N 3.026 125.802 122.820 -0.072 0.000 2.361 92 A HA 0.575 4.895 4.320 0.000 0.000 0.297 92 A C -1.462 175.937 177.584 -0.309 0.000 1.036 92 A CA -0.732 51.160 52.037 -0.242 0.000 0.589 92 A CB 0.401 19.163 19.000 -0.396 0.000 1.418 92 A HN 0.521 nan 8.150 nan 0.000 0.539 93 V N 0.647 120.347 119.914 -0.358 0.000 2.439 93 V HA 0.489 4.609 4.120 0.000 0.000 0.282 93 V C -1.254 174.542 176.094 -0.497 0.000 1.039 93 V CA 0.009 62.090 62.300 -0.366 0.000 0.913 93 V CB 0.771 32.351 31.823 -0.404 0.000 0.983 93 V HN 0.638 nan 8.190 nan 0.000 0.460 94 Y N 4.328 124.523 120.300 -0.174 0.000 2.345 94 Y HA 0.554 5.104 4.550 0.000 0.000 0.331 94 Y C -0.296 175.616 175.900 0.019 0.000 0.959 94 Y CA -0.604 57.506 58.100 0.017 0.000 1.204 94 Y CB 0.988 39.524 38.460 0.127 0.000 1.135 94 Y HN 0.528 nan 8.280 nan 0.000 0.477 95 Y N 1.987 122.488 120.300 0.334 0.000 2.376 95 Y HA 0.514 5.064 4.550 0.000 0.000 0.325 95 Y C 0.567 176.473 175.900 0.011 0.000 1.199 95 Y CA -1.228 57.010 58.100 0.230 0.000 1.206 95 Y CB 1.044 39.732 38.460 0.381 0.000 1.229 95 Y HN 0.653 nan 8.280 nan 0.000 0.480 96 C N 0.610 119.822 119.300 -0.146 0.000 2.493 96 C HA 1.026 5.486 4.460 0.000 0.000 0.326 96 C C -0.242 174.429 174.990 -0.531 0.000 1.200 96 C CA -0.837 57.688 59.018 -0.822 0.000 1.739 96 C CB 0.406 27.335 27.740 -1.352 0.000 2.300 96 C HN 1.036 nan 8.230 nan 0.000 0.500 97 A N 2.550 124.940 122.820 -0.716 0.000 2.539 97 A HA 0.883 5.203 4.320 0.000 0.000 0.296 97 A C -0.917 176.369 177.584 -0.497 0.000 1.073 97 A CA -0.665 50.918 52.037 -0.757 0.000 0.700 97 A CB 1.373 19.427 19.000 -1.576 0.000 1.296 97 A HN 1.093 nan 8.150 nan 0.000 0.405 98 R N 1.355 121.674 120.500 -0.302 0.000 2.393 98 R HA 0.481 4.821 4.340 0.000 0.000 0.310 98 R C -1.061 175.264 176.300 0.042 0.000 0.968 98 R CA -0.220 55.831 56.100 -0.083 0.000 0.867 98 R CB 1.161 31.437 30.300 -0.041 0.000 1.124 98 R HN 0.811 nan 8.270 nan 0.000 0.450 99 E N 4.270 124.586 120.200 0.193 0.000 2.176 99 E HA 0.198 4.548 4.350 0.000 0.000 0.267 99 E C -0.336 176.357 176.600 0.156 0.000 0.893 99 E CA -0.710 55.802 56.400 0.186 0.000 0.761 99 E CB 1.090 31.007 29.700 0.362 0.000 1.133 99 E HN 0.531 nan 8.360 nan 0.000 0.409 100 R N 2.345 122.847 120.500 0.003 0.000 2.535 100 R HA 0.100 4.440 4.340 0.000 0.000 0.233 100 R C 0.964 177.295 176.300 0.051 0.000 1.202 100 R CA 0.633 56.767 56.100 0.057 0.000 1.205 100 R CB -0.618 29.678 30.300 -0.006 0.000 1.153 100 R HN 0.858 nan 8.270 nan 0.000 0.512 101 G N 1.920 110.788 108.800 0.114 0.000 2.168 101 G HA2 -0.312 3.648 3.960 0.000 0.000 0.263 101 G HA3 -0.312 3.648 3.960 0.000 0.000 0.263 101 G C 0.018 174.866 174.900 -0.087 0.000 0.977 101 G CA 0.650 45.798 45.100 0.080 0.000 0.659 101 G HN 0.517 nan 8.290 nan 0.000 0.533 102 D N -1.345 118.934 120.400 -0.200 0.000 2.501 102 D HA 0.450 5.090 4.640 0.000 0.000 0.226 102 D C 1.666 177.794 176.300 -0.287 0.000 1.198 102 D CA 0.300 54.163 54.000 -0.228 0.000 0.830 102 D CB -0.223 40.452 40.800 -0.207 0.000 1.014 102 D HN 1.387 nan 8.370 nan 0.000 0.496 103 G N 0.014 108.630 108.800 -0.306 0.000 2.253 103 G HA2 -0.289 3.671 3.960 0.000 0.000 0.251 103 G HA3 -0.289 3.671 3.960 0.000 0.000 0.251 103 G C 0.022 174.709 174.900 -0.355 0.000 0.998 103 G CA 0.492 45.417 45.100 -0.291 0.000 0.621 103 G HN 0.575 nan 8.290 nan 0.000 0.524 104 Y N -1.096 119.057 120.300 -0.245 0.000 2.524 104 Y HA 0.766 5.316 4.550 0.000 0.000 0.344 104 Y C -0.074 175.730 175.900 -0.160 0.000 1.012 104 Y CA -3.211 54.691 58.100 -0.330 0.000 1.068 104 Y CB 0.878 39.237 38.460 -0.168 0.000 1.249 104 Y HN 0.018 nan 8.280 nan 0.000 0.468 105 F N 2.106 122.083 119.950 0.046 0.000 2.462 105 F HA 0.453 4.980 4.527 0.000 0.000 0.354 105 F C 1.257 177.122 175.800 0.108 0.000 1.192 105 F CA -0.553 57.363 58.000 -0.140 0.000 1.173 105 F CB 0.891 39.591 39.000 -0.501 0.000 1.402 105 F HN 0.925 nan 8.300 nan 0.000 0.595 106 A N 2.757 125.783 122.820 0.342 0.000 1.972 106 A HA -0.017 4.303 4.320 0.000 0.000 0.219 106 A C 0.695 178.437 177.584 0.263 0.000 1.169 106 A CA 1.179 53.429 52.037 0.355 0.000 0.635 106 A CB 0.022 19.216 19.000 0.324 0.000 0.810 106 A HN 0.462 nan 8.150 nan 0.000 0.446 107 V N -2.350 117.661 119.914 0.161 0.000 3.012 107 V HA 0.617 4.737 4.120 0.000 0.000 0.307 107 V C -2.140 173.981 176.094 0.045 0.000 1.166 107 V CA -1.101 61.308 62.300 0.181 0.000 0.974 107 V CB 1.819 33.713 31.823 0.118 0.000 1.040 107 V HN 0.462 nan 8.190 nan 0.000 0.428 108 W N 2.597 123.888 121.300 -0.014 0.000 2.820 108 W HA 0.824 5.484 4.660 0.000 0.000 0.350 108 W C 0.543 177.046 176.519 -0.027 0.000 1.116 108 W CA -0.299 57.011 57.345 -0.059 0.000 1.146 108 W CB 1.629 31.019 29.460 -0.117 0.000 1.433 108 W HN 0.865 nan 8.180 nan 0.000 0.561 109 G N -0.008 108.941 108.800 0.248 0.000 2.528 109 G HA2 0.467 4.427 3.960 0.000 0.000 0.289 109 G HA3 0.467 4.427 3.960 0.000 0.000 0.289 109 G C 0.575 175.648 174.900 0.288 0.000 1.192 109 G CA -0.147 45.058 45.100 0.176 0.000 0.921 109 G HN 0.722 nan 8.290 nan 0.000 0.512 110 A N -0.837 122.096 122.820 0.187 0.000 2.121 110 A HA 0.491 4.811 4.320 0.000 0.000 0.218 110 A C 1.543 179.259 177.584 0.219 0.000 1.154 110 A CA 1.585 53.735 52.037 0.188 0.000 0.679 110 A CB -0.911 18.141 19.000 0.086 0.000 0.795 110 A HN 2.581 nan 8.150 nan 0.000 0.458 111 G N -2.519 106.373 108.800 0.153 0.000 2.692 111 G HA2 0.087 4.047 3.960 0.000 0.000 0.686 111 G HA3 0.087 4.047 3.960 0.000 0.000 0.686 111 G C -0.473 174.371 174.900 -0.092 0.000 1.243 111 G CA -0.365 44.657 45.100 -0.131 0.000 0.782 111 G HN 0.664 nan 8.290 nan 0.000 0.625 112 T N 2.033 116.549 114.554 -0.064 0.000 2.791 112 T HA 0.597 4.947 4.350 0.000 0.000 0.288 112 T C 0.430 175.124 174.700 -0.009 0.000 0.999 112 T CA -0.117 61.983 62.100 -0.001 0.000 0.952 112 T CB 1.380 70.299 68.868 0.085 0.000 0.938 112 T HN 0.762 nan 8.240 nan 0.000 0.444 113 T N 3.626 118.146 114.554 -0.058 0.000 2.752 113 T HA 0.316 4.666 4.350 0.000 0.000 0.295 113 T C 0.268 174.960 174.700 -0.013 0.000 0.923 113 T CA -0.287 61.773 62.100 -0.065 0.000 1.112 113 T CB 0.206 69.006 68.868 -0.113 0.000 0.884 113 T HN 0.298 nan 8.240 nan 0.000 0.525 114 V N 4.762 124.714 119.914 0.064 0.000 2.398 114 V HA 0.412 4.532 4.120 0.000 0.000 0.286 114 V C 0.406 176.533 176.094 0.055 0.000 1.026 114 V CA -0.618 61.738 62.300 0.094 0.000 0.868 114 V CB 1.747 33.714 31.823 0.241 0.000 0.982 114 V HN 0.900 nan 8.190 nan 0.000 0.443 115 T N 4.496 119.060 114.554 0.017 0.000 2.786 115 T HA 0.450 4.800 4.350 0.000 0.000 0.283 115 T C -0.355 174.389 174.700 0.074 0.000 0.992 115 T CA -0.355 61.758 62.100 0.022 0.000 0.954 115 T CB 1.492 70.315 68.868 -0.075 0.000 0.934 115 T HN 0.311 nan 8.240 nan 0.000 0.440 116 V N 3.570 123.544 119.914 0.100 0.000 2.348 116 V HA 0.716 4.836 4.120 0.000 0.000 0.270 116 V C 0.235 176.414 176.094 0.141 0.000 1.037 116 V CA -0.196 62.166 62.300 0.103 0.000 0.872 116 V CB 0.793 32.666 31.823 0.083 0.000 1.002 116 V HN 0.935 nan 8.190 nan 0.000 0.464 117 S N 3.057 118.857 115.700 0.166 0.000 2.615 117 S HA 0.438 4.908 4.470 0.000 0.000 0.269 117 S C 0.633 175.315 174.600 0.135 0.000 1.161 117 S CA -0.035 58.277 58.200 0.187 0.000 0.817 117 S CB 2.267 65.696 63.200 0.382 0.000 1.131 117 S HN 0.502 nan 8.310 nan 0.000 0.467 118 S N 1.030 116.772 115.700 0.071 0.000 2.492 118 S HA 0.394 4.864 4.470 0.000 0.000 0.218 118 S C 0.986 175.593 174.600 0.012 0.000 1.016 118 S CA 0.343 58.564 58.200 0.036 0.000 0.916 118 S CB -0.172 63.031 63.200 0.005 0.000 0.791 118 S HN 1.026 nan 8.310 nan 0.000 0.513 119 A N 2.106 124.893 122.820 -0.055 0.000 2.536 119 A HA 0.463 4.783 4.320 0.000 0.000 0.234 119 A C 0.537 178.120 177.584 -0.001 0.000 1.076 119 A CA 0.271 52.195 52.037 -0.188 0.000 0.769 119 A CB -0.183 18.383 19.000 -0.723 0.000 1.020 119 A HN 0.465 nan 8.150 nan 0.000 0.508 120 K N 0.642 121.037 120.400 -0.009 0.000 2.087 120 K HA 0.589 4.909 4.320 0.000 0.000 0.255 120 K C 0.247 176.989 176.600 0.237 0.000 0.988 120 K CA 0.021 56.370 56.287 0.102 0.000 0.915 120 K CB 0.205 32.736 32.500 0.051 0.000 1.043 120 K HN 0.844 nan 8.250 nan 0.000 0.457 121 T N 2.213 116.913 114.554 0.244 0.000 2.916 121 T HA 0.383 4.733 4.350 0.000 0.000 0.303 121 T C -0.214 174.622 174.700 0.228 0.000 1.025 121 T CA 0.320 62.596 62.100 0.294 0.000 1.142 121 T CB 0.324 69.320 68.868 0.214 0.000 0.947 121 T HN 0.579 nan 8.240 nan 0.000 0.544 122 T N 5.823 120.528 114.554 0.253 0.000 3.050 122 T HA 0.369 4.719 4.350 0.000 0.000 0.310 122 T C -2.659 172.031 174.700 -0.017 0.000 0.978 122 T CA -1.064 61.113 62.100 0.128 0.000 1.013 122 T CB 1.790 70.739 68.868 0.135 0.000 1.000 122 T HN 0.354 nan 8.240 nan 0.000 0.447 123 P HA 0.248 nan 4.420 nan 0.000 0.272 123 P C -2.668 174.518 177.300 -0.190 0.000 1.223 123 P CA -1.369 61.568 63.100 -0.271 0.000 0.784 123 P CB 0.003 31.647 31.700 -0.093 0.000 0.923 124 P HA 0.114 nan 4.420 nan 0.000 0.277 124 P C -0.546 176.682 177.300 -0.120 0.000 1.240 124 P CA -0.157 62.897 63.100 -0.077 0.000 0.798 124 P CB 0.645 32.275 31.700 -0.117 0.000 0.979 125 S N 0.945 116.559 115.700 -0.144 0.000 2.429 125 S HA 0.313 4.783 4.470 0.000 0.000 0.302 125 S C 0.037 174.306 174.600 -0.552 0.000 1.115 125 S CA -0.589 57.400 58.200 -0.352 0.000 1.095 125 S CB 0.517 63.496 63.200 -0.369 0.000 0.987 125 S HN 0.196 nan 8.310 nan 0.000 0.474 126 V N 5.184 124.798 119.914 -0.500 0.000 2.370 126 V HA 0.418 4.538 4.120 0.000 0.000 0.279 126 V C -1.110 174.748 176.094 -0.394 0.000 1.029 126 V CA -0.556 61.525 62.300 -0.366 0.000 0.870 126 V CB 0.131 31.840 31.823 -0.191 0.000 0.984 126 V HN 0.736 nan 8.190 nan 0.000 0.451 127 Y N 5.147 125.476 120.300 0.049 0.000 2.429 127 Y HA 0.583 5.133 4.550 0.000 0.000 0.342 127 Y C -2.345 173.600 175.900 0.076 0.000 1.004 127 Y CA -3.232 54.902 58.100 0.057 0.000 1.075 127 Y CB 1.580 40.074 38.460 0.057 0.000 1.214 127 Y HN 0.448 nan 8.280 nan 0.000 0.455 128 P HA 0.293 nan 4.420 nan 0.000 0.274 128 P C -0.882 176.525 177.300 0.179 0.000 1.231 128 P CA -0.227 62.992 63.100 0.198 0.000 0.790 128 P CB 0.765 32.574 31.700 0.181 0.000 0.951 129 L N 1.334 122.652 121.223 0.159 0.000 2.462 129 L HA 0.572 4.912 4.340 0.000 0.000 0.255 129 L C -0.096 176.812 176.870 0.063 0.000 1.076 129 L CA -0.572 54.336 54.840 0.112 0.000 0.920 129 L CB 0.934 43.062 42.059 0.116 0.000 1.214 129 L HN 0.362 nan 8.230 nan 0.000 0.472 130 A N 2.967 125.840 122.820 0.088 0.000 2.306 130 A HA 0.907 5.227 4.320 0.000 0.000 0.330 130 A C -2.404 175.231 177.584 0.085 0.000 1.146 130 A CA -1.378 50.718 52.037 0.097 0.000 0.827 130 A CB 0.511 19.655 19.000 0.240 0.000 1.178 130 A HN 0.352 nan 8.150 nan 0.000 0.490 131 P HA 0.306 nan 4.420 nan 0.000 0.269 131 P C 0.493 177.850 177.300 0.094 0.000 1.217 131 P CA 0.175 63.319 63.100 0.075 0.000 0.783 131 P CB 0.509 32.263 31.700 0.089 0.000 0.898 132 G N -0.307 108.533 108.800 0.065 0.000 2.537 132 G HA2 0.190 4.150 3.960 0.000 0.000 0.273 132 G HA3 0.190 4.150 3.960 0.000 0.000 0.273 132 G C 1.170 176.106 174.900 0.060 0.000 1.189 132 G CA -0.133 45.001 45.100 0.057 0.000 0.881 132 G HN 0.458 nan 8.290 nan 0.000 0.535 133 S N -0.032 115.698 115.700 0.050 0.000 2.400 133 S HA -0.109 4.361 4.470 0.000 0.000 0.232 133 S C 2.269 176.891 174.600 0.037 0.000 1.025 133 S CA 1.951 60.177 58.200 0.043 0.000 0.993 133 S CB -0.295 62.924 63.200 0.032 0.000 0.808 133 S HN 0.930 nan 8.310 nan 0.000 0.478 134 A N 0.059 122.898 122.820 0.032 0.000 2.275 134 A HA 0.714 5.034 4.320 0.000 0.000 0.212 134 A C 0.855 178.456 177.584 0.029 0.000 1.201 134 A CA 0.380 52.433 52.037 0.027 0.000 0.843 134 A CB -0.435 18.577 19.000 0.020 0.000 0.873 134 A HN 0.646 nan 8.150 nan 0.000 0.492 135 A N 0.219 123.061 122.820 0.036 0.000 2.451 135 A HA 0.532 4.852 4.320 0.000 0.000 0.266 135 A C 0.575 178.183 177.584 0.040 0.000 1.119 135 A CA 0.527 52.586 52.037 0.036 0.000 0.786 135 A CB -0.467 18.558 19.000 0.041 0.000 1.061 135 A HN 0.900 nan 8.150 nan 0.000 0.503 136 Q N 0.965 120.784 119.800 0.031 0.000 2.306 136 Q HA 0.630 4.970 4.340 0.000 0.000 0.241 136 Q C 0.235 176.255 176.000 0.034 0.000 0.948 136 Q CA 0.175 55.997 55.803 0.031 0.000 0.886 136 Q CB 0.390 29.142 28.738 0.023 0.000 1.227 136 Q HN 1.819 nan 8.270 nan 0.000 0.457 137 T N -0.590 113.987 114.554 0.038 0.000 2.924 137 T HA 0.766 5.116 4.350 0.000 0.000 0.291 137 T C 0.386 175.104 174.700 0.030 0.000 1.045 137 T CA 0.009 62.133 62.100 0.039 0.000 1.015 137 T CB 0.612 69.517 68.868 0.062 0.000 1.103 137 T HN 1.264 nan 8.240 nan 0.000 0.496 138 N N -0.414 118.300 118.700 0.023 0.000 2.867 138 N HA 0.604 5.344 4.740 0.000 0.000 0.326 138 N C 1.701 177.222 175.510 0.019 0.000 1.355 138 N CA 0.456 53.517 53.050 0.017 0.000 0.830 138 N CB -0.005 38.488 38.487 0.010 0.000 1.152 138 N HN 1.023 nan 8.380 nan 0.000 0.569 139 S N -1.178 114.530 115.700 0.013 0.000 2.547 139 S HA 0.101 4.571 4.470 0.000 0.000 0.235 139 S C 0.409 175.015 174.600 0.010 0.000 0.980 139 S CA 0.859 59.067 58.200 0.013 0.000 0.941 139 S CB -0.380 62.825 63.200 0.008 0.000 0.763 139 S HN 0.574 nan 8.310 nan 0.000 0.532 140 M N 0.988 120.590 119.600 0.003 0.000 2.619 140 M HA 0.619 5.099 4.480 0.000 0.000 0.297 140 M C -1.016 175.274 176.300 -0.017 0.000 1.229 140 M CA -0.954 54.338 55.300 -0.013 0.000 0.860 140 M CB 1.844 34.427 32.600 -0.028 0.000 1.741 140 M HN -0.007 nan 8.290 nan 0.000 0.462 141 V N 1.150 121.035 119.914 -0.049 0.000 2.760 141 V HA 0.671 4.791 4.120 0.000 0.000 0.309 141 V C -0.974 175.014 176.094 -0.177 0.000 1.077 141 V CA -0.124 62.128 62.300 -0.080 0.000 0.910 141 V CB 2.348 34.147 31.823 -0.040 0.000 1.008 141 V HN 0.942 nan 8.190 nan 0.000 0.424 142 T N 8.266 122.717 114.554 -0.172 0.000 2.767 142 T HA 0.670 5.020 4.350 0.000 0.000 0.284 142 T C -0.337 174.199 174.700 -0.274 0.000 0.973 142 T CA -0.120 61.857 62.100 -0.205 0.000 0.996 142 T CB 0.774 69.580 68.868 -0.104 0.000 0.927 142 T HN 0.551 nan 8.240 nan 0.000 0.456 143 L N 1.744 122.742 121.223 -0.374 0.000 2.256 143 L HA 0.990 5.330 4.340 0.000 0.000 0.261 143 L C 0.624 177.337 176.870 -0.262 0.000 1.022 143 L CA -1.025 53.592 54.840 -0.372 0.000 0.828 143 L CB 2.185 43.896 42.059 -0.580 0.000 1.374 143 L HN 0.822 nan 8.230 nan 0.000 0.436 144 G N -0.851 107.917 108.800 -0.054 0.000 2.488 144 G HA2 0.542 4.502 3.960 0.000 0.000 0.301 144 G HA3 0.542 4.502 3.960 0.000 0.000 0.301 144 G C -1.891 173.241 174.900 0.388 0.000 1.339 144 G CA -0.267 44.943 45.100 0.184 0.000 0.803 144 G HN 0.925 nan 8.290 nan 0.000 0.482 145 C N -1.171 118.382 119.300 0.422 0.000 2.880 145 C HA 0.830 5.290 4.460 0.000 0.000 0.320 145 C C -0.882 174.239 174.990 0.218 0.000 1.176 145 C CA -1.109 58.071 59.018 0.269 0.000 1.390 145 C CB 0.658 28.487 27.740 0.149 0.000 1.846 145 C HN 1.040 nan 8.230 nan 0.000 0.478 146 L N 3.384 124.725 121.223 0.197 0.000 2.272 146 L HA 0.763 5.103 4.340 0.000 0.000 0.289 146 L C -0.475 176.473 176.870 0.129 0.000 1.032 146 L CA -0.193 54.768 54.840 0.201 0.000 0.810 146 L CB 1.399 43.621 42.059 0.271 0.000 1.205 146 L HN 0.732 nan 8.230 nan 0.000 0.422 147 V N 6.290 126.289 119.914 0.142 0.000 2.304 147 V HA 0.501 4.621 4.120 0.000 0.000 0.278 147 V C -0.158 176.075 176.094 0.231 0.000 1.018 147 V CA -0.627 61.744 62.300 0.118 0.000 0.814 147 V CB 0.762 32.650 31.823 0.108 0.000 1.021 147 V HN 0.866 nan 8.190 nan 0.000 0.440 148 K N 2.305 122.806 120.400 0.168 0.000 2.444 148 K HA 0.832 5.152 4.320 0.000 0.000 0.252 148 K C 0.485 177.170 176.600 0.141 0.000 0.993 148 K CA -0.341 56.052 56.287 0.177 0.000 0.847 148 K CB 2.177 34.775 32.500 0.165 0.000 1.340 148 K HN 0.873 nan 8.250 nan 0.000 0.446 149 G N 0.857 109.705 108.800 0.079 0.000 2.198 149 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 149 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 149 G C -0.635 174.329 174.900 0.106 0.000 1.042 149 G CA 0.976 46.111 45.100 0.059 0.000 0.791 149 G HN 0.776 nan 8.290 nan 0.000 0.502 150 Y N -1.989 118.368 120.300 0.096 0.000 2.567 150 Y HA 0.887 5.437 4.550 0.000 0.000 0.333 150 Y C -0.519 175.590 175.900 0.347 0.000 1.106 150 Y CA -3.277 54.861 58.100 0.063 0.000 1.157 150 Y CB 1.527 39.917 38.460 -0.116 0.000 1.277 150 Y HN 0.527 nan 8.280 nan 0.000 0.490 151 F N 3.236 123.422 119.950 0.394 0.000 2.680 151 F HA 0.518 5.045 4.527 0.000 0.000 0.315 151 F C -3.027 173.037 175.800 0.440 0.000 1.099 151 F CA -1.731 56.524 58.000 0.425 0.000 1.033 151 F CB 2.008 41.142 39.000 0.222 0.000 1.285 151 F HN 0.503 nan 8.300 nan 0.000 0.457 152 P HA 0.246 nan 4.420 nan 0.000 0.306 152 P C -0.979 176.197 177.300 -0.206 0.000 1.309 152 P CA -0.207 62.340 63.100 -0.921 0.000 0.759 152 P CB 1.261 32.443 31.700 -0.864 0.000 1.314 153 E N 0.051 120.021 120.200 -0.385 0.000 2.345 153 E HA 0.290 4.640 4.350 0.000 0.000 0.259 153 E C -1.800 174.658 176.600 -0.236 0.000 1.117 153 E CA -1.148 55.091 56.400 -0.270 0.000 0.913 153 E CB 0.249 29.663 29.700 -0.477 0.000 1.057 153 E HN 0.446 nan 8.360 nan 0.000 0.432 154 P HA 0.356 nan 4.420 nan 0.000 0.319 154 P C -1.029 176.131 177.300 -0.234 0.000 1.291 154 P CA -0.527 62.473 63.100 -0.168 0.000 0.817 154 P CB 1.336 32.951 31.700 -0.142 0.000 1.349 155 V N -4.934 114.836 119.914 -0.239 0.000 2.876 155 V HA 0.747 4.867 4.120 0.000 0.000 0.312 155 V C -0.733 175.260 176.094 -0.169 0.000 1.085 155 V CA -0.517 61.618 62.300 -0.275 0.000 0.945 155 V CB 1.431 32.964 31.823 -0.484 0.000 1.017 155 V HN 0.466 nan 8.190 nan 0.000 0.428 156 T N 2.964 117.430 114.554 -0.146 0.000 2.791 156 T HA 0.637 4.987 4.350 0.000 0.000 0.288 156 T C -0.491 174.134 174.700 -0.125 0.000 0.999 156 T CA -0.314 61.721 62.100 -0.108 0.000 0.952 156 T CB 1.337 70.151 68.868 -0.091 0.000 0.938 156 T HN 0.742 nan 8.240 nan 0.000 0.444 157 V N 4.700 124.545 119.914 -0.114 0.000 2.398 157 V HA 0.688 4.808 4.120 0.000 0.000 0.286 157 V C 0.576 176.556 176.094 -0.190 0.000 1.026 157 V CA -0.736 61.455 62.300 -0.181 0.000 0.868 157 V CB 1.420 33.157 31.823 -0.143 0.000 0.982 157 V HN 1.072 nan 8.190 nan 0.000 0.443 158 T N 0.385 114.754 114.554 -0.308 0.000 2.916 158 T HA 0.725 5.075 4.350 0.000 0.000 0.292 158 T C -1.346 173.059 174.700 -0.491 0.000 1.064 158 T CA -0.768 61.196 62.100 -0.227 0.000 1.011 158 T CB 1.804 70.604 68.868 -0.112 0.000 1.152 158 T HN 0.448 nan 8.240 nan 0.000 0.510 159 W N 0.858 122.140 121.300 -0.029 0.000 2.600 159 W HA 0.548 5.208 4.660 0.000 0.000 0.325 159 W C -0.094 176.416 176.519 -0.015 0.000 1.034 159 W CA -0.479 56.851 57.345 -0.025 0.000 1.226 159 W CB 0.853 30.290 29.460 -0.039 0.000 1.379 159 W HN 0.776 nan 8.180 nan 0.000 0.466 160 N N 2.186 120.979 118.700 0.155 0.000 2.714 160 N HA -0.234 4.506 4.740 0.000 0.000 0.253 160 N C 0.138 175.679 175.510 0.051 0.000 1.024 160 N CA 1.622 54.733 53.050 0.102 0.000 0.726 160 N CB -1.619 36.944 38.487 0.127 0.000 0.908 160 N HN 0.566 nan 8.380 nan 0.000 0.542 161 S N -2.647 113.056 115.700 0.006 0.000 3.587 161 S HA -0.165 4.305 4.470 0.000 0.000 0.337 161 S C 1.408 176.010 174.600 0.004 0.000 1.119 161 S CA 1.846 60.040 58.200 -0.010 0.000 0.976 161 S CB -1.538 61.661 63.200 -0.002 0.000 0.922 161 S HN 1.633 nan 8.310 nan 0.000 0.503 162 G N -0.252 108.561 108.800 0.021 0.000 2.217 162 G HA2 -0.353 3.607 3.960 0.000 0.000 0.246 162 G HA3 -0.353 3.607 3.960 0.000 0.000 0.246 162 G C 0.930 175.857 174.900 0.045 0.000 0.990 162 G CA 0.853 45.972 45.100 0.031 0.000 0.627 162 G HN 1.691 nan 8.290 nan 0.000 0.522 163 S N -1.046 114.683 115.700 0.049 0.000 2.507 163 S HA 0.379 4.849 4.470 0.000 0.000 0.235 163 S C 0.830 175.462 174.600 0.053 0.000 0.988 163 S CA 1.264 59.491 58.200 0.045 0.000 0.944 163 S CB 0.314 63.540 63.200 0.043 0.000 0.762 163 S HN 1.091 nan 8.310 nan 0.000 0.526 164 L N 1.022 122.296 121.223 0.085 0.000 2.324 164 L HA 0.786 5.126 4.340 0.000 0.000 0.274 164 L C 0.599 177.516 176.870 0.079 0.000 1.012 164 L CA 0.199 55.084 54.840 0.076 0.000 0.859 164 L CB 0.739 42.865 42.059 0.112 0.000 1.224 164 L HN 0.175 nan 8.230 nan 0.000 0.429 165 S N 2.315 118.030 115.700 0.025 0.000 2.564 165 S HA 0.493 4.963 4.470 0.000 0.000 0.231 165 S C 1.102 175.674 174.600 -0.047 0.000 1.067 165 S CA 0.612 58.819 58.200 0.011 0.000 0.908 165 S CB -0.136 63.070 63.200 0.009 0.000 0.809 165 S HN 0.687 nan 8.310 nan 0.000 0.491 166 S N 0.596 116.258 115.700 -0.064 0.000 2.548 166 S HA 0.508 4.978 4.470 0.000 0.000 0.277 166 S C 1.259 175.760 174.600 -0.165 0.000 1.315 166 S CA -0.050 58.092 58.200 -0.097 0.000 1.050 166 S CB -0.283 62.875 63.200 -0.070 0.000 0.918 166 S HN 1.828 nan 8.310 nan 0.000 0.497 167 G N 0.820 109.489 108.800 -0.218 0.000 2.137 167 G HA2 -0.082 3.878 3.960 0.000 0.000 0.237 167 G HA3 -0.082 3.878 3.960 0.000 0.000 0.237 167 G C 0.009 174.625 174.900 -0.472 0.000 1.002 167 G CA 0.137 45.048 45.100 -0.314 0.000 0.702 167 G HN 1.337 nan 8.290 nan 0.000 0.515 168 V N 1.989 121.635 119.914 -0.446 0.000 2.435 168 V HA 0.654 4.774 4.120 0.000 0.000 0.290 168 V C -0.208 175.609 176.094 -0.461 0.000 1.030 168 V CA -0.942 61.107 62.300 -0.418 0.000 0.881 168 V CB 1.694 33.421 31.823 -0.159 0.000 0.983 168 V HN 0.355 nan 8.190 nan 0.000 0.445 169 H N 2.088 121.046 119.070 -0.186 0.000 2.823 169 H HA 0.425 4.981 4.556 0.000 0.000 0.332 169 H C -0.570 174.527 175.328 -0.386 0.000 0.980 169 H CA -0.493 55.345 56.048 -0.350 0.000 1.286 169 H CB 1.966 31.390 29.762 -0.564 0.000 1.541 169 H HN 0.518 nan 8.280 nan 0.000 0.521 170 T N 5.153 119.605 114.554 -0.170 0.000 2.821 170 T HA 0.272 4.622 4.350 0.000 0.000 0.307 170 T C 0.346 174.965 174.700 -0.136 0.000 1.034 170 T CA -0.545 61.515 62.100 -0.067 0.000 0.953 170 T CB -0.155 68.740 68.868 0.044 0.000 0.968 170 T HN 0.164 nan 8.240 nan 0.000 0.462 171 F N 3.678 123.703 119.950 0.125 0.000 2.506 171 F HA 0.324 4.851 4.527 0.000 0.000 0.351 171 F C -1.597 174.259 175.800 0.094 0.000 1.136 171 F CA -2.093 55.962 58.000 0.093 0.000 1.298 171 F CB -0.224 38.826 39.000 0.083 0.000 1.145 171 F HN 0.332 nan 8.300 nan 0.000 0.593 172 P HA 0.177 nan 4.420 nan 0.000 0.269 172 P C -0.901 176.524 177.300 0.208 0.000 1.209 172 P CA -0.223 62.986 63.100 0.181 0.000 0.776 172 P CB 0.545 32.332 31.700 0.146 0.000 0.876 173 A N 2.276 125.215 122.820 0.199 0.000 2.366 173 A HA 0.495 4.815 4.320 0.000 0.000 0.249 173 A C -0.052 177.677 177.584 0.242 0.000 1.084 173 A CA -0.229 51.955 52.037 0.245 0.000 0.794 173 A CB 0.046 19.211 19.000 0.275 0.000 1.034 173 A HN 0.456 nan 8.150 nan 0.000 0.491 174 V N -0.113 119.925 119.914 0.206 0.000 2.604 174 V HA 0.719 4.839 4.120 0.000 0.000 0.305 174 V C -0.596 175.517 176.094 0.032 0.000 1.043 174 V CA -0.927 61.444 62.300 0.120 0.000 0.888 174 V CB 1.146 33.003 31.823 0.057 0.000 0.995 174 V HN 0.924 nan 8.190 nan 0.000 0.429 175 L N 3.714 124.886 121.223 -0.086 0.000 2.289 175 L HA 0.718 5.058 4.340 0.000 0.000 0.285 175 L C -0.305 176.432 176.870 -0.221 0.000 1.049 175 L CA 0.277 54.890 54.840 -0.378 0.000 0.804 175 L CB 1.268 43.007 42.059 -0.533 0.000 1.195 175 L HN 1.040 nan 8.230 nan 0.000 0.428 176 Q N 4.326 123.989 119.800 -0.229 0.000 2.280 176 Q HA 0.550 4.890 4.340 0.000 0.000 0.259 176 Q C -0.229 175.679 176.000 -0.154 0.000 0.964 176 Q CA 0.217 55.933 55.803 -0.146 0.000 0.844 176 Q CB 1.546 30.229 28.738 -0.092 0.000 1.334 176 Q HN 1.135 nan 8.270 nan 0.000 0.423 177 S N 2.066 117.682 115.700 -0.140 0.000 3.697 177 S HA -0.135 4.335 4.470 0.000 0.000 0.388 177 S C 0.617 175.101 174.600 -0.193 0.000 0.941 177 S CA 2.047 60.165 58.200 -0.137 0.000 1.247 177 S CB -2.683 60.457 63.200 -0.100 0.000 0.904 177 S HN 1.750 nan 8.310 nan 0.000 0.518 178 D N -1.629 118.615 120.400 -0.260 0.000 2.811 178 D HA 0.013 4.653 4.640 0.000 0.000 0.231 178 D C 0.171 176.237 176.300 -0.390 0.000 1.157 178 D CA 1.636 55.389 54.000 -0.413 0.000 0.716 178 D CB -1.975 38.558 40.800 -0.445 0.000 1.077 178 D HN 1.872 nan 8.370 nan 0.000 0.428 179 L N -1.805 119.252 121.223 -0.278 0.000 2.472 179 L HA 0.693 5.033 4.340 0.000 0.000 0.260 179 L C -0.522 176.168 176.870 -0.299 0.000 0.963 179 L CA -1.243 53.502 54.840 -0.157 0.000 0.829 179 L CB 2.115 44.118 42.059 -0.093 0.000 1.348 179 L HN 0.237 nan 8.230 nan 0.000 0.408 180 Y N 0.292 120.405 120.300 -0.311 0.000 2.403 180 Y HA 0.671 5.221 4.550 0.000 0.000 0.323 180 Y C 0.362 175.948 175.900 -0.523 0.000 1.226 180 Y CA -0.363 57.432 58.100 -0.508 0.000 1.235 180 Y CB 2.212 40.164 38.460 -0.845 0.000 1.248 180 Y HN 0.376 nan 8.280 nan 0.000 0.489 181 T N 3.584 118.113 114.554 -0.043 0.000 2.956 181 T HA 0.678 5.028 4.350 0.000 0.000 0.312 181 T C -1.611 173.207 174.700 0.196 0.000 1.151 181 T CA -0.706 61.450 62.100 0.094 0.000 1.024 181 T CB 1.399 70.310 68.868 0.073 0.000 1.140 181 T HN 0.515 nan 8.240 nan 0.000 0.473 182 L N -0.621 120.761 121.223 0.266 0.000 2.720 182 L HA 1.014 5.354 4.340 0.000 0.000 0.261 182 L C -0.983 176.043 176.870 0.259 0.000 1.046 182 L CA -0.719 54.282 54.840 0.269 0.000 0.886 182 L CB 1.563 43.808 42.059 0.310 0.000 1.493 182 L HN 0.527 nan 8.230 nan 0.000 0.407 183 S N -0.354 115.534 115.700 0.313 0.000 2.595 183 S HA 0.854 5.324 4.470 0.000 0.000 0.281 183 S C -1.230 173.625 174.600 0.424 0.000 1.117 183 S CA -0.570 57.827 58.200 0.329 0.000 0.873 183 S CB 1.829 65.201 63.200 0.285 0.000 1.108 183 S HN 0.918 nan 8.310 nan 0.000 0.477 184 S N 0.958 116.889 115.700 0.385 0.000 2.521 184 S HA 0.721 5.191 4.470 0.000 0.000 0.295 184 S C -0.859 173.977 174.600 0.393 0.000 1.098 184 S CA -0.464 57.973 58.200 0.395 0.000 0.999 184 S CB 1.473 64.950 63.200 0.461 0.000 1.034 184 S HN 0.624 nan 8.310 nan 0.000 0.483 185 S N 2.900 118.719 115.700 0.197 0.000 2.501 185 S HA 0.817 5.287 4.470 0.000 0.000 0.301 185 S C -1.131 173.242 174.600 -0.377 0.000 1.096 185 S CA -0.523 57.677 58.200 0.001 0.000 1.063 185 S CB 1.380 64.678 63.200 0.164 0.000 1.042 185 S HN 0.921 nan 8.310 nan 0.000 0.494 186 V N 3.881 123.433 119.914 -0.604 0.000 2.808 186 V HA 0.728 4.848 4.120 0.000 0.000 0.308 186 V C -1.109 174.668 176.094 -0.528 0.000 1.099 186 V CA -0.151 61.660 62.300 -0.816 0.000 0.920 186 V CB 2.322 33.203 31.823 -1.571 0.000 1.014 186 V HN 0.996 nan 8.190 nan 0.000 0.425 187 T N 6.015 120.328 114.554 -0.402 0.000 2.840 187 T HA 0.689 5.039 4.350 0.000 0.000 0.287 187 T C -0.620 173.947 174.700 -0.222 0.000 0.991 187 T CA -0.281 61.655 62.100 -0.272 0.000 0.964 187 T CB 1.365 70.121 68.868 -0.187 0.000 0.954 187 T HN 1.154 nan 8.240 nan 0.000 0.438 188 V N 1.570 121.374 119.914 -0.184 0.000 3.102 188 V HA 0.830 4.950 4.120 0.000 0.000 0.312 188 V C -3.126 172.937 176.094 -0.052 0.000 1.135 188 V CA -3.457 58.778 62.300 -0.109 0.000 1.022 188 V CB 1.730 33.500 31.823 -0.089 0.000 1.056 188 V HN 0.468 nan 8.190 nan 0.000 0.436 189 P HA 0.159 nan 4.420 nan 0.000 0.265 189 P C 1.003 178.330 177.300 0.046 0.000 1.193 189 P CA 0.624 63.730 63.100 0.010 0.000 0.765 189 P CB 0.867 32.576 31.700 0.016 0.000 0.823 190 S N 1.564 117.295 115.700 0.051 0.000 2.400 190 S HA -0.189 4.281 4.470 0.000 0.000 0.232 190 S C 1.794 176.465 174.600 0.119 0.000 1.025 190 S CA 1.609 59.868 58.200 0.098 0.000 0.993 190 S CB -1.402 61.844 63.200 0.076 0.000 0.808 190 S HN 0.528 nan 8.310 nan 0.000 0.478 191 S N 2.147 117.893 115.700 0.076 0.000 2.474 191 S HA -0.049 4.421 4.470 0.000 0.000 0.235 191 S C 1.823 176.465 174.600 0.072 0.000 0.997 191 S CA 0.888 59.125 58.200 0.062 0.000 0.949 191 S CB -0.787 62.436 63.200 0.038 0.000 0.766 191 S HN 0.798 nan 8.310 nan 0.000 0.517 192 S N -1.395 114.364 115.700 0.099 0.000 2.575 192 S HA 0.223 4.693 4.470 0.000 0.000 0.215 192 S C -0.218 174.493 174.600 0.185 0.000 0.966 192 S CA -0.790 57.475 58.200 0.108 0.000 0.911 192 S CB -0.461 62.793 63.200 0.089 0.000 0.780 192 S HN 0.734 nan 8.310 nan 0.000 0.514 193 W N 2.835 124.134 121.300 -0.001 0.000 2.819 193 W HA 0.586 5.246 4.660 0.000 0.000 0.337 193 W C -2.544 173.980 176.519 0.007 0.000 1.077 193 W CA -1.995 55.353 57.345 0.005 0.000 1.226 193 W CB 1.768 31.228 29.460 -0.000 0.000 1.419 193 W HN -0.155 nan 8.180 nan 0.000 0.502 194 P HA -0.028 nan 4.420 nan 0.000 0.255 194 P C 1.108 178.238 177.300 -0.284 0.000 1.301 194 P CA 0.850 63.389 63.100 -0.935 0.000 0.817 194 P CB 0.133 31.164 31.700 -1.116 0.000 1.259 195 S N 0.029 115.645 115.700 -0.140 0.000 2.374 195 S HA -0.164 4.306 4.470 0.000 0.000 0.227 195 S C 0.784 175.382 174.600 -0.004 0.000 1.037 195 S CA 0.873 59.039 58.200 -0.057 0.000 1.024 195 S CB -0.794 62.393 63.200 -0.022 0.000 0.861 195 S HN 0.325 nan 8.310 nan 0.000 0.456 196 E N 1.325 121.556 120.200 0.052 0.000 2.151 196 E HA 0.394 4.744 4.350 0.000 0.000 0.275 196 E C -0.512 176.181 176.600 0.155 0.000 0.936 196 E CA -0.418 56.035 56.400 0.089 0.000 0.777 196 E CB 1.592 31.348 29.700 0.094 0.000 1.108 196 E HN 0.221 nan 8.360 nan 0.000 0.401 197 T N 1.543 116.175 114.554 0.131 0.000 2.906 197 T HA 0.118 4.468 4.350 0.000 0.000 0.320 197 T C -0.421 174.419 174.700 0.234 0.000 1.088 197 T CA -0.139 62.068 62.100 0.178 0.000 1.120 197 T CB 0.303 69.244 68.868 0.120 0.000 1.000 197 T HN 0.154 nan 8.240 nan 0.000 0.550 198 V N 4.764 124.856 119.914 0.297 0.000 2.524 198 V HA 0.486 4.606 4.120 0.000 0.000 0.297 198 V C -0.290 175.989 176.094 0.309 0.000 1.035 198 V CA -0.725 61.746 62.300 0.285 0.000 0.867 198 V CB 2.227 34.170 31.823 0.199 0.000 1.004 198 V HN 1.105 nan 8.190 nan 0.000 0.426 199 T N 3.377 118.103 114.554 0.288 0.000 2.921 199 T HA 0.403 4.753 4.350 0.000 0.000 0.297 199 T C -0.285 174.402 174.700 -0.022 0.000 1.013 199 T CA -0.498 61.697 62.100 0.158 0.000 0.990 199 T CB 1.427 70.340 68.868 0.074 0.000 1.023 199 T HN 0.938 nan 8.240 nan 0.000 0.447 200 C N 2.825 121.911 119.300 -0.357 0.000 2.405 200 C HA 0.789 5.249 4.460 0.000 0.000 0.365 200 C C -0.139 174.541 174.990 -0.516 0.000 1.233 200 C CA -0.971 57.443 59.018 -1.007 0.000 2.230 200 C CB -0.801 26.022 27.740 -1.528 0.000 2.443 200 C HN 0.905 nan 8.230 nan 0.000 0.556 201 N N 1.324 119.728 118.700 -0.493 0.000 2.372 201 N HA 0.616 5.356 4.740 0.000 0.000 0.285 201 N C -1.343 174.000 175.510 -0.278 0.000 1.008 201 N CA -0.556 52.324 53.050 -0.284 0.000 0.880 201 N CB 1.984 40.354 38.487 -0.196 0.000 1.239 201 N HN 0.634 nan 8.380 nan 0.000 0.484 202 V N 1.209 120.997 119.914 -0.211 0.000 2.376 202 V HA 0.734 4.854 4.120 0.000 0.000 0.287 202 V C -0.306 175.707 176.094 -0.136 0.000 1.015 202 V CA -0.836 61.352 62.300 -0.187 0.000 0.834 202 V CB 1.081 32.792 31.823 -0.187 0.000 1.001 202 V HN 0.817 nan 8.190 nan 0.000 0.428 203 A N 3.458 126.204 122.820 -0.125 0.000 2.292 203 A HA 0.666 4.986 4.320 0.000 0.000 0.319 203 A C -0.335 177.204 177.584 -0.076 0.000 1.206 203 A CA -0.406 51.578 52.037 -0.088 0.000 0.835 203 A CB 0.454 19.401 19.000 -0.089 0.000 1.164 203 A HN 0.945 nan 8.150 nan 0.000 0.505 204 H N 4.662 123.638 119.070 -0.156 0.000 2.541 204 H HA 0.281 4.837 4.556 0.000 0.000 0.246 204 H C -2.369 172.895 175.328 -0.107 0.000 1.341 204 H CA -1.621 54.324 56.048 -0.173 0.000 1.469 204 H CB 1.394 31.045 29.762 -0.185 0.000 1.472 204 H HN 0.366 nan 8.280 nan 0.000 0.503 205 P HA -0.213 nan 4.420 nan 0.000 0.218 205 P C 1.416 178.576 177.300 -0.234 0.000 1.154 205 P CA 2.307 65.274 63.100 -0.221 0.000 0.872 205 P CB 0.191 31.772 31.700 -0.199 0.000 0.790 206 A N -0.539 122.018 122.820 -0.437 0.000 2.024 206 A HA -0.162 4.158 4.320 0.000 0.000 0.220 206 A C 2.032 179.593 177.584 -0.038 0.000 1.164 206 A CA 2.183 54.068 52.037 -0.255 0.000 0.643 206 A CB -1.177 17.634 19.000 -0.315 0.000 0.806 206 A HN 0.374 nan 8.150 nan 0.000 0.451 207 S N -2.514 113.228 115.700 0.070 0.000 2.578 207 S HA 0.306 4.776 4.470 0.000 0.000 0.231 207 S C 0.468 175.119 174.600 0.086 0.000 0.994 207 S CA 0.666 58.966 58.200 0.166 0.000 0.956 207 S CB -0.236 63.142 63.200 0.297 0.000 0.870 207 S HN 0.726 nan 8.310 nan 0.000 0.494 208 S N 1.556 117.273 115.700 0.028 0.000 3.614 208 S HA -0.134 4.336 4.470 0.000 0.000 0.360 208 S C 0.302 174.913 174.600 0.018 0.000 1.023 208 S CA 1.023 59.227 58.200 0.007 0.000 1.114 208 S CB -2.534 60.670 63.200 0.007 0.000 0.907 208 S HN 1.186 nan 8.310 nan 0.000 0.470 209 T N -1.727 112.848 114.554 0.036 0.000 2.893 209 T HA 0.732 5.082 4.350 0.000 0.000 0.291 209 T C -0.938 173.761 174.700 -0.002 0.000 1.028 209 T CA -0.933 61.179 62.100 0.020 0.000 0.995 209 T CB 2.504 71.390 68.868 0.029 0.000 1.051 209 T HN 0.311 nan 8.240 nan 0.000 0.470 210 K N 2.269 122.654 120.400 -0.025 0.000 2.637 210 K HA 0.564 4.884 4.320 0.000 0.000 0.248 210 K C -1.027 175.540 176.600 -0.054 0.000 0.971 210 K CA -0.807 55.452 56.287 -0.047 0.000 0.858 210 K CB 1.637 34.108 32.500 -0.048 0.000 1.170 210 K HN 0.781 nan 8.250 nan 0.000 0.443 211 V N -0.239 119.631 119.914 -0.073 0.000 2.815 211 V HA 0.648 4.768 4.120 0.000 0.000 0.314 211 V C -0.721 175.317 176.094 -0.092 0.000 1.064 211 V CA -0.697 61.559 62.300 -0.073 0.000 0.952 211 V CB 1.877 33.656 31.823 -0.074 0.000 1.020 211 V HN 0.655 nan 8.190 nan 0.000 0.439 212 D N 1.752 122.108 120.400 -0.073 0.000 2.326 212 D HA 0.674 5.314 4.640 0.000 0.000 0.248 212 D C -0.887 175.377 176.300 -0.060 0.000 1.001 212 D CA -0.389 53.564 54.000 -0.078 0.000 0.961 212 D CB 2.160 42.931 40.800 -0.048 0.000 1.183 212 D HN 0.691 nan 8.370 nan 0.000 0.502 213 K N 1.286 121.652 120.400 -0.056 0.000 2.729 213 K HA 0.123 4.443 4.320 0.000 0.000 0.269 213 K C -1.112 175.510 176.600 0.038 0.000 1.065 213 K CA -0.492 55.789 56.287 -0.009 0.000 1.000 213 K CB 0.797 33.284 32.500 -0.022 0.000 1.283 213 K HN 0.231 nan 8.250 nan 0.000 0.491 214 K N 4.522 124.965 120.400 0.072 0.000 2.382 214 K HA 0.217 4.537 4.320 0.000 0.000 0.275 214 K C -0.299 176.410 176.600 0.182 0.000 1.009 214 K CA -0.339 56.024 56.287 0.128 0.000 0.970 214 K CB 0.490 33.058 32.500 0.112 0.000 0.934 214 K HN 0.515 nan 8.250 nan 0.000 0.479 215 I N 6.373 127.102 120.570 0.265 0.000 2.306 215 I HA 0.125 4.295 4.170 0.000 0.000 0.288 215 I C 0.005 176.411 176.117 0.481 0.000 1.036 215 I CA -0.639 60.853 61.300 0.321 0.000 1.221 215 I CB 0.510 38.677 38.000 0.279 0.000 1.385 215 I HN 0.357 nan 8.210 nan 0.000 0.472 216 V N 6.039 126.171 119.914 0.364 0.000 2.667 216 V HA 0.718 4.838 4.120 0.000 0.000 0.308 216 V C -2.330 173.947 176.094 0.305 0.000 1.048 216 V CA -2.009 60.463 62.300 0.287 0.000 0.928 216 V CB 1.481 33.373 31.823 0.115 0.000 1.004 216 V HN 0.540 nan 8.190 nan 0.000 0.444 217 P HA 0.123 nan 4.420 nan 0.000 0.266 217 P C -0.425 176.941 177.300 0.110 0.000 1.193 217 P CA -0.065 63.113 63.100 0.130 0.000 0.770 217 P CB 0.477 32.065 31.700 -0.187 0.000 0.836 218 R N 0.680 121.259 120.500 0.132 0.000 2.537 218 R HA 0.241 4.581 4.340 0.000 0.000 0.280 218 R C 1.111 177.440 176.300 0.048 0.000 1.058 218 R CA 0.453 56.605 56.100 0.087 0.000 1.057 218 R CB -0.531 29.821 30.300 0.086 0.000 0.973 218 R HN 0.647 nan 8.270 nan 0.000 0.438 219 D N 0.000 120.422 120.400 0.037 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.012 54.000 0.021 0.000 0.868 219 D CB 0.000 40.812 40.800 0.021 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683