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 2fjf_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIS DYWIHWVRQA PGKGLEWVAG DATA SEQUENCE ITPAGGYTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARFV DATA SEQUENCE FFLPYAMDYW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXX GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.015 0.000 1.382 1 E CA 0.000 56.406 56.400 0.010 0.000 0.976 1 E CB 0.000 29.710 29.700 0.016 0.000 0.812 2 V N 3.310 123.181 119.914 -0.073 0.000 2.557 2 V HA 0.035 4.155 4.120 0.000 0.000 0.301 2 V C 0.497 176.483 176.094 -0.180 0.000 1.026 2 V CA 1.000 63.182 62.300 -0.198 0.000 1.137 2 V CB 0.479 31.932 31.823 -0.617 0.000 0.917 2 V HN 0.552 nan 8.190 nan 0.000 0.484 3 Q N 4.350 124.124 119.800 -0.043 0.000 2.647 3 Q HA 0.681 5.021 4.340 0.000 0.000 0.283 3 Q C -2.258 173.799 176.000 0.095 0.000 0.943 3 Q CA -1.102 54.729 55.803 0.046 0.000 0.813 3 Q CB 1.771 30.548 28.738 0.066 0.000 1.477 3 Q HN 0.402 nan 8.270 nan 0.000 0.393 4 L N 1.746 123.045 121.223 0.127 0.000 2.349 4 L HA 0.651 4.991 4.340 0.000 0.000 0.278 4 L C -1.424 175.499 176.870 0.089 0.000 0.996 4 L CA -0.725 54.175 54.840 0.101 0.000 0.825 4 L CB 2.086 44.221 42.059 0.127 0.000 1.243 4 L HN 0.697 nan 8.230 nan 0.000 0.412 5 V N 4.448 124.392 119.914 0.050 0.000 2.409 5 V HA 0.446 4.566 4.120 0.000 0.000 0.290 5 V C -0.108 176.029 176.094 0.070 0.000 1.017 5 V CA -0.804 61.534 62.300 0.064 0.000 0.841 5 V CB 1.732 33.580 31.823 0.042 0.000 1.003 5 V HN 0.704 nan 8.190 nan 0.000 0.426 6 E N 2.849 123.114 120.200 0.107 0.000 2.283 6 E HA 0.772 5.122 4.350 0.000 0.000 0.267 6 E C -0.179 176.493 176.600 0.119 0.000 1.045 6 E CA -0.425 56.062 56.400 0.146 0.000 0.884 6 E CB 2.031 31.858 29.700 0.212 0.000 1.106 6 E HN 0.758 nan 8.360 nan 0.000 0.408 7 S N -0.731 115.047 115.700 0.130 0.000 2.688 7 S HA 0.723 5.193 4.470 0.000 0.000 0.275 7 S C 0.535 175.176 174.600 0.069 0.000 1.175 7 S CA -0.141 58.108 58.200 0.082 0.000 0.818 7 S CB 1.537 64.775 63.200 0.064 0.000 1.157 7 S HN 0.847 nan 8.310 nan 0.000 0.482 8 G N -0.330 108.483 108.800 0.021 0.000 2.284 8 G HA2 0.034 3.994 3.960 0.000 0.000 0.216 8 G HA3 0.034 3.994 3.960 0.000 0.000 0.216 8 G C 0.780 175.639 174.900 -0.067 0.000 1.009 8 G CA 0.201 45.289 45.100 -0.021 0.000 0.625 8 G HN 1.675 nan 8.290 nan 0.000 0.501 9 G N 0.180 108.944 108.800 -0.059 0.000 2.664 9 G HA2 0.676 4.636 3.960 0.000 0.000 0.242 9 G HA3 0.676 4.636 3.960 0.000 0.000 0.242 9 G C 0.619 175.475 174.900 -0.073 0.000 1.225 9 G CA 1.201 46.250 45.100 -0.085 0.000 0.849 9 G HN 1.776 nan 8.290 nan 0.000 0.581 10 G N -1.007 107.747 108.800 -0.078 0.000 2.336 10 G HA2 0.348 4.308 3.960 0.000 0.000 0.286 10 G HA3 0.348 4.308 3.960 0.000 0.000 0.286 10 G C -1.491 173.375 174.900 -0.055 0.000 1.269 10 G CA -0.897 44.162 45.100 -0.067 0.000 0.873 10 G HN 0.834 nan 8.290 nan 0.000 0.494 11 L N 1.241 122.440 121.223 -0.040 0.000 2.264 11 L HA 0.679 5.019 4.340 0.000 0.000 0.289 11 L C -0.204 176.676 176.870 0.016 0.000 1.044 11 L CA -0.782 54.057 54.840 -0.001 0.000 0.807 11 L CB 0.946 43.019 42.059 0.023 0.000 1.192 11 L HN 0.556 nan 8.230 nan 0.000 0.425 12 V N 1.878 121.809 119.914 0.029 0.000 2.962 12 V HA 0.436 4.556 4.120 0.000 0.000 0.313 12 V C -0.452 175.670 176.094 0.048 0.000 1.099 12 V CA -1.191 61.122 62.300 0.021 0.000 0.971 12 V CB 1.697 33.509 31.823 -0.018 0.000 1.028 12 V HN 0.607 nan 8.190 nan 0.000 0.430 13 Q N 1.662 121.484 119.800 0.037 0.000 2.364 13 Q HA 0.273 4.613 4.340 0.000 0.000 0.267 13 Q C -2.453 173.567 176.000 0.034 0.000 0.999 13 Q CA -1.399 54.427 55.803 0.039 0.000 0.886 13 Q CB 0.600 29.353 28.738 0.025 0.000 1.243 13 Q HN 0.496 nan 8.270 nan 0.000 0.415 14 P HA -0.059 nan 4.420 nan 0.000 0.264 14 P C 0.602 177.917 177.300 0.026 0.000 1.183 14 P CA 1.148 64.271 63.100 0.037 0.000 0.763 14 P CB 0.296 32.018 31.700 0.035 0.000 0.807 15 G N 1.629 110.445 108.800 0.026 0.000 2.175 15 G HA2 -0.156 3.804 3.960 0.000 0.000 0.244 15 G HA3 -0.156 3.804 3.960 0.000 0.000 0.244 15 G C 0.608 175.512 174.900 0.006 0.000 0.982 15 G CA -0.122 44.988 45.100 0.017 0.000 0.641 15 G HN 0.886 nan 8.290 nan 0.000 0.527 16 G N -0.320 108.480 108.800 0.001 0.000 2.525 16 G HA2 0.773 4.733 3.960 0.000 0.000 0.287 16 G HA3 0.773 4.733 3.960 0.000 0.000 0.287 16 G C 0.248 175.123 174.900 -0.041 0.000 1.350 16 G CA 0.764 45.853 45.100 -0.018 0.000 1.039 16 G HN 1.649 nan 8.290 nan 0.000 0.513 17 S N -1.623 114.036 115.700 -0.068 0.000 2.599 17 S HA 0.827 5.297 4.470 0.000 0.000 0.287 17 S C -0.977 173.536 174.600 -0.145 0.000 1.105 17 S CA -0.802 57.329 58.200 -0.114 0.000 0.899 17 S CB 2.030 65.166 63.200 -0.106 0.000 1.100 17 S HN 0.604 nan 8.310 nan 0.000 0.482 18 L N 0.335 121.430 121.223 -0.214 0.000 2.582 18 L HA 0.601 4.942 4.340 0.000 0.000 0.257 18 L C -1.115 175.586 176.870 -0.281 0.000 0.974 18 L CA -0.614 54.089 54.840 -0.229 0.000 0.851 18 L CB 2.651 44.552 42.059 -0.263 0.000 1.424 18 L HN 0.880 nan 8.230 nan 0.000 0.412 19 R N 2.293 122.656 120.500 -0.229 0.000 2.451 19 R HA 0.552 4.892 4.340 0.000 0.000 0.307 19 R C -1.657 174.541 176.300 -0.170 0.000 0.965 19 R CA -0.756 55.211 56.100 -0.221 0.000 0.865 19 R CB 1.361 31.556 30.300 -0.176 0.000 1.174 19 R HN 0.310 nan 8.270 nan 0.000 0.455 20 L N 2.986 124.053 121.223 -0.258 0.000 2.305 20 L HA 0.377 4.717 4.340 0.000 0.000 0.281 20 L C 0.178 177.110 176.870 0.103 0.000 1.085 20 L CA 0.247 54.972 54.840 -0.191 0.000 0.813 20 L CB 1.489 43.200 42.059 -0.580 0.000 1.157 20 L HN 0.696 nan 8.230 nan 0.000 0.436 21 S N 2.166 118.016 115.700 0.251 0.000 2.568 21 S HA 0.625 5.095 4.470 0.000 0.000 0.302 21 S C -0.585 174.185 174.600 0.283 0.000 1.082 21 S CA -0.740 57.645 58.200 0.308 0.000 1.009 21 S CB 1.724 65.103 63.200 0.298 0.000 1.069 21 S HN 0.733 nan 8.310 nan 0.000 0.500 22 c N 3.644 122.313 118.600 0.116 0.000 2.978 22 c HA 0.772 5.342 4.570 0.000 0.000 0.274 22 c C 0.269 174.302 174.090 -0.096 0.000 1.087 22 c CA -0.165 56.175 56.329 0.019 0.000 1.453 22 c CB -1.017 41.417 42.510 -0.128 0.000 1.838 22 c HN 1.143 nan 8.230 nan 0.000 0.470 23 A N 4.097 126.877 122.820 -0.065 0.000 2.320 23 A HA 0.747 5.067 4.320 0.000 0.000 0.287 23 A C 0.481 177.992 177.584 -0.121 0.000 1.181 23 A CA 0.271 52.246 52.037 -0.104 0.000 0.831 23 A CB 0.493 19.457 19.000 -0.060 0.000 1.102 23 A HN 1.696 nan 8.150 nan 0.000 0.513 24 A N 2.683 125.371 122.820 -0.221 0.000 2.310 24 A HA 0.705 5.025 4.320 0.000 0.000 0.299 24 A C 0.358 177.743 177.584 -0.330 0.000 1.147 24 A CA -0.298 51.526 52.037 -0.355 0.000 0.818 24 A CB 0.499 19.014 19.000 -0.809 0.000 1.096 24 A HN 0.875 nan 8.150 nan 0.000 0.495 25 S N -0.198 115.359 115.700 -0.238 0.000 2.566 25 S HA 0.668 5.138 4.470 0.000 0.000 0.298 25 S C 0.831 175.372 174.600 -0.098 0.000 1.083 25 S CA 0.168 58.277 58.200 -0.153 0.000 0.978 25 S CB 1.666 64.828 63.200 -0.064 0.000 1.073 25 S HN 2.248 nan 8.310 nan 0.000 0.491 26 G N 1.019 109.782 108.800 -0.061 0.000 2.187 26 G HA2 -0.229 3.731 3.960 0.000 0.000 0.261 26 G HA3 -0.229 3.731 3.960 0.000 0.000 0.261 26 G C -0.165 174.815 174.900 0.134 0.000 1.000 26 G CA 1.216 46.327 45.100 0.018 0.000 0.718 26 G HN 1.382 nan 8.290 nan 0.000 0.519 27 F N -2.553 117.351 119.950 -0.076 0.000 2.842 27 F HA 0.660 5.187 4.527 0.000 0.000 0.319 27 F C -0.463 175.336 175.800 -0.002 0.000 1.159 27 F CA -0.682 57.298 58.000 -0.033 0.000 0.902 27 F CB 0.668 39.614 39.000 -0.090 0.000 1.311 27 F HN 0.591 nan 8.300 nan 0.000 0.453 28 T N 1.106 115.706 114.554 0.077 0.000 2.758 28 T HA 0.449 4.799 4.350 0.000 0.000 0.285 28 T C 1.006 175.756 174.700 0.085 0.000 0.981 28 T CA -0.238 61.822 62.100 -0.066 0.000 0.965 28 T CB 0.991 69.883 68.868 0.041 0.000 0.927 28 T HN 0.876 nan 8.240 nan 0.000 0.448 29 I N 2.775 123.263 120.570 -0.138 0.000 2.194 29 I HA -0.157 4.013 4.170 0.000 0.000 0.246 29 I C 2.365 178.609 176.117 0.212 0.000 1.093 29 I CA 1.733 63.081 61.300 0.081 0.000 1.355 29 I CB -2.009 35.957 38.000 -0.056 0.000 1.046 29 I HN 0.779 nan 8.210 nan 0.000 0.413 30 S N -0.101 115.667 115.700 0.114 0.000 2.537 30 S HA -0.135 4.335 4.470 0.000 0.000 0.240 30 S C 1.410 176.070 174.600 0.099 0.000 0.981 30 S CA 1.006 59.258 58.200 0.087 0.000 0.948 30 S CB -0.743 62.483 63.200 0.043 0.000 0.759 30 S HN 0.492 nan 8.310 nan 0.000 0.531 31 D N -0.001 120.504 120.400 0.175 0.000 2.323 31 D HA 0.205 4.845 4.640 0.000 0.000 0.209 31 D C -0.292 175.927 176.300 -0.136 0.000 0.973 31 D CA 0.640 54.664 54.000 0.039 0.000 0.874 31 D CB 0.082 40.917 40.800 0.059 0.000 0.930 31 D HN 0.485 nan 8.370 nan 0.000 0.521 32 Y N -1.571 118.817 120.300 0.148 0.000 2.598 32 Y HA 0.366 4.916 4.550 0.000 0.000 0.340 32 Y C -0.259 175.747 175.900 0.176 0.000 1.038 32 Y CA -1.379 56.818 58.100 0.162 0.000 1.100 32 Y CB 0.767 39.333 38.460 0.177 0.000 1.281 32 Y HN -0.242 nan 8.280 nan 0.000 0.488 33 W N 2.333 123.733 121.300 0.167 0.000 2.184 33 W HA 0.436 5.096 4.660 0.000 0.000 0.338 33 W C -0.735 175.778 176.519 -0.010 0.000 1.257 33 W CA -0.152 57.223 57.345 0.051 0.000 1.243 33 W CB 0.359 29.806 29.460 -0.021 0.000 1.122 33 W HN 0.007 nan 8.180 nan 0.000 0.585 34 I N 3.730 124.387 120.570 0.145 0.000 2.406 34 I HA 0.177 4.347 4.170 0.000 0.000 0.290 34 I C -0.192 175.875 176.117 -0.082 0.000 0.999 34 I CA -1.066 60.227 61.300 -0.011 0.000 1.124 34 I CB 1.026 38.997 38.000 -0.049 0.000 1.289 34 I HN 0.343 nan 8.210 nan 0.000 0.441 35 H N 4.279 123.375 119.070 0.043 0.000 2.472 35 H HA 0.301 4.857 4.556 0.000 0.000 0.338 35 H C -1.205 174.023 175.328 -0.167 0.000 1.133 35 H CA -0.334 55.775 56.048 0.102 0.000 1.216 35 H CB 1.621 31.477 29.762 0.156 0.000 1.497 35 H HN 0.469 nan 8.280 nan 0.000 0.500 36 W N 2.009 123.402 121.300 0.155 0.000 2.391 36 W HA 0.459 5.119 4.660 0.000 0.000 0.311 36 W C -0.471 176.071 176.519 0.039 0.000 1.087 36 W CA -0.432 56.985 57.345 0.120 0.000 1.209 36 W CB 1.258 30.811 29.460 0.156 0.000 1.273 36 W HN 0.136 nan 8.180 nan 0.000 0.482 37 V N 4.493 124.615 119.914 0.346 0.000 2.656 37 V HA 0.617 4.737 4.120 0.000 0.000 0.307 37 V C -0.215 176.047 176.094 0.280 0.000 1.051 37 V CA -1.326 61.142 62.300 0.280 0.000 0.893 37 V CB 1.796 33.815 31.823 0.327 0.000 0.999 37 V HN 0.592 nan 8.190 nan 0.000 0.426 38 R N 3.029 123.579 120.500 0.085 0.000 2.854 38 R HA 0.826 5.166 4.340 0.000 0.000 0.271 38 R C -1.024 175.265 176.300 -0.018 0.000 0.994 38 R CA -0.929 55.072 56.100 -0.166 0.000 0.945 38 R CB 2.227 32.068 30.300 -0.765 0.000 1.194 38 R HN 0.625 nan 8.270 nan 0.000 0.476 39 Q N 1.839 121.617 119.800 -0.038 0.000 2.303 39 Q HA 0.482 4.822 4.340 0.000 0.000 0.267 39 Q C -1.377 174.629 176.000 0.010 0.000 1.011 39 Q CA -0.592 55.242 55.803 0.051 0.000 0.740 39 Q CB 2.102 30.947 28.738 0.178 0.000 1.250 39 Q HN 0.845 nan 8.270 nan 0.000 0.458 40 A N 4.898 127.729 122.820 0.019 0.000 2.425 40 A HA 0.475 4.795 4.320 0.000 0.000 0.249 40 A C -2.247 175.368 177.584 0.053 0.000 1.084 40 A CA -1.248 50.812 52.037 0.038 0.000 0.781 40 A CB -0.131 18.896 19.000 0.045 0.000 1.019 40 A HN 0.620 nan 8.150 nan 0.000 0.490 41 P HA 0.082 nan 4.420 nan 0.000 0.251 41 P C 0.983 178.320 177.300 0.061 0.000 1.154 41 P CA 2.328 65.467 63.100 0.066 0.000 0.805 41 P CB -0.042 31.708 31.700 0.082 0.000 0.759 42 G N 2.104 110.937 108.800 0.056 0.000 2.143 42 G HA2 -0.270 3.690 3.960 0.000 0.000 0.249 42 G HA3 -0.270 3.690 3.960 0.000 0.000 0.249 42 G C 0.255 175.181 174.900 0.043 0.000 0.981 42 G CA 0.051 45.181 45.100 0.049 0.000 0.665 42 G HN 0.505 nan 8.290 nan 0.000 0.528 43 K N -0.519 119.909 120.400 0.046 0.000 2.380 43 K HA 0.665 4.985 4.320 0.000 0.000 0.243 43 K C 1.313 177.939 176.600 0.043 0.000 1.071 43 K CA -0.451 55.861 56.287 0.042 0.000 0.942 43 K CB 0.912 33.438 32.500 0.043 0.000 1.324 43 K HN 0.198 nan 8.250 nan 0.000 0.517 44 G N 0.210 109.035 108.800 0.041 0.000 2.504 44 G HA2 0.385 4.345 3.960 0.000 0.000 0.257 44 G HA3 0.385 4.345 3.960 0.000 0.000 0.257 44 G C -0.762 174.175 174.900 0.063 0.000 1.451 44 G CA -0.675 44.450 45.100 0.042 0.000 1.059 44 G HN 0.288 nan 8.290 nan 0.000 0.550 45 L N 0.108 121.373 121.223 0.070 0.000 2.296 45 L HA 0.438 4.778 4.340 0.000 0.000 0.286 45 L C -0.008 176.935 176.870 0.121 0.000 1.023 45 L CA -0.281 54.628 54.840 0.115 0.000 0.812 45 L CB 1.842 43.980 42.059 0.132 0.000 1.223 45 L HN 0.428 nan 8.230 nan 0.000 0.421 46 E N 3.007 123.287 120.200 0.133 0.000 2.182 46 E HA 0.092 4.442 4.350 0.000 0.000 0.258 46 E C -1.403 175.312 176.600 0.190 0.000 0.879 46 E CA -0.813 55.670 56.400 0.139 0.000 0.754 46 E CB 1.246 30.997 29.700 0.085 0.000 1.162 46 E HN 0.500 nan 8.360 nan 0.000 0.419 47 W N 5.249 126.576 121.300 0.045 0.000 2.257 47 W HA 0.025 4.685 4.660 0.000 0.000 0.337 47 W C -0.096 176.500 176.519 0.128 0.000 1.321 47 W CA 0.310 57.689 57.345 0.056 0.000 1.267 47 W CB 0.735 30.169 29.460 -0.043 0.000 1.187 47 W HN 0.333 nan 8.180 nan 0.000 0.565 48 V N 4.699 124.231 119.914 -0.636 0.000 2.996 48 V HA 0.483 4.603 4.120 0.000 0.000 0.235 48 V C 0.597 176.160 176.094 -0.885 0.000 1.205 48 V CA 0.848 62.850 62.300 -0.496 0.000 1.225 48 V CB -0.093 31.735 31.823 0.008 0.000 0.995 48 V HN 0.726 nan 8.190 nan 0.000 0.484 49 A N -1.175 121.069 122.820 -0.961 0.000 2.608 49 A HA 0.792 5.112 4.320 0.000 0.000 0.292 49 A C -0.572 177.110 177.584 0.163 0.000 1.066 49 A CA 0.153 51.895 52.037 -0.490 0.000 0.676 49 A CB 1.498 20.528 19.000 0.050 0.000 1.277 49 A HN 0.528 nan 8.150 nan 0.000 0.413 50 G N 0.143 109.282 108.800 0.566 0.000 2.701 50 G HA2 0.680 4.640 3.960 0.000 0.000 0.300 50 G HA3 0.680 4.640 3.960 0.000 0.000 0.300 50 G C -0.976 174.171 174.900 0.411 0.000 1.410 50 G CA -0.475 45.050 45.100 0.708 0.000 1.014 50 G HN 1.104 nan 8.290 nan 0.000 0.509 51 I N -0.332 120.358 120.570 0.199 0.000 2.577 51 I HA 0.630 4.800 4.170 0.000 0.000 0.305 51 I C 0.576 176.517 176.117 -0.293 0.000 0.986 51 I CA -0.798 60.489 61.300 -0.021 0.000 1.189 51 I CB 1.855 39.861 38.000 0.010 0.000 1.355 51 I HN 0.241 nan 8.210 nan 0.000 0.476 52 T N 4.225 118.479 114.554 -0.501 0.000 2.913 52 T HA 0.362 4.712 4.350 0.000 0.000 0.287 52 T C -2.424 172.043 174.700 -0.388 0.000 1.008 52 T CA -0.946 60.658 62.100 -0.826 0.000 1.067 52 T CB 0.847 69.400 68.868 -0.524 0.000 0.996 52 T HN 0.422 nan 8.240 nan 0.000 0.513 53 P HA 0.170 nan 4.420 nan 0.000 0.264 53 P C 0.218 177.470 177.300 -0.081 0.000 1.183 53 P CA 0.661 63.693 63.100 -0.113 0.000 0.763 53 P CB 0.214 31.860 31.700 -0.090 0.000 0.807 54 A N 3.485 126.286 122.820 -0.031 0.000 3.153 54 A HA -0.074 4.246 4.320 0.000 0.000 0.265 54 A C 1.400 178.969 177.584 -0.024 0.000 1.212 54 A CA 1.328 53.355 52.037 -0.017 0.000 1.018 54 A CB -2.501 16.492 19.000 -0.013 0.000 1.130 54 A HN 1.168 nan 8.150 nan 0.000 0.873 55 G N -2.487 106.286 108.800 -0.045 0.000 2.246 55 G HA2 0.053 4.013 3.960 0.000 0.000 0.273 55 G HA3 0.053 4.013 3.960 0.000 0.000 0.273 55 G C 1.744 176.612 174.900 -0.054 0.000 1.055 55 G CA 1.150 46.222 45.100 -0.046 0.000 0.851 55 G HN 2.219 nan 8.290 nan 0.000 0.500 56 G N -1.191 107.576 108.800 -0.054 0.000 2.394 56 G HA2 0.293 4.253 3.960 0.000 0.000 0.215 56 G HA3 0.293 4.253 3.960 0.000 0.000 0.215 56 G C 0.538 175.462 174.900 0.039 0.000 1.165 56 G CA 1.326 46.425 45.100 -0.002 0.000 0.784 56 G HN 0.657 nan 8.290 nan 0.000 0.535 57 Y N -1.874 118.310 120.300 -0.193 0.000 2.689 57 Y HA 0.592 5.142 4.550 0.000 0.000 0.333 57 Y C -0.793 174.887 175.900 -0.367 0.000 1.190 57 Y CA -0.732 57.204 58.100 -0.273 0.000 1.063 57 Y CB 2.319 40.618 38.460 -0.268 0.000 1.294 57 Y HN -0.078 nan 8.280 nan 0.000 0.466 58 T N 1.759 116.020 114.554 -0.488 0.000 2.993 58 T HA 0.612 4.963 4.350 0.000 0.000 0.312 58 T C -2.180 172.166 174.700 -0.590 0.000 1.115 58 T CA -0.485 61.367 62.100 -0.413 0.000 1.027 58 T CB 0.513 69.222 68.868 -0.265 0.000 1.116 58 T HN 0.412 nan 8.240 nan 0.000 0.464 59 Y N 1.934 122.175 120.300 -0.098 0.000 2.492 59 Y HA 0.679 5.229 4.550 0.000 0.000 0.346 59 Y C -1.038 174.755 175.900 -0.179 0.000 0.997 59 Y CA -1.026 57.142 58.100 0.113 0.000 1.025 59 Y CB 1.768 40.557 38.460 0.547 0.000 1.263 59 Y HN 0.581 nan 8.280 nan 0.000 0.454 60 Y N 0.367 121.018 120.300 0.585 0.000 2.492 60 Y HA 0.713 5.263 4.550 0.000 0.000 0.346 60 Y C 0.043 176.133 175.900 0.317 0.000 0.997 60 Y CA -1.589 56.657 58.100 0.243 0.000 1.025 60 Y CB 1.786 40.325 38.460 0.133 0.000 1.263 60 Y HN 0.745 nan 8.280 nan 0.000 0.454 61 A N 1.126 124.094 122.820 0.248 0.000 2.445 61 A HA 0.114 4.434 4.320 0.000 0.000 0.242 61 A C 0.636 178.335 177.584 0.192 0.000 1.075 61 A CA -0.104 52.116 52.037 0.305 0.000 0.777 61 A CB 0.125 19.222 19.000 0.162 0.000 1.013 61 A HN 0.938 nan 8.150 nan 0.000 0.493 62 D N 0.696 121.201 120.400 0.176 0.000 2.182 62 D HA -0.147 4.493 4.640 0.000 0.000 0.201 62 D C 2.164 178.482 176.300 0.029 0.000 0.986 62 D CA 2.240 56.303 54.000 0.106 0.000 0.847 62 D CB -0.006 40.852 40.800 0.097 0.000 0.942 62 D HN 0.633 nan 8.370 nan 0.000 0.467 63 S N -1.216 114.484 115.700 0.001 0.000 2.603 63 S HA 0.047 4.517 4.470 0.000 0.000 0.220 63 S C 1.506 175.995 174.600 -0.186 0.000 0.967 63 S CA 0.037 58.200 58.200 -0.061 0.000 0.920 63 S CB 0.577 63.756 63.200 -0.036 0.000 0.773 63 S HN 0.089 nan 8.310 nan 0.000 0.529 64 V N 0.016 119.791 119.914 -0.231 0.000 3.480 64 V HA 0.308 4.428 4.120 0.000 0.000 0.263 64 V C 0.671 176.540 176.094 -0.374 0.000 1.442 64 V CA -0.291 61.690 62.300 -0.531 0.000 1.053 64 V CB 0.236 31.669 31.823 -0.649 0.000 0.846 64 V HN 0.340 nan 8.190 nan 0.000 0.440 65 K N 0.842 121.146 120.400 -0.160 0.000 2.491 65 K HA 0.190 4.510 4.320 0.000 0.000 0.279 65 K C 1.254 177.746 176.600 -0.180 0.000 1.026 65 K CA 1.222 57.417 56.287 -0.154 0.000 1.070 65 K CB 0.148 32.663 32.500 0.024 0.000 0.887 65 K HN 0.498 nan 8.250 nan 0.000 0.481 66 G N 3.794 112.448 108.800 -0.243 0.000 2.225 66 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 66 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 66 G C 0.886 175.720 174.900 -0.110 0.000 0.988 66 G CA 0.403 45.414 45.100 -0.148 0.000 0.625 66 G HN 0.719 nan 8.290 nan 0.000 0.527 67 R N -1.401 119.032 120.500 -0.111 0.000 2.257 67 R HA 0.379 4.719 4.340 0.000 0.000 0.195 67 R C 0.011 176.501 176.300 0.317 0.000 0.921 67 R CA 0.332 56.465 56.100 0.053 0.000 1.069 67 R CB 0.412 30.719 30.300 0.011 0.000 1.115 67 R HN 0.259 nan 8.270 nan 0.000 0.571 68 F N 0.577 120.394 119.950 -0.222 0.000 2.508 68 F HA 0.410 4.937 4.527 0.000 0.000 0.325 68 F C 0.177 175.832 175.800 -0.243 0.000 1.090 68 F CA -1.218 56.670 58.000 -0.186 0.000 0.945 68 F CB 1.974 40.914 39.000 -0.100 0.000 1.156 68 F HN -0.314 nan 8.300 nan 0.000 0.463 69 T N 4.069 118.670 114.554 0.079 0.000 2.829 69 T HA 0.552 4.902 4.350 0.000 0.000 0.280 69 T C -0.512 174.346 174.700 0.264 0.000 0.999 69 T CA -0.439 61.764 62.100 0.172 0.000 0.983 69 T CB 1.761 70.674 68.868 0.074 0.000 0.968 69 T HN 0.503 nan 8.240 nan 0.000 0.446 70 I N 2.230 123.059 120.570 0.432 0.000 2.392 70 I HA 0.703 4.873 4.170 0.000 0.000 0.295 70 I C -0.107 176.158 176.117 0.246 0.000 0.985 70 I CA 0.236 61.726 61.300 0.317 0.000 1.221 70 I CB 1.142 39.343 38.000 0.335 0.000 1.366 70 I HN 0.640 nan 8.210 nan 0.000 0.467 71 S N 4.326 120.184 115.700 0.263 0.000 2.703 71 S HA 0.935 5.405 4.470 0.000 0.000 0.273 71 S C -1.655 173.097 174.600 0.253 0.000 1.178 71 S CA -0.085 58.248 58.200 0.221 0.000 0.838 71 S CB 1.634 64.955 63.200 0.201 0.000 1.178 71 S HN 0.946 nan 8.310 nan 0.000 0.494 72 A N 0.953 123.907 122.820 0.222 0.000 2.610 72 A HA 0.676 4.996 4.320 0.000 0.000 0.291 72 A C -2.239 175.467 177.584 0.205 0.000 1.086 72 A CA -0.407 51.720 52.037 0.150 0.000 0.677 72 A CB 1.748 20.770 19.000 0.038 0.000 1.278 72 A HN 0.613 nan 8.150 nan 0.000 0.414 73 D N 1.043 121.553 120.400 0.183 0.000 2.454 73 D HA 0.342 4.982 4.640 0.000 0.000 0.247 73 D C 1.386 177.722 176.300 0.059 0.000 1.129 73 D CA 0.445 54.542 54.000 0.162 0.000 0.877 73 D CB 1.346 42.303 40.800 0.262 0.000 1.082 73 D HN 0.608 nan 8.370 nan 0.000 0.537 74 T N 0.231 114.806 114.554 0.036 0.000 2.803 74 T HA -0.233 4.117 4.350 0.000 0.000 0.269 74 T C 1.808 176.507 174.700 -0.001 0.000 1.052 74 T CA 1.733 63.836 62.100 0.006 0.000 1.136 74 T CB -0.239 68.635 68.868 0.010 0.000 0.864 74 T HN 0.281 nan 8.240 nan 0.000 0.467 75 S N 0.877 116.585 115.700 0.014 0.000 2.447 75 S HA 0.050 4.520 4.470 0.000 0.000 0.233 75 S C 1.860 176.463 174.600 0.005 0.000 1.006 75 S CA 0.663 58.869 58.200 0.009 0.000 0.957 75 S CB -0.306 62.904 63.200 0.017 0.000 0.773 75 S HN 0.530 nan 8.310 nan 0.000 0.507 76 K N 0.697 121.105 120.400 0.014 0.000 2.358 76 K HA 0.324 4.644 4.320 0.000 0.000 0.197 76 K C 0.247 176.821 176.600 -0.043 0.000 1.025 76 K CA 0.039 56.331 56.287 0.008 0.000 1.104 76 K CB 0.015 32.555 32.500 0.066 0.000 0.855 76 K HN 0.345 nan 8.250 nan 0.000 0.531 77 N N 1.182 119.842 118.700 -0.066 0.000 2.707 77 N HA -0.169 4.571 4.740 0.000 0.000 0.253 77 N C -1.649 173.756 175.510 -0.175 0.000 0.998 77 N CA 1.113 54.084 53.050 -0.131 0.000 0.751 77 N CB -0.860 37.528 38.487 -0.165 0.000 0.920 77 N HN 0.064 nan 8.380 nan 0.000 0.539 78 T N -0.373 114.070 114.554 -0.184 0.000 2.916 78 T HA 0.779 5.129 4.350 0.000 0.000 0.298 78 T C -0.172 174.231 174.700 -0.496 0.000 1.031 78 T CA -0.019 61.892 62.100 -0.314 0.000 0.993 78 T CB 1.763 70.449 68.868 -0.303 0.000 1.045 78 T HN 0.376 nan 8.240 nan 0.000 0.454 79 A N 2.443 125.005 122.820 -0.431 0.000 2.269 79 A HA 0.907 5.227 4.320 0.000 0.000 0.319 79 A C -1.563 175.790 177.584 -0.385 0.000 1.110 79 A CA -0.541 51.312 52.037 -0.308 0.000 0.847 79 A CB 0.606 19.576 19.000 -0.051 0.000 1.161 79 A HN 0.785 nan 8.150 nan 0.000 0.497 80 Y N -0.942 119.560 120.300 0.337 0.000 2.524 80 Y HA 0.577 5.127 4.550 0.000 0.000 0.347 80 Y C -0.701 175.284 175.900 0.142 0.000 1.005 80 Y CA -0.834 57.413 58.100 0.245 0.000 1.025 80 Y CB 2.045 40.549 38.460 0.074 0.000 1.275 80 Y HN 0.522 nan 8.280 nan 0.000 0.460 81 L N 2.922 124.048 121.223 -0.162 0.000 2.318 81 L HA 0.507 4.847 4.340 0.000 0.000 0.277 81 L C -0.741 175.869 176.870 -0.433 0.000 1.008 81 L CA -0.661 53.856 54.840 -0.537 0.000 0.846 81 L CB 1.245 42.461 42.059 -1.405 0.000 1.220 81 L HN 0.691 nan 8.230 nan 0.000 0.423 82 Q N 4.876 124.515 119.800 -0.269 0.000 2.294 82 Q HA 0.499 4.839 4.340 0.000 0.000 0.257 82 Q C -1.260 174.450 176.000 -0.484 0.000 0.955 82 Q CA 0.472 56.095 55.803 -0.300 0.000 0.936 82 Q CB 0.936 29.575 28.738 -0.166 0.000 1.188 82 Q HN 0.658 nan 8.270 nan 0.000 0.420 83 M N 4.532 123.753 119.600 -0.631 0.000 2.043 83 M HA 0.437 4.917 4.480 0.000 0.000 0.322 83 M C -0.885 175.185 176.300 -0.384 0.000 0.962 83 M CA -0.562 54.162 55.300 -0.960 0.000 0.927 83 M CB 1.119 33.011 32.600 -1.180 0.000 1.466 83 M HN 0.523 nan 8.290 nan 0.000 0.412 84 N N 0.813 119.439 118.700 -0.122 0.000 2.443 84 N HA 0.375 5.115 4.740 0.000 0.000 0.293 84 N C -0.311 175.249 175.510 0.084 0.000 1.159 84 N CA -0.323 52.717 53.050 -0.016 0.000 0.904 84 N CB 1.634 40.115 38.487 -0.010 0.000 1.214 84 N HN 0.619 nan 8.380 nan 0.000 0.513 85 S N 0.052 115.776 115.700 0.040 0.000 3.292 85 S HA -0.190 4.280 4.470 0.000 0.000 0.360 85 S C 0.308 174.965 174.600 0.095 0.000 0.930 85 S CA 0.138 58.369 58.200 0.051 0.000 1.317 85 S CB -1.520 61.704 63.200 0.041 0.000 0.920 85 S HN 0.380 nan 8.310 nan 0.000 0.540 86 L N 1.446 122.717 121.223 0.080 0.000 2.452 86 L HA 0.381 4.721 4.340 0.000 0.000 0.267 86 L C 1.077 177.999 176.870 0.087 0.000 1.188 86 L CA 0.281 55.187 54.840 0.110 0.000 0.821 86 L CB 0.425 42.514 42.059 0.050 0.000 1.102 86 L HN 0.426 nan 8.230 nan 0.000 0.470 87 R N 1.123 121.685 120.500 0.102 0.000 2.854 87 R HA 0.526 4.866 4.340 0.000 0.000 0.271 87 R C 0.651 177.003 176.300 0.088 0.000 0.994 87 R CA -0.427 55.719 56.100 0.077 0.000 0.945 87 R CB 1.335 31.672 30.300 0.060 0.000 1.194 87 R HN 0.671 nan 8.270 nan 0.000 0.476 88 A N 1.620 124.485 122.820 0.075 0.000 1.903 88 A HA -0.246 4.074 4.320 0.000 0.000 0.219 88 A C 1.631 179.273 177.584 0.097 0.000 1.191 88 A CA 2.137 54.225 52.037 0.085 0.000 0.638 88 A CB -0.621 18.420 19.000 0.069 0.000 0.823 88 A HN 0.866 nan 8.150 nan 0.000 0.451 89 E N -0.135 120.116 120.200 0.085 0.000 2.516 89 E HA -0.135 4.215 4.350 0.000 0.000 0.199 89 E C -0.046 176.624 176.600 0.117 0.000 1.069 89 E CA 0.969 57.421 56.400 0.086 0.000 0.876 89 E CB -0.394 29.343 29.700 0.061 0.000 0.843 89 E HN 0.561 nan 8.360 nan 0.000 0.530 90 D N 1.300 121.794 120.400 0.157 0.000 2.349 90 D HA 0.000 4.640 4.640 0.000 0.000 0.215 90 D C -0.119 176.363 176.300 0.304 0.000 1.016 90 D CA 0.344 54.498 54.000 0.258 0.000 0.870 90 D CB 0.136 41.117 40.800 0.302 0.000 0.917 90 D HN 0.062 nan 8.370 nan 0.000 0.524 91 T N 1.622 116.299 114.554 0.205 0.000 2.793 91 T HA 0.403 4.753 4.350 0.000 0.000 0.289 91 T C 0.225 175.032 174.700 0.178 0.000 0.956 91 T CA 0.087 62.303 62.100 0.192 0.000 1.177 91 T CB 0.617 69.573 68.868 0.148 0.000 0.897 91 T HN 0.139 nan 8.240 nan 0.000 0.533 92 A N 3.239 126.191 122.820 0.220 0.000 2.522 92 A HA 0.583 4.903 4.320 0.000 0.000 0.291 92 A C -0.949 176.712 177.584 0.129 0.000 1.039 92 A CA -0.835 51.256 52.037 0.089 0.000 0.643 92 A CB 0.771 19.695 19.000 -0.127 0.000 1.310 92 A HN 0.536 nan 8.150 nan 0.000 0.436 93 V N 1.164 121.072 119.914 -0.009 0.000 2.530 93 V HA 0.358 4.478 4.120 0.000 0.000 0.282 93 V C -1.005 174.978 176.094 -0.185 0.000 1.048 93 V CA 0.220 62.474 62.300 -0.077 0.000 0.997 93 V CB 0.470 32.169 31.823 -0.208 0.000 0.987 93 V HN 0.638 nan 8.190 nan 0.000 0.477 94 Y N 4.538 124.754 120.300 -0.140 0.000 2.331 94 Y HA 0.517 5.067 4.550 0.000 0.000 0.338 94 Y C -0.194 175.760 175.900 0.089 0.000 0.976 94 Y CA -0.637 57.502 58.100 0.065 0.000 1.137 94 Y CB 1.006 39.549 38.460 0.138 0.000 1.172 94 Y HN 0.524 nan 8.280 nan 0.000 0.478 95 Y N 2.285 122.864 120.300 0.465 0.000 2.342 95 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 95 Y C 0.392 176.400 175.900 0.179 0.000 1.067 95 Y CA -1.054 57.273 58.100 0.379 0.000 1.128 95 Y CB 1.159 39.913 38.460 0.490 0.000 1.200 95 Y HN 0.677 nan 8.280 nan 0.000 0.464 96 c N 1.125 119.705 118.600 -0.034 0.000 2.391 96 c HA 1.011 5.581 4.570 0.000 0.000 0.339 96 c C -0.132 173.752 174.090 -0.344 0.000 1.205 96 c CA -0.673 55.302 56.329 -0.590 0.000 1.937 96 c CB 0.235 42.009 42.510 -1.225 0.000 2.341 96 c HN 0.994 nan 8.230 nan 0.000 0.516 97 A N 2.835 125.378 122.820 -0.461 0.000 2.572 97 A HA 0.897 5.217 4.320 0.000 0.000 0.295 97 A C -0.569 176.848 177.584 -0.279 0.000 1.072 97 A CA -0.839 50.851 52.037 -0.579 0.000 0.691 97 A CB 1.219 19.446 19.000 -1.287 0.000 1.291 97 A HN 1.211 nan 8.150 nan 0.000 0.404 98 R N 0.276 120.654 120.500 -0.205 0.000 2.598 98 R HA 0.875 5.215 4.340 0.000 0.000 0.279 98 R C -1.358 175.011 176.300 0.114 0.000 0.984 98 R CA -0.346 55.726 56.100 -0.047 0.000 0.999 98 R CB 1.302 31.439 30.300 -0.271 0.000 1.114 98 R HN 1.033 nan 8.270 nan 0.000 0.493 99 F N 1.476 121.486 119.950 0.101 0.000 2.678 99 F HA 0.598 5.125 4.527 0.000 0.000 0.308 99 F C -2.095 173.799 175.800 0.158 0.000 1.118 99 F CA -0.724 57.309 58.000 0.055 0.000 0.959 99 F CB 2.030 40.992 39.000 -0.063 0.000 1.305 99 F HN 0.417 nan 8.300 nan 0.000 0.443 100 V N 5.034 124.320 119.914 -1.047 0.000 3.120 100 V HA 0.331 4.451 4.120 0.000 0.000 0.303 100 V C -0.533 174.810 176.094 -1.252 0.000 1.238 100 V CA -0.522 61.296 62.300 -0.804 0.000 1.008 100 V CB 2.302 33.947 31.823 -0.297 0.000 1.064 100 V HN 0.800 nan 8.190 nan 0.000 0.434 101 F N 3.038 122.565 119.950 -0.705 0.000 2.802 101 F HA 0.200 4.727 4.527 0.000 0.000 0.300 101 F C 0.712 176.447 175.800 -0.108 0.000 1.168 101 F CA 0.394 58.160 58.000 -0.390 0.000 1.433 101 F CB 0.045 38.922 39.000 -0.206 0.000 1.115 101 F HN 0.334 nan 8.300 nan 0.000 0.582 102 F N 0.264 120.250 119.950 0.059 0.000 2.399 102 F HA 0.144 4.672 4.527 0.000 0.000 0.313 102 F C 0.592 176.474 175.800 0.137 0.000 1.202 102 F CA -1.564 56.492 58.000 0.093 0.000 1.192 102 F CB -0.151 38.849 39.000 0.001 0.000 1.256 102 F HN -0.397 nan 8.300 nan 0.000 0.558 103 L N 3.465 124.880 121.223 0.320 0.000 2.543 103 L HA 0.012 4.352 4.340 0.000 0.000 0.285 103 L C -1.198 175.674 176.870 0.003 0.000 1.236 103 L CA -0.826 54.044 54.840 0.050 0.000 0.871 103 L CB -0.410 41.652 42.059 0.006 0.000 1.121 103 L HN 0.402 nan 8.230 nan 0.000 0.501 104 P HA 0.038 nan 4.420 nan 0.000 0.258 104 P C -0.225 176.751 177.300 -0.540 0.000 1.416 104 P CA -0.421 62.480 63.100 -0.331 0.000 0.927 104 P CB -0.353 31.227 31.700 -0.201 0.000 1.444 105 Y N -1.706 118.555 120.300 -0.065 0.000 2.980 105 Y HA -0.054 4.496 4.550 0.000 0.000 0.214 105 Y C -0.147 175.822 175.900 0.115 0.000 1.147 105 Y CA -0.235 57.774 58.100 -0.151 0.000 0.827 105 Y CB -2.649 35.769 38.460 -0.070 0.000 1.149 105 Y HN 0.357 nan 8.280 nan 0.000 0.449 106 A N 1.743 124.657 122.820 0.157 0.000 2.583 106 A HA 0.843 5.163 4.320 0.000 0.000 0.289 106 A C -0.482 177.225 177.584 0.205 0.000 1.151 106 A CA -1.373 50.781 52.037 0.194 0.000 0.695 106 A CB 1.080 20.110 19.000 0.050 0.000 1.290 106 A HN 0.400 nan 8.150 nan 0.000 0.419 107 M N 2.412 122.105 119.600 0.155 0.000 2.261 107 M HA 0.177 4.657 4.480 0.000 0.000 0.349 107 M C 0.076 176.460 176.300 0.139 0.000 1.305 107 M CA -0.422 54.912 55.300 0.056 0.000 1.240 107 M CB 0.406 32.895 32.600 -0.185 0.000 1.394 107 M HN 0.816 nan 8.290 nan 0.000 0.438 108 D N 1.606 122.024 120.400 0.029 0.000 2.183 108 D HA -0.091 4.549 4.640 0.000 0.000 0.205 108 D C -0.221 175.940 176.300 -0.232 0.000 0.962 108 D CA 1.239 55.188 54.000 -0.086 0.000 0.849 108 D CB -0.021 40.706 40.800 -0.122 0.000 0.978 108 D HN 0.366 nan 8.370 nan 0.000 0.488 109 Y N -1.087 119.215 120.300 0.004 0.000 2.376 109 Y HA 0.444 4.994 4.550 0.000 0.000 0.340 109 Y C -0.680 175.241 175.900 0.034 0.000 0.965 109 Y CA -1.162 56.967 58.100 0.049 0.000 1.078 109 Y CB 1.484 39.875 38.460 -0.115 0.000 1.193 109 Y HN -0.206 nan 8.280 nan 0.000 0.452 110 W N 0.752 122.103 121.300 0.084 0.000 2.882 110 W HA 0.707 5.367 4.660 0.000 0.000 0.345 110 W C 0.303 176.882 176.519 0.100 0.000 1.125 110 W CA -1.245 56.131 57.345 0.052 0.000 1.167 110 W CB 1.170 30.608 29.460 -0.037 0.000 1.431 110 W HN 0.662 nan 8.180 nan 0.000 0.543 111 G N 0.323 109.329 108.800 0.344 0.000 2.588 111 G HA2 0.340 4.300 3.960 0.000 0.000 0.281 111 G HA3 0.340 4.300 3.960 0.000 0.000 0.281 111 G C 0.061 175.205 174.900 0.405 0.000 1.236 111 G CA -0.393 44.884 45.100 0.294 0.000 0.969 111 G HN 0.481 nan 8.290 nan 0.000 0.504 112 Q N -0.791 119.194 119.800 0.308 0.000 2.432 112 Q HA 0.394 4.734 4.340 0.000 0.000 0.205 112 Q C 1.091 177.299 176.000 0.346 0.000 0.945 112 Q CA 0.317 56.304 55.803 0.307 0.000 0.924 112 Q CB -0.133 28.712 28.738 0.178 0.000 1.016 112 Q HN 1.455 nan 8.270 nan 0.000 0.503 113 G N 0.095 109.034 108.800 0.232 0.000 2.719 113 G HA2 0.004 3.964 3.960 0.000 0.000 0.686 113 G HA3 0.004 3.964 3.960 0.000 0.000 0.686 113 G C -0.534 174.365 174.900 -0.003 0.000 1.201 113 G CA -0.506 44.512 45.100 -0.138 0.000 0.768 113 G HN 0.333 nan 8.290 nan 0.000 0.629 114 T N 0.490 115.062 114.554 0.030 0.000 2.887 114 T HA 0.698 5.048 4.350 0.000 0.000 0.288 114 T C 0.305 175.029 174.700 0.040 0.000 1.021 114 T CA -0.866 61.259 62.100 0.040 0.000 1.000 114 T CB 2.363 71.264 68.868 0.055 0.000 1.034 114 T HN 0.908 nan 8.240 nan 0.000 0.467 115 L N 2.946 124.177 121.223 0.015 0.000 2.313 115 L HA 0.485 4.825 4.340 0.000 0.000 0.282 115 L C -0.941 175.944 176.870 0.024 0.000 1.092 115 L CA -0.604 54.252 54.840 0.027 0.000 0.831 115 L CB 0.698 42.752 42.059 -0.010 0.000 1.159 115 L HN 0.521 nan 8.230 nan 0.000 0.442 116 V N 3.855 123.821 119.914 0.086 0.000 2.347 116 V HA 0.313 4.433 4.120 0.000 0.000 0.280 116 V C 0.276 176.414 176.094 0.072 0.000 1.021 116 V CA -0.433 61.879 62.300 0.020 0.000 0.847 116 V CB 1.619 33.372 31.823 -0.116 0.000 0.990 116 V HN 0.816 nan 8.190 nan 0.000 0.444 117 T N 4.342 118.914 114.554 0.031 0.000 2.809 117 T HA 0.609 4.959 4.350 0.000 0.000 0.284 117 T C -0.878 173.872 174.700 0.083 0.000 0.992 117 T CA -0.476 61.663 62.100 0.066 0.000 0.957 117 T CB 1.360 70.244 68.868 0.026 0.000 0.942 117 T HN 0.291 nan 8.240 nan 0.000 0.439 118 V N 4.863 124.846 119.914 0.115 0.000 2.311 118 V HA 0.723 4.843 4.120 0.000 0.000 0.275 118 V C 0.252 176.430 176.094 0.141 0.000 1.022 118 V CA -0.500 61.864 62.300 0.107 0.000 0.830 118 V CB 0.528 32.407 31.823 0.094 0.000 1.012 118 V HN 1.022 nan 8.190 nan 0.000 0.452 119 S N 2.838 118.636 115.700 0.162 0.000 2.570 119 S HA 0.443 4.913 4.470 0.000 0.000 0.270 119 S C 0.747 175.421 174.600 0.124 0.000 1.149 119 S CA 0.152 58.456 58.200 0.173 0.000 0.837 119 S CB 2.266 65.673 63.200 0.344 0.000 1.124 119 S HN 0.810 nan 8.310 nan 0.000 0.465 120 S N 1.786 117.520 115.700 0.057 0.000 2.548 120 S HA 0.434 4.904 4.470 0.000 0.000 0.215 120 S C 0.864 175.469 174.600 0.009 0.000 0.976 120 S CA 0.233 58.452 58.200 0.032 0.000 0.908 120 S CB -0.247 62.957 63.200 0.008 0.000 0.781 120 S HN 1.156 nan 8.310 nan 0.000 0.519 121 A N 1.912 124.704 122.820 -0.046 0.000 2.462 121 A HA 0.548 4.868 4.320 0.000 0.000 0.243 121 A C 0.595 178.188 177.584 0.015 0.000 1.076 121 A CA -0.291 51.651 52.037 -0.158 0.000 0.773 121 A CB 0.054 18.706 19.000 -0.579 0.000 1.010 121 A HN 0.323 nan 8.150 nan 0.000 0.493 122 S N 0.730 116.439 115.700 0.016 0.000 2.579 122 S HA 0.227 4.697 4.470 0.000 0.000 0.275 122 S C 0.765 175.516 174.600 0.252 0.000 1.345 122 S CA -0.084 58.182 58.200 0.110 0.000 1.031 122 S CB 0.234 63.471 63.200 0.060 0.000 0.892 122 S HN 0.788 nan 8.310 nan 0.000 0.529 123 T N 4.223 118.933 114.554 0.259 0.000 2.928 123 T HA 0.158 4.508 4.350 0.000 0.000 0.305 123 T C 0.095 174.952 174.700 0.262 0.000 1.035 123 T CA 0.319 62.602 62.100 0.304 0.000 1.145 123 T CB 0.138 69.122 68.868 0.193 0.000 0.963 123 T HN 0.349 nan 8.240 nan 0.000 0.545 124 K N 1.381 121.975 120.400 0.323 0.000 2.513 124 K HA 0.505 4.825 4.320 0.000 0.000 0.251 124 K C -0.221 176.501 176.600 0.204 0.000 0.939 124 K CA -0.629 55.791 56.287 0.222 0.000 0.793 124 K CB 2.011 34.611 32.500 0.167 0.000 1.241 124 K HN 0.780 nan 8.250 nan 0.000 0.431 125 G N 3.457 112.348 108.800 0.152 0.000 2.425 125 G HA2 0.476 4.436 3.960 0.000 0.000 0.302 125 G HA3 0.476 4.436 3.960 0.000 0.000 0.302 125 G C -2.545 172.361 174.900 0.011 0.000 1.159 125 G CA -1.073 44.081 45.100 0.091 0.000 0.865 125 G HN 0.313 nan 8.290 nan 0.000 0.515 126 P HA 0.273 nan 4.420 nan 0.000 0.281 126 P C -0.316 176.928 177.300 -0.093 0.000 1.249 126 P CA -0.444 62.636 63.100 -0.034 0.000 0.810 126 P CB 1.432 33.078 31.700 -0.089 0.000 1.008 127 S N 0.225 115.840 115.700 -0.140 0.000 2.585 127 S HA 0.482 4.952 4.470 0.000 0.000 0.277 127 S C 0.056 174.307 174.600 -0.582 0.000 1.241 127 S CA -0.726 57.262 58.200 -0.353 0.000 1.041 127 S CB 0.851 63.829 63.200 -0.370 0.000 0.987 127 S HN 0.250 nan 8.310 nan 0.000 0.512 128 V N 2.823 122.334 119.914 -0.671 0.000 2.495 128 V HA 0.580 4.700 4.120 0.000 0.000 0.298 128 V C -1.201 174.480 176.094 -0.688 0.000 1.031 128 V CA -0.607 61.370 62.300 -0.538 0.000 0.871 128 V CB 0.738 32.403 31.823 -0.263 0.000 0.988 128 V HN 0.776 nan 8.190 nan 0.000 0.432 129 F N 5.077 125.047 119.950 0.034 0.000 2.551 129 F HA 0.653 5.180 4.527 0.000 0.000 0.316 129 F C -2.360 173.477 175.800 0.061 0.000 1.089 129 F CA -2.962 55.064 58.000 0.043 0.000 0.915 129 F CB 2.052 41.078 39.000 0.043 0.000 1.186 129 F HN 0.267 nan 8.300 nan 0.000 0.456 130 P HA 0.252 nan 4.420 nan 0.000 0.280 130 P C -0.824 176.589 177.300 0.188 0.000 1.244 130 P CA -0.192 63.029 63.100 0.202 0.000 0.784 130 P CB 1.106 32.908 31.700 0.170 0.000 0.913 131 L N 2.622 123.959 121.223 0.191 0.000 2.328 131 L HA 0.423 4.763 4.340 0.000 0.000 0.280 131 L C 0.944 177.877 176.870 0.105 0.000 1.111 131 L CA -0.632 54.292 54.840 0.140 0.000 0.909 131 L CB 0.108 42.255 42.059 0.147 0.000 1.277 131 L HN 0.355 nan 8.230 nan 0.000 0.433 132 A N 5.513 128.382 122.820 0.083 0.000 2.363 132 A HA 0.700 5.020 4.320 0.000 0.000 0.270 132 A C -2.001 175.600 177.584 0.028 0.000 1.121 132 A CA -1.093 50.980 52.037 0.059 0.000 0.800 132 A CB 0.010 19.047 19.000 0.062 0.000 1.052 132 A HN 0.421 nan 8.150 nan 0.000 0.493 133 P HA 0.461 nan 4.420 nan 0.000 0.276 133 P C -0.434 176.867 177.300 0.002 0.000 1.252 133 P CA -0.175 62.920 63.100 -0.009 0.000 0.802 133 P CB 1.249 32.927 31.700 -0.036 0.000 1.035 134 S N -1.359 114.340 115.700 -0.002 0.000 2.625 134 S HA 0.633 5.103 4.470 0.000 0.000 0.271 134 S C -0.393 174.206 174.600 -0.001 0.000 1.161 134 S CA 0.102 58.304 58.200 0.002 0.000 0.820 134 S CB 0.845 64.047 63.200 0.005 0.000 1.137 134 S HN 1.052 nan 8.310 nan 0.000 0.470 142 T N -0.188 114.355 114.554 -0.019 0.000 2.912 142 T HA 0.776 5.126 4.350 0.000 0.000 0.299 142 T C -1.049 173.628 174.700 -0.038 0.000 1.052 142 T CA 0.730 62.812 62.100 -0.031 0.000 0.996 142 T CB 1.542 70.391 68.868 -0.032 0.000 1.070 142 T HN 1.364 nan 8.240 nan 0.000 0.465 143 A N 2.200 124.984 122.820 -0.060 0.000 2.430 143 A HA 1.010 5.330 4.320 0.000 0.000 0.300 143 A C -0.481 177.040 177.584 -0.104 0.000 1.124 143 A CA -0.589 51.407 52.037 -0.069 0.000 0.766 143 A CB 1.497 20.457 19.000 -0.067 0.000 1.328 143 A HN 1.483 nan 8.150 nan 0.000 0.424 144 A N 0.267 123.032 122.820 -0.093 0.000 2.386 144 A HA 0.821 5.141 4.320 0.000 0.000 0.311 144 A C -0.853 176.662 177.584 -0.115 0.000 1.068 144 A CA -0.416 51.555 52.037 -0.109 0.000 0.743 144 A CB 0.721 19.691 19.000 -0.051 0.000 1.258 144 A HN 2.015 nan 8.150 nan 0.000 0.429 145 L N -0.671 120.449 121.223 -0.172 0.000 2.600 145 L HA 1.084 5.424 4.340 0.000 0.000 0.257 145 L C 0.047 176.847 176.870 -0.117 0.000 1.048 145 L CA 0.022 54.784 54.840 -0.129 0.000 0.869 145 L CB 1.219 43.170 42.059 -0.180 0.000 1.482 145 L HN 1.398 nan 8.230 nan 0.000 0.408 146 G N -1.594 107.258 108.800 0.087 0.000 2.494 146 G HA2 0.547 4.507 3.960 0.000 0.000 0.308 146 G HA3 0.547 4.507 3.960 0.000 0.000 0.308 146 G C -2.003 173.223 174.900 0.543 0.000 1.263 146 G CA -0.286 45.028 45.100 0.357 0.000 0.840 146 G HN 0.784 nan 8.290 nan 0.000 0.479 147 c N -0.158 118.757 118.600 0.526 0.000 2.431 147 c HA 0.678 5.248 4.570 0.000 0.000 0.321 147 c C -0.301 173.912 174.090 0.205 0.000 1.202 147 c CA -0.537 55.950 56.329 0.262 0.000 1.398 147 c CB 0.355 42.885 42.510 0.033 0.000 2.047 147 c HN 0.771 nan 8.230 nan 0.000 0.465 148 L N 5.303 126.636 121.223 0.184 0.000 2.265 148 L HA 0.654 4.994 4.340 0.000 0.000 0.288 148 L C -0.509 176.428 176.870 0.111 0.000 1.058 148 L CA 0.378 55.327 54.840 0.182 0.000 0.809 148 L CB 0.965 43.168 42.059 0.240 0.000 1.179 148 L HN 0.505 nan 8.230 nan 0.000 0.429 149 V N 5.806 125.786 119.914 0.110 0.000 2.275 149 V HA 0.400 4.520 4.120 0.000 0.000 0.272 149 V C -0.038 176.163 176.094 0.177 0.000 1.028 149 V CA -0.642 61.694 62.300 0.061 0.000 0.810 149 V CB 0.676 32.507 31.823 0.013 0.000 1.043 149 V HN 0.765 nan 8.190 nan 0.000 0.453 150 K N 3.292 123.772 120.400 0.134 0.000 2.221 150 K HA 0.482 4.802 4.320 0.000 0.000 0.258 150 K C -0.749 175.954 176.600 0.171 0.000 0.944 150 K CA -0.415 55.982 56.287 0.184 0.000 0.823 150 K CB 1.001 33.640 32.500 0.232 0.000 1.113 150 K HN 0.590 nan 8.250 nan 0.000 0.431 151 D N 2.679 123.158 120.400 0.133 0.000 3.187 151 D HA -0.209 4.431 4.640 0.000 0.000 0.244 151 D C -1.387 174.982 176.300 0.114 0.000 1.114 151 D CA 1.277 55.318 54.000 0.069 0.000 0.920 151 D CB -1.209 39.633 40.800 0.071 0.000 0.970 151 D HN 0.543 nan 8.370 nan 0.000 0.418 152 Y N -1.145 119.171 120.300 0.026 0.000 2.605 152 Y HA 0.827 5.377 4.550 0.000 0.000 0.343 152 Y C -1.298 174.721 175.900 0.198 0.000 1.036 152 Y CA -1.685 56.382 58.100 -0.055 0.000 1.065 152 Y CB 1.685 39.903 38.460 -0.403 0.000 1.288 152 Y HN 0.014 nan 8.280 nan 0.000 0.481 153 F N 3.313 123.367 119.950 0.173 0.000 2.654 153 F HA 0.633 5.160 4.527 0.000 0.000 0.314 153 F C -2.867 173.180 175.800 0.411 0.000 1.116 153 F CA -1.883 56.282 58.000 0.274 0.000 1.017 153 F CB 2.404 41.479 39.000 0.124 0.000 1.285 153 F HN 0.451 nan 8.300 nan 0.000 0.448 154 P HA 0.236 nan 4.420 nan 0.000 0.344 154 P C -1.039 176.286 177.300 0.042 0.000 1.321 154 P CA -0.076 62.602 63.100 -0.704 0.000 0.773 154 P CB 1.030 32.258 31.700 -0.786 0.000 1.723 155 E N -0.218 119.905 120.200 -0.128 0.000 2.318 155 E HA 0.379 4.729 4.350 0.000 0.000 0.265 155 E C -1.883 174.700 176.600 -0.028 0.000 1.069 155 E CA -1.277 55.108 56.400 -0.024 0.000 0.893 155 E CB 0.260 29.817 29.700 -0.239 0.000 1.076 155 E HN 0.417 nan 8.360 nan 0.000 0.414 156 P HA 0.374 nan 4.420 nan 0.000 0.293 156 P C -0.953 176.356 177.300 0.015 0.000 1.305 156 P CA -0.690 62.420 63.100 0.016 0.000 0.874 156 P CB 1.216 32.901 31.700 -0.025 0.000 1.288 157 V N -0.398 119.465 119.914 -0.085 0.000 2.667 157 V HA 0.488 4.608 4.120 0.000 0.000 0.308 157 V C 0.076 176.107 176.094 -0.105 0.000 1.048 157 V CA -0.193 61.993 62.300 -0.190 0.000 0.928 157 V CB 1.868 33.378 31.823 -0.522 0.000 1.004 157 V HN 0.570 nan 8.190 nan 0.000 0.444 158 T N 3.418 117.913 114.554 -0.098 0.000 2.792 158 T HA 0.607 4.957 4.350 0.000 0.000 0.280 158 T C -0.723 173.923 174.700 -0.090 0.000 0.990 158 T CA -0.289 61.769 62.100 -0.070 0.000 0.960 158 T CB 1.369 70.202 68.868 -0.059 0.000 0.939 158 T HN 0.382 nan 8.240 nan 0.000 0.439 159 V N 3.782 123.653 119.914 -0.073 0.000 2.444 159 V HA 0.656 4.777 4.120 0.000 0.000 0.294 159 V C 0.161 176.196 176.094 -0.098 0.000 1.022 159 V CA -0.925 61.300 62.300 -0.124 0.000 0.850 159 V CB 1.528 33.278 31.823 -0.121 0.000 0.992 159 V HN 1.007 nan 8.190 nan 0.000 0.426 160 S N 2.941 118.551 115.700 -0.151 0.000 2.664 160 S HA 0.801 5.271 4.470 0.000 0.000 0.304 160 S C -1.368 173.125 174.600 -0.179 0.000 1.099 160 S CA -0.728 57.429 58.200 -0.071 0.000 1.003 160 S CB 1.704 64.886 63.200 -0.030 0.000 1.092 160 S HN 0.570 nan 8.310 nan 0.000 0.525 161 W N 0.542 121.853 121.300 0.019 0.000 2.632 161 W HA 0.523 5.183 4.660 0.000 0.000 0.328 161 W C 0.314 176.855 176.519 0.036 0.000 1.044 161 W CA -0.239 57.131 57.345 0.041 0.000 1.225 161 W CB 0.926 30.419 29.460 0.056 0.000 1.396 161 W HN 0.996 nan 8.180 nan 0.000 0.499 162 N N 2.194 121.091 118.700 0.328 0.000 2.716 162 N HA -0.270 4.470 4.740 0.000 0.000 0.250 162 N C -0.019 175.539 175.510 0.079 0.000 1.033 162 N CA 1.195 54.347 53.050 0.170 0.000 0.727 162 N CB -0.684 37.889 38.487 0.143 0.000 0.950 162 N HN 0.476 nan 8.380 nan 0.000 0.541 163 S N -1.780 113.947 115.700 0.044 0.000 3.783 163 S HA -0.150 4.320 4.470 0.000 0.000 0.360 163 S C 1.298 175.916 174.600 0.029 0.000 1.006 163 S CA 1.421 59.630 58.200 0.014 0.000 1.115 163 S CB -1.596 61.605 63.200 0.003 0.000 0.893 163 S HN 1.235 nan 8.310 nan 0.000 0.475 164 G N -0.399 108.434 108.800 0.054 0.000 2.189 164 G HA2 -0.251 3.709 3.960 0.000 0.000 0.267 164 G HA3 -0.251 3.709 3.960 0.000 0.000 0.267 164 G C 0.933 175.871 174.900 0.063 0.000 0.975 164 G CA 1.043 46.178 45.100 0.059 0.000 0.644 164 G HN 1.743 nan 8.290 nan 0.000 0.537 165 A N -0.992 121.867 122.820 0.066 0.000 2.014 165 A HA 0.546 4.866 4.320 0.000 0.000 0.218 165 A C 1.243 178.864 177.584 0.061 0.000 1.163 165 A CA 1.622 53.688 52.037 0.050 0.000 0.652 165 A CB 0.082 19.102 19.000 0.033 0.000 0.808 165 A HN 1.304 nan 8.150 nan 0.000 0.449 166 L N 0.970 122.257 121.223 0.106 0.000 2.276 166 L HA 0.472 4.812 4.340 0.000 0.000 0.286 166 L C 0.772 177.697 176.870 0.091 0.000 1.024 166 L CA 0.812 55.713 54.840 0.101 0.000 0.826 166 L CB 1.415 43.564 42.059 0.150 0.000 1.211 166 L HN 0.262 nan 8.230 nan 0.000 0.422 167 T N -1.750 112.823 114.554 0.032 0.000 2.966 167 T HA 0.192 4.542 4.350 0.000 0.000 0.254 167 T C 0.545 175.214 174.700 -0.050 0.000 0.961 167 T CA 0.142 62.247 62.100 0.010 0.000 0.915 167 T CB -0.079 68.800 68.868 0.018 0.000 1.186 167 T HN 0.454 nan 8.240 nan 0.000 0.505 168 S N 1.768 117.436 115.700 -0.054 0.000 2.488 168 S HA 0.493 4.963 4.470 0.000 0.000 0.278 168 S C 1.471 175.985 174.600 -0.142 0.000 1.259 168 S CA 0.058 58.209 58.200 -0.081 0.000 1.061 168 S CB 0.294 63.463 63.200 -0.050 0.000 0.910 168 S HN 1.109 nan 8.310 nan 0.000 0.491 169 G N 1.859 110.533 108.800 -0.210 0.000 2.160 169 G HA2 -0.231 3.729 3.960 0.000 0.000 0.251 169 G HA3 -0.231 3.729 3.960 0.000 0.000 0.251 169 G C -0.004 174.619 174.900 -0.461 0.000 1.008 169 G CA -0.035 44.878 45.100 -0.313 0.000 0.724 169 G HN 0.718 nan 8.290 nan 0.000 0.514 170 V N 1.821 121.471 119.914 -0.441 0.000 2.465 170 V HA 0.537 4.657 4.120 0.000 0.000 0.279 170 V C 0.071 175.879 176.094 -0.476 0.000 1.045 170 V CA -0.669 61.412 62.300 -0.364 0.000 0.938 170 V CB 1.482 33.222 31.823 -0.138 0.000 0.986 170 V HN 0.364 nan 8.190 nan 0.000 0.467 171 H N 2.208 121.219 119.070 -0.099 0.000 2.991 171 H HA 0.347 4.903 4.556 0.000 0.000 0.304 171 H C -0.279 174.925 175.328 -0.207 0.000 1.040 171 H CA -0.475 55.441 56.048 -0.220 0.000 1.410 171 H CB 1.614 31.156 29.762 -0.366 0.000 1.529 171 H HN 0.544 nan 8.280 nan 0.000 0.509 172 T N 4.671 119.224 114.554 -0.001 0.000 2.743 172 T HA 0.260 4.610 4.350 0.000 0.000 0.293 172 T C 0.476 175.162 174.700 -0.023 0.000 0.945 172 T CA -0.318 61.825 62.100 0.071 0.000 1.030 172 T CB 0.131 69.066 68.868 0.111 0.000 0.912 172 T HN 0.172 nan 8.240 nan 0.000 0.483 173 F N 3.995 124.024 119.950 0.131 0.000 2.375 173 F HA 0.360 4.887 4.527 0.000 0.000 0.333 173 F C -1.668 174.188 175.800 0.093 0.000 1.104 173 F CA -2.412 55.648 58.000 0.101 0.000 1.149 173 F CB 0.453 39.511 39.000 0.097 0.000 1.190 173 F HN 0.349 nan 8.300 nan 0.000 0.533 174 P HA 0.111 nan 4.420 nan 0.000 0.267 174 P C -0.813 176.608 177.300 0.202 0.000 1.205 174 P CA -0.220 62.988 63.100 0.179 0.000 0.765 174 P CB 0.376 32.162 31.700 0.143 0.000 0.828 175 A N 3.482 126.406 122.820 0.174 0.000 2.520 175 A HA 0.220 4.540 4.320 0.000 0.000 0.235 175 A C 0.085 177.801 177.584 0.221 0.000 1.065 175 A CA 0.058 52.219 52.037 0.208 0.000 0.764 175 A CB 0.051 19.156 19.000 0.175 0.000 1.002 175 A HN 0.453 nan 8.150 nan 0.000 0.502 176 V N 3.963 124.015 119.914 0.231 0.000 2.628 176 V HA 0.391 4.511 4.120 0.000 0.000 0.306 176 V C -0.187 176.015 176.094 0.181 0.000 1.045 176 V CA -0.925 61.487 62.300 0.187 0.000 0.905 176 V CB 1.614 33.495 31.823 0.097 0.000 0.997 176 V HN 0.818 nan 8.190 nan 0.000 0.436 177 L N 6.532 127.813 121.223 0.097 0.000 2.325 177 L HA 0.383 4.723 4.340 0.000 0.000 0.284 177 L C 0.289 177.083 176.870 -0.126 0.000 1.089 177 L CA -0.031 54.705 54.840 -0.174 0.000 0.836 177 L CB 1.004 42.949 42.059 -0.189 0.000 1.184 177 L HN 0.804 nan 8.230 nan 0.000 0.444 178 Q N 1.676 121.385 119.800 -0.152 0.000 2.354 178 Q HA 0.047 4.387 4.340 0.000 0.000 0.244 178 Q C 1.238 177.170 176.000 -0.114 0.000 0.969 178 Q CA -0.026 55.718 55.803 -0.099 0.000 0.885 178 Q CB 0.890 29.581 28.738 -0.078 0.000 1.241 178 Q HN 0.740 nan 8.270 nan 0.000 0.461 179 S N -0.539 115.115 115.700 -0.078 0.000 2.584 179 S HA -0.132 4.338 4.470 0.000 0.000 0.240 179 S C 1.440 175.990 174.600 -0.085 0.000 0.975 179 S CA 0.813 58.968 58.200 -0.074 0.000 0.949 179 S CB -0.283 62.887 63.200 -0.050 0.000 0.761 179 S HN 0.653 nan 8.310 nan 0.000 0.536 180 S N 0.054 115.695 115.700 -0.098 0.000 2.558 180 S HA 0.451 4.921 4.470 0.000 0.000 0.217 180 S C 1.615 176.125 174.600 -0.150 0.000 0.975 180 S CA 0.458 58.596 58.200 -0.102 0.000 0.912 180 S CB -0.461 62.692 63.200 -0.080 0.000 0.776 180 S HN 1.390 nan 8.310 nan 0.000 0.526 181 G N 0.254 108.937 108.800 -0.195 0.000 2.175 181 G HA2 -0.167 3.793 3.960 0.000 0.000 0.244 181 G HA3 -0.167 3.793 3.960 0.000 0.000 0.244 181 G C -0.290 174.397 174.900 -0.355 0.000 0.982 181 G CA 0.190 45.123 45.100 -0.279 0.000 0.641 181 G HN 0.445 nan 8.290 nan 0.000 0.527 182 L N 0.187 121.240 121.223 -0.283 0.000 2.334 182 L HA 0.772 5.112 4.340 0.000 0.000 0.272 182 L C 0.412 177.058 176.870 -0.373 0.000 1.020 182 L CA -1.953 52.739 54.840 -0.247 0.000 0.812 182 L CB 0.800 42.785 42.059 -0.124 0.000 1.264 182 L HN 0.123 nan 8.230 nan 0.000 0.439 183 Y N 0.236 120.328 120.300 -0.348 0.000 2.374 183 Y HA 0.594 5.144 4.550 0.000 0.000 0.322 183 Y C 0.639 176.237 175.900 -0.503 0.000 1.275 183 Y CA -0.064 57.717 58.100 -0.533 0.000 1.307 183 Y CB 1.662 39.563 38.460 -0.931 0.000 1.282 183 Y HN 0.544 nan 8.280 nan 0.000 0.509 184 S N 1.765 117.475 115.700 0.017 0.000 2.543 184 S HA 0.737 5.207 4.470 0.000 0.000 0.273 184 S C -1.888 172.860 174.600 0.248 0.000 1.152 184 S CA -0.697 57.610 58.200 0.178 0.000 0.910 184 S CB 0.350 63.615 63.200 0.108 0.000 1.105 184 S HN 0.630 nan 8.310 nan 0.000 0.465 185 L N 1.193 122.593 121.223 0.295 0.000 2.397 185 L HA 0.997 5.337 4.340 0.000 0.000 0.251 185 L C -0.747 176.256 176.870 0.222 0.000 1.064 185 L CA -0.584 54.408 54.840 0.253 0.000 0.859 185 L CB 1.579 43.808 42.059 0.282 0.000 1.468 185 L HN 0.430 nan 8.230 nan 0.000 0.411 186 S N -0.150 115.705 115.700 0.259 0.000 2.526 186 S HA 0.729 5.199 4.470 0.000 0.000 0.293 186 S C -0.882 173.967 174.600 0.415 0.000 1.092 186 S CA -0.619 57.750 58.200 0.282 0.000 0.980 186 S CB 1.666 64.989 63.200 0.204 0.000 1.048 186 S HN 0.809 nan 8.310 nan 0.000 0.483 187 S N 1.617 117.540 115.700 0.372 0.000 2.475 187 S HA 0.800 5.270 4.470 0.000 0.000 0.298 187 S C -0.811 174.109 174.600 0.534 0.000 1.119 187 S CA -0.461 58.018 58.200 0.465 0.000 1.085 187 S CB 0.888 64.367 63.200 0.464 0.000 1.028 187 S HN 0.544 nan 8.310 nan 0.000 0.489 188 V N 4.600 124.748 119.914 0.390 0.000 3.078 188 V HA 0.912 5.032 4.120 0.000 0.000 0.311 188 V C -1.096 174.928 176.094 -0.116 0.000 1.138 188 V CA -0.378 62.029 62.300 0.179 0.000 1.007 188 V CB 2.287 34.285 31.823 0.292 0.000 1.045 188 V HN 0.757 nan 8.190 nan 0.000 0.432 189 V N 3.423 123.149 119.914 -0.313 0.000 3.077 189 V HA 0.734 4.854 4.120 0.000 0.000 0.299 189 V C -0.568 175.329 176.094 -0.329 0.000 1.276 189 V CA 0.192 62.236 62.300 -0.426 0.000 0.993 189 V CB 2.827 34.191 31.823 -0.765 0.000 1.076 189 V HN 1.130 nan 8.190 nan 0.000 0.434 190 T N 3.088 117.494 114.554 -0.245 0.000 2.829 190 T HA 0.850 5.200 4.350 0.000 0.000 0.282 190 T C -0.496 174.089 174.700 -0.191 0.000 0.990 190 T CA -0.306 61.682 62.100 -0.187 0.000 1.028 190 T CB 1.347 70.153 68.868 -0.103 0.000 0.951 190 T HN 1.561 nan 8.240 nan 0.000 0.460 191 V N -0.682 119.119 119.914 -0.189 0.000 3.007 191 V HA 0.721 4.841 4.120 0.000 0.000 0.311 191 V C -3.121 172.926 176.094 -0.078 0.000 1.120 191 V CA -3.330 58.893 62.300 -0.129 0.000 0.980 191 V CB 1.415 33.136 31.823 -0.170 0.000 1.033 191 V HN 0.630 nan 8.190 nan 0.000 0.429 192 P HA 0.136 nan 4.420 nan 0.000 0.262 192 P C 0.879 178.173 177.300 -0.010 0.000 1.182 192 P CA 0.504 63.597 63.100 -0.012 0.000 0.761 192 P CB 0.630 32.336 31.700 0.010 0.000 0.795 193 S N 1.341 117.032 115.700 -0.015 0.000 2.469 193 S HA -0.119 4.351 4.470 0.000 0.000 0.238 193 S C 1.443 176.047 174.600 0.007 0.000 0.998 193 S CA 1.549 59.741 58.200 -0.013 0.000 0.957 193 S CB -0.551 62.641 63.200 -0.013 0.000 0.764 193 S HN 0.608 nan 8.310 nan 0.000 0.514 194 S N 1.015 116.724 115.700 0.016 0.000 2.593 194 S HA 0.084 4.554 4.470 0.000 0.000 0.217 194 S C 1.654 176.279 174.600 0.042 0.000 0.966 194 S CA 0.371 58.586 58.200 0.024 0.000 0.914 194 S CB -0.111 63.099 63.200 0.018 0.000 0.776 194 S HN 0.576 nan 8.310 nan 0.000 0.523 195 S N 1.863 117.602 115.700 0.064 0.000 2.439 195 S HA 0.181 4.651 4.470 0.000 0.000 0.224 195 S C 0.585 175.277 174.600 0.153 0.000 1.029 195 S CA -0.479 57.787 58.200 0.110 0.000 0.946 195 S CB -0.969 62.330 63.200 0.166 0.000 0.797 195 S HN 0.495 nan 8.310 nan 0.000 0.504 196 L N 0.940 122.257 121.223 0.156 0.000 2.453 196 L HA 0.761 5.101 4.340 0.000 0.000 0.272 196 L C 1.312 178.239 176.870 0.095 0.000 1.182 196 L CA 0.722 55.660 54.840 0.163 0.000 0.858 196 L CB -0.521 41.605 42.059 0.112 0.000 1.120 196 L HN 0.376 nan 8.230 nan 0.000 0.474 197 G N 1.163 110.015 108.800 0.087 0.000 2.201 197 G HA2 -0.243 3.717 3.960 0.000 0.000 0.212 197 G HA3 -0.243 3.717 3.960 0.000 0.000 0.212 197 G C 0.611 175.534 174.900 0.039 0.000 0.994 197 G CA 0.319 45.452 45.100 0.054 0.000 0.644 197 G HN 0.987 nan 8.290 nan 0.000 0.508 198 T N -3.106 111.471 114.554 0.038 0.000 3.092 198 T HA 0.415 4.765 4.350 0.000 0.000 0.273 198 T C 0.223 174.915 174.700 -0.014 0.000 0.898 198 T CA 0.121 62.229 62.100 0.013 0.000 0.868 198 T CB 0.892 69.766 68.868 0.011 0.000 1.228 198 T HN 0.210 nan 8.240 nan 0.000 0.555 199 Q N 2.849 122.640 119.800 -0.014 0.000 2.363 199 Q HA 0.447 4.787 4.340 0.000 0.000 0.265 199 Q C -0.982 174.908 176.000 -0.183 0.000 1.032 199 Q CA -0.037 55.676 55.803 -0.150 0.000 0.746 199 Q CB 1.636 30.242 28.738 -0.220 0.000 1.237 199 Q HN 0.341 nan 8.270 nan 0.000 0.475 200 T N 3.067 117.521 114.554 -0.166 0.000 2.869 200 T HA 0.379 4.729 4.350 0.000 0.000 0.295 200 T C -0.330 174.268 174.700 -0.169 0.000 0.987 200 T CA 0.068 62.134 62.100 -0.057 0.000 1.109 200 T CB 0.327 69.190 68.868 -0.008 0.000 0.932 200 T HN 0.228 nan 8.240 nan 0.000 0.518 201 Y N 1.839 122.208 120.300 0.116 0.000 2.328 201 Y HA 0.567 5.117 4.550 0.000 0.000 0.336 201 Y C 0.037 176.102 175.900 0.275 0.000 0.960 201 Y CA -0.992 57.230 58.100 0.204 0.000 1.134 201 Y CB 1.000 39.571 38.460 0.184 0.000 1.166 201 Y HN 0.490 nan 8.280 nan 0.000 0.464 202 I N 4.171 124.968 120.570 0.379 0.000 2.447 202 I HA 0.347 4.517 4.170 0.000 0.000 0.287 202 I C -0.496 175.603 176.117 -0.030 0.000 1.023 202 I CA -0.758 60.642 61.300 0.166 0.000 1.083 202 I CB 1.089 39.123 38.000 0.057 0.000 1.245 202 I HN 0.652 nan 8.210 nan 0.000 0.434 203 c N 3.026 121.309 118.600 -0.530 0.000 2.466 203 c HA 0.613 5.183 4.570 0.000 0.000 0.379 203 c C -0.100 173.680 174.090 -0.517 0.000 1.251 203 c CA -0.742 54.923 56.329 -1.107 0.000 2.263 203 c CB -0.113 41.346 42.510 -1.752 0.000 2.511 203 c HN 0.811 nan 8.230 nan 0.000 0.573 204 N N 1.400 119.838 118.700 -0.438 0.000 2.479 204 N HA 0.561 5.301 4.740 0.000 0.000 0.261 204 N C -1.139 174.235 175.510 -0.226 0.000 0.979 204 N CA -0.429 52.473 53.050 -0.247 0.000 0.930 204 N CB 1.774 40.166 38.487 -0.157 0.000 1.172 204 N HN 0.641 nan 8.380 nan 0.000 0.499 205 V N 2.111 121.909 119.914 -0.193 0.000 2.435 205 V HA 0.455 4.575 4.120 0.000 0.000 0.290 205 V C -0.350 175.670 176.094 -0.124 0.000 1.030 205 V CA -0.689 61.509 62.300 -0.171 0.000 0.881 205 V CB 1.407 33.121 31.823 -0.181 0.000 0.983 205 V HN 0.665 nan 8.190 nan 0.000 0.445 206 N N 1.603 120.236 118.700 -0.112 0.000 2.480 206 N HA 0.380 5.120 4.740 0.000 0.000 0.289 206 N C -1.158 174.314 175.510 -0.064 0.000 1.073 206 N CA -0.515 52.486 53.050 -0.081 0.000 0.885 206 N CB 1.013 39.454 38.487 -0.077 0.000 1.421 206 N HN 0.797 nan 8.380 nan 0.000 0.503 207 H N 2.150 121.125 119.070 -0.158 0.000 2.632 207 H HA 0.349 4.905 4.556 0.000 0.000 0.258 207 H C 0.806 176.078 175.328 -0.095 0.000 1.278 207 H CA -0.312 55.635 56.048 -0.168 0.000 1.352 207 H CB 0.526 30.167 29.762 -0.203 0.000 1.418 207 H HN 0.479 nan 8.280 nan 0.000 0.513 208 K N 3.285 123.507 120.400 -0.296 0.000 2.089 208 K HA -0.119 4.201 4.320 0.000 0.000 0.210 208 K C -0.829 175.601 176.600 -0.284 0.000 1.048 208 K CA 2.008 58.155 56.287 -0.233 0.000 0.926 208 K CB -0.466 31.934 32.500 -0.166 0.000 0.714 208 K HN 0.506 nan 8.250 nan 0.000 0.448 209 P HA -0.167 nan 4.420 nan 0.000 0.216 209 P C 0.965 178.167 177.300 -0.164 0.000 1.150 209 P CA 1.622 64.534 63.100 -0.312 0.000 0.843 209 P CB 0.083 31.553 31.700 -0.383 0.000 0.787 210 S N -2.750 112.865 115.700 -0.142 0.000 2.556 210 S HA 0.123 4.594 4.470 0.000 0.000 0.216 210 S C 0.952 175.568 174.600 0.027 0.000 0.970 210 S CA 0.232 58.470 58.200 0.063 0.000 0.912 210 S CB -1.016 62.349 63.200 0.275 0.000 0.790 210 S HN 0.033 nan 8.310 nan 0.000 0.504 211 N N 0.945 119.628 118.700 -0.030 0.000 2.747 211 N HA -0.149 4.591 4.740 0.000 0.000 0.249 211 N C -1.102 174.406 175.510 -0.004 0.000 1.107 211 N CA 1.140 54.176 53.050 -0.024 0.000 0.707 211 N CB -2.095 36.382 38.487 -0.016 0.000 1.054 211 N HN 0.514 nan 8.380 nan 0.000 0.555 212 T N 1.355 115.920 114.554 0.019 0.000 2.743 212 T HA 0.253 4.603 4.350 0.000 0.000 0.293 212 T C 0.066 174.756 174.700 -0.016 0.000 0.945 212 T CA -0.288 61.823 62.100 0.017 0.000 1.030 212 T CB 1.380 70.281 68.868 0.055 0.000 0.912 212 T HN 0.124 nan 8.240 nan 0.000 0.483 213 K N 4.065 124.446 120.400 -0.032 0.000 2.579 213 K HA 0.489 4.809 4.320 0.000 0.000 0.250 213 K C -1.487 175.078 176.600 -0.059 0.000 0.952 213 K CA -0.500 55.757 56.287 -0.051 0.000 0.857 213 K CB 1.323 33.796 32.500 -0.046 0.000 1.123 213 K HN 0.382 nan 8.250 nan 0.000 0.433 214 V N 2.967 122.832 119.914 -0.082 0.000 2.555 214 V HA 0.384 4.504 4.120 0.000 0.000 0.302 214 V C -0.573 175.458 176.094 -0.104 0.000 1.038 214 V CA -0.922 61.324 62.300 -0.089 0.000 0.887 214 V CB 1.891 33.648 31.823 -0.111 0.000 0.991 214 V HN 0.622 nan 8.190 nan 0.000 0.434 215 D N 3.259 123.608 120.400 -0.085 0.000 2.461 215 D HA 0.346 4.986 4.640 0.000 0.000 0.240 215 D C -0.428 175.831 176.300 -0.069 0.000 1.094 215 D CA -0.453 53.493 54.000 -0.090 0.000 0.868 215 D CB 2.039 42.800 40.800 -0.064 0.000 1.062 215 D HN 0.406 nan 8.370 nan 0.000 0.530 216 K N 1.685 122.032 120.400 -0.089 0.000 2.263 216 K HA 0.184 4.504 4.320 0.000 0.000 0.272 216 K C -0.059 176.551 176.600 0.015 0.000 1.033 216 K CA -0.689 55.575 56.287 -0.037 0.000 0.884 216 K CB 1.196 33.669 32.500 -0.045 0.000 1.107 216 K HN 0.047 nan 8.250 nan 0.000 0.460 217 K N 3.117 123.548 120.400 0.052 0.000 2.401 217 K HA 0.167 4.487 4.320 0.000 0.000 0.278 217 K C -0.985 175.700 176.600 0.142 0.000 1.018 217 K CA -0.384 55.963 56.287 0.099 0.000 0.981 217 K CB 0.574 33.120 32.500 0.077 0.000 0.933 217 K HN 0.339 nan 8.250 nan 0.000 0.477 218 V N 4.330 124.370 119.914 0.210 0.000 2.540 218 V HA 0.431 4.551 4.120 0.000 0.000 0.302 218 V C -0.837 175.369 176.094 0.188 0.000 1.035 218 V CA -0.708 61.722 62.300 0.216 0.000 0.873 218 V CB 1.274 33.276 31.823 0.299 0.000 0.992 218 V HN 0.995 nan 8.190 nan 0.000 0.428 219 E N 3.823 124.103 120.200 0.132 0.000 2.388 219 E HA 0.561 4.911 4.350 0.000 0.000 0.280 219 E C -3.259 173.385 176.600 0.074 0.000 1.019 219 E CA -2.024 54.440 56.400 0.106 0.000 0.806 219 E CB 1.622 31.382 29.700 0.099 0.000 1.246 219 E HN 0.408 nan 8.360 nan 0.000 0.443 220 P HA 0.075 nan 4.420 nan 0.000 0.269 220 P C -0.233 177.091 177.300 0.039 0.000 1.209 220 P CA -0.245 62.880 63.100 0.041 0.000 0.776 220 P CB 0.809 32.528 31.700 0.032 0.000 0.876 221 K N 0.730 121.149 120.400 0.032 0.000 2.217 221 K HA 0.058 4.378 4.320 0.000 0.000 0.186 221 K C 1.293 177.907 176.600 0.024 0.000 1.082 221 K CA 1.136 57.441 56.287 0.029 0.000 1.075 221 K CB -0.552 31.961 32.500 0.023 0.000 1.448 221 K HN 0.440 nan 8.250 nan 0.000 0.464 222 S N -1.793 113.918 115.700 0.019 0.000 2.612 222 S HA 0.161 4.631 4.470 0.000 0.000 0.278 222 S C -0.327 174.280 174.600 0.012 0.000 1.082 222 S CA -0.566 57.644 58.200 0.016 0.000 1.185 222 S CB 0.347 63.556 63.200 0.015 0.000 1.077 222 S HN 0.506 nan 8.310 nan 0.000 0.585 223 C N 0.000 119.306 119.300 0.010 0.000 2.653 223 C HA 0.000 4.460 4.460 0.000 0.000 0.325 223 C CA 0.000 59.023 59.018 0.008 0.000 1.963 223 C CB 0.000 27.744 27.740 0.006 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568