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 2obo_1_A DATA FIRST_RESID -1 DATA SEQUENCE MGAPITAYAQ QTRGLLGCII TSLTGRDKNQ VEGEVQIVST ATQTFLATCI DATA SEQUENCE NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DQDLVGWPAP QGSRSLTPCT DATA SEQUENCE CGSSDLYLVT RHADVIPVRR RGDSRGSLLS PRPISYLKGS SGGPLLCPAG DATA SEQUENCE HAVGLFRAAV CTRGVAKAVD FIPVENLETT MRSG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.277 176.300 -0.038 0.000 1.140 -1 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 -1 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 0 G N -0.118 108.667 108.800 -0.025 0.000 2.733 0 G HA2 0.770 4.730 3.960 -0.000 0.000 0.297 0 G HA3 0.770 4.730 3.960 -0.000 0.000 0.297 0 G C -0.241 174.652 174.900 -0.012 0.000 1.422 0 G CA -0.124 44.967 45.100 -0.014 0.000 0.942 0 G HN 1.691 nan 8.290 nan 0.000 0.510 1 A N 0.727 123.531 122.820 -0.028 0.000 2.971 1 A HA -0.007 4.313 4.320 -0.000 0.000 0.283 1 A C -1.149 176.418 177.584 -0.027 0.000 1.410 1 A CA 0.338 52.361 52.037 -0.023 0.000 0.735 1 A CB -2.315 16.685 19.000 0.001 0.000 1.056 1 A HN 1.207 nan 8.150 nan 0.000 0.465 2 P HA 0.745 nan 4.420 nan 0.000 0.283 2 P C -0.128 177.117 177.300 -0.092 0.000 1.278 2 P CA -0.879 62.170 63.100 -0.086 0.000 0.834 2 P CB 0.792 32.440 31.700 -0.087 0.000 1.150 3 I N 1.373 121.851 120.570 -0.154 0.000 2.329 3 I HA 0.130 4.300 4.170 -0.000 0.000 0.295 3 I C 0.831 176.894 176.117 -0.089 0.000 1.109 3 I CA 0.033 61.257 61.300 -0.126 0.000 1.297 3 I CB 0.198 38.091 38.000 -0.178 0.000 1.433 3 I HN 0.416 nan 8.210 nan 0.000 0.509 4 T N 2.996 117.524 114.554 -0.043 0.000 2.912 4 T HA 0.906 5.256 4.350 -0.000 0.000 0.288 4 T C -0.487 174.216 174.700 0.005 0.000 1.030 4 T CA -0.845 61.251 62.100 -0.008 0.000 1.020 4 T CB 2.484 71.362 68.868 0.016 0.000 1.056 4 T HN 0.630 nan 8.240 nan 0.000 0.480 5 A N 1.503 124.343 122.820 0.033 0.000 2.604 5 A HA 0.764 5.084 4.320 -0.000 0.000 0.295 5 A C -1.576 176.069 177.584 0.102 0.000 1.067 5 A CA -1.178 50.864 52.037 0.009 0.000 0.683 5 A CB 1.129 20.112 19.000 -0.028 0.000 1.281 5 A HN 1.350 nan 8.150 nan 0.000 0.407 6 Y N -0.910 119.396 120.300 0.011 0.000 2.605 6 Y HA 0.912 5.462 4.550 -0.000 0.000 0.343 6 Y C -0.161 175.746 175.900 0.012 0.000 1.036 6 Y CA -1.079 57.028 58.100 0.013 0.000 1.065 6 Y CB 1.310 39.774 38.460 0.007 0.000 1.288 6 Y HN 1.223 nan 8.280 nan 0.000 0.481 7 A N 1.707 124.706 122.820 0.299 0.000 2.356 7 A HA 0.817 5.137 4.320 -0.000 0.000 0.323 7 A C -1.351 176.361 177.584 0.212 0.000 1.119 7 A CA -0.951 51.190 52.037 0.172 0.000 0.790 7 A CB 1.667 20.728 19.000 0.101 0.000 1.273 7 A HN 0.826 nan 8.150 nan 0.000 0.452 8 Q N 0.522 120.400 119.800 0.131 0.000 2.263 8 Q HA 0.311 4.651 4.340 -0.000 0.000 0.262 8 Q C -1.216 174.812 176.000 0.046 0.000 0.984 8 Q CA -0.369 55.495 55.803 0.101 0.000 0.813 8 Q CB 2.406 31.223 28.738 0.132 0.000 1.299 8 Q HN 0.837 nan 8.270 nan 0.000 0.428 9 Q N 0.898 120.716 119.800 0.030 0.000 2.288 9 Q HA 0.279 4.619 4.340 -0.000 0.000 0.254 9 Q C 0.212 176.214 176.000 0.002 0.000 0.932 9 Q CA 0.255 56.064 55.803 0.009 0.000 0.902 9 Q CB 0.892 29.635 28.738 0.008 0.000 1.203 9 Q HN 0.784 nan 8.270 nan 0.000 0.415 10 T N 0.712 115.259 114.554 -0.011 0.000 2.975 10 T HA 0.387 4.737 4.350 -0.000 0.000 0.257 10 T C 0.257 174.943 174.700 -0.022 0.000 1.003 10 T CA -0.328 61.762 62.100 -0.015 0.000 0.932 10 T CB 0.384 69.239 68.868 -0.021 0.000 1.087 10 T HN 0.561 nan 8.240 nan 0.000 0.512 11 R N -0.368 120.117 120.500 -0.025 0.000 2.734 11 R HA 0.666 5.006 4.340 -0.000 0.000 0.271 11 R C -0.585 175.702 176.300 -0.022 0.000 1.021 11 R CA -0.963 55.121 56.100 -0.026 0.000 0.893 11 R CB 1.638 31.916 30.300 -0.037 0.000 1.244 11 R HN 0.214 nan 8.270 nan 0.000 0.464 12 G N 0.087 108.876 108.800 -0.018 0.000 2.667 12 G HA2 0.387 4.347 3.960 -0.000 0.000 0.310 12 G HA3 0.387 4.347 3.960 -0.000 0.000 0.310 12 G C 0.417 175.309 174.900 -0.014 0.000 1.259 12 G CA -0.667 44.426 45.100 -0.013 0.000 1.019 12 G HN 0.423 nan 8.290 nan 0.000 0.496 13 L N -0.159 121.059 121.223 -0.008 0.000 1.978 13 L HA -0.105 4.235 4.340 -0.000 0.000 0.218 13 L C 2.477 179.342 176.870 -0.008 0.000 1.075 13 L CA 2.051 56.887 54.840 -0.006 0.000 0.767 13 L CB -0.671 41.388 42.059 0.000 0.000 0.890 13 L HN 0.431 nan 8.230 nan 0.000 0.434 14 L N -0.081 121.137 121.223 -0.008 0.000 2.056 14 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 14 L C 2.372 179.234 176.870 -0.013 0.000 1.078 14 L CA 2.024 56.859 54.840 -0.009 0.000 0.749 14 L CB -1.485 40.570 42.059 -0.007 0.000 0.901 14 L HN 0.393 nan 8.230 nan 0.000 0.433 15 G N -1.741 107.049 108.800 -0.016 0.000 2.408 15 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 15 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 15 G C 1.843 176.727 174.900 -0.027 0.000 1.150 15 G CA 0.862 45.950 45.100 -0.021 0.000 0.776 15 G HN 0.543 nan 8.290 nan 0.000 0.542 16 C N 0.516 119.799 119.300 -0.028 0.000 2.436 16 C HA -0.001 4.458 4.460 -0.000 0.000 0.277 16 C C 2.896 177.867 174.990 -0.031 0.000 1.241 16 C CA 1.005 60.001 59.018 -0.036 0.000 1.721 16 C CB -1.095 26.625 27.740 -0.034 0.000 2.043 16 C HN 0.472 nan 8.230 nan 0.000 0.472 17 I N 0.874 121.432 120.570 -0.020 0.000 2.118 17 I HA -0.241 3.929 4.170 -0.000 0.000 0.241 17 I C 2.427 178.533 176.117 -0.017 0.000 1.070 17 I CA 2.128 63.419 61.300 -0.015 0.000 1.327 17 I CB -0.542 37.453 38.000 -0.008 0.000 1.034 17 I HN 0.356 nan 8.210 nan 0.000 0.405 18 I N 0.399 120.958 120.570 -0.018 0.000 2.163 18 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 18 I C 2.503 178.605 176.117 -0.026 0.000 1.085 18 I CA 1.778 63.067 61.300 -0.019 0.000 1.347 18 I CB -0.632 37.357 38.000 -0.018 0.000 1.044 18 I HN 0.267 nan 8.210 nan 0.000 0.408 19 T N -0.629 113.906 114.554 -0.033 0.000 2.881 19 T HA -0.169 4.181 4.350 -0.000 0.000 0.270 19 T C 2.060 176.731 174.700 -0.048 0.000 1.068 19 T CA 1.543 63.616 62.100 -0.044 0.000 1.131 19 T CB -0.168 68.668 68.868 -0.055 0.000 0.871 19 T HN 0.303 nan 8.240 nan 0.000 0.479 20 S N 0.566 116.243 115.700 -0.039 0.000 2.345 20 S HA 0.042 4.512 4.470 -0.000 0.000 0.220 20 S C 1.925 176.510 174.600 -0.025 0.000 1.031 20 S CA 0.747 58.926 58.200 -0.034 0.000 0.996 20 S CB -0.398 62.790 63.200 -0.021 0.000 0.882 20 S HN 0.391 nan 8.310 nan 0.000 0.445 21 L N 0.558 121.769 121.223 -0.019 0.000 1.961 21 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 21 L C 2.825 179.685 176.870 -0.018 0.000 1.072 21 L CA 1.741 56.572 54.840 -0.014 0.000 0.749 21 L CB -1.416 40.637 42.059 -0.010 0.000 0.889 21 L HN 0.298 nan 8.230 nan 0.000 0.432 22 T N -0.503 114.038 114.554 -0.021 0.000 2.653 22 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 22 T C 1.450 176.132 174.700 -0.029 0.000 1.035 22 T CA 1.942 64.028 62.100 -0.024 0.000 1.154 22 T CB -0.633 68.219 68.868 -0.026 0.000 0.862 22 T HN 0.733 nan 8.240 nan 0.000 0.441 23 G N 1.078 109.854 108.800 -0.039 0.000 2.179 23 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 23 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 23 G C 0.306 175.171 174.900 -0.059 0.000 0.977 23 G CA 0.428 45.498 45.100 -0.050 0.000 0.641 23 G HN 0.695 nan 8.290 nan 0.000 0.533 24 R N 0.739 121.209 120.500 -0.050 0.000 2.255 24 R HA 0.530 4.870 4.340 -0.000 0.000 0.326 24 R C -1.598 174.668 176.300 -0.056 0.000 0.986 24 R CA -0.579 55.491 56.100 -0.051 0.000 0.847 24 R CB 0.770 31.048 30.300 -0.038 0.000 1.111 24 R HN 0.078 nan 8.270 nan 0.000 0.452 25 D N 3.331 123.691 120.400 -0.066 0.000 2.481 25 D HA 0.195 4.835 4.640 -0.000 0.000 0.246 25 D C -0.289 175.976 176.300 -0.058 0.000 1.109 25 D CA -0.449 53.510 54.000 -0.067 0.000 0.845 25 D CB 1.449 42.195 40.800 -0.091 0.000 1.160 25 D HN 0.375 nan 8.370 nan 0.000 0.534 26 K N 2.293 122.665 120.400 -0.046 0.000 2.358 26 K HA 0.184 4.504 4.320 -0.000 0.000 0.197 26 K C 0.162 176.741 176.600 -0.036 0.000 1.025 26 K CA -0.252 56.012 56.287 -0.038 0.000 1.104 26 K CB -0.005 32.477 32.500 -0.031 0.000 0.855 26 K HN 0.496 nan 8.250 nan 0.000 0.531 27 N N 1.988 120.664 118.700 -0.040 0.000 2.453 27 N HA -0.061 4.679 4.740 -0.000 0.000 0.253 27 N C 0.131 175.621 175.510 -0.035 0.000 1.252 27 N CA 0.057 53.086 53.050 -0.035 0.000 0.917 27 N CB 0.472 38.935 38.487 -0.040 0.000 1.117 27 N HN -0.046 nan 8.380 nan 0.000 0.442 28 Q N 1.709 121.494 119.800 -0.026 0.000 2.286 28 Q HA 0.230 4.570 4.340 -0.000 0.000 0.257 28 Q C -1.276 174.710 176.000 -0.023 0.000 0.941 28 Q CA -0.273 55.517 55.803 -0.022 0.000 0.912 28 Q CB 0.876 29.607 28.738 -0.012 0.000 1.192 28 Q HN 0.240 nan 8.270 nan 0.000 0.410 29 V N 4.878 124.776 119.914 -0.027 0.000 2.481 29 V HA 0.486 4.606 4.120 -0.000 0.000 0.286 29 V C -0.297 175.786 176.094 -0.019 0.000 1.042 29 V CA -0.350 61.932 62.300 -0.029 0.000 0.928 29 V CB 1.437 33.235 31.823 -0.040 0.000 0.986 29 V HN 0.931 nan 8.190 nan 0.000 0.462 30 E N 1.869 122.058 120.200 -0.019 0.000 2.372 30 E HA 0.673 5.023 4.350 -0.000 0.000 0.279 30 E C -0.234 176.344 176.600 -0.035 0.000 0.946 30 E CA -0.282 56.109 56.400 -0.015 0.000 0.769 30 E CB 2.333 32.036 29.700 0.005 0.000 1.230 30 E HN 1.133 nan 8.360 nan 0.000 0.442 31 G N 1.336 110.108 108.800 -0.046 0.000 2.612 31 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 31 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 31 G C -0.167 174.705 174.900 -0.046 0.000 1.274 31 G CA -0.483 44.572 45.100 -0.074 0.000 0.849 31 G HN 0.510 nan 8.290 nan 0.000 0.595 32 E N -1.405 118.764 120.200 -0.050 0.000 2.276 32 E HA 0.300 4.650 4.350 -0.000 0.000 0.193 32 E C 1.082 177.686 176.600 0.007 0.000 0.983 32 E CA 0.985 57.375 56.400 -0.016 0.000 0.861 32 E CB 0.601 30.287 29.700 -0.023 0.000 0.817 32 E HN 0.594 nan 8.360 nan 0.000 0.485 33 V N 2.428 122.333 119.914 -0.015 0.000 2.409 33 V HA 0.276 4.395 4.120 -0.000 0.000 0.291 33 V C -0.519 175.565 176.094 -0.016 0.000 1.020 33 V CA -0.955 61.349 62.300 0.006 0.000 0.848 33 V CB 1.546 33.373 31.823 0.006 0.000 0.990 33 V HN 0.008 nan 8.190 nan 0.000 0.430 34 Q N 3.949 123.744 119.800 -0.008 0.000 2.241 34 Q HA 0.547 4.887 4.340 -0.000 0.000 0.254 34 Q C -0.393 175.568 176.000 -0.065 0.000 0.917 34 Q CA -0.477 55.299 55.803 -0.046 0.000 0.919 34 Q CB 2.657 31.358 28.738 -0.062 0.000 1.237 34 Q HN 0.665 nan 8.270 nan 0.000 0.434 35 I N 2.671 123.189 120.570 -0.086 0.000 2.278 35 I HA 0.106 4.276 4.170 -0.000 0.000 0.296 35 I C 0.096 176.103 176.117 -0.184 0.000 1.121 35 I CA -0.407 60.826 61.300 -0.112 0.000 1.267 35 I CB 0.371 38.320 38.000 -0.086 0.000 1.447 35 I HN 0.132 nan 8.210 nan 0.000 0.509 36 V N 5.278 125.015 119.914 -0.294 0.000 2.834 36 V HA 0.358 4.478 4.120 -0.000 0.000 0.301 36 V C 0.321 176.056 176.094 -0.598 0.000 1.066 36 V CA 0.141 62.164 62.300 -0.461 0.000 1.052 36 V CB 1.878 33.373 31.823 -0.546 0.000 1.021 36 V HN 0.761 nan 8.190 nan 0.000 0.480 37 S N 1.165 116.598 115.700 -0.445 0.000 2.533 37 S HA 0.695 5.165 4.470 -0.000 0.000 0.271 37 S C -0.517 174.020 174.600 -0.104 0.000 1.143 37 S CA -0.147 57.895 58.200 -0.264 0.000 0.891 37 S CB 1.948 65.067 63.200 -0.135 0.000 1.105 37 S HN 1.098 nan 8.310 nan 0.000 0.468 38 T N 0.188 114.774 114.554 0.052 0.000 2.910 38 T HA 0.773 5.123 4.350 -0.000 0.000 0.287 38 T C 1.165 175.907 174.700 0.070 0.000 1.050 38 T CA -0.141 62.015 62.100 0.093 0.000 1.011 38 T CB 1.139 70.126 68.868 0.197 0.000 1.195 38 T HN 0.774 nan 8.240 nan 0.000 0.540 39 A N 0.108 122.961 122.820 0.054 0.000 2.119 39 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 39 A C 2.086 179.703 177.584 0.054 0.000 1.153 39 A CA 1.551 53.612 52.037 0.041 0.000 0.692 39 A CB -1.353 17.664 19.000 0.028 0.000 0.799 39 A HN 0.879 nan 8.150 nan 0.000 0.458 40 T N -0.416 114.183 114.554 0.076 0.000 2.939 40 T HA 0.142 4.492 4.350 -0.000 0.000 0.254 40 T C 0.760 175.521 174.700 0.102 0.000 1.041 40 T CA 1.090 63.236 62.100 0.076 0.000 1.142 40 T CB -0.051 68.857 68.868 0.067 0.000 0.874 40 T HN 0.850 nan 8.240 nan 0.000 0.452 41 Q N -0.609 119.289 119.800 0.164 0.000 2.756 41 Q HA 0.522 4.862 4.340 -0.000 0.000 0.295 41 Q C -1.549 174.644 176.000 0.322 0.000 0.903 41 Q CA -0.932 54.996 55.803 0.208 0.000 0.768 41 Q CB 1.506 30.360 28.738 0.192 0.000 1.472 41 Q HN -0.013 nan 8.270 nan 0.000 0.416 42 T N 0.674 115.402 114.554 0.290 0.000 2.856 42 T HA 0.836 5.186 4.350 -0.000 0.000 0.283 42 T C -1.257 173.666 174.700 0.371 0.000 1.008 42 T CA -0.255 61.954 62.100 0.182 0.000 0.997 42 T CB 0.631 69.525 68.868 0.042 0.000 0.992 42 T HN 0.501 nan 8.240 nan 0.000 0.454 43 F N 2.094 122.072 119.950 0.046 0.000 3.523 43 F HA 0.769 5.296 4.527 -0.000 0.000 0.328 43 F C -1.985 173.851 175.800 0.060 0.000 1.181 43 F CA -1.441 56.595 58.000 0.061 0.000 0.901 43 F CB 0.624 39.658 39.000 0.057 0.000 1.586 43 F HN 0.409 nan 8.300 nan 0.000 0.520 44 L N 0.820 122.172 121.223 0.215 0.000 2.333 44 L HA 0.921 5.261 4.340 -0.000 0.000 0.263 44 L C -0.898 176.089 176.870 0.196 0.000 1.014 44 L CA -1.330 53.574 54.840 0.106 0.000 0.820 44 L CB 1.970 44.111 42.059 0.136 0.000 1.352 44 L HN 0.958 nan 8.230 nan 0.000 0.421 45 A N 0.415 123.320 122.820 0.143 0.000 2.393 45 A HA 0.817 5.137 4.320 -0.000 0.000 0.306 45 A C -0.800 176.897 177.584 0.189 0.000 1.050 45 A CA -0.419 51.759 52.037 0.234 0.000 0.724 45 A CB 1.717 20.867 19.000 0.250 0.000 1.248 45 A HN 0.593 nan 8.150 nan 0.000 0.424 46 T N 1.343 116.042 114.554 0.241 0.000 2.807 46 T HA 0.420 4.770 4.350 -0.000 0.000 0.279 46 T C -0.466 174.387 174.700 0.254 0.000 0.993 46 T CA -0.217 62.003 62.100 0.200 0.000 0.970 46 T CB 0.742 69.714 68.868 0.174 0.000 0.950 46 T HN 0.685 nan 8.240 nan 0.000 0.441 47 C N 4.434 123.841 119.300 0.177 0.000 2.325 47 C HA 0.636 5.096 4.460 -0.000 0.000 0.347 47 C C 0.260 175.362 174.990 0.187 0.000 1.263 47 C CA -0.772 58.355 59.018 0.182 0.000 1.806 47 C CB -1.673 26.129 27.740 0.103 0.000 2.405 47 C HN 0.737 nan 8.230 nan 0.000 0.537 48 I N 3.593 124.327 120.570 0.274 0.000 2.569 48 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 48 I C -0.438 175.823 176.117 0.240 0.000 1.088 48 I CA -0.438 60.993 61.300 0.219 0.000 1.047 48 I CB 1.625 39.748 38.000 0.205 0.000 1.237 48 I HN 0.583 nan 8.210 nan 0.000 0.421 49 N N 4.706 123.498 118.700 0.153 0.000 2.698 49 N HA -0.214 4.526 4.740 -0.000 0.000 0.258 49 N C 0.883 176.482 175.510 0.149 0.000 0.978 49 N CA 1.538 54.672 53.050 0.139 0.000 0.777 49 N CB -0.870 37.700 38.487 0.138 0.000 0.907 49 N HN 1.160 nan 8.380 nan 0.000 0.543 50 G N -3.558 105.316 108.800 0.123 0.000 2.179 50 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 50 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 50 G C 0.006 174.962 174.900 0.094 0.000 0.977 50 G CA 0.398 45.557 45.100 0.099 0.000 0.641 50 G HN 0.564 nan 8.290 nan 0.000 0.533 51 V N 0.037 120.024 119.914 0.123 0.000 2.769 51 V HA 0.624 4.744 4.120 -0.000 0.000 0.312 51 V C 0.442 176.515 176.094 -0.035 0.000 1.061 51 V CA -0.435 61.852 62.300 -0.021 0.000 0.931 51 V CB 1.972 33.703 31.823 -0.153 0.000 1.010 51 V HN 0.643 nan 8.190 nan 0.000 0.433 52 C N 5.609 124.865 119.300 -0.073 0.000 2.176 52 C HA 0.605 5.065 4.460 -0.000 0.000 0.329 52 C C -0.366 174.673 174.990 0.081 0.000 1.113 52 C CA -0.929 58.158 59.018 0.115 0.000 1.562 52 C CB -1.481 26.396 27.740 0.228 0.000 2.040 52 C HN 0.797 nan 8.230 nan 0.000 0.460 53 W N 3.514 124.923 121.300 0.181 0.000 2.298 53 W HA 0.706 5.366 4.660 -0.000 0.000 0.358 53 W C 0.792 177.402 176.519 0.151 0.000 1.241 53 W CA -0.013 57.396 57.345 0.107 0.000 1.385 53 W CB 0.843 30.343 29.460 0.065 0.000 1.225 53 W HN 0.649 nan 8.180 nan 0.000 0.654 54 T N -1.256 113.519 114.554 0.368 0.000 2.676 54 T HA 0.307 4.657 4.350 -0.000 0.000 0.308 54 T C -1.593 173.192 174.700 0.142 0.000 1.740 54 T CA -0.832 61.443 62.100 0.292 0.000 0.982 54 T CB 0.042 69.176 68.868 0.443 0.000 1.724 54 T HN 0.672 nan 8.240 nan 0.000 0.497 55 V N 2.860 122.771 119.914 -0.005 0.000 2.530 55 V HA 0.440 4.560 4.120 -0.000 0.000 0.282 55 V C 1.259 177.208 176.094 -0.241 0.000 1.048 55 V CA -0.214 61.957 62.300 -0.214 0.000 0.997 55 V CB 0.422 31.851 31.823 -0.657 0.000 0.987 55 V HN 0.935 nan 8.190 nan 0.000 0.477 56 Y N 4.889 125.076 120.300 -0.187 0.000 2.193 56 Y HA -0.253 4.297 4.550 -0.000 0.000 0.285 56 Y C 2.326 178.141 175.900 -0.142 0.000 1.166 56 Y CA 2.404 60.433 58.100 -0.119 0.000 1.181 56 Y CB -0.227 38.208 38.460 -0.042 0.000 0.976 56 Y HN 0.914 nan 8.280 nan 0.000 0.520 57 H N -1.928 117.146 119.070 0.007 0.000 2.606 57 H HA 0.203 4.759 4.556 -0.000 0.000 0.283 57 H C 1.113 176.264 175.328 -0.294 0.000 1.084 57 H CA 0.716 56.704 56.048 -0.100 0.000 1.191 57 H CB -0.320 29.410 29.762 -0.053 0.000 1.289 57 H HN 0.523 nan 8.280 nan 0.000 0.628 58 G N -0.352 108.118 108.800 -0.549 0.000 2.472 58 G HA2 0.161 4.121 3.960 -0.000 0.000 0.212 58 G HA3 0.161 4.121 3.960 -0.000 0.000 0.212 58 G C 1.421 176.010 174.900 -0.517 0.000 1.484 58 G CA 0.267 44.813 45.100 -0.924 0.000 0.542 58 G HN 0.434 nan 8.290 nan 0.000 1.118 59 A N 0.379 123.035 122.820 -0.273 0.000 2.081 59 A HA 0.525 4.845 4.320 -0.000 0.000 0.214 59 A C 1.975 179.488 177.584 -0.118 0.000 1.158 59 A CA 1.514 53.609 52.037 0.097 0.000 0.724 59 A CB -0.767 18.389 19.000 0.259 0.000 0.826 59 A HN 1.883 nan 8.150 nan 0.000 0.463 60 G N -0.366 108.150 108.800 -0.472 0.000 2.594 60 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.297 60 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.297 60 G C 0.710 175.300 174.900 -0.517 0.000 1.273 60 G CA 1.363 46.030 45.100 -0.722 0.000 0.974 60 G HN 1.260 nan 8.290 nan 0.000 0.552 61 T N -0.960 113.460 114.554 -0.223 0.000 3.223 61 T HA 0.485 4.835 4.350 -0.000 0.000 0.259 61 T C 1.010 175.733 174.700 0.037 0.000 1.015 61 T CA 0.403 62.481 62.100 -0.036 0.000 0.908 61 T CB 0.002 68.899 68.868 0.048 0.000 1.054 61 T HN 0.748 nan 8.240 nan 0.000 0.567 62 R N 1.909 122.451 120.500 0.070 0.000 2.863 62 R HA 0.410 4.750 4.340 -0.000 0.000 0.273 62 R C 0.771 177.248 176.300 0.295 0.000 1.057 62 R CA -0.057 56.133 56.100 0.150 0.000 1.191 62 R CB 0.049 30.443 30.300 0.157 0.000 1.104 62 R HN 0.441 nan 8.270 nan 0.000 0.519 63 T N -1.682 113.006 114.554 0.223 0.000 2.897 63 T HA 0.525 4.875 4.350 -0.000 0.000 0.278 63 T C 0.197 174.922 174.700 0.041 0.000 0.981 63 T CA -0.865 61.374 62.100 0.232 0.000 0.973 63 T CB 1.010 69.928 68.868 0.083 0.000 1.092 63 T HN 0.482 nan 8.240 nan 0.000 0.543 64 I N 0.792 121.184 120.570 -0.296 0.000 2.433 64 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 64 I C 0.199 176.100 176.117 -0.361 0.000 1.001 64 I CA -1.278 59.635 61.300 -0.645 0.000 1.119 64 I CB 1.240 38.312 38.000 -1.548 0.000 1.289 64 I HN 0.996 nan 8.210 nan 0.000 0.438 65 A N 5.595 128.250 122.820 -0.274 0.000 2.520 65 A HA 0.494 4.814 4.320 -0.000 0.000 0.245 65 A C 0.037 177.508 177.584 -0.188 0.000 1.072 65 A CA 0.482 52.411 52.037 -0.180 0.000 0.761 65 A CB 0.019 18.934 19.000 -0.143 0.000 1.004 65 A HN 0.831 nan 8.150 nan 0.000 0.499 66 S N 1.707 117.325 115.700 -0.136 0.000 2.671 66 S HA 0.718 5.188 4.470 -0.000 0.000 0.277 66 S C -2.637 171.915 174.600 -0.081 0.000 1.165 66 S CA -1.036 57.094 58.200 -0.118 0.000 0.822 66 S CB 1.340 64.470 63.200 -0.117 0.000 1.150 66 S HN 0.205 nan 8.310 nan 0.000 0.479 67 P HA 0.012 nan 4.420 nan 0.000 0.215 67 P C 0.297 177.572 177.300 -0.042 0.000 1.153 67 P CA 1.322 64.392 63.100 -0.049 0.000 0.853 67 P CB -0.010 31.666 31.700 -0.042 0.000 0.788 68 K N -0.025 120.350 120.400 -0.041 0.000 2.790 68 K HA 0.316 4.636 4.320 -0.000 0.000 0.229 68 K C 0.910 177.489 176.600 -0.035 0.000 1.040 68 K CA 0.100 56.367 56.287 -0.033 0.000 1.211 68 K CB -0.655 31.828 32.500 -0.028 0.000 1.002 68 K HN 0.165 nan 8.250 nan 0.000 0.479 69 G N 1.746 110.522 108.800 -0.041 0.000 2.527 69 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.227 69 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.227 69 G C -2.926 171.943 174.900 -0.053 0.000 1.291 69 G CA -1.108 43.968 45.100 -0.041 0.000 0.904 69 G HN 0.095 nan 8.290 nan 0.000 0.577 70 P HA 0.537 nan 4.420 nan 0.000 0.284 70 P C -0.416 176.865 177.300 -0.031 0.000 1.253 70 P CA -0.456 62.616 63.100 -0.047 0.000 0.800 70 P CB 1.631 33.318 31.700 -0.021 0.000 0.961 71 V N 4.847 124.738 119.914 -0.039 0.000 2.417 71 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 71 V C 0.575 176.754 176.094 0.142 0.000 1.024 71 V CA -0.657 61.654 62.300 0.020 0.000 0.861 71 V CB 1.210 33.029 31.823 -0.007 0.000 0.985 71 V HN 0.437 nan 8.190 nan 0.000 0.436 72 I N 3.323 123.964 120.570 0.117 0.000 2.779 72 I HA 0.165 4.335 4.170 -0.000 0.000 0.285 72 I C 0.781 176.987 176.117 0.148 0.000 1.134 72 I CA -0.274 61.101 61.300 0.125 0.000 1.398 72 I CB 0.550 38.574 38.000 0.039 0.000 1.404 72 I HN 0.621 nan 8.210 nan 0.000 0.587 73 Q N 3.990 123.815 119.800 0.041 0.000 2.337 73 Q HA 0.089 4.429 4.340 -0.000 0.000 0.270 73 Q C 0.606 176.454 176.000 -0.254 0.000 1.002 73 Q CA 0.186 55.857 55.803 -0.219 0.000 0.888 73 Q CB 1.120 29.660 28.738 -0.331 0.000 1.222 73 Q HN 0.618 nan 8.270 nan 0.000 0.400 74 M N 1.248 120.603 119.600 -0.409 0.000 2.193 74 M HA -0.028 4.452 4.480 -0.000 0.000 0.265 74 M C -0.397 175.384 176.300 -0.864 0.000 1.071 74 M CA 1.371 56.266 55.300 -0.674 0.000 1.140 74 M CB 0.413 32.452 32.600 -0.935 0.000 1.369 74 M HN 0.521 nan 8.290 nan 0.000 0.423 75 Y N -1.010 119.147 120.300 -0.237 0.000 2.512 75 Y HA 0.451 5.001 4.550 -0.000 0.000 0.348 75 Y C -0.535 175.297 175.900 -0.113 0.000 0.990 75 Y CA -1.319 56.703 58.100 -0.130 0.000 1.033 75 Y CB 1.705 40.121 38.460 -0.073 0.000 1.259 75 Y HN -0.233 nan 8.280 nan 0.000 0.461 76 T N 2.531 117.161 114.554 0.127 0.000 3.143 76 T HA 0.249 4.599 4.350 -0.000 0.000 0.312 76 T C -1.405 173.335 174.700 0.068 0.000 0.986 76 T CA -0.921 61.236 62.100 0.096 0.000 1.024 76 T CB 0.676 69.591 68.868 0.077 0.000 1.030 76 T HN 0.530 nan 8.240 nan 0.000 0.448 77 N N 3.182 121.905 118.700 0.038 0.000 2.664 77 N HA 0.210 4.950 4.740 -0.000 0.000 0.257 77 N C 1.117 176.492 175.510 -0.224 0.000 1.108 77 N CA -0.306 52.710 53.050 -0.057 0.000 0.822 77 N CB 1.386 39.879 38.487 0.009 0.000 1.199 77 N HN 0.291 nan 8.380 nan 0.000 0.529 78 V N 1.873 121.516 119.914 -0.453 0.000 2.380 78 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 78 V C 1.684 177.575 176.094 -0.338 0.000 1.063 78 V CA 1.758 63.619 62.300 -0.732 0.000 1.055 78 V CB -0.162 31.283 31.823 -0.629 0.000 0.657 78 V HN 0.586 nan 8.190 nan 0.000 0.455 79 D N -0.357 119.922 120.400 -0.202 0.000 2.084 79 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 79 D C 2.251 178.499 176.300 -0.087 0.000 0.985 79 D CA 1.154 55.082 54.000 -0.119 0.000 0.826 79 D CB -0.196 40.550 40.800 -0.089 0.000 0.978 79 D HN 0.426 nan 8.370 nan 0.000 0.456 80 Q N 0.506 120.261 119.800 -0.076 0.000 2.369 80 Q HA -0.084 4.256 4.340 -0.000 0.000 0.206 80 Q C 0.161 176.147 176.000 -0.022 0.000 0.963 80 Q CA 0.459 56.232 55.803 -0.051 0.000 0.894 80 Q CB -0.133 28.577 28.738 -0.047 0.000 0.965 80 Q HN 0.244 nan 8.270 nan 0.000 0.475 81 D N -0.907 119.480 120.400 -0.023 0.000 2.907 81 D HA -0.164 4.476 4.640 -0.000 0.000 0.226 81 D C -1.229 175.133 176.300 0.103 0.000 1.141 81 D CA 0.392 54.428 54.000 0.061 0.000 0.779 81 D CB -1.182 39.677 40.800 0.098 0.000 1.095 81 D HN 0.183 nan 8.370 nan 0.000 0.430 82 L N -0.657 120.634 121.223 0.112 0.000 2.354 82 L HA 0.810 5.150 4.340 -0.000 0.000 0.269 82 L C 0.258 177.273 176.870 0.241 0.000 1.005 82 L CA -1.082 53.873 54.840 0.192 0.000 0.819 82 L CB 2.169 44.344 42.059 0.195 0.000 1.311 82 L HN 0.005 nan 8.230 nan 0.000 0.423 83 V N -1.255 118.777 119.914 0.196 0.000 3.114 83 V HA 1.064 5.184 4.120 -0.000 0.000 0.308 83 V C -0.639 175.276 176.094 -0.298 0.000 1.168 83 V CA -0.401 61.855 62.300 -0.074 0.000 1.015 83 V CB 1.860 33.511 31.823 -0.287 0.000 1.050 83 V HN 0.804 nan 8.190 nan 0.000 0.433 84 G N 1.532 109.942 108.800 -0.651 0.000 2.759 84 G HA2 0.635 4.595 3.960 -0.000 0.000 0.297 84 G HA3 0.635 4.595 3.960 -0.000 0.000 0.297 84 G C -1.714 172.764 174.900 -0.703 0.000 1.434 84 G CA -0.569 44.009 45.100 -0.870 0.000 0.980 84 G HN 0.790 nan 8.290 nan 0.000 0.531 85 W N 0.890 122.017 121.300 -0.288 0.000 2.799 85 W HA 0.456 5.116 4.660 -0.000 0.000 0.349 85 W C -2.200 174.198 176.519 -0.202 0.000 1.100 85 W CA -2.065 55.155 57.345 -0.209 0.000 1.174 85 W CB 2.142 31.525 29.460 -0.128 0.000 1.427 85 W HN 0.299 nan 8.180 nan 0.000 0.547 86 P HA 0.092 nan 4.420 nan 0.000 0.268 86 P C -0.124 177.205 177.300 0.050 0.000 1.204 86 P CA 0.226 63.340 63.100 0.024 0.000 0.768 86 P CB 0.483 32.186 31.700 0.005 0.000 0.842 87 A N 5.796 128.639 122.820 0.039 0.000 2.567 87 A HA 0.171 4.491 4.320 -0.000 0.000 0.240 87 A C -1.830 175.760 177.584 0.009 0.000 1.053 87 A CA -0.594 51.466 52.037 0.038 0.000 0.755 87 A CB -1.619 17.408 19.000 0.044 0.000 0.978 87 A HN 0.426 nan 8.150 nan 0.000 0.507 88 P HA 0.036 nan 4.420 nan 0.000 0.266 88 P C -0.316 176.968 177.300 -0.026 0.000 1.195 88 P CA 0.076 63.150 63.100 -0.043 0.000 0.768 88 P CB 0.399 32.057 31.700 -0.069 0.000 0.838 89 Q N 1.833 121.616 119.800 -0.028 0.000 2.274 89 Q HA 0.228 4.568 4.340 -0.000 0.000 0.280 89 Q C 1.448 177.437 176.000 -0.019 0.000 1.047 89 Q CA 1.548 57.340 55.803 -0.018 0.000 0.907 89 Q CB 0.196 28.922 28.738 -0.019 0.000 1.171 89 Q HN 0.896 nan 8.270 nan 0.000 0.381 90 G N 1.856 110.649 108.800 -0.011 0.000 2.278 90 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.210 90 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.210 90 G C 0.334 175.228 174.900 -0.010 0.000 1.000 90 G CA 0.184 45.278 45.100 -0.011 0.000 0.635 90 G HN 0.720 nan 8.290 nan 0.000 0.495 91 S N 0.652 116.347 115.700 -0.009 0.000 2.634 91 S HA 0.811 5.281 4.470 -0.000 0.000 0.261 91 S C 0.167 174.767 174.600 0.000 0.000 1.271 91 S CA -0.361 57.835 58.200 -0.007 0.000 0.985 91 S CB 1.514 64.713 63.200 -0.001 0.000 0.968 91 S HN 0.521 nan 8.310 nan 0.000 0.568 92 R N 0.409 120.908 120.500 -0.001 0.000 2.670 92 R HA 0.595 4.935 4.340 -0.000 0.000 0.289 92 R C -0.904 175.402 176.300 0.011 0.000 0.965 92 R CA -0.563 55.537 56.100 -0.000 0.000 0.899 92 R CB 1.849 32.140 30.300 -0.015 0.000 1.173 92 R HN 0.694 nan 8.270 nan 0.000 0.456 93 S N 2.000 117.711 115.700 0.019 0.000 2.593 93 S HA 0.564 5.034 4.470 -0.000 0.000 0.297 93 S C 0.353 174.958 174.600 0.009 0.000 1.112 93 S CA -0.743 57.480 58.200 0.038 0.000 1.043 93 S CB 1.331 64.570 63.200 0.064 0.000 1.054 93 S HN 0.294 nan 8.310 nan 0.000 0.516 94 L N 1.792 123.024 121.223 0.014 0.000 2.431 94 L HA 0.621 4.961 4.340 -0.000 0.000 0.260 94 L C 0.650 177.514 176.870 -0.009 0.000 1.098 94 L CA -0.646 54.169 54.840 -0.042 0.000 0.800 94 L CB 1.186 43.227 42.059 -0.031 0.000 1.210 94 L HN 0.725 nan 8.230 nan 0.000 0.465 95 T N -1.854 112.674 114.554 -0.043 0.000 2.893 95 T HA 0.537 4.887 4.350 -0.000 0.000 0.291 95 T C -2.765 172.033 174.700 0.163 0.000 1.028 95 T CA -2.322 59.825 62.100 0.078 0.000 0.995 95 T CB 1.889 70.835 68.868 0.131 0.000 1.051 95 T HN 0.165 nan 8.240 nan 0.000 0.470 96 P HA 0.140 nan 4.420 nan 0.000 0.266 96 P C 0.095 177.475 177.300 0.133 0.000 1.193 96 P CA -0.534 62.623 63.100 0.095 0.000 0.770 96 P CB 0.229 31.952 31.700 0.039 0.000 0.836 97 C N 3.217 122.566 119.300 0.081 0.000 2.644 97 C HA 0.380 4.840 4.460 -0.000 0.000 0.417 97 C C 0.517 175.480 174.990 -0.045 0.000 1.304 97 C CA 0.489 59.515 59.018 0.014 0.000 2.035 97 C CB -1.077 26.676 27.740 0.021 0.000 2.673 97 C HN 0.719 nan 8.230 nan 0.000 0.602 98 T N 1.695 116.181 114.554 -0.114 0.000 3.542 98 T HA 0.379 4.729 4.350 -0.000 0.000 0.276 98 T C -0.037 174.613 174.700 -0.084 0.000 1.412 98 T CA -0.096 61.954 62.100 -0.083 0.000 1.664 98 T CB -0.424 68.394 68.868 -0.083 0.000 0.863 98 T HN 1.196 nan 8.240 nan 0.000 0.661 99 C N -1.710 117.554 119.300 -0.059 0.000 4.210 99 C HA 0.646 5.106 4.460 -0.000 0.000 0.334 99 C C 1.895 176.868 174.990 -0.027 0.000 2.231 99 C CA -0.039 58.951 59.018 -0.046 0.000 1.540 99 C CB -0.742 26.966 27.740 -0.055 0.000 2.780 99 C HN 1.353 nan 8.230 nan 0.000 0.536 100 G N 2.568 111.355 108.800 -0.022 0.000 2.269 100 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.277 100 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.277 100 G C 0.104 174.998 174.900 -0.010 0.000 1.008 100 G CA 0.804 45.897 45.100 -0.011 0.000 0.774 100 G HN 1.094 nan 8.290 nan 0.000 0.511 101 S N -0.348 115.344 115.700 -0.014 0.000 2.558 101 S HA 0.327 4.797 4.470 -0.000 0.000 0.288 101 S C 1.375 175.960 174.600 -0.025 0.000 1.318 101 S CA 0.366 58.557 58.200 -0.015 0.000 1.056 101 S CB 1.425 64.621 63.200 -0.008 0.000 0.853 101 S HN 0.397 nan 8.310 nan 0.000 0.505 102 S N 0.723 116.406 115.700 -0.029 0.000 2.556 102 S HA 0.082 4.552 4.470 -0.000 0.000 0.216 102 S C -0.129 174.422 174.600 -0.081 0.000 0.970 102 S CA -0.187 57.993 58.200 -0.034 0.000 0.912 102 S CB 0.082 63.272 63.200 -0.017 0.000 0.790 102 S HN 0.634 nan 8.310 nan 0.000 0.504 103 D N 2.698 123.031 120.400 -0.111 0.000 2.456 103 D HA 0.306 4.946 4.640 -0.000 0.000 0.219 103 D C -0.450 175.617 176.300 -0.388 0.000 1.126 103 D CA 0.010 53.877 54.000 -0.223 0.000 0.890 103 D CB 0.946 41.660 40.800 -0.142 0.000 1.025 103 D HN 0.255 nan 8.370 nan 0.000 0.511 104 L N 1.360 122.313 121.223 -0.450 0.000 2.344 104 L HA 0.462 4.802 4.340 -0.000 0.000 0.272 104 L C -0.674 175.761 176.870 -0.726 0.000 1.035 104 L CA -1.077 53.485 54.840 -0.463 0.000 0.807 104 L CB 0.813 42.670 42.059 -0.337 0.000 1.237 104 L HN 0.184 nan 8.230 nan 0.000 0.442 105 Y N 1.817 122.063 120.300 -0.090 0.000 2.326 105 Y HA 0.413 4.963 4.550 -0.000 0.000 0.331 105 Y C -0.343 175.499 175.900 -0.096 0.000 0.962 105 Y CA -0.664 57.389 58.100 -0.079 0.000 1.167 105 Y CB 1.818 40.248 38.460 -0.050 0.000 1.148 105 Y HN 0.325 nan 8.280 nan 0.000 0.463 106 L N 4.925 126.135 121.223 -0.021 0.000 2.278 106 L HA 0.532 4.872 4.340 -0.000 0.000 0.287 106 L C -0.880 175.974 176.870 -0.026 0.000 1.072 106 L CA -0.255 54.541 54.840 -0.073 0.000 0.819 106 L CB 0.392 42.338 42.059 -0.187 0.000 1.176 106 L HN 0.412 nan 8.230 nan 0.000 0.435 107 V N 4.894 124.809 119.914 0.001 0.000 2.432 107 V HA 0.334 4.454 4.120 -0.000 0.000 0.271 107 V C 0.787 176.897 176.094 0.026 0.000 1.046 107 V CA -0.081 62.234 62.300 0.024 0.000 0.945 107 V CB 0.898 32.736 31.823 0.024 0.000 0.992 107 V HN 0.932 nan 8.190 nan 0.000 0.471 108 T N 2.458 117.048 114.554 0.058 0.000 2.902 108 T HA 0.291 4.641 4.350 -0.000 0.000 0.280 108 T C 1.150 175.878 174.700 0.045 0.000 0.992 108 T CA -0.586 61.567 62.100 0.088 0.000 1.015 108 T CB 1.006 70.018 68.868 0.239 0.000 1.044 108 T HN 0.571 nan 8.240 nan 0.000 0.520 109 R N -0.286 120.188 120.500 -0.043 0.000 2.261 109 R HA -0.143 4.197 4.340 -0.000 0.000 0.236 109 R C 0.937 177.047 176.300 -0.317 0.000 1.141 109 R CA 1.342 57.320 56.100 -0.203 0.000 1.001 109 R CB -0.345 29.771 30.300 -0.307 0.000 0.866 109 R HN 0.724 nan 8.270 nan 0.000 0.468 110 H N -0.985 118.125 119.070 0.068 0.000 2.505 110 H HA 0.247 4.803 4.556 -0.000 0.000 0.289 110 H C 0.734 176.093 175.328 0.052 0.000 1.052 110 H CA 0.526 56.593 56.048 0.032 0.000 1.156 110 H CB 0.867 30.607 29.762 -0.038 0.000 1.507 110 H HN 0.303 nan 8.280 nan 0.000 0.548 111 A N 1.071 123.957 122.820 0.111 0.000 2.860 111 A HA -0.196 4.124 4.320 -0.000 0.000 0.267 111 A C -0.470 177.182 177.584 0.113 0.000 1.421 111 A CA 0.855 52.946 52.037 0.089 0.000 0.831 111 A CB -1.792 17.262 19.000 0.089 0.000 1.041 111 A HN 0.341 nan 8.150 nan 0.000 0.623 112 D N 0.233 120.732 120.400 0.165 0.000 2.317 112 D HA 0.414 5.054 4.640 -0.000 0.000 0.234 112 D C 0.233 176.605 176.300 0.120 0.000 1.112 112 D CA 0.435 54.538 54.000 0.171 0.000 0.840 112 D CB 1.687 42.670 40.800 0.304 0.000 1.078 112 D HN 0.774 nan 8.370 nan 0.000 0.486 113 V N 4.064 124.023 119.914 0.075 0.000 2.461 113 V HA 0.472 4.592 4.120 -0.000 0.000 0.275 113 V C -0.090 176.051 176.094 0.078 0.000 1.047 113 V CA -0.313 62.024 62.300 0.062 0.000 0.955 113 V CB 0.229 32.068 31.823 0.027 0.000 0.988 113 V HN 0.449 nan 8.190 nan 0.000 0.471 114 I N 4.635 125.250 120.570 0.074 0.000 2.608 114 I HA 0.742 4.912 4.170 -0.000 0.000 0.295 114 I C -2.784 173.392 176.117 0.098 0.000 1.049 114 I CA -2.712 58.620 61.300 0.054 0.000 1.063 114 I CB 2.579 40.529 38.000 -0.084 0.000 1.248 114 I HN 0.404 nan 8.210 nan 0.000 0.424 115 P HA 0.178 nan 4.420 nan 0.000 0.281 115 P C -0.673 176.542 177.300 -0.142 0.000 1.252 115 P CA -0.052 63.020 63.100 -0.047 0.000 0.778 115 P CB 1.679 33.426 31.700 0.079 0.000 0.895 116 V N 2.404 122.171 119.914 -0.244 0.000 2.709 116 V HA 0.650 4.770 4.120 -0.000 0.000 0.308 116 V C -0.607 175.381 176.094 -0.177 0.000 1.062 116 V CA -1.023 61.178 62.300 -0.164 0.000 0.901 116 V CB 2.555 34.297 31.823 -0.136 0.000 1.003 116 V HN 0.324 nan 8.190 nan 0.000 0.425 117 R N 3.297 123.738 120.500 -0.097 0.000 2.294 117 R HA 0.475 4.815 4.340 -0.000 0.000 0.319 117 R C -0.105 176.183 176.300 -0.020 0.000 0.984 117 R CA -0.669 55.387 56.100 -0.075 0.000 0.861 117 R CB 1.368 31.639 30.300 -0.049 0.000 1.104 117 R HN 0.992 nan 8.270 nan 0.000 0.451 118 R N 2.811 123.306 120.500 -0.007 0.000 2.489 118 R HA 0.050 4.390 4.340 -0.000 0.000 0.287 118 R C 0.696 177.024 176.300 0.046 0.000 1.053 118 R CA 0.383 56.523 56.100 0.067 0.000 1.036 118 R CB 0.572 30.920 30.300 0.080 0.000 0.966 118 R HN 0.522 nan 8.270 nan 0.000 0.432 119 R N 2.311 122.845 120.500 0.057 0.000 2.435 119 R HA 0.230 4.570 4.340 -0.000 0.000 0.221 119 R C 0.427 176.733 176.300 0.009 0.000 0.885 119 R CA 0.359 56.473 56.100 0.023 0.000 1.018 119 R CB 1.420 31.730 30.300 0.017 0.000 1.259 119 R HN 0.708 nan 8.270 nan 0.000 0.597 120 G N 0.044 108.849 108.800 0.008 0.000 2.708 120 G HA2 0.137 4.097 3.960 -0.000 0.000 0.289 120 G HA3 0.137 4.097 3.960 -0.000 0.000 0.289 120 G C -0.645 174.221 174.900 -0.056 0.000 1.416 120 G CA -0.409 44.669 45.100 -0.038 0.000 0.829 120 G HN -0.120 nan 8.290 nan 0.000 0.480 121 D N -0.910 119.437 120.400 -0.089 0.000 2.265 121 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 121 D C 1.837 177.968 176.300 -0.282 0.000 0.977 121 D CA 2.071 56.012 54.000 -0.097 0.000 0.871 121 D CB 0.269 41.016 40.800 -0.088 0.000 0.925 121 D HN 0.369 nan 8.370 nan 0.000 0.485 122 S N -1.859 113.527 115.700 -0.524 0.000 3.073 122 S HA 0.298 4.768 4.470 -0.000 0.000 0.252 122 S C 0.170 174.041 174.600 -1.215 0.000 0.953 122 S CA -0.912 56.562 58.200 -1.210 0.000 1.105 122 S CB 0.555 63.364 63.200 -0.651 0.000 1.070 122 S HN 0.154 nan 8.310 nan 0.000 0.574 123 R N -0.159 119.994 120.500 -0.578 0.000 2.668 123 R HA 0.677 5.017 4.340 -0.000 0.000 0.272 123 R C -1.156 175.287 176.300 0.237 0.000 1.019 123 R CA -0.339 55.716 56.100 -0.074 0.000 0.894 123 R CB 1.642 31.901 30.300 -0.069 0.000 1.228 123 R HN 0.341 nan 8.270 nan 0.000 0.460 124 G N 0.688 109.652 108.800 0.273 0.000 2.696 124 G HA2 0.431 4.391 3.960 -0.000 0.000 0.295 124 G HA3 0.431 4.391 3.960 -0.000 0.000 0.295 124 G C -1.468 173.485 174.900 0.088 0.000 1.398 124 G CA -0.649 44.555 45.100 0.172 0.000 0.920 124 G HN 0.557 nan 8.290 nan 0.000 0.492 125 S N 1.144 116.864 115.700 0.032 0.000 2.475 125 S HA 0.659 5.129 4.470 -0.000 0.000 0.298 125 S C -0.135 174.454 174.600 -0.019 0.000 1.119 125 S CA -0.923 57.284 58.200 0.012 0.000 1.085 125 S CB 1.657 64.861 63.200 0.007 0.000 1.028 125 S HN 0.462 nan 8.310 nan 0.000 0.489 126 L N 3.085 124.292 121.223 -0.027 0.000 2.455 126 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 126 L C 1.077 177.922 176.870 -0.041 0.000 1.174 126 L CA -0.140 54.668 54.840 -0.054 0.000 0.869 126 L CB -0.189 41.828 42.059 -0.069 0.000 1.130 126 L HN 0.741 nan 8.230 nan 0.000 0.474 127 L N 2.253 123.450 121.223 -0.044 0.000 2.313 127 L HA 0.004 4.344 4.340 -0.000 0.000 0.214 127 L C 0.863 177.720 176.870 -0.021 0.000 1.119 127 L CA 1.075 55.899 54.840 -0.027 0.000 0.809 127 L CB -0.253 41.794 42.059 -0.021 0.000 0.933 127 L HN 0.587 nan 8.230 nan 0.000 0.449 128 S N 0.818 116.499 115.700 -0.033 0.000 2.539 128 S HA 0.362 4.832 4.470 -0.000 0.000 0.235 128 S C -2.461 172.109 174.600 -0.049 0.000 1.326 128 S CA -1.059 57.123 58.200 -0.030 0.000 1.183 128 S CB 1.339 64.525 63.200 -0.024 0.000 1.073 128 S HN -0.017 nan 8.310 nan 0.000 0.480 129 P HA 0.185 nan 4.420 nan 0.000 0.268 129 P C -0.497 176.778 177.300 -0.042 0.000 1.208 129 P CA -0.149 62.929 63.100 -0.038 0.000 0.777 129 P CB 0.765 32.457 31.700 -0.013 0.000 0.875 130 R N 1.527 121.994 120.500 -0.054 0.000 2.799 130 R HA 0.529 4.869 4.340 -0.000 0.000 0.270 130 R C -2.607 173.709 176.300 0.026 0.000 1.010 130 R CA -2.214 53.867 56.100 -0.031 0.000 0.916 130 R CB 1.311 31.504 30.300 -0.179 0.000 1.228 130 R HN 0.269 nan 8.270 nan 0.000 0.469 131 P HA 0.079 nan 4.420 nan 0.000 0.271 131 P C 0.780 178.158 177.300 0.129 0.000 1.218 131 P CA -0.129 63.031 63.100 0.100 0.000 0.780 131 P CB 0.419 32.187 31.700 0.112 0.000 0.901 132 I N 0.042 120.681 120.570 0.115 0.000 2.614 132 I HA -0.200 3.970 4.170 -0.000 0.000 0.258 132 I C 1.615 177.842 176.117 0.184 0.000 1.189 132 I CA 1.553 62.940 61.300 0.145 0.000 1.462 132 I CB -1.026 37.051 38.000 0.129 0.000 1.092 132 I HN 0.234 nan 8.210 nan 0.000 0.442 133 S N 0.930 116.728 115.700 0.164 0.000 2.400 133 S HA -0.280 4.189 4.470 -0.000 0.000 0.232 133 S C 2.060 176.797 174.600 0.229 0.000 1.025 133 S CA 1.041 59.338 58.200 0.162 0.000 0.993 133 S CB -1.017 62.248 63.200 0.109 0.000 0.808 133 S HN 0.646 nan 8.310 nan 0.000 0.478 134 Y N 2.655 123.015 120.300 0.099 0.000 2.089 134 Y HA 0.076 4.626 4.550 -0.000 0.000 0.282 134 Y C 2.106 178.108 175.900 0.170 0.000 1.139 134 Y CA 1.153 59.323 58.100 0.116 0.000 1.123 134 Y CB -0.729 37.768 38.460 0.061 0.000 0.980 134 Y HN 0.207 nan 8.280 nan 0.000 0.493 135 L N 0.307 121.775 121.223 0.408 0.000 2.265 135 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 135 L C 1.139 178.227 176.870 0.364 0.000 1.117 135 L CA 0.761 55.764 54.840 0.272 0.000 0.782 135 L CB -0.729 41.425 42.059 0.157 0.000 0.914 135 L HN -0.009 nan 8.230 nan 0.000 0.441 136 K N 1.047 121.636 120.400 0.315 0.000 2.511 136 K HA 0.034 4.354 4.320 -0.000 0.000 0.280 136 K C 1.101 177.850 176.600 0.249 0.000 1.008 136 K CA 1.011 57.458 56.287 0.267 0.000 1.050 136 K CB 0.323 32.947 32.500 0.206 0.000 0.889 136 K HN 0.326 nan 8.250 nan 0.000 0.484 137 G N 2.446 111.393 108.800 0.245 0.000 2.176 137 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 137 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 137 G C 0.605 175.640 174.900 0.225 0.000 0.979 137 G CA 0.589 45.816 45.100 0.212 0.000 0.641 137 G HN 0.510 nan 8.290 nan 0.000 0.530 138 S N 0.369 116.262 115.700 0.321 0.000 2.577 138 S HA 0.395 4.865 4.470 -0.000 0.000 0.219 138 S C 1.083 176.017 174.600 0.556 0.000 0.962 138 S CA 0.432 58.847 58.200 0.359 0.000 0.921 138 S CB 0.540 63.905 63.200 0.276 0.000 0.789 138 S HN 0.533 nan 8.310 nan 0.000 0.497 139 S N 1.404 117.356 115.700 0.420 0.000 2.537 139 S HA 0.405 4.875 4.470 -0.000 0.000 0.286 139 S C 1.429 176.182 174.600 0.254 0.000 1.299 139 S CA 0.661 58.978 58.200 0.195 0.000 1.067 139 S CB 0.604 63.849 63.200 0.074 0.000 0.864 139 S HN 0.719 nan 8.310 nan 0.000 0.494 140 G N 2.618 111.539 108.800 0.202 0.000 2.217 140 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.246 140 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.246 140 G C 0.472 175.511 174.900 0.231 0.000 0.990 140 G CA -0.154 45.080 45.100 0.223 0.000 0.627 140 G HN 1.113 nan 8.290 nan 0.000 0.522 141 G N 0.997 109.953 108.800 0.261 0.000 2.699 141 G HA2 0.517 4.477 3.960 -0.000 0.000 0.246 141 G HA3 0.517 4.477 3.960 -0.000 0.000 0.246 141 G C -1.731 173.265 174.900 0.160 0.000 1.219 141 G CA 0.130 45.346 45.100 0.194 0.000 0.866 141 G HN 0.433 nan 8.290 nan 0.000 0.572 142 P HA 0.456 nan 4.420 nan 0.000 0.283 142 P C -1.099 176.204 177.300 0.004 0.000 1.271 142 P CA -0.728 62.403 63.100 0.050 0.000 0.841 142 P CB 1.987 33.709 31.700 0.037 0.000 1.122 143 L N 1.668 122.856 121.223 -0.058 0.000 2.342 143 L HA 0.348 4.688 4.340 -0.000 0.000 0.276 143 L C -0.426 176.386 176.870 -0.096 0.000 0.997 143 L CA -0.593 54.163 54.840 -0.141 0.000 0.838 143 L CB 1.197 43.042 42.059 -0.356 0.000 1.224 143 L HN 0.175 nan 8.230 nan 0.000 0.416 144 L N 3.131 124.345 121.223 -0.015 0.000 2.322 144 L HA 0.530 4.870 4.340 -0.000 0.000 0.279 144 L C 0.354 177.279 176.870 0.093 0.000 1.036 144 L CA -0.447 54.425 54.840 0.053 0.000 0.807 144 L CB 1.339 43.455 42.059 0.094 0.000 1.226 144 L HN 0.714 nan 8.230 nan 0.000 0.433 145 C N 1.655 121.013 119.300 0.096 0.000 2.470 145 C HA 0.458 4.918 4.460 -0.000 0.000 0.350 145 C C -1.141 173.977 174.990 0.214 0.000 1.341 145 C CA -1.257 57.819 59.018 0.096 0.000 2.440 145 C CB 0.314 28.087 27.740 0.055 0.000 2.295 145 C HN 0.778 nan 8.230 nan 0.000 0.645 146 P HA 0.018 nan 4.420 nan 0.000 0.229 146 P C 1.043 178.416 177.300 0.122 0.000 1.150 146 P CA 2.088 65.320 63.100 0.221 0.000 0.765 146 P CB -0.114 31.699 31.700 0.187 0.000 0.783 147 A N -1.268 121.638 122.820 0.144 0.000 2.267 147 A HA 0.502 4.822 4.320 -0.000 0.000 0.213 147 A C 1.556 179.285 177.584 0.241 0.000 1.192 147 A CA 0.651 52.795 52.037 0.178 0.000 0.851 147 A CB -0.707 18.388 19.000 0.159 0.000 0.881 147 A HN 0.211 nan 8.150 nan 0.000 0.494 148 G N -0.642 108.268 108.800 0.184 0.000 2.140 148 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.211 148 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.211 148 G C -0.153 174.717 174.900 -0.051 0.000 1.013 148 G CA 0.104 45.237 45.100 0.055 0.000 0.705 148 G HN 0.687 nan 8.290 nan 0.000 0.508 149 H N -0.136 118.945 119.070 0.018 0.000 2.499 149 H HA 0.628 5.184 4.556 -0.000 0.000 0.340 149 H C 0.685 176.011 175.328 -0.003 0.000 1.148 149 H CA -0.182 55.872 56.048 0.009 0.000 1.215 149 H CB 1.878 31.644 29.762 0.007 0.000 1.529 149 H HN 0.494 nan 8.280 nan 0.000 0.510 150 A N 2.177 125.043 122.820 0.076 0.000 2.524 150 A HA 0.169 4.489 4.320 -0.000 0.000 0.250 150 A C 0.875 178.465 177.584 0.010 0.000 1.078 150 A CA -0.192 51.858 52.037 0.023 0.000 0.761 150 A CB 0.092 19.097 19.000 0.008 0.000 1.012 150 A HN 0.542 nan 8.150 nan 0.000 0.500 151 V N 2.360 122.247 119.914 -0.046 0.000 3.307 151 V HA 0.453 4.573 4.120 -0.000 0.000 0.244 151 V C 1.209 177.254 176.094 -0.082 0.000 1.196 151 V CA 1.277 63.532 62.300 -0.075 0.000 1.132 151 V CB -0.027 31.703 31.823 -0.154 0.000 0.875 151 V HN 1.344 nan 8.190 nan 0.000 0.468 152 G N -0.420 108.307 108.800 -0.122 0.000 2.349 152 G HA2 0.495 4.455 3.960 -0.000 0.000 0.294 152 G HA3 0.495 4.455 3.960 -0.000 0.000 0.294 152 G C -2.527 172.365 174.900 -0.013 0.000 1.380 152 G CA -0.555 44.532 45.100 -0.022 0.000 0.811 152 G HN -0.107 nan 8.290 nan 0.000 0.519 153 L N 0.447 121.730 121.223 0.100 0.000 2.346 153 L HA 0.616 4.956 4.340 -0.000 0.000 0.276 153 L C -0.167 176.853 176.870 0.250 0.000 1.006 153 L CA -1.167 53.755 54.840 0.137 0.000 0.817 153 L CB 1.329 43.450 42.059 0.103 0.000 1.272 153 L HN 0.555 nan 8.230 nan 0.000 0.421 154 F N 3.491 123.503 119.950 0.103 0.000 2.578 154 F HA 0.134 4.661 4.527 -0.000 0.000 0.381 154 F C 1.218 177.117 175.800 0.164 0.000 1.069 154 F CA 0.580 58.662 58.000 0.136 0.000 1.231 154 F CB 0.370 39.431 39.000 0.103 0.000 1.086 154 F HN 0.663 nan 8.300 nan 0.000 0.564 155 R N 3.609 123.925 120.500 -0.307 0.000 2.215 155 R HA 0.618 4.958 4.340 -0.000 0.000 0.190 155 R C -0.793 175.223 176.300 -0.474 0.000 0.968 155 R CA 0.609 56.547 56.100 -0.270 0.000 1.122 155 R CB 0.409 30.699 30.300 -0.016 0.000 1.151 155 R HN 0.681 nan 8.270 nan 0.000 0.582 156 A N 0.260 122.813 122.820 -0.446 0.000 2.606 156 A HA 0.751 5.071 4.320 -0.000 0.000 0.293 156 A C -1.660 175.949 177.584 0.041 0.000 1.082 156 A CA -0.488 51.392 52.037 -0.261 0.000 0.685 156 A CB 1.648 20.564 19.000 -0.141 0.000 1.284 156 A HN 0.300 nan 8.150 nan 0.000 0.408 157 A N 0.521 123.421 122.820 0.134 0.000 2.290 157 A HA 0.593 4.913 4.320 -0.000 0.000 0.310 157 A C -0.382 177.276 177.584 0.123 0.000 1.202 157 A CA -0.372 51.814 52.037 0.249 0.000 0.837 157 A CB 0.458 19.621 19.000 0.272 0.000 1.139 157 A HN 1.330 nan 8.150 nan 0.000 0.509 158 V N 3.781 123.764 119.914 0.114 0.000 2.276 158 V HA 0.192 4.312 4.120 -0.000 0.000 0.249 158 V C 0.518 176.645 176.094 0.055 0.000 1.160 158 V CA -0.255 62.083 62.300 0.064 0.000 1.042 158 V CB -1.282 30.573 31.823 0.055 0.000 1.224 158 V HN 1.050 nan 8.190 nan 0.000 0.496 159 C N 2.718 122.047 119.300 0.049 0.000 2.564 159 C HA 1.061 5.521 4.460 -0.000 0.000 0.381 159 C C 0.219 175.226 174.990 0.029 0.000 1.297 159 C CA -0.265 58.779 59.018 0.042 0.000 1.846 159 C CB 1.768 29.541 27.740 0.054 0.000 2.198 159 C HN 0.751 nan 8.230 nan 0.000 0.507 160 T N -1.705 112.866 114.554 0.027 0.000 3.047 160 T HA 0.570 4.920 4.350 -0.000 0.000 0.340 160 T C -0.165 174.548 174.700 0.022 0.000 1.421 160 T CA -0.689 61.423 62.100 0.021 0.000 1.090 160 T CB 1.059 69.937 68.868 0.016 0.000 1.292 160 T HN 1.062 nan 8.240 nan 0.000 0.480 161 R N 0.428 120.940 120.500 0.020 0.000 3.989 161 R HA -0.263 4.077 4.340 -0.000 0.000 0.335 161 R C 1.413 177.728 176.300 0.026 0.000 1.223 161 R CA 1.828 57.941 56.100 0.021 0.000 0.962 161 R CB -2.317 27.994 30.300 0.018 0.000 1.393 161 R HN 2.276 nan 8.270 nan 0.000 0.554 162 G N -1.638 107.181 108.800 0.032 0.000 2.176 162 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.232 162 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.232 162 G C 0.145 175.073 174.900 0.047 0.000 0.986 162 G CA 0.316 45.440 45.100 0.041 0.000 0.643 162 G HN 0.844 nan 8.290 nan 0.000 0.522 163 V N -1.520 118.418 119.914 0.039 0.000 2.532 163 V HA 0.934 5.054 4.120 -0.000 0.000 0.295 163 V C 0.373 176.488 176.094 0.036 0.000 1.041 163 V CA -0.519 61.803 62.300 0.037 0.000 0.926 163 V CB 1.737 33.576 31.823 0.027 0.000 0.992 163 V HN 1.686 nan 8.190 nan 0.000 0.457 164 A N 3.652 126.492 122.820 0.033 0.000 2.249 164 A HA 0.662 4.982 4.320 -0.000 0.000 0.314 164 A C 0.737 178.329 177.584 0.013 0.000 1.290 164 A CA -0.719 51.339 52.037 0.034 0.000 0.893 164 A CB 0.805 19.830 19.000 0.041 0.000 1.165 164 A HN 0.857 nan 8.150 nan 0.000 0.530 165 K N 1.119 121.531 120.400 0.021 0.000 2.308 165 K HA 0.373 4.693 4.320 -0.000 0.000 0.197 165 K C 0.670 177.279 176.600 0.014 0.000 1.049 165 K CA 1.276 57.570 56.287 0.011 0.000 0.991 165 K CB 0.451 32.959 32.500 0.013 0.000 0.836 165 K HN 0.815 nan 8.250 nan 0.000 0.500 166 A N 0.616 123.458 122.820 0.036 0.000 2.568 166 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 166 A C -1.351 176.298 177.584 0.109 0.000 1.159 166 A CA -0.572 51.498 52.037 0.055 0.000 0.679 166 A CB 1.535 20.567 19.000 0.052 0.000 1.285 166 A HN -0.046 nan 8.150 nan 0.000 0.428 167 V N -1.451 118.561 119.914 0.164 0.000 2.808 167 V HA 0.702 4.822 4.120 -0.000 0.000 0.308 167 V C -1.704 174.576 176.094 0.309 0.000 1.099 167 V CA -0.848 61.634 62.300 0.303 0.000 0.920 167 V CB 1.793 33.846 31.823 0.383 0.000 1.014 167 V HN 0.690 nan 8.190 nan 0.000 0.425 168 D N 4.129 124.669 120.400 0.234 0.000 2.256 168 D HA 0.723 5.363 4.640 -0.000 0.000 0.250 168 D C -0.421 176.006 176.300 0.212 0.000 1.093 168 D CA 0.358 54.415 54.000 0.095 0.000 0.882 168 D CB 1.535 42.329 40.800 -0.010 0.000 1.185 168 D HN 0.702 nan 8.370 nan 0.000 0.437 169 F N -0.575 119.409 119.950 0.056 0.000 2.650 169 F HA 0.639 5.166 4.527 -0.000 0.000 0.320 169 F C -0.894 174.910 175.800 0.007 0.000 1.091 169 F CA -1.329 56.705 58.000 0.055 0.000 0.962 169 F CB 0.794 39.850 39.000 0.094 0.000 1.363 169 F HN 0.059 nan 8.300 nan 0.000 0.482 170 I N 2.666 123.395 120.570 0.265 0.000 2.306 170 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 170 I C -2.472 173.760 176.117 0.192 0.000 1.036 170 I CA -2.076 59.285 61.300 0.100 0.000 1.221 170 I CB 1.156 39.174 38.000 0.031 0.000 1.385 170 I HN 0.289 nan 8.210 nan 0.000 0.472 171 P HA -0.075 nan 4.420 nan 0.000 0.266 171 P C 1.205 178.511 177.300 0.009 0.000 1.195 171 P CA -0.138 63.072 63.100 0.184 0.000 0.768 171 P CB 0.603 32.354 31.700 0.085 0.000 0.838 172 V N 0.652 120.556 119.914 -0.018 0.000 2.828 172 V HA -0.249 3.871 4.120 -0.000 0.000 0.260 172 V C 1.476 177.485 176.094 -0.142 0.000 1.101 172 V CA 1.667 63.893 62.300 -0.124 0.000 1.123 172 V CB -1.475 30.294 31.823 -0.090 0.000 0.704 172 V HN 0.384 nan 8.190 nan 0.000 0.493 173 E N 1.484 121.634 120.200 -0.083 0.000 2.077 173 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 173 E C 2.100 178.627 176.600 -0.122 0.000 0.989 173 E CA 1.749 58.100 56.400 -0.083 0.000 0.800 173 E CB -0.593 29.078 29.700 -0.049 0.000 0.746 173 E HN 0.784 nan 8.360 nan 0.000 0.452 174 N N -0.026 118.593 118.700 -0.135 0.000 2.272 174 N HA -0.154 4.586 4.740 -0.000 0.000 0.185 174 N C 1.214 176.570 175.510 -0.257 0.000 1.014 174 N CA 0.299 53.254 53.050 -0.159 0.000 0.870 174 N CB 0.009 38.412 38.487 -0.140 0.000 0.975 174 N HN 0.027 nan 8.380 nan 0.000 0.433 175 L N 1.588 122.574 121.223 -0.395 0.000 2.005 175 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 175 L C 2.360 179.010 176.870 -0.367 0.000 1.072 175 L CA 1.552 55.983 54.840 -0.683 0.000 0.744 175 L CB -0.678 40.830 42.059 -0.919 0.000 0.895 175 L HN 0.084 nan 8.230 nan 0.000 0.433 176 E N -0.622 119.440 120.200 -0.229 0.000 2.085 176 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 176 E C 2.085 178.622 176.600 -0.105 0.000 0.994 176 E CA 1.870 58.193 56.400 -0.129 0.000 0.801 176 E CB -0.411 29.238 29.700 -0.085 0.000 0.743 176 E HN 0.494 nan 8.360 nan 0.000 0.453 177 T N 0.821 115.313 114.554 -0.105 0.000 2.708 177 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 177 T C 2.012 176.677 174.700 -0.060 0.000 1.037 177 T CA 1.917 63.975 62.100 -0.071 0.000 1.146 177 T CB -0.511 68.316 68.868 -0.070 0.000 0.865 177 T HN 0.177 nan 8.240 nan 0.000 0.435 178 T N 2.312 116.817 114.554 -0.081 0.000 2.759 178 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 178 T C 2.040 176.733 174.700 -0.012 0.000 1.042 178 T CA 1.142 63.230 62.100 -0.020 0.000 1.140 178 T CB -0.341 68.535 68.868 0.014 0.000 0.864 178 T HN 0.350 nan 8.240 nan 0.000 0.455 179 M N 0.323 119.832 119.600 -0.152 0.000 2.200 179 M HA 0.019 4.499 4.480 -0.000 0.000 0.265 179 M C 2.494 178.803 176.300 0.014 0.000 1.066 179 M CA 1.235 56.364 55.300 -0.285 0.000 1.127 179 M CB -0.354 31.988 32.600 -0.431 0.000 1.379 179 M HN 0.059 nan 8.290 nan 0.000 0.420 180 R N -0.048 120.450 120.500 -0.004 0.000 2.235 180 R HA -0.040 4.300 4.340 -0.000 0.000 0.213 180 R C 1.699 178.024 176.300 0.040 0.000 1.059 180 R CA 1.146 57.261 56.100 0.026 0.000 0.997 180 R CB 0.167 30.469 30.300 0.003 0.000 0.884 180 R HN 0.221 nan 8.270 nan 0.000 0.462 181 S N -0.991 114.735 115.700 0.042 0.000 2.355 181 S HA 0.315 4.785 4.470 -0.000 0.000 0.216 181 S C 0.659 175.305 174.600 0.078 0.000 1.037 181 S CA 0.636 58.863 58.200 0.046 0.000 0.955 181 S CB 0.770 63.986 63.200 0.025 0.000 0.877 181 S HN 0.614 nan 8.310 nan 0.000 0.488 182 G N 0.000 108.881 108.800 0.135 0.000 5.446 182 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 182 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 182 G CA 0.000 45.192 45.100 0.153 0.000 0.502 182 G HN 0.000 nan 8.290 nan 0.000 0.925