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 2oc1_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 MRS 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 0.000 176.322 176.300 0.037 0.000 1.140 -1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 -1 M CB 0.000 32.481 32.600 -0.199 0.000 1.302 0 G N 0.191 109.003 108.800 0.020 0.000 2.866 0 G HA2 0.945 4.905 3.960 -0.000 0.000 0.289 0 G HA3 0.945 4.905 3.960 -0.000 0.000 0.289 0 G C -2.021 172.888 174.900 0.013 0.000 1.396 0 G CA 0.019 45.137 45.100 0.030 0.000 0.848 0 G HN 0.932 nan 8.290 nan 0.000 0.515 1 A N 0.048 122.869 122.820 0.003 0.000 2.469 1 A HA 0.935 5.255 4.320 -0.000 0.000 0.299 1 A C -2.332 175.235 177.584 -0.027 0.000 1.098 1 A CA -1.080 50.941 52.037 -0.026 0.000 0.737 1 A CB 0.963 19.945 19.000 -0.031 0.000 1.312 1 A HN 0.766 nan 8.150 nan 0.000 0.414 2 P HA 0.408 nan 4.420 nan 0.000 0.274 2 P C -0.769 176.482 177.300 -0.081 0.000 1.231 2 P CA -0.137 62.912 63.100 -0.085 0.000 0.790 2 P CB 0.457 32.110 31.700 -0.079 0.000 0.951 3 I N 2.088 122.581 120.570 -0.129 0.000 2.505 3 I HA 0.098 4.268 4.170 -0.000 0.000 0.287 3 I C 0.978 177.056 176.117 -0.065 0.000 1.104 3 I CA 0.311 61.555 61.300 -0.094 0.000 1.387 3 I CB 0.159 38.085 38.000 -0.123 0.000 1.404 3 I HN 0.477 nan 8.210 nan 0.000 0.528 4 T N 3.243 117.782 114.554 -0.025 0.000 2.893 4 T HA 0.878 5.228 4.350 -0.000 0.000 0.293 4 T C -0.645 174.069 174.700 0.024 0.000 1.027 4 T CA -0.787 61.317 62.100 0.007 0.000 0.988 4 T CB 2.189 71.071 68.868 0.023 0.000 1.043 4 T HN 0.670 nan 8.240 nan 0.000 0.461 5 A N 2.055 124.903 122.820 0.045 0.000 2.556 5 A HA 0.921 5.241 4.320 -0.000 0.000 0.294 5 A C -1.537 176.118 177.584 0.118 0.000 1.091 5 A CA -1.156 50.894 52.037 0.022 0.000 0.704 5 A CB 1.355 20.344 19.000 -0.019 0.000 1.300 5 A HN 1.471 nan 8.150 nan 0.000 0.406 6 Y N -1.727 118.580 120.300 0.011 0.000 2.615 6 Y HA 0.884 5.434 4.550 -0.000 0.000 0.341 6 Y C -0.351 175.556 175.900 0.011 0.000 1.089 6 Y CA -1.026 57.083 58.100 0.015 0.000 1.049 6 Y CB 1.157 39.623 38.460 0.009 0.000 1.296 6 Y HN 1.214 nan 8.280 nan 0.000 0.470 7 A N 1.748 124.727 122.820 0.264 0.000 2.423 7 A HA 0.834 5.154 4.320 -0.000 0.000 0.304 7 A C -1.465 176.241 177.584 0.202 0.000 1.104 7 A CA -0.978 51.140 52.037 0.135 0.000 0.757 7 A CB 1.885 20.927 19.000 0.071 0.000 1.313 7 A HN 0.803 nan 8.150 nan 0.000 0.423 8 Q N 0.591 120.462 119.800 0.120 0.000 2.289 8 Q HA 0.339 4.679 4.340 -0.000 0.000 0.270 8 Q C -1.252 174.774 176.000 0.044 0.000 1.038 8 Q CA -0.461 55.404 55.803 0.103 0.000 0.812 8 Q CB 2.635 31.455 28.738 0.136 0.000 1.300 8 Q HN 0.816 nan 8.270 nan 0.000 0.427 9 Q N 0.975 120.794 119.800 0.032 0.000 2.261 9 Q HA 0.257 4.597 4.340 -0.000 0.000 0.252 9 Q C 0.242 176.244 176.000 0.003 0.000 0.915 9 Q CA 0.164 55.973 55.803 0.010 0.000 0.915 9 Q CB 0.982 29.726 28.738 0.010 0.000 1.204 9 Q HN 0.851 nan 8.270 nan 0.000 0.421 10 T N 0.586 115.132 114.554 -0.012 0.000 2.990 10 T HA 0.242 4.592 4.350 -0.000 0.000 0.250 10 T C 0.154 174.841 174.700 -0.021 0.000 1.041 10 T CA -0.229 61.861 62.100 -0.016 0.000 1.010 10 T CB 0.198 69.051 68.868 -0.026 0.000 1.003 10 T HN 0.728 nan 8.240 nan 0.000 0.499 11 R N -0.558 119.927 120.500 -0.025 0.000 2.692 11 R HA 0.710 5.050 4.340 -0.000 0.000 0.269 11 R C -0.381 175.906 176.300 -0.021 0.000 1.030 11 R CA -1.154 54.931 56.100 -0.024 0.000 0.882 11 R CB 0.674 30.954 30.300 -0.033 0.000 1.250 11 R HN 0.077 nan 8.270 nan 0.000 0.465 12 G N 0.331 109.121 108.800 -0.016 0.000 2.552 12 G HA2 0.294 4.254 3.960 -0.000 0.000 0.318 12 G HA3 0.294 4.254 3.960 -0.000 0.000 0.318 12 G C 0.463 175.355 174.900 -0.012 0.000 1.240 12 G CA -1.083 44.010 45.100 -0.011 0.000 1.002 12 G HN 0.493 nan 8.290 nan 0.000 0.493 13 L N -0.674 120.546 121.223 -0.006 0.000 2.021 13 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 13 L C 2.599 179.465 176.870 -0.007 0.000 1.074 13 L CA 1.960 56.797 54.840 -0.004 0.000 0.760 13 L CB -0.434 41.626 42.059 0.002 0.000 0.889 13 L HN 0.466 nan 8.230 nan 0.000 0.433 14 L N 0.189 121.408 121.223 -0.007 0.000 2.072 14 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 14 L C 2.532 179.394 176.870 -0.012 0.000 1.079 14 L CA 1.947 56.783 54.840 -0.008 0.000 0.752 14 L CB -1.188 40.867 42.059 -0.006 0.000 0.906 14 L HN 0.258 nan 8.230 nan 0.000 0.436 15 G N -1.627 107.164 108.800 -0.015 0.000 2.422 15 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 15 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 15 G C 1.835 176.719 174.900 -0.027 0.000 1.140 15 G CA 0.903 45.990 45.100 -0.020 0.000 0.775 15 G HN 0.554 nan 8.290 nan 0.000 0.545 16 C N 0.331 119.614 119.300 -0.027 0.000 2.453 16 C HA 0.095 4.555 4.460 -0.000 0.000 0.277 16 C C 2.861 177.833 174.990 -0.029 0.000 1.262 16 C CA 0.795 59.792 59.018 -0.035 0.000 1.718 16 C CB -1.033 26.688 27.740 -0.033 0.000 2.031 16 C HN 0.455 nan 8.230 nan 0.000 0.480 17 I N 0.947 121.506 120.570 -0.019 0.000 2.163 17 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 17 I C 2.445 178.551 176.117 -0.017 0.000 1.085 17 I CA 1.942 63.234 61.300 -0.014 0.000 1.347 17 I CB -0.492 37.503 38.000 -0.008 0.000 1.044 17 I HN 0.335 nan 8.210 nan 0.000 0.408 18 I N 0.401 120.960 120.570 -0.018 0.000 2.127 18 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 18 I C 2.559 178.661 176.117 -0.026 0.000 1.075 18 I CA 1.775 63.064 61.300 -0.019 0.000 1.334 18 I CB -0.696 37.294 38.000 -0.018 0.000 1.040 18 I HN 0.233 nan 8.210 nan 0.000 0.405 19 T N -0.482 114.052 114.554 -0.033 0.000 2.833 19 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 19 T C 2.090 176.761 174.700 -0.048 0.000 1.054 19 T CA 1.720 63.794 62.100 -0.044 0.000 1.135 19 T CB -0.224 68.611 68.868 -0.055 0.000 0.869 19 T HN 0.327 nan 8.240 nan 0.000 0.466 20 S N 0.307 115.982 115.700 -0.042 0.000 2.368 20 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 20 S C 1.842 176.425 174.600 -0.028 0.000 1.029 20 S CA 0.768 58.945 58.200 -0.038 0.000 0.988 20 S CB -0.266 62.919 63.200 -0.025 0.000 0.838 20 S HN 0.212 nan 8.310 nan 0.000 0.462 21 L N 1.493 122.703 121.223 -0.021 0.000 2.049 21 L HA 0.032 4.372 4.340 -0.000 0.000 0.203 21 L C 3.042 179.901 176.870 -0.018 0.000 1.074 21 L CA 2.187 57.018 54.840 -0.015 0.000 0.749 21 L CB -1.562 40.491 42.059 -0.011 0.000 0.907 21 L HN 0.538 nan 8.230 nan 0.000 0.439 22 T N -3.283 111.257 114.554 -0.022 0.000 2.915 22 T HA 0.011 4.361 4.350 -0.000 0.000 0.269 22 T C 1.641 176.324 174.700 -0.029 0.000 1.071 22 T CA 0.816 62.902 62.100 -0.023 0.000 1.132 22 T CB -0.647 68.206 68.868 -0.024 0.000 0.878 22 T HN 0.464 nan 8.240 nan 0.000 0.479 23 G N 1.559 110.336 108.800 -0.038 0.000 2.166 23 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 23 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 23 G C 0.115 174.981 174.900 -0.057 0.000 0.986 23 G CA 0.385 45.455 45.100 -0.050 0.000 0.683 23 G HN 0.919 nan 8.290 nan 0.000 0.527 24 R N 0.309 120.779 120.500 -0.051 0.000 2.360 24 R HA 0.529 4.869 4.340 -0.000 0.000 0.318 24 R C -1.671 174.596 176.300 -0.055 0.000 0.950 24 R CA -0.677 55.393 56.100 -0.050 0.000 0.837 24 R CB 0.930 31.208 30.300 -0.037 0.000 1.165 24 R HN 0.089 nan 8.270 nan 0.000 0.458 25 D N 3.474 123.836 120.400 -0.065 0.000 2.471 25 D HA 0.199 4.839 4.640 -0.000 0.000 0.245 25 D C -0.349 175.917 176.300 -0.056 0.000 1.116 25 D CA -0.550 53.410 54.000 -0.066 0.000 0.853 25 D CB 1.717 42.464 40.800 -0.088 0.000 1.123 25 D HN 0.503 nan 8.370 nan 0.000 0.540 26 K N 1.891 122.264 120.400 -0.045 0.000 2.404 26 K HA 0.180 4.500 4.320 -0.000 0.000 0.194 26 K C 0.146 176.725 176.600 -0.035 0.000 1.023 26 K CA -0.394 55.871 56.287 -0.037 0.000 1.094 26 K CB 0.138 32.620 32.500 -0.030 0.000 0.841 26 K HN 0.305 nan 8.250 nan 0.000 0.523 27 N N 1.947 120.623 118.700 -0.041 0.000 2.416 27 N HA -0.041 4.699 4.740 -0.000 0.000 0.246 27 N C -0.134 175.355 175.510 -0.036 0.000 1.260 27 N CA 0.194 53.222 53.050 -0.036 0.000 0.897 27 N CB 0.433 38.895 38.487 -0.041 0.000 1.110 27 N HN -0.008 nan 8.380 nan 0.000 0.439 28 Q N 0.757 120.541 119.800 -0.027 0.000 2.327 28 Q HA 0.269 4.609 4.340 -0.000 0.000 0.254 28 Q C -1.031 174.953 176.000 -0.027 0.000 0.952 28 Q CA -0.172 55.618 55.803 -0.023 0.000 0.884 28 Q CB 0.957 29.687 28.738 -0.013 0.000 1.224 28 Q HN 0.293 nan 8.270 nan 0.000 0.422 29 V N 3.826 123.723 119.914 -0.029 0.000 2.495 29 V HA 0.448 4.568 4.120 -0.000 0.000 0.298 29 V C -0.401 175.678 176.094 -0.024 0.000 1.031 29 V CA -0.484 61.795 62.300 -0.034 0.000 0.871 29 V CB 1.924 33.719 31.823 -0.046 0.000 0.988 29 V HN 0.767 nan 8.190 nan 0.000 0.432 30 E N 2.017 122.203 120.200 -0.025 0.000 2.429 30 E HA 0.759 5.109 4.350 -0.000 0.000 0.276 30 E C -0.170 176.406 176.600 -0.042 0.000 0.953 30 E CA -0.387 56.001 56.400 -0.021 0.000 0.787 30 E CB 2.477 32.177 29.700 -0.001 0.000 1.307 30 E HN 1.121 nan 8.360 nan 0.000 0.458 31 G N 0.974 109.744 108.800 -0.050 0.000 2.662 31 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 31 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 31 G C -0.172 174.694 174.900 -0.057 0.000 1.271 31 G CA -0.418 44.633 45.100 -0.081 0.000 0.816 31 G HN 0.522 nan 8.290 nan 0.000 0.608 32 E N -1.404 118.758 120.200 -0.063 0.000 2.340 32 E HA 0.341 4.691 4.350 -0.000 0.000 0.194 32 E C 1.033 177.626 176.600 -0.012 0.000 0.996 32 E CA 0.954 57.335 56.400 -0.031 0.000 0.869 32 E CB 0.692 30.369 29.700 -0.038 0.000 0.835 32 E HN 0.601 nan 8.360 nan 0.000 0.493 33 V N 1.817 121.710 119.914 -0.035 0.000 2.588 33 V HA 0.318 4.438 4.120 -0.000 0.000 0.304 33 V C -0.713 175.357 176.094 -0.040 0.000 1.042 33 V CA -1.014 61.277 62.300 -0.016 0.000 0.877 33 V CB 1.898 33.711 31.823 -0.017 0.000 0.996 33 V HN -0.032 nan 8.190 nan 0.000 0.425 34 Q N 3.780 123.560 119.800 -0.033 0.000 2.293 34 Q HA 0.583 4.923 4.340 -0.000 0.000 0.261 34 Q C -0.659 175.284 176.000 -0.095 0.000 0.960 34 Q CA -0.494 55.267 55.803 -0.069 0.000 0.882 34 Q CB 2.732 31.420 28.738 -0.083 0.000 1.275 34 Q HN 0.672 nan 8.270 nan 0.000 0.445 35 I N 2.052 122.557 120.570 -0.108 0.000 2.396 35 I HA 0.205 4.375 4.170 -0.000 0.000 0.289 35 I C 0.077 176.079 176.117 -0.193 0.000 1.056 35 I CA -0.348 60.873 61.300 -0.131 0.000 1.365 35 I CB 0.778 38.719 38.000 -0.098 0.000 1.407 35 I HN 0.138 nan 8.210 nan 0.000 0.509 36 V N 5.456 125.182 119.914 -0.312 0.000 2.960 36 V HA 0.659 4.779 4.120 -0.000 0.000 0.315 36 V C -0.463 175.321 176.094 -0.516 0.000 1.087 36 V CA -0.232 61.808 62.300 -0.433 0.000 0.982 36 V CB 2.524 34.013 31.823 -0.557 0.000 1.039 36 V HN 0.757 nan 8.190 nan 0.000 0.437 37 S N 1.092 116.572 115.700 -0.366 0.000 2.533 37 S HA 0.696 5.166 4.470 -0.000 0.000 0.271 37 S C -0.458 174.108 174.600 -0.056 0.000 1.143 37 S CA 0.050 58.140 58.200 -0.184 0.000 0.891 37 S CB 1.926 65.075 63.200 -0.086 0.000 1.105 37 S HN 1.144 nan 8.310 nan 0.000 0.468 38 T N 0.614 115.226 114.554 0.097 0.000 2.892 38 T HA 0.750 5.100 4.350 -0.000 0.000 0.280 38 T C 1.208 175.948 174.700 0.066 0.000 1.004 38 T CA -0.090 62.072 62.100 0.102 0.000 0.950 38 T CB 0.698 69.674 68.868 0.181 0.000 1.309 38 T HN 0.861 nan 8.240 nan 0.000 0.592 39 A N -0.085 122.766 122.820 0.052 0.000 2.238 39 A HA 0.221 4.541 4.320 -0.000 0.000 0.208 39 A C 2.078 179.689 177.584 0.044 0.000 1.177 39 A CA 1.116 53.174 52.037 0.036 0.000 0.804 39 A CB -1.143 17.871 19.000 0.023 0.000 0.823 39 A HN 1.011 nan 8.150 nan 0.000 0.482 40 T N -3.326 111.266 114.554 0.064 0.000 2.978 40 T HA 0.290 4.640 4.350 -0.000 0.000 0.248 40 T C 0.480 175.227 174.700 0.079 0.000 1.018 40 T CA 0.439 62.574 62.100 0.058 0.000 1.026 40 T CB -0.100 68.794 68.868 0.044 0.000 1.032 40 T HN 0.645 nan 8.240 nan 0.000 0.485 41 Q N -0.318 119.562 119.800 0.133 0.000 2.575 41 Q HA 0.591 4.931 4.340 -0.000 0.000 0.290 41 Q C -1.678 174.501 176.000 0.298 0.000 0.963 41 Q CA -1.041 54.869 55.803 0.178 0.000 0.783 41 Q CB 1.509 30.334 28.738 0.145 0.000 1.467 41 Q HN 0.006 nan 8.270 nan 0.000 0.402 42 T N 0.869 115.598 114.554 0.292 0.000 2.861 42 T HA 0.814 5.164 4.350 -0.000 0.000 0.287 42 T C -1.384 173.542 174.700 0.377 0.000 1.003 42 T CA -0.308 61.928 62.100 0.227 0.000 0.977 42 T CB 0.730 69.633 68.868 0.058 0.000 0.996 42 T HN 0.527 nan 8.240 nan 0.000 0.448 43 F N 2.415 122.380 119.950 0.025 0.000 3.262 43 F HA 0.781 5.308 4.527 -0.000 0.000 0.327 43 F C -1.965 173.855 175.800 0.034 0.000 1.206 43 F CA -1.512 56.511 58.000 0.038 0.000 0.930 43 F CB 0.573 39.610 39.000 0.061 0.000 1.513 43 F HN 0.424 nan 8.300 nan 0.000 0.519 44 L N 0.924 122.249 121.223 0.170 0.000 2.303 44 L HA 0.927 5.267 4.340 -0.000 0.000 0.266 44 L C -0.808 176.145 176.870 0.139 0.000 1.011 44 L CA -1.345 53.530 54.840 0.059 0.000 0.818 44 L CB 1.885 44.002 42.059 0.098 0.000 1.326 44 L HN 0.947 nan 8.230 nan 0.000 0.435 45 A N 0.362 123.240 122.820 0.096 0.000 2.402 45 A HA 0.705 5.025 4.320 -0.000 0.000 0.291 45 A C -0.753 176.926 177.584 0.159 0.000 1.051 45 A CA -0.403 51.749 52.037 0.193 0.000 0.716 45 A CB 1.506 20.630 19.000 0.207 0.000 1.223 45 A HN 0.586 nan 8.150 nan 0.000 0.425 46 T N 1.407 116.087 114.554 0.210 0.000 2.795 46 T HA 0.381 4.731 4.350 -0.000 0.000 0.282 46 T C -0.211 174.626 174.700 0.228 0.000 0.980 46 T CA -0.189 62.016 62.100 0.176 0.000 1.012 46 T CB 0.697 69.659 68.868 0.156 0.000 0.936 46 T HN 0.653 nan 8.240 nan 0.000 0.457 47 C N 4.793 124.187 119.300 0.156 0.000 2.322 47 C HA 0.489 4.949 4.460 -0.000 0.000 0.343 47 C C 0.404 175.500 174.990 0.177 0.000 1.190 47 C CA -0.851 58.262 59.018 0.158 0.000 1.704 47 C CB -2.041 25.749 27.740 0.082 0.000 2.293 47 C HN 0.715 nan 8.230 nan 0.000 0.523 48 I N 4.213 124.960 120.570 0.294 0.000 2.418 48 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 48 I C -0.335 175.933 176.117 0.252 0.000 1.008 48 I CA -0.287 61.154 61.300 0.236 0.000 1.104 48 I CB 1.156 39.284 38.000 0.214 0.000 1.264 48 I HN 0.566 nan 8.210 nan 0.000 0.438 49 N N 5.235 124.027 118.700 0.152 0.000 2.671 49 N HA -0.186 4.554 4.740 -0.000 0.000 0.261 49 N C 0.935 176.526 175.510 0.134 0.000 1.053 49 N CA 1.336 54.467 53.050 0.134 0.000 0.732 49 N CB -0.796 37.778 38.487 0.145 0.000 0.887 49 N HN 1.162 nan 8.380 nan 0.000 0.546 50 G N -2.735 106.123 108.800 0.097 0.000 2.228 50 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.270 50 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.270 50 G C 0.113 175.047 174.900 0.056 0.000 0.976 50 G CA 0.709 45.852 45.100 0.072 0.000 0.636 50 G HN 0.655 nan 8.290 nan 0.000 0.542 51 V N 0.147 120.097 119.914 0.060 0.000 2.555 51 V HA 0.561 4.681 4.120 -0.000 0.000 0.302 51 V C 0.577 176.598 176.094 -0.121 0.000 1.038 51 V CA -0.506 61.732 62.300 -0.104 0.000 0.887 51 V CB 1.858 33.494 31.823 -0.311 0.000 0.991 51 V HN 0.542 nan 8.190 nan 0.000 0.434 52 C N 6.276 125.520 119.300 -0.092 0.000 2.192 52 C HA 0.520 4.980 4.460 -0.000 0.000 0.337 52 C C -0.282 174.759 174.990 0.085 0.000 1.103 52 C CA -0.952 58.118 59.018 0.088 0.000 1.581 52 C CB -1.547 26.304 27.740 0.185 0.000 2.070 52 C HN 0.813 nan 8.230 nan 0.000 0.485 53 W N 4.022 125.422 121.300 0.167 0.000 2.381 53 W HA 0.588 5.248 4.660 0.000 0.000 0.329 53 W C 0.782 177.388 176.519 0.144 0.000 1.157 53 W CA 0.023 57.431 57.345 0.105 0.000 1.240 53 W CB 1.347 30.839 29.460 0.053 0.000 1.199 53 W HN 0.605 nan 8.180 nan 0.000 0.579 54 T N 0.310 115.092 114.554 0.381 0.000 2.739 54 T HA 0.330 4.680 4.350 -0.000 0.000 0.303 54 T C -1.530 173.281 174.700 0.185 0.000 1.389 54 T CA -0.709 61.584 62.100 0.322 0.000 1.001 54 T CB 1.049 70.207 68.868 0.483 0.000 1.436 54 T HN 0.158 nan 8.240 nan 0.000 0.500 55 V N 3.335 123.302 119.914 0.088 0.000 2.555 55 V HA 0.290 4.410 4.120 -0.000 0.000 0.286 55 V C 0.869 176.849 176.094 -0.191 0.000 1.044 55 V CA 0.019 62.213 62.300 -0.177 0.000 1.026 55 V CB 0.797 32.308 31.823 -0.521 0.000 0.981 55 V HN 0.934 nan 8.190 nan 0.000 0.480 56 Y N 6.076 126.242 120.300 -0.224 0.000 2.224 56 Y HA -0.238 4.311 4.550 -0.000 0.000 0.289 56 Y C 2.270 178.090 175.900 -0.134 0.000 1.146 56 Y CA 2.439 60.460 58.100 -0.132 0.000 1.182 56 Y CB -0.190 38.227 38.460 -0.071 0.000 0.983 56 Y HN 0.908 nan 8.280 nan 0.000 0.524 57 H N -2.508 116.551 119.070 -0.019 0.000 2.567 57 H HA 0.098 4.654 4.556 -0.000 0.000 0.276 57 H C 1.596 176.732 175.328 -0.320 0.000 1.016 57 H CA 0.707 56.675 56.048 -0.133 0.000 1.186 57 H CB -0.175 29.540 29.762 -0.078 0.000 1.351 57 H HN 0.486 nan 8.280 nan 0.000 0.605 58 G N 0.175 108.698 108.800 -0.463 0.000 2.881 58 G HA2 0.206 4.166 3.960 -0.000 0.000 0.198 58 G HA3 0.206 4.166 3.960 -0.000 0.000 0.198 58 G C 1.655 176.301 174.900 -0.424 0.000 1.081 58 G CA 0.335 44.890 45.100 -0.907 0.000 0.787 58 G HN 0.448 nan 8.290 nan 0.000 0.622 59 A N 0.047 122.816 122.820 -0.086 0.000 2.081 59 A HA 0.503 4.823 4.320 -0.000 0.000 0.214 59 A C 2.000 179.560 177.584 -0.040 0.000 1.158 59 A CA 1.501 53.684 52.037 0.244 0.000 0.724 59 A CB -0.715 18.577 19.000 0.487 0.000 0.826 59 A HN 1.700 nan 8.150 nan 0.000 0.463 60 G N -0.316 108.235 108.800 -0.414 0.000 2.611 60 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.301 60 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.301 60 G C 0.897 175.522 174.900 -0.458 0.000 1.233 60 G CA 1.824 46.507 45.100 -0.695 0.000 0.993 60 G HN 1.377 nan 8.290 nan 0.000 0.553 61 T N -1.259 113.204 114.554 -0.153 0.000 3.129 61 T HA 0.482 4.832 4.350 -0.000 0.000 0.267 61 T C 0.991 175.742 174.700 0.085 0.000 1.018 61 T CA 0.495 62.604 62.100 0.015 0.000 0.903 61 T CB 0.152 69.062 68.868 0.070 0.000 1.067 61 T HN 0.751 nan 8.240 nan 0.000 0.549 62 R N 2.379 122.949 120.500 0.117 0.000 2.861 62 R HA 0.323 4.663 4.340 -0.000 0.000 0.268 62 R C 0.456 176.950 176.300 0.324 0.000 1.027 62 R CA 0.367 56.573 56.100 0.177 0.000 1.163 62 R CB 0.058 30.459 30.300 0.169 0.000 1.060 62 R HN 0.466 nan 8.270 nan 0.000 0.483 63 T N -0.997 113.688 114.554 0.219 0.000 2.922 63 T HA 0.433 4.783 4.350 -0.000 0.000 0.285 63 T C 0.356 175.044 174.700 -0.019 0.000 1.005 63 T CA -0.859 61.372 62.100 0.219 0.000 1.061 63 T CB 1.108 70.029 68.868 0.088 0.000 1.007 63 T HN 0.470 nan 8.240 nan 0.000 0.502 64 I N 1.870 122.217 120.570 -0.372 0.000 2.365 64 I HA 0.541 4.711 4.170 -0.000 0.000 0.291 64 I C 0.531 176.428 176.117 -0.367 0.000 1.004 64 I CA -0.847 60.017 61.300 -0.727 0.000 1.311 64 I CB 0.693 37.800 38.000 -1.490 0.000 1.401 64 I HN 0.963 nan 8.210 nan 0.000 0.491 65 A N 5.931 128.580 122.820 -0.286 0.000 2.450 65 A HA 0.502 4.822 4.320 -0.000 0.000 0.255 65 A C 0.022 177.500 177.584 -0.176 0.000 1.096 65 A CA 0.247 52.176 52.037 -0.180 0.000 0.778 65 A CB 0.093 19.007 19.000 -0.143 0.000 1.031 65 A HN 0.805 nan 8.150 nan 0.000 0.494 66 S N 1.738 117.363 115.700 -0.125 0.000 2.697 66 S HA 0.719 5.189 4.470 -0.000 0.000 0.289 66 S C -2.590 171.967 174.600 -0.073 0.000 1.149 66 S CA -1.179 56.958 58.200 -0.105 0.000 0.850 66 S CB 1.420 64.562 63.200 -0.098 0.000 1.151 66 S HN 0.214 nan 8.310 nan 0.000 0.491 67 P HA 0.031 nan 4.420 nan 0.000 0.219 67 P C 0.331 177.608 177.300 -0.038 0.000 1.146 67 P CA 1.193 64.265 63.100 -0.045 0.000 0.808 67 P CB 0.004 31.680 31.700 -0.039 0.000 0.779 68 K N -0.617 119.760 120.400 -0.039 0.000 2.500 68 K HA 0.376 4.696 4.320 -0.000 0.000 0.206 68 K C 0.810 177.391 176.600 -0.032 0.000 1.034 68 K CA 0.078 56.346 56.287 -0.031 0.000 1.179 68 K CB 0.025 32.509 32.500 -0.027 0.000 0.884 68 K HN 0.120 nan 8.250 nan 0.000 0.493 69 G N 1.913 110.689 108.800 -0.039 0.000 2.627 69 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.214 69 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.214 69 G C -2.934 171.937 174.900 -0.049 0.000 1.331 69 G CA -1.253 43.824 45.100 -0.039 0.000 0.891 69 G HN -0.035 nan 8.290 nan 0.000 0.539 70 P HA 0.443 nan 4.420 nan 0.000 0.269 70 P C -0.249 177.035 177.300 -0.027 0.000 1.209 70 P CA -0.266 62.809 63.100 -0.043 0.000 0.776 70 P CB 1.191 32.880 31.700 -0.019 0.000 0.876 71 V N 5.051 124.947 119.914 -0.030 0.000 2.487 71 V HA 0.317 4.437 4.120 -0.000 0.000 0.298 71 V C 0.491 176.664 176.094 0.132 0.000 1.028 71 V CA -0.623 61.690 62.300 0.021 0.000 0.860 71 V CB 1.372 33.190 31.823 -0.008 0.000 0.991 71 V HN 0.416 nan 8.190 nan 0.000 0.427 72 I N 3.500 124.140 120.570 0.117 0.000 2.823 72 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 72 I C 0.765 176.981 176.117 0.165 0.000 1.091 72 I CA -0.255 61.126 61.300 0.134 0.000 1.365 72 I CB 0.579 38.607 38.000 0.046 0.000 1.427 72 I HN 0.611 nan 8.210 nan 0.000 0.583 73 Q N 3.863 123.701 119.800 0.064 0.000 2.373 73 Q HA 0.144 4.484 4.340 -0.000 0.000 0.255 73 Q C 0.501 176.359 176.000 -0.238 0.000 0.980 73 Q CA 0.043 55.726 55.803 -0.199 0.000 0.882 73 Q CB 1.139 29.657 28.738 -0.368 0.000 1.249 73 Q HN 0.627 nan 8.270 nan 0.000 0.438 74 M N 0.601 119.967 119.600 -0.391 0.000 2.357 74 M HA 0.036 4.516 4.480 -0.000 0.000 0.266 74 M C -0.481 175.263 176.300 -0.927 0.000 1.095 74 M CA 1.158 56.053 55.300 -0.675 0.000 1.156 74 M CB 0.541 32.614 32.600 -0.878 0.000 1.365 74 M HN 0.530 nan 8.290 nan 0.000 0.447 75 Y N -1.256 118.907 120.300 -0.228 0.000 2.553 75 Y HA 0.466 5.016 4.550 -0.000 0.000 0.347 75 Y C -0.541 175.296 175.900 -0.104 0.000 1.019 75 Y CA -1.270 56.761 58.100 -0.115 0.000 1.032 75 Y CB 1.749 40.192 38.460 -0.028 0.000 1.284 75 Y HN -0.272 nan 8.280 nan 0.000 0.466 76 T N 2.143 116.775 114.554 0.130 0.000 3.109 76 T HA 0.270 4.620 4.350 -0.000 0.000 0.311 76 T C -1.480 173.241 174.700 0.035 0.000 1.011 76 T CA -0.926 61.223 62.100 0.082 0.000 1.026 76 T CB 0.926 69.833 68.868 0.064 0.000 1.047 76 T HN 0.535 nan 8.240 nan 0.000 0.448 77 N N 3.147 121.832 118.700 -0.025 0.000 2.727 77 N HA 0.205 4.945 4.740 -0.000 0.000 0.252 77 N C 1.041 176.380 175.510 -0.284 0.000 1.283 77 N CA -0.405 52.582 53.050 -0.106 0.000 0.782 77 N CB 0.778 39.249 38.487 -0.026 0.000 1.199 77 N HN 0.298 nan 8.380 nan 0.000 0.520 78 V N 1.910 121.510 119.914 -0.523 0.000 2.278 78 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 78 V C 1.372 177.248 176.094 -0.364 0.000 1.062 78 V CA 2.212 64.036 62.300 -0.793 0.000 1.038 78 V CB -0.374 31.062 31.823 -0.645 0.000 0.646 78 V HN 0.537 nan 8.190 nan 0.000 0.447 79 D N -0.735 119.533 120.400 -0.221 0.000 2.117 79 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 79 D C 2.266 178.503 176.300 -0.104 0.000 0.987 79 D CA 1.117 55.038 54.000 -0.131 0.000 0.829 79 D CB -0.136 40.606 40.800 -0.097 0.000 0.961 79 D HN 0.502 nan 8.370 nan 0.000 0.460 80 Q N -0.156 119.581 119.800 -0.105 0.000 2.403 80 Q HA 0.001 4.341 4.340 -0.000 0.000 0.203 80 Q C -0.210 175.751 176.000 -0.065 0.000 0.932 80 Q CA 0.149 55.902 55.803 -0.083 0.000 0.945 80 Q CB 0.620 29.307 28.738 -0.086 0.000 1.045 80 Q HN 0.112 nan 8.270 nan 0.000 0.511 81 D N -0.060 120.299 120.400 -0.069 0.000 2.870 81 D HA -0.170 4.470 4.640 -0.000 0.000 0.228 81 D C -1.246 175.075 176.300 0.034 0.000 1.147 81 D CA 0.649 54.650 54.000 0.000 0.000 0.757 81 D CB -1.029 39.784 40.800 0.022 0.000 1.091 81 D HN 0.215 nan 8.370 nan 0.000 0.429 82 L N -0.741 120.510 121.223 0.046 0.000 2.319 82 L HA 0.826 5.166 4.340 -0.000 0.000 0.267 82 L C 0.207 177.201 176.870 0.206 0.000 1.011 82 L CA -1.056 53.862 54.840 0.131 0.000 0.818 82 L CB 2.151 44.271 42.059 0.102 0.000 1.316 82 L HN 0.010 nan 8.230 nan 0.000 0.432 83 V N -1.222 118.820 119.914 0.213 0.000 3.120 83 V HA 1.019 5.139 4.120 -0.000 0.000 0.303 83 V C -0.882 175.089 176.094 -0.204 0.000 1.238 83 V CA -0.280 62.004 62.300 -0.027 0.000 1.008 83 V CB 1.795 33.473 31.823 -0.242 0.000 1.064 83 V HN 0.803 nan 8.190 nan 0.000 0.434 84 G N 2.008 110.473 108.800 -0.558 0.000 2.733 84 G HA2 0.682 4.642 3.960 -0.000 0.000 0.297 84 G HA3 0.682 4.642 3.960 -0.000 0.000 0.297 84 G C -1.762 172.732 174.900 -0.676 0.000 1.422 84 G CA -0.597 44.029 45.100 -0.789 0.000 0.942 84 G HN 0.806 nan 8.290 nan 0.000 0.510 85 W N 0.118 121.264 121.300 -0.256 0.000 2.882 85 W HA 0.440 5.100 4.660 -0.000 0.000 0.345 85 W C -2.454 173.949 176.519 -0.193 0.000 1.125 85 W CA -2.017 55.218 57.345 -0.184 0.000 1.167 85 W CB 1.973 31.363 29.460 -0.116 0.000 1.431 85 W HN 0.267 nan 8.180 nan 0.000 0.543 86 P HA 0.072 nan 4.420 nan 0.000 0.268 86 P C -0.183 177.139 177.300 0.037 0.000 1.204 86 P CA 0.305 63.415 63.100 0.017 0.000 0.768 86 P CB 0.391 32.094 31.700 0.005 0.000 0.842 87 A N 5.900 128.732 122.820 0.020 0.000 2.567 87 A HA 0.187 4.507 4.320 -0.000 0.000 0.240 87 A C -1.840 175.746 177.584 0.004 0.000 1.053 87 A CA -0.582 51.468 52.037 0.023 0.000 0.755 87 A CB -1.373 17.643 19.000 0.028 0.000 0.978 87 A HN 0.436 nan 8.150 nan 0.000 0.507 88 P HA 0.091 nan 4.420 nan 0.000 0.267 88 P C -0.332 176.953 177.300 -0.024 0.000 1.201 88 P CA 0.133 63.211 63.100 -0.036 0.000 0.775 88 P CB 0.366 32.031 31.700 -0.058 0.000 0.854 89 Q N 0.995 120.779 119.800 -0.027 0.000 2.296 89 Q HA 0.425 4.765 4.340 -0.000 0.000 0.263 89 Q C 1.146 177.134 176.000 -0.020 0.000 1.026 89 Q CA 1.590 57.382 55.803 -0.019 0.000 0.912 89 Q CB -0.379 28.348 28.738 -0.019 0.000 1.198 89 Q HN 0.708 nan 8.270 nan 0.000 0.407 90 G N 1.596 110.388 108.800 -0.013 0.000 2.428 90 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.199 90 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.199 90 G C 0.176 175.069 174.900 -0.012 0.000 1.005 90 G CA -0.001 45.092 45.100 -0.013 0.000 0.671 90 G HN 0.812 nan 8.290 nan 0.000 0.485 91 S N 0.237 115.929 115.700 -0.013 0.000 2.608 91 S HA 0.712 5.182 4.470 -0.000 0.000 0.261 91 S C 0.151 174.748 174.600 -0.005 0.000 1.314 91 S CA 0.011 58.203 58.200 -0.012 0.000 0.992 91 S CB 1.573 64.768 63.200 -0.009 0.000 0.935 91 S HN 0.570 nan 8.310 nan 0.000 0.564 92 R N 0.403 120.898 120.500 -0.007 0.000 2.534 92 R HA 0.527 4.867 4.340 -0.000 0.000 0.301 92 R C -0.807 175.494 176.300 0.002 0.000 0.961 92 R CA -0.390 55.707 56.100 -0.005 0.000 0.871 92 R CB 2.119 32.410 30.300 -0.016 0.000 1.170 92 R HN 0.693 nan 8.270 nan 0.000 0.446 93 S N 2.654 118.362 115.700 0.013 0.000 2.617 93 S HA 0.457 4.927 4.470 -0.000 0.000 0.283 93 S C 0.101 174.704 174.600 0.006 0.000 1.189 93 S CA -0.730 57.488 58.200 0.030 0.000 1.036 93 S CB 1.005 64.237 63.200 0.054 0.000 1.014 93 S HN 0.323 nan 8.310 nan 0.000 0.522 94 L N 1.685 122.916 121.223 0.014 0.000 2.431 94 L HA 0.530 4.870 4.340 -0.000 0.000 0.260 94 L C 0.393 177.258 176.870 -0.010 0.000 1.098 94 L CA -0.598 54.222 54.840 -0.033 0.000 0.800 94 L CB 1.044 43.090 42.059 -0.020 0.000 1.210 94 L HN 0.674 nan 8.230 nan 0.000 0.465 95 T N -1.333 113.189 114.554 -0.052 0.000 2.841 95 T HA 0.472 4.822 4.350 -0.000 0.000 0.283 95 T C -2.669 172.106 174.700 0.124 0.000 1.000 95 T CA -2.229 59.899 62.100 0.047 0.000 0.977 95 T CB 1.571 70.489 68.868 0.084 0.000 0.979 95 T HN 0.186 nan 8.240 nan 0.000 0.446 96 P HA 0.108 nan 4.420 nan 0.000 0.266 96 P C 0.055 177.433 177.300 0.131 0.000 1.193 96 P CA -0.544 62.608 63.100 0.087 0.000 0.770 96 P CB 0.293 32.018 31.700 0.042 0.000 0.836 97 C N 3.293 122.646 119.300 0.089 0.000 2.593 97 C HA 0.377 4.837 4.460 -0.000 0.000 0.409 97 C C 0.595 175.577 174.990 -0.012 0.000 1.304 97 C CA 0.461 59.504 59.018 0.041 0.000 2.007 97 C CB -1.141 26.618 27.740 0.031 0.000 2.614 97 C HN 0.718 nan 8.230 nan 0.000 0.585 98 T N 1.827 116.339 114.554 -0.070 0.000 3.542 98 T HA 0.364 4.714 4.350 -0.000 0.000 0.276 98 T C 0.104 174.762 174.700 -0.070 0.000 1.412 98 T CA -0.070 61.996 62.100 -0.056 0.000 1.664 98 T CB -0.458 68.378 68.868 -0.052 0.000 0.863 98 T HN 1.139 nan 8.240 nan 0.000 0.661 99 C N -1.914 117.355 119.300 -0.052 0.000 4.723 99 C HA 0.664 5.124 4.460 -0.000 0.000 0.390 99 C C 1.771 176.746 174.990 -0.024 0.000 1.782 99 C CA 0.054 59.045 59.018 -0.044 0.000 1.895 99 C CB -0.627 27.077 27.740 -0.061 0.000 2.881 99 C HN 1.337 nan 8.230 nan 0.000 0.600 100 G N 2.631 111.420 108.800 -0.017 0.000 2.305 100 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.287 100 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.287 100 G C -0.072 174.824 174.900 -0.006 0.000 1.036 100 G CA 0.685 45.781 45.100 -0.006 0.000 0.887 100 G HN 0.992 nan 8.290 nan 0.000 0.505 101 S N -0.081 115.612 115.700 -0.011 0.000 2.549 101 S HA 0.423 4.893 4.470 -0.000 0.000 0.279 101 S C 1.569 176.154 174.600 -0.025 0.000 1.321 101 S CA 0.161 58.354 58.200 -0.012 0.000 1.054 101 S CB 1.480 64.679 63.200 -0.001 0.000 0.899 101 S HN 1.078 nan 8.310 nan 0.000 0.497 102 S N 0.530 116.215 115.700 -0.026 0.000 2.562 102 S HA 0.052 4.522 4.470 -0.000 0.000 0.221 102 S C -0.275 174.274 174.600 -0.085 0.000 0.975 102 S CA -0.133 58.046 58.200 -0.034 0.000 0.918 102 S CB -0.245 62.946 63.200 -0.016 0.000 0.772 102 S HN 0.615 nan 8.310 nan 0.000 0.531 103 D N 2.082 122.416 120.400 -0.110 0.000 2.441 103 D HA 0.464 5.104 4.640 -0.000 0.000 0.221 103 D C -0.466 175.577 176.300 -0.429 0.000 1.156 103 D CA -0.089 53.774 54.000 -0.229 0.000 0.896 103 D CB 0.627 41.363 40.800 -0.106 0.000 1.028 103 D HN 0.322 nan 8.370 nan 0.000 0.509 104 L N 1.801 122.712 121.223 -0.520 0.000 2.352 104 L HA 0.532 4.872 4.340 -0.000 0.000 0.269 104 L C -0.732 175.619 176.870 -0.865 0.000 1.034 104 L CA -1.076 53.446 54.840 -0.531 0.000 0.806 104 L CB 0.861 42.707 42.059 -0.354 0.000 1.244 104 L HN 0.259 nan 8.230 nan 0.000 0.447 105 Y N 1.519 121.775 120.300 -0.072 0.000 2.327 105 Y HA 0.380 4.930 4.550 -0.000 0.000 0.325 105 Y C -0.395 175.463 175.900 -0.069 0.000 0.999 105 Y CA -0.715 57.352 58.100 -0.054 0.000 1.195 105 Y CB 1.785 40.227 38.460 -0.030 0.000 1.132 105 Y HN 0.280 nan 8.280 nan 0.000 0.455 106 L N 4.492 125.726 121.223 0.017 0.000 2.305 106 L HA 0.631 4.971 4.340 -0.000 0.000 0.281 106 L C -0.868 176.010 176.870 0.013 0.000 1.085 106 L CA -0.384 54.435 54.840 -0.036 0.000 0.813 106 L CB 0.871 42.846 42.059 -0.141 0.000 1.157 106 L HN 0.405 nan 8.230 nan 0.000 0.436 107 V N 4.756 124.675 119.914 0.007 0.000 2.350 107 V HA 0.399 4.519 4.120 -0.000 0.000 0.276 107 V C 0.566 176.656 176.094 -0.006 0.000 1.028 107 V CA -0.263 62.049 62.300 0.019 0.000 0.860 107 V CB 1.009 32.841 31.823 0.015 0.000 0.990 107 V HN 0.966 nan 8.190 nan 0.000 0.453 108 T N 2.257 116.809 114.554 -0.002 0.000 2.847 108 T HA 0.266 4.616 4.350 -0.000 0.000 0.279 108 T C 1.218 175.839 174.700 -0.131 0.000 0.984 108 T CA -0.508 61.545 62.100 -0.078 0.000 0.988 108 T CB 0.820 69.641 68.868 -0.077 0.000 1.040 108 T HN 0.734 nan 8.240 nan 0.000 0.528 109 R N 0.177 120.499 120.500 -0.297 0.000 2.328 109 R HA -0.083 4.257 4.340 -0.000 0.000 0.207 109 R C 0.681 176.748 176.300 -0.389 0.000 1.056 109 R CA 1.018 56.916 56.100 -0.336 0.000 1.016 109 R CB -0.515 29.559 30.300 -0.376 0.000 0.872 109 R HN 0.757 nan 8.270 nan 0.000 0.471 110 H N 0.217 119.270 119.070 -0.028 0.000 2.551 110 H HA 0.289 4.845 4.556 -0.000 0.000 0.271 110 H C 0.820 176.183 175.328 0.057 0.000 0.984 110 H CA 0.436 56.499 56.048 0.025 0.000 1.164 110 H CB 0.880 30.677 29.762 0.060 0.000 1.437 110 H HN 0.380 nan 8.280 nan 0.000 0.550 111 A N 1.289 124.161 122.820 0.088 0.000 2.930 111 A HA -0.176 4.144 4.320 -0.000 0.000 0.273 111 A C -0.674 176.978 177.584 0.114 0.000 1.435 111 A CA 0.736 52.820 52.037 0.078 0.000 0.780 111 A CB -1.849 17.203 19.000 0.087 0.000 1.034 111 A HN 0.347 nan 8.150 nan 0.000 0.562 112 D N -0.321 120.174 120.400 0.157 0.000 2.192 112 D HA 0.497 5.137 4.640 -0.000 0.000 0.246 112 D C 0.073 176.453 176.300 0.133 0.000 1.042 112 D CA 0.410 54.512 54.000 0.170 0.000 0.847 112 D CB 2.046 43.019 40.800 0.289 0.000 1.186 112 D HN 0.881 nan 8.370 nan 0.000 0.461 113 V N 2.631 122.603 119.914 0.096 0.000 2.357 113 V HA 0.531 4.651 4.120 -0.000 0.000 0.284 113 V C -0.254 175.911 176.094 0.118 0.000 1.018 113 V CA -0.671 61.686 62.300 0.094 0.000 0.841 113 V CB 0.609 32.468 31.823 0.061 0.000 0.991 113 V HN 0.485 nan 8.190 nan 0.000 0.437 114 I N 5.287 125.932 120.570 0.124 0.000 2.377 114 I HA 0.724 4.894 4.170 -0.000 0.000 0.293 114 I C -2.493 173.692 176.117 0.114 0.000 0.987 114 I CA -2.591 58.773 61.300 0.107 0.000 1.185 114 I CB 2.219 40.265 38.000 0.076 0.000 1.341 114 I HN 0.400 nan 8.210 nan 0.000 0.455 115 P HA 0.115 nan 4.420 nan 0.000 0.268 115 P C -0.737 176.514 177.300 -0.082 0.000 1.205 115 P CA -0.002 63.112 63.100 0.024 0.000 0.771 115 P CB 1.651 33.411 31.700 0.099 0.000 0.858 116 V N 4.023 123.816 119.914 -0.201 0.000 2.686 116 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 116 V C 0.191 176.190 176.094 -0.157 0.000 1.065 116 V CA -0.771 61.446 62.300 -0.138 0.000 0.894 116 V CB 2.110 33.852 31.823 -0.134 0.000 1.004 116 V HN 0.448 nan 8.190 nan 0.000 0.424 117 R N 3.181 123.636 120.500 -0.074 0.000 2.198 117 R HA 0.466 4.806 4.340 -0.000 0.000 0.339 117 R C -0.101 176.197 176.300 -0.003 0.000 1.020 117 R CA -0.628 55.439 56.100 -0.055 0.000 0.864 117 R CB 0.399 30.682 30.300 -0.029 0.000 1.105 117 R HN 0.723 nan 8.270 nan 0.000 0.463 118 R N 2.817 123.317 120.500 0.000 0.000 2.502 118 R HA 0.024 4.364 4.340 -0.000 0.000 0.292 118 R C -0.059 176.281 176.300 0.066 0.000 0.998 118 R CA 0.646 56.795 56.100 0.082 0.000 1.056 118 R CB 0.521 30.867 30.300 0.078 0.000 0.939 118 R HN 0.564 nan 8.270 nan 0.000 0.411 119 R N 2.624 123.174 120.500 0.083 0.000 2.476 119 R HA 0.320 4.660 4.340 -0.000 0.000 0.276 119 R C 0.054 176.370 176.300 0.027 0.000 0.941 119 R CA 0.418 56.544 56.100 0.043 0.000 1.088 119 R CB 1.359 31.680 30.300 0.036 0.000 1.216 119 R HN 0.835 nan 8.270 nan 0.000 0.533 120 G N 0.460 109.282 108.800 0.035 0.000 2.342 120 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.297 120 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.297 120 G C -0.290 174.589 174.900 -0.035 0.000 1.313 120 G CA -0.068 45.025 45.100 -0.011 0.000 0.830 120 G HN -0.031 nan 8.290 nan 0.000 0.506 121 D N -0.954 119.393 120.400 -0.088 0.000 2.182 121 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 121 D C 1.639 177.693 176.300 -0.409 0.000 0.986 121 D CA 2.075 55.998 54.000 -0.128 0.000 0.847 121 D CB -0.130 40.605 40.800 -0.109 0.000 0.942 121 D HN 0.842 nan 8.370 nan 0.000 0.467 122 S N -1.576 113.779 115.700 -0.574 0.000 2.843 122 S HA 0.371 4.841 4.470 -0.000 0.000 0.249 122 S C 0.301 174.364 174.600 -0.894 0.000 1.047 122 S CA -0.890 56.652 58.200 -1.096 0.000 1.042 122 S CB 0.762 63.624 63.200 -0.562 0.000 0.936 122 S HN -0.025 nan 8.310 nan 0.000 0.531 123 R N 0.181 120.408 120.500 -0.454 0.000 2.740 123 R HA 0.820 5.160 4.340 -0.000 0.000 0.273 123 R C -0.597 175.863 176.300 0.267 0.000 0.998 123 R CA -0.236 55.859 56.100 -0.009 0.000 0.900 123 R CB 1.789 32.078 30.300 -0.018 0.000 1.223 123 R HN 0.380 nan 8.270 nan 0.000 0.466 124 G N 0.019 108.975 108.800 0.260 0.000 2.732 124 G HA2 0.368 4.328 3.960 -0.000 0.000 0.296 124 G HA3 0.368 4.328 3.960 -0.000 0.000 0.296 124 G C -1.340 173.628 174.900 0.113 0.000 1.448 124 G CA -0.502 44.711 45.100 0.187 0.000 0.911 124 G HN 0.471 nan 8.290 nan 0.000 0.528 125 S N 1.536 117.271 115.700 0.058 0.000 2.462 125 S HA 0.646 5.116 4.470 -0.000 0.000 0.294 125 S C -0.020 174.590 174.600 0.018 0.000 1.144 125 S CA -0.921 57.304 58.200 0.041 0.000 1.088 125 S CB 1.646 64.864 63.200 0.029 0.000 1.009 125 S HN 0.487 nan 8.310 nan 0.000 0.484 126 L N 3.412 124.648 121.223 0.021 0.000 2.462 126 L HA 0.164 4.504 4.340 -0.000 0.000 0.272 126 L C 1.386 178.257 176.870 0.002 0.000 1.166 126 L CA 0.064 54.908 54.840 0.006 0.000 0.880 126 L CB -0.388 41.679 42.059 0.014 0.000 1.142 126 L HN 0.865 nan 8.230 nan 0.000 0.473 127 L N 2.228 123.448 121.223 -0.005 0.000 2.275 127 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 127 L C 0.679 177.549 176.870 0.000 0.000 1.119 127 L CA 0.764 55.603 54.840 -0.001 0.000 0.790 127 L CB -0.255 41.804 42.059 0.001 0.000 0.919 127 L HN 0.784 nan 8.230 nan 0.000 0.443 128 S N -0.743 114.955 115.700 -0.003 0.000 2.389 128 S HA 0.399 4.869 4.470 -0.000 0.000 0.201 128 S C -2.412 172.178 174.600 -0.017 0.000 1.422 128 S CA -1.364 56.829 58.200 -0.012 0.000 1.216 128 S CB 0.638 63.826 63.200 -0.020 0.000 1.130 128 S HN -0.081 nan 8.310 nan 0.000 0.465 129 P HA 0.112 nan 4.420 nan 0.000 0.267 129 P C -0.487 176.808 177.300 -0.008 0.000 1.195 129 P CA 0.050 63.154 63.100 0.006 0.000 0.773 129 P CB 0.567 32.276 31.700 0.014 0.000 0.837 130 R N 1.451 121.959 120.500 0.014 0.000 2.808 130 R HA 0.491 4.831 4.340 -0.000 0.000 0.272 130 R C -2.451 173.889 176.300 0.067 0.000 0.995 130 R CA -2.249 53.852 56.100 0.001 0.000 0.917 130 R CB 1.685 31.953 30.300 -0.053 0.000 1.217 130 R HN 0.361 nan 8.270 nan 0.000 0.471 131 P HA -0.027 nan 4.420 nan 0.000 0.266 131 P C 0.517 177.909 177.300 0.153 0.000 1.195 131 P CA 0.219 63.376 63.100 0.095 0.000 0.768 131 P CB 0.802 32.552 31.700 0.083 0.000 0.838 132 I N 2.639 123.285 120.570 0.127 0.000 2.335 132 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 132 I C 2.049 178.257 176.117 0.152 0.000 1.129 132 I CA 1.999 63.385 61.300 0.143 0.000 1.402 132 I CB -0.101 37.965 38.000 0.111 0.000 1.069 132 I HN 0.381 nan 8.210 nan 0.000 0.424 133 S N -0.008 115.774 115.700 0.136 0.000 2.440 133 S HA -0.301 4.169 4.470 -0.000 0.000 0.238 133 S C 2.012 176.708 174.600 0.160 0.000 1.010 133 S CA 1.181 59.457 58.200 0.128 0.000 0.972 133 S CB -0.955 62.308 63.200 0.104 0.000 0.774 133 S HN 0.698 nan 8.310 nan 0.000 0.501 134 Y N 2.197 122.553 120.300 0.093 0.000 2.242 134 Y HA 0.191 4.741 4.550 -0.000 0.000 0.291 134 Y C 1.777 177.802 175.900 0.209 0.000 1.137 134 Y CA 1.101 59.267 58.100 0.110 0.000 1.181 134 Y CB -0.284 38.205 38.460 0.048 0.000 0.989 134 Y HN 0.239 nan 8.280 nan 0.000 0.527 135 L N 0.403 121.635 121.223 0.015 0.000 2.591 135 L HA 0.027 4.367 4.340 -0.000 0.000 0.228 135 L C 0.743 177.688 176.870 0.126 0.000 1.133 135 L CA 0.140 54.978 54.840 -0.004 0.000 0.880 135 L CB -0.318 41.814 42.059 0.121 0.000 1.033 135 L HN -0.090 nan 8.230 nan 0.000 0.450 136 K N 0.916 121.384 120.400 0.113 0.000 2.448 136 K HA 0.167 4.487 4.320 -0.000 0.000 0.278 136 K C 1.098 177.755 176.600 0.095 0.000 1.009 136 K CA 0.837 57.198 56.287 0.123 0.000 0.995 136 K CB 0.687 33.249 32.500 0.103 0.000 0.917 136 K HN 0.232 nan 8.250 nan 0.000 0.481 137 G N 1.626 110.504 108.800 0.129 0.000 2.179 137 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 137 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 137 G C 0.673 175.650 174.900 0.128 0.000 0.977 137 G CA 0.492 45.668 45.100 0.126 0.000 0.641 137 G HN 0.533 nan 8.290 nan 0.000 0.533 138 S N 0.288 116.099 115.700 0.184 0.000 2.577 138 S HA 0.384 4.854 4.470 -0.000 0.000 0.219 138 S C 1.148 176.020 174.600 0.453 0.000 0.962 138 S CA 0.441 58.782 58.200 0.234 0.000 0.921 138 S CB 0.390 63.664 63.200 0.122 0.000 0.789 138 S HN 0.536 nan 8.310 nan 0.000 0.497 139 S N 1.177 117.084 115.700 0.345 0.000 2.537 139 S HA 0.418 4.888 4.470 -0.000 0.000 0.286 139 S C 1.375 176.124 174.600 0.248 0.000 1.299 139 S CA 0.603 58.904 58.200 0.169 0.000 1.067 139 S CB 0.749 63.992 63.200 0.073 0.000 0.864 139 S HN 0.689 nan 8.310 nan 0.000 0.494 140 G N 2.431 111.348 108.800 0.194 0.000 2.213 140 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.236 140 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.236 140 G C 0.393 175.422 174.900 0.216 0.000 0.991 140 G CA -0.261 44.972 45.100 0.222 0.000 0.629 140 G HN 1.094 nan 8.290 nan 0.000 0.517 141 G N 0.943 109.886 108.800 0.238 0.000 2.606 141 G HA2 0.600 4.560 3.960 -0.000 0.000 0.252 141 G HA3 0.600 4.560 3.960 -0.000 0.000 0.252 141 G C -1.753 173.238 174.900 0.151 0.000 1.206 141 G CA -0.224 44.979 45.100 0.172 0.000 0.861 141 G HN 0.341 nan 8.290 nan 0.000 0.561 142 P HA 0.370 nan 4.420 nan 0.000 0.279 142 P C -1.064 176.241 177.300 0.009 0.000 1.252 142 P CA -0.582 62.548 63.100 0.050 0.000 0.811 142 P CB 1.845 33.566 31.700 0.035 0.000 1.035 143 L N 1.917 123.110 121.223 -0.050 0.000 2.342 143 L HA 0.317 4.657 4.340 -0.000 0.000 0.276 143 L C -0.284 176.529 176.870 -0.094 0.000 0.997 143 L CA -0.539 54.222 54.840 -0.132 0.000 0.838 143 L CB 1.145 42.993 42.059 -0.352 0.000 1.224 143 L HN 0.170 nan 8.230 nan 0.000 0.416 144 L N 2.281 123.500 121.223 -0.007 0.000 2.375 144 L HA 0.579 4.919 4.340 -0.000 0.000 0.268 144 L C 0.429 177.353 176.870 0.089 0.000 1.058 144 L CA -0.738 54.137 54.840 0.058 0.000 0.803 144 L CB 1.214 43.337 42.059 0.107 0.000 1.212 144 L HN 0.700 nan 8.230 nan 0.000 0.451 145 C N -0.156 119.212 119.300 0.113 0.000 2.345 145 C HA 0.520 4.980 4.460 -0.000 0.000 0.369 145 C C -1.195 173.940 174.990 0.242 0.000 1.273 145 C CA -1.401 57.684 59.018 0.113 0.000 2.310 145 C CB 0.838 28.615 27.740 0.062 0.000 2.219 145 C HN 0.729 nan 8.230 nan 0.000 0.587 146 P HA -0.020 nan 4.420 nan 0.000 0.224 146 P C 1.129 178.502 177.300 0.122 0.000 1.142 146 P CA 2.311 65.553 63.100 0.236 0.000 0.778 146 P CB -0.091 31.722 31.700 0.189 0.000 0.764 147 A N -1.295 121.611 122.820 0.143 0.000 2.238 147 A HA 0.483 4.803 4.320 -0.000 0.000 0.210 147 A C 1.506 179.271 177.584 0.302 0.000 1.179 147 A CA 0.619 52.767 52.037 0.184 0.000 0.827 147 A CB -0.852 18.211 19.000 0.106 0.000 0.856 147 A HN 0.212 nan 8.150 nan 0.000 0.488 148 G N -0.355 108.581 108.800 0.227 0.000 2.165 148 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.226 148 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.226 148 G C -0.204 174.705 174.900 0.015 0.000 1.035 148 G CA 0.163 45.324 45.100 0.101 0.000 0.744 148 G HN 0.725 nan 8.290 nan 0.000 0.501 149 H N -0.381 118.703 119.070 0.023 0.000 2.492 149 H HA 0.615 5.171 4.556 -0.000 0.000 0.345 149 H C 0.587 175.917 175.328 0.003 0.000 1.136 149 H CA -0.293 55.764 56.048 0.014 0.000 1.202 149 H CB 1.952 31.721 29.762 0.012 0.000 1.524 149 H HN 0.516 nan 8.280 nan 0.000 0.506 150 A N 2.542 125.410 122.820 0.081 0.000 2.491 150 A HA 0.157 4.477 4.320 -0.000 0.000 0.261 150 A C 0.945 178.539 177.584 0.018 0.000 1.101 150 A CA -0.218 51.837 52.037 0.031 0.000 0.772 150 A CB -0.019 18.989 19.000 0.014 0.000 1.043 150 A HN 0.552 nan 8.150 nan 0.000 0.501 151 V N 2.639 122.535 119.914 -0.030 0.000 3.263 151 V HA 0.415 4.535 4.120 -0.000 0.000 0.248 151 V C 1.291 177.357 176.094 -0.046 0.000 1.145 151 V CA 1.327 63.597 62.300 -0.050 0.000 1.107 151 V CB -0.323 31.427 31.823 -0.121 0.000 0.797 151 V HN 1.275 nan 8.190 nan 0.000 0.467 152 G N -0.549 108.199 108.800 -0.086 0.000 2.349 152 G HA2 0.505 4.465 3.960 -0.000 0.000 0.294 152 G HA3 0.505 4.465 3.960 -0.000 0.000 0.294 152 G C -2.516 172.393 174.900 0.015 0.000 1.380 152 G CA -0.568 44.543 45.100 0.020 0.000 0.811 152 G HN -0.107 nan 8.290 nan 0.000 0.519 153 L N 0.491 121.784 121.223 0.118 0.000 2.341 153 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 153 L C -0.246 176.774 176.870 0.250 0.000 1.005 153 L CA -0.991 53.932 54.840 0.138 0.000 0.818 153 L CB 1.372 43.483 42.059 0.086 0.000 1.259 153 L HN 0.547 nan 8.230 nan 0.000 0.418 154 F N 3.648 123.659 119.950 0.102 0.000 2.608 154 F HA 0.123 4.650 4.527 -0.000 0.000 0.380 154 F C 1.218 177.105 175.800 0.146 0.000 1.083 154 F CA 0.686 58.767 58.000 0.136 0.000 1.266 154 F CB 0.388 39.446 39.000 0.097 0.000 1.076 154 F HN 0.645 nan 8.300 nan 0.000 0.574 155 R N 3.339 123.616 120.500 -0.370 0.000 2.302 155 R HA 0.600 4.940 4.340 -0.000 0.000 0.187 155 R C -0.747 175.281 176.300 -0.452 0.000 0.904 155 R CA 0.579 56.493 56.100 -0.309 0.000 1.105 155 R CB 0.466 30.735 30.300 -0.052 0.000 1.239 155 R HN 0.688 nan 8.270 nan 0.000 0.620 156 A N 0.190 122.729 122.820 -0.469 0.000 2.587 156 A HA 0.771 5.091 4.320 -0.000 0.000 0.293 156 A C -1.688 175.896 177.584 0.000 0.000 1.087 156 A CA -0.477 51.397 52.037 -0.272 0.000 0.692 156 A CB 1.672 20.602 19.000 -0.117 0.000 1.291 156 A HN 0.290 nan 8.150 nan 0.000 0.407 157 A N 0.153 123.052 122.820 0.131 0.000 2.340 157 A HA 0.672 4.992 4.320 -0.000 0.000 0.331 157 A C -0.684 176.985 177.584 0.142 0.000 1.140 157 A CA -0.471 51.730 52.037 0.273 0.000 0.801 157 A CB 1.065 20.266 19.000 0.334 0.000 1.234 157 A HN 1.368 nan 8.150 nan 0.000 0.469 158 V N 1.992 121.987 119.914 0.135 0.000 2.304 158 V HA 0.209 4.329 4.120 -0.000 0.000 0.262 158 V C -0.171 175.968 176.094 0.075 0.000 1.061 158 V CA -0.455 61.894 62.300 0.083 0.000 0.872 158 V CB -0.450 31.417 31.823 0.073 0.000 1.077 158 V HN 0.916 nan 8.190 nan 0.000 0.480 159 C N 3.691 123.028 119.300 0.061 0.000 2.365 159 C HA 0.678 5.138 4.460 -0.000 0.000 0.349 159 C C 1.749 176.761 174.990 0.038 0.000 1.191 159 C CA 0.170 59.221 59.018 0.054 0.000 2.114 159 C CB 1.510 29.284 27.740 0.056 0.000 2.367 159 C HN 0.949 nan 8.230 nan 0.000 0.530 160 T N -0.926 113.649 114.554 0.035 0.000 3.391 160 T HA 0.179 4.529 4.350 -0.000 0.000 0.233 160 T C 0.830 175.544 174.700 0.023 0.000 0.960 160 T CA 0.206 62.321 62.100 0.026 0.000 1.342 160 T CB 0.106 68.988 68.868 0.023 0.000 1.124 160 T HN 0.495 nan 8.240 nan 0.000 0.396 161 R N 1.565 122.079 120.500 0.025 0.000 2.816 161 R HA 0.507 4.847 4.340 -0.000 0.000 0.382 161 R C 0.918 177.234 176.300 0.027 0.000 1.140 161 R CA 0.255 56.369 56.100 0.022 0.000 1.050 161 R CB 0.261 30.572 30.300 0.018 0.000 1.396 161 R HN 0.883 nan 8.270 nan 0.000 0.583 162 G N -0.098 108.722 108.800 0.034 0.000 2.141 162 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 162 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 162 G C -0.257 174.674 174.900 0.051 0.000 0.982 162 G CA 0.266 45.391 45.100 0.042 0.000 0.662 162 G HN 0.316 nan 8.290 nan 0.000 0.527 163 V N 0.074 120.017 119.914 0.048 0.000 2.531 163 V HA 0.853 4.973 4.120 -0.000 0.000 0.301 163 V C 0.286 176.415 176.094 0.059 0.000 1.034 163 V CA 0.027 62.358 62.300 0.052 0.000 0.865 163 V CB 1.435 33.279 31.823 0.035 0.000 0.995 163 V HN 1.609 nan 8.190 nan 0.000 0.424 164 A N 6.673 129.539 122.820 0.077 0.000 2.354 164 A HA 0.562 4.882 4.320 -0.000 0.000 0.281 164 A C 0.790 178.415 177.584 0.068 0.000 1.174 164 A CA -0.375 51.714 52.037 0.088 0.000 0.828 164 A CB 0.475 19.549 19.000 0.123 0.000 1.099 164 A HN 0.867 nan 8.150 nan 0.000 0.516 165 K N 1.252 121.689 120.400 0.062 0.000 2.276 165 K HA 0.309 4.629 4.320 -0.000 0.000 0.198 165 K C 0.700 177.333 176.600 0.055 0.000 1.052 165 K CA 1.331 57.647 56.287 0.048 0.000 0.984 165 K CB 0.250 32.773 32.500 0.038 0.000 0.836 165 K HN 0.799 nan 8.250 nan 0.000 0.490 166 A N 0.795 123.661 122.820 0.076 0.000 2.569 166 A HA 0.628 4.948 4.320 -0.000 0.000 0.290 166 A C -1.007 176.667 177.584 0.150 0.000 1.136 166 A CA -0.679 51.414 52.037 0.094 0.000 0.710 166 A CB 1.611 20.660 19.000 0.081 0.000 1.303 166 A HN -0.067 nan 8.150 nan 0.000 0.413 167 V N -1.361 118.671 119.914 0.197 0.000 2.735 167 V HA 0.762 4.882 4.120 -0.000 0.000 0.310 167 V C -1.080 175.224 176.094 0.349 0.000 1.061 167 V CA -0.647 61.858 62.300 0.343 0.000 0.913 167 V CB 1.647 33.681 31.823 0.352 0.000 1.005 167 V HN 0.839 nan 8.190 nan 0.000 0.428 168 D N 3.102 123.695 120.400 0.322 0.000 2.233 168 D HA 0.700 5.340 4.640 -0.000 0.000 0.240 168 D C -0.645 175.799 176.300 0.241 0.000 1.074 168 D CA -0.207 53.884 54.000 0.150 0.000 0.838 168 D CB 1.237 42.061 40.800 0.039 0.000 1.124 168 D HN 0.664 nan 8.370 nan 0.000 0.475 169 F N 1.595 121.592 119.950 0.079 0.000 2.640 169 F HA 0.650 5.177 4.527 -0.000 0.000 0.324 169 F C -1.062 174.741 175.800 0.006 0.000 1.077 169 F CA -1.315 56.725 58.000 0.068 0.000 0.965 169 F CB 0.857 39.924 39.000 0.112 0.000 1.351 169 F HN 0.064 nan 8.300 nan 0.000 0.487 170 I N 3.513 124.229 120.570 0.245 0.000 2.330 170 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 170 I C -2.361 173.865 176.117 0.182 0.000 1.025 170 I CA -2.153 59.191 61.300 0.073 0.000 1.197 170 I CB 1.228 39.227 38.000 -0.003 0.000 1.358 170 I HN 0.307 nan 8.210 nan 0.000 0.467 171 P HA 0.005 nan 4.420 nan 0.000 0.271 171 P C 1.200 178.500 177.300 -0.000 0.000 1.218 171 P CA -0.183 63.028 63.100 0.185 0.000 0.780 171 P CB 1.352 33.125 31.700 0.123 0.000 0.901 172 V N 0.884 120.784 119.914 -0.024 0.000 2.439 172 V HA -0.291 3.829 4.120 -0.000 0.000 0.253 172 V C 1.997 178.002 176.094 -0.149 0.000 1.074 172 V CA 1.990 64.215 62.300 -0.125 0.000 1.076 172 V CB -1.869 29.905 31.823 -0.083 0.000 0.664 172 V HN 0.357 nan 8.190 nan 0.000 0.461 173 E N 1.550 121.697 120.200 -0.088 0.000 2.097 173 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 173 E C 2.032 178.555 176.600 -0.129 0.000 1.000 173 E CA 1.782 58.130 56.400 -0.088 0.000 0.804 173 E CB -0.649 29.018 29.700 -0.055 0.000 0.740 173 E HN 0.717 nan 8.360 nan 0.000 0.454 174 N N -0.316 118.295 118.700 -0.148 0.000 2.289 174 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 174 N C 1.279 176.622 175.510 -0.278 0.000 1.016 174 N CA 0.567 53.511 53.050 -0.175 0.000 0.872 174 N CB -0.120 38.271 38.487 -0.159 0.000 0.973 174 N HN 0.074 nan 8.380 nan 0.000 0.433 175 L N 1.420 122.394 121.223 -0.415 0.000 2.005 175 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 175 L C 2.161 178.785 176.870 -0.409 0.000 1.072 175 L CA 1.444 55.846 54.840 -0.730 0.000 0.744 175 L CB -0.811 40.654 42.059 -0.989 0.000 0.895 175 L HN 0.144 nan 8.230 nan 0.000 0.433 176 E N -0.589 119.463 120.200 -0.247 0.000 2.049 176 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 176 E C 2.052 178.586 176.600 -0.109 0.000 1.007 176 E CA 2.040 58.363 56.400 -0.129 0.000 0.809 176 E CB -1.044 28.606 29.700 -0.083 0.000 0.749 176 E HN 0.453 nan 8.360 nan 0.000 0.450 177 T N 1.379 115.867 114.554 -0.110 0.000 2.699 177 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 177 T C 2.002 176.663 174.700 -0.065 0.000 1.036 177 T CA 2.025 64.080 62.100 -0.076 0.000 1.147 177 T CB -0.516 68.306 68.868 -0.077 0.000 0.862 177 T HN 0.212 nan 8.240 nan 0.000 0.446 178 T N 1.908 116.402 114.554 -0.101 0.000 2.881 178 T HA 0.062 4.412 4.350 -0.000 0.000 0.270 178 T C 1.964 176.656 174.700 -0.014 0.000 1.068 178 T CA 0.905 62.981 62.100 -0.040 0.000 1.131 178 T CB -0.268 68.581 68.868 -0.033 0.000 0.871 178 T HN 0.377 nan 8.240 nan 0.000 0.479 179 M N 0.183 119.706 119.600 -0.128 0.000 2.193 179 M HA 0.076 4.556 4.480 -0.000 0.000 0.265 179 M C 2.310 178.662 176.300 0.088 0.000 1.071 179 M CA 1.200 56.424 55.300 -0.127 0.000 1.140 179 M CB -0.213 32.267 32.600 -0.200 0.000 1.369 179 M HN -0.062 nan 8.290 nan 0.000 0.423 180 R N 0.914 121.433 120.500 0.033 0.000 2.280 180 R HA 0.020 4.360 4.340 -0.000 0.000 0.207 180 R C 1.034 177.365 176.300 0.051 0.000 1.043 180 R CA 0.452 56.578 56.100 0.043 0.000 1.006 180 R CB -0.493 29.815 30.300 0.014 0.000 0.885 180 R HN 0.426 nan 8.270 nan 0.000 0.467 181 S N 0.000 115.737 115.700 0.061 0.000 2.498 181 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 181 S CA 0.000 58.235 58.200 0.059 0.000 1.107 181 S CB 0.000 63.219 63.200 0.032 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517