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 2otp_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPKPTLWAEP GSVIIQGSPV TLRcQGSLQA EEYHLYRENK XASWVRRIQE DATA SEQUENCE PGKNGQFPIP SITWEHAGRY HcQYYSHNHS SEYSDPLELV VTGAYSKPTL DATA SEQUENCE SALPSPVVTL GGNVTLQCVS QVAFDGFILc KEGEDEHPQc LNSHSHARGW DATA SEQUENCE SWAIFSVGPV SPSRRWSYRC YAYDSNSPYV WSLPSDLLEL LVPG 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.864 176.870 -0.010 0.000 1.165 3 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 3 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 4 P HA -0.102 nan 4.420 nan 0.000 0.257 4 P C -0.387 176.972 177.300 0.098 0.000 1.144 4 P CA 0.456 63.610 63.100 0.090 0.000 0.761 4 P CB 0.269 32.052 31.700 0.139 0.000 0.734 5 K N 5.690 126.117 120.400 0.045 0.000 2.448 5 K HA 0.145 4.460 4.320 -0.008 0.000 0.278 5 K C -2.398 174.302 176.600 0.167 0.000 1.009 5 K CA -1.300 55.008 56.287 0.036 0.000 0.995 5 K CB 0.049 32.573 32.500 0.041 0.000 0.917 5 K HN 0.168 nan 8.250 nan 0.000 0.481 6 P HA 0.070 nan 4.420 nan 0.000 0.271 6 P C -0.840 176.625 177.300 0.275 0.000 1.244 6 P CA -0.307 63.017 63.100 0.375 0.000 0.793 6 P CB 0.490 32.459 31.700 0.447 0.000 0.984 7 T N 1.333 116.065 114.554 0.296 0.000 2.792 7 T HA 0.543 4.888 4.350 -0.008 0.000 0.280 7 T C -0.808 174.145 174.700 0.420 0.000 0.990 7 T CA -0.194 62.076 62.100 0.283 0.000 0.960 7 T CB 0.207 69.191 68.868 0.193 0.000 0.939 7 T HN 0.197 nan 8.240 nan 0.000 0.439 8 L N 5.871 127.336 121.223 0.404 0.000 2.406 8 L HA 0.768 5.103 4.340 -0.008 0.000 0.270 8 L C -1.295 175.844 176.870 0.447 0.000 0.982 8 L CA -0.385 54.687 54.840 0.387 0.000 0.843 8 L CB 0.686 42.888 42.059 0.238 0.000 1.225 8 L HN 0.869 nan 8.230 nan 0.000 0.412 9 W N 4.450 125.778 121.300 0.048 0.000 2.967 9 W HA 0.939 5.596 4.660 -0.005 0.000 0.342 9 W C -1.221 175.304 176.519 0.010 0.000 1.162 9 W CA -1.066 56.297 57.345 0.030 0.000 1.085 9 W CB 1.255 30.734 29.460 0.031 0.000 1.460 9 W HN 0.684 nan 8.180 nan 0.000 0.584 10 A N 1.675 124.460 122.820 -0.058 0.000 2.260 10 A HA 0.327 4.642 4.320 -0.008 0.000 0.314 10 A C 0.868 178.320 177.584 -0.220 0.000 1.257 10 A CA -0.318 51.599 52.037 -0.200 0.000 0.871 10 A CB 1.206 20.153 19.000 -0.088 0.000 1.166 10 A HN 0.849 nan 8.150 nan 0.000 0.522 11 E N 2.501 122.502 120.200 -0.332 0.000 2.065 11 E HA -0.177 4.168 4.350 -0.008 0.000 0.201 11 E C -0.709 175.872 176.600 -0.031 0.000 1.016 11 E CA 3.014 59.287 56.400 -0.212 0.000 0.818 11 E CB -0.636 28.948 29.700 -0.194 0.000 0.749 11 E HN 0.639 nan 8.360 nan 0.000 0.453 12 P HA 0.275 nan 4.420 nan 0.000 0.220 12 P C 0.010 177.333 177.300 0.037 0.000 1.154 12 P CA 1.050 64.154 63.100 0.007 0.000 0.837 12 P CB 0.694 32.379 31.700 -0.025 0.000 0.815 13 G N -1.705 107.110 108.800 0.024 0.000 2.315 13 G HA2 0.281 4.236 3.960 -0.008 0.000 0.294 13 G HA3 0.281 4.236 3.960 -0.008 0.000 0.294 13 G C -0.072 174.844 174.900 0.028 0.000 1.300 13 G CA 0.412 45.542 45.100 0.050 0.000 0.843 13 G HN -0.083 nan 8.290 nan 0.000 0.527 14 S N -2.006 113.723 115.700 0.048 0.000 2.566 14 S HA 0.241 4.706 4.470 -0.008 0.000 0.234 14 S C 0.734 175.356 174.600 0.037 0.000 1.075 14 S CA 0.849 59.072 58.200 0.039 0.000 0.926 14 S CB 0.100 63.344 63.200 0.073 0.000 0.811 14 S HN 0.827 nan 8.310 nan 0.000 0.518 15 V N 4.792 124.736 119.914 0.049 0.000 2.304 15 V HA 0.430 4.545 4.120 -0.008 0.000 0.262 15 V C -0.400 175.711 176.094 0.028 0.000 1.061 15 V CA -0.314 62.016 62.300 0.050 0.000 0.872 15 V CB 0.511 32.373 31.823 0.066 0.000 1.077 15 V HN 0.388 nan 8.190 nan 0.000 0.480 16 I N 5.071 125.647 120.570 0.011 0.000 2.863 16 I HA 0.540 4.705 4.170 -0.008 0.000 0.311 16 I C -0.016 176.089 176.117 -0.020 0.000 1.026 16 I CA -0.803 60.486 61.300 -0.019 0.000 1.077 16 I CB 2.347 40.317 38.000 -0.050 0.000 1.262 16 I HN 0.357 nan 8.210 nan 0.000 0.461 17 I N 1.858 122.403 120.570 -0.041 0.000 2.331 17 I HA 0.223 4.388 4.170 -0.008 0.000 0.292 17 I C 0.328 176.381 176.117 -0.107 0.000 0.998 17 I CA -0.780 60.494 61.300 -0.043 0.000 1.267 17 I CB 0.986 38.969 38.000 -0.028 0.000 1.386 17 I HN 0.582 nan 8.210 nan 0.000 0.476 18 Q N 4.987 124.687 119.800 -0.166 0.000 2.398 18 Q HA 0.126 4.461 4.340 -0.008 0.000 0.329 18 Q C 0.907 176.762 176.000 -0.242 0.000 1.079 18 Q CA 1.600 57.203 55.803 -0.333 0.000 1.041 18 Q CB 0.251 28.615 28.738 -0.623 0.000 1.084 18 Q HN 1.005 nan 8.270 nan 0.000 0.386 19 G N 2.596 111.243 108.800 -0.256 0.000 2.203 19 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.231 19 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.231 19 G C -0.329 174.487 174.900 -0.140 0.000 1.058 19 G CA 0.005 44.994 45.100 -0.184 0.000 0.781 19 G HN 0.635 nan 8.290 nan 0.000 0.496 20 S N 0.271 115.882 115.700 -0.149 0.000 2.526 20 S HA 0.763 5.228 4.470 -0.008 0.000 0.293 20 S C -2.599 171.933 174.600 -0.113 0.000 1.092 20 S CA -1.141 56.991 58.200 -0.113 0.000 0.980 20 S CB 2.586 65.726 63.200 -0.099 0.000 1.048 20 S HN 0.158 nan 8.310 nan 0.000 0.483 21 P HA 0.318 nan 4.420 nan 0.000 0.271 21 P C -1.193 176.062 177.300 -0.074 0.000 1.216 21 P CA -0.304 62.751 63.100 -0.075 0.000 0.771 21 P CB 0.483 32.149 31.700 -0.055 0.000 0.864 22 V N -0.384 119.488 119.914 -0.069 0.000 3.048 22 V HA 0.775 4.890 4.120 -0.008 0.000 0.303 22 V C -0.917 175.150 176.094 -0.046 0.000 1.214 22 V CA -0.621 61.637 62.300 -0.070 0.000 0.984 22 V CB 2.026 33.794 31.823 -0.091 0.000 1.054 22 V HN 0.458 nan 8.190 nan 0.000 0.430 23 T N 3.980 118.490 114.554 -0.073 0.000 2.916 23 T HA 0.725 5.070 4.350 -0.008 0.000 0.298 23 T C -0.808 173.810 174.700 -0.136 0.000 1.031 23 T CA -0.373 61.685 62.100 -0.070 0.000 0.993 23 T CB 1.627 70.434 68.868 -0.102 0.000 1.045 23 T HN 0.696 nan 8.240 nan 0.000 0.454 24 L N 2.823 124.006 121.223 -0.067 0.000 2.297 24 L HA 0.498 4.833 4.340 -0.008 0.000 0.277 24 L C 0.591 177.400 176.870 -0.102 0.000 1.040 24 L CA -0.521 54.255 54.840 -0.106 0.000 0.867 24 L CB 0.454 42.495 42.059 -0.030 0.000 1.244 24 L HN 0.390 nan 8.230 nan 0.000 0.433 25 R N 2.317 122.581 120.500 -0.393 0.000 2.308 25 R HA 0.433 4.768 4.340 -0.008 0.000 0.305 25 R C -1.037 175.045 176.300 -0.363 0.000 1.053 25 R CA -0.330 55.478 56.100 -0.487 0.000 0.957 25 R CB 1.085 30.886 30.300 -0.832 0.000 1.022 25 R HN 0.653 nan 8.270 nan 0.000 0.461 26 c N 5.245 123.754 118.600 -0.152 0.000 2.301 26 c HA 0.378 4.943 4.570 -0.008 0.000 0.323 26 c C -0.601 173.591 174.090 0.171 0.000 1.265 26 c CA -0.466 55.888 56.329 0.041 0.000 1.503 26 c CB 1.152 43.625 42.510 -0.063 0.000 2.195 26 c HN 0.794 nan 8.230 nan 0.000 0.477 27 Q N 3.784 123.790 119.800 0.343 0.000 2.290 27 Q HA 0.584 4.919 4.340 -0.008 0.000 0.259 27 Q C 0.321 176.478 176.000 0.262 0.000 0.941 27 Q CA -0.140 55.840 55.803 0.295 0.000 0.912 27 Q CB 2.191 31.129 28.738 0.334 0.000 1.244 27 Q HN 1.003 nan 8.270 nan 0.000 0.441 28 G N 0.816 109.688 108.800 0.121 0.000 3.265 28 G HA2 0.189 4.144 3.960 -0.008 0.000 0.171 28 G HA3 0.189 4.144 3.960 -0.008 0.000 0.171 28 G C -1.017 173.625 174.900 -0.429 0.000 1.110 28 G CA -0.286 44.795 45.100 -0.033 0.000 0.855 28 G HN 0.423 nan 8.290 nan 0.000 0.658 29 S N -0.111 114.835 115.700 -1.256 0.000 2.475 29 S HA 0.337 4.802 4.470 -0.008 0.000 0.281 29 S C 1.586 175.895 174.600 -0.485 0.000 1.198 29 S CA -0.603 57.205 58.200 -0.653 0.000 1.063 29 S CB 0.760 63.679 63.200 -0.468 0.000 0.972 29 S HN 0.384 nan 8.310 nan 0.000 0.486 30 L N 4.122 125.207 121.223 -0.230 0.000 2.189 30 L HA -0.158 4.177 4.340 -0.008 0.000 0.214 30 L C 2.181 178.975 176.870 -0.126 0.000 1.097 30 L CA 1.264 56.021 54.840 -0.139 0.000 0.764 30 L CB -0.261 41.755 42.059 -0.071 0.000 0.900 30 L HN 0.788 nan 8.230 nan 0.000 0.436 31 Q N -0.096 119.627 119.800 -0.128 0.000 2.292 31 Q HA 0.255 4.590 4.340 -0.008 0.000 0.247 31 Q C 0.148 176.079 176.000 -0.115 0.000 0.911 31 Q CA -0.131 55.633 55.803 -0.067 0.000 0.948 31 Q CB -0.095 28.641 28.738 -0.002 0.000 1.093 31 Q HN 0.321 nan 8.270 nan 0.000 0.428 32 A N 0.763 123.474 122.820 -0.182 0.000 2.309 32 A HA 0.295 4.610 4.320 -0.008 0.000 0.298 32 A C 0.403 177.864 177.584 -0.206 0.000 1.165 32 A CA -0.560 51.359 52.037 -0.196 0.000 0.821 32 A CB 0.795 19.611 19.000 -0.307 0.000 1.102 32 A HN 0.313 nan 8.150 nan 0.000 0.500 33 E N 0.731 120.806 120.200 -0.209 0.000 2.441 33 E HA 0.124 4.469 4.350 -0.008 0.000 0.212 33 E C 0.174 176.687 176.600 -0.146 0.000 0.840 33 E CA 0.726 57.011 56.400 -0.192 0.000 1.143 33 E CB 0.627 30.166 29.700 -0.269 0.000 1.153 33 E HN 0.868 nan 8.360 nan 0.000 0.539 34 E N -1.317 118.793 120.200 -0.149 0.000 2.437 34 E HA 0.527 4.872 4.350 -0.008 0.000 0.253 34 E C -0.715 175.763 176.600 -0.203 0.000 0.905 34 E CA -0.689 55.673 56.400 -0.062 0.000 0.871 34 E CB 1.801 31.531 29.700 0.050 0.000 1.649 34 E HN -0.136 nan 8.360 nan 0.000 0.422 35 Y N -1.429 119.090 120.300 0.365 0.000 3.097 35 Y HA 0.406 4.952 4.550 -0.007 0.000 0.291 35 Y C -0.684 175.467 175.900 0.419 0.000 1.799 35 Y CA -0.776 57.551 58.100 0.378 0.000 1.074 35 Y CB 2.013 40.689 38.460 0.360 0.000 1.789 35 Y HN 0.390 nan 8.280 nan 0.000 0.446 36 H N 0.733 120.073 119.070 0.449 0.000 3.136 36 H HA 0.483 5.034 4.556 -0.008 0.000 0.313 36 H C -1.807 173.612 175.328 0.151 0.000 1.103 36 H CA -0.251 55.990 56.048 0.323 0.000 1.437 36 H CB 1.163 31.196 29.762 0.452 0.000 2.063 36 H HN 0.602 nan 8.280 nan 0.000 0.495 37 L N 1.764 123.040 121.223 0.088 0.000 2.816 37 L HA 0.333 4.668 4.340 -0.008 0.000 0.245 37 L C -0.038 176.776 176.870 -0.094 0.000 1.687 37 L CA -1.185 53.634 54.840 -0.035 0.000 1.762 37 L CB 0.597 42.559 42.059 -0.162 0.000 2.007 37 L HN 0.524 nan 8.230 nan 0.000 0.558 38 Y N 2.349 122.486 120.300 -0.271 0.000 3.225 38 Y HA -0.210 4.335 4.550 -0.009 0.000 0.366 38 Y C 0.125 175.806 175.900 -0.365 0.000 1.207 38 Y CA 1.004 58.837 58.100 -0.444 0.000 1.570 38 Y CB 0.176 38.424 38.460 -0.354 0.000 1.092 38 Y HN 0.236 nan 8.280 nan 0.000 0.615 39 R N 5.333 125.405 120.500 -0.713 0.000 2.510 39 R HA 0.196 4.531 4.340 -0.008 0.000 0.294 39 R C -0.513 175.581 176.300 -0.343 0.000 1.056 39 R CA 0.257 56.150 56.100 -0.345 0.000 0.918 39 R CB 1.339 31.504 30.300 -0.226 0.000 1.187 39 R HN 0.978 nan 8.270 nan 0.000 0.437 40 E N 2.213 122.336 120.200 -0.128 0.000 2.626 40 E HA 0.077 4.422 4.350 -0.008 0.000 0.198 40 E C -0.646 175.950 176.600 -0.008 0.000 0.943 40 E CA -0.349 56.008 56.400 -0.072 0.000 1.515 40 E CB 0.311 30.005 29.700 -0.011 0.000 1.677 40 E HN 0.339 nan 8.360 nan 0.000 0.897 41 N N 1.191 119.901 118.700 0.017 0.000 3.153 41 N HA 0.162 4.897 4.740 -0.008 0.000 0.208 41 N C -1.825 173.705 175.510 0.033 0.000 1.462 41 N CA -0.030 53.033 53.050 0.020 0.000 0.754 41 N CB 0.326 38.824 38.487 0.018 0.000 1.558 41 N HN 0.285 nan 8.380 nan 0.000 0.605 45 S N -1.835 113.845 115.700 -0.032 0.000 2.547 45 S HA 0.514 4.979 4.470 -0.008 0.000 0.270 45 S C -2.629 172.027 174.600 0.093 0.000 1.150 45 S CA -0.234 57.941 58.200 -0.043 0.000 0.850 45 S CB 1.116 64.159 63.200 -0.262 0.000 1.118 45 S HN 0.911 nan 8.310 nan 0.000 0.461 46 W N 4.746 125.984 121.300 -0.103 0.000 2.288 46 W HA 0.609 5.260 4.660 -0.015 0.000 0.325 46 W C -1.405 175.150 176.519 0.059 0.000 1.019 46 W CA -1.113 56.215 57.345 -0.028 0.000 1.403 46 W CB 0.364 29.791 29.460 -0.054 0.000 1.226 46 W HN 0.378 nan 8.180 nan 0.000 0.391 47 V N 7.145 127.250 119.914 0.319 0.000 2.459 47 V HA 0.467 4.582 4.120 -0.008 0.000 0.295 47 V C 0.116 176.350 176.094 0.232 0.000 1.029 47 V CA -1.034 61.416 62.300 0.250 0.000 0.874 47 V CB 1.726 33.645 31.823 0.161 0.000 0.985 47 V HN 0.300 nan 8.190 nan 0.000 0.438 48 R N 4.854 125.515 120.500 0.268 0.000 2.312 48 R HA 0.370 4.705 4.340 -0.008 0.000 0.310 48 R C -0.319 176.062 176.300 0.135 0.000 1.064 48 R CA -0.662 55.495 56.100 0.095 0.000 0.983 48 R CB 0.529 30.703 30.300 -0.209 0.000 1.139 48 R HN 0.665 nan 8.270 nan 0.000 0.536 49 R N 4.483 125.030 120.500 0.080 0.000 2.878 49 R HA 0.056 4.391 4.340 -0.008 0.000 0.239 49 R C 0.406 176.717 176.300 0.019 0.000 1.515 49 R CA -0.329 55.797 56.100 0.042 0.000 1.210 49 R CB -0.417 29.900 30.300 0.029 0.000 1.209 49 R HN 0.410 nan 8.270 nan 0.000 0.610 50 I N 2.285 122.865 120.570 0.017 0.000 2.752 50 I HA -0.118 4.047 4.170 -0.008 0.000 0.287 50 I C 0.947 177.062 176.117 -0.003 0.000 1.188 50 I CA 0.299 61.600 61.300 0.001 0.000 1.427 50 I CB 0.743 38.750 38.000 0.012 0.000 1.365 50 I HN 0.431 nan 8.210 nan 0.000 0.585 51 Q N 4.684 124.485 119.800 0.001 0.000 0.927 51 Q HA 0.054 4.389 4.340 -0.008 0.000 0.887 51 Q C -0.180 175.830 176.000 0.017 0.000 0.866 51 Q CA 1.500 57.311 55.803 0.012 0.000 0.863 51 Q CB -0.030 28.715 28.738 0.011 0.000 1.640 51 Q HN 0.696 nan 8.270 nan 0.000 0.157 52 E N 0.526 120.738 120.200 0.021 0.000 4.044 52 E HA 0.265 4.610 4.350 -0.008 0.000 0.216 52 E C -2.168 174.440 176.600 0.014 0.000 1.104 52 E CA -0.828 55.588 56.400 0.027 0.000 1.383 52 E CB 0.739 30.468 29.700 0.048 0.000 1.195 52 E HN 0.331 nan 8.360 nan 0.000 0.442 53 P HA 0.386 nan 4.420 nan 0.000 0.325 53 P C 0.446 177.744 177.300 -0.003 0.000 1.298 53 P CA -0.559 62.541 63.100 -0.000 0.000 0.771 53 P CB 0.769 32.465 31.700 -0.006 0.000 1.389 54 G N -1.057 107.740 108.800 -0.004 0.000 3.774 54 G HA2 0.245 4.200 3.960 -0.008 0.000 0.287 54 G HA3 0.245 4.200 3.960 -0.008 0.000 0.287 54 G C -0.043 174.856 174.900 -0.003 0.000 1.030 54 G CA -0.045 45.053 45.100 -0.004 0.000 0.824 54 G HN 0.376 nan 8.290 nan 0.000 0.518 55 K N 1.527 121.923 120.400 -0.006 0.000 2.425 55 K HA 0.284 4.599 4.320 -0.008 0.000 0.259 55 K C 0.809 177.402 176.600 -0.012 0.000 0.978 55 K CA -0.719 55.561 56.287 -0.011 0.000 0.883 55 K CB 0.439 32.925 32.500 -0.024 0.000 1.110 55 K HN 0.088 nan 8.250 nan 0.000 0.436 56 N N 1.187 119.887 118.700 -0.000 0.000 2.202 56 N HA -0.110 4.625 4.740 -0.008 0.000 0.216 56 N C 0.093 175.581 175.510 -0.037 0.000 1.348 56 N CA 1.013 54.074 53.050 0.019 0.000 0.830 56 N CB 0.209 38.709 38.487 0.022 0.000 0.986 56 N HN 0.670 nan 8.380 nan 0.000 0.416 57 G N 0.364 109.117 108.800 -0.079 0.000 2.873 57 G HA2 0.216 4.171 3.960 -0.008 0.000 0.340 57 G HA3 0.216 4.171 3.960 -0.008 0.000 0.340 57 G C -0.255 174.208 174.900 -0.729 0.000 1.171 57 G CA -0.334 44.563 45.100 -0.339 0.000 1.113 57 G HN 0.379 nan 8.290 nan 0.000 0.471 58 Q N 0.427 119.840 119.800 -0.645 0.000 2.382 58 Q HA 0.422 4.757 4.340 -0.008 0.000 0.229 58 Q C -0.900 174.486 176.000 -1.024 0.000 1.006 58 Q CA 0.062 55.499 55.803 -0.609 0.000 0.916 58 Q CB 1.361 29.888 28.738 -0.352 0.000 1.235 58 Q HN 0.531 nan 8.270 nan 0.000 0.512 59 F N 1.215 120.955 119.950 -0.350 0.000 2.794 59 F HA 0.292 4.815 4.527 -0.005 0.000 0.353 59 F C -2.213 173.562 175.800 -0.042 0.000 1.371 59 F CA -1.829 55.905 58.000 -0.443 0.000 1.173 59 F CB 1.126 39.832 39.000 -0.490 0.000 1.693 59 F HN 0.274 nan 8.300 nan 0.000 0.606 60 P HA 0.339 nan 4.420 nan 0.000 0.274 60 P C -0.645 176.826 177.300 0.286 0.000 1.231 60 P CA -0.198 62.994 63.100 0.154 0.000 0.790 60 P CB 1.640 33.376 31.700 0.061 0.000 0.951 61 I N 1.205 121.853 120.570 0.130 0.000 2.599 61 I HA 0.362 4.527 4.170 -0.008 0.000 0.285 61 I C -2.545 173.551 176.117 -0.035 0.000 1.168 61 I CA -2.494 58.839 61.300 0.056 0.000 1.060 61 I CB 2.409 40.424 38.000 0.026 0.000 1.249 61 I HN 0.142 nan 8.210 nan 0.000 0.442 62 P HA -0.061 nan 4.420 nan 0.000 0.208 62 P C 0.151 177.384 177.300 -0.113 0.000 1.195 62 P CA 0.837 63.899 63.100 -0.064 0.000 0.927 62 P CB 0.176 31.847 31.700 -0.049 0.000 0.778 63 S N -0.863 114.756 115.700 -0.134 0.000 2.457 63 S HA 0.435 4.900 4.470 -0.008 0.000 0.289 63 S C -0.107 174.305 174.600 -0.313 0.000 1.163 63 S CA -0.567 57.520 58.200 -0.189 0.000 1.078 63 S CB -0.585 62.525 63.200 -0.151 0.000 0.987 63 S HN -0.148 nan 8.310 nan 0.000 0.482 64 I N 3.809 124.129 120.570 -0.417 0.000 2.924 64 I HA 0.596 4.761 4.170 -0.008 0.000 0.316 64 I C 0.644 176.394 176.117 -0.612 0.000 1.014 64 I CA 0.085 60.930 61.300 -0.759 0.000 1.106 64 I CB 2.128 39.775 38.000 -0.589 0.000 1.311 64 I HN 0.766 nan 8.210 nan 0.000 0.502 65 T N -0.747 113.494 114.554 -0.522 0.000 2.742 65 T HA 0.316 4.661 4.350 -0.008 0.000 0.282 65 T C 0.235 174.836 174.700 -0.165 0.000 1.025 65 T CA -0.464 61.458 62.100 -0.297 0.000 1.020 65 T CB 0.551 69.438 68.868 0.031 0.000 1.317 65 T HN 0.606 nan 8.240 nan 0.000 0.538 66 W N -0.174 121.194 121.300 0.113 0.000 2.436 66 W HA 0.218 4.877 4.660 -0.003 0.000 0.284 66 W C 2.466 179.054 176.519 0.116 0.000 1.225 66 W CA 0.618 58.011 57.345 0.080 0.000 1.271 66 W CB -0.295 29.175 29.460 0.018 0.000 1.114 66 W HN 0.880 nan 8.180 nan 0.000 0.559 67 E N 0.409 120.778 120.200 0.282 0.000 2.153 67 E HA -0.240 4.105 4.350 -0.008 0.000 0.194 67 E C 1.548 178.205 176.600 0.095 0.000 0.988 67 E CA 1.490 57.968 56.400 0.129 0.000 0.811 67 E CB -0.198 29.491 29.700 -0.020 0.000 0.746 67 E HN 0.392 nan 8.360 nan 0.000 0.466 68 H N -0.044 119.071 119.070 0.075 0.000 2.518 68 H HA 0.037 4.590 4.556 -0.006 0.000 0.292 68 H C 0.270 175.843 175.328 0.408 0.000 1.068 68 H CA 0.797 56.940 56.048 0.159 0.000 1.275 68 H CB -0.118 29.698 29.762 0.090 0.000 1.375 68 H HN 0.138 nan 8.280 nan 0.000 0.563 69 A N 0.687 123.755 122.820 0.413 0.000 2.404 69 A HA 0.557 4.872 4.320 -0.008 0.000 0.273 69 A C 0.991 178.760 177.584 0.308 0.000 1.144 69 A CA 0.604 52.861 52.037 0.367 0.000 0.806 69 A CB -0.022 19.143 19.000 0.275 0.000 1.080 69 A HN 0.516 nan 8.150 nan 0.000 0.509 70 G N 2.195 111.161 108.800 0.278 0.000 2.399 70 G HA2 0.400 4.355 3.960 -0.008 0.000 0.256 70 G HA3 0.400 4.355 3.960 -0.008 0.000 0.256 70 G C -0.972 173.932 174.900 0.007 0.000 1.236 70 G CA -0.858 44.267 45.100 0.041 0.000 0.914 70 G HN 0.921 nan 8.290 nan 0.000 0.482 71 R N -0.753 119.606 120.500 -0.235 0.000 2.500 71 R HA 0.664 4.999 4.340 -0.008 0.000 0.277 71 R C -1.484 174.597 176.300 -0.364 0.000 1.026 71 R CA -0.457 55.567 56.100 -0.127 0.000 1.058 71 R CB 1.089 31.342 30.300 -0.078 0.000 1.078 71 R HN 0.461 nan 8.270 nan 0.000 0.509 72 Y N 1.514 121.773 120.300 -0.070 0.000 2.361 72 Y HA 0.274 4.820 4.550 -0.006 0.000 0.328 72 Y C -0.415 175.493 175.900 0.013 0.000 1.044 72 Y CA -0.755 57.282 58.100 -0.106 0.000 1.085 72 Y CB 1.705 40.160 38.460 -0.008 0.000 1.194 72 Y HN 0.651 nan 8.280 nan 0.000 0.438 73 H N 1.347 120.458 119.070 0.069 0.000 2.856 73 H HA 0.638 5.190 4.556 -0.008 0.000 0.355 73 H C -0.616 174.830 175.328 0.197 0.000 1.079 73 H CA -1.325 54.780 56.048 0.095 0.000 1.240 73 H CB 0.585 30.326 29.762 -0.035 0.000 1.701 73 H HN 0.748 nan 8.280 nan 0.000 0.527 74 c N 1.709 120.501 118.600 0.320 0.000 2.464 74 c HA 0.738 5.303 4.570 -0.008 0.000 0.398 74 c C 0.088 174.446 174.090 0.447 0.000 1.451 74 c CA -0.671 55.859 56.329 0.335 0.000 1.986 74 c CB 1.008 43.644 42.510 0.209 0.000 2.004 74 c HN 0.930 nan 8.230 nan 0.000 0.530 75 Q N 0.343 120.419 119.800 0.460 0.000 3.087 75 Q HA 0.190 4.525 4.340 -0.008 0.000 0.202 75 Q C -1.702 174.366 176.000 0.114 0.000 0.763 75 Q CA -0.072 55.805 55.803 0.123 0.000 1.023 75 Q CB 0.762 29.396 28.738 -0.173 0.000 1.570 75 Q HN 0.913 nan 8.270 nan 0.000 0.494 76 Y N 0.356 120.723 120.300 0.112 0.000 2.526 76 Y HA 0.414 4.959 4.550 -0.008 0.000 0.330 76 Y C -1.220 174.529 175.900 -0.252 0.000 1.156 76 Y CA -0.173 57.789 58.100 -0.230 0.000 1.419 76 Y CB 0.261 38.591 38.460 -0.217 0.000 1.250 76 Y HN 0.282 nan 8.280 nan 0.000 0.540 77 Y N 2.277 122.520 120.300 -0.096 0.000 2.387 77 Y HA 0.468 5.013 4.550 -0.009 0.000 0.336 77 Y C 0.547 176.414 175.900 -0.056 0.000 1.067 77 Y CA -0.501 57.560 58.100 -0.065 0.000 1.114 77 Y CB 2.095 40.517 38.460 -0.063 0.000 1.208 77 Y HN 0.836 nan 8.280 nan 0.000 0.458 78 S N 0.576 116.361 115.700 0.142 0.000 2.767 78 S HA 0.238 4.703 4.470 -0.008 0.000 0.300 78 S C 1.040 175.638 174.600 -0.004 0.000 1.123 78 S CA -0.634 57.579 58.200 0.022 0.000 0.992 78 S CB 0.467 63.760 63.200 0.154 0.000 1.138 78 S HN 0.804 nan 8.310 nan 0.000 0.550 79 H N 1.291 120.422 119.070 0.102 0.000 2.390 79 H HA -0.068 4.483 4.556 -0.008 0.000 0.298 79 H C 1.049 176.403 175.328 0.044 0.000 1.106 79 H CA 2.036 58.121 56.048 0.062 0.000 1.297 79 H CB -0.037 29.754 29.762 0.049 0.000 1.375 79 H HN 0.511 nan 8.280 nan 0.000 0.509 80 N N -1.300 117.492 118.700 0.153 0.000 2.430 80 N HA -0.008 4.727 4.740 -0.008 0.000 0.235 80 N C -0.031 175.433 175.510 -0.076 0.000 1.108 80 N CA -0.142 52.903 53.050 -0.008 0.000 0.834 80 N CB 0.788 39.202 38.487 -0.122 0.000 1.430 80 N HN 0.160 nan 8.380 nan 0.000 0.463 81 H N 0.484 119.601 119.070 0.078 0.000 2.610 81 H HA 0.260 4.811 4.556 -0.009 0.000 0.336 81 H C -0.408 174.927 175.328 0.012 0.000 1.087 81 H CA 0.271 56.343 56.048 0.040 0.000 1.405 81 H CB 1.463 31.247 29.762 0.037 0.000 1.460 81 H HN -0.004 nan 8.280 nan 0.000 0.538 82 S N 2.543 118.273 115.700 0.050 0.000 2.433 82 S HA 0.260 4.725 4.470 -0.008 0.000 0.310 82 S C 0.098 174.508 174.600 -0.316 0.000 1.097 82 S CA -0.836 57.250 58.200 -0.190 0.000 1.103 82 S CB 0.354 63.507 63.200 -0.078 0.000 0.992 82 S HN 0.733 nan 8.310 nan 0.000 0.469 83 S N 3.503 118.868 115.700 -0.559 0.000 2.632 83 S HA 0.456 4.921 4.470 -0.008 0.000 0.271 83 S C -0.070 174.211 174.600 -0.531 0.000 1.260 83 S CA -0.721 57.147 58.200 -0.554 0.000 1.010 83 S CB 0.957 63.562 63.200 -0.992 0.000 0.965 83 S HN 0.857 nan 8.310 nan 0.000 0.534 84 E N 0.607 120.589 120.200 -0.363 0.000 2.349 84 E HA 0.208 4.553 4.350 -0.008 0.000 0.265 84 E C -0.666 175.781 176.600 -0.254 0.000 1.064 84 E CA -0.606 55.625 56.400 -0.282 0.000 0.886 84 E CB 0.407 30.026 29.700 -0.135 0.000 1.036 84 E HN 0.706 nan 8.360 nan 0.000 0.413 85 Y N 1.195 121.399 120.300 -0.160 0.000 2.452 85 Y HA -0.144 4.401 4.550 -0.009 0.000 0.355 85 Y C 1.358 177.224 175.900 -0.056 0.000 1.266 85 Y CA 0.795 58.831 58.100 -0.107 0.000 1.514 85 Y CB 0.493 38.876 38.460 -0.129 0.000 1.363 85 Y HN 0.621 nan 8.280 nan 0.000 0.677 86 S N -0.983 114.864 115.700 0.246 0.000 2.786 86 S HA 0.346 4.811 4.470 -0.008 0.000 0.302 86 S C -1.169 173.505 174.600 0.124 0.000 1.080 86 S CA -1.150 57.151 58.200 0.168 0.000 0.925 86 S CB 1.024 64.354 63.200 0.216 0.000 1.325 86 S HN 0.469 nan 8.310 nan 0.000 0.576 87 D N 2.983 123.460 120.400 0.128 0.000 2.390 87 D HA 0.349 4.984 4.640 -0.008 0.000 0.249 87 D C -2.479 173.897 176.300 0.128 0.000 1.144 87 D CA -0.845 53.214 54.000 0.100 0.000 0.880 87 D CB 0.566 41.428 40.800 0.104 0.000 1.182 87 D HN 0.303 nan 8.370 nan 0.000 0.451 88 P HA 0.119 nan 4.420 nan 0.000 0.271 88 P C -0.199 177.193 177.300 0.154 0.000 1.233 88 P CA -0.276 62.901 63.100 0.129 0.000 0.764 88 P CB 0.541 32.261 31.700 0.033 0.000 0.825 89 L N 3.556 124.909 121.223 0.217 0.000 2.326 89 L HA 0.225 4.560 4.340 -0.008 0.000 0.278 89 L C 0.493 177.494 176.870 0.218 0.000 1.092 89 L CA -0.155 54.806 54.840 0.203 0.000 0.810 89 L CB 0.686 42.861 42.059 0.193 0.000 1.153 89 L HN 0.329 nan 8.230 nan 0.000 0.439 90 E N 4.768 125.060 120.200 0.154 0.000 2.079 90 E HA 0.190 4.535 4.350 -0.008 0.000 0.252 90 E C -1.092 175.586 176.600 0.132 0.000 0.992 90 E CA -0.574 55.913 56.400 0.145 0.000 0.829 90 E CB 0.960 30.723 29.700 0.106 0.000 1.158 90 E HN 0.288 nan 8.360 nan 0.000 0.435 91 L N 3.571 124.899 121.223 0.176 0.000 2.319 91 L HA 0.229 4.564 4.340 -0.008 0.000 0.280 91 L C -0.865 176.096 176.870 0.153 0.000 1.099 91 L CA -0.189 54.709 54.840 0.098 0.000 0.828 91 L CB 1.051 43.104 42.059 -0.009 0.000 1.150 91 L HN 0.149 nan 8.230 nan 0.000 0.442 92 V N 5.749 125.725 119.914 0.105 0.000 2.588 92 V HA 0.464 4.579 4.120 -0.008 0.000 0.304 92 V C -0.634 175.518 176.094 0.097 0.000 1.042 92 V CA -0.747 61.624 62.300 0.119 0.000 0.877 92 V CB 2.175 34.062 31.823 0.107 0.000 0.996 92 V HN 0.455 nan 8.190 nan 0.000 0.425 93 V N 5.338 125.332 119.914 0.132 0.000 2.417 93 V HA 0.663 4.778 4.120 -0.008 0.000 0.291 93 V C 0.439 176.646 176.094 0.187 0.000 1.024 93 V CA 0.053 62.423 62.300 0.115 0.000 0.861 93 V CB 2.309 34.185 31.823 0.088 0.000 0.985 93 V HN 1.113 nan 8.190 nan 0.000 0.436 94 T N 2.113 116.749 114.554 0.138 0.000 2.937 94 T HA 0.704 5.049 4.350 -0.008 0.000 0.283 94 T C 0.769 175.599 174.700 0.216 0.000 1.012 94 T CA 0.017 62.204 62.100 0.146 0.000 0.997 94 T CB 1.529 70.446 68.868 0.082 0.000 1.136 94 T HN 2.036 nan 8.240 nan 0.000 0.551 95 G N -0.680 108.205 108.800 0.142 0.000 2.171 95 G HA2 0.046 4.001 3.960 -0.008 0.000 0.238 95 G HA3 0.046 4.001 3.960 -0.008 0.000 0.238 95 G C 0.623 175.579 174.900 0.094 0.000 1.039 95 G CA 0.213 45.394 45.100 0.135 0.000 0.759 95 G HN 1.272 nan 8.290 nan 0.000 0.501 96 A N -1.136 121.574 122.820 -0.183 0.000 1.887 96 A HA 0.665 4.980 4.320 -0.008 0.000 0.210 96 A C 1.044 178.255 177.584 -0.621 0.000 1.221 96 A CA 1.364 52.953 52.037 -0.747 0.000 0.635 96 A CB 0.074 18.262 19.000 -1.354 0.000 0.881 96 A HN 0.695 nan 8.150 nan 0.000 0.456 97 Y N 0.142 120.377 120.300 -0.108 0.000 2.612 97 Y HA 0.507 5.053 4.550 -0.007 0.000 0.334 97 Y C 0.878 176.785 175.900 0.011 0.000 1.227 97 Y CA -1.150 56.933 58.100 -0.029 0.000 1.356 97 Y CB 0.098 38.586 38.460 0.047 0.000 1.534 97 Y HN -0.011 nan 8.280 nan 0.000 0.576 98 S N 1.325 117.187 115.700 0.270 0.000 2.509 98 S HA 0.095 4.560 4.470 -0.008 0.000 0.287 98 S C -0.437 174.255 174.600 0.155 0.000 1.248 98 S CA -0.819 57.490 58.200 0.181 0.000 1.089 98 S CB -0.770 62.543 63.200 0.189 0.000 0.900 98 S HN 0.468 nan 8.310 nan 0.000 0.496 99 K N 3.012 123.478 120.400 0.109 0.000 2.491 99 K HA 0.180 4.495 4.320 -0.008 0.000 0.279 99 K C -2.665 174.004 176.600 0.115 0.000 1.026 99 K CA -0.833 55.510 56.287 0.094 0.000 1.070 99 K CB -0.586 31.960 32.500 0.076 0.000 0.887 99 K HN 0.193 nan 8.250 nan 0.000 0.481 100 P HA 0.167 nan 4.420 nan 0.000 0.279 100 P C -0.808 176.570 177.300 0.131 0.000 1.282 100 P CA -0.722 62.481 63.100 0.172 0.000 0.788 100 P CB 0.722 32.564 31.700 0.237 0.000 1.139 101 T N 0.598 115.228 114.554 0.127 0.000 2.841 101 T HA 0.497 4.842 4.350 -0.008 0.000 0.283 101 T C -0.993 173.745 174.700 0.064 0.000 1.000 101 T CA -0.271 61.879 62.100 0.083 0.000 0.977 101 T CB 0.712 69.619 68.868 0.066 0.000 0.979 101 T HN 0.135 nan 8.240 nan 0.000 0.446 102 L N 3.759 125.014 121.223 0.053 0.000 2.318 102 L HA 0.584 4.919 4.340 -0.008 0.000 0.277 102 L C -0.590 176.297 176.870 0.029 0.000 1.008 102 L CA -0.226 54.637 54.840 0.038 0.000 0.846 102 L CB 0.895 42.983 42.059 0.048 0.000 1.220 102 L HN 0.659 nan 8.230 nan 0.000 0.423 103 S N 3.900 119.611 115.700 0.018 0.000 2.449 103 S HA 0.830 5.295 4.470 -0.008 0.000 0.310 103 S C 0.023 174.631 174.600 0.013 0.000 1.096 103 S CA -0.635 57.574 58.200 0.016 0.000 1.095 103 S CB 1.577 64.784 63.200 0.012 0.000 1.007 103 S HN 0.840 nan 8.310 nan 0.000 0.474 104 A N 3.350 126.180 122.820 0.016 0.000 2.404 104 A HA 0.576 4.891 4.320 -0.008 0.000 0.273 104 A C -0.587 177.005 177.584 0.013 0.000 1.144 104 A CA -0.292 51.755 52.037 0.016 0.000 0.806 104 A CB -0.370 18.641 19.000 0.018 0.000 1.080 104 A HN 0.679 nan 8.150 nan 0.000 0.509 105 L N 5.544 126.774 121.223 0.012 0.000 2.333 105 L HA 0.486 4.821 4.340 -0.008 0.000 0.280 105 L C -1.552 175.326 176.870 0.012 0.000 1.004 105 L CA -1.159 53.688 54.840 0.011 0.000 0.820 105 L CB 2.173 44.238 42.059 0.010 0.000 1.247 105 L HN 0.513 nan 8.230 nan 0.000 0.416 106 P HA 0.068 nan 4.420 nan 0.000 0.221 106 P C -0.106 177.199 177.300 0.009 0.000 1.152 106 P CA 0.337 63.442 63.100 0.009 0.000 0.851 106 P CB 0.587 32.291 31.700 0.006 0.000 0.833 107 S N -1.426 114.279 115.700 0.009 0.000 2.482 107 S HA 0.524 4.989 4.470 -0.008 0.000 0.303 107 S C -2.130 172.477 174.600 0.012 0.000 1.091 107 S CA -1.574 56.632 58.200 0.010 0.000 1.057 107 S CB 1.785 64.990 63.200 0.008 0.000 1.031 107 S HN -0.237 nan 8.310 nan 0.000 0.485 108 P HA -0.106 nan 4.420 nan 0.000 0.216 108 P C 0.813 178.122 177.300 0.014 0.000 1.153 108 P CA 0.696 63.805 63.100 0.016 0.000 0.858 108 P CB -0.093 31.617 31.700 0.016 0.000 0.789 109 V N 0.969 120.890 119.914 0.012 0.000 2.493 109 V HA 0.069 4.184 4.120 -0.008 0.000 0.292 109 V C -0.312 175.788 176.094 0.009 0.000 1.016 109 V CA 0.274 62.580 62.300 0.010 0.000 1.097 109 V CB 0.036 31.864 31.823 0.008 0.000 0.947 109 V HN -0.245 nan 8.190 nan 0.000 0.479 110 V N 5.924 125.843 119.914 0.010 0.000 2.709 110 V HA 0.470 4.585 4.120 -0.008 0.000 0.308 110 V C 0.307 176.404 176.094 0.006 0.000 1.062 110 V CA -0.488 61.817 62.300 0.008 0.000 0.901 110 V CB 2.339 34.169 31.823 0.011 0.000 1.003 110 V HN 0.978 nan 8.190 nan 0.000 0.425 111 T N 2.245 116.801 114.554 0.003 0.000 2.748 111 T HA 0.420 4.765 4.350 -0.008 0.000 0.304 111 T C 0.189 174.890 174.700 0.002 0.000 1.041 111 T CA -0.561 61.540 62.100 0.001 0.000 1.033 111 T CB 0.361 69.228 68.868 -0.002 0.000 0.995 111 T HN 0.414 nan 8.240 nan 0.000 0.536 112 L N 2.060 123.283 121.223 0.001 0.000 2.565 112 L HA 0.356 4.691 4.340 -0.008 0.000 0.275 112 L C 1.459 178.328 176.870 -0.001 0.000 1.137 112 L CA 0.499 55.339 54.840 0.001 0.000 0.915 112 L CB -0.627 41.432 42.059 0.000 0.000 1.232 112 L HN 1.188 nan 8.230 nan 0.000 0.473 113 G N 2.549 111.349 108.800 0.000 0.000 2.182 113 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.248 113 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.248 113 G C 0.435 175.333 174.900 -0.004 0.000 1.042 113 G CA -0.049 45.050 45.100 -0.002 0.000 0.775 113 G HN 0.908 nan 8.290 nan 0.000 0.501 114 G N -0.730 108.069 108.800 -0.001 0.000 2.525 114 G HA2 0.572 4.527 3.960 -0.008 0.000 0.287 114 G HA3 0.572 4.527 3.960 -0.008 0.000 0.287 114 G C -0.165 174.736 174.900 0.002 0.000 1.350 114 G CA -0.547 44.551 45.100 -0.002 0.000 1.039 114 G HN 0.333 nan 8.290 nan 0.000 0.513 115 N N -1.582 117.120 118.700 0.002 0.000 2.417 115 N HA 0.588 5.323 4.740 -0.008 0.000 0.300 115 N C -1.123 174.395 175.510 0.014 0.000 1.102 115 N CA -0.441 52.615 53.050 0.011 0.000 0.886 115 N CB 2.195 40.688 38.487 0.010 0.000 1.203 115 N HN 0.385 nan 8.380 nan 0.000 0.496 116 V N 0.361 120.288 119.914 0.021 0.000 2.851 116 V HA 0.519 4.634 4.120 -0.008 0.000 0.307 116 V C -1.118 174.992 176.094 0.026 0.000 1.129 116 V CA -0.432 61.880 62.300 0.021 0.000 0.932 116 V CB 2.148 33.983 31.823 0.019 0.000 1.024 116 V HN 0.673 nan 8.190 nan 0.000 0.426 117 T N 8.015 122.582 114.554 0.023 0.000 2.753 117 T HA 0.535 4.880 4.350 -0.008 0.000 0.297 117 T C -0.301 174.408 174.700 0.015 0.000 0.981 117 T CA -0.055 62.059 62.100 0.022 0.000 0.956 117 T CB 0.405 69.286 68.868 0.022 0.000 0.936 117 T HN 0.531 nan 8.240 nan 0.000 0.463 118 L N 4.041 125.273 121.223 0.015 0.000 2.261 118 L HA 0.401 4.736 4.340 -0.008 0.000 0.289 118 L C 0.580 177.445 176.870 -0.010 0.000 1.059 118 L CA -0.547 54.298 54.840 0.009 0.000 0.816 118 L CB 0.819 42.890 42.059 0.020 0.000 1.191 118 L HN 0.514 nan 8.230 nan 0.000 0.431 119 Q N 2.421 122.211 119.800 -0.017 0.000 2.279 119 Q HA 0.222 4.557 4.340 -0.008 0.000 0.256 119 Q C -0.980 174.987 176.000 -0.055 0.000 0.937 119 Q CA -0.280 55.496 55.803 -0.045 0.000 0.933 119 Q CB 1.363 30.082 28.738 -0.032 0.000 1.189 119 Q HN 0.676 nan 8.270 nan 0.000 0.417 120 C N 6.225 125.448 119.300 -0.129 0.000 2.264 120 C HA 0.698 5.153 4.460 -0.008 0.000 0.322 120 C C -0.346 174.512 174.990 -0.220 0.000 1.210 120 C CA -0.481 58.454 59.018 -0.139 0.000 1.539 120 C CB -0.921 26.721 27.740 -0.163 0.000 2.167 120 C HN 0.710 nan 8.230 nan 0.000 0.463 121 V N 3.726 123.623 119.914 -0.028 0.000 3.166 121 V HA 0.997 5.112 4.120 -0.008 0.000 0.317 121 V C -0.148 176.068 176.094 0.202 0.000 1.136 121 V CA -0.429 61.897 62.300 0.043 0.000 1.035 121 V CB 1.652 33.495 31.823 0.034 0.000 1.110 121 V HN 0.806 nan 8.190 nan 0.000 0.450 122 S N -0.698 115.143 115.700 0.235 0.000 2.587 122 S HA 0.400 4.865 4.470 -0.008 0.000 0.269 122 S C -0.123 174.583 174.600 0.177 0.000 1.154 122 S CA -0.401 57.954 58.200 0.259 0.000 0.824 122 S CB 2.130 65.586 63.200 0.428 0.000 1.118 122 S HN 0.763 nan 8.310 nan 0.000 0.462 123 Q N 0.574 120.457 119.800 0.138 0.000 2.378 123 Q HA 0.209 4.544 4.340 -0.008 0.000 0.205 123 Q C 0.419 176.433 176.000 0.023 0.000 0.954 123 Q CA 0.815 56.661 55.803 0.072 0.000 0.901 123 Q CB -0.114 28.659 28.738 0.058 0.000 0.981 123 Q HN 0.468 nan 8.270 nan 0.000 0.483 124 V N -0.211 119.707 119.914 0.007 0.000 2.881 124 V HA 0.684 4.799 4.120 -0.008 0.000 0.316 124 V C -0.104 175.818 176.094 -0.287 0.000 1.070 124 V CA -1.498 60.676 62.300 -0.209 0.000 0.976 124 V CB 1.550 33.105 31.823 -0.446 0.000 1.038 124 V HN 0.095 nan 8.190 nan 0.000 0.446 125 A N 2.309 124.907 122.820 -0.371 0.000 2.492 125 A HA 0.653 4.968 4.320 -0.008 0.000 0.254 125 A C -0.811 176.482 177.584 -0.485 0.000 1.091 125 A CA 0.414 52.288 52.037 -0.271 0.000 0.768 125 A CB -0.549 18.332 19.000 -0.198 0.000 1.028 125 A HN 0.653 nan 8.150 nan 0.000 0.498 126 F N 0.969 120.933 119.950 0.023 0.000 2.591 126 F HA 0.359 4.881 4.527 -0.007 0.000 0.309 126 F C -0.201 175.640 175.800 0.069 0.000 1.098 126 F CA -0.753 57.195 58.000 -0.086 0.000 0.937 126 F CB 2.756 41.529 39.000 -0.379 0.000 1.250 126 F HN 0.663 nan 8.300 nan 0.000 0.447 127 D N 0.982 121.506 120.400 0.207 0.000 2.788 127 D HA 0.378 5.014 4.640 -0.008 0.000 0.289 127 D C -0.268 176.087 176.300 0.092 0.000 1.340 127 D CA -0.273 53.828 54.000 0.168 0.000 0.831 127 D CB 0.827 41.680 40.800 0.088 0.000 1.103 127 D HN 0.641 nan 8.370 nan 0.000 0.476 128 G N -0.230 108.564 108.800 -0.010 0.000 2.608 128 G HA2 0.516 4.471 3.960 -0.008 0.000 0.285 128 G HA3 0.516 4.471 3.960 -0.008 0.000 0.285 128 G C -1.664 172.999 174.900 -0.394 0.000 1.407 128 G CA -0.712 44.315 45.100 -0.122 0.000 1.276 128 G HN 0.037 nan 8.290 nan 0.000 0.587 129 F N 1.393 121.300 119.950 -0.071 0.000 2.643 129 F HA 0.704 5.226 4.527 -0.008 0.000 0.314 129 F C -0.321 175.463 175.800 -0.026 0.000 1.096 129 F CA -1.135 56.831 58.000 -0.057 0.000 0.953 129 F CB 2.376 41.358 39.000 -0.029 0.000 1.345 129 F HN 0.181 nan 8.300 nan 0.000 0.468 130 I N 2.821 123.505 120.570 0.191 0.000 2.608 130 I HA 0.451 4.616 4.170 -0.008 0.000 0.295 130 I C -1.238 174.960 176.117 0.136 0.000 1.049 130 I CA -0.817 60.563 61.300 0.133 0.000 1.063 130 I CB 1.646 39.703 38.000 0.094 0.000 1.248 130 I HN 0.329 nan 8.210 nan 0.000 0.424 131 L N 5.043 126.336 121.223 0.117 0.000 2.346 131 L HA 0.694 5.029 4.340 -0.008 0.000 0.276 131 L C -0.421 176.508 176.870 0.099 0.000 1.006 131 L CA 0.198 55.100 54.840 0.102 0.000 0.817 131 L CB 1.597 43.712 42.059 0.093 0.000 1.272 131 L HN 0.772 nan 8.230 nan 0.000 0.421 132 c N 2.316 120.972 118.600 0.092 0.000 3.157 132 c HA 0.802 5.367 4.570 -0.008 0.000 0.368 132 c C -0.462 173.683 174.090 0.091 0.000 1.623 132 c CA -1.098 55.288 56.329 0.095 0.000 1.530 132 c CB 2.106 44.671 42.510 0.091 0.000 2.152 132 c HN 0.833 nan 8.230 nan 0.000 0.456 133 K N 0.260 120.719 120.400 0.098 0.000 2.562 133 K HA 0.391 4.706 4.320 -0.008 0.000 0.267 133 K C -1.792 174.867 176.600 0.097 0.000 0.938 133 K CA -0.206 56.138 56.287 0.096 0.000 0.840 133 K CB 1.511 34.076 32.500 0.109 0.000 1.390 133 K HN 0.692 nan 8.250 nan 0.000 0.428 134 E N 1.407 121.658 120.200 0.086 0.000 2.199 134 E HA 0.328 4.673 4.350 -0.008 0.000 0.265 134 E C -0.496 176.146 176.600 0.069 0.000 0.882 134 E CA -0.504 55.944 56.400 0.082 0.000 0.759 134 E CB 2.001 31.747 29.700 0.077 0.000 1.148 134 E HN 0.834 nan 8.360 nan 0.000 0.412 135 G N 2.088 110.923 108.800 0.059 0.000 2.849 135 G HA2 0.177 4.132 3.960 -0.008 0.000 0.174 135 G HA3 0.177 4.132 3.960 -0.008 0.000 0.174 135 G C 0.592 175.497 174.900 0.009 0.000 1.370 135 G CA -0.064 45.060 45.100 0.041 0.000 1.040 135 G HN 0.406 nan 8.290 nan 0.000 0.582 136 E N -0.352 119.840 120.200 -0.013 0.000 2.726 136 E HA 0.006 4.351 4.350 -0.008 0.000 0.329 136 E C 2.057 178.613 176.600 -0.073 0.000 0.595 136 E CA 0.674 57.054 56.400 -0.032 0.000 1.965 136 E CB 0.044 29.726 29.700 -0.030 0.000 1.717 136 E HN 0.439 nan 8.360 nan 0.000 0.531 137 D N 0.890 121.239 120.400 -0.085 0.000 2.117 137 D HA -0.093 4.542 4.640 -0.008 0.000 0.197 137 D C 0.470 176.636 176.300 -0.223 0.000 0.987 137 D CA 0.944 54.869 54.000 -0.125 0.000 0.829 137 D CB -0.054 40.693 40.800 -0.088 0.000 0.961 137 D HN 0.167 nan 8.370 nan 0.000 0.460 138 E N 0.342 120.442 120.200 -0.166 0.000 2.435 138 E HA 0.075 4.420 4.350 -0.008 0.000 0.254 138 E C 0.074 176.518 176.600 -0.259 0.000 1.289 138 E CA 0.122 56.419 56.400 -0.173 0.000 0.983 138 E CB 0.435 30.100 29.700 -0.059 0.000 1.010 138 E HN 0.294 nan 8.360 nan 0.000 0.509 139 H N -0.345 118.744 119.070 0.032 0.000 2.651 139 H HA 0.278 4.829 4.556 -0.010 0.000 0.353 139 H C -2.021 173.336 175.328 0.049 0.000 1.178 139 H CA -2.157 53.914 56.048 0.037 0.000 1.224 139 H CB 0.743 30.525 29.762 0.034 0.000 1.702 139 H HN 0.272 nan 8.280 nan 0.000 0.550 140 P HA -0.176 nan 4.420 nan 0.000 0.267 140 P C -0.330 177.047 177.300 0.128 0.000 1.145 140 P CA 0.888 64.074 63.100 0.144 0.000 0.753 140 P CB 0.464 32.232 31.700 0.114 0.000 0.748 141 Q N 2.123 121.995 119.800 0.120 0.000 2.271 141 Q HA 0.481 4.816 4.340 -0.008 0.000 0.268 141 Q C -1.739 174.334 176.000 0.121 0.000 1.021 141 Q CA -0.607 55.271 55.803 0.125 0.000 0.802 141 Q CB 1.201 30.023 28.738 0.141 0.000 1.282 141 Q HN 0.456 nan 8.270 nan 0.000 0.431 142 c N 2.588 121.258 118.600 0.118 0.000 2.771 142 c HA 0.880 5.445 4.570 -0.008 0.000 0.333 142 c C -0.812 173.350 174.090 0.120 0.000 1.267 142 c CA -0.812 55.585 56.329 0.113 0.000 1.721 142 c CB 1.449 44.021 42.510 0.104 0.000 2.222 142 c HN 0.917 nan 8.230 nan 0.000 0.485 143 L N 2.128 123.423 121.223 0.121 0.000 2.464 143 L HA 0.679 5.014 4.340 -0.008 0.000 0.266 143 L C -1.186 175.767 176.870 0.138 0.000 0.965 143 L CA 0.061 54.981 54.840 0.133 0.000 0.833 143 L CB 1.513 43.652 42.059 0.134 0.000 1.296 143 L HN 0.735 nan 8.230 nan 0.000 0.405 144 N N 2.096 120.886 118.700 0.150 0.000 2.335 144 N HA 0.615 5.350 4.740 -0.008 0.000 0.304 144 N C -1.762 173.823 175.510 0.125 0.000 1.135 144 N CA -0.316 52.815 53.050 0.136 0.000 0.817 144 N CB 2.371 40.972 38.487 0.190 0.000 1.294 144 N HN 0.627 nan 8.380 nan 0.000 0.497 145 S N 1.345 117.036 115.700 -0.016 0.000 2.532 145 S HA 0.525 4.990 4.470 -0.008 0.000 0.299 145 S C -1.477 172.935 174.600 -0.314 0.000 1.105 145 S CA -0.554 57.581 58.200 -0.109 0.000 1.018 145 S CB 0.251 63.377 63.200 -0.123 0.000 1.021 145 S HN 0.590 nan 8.310 nan 0.000 0.483 146 H N 1.243 120.276 119.070 -0.062 0.000 2.907 146 H HA 0.610 5.161 4.556 -0.009 0.000 0.361 146 H C -0.727 174.598 175.328 -0.005 0.000 1.194 146 H CA -0.683 55.357 56.048 -0.014 0.000 1.152 146 H CB 2.171 31.954 29.762 0.035 0.000 1.867 146 H HN 0.539 nan 8.280 nan 0.000 0.561 147 S N -0.205 115.595 115.700 0.167 0.000 2.599 147 S HA 0.267 4.732 4.470 -0.008 0.000 0.294 147 S C -0.695 174.032 174.600 0.212 0.000 1.094 147 S CA -0.690 57.579 58.200 0.115 0.000 0.931 147 S CB 1.191 64.366 63.200 -0.042 0.000 1.093 147 S HN 0.517 nan 8.310 nan 0.000 0.488 148 H N 0.868 119.758 119.070 -0.301 0.000 2.476 148 H HA 0.498 5.049 4.556 -0.009 0.000 0.256 148 H C 1.064 176.054 175.328 -0.562 0.000 1.321 148 H CA -0.225 55.546 56.048 -0.462 0.000 1.056 148 H CB -0.254 29.082 29.762 -0.711 0.000 1.643 148 H HN 0.630 nan 8.280 nan 0.000 0.541 149 A N 0.477 123.141 122.820 -0.261 0.000 1.902 149 A HA -0.127 4.188 4.320 -0.008 0.000 0.217 149 A C 1.678 179.116 177.584 -0.242 0.000 1.181 149 A CA 0.620 52.502 52.037 -0.259 0.000 0.623 149 A CB -0.135 18.758 19.000 -0.179 0.000 0.818 149 A HN 0.312 nan 8.150 nan 0.000 0.443 150 R N -0.428 119.953 120.500 -0.199 0.000 2.585 150 R HA 0.353 4.688 4.340 -0.008 0.000 0.275 150 R C 1.366 177.592 176.300 -0.124 0.000 1.018 150 R CA 1.258 57.274 56.100 -0.141 0.000 1.072 150 R CB -0.446 29.781 30.300 -0.122 0.000 0.953 150 R HN 0.950 nan 8.270 nan 0.000 0.419 151 G N 3.094 111.874 108.800 -0.035 0.000 5.452 151 G HA2 -0.310 3.645 3.960 -0.008 0.000 0.310 151 G HA3 -0.310 3.645 3.960 -0.008 0.000 0.310 151 G C -0.459 174.593 174.900 0.253 0.000 1.392 151 G CA 0.333 45.486 45.100 0.087 0.000 0.942 151 G HN 0.572 nan 8.290 nan 0.000 0.776 152 W N 1.862 122.996 121.300 -0.277 0.000 3.138 152 W HA 0.568 5.223 4.660 -0.009 0.000 0.331 152 W C 0.331 176.445 176.519 -0.675 0.000 1.166 152 W CA -0.062 57.112 57.345 -0.285 0.000 1.212 152 W CB 1.951 31.428 29.460 0.030 0.000 1.399 152 W HN 0.806 nan 8.180 nan 0.000 0.514 153 S N 3.128 118.530 115.700 -0.497 0.000 2.565 153 S HA 0.691 5.156 4.470 -0.008 0.000 0.274 153 S C -1.206 173.353 174.600 -0.068 0.000 1.309 153 S CA 0.030 57.986 58.200 -0.407 0.000 1.043 153 S CB 1.003 64.005 63.200 -0.329 0.000 0.939 153 S HN 0.521 nan 8.310 nan 0.000 0.504 154 W N -0.078 121.192 121.300 -0.050 0.000 4.122 154 W HA 0.593 5.248 4.660 -0.009 0.000 0.260 154 W C -0.936 175.489 176.519 -0.157 0.000 1.260 154 W CA -0.720 56.569 57.345 -0.094 0.000 1.242 154 W CB -0.228 29.197 29.460 -0.058 0.000 1.181 154 W HN 0.781 nan 8.180 nan 0.000 0.565 155 A N 2.985 125.807 122.820 0.003 0.000 2.240 155 A HA 0.921 5.236 4.320 -0.008 0.000 0.292 155 A C -0.290 177.146 177.584 -0.247 0.000 1.121 155 A CA 0.022 51.956 52.037 -0.172 0.000 0.851 155 A CB 0.460 19.267 19.000 -0.322 0.000 1.167 155 A HN 1.386 nan 8.150 nan 0.000 0.503 156 I N -4.595 115.752 120.570 -0.371 0.000 2.994 156 I HA 0.745 4.910 4.170 -0.008 0.000 0.306 156 I C -1.418 174.430 176.117 -0.449 0.000 1.195 156 I CA -0.710 60.407 61.300 -0.304 0.000 1.001 156 I CB 1.935 39.887 38.000 -0.079 0.000 1.244 156 I HN 0.341 nan 8.210 nan 0.000 0.437 157 F N 2.052 122.016 119.950 0.024 0.000 2.532 157 F HA 0.517 5.039 4.527 -0.009 0.000 0.365 157 F C 0.167 175.979 175.800 0.020 0.000 1.112 157 F CA -0.533 57.477 58.000 0.016 0.000 1.082 157 F CB 1.914 40.900 39.000 -0.024 0.000 1.319 157 F HN 0.421 nan 8.300 nan 0.000 0.457 158 S N 2.771 118.591 115.700 0.200 0.000 2.416 158 S HA 0.523 4.988 4.470 -0.008 0.000 0.287 158 S C -0.092 174.592 174.600 0.140 0.000 1.139 158 S CA -0.487 57.807 58.200 0.157 0.000 1.058 158 S CB 0.590 63.895 63.200 0.176 0.000 0.967 158 S HN 0.281 nan 8.310 nan 0.000 0.495 159 V N 3.304 123.278 119.914 0.101 0.000 2.667 159 V HA 0.747 4.862 4.120 -0.008 0.000 0.308 159 V C 0.946 177.101 176.094 0.102 0.000 1.048 159 V CA -0.603 61.754 62.300 0.095 0.000 0.928 159 V CB 1.874 33.729 31.823 0.053 0.000 1.004 159 V HN 0.861 nan 8.190 nan 0.000 0.444 160 G N 2.448 111.318 108.800 0.117 0.000 2.782 160 G HA2 0.502 4.457 3.960 -0.008 0.000 0.201 160 G HA3 0.502 4.457 3.960 -0.008 0.000 0.201 160 G C -2.524 172.451 174.900 0.126 0.000 1.374 160 G CA -1.317 43.853 45.100 0.116 0.000 1.039 160 G HN 0.575 nan 8.290 nan 0.000 0.576 161 P HA 0.037 nan 4.420 nan 0.000 0.238 161 P C 0.399 177.775 177.300 0.126 0.000 1.090 161 P CA 0.119 63.285 63.100 0.111 0.000 0.944 161 P CB -0.547 31.220 31.700 0.110 0.000 0.881 162 V N 0.877 120.872 119.914 0.134 0.000 2.834 162 V HA 0.543 4.658 4.120 -0.008 0.000 0.301 162 V C 0.557 176.652 176.094 0.001 0.000 1.066 162 V CA -0.456 61.959 62.300 0.191 0.000 1.052 162 V CB 1.488 33.498 31.823 0.312 0.000 1.021 162 V HN 0.441 nan 8.190 nan 0.000 0.480 163 S N 4.295 119.937 115.700 -0.097 0.000 2.571 163 S HA 0.576 5.041 4.470 -0.008 0.000 0.238 163 S C -2.431 171.734 174.600 -0.724 0.000 1.153 163 S CA -0.764 57.258 58.200 -0.297 0.000 1.141 163 S CB 1.034 64.176 63.200 -0.096 0.000 1.133 163 S HN 0.962 nan 8.310 nan 0.000 0.464 164 P HA 0.558 nan 4.420 nan 0.000 0.281 164 P C 0.034 177.056 177.300 -0.464 0.000 1.264 164 P CA -0.572 61.712 63.100 -1.360 0.000 0.824 164 P CB 1.720 32.575 31.700 -1.408 0.000 1.092 165 S N -0.072 115.513 115.700 -0.191 0.000 3.265 165 S HA 0.259 4.724 4.470 -0.008 0.000 0.259 165 S C 1.373 175.968 174.600 -0.009 0.000 1.089 165 S CA -0.323 57.835 58.200 -0.069 0.000 0.811 165 S CB 0.476 63.670 63.200 -0.010 0.000 0.858 165 S HN 0.294 nan 8.310 nan 0.000 0.452 166 R N 0.770 121.308 120.500 0.064 0.000 1.895 166 R HA 0.487 4.822 4.340 -0.008 0.000 0.129 166 R C -0.188 176.176 176.300 0.107 0.000 2.021 166 R CA -0.420 55.722 56.100 0.070 0.000 1.709 166 R CB 0.218 30.559 30.300 0.069 0.000 1.397 166 R HN 0.030 nan 8.270 nan 0.000 0.484 167 R N 0.757 121.340 120.500 0.139 0.000 2.346 167 R HA 0.218 4.553 4.340 -0.008 0.000 0.311 167 R C -1.039 175.407 176.300 0.243 0.000 0.983 167 R CA -0.193 55.988 56.100 0.135 0.000 0.880 167 R CB 1.385 31.712 30.300 0.046 0.000 1.100 167 R HN 0.421 nan 8.270 nan 0.000 0.453 168 W N 2.923 124.172 121.300 -0.084 0.000 2.483 168 W HA 0.263 4.919 4.660 -0.007 0.000 0.291 168 W C -0.962 175.470 176.519 -0.144 0.000 0.997 168 W CA -0.298 56.973 57.345 -0.122 0.000 1.591 168 W CB 1.787 31.235 29.460 -0.020 0.000 1.434 168 W HN 0.424 nan 8.180 nan 0.000 0.420 169 S N 3.015 118.495 115.700 -0.367 0.000 2.541 169 S HA 0.653 5.118 4.470 -0.008 0.000 0.280 169 S C -1.519 172.752 174.600 -0.549 0.000 1.112 169 S CA -0.221 57.817 58.200 -0.270 0.000 0.925 169 S CB 1.303 64.429 63.200 -0.122 0.000 1.067 169 S HN 0.278 nan 8.310 nan 0.000 0.479 170 Y N 1.946 122.164 120.300 -0.138 0.000 2.409 170 Y HA 0.646 5.191 4.550 -0.009 0.000 0.343 170 Y C 0.494 176.317 175.900 -0.127 0.000 0.973 170 Y CA -0.820 57.184 58.100 -0.161 0.000 1.064 170 Y CB 1.683 40.042 38.460 -0.168 0.000 1.207 170 Y HN 0.436 nan 8.280 nan 0.000 0.452 171 R N 1.773 122.270 120.500 -0.006 0.000 2.628 171 R HA 0.720 5.055 4.340 -0.008 0.000 0.288 171 R C -1.378 174.846 176.300 -0.128 0.000 0.980 171 R CA -0.755 55.293 56.100 -0.088 0.000 0.891 171 R CB 1.786 32.008 30.300 -0.131 0.000 1.188 171 R HN 0.890 nan 8.270 nan 0.000 0.450 172 C N 0.603 119.790 119.300 -0.187 0.000 2.562 172 C HA 0.757 5.212 4.460 -0.008 0.000 0.332 172 C C -0.639 174.160 174.990 -0.319 0.000 1.201 172 C CA -0.832 58.104 59.018 -0.136 0.000 1.803 172 C CB 0.451 28.195 27.740 0.007 0.000 2.328 172 C HN 0.790 nan 8.230 nan 0.000 0.500 173 Y N 0.349 120.663 120.300 0.024 0.000 2.659 173 Y HA 0.776 5.321 4.550 -0.008 0.000 0.333 173 Y C 0.490 176.378 175.900 -0.019 0.000 1.064 173 Y CA -0.189 57.924 58.100 0.022 0.000 1.141 173 Y CB 2.090 40.553 38.460 0.005 0.000 1.316 173 Y HN 1.144 nan 8.280 nan 0.000 0.509 174 A N 0.912 123.856 122.820 0.207 0.000 2.488 174 A HA 0.755 5.070 4.320 -0.008 0.000 0.298 174 A C -2.011 175.668 177.584 0.158 0.000 1.044 174 A CA -0.562 51.525 52.037 0.084 0.000 0.693 174 A CB 0.945 19.990 19.000 0.074 0.000 1.272 174 A HN 0.803 nan 8.150 nan 0.000 0.402 175 Y N -0.321 119.924 120.300 -0.092 0.000 2.764 175 Y HA 0.828 5.372 4.550 -0.008 0.000 0.331 175 Y C -1.478 174.408 175.900 -0.024 0.000 1.280 175 Y CA -1.035 57.051 58.100 -0.023 0.000 1.065 175 Y CB 0.911 39.349 38.460 -0.037 0.000 1.319 175 Y HN 0.546 nan 8.280 nan 0.000 0.453 176 D N -0.404 120.095 120.400 0.165 0.000 2.433 176 D HA 0.321 4.956 4.640 -0.008 0.000 0.236 176 D C 0.049 176.461 176.300 0.188 0.000 1.026 176 D CA -0.435 53.583 54.000 0.030 0.000 0.884 176 D CB 2.678 43.507 40.800 0.047 0.000 1.384 176 D HN 0.682 nan 8.370 nan 0.000 0.477 177 S N 1.452 117.186 115.700 0.057 0.000 2.469 177 S HA -0.133 4.332 4.470 -0.008 0.000 0.238 177 S C 1.432 176.086 174.600 0.090 0.000 0.998 177 S CA 0.763 59.024 58.200 0.102 0.000 0.957 177 S CB -0.314 62.900 63.200 0.022 0.000 0.764 177 S HN 0.514 nan 8.310 nan 0.000 0.514 178 N N 1.279 120.030 118.700 0.085 0.000 2.205 178 N HA -0.080 4.655 4.740 -0.008 0.000 0.186 178 N C 0.392 175.952 175.510 0.084 0.000 1.015 178 N CA 1.179 54.274 53.050 0.075 0.000 0.862 178 N CB 0.077 38.607 38.487 0.071 0.000 0.986 178 N HN 0.368 nan 8.380 nan 0.000 0.429 179 S N -1.262 114.497 115.700 0.099 0.000 2.511 179 S HA 0.274 4.739 4.470 -0.008 0.000 0.233 179 S C -2.676 171.868 174.600 -0.094 0.000 1.104 179 S CA -1.189 57.032 58.200 0.035 0.000 1.129 179 S CB 1.781 65.056 63.200 0.124 0.000 1.159 179 S HN -0.099 nan 8.310 nan 0.000 0.451 180 P HA 0.119 nan 4.420 nan 0.000 0.245 180 P C 0.017 176.947 177.300 -0.616 0.000 1.212 180 P CA 0.305 62.988 63.100 -0.695 0.000 0.774 180 P CB -0.515 30.815 31.700 -0.618 0.000 0.999 181 Y N -1.914 118.280 120.300 -0.176 0.000 2.483 181 Y HA 0.226 4.771 4.550 -0.008 0.000 0.258 181 Y C 1.097 176.550 175.900 -0.744 0.000 1.083 181 Y CA -0.405 57.383 58.100 -0.520 0.000 1.283 181 Y CB -0.139 38.131 38.460 -0.317 0.000 1.178 181 Y HN -0.363 nan 8.280 nan 0.000 0.515 182 V N 2.514 122.317 119.914 -0.184 0.000 2.348 182 V HA 0.167 4.282 4.120 -0.008 0.000 0.270 182 V C -0.807 175.406 176.094 0.198 0.000 1.037 182 V CA -0.792 61.461 62.300 -0.079 0.000 0.872 182 V CB -0.230 31.622 31.823 0.048 0.000 1.002 182 V HN 0.196 nan 8.190 nan 0.000 0.464 183 W N 1.953 123.250 121.300 -0.005 0.000 2.850 183 W HA 0.664 5.319 4.660 -0.008 0.000 0.349 183 W C 0.748 177.347 176.519 0.133 0.000 1.133 183 W CA -1.272 56.119 57.345 0.076 0.000 1.117 183 W CB 1.278 30.743 29.460 0.008 0.000 1.442 183 W HN 0.576 nan 8.180 nan 0.000 0.575 184 S N 0.361 116.338 115.700 0.462 0.000 2.625 184 S HA 0.590 5.055 4.470 -0.008 0.000 0.262 184 S C -0.098 174.736 174.600 0.390 0.000 1.223 184 S CA -0.494 57.904 58.200 0.331 0.000 0.993 184 S CB 0.048 63.395 63.200 0.246 0.000 1.051 184 S HN 0.281 nan 8.310 nan 0.000 0.562 185 L N 2.049 123.419 121.223 0.244 0.000 2.371 185 L HA 0.412 4.747 4.340 -0.008 0.000 0.272 185 L C -1.845 175.058 176.870 0.055 0.000 1.124 185 L CA -1.954 53.000 54.840 0.190 0.000 0.816 185 L CB -0.111 42.008 42.059 0.101 0.000 1.129 185 L HN 0.550 nan 8.230 nan 0.000 0.448 186 P HA 0.046 nan 4.420 nan 0.000 0.269 186 P C -0.534 176.627 177.300 -0.232 0.000 1.217 186 P CA -0.229 62.594 63.100 -0.462 0.000 0.783 186 P CB 0.655 32.157 31.700 -0.329 0.000 0.898 187 S N 0.110 115.658 115.700 -0.253 0.000 2.652 187 S HA 0.108 4.573 4.470 -0.008 0.000 0.270 187 S C -0.026 174.515 174.600 -0.098 0.000 1.243 187 S CA -0.328 57.789 58.200 -0.138 0.000 0.999 187 S CB 0.061 63.188 63.200 -0.122 0.000 0.973 187 S HN 0.453 nan 8.310 nan 0.000 0.544 188 D N 1.642 122.003 120.400 -0.066 0.000 2.451 188 D HA 0.013 4.648 4.640 -0.008 0.000 0.254 188 D C 0.042 176.320 176.300 -0.037 0.000 1.204 188 D CA 0.129 54.102 54.000 -0.044 0.000 0.896 188 D CB -0.052 40.726 40.800 -0.036 0.000 1.136 188 D HN 0.386 nan 8.370 nan 0.000 0.499 189 L N 4.467 125.671 121.223 -0.030 0.000 2.776 189 L HA -0.108 4.227 4.340 -0.008 0.000 0.283 189 L C -0.705 176.167 176.870 0.002 0.000 1.194 189 L CA 0.149 54.978 54.840 -0.018 0.000 0.947 189 L CB 0.164 42.214 42.059 -0.013 0.000 1.255 189 L HN 0.346 nan 8.230 nan 0.000 0.481 190 L N 6.397 127.633 121.223 0.023 0.000 2.265 190 L HA 0.374 4.709 4.340 -0.008 0.000 0.289 190 L C -0.270 176.655 176.870 0.092 0.000 1.033 190 L CA 0.043 54.913 54.840 0.050 0.000 0.814 190 L CB 1.336 43.426 42.059 0.052 0.000 1.203 190 L HN 0.682 nan 8.230 nan 0.000 0.423 191 E N 5.236 125.483 120.200 0.079 0.000 2.109 191 E HA 0.332 4.677 4.350 -0.008 0.000 0.278 191 E C -1.020 175.659 176.600 0.133 0.000 0.954 191 E CA -0.603 55.861 56.400 0.106 0.000 0.779 191 E CB 0.856 30.599 29.700 0.071 0.000 1.093 191 E HN 0.689 nan 8.360 nan 0.000 0.401 192 L N 5.221 126.573 121.223 0.216 0.000 2.453 192 L HA 0.163 4.498 4.340 -0.008 0.000 0.272 192 L C -0.452 176.516 176.870 0.163 0.000 1.182 192 L CA -0.184 54.793 54.840 0.228 0.000 0.858 192 L CB 0.337 42.646 42.059 0.416 0.000 1.120 192 L HN 0.535 nan 8.230 nan 0.000 0.474 193 L N 4.422 125.706 121.223 0.101 0.000 2.313 193 L HA 0.625 4.960 4.340 -0.008 0.000 0.283 193 L C -0.531 176.352 176.870 0.022 0.000 1.013 193 L CA -0.489 54.382 54.840 0.052 0.000 0.816 193 L CB 1.717 43.794 42.059 0.031 0.000 1.236 193 L HN 0.183 nan 8.230 nan 0.000 0.419 194 V N 2.542 122.452 119.914 -0.007 0.000 2.638 194 V HA 0.588 4.703 4.120 -0.008 0.000 0.306 194 V C -1.637 174.425 176.094 -0.053 0.000 1.052 194 V CA -0.908 61.365 62.300 -0.044 0.000 0.885 194 V CB 1.907 33.681 31.823 -0.082 0.000 0.999 194 V HN 0.780 nan 8.190 nan 0.000 0.424 195 P HA 0.729 nan 4.420 nan 0.000 0.297 195 P C -0.218 177.042 177.300 -0.067 0.000 1.307 195 P CA -0.248 62.814 63.100 -0.063 0.000 0.773 195 P CB 1.215 32.870 31.700 -0.075 0.000 1.265 196 G N 0.000 108.766 108.800 -0.056 0.000 5.446 196 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 196 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 196 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925