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 1g42_1_A DATA FIRST_RESID 3 DATA SEQUENCE LGAKPFGEKK FIEIKGRRMA YIDEGTGDPI LFQHGNPTSS YLWRNIMPHC DATA SEQUENCE AGLGRLIACD LIGMGDSDKL DPSGPERYAY AEHRDYLDAL WEALDLGDRV DATA SEQUENCE VLVVHDWGSA LGFDWARRHR ERVQGIAYME AIAMPIEWAD FPEQDRDLFQ DATA SEQUENCE AFRSQAGEEL VLQDNVFVEQ VLPGLILRPL SEAEMAAYRE PFLAAGEARR DATA SEQUENCE PTLSWPRQIP IAGTPADVVA IARDYAGWLS ESPIPKLFIN AEPGALTTGR DATA SEQUENCE MRDFCRTWPN QTEITVAGAH FIQEDSPDEI GAAIAAFVXR LRPA 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 0.000 176.868 176.870 -0.003 0.000 1.165 3 L CA 0.000 54.843 54.840 0.004 0.000 0.813 3 L CB 0.000 42.063 42.059 0.006 0.000 0.961 4 G N -0.739 108.057 108.800 -0.006 0.000 2.301 4 G HA2 0.486 4.459 3.960 0.023 0.000 0.290 4 G HA3 0.486 4.459 3.960 0.023 0.000 0.290 4 G C -0.565 174.326 174.900 -0.016 0.000 1.669 4 G CA 0.047 45.143 45.100 -0.006 0.000 0.945 4 G HN 0.866 nan 8.290 nan 0.000 0.710 5 A N 0.989 123.824 122.820 0.026 0.000 2.252 5 A HA 0.449 4.783 4.320 0.023 0.000 0.213 5 A C 1.095 178.755 177.584 0.127 0.000 1.188 5 A CA 0.735 52.827 52.037 0.092 0.000 0.863 5 A CB 0.062 19.127 19.000 0.108 0.000 0.893 5 A HN 0.405 nan 8.150 nan 0.000 0.495 6 K N 1.945 122.379 120.400 0.057 0.000 2.298 6 K HA 0.290 4.623 4.320 0.023 0.000 0.280 6 K C -2.604 174.026 176.600 0.049 0.000 1.032 6 K CA -2.409 53.920 56.287 0.070 0.000 0.958 6 K CB 0.364 32.888 32.500 0.039 0.000 0.978 6 K HN 0.234 nan 8.250 nan 0.000 0.472 7 P HA 0.053 nan 4.420 nan 0.000 0.273 7 P C -0.529 176.825 177.300 0.091 0.000 1.250 7 P CA -0.354 62.803 63.100 0.094 0.000 0.793 7 P CB 0.441 32.239 31.700 0.163 0.000 1.011 8 F N 0.472 120.387 119.950 -0.059 0.000 2.405 8 F HA 0.501 5.041 4.527 0.022 0.000 0.355 8 F C 0.833 176.607 175.800 -0.042 0.000 1.121 8 F CA 0.947 58.911 58.000 -0.060 0.000 1.112 8 F CB 0.229 39.178 39.000 -0.085 0.000 1.126 8 F HN 0.795 nan 8.300 nan 0.000 0.481 9 G N 5.289 113.703 108.800 -0.644 0.000 2.601 9 G HA2 -0.122 3.852 3.960 0.023 0.000 0.252 9 G HA3 -0.122 3.852 3.960 0.023 0.000 0.252 9 G C -0.977 173.783 174.900 -0.234 0.000 1.294 9 G CA 0.073 44.862 45.100 -0.518 0.000 0.912 9 G HN 0.997 nan 8.290 nan 0.000 0.574 10 E N 0.175 120.259 120.200 -0.194 0.000 2.266 10 E HA 0.674 5.037 4.350 0.023 0.000 0.268 10 E C -0.625 175.884 176.600 -0.151 0.000 0.879 10 E CA -1.360 54.965 56.400 -0.124 0.000 0.762 10 E CB 2.113 31.756 29.700 -0.095 0.000 1.199 10 E HN 0.468 nan 8.360 nan 0.000 0.422 11 K N 1.634 121.956 120.400 -0.130 0.000 2.350 11 K HA 0.206 4.540 4.320 0.023 0.000 0.279 11 K C -0.577 175.814 176.600 -0.348 0.000 1.027 11 K CA 0.046 56.169 56.287 -0.274 0.000 0.969 11 K CB 0.580 32.933 32.500 -0.245 0.000 0.954 11 K HN 0.395 nan 8.250 nan 0.000 0.474 12 K N 2.773 122.768 120.400 -0.676 0.000 2.267 12 K HA 0.489 4.823 4.320 0.023 0.000 0.246 12 K C -0.950 175.179 176.600 -0.785 0.000 0.954 12 K CA -0.771 55.154 56.287 -0.604 0.000 0.824 12 K CB 1.189 33.204 32.500 -0.807 0.000 1.167 12 K HN 0.284 nan 8.250 nan 0.000 0.431 13 F N 1.419 121.307 119.950 -0.103 0.000 2.563 13 F HA 0.609 5.144 4.527 0.014 0.000 0.316 13 F C -0.223 175.706 175.800 0.216 0.000 1.076 13 F CA -0.928 57.126 58.000 0.090 0.000 0.921 13 F CB 1.508 40.539 39.000 0.052 0.000 1.209 13 F HN 0.281 nan 8.300 nan 0.000 0.462 14 I N 1.133 121.962 120.570 0.432 0.000 2.752 14 I HA 0.281 4.465 4.170 0.023 0.000 0.295 14 I C -1.216 175.039 176.117 0.230 0.000 1.219 14 I CA -0.559 60.924 61.300 0.305 0.000 1.030 14 I CB 2.107 40.277 38.000 0.282 0.000 1.259 14 I HN 0.684 nan 8.210 nan 0.000 0.423 15 E N 7.406 127.705 120.200 0.166 0.000 2.223 15 E HA 0.335 4.698 4.350 0.023 0.000 0.282 15 E C -1.408 175.258 176.600 0.110 0.000 1.046 15 E CA -0.408 56.072 56.400 0.133 0.000 0.857 15 E CB 0.782 30.540 29.700 0.097 0.000 1.055 15 E HN 0.340 nan 8.360 nan 0.000 0.409 16 I N 4.890 125.536 120.570 0.126 0.000 2.447 16 I HA 0.129 4.313 4.170 0.023 0.000 0.287 16 I C 0.108 176.270 176.117 0.074 0.000 1.023 16 I CA -0.682 60.673 61.300 0.093 0.000 1.083 16 I CB 1.482 39.563 38.000 0.134 0.000 1.245 16 I HN 0.784 nan 8.210 nan 0.000 0.434 17 K N 4.221 124.604 120.400 -0.030 0.000 3.071 17 K HA -0.242 4.091 4.320 0.023 0.000 0.262 17 K C 0.990 177.606 176.600 0.027 0.000 0.977 17 K CA 0.721 56.958 56.287 -0.083 0.000 0.721 17 K CB -1.393 30.896 32.500 -0.351 0.000 1.293 17 K HN 1.214 nan 8.250 nan 0.000 0.475 18 G N -0.597 108.232 108.800 0.049 0.000 2.162 18 G HA2 -0.333 3.640 3.960 0.023 0.000 0.260 18 G HA3 -0.333 3.640 3.960 0.023 0.000 0.260 18 G C -0.046 174.910 174.900 0.094 0.000 0.976 18 G CA 0.634 45.770 45.100 0.061 0.000 0.655 18 G HN 0.266 nan 8.290 nan 0.000 0.533 19 R N -0.762 119.825 120.500 0.146 0.000 2.919 19 R HA 0.701 5.055 4.340 0.023 0.000 0.260 19 R C -0.067 176.328 176.300 0.158 0.000 1.067 19 R CA -1.125 55.067 56.100 0.153 0.000 1.003 19 R CB 1.142 31.566 30.300 0.206 0.000 1.192 19 R HN 0.282 nan 8.270 nan 0.000 0.488 20 R N 1.241 121.832 120.500 0.153 0.000 2.343 20 R HA 0.467 4.821 4.340 0.023 0.000 0.320 20 R C -0.642 175.809 176.300 0.251 0.000 0.956 20 R CA -0.198 56.027 56.100 0.208 0.000 0.836 20 R CB 0.917 31.332 30.300 0.191 0.000 1.151 20 R HN 0.487 nan 8.270 nan 0.000 0.450 21 M N 3.082 122.845 119.600 0.271 0.000 2.436 21 M HA 0.498 4.991 4.480 0.023 0.000 0.331 21 M C -0.517 175.922 176.300 0.231 0.000 1.135 21 M CA -0.869 54.576 55.300 0.241 0.000 0.987 21 M CB 2.272 34.999 32.600 0.212 0.000 1.687 21 M HN 0.692 nan 8.290 nan 0.000 0.445 22 A N 2.662 125.534 122.820 0.086 0.000 2.325 22 A HA 0.913 5.247 4.320 0.023 0.000 0.333 22 A C -1.415 176.194 177.584 0.042 0.000 1.155 22 A CA -0.387 51.481 52.037 -0.282 0.000 0.814 22 A CB 0.758 19.434 19.000 -0.540 0.000 1.206 22 A HN 0.852 nan 8.150 nan 0.000 0.482 23 Y N -1.433 118.732 120.300 -0.224 0.000 2.713 23 Y HA 0.708 5.269 4.550 0.019 0.000 0.335 23 Y C -1.477 174.390 175.900 -0.055 0.000 1.222 23 Y CA -1.570 56.504 58.100 -0.045 0.000 1.061 23 Y CB 0.576 39.059 38.460 0.039 0.000 1.314 23 Y HN 0.521 nan 8.280 nan 0.000 0.453 24 I N 2.133 122.755 120.570 0.087 0.000 2.412 24 I HA 0.422 4.606 4.170 0.023 0.000 0.296 24 I C -1.200 175.021 176.117 0.173 0.000 0.987 24 I CA -0.426 60.882 61.300 0.013 0.000 1.180 24 I CB 1.765 39.828 38.000 0.105 0.000 1.340 24 I HN 0.639 nan 8.210 nan 0.000 0.455 25 D N 5.960 126.410 120.400 0.085 0.000 2.323 25 D HA 0.259 4.912 4.640 0.023 0.000 0.242 25 D C -1.097 175.246 176.300 0.073 0.000 1.347 25 D CA -0.288 53.813 54.000 0.169 0.000 0.988 25 D CB 1.050 42.042 40.800 0.320 0.000 1.314 25 D HN 0.316 nan 8.370 nan 0.000 0.564 26 E N 1.413 121.666 120.200 0.088 0.000 2.248 26 E HA 0.659 5.022 4.350 0.023 0.000 0.267 26 E C 0.603 177.253 176.600 0.084 0.000 0.877 26 E CA -0.695 55.732 56.400 0.045 0.000 0.759 26 E CB 1.837 31.527 29.700 -0.017 0.000 1.182 26 E HN 0.712 nan 8.360 nan 0.000 0.418 27 G N 1.813 110.644 108.800 0.051 0.000 2.685 27 G HA2 -0.115 3.859 3.960 0.023 0.000 0.387 27 G HA3 -0.115 3.859 3.960 0.023 0.000 0.387 27 G C -0.304 174.622 174.900 0.044 0.000 1.324 27 G CA -0.344 44.789 45.100 0.054 0.000 0.878 27 G HN 0.775 nan 8.290 nan 0.000 0.527 28 T N -2.361 112.215 114.554 0.037 0.000 2.887 28 T HA 1.063 5.427 4.350 0.023 0.000 0.292 28 T C 0.903 175.616 174.700 0.021 0.000 1.087 28 T CA 0.681 62.797 62.100 0.027 0.000 1.009 28 T CB 1.722 70.602 68.868 0.021 0.000 1.203 28 T HN 3.033 nan 8.240 nan 0.000 0.518 29 G N 0.773 109.580 108.800 0.013 0.000 2.447 29 G HA2 0.038 4.011 3.960 0.023 0.000 0.220 29 G HA3 0.038 4.011 3.960 0.023 0.000 0.220 29 G C -1.448 173.449 174.900 -0.005 0.000 1.261 29 G CA -0.575 44.528 45.100 0.004 0.000 1.000 29 G HN 0.941 nan 8.290 nan 0.000 0.515 30 D N 2.152 122.543 120.400 -0.014 0.000 2.424 30 D HA 0.438 5.092 4.640 0.023 0.000 0.244 30 D C -1.957 174.318 176.300 -0.042 0.000 1.134 30 D CA -0.208 53.775 54.000 -0.029 0.000 0.881 30 D CB 0.957 41.736 40.800 -0.034 0.000 1.191 30 D HN 0.148 nan 8.370 nan 0.000 0.445 31 P HA 0.179 nan 4.420 nan 0.000 0.271 31 P C -0.327 176.895 177.300 -0.130 0.000 1.218 31 P CA 0.034 63.075 63.100 -0.098 0.000 0.780 31 P CB 0.650 32.251 31.700 -0.166 0.000 0.901 32 I N 2.938 123.438 120.570 -0.116 0.000 2.466 32 I HA 0.205 4.388 4.170 0.023 0.000 0.279 32 I C -0.621 175.333 176.117 -0.271 0.000 1.033 32 I CA -0.801 60.371 61.300 -0.214 0.000 1.123 32 I CB 1.211 39.158 38.000 -0.089 0.000 1.237 32 I HN 0.112 nan 8.210 nan 0.000 0.460 33 L N 7.589 128.549 121.223 -0.438 0.000 2.255 33 L HA 0.496 4.849 4.340 0.023 0.000 0.289 33 L C -1.018 175.536 176.870 -0.527 0.000 1.046 33 L CA 0.082 54.667 54.840 -0.424 0.000 0.816 33 L CB 0.218 41.886 42.059 -0.653 0.000 1.197 33 L HN 0.180 nan 8.230 nan 0.000 0.427 34 F N 3.718 123.421 119.950 -0.413 0.000 2.405 34 F HA 0.543 5.082 4.527 0.021 0.000 0.355 34 F C 0.299 175.880 175.800 -0.364 0.000 1.121 34 F CA -0.510 57.033 58.000 -0.762 0.000 1.112 34 F CB 1.241 39.456 39.000 -1.308 0.000 1.126 34 F HN 0.399 nan 8.300 nan 0.000 0.481 35 Q N 4.214 124.039 119.800 0.041 0.000 2.327 35 Q HA 0.195 4.548 4.340 0.023 0.000 0.270 35 Q C -0.288 176.124 176.000 0.687 0.000 1.022 35 Q CA -0.655 55.382 55.803 0.391 0.000 0.773 35 Q CB 0.612 29.538 28.738 0.314 0.000 1.251 35 Q HN 0.680 nan 8.270 nan 0.000 0.457 36 H N 1.273 120.825 119.070 0.804 0.000 2.581 36 H HA 0.717 5.286 4.556 0.021 0.000 0.369 36 H C -0.306 175.248 175.328 0.377 0.000 1.351 36 H CA -0.037 56.385 56.048 0.623 0.000 1.434 36 H CB 0.757 30.810 29.762 0.486 0.000 1.558 36 H HN 0.630 nan 8.280 nan 0.000 0.608 37 G N -0.059 108.966 108.800 0.375 0.000 3.264 37 G HA2 0.136 4.109 3.960 0.023 0.000 0.168 37 G HA3 0.136 4.109 3.960 0.023 0.000 0.168 37 G C -0.777 174.303 174.900 0.300 0.000 1.145 37 G CA -0.832 44.351 45.100 0.137 0.000 0.855 37 G HN 0.691 nan 8.290 nan 0.000 0.629 38 N N 1.171 119.958 118.700 0.146 0.000 2.438 38 N HA 0.520 5.274 4.740 0.023 0.000 0.282 38 N C -2.377 173.338 175.510 0.342 0.000 1.037 38 N CA -1.917 51.210 53.050 0.128 0.000 0.942 38 N CB 2.260 40.667 38.487 -0.134 0.000 1.136 38 N HN 0.097 nan 8.380 nan 0.000 0.481 39 P HA 0.185 nan 4.420 nan 0.000 0.223 39 P C -0.568 176.921 177.300 0.315 0.000 1.878 39 P CA -0.255 62.932 63.100 0.145 0.000 1.038 39 P CB 0.080 31.751 31.700 -0.050 0.000 1.774 40 T N -2.150 112.638 114.554 0.390 0.000 2.946 40 T HA 0.716 5.080 4.350 0.023 0.000 0.295 40 T C 0.489 175.206 174.700 0.029 0.000 1.143 40 T CA -0.331 61.981 62.100 0.354 0.000 0.944 40 T CB 0.646 69.751 68.868 0.395 0.000 1.800 40 T HN 0.281 nan 8.240 nan 0.000 0.590 41 S N -1.271 114.282 115.700 -0.245 0.000 2.755 41 S HA 0.363 4.847 4.470 0.023 0.000 0.286 41 S C 1.295 175.786 174.600 -0.182 0.000 1.207 41 S CA 0.023 57.745 58.200 -0.798 0.000 0.892 41 S CB 0.538 63.617 63.200 -0.202 0.000 1.240 41 S HN 1.256 nan 8.310 nan 0.000 0.525 42 S N 0.062 115.827 115.700 0.109 0.000 2.419 42 S HA -0.203 4.281 4.470 0.023 0.000 0.235 42 S C 1.527 176.310 174.600 0.304 0.000 1.019 42 S CA 1.477 59.906 58.200 0.381 0.000 0.982 42 S CB -1.234 62.149 63.200 0.305 0.000 0.789 42 S HN 0.804 nan 8.310 nan 0.000 0.490 43 Y N 2.082 122.403 120.300 0.036 0.000 2.298 43 Y HA -0.110 4.453 4.550 0.021 0.000 0.287 43 Y C 2.063 177.932 175.900 -0.051 0.000 1.164 43 Y CA 1.240 59.306 58.100 -0.057 0.000 1.229 43 Y CB -0.497 37.817 38.460 -0.243 0.000 0.977 43 Y HN 0.336 nan 8.280 nan 0.000 0.538 44 L N -0.797 120.460 121.223 0.057 0.000 2.127 44 L HA -0.197 4.157 4.340 0.023 0.000 0.211 44 L C 1.145 177.798 176.870 -0.362 0.000 1.089 44 L CA 1.912 56.673 54.840 -0.132 0.000 0.757 44 L CB -0.646 41.247 42.059 -0.276 0.000 0.899 44 L HN 0.332 nan 8.230 nan 0.000 0.434 45 W N -0.122 121.158 121.300 -0.033 0.000 3.316 45 W HA 0.201 4.874 4.660 0.022 0.000 0.327 45 W C 2.240 178.585 176.519 -0.289 0.000 1.232 45 W CA 0.062 57.313 57.345 -0.157 0.000 1.805 45 W CB -0.291 29.041 29.460 -0.215 0.000 1.090 45 W HN 0.114 nan 8.180 nan 0.000 0.654 46 R N 0.806 121.231 120.500 -0.125 0.000 2.117 46 R HA -0.186 4.168 4.340 0.023 0.000 0.243 46 R C 0.977 177.180 176.300 -0.161 0.000 1.143 46 R CA 1.815 57.819 56.100 -0.160 0.000 0.968 46 R CB -0.743 29.357 30.300 -0.334 0.000 0.863 46 R HN 0.129 nan 8.270 nan 0.000 0.444 47 N N -0.014 118.603 118.700 -0.138 0.000 2.280 47 N HA 0.157 4.911 4.740 0.023 0.000 0.192 47 N C 1.362 176.876 175.510 0.006 0.000 1.109 47 N CA 0.463 53.475 53.050 -0.064 0.000 0.855 47 N CB 0.479 38.941 38.487 -0.042 0.000 0.974 47 N HN 0.359 nan 8.380 nan 0.000 0.482 48 I N 0.051 120.595 120.570 -0.043 0.000 3.039 48 I HA 0.053 4.236 4.170 0.023 0.000 0.270 48 I C 1.972 178.032 176.117 -0.095 0.000 1.150 48 I CA 0.311 61.624 61.300 0.022 0.000 1.448 48 I CB 0.042 38.141 38.000 0.165 0.000 1.197 48 I HN -0.071 nan 8.210 nan 0.000 0.450 49 M N 0.845 120.151 119.600 -0.490 0.000 2.144 49 M HA -0.155 4.339 4.480 0.023 0.000 0.260 49 M C -0.612 175.287 176.300 -0.667 0.000 1.067 49 M CA 2.224 57.016 55.300 -0.848 0.000 1.095 49 M CB -1.470 30.311 32.600 -1.366 0.000 1.365 49 M HN 0.067 nan 8.290 nan 0.000 0.406 50 P HA -0.147 nan 4.420 nan 0.000 0.218 50 P C 0.706 177.909 177.300 -0.161 0.000 1.148 50 P CA 1.400 64.302 63.100 -0.330 0.000 0.822 50 P CB -0.212 31.361 31.700 -0.212 0.000 0.784 51 H N -2.560 116.441 119.070 -0.114 0.000 2.518 51 H HA -0.019 4.550 4.556 0.022 0.000 0.289 51 H C 1.155 176.483 175.328 -0.000 0.000 1.051 51 H CA 0.869 56.898 56.048 -0.032 0.000 1.280 51 H CB -0.832 28.926 29.762 -0.008 0.000 1.380 51 H HN 0.173 nan 8.280 nan 0.000 0.566 52 C N 0.912 120.272 119.300 0.100 0.000 2.693 52 C HA 0.542 5.016 4.460 0.023 0.000 0.286 52 C C 1.232 176.265 174.990 0.073 0.000 1.277 52 C CA -0.476 58.604 59.018 0.104 0.000 1.705 52 C CB -1.570 26.272 27.740 0.170 0.000 1.879 52 C HN 0.549 nan 8.230 nan 0.000 0.607 53 A N 0.561 123.411 122.820 0.050 0.000 2.566 53 A HA 0.409 4.742 4.320 0.023 0.000 0.245 53 A C 1.500 179.118 177.584 0.057 0.000 1.056 53 A CA 1.220 53.300 52.037 0.071 0.000 0.757 53 A CB -0.482 18.555 19.000 0.061 0.000 0.979 53 A HN 1.526 nan 8.150 nan 0.000 0.508 54 G N 1.206 110.043 108.800 0.062 0.000 2.184 54 G HA2 -0.265 3.709 3.960 0.023 0.000 0.264 54 G HA3 -0.265 3.709 3.960 0.023 0.000 0.264 54 G C 0.607 175.529 174.900 0.035 0.000 0.975 54 G CA 0.651 45.777 45.100 0.043 0.000 0.642 54 G HN 0.882 nan 8.290 nan 0.000 0.536 55 L N 0.117 121.365 121.223 0.042 0.000 2.567 55 L HA 0.526 4.880 4.340 0.023 0.000 0.225 55 L C 1.440 178.322 176.870 0.021 0.000 1.119 55 L CA 0.665 55.521 54.840 0.028 0.000 0.871 55 L CB 0.013 42.092 42.059 0.033 0.000 1.036 55 L HN 0.745 nan 8.230 nan 0.000 0.459 56 G N -0.070 108.752 108.800 0.036 0.000 2.327 56 G HA2 0.092 4.065 3.960 0.023 0.000 0.291 56 G HA3 0.092 4.065 3.960 0.023 0.000 0.291 56 G C -1.545 173.386 174.900 0.051 0.000 1.290 56 G CA -0.926 44.190 45.100 0.027 0.000 0.857 56 G HN -0.061 nan 8.290 nan 0.000 0.520 57 R N 0.587 121.110 120.500 0.038 0.000 2.248 57 R HA 0.445 4.798 4.340 0.023 0.000 0.337 57 R C -0.229 176.123 176.300 0.087 0.000 1.085 57 R CA -0.422 55.712 56.100 0.055 0.000 0.934 57 R CB -0.213 30.103 30.300 0.026 0.000 1.034 57 R HN 0.377 nan 8.270 nan 0.000 0.465 58 L N 7.258 128.570 121.223 0.149 0.000 2.283 58 L HA 0.362 4.715 4.340 0.023 0.000 0.287 58 L C -0.114 176.886 176.870 0.217 0.000 1.073 58 L CA -0.206 54.770 54.840 0.225 0.000 0.822 58 L CB 0.547 42.758 42.059 0.253 0.000 1.186 58 L HN 0.536 nan 8.230 nan 0.000 0.436 59 I N 2.963 123.661 120.570 0.214 0.000 2.509 59 I HA 0.712 4.896 4.170 0.023 0.000 0.293 59 I C -0.156 176.097 176.117 0.226 0.000 1.020 59 I CA -0.567 60.843 61.300 0.185 0.000 1.088 59 I CB 2.187 40.220 38.000 0.054 0.000 1.267 59 I HN 0.639 nan 8.210 nan 0.000 0.430 60 A N 4.982 127.952 122.820 0.249 0.000 2.476 60 A HA 0.613 4.947 4.320 0.023 0.000 0.280 60 A C -0.994 176.807 177.584 0.361 0.000 1.081 60 A CA -0.385 51.825 52.037 0.289 0.000 0.753 60 A CB 0.745 19.904 19.000 0.264 0.000 1.248 60 A HN 0.743 nan 8.150 nan 0.000 0.424 61 C N 1.410 120.954 119.300 0.408 0.000 2.370 61 C HA 0.612 5.085 4.460 0.023 0.000 0.354 61 C C -0.110 175.163 174.990 0.471 0.000 1.218 61 C CA -0.542 58.727 59.018 0.418 0.000 2.154 61 C CB 0.782 28.762 27.740 0.399 0.000 2.391 61 C HN 0.769 nan 8.230 nan 0.000 0.540 62 D N 2.290 122.926 120.400 0.394 0.000 2.280 62 D HA 0.367 5.020 4.640 0.023 0.000 0.243 62 D C 0.164 176.721 176.300 0.430 0.000 1.129 62 D CA 0.063 54.332 54.000 0.448 0.000 0.848 62 D CB 0.815 41.750 40.800 0.226 0.000 1.107 62 D HN 0.386 nan 8.370 nan 0.000 0.471 63 L N 1.989 123.555 121.223 0.571 0.000 2.499 63 L HA 0.019 4.372 4.340 0.023 0.000 0.281 63 L C 1.004 178.075 176.870 0.334 0.000 1.234 63 L CA -0.493 54.588 54.840 0.401 0.000 0.839 63 L CB 0.210 42.535 42.059 0.444 0.000 1.104 63 L HN 0.307 nan 8.230 nan 0.000 0.500 64 I N 1.923 122.621 120.570 0.213 0.000 2.845 64 I HA 0.068 4.251 4.170 0.023 0.000 0.296 64 I C 1.203 177.389 176.117 0.115 0.000 1.216 64 I CA 1.575 62.880 61.300 0.009 0.000 1.438 64 I CB 0.560 38.311 38.000 -0.415 0.000 1.342 64 I HN 0.771 nan 8.210 nan 0.000 0.577 65 G N 5.401 114.266 108.800 0.108 0.000 2.184 65 G HA2 -0.277 3.696 3.960 0.023 0.000 0.264 65 G HA3 -0.277 3.696 3.960 0.023 0.000 0.264 65 G C 0.224 175.166 174.900 0.069 0.000 0.975 65 G CA 0.666 45.818 45.100 0.087 0.000 0.642 65 G HN 0.579 nan 8.290 nan 0.000 0.536 66 M N -1.048 118.642 119.600 0.150 0.000 2.727 66 M HA 0.602 5.095 4.480 0.023 0.000 0.300 66 M C 1.302 177.636 176.300 0.058 0.000 1.246 66 M CA -0.098 55.302 55.300 0.166 0.000 0.835 66 M CB 1.832 34.689 32.600 0.427 0.000 1.755 66 M HN 1.222 nan 8.290 nan 0.000 0.473 67 G N 0.862 109.629 108.800 -0.055 0.000 2.634 67 G HA2 -0.250 3.724 3.960 0.023 0.000 0.309 67 G HA3 -0.250 3.724 3.960 0.023 0.000 0.309 67 G C 0.035 174.903 174.900 -0.053 0.000 1.265 67 G CA 0.589 45.651 45.100 -0.063 0.000 0.998 67 G HN 0.816 nan 8.290 nan 0.000 0.551 68 D N 1.204 121.615 120.400 0.018 0.000 2.340 68 D HA 0.297 4.950 4.640 0.023 0.000 0.217 68 D C 0.979 177.389 176.300 0.183 0.000 1.081 68 D CA 0.583 54.643 54.000 0.100 0.000 0.842 68 D CB 0.235 41.128 40.800 0.154 0.000 0.934 68 D HN 0.246 nan 8.370 nan 0.000 0.511 69 S N 1.027 116.803 115.700 0.127 0.000 2.592 69 S HA 0.083 4.567 4.470 0.023 0.000 0.271 69 S C 0.190 174.858 174.600 0.113 0.000 1.326 69 S CA -0.605 57.687 58.200 0.153 0.000 1.024 69 S CB 1.352 64.638 63.200 0.143 0.000 0.921 69 S HN 0.066 nan 8.310 nan 0.000 0.527 70 D N 2.198 122.665 120.400 0.111 0.000 2.400 70 D HA 0.115 4.768 4.640 0.023 0.000 0.238 70 D C 0.261 176.588 176.300 0.045 0.000 1.157 70 D CA 0.284 54.324 54.000 0.067 0.000 0.889 70 D CB 0.466 41.302 40.800 0.060 0.000 1.199 70 D HN 0.186 nan 8.370 nan 0.000 0.436 71 K N 1.077 121.508 120.400 0.052 0.000 2.098 71 K HA 0.356 4.689 4.320 0.023 0.000 0.257 71 K C -0.087 176.540 176.600 0.044 0.000 0.999 71 K CA -0.528 55.824 56.287 0.107 0.000 0.924 71 K CB 0.726 33.287 32.500 0.101 0.000 1.028 71 K HN 0.340 nan 8.250 nan 0.000 0.466 72 L N 3.231 124.471 121.223 0.028 0.000 2.314 72 L HA 0.202 4.556 4.340 0.023 0.000 0.275 72 L C -0.206 176.583 176.870 -0.135 0.000 1.068 72 L CA -0.460 54.266 54.840 -0.189 0.000 0.894 72 L CB 0.515 42.243 42.059 -0.552 0.000 1.275 72 L HN 0.288 nan 8.230 nan 0.000 0.432 73 D N 4.538 124.901 120.400 -0.060 0.000 2.175 73 D HA 0.366 5.019 4.640 0.023 0.000 0.248 73 D C -1.882 174.389 176.300 -0.049 0.000 1.047 73 D CA -0.945 53.031 54.000 -0.039 0.000 0.883 73 D CB 1.689 42.483 40.800 -0.009 0.000 1.180 73 D HN 0.297 nan 8.370 nan 0.000 0.438 74 P HA 0.104 nan 4.420 nan 0.000 0.281 74 P C -0.438 176.825 177.300 -0.061 0.000 1.252 74 P CA -0.333 62.744 63.100 -0.038 0.000 0.778 74 P CB 1.198 32.880 31.700 -0.029 0.000 0.895 75 S N 1.299 116.981 115.700 -0.030 0.000 2.646 75 S HA 0.789 5.273 4.470 0.023 0.000 0.276 75 S C 0.123 174.720 174.600 -0.004 0.000 1.222 75 S CA 0.216 58.402 58.200 -0.023 0.000 1.014 75 S CB 0.641 63.901 63.200 0.100 0.000 0.991 75 S HN 0.855 nan 8.310 nan 0.000 0.533 76 G N 2.235 111.032 108.800 -0.005 0.000 2.428 76 G HA2 0.403 4.376 3.960 0.023 0.000 0.304 76 G HA3 0.403 4.376 3.960 0.023 0.000 0.304 76 G C -2.794 172.108 174.900 0.003 0.000 1.303 76 G CA -0.677 44.424 45.100 0.001 0.000 0.825 76 G HN 0.395 nan 8.290 nan 0.000 0.484 77 P HA -0.008 nan 4.420 nan 0.000 0.218 77 P C 1.133 178.427 177.300 -0.009 0.000 1.146 77 P CA 1.316 64.418 63.100 0.003 0.000 0.813 77 P CB 0.243 31.948 31.700 0.008 0.000 0.778 78 E N -1.646 118.537 120.200 -0.027 0.000 2.474 78 E HA 0.025 4.389 4.350 0.023 0.000 0.194 78 E C 0.912 177.458 176.600 -0.090 0.000 1.041 78 E CA -0.147 56.226 56.400 -0.044 0.000 0.874 78 E CB 0.078 29.753 29.700 -0.040 0.000 0.914 78 E HN 0.061 nan 8.360 nan 0.000 0.498 79 R N -0.341 120.088 120.500 -0.119 0.000 2.500 79 R HA 0.079 4.432 4.340 0.023 0.000 0.277 79 R C -0.802 175.368 176.300 -0.216 0.000 1.026 79 R CA -0.236 55.696 56.100 -0.279 0.000 1.058 79 R CB 0.120 30.170 30.300 -0.416 0.000 1.078 79 R HN 0.002 nan 8.270 nan 0.000 0.509 80 Y N -0.911 119.207 120.300 -0.303 0.000 4.272 80 Y HA -0.255 4.308 4.550 0.022 0.000 0.232 80 Y C 0.070 175.702 175.900 -0.447 0.000 1.149 80 Y CA 0.534 58.355 58.100 -0.466 0.000 1.961 80 Y CB -2.439 35.763 38.460 -0.430 0.000 1.611 80 Y HN 0.674 nan 8.280 nan 0.000 0.682 81 A N -0.439 122.265 122.820 -0.193 0.000 2.296 81 A HA 0.390 4.724 4.320 0.023 0.000 0.264 81 A C 1.085 178.608 177.584 -0.101 0.000 1.097 81 A CA 0.190 52.144 52.037 -0.139 0.000 0.811 81 A CB 0.132 19.110 19.000 -0.036 0.000 1.072 81 A HN 0.447 nan 8.150 nan 0.000 0.495 82 Y N 1.045 121.283 120.300 -0.104 0.000 2.114 82 Y HA -0.246 4.320 4.550 0.027 0.000 0.282 82 Y C 2.425 178.411 175.900 0.144 0.000 1.165 82 Y CA 2.907 61.060 58.100 0.089 0.000 1.148 82 Y CB -0.511 38.080 38.460 0.219 0.000 0.972 82 Y HN 0.638 nan 8.280 nan 0.000 0.504 83 A N -0.054 122.876 122.820 0.183 0.000 1.908 83 A HA -0.290 4.044 4.320 0.023 0.000 0.218 83 A C 2.221 179.797 177.584 -0.013 0.000 1.181 83 A CA 2.068 54.160 52.037 0.091 0.000 0.627 83 A CB -0.962 18.114 19.000 0.125 0.000 0.818 83 A HN 0.691 nan 8.150 nan 0.000 0.445 84 E N -1.276 118.904 120.200 -0.034 0.000 2.072 84 E HA -0.231 4.133 4.350 0.023 0.000 0.191 84 E C 1.808 178.406 176.600 -0.003 0.000 0.985 84 E CA 1.246 57.624 56.400 -0.037 0.000 0.801 84 E CB -0.218 29.397 29.700 -0.142 0.000 0.750 84 E HN 0.797 nan 8.360 nan 0.000 0.452 85 H N -0.273 118.727 119.070 -0.116 0.000 2.352 85 H HA -0.079 4.491 4.556 0.024 0.000 0.299 85 H C 2.197 177.467 175.328 -0.096 0.000 1.097 85 H CA 1.936 57.935 56.048 -0.083 0.000 1.311 85 H CB 0.034 29.744 29.762 -0.088 0.000 1.377 85 H HN 0.030 nan 8.280 nan 0.000 0.504 86 R N 0.627 121.057 120.500 -0.117 0.000 2.081 86 R HA -0.146 4.207 4.340 0.023 0.000 0.235 86 R C 1.290 177.554 176.300 -0.061 0.000 1.131 86 R CA 1.887 57.887 56.100 -0.166 0.000 0.960 86 R CB 0.029 30.183 30.300 -0.242 0.000 0.856 86 R HN 0.331 nan 8.270 nan 0.000 0.436 87 D N -0.433 119.948 120.400 -0.032 0.000 2.117 87 D HA -0.184 4.470 4.640 0.023 0.000 0.197 87 D C 1.688 177.908 176.300 -0.133 0.000 0.987 87 D CA 1.383 55.337 54.000 -0.077 0.000 0.829 87 D CB -0.297 40.430 40.800 -0.121 0.000 0.961 87 D HN 0.327 nan 8.370 nan 0.000 0.460 88 Y N 0.215 120.455 120.300 -0.100 0.000 2.220 88 Y HA -0.062 4.503 4.550 0.025 0.000 0.291 88 Y C 2.200 178.020 175.900 -0.134 0.000 1.129 88 Y CA 0.346 58.391 58.100 -0.091 0.000 1.161 88 Y CB -0.352 38.058 38.460 -0.083 0.000 0.997 88 Y HN -0.066 nan 8.280 nan 0.000 0.522 89 L N 0.145 121.328 121.223 -0.065 0.000 2.093 89 L HA -0.179 4.175 4.340 0.023 0.000 0.208 89 L C 1.593 178.166 176.870 -0.495 0.000 1.085 89 L CA 1.805 56.405 54.840 -0.400 0.000 0.755 89 L CB -0.719 40.980 42.059 -0.601 0.000 0.904 89 L HN 0.062 nan 8.230 nan 0.000 0.435 90 D N -0.320 119.944 120.400 -0.226 0.000 2.104 90 D HA -0.164 4.490 4.640 0.023 0.000 0.194 90 D C 2.209 178.536 176.300 0.045 0.000 0.994 90 D CA 1.567 55.571 54.000 0.005 0.000 0.830 90 D CB -0.175 40.694 40.800 0.115 0.000 0.959 90 D HN 0.451 nan 8.370 nan 0.000 0.452 91 A N 0.208 123.017 122.820 -0.019 0.000 1.930 91 A HA -0.108 4.225 4.320 0.023 0.000 0.217 91 A C 2.090 179.684 177.584 0.017 0.000 1.175 91 A CA 0.937 52.971 52.037 -0.005 0.000 0.627 91 A CB -0.606 18.351 19.000 -0.073 0.000 0.815 91 A HN 0.263 nan 8.150 nan 0.000 0.443 92 L N -1.501 119.717 121.223 -0.007 0.000 2.027 92 L HA -0.069 4.285 4.340 0.023 0.000 0.206 92 L C 2.123 179.059 176.870 0.109 0.000 1.074 92 L CA 1.725 56.575 54.840 0.016 0.000 0.745 92 L CB -0.785 41.273 42.059 -0.002 0.000 0.898 92 L HN 0.546 nan 8.230 nan 0.000 0.433 93 W N 0.316 121.534 121.300 -0.138 0.000 2.374 93 W HA -0.137 4.533 4.660 0.017 0.000 0.288 93 W C 2.689 179.149 176.519 -0.099 0.000 1.218 93 W CA 1.290 58.513 57.345 -0.203 0.000 1.245 93 W CB -0.883 28.343 29.460 -0.390 0.000 1.126 93 W HN 0.357 nan 8.180 nan 0.000 0.545 94 E N 0.467 120.788 120.200 0.200 0.000 2.046 94 E HA -0.107 4.256 4.350 0.023 0.000 0.190 94 E C 2.199 178.846 176.600 0.079 0.000 0.982 94 E CA 2.020 58.507 56.400 0.145 0.000 0.800 94 E CB -0.711 29.069 29.700 0.133 0.000 0.756 94 E HN -0.024 nan 8.360 nan 0.000 0.449 95 A N 0.461 123.313 122.820 0.053 0.000 2.019 95 A HA -0.056 4.278 4.320 0.023 0.000 0.219 95 A C 2.135 179.715 177.584 -0.006 0.000 1.164 95 A CA 1.126 53.177 52.037 0.022 0.000 0.644 95 A CB -0.579 18.428 19.000 0.012 0.000 0.805 95 A HN 0.359 nan 8.150 nan 0.000 0.449 96 L N -0.987 120.216 121.223 -0.034 0.000 2.554 96 L HA -0.007 4.347 4.340 0.023 0.000 0.226 96 L C 0.448 177.299 176.870 -0.033 0.000 1.137 96 L CA 0.458 55.253 54.840 -0.075 0.000 0.863 96 L CB -0.496 41.469 42.059 -0.157 0.000 0.985 96 L HN 0.454 nan 8.230 nan 0.000 0.451 97 D N 0.364 120.762 120.400 -0.002 0.000 2.927 97 D HA -0.214 4.440 4.640 0.023 0.000 0.236 97 D C 0.766 177.061 176.300 -0.008 0.000 1.163 97 D CA 0.348 54.355 54.000 0.012 0.000 0.801 97 D CB -0.816 39.994 40.800 0.017 0.000 0.975 97 D HN 0.217 nan 8.370 nan 0.000 0.413 98 L N 0.635 121.844 121.223 -0.023 0.000 2.291 98 L HA 0.222 4.576 4.340 0.023 0.000 0.214 98 L C 2.053 178.913 176.870 -0.016 0.000 1.120 98 L CA 0.640 55.444 54.840 -0.061 0.000 0.799 98 L CB -0.796 41.174 42.059 -0.147 0.000 0.925 98 L HN 0.680 nan 8.230 nan 0.000 0.446 99 G N 1.343 110.158 108.800 0.024 0.000 2.681 99 G HA2 -0.278 3.695 3.960 0.023 0.000 0.220 99 G HA3 -0.278 3.695 3.960 0.023 0.000 0.220 99 G C -0.357 174.577 174.900 0.057 0.000 1.353 99 G CA 0.018 45.137 45.100 0.032 0.000 0.872 99 G HN 0.423 nan 8.290 nan 0.000 0.557 100 D N -1.121 119.307 120.400 0.046 0.000 2.538 100 D HA 0.305 4.959 4.640 0.023 0.000 0.231 100 D C 0.941 177.270 176.300 0.048 0.000 1.229 100 D CA -0.217 53.818 54.000 0.059 0.000 0.828 100 D CB 0.364 41.192 40.800 0.046 0.000 1.035 100 D HN 0.351 nan 8.370 nan 0.000 0.495 101 R N 0.893 121.411 120.500 0.029 0.000 2.674 101 R HA 0.289 4.643 4.340 0.023 0.000 0.270 101 R C -1.037 175.257 176.300 -0.011 0.000 1.492 101 R CA -0.467 55.639 56.100 0.010 0.000 1.624 101 R CB 1.143 31.438 30.300 -0.009 0.000 1.307 101 R HN 0.013 nan 8.270 nan 0.000 0.683 102 V N 1.351 121.272 119.914 0.012 0.000 2.546 102 V HA 0.320 4.453 4.120 0.023 0.000 0.284 102 V C 0.533 176.597 176.094 -0.050 0.000 1.050 102 V CA -0.625 61.647 62.300 -0.045 0.000 0.981 102 V CB 2.068 33.859 31.823 -0.054 0.000 0.990 102 V HN 0.019 nan 8.190 nan 0.000 0.474 103 V N 6.600 126.442 119.914 -0.120 0.000 2.370 103 V HA 0.427 4.561 4.120 0.023 0.000 0.283 103 V C -0.085 175.895 176.094 -0.190 0.000 1.023 103 V CA -0.409 61.825 62.300 -0.109 0.000 0.857 103 V CB 1.484 33.222 31.823 -0.142 0.000 0.985 103 V HN 0.615 nan 8.190 nan 0.000 0.443 104 L N 5.525 126.687 121.223 -0.101 0.000 2.307 104 L HA 0.653 5.007 4.340 0.023 0.000 0.282 104 L C -0.599 176.163 176.870 -0.179 0.000 1.051 104 L CA -0.707 54.027 54.840 -0.177 0.000 0.804 104 L CB 1.862 43.909 42.059 -0.020 0.000 1.197 104 L HN 0.328 nan 8.230 nan 0.000 0.431 105 V N 4.062 123.741 119.914 -0.392 0.000 2.380 105 V HA 0.416 4.550 4.120 0.023 0.000 0.286 105 V C -0.124 175.809 176.094 -0.267 0.000 1.015 105 V CA -0.601 61.449 62.300 -0.416 0.000 0.834 105 V CB 1.802 33.035 31.823 -0.983 0.000 1.009 105 V HN 0.540 nan 8.190 nan 0.000 0.428 106 V N 1.208 121.144 119.914 0.037 0.000 3.046 106 V HA 0.766 4.900 4.120 0.023 0.000 0.316 106 V C -0.747 175.584 176.094 0.396 0.000 1.104 106 V CA -0.540 61.864 62.300 0.173 0.000 1.006 106 V CB 2.232 34.020 31.823 -0.058 0.000 1.058 106 V HN 0.947 nan 8.190 nan 0.000 0.440 107 H N 0.518 119.742 119.070 0.257 0.000 3.038 107 H HA 0.315 4.884 4.556 0.022 0.000 0.362 107 H C -0.040 175.307 175.328 0.031 0.000 1.167 107 H CA 0.577 56.718 56.048 0.154 0.000 1.197 107 H CB 2.490 32.356 29.762 0.173 0.000 1.840 107 H HN 1.139 nan 8.280 nan 0.000 0.540 108 D N 2.174 122.219 120.400 -0.593 0.000 3.574 108 D HA -0.342 4.312 4.640 0.023 0.000 0.153 108 D C 0.775 176.814 176.300 -0.436 0.000 0.965 108 D CA 2.646 56.327 54.000 -0.532 0.000 1.047 108 D CB -0.995 39.493 40.800 -0.520 0.000 0.492 108 D HN 0.659 nan 8.370 nan 0.000 0.492 109 W N 0.176 121.243 121.300 -0.388 0.000 2.465 109 W HA 0.168 4.842 4.660 0.024 0.000 0.268 109 W C 2.453 178.768 176.519 -0.340 0.000 1.242 109 W CA 0.658 57.684 57.345 -0.532 0.000 1.248 109 W CB -0.403 28.267 29.460 -1.316 0.000 1.118 109 W HN 0.408 nan 8.180 nan 0.000 0.587 110 G N -0.362 108.414 108.800 -0.040 0.000 2.443 110 G HA2 -0.268 3.705 3.960 0.023 0.000 0.219 110 G HA3 -0.268 3.705 3.960 0.023 0.000 0.219 110 G C 1.553 176.430 174.900 -0.039 0.000 1.131 110 G CA 1.326 46.442 45.100 0.027 0.000 0.775 110 G HN 0.314 nan 8.290 nan 0.000 0.547 111 S N 0.800 116.381 115.700 -0.199 0.000 2.395 111 S HA 0.293 4.776 4.470 0.023 0.000 0.225 111 S C 2.596 176.807 174.600 -0.649 0.000 1.027 111 S CA 1.195 59.021 58.200 -0.624 0.000 0.965 111 S CB -0.307 62.477 63.200 -0.693 0.000 0.812 111 S HN 0.460 nan 8.310 nan 0.000 0.482 112 A N 2.200 124.906 122.820 -0.189 0.000 1.877 112 A HA 0.151 4.485 4.320 0.023 0.000 0.216 112 A C 2.322 180.115 177.584 0.347 0.000 1.186 112 A CA 1.427 53.550 52.037 0.144 0.000 0.620 112 A CB -0.923 18.295 19.000 0.364 0.000 0.822 112 A HN 0.526 nan 8.150 nan 0.000 0.443 113 L N -0.800 120.657 121.223 0.390 0.000 2.027 113 L HA -0.101 4.253 4.340 0.023 0.000 0.206 113 L C 2.862 179.903 176.870 0.285 0.000 1.074 113 L CA 1.176 56.225 54.840 0.349 0.000 0.745 113 L CB -0.777 41.358 42.059 0.128 0.000 0.898 113 L HN 0.488 nan 8.230 nan 0.000 0.433 114 G N -0.587 108.324 108.800 0.186 0.000 2.402 114 G HA2 -0.240 3.734 3.960 0.023 0.000 0.216 114 G HA3 -0.240 3.734 3.960 0.023 0.000 0.216 114 G C 1.348 176.460 174.900 0.352 0.000 1.162 114 G CA 0.329 45.611 45.100 0.304 0.000 0.777 114 G HN 0.137 nan 8.290 nan 0.000 0.539 115 F N 1.329 121.307 119.950 0.046 0.000 2.146 115 F HA 0.028 4.569 4.527 0.023 0.000 0.298 115 F C 2.268 178.094 175.800 0.044 0.000 1.096 115 F CA 0.778 58.704 58.000 -0.123 0.000 1.275 115 F CB -0.853 37.635 39.000 -0.853 0.000 1.008 115 F HN 0.197 nan 8.300 nan 0.000 0.480 116 D N -1.181 119.416 120.400 0.327 0.000 2.117 116 D HA -0.261 4.392 4.640 0.023 0.000 0.197 116 D C 2.186 178.705 176.300 0.364 0.000 0.987 116 D CA 1.247 55.516 54.000 0.449 0.000 0.829 116 D CB -0.449 40.715 40.800 0.606 0.000 0.961 116 D HN 0.286 nan 8.370 nan 0.000 0.460 117 W N 1.120 122.593 121.300 0.289 0.000 2.358 117 W HA -0.095 4.576 4.660 0.017 0.000 0.303 117 W C 2.308 179.024 176.519 0.328 0.000 1.208 117 W CA 2.381 59.939 57.345 0.355 0.000 1.274 117 W CB -0.485 29.245 29.460 0.450 0.000 1.138 117 W HN 0.056 nan 8.180 nan 0.000 0.515 118 A N 0.472 123.596 122.820 0.507 0.000 1.902 118 A HA -0.223 4.111 4.320 0.023 0.000 0.217 118 A C 2.087 179.491 177.584 -0.300 0.000 1.181 118 A CA 1.890 54.104 52.037 0.294 0.000 0.623 118 A CB -1.023 18.312 19.000 0.559 0.000 0.818 118 A HN 0.408 nan 8.150 nan 0.000 0.443 119 R N -0.461 119.692 120.500 -0.579 0.000 2.096 119 R HA -0.098 4.256 4.340 0.023 0.000 0.235 119 R C 2.155 177.973 176.300 -0.803 0.000 1.127 119 R CA 1.559 56.866 56.100 -1.323 0.000 0.968 119 R CB -0.177 29.692 30.300 -0.720 0.000 0.861 119 R HN 0.513 nan 8.270 nan 0.000 0.440 120 R N -1.416 118.785 120.500 -0.498 0.000 2.240 120 R HA -0.010 4.344 4.340 0.023 0.000 0.203 120 R C 0.231 175.994 176.300 -0.895 0.000 1.011 120 R CA 0.805 56.553 56.100 -0.587 0.000 1.007 120 R CB 0.248 30.263 30.300 -0.476 0.000 0.911 120 R HN 0.384 nan 8.270 nan 0.000 0.468 121 H N -0.715 117.980 119.070 -0.625 0.000 2.651 121 H HA 0.145 4.714 4.556 0.022 0.000 0.241 121 H C 0.828 175.927 175.328 -0.381 0.000 1.225 121 H CA -0.396 55.280 56.048 -0.621 0.000 0.942 121 H CB 0.375 29.411 29.762 -1.210 0.000 1.996 121 H HN 0.097 nan 8.280 nan 0.000 0.600 122 R N 0.617 120.977 120.500 -0.233 0.000 2.154 122 R HA -0.195 4.158 4.340 0.023 0.000 0.248 122 R C 0.648 176.981 176.300 0.055 0.000 1.155 122 R CA 1.929 58.014 56.100 -0.026 0.000 0.979 122 R CB -0.246 30.048 30.300 -0.010 0.000 0.869 122 R HN 0.397 nan 8.270 nan 0.000 0.452 123 E N 0.477 120.675 120.200 -0.004 0.000 2.338 123 E HA -0.085 4.278 4.350 0.023 0.000 0.197 123 E C 1.568 178.195 176.600 0.044 0.000 1.007 123 E CA 0.793 57.206 56.400 0.022 0.000 0.849 123 E CB 0.089 29.787 29.700 -0.005 0.000 0.774 123 E HN 0.467 nan 8.360 nan 0.000 0.506 124 R N 0.160 120.693 120.500 0.056 0.000 2.362 124 R HA 0.132 4.486 4.340 0.023 0.000 0.227 124 R C -0.280 176.111 176.300 0.151 0.000 0.905 124 R CA -0.072 56.088 56.100 0.101 0.000 1.067 124 R CB 0.939 31.319 30.300 0.133 0.000 1.078 124 R HN -0.095 nan 8.270 nan 0.000 0.516 125 V N 1.713 121.724 119.914 0.161 0.000 2.333 125 V HA 0.079 4.212 4.120 0.023 0.000 0.274 125 V C 0.967 177.135 176.094 0.124 0.000 1.028 125 V CA -0.201 62.214 62.300 0.192 0.000 0.851 125 V CB 1.393 33.387 31.823 0.285 0.000 1.000 125 V HN 0.210 nan 8.190 nan 0.000 0.456 126 Q N 3.652 123.493 119.800 0.069 0.000 2.212 126 Q HA 0.259 4.613 4.340 0.023 0.000 0.199 126 Q C 0.788 176.784 176.000 -0.007 0.000 0.950 126 Q CA 1.002 56.811 55.803 0.009 0.000 0.863 126 Q CB 0.627 29.340 28.738 -0.042 0.000 0.944 126 Q HN 0.918 nan 8.270 nan 0.000 0.465 127 G N -0.026 108.799 108.800 0.042 0.000 2.632 127 G HA2 0.496 4.470 3.960 0.023 0.000 0.292 127 G HA3 0.496 4.470 3.960 0.023 0.000 0.292 127 G C -1.734 173.340 174.900 0.291 0.000 1.465 127 G CA -0.755 44.426 45.100 0.135 0.000 0.824 127 G HN 0.138 nan 8.290 nan 0.000 0.509 128 I N 1.083 121.925 120.570 0.453 0.000 2.468 128 I HA 0.579 4.762 4.170 0.023 0.000 0.285 128 I C 0.230 176.575 176.117 0.381 0.000 1.039 128 I CA -0.865 60.671 61.300 0.393 0.000 1.074 128 I CB 2.091 40.318 38.000 0.378 0.000 1.228 128 I HN 0.678 nan 8.210 nan 0.000 0.436 129 A N 6.798 129.775 122.820 0.263 0.000 2.288 129 A HA 0.832 5.165 4.320 0.023 0.000 0.320 129 A C -1.171 176.561 177.584 0.247 0.000 1.217 129 A CA -0.315 51.762 52.037 0.067 0.000 0.840 129 A CB 0.591 19.558 19.000 -0.055 0.000 1.179 129 A HN 0.685 nan 8.150 nan 0.000 0.504 130 Y N 0.054 120.447 120.300 0.155 0.000 2.588 130 Y HA 0.836 5.399 4.550 0.022 0.000 0.343 130 Y C -0.820 175.240 175.900 0.266 0.000 1.065 130 Y CA -1.792 56.446 58.100 0.231 0.000 1.038 130 Y CB 1.514 40.206 38.460 0.387 0.000 1.297 130 Y HN 0.825 nan 8.280 nan 0.000 0.467 131 M N 0.556 120.357 119.600 0.335 0.000 2.414 131 M HA 0.447 4.941 4.480 0.023 0.000 0.287 131 M C -1.183 175.298 176.300 0.301 0.000 1.181 131 M CA -0.774 54.667 55.300 0.235 0.000 0.933 131 M CB 2.440 35.101 32.600 0.102 0.000 1.732 131 M HN 0.773 nan 8.290 nan 0.000 0.486 132 E N 0.467 120.803 120.200 0.226 0.000 2.160 132 E HA -0.168 4.195 4.350 0.023 0.000 0.180 132 E C -0.684 175.951 176.600 0.057 0.000 1.452 132 E CA 1.233 57.708 56.400 0.126 0.000 0.683 132 E CB -1.067 28.641 29.700 0.013 0.000 1.072 132 E HN 0.803 nan 8.360 nan 0.000 0.332 133 A N 0.740 123.644 122.820 0.140 0.000 2.282 133 A HA 0.751 5.084 4.320 0.023 0.000 0.324 133 A C 0.485 178.088 177.584 0.032 0.000 1.119 133 A CA -0.640 51.441 52.037 0.074 0.000 0.880 133 A CB 0.977 20.137 19.000 0.267 0.000 1.294 133 A HN 0.267 nan 8.150 nan 0.000 0.493 134 I N 1.524 122.086 120.570 -0.013 0.000 2.317 134 I HA 0.215 4.398 4.170 0.023 0.000 0.286 134 I C 1.220 177.541 176.117 0.339 0.000 1.119 134 I CA -0.050 61.249 61.300 -0.002 0.000 1.228 134 I CB 0.829 38.672 38.000 -0.261 0.000 1.476 134 I HN 0.724 nan 8.210 nan 0.000 0.514 135 A N 6.974 130.011 122.820 0.361 0.000 2.167 135 A HA 0.220 4.554 4.320 0.023 0.000 0.214 135 A C 0.843 178.764 177.584 0.560 0.000 1.151 135 A CA 0.693 53.058 52.037 0.546 0.000 0.735 135 A CB 0.029 19.194 19.000 0.276 0.000 0.802 135 A HN 0.741 nan 8.150 nan 0.000 0.467 136 M N -4.265 115.499 119.600 0.274 0.000 2.956 136 M HA 0.507 5.001 4.480 0.023 0.000 0.272 136 M C -3.426 172.838 176.300 -0.061 0.000 1.132 136 M CA -1.815 53.514 55.300 0.048 0.000 0.805 136 M CB 0.881 33.409 32.600 -0.119 0.000 1.639 136 M HN -0.278 nan 8.290 nan 0.000 0.520 137 P HA 0.463 nan 4.420 nan 0.000 0.271 137 P C -1.076 176.147 177.300 -0.129 0.000 1.218 137 P CA -0.276 62.747 63.100 -0.129 0.000 0.780 137 P CB 0.467 32.084 31.700 -0.138 0.000 0.901 138 I N -1.863 118.628 120.570 -0.131 0.000 3.294 138 I HA 0.660 4.844 4.170 0.023 0.000 0.311 138 I C -0.479 175.538 176.117 -0.168 0.000 1.111 138 I CA -1.190 60.033 61.300 -0.129 0.000 0.976 138 I CB 2.032 39.971 38.000 -0.102 0.000 1.260 138 I HN 0.045 nan 8.210 nan 0.000 0.474 139 E N 0.599 120.721 120.200 -0.131 0.000 2.281 139 E HA 0.207 4.570 4.350 0.023 0.000 0.262 139 E C -0.257 176.279 176.600 -0.107 0.000 0.933 139 E CA -0.475 55.847 56.400 -0.130 0.000 0.809 139 E CB 1.481 31.167 29.700 -0.023 0.000 1.242 139 E HN 0.830 nan 8.360 nan 0.000 0.418 140 W N 0.925 122.251 121.300 0.043 0.000 2.350 140 W HA -0.158 4.516 4.660 0.023 0.000 0.289 140 W C 2.036 178.606 176.519 0.084 0.000 1.215 140 W CA 1.361 58.739 57.345 0.055 0.000 1.236 140 W CB -0.030 29.440 29.460 0.015 0.000 1.130 140 W HN 0.655 nan 8.180 nan 0.000 0.541 141 A N -0.194 122.781 122.820 0.258 0.000 2.125 141 A HA -0.175 4.159 4.320 0.023 0.000 0.219 141 A C 1.458 179.117 177.584 0.125 0.000 1.156 141 A CA 1.798 53.935 52.037 0.168 0.000 0.671 141 A CB -0.521 18.543 19.000 0.105 0.000 0.794 141 A HN 0.209 nan 8.150 nan 0.000 0.459 142 D N -1.850 118.613 120.400 0.105 0.000 2.348 142 D HA 0.094 4.747 4.640 0.023 0.000 0.211 142 D C -0.022 176.309 176.300 0.052 0.000 0.998 142 D CA 0.030 54.058 54.000 0.046 0.000 0.873 142 D CB 0.007 40.805 40.800 -0.003 0.000 0.925 142 D HN 0.425 nan 8.370 nan 0.000 0.524 143 F N 1.932 121.883 119.950 0.001 0.000 2.443 143 F HA 0.229 4.769 4.527 0.022 0.000 0.353 143 F C -1.964 173.836 175.800 0.001 0.000 1.101 143 F CA -2.355 55.636 58.000 -0.014 0.000 1.226 143 F CB 0.786 39.844 39.000 0.096 0.000 1.140 143 F HN -0.307 nan 8.300 nan 0.000 0.557 144 P HA -0.103 nan 4.420 nan 0.000 0.257 144 P C 0.198 177.513 177.300 0.024 0.000 1.162 144 P CA 0.647 63.590 63.100 -0.261 0.000 0.762 144 P CB 0.548 31.970 31.700 -0.464 0.000 0.753 145 E N 4.325 124.552 120.200 0.045 0.000 2.097 145 E HA -0.281 4.083 4.350 0.023 0.000 0.196 145 E C 1.746 178.397 176.600 0.084 0.000 1.000 145 E CA 1.868 58.319 56.400 0.084 0.000 0.804 145 E CB -0.301 29.427 29.700 0.046 0.000 0.740 145 E HN 0.554 nan 8.360 nan 0.000 0.454 146 Q N -0.690 119.142 119.800 0.053 0.000 2.291 146 Q HA -0.127 4.226 4.340 0.023 0.000 0.205 146 Q C 0.697 176.752 176.000 0.091 0.000 0.970 146 Q CA 1.447 57.282 55.803 0.054 0.000 0.876 146 Q CB 0.091 28.849 28.738 0.033 0.000 0.935 146 Q HN 0.224 nan 8.270 nan 0.000 0.455 147 D N 0.235 120.728 120.400 0.154 0.000 2.433 147 D HA 0.093 4.746 4.640 0.023 0.000 0.211 147 D C 1.445 178.003 176.300 0.430 0.000 1.114 147 D CA -0.171 53.998 54.000 0.282 0.000 0.837 147 D CB 0.284 41.283 40.800 0.333 0.000 0.984 147 D HN 0.243 nan 8.370 nan 0.000 0.505 148 R N 1.193 121.912 120.500 0.365 0.000 2.094 148 R HA -0.161 4.192 4.340 0.023 0.000 0.239 148 R C 1.179 177.480 176.300 0.002 0.000 1.137 148 R CA 1.685 57.958 56.100 0.288 0.000 0.943 148 R CB 0.146 30.590 30.300 0.239 0.000 0.850 148 R HN -0.042 nan 8.270 nan 0.000 0.433 149 D N 0.428 120.803 120.400 -0.041 0.000 2.144 149 D HA -0.169 4.485 4.640 0.023 0.000 0.199 149 D C 1.843 178.035 176.300 -0.180 0.000 0.984 149 D CA 0.850 54.764 54.000 -0.143 0.000 0.834 149 D CB -0.216 40.519 40.800 -0.109 0.000 0.955 149 D HN 0.187 nan 8.370 nan 0.000 0.465 150 L N -0.213 120.920 121.223 -0.150 0.000 2.046 150 L HA -0.102 4.251 4.340 0.023 0.000 0.208 150 L C 1.936 178.388 176.870 -0.696 0.000 1.077 150 L CA 1.484 56.076 54.840 -0.413 0.000 0.747 150 L CB -0.646 41.185 42.059 -0.379 0.000 0.896 150 L HN -0.130 nan 8.230 nan 0.000 0.432 151 F N -0.251 119.453 119.950 -0.409 0.000 2.325 151 F HA -0.115 4.426 4.527 0.022 0.000 0.299 151 F C 2.537 178.300 175.800 -0.063 0.000 1.090 151 F CA 1.163 59.062 58.000 -0.169 0.000 1.392 151 F CB -0.502 38.450 39.000 -0.080 0.000 1.053 151 F HN 0.219 nan 8.300 nan 0.000 0.521 152 Q N -0.396 119.332 119.800 -0.120 0.000 2.167 152 Q HA -0.110 4.244 4.340 0.023 0.000 0.202 152 Q C 2.483 178.418 176.000 -0.109 0.000 0.970 152 Q CA 1.227 56.885 55.803 -0.242 0.000 0.855 152 Q CB -0.362 28.031 28.738 -0.576 0.000 0.911 152 Q HN 0.418 nan 8.270 nan 0.000 0.438 153 A N 0.396 123.113 122.820 -0.173 0.000 1.929 153 A HA -0.133 4.201 4.320 0.023 0.000 0.216 153 A C 1.646 179.242 177.584 0.019 0.000 1.176 153 A CA 0.867 52.830 52.037 -0.123 0.000 0.628 153 A CB -0.511 18.365 19.000 -0.207 0.000 0.816 153 A HN 0.245 nan 8.150 nan 0.000 0.444 154 F N 0.201 120.132 119.950 -0.033 0.000 2.126 154 F HA -0.081 4.460 4.527 0.024 0.000 0.299 154 F C 1.987 177.819 175.800 0.052 0.000 1.096 154 F CA 1.134 59.127 58.000 -0.012 0.000 1.255 154 F CB -0.574 38.393 39.000 -0.055 0.000 0.997 154 F HN 0.130 nan 8.300 nan 0.000 0.479 155 R N 0.277 120.952 120.500 0.291 0.000 2.823 155 R HA 0.151 4.505 4.340 0.023 0.000 0.250 155 R C 0.220 176.608 176.300 0.146 0.000 1.332 155 R CA 0.208 56.448 56.100 0.234 0.000 1.259 155 R CB -0.363 30.118 30.300 0.302 0.000 1.225 155 R HN 0.254 nan 8.270 nan 0.000 0.545 156 S N -2.047 113.722 115.700 0.115 0.000 2.806 156 S HA 0.171 4.655 4.470 0.023 0.000 0.306 156 S C 0.639 175.278 174.600 0.066 0.000 1.167 156 S CA -0.994 57.247 58.200 0.068 0.000 0.847 156 S CB 1.546 64.763 63.200 0.029 0.000 1.216 156 S HN -0.084 nan 8.310 nan 0.000 0.532 157 Q N 0.147 119.973 119.800 0.044 0.000 2.364 157 Q HA 0.067 4.420 4.340 0.023 0.000 0.209 157 Q C 2.031 178.056 176.000 0.042 0.000 0.977 157 Q CA 1.488 57.315 55.803 0.040 0.000 0.885 157 Q CB -0.928 27.826 28.738 0.027 0.000 0.941 157 Q HN 0.839 nan 8.270 nan 0.000 0.464 158 A N 0.463 123.308 122.820 0.042 0.000 2.167 158 A HA 0.097 4.431 4.320 0.023 0.000 0.214 158 A C 2.223 179.856 177.584 0.082 0.000 1.151 158 A CA 1.007 53.071 52.037 0.044 0.000 0.735 158 A CB -0.605 18.407 19.000 0.020 0.000 0.802 158 A HN 0.400 nan 8.150 nan 0.000 0.467 159 G N 0.054 108.922 108.800 0.113 0.000 2.440 159 G HA2 -0.236 3.738 3.960 0.023 0.000 0.218 159 G HA3 -0.236 3.738 3.960 0.023 0.000 0.218 159 G C 1.325 176.284 174.900 0.098 0.000 1.154 159 G CA 1.239 46.439 45.100 0.168 0.000 0.767 159 G HN 0.518 nan 8.290 nan 0.000 0.552 160 E N 0.129 120.364 120.200 0.060 0.000 2.058 160 E HA -0.092 4.272 4.350 0.023 0.000 0.194 160 E C 2.283 178.905 176.600 0.036 0.000 0.997 160 E CA 1.315 57.735 56.400 0.034 0.000 0.801 160 E CB -0.225 29.492 29.700 0.028 0.000 0.746 160 E HN 0.701 nan 8.360 nan 0.000 0.450 161 E N 0.135 120.361 120.200 0.044 0.000 2.072 161 E HA -0.163 4.201 4.350 0.023 0.000 0.191 161 E C 2.009 178.641 176.600 0.053 0.000 0.985 161 E CA 0.756 57.180 56.400 0.040 0.000 0.801 161 E CB -0.100 29.620 29.700 0.034 0.000 0.750 161 E HN 0.197 nan 8.360 nan 0.000 0.452 162 L N 0.211 121.485 121.223 0.085 0.000 2.012 162 L HA -0.199 4.154 4.340 0.023 0.000 0.210 162 L C 2.419 179.355 176.870 0.110 0.000 1.073 162 L CA 1.106 56.022 54.840 0.126 0.000 0.748 162 L CB -0.251 41.951 42.059 0.239 0.000 0.891 162 L HN 0.140 nan 8.230 nan 0.000 0.431 163 V N -0.967 118.985 119.914 0.064 0.000 2.521 163 V HA -0.097 4.037 4.120 0.023 0.000 0.239 163 V C 2.158 178.234 176.094 -0.030 0.000 1.053 163 V CA 0.756 63.043 62.300 -0.022 0.000 1.073 163 V CB -0.170 31.567 31.823 -0.144 0.000 0.746 163 V HN 0.250 nan 8.190 nan 0.000 0.476 164 L N -0.036 121.175 121.223 -0.020 0.000 2.056 164 L HA -0.193 4.160 4.340 0.023 0.000 0.207 164 L C 2.583 179.460 176.870 0.012 0.000 1.078 164 L CA 1.954 56.789 54.840 -0.010 0.000 0.749 164 L CB -0.516 41.543 42.059 -0.001 0.000 0.901 164 L HN 0.423 nan 8.230 nan 0.000 0.433 165 Q N -0.286 119.526 119.800 0.020 0.000 2.134 165 Q HA -0.130 4.223 4.340 0.023 0.000 0.195 165 Q C 1.020 177.037 176.000 0.029 0.000 0.958 165 Q CA 1.165 56.983 55.803 0.025 0.000 0.840 165 Q CB 0.422 29.175 28.738 0.025 0.000 0.918 165 Q HN 0.402 nan 8.270 nan 0.000 0.467 166 D N 0.047 120.467 120.400 0.033 0.000 2.369 166 D HA 0.023 4.676 4.640 0.023 0.000 0.211 166 D C -0.194 176.130 176.300 0.041 0.000 1.077 166 D CA 0.065 54.087 54.000 0.038 0.000 0.842 166 D CB 0.133 40.957 40.800 0.041 0.000 0.947 166 D HN 0.191 nan 8.370 nan 0.000 0.509 167 N N 0.304 119.023 118.700 0.032 0.000 2.727 167 N HA -0.177 4.576 4.740 0.023 0.000 0.249 167 N C 0.909 176.447 175.510 0.047 0.000 1.048 167 N CA 0.144 53.209 53.050 0.024 0.000 0.714 167 N CB -1.302 37.212 38.487 0.045 0.000 0.959 167 N HN -0.006 nan 8.380 nan 0.000 0.544 168 V N -0.625 119.332 119.914 0.072 0.000 2.407 168 V HA -0.232 3.902 4.120 0.023 0.000 0.248 168 V C 1.972 178.133 176.094 0.113 0.000 1.055 168 V CA 2.026 64.390 62.300 0.106 0.000 1.049 168 V CB -0.582 31.350 31.823 0.182 0.000 0.662 168 V HN 0.463 nan 8.190 nan 0.000 0.455 169 F N 0.161 120.092 119.950 -0.032 0.000 2.134 169 F HA -0.153 4.388 4.527 0.025 0.000 0.299 169 F C 2.202 177.986 175.800 -0.026 0.000 1.097 169 F CA 1.633 59.610 58.000 -0.039 0.000 1.264 169 F CB -0.231 38.635 39.000 -0.224 0.000 1.001 169 F HN -0.055 nan 8.300 nan 0.000 0.479 170 V N -0.300 119.712 119.914 0.164 0.000 2.323 170 V HA -0.189 3.944 4.120 0.023 0.000 0.244 170 V C 2.160 178.286 176.094 0.052 0.000 1.041 170 V CA 1.900 64.255 62.300 0.092 0.000 1.025 170 V CB -0.469 31.410 31.823 0.094 0.000 0.656 170 V HN 0.216 nan 8.190 nan 0.000 0.451 171 E N -0.535 119.699 120.200 0.057 0.000 2.299 171 E HA -0.124 4.239 4.350 0.023 0.000 0.193 171 E C 1.940 178.558 176.600 0.029 0.000 0.998 171 E CA 0.693 57.118 56.400 0.041 0.000 0.851 171 E CB 0.292 30.020 29.700 0.047 0.000 0.795 171 E HN 0.695 nan 8.360 nan 0.000 0.492 172 Q N 0.248 120.067 119.800 0.031 0.000 2.606 172 Q HA 0.011 4.364 4.340 0.023 0.000 0.215 172 Q C 2.210 178.222 176.000 0.020 0.000 0.908 172 Q CA 0.323 56.140 55.803 0.023 0.000 0.908 172 Q CB 0.469 29.222 28.738 0.025 0.000 1.120 172 Q HN 0.001 nan 8.270 nan 0.000 0.628 173 V N 2.098 122.011 119.914 -0.001 0.000 2.255 173 V HA -0.261 3.872 4.120 0.023 0.000 0.247 173 V C 2.438 178.601 176.094 0.115 0.000 1.051 173 V CA 1.733 64.042 62.300 0.015 0.000 1.018 173 V CB -0.786 30.868 31.823 -0.281 0.000 0.641 173 V HN 0.397 nan 8.190 nan 0.000 0.445 174 L N 1.234 122.455 121.223 -0.004 0.000 1.971 174 L HA -0.106 4.248 4.340 0.023 0.000 0.215 174 L C -0.063 176.670 176.870 -0.228 0.000 1.072 174 L CA 2.676 57.295 54.840 -0.368 0.000 0.758 174 L CB -1.911 39.845 42.059 -0.505 0.000 0.889 174 L HN 0.257 nan 8.230 nan 0.000 0.433 175 P HA -0.063 nan 4.420 nan 0.000 0.217 175 P C 1.570 178.891 177.300 0.035 0.000 1.150 175 P CA 1.693 64.773 63.100 -0.032 0.000 0.832 175 P CB -0.391 31.303 31.700 -0.008 0.000 0.787 176 G N -0.476 108.359 108.800 0.058 0.000 2.470 176 G HA2 -0.170 3.803 3.960 0.023 0.000 0.220 176 G HA3 -0.170 3.803 3.960 0.023 0.000 0.220 176 G C 1.020 175.999 174.900 0.131 0.000 1.121 176 G CA 0.428 45.578 45.100 0.084 0.000 0.766 176 G HN 0.268 nan 8.290 nan 0.000 0.553 177 L N 0.449 121.807 121.223 0.226 0.000 2.928 177 L HA 0.488 4.841 4.340 0.023 0.000 0.246 177 L C -0.355 176.712 176.870 0.328 0.000 1.239 177 L CA -0.165 54.860 54.840 0.309 0.000 1.035 177 L CB 0.330 42.667 42.059 0.464 0.000 1.360 177 L HN 0.060 nan 8.230 nan 0.000 0.529 178 I N -0.293 120.394 120.570 0.195 0.000 2.466 178 I HA 0.146 4.329 4.170 0.023 0.000 0.289 178 I C 0.868 177.033 176.117 0.080 0.000 1.026 178 I CA -0.489 60.892 61.300 0.136 0.000 1.078 178 I CB 2.540 40.590 38.000 0.084 0.000 1.249 178 I HN 0.078 nan 8.210 nan 0.000 0.429 179 L N 4.349 125.608 121.223 0.060 0.000 2.156 179 L HA -0.030 4.323 4.340 0.023 0.000 0.208 179 L C 1.034 177.923 176.870 0.031 0.000 1.095 179 L CA 0.925 55.788 54.840 0.038 0.000 0.770 179 L CB -0.560 41.513 42.059 0.024 0.000 0.914 179 L HN 0.636 nan 8.230 nan 0.000 0.439 180 R N 0.848 121.367 120.500 0.031 0.000 2.536 180 R HA 0.417 4.771 4.340 0.023 0.000 0.279 180 R C -2.582 173.737 176.300 0.033 0.000 1.001 180 R CA -2.081 54.035 56.100 0.027 0.000 1.027 180 R CB -0.926 29.388 30.300 0.023 0.000 1.096 180 R HN -0.204 nan 8.270 nan 0.000 0.502 181 P HA 0.067 nan 4.420 nan 0.000 0.271 181 P C -0.710 176.615 177.300 0.042 0.000 1.220 181 P CA -0.081 63.039 63.100 0.033 0.000 0.768 181 P CB 0.715 32.432 31.700 0.028 0.000 0.848 182 L N 2.319 123.572 121.223 0.051 0.000 2.395 182 L HA 0.223 4.576 4.340 0.023 0.000 0.269 182 L C 1.527 178.434 176.870 0.063 0.000 1.133 182 L CA -0.439 54.444 54.840 0.071 0.000 0.812 182 L CB 0.901 43.017 42.059 0.095 0.000 1.125 182 L HN 0.507 nan 8.230 nan 0.000 0.452 183 S N 0.294 116.035 115.700 0.068 0.000 2.655 183 S HA 0.089 4.573 4.470 0.023 0.000 0.265 183 S C 0.859 175.490 174.600 0.051 0.000 1.240 183 S CA -0.475 57.757 58.200 0.052 0.000 0.986 183 S CB 1.365 64.594 63.200 0.050 0.000 0.985 183 S HN 0.767 nan 8.310 nan 0.000 0.562 184 E N 0.759 120.981 120.200 0.036 0.000 2.058 184 E HA -0.191 4.173 4.350 0.023 0.000 0.194 184 E C 2.121 178.732 176.600 0.019 0.000 0.997 184 E CA 1.327 57.743 56.400 0.026 0.000 0.801 184 E CB -0.629 29.081 29.700 0.018 0.000 0.746 184 E HN 0.816 nan 8.360 nan 0.000 0.450 185 A N 0.970 123.801 122.820 0.018 0.000 1.933 185 A HA -0.211 4.122 4.320 0.023 0.000 0.218 185 A C 1.907 179.483 177.584 -0.015 0.000 1.175 185 A CA 1.623 53.660 52.037 0.001 0.000 0.628 185 A CB -0.472 18.540 19.000 0.020 0.000 0.814 185 A HN 0.361 nan 8.150 nan 0.000 0.444 186 E N -0.878 119.352 120.200 0.050 0.000 2.051 186 E HA -0.163 4.201 4.350 0.023 0.000 0.192 186 E C 1.986 178.607 176.600 0.035 0.000 0.991 186 E CA 1.254 57.706 56.400 0.087 0.000 0.799 186 E CB -0.236 29.579 29.700 0.191 0.000 0.748 186 E HN 0.427 nan 8.360 nan 0.000 0.449 187 M N 0.296 119.951 119.600 0.092 0.000 2.229 187 M HA -0.051 4.442 4.480 0.023 0.000 0.264 187 M C 2.354 178.675 176.300 0.035 0.000 1.063 187 M CA 0.978 56.351 55.300 0.121 0.000 1.114 187 M CB -0.902 31.752 32.600 0.089 0.000 1.387 187 M HN 0.108 nan 8.290 nan 0.000 0.420 188 A N 0.071 122.871 122.820 -0.034 0.000 1.902 188 A HA -0.019 4.315 4.320 0.023 0.000 0.217 188 A C 2.398 179.883 177.584 -0.165 0.000 1.181 188 A CA 2.027 54.022 52.037 -0.070 0.000 0.623 188 A CB -0.836 18.123 19.000 -0.068 0.000 0.818 188 A HN 0.467 nan 8.150 nan 0.000 0.443 189 A N -1.633 120.980 122.820 -0.344 0.000 1.930 189 A HA -0.041 4.293 4.320 0.023 0.000 0.217 189 A C 2.061 179.329 177.584 -0.527 0.000 1.175 189 A CA 1.526 53.173 52.037 -0.650 0.000 0.627 189 A CB -0.689 17.415 19.000 -1.493 0.000 0.815 189 A HN 0.554 nan 8.150 nan 0.000 0.443 190 Y N 0.198 120.339 120.300 -0.264 0.000 2.337 190 Y HA -0.083 4.480 4.550 0.022 0.000 0.293 190 Y C 2.542 178.451 175.900 0.015 0.000 1.123 190 Y CA 1.460 59.501 58.100 -0.097 0.000 1.201 190 Y CB -0.181 38.259 38.460 -0.032 0.000 1.011 190 Y HN 0.540 nan 8.280 nan 0.000 0.545 191 R N 0.263 120.852 120.500 0.148 0.000 2.280 191 R HA 0.014 4.367 4.340 0.023 0.000 0.195 191 R C 1.771 178.097 176.300 0.043 0.000 0.935 191 R CA 0.849 57.047 56.100 0.163 0.000 1.033 191 R CB -0.483 29.893 30.300 0.126 0.000 0.964 191 R HN 0.295 nan 8.270 nan 0.000 0.489 192 E N 2.059 122.220 120.200 -0.064 0.000 2.086 192 E HA -0.154 4.210 4.350 0.023 0.000 0.200 192 E C -0.750 175.729 176.600 -0.202 0.000 1.012 192 E CA 1.605 57.933 56.400 -0.120 0.000 0.812 192 E CB -0.549 29.061 29.700 -0.151 0.000 0.743 192 E HN 0.345 nan 8.360 nan 0.000 0.453 193 P HA -0.064 nan 4.420 nan 0.000 0.230 193 P C -0.215 176.592 177.300 -0.821 0.000 1.158 193 P CA 0.963 63.648 63.100 -0.691 0.000 0.769 193 P CB 0.089 31.166 31.700 -1.037 0.000 0.807 194 F N -2.390 117.560 119.950 -0.000 0.000 2.814 194 F HA 0.297 4.838 4.527 0.023 0.000 0.326 194 F C 1.422 177.223 175.800 0.002 0.000 1.159 194 F CA -0.421 57.578 58.000 -0.003 0.000 1.234 194 F CB -0.884 38.118 39.000 0.003 0.000 1.016 194 F HN -0.251 nan 8.300 nan 0.000 0.510 195 L N 0.441 121.713 121.223 0.083 0.000 2.131 195 L HA 0.000 4.354 4.340 0.023 0.000 0.210 195 L C 1.539 178.446 176.870 0.061 0.000 1.092 195 L CA 0.683 55.559 54.840 0.060 0.000 0.759 195 L CB -0.357 41.710 42.059 0.015 0.000 0.903 195 L HN 0.215 nan 8.230 nan 0.000 0.435 196 A N 0.256 123.113 122.820 0.061 0.000 2.328 196 A HA 0.634 4.968 4.320 0.023 0.000 0.284 196 A C 0.293 177.916 177.584 0.066 0.000 1.160 196 A CA -0.332 51.736 52.037 0.052 0.000 0.818 196 A CB 0.394 19.417 19.000 0.038 0.000 1.087 196 A HN 0.188 nan 8.150 nan 0.000 0.504 197 A N 1.990 124.840 122.820 0.049 0.000 2.406 197 A HA 0.673 5.006 4.320 0.023 0.000 0.243 197 A C 1.185 178.793 177.584 0.040 0.000 1.082 197 A CA 0.854 52.918 52.037 0.044 0.000 0.786 197 A CB -0.279 18.741 19.000 0.034 0.000 1.029 197 A HN 2.881 nan 8.150 nan 0.000 0.495 198 G N 0.058 108.879 108.800 0.034 0.000 2.416 198 G HA2 -0.109 3.865 3.960 0.023 0.000 0.203 198 G HA3 -0.109 3.865 3.960 0.023 0.000 0.203 198 G C 0.384 175.305 174.900 0.034 0.000 1.227 198 G CA 0.192 45.310 45.100 0.031 0.000 1.041 198 G HN 0.634 nan 8.290 nan 0.000 0.546 199 E N 0.258 120.483 120.200 0.041 0.000 2.267 199 E HA -0.075 4.289 4.350 0.023 0.000 0.197 199 E C 2.816 179.460 176.600 0.073 0.000 0.998 199 E CA 1.698 58.132 56.400 0.057 0.000 0.830 199 E CB -0.599 29.141 29.700 0.067 0.000 0.751 199 E HN 0.981 nan 8.360 nan 0.000 0.491 200 A N 1.088 123.957 122.820 0.081 0.000 2.024 200 A HA -0.181 4.153 4.320 0.023 0.000 0.220 200 A C 2.012 179.714 177.584 0.197 0.000 1.164 200 A CA 1.244 53.352 52.037 0.118 0.000 0.643 200 A CB -0.309 18.756 19.000 0.109 0.000 0.806 200 A HN 0.121 nan 8.150 nan 0.000 0.451 201 R N -1.656 118.907 120.500 0.105 0.000 2.317 201 R HA 0.109 4.463 4.340 0.023 0.000 0.208 201 R C 1.933 178.114 176.300 -0.199 0.000 0.914 201 R CA 0.299 56.373 56.100 -0.043 0.000 1.060 201 R CB -0.030 30.225 30.300 -0.075 0.000 1.015 201 R HN 0.394 nan 8.270 nan 0.000 0.498 202 R N 2.075 122.495 120.500 -0.133 0.000 2.119 202 R HA -0.109 4.244 4.340 0.023 0.000 0.246 202 R C -1.006 175.093 176.300 -0.336 0.000 1.146 202 R CA 1.759 57.767 56.100 -0.153 0.000 0.962 202 R CB -1.221 29.099 30.300 0.032 0.000 0.863 202 R HN 0.106 nan 8.270 nan 0.000 0.442 203 P HA -0.124 nan 4.420 nan 0.000 0.218 203 P C 0.849 177.890 177.300 -0.433 0.000 1.148 203 P CA 2.210 64.899 63.100 -0.685 0.000 0.822 203 P CB -0.284 31.027 31.700 -0.648 0.000 0.784 204 T N -3.970 110.310 114.554 -0.455 0.000 3.085 204 T HA -0.029 4.335 4.350 0.023 0.000 0.263 204 T C 1.471 175.903 174.700 -0.448 0.000 1.127 204 T CA 0.478 62.272 62.100 -0.509 0.000 1.103 204 T CB -0.633 67.829 68.868 -0.677 0.000 0.921 204 T HN -0.042 nan 8.240 nan 0.000 0.510 205 L N 0.445 121.474 121.223 -0.322 0.000 2.388 205 L HA 0.469 4.822 4.340 0.023 0.000 0.209 205 L C 2.430 179.221 176.870 -0.131 0.000 1.061 205 L CA 0.932 55.625 54.840 -0.245 0.000 0.834 205 L CB -0.511 41.446 42.059 -0.169 0.000 1.029 205 L HN 0.120 nan 8.230 nan 0.000 0.473 206 S N -0.768 114.837 115.700 -0.158 0.000 2.399 206 S HA -0.184 4.299 4.470 0.023 0.000 0.231 206 S C 1.614 176.154 174.600 -0.100 0.000 1.022 206 S CA 1.648 59.768 58.200 -0.133 0.000 0.983 206 S CB -0.541 62.546 63.200 -0.189 0.000 0.803 206 S HN 0.585 nan 8.310 nan 0.000 0.480 207 W N 2.236 123.404 121.300 -0.219 0.000 2.354 207 W HA -0.099 4.574 4.660 0.021 0.000 0.315 207 W C -0.647 175.942 176.519 0.117 0.000 1.206 207 W CA 0.546 57.695 57.345 -0.327 0.000 1.290 207 W CB -1.151 28.057 29.460 -0.419 0.000 1.152 207 W HN 0.261 nan 8.180 nan 0.000 0.489 208 P HA -0.121 nan 4.420 nan 0.000 0.221 208 P C 0.771 178.379 177.300 0.513 0.000 1.150 208 P CA 1.537 65.021 63.100 0.640 0.000 0.800 208 P CB -0.194 31.850 31.700 0.574 0.000 0.787 209 R N -0.554 120.146 120.500 0.334 0.000 2.307 209 R HA 0.039 4.393 4.340 0.023 0.000 0.199 209 R C 2.082 178.543 176.300 0.270 0.000 1.000 209 R CA 0.598 56.858 56.100 0.266 0.000 1.023 209 R CB -0.115 30.282 30.300 0.162 0.000 0.908 209 R HN 0.238 nan 8.270 nan 0.000 0.473 210 Q N 0.119 120.131 119.800 0.353 0.000 2.352 210 Q HA 0.169 4.523 4.340 0.023 0.000 0.212 210 Q C 0.375 176.769 176.000 0.656 0.000 0.888 210 Q CA 0.115 56.146 55.803 0.379 0.000 0.934 210 Q CB 0.665 29.510 28.738 0.178 0.000 1.093 210 Q HN 0.322 nan 8.270 nan 0.000 0.523 211 I N 4.919 125.940 120.570 0.750 0.000 2.741 211 I HA -0.047 4.137 4.170 0.023 0.000 0.288 211 I C -1.823 174.423 176.117 0.214 0.000 1.192 211 I CA -1.066 60.538 61.300 0.505 0.000 1.426 211 I CB 0.283 38.486 38.000 0.340 0.000 1.367 211 I HN -0.159 nan 8.210 nan 0.000 0.563 212 P HA 0.224 nan 4.420 nan 0.000 0.263 212 P C -0.651 176.587 177.300 -0.103 0.000 1.601 212 P CA 0.417 63.520 63.100 0.005 0.000 1.161 212 P CB -0.164 31.520 31.700 -0.027 0.000 1.730 213 I N 1.626 122.095 120.570 -0.168 0.000 2.466 213 I HA 0.436 4.619 4.170 0.023 0.000 0.289 213 I C 0.632 176.555 176.117 -0.323 0.000 1.026 213 I CA -1.140 59.926 61.300 -0.390 0.000 1.078 213 I CB 1.930 39.425 38.000 -0.841 0.000 1.249 213 I HN 0.212 nan 8.210 nan 0.000 0.429 214 A N 4.584 127.238 122.820 -0.276 0.000 2.783 214 A HA -0.088 4.246 4.320 0.023 0.000 0.292 214 A C 1.429 178.988 177.584 -0.042 0.000 1.495 214 A CA 1.064 53.029 52.037 -0.120 0.000 0.787 214 A CB -1.905 17.071 19.000 -0.041 0.000 1.017 214 A HN 1.972 nan 8.150 nan 0.000 0.516 215 G N -3.385 105.383 108.800 -0.054 0.000 2.179 215 G HA2 -0.024 3.949 3.960 0.023 0.000 0.260 215 G HA3 -0.024 3.949 3.960 0.023 0.000 0.260 215 G C 0.380 175.281 174.900 0.001 0.000 0.977 215 G CA 0.976 46.063 45.100 -0.023 0.000 0.641 215 G HN 2.005 nan 8.290 nan 0.000 0.533 216 T N 2.928 117.488 114.554 0.009 0.000 2.861 216 T HA 0.626 4.989 4.350 0.023 0.000 0.287 216 T C -2.749 171.990 174.700 0.064 0.000 1.003 216 T CA -0.870 61.258 62.100 0.046 0.000 0.977 216 T CB 3.354 72.268 68.868 0.076 0.000 0.996 216 T HN 0.122 nan 8.240 nan 0.000 0.448 217 P HA 0.301 nan 4.420 nan 0.000 0.279 217 P C 0.501 177.834 177.300 0.054 0.000 1.239 217 P CA -0.363 62.785 63.100 0.081 0.000 0.789 217 P CB 1.042 32.805 31.700 0.105 0.000 0.933 218 A N 3.889 126.733 122.820 0.041 0.000 1.940 218 A HA -0.226 4.107 4.320 0.023 0.000 0.219 218 A C 1.827 179.422 177.584 0.020 0.000 1.176 218 A CA 2.148 54.199 52.037 0.022 0.000 0.631 218 A CB -1.266 17.747 19.000 0.021 0.000 0.814 218 A HN 0.678 nan 8.150 nan 0.000 0.446 219 D N 0.005 120.428 120.400 0.039 0.000 2.117 219 D HA -0.113 4.541 4.640 0.023 0.000 0.198 219 D C 1.782 178.098 176.300 0.025 0.000 0.982 219 D CA 1.754 55.780 54.000 0.043 0.000 0.828 219 D CB -0.875 39.970 40.800 0.075 0.000 0.967 219 D HN 0.268 nan 8.370 nan 0.000 0.464 220 V N 0.865 120.797 119.914 0.031 0.000 2.548 220 V HA -0.159 3.975 4.120 0.023 0.000 0.249 220 V C 2.938 178.992 176.094 -0.067 0.000 1.055 220 V CA 0.877 63.159 62.300 -0.030 0.000 1.065 220 V CB -0.186 31.683 31.823 0.078 0.000 0.681 220 V HN 0.092 nan 8.190 nan 0.000 0.462 221 V N 0.586 120.477 119.914 -0.038 0.000 2.343 221 V HA -0.261 3.873 4.120 0.023 0.000 0.247 221 V C 2.731 178.758 176.094 -0.110 0.000 1.051 221 V CA 2.102 64.357 62.300 -0.075 0.000 1.036 221 V CB -1.067 30.726 31.823 -0.050 0.000 0.654 221 V HN 0.559 nan 8.190 nan 0.000 0.451 222 A N -0.167 122.607 122.820 -0.076 0.000 1.902 222 A HA -0.158 4.176 4.320 0.023 0.000 0.217 222 A C 2.177 179.695 177.584 -0.110 0.000 1.181 222 A CA 1.842 53.833 52.037 -0.076 0.000 0.623 222 A CB -0.524 18.455 19.000 -0.035 0.000 0.818 222 A HN 0.504 nan 8.150 nan 0.000 0.443 223 I N -0.280 120.223 120.570 -0.111 0.000 2.226 223 I HA -0.281 3.903 4.170 0.023 0.000 0.245 223 I C 2.949 178.834 176.117 -0.386 0.000 1.100 223 I CA 1.110 62.339 61.300 -0.119 0.000 1.374 223 I CB -0.298 37.664 38.000 -0.064 0.000 1.057 223 I HN 0.361 nan 8.210 nan 0.000 0.413 224 A N 0.660 123.156 122.820 -0.540 0.000 1.930 224 A HA -0.222 4.111 4.320 0.023 0.000 0.217 224 A C 2.414 179.571 177.584 -0.712 0.000 1.175 224 A CA 1.593 52.997 52.037 -1.056 0.000 0.627 224 A CB -0.604 18.096 19.000 -0.501 0.000 0.815 224 A HN 0.356 nan 8.150 nan 0.000 0.443 225 R N -0.338 119.950 120.500 -0.354 0.000 2.096 225 R HA -0.183 4.170 4.340 0.023 0.000 0.235 225 R C 1.490 177.699 176.300 -0.152 0.000 1.127 225 R CA 1.913 57.886 56.100 -0.212 0.000 0.968 225 R CB -0.351 29.864 30.300 -0.142 0.000 0.861 225 R HN 0.451 nan 8.270 nan 0.000 0.440 226 D N -0.531 119.776 120.400 -0.156 0.000 2.078 226 D HA -0.182 4.471 4.640 0.023 0.000 0.193 226 D C 1.690 178.039 176.300 0.082 0.000 0.990 226 D CA 1.698 55.676 54.000 -0.037 0.000 0.827 226 D CB -0.295 40.491 40.800 -0.023 0.000 0.975 226 D HN 0.468 nan 8.370 nan 0.000 0.451 227 Y N -0.359 120.007 120.300 0.111 0.000 2.439 227 Y HA 0.321 4.884 4.550 0.022 0.000 0.292 227 Y C 1.932 177.867 175.900 0.059 0.000 1.130 227 Y CA 0.395 58.598 58.100 0.172 0.000 1.254 227 Y CB -1.053 37.543 38.460 0.227 0.000 1.000 227 Y HN -0.068 nan 8.280 nan 0.000 0.554 228 A N 1.611 124.565 122.820 0.224 0.000 1.873 228 A HA 0.030 4.364 4.320 0.023 0.000 0.215 228 A C 2.550 180.270 177.584 0.226 0.000 1.186 228 A CA 1.654 53.873 52.037 0.305 0.000 0.616 228 A CB -1.536 17.584 19.000 0.200 0.000 0.823 228 A HN 0.555 nan 8.150 nan 0.000 0.442 229 G N -1.507 107.376 108.800 0.137 0.000 2.418 229 G HA2 -0.287 3.687 3.960 0.023 0.000 0.217 229 G HA3 -0.287 3.687 3.960 0.023 0.000 0.217 229 G C 1.404 176.331 174.900 0.045 0.000 1.158 229 G CA 1.164 46.326 45.100 0.104 0.000 0.771 229 G HN 0.691 nan 8.290 nan 0.000 0.545 230 W N 1.267 122.506 121.300 -0.102 0.000 2.355 230 W HA 0.025 4.700 4.660 0.024 0.000 0.309 230 W C 2.268 178.605 176.519 -0.303 0.000 1.206 230 W CA 1.213 58.467 57.345 -0.151 0.000 1.284 230 W CB -0.513 28.886 29.460 -0.101 0.000 1.145 230 W HN 0.121 nan 8.180 nan 0.000 0.502 231 L N 1.167 121.924 121.223 -0.777 0.000 2.131 231 L HA -0.233 4.120 4.340 0.023 0.000 0.210 231 L C 2.756 178.766 176.870 -1.434 0.000 1.092 231 L CA 1.766 55.720 54.840 -1.477 0.000 0.759 231 L CB -1.067 39.804 42.059 -1.980 0.000 0.903 231 L HN 0.164 nan 8.230 nan 0.000 0.435 232 S N -1.633 113.470 115.700 -0.994 0.000 2.515 232 S HA -0.068 4.416 4.470 0.023 0.000 0.231 232 S C 1.544 175.931 174.600 -0.354 0.000 0.987 232 S CA 0.628 58.465 58.200 -0.604 0.000 0.936 232 S CB 0.004 63.137 63.200 -0.112 0.000 0.766 232 S HN 0.411 nan 8.310 nan 0.000 0.528 233 E N 0.782 120.737 120.200 -0.409 0.000 2.485 233 E HA 0.243 4.606 4.350 0.023 0.000 0.213 233 E C 0.236 176.633 176.600 -0.339 0.000 0.923 233 E CA 0.038 56.274 56.400 -0.273 0.000 1.054 233 E CB 0.649 30.257 29.700 -0.153 0.000 1.077 233 E HN 0.451 nan 8.360 nan 0.000 0.509 234 S N 3.055 118.387 115.700 -0.613 0.000 2.549 234 S HA 0.089 4.573 4.470 0.023 0.000 0.283 234 S C -1.624 172.766 174.600 -0.350 0.000 1.320 234 S CA -0.998 56.847 58.200 -0.592 0.000 1.058 234 S CB 0.890 63.376 63.200 -1.190 0.000 0.882 234 S HN -0.080 nan 8.310 nan 0.000 0.498 235 P HA 0.178 nan 4.420 nan 0.000 0.255 235 P C 0.113 177.374 177.300 -0.065 0.000 1.248 235 P CA -0.001 63.038 63.100 -0.100 0.000 0.807 235 P CB -0.080 31.589 31.700 -0.052 0.000 1.150 236 I N 2.267 122.783 120.570 -0.090 0.000 2.683 236 I HA 0.013 4.196 4.170 0.023 0.000 0.286 236 I C -1.925 174.211 176.117 0.032 0.000 1.175 236 I CA -1.763 59.529 61.300 -0.013 0.000 1.429 236 I CB -0.247 37.756 38.000 0.005 0.000 1.371 236 I HN -0.180 nan 8.210 nan 0.000 0.569 237 P HA 0.079 nan 4.420 nan 0.000 0.265 237 P C -1.182 176.346 177.300 0.380 0.000 1.193 237 P CA 0.192 63.422 63.100 0.216 0.000 0.765 237 P CB 0.471 32.283 31.700 0.187 0.000 0.823 238 K N 2.025 122.619 120.400 0.323 0.000 2.435 238 K HA 0.688 5.021 4.320 0.023 0.000 0.251 238 K C -1.342 175.179 176.600 -0.131 0.000 0.954 238 K CA -1.012 55.413 56.287 0.231 0.000 0.820 238 K CB 1.941 34.618 32.500 0.295 0.000 1.292 238 K HN 0.181 nan 8.250 nan 0.000 0.436 239 L N 2.621 123.581 121.223 -0.438 0.000 2.372 239 L HA 0.454 4.808 4.340 0.023 0.000 0.273 239 L C -1.687 174.959 176.870 -0.375 0.000 0.989 239 L CA -0.528 53.938 54.840 -0.624 0.000 0.841 239 L CB 0.968 42.296 42.059 -1.217 0.000 1.225 239 L HN 0.578 nan 8.230 nan 0.000 0.414 240 F N 6.853 126.489 119.950 -0.524 0.000 2.361 240 F HA 0.550 5.090 4.527 0.022 0.000 0.364 240 F C -0.529 174.970 175.800 -0.502 0.000 1.120 240 F CA -1.455 56.065 58.000 -0.799 0.000 1.102 240 F CB 0.577 39.206 39.000 -0.618 0.000 1.183 240 F HN 0.368 nan 8.300 nan 0.000 0.476 241 I N 6.283 126.529 120.570 -0.540 0.000 2.269 241 I HA 0.100 4.283 4.170 0.023 0.000 0.293 241 I C 0.115 175.797 176.117 -0.724 0.000 1.106 241 I CA -0.458 60.521 61.300 -0.535 0.000 1.248 241 I CB 0.031 37.871 38.000 -0.267 0.000 1.444 241 I HN 0.544 nan 8.210 nan 0.000 0.497 242 N N 5.041 123.078 118.700 -1.105 0.000 2.503 242 N HA 0.511 5.265 4.740 0.023 0.000 0.267 242 N C -0.662 174.612 175.510 -0.392 0.000 1.214 242 N CA -0.113 52.394 53.050 -0.906 0.000 0.959 242 N CB 1.072 39.015 38.487 -0.906 0.000 1.142 242 N HN 0.626 nan 8.380 nan 0.000 0.455 243 A N 1.348 124.035 122.820 -0.221 0.000 2.374 243 A HA 0.572 4.906 4.320 0.023 0.000 0.317 243 A C -1.070 176.455 177.584 -0.100 0.000 1.094 243 A CA -0.554 51.399 52.037 -0.140 0.000 0.765 243 A CB 1.237 20.181 19.000 -0.094 0.000 1.268 243 A HN 0.707 nan 8.150 nan 0.000 0.438 244 E N 2.041 122.191 120.200 -0.083 0.000 2.216 244 E HA 0.491 4.855 4.350 0.023 0.000 0.260 244 E C -2.211 174.363 176.600 -0.043 0.000 0.880 244 E CA -1.930 54.434 56.400 -0.061 0.000 0.765 244 E CB 1.844 31.505 29.700 -0.064 0.000 1.174 244 E HN 0.258 nan 8.360 nan 0.000 0.417 245 P HA 0.097 nan 4.420 nan 0.000 0.229 245 P C 0.502 177.783 177.300 -0.032 0.000 1.160 245 P CA 1.079 64.161 63.100 -0.029 0.000 0.777 245 P CB 0.204 31.892 31.700 -0.020 0.000 0.814 246 G N -0.229 108.553 108.800 -0.031 0.000 2.782 246 G HA2 0.017 3.991 3.960 0.023 0.000 0.228 246 G HA3 0.017 3.991 3.960 0.023 0.000 0.228 246 G C 0.298 175.180 174.900 -0.029 0.000 1.372 246 G CA -0.057 45.027 45.100 -0.027 0.000 0.862 246 G HN 0.528 nan 8.290 nan 0.000 0.547 247 A N -2.623 120.174 122.820 -0.038 0.000 1.687 247 A HA 0.651 4.984 4.320 0.023 0.000 0.158 247 A C 1.919 179.393 177.584 -0.184 0.000 1.516 247 A CA 1.376 53.351 52.037 -0.104 0.000 1.427 247 A CB -0.584 18.362 19.000 -0.090 0.000 1.263 247 A HN 1.998 nan 8.150 nan 0.000 0.837 248 L N 1.093 122.216 121.223 -0.166 0.000 2.068 248 L HA 0.188 4.541 4.340 0.023 0.000 0.204 248 L C 0.743 177.545 176.870 -0.114 0.000 1.076 248 L CA 2.436 57.136 54.840 -0.232 0.000 0.753 248 L CB -0.418 41.514 42.059 -0.212 0.000 0.910 248 L HN 0.298 nan 8.230 nan 0.000 0.439 249 T N 1.667 116.210 114.554 -0.017 0.000 3.688 249 T HA 0.370 4.734 4.350 0.023 0.000 0.307 249 T C 0.096 174.824 174.700 0.045 0.000 1.382 249 T CA 0.355 62.477 62.100 0.036 0.000 1.136 249 T CB -0.922 68.034 68.868 0.147 0.000 1.207 249 T HN 0.602 nan 8.240 nan 0.000 0.854 250 T N -1.677 112.873 114.554 -0.007 0.000 2.696 250 T HA 0.804 5.168 4.350 0.023 0.000 0.291 250 T C 0.842 175.533 174.700 -0.015 0.000 1.095 250 T CA -0.222 61.875 62.100 -0.005 0.000 1.026 250 T CB 1.386 70.236 68.868 -0.030 0.000 1.390 250 T HN 0.531 nan 8.240 nan 0.000 0.513 251 G N 1.141 109.935 108.800 -0.011 0.000 2.652 251 G HA2 -0.350 3.623 3.960 0.023 0.000 0.318 251 G HA3 -0.350 3.623 3.960 0.023 0.000 0.318 251 G C 0.938 175.835 174.900 -0.005 0.000 1.295 251 G CA 0.920 46.014 45.100 -0.009 0.000 0.999 251 G HN 0.985 nan 8.290 nan 0.000 0.548 252 R N -0.627 119.869 120.500 -0.006 0.000 2.091 252 R HA -0.037 4.317 4.340 0.023 0.000 0.238 252 R C 2.855 179.163 176.300 0.013 0.000 1.136 252 R CA 1.823 57.923 56.100 -0.001 0.000 0.959 252 R CB -0.362 29.929 30.300 -0.015 0.000 0.856 252 R HN 0.584 nan 8.270 nan 0.000 0.437 253 M N 0.525 120.124 119.600 -0.001 0.000 2.117 253 M HA -0.212 4.281 4.480 0.023 0.000 0.262 253 M C 2.423 178.701 176.300 -0.037 0.000 1.065 253 M CA 1.629 56.939 55.300 0.018 0.000 1.114 253 M CB -0.093 32.503 32.600 -0.007 0.000 1.361 253 M HN -0.008 nan 8.290 nan 0.000 0.408 254 R N 0.171 120.643 120.500 -0.046 0.000 2.092 254 R HA -0.166 4.187 4.340 0.023 0.000 0.231 254 R C 1.509 177.746 176.300 -0.104 0.000 1.119 254 R CA 2.124 58.179 56.100 -0.074 0.000 0.970 254 R CB -0.257 30.070 30.300 0.044 0.000 0.864 254 R HN 0.402 nan 8.270 nan 0.000 0.440 255 D N -0.065 120.314 120.400 -0.035 0.000 2.144 255 D HA -0.192 4.462 4.640 0.023 0.000 0.199 255 D C 1.557 177.837 176.300 -0.034 0.000 0.984 255 D CA 1.072 55.059 54.000 -0.021 0.000 0.834 255 D CB -0.282 40.527 40.800 0.016 0.000 0.955 255 D HN 0.209 nan 8.370 nan 0.000 0.465 256 F N 1.587 121.428 119.950 -0.183 0.000 2.084 256 F HA -0.187 4.353 4.527 0.022 0.000 0.296 256 F C 2.294 177.804 175.800 -0.484 0.000 1.111 256 F CA 0.835 58.717 58.000 -0.197 0.000 1.224 256 F CB -0.667 38.261 39.000 -0.121 0.000 0.991 256 F HN -0.030 nan 8.300 nan 0.000 0.471 257 C N 1.009 119.722 119.300 -0.979 0.000 2.403 257 C HA -0.177 4.296 4.460 0.023 0.000 0.277 257 C C 2.666 176.949 174.990 -1.179 0.000 1.248 257 C CA 1.115 59.042 59.018 -1.819 0.000 1.762 257 C CB -1.501 25.300 27.740 -1.566 0.000 2.014 257 C HN 0.404 nan 8.230 nan 0.000 0.486 258 R N 0.539 120.680 120.500 -0.597 0.000 2.339 258 R HA -0.072 4.281 4.340 0.023 0.000 0.199 258 R C 1.878 178.065 176.300 -0.187 0.000 1.018 258 R CA 1.505 57.444 56.100 -0.268 0.000 1.036 258 R CB -0.314 29.928 30.300 -0.097 0.000 0.899 258 R HN 0.792 nan 8.270 nan 0.000 0.473 259 T N -3.476 110.927 114.554 -0.252 0.000 3.060 259 T HA 0.040 4.403 4.350 0.023 0.000 0.249 259 T C 0.235 174.953 174.700 0.029 0.000 1.079 259 T CA -0.526 61.527 62.100 -0.079 0.000 1.013 259 T CB 0.097 68.952 68.868 -0.023 0.000 0.975 259 T HN 0.025 nan 8.240 nan 0.000 0.518 260 W N 3.467 124.578 121.300 -0.315 0.000 2.210 260 W HA 0.415 5.088 4.660 0.023 0.000 0.330 260 W C -2.579 173.829 176.519 -0.185 0.000 1.334 260 W CA -2.887 54.273 57.345 -0.309 0.000 1.227 260 W CB -0.461 28.777 29.460 -0.370 0.000 1.178 260 W HN 0.113 nan 8.180 nan 0.000 0.560 261 P HA -0.025 nan 4.420 nan 0.000 0.272 261 P C 0.228 177.532 177.300 0.008 0.000 1.230 261 P CA -0.058 63.032 63.100 -0.015 0.000 0.788 261 P CB 0.483 32.137 31.700 -0.077 0.000 0.949 262 N N 0.100 118.811 118.700 0.018 0.000 2.699 262 N HA -0.238 4.516 4.740 0.023 0.000 0.256 262 N C -0.713 174.846 175.510 0.081 0.000 0.993 262 N CA 0.836 53.911 53.050 0.042 0.000 0.759 262 N CB -1.013 37.491 38.487 0.029 0.000 0.906 262 N HN 0.572 nan 8.380 nan 0.000 0.541 263 Q N -0.059 119.789 119.800 0.079 0.000 2.337 263 Q HA 0.502 4.855 4.340 0.023 0.000 0.266 263 Q C -0.945 175.087 176.000 0.054 0.000 1.023 263 Q CA -0.585 55.274 55.803 0.094 0.000 0.829 263 Q CB 1.173 29.991 28.738 0.134 0.000 1.306 263 Q HN 0.243 nan 8.270 nan 0.000 0.449 264 T N 3.035 117.597 114.554 0.014 0.000 2.859 264 T HA 0.406 4.769 4.350 0.023 0.000 0.281 264 T C -1.131 173.525 174.700 -0.073 0.000 1.005 264 T CA -0.541 61.543 62.100 -0.026 0.000 1.025 264 T CB 1.318 70.163 68.868 -0.038 0.000 0.977 264 T HN 0.585 nan 8.240 nan 0.000 0.458 265 E N 2.368 122.517 120.200 -0.085 0.000 2.314 265 E HA 0.647 5.011 4.350 0.023 0.000 0.272 265 E C -1.322 175.155 176.600 -0.205 0.000 0.884 265 E CA -0.820 55.480 56.400 -0.166 0.000 0.753 265 E CB 1.512 31.151 29.700 -0.103 0.000 1.213 265 E HN 0.703 nan 8.360 nan 0.000 0.432 266 I N -0.773 119.618 120.570 -0.299 0.000 2.969 266 I HA 0.610 4.793 4.170 0.023 0.000 0.307 266 I C -1.029 174.897 176.117 -0.319 0.000 1.149 266 I CA -0.666 60.487 61.300 -0.244 0.000 1.008 266 I CB 2.595 40.481 38.000 -0.190 0.000 1.232 266 I HN 0.244 nan 8.210 nan 0.000 0.435 267 T N 3.811 118.222 114.554 -0.238 0.000 2.807 267 T HA 0.658 5.021 4.350 0.023 0.000 0.279 267 T C -0.394 174.202 174.700 -0.174 0.000 0.993 267 T CA -0.535 61.423 62.100 -0.237 0.000 0.970 267 T CB 1.738 70.492 68.868 -0.189 0.000 0.950 267 T HN 0.707 nan 8.240 nan 0.000 0.441 268 V N 0.215 120.027 119.914 -0.170 0.000 3.001 268 V HA 1.005 5.139 4.120 0.023 0.000 0.314 268 V C -0.017 176.015 176.094 -0.103 0.000 1.099 268 V CA -1.585 60.640 62.300 -0.125 0.000 0.989 268 V CB 1.367 33.115 31.823 -0.126 0.000 1.040 268 V HN 1.018 nan 8.190 nan 0.000 0.434 269 A N 1.228 124.002 122.820 -0.077 0.000 2.440 269 A HA 0.866 5.200 4.320 0.023 0.000 0.251 269 A C 0.708 178.260 177.584 -0.053 0.000 1.089 269 A CA 0.583 52.586 52.037 -0.057 0.000 0.779 269 A CB -0.226 18.749 19.000 -0.041 0.000 1.022 269 A HN 2.717 nan 8.150 nan 0.000 0.492 270 G N -1.007 107.769 108.800 -0.041 0.000 2.350 270 G HA2 0.606 4.579 3.960 0.023 0.000 0.305 270 G HA3 0.606 4.579 3.960 0.023 0.000 0.305 270 G C -0.166 174.724 174.900 -0.016 0.000 1.479 270 G CA 0.011 45.095 45.100 -0.027 0.000 0.949 270 G HN 1.537 nan 8.290 nan 0.000 0.651 271 A N -0.395 122.434 122.820 0.015 0.000 2.686 271 A HA 0.604 4.937 4.320 0.023 0.000 0.221 271 A C 1.541 179.148 177.584 0.038 0.000 2.249 271 A CA 1.876 53.933 52.037 0.033 0.000 1.005 271 A CB -0.461 18.584 19.000 0.074 0.000 1.391 271 A HN 1.410 nan 8.150 nan 0.000 0.536 272 H N -1.874 117.168 119.070 -0.046 0.000 2.338 272 H HA 0.330 4.899 4.556 0.022 0.000 0.291 272 H C -0.170 175.049 175.328 -0.182 0.000 0.989 272 H CA 0.204 56.146 56.048 -0.177 0.000 1.281 272 H CB 0.002 29.532 29.762 -0.386 0.000 1.484 272 H HN 0.296 nan 8.280 nan 0.000 0.576 273 F N 3.272 123.205 119.950 -0.028 0.000 2.705 273 F HA 0.147 4.687 4.527 0.022 0.000 0.355 273 F C 1.597 177.269 175.800 -0.214 0.000 1.172 273 F CA -0.158 57.740 58.000 -0.170 0.000 1.332 273 F CB -0.618 38.358 39.000 -0.040 0.000 1.621 273 F HN 0.319 nan 8.300 nan 0.000 0.605 274 I N -2.258 118.204 120.570 -0.179 0.000 2.657 274 I HA -0.298 3.885 4.170 0.023 0.000 0.261 274 I C 1.647 177.677 176.117 -0.145 0.000 1.212 274 I CA 1.313 62.532 61.300 -0.136 0.000 1.453 274 I CB -0.302 37.608 38.000 -0.150 0.000 1.092 274 I HN 0.231 nan 8.210 nan 0.000 0.452 275 Q N 1.350 121.011 119.800 -0.232 0.000 2.226 275 Q HA -0.121 4.232 4.340 0.023 0.000 0.204 275 Q C 1.929 177.867 176.000 -0.103 0.000 0.975 275 Q CA 1.332 57.011 55.803 -0.206 0.000 0.866 275 Q CB -0.186 28.325 28.738 -0.379 0.000 0.915 275 Q HN 0.579 nan 8.270 nan 0.000 0.440 276 E N -0.086 120.086 120.200 -0.046 0.000 2.385 276 E HA -0.052 4.312 4.350 0.023 0.000 0.194 276 E C 0.606 177.207 176.600 0.002 0.000 1.013 276 E CA 0.508 56.911 56.400 0.005 0.000 0.866 276 E CB 0.305 30.040 29.700 0.058 0.000 0.832 276 E HN 0.414 nan 8.360 nan 0.000 0.500 277 D N -0.238 120.154 120.400 -0.014 0.000 2.394 277 D HA 0.073 4.727 4.640 0.023 0.000 0.226 277 D C 0.194 176.477 176.300 -0.028 0.000 0.990 277 D CA 0.494 54.486 54.000 -0.013 0.000 0.902 277 D CB 0.550 41.345 40.800 -0.009 0.000 1.038 277 D HN -0.130 nan 8.370 nan 0.000 0.499 278 S N 1.548 117.218 115.700 -0.049 0.000 2.327 278 S HA 0.171 4.654 4.470 0.023 0.000 0.203 278 S C -1.925 172.632 174.600 -0.071 0.000 1.326 278 S CA -0.796 57.370 58.200 -0.057 0.000 1.248 278 S CB 1.877 65.035 63.200 -0.070 0.000 1.199 278 S HN 0.100 nan 8.310 nan 0.000 0.422 279 P HA -0.097 nan 4.420 nan 0.000 0.217 279 P C 0.505 177.726 177.300 -0.131 0.000 1.150 279 P CA 1.183 64.242 63.100 -0.067 0.000 0.832 279 P CB 0.219 31.899 31.700 -0.033 0.000 0.787 280 D N 0.185 120.531 120.400 -0.090 0.000 2.149 280 D HA -0.109 4.545 4.640 0.023 0.000 0.201 280 D C 1.904 178.066 176.300 -0.230 0.000 0.972 280 D CA 1.036 54.950 54.000 -0.142 0.000 0.835 280 D CB -0.292 40.542 40.800 0.056 0.000 0.966 280 D HN 0.188 nan 8.370 nan 0.000 0.476 281 E N 0.691 120.810 120.200 -0.136 0.000 2.072 281 E HA -0.053 4.311 4.350 0.023 0.000 0.191 281 E C 2.289 178.799 176.600 -0.150 0.000 0.985 281 E CA 0.377 56.705 56.400 -0.120 0.000 0.801 281 E CB -0.191 29.453 29.700 -0.093 0.000 0.750 281 E HN 0.320 nan 8.360 nan 0.000 0.452 282 I N 0.291 120.771 120.570 -0.151 0.000 2.202 282 I HA -0.176 4.007 4.170 0.023 0.000 0.242 282 I C 2.368 178.405 176.117 -0.134 0.000 1.091 282 I CA 1.331 62.563 61.300 -0.112 0.000 1.368 282 I CB -0.617 37.351 38.000 -0.052 0.000 1.058 282 I HN 0.202 nan 8.210 nan 0.000 0.410 283 G N 0.455 109.073 108.800 -0.302 0.000 2.418 283 G HA2 -0.234 3.740 3.960 0.023 0.000 0.217 283 G HA3 -0.234 3.740 3.960 0.023 0.000 0.217 283 G C 1.853 176.580 174.900 -0.288 0.000 1.158 283 G CA 0.832 45.690 45.100 -0.403 0.000 0.771 283 G HN 0.490 nan 8.290 nan 0.000 0.545 284 A N 1.084 123.699 122.820 -0.342 0.000 1.933 284 A HA 0.299 4.633 4.320 0.023 0.000 0.218 284 A C 2.797 180.370 177.584 -0.018 0.000 1.175 284 A CA 2.180 54.178 52.037 -0.065 0.000 0.628 284 A CB -0.700 18.279 19.000 -0.036 0.000 0.814 284 A HN 0.736 nan 8.150 nan 0.000 0.444 285 A N -0.022 122.766 122.820 -0.053 0.000 1.898 285 A HA -0.041 4.293 4.320 0.023 0.000 0.216 285 A C 2.107 179.707 177.584 0.028 0.000 1.181 285 A CA 1.455 53.473 52.037 -0.031 0.000 0.620 285 A CB -0.582 18.366 19.000 -0.087 0.000 0.819 285 A HN 0.485 nan 8.150 nan 0.000 0.442 286 I N -0.187 120.405 120.570 0.035 0.000 2.226 286 I HA -0.268 3.916 4.170 0.023 0.000 0.245 286 I C 2.957 179.174 176.117 0.167 0.000 1.100 286 I CA 1.027 62.398 61.300 0.118 0.000 1.374 286 I CB -0.341 37.722 38.000 0.105 0.000 1.057 286 I HN 0.353 nan 8.210 nan 0.000 0.413 287 A N 0.790 123.683 122.820 0.122 0.000 1.902 287 A HA -0.158 4.176 4.320 0.023 0.000 0.217 287 A C 2.546 180.190 177.584 0.100 0.000 1.181 287 A CA 1.870 53.975 52.037 0.114 0.000 0.623 287 A CB -0.813 18.262 19.000 0.125 0.000 0.818 287 A HN 0.430 nan 8.150 nan 0.000 0.443 288 A N -1.165 121.717 122.820 0.104 0.000 1.898 288 A HA -0.008 4.325 4.320 0.023 0.000 0.216 288 A C 2.013 179.682 177.584 0.140 0.000 1.181 288 A CA 1.600 53.694 52.037 0.095 0.000 0.620 288 A CB -0.704 18.342 19.000 0.076 0.000 0.819 288 A HN 0.650 nan 8.150 nan 0.000 0.442 289 F N 1.111 121.058 119.950 -0.006 0.000 2.069 289 F HA -0.075 4.465 4.527 0.022 0.000 0.298 289 F C 1.236 177.032 175.800 -0.007 0.000 1.113 289 F CA 0.914 58.910 58.000 -0.007 0.000 1.214 289 F CB -0.791 38.201 39.000 -0.013 0.000 0.978 289 F HN 0.019 nan 8.300 nan 0.000 0.474 293 L N 1.055 122.168 121.223 -0.183 0.000 2.313 293 L HA 0.111 4.465 4.340 0.023 0.000 0.214 293 L C 0.679 177.470 176.870 -0.131 0.000 1.119 293 L CA 1.138 55.852 54.840 -0.210 0.000 0.809 293 L CB 0.005 41.836 42.059 -0.381 0.000 0.933 293 L HN -0.030 nan 8.230 nan 0.000 0.449 294 R N 0.751 121.189 120.500 -0.104 0.000 2.835 294 R HA 0.258 4.612 4.340 0.023 0.000 0.290 294 R C -2.261 174.014 176.300 -0.042 0.000 1.410 294 R CA -1.216 54.844 56.100 -0.067 0.000 1.590 294 R CB 0.298 30.559 30.300 -0.064 0.000 1.288 294 R HN 0.043 nan 8.270 nan 0.000 0.637 295 P HA 0.169 nan 4.420 nan 0.000 0.271 295 P C -0.282 177.009 177.300 -0.016 0.000 1.216 295 P CA -0.132 62.955 63.100 -0.022 0.000 0.776 295 P CB 1.254 32.942 31.700 -0.019 0.000 0.881 296 A N 0.000 122.814 122.820 -0.010 0.000 2.254 296 A HA 0.000 4.334 4.320 0.023 0.000 0.244 296 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 296 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 296 A HN 0.000 nan 8.150 nan 0.000 0.486