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 1el5_1_B DATA FIRST_RESID 1 DATA SEQUENCE STHFDVIVVG AGSMGMAAGY QLAKQGVKTL LVDAFDPPHT NGSHHGDTRI DATA SEQUENCE IRHAYGEGRE YVPLALRSQE LWYELEKETH HKIFTKTGVL VFGPKGESAF DATA SEQUENCE VAETMEAAKE HSLTVDLLEG DEINKRWPGI TVPENYNAIF EPNSGVLFSE DATA SEQUENCE NCIRAYRELA EARGAKVLTH TRVEDFDISP DSVKIETANG SYTADKLIVS DATA SEQUENCE MGAWNSKLLS KLNLDIPLQP YRQVVGFFES DESKYSNDID FPGFMVEVPN DATA SEQUENCE GIYYGFPSFG GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.589 174.600 -0.018 0.000 1.055 1 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 1 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 2 T N 2.032 116.599 114.554 0.023 0.000 2.812 2 T HA 0.500 4.851 4.350 0.001 0.000 0.282 2 T C -1.051 173.739 174.700 0.151 0.000 0.990 2 T CA -0.326 61.822 62.100 0.081 0.000 0.960 2 T CB 1.434 70.412 68.868 0.183 0.000 0.948 2 T HN 0.314 nan 8.240 nan 0.000 0.438 3 H N 1.919 120.928 119.070 -0.102 0.000 2.467 3 H HA 0.675 5.231 4.556 0.001 0.000 0.331 3 H C -1.260 173.896 175.328 -0.287 0.000 1.120 3 H CA -0.445 55.568 56.048 -0.059 0.000 1.270 3 H CB 0.478 30.210 29.762 -0.050 0.000 1.466 3 H HN 0.463 nan 8.280 nan 0.000 0.504 4 F N 1.510 121.200 119.950 -0.434 0.000 2.611 4 F HA 0.181 4.708 4.527 0.001 0.000 0.324 4 F C 1.001 176.573 175.800 -0.379 0.000 1.061 4 F CA -0.729 57.117 58.000 -0.256 0.000 0.954 4 F CB 1.812 40.723 39.000 -0.148 0.000 1.301 4 F HN 0.567 nan 8.300 nan 0.000 0.482 5 D N 0.156 120.587 120.400 0.051 0.000 2.137 5 D HA 0.054 4.695 4.640 0.001 0.000 0.202 5 D C -0.078 176.228 176.300 0.010 0.000 0.970 5 D CA 1.542 55.558 54.000 0.026 0.000 0.837 5 D CB 0.360 41.192 40.800 0.054 0.000 0.981 5 D HN 0.011 nan 8.370 nan 0.000 0.475 6 V N 0.917 120.851 119.914 0.034 0.000 2.888 6 V HA 0.374 4.494 4.120 0.001 0.000 0.309 6 V C -0.408 175.656 176.094 -0.050 0.000 1.114 6 V CA -0.759 61.537 62.300 -0.007 0.000 0.940 6 V CB 2.957 34.770 31.823 -0.018 0.000 1.021 6 V HN -0.117 nan 8.190 nan 0.000 0.426 7 I N 3.493 124.023 120.570 -0.066 0.000 2.404 7 I HA 0.542 4.712 4.170 0.001 0.000 0.293 7 I C -0.807 175.258 176.117 -0.086 0.000 0.992 7 I CA -0.884 60.339 61.300 -0.129 0.000 1.149 7 I CB 2.165 40.113 38.000 -0.087 0.000 1.315 7 I HN 0.285 nan 8.210 nan 0.000 0.446 8 V N 7.207 127.050 119.914 -0.118 0.000 2.384 8 V HA 0.314 4.434 4.120 0.001 0.000 0.287 8 V C -0.104 175.953 176.094 -0.061 0.000 1.020 8 V CA -0.680 61.577 62.300 -0.072 0.000 0.850 8 V CB 1.800 33.574 31.823 -0.082 0.000 0.987 8 V HN 0.364 nan 8.190 nan 0.000 0.436 9 V N 4.171 124.088 119.914 0.006 0.000 2.333 9 V HA 0.816 4.936 4.120 0.001 0.000 0.274 9 V C 0.648 176.768 176.094 0.043 0.000 1.028 9 V CA 0.321 62.640 62.300 0.033 0.000 0.851 9 V CB 0.840 32.761 31.823 0.164 0.000 1.000 9 V HN 1.243 nan 8.190 nan 0.000 0.456 10 G N 4.434 113.238 108.800 0.006 0.000 2.826 10 G HA2 0.196 4.157 3.960 0.001 0.000 0.623 10 G HA3 0.196 4.157 3.960 0.001 0.000 0.623 10 G C -0.133 174.791 174.900 0.039 0.000 1.127 10 G CA -0.302 44.825 45.100 0.045 0.000 1.165 10 G HN 1.436 nan 8.290 nan 0.000 0.504 11 A N 1.516 124.354 122.820 0.030 0.000 3.293 11 A HA 0.789 5.109 4.320 0.001 0.000 0.282 11 A C 1.345 178.954 177.584 0.040 0.000 1.394 11 A CA 1.078 53.123 52.037 0.013 0.000 1.118 11 A CB -0.158 18.828 19.000 -0.023 0.000 1.133 11 A HN 1.886 nan 8.150 nan 0.000 0.627 12 G N -0.306 108.538 108.800 0.073 0.000 3.022 12 G HA2 0.352 4.313 3.960 0.001 0.000 0.157 12 G HA3 0.352 4.313 3.960 0.001 0.000 0.157 12 G C 1.214 176.106 174.900 -0.014 0.000 1.468 12 G CA 0.630 45.763 45.100 0.054 0.000 1.058 12 G HN 0.323 nan 8.290 nan 0.000 0.581 13 S N 0.133 115.864 115.700 0.052 0.000 2.359 13 S HA -0.175 4.295 4.470 0.001 0.000 0.223 13 S C 2.431 176.958 174.600 -0.122 0.000 1.039 13 S CA 1.893 60.116 58.200 0.038 0.000 1.042 13 S CB -0.280 62.976 63.200 0.094 0.000 0.915 13 S HN 0.344 nan 8.310 nan 0.000 0.439 14 M N 0.769 120.262 119.600 -0.177 0.000 2.248 14 M HA 0.153 4.633 4.480 0.001 0.000 0.265 14 M C 2.580 178.798 176.300 -0.137 0.000 1.079 14 M CA 1.336 56.501 55.300 -0.226 0.000 1.150 14 M CB -2.122 30.315 32.600 -0.271 0.000 1.366 14 M HN 0.424 nan 8.290 nan 0.000 0.433 15 G N 0.268 109.025 108.800 -0.072 0.000 2.418 15 G HA2 -0.229 3.731 3.960 0.001 0.000 0.217 15 G HA3 -0.229 3.731 3.960 0.001 0.000 0.217 15 G C 1.586 176.441 174.900 -0.075 0.000 1.158 15 G CA 0.886 45.952 45.100 -0.058 0.000 0.771 15 G HN 0.314 nan 8.290 nan 0.000 0.545 16 M N 1.292 120.858 119.600 -0.056 0.000 2.229 16 M HA 0.245 4.726 4.480 0.001 0.000 0.264 16 M C 2.629 178.847 176.300 -0.136 0.000 1.063 16 M CA 1.325 56.600 55.300 -0.041 0.000 1.114 16 M CB -0.302 32.313 32.600 0.025 0.000 1.387 16 M HN 0.238 nan 8.290 nan 0.000 0.420 17 A N -0.492 122.180 122.820 -0.246 0.000 1.898 17 A HA 0.062 4.382 4.320 0.001 0.000 0.216 17 A C 2.343 179.700 177.584 -0.379 0.000 1.181 17 A CA 1.808 53.468 52.037 -0.628 0.000 0.620 17 A CB -1.354 17.358 19.000 -0.480 0.000 0.819 17 A HN 0.562 nan 8.150 nan 0.000 0.442 18 A N -0.342 122.340 122.820 -0.230 0.000 1.908 18 A HA 0.071 4.392 4.320 0.001 0.000 0.218 18 A C 2.425 179.928 177.584 -0.135 0.000 1.181 18 A CA 2.058 53.997 52.037 -0.164 0.000 0.627 18 A CB -1.462 17.466 19.000 -0.120 0.000 0.818 18 A HN 0.750 nan 8.150 nan 0.000 0.445 19 G N -1.482 107.251 108.800 -0.111 0.000 2.446 19 G HA2 -0.311 3.649 3.960 0.001 0.000 0.217 19 G HA3 -0.311 3.649 3.960 0.001 0.000 0.217 19 G C 1.574 176.442 174.900 -0.055 0.000 1.168 19 G CA 1.339 46.395 45.100 -0.074 0.000 0.771 19 G HN 0.685 nan 8.290 nan 0.000 0.551 20 Y N 0.929 121.106 120.300 -0.204 0.000 2.145 20 Y HA -0.160 4.390 4.550 0.001 0.000 0.286 20 Y C 3.017 178.822 175.900 -0.159 0.000 1.145 20 Y CA 2.224 60.219 58.100 -0.175 0.000 1.148 20 Y CB -0.064 38.207 38.460 -0.314 0.000 0.981 20 Y HN 0.140 nan 8.280 nan 0.000 0.507 21 Q N 0.517 120.135 119.800 -0.304 0.000 2.084 21 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 21 Q C 2.431 178.275 176.000 -0.259 0.000 0.978 21 Q CA 1.841 57.442 55.803 -0.338 0.000 0.844 21 Q CB -0.467 28.160 28.738 -0.185 0.000 0.898 21 Q HN 0.588 nan 8.270 nan 0.000 0.426 22 L N -0.061 121.056 121.223 -0.178 0.000 2.027 22 L HA -0.140 4.200 4.340 0.001 0.000 0.206 22 L C 2.506 179.306 176.870 -0.118 0.000 1.074 22 L CA 1.121 55.888 54.840 -0.121 0.000 0.745 22 L CB -0.674 41.335 42.059 -0.083 0.000 0.898 22 L HN 0.113 nan 8.230 nan 0.000 0.433 23 A N -0.065 122.681 122.820 -0.123 0.000 1.940 23 A HA -0.270 4.050 4.320 0.001 0.000 0.219 23 A C 2.335 179.845 177.584 -0.124 0.000 1.176 23 A CA 1.946 53.930 52.037 -0.088 0.000 0.631 23 A CB -0.494 18.477 19.000 -0.050 0.000 0.814 23 A HN 0.302 nan 8.150 nan 0.000 0.446 24 K N -0.542 119.714 120.400 -0.241 0.000 2.211 24 K HA -0.165 4.155 4.320 0.001 0.000 0.204 24 K C 1.609 178.122 176.600 -0.146 0.000 1.047 24 K CA 1.604 57.741 56.287 -0.250 0.000 0.935 24 K CB -0.109 32.112 32.500 -0.465 0.000 0.728 24 K HN 0.652 nan 8.250 nan 0.000 0.452 25 Q N -1.301 118.424 119.800 -0.125 0.000 2.246 25 Q HA 0.130 4.470 4.340 0.001 0.000 0.202 25 Q C 0.470 176.442 176.000 -0.048 0.000 0.883 25 Q CA 0.356 56.113 55.803 -0.077 0.000 0.952 25 Q CB 1.134 29.828 28.738 -0.073 0.000 1.078 25 Q HN 0.510 nan 8.270 nan 0.000 0.493 26 G N 0.648 109.422 108.800 -0.043 0.000 2.148 26 G HA2 -0.253 3.708 3.960 0.001 0.000 0.254 26 G HA3 -0.253 3.708 3.960 0.001 0.000 0.254 26 G C 0.162 175.058 174.900 -0.007 0.000 0.981 26 G CA 0.009 45.097 45.100 -0.019 0.000 0.670 26 G HN 0.249 nan 8.290 nan 0.000 0.528 27 V N 1.164 121.070 119.914 -0.014 0.000 2.488 27 V HA 0.264 4.385 4.120 0.001 0.000 0.277 27 V C 1.139 177.252 176.094 0.031 0.000 1.046 27 V CA -0.135 62.167 62.300 0.004 0.000 0.986 27 V CB 1.540 33.357 31.823 -0.011 0.000 0.989 27 V HN 0.383 nan 8.190 nan 0.000 0.475 28 K N 3.898 124.335 120.400 0.062 0.000 2.351 28 K HA 0.185 4.505 4.320 0.001 0.000 0.287 28 K C -0.240 176.492 176.600 0.219 0.000 1.068 28 K CA 0.133 56.498 56.287 0.130 0.000 0.998 28 K CB 0.063 32.617 32.500 0.090 0.000 0.968 28 K HN 0.817 nan 8.250 nan 0.000 0.464 29 T N 4.644 119.309 114.554 0.185 0.000 2.863 29 T HA 0.371 4.722 4.350 0.001 0.000 0.285 29 T C -1.235 173.360 174.700 -0.174 0.000 1.009 29 T CA -0.763 61.361 62.100 0.039 0.000 0.989 29 T CB 1.272 70.122 68.868 -0.029 0.000 1.004 29 T HN 0.452 nan 8.240 nan 0.000 0.455 30 L N 3.641 124.544 121.223 -0.534 0.000 2.333 30 L HA 0.723 5.063 4.340 0.001 0.000 0.280 30 L C -1.776 174.812 176.870 -0.471 0.000 1.004 30 L CA -0.631 53.690 54.840 -0.865 0.000 0.820 30 L CB 0.965 42.005 42.059 -1.698 0.000 1.247 30 L HN 0.561 nan 8.230 nan 0.000 0.416 31 L N 5.881 126.895 121.223 -0.348 0.000 2.333 31 L HA 0.677 5.018 4.340 0.001 0.000 0.280 31 L C -0.823 175.902 176.870 -0.242 0.000 1.004 31 L CA -0.553 54.149 54.840 -0.230 0.000 0.820 31 L CB 2.000 43.972 42.059 -0.143 0.000 1.247 31 L HN 0.339 nan 8.230 nan 0.000 0.416 32 V N 1.707 121.492 119.914 -0.215 0.000 2.417 32 V HA 0.492 4.612 4.120 0.001 0.000 0.291 32 V C -0.862 175.136 176.094 -0.161 0.000 1.024 32 V CA -0.513 61.657 62.300 -0.216 0.000 0.861 32 V CB 1.834 33.516 31.823 -0.236 0.000 0.985 32 V HN 0.700 nan 8.190 nan 0.000 0.436 33 D N 2.454 122.746 120.400 -0.180 0.000 2.738 33 D HA 0.685 5.326 4.640 0.001 0.000 0.237 33 D C 0.757 176.862 176.300 -0.326 0.000 1.123 33 D CA -0.096 53.794 54.000 -0.184 0.000 0.856 33 D CB 2.381 43.128 40.800 -0.088 0.000 1.552 33 D HN 0.552 nan 8.370 nan 0.000 0.480 34 A N 2.280 124.813 122.820 -0.480 0.000 2.067 34 A HA 0.074 4.394 4.320 0.001 0.000 0.219 34 A C 0.213 177.081 177.584 -1.193 0.000 1.158 34 A CA 1.178 52.698 52.037 -0.861 0.000 0.661 34 A CB -0.334 17.945 19.000 -1.201 0.000 0.801 34 A HN 0.470 nan 8.150 nan 0.000 0.452 35 F N -2.109 117.590 119.950 -0.418 0.000 3.145 35 F HA 0.522 5.049 4.527 0.001 0.000 0.324 35 F C -0.266 175.165 175.800 -0.614 0.000 1.467 35 F CA -1.112 56.565 58.000 -0.539 0.000 1.048 35 F CB 0.394 38.903 39.000 -0.817 0.000 1.698 35 F HN -0.121 nan 8.300 nan 0.000 0.427 36 D N 0.900 121.204 120.400 -0.159 0.000 2.375 36 D HA 0.371 5.012 4.640 0.001 0.000 0.259 36 D C -2.892 173.518 176.300 0.183 0.000 1.235 36 D CA -2.256 51.684 54.000 -0.100 0.000 0.924 36 D CB 0.900 41.646 40.800 -0.089 0.000 1.143 36 D HN -0.081 nan 8.370 nan 0.000 0.529 37 P HA 0.244 nan 4.420 nan 0.000 0.271 37 P C -2.500 174.839 177.300 0.066 0.000 1.216 37 P CA -1.107 62.122 63.100 0.214 0.000 0.776 37 P CB 0.165 31.934 31.700 0.115 0.000 0.881 38 P HA 0.198 nan 4.420 nan 0.000 0.278 38 P C -0.896 176.522 177.300 0.195 0.000 1.238 38 P CA 0.107 63.232 63.100 0.042 0.000 0.794 38 P CB 0.694 32.361 31.700 -0.055 0.000 0.955 39 H N -1.938 117.347 119.070 0.359 0.000 2.960 39 H HA 0.596 5.152 4.556 0.001 0.000 0.303 39 H C 0.241 175.466 175.328 -0.172 0.000 1.412 39 H CA -0.654 55.426 56.048 0.054 0.000 1.227 39 H CB 0.113 29.885 29.762 0.016 0.000 1.912 39 H HN 0.271 nan 8.280 nan 0.000 0.583 40 T N -2.846 111.617 114.554 -0.151 0.000 3.215 40 T HA 0.264 4.614 4.350 0.001 0.000 0.271 40 T C -0.114 174.192 174.700 -0.656 0.000 1.012 40 T CA -0.176 61.476 62.100 -0.746 0.000 0.899 40 T CB -1.059 67.456 68.868 -0.588 0.000 1.089 40 T HN 0.645 nan 8.240 nan 0.000 0.552 41 N N 0.134 118.751 118.700 -0.138 0.000 2.220 41 N HA 0.336 5.077 4.740 0.001 0.000 0.195 41 N C 1.261 176.914 175.510 0.237 0.000 1.123 41 N CA -0.130 52.839 53.050 -0.135 0.000 0.874 41 N CB 0.652 38.681 38.487 -0.764 0.000 0.995 41 N HN 0.495 nan 8.380 nan 0.000 0.498 42 G N -0.452 108.487 108.800 0.231 0.000 3.271 42 G HA2 0.196 4.157 3.960 0.001 0.000 0.174 42 G HA3 0.196 4.157 3.960 0.001 0.000 0.174 42 G C 0.195 175.188 174.900 0.156 0.000 1.385 42 G CA -0.272 45.011 45.100 0.305 0.000 0.979 42 G HN 0.066 nan 8.290 nan 0.000 0.610 43 S N -0.013 115.732 115.700 0.075 0.000 2.593 43 S HA 0.163 4.634 4.470 0.001 0.000 0.236 43 S C 0.838 175.460 174.600 0.038 0.000 0.991 43 S CA -0.252 58.001 58.200 0.089 0.000 0.963 43 S CB -0.134 63.175 63.200 0.181 0.000 0.865 43 S HN 0.721 nan 8.310 nan 0.000 0.488 44 H N 0.359 119.467 119.070 0.064 0.000 2.784 44 H HA 0.277 4.833 4.556 0.001 0.000 0.273 44 H C 0.409 175.645 175.328 -0.153 0.000 1.112 44 H CA -0.431 55.565 56.048 -0.086 0.000 1.162 44 H CB -0.021 29.722 29.762 -0.033 0.000 1.586 44 H HN 0.473 nan 8.280 nan 0.000 0.548 45 H N -0.243 118.734 119.070 -0.155 0.000 2.645 45 H HA 0.447 5.004 4.556 0.001 0.000 0.308 45 H C 0.984 176.268 175.328 -0.074 0.000 1.495 45 H CA -0.160 55.831 56.048 -0.095 0.000 1.518 45 H CB 0.605 30.309 29.762 -0.096 0.000 1.752 45 H HN 0.196 nan 8.280 nan 0.000 0.797 46 G N -0.448 108.351 108.800 -0.002 0.000 2.159 46 G HA2 -0.321 3.640 3.960 0.001 0.000 0.227 46 G HA3 -0.321 3.640 3.960 0.001 0.000 0.227 46 G C 0.249 175.152 174.900 0.004 0.000 0.986 46 G CA 1.183 46.281 45.100 -0.002 0.000 0.651 46 G HN 0.939 nan 8.290 nan 0.000 0.523 47 D N -1.546 118.826 120.400 -0.047 0.000 3.587 47 D HA -0.212 4.429 4.640 0.001 0.000 0.199 47 D C 0.988 177.162 176.300 -0.209 0.000 1.393 47 D CA 3.909 57.872 54.000 -0.062 0.000 2.278 47 D CB -1.427 39.405 40.800 0.052 0.000 1.271 47 D HN 1.621 nan 8.370 nan 0.000 0.427 48 T N -1.454 112.865 114.554 -0.391 0.000 2.908 48 T HA 0.853 5.204 4.350 0.001 0.000 0.290 48 T C -0.509 173.825 174.700 -0.609 0.000 1.034 48 T CA -0.987 60.712 62.100 -0.668 0.000 1.010 48 T CB 2.555 70.851 68.868 -0.954 0.000 1.068 48 T HN 0.202 nan 8.240 nan 0.000 0.481 49 R N 1.445 121.739 120.500 -0.344 0.000 2.604 49 R HA 0.472 4.813 4.340 0.001 0.000 0.281 49 R C -0.778 175.630 176.300 0.180 0.000 1.020 49 R CA -0.735 55.362 56.100 -0.005 0.000 0.899 49 R CB 2.136 32.329 30.300 -0.178 0.000 1.205 49 R HN 0.745 nan 8.270 nan 0.000 0.450 50 I N 3.318 124.011 120.570 0.206 0.000 2.529 50 I HA 0.282 4.452 4.170 0.001 0.000 0.284 50 I C 0.591 176.696 176.117 -0.020 0.000 1.082 50 I CA -0.230 61.072 61.300 0.004 0.000 1.406 50 I CB 0.855 38.732 38.000 -0.204 0.000 1.405 50 I HN 0.426 nan 8.210 nan 0.000 0.548 51 I N 6.735 127.288 120.570 -0.027 0.000 2.436 51 I HA 0.464 4.634 4.170 0.001 0.000 0.289 51 I C -0.712 175.330 176.117 -0.126 0.000 1.010 51 I CA -0.462 60.804 61.300 -0.056 0.000 1.098 51 I CB 0.882 38.867 38.000 -0.025 0.000 1.266 51 I HN 0.599 nan 8.210 nan 0.000 0.434 52 R N 4.812 125.251 120.500 -0.103 0.000 2.803 52 R HA 0.510 4.850 4.340 0.001 0.000 0.276 52 R C -0.420 175.852 176.300 -0.047 0.000 0.978 52 R CA -0.544 55.476 56.100 -0.134 0.000 0.939 52 R CB 1.863 32.190 30.300 0.045 0.000 1.179 52 R HN 0.743 nan 8.270 nan 0.000 0.472 53 H N 0.099 119.215 119.070 0.077 0.000 2.393 53 H HA 0.283 4.839 4.556 0.001 0.000 0.301 53 H C 0.162 175.557 175.328 0.112 0.000 1.019 53 H CA -0.007 56.080 56.048 0.065 0.000 1.311 53 H CB 0.424 30.204 29.762 0.029 0.000 1.475 53 H HN 0.545 nan 8.280 nan 0.000 0.572 54 A N 1.335 124.262 122.820 0.179 0.000 2.491 54 A HA 0.095 4.416 4.320 0.001 0.000 0.261 54 A C -1.228 176.445 177.584 0.148 0.000 1.101 54 A CA 0.365 52.473 52.037 0.118 0.000 0.772 54 A CB -0.801 18.221 19.000 0.037 0.000 1.043 54 A HN 0.499 nan 8.150 nan 0.000 0.501 55 Y N 2.422 122.719 120.300 -0.005 0.000 2.402 55 Y HA 0.426 4.976 4.550 0.001 0.000 0.332 55 Y C 1.415 177.273 175.900 -0.070 0.000 0.960 55 Y CA -0.022 58.076 58.100 -0.004 0.000 1.228 55 Y CB 1.534 40.066 38.460 0.119 0.000 1.120 55 Y HN 0.765 nan 8.280 nan 0.000 0.491 56 G N 2.777 111.284 108.800 -0.487 0.000 2.448 56 G HA2 -0.219 3.742 3.960 0.001 0.000 0.219 56 G HA3 -0.219 3.742 3.960 0.001 0.000 0.219 56 G C 1.013 175.822 174.900 -0.150 0.000 1.127 56 G CA 0.662 45.425 45.100 -0.561 0.000 0.766 56 G HN 0.633 nan 8.290 nan 0.000 0.552 57 E N -0.434 119.595 120.200 -0.284 0.000 2.427 57 E HA 0.351 4.701 4.350 0.001 0.000 0.196 57 E C 1.013 177.718 176.600 0.175 0.000 1.028 57 E CA 0.735 57.047 56.400 -0.147 0.000 0.864 57 E CB 0.302 29.705 29.700 -0.494 0.000 0.813 57 E HN 0.398 nan 8.360 nan 0.000 0.514 58 G N 0.277 109.231 108.800 0.256 0.000 2.158 58 G HA2 -0.026 3.935 3.960 0.001 0.000 0.238 58 G HA3 -0.026 3.935 3.960 0.001 0.000 0.238 58 G C 0.054 175.198 174.900 0.406 0.000 1.723 58 G CA -0.445 44.868 45.100 0.355 0.000 0.911 58 G HN 0.097 nan 8.290 nan 0.000 0.741 59 R N 0.740 121.383 120.500 0.238 0.000 2.200 59 R HA -0.123 4.217 4.340 0.001 0.000 0.234 59 R C 1.294 177.703 176.300 0.182 0.000 1.127 59 R CA 2.049 58.282 56.100 0.223 0.000 0.989 59 R CB -0.147 30.288 30.300 0.224 0.000 0.869 59 R HN 0.464 nan 8.270 nan 0.000 0.459 60 E N 0.522 120.790 120.200 0.114 0.000 2.338 60 E HA -0.144 4.207 4.350 0.001 0.000 0.197 60 E C 0.942 177.469 176.600 -0.123 0.000 1.007 60 E CA 1.033 57.402 56.400 -0.051 0.000 0.849 60 E CB -0.481 29.075 29.700 -0.240 0.000 0.774 60 E HN 0.566 nan 8.360 nan 0.000 0.506 61 Y N -0.270 119.994 120.300 -0.060 0.000 2.544 61 Y HA -0.015 4.536 4.550 0.001 0.000 0.286 61 Y C 1.973 177.847 175.900 -0.043 0.000 1.141 61 Y CA 0.052 58.089 58.100 -0.104 0.000 1.299 61 Y CB 0.149 38.485 38.460 -0.208 0.000 1.030 61 Y HN -0.089 nan 8.280 nan 0.000 0.543 62 V N 1.179 121.116 119.914 0.039 0.000 2.252 62 V HA -0.280 3.841 4.120 0.001 0.000 0.249 62 V C -0.369 175.690 176.094 -0.059 0.000 1.056 62 V CA 2.146 64.379 62.300 -0.112 0.000 1.022 62 V CB -1.704 29.735 31.823 -0.640 0.000 0.641 62 V HN 0.293 nan 8.190 nan 0.000 0.445 63 P HA -0.163 nan 4.420 nan 0.000 0.215 63 P C 1.918 179.280 177.300 0.103 0.000 1.153 63 P CA 1.256 64.372 63.100 0.028 0.000 0.853 63 P CB -0.088 31.639 31.700 0.044 0.000 0.788 64 L N -0.655 120.670 121.223 0.170 0.000 2.093 64 L HA -0.037 4.303 4.340 0.001 0.000 0.208 64 L C 2.197 179.274 176.870 0.345 0.000 1.085 64 L CA 1.762 56.762 54.840 0.267 0.000 0.755 64 L CB -1.476 40.730 42.059 0.244 0.000 0.904 64 L HN -0.133 nan 8.230 nan 0.000 0.435 65 A N -0.700 122.351 122.820 0.385 0.000 1.898 65 A HA -0.141 4.179 4.320 0.001 0.000 0.216 65 A C 2.232 179.841 177.584 0.041 0.000 1.181 65 A CA 1.809 53.967 52.037 0.201 0.000 0.620 65 A CB -0.752 18.338 19.000 0.150 0.000 0.819 65 A HN 0.469 nan 8.150 nan 0.000 0.442 66 L N -1.215 119.999 121.223 -0.015 0.000 2.056 66 L HA -0.149 4.192 4.340 0.001 0.000 0.207 66 L C 2.751 179.577 176.870 -0.074 0.000 1.078 66 L CA 1.588 56.346 54.840 -0.136 0.000 0.749 66 L CB -0.420 41.575 42.059 -0.106 0.000 0.901 66 L HN 0.370 nan 8.230 nan 0.000 0.433 67 R N 0.351 120.852 120.500 0.000 0.000 2.081 67 R HA -0.102 4.239 4.340 0.001 0.000 0.235 67 R C 2.293 178.553 176.300 -0.066 0.000 1.131 67 R CA 1.925 58.031 56.100 0.010 0.000 0.960 67 R CB -0.664 29.705 30.300 0.116 0.000 0.856 67 R HN 0.154 nan 8.270 nan 0.000 0.436 68 S N 0.410 116.061 115.700 -0.081 0.000 2.368 68 S HA -0.180 4.291 4.470 0.001 0.000 0.225 68 S C 1.716 176.107 174.600 -0.348 0.000 1.030 68 S CA 1.345 59.373 58.200 -0.287 0.000 0.999 68 S CB -0.362 62.739 63.200 -0.165 0.000 0.844 68 S HN 0.386 nan 8.310 nan 0.000 0.459 69 Q N 1.550 121.279 119.800 -0.117 0.000 2.096 69 Q HA -0.139 4.201 4.340 0.001 0.000 0.204 69 Q C 1.802 177.725 176.000 -0.128 0.000 0.982 69 Q CA 1.739 57.475 55.803 -0.112 0.000 0.850 69 Q CB -0.316 28.323 28.738 -0.165 0.000 0.901 69 Q HN 0.623 nan 8.270 nan 0.000 0.422 70 E N -0.335 119.838 120.200 -0.045 0.000 2.077 70 E HA -0.176 4.175 4.350 0.001 0.000 0.193 70 E C 2.030 178.645 176.600 0.026 0.000 0.989 70 E CA 1.321 57.759 56.400 0.063 0.000 0.800 70 E CB -0.193 29.524 29.700 0.027 0.000 0.746 70 E HN 0.372 nan 8.360 nan 0.000 0.452 71 L N -0.613 120.538 121.223 -0.120 0.000 2.093 71 L HA -0.153 4.188 4.340 0.001 0.000 0.208 71 L C 2.217 178.997 176.870 -0.151 0.000 1.085 71 L CA 1.131 55.869 54.840 -0.171 0.000 0.755 71 L CB -0.396 41.463 42.059 -0.333 0.000 0.904 71 L HN 0.289 nan 8.230 nan 0.000 0.435 72 W N -1.361 119.862 121.300 -0.129 0.000 2.381 72 W HA -0.202 4.459 4.660 0.001 0.000 0.301 72 W C 2.460 178.884 176.519 -0.159 0.000 1.205 72 W CA 0.046 57.263 57.345 -0.213 0.000 1.285 72 W CB -0.390 28.845 29.460 -0.376 0.000 1.133 72 W HN 0.025 nan 8.180 nan 0.000 0.521 73 Y N 0.885 121.254 120.300 0.115 0.000 2.224 73 Y HA -0.219 4.332 4.550 0.001 0.000 0.289 73 Y C 2.232 178.185 175.900 0.088 0.000 1.146 73 Y CA 1.403 59.555 58.100 0.087 0.000 1.182 73 Y CB -0.985 37.500 38.460 0.042 0.000 0.983 73 Y HN 0.097 nan 8.280 nan 0.000 0.524 74 E N -0.543 119.789 120.200 0.220 0.000 2.051 74 E HA -0.219 4.132 4.350 0.001 0.000 0.192 74 E C 2.108 178.790 176.600 0.137 0.000 0.991 74 E CA 1.227 57.722 56.400 0.158 0.000 0.799 74 E CB -0.441 29.337 29.700 0.130 0.000 0.748 74 E HN 0.276 nan 8.360 nan 0.000 0.449 75 L N 1.669 122.955 121.223 0.106 0.000 2.083 75 L HA -0.203 4.137 4.340 0.001 0.000 0.209 75 L C 2.214 179.122 176.870 0.064 0.000 1.083 75 L CA 1.830 56.686 54.840 0.027 0.000 0.752 75 L CB -0.347 41.659 42.059 -0.089 0.000 0.899 75 L HN 0.009 nan 8.230 nan 0.000 0.433 76 E N -0.038 120.241 120.200 0.132 0.000 2.097 76 E HA -0.265 4.086 4.350 0.001 0.000 0.196 76 E C 2.109 178.779 176.600 0.118 0.000 1.000 76 E CA 1.771 58.256 56.400 0.141 0.000 0.804 76 E CB -0.098 29.741 29.700 0.233 0.000 0.740 76 E HN 0.492 nan 8.360 nan 0.000 0.454 77 K N -0.190 120.287 120.400 0.130 0.000 2.288 77 K HA -0.062 4.258 4.320 0.001 0.000 0.201 77 K C 1.796 178.452 176.600 0.094 0.000 1.048 77 K CA 1.195 57.547 56.287 0.108 0.000 0.956 77 K CB 0.068 32.633 32.500 0.108 0.000 0.746 77 K HN 0.235 nan 8.250 nan 0.000 0.461 78 E N -0.123 120.134 120.200 0.095 0.000 2.385 78 E HA -0.017 4.334 4.350 0.001 0.000 0.194 78 E C 0.533 177.188 176.600 0.093 0.000 1.013 78 E CA 0.397 56.858 56.400 0.102 0.000 0.866 78 E CB 0.627 30.404 29.700 0.129 0.000 0.832 78 E HN 0.008 nan 8.360 nan 0.000 0.500 79 T N -0.855 113.738 114.554 0.066 0.000 2.901 79 T HA 0.113 4.463 4.350 0.001 0.000 0.293 79 T C 0.479 175.184 174.700 0.008 0.000 1.084 79 T CA -0.821 61.309 62.100 0.050 0.000 1.008 79 T CB 1.200 70.075 68.868 0.013 0.000 1.170 79 T HN 0.173 nan 8.240 nan 0.000 0.509 80 H N 0.855 119.856 119.070 -0.116 0.000 2.551 80 H HA 0.190 4.747 4.556 0.001 0.000 0.266 80 H C 0.221 175.437 175.328 -0.187 0.000 0.964 80 H CA 0.008 55.962 56.048 -0.157 0.000 1.180 80 H CB -0.377 29.260 29.762 -0.207 0.000 1.408 80 H HN 0.461 nan 8.280 nan 0.000 0.563 81 H N 1.676 120.412 119.070 -0.557 0.000 2.629 81 H HA 0.179 4.736 4.556 0.001 0.000 0.357 81 H C 0.071 175.276 175.328 -0.205 0.000 1.121 81 H CA -0.292 55.517 56.048 -0.398 0.000 1.406 81 H CB 1.633 31.171 29.762 -0.374 0.000 1.456 81 H HN 0.081 nan 8.280 nan 0.000 0.579 82 K N 2.222 122.572 120.400 -0.084 0.000 2.322 82 K HA 0.057 4.377 4.320 0.001 0.000 0.283 82 K C 0.470 177.077 176.600 0.011 0.000 1.042 82 K CA -0.086 56.135 56.287 -0.110 0.000 0.958 82 K CB 0.189 32.474 32.500 -0.359 0.000 0.984 82 K HN 0.385 nan 8.250 nan 0.000 0.473 83 I N 3.465 124.104 120.570 0.114 0.000 3.194 83 I HA 0.216 4.386 4.170 0.001 0.000 0.271 83 I C 0.138 176.389 176.117 0.224 0.000 1.150 83 I CA 0.424 61.803 61.300 0.132 0.000 1.440 83 I CB -0.524 37.527 38.000 0.085 0.000 1.276 83 I HN 0.567 nan 8.210 nan 0.000 0.457 84 F N 0.811 120.810 119.950 0.081 0.000 2.581 84 F HA 0.529 5.056 4.527 0.001 0.000 0.311 84 F C -0.884 174.987 175.800 0.118 0.000 1.113 84 F CA -0.288 57.704 58.000 -0.014 0.000 0.935 84 F CB 1.832 40.743 39.000 -0.149 0.000 1.232 84 F HN -0.310 nan 8.300 nan 0.000 0.445 85 T N 5.428 119.554 114.554 -0.713 0.000 2.812 85 T HA 0.235 4.585 4.350 0.001 0.000 0.282 85 T C -0.506 173.613 174.700 -0.968 0.000 0.990 85 T CA -0.776 61.019 62.100 -0.508 0.000 0.960 85 T CB 1.433 70.282 68.868 -0.031 0.000 0.948 85 T HN 0.551 nan 8.240 nan 0.000 0.438 86 K N 3.016 123.042 120.400 -0.623 0.000 2.278 86 K HA 0.083 4.404 4.320 0.001 0.000 0.237 86 K C 1.540 178.132 176.600 -0.013 0.000 1.229 86 K CA -0.144 55.963 56.287 -0.300 0.000 1.155 86 K CB -0.285 32.307 32.500 0.153 0.000 1.590 86 K HN 0.771 nan 8.250 nan 0.000 0.290 87 T N -1.024 113.524 114.554 -0.011 0.000 2.995 87 T HA 0.084 4.434 4.350 0.001 0.000 0.269 87 T C 0.957 175.770 174.700 0.188 0.000 1.091 87 T CA 0.294 62.473 62.100 0.132 0.000 1.128 87 T CB -0.224 68.735 68.868 0.152 0.000 0.891 87 T HN 0.553 nan 8.240 nan 0.000 0.492 88 G N -0.095 108.769 108.800 0.106 0.000 2.712 88 G HA2 0.083 4.044 3.960 0.001 0.000 0.686 88 G HA3 0.083 4.044 3.960 0.001 0.000 0.686 88 G C -0.969 173.912 174.900 -0.031 0.000 1.321 88 G CA -0.604 44.491 45.100 -0.007 0.000 0.813 88 G HN 0.874 nan 8.290 nan 0.000 0.599 89 V N 1.654 121.422 119.914 -0.243 0.000 2.623 89 V HA 0.636 4.756 4.120 0.001 0.000 0.304 89 V C -0.002 176.060 176.094 -0.054 0.000 1.054 89 V CA -0.732 61.497 62.300 -0.118 0.000 0.882 89 V CB 1.585 33.312 31.823 -0.160 0.000 1.002 89 V HN 1.153 nan 8.190 nan 0.000 0.424 90 L N 6.442 127.698 121.223 0.054 0.000 2.289 90 L HA 0.751 5.092 4.340 0.001 0.000 0.285 90 L C -0.554 176.327 176.870 0.018 0.000 1.049 90 L CA 0.191 55.079 54.840 0.079 0.000 0.804 90 L CB 1.609 43.532 42.059 -0.227 0.000 1.195 90 L HN 0.451 nan 8.230 nan 0.000 0.428 91 V N 6.572 126.526 119.914 0.066 0.000 2.487 91 V HA 0.610 4.730 4.120 0.001 0.000 0.298 91 V C -0.553 175.638 176.094 0.162 0.000 1.028 91 V CA -0.401 61.929 62.300 0.049 0.000 0.860 91 V CB 1.216 33.036 31.823 -0.004 0.000 0.991 91 V HN 0.709 nan 8.190 nan 0.000 0.427 92 F N 2.232 122.264 119.950 0.137 0.000 2.664 92 F HA 1.061 5.588 4.527 0.001 0.000 0.317 92 F C -0.031 175.822 175.800 0.088 0.000 1.108 92 F CA -1.114 56.958 58.000 0.120 0.000 0.957 92 F CB 1.701 40.797 39.000 0.158 0.000 1.365 92 F HN 0.788 nan 8.300 nan 0.000 0.475 93 G N -0.187 108.828 108.800 0.359 0.000 2.451 93 G HA2 0.541 4.501 3.960 0.001 0.000 0.292 93 G HA3 0.541 4.501 3.960 0.001 0.000 0.292 93 G C -3.677 170.817 174.900 -0.676 0.000 1.427 93 G CA -1.402 43.636 45.100 -0.103 0.000 0.792 93 G HN 0.476 nan 8.290 nan 0.000 0.498 94 P HA 0.236 nan 4.420 nan 0.000 0.271 94 P C -0.202 176.957 177.300 -0.234 0.000 1.226 94 P CA -0.009 62.673 63.100 -0.697 0.000 0.765 94 P CB 0.552 32.031 31.700 -0.369 0.000 0.835 95 K N 2.574 122.915 120.400 -0.099 0.000 2.511 95 K HA 0.143 4.463 4.320 0.001 0.000 0.280 95 K C 1.408 177.999 176.600 -0.015 0.000 1.008 95 K CA 1.298 57.571 56.287 -0.023 0.000 1.050 95 K CB -0.523 31.990 32.500 0.021 0.000 0.889 95 K HN 0.815 nan 8.250 nan 0.000 0.484 96 G N 3.001 111.796 108.800 -0.008 0.000 2.166 96 G HA2 -0.313 3.648 3.960 0.001 0.000 0.260 96 G HA3 -0.313 3.648 3.960 0.001 0.000 0.260 96 G C 0.240 175.139 174.900 -0.001 0.000 0.986 96 G CA 0.701 45.802 45.100 0.001 0.000 0.683 96 G HN 0.776 nan 8.290 nan 0.000 0.527 97 E N -0.648 119.543 120.200 -0.015 0.000 2.758 97 E HA 0.336 4.687 4.350 0.001 0.000 0.215 97 E C 0.016 176.616 176.600 0.000 0.000 0.985 97 E CA 0.362 56.758 56.400 -0.006 0.000 1.102 97 E CB 1.020 30.713 29.700 -0.012 0.000 1.042 97 E HN 0.237 nan 8.360 nan 0.000 0.480 98 S N 0.026 115.730 115.700 0.007 0.000 2.756 98 S HA 0.499 4.969 4.470 0.001 0.000 0.303 98 S C 0.583 175.213 174.600 0.051 0.000 1.135 98 S CA -0.245 57.980 58.200 0.042 0.000 1.066 98 S CB 1.148 64.381 63.200 0.055 0.000 1.008 98 S HN 0.229 nan 8.310 nan 0.000 0.482 99 A N 4.562 127.421 122.820 0.065 0.000 1.969 99 A HA 0.065 4.385 4.320 0.001 0.000 0.218 99 A C 1.591 179.213 177.584 0.063 0.000 1.169 99 A CA 1.209 53.278 52.037 0.053 0.000 0.635 99 A CB -0.728 18.305 19.000 0.055 0.000 0.810 99 A HN 0.913 nan 8.150 nan 0.000 0.445 100 F N 0.819 120.741 119.950 -0.046 0.000 2.075 100 F HA -0.153 4.375 4.527 0.000 0.000 0.297 100 F C 2.226 177.988 175.800 -0.063 0.000 1.113 100 F CA 2.008 59.961 58.000 -0.079 0.000 1.218 100 F CB -0.499 38.442 39.000 -0.100 0.000 0.984 100 F HN 0.022 nan 8.300 nan 0.000 0.472 101 V N 0.774 120.626 119.914 -0.103 0.000 2.287 101 V HA -0.326 3.795 4.120 0.001 0.000 0.248 101 V C 2.784 178.783 176.094 -0.159 0.000 1.053 101 V CA 1.923 64.118 62.300 -0.176 0.000 1.027 101 V CB -1.687 30.130 31.823 -0.011 0.000 0.646 101 V HN 0.510 nan 8.190 nan 0.000 0.447 102 A N -0.096 122.675 122.820 -0.081 0.000 1.902 102 A HA -0.258 4.062 4.320 0.001 0.000 0.217 102 A C 2.199 179.740 177.584 -0.071 0.000 1.181 102 A CA 2.090 54.096 52.037 -0.053 0.000 0.623 102 A CB -0.481 18.509 19.000 -0.018 0.000 0.818 102 A HN 0.569 nan 8.150 nan 0.000 0.443 103 E N -0.428 119.711 120.200 -0.101 0.000 2.208 103 E HA -0.074 4.276 4.350 0.001 0.000 0.193 103 E C 1.910 178.435 176.600 -0.125 0.000 0.988 103 E CA 1.667 58.019 56.400 -0.080 0.000 0.828 103 E CB -0.495 29.174 29.700 -0.053 0.000 0.763 103 E HN 0.500 nan 8.360 nan 0.000 0.478 104 T N 0.480 114.870 114.554 -0.272 0.000 2.708 104 T HA -0.144 4.206 4.350 0.001 0.000 0.266 104 T C 1.811 176.444 174.700 -0.111 0.000 1.037 104 T CA 1.700 63.637 62.100 -0.272 0.000 1.146 104 T CB -0.202 68.381 68.868 -0.474 0.000 0.865 104 T HN 0.207 nan 8.240 nan 0.000 0.435 105 M N 0.628 120.175 119.600 -0.089 0.000 2.117 105 M HA -0.072 4.409 4.480 0.001 0.000 0.262 105 M C 2.479 178.782 176.300 0.005 0.000 1.065 105 M CA 1.281 56.566 55.300 -0.024 0.000 1.114 105 M CB -0.276 32.316 32.600 -0.014 0.000 1.361 105 M HN 0.043 nan 8.290 nan 0.000 0.408 106 E N 0.480 120.681 120.200 0.002 0.000 2.072 106 E HA -0.111 4.240 4.350 0.001 0.000 0.191 106 E C 2.128 178.768 176.600 0.066 0.000 0.985 106 E CA 1.485 57.901 56.400 0.027 0.000 0.801 106 E CB -0.289 29.424 29.700 0.022 0.000 0.750 106 E HN 0.483 nan 8.360 nan 0.000 0.452 107 A N 1.267 124.135 122.820 0.080 0.000 1.902 107 A HA -0.090 4.230 4.320 0.001 0.000 0.217 107 A C 2.405 180.107 177.584 0.198 0.000 1.181 107 A CA 2.067 54.206 52.037 0.170 0.000 0.623 107 A CB -0.564 18.518 19.000 0.137 0.000 0.818 107 A HN 0.266 nan 8.150 nan 0.000 0.443 108 A N -0.093 122.794 122.820 0.112 0.000 1.902 108 A HA -0.156 4.164 4.320 0.001 0.000 0.217 108 A C 2.106 179.752 177.584 0.103 0.000 1.181 108 A CA 1.823 53.925 52.037 0.108 0.000 0.623 108 A CB -0.405 18.634 19.000 0.065 0.000 0.818 108 A HN 0.563 nan 8.150 nan 0.000 0.443 109 K N -0.584 119.860 120.400 0.074 0.000 2.025 109 K HA -0.154 4.166 4.320 0.001 0.000 0.207 109 K C 2.100 178.720 176.600 0.033 0.000 1.049 109 K CA 1.477 57.793 56.287 0.049 0.000 0.933 109 K CB -0.151 32.368 32.500 0.031 0.000 0.714 109 K HN 0.669 nan 8.250 nan 0.000 0.438 110 E N 0.404 120.625 120.200 0.035 0.000 2.153 110 E HA -0.188 4.162 4.350 0.001 0.000 0.194 110 E C 0.739 177.209 176.600 -0.217 0.000 0.988 110 E CA 1.241 57.595 56.400 -0.076 0.000 0.811 110 E CB 0.133 29.788 29.700 -0.074 0.000 0.746 110 E HN 0.421 nan 8.360 nan 0.000 0.466 111 H N -1.012 118.079 119.070 0.034 0.000 2.528 111 H HA 0.321 4.877 4.556 0.001 0.000 0.282 111 H C -0.362 174.986 175.328 0.034 0.000 1.097 111 H CA 0.418 56.486 56.048 0.035 0.000 1.121 111 H CB 0.842 30.633 29.762 0.049 0.000 1.590 111 H HN -0.041 nan 8.280 nan 0.000 0.553 112 S N 1.016 116.772 115.700 0.094 0.000 3.550 112 S HA -0.185 4.285 4.470 0.001 0.000 0.372 112 S C 0.195 174.849 174.600 0.090 0.000 0.966 112 S CA 0.129 58.373 58.200 0.072 0.000 1.229 112 S CB -1.694 61.534 63.200 0.046 0.000 0.917 112 S HN 0.385 nan 8.310 nan 0.000 0.496 113 L N 0.632 121.920 121.223 0.109 0.000 2.418 113 L HA 0.309 4.650 4.340 0.001 0.000 0.265 113 L C 1.048 177.970 176.870 0.086 0.000 1.143 113 L CA -0.429 54.474 54.840 0.106 0.000 0.809 113 L CB 0.520 42.653 42.059 0.123 0.000 1.124 113 L HN 0.120 nan 8.230 nan 0.000 0.456 114 T N 2.626 117.232 114.554 0.086 0.000 2.727 114 T HA 0.402 4.752 4.350 0.001 0.000 0.295 114 T C -0.136 174.605 174.700 0.067 0.000 0.915 114 T CA -0.312 61.835 62.100 0.079 0.000 1.066 114 T CB 0.308 69.226 68.868 0.084 0.000 0.891 114 T HN 0.439 nan 8.240 nan 0.000 0.516 115 V N 0.659 120.618 119.914 0.075 0.000 3.188 115 V HA 0.742 4.862 4.120 0.001 0.000 0.305 115 V C -1.551 174.621 176.094 0.131 0.000 1.232 115 V CA -1.243 61.104 62.300 0.079 0.000 1.043 115 V CB 2.740 34.600 31.823 0.060 0.000 1.068 115 V HN 0.495 nan 8.190 nan 0.000 0.439 116 D N 2.207 122.731 120.400 0.206 0.000 2.256 116 D HA 0.706 5.347 4.640 0.001 0.000 0.246 116 D C -0.724 175.706 176.300 0.217 0.000 1.042 116 D CA -0.001 54.135 54.000 0.226 0.000 0.841 116 D CB 2.293 43.286 40.800 0.320 0.000 1.223 116 D HN 0.643 nan 8.370 nan 0.000 0.470 117 L N 2.573 123.887 121.223 0.152 0.000 2.322 117 L HA 0.625 4.965 4.340 0.001 0.000 0.281 117 L C -0.115 176.830 176.870 0.125 0.000 1.014 117 L CA -0.736 54.186 54.840 0.136 0.000 0.815 117 L CB 1.060 43.175 42.059 0.094 0.000 1.247 117 L HN 0.208 nan 8.230 nan 0.000 0.421 118 L N 0.927 122.235 121.223 0.142 0.000 2.600 118 L HA 0.831 5.172 4.340 0.001 0.000 0.257 118 L C -1.390 175.547 176.870 0.111 0.000 1.048 118 L CA -0.868 54.038 54.840 0.111 0.000 0.869 118 L CB 2.385 44.510 42.059 0.110 0.000 1.482 118 L HN 0.682 nan 8.230 nan 0.000 0.408 119 E N -0.559 119.687 120.200 0.077 0.000 2.412 119 E HA 0.639 4.990 4.350 0.001 0.000 0.279 119 E C 0.138 176.765 176.600 0.044 0.000 0.984 119 E CA -0.576 55.868 56.400 0.074 0.000 0.788 119 E CB 1.839 31.579 29.700 0.068 0.000 1.277 119 E HN 1.091 nan 8.360 nan 0.000 0.455 120 G N 2.244 111.071 108.800 0.044 0.000 2.672 120 G HA2 -0.483 3.478 3.960 0.001 0.000 0.324 120 G HA3 -0.483 3.478 3.960 0.001 0.000 0.324 120 G C 0.665 175.550 174.900 -0.026 0.000 1.286 120 G CA 1.073 46.178 45.100 0.007 0.000 1.004 120 G HN 0.799 nan 8.290 nan 0.000 0.548 121 D N 0.843 121.225 120.400 -0.031 0.000 2.221 121 D HA -0.026 4.614 4.640 0.001 0.000 0.204 121 D C 2.438 178.713 176.300 -0.042 0.000 0.982 121 D CA 1.861 55.835 54.000 -0.043 0.000 0.857 121 D CB -0.247 40.528 40.800 -0.041 0.000 0.934 121 D HN 0.688 nan 8.370 nan 0.000 0.475 122 E N -0.451 119.730 120.200 -0.031 0.000 2.153 122 E HA -0.148 4.203 4.350 0.001 0.000 0.194 122 E C 2.229 178.800 176.600 -0.049 0.000 0.988 122 E CA 0.597 56.968 56.400 -0.048 0.000 0.811 122 E CB 0.021 29.703 29.700 -0.029 0.000 0.746 122 E HN 0.452 nan 8.360 nan 0.000 0.466 123 I N 1.493 122.075 120.570 0.019 0.000 2.202 123 I HA -0.271 3.899 4.170 0.001 0.000 0.242 123 I C 1.876 178.061 176.117 0.113 0.000 1.091 123 I CA 1.252 62.634 61.300 0.137 0.000 1.368 123 I CB -0.356 37.700 38.000 0.093 0.000 1.058 123 I HN 0.102 nan 8.210 nan 0.000 0.410 124 N N 0.607 119.315 118.700 0.013 0.000 2.223 124 N HA -0.172 4.568 4.740 0.001 0.000 0.185 124 N C 1.751 177.245 175.510 -0.027 0.000 1.016 124 N CA 0.893 53.943 53.050 0.000 0.000 0.863 124 N CB -0.008 38.451 38.487 -0.047 0.000 0.983 124 N HN 0.355 nan 8.380 nan 0.000 0.429 125 K N 0.947 121.304 120.400 -0.072 0.000 2.031 125 K HA -0.070 4.250 4.320 0.001 0.000 0.205 125 K C 2.173 178.657 176.600 -0.194 0.000 1.049 125 K CA 0.663 56.883 56.287 -0.112 0.000 0.939 125 K CB -0.072 32.360 32.500 -0.113 0.000 0.717 125 K HN 0.095 nan 8.250 nan 0.000 0.438 126 R N -0.072 120.238 120.500 -0.318 0.000 2.081 126 R HA -0.105 4.235 4.340 0.001 0.000 0.235 126 R C 0.081 175.949 176.300 -0.720 0.000 1.131 126 R CA 1.047 56.751 56.100 -0.661 0.000 0.960 126 R CB 0.241 29.847 30.300 -1.156 0.000 0.856 126 R HN 0.167 nan 8.270 nan 0.000 0.436 127 W N 1.618 122.850 121.300 -0.114 0.000 2.453 127 W HA 0.357 5.017 4.660 0.001 0.000 0.298 127 W C -2.547 173.955 176.519 -0.029 0.000 0.983 127 W CA -2.843 54.452 57.345 -0.083 0.000 1.600 127 W CB 0.828 30.195 29.460 -0.155 0.000 1.430 127 W HN -0.058 nan 8.180 nan 0.000 0.422 128 P HA 0.055 nan 4.420 nan 0.000 0.264 128 P C 1.012 178.288 177.300 -0.039 0.000 1.183 128 P CA 2.002 65.102 63.100 -0.001 0.000 0.763 128 P CB 0.754 32.423 31.700 -0.052 0.000 0.807 129 G N 2.479 111.243 108.800 -0.061 0.000 2.278 129 G HA2 -0.171 3.789 3.960 0.001 0.000 0.210 129 G HA3 -0.171 3.789 3.960 0.001 0.000 0.210 129 G C 0.028 175.034 174.900 0.176 0.000 1.000 129 G CA -0.471 44.537 45.100 -0.153 0.000 0.635 129 G HN 0.467 nan 8.290 nan 0.000 0.495 130 I N 2.556 123.247 120.570 0.202 0.000 2.359 130 I HA 0.531 4.701 4.170 0.001 0.000 0.294 130 I C 0.198 176.332 176.117 0.029 0.000 0.987 130 I CA -0.097 61.307 61.300 0.173 0.000 1.225 130 I CB 1.962 40.077 38.000 0.192 0.000 1.366 130 I HN 0.227 nan 8.210 nan 0.000 0.466 131 T N 3.802 118.334 114.554 -0.038 0.000 3.009 131 T HA 0.590 4.940 4.350 0.001 0.000 0.346 131 T C -0.492 174.093 174.700 -0.191 0.000 1.092 131 T CA -0.690 61.337 62.100 -0.122 0.000 1.080 131 T CB 0.617 69.400 68.868 -0.141 0.000 1.037 131 T HN 0.355 nan 8.240 nan 0.000 0.487 132 V N 0.550 120.297 119.914 -0.279 0.000 2.881 132 V HA 0.877 4.997 4.120 0.001 0.000 0.316 132 V C -2.844 172.989 176.094 -0.435 0.000 1.070 132 V CA -3.036 58.985 62.300 -0.465 0.000 0.976 132 V CB 1.086 32.460 31.823 -0.749 0.000 1.038 132 V HN 0.505 nan 8.190 nan 0.000 0.446 133 P HA 0.268 nan 4.420 nan 0.000 0.272 133 P C 0.515 177.725 177.300 -0.150 0.000 1.230 133 P CA -0.200 62.716 63.100 -0.306 0.000 0.788 133 P CB 0.487 32.036 31.700 -0.251 0.000 0.949 134 E N 0.761 120.929 120.200 -0.054 0.000 2.268 134 E HA -0.185 4.165 4.350 0.001 0.000 0.195 134 E C 0.889 177.530 176.600 0.068 0.000 0.995 134 E CA 1.133 57.531 56.400 -0.003 0.000 0.836 134 E CB -0.486 29.209 29.700 -0.009 0.000 0.763 134 E HN 0.597 nan 8.360 nan 0.000 0.491 135 N N -0.536 118.243 118.700 0.132 0.000 2.370 135 N HA -0.078 4.663 4.740 0.001 0.000 0.198 135 N C -0.294 175.379 175.510 0.272 0.000 1.156 135 N CA -0.028 53.126 53.050 0.173 0.000 0.839 135 N CB 0.087 38.668 38.487 0.157 0.000 0.989 135 N HN -0.065 nan 8.380 nan 0.000 0.468 136 Y N 1.438 121.736 120.300 -0.003 0.000 2.320 136 Y HA 0.323 4.873 4.550 0.001 0.000 0.324 136 Y C 0.327 176.236 175.900 0.014 0.000 1.190 136 Y CA -1.525 56.576 58.100 0.002 0.000 1.215 136 Y CB 0.757 39.167 38.460 -0.084 0.000 1.221 136 Y HN 0.224 nan 8.280 nan 0.000 0.486 137 N N 0.797 119.582 118.700 0.142 0.000 2.577 137 N HA 0.864 5.604 4.740 0.001 0.000 0.285 137 N C -1.686 173.934 175.510 0.184 0.000 1.309 137 N CA -0.937 52.190 53.050 0.129 0.000 0.798 137 N CB 1.835 40.372 38.487 0.084 0.000 1.463 137 N HN 0.628 nan 8.380 nan 0.000 0.518 138 A N -0.750 122.180 122.820 0.184 0.000 2.610 138 A HA 0.706 5.026 4.320 0.001 0.000 0.291 138 A C -1.722 175.982 177.584 0.200 0.000 1.086 138 A CA -0.788 51.394 52.037 0.241 0.000 0.677 138 A CB 1.048 20.246 19.000 0.331 0.000 1.278 138 A HN 0.825 nan 8.150 nan 0.000 0.414 139 I N 0.580 121.263 120.570 0.189 0.000 2.499 139 I HA 0.717 4.888 4.170 0.001 0.000 0.288 139 I C -1.971 174.279 176.117 0.222 0.000 1.048 139 I CA -0.809 60.591 61.300 0.165 0.000 1.062 139 I CB 1.269 39.308 38.000 0.064 0.000 1.238 139 I HN 0.666 nan 8.210 nan 0.000 0.426 140 F N 7.338 127.364 119.950 0.126 0.000 2.458 140 F HA 0.481 5.009 4.527 0.001 0.000 0.336 140 F C -0.399 175.467 175.800 0.110 0.000 1.114 140 F CA -0.483 57.596 58.000 0.131 0.000 0.987 140 F CB 1.433 40.616 39.000 0.305 0.000 1.130 140 F HN 0.521 nan 8.300 nan 0.000 0.458 141 E N 8.490 128.237 120.200 -0.755 0.000 2.070 141 E HA 0.324 4.674 4.350 0.001 0.000 0.261 141 E C -2.024 174.052 176.600 -0.874 0.000 0.926 141 E CA -2.324 53.737 56.400 -0.565 0.000 0.760 141 E CB 1.149 30.661 29.700 -0.314 0.000 1.133 141 E HN 0.379 nan 8.360 nan 0.000 0.420 142 P HA -0.103 nan 4.420 nan 0.000 0.223 142 P C -0.056 177.229 177.300 -0.024 0.000 1.151 142 P CA 1.036 63.964 63.100 -0.287 0.000 0.787 142 P CB 0.215 31.979 31.700 0.108 0.000 0.788 143 N N -0.608 118.108 118.700 0.026 0.000 2.230 143 N HA 0.028 4.768 4.740 0.001 0.000 0.202 143 N C 0.649 176.322 175.510 0.271 0.000 1.119 143 N CA -0.231 52.944 53.050 0.207 0.000 0.851 143 N CB 0.199 38.840 38.487 0.256 0.000 0.990 143 N HN 0.208 nan 8.380 nan 0.000 0.497 144 S N -1.153 114.553 115.700 0.011 0.000 2.690 144 S HA 0.920 5.390 4.470 0.001 0.000 0.285 144 S C 0.617 175.299 174.600 0.136 0.000 1.135 144 S CA -0.229 57.913 58.200 -0.097 0.000 1.020 144 S CB 1.896 64.734 63.200 -0.604 0.000 1.159 144 S HN 0.183 nan 8.310 nan 0.000 0.534 145 G N -1.022 107.874 108.800 0.160 0.000 2.593 145 G HA2 0.415 4.376 3.960 0.001 0.000 0.103 145 G HA3 0.415 4.376 3.960 0.001 0.000 0.103 145 G C -1.798 173.125 174.900 0.038 0.000 1.103 145 G CA -0.010 45.123 45.100 0.056 0.000 1.109 145 G HN 1.148 nan 8.290 nan 0.000 0.516 146 V N 1.165 120.990 119.914 -0.148 0.000 2.588 146 V HA 0.660 4.780 4.120 0.001 0.000 0.304 146 V C -0.303 175.535 176.094 -0.427 0.000 1.042 146 V CA -0.483 61.711 62.300 -0.177 0.000 0.877 146 V CB 1.378 33.159 31.823 -0.070 0.000 0.996 146 V HN 0.598 nan 8.190 nan 0.000 0.425 147 L N 3.997 124.971 121.223 -0.416 0.000 2.334 147 L HA 0.584 4.924 4.340 0.001 0.000 0.275 147 L C -0.956 175.425 176.870 -0.816 0.000 1.036 147 L CA -0.377 54.143 54.840 -0.533 0.000 0.807 147 L CB 1.515 43.284 42.059 -0.485 0.000 1.231 147 L HN 0.480 nan 8.230 nan 0.000 0.438 148 F N 0.752 120.506 119.950 -0.327 0.000 2.351 148 F HA 0.139 4.666 4.527 0.001 0.000 0.362 148 F C 1.522 177.097 175.800 -0.376 0.000 1.131 148 F CA -0.441 57.355 58.000 -0.340 0.000 1.187 148 F CB 0.853 39.679 39.000 -0.291 0.000 1.434 148 F HN 0.575 nan 8.300 nan 0.000 0.553 149 S N 0.570 115.982 115.700 -0.481 0.000 2.382 149 S HA -0.212 4.259 4.470 0.001 0.000 0.228 149 S C 1.600 175.991 174.600 -0.348 0.000 1.027 149 S CA 1.363 59.113 58.200 -0.751 0.000 0.991 149 S CB -0.311 61.962 63.200 -1.546 0.000 0.823 149 S HN 0.668 nan 8.310 nan 0.000 0.469 150 E N 1.654 121.720 120.200 -0.224 0.000 2.106 150 E HA -0.063 4.288 4.350 0.001 0.000 0.192 150 E C 1.859 178.359 176.600 -0.167 0.000 0.984 150 E CA 0.954 57.274 56.400 -0.133 0.000 0.806 150 E CB -0.244 29.416 29.700 -0.065 0.000 0.750 150 E HN 0.460 nan 8.360 nan 0.000 0.458 151 N N 0.518 119.120 118.700 -0.164 0.000 2.166 151 N HA -0.124 4.617 4.740 0.001 0.000 0.186 151 N C 1.730 177.107 175.510 -0.222 0.000 1.019 151 N CA 0.866 53.778 53.050 -0.230 0.000 0.856 151 N CB -0.534 37.880 38.487 -0.121 0.000 0.993 151 N HN 0.196 nan 8.380 nan 0.000 0.426 152 C N 0.596 119.811 119.300 -0.142 0.000 2.432 152 C HA 0.028 4.489 4.460 0.001 0.000 0.277 152 C C 2.708 177.641 174.990 -0.095 0.000 1.249 152 C CA 0.121 59.064 59.018 -0.125 0.000 1.725 152 C CB -1.014 26.747 27.740 0.036 0.000 2.028 152 C HN 0.401 nan 8.230 nan 0.000 0.477 153 I N 0.223 120.787 120.570 -0.010 0.000 2.252 153 I HA -0.182 3.989 4.170 0.001 0.000 0.245 153 I C 2.847 178.937 176.117 -0.045 0.000 1.102 153 I CA 1.343 62.647 61.300 0.005 0.000 1.385 153 I CB -0.543 37.373 38.000 -0.140 0.000 1.064 153 I HN 0.306 nan 8.210 nan 0.000 0.414 154 R N 1.055 121.465 120.500 -0.150 0.000 2.073 154 R HA -0.197 4.144 4.340 0.001 0.000 0.234 154 R C 2.396 178.614 176.300 -0.137 0.000 1.134 154 R CA 1.717 57.703 56.100 -0.191 0.000 0.952 154 R CB -0.273 29.786 30.300 -0.402 0.000 0.850 154 R HN 0.365 nan 8.270 nan 0.000 0.433 155 A N 0.036 122.745 122.820 -0.185 0.000 1.877 155 A HA -0.192 4.128 4.320 0.001 0.000 0.216 155 A C 1.953 179.552 177.584 0.024 0.000 1.186 155 A CA 1.291 53.309 52.037 -0.031 0.000 0.620 155 A CB -0.886 18.050 19.000 -0.107 0.000 0.822 155 A HN 0.439 nan 8.150 nan 0.000 0.443 156 Y N -0.174 120.081 120.300 -0.075 0.000 2.207 156 Y HA -0.176 4.374 4.550 0.001 0.000 0.287 156 Y C 2.557 178.472 175.900 0.025 0.000 1.156 156 Y CA 1.382 59.419 58.100 -0.104 0.000 1.182 156 Y CB -0.594 37.803 38.460 -0.104 0.000 0.979 156 Y HN 0.390 nan 8.280 nan 0.000 0.521 157 R N 0.533 121.135 120.500 0.170 0.000 2.066 157 R HA -0.164 4.176 4.340 0.001 0.000 0.232 157 R C 2.011 178.386 176.300 0.124 0.000 1.131 157 R CA 1.830 57.998 56.100 0.114 0.000 0.955 157 R CB -0.172 30.163 30.300 0.058 0.000 0.851 157 R HN 0.367 nan 8.270 nan 0.000 0.432 158 E N 0.438 120.715 120.200 0.129 0.000 2.085 158 E HA -0.213 4.137 4.350 0.001 0.000 0.194 158 E C 2.086 178.785 176.600 0.165 0.000 0.994 158 E CA 1.580 58.069 56.400 0.148 0.000 0.801 158 E CB -0.117 29.698 29.700 0.192 0.000 0.743 158 E HN 0.356 nan 8.360 nan 0.000 0.453 159 L N 0.385 121.733 121.223 0.208 0.000 2.093 159 L HA -0.158 4.183 4.340 0.001 0.000 0.208 159 L C 2.541 179.564 176.870 0.255 0.000 1.085 159 L CA 0.943 55.940 54.840 0.262 0.000 0.755 159 L CB -0.413 41.872 42.059 0.377 0.000 0.904 159 L HN 0.152 nan 8.230 nan 0.000 0.435 160 A N -0.091 122.885 122.820 0.260 0.000 1.873 160 A HA -0.191 4.129 4.320 0.001 0.000 0.215 160 A C 2.182 179.825 177.584 0.098 0.000 1.186 160 A CA 1.441 53.577 52.037 0.165 0.000 0.616 160 A CB -0.411 18.674 19.000 0.141 0.000 0.823 160 A HN 0.412 nan 8.150 nan 0.000 0.442 161 E N -0.171 120.086 120.200 0.095 0.000 2.110 161 E HA -0.142 4.209 4.350 0.001 0.000 0.193 161 E C 2.261 178.905 176.600 0.073 0.000 0.988 161 E CA 0.911 57.353 56.400 0.071 0.000 0.804 161 E CB -0.309 29.430 29.700 0.066 0.000 0.745 161 E HN 0.610 nan 8.360 nan 0.000 0.458 162 A N 1.347 124.219 122.820 0.088 0.000 1.978 162 A HA -0.172 4.149 4.320 0.001 0.000 0.220 162 A C 1.904 179.527 177.584 0.064 0.000 1.170 162 A CA 1.177 53.261 52.037 0.078 0.000 0.636 162 A CB -0.298 18.758 19.000 0.092 0.000 0.810 162 A HN 0.071 nan 8.150 nan 0.000 0.448 163 R N -1.641 118.898 120.500 0.064 0.000 2.356 163 R HA 0.263 4.604 4.340 0.001 0.000 0.234 163 R C 1.130 177.452 176.300 0.036 0.000 0.929 163 R CA 0.514 56.639 56.100 0.041 0.000 1.084 163 R CB 0.031 30.344 30.300 0.023 0.000 1.105 163 R HN 0.664 nan 8.270 nan 0.000 0.515 164 G N 0.074 108.902 108.800 0.047 0.000 2.195 164 G HA2 -0.273 3.687 3.960 0.001 0.000 0.224 164 G HA3 -0.273 3.687 3.960 0.001 0.000 0.224 164 G C 0.279 175.221 174.900 0.069 0.000 0.990 164 G CA -0.170 44.963 45.100 0.055 0.000 0.639 164 G HN 0.467 nan 8.290 nan 0.000 0.514 165 A N 0.601 123.452 122.820 0.052 0.000 2.498 165 A HA 0.561 4.881 4.320 0.001 0.000 0.239 165 A C 0.473 178.075 177.584 0.031 0.000 1.068 165 A CA 0.484 52.543 52.037 0.036 0.000 0.766 165 A CB 0.388 19.394 19.000 0.009 0.000 1.003 165 A HN 0.206 nan 8.150 nan 0.000 0.497 166 K N 1.432 121.831 120.400 -0.002 0.000 2.182 166 K HA 0.534 4.855 4.320 0.001 0.000 0.262 166 K C -1.210 175.311 176.600 -0.131 0.000 0.957 166 K CA -0.505 55.763 56.287 -0.031 0.000 0.842 166 K CB 1.853 34.367 32.500 0.022 0.000 1.099 166 K HN 0.350 nan 8.250 nan 0.000 0.438 167 V N 3.981 123.838 119.914 -0.094 0.000 2.378 167 V HA 0.266 4.386 4.120 0.001 0.000 0.288 167 V C -0.698 175.321 176.094 -0.124 0.000 1.016 167 V CA -1.017 61.212 62.300 -0.117 0.000 0.840 167 V CB 1.519 33.304 31.823 -0.063 0.000 0.994 167 V HN 0.505 nan 8.190 nan 0.000 0.431 168 L N 6.582 127.694 121.223 -0.186 0.000 2.262 168 L HA 0.681 5.021 4.340 0.001 0.000 0.288 168 L C 0.575 177.348 176.870 -0.162 0.000 1.035 168 L CA 0.424 55.161 54.840 -0.171 0.000 0.820 168 L CB 1.404 43.302 42.059 -0.268 0.000 1.204 168 L HN 0.868 nan 8.230 nan 0.000 0.424 169 T N 0.268 114.744 114.554 -0.130 0.000 2.912 169 T HA 0.359 4.709 4.350 0.001 0.000 0.280 169 T C 0.334 174.922 174.700 -0.187 0.000 0.989 169 T CA -0.309 61.660 62.100 -0.219 0.000 0.995 169 T CB 0.569 69.280 68.868 -0.262 0.000 1.077 169 T HN 0.647 nan 8.240 nan 0.000 0.531 170 H N -1.187 117.789 119.070 -0.157 0.000 2.741 170 H HA -0.124 4.433 4.556 0.001 0.000 0.305 170 H C -0.482 174.711 175.328 -0.226 0.000 1.169 170 H CA 1.186 57.106 56.048 -0.214 0.000 1.144 170 H CB -2.373 27.322 29.762 -0.112 0.000 1.397 170 H HN 0.754 nan 8.280 nan 0.000 0.409 171 T N 0.835 115.262 114.554 -0.211 0.000 2.906 171 T HA 0.317 4.668 4.350 0.001 0.000 0.302 171 T C 0.495 175.047 174.700 -0.247 0.000 1.002 171 T CA -0.748 61.246 62.100 -0.176 0.000 0.988 171 T CB 1.933 70.725 68.868 -0.126 0.000 0.972 171 T HN 0.278 nan 8.240 nan 0.000 0.447 172 R N 3.129 123.478 120.500 -0.252 0.000 2.234 172 R HA 0.500 4.841 4.340 0.001 0.000 0.324 172 R C -0.513 175.662 176.300 -0.207 0.000 1.054 172 R CA -0.399 55.533 56.100 -0.280 0.000 0.912 172 R CB 0.431 30.557 30.300 -0.289 0.000 1.030 172 R HN 0.401 nan 8.270 nan 0.000 0.455 173 V N 5.359 125.147 119.914 -0.211 0.000 2.508 173 V HA 0.027 4.148 4.120 0.001 0.000 0.281 173 V C 0.702 176.635 176.094 -0.269 0.000 1.041 173 V CA 0.404 62.557 62.300 -0.244 0.000 1.016 173 V CB 1.373 33.033 31.823 -0.271 0.000 0.984 173 V HN 0.936 nan 8.190 nan 0.000 0.478 174 E N 2.124 122.160 120.200 -0.273 0.000 2.413 174 E HA 0.166 4.517 4.350 0.001 0.000 0.203 174 E C -0.104 176.344 176.600 -0.253 0.000 0.957 174 E CA 0.124 56.402 56.400 -0.203 0.000 0.950 174 E CB 0.655 30.280 29.700 -0.125 0.000 0.957 174 E HN 0.744 nan 8.360 nan 0.000 0.497 175 D N -1.364 118.772 120.400 -0.441 0.000 2.653 175 D HA 0.277 4.917 4.640 0.001 0.000 0.258 175 D C -1.737 174.191 176.300 -0.621 0.000 1.252 175 D CA -0.595 53.175 54.000 -0.384 0.000 0.777 175 D CB 1.140 41.862 40.800 -0.130 0.000 1.339 175 D HN -0.199 nan 8.370 nan 0.000 0.422 176 F N 0.483 120.433 119.950 -0.001 0.000 2.563 176 F HA 0.430 4.958 4.527 0.001 0.000 0.316 176 F C -0.110 175.670 175.800 -0.034 0.000 1.076 176 F CA -0.834 57.156 58.000 -0.018 0.000 0.921 176 F CB 1.913 40.897 39.000 -0.027 0.000 1.209 176 F HN -0.043 nan 8.300 nan 0.000 0.462 177 D N 2.587 123.073 120.400 0.143 0.000 2.421 177 D HA 0.376 5.016 4.640 0.001 0.000 0.254 177 D C -1.285 175.016 176.300 0.002 0.000 1.238 177 D CA -0.205 53.826 54.000 0.051 0.000 0.919 177 D CB 0.797 41.616 40.800 0.031 0.000 1.152 177 D HN 0.211 nan 8.370 nan 0.000 0.552 178 I N 2.625 123.138 120.570 -0.094 0.000 2.377 178 I HA 0.395 4.566 4.170 0.001 0.000 0.293 178 I C 0.715 176.736 176.117 -0.159 0.000 0.987 178 I CA -0.677 60.492 61.300 -0.217 0.000 1.185 178 I CB 0.969 38.599 38.000 -0.616 0.000 1.341 178 I HN 0.353 nan 8.210 nan 0.000 0.455 179 S N 6.818 122.470 115.700 -0.079 0.000 2.709 179 S HA 0.647 5.117 4.470 0.001 0.000 0.302 179 S C -2.094 172.519 174.600 0.021 0.000 1.127 179 S CA -1.177 57.017 58.200 -0.010 0.000 0.905 179 S CB 2.050 65.255 63.200 0.008 0.000 1.151 179 S HN 0.429 nan 8.310 nan 0.000 0.510 180 P HA -0.059 nan 4.420 nan 0.000 0.219 180 P C 0.184 177.509 177.300 0.042 0.000 1.146 180 P CA 1.555 64.687 63.100 0.054 0.000 0.808 180 P CB -0.237 31.489 31.700 0.043 0.000 0.779 181 D N -1.428 118.993 120.400 0.035 0.000 2.535 181 D HA 0.121 4.762 4.640 0.001 0.000 0.229 181 D C -0.010 176.322 176.300 0.054 0.000 1.238 181 D CA -0.399 53.625 54.000 0.039 0.000 0.824 181 D CB 0.063 40.882 40.800 0.031 0.000 1.045 181 D HN 0.165 nan 8.370 nan 0.000 0.500 182 S N -0.932 114.798 115.700 0.050 0.000 2.595 182 S HA 0.580 5.050 4.470 0.001 0.000 0.270 182 S C -0.938 173.687 174.600 0.041 0.000 1.145 182 S CA -0.537 57.707 58.200 0.073 0.000 0.825 182 S CB 1.556 64.816 63.200 0.101 0.000 1.107 182 S HN 0.491 nan 8.310 nan 0.000 0.461 183 V N -1.055 118.892 119.914 0.056 0.000 2.914 183 V HA 0.951 5.072 4.120 0.001 0.000 0.314 183 V C -0.776 175.364 176.094 0.077 0.000 1.084 183 V CA -0.757 61.566 62.300 0.039 0.000 0.963 183 V CB 1.606 33.446 31.823 0.028 0.000 1.025 183 V HN 1.305 nan 8.190 nan 0.000 0.432 184 K N 2.764 123.216 120.400 0.087 0.000 2.527 184 K HA 0.779 5.099 4.320 0.001 0.000 0.260 184 K C -1.506 175.154 176.600 0.099 0.000 0.937 184 K CA -0.826 55.517 56.287 0.093 0.000 0.826 184 K CB 2.501 35.038 32.500 0.062 0.000 1.359 184 K HN 1.044 nan 8.250 nan 0.000 0.434 185 I N -0.778 119.842 120.570 0.083 0.000 2.785 185 I HA 0.561 4.732 4.170 0.001 0.000 0.302 185 I C -0.858 175.261 176.117 0.003 0.000 1.069 185 I CA -0.799 60.505 61.300 0.008 0.000 1.045 185 I CB 2.243 40.250 38.000 0.013 0.000 1.236 185 I HN 0.375 nan 8.210 nan 0.000 0.429 186 E N 3.454 123.609 120.200 -0.074 0.000 2.166 186 E HA 0.527 4.877 4.350 0.001 0.000 0.275 186 E C -0.754 175.820 176.600 -0.043 0.000 0.941 186 E CA -0.253 56.110 56.400 -0.061 0.000 0.784 186 E CB 2.222 31.870 29.700 -0.086 0.000 1.115 186 E HN 0.850 nan 8.360 nan 0.000 0.399 187 T N -2.087 112.463 114.554 -0.007 0.000 2.894 187 T HA 0.537 4.887 4.350 0.001 0.000 0.309 187 T C 0.954 175.653 174.700 -0.002 0.000 1.208 187 T CA -0.249 61.861 62.100 0.017 0.000 1.016 187 T CB 1.658 70.606 68.868 0.134 0.000 1.192 187 T HN 0.224 nan 8.240 nan 0.000 0.491 188 A N 1.809 124.625 122.820 -0.007 0.000 1.927 188 A HA -0.148 4.173 4.320 0.001 0.000 0.220 188 A C 1.746 179.328 177.584 -0.005 0.000 1.185 188 A CA 2.025 54.055 52.037 -0.013 0.000 0.639 188 A CB -1.174 17.817 19.000 -0.015 0.000 0.820 188 A HN 0.926 nan 8.150 nan 0.000 0.451 189 N N -0.950 117.764 118.700 0.024 0.000 2.268 189 N HA 0.389 5.129 4.740 0.001 0.000 0.204 189 N C 0.262 175.765 175.510 -0.011 0.000 1.124 189 N CA 0.267 53.333 53.050 0.026 0.000 0.838 189 N CB 0.468 38.993 38.487 0.064 0.000 0.994 189 N HN 0.603 nan 8.380 nan 0.000 0.489 190 G N 0.323 109.071 108.800 -0.086 0.000 2.337 190 G HA2 -0.004 3.957 3.960 0.001 0.000 0.310 190 G HA3 -0.004 3.957 3.960 0.001 0.000 0.310 190 G C -1.075 173.522 174.900 -0.505 0.000 1.534 190 G CA -0.900 44.033 45.100 -0.279 0.000 0.982 190 G HN 0.057 nan 8.290 nan 0.000 0.672 191 S N -0.556 114.837 115.700 -0.512 0.000 2.578 191 S HA 0.854 5.324 4.470 0.001 0.000 0.283 191 S C -0.885 173.322 174.600 -0.655 0.000 1.195 191 S CA -0.619 57.333 58.200 -0.413 0.000 1.050 191 S CB 1.449 64.541 63.200 -0.181 0.000 1.012 191 S HN 0.821 nan 8.310 nan 0.000 0.511 192 Y N 0.390 120.715 120.300 0.043 0.000 2.425 192 Y HA 0.606 5.156 4.550 0.001 0.000 0.344 192 Y C 0.655 176.607 175.900 0.086 0.000 0.969 192 Y CA -0.723 57.432 58.100 0.093 0.000 1.052 192 Y CB 2.371 40.873 38.460 0.069 0.000 1.215 192 Y HN 0.963 nan 8.280 nan 0.000 0.451 193 T N -0.406 114.305 114.554 0.262 0.000 2.930 193 T HA 1.008 5.359 4.350 0.001 0.000 0.290 193 T C -0.568 174.149 174.700 0.029 0.000 1.052 193 T CA -0.610 61.599 62.100 0.182 0.000 1.017 193 T CB 2.145 71.158 68.868 0.241 0.000 1.137 193 T HN 1.040 nan 8.240 nan 0.000 0.511 194 A N 0.642 123.434 122.820 -0.046 0.000 2.536 194 A HA 0.660 4.980 4.320 0.001 0.000 0.293 194 A C -0.213 177.370 177.584 -0.001 0.000 1.119 194 A CA -0.642 51.251 52.037 -0.240 0.000 0.654 194 A CB 0.603 19.561 19.000 -0.070 0.000 1.291 194 A HN 0.701 nan 8.150 nan 0.000 0.439 195 D N 0.191 120.603 120.400 0.018 0.000 2.271 195 D HA 0.132 4.773 4.640 0.001 0.000 0.206 195 D C -0.061 176.267 176.300 0.046 0.000 0.967 195 D CA 1.214 55.268 54.000 0.089 0.000 0.867 195 D CB 0.325 41.188 40.800 0.104 0.000 0.960 195 D HN 0.324 nan 8.370 nan 0.000 0.509 196 K N 0.383 120.796 120.400 0.022 0.000 2.469 196 K HA 0.493 4.814 4.320 0.001 0.000 0.254 196 K C -1.069 175.533 176.600 0.002 0.000 0.939 196 K CA -0.920 55.374 56.287 0.012 0.000 0.812 196 K CB 2.998 35.504 32.500 0.010 0.000 1.301 196 K HN -0.081 nan 8.250 nan 0.000 0.433 197 L N 2.185 123.407 121.223 -0.002 0.000 2.385 197 L HA 0.582 4.923 4.340 0.001 0.000 0.273 197 L C -1.332 175.531 176.870 -0.012 0.000 0.990 197 L CA -0.457 54.381 54.840 -0.003 0.000 0.821 197 L CB 1.385 43.444 42.059 -0.001 0.000 1.279 197 L HN 0.601 nan 8.230 nan 0.000 0.412 198 I N 5.322 125.885 120.570 -0.011 0.000 2.378 198 I HA 0.470 4.640 4.170 0.001 0.000 0.291 198 I C -0.884 175.234 176.117 0.002 0.000 0.992 198 I CA -0.874 60.419 61.300 -0.012 0.000 1.154 198 I CB 2.007 39.993 38.000 -0.023 0.000 1.315 198 I HN 0.288 nan 8.210 nan 0.000 0.448 199 V N 5.181 125.094 119.914 -0.000 0.000 2.357 199 V HA 0.384 4.504 4.120 0.001 0.000 0.284 199 V C -0.017 176.110 176.094 0.056 0.000 1.018 199 V CA -0.340 61.973 62.300 0.021 0.000 0.841 199 V CB 1.381 33.171 31.823 -0.055 0.000 0.991 199 V HN 0.868 nan 8.190 nan 0.000 0.437 200 S N 3.656 119.408 115.700 0.087 0.000 2.512 200 S HA 0.395 4.866 4.470 0.001 0.000 0.161 200 S C -0.019 174.676 174.600 0.158 0.000 1.383 200 S CA -0.572 57.697 58.200 0.115 0.000 1.248 200 S CB 0.233 63.472 63.200 0.065 0.000 1.488 200 S HN 0.568 nan 8.310 nan 0.000 0.382 201 M N 2.113 121.834 119.600 0.201 0.000 2.581 201 M HA 0.288 4.768 4.480 0.001 0.000 0.224 201 M C 1.570 178.108 176.300 0.397 0.000 1.171 201 M CA 0.477 55.941 55.300 0.273 0.000 0.993 201 M CB -0.450 32.320 32.600 0.284 0.000 1.685 201 M HN 0.887 nan 8.290 nan 0.000 0.479 202 G N 1.510 110.508 108.800 0.331 0.000 2.634 202 G HA2 -0.416 3.545 3.960 0.001 0.000 0.309 202 G HA3 -0.416 3.545 3.960 0.001 0.000 0.309 202 G C 0.890 175.968 174.900 0.296 0.000 1.265 202 G CA 0.494 45.800 45.100 0.344 0.000 0.998 202 G HN 0.507 nan 8.290 nan 0.000 0.551 203 A N -1.341 121.615 122.820 0.226 0.000 2.024 203 A HA -0.015 4.306 4.320 0.001 0.000 0.220 203 A C 2.073 179.602 177.584 -0.092 0.000 1.164 203 A CA 2.169 54.178 52.037 -0.047 0.000 0.643 203 A CB -0.514 18.277 19.000 -0.349 0.000 0.806 203 A HN 0.715 nan 8.150 nan 0.000 0.451 204 W N 0.019 121.393 121.300 0.125 0.000 2.937 204 W HA -0.007 4.654 4.660 0.001 0.000 0.245 204 W C 1.430 178.010 176.519 0.103 0.000 1.306 204 W CA 0.495 57.906 57.345 0.110 0.000 1.470 204 W CB -0.669 28.862 29.460 0.119 0.000 1.132 204 W HN 0.591 nan 8.180 nan 0.000 0.675 205 N N 0.553 119.415 118.700 0.270 0.000 2.223 205 N HA -0.171 4.569 4.740 0.001 0.000 0.185 205 N C 2.009 177.594 175.510 0.124 0.000 1.016 205 N CA 1.853 55.014 53.050 0.185 0.000 0.863 205 N CB -0.211 38.359 38.487 0.138 0.000 0.983 205 N HN -0.076 nan 8.380 nan 0.000 0.429 206 S N 0.393 116.144 115.700 0.084 0.000 2.469 206 S HA -0.039 4.431 4.470 0.001 0.000 0.238 206 S C 1.416 176.045 174.600 0.048 0.000 0.998 206 S CA 0.833 59.056 58.200 0.038 0.000 0.957 206 S CB 0.035 63.227 63.200 -0.013 0.000 0.764 206 S HN 0.285 nan 8.310 nan 0.000 0.514 207 K N -0.575 119.881 120.400 0.093 0.000 2.399 207 K HA 0.337 4.657 4.320 0.001 0.000 0.196 207 K C 0.502 177.191 176.600 0.148 0.000 1.117 207 K CA -0.038 56.315 56.287 0.110 0.000 0.965 207 K CB 0.177 32.757 32.500 0.134 0.000 0.983 207 K HN 0.193 nan 8.250 nan 0.000 0.531 208 L N 0.880 122.219 121.223 0.194 0.000 2.693 208 L HA 0.204 4.545 4.340 0.001 0.000 0.235 208 L C 1.428 178.434 176.870 0.227 0.000 1.127 208 L CA 0.744 55.722 54.840 0.229 0.000 0.914 208 L CB -0.135 42.097 42.059 0.290 0.000 1.193 208 L HN 0.075 nan 8.230 nan 0.000 0.502 209 L N -0.448 120.862 121.223 0.146 0.000 2.376 209 L HA -0.101 4.239 4.340 0.001 0.000 0.219 209 L C 2.342 179.267 176.870 0.092 0.000 1.133 209 L CA 0.990 55.882 54.840 0.087 0.000 0.816 209 L CB -0.339 41.745 42.059 0.042 0.000 0.933 209 L HN 0.393 nan 8.230 nan 0.000 0.449 210 S N -1.121 114.642 115.700 0.106 0.000 2.474 210 S HA -0.098 4.373 4.470 0.001 0.000 0.235 210 S C 1.767 176.445 174.600 0.131 0.000 0.997 210 S CA 0.456 58.715 58.200 0.099 0.000 0.949 210 S CB -0.158 63.092 63.200 0.082 0.000 0.766 210 S HN 0.268 nan 8.310 nan 0.000 0.517 211 K N 0.999 121.510 120.400 0.185 0.000 2.504 211 K HA 0.264 4.584 4.320 0.001 0.000 0.195 211 K C 0.920 177.666 176.600 0.242 0.000 1.036 211 K CA 0.380 56.817 56.287 0.249 0.000 0.984 211 K CB -0.284 32.456 32.500 0.400 0.000 0.788 211 K HN 0.476 nan 8.250 nan 0.000 0.488 212 L N 0.454 121.768 121.223 0.151 0.000 2.965 212 L HA 0.177 4.517 4.340 0.001 0.000 0.254 212 L C 0.287 177.310 176.870 0.255 0.000 1.220 212 L CA -0.157 54.756 54.840 0.122 0.000 1.023 212 L CB -0.301 41.765 42.059 0.011 0.000 1.355 212 L HN 0.299 nan 8.230 nan 0.000 0.545 213 N N 0.932 119.737 118.700 0.175 0.000 2.741 213 N HA -0.186 4.554 4.740 0.001 0.000 0.250 213 N C -0.555 175.025 175.510 0.117 0.000 1.115 213 N CA 0.096 53.238 53.050 0.154 0.000 0.724 213 N CB -0.500 38.097 38.487 0.184 0.000 1.090 213 N HN 0.299 nan 8.380 nan 0.000 0.558 214 L N 0.446 121.715 121.223 0.076 0.000 2.334 214 L HA 0.431 4.772 4.340 0.001 0.000 0.276 214 L C -0.213 176.664 176.870 0.012 0.000 1.014 214 L CA -0.704 54.135 54.840 -0.000 0.000 0.815 214 L CB 1.679 43.695 42.059 -0.072 0.000 1.268 214 L HN 0.017 nan 8.230 nan 0.000 0.428 215 D N 3.874 124.273 120.400 -0.003 0.000 2.375 215 D HA 0.462 5.103 4.640 0.001 0.000 0.259 215 D C -1.037 175.261 176.300 -0.005 0.000 1.235 215 D CA -0.109 53.895 54.000 0.006 0.000 0.924 215 D CB 0.605 41.411 40.800 0.010 0.000 1.143 215 D HN 0.263 nan 8.370 nan 0.000 0.529 216 I N 3.200 123.768 120.570 -0.004 0.000 2.466 216 I HA 0.327 4.498 4.170 0.001 0.000 0.289 216 I C -2.167 173.952 176.117 0.003 0.000 1.026 216 I CA -2.300 58.996 61.300 -0.006 0.000 1.078 216 I CB 2.315 40.305 38.000 -0.017 0.000 1.249 216 I HN 0.052 nan 8.210 nan 0.000 0.429 217 P HA 0.204 nan 4.420 nan 0.000 0.260 217 P C -1.114 176.196 177.300 0.017 0.000 1.207 217 P CA 0.341 63.447 63.100 0.011 0.000 0.780 217 P CB 0.220 31.928 31.700 0.014 0.000 0.789 218 L N 3.452 124.683 121.223 0.014 0.000 2.446 218 L HA 0.363 4.703 4.340 0.001 0.000 0.268 218 L C -0.216 176.659 176.870 0.007 0.000 0.975 218 L CA -0.736 54.119 54.840 0.024 0.000 0.848 218 L CB 2.182 44.254 42.059 0.022 0.000 1.225 218 L HN 0.183 nan 8.230 nan 0.000 0.410 219 Q N 5.578 125.397 119.800 0.031 0.000 2.348 219 Q HA 0.506 4.846 4.340 0.001 0.000 0.265 219 Q C -2.656 173.303 176.000 -0.067 0.000 0.998 219 Q CA -1.816 53.950 55.803 -0.062 0.000 0.831 219 Q CB 2.105 30.794 28.738 -0.082 0.000 1.251 219 Q HN 0.157 nan 8.270 nan 0.000 0.456 220 P HA 0.224 nan 4.420 nan 0.000 0.279 220 P C -1.433 175.673 177.300 -0.323 0.000 1.239 220 P CA -0.037 62.983 63.100 -0.134 0.000 0.789 220 P CB 0.524 32.108 31.700 -0.193 0.000 0.933 221 Y N 0.326 120.546 120.300 -0.133 0.000 2.477 221 Y HA 0.454 5.005 4.550 0.001 0.000 0.347 221 Y C 0.784 176.506 175.900 -0.297 0.000 0.981 221 Y CA -0.969 56.988 58.100 -0.238 0.000 1.033 221 Y CB 2.228 40.518 38.460 -0.283 0.000 1.245 221 Y HN 0.161 nan 8.280 nan 0.000 0.455 222 R N 2.940 123.324 120.500 -0.193 0.000 2.234 222 R HA 0.307 4.648 4.340 0.001 0.000 0.324 222 R C -1.250 174.857 176.300 -0.321 0.000 1.054 222 R CA -0.333 55.632 56.100 -0.224 0.000 0.912 222 R CB 0.476 30.642 30.300 -0.225 0.000 1.030 222 R HN 0.620 nan 8.270 nan 0.000 0.455 223 Q N 4.377 123.993 119.800 -0.308 0.000 2.309 223 Q HA 0.233 4.573 4.340 0.001 0.000 0.270 223 Q C -0.505 175.425 176.000 -0.116 0.000 1.023 223 Q CA -0.688 54.901 55.803 -0.356 0.000 0.758 223 Q CB 2.071 30.349 28.738 -0.766 0.000 1.247 223 Q HN 0.594 nan 8.270 nan 0.000 0.455 224 V N -0.099 119.809 119.914 -0.011 0.000 2.966 224 V HA 0.911 5.031 4.120 0.001 0.000 0.317 224 V C 0.151 176.377 176.094 0.220 0.000 1.070 224 V CA -0.730 61.670 62.300 0.167 0.000 1.008 224 V CB 1.713 33.678 31.823 0.236 0.000 1.070 224 V HN 0.477 nan 8.190 nan 0.000 0.457 225 V N -0.577 119.496 119.914 0.264 0.000 3.007 225 V HA 1.051 5.172 4.120 0.001 0.000 0.311 225 V C 0.058 176.182 176.094 0.050 0.000 1.120 225 V CA 0.024 62.402 62.300 0.130 0.000 0.980 225 V CB 1.245 33.073 31.823 0.008 0.000 1.033 225 V HN 1.536 nan 8.190 nan 0.000 0.429 226 G N 1.228 110.004 108.800 -0.041 0.000 2.571 226 G HA2 0.743 4.704 3.960 0.001 0.000 0.304 226 G HA3 0.743 4.704 3.960 0.001 0.000 0.304 226 G C -1.779 172.897 174.900 -0.372 0.000 1.314 226 G CA -0.688 44.216 45.100 -0.327 0.000 0.975 226 G HN 0.611 nan 8.290 nan 0.000 0.485 227 F N 0.594 120.216 119.950 -0.546 0.000 2.427 227 F HA 0.618 5.146 4.527 0.001 0.000 0.346 227 F C -0.406 175.068 175.800 -0.542 0.000 1.120 227 F CA -0.525 57.299 58.000 -0.294 0.000 1.033 227 F CB 1.957 40.833 39.000 -0.208 0.000 1.126 227 F HN 0.225 nan 8.300 nan 0.000 0.462 228 F N 0.966 120.957 119.950 0.069 0.000 2.532 228 F HA 0.357 4.884 4.527 0.001 0.000 0.321 228 F C 0.150 175.950 175.800 -0.001 0.000 1.089 228 F CA -1.246 56.762 58.000 0.014 0.000 0.926 228 F CB 1.477 40.456 39.000 -0.034 0.000 1.168 228 F HN 0.303 nan 8.300 nan 0.000 0.459 229 E N 1.715 122.008 120.200 0.155 0.000 2.417 229 E HA 0.313 4.663 4.350 0.001 0.000 0.261 229 E C -1.022 175.618 176.600 0.066 0.000 1.000 229 E CA 0.344 56.797 56.400 0.088 0.000 0.919 229 E CB 0.480 30.217 29.700 0.063 0.000 0.955 229 E HN 0.579 nan 8.360 nan 0.000 0.455 230 S N 3.004 118.727 115.700 0.039 0.000 2.661 230 S HA 0.240 4.711 4.470 0.001 0.000 0.285 230 S C -1.202 173.450 174.600 0.087 0.000 1.138 230 S CA -1.002 57.197 58.200 -0.002 0.000 0.855 230 S CB 1.140 64.269 63.200 -0.118 0.000 1.136 230 S HN 0.615 nan 8.310 nan 0.000 0.484 231 D N 1.468 121.976 120.400 0.179 0.000 2.348 231 D HA 0.096 4.736 4.640 0.001 0.000 0.259 231 D C 0.857 177.254 176.300 0.161 0.000 1.296 231 D CA 0.044 54.142 54.000 0.164 0.000 0.931 231 D CB 0.412 41.316 40.800 0.172 0.000 1.067 231 D HN 0.355 nan 8.370 nan 0.000 0.503 232 E N 1.726 121.982 120.200 0.093 0.000 2.265 232 E HA -0.147 4.203 4.350 0.001 0.000 0.196 232 E C 1.685 178.307 176.600 0.037 0.000 0.996 232 E CA 0.643 57.086 56.400 0.072 0.000 0.832 232 E CB -0.076 29.660 29.700 0.061 0.000 0.756 232 E HN 0.597 nan 8.360 nan 0.000 0.491 233 S N -0.028 115.681 115.700 0.015 0.000 2.555 233 S HA -0.006 4.464 4.470 0.001 0.000 0.230 233 S C 1.592 176.159 174.600 -0.055 0.000 0.978 233 S CA 0.615 58.810 58.200 -0.008 0.000 0.934 233 S CB 0.143 63.337 63.200 -0.009 0.000 0.766 233 S HN 0.143 nan 8.310 nan 0.000 0.533 234 K N -0.941 119.377 120.400 -0.137 0.000 2.443 234 K HA 0.251 4.572 4.320 0.001 0.000 0.200 234 K C 0.453 176.748 176.600 -0.508 0.000 1.278 234 K CA 0.311 56.385 56.287 -0.355 0.000 0.925 234 K CB 0.199 32.288 32.500 -0.685 0.000 1.225 234 K HN 0.410 nan 8.250 nan 0.000 0.514 235 Y N 0.882 121.044 120.300 -0.230 0.000 2.485 235 Y HA 0.250 4.801 4.550 0.001 0.000 0.260 235 Y C 0.781 176.592 175.900 -0.149 0.000 1.173 235 Y CA -0.442 57.356 58.100 -0.504 0.000 1.252 235 Y CB 0.987 39.081 38.460 -0.609 0.000 1.123 235 Y HN -0.139 nan 8.280 nan 0.000 0.524 236 S N 0.911 116.661 115.700 0.083 0.000 2.580 236 S HA -0.032 4.439 4.470 0.001 0.000 0.274 236 S C 1.397 176.069 174.600 0.119 0.000 1.329 236 S CA -0.285 57.967 58.200 0.086 0.000 1.036 236 S CB 0.542 63.791 63.200 0.082 0.000 0.919 236 S HN 0.576 nan 8.310 nan 0.000 0.515 237 N N 3.115 121.835 118.700 0.033 0.000 2.205 237 N HA -0.146 4.594 4.740 0.001 0.000 0.186 237 N C 0.869 176.470 175.510 0.151 0.000 1.015 237 N CA 2.035 55.126 53.050 0.068 0.000 0.862 237 N CB -0.189 38.336 38.487 0.063 0.000 0.986 237 N HN 0.627 nan 8.380 nan 0.000 0.429 238 D N -0.224 120.258 120.400 0.136 0.000 2.218 238 D HA -0.133 4.508 4.640 0.001 0.000 0.204 238 D C 1.000 177.369 176.300 0.115 0.000 0.976 238 D CA 0.724 54.799 54.000 0.125 0.000 0.853 238 D CB -0.084 40.779 40.800 0.105 0.000 0.939 238 D HN 0.401 nan 8.370 nan 0.000 0.481 239 I N 0.721 121.365 120.570 0.123 0.000 3.889 239 I HA -0.005 4.165 4.170 0.001 0.000 0.332 239 I C -0.679 175.534 176.117 0.161 0.000 1.493 239 I CA 0.057 61.425 61.300 0.114 0.000 1.158 239 I CB -0.174 37.876 38.000 0.084 0.000 1.117 239 I HN -0.231 nan 8.210 nan 0.000 0.411 240 D N 0.181 120.692 120.400 0.186 0.000 2.870 240 D HA -0.304 4.336 4.640 0.001 0.000 0.228 240 D C 0.073 176.547 176.300 0.290 0.000 1.147 240 D CA 0.714 54.849 54.000 0.224 0.000 0.757 240 D CB -1.864 39.052 40.800 0.192 0.000 1.091 240 D HN 0.334 nan 8.370 nan 0.000 0.429 241 F N 1.365 121.405 119.950 0.149 0.000 2.495 241 F HA 0.314 4.841 4.527 0.001 0.000 0.365 241 F C -1.648 174.197 175.800 0.076 0.000 1.090 241 F CA -1.210 56.862 58.000 0.120 0.000 1.235 241 F CB 0.870 39.926 39.000 0.093 0.000 1.119 241 F HN -0.155 nan 8.300 nan 0.000 0.562 242 P HA 0.274 nan 4.420 nan 0.000 0.280 242 P C -0.499 176.761 177.300 -0.066 0.000 1.272 242 P CA -0.377 62.598 63.100 -0.208 0.000 0.819 242 P CB 1.073 32.607 31.700 -0.276 0.000 1.122 243 G N -0.120 108.670 108.800 -0.016 0.000 2.599 243 G HA2 0.543 4.504 3.960 0.001 0.000 0.264 243 G HA3 0.543 4.504 3.960 0.001 0.000 0.264 243 G C -0.937 173.897 174.900 -0.111 0.000 1.200 243 G CA -0.453 44.553 45.100 -0.156 0.000 0.896 243 G HN 0.588 nan 8.290 nan 0.000 0.536 244 F N -2.262 117.493 119.950 -0.325 0.000 2.703 244 F HA 0.708 5.235 4.527 0.001 0.000 0.308 244 F C -0.898 174.744 175.800 -0.265 0.000 1.126 244 F CA -1.629 56.200 58.000 -0.286 0.000 0.959 244 F CB 2.035 40.857 39.000 -0.296 0.000 1.297 244 F HN 0.587 nan 8.300 nan 0.000 0.441 245 M N 4.537 124.105 119.600 -0.054 0.000 2.206 245 M HA 0.696 5.176 4.480 0.001 0.000 0.272 245 M C -2.021 174.255 176.300 -0.039 0.000 1.012 245 M CA -0.587 54.658 55.300 -0.092 0.000 0.986 245 M CB 1.850 34.377 32.600 -0.121 0.000 1.740 245 M HN 1.002 nan 8.290 nan 0.000 0.472 246 V N 1.005 120.849 119.914 -0.115 0.000 3.130 246 V HA 0.765 4.886 4.120 0.001 0.000 0.310 246 V C -1.393 174.685 176.094 -0.026 0.000 1.158 246 V CA -0.666 61.519 62.300 -0.192 0.000 1.029 246 V CB 2.123 33.491 31.823 -0.757 0.000 1.057 246 V HN 0.929 nan 8.190 nan 0.000 0.436 247 E N 1.227 121.473 120.200 0.076 0.000 2.165 247 E HA 0.693 5.044 4.350 0.001 0.000 0.266 247 E C -0.769 175.946 176.600 0.191 0.000 0.889 247 E CA -0.689 55.788 56.400 0.128 0.000 0.756 247 E CB 2.023 31.792 29.700 0.115 0.000 1.131 247 E HN 1.115 nan 8.360 nan 0.000 0.411 248 V N 1.376 121.452 119.914 0.270 0.000 3.204 248 V HA 0.583 4.704 4.120 0.001 0.000 0.316 248 V C -2.127 174.136 176.094 0.281 0.000 1.160 248 V CA -1.877 60.615 62.300 0.320 0.000 1.044 248 V CB 1.021 33.056 31.823 0.352 0.000 1.136 248 V HN 0.577 nan 8.190 nan 0.000 0.455 249 P HA -0.167 nan 4.420 nan 0.000 0.216 249 P C 1.014 178.435 177.300 0.201 0.000 1.154 249 P CA 2.137 65.364 63.100 0.211 0.000 0.865 249 P CB -0.148 31.672 31.700 0.201 0.000 0.789 250 N N -1.024 117.829 118.700 0.254 0.000 2.383 250 N HA 0.126 4.867 4.740 0.001 0.000 0.192 250 N C 0.786 176.490 175.510 0.323 0.000 1.141 250 N CA 0.942 54.145 53.050 0.254 0.000 0.851 250 N CB 0.080 38.709 38.487 0.237 0.000 0.976 250 N HN 0.185 nan 8.380 nan 0.000 0.465 251 G N 0.029 109.010 108.800 0.302 0.000 2.293 251 G HA2 0.072 4.033 3.960 0.001 0.000 0.282 251 G HA3 0.072 4.033 3.960 0.001 0.000 0.282 251 G C -1.732 173.309 174.900 0.235 0.000 1.299 251 G CA -0.811 44.439 45.100 0.249 0.000 1.018 251 G HN 0.127 nan 8.290 nan 0.000 0.478 252 I N 0.704 121.330 120.570 0.093 0.000 2.359 252 I HA 0.573 4.743 4.170 0.001 0.000 0.294 252 I C -0.604 175.508 176.117 -0.010 0.000 0.987 252 I CA -0.645 60.674 61.300 0.032 0.000 1.225 252 I CB 1.423 39.356 38.000 -0.111 0.000 1.366 252 I HN 0.474 nan 8.210 nan 0.000 0.466 253 Y N 5.210 125.491 120.300 -0.033 0.000 2.562 253 Y HA 0.570 5.121 4.550 0.001 0.000 0.343 253 Y C -0.598 175.189 175.900 -0.188 0.000 1.025 253 Y CA -0.728 57.262 58.100 -0.183 0.000 1.082 253 Y CB 2.053 40.081 38.460 -0.721 0.000 1.264 253 Y HN 0.441 nan 8.280 nan 0.000 0.478 254 Y N -1.039 119.133 120.300 -0.213 0.000 2.562 254 Y HA 0.982 5.532 4.550 0.001 0.000 0.345 254 Y C -0.551 174.833 175.900 -0.860 0.000 1.045 254 Y CA -1.710 56.057 58.100 -0.553 0.000 1.028 254 Y CB 1.649 39.818 38.460 -0.485 0.000 1.297 254 Y HN 0.733 nan 8.280 nan 0.000 0.463 255 G N 0.751 108.505 108.800 -1.743 0.000 2.550 255 G HA2 0.626 4.587 3.960 0.001 0.000 0.293 255 G HA3 0.626 4.587 3.960 0.001 0.000 0.293 255 G C -2.475 171.521 174.900 -1.507 0.000 1.402 255 G CA -1.142 43.028 45.100 -1.550 0.000 0.784 255 G HN 0.557 nan 8.290 nan 0.000 0.482 256 F N 0.664 120.413 119.950 -0.336 0.000 2.576 256 F HA 0.618 5.145 4.527 0.001 0.000 0.313 256 F C -1.966 173.861 175.800 0.046 0.000 1.078 256 F CA -1.848 56.100 58.000 -0.088 0.000 0.921 256 F CB 2.941 41.920 39.000 -0.035 0.000 1.232 256 F HN 0.249 nan 8.300 nan 0.000 0.459 257 P HA 0.033 nan 4.420 nan 0.000 0.274 257 P C -0.487 176.668 177.300 -0.242 0.000 1.256 257 P CA -0.305 62.862 63.100 0.112 0.000 0.795 257 P CB 1.266 33.016 31.700 0.082 0.000 1.038 258 S N 0.454 116.093 115.700 -0.101 0.000 2.510 258 S HA 0.302 4.773 4.470 0.001 0.000 0.279 258 S C -0.815 173.709 174.600 -0.126 0.000 1.284 258 S CA -0.413 57.764 58.200 -0.038 0.000 1.059 258 S CB -1.116 62.119 63.200 0.060 0.000 0.901 258 S HN 0.201 nan 8.310 nan 0.000 0.491 259 F N 2.827 122.896 119.950 0.199 0.000 2.411 259 F HA 0.493 5.021 4.527 0.001 0.000 0.352 259 F C 1.438 177.304 175.800 0.111 0.000 1.123 259 F CA -0.212 57.889 58.000 0.169 0.000 1.044 259 F CB 1.470 40.595 39.000 0.210 0.000 1.135 259 F HN 0.845 nan 8.300 nan 0.000 0.461 260 G N 2.191 111.141 108.800 0.251 0.000 2.341 260 G HA2 -0.036 3.925 3.960 0.001 0.000 0.292 260 G HA3 -0.036 3.925 3.960 0.001 0.000 0.292 260 G C 1.060 176.028 174.900 0.113 0.000 1.021 260 G CA 0.583 45.771 45.100 0.146 0.000 0.905 260 G HN 1.770 nan 8.290 nan 0.000 0.508 261 G N -2.260 106.609 108.800 0.114 0.000 2.168 261 G HA2 -0.182 3.779 3.960 0.001 0.000 0.257 261 G HA3 -0.182 3.779 3.960 0.001 0.000 0.257 261 G C 1.933 176.888 174.900 0.091 0.000 0.997 261 G CA 1.620 46.773 45.100 0.088 0.000 0.708 261 G HN 2.290 nan 8.290 nan 0.000 0.520 262 C N -0.701 118.680 119.300 0.134 0.000 2.472 262 C HA 0.559 5.020 4.460 0.001 0.000 0.278 262 C C 1.769 176.879 174.990 0.201 0.000 1.447 262 C CA 0.137 59.233 59.018 0.130 0.000 1.773 262 C CB -1.204 26.647 27.740 0.184 0.000 1.793 262 C HN 2.451 nan 8.230 nan 0.000 0.544 263 G N 0.304 109.216 108.800 0.188 0.000 2.675 263 G HA2 0.016 3.976 3.960 0.001 0.000 0.686 263 G HA3 0.016 3.976 3.960 0.001 0.000 0.686 263 G C -0.808 174.208 174.900 0.192 0.000 1.215 263 G CA -0.226 44.982 45.100 0.179 0.000 0.777 263 G HN 1.134 nan 8.290 nan 0.000 0.638 264 L N 0.629 121.915 121.223 0.105 0.000 2.453 264 L HA 0.617 4.958 4.340 0.001 0.000 0.272 264 L C 0.737 177.666 176.870 0.099 0.000 1.182 264 L CA -0.160 54.729 54.840 0.082 0.000 0.858 264 L CB 0.453 42.477 42.059 -0.058 0.000 1.120 264 L HN 0.747 nan 8.230 nan 0.000 0.474 265 K N 5.058 125.464 120.400 0.011 0.000 2.221 265 K HA 0.584 4.904 4.320 0.001 0.000 0.258 265 K C -1.679 174.904 176.600 -0.029 0.000 0.944 265 K CA -0.794 55.341 56.287 -0.253 0.000 0.823 265 K CB 1.569 33.638 32.500 -0.719 0.000 1.113 265 K HN 0.580 nan 8.250 nan 0.000 0.431 266 L N 2.301 123.499 121.223 -0.042 0.000 2.422 266 L HA 0.709 5.049 4.340 0.001 0.000 0.264 266 L C -1.027 175.712 176.870 -0.220 0.000 0.984 266 L CA -0.088 54.687 54.840 -0.108 0.000 0.819 266 L CB 2.321 44.411 42.059 0.053 0.000 1.330 266 L HN 0.768 nan 8.230 nan 0.000 0.410 267 G N 1.684 110.093 108.800 -0.651 0.000 2.563 267 G HA2 0.453 4.414 3.960 0.001 0.000 0.302 267 G HA3 0.453 4.414 3.960 0.001 0.000 0.302 267 G C -2.384 172.276 174.900 -0.400 0.000 1.301 267 G CA -0.396 44.323 45.100 -0.636 0.000 0.965 267 G HN 0.469 nan 8.290 nan 0.000 0.480 268 Y N 1.297 121.475 120.300 -0.203 0.000 2.342 268 Y HA 0.417 4.967 4.550 0.001 0.000 0.338 268 Y C 0.931 176.795 175.900 -0.060 0.000 0.965 268 Y CA -1.359 56.520 58.100 -0.368 0.000 1.159 268 Y CB 1.338 39.630 38.460 -0.281 0.000 1.157 268 Y HN 0.749 nan 8.280 nan 0.000 0.486 269 H N 2.293 121.335 119.070 -0.045 0.000 2.384 269 H HA 0.010 4.567 4.556 0.001 0.000 0.300 269 H C 1.539 176.712 175.328 -0.258 0.000 1.057 269 H CA 2.381 58.439 56.048 0.016 0.000 1.370 269 H CB 0.353 30.139 29.762 0.039 0.000 1.417 269 H HN 0.715 nan 8.280 nan 0.000 0.527 270 T N 0.326 114.526 114.554 -0.589 0.000 2.759 270 T HA -0.089 4.262 4.350 0.001 0.000 0.269 270 T C 0.194 174.527 174.700 -0.613 0.000 1.042 270 T CA 1.289 63.032 62.100 -0.595 0.000 1.140 270 T CB -0.285 68.339 68.868 -0.408 0.000 0.864 270 T HN 0.202 nan 8.240 nan 0.000 0.455 271 F N 0.522 119.850 119.950 -1.038 0.000 2.522 271 F HA 0.656 5.183 4.527 0.000 0.000 0.324 271 F C 0.013 175.514 175.800 -0.499 0.000 1.077 271 F CA -0.735 56.860 58.000 -0.675 0.000 0.944 271 F CB 1.703 40.349 39.000 -0.590 0.000 1.175 271 F HN 0.065 nan 8.300 nan 0.000 0.468 272 G N 3.572 111.395 108.800 -1.629 0.000 2.632 272 G HA2 0.437 4.397 3.960 0.001 0.000 0.292 272 G HA3 0.437 4.397 3.960 0.001 0.000 0.292 272 G C -2.215 172.078 174.900 -1.012 0.000 1.465 272 G CA -0.970 43.406 45.100 -1.207 0.000 0.824 272 G HN 0.596 nan 8.290 nan 0.000 0.509 273 Q N 0.834 120.212 119.800 -0.702 0.000 2.288 273 Q HA 0.372 4.712 4.340 0.001 0.000 0.254 273 Q C 0.159 175.961 176.000 -0.330 0.000 0.932 273 Q CA 0.015 55.553 55.803 -0.441 0.000 0.902 273 Q CB 1.258 29.734 28.738 -0.436 0.000 1.203 273 Q HN 0.395 nan 8.270 nan 0.000 0.415 274 K N 2.649 122.850 120.400 -0.332 0.000 2.379 274 K HA 0.287 4.607 4.320 0.001 0.000 0.284 274 K C -0.300 176.113 176.600 -0.312 0.000 1.044 274 K CA -0.039 55.948 56.287 -0.500 0.000 0.974 274 K CB 0.090 32.347 32.500 -0.405 0.000 0.962 274 K HN 0.511 nan 8.250 nan 0.000 0.474 275 I N -1.738 118.644 120.570 -0.314 0.000 3.354 275 I HA 0.415 4.586 4.170 0.001 0.000 0.316 275 I C -0.936 175.066 176.117 -0.192 0.000 1.182 275 I CA -0.951 60.231 61.300 -0.196 0.000 0.942 275 I CB 1.543 39.450 38.000 -0.155 0.000 1.299 275 I HN 0.349 nan 8.210 nan 0.000 0.473 276 D N 2.027 122.340 120.400 -0.144 0.000 2.278 276 D HA 0.405 5.045 4.640 0.001 0.000 0.245 276 D C -2.061 174.127 176.300 -0.187 0.000 1.052 276 D CA -2.028 51.882 54.000 -0.149 0.000 0.834 276 D CB 2.822 43.574 40.800 -0.081 0.000 1.194 276 D HN 0.420 nan 8.370 nan 0.000 0.481 277 P HA -0.086 nan 4.420 nan 0.000 0.223 277 P C 0.350 177.552 177.300 -0.162 0.000 1.144 277 P CA 0.834 63.620 63.100 -0.525 0.000 0.783 277 P CB 0.585 31.428 31.700 -1.427 0.000 0.771 278 D N -0.911 119.492 120.400 0.005 0.000 2.360 278 D HA 0.008 4.649 4.640 0.001 0.000 0.210 278 D C 1.415 177.781 176.300 0.111 0.000 1.047 278 D CA 1.128 55.245 54.000 0.195 0.000 0.854 278 D CB 0.181 41.128 40.800 0.245 0.000 0.936 278 D HN 0.330 nan 8.370 nan 0.000 0.514 279 T N -2.001 112.578 114.554 0.041 0.000 3.111 279 T HA 0.229 4.580 4.350 0.001 0.000 0.284 279 T C 0.829 175.541 174.700 0.020 0.000 0.983 279 T CA -0.430 61.690 62.100 0.033 0.000 0.900 279 T CB 0.260 69.140 68.868 0.020 0.000 1.132 279 T HN 0.012 nan 8.240 nan 0.000 0.531 280 I N 2.463 123.034 120.570 0.003 0.000 2.752 280 I HA 0.174 4.345 4.170 0.001 0.000 0.287 280 I C 0.072 176.213 176.117 0.041 0.000 1.188 280 I CA -0.183 61.120 61.300 0.005 0.000 1.427 280 I CB 0.547 38.527 38.000 -0.033 0.000 1.365 280 I HN 0.242 nan 8.210 nan 0.000 0.585 281 N N 6.007 124.751 118.700 0.073 0.000 2.420 281 N HA 0.208 4.949 4.740 0.001 0.000 0.249 281 N C 0.150 175.713 175.510 0.088 0.000 1.033 281 N CA -0.566 52.530 53.050 0.077 0.000 0.944 281 N CB 0.567 39.105 38.487 0.085 0.000 1.113 281 N HN 0.534 nan 8.380 nan 0.000 0.502 282 R N 1.947 122.488 120.500 0.068 0.000 2.391 282 R HA 0.029 4.369 4.340 0.001 0.000 0.249 282 R C -0.291 176.070 176.300 0.102 0.000 0.957 282 R CA 0.137 56.285 56.100 0.079 0.000 1.093 282 R CB 0.046 30.374 30.300 0.045 0.000 1.156 282 R HN 0.640 nan 8.270 nan 0.000 0.526 283 E N 1.110 121.370 120.200 0.100 0.000 2.174 283 E HA 0.073 4.424 4.350 0.001 0.000 0.282 283 E C -1.159 175.538 176.600 0.161 0.000 0.992 283 E CA -0.602 55.869 56.400 0.118 0.000 0.803 283 E CB 0.679 30.422 29.700 0.071 0.000 1.090 283 E HN -0.063 nan 8.360 nan 0.000 0.396 284 F N 3.944 123.938 119.950 0.073 0.000 2.484 284 F HA 0.383 4.910 4.527 0.001 0.000 0.360 284 F C 1.218 177.069 175.800 0.086 0.000 1.101 284 F CA 1.371 59.425 58.000 0.090 0.000 1.251 284 F CB 0.884 39.928 39.000 0.072 0.000 1.132 284 F HN 0.700 nan 8.300 nan 0.000 0.570 285 G N 3.332 111.845 108.800 -0.479 0.000 2.194 285 G HA2 -0.280 3.680 3.960 0.001 0.000 0.236 285 G HA3 -0.280 3.680 3.960 0.001 0.000 0.236 285 G C 0.721 175.578 174.900 -0.071 0.000 0.987 285 G CA 0.350 45.329 45.100 -0.201 0.000 0.635 285 G HN 1.467 nan 8.290 nan 0.000 0.520 286 V N -2.712 117.167 119.914 -0.059 0.000 2.970 286 V HA 0.341 4.462 4.120 0.001 0.000 0.260 286 V C 1.106 177.073 176.094 -0.212 0.000 1.100 286 V CA 0.973 63.197 62.300 -0.127 0.000 1.122 286 V CB -0.716 31.002 31.823 -0.176 0.000 0.721 286 V HN 0.419 nan 8.190 nan 0.000 0.483 287 Y N 1.090 121.340 120.300 -0.084 0.000 2.352 287 Y HA 0.532 5.083 4.550 0.001 0.000 0.339 287 Y C -1.274 174.592 175.900 -0.056 0.000 0.992 287 Y CA -2.318 55.755 58.100 -0.045 0.000 1.100 287 Y CB 1.780 40.230 38.460 -0.017 0.000 1.192 287 Y HN -0.109 nan 8.280 nan 0.000 0.458 288 P HA -0.169 nan 4.420 nan 0.000 0.218 288 P C 0.328 177.675 177.300 0.077 0.000 1.148 288 P CA 1.502 64.646 63.100 0.072 0.000 0.822 288 P CB 0.454 32.188 31.700 0.058 0.000 0.784 289 E N 0.145 120.408 120.200 0.103 0.000 2.204 289 E HA -0.165 4.186 4.350 0.001 0.000 0.195 289 E C 1.706 178.368 176.600 0.104 0.000 0.990 289 E CA 1.025 57.480 56.400 0.092 0.000 0.821 289 E CB -0.853 28.900 29.700 0.088 0.000 0.750 289 E HN 0.260 nan 8.360 nan 0.000 0.477 290 D N 0.703 121.118 120.400 0.024 0.000 2.127 290 D HA -0.228 4.412 4.640 0.001 0.000 0.190 290 D C 1.850 178.168 176.300 0.030 0.000 1.000 290 D CA 1.532 55.440 54.000 -0.153 0.000 0.839 290 D CB -0.145 40.248 40.800 -0.679 0.000 0.955 290 D HN 0.331 nan 8.370 nan 0.000 0.446 291 E N -0.157 120.096 120.200 0.088 0.000 2.190 291 E HA -0.073 4.278 4.350 0.001 0.000 0.191 291 E C 1.970 178.727 176.600 0.263 0.000 0.978 291 E CA 0.717 57.330 56.400 0.355 0.000 0.839 291 E CB 0.175 30.107 29.700 0.387 0.000 0.787 291 E HN 0.217 nan 8.360 nan 0.000 0.473 292 S N 0.260 116.055 115.700 0.159 0.000 2.383 292 S HA -0.129 4.342 4.470 0.001 0.000 0.227 292 S C 1.595 176.250 174.600 0.092 0.000 1.026 292 S CA 1.340 59.605 58.200 0.109 0.000 0.981 292 S CB -0.567 62.674 63.200 0.069 0.000 0.818 292 S HN 0.293 nan 8.310 nan 0.000 0.472 293 N N 1.299 120.067 118.700 0.113 0.000 2.223 293 N HA 0.072 4.813 4.740 0.001 0.000 0.185 293 N C 1.701 177.295 175.510 0.140 0.000 1.016 293 N CA 1.327 54.424 53.050 0.079 0.000 0.863 293 N CB -0.324 38.239 38.487 0.127 0.000 0.983 293 N HN 0.395 nan 8.380 nan 0.000 0.429 294 L N 0.580 121.923 121.223 0.201 0.000 2.044 294 L HA -0.062 4.279 4.340 0.001 0.000 0.205 294 L C 2.302 179.169 176.870 -0.007 0.000 1.075 294 L CA 1.018 55.961 54.840 0.171 0.000 0.747 294 L CB -0.352 41.890 42.059 0.305 0.000 0.903 294 L HN 0.106 nan 8.230 nan 0.000 0.435 295 R N 0.244 120.728 120.500 -0.026 0.000 2.120 295 R HA -0.097 4.243 4.340 0.001 0.000 0.234 295 R C 2.422 178.670 176.300 -0.087 0.000 1.123 295 R CA 1.124 57.152 56.100 -0.120 0.000 0.975 295 R CB -0.454 29.820 30.300 -0.044 0.000 0.866 295 R HN 0.352 nan 8.270 nan 0.000 0.446 296 A N 0.932 123.732 122.820 -0.032 0.000 1.908 296 A HA -0.210 4.110 4.320 0.001 0.000 0.218 296 A C 1.926 179.460 177.584 -0.082 0.000 1.181 296 A CA 1.219 53.226 52.037 -0.050 0.000 0.627 296 A CB -0.554 18.437 19.000 -0.015 0.000 0.818 296 A HN 0.390 nan 8.150 nan 0.000 0.445 297 F N 0.431 120.234 119.950 -0.245 0.000 2.128 297 F HA -0.048 4.480 4.527 0.001 0.000 0.295 297 F C 1.901 177.602 175.800 -0.166 0.000 1.100 297 F CA 1.572 59.389 58.000 -0.306 0.000 1.260 297 F CB -0.250 38.248 39.000 -0.836 0.000 1.009 297 F HN 0.129 nan 8.300 nan 0.000 0.476 298 L N 0.765 121.948 121.223 -0.066 0.000 2.012 298 L HA -0.241 4.099 4.340 0.001 0.000 0.210 298 L C 2.603 179.310 176.870 -0.272 0.000 1.073 298 L CA 2.077 56.805 54.840 -0.187 0.000 0.748 298 L CB -1.206 40.687 42.059 -0.277 0.000 0.891 298 L HN 0.334 nan 8.230 nan 0.000 0.431 299 E N 0.275 120.328 120.200 -0.246 0.000 2.204 299 E HA -0.290 4.061 4.350 0.001 0.000 0.195 299 E C 1.898 178.313 176.600 -0.310 0.000 0.990 299 E CA 1.493 57.755 56.400 -0.229 0.000 0.821 299 E CB -0.149 29.446 29.700 -0.176 0.000 0.750 299 E HN 0.475 nan 8.360 nan 0.000 0.477 300 E N 0.106 120.034 120.200 -0.453 0.000 2.140 300 E HA -0.067 4.283 4.350 0.001 0.000 0.191 300 E C 0.948 177.016 176.600 -0.886 0.000 0.973 300 E CA 0.976 56.954 56.400 -0.703 0.000 0.829 300 E CB -0.021 29.116 29.700 -0.938 0.000 0.781 300 E HN 0.463 nan 8.360 nan 0.000 0.466 301 Y N -1.207 118.751 120.300 -0.570 0.000 2.483 301 Y HA 0.435 4.986 4.550 0.001 0.000 0.258 301 Y C 0.558 176.265 175.900 -0.322 0.000 1.083 301 Y CA 0.064 57.838 58.100 -0.544 0.000 1.283 301 Y CB 0.736 38.660 38.460 -0.892 0.000 1.178 301 Y HN -0.097 nan 8.280 nan 0.000 0.515 302 M N 1.604 121.110 119.600 -0.156 0.000 3.600 302 M HA 0.226 4.706 4.480 0.001 0.000 0.397 302 M C -2.206 174.031 176.300 -0.103 0.000 1.860 302 M CA -1.106 54.191 55.300 -0.005 0.000 0.514 302 M CB 1.485 34.078 32.600 -0.011 0.000 1.473 302 M HN -0.188 nan 8.290 nan 0.000 0.485 303 P HA -0.126 nan 4.420 nan 0.000 0.219 303 P C 1.169 178.435 177.300 -0.056 0.000 1.146 303 P CA 1.561 64.604 63.100 -0.095 0.000 0.808 303 P CB 0.136 31.781 31.700 -0.092 0.000 0.779 304 G N -0.573 108.269 108.800 0.070 0.000 2.985 304 G HA2 0.189 4.150 3.960 0.001 0.000 0.209 304 G HA3 0.189 4.150 3.960 0.001 0.000 0.209 304 G C 1.151 175.982 174.900 -0.114 0.000 1.165 304 G CA 0.463 45.643 45.100 0.134 0.000 0.776 304 G HN 0.413 nan 8.290 nan 0.000 0.541 305 A N 0.086 122.596 122.820 -0.516 0.000 2.637 305 A HA 0.359 4.679 4.320 0.001 0.000 0.293 305 A C 0.692 178.068 177.584 -0.347 0.000 1.216 305 A CA -0.478 51.159 52.037 -0.668 0.000 0.956 305 A CB -0.340 17.923 19.000 -1.229 0.000 1.174 305 A HN 0.314 nan 8.150 nan 0.000 0.525 306 N N 0.340 118.904 118.700 -0.227 0.000 2.538 306 N HA 0.260 5.000 4.740 0.001 0.000 0.291 306 N C 0.717 176.210 175.510 -0.030 0.000 1.323 306 N CA 0.032 52.963 53.050 -0.199 0.000 0.934 306 N CB 0.226 38.597 38.487 -0.193 0.000 1.255 306 N HN 0.423 nan 8.380 nan 0.000 0.509 307 G N 0.123 108.957 108.800 0.057 0.000 2.531 307 G HA2 0.027 3.988 3.960 0.001 0.000 0.253 307 G HA3 0.027 3.988 3.960 0.001 0.000 0.253 307 G C -0.310 174.705 174.900 0.192 0.000 1.439 307 G CA -0.375 44.785 45.100 0.099 0.000 1.056 307 G HN 0.434 nan 8.290 nan 0.000 0.555 308 E N -0.974 119.301 120.200 0.124 0.000 2.413 308 E HA 0.105 4.456 4.350 0.001 0.000 0.263 308 E C -0.335 176.308 176.600 0.072 0.000 1.015 308 E CA -0.579 55.880 56.400 0.100 0.000 0.916 308 E CB 0.575 30.303 29.700 0.047 0.000 0.947 308 E HN 0.247 nan 8.360 nan 0.000 0.440 309 L N 4.904 126.129 121.223 0.003 0.000 2.418 309 L HA 0.093 4.434 4.340 0.001 0.000 0.274 309 L C 0.363 177.112 176.870 -0.201 0.000 1.135 309 L CA 0.661 55.347 54.840 -0.256 0.000 0.870 309 L CB 0.563 42.482 42.059 -0.234 0.000 1.154 309 L HN 0.613 nan 8.230 nan 0.000 0.462 310 K N 4.256 124.515 120.400 -0.235 0.000 2.242 310 K HA 0.197 4.518 4.320 0.001 0.000 0.200 310 K C 0.288 176.763 176.600 -0.209 0.000 1.050 310 K CA 0.283 56.475 56.287 -0.159 0.000 0.981 310 K CB 0.369 32.810 32.500 -0.099 0.000 0.795 310 K HN 0.608 nan 8.250 nan 0.000 0.477 311 R N -0.300 120.040 120.500 -0.267 0.000 2.634 311 R HA 0.347 4.688 4.340 0.001 0.000 0.263 311 R C -1.756 174.345 176.300 -0.333 0.000 1.060 311 R CA -0.581 55.348 56.100 -0.286 0.000 0.898 311 R CB 1.757 31.793 30.300 -0.439 0.000 1.253 311 R HN 0.147 nan 8.270 nan 0.000 0.461 312 G N 0.725 109.294 108.800 -0.385 0.000 2.574 312 G HA2 0.803 4.763 3.960 0.001 0.000 0.299 312 G HA3 0.803 4.763 3.960 0.001 0.000 0.299 312 G C -1.709 173.141 174.900 -0.084 0.000 1.298 312 G CA -0.306 44.416 45.100 -0.630 0.000 0.952 312 G HN 0.706 nan 8.290 nan 0.000 0.477 313 A N -0.181 122.704 122.820 0.108 0.000 2.572 313 A HA 0.793 5.114 4.320 0.001 0.000 0.295 313 A C -1.433 176.315 177.584 0.273 0.000 1.072 313 A CA -0.533 51.631 52.037 0.211 0.000 0.691 313 A CB 2.010 21.123 19.000 0.187 0.000 1.291 313 A HN 1.292 nan 8.150 nan 0.000 0.404 314 V N 0.701 120.777 119.914 0.270 0.000 2.487 314 V HA 0.635 4.756 4.120 0.001 0.000 0.298 314 V C -0.117 176.096 176.094 0.198 0.000 1.028 314 V CA -0.411 62.010 62.300 0.203 0.000 0.860 314 V CB 0.982 32.910 31.823 0.174 0.000 0.991 314 V HN 1.386 nan 8.190 nan 0.000 0.427 315 C N 6.193 125.519 119.300 0.043 0.000 3.213 315 C HA 0.853 5.314 4.460 0.001 0.000 0.319 315 C C -0.865 174.114 174.990 -0.019 0.000 1.386 315 C CA -0.672 58.343 59.018 -0.004 0.000 1.494 315 C CB 1.979 29.547 27.740 -0.287 0.000 1.905 315 C HN 0.885 nan 8.230 nan 0.000 0.456 316 M N 2.655 122.275 119.600 0.034 0.000 2.535 316 M HA 0.529 5.009 4.480 0.001 0.000 0.314 316 M C -1.515 174.914 176.300 0.216 0.000 1.153 316 M CA -0.369 54.950 55.300 0.031 0.000 0.924 316 M CB 1.923 34.517 32.600 -0.010 0.000 1.710 316 M HN 0.607 nan 8.290 nan 0.000 0.451 317 Y N 0.122 120.452 120.300 0.051 0.000 2.496 317 Y HA 0.608 5.158 4.550 0.001 0.000 0.331 317 Y C 0.182 176.148 175.900 0.110 0.000 1.140 317 Y CA -1.639 56.510 58.100 0.081 0.000 1.166 317 Y CB 1.933 40.420 38.460 0.045 0.000 1.249 317 Y HN 0.484 nan 8.280 nan 0.000 0.479 318 T N 3.042 117.765 114.554 0.282 0.000 2.930 318 T HA 0.371 4.721 4.350 0.001 0.000 0.313 318 T C -0.553 174.253 174.700 0.177 0.000 1.019 318 T CA -0.950 61.267 62.100 0.194 0.000 1.004 318 T CB 0.344 69.293 68.868 0.135 0.000 0.987 318 T HN 0.313 nan 8.240 nan 0.000 0.456 319 K N 2.334 122.865 120.400 0.218 0.000 2.130 319 K HA 0.617 4.937 4.320 0.001 0.000 0.268 319 K C 0.720 177.384 176.600 0.106 0.000 0.983 319 K CA -0.825 55.554 56.287 0.154 0.000 0.893 319 K CB 1.181 33.770 32.500 0.148 0.000 1.066 319 K HN 0.617 nan 8.250 nan 0.000 0.450 320 T N -1.140 113.458 114.554 0.073 0.000 2.912 320 T HA 0.260 4.610 4.350 0.001 0.000 0.280 320 T C 1.447 176.172 174.700 0.042 0.000 0.989 320 T CA -0.878 61.254 62.100 0.052 0.000 0.995 320 T CB 0.595 69.495 68.868 0.054 0.000 1.077 320 T HN 0.428 nan 8.240 nan 0.000 0.531 321 L N 0.626 121.868 121.223 0.033 0.000 2.131 321 L HA -0.023 4.318 4.340 0.001 0.000 0.210 321 L C 1.959 178.829 176.870 -0.000 0.000 1.092 321 L CA 1.546 56.399 54.840 0.021 0.000 0.759 321 L CB -0.487 41.585 42.059 0.022 0.000 0.903 321 L HN 0.822 nan 8.230 nan 0.000 0.435 322 D N -1.712 118.687 120.400 -0.002 0.000 2.369 322 D HA -0.059 4.581 4.640 0.001 0.000 0.211 322 D C 0.522 176.682 176.300 -0.234 0.000 1.077 322 D CA -0.105 53.861 54.000 -0.056 0.000 0.842 322 D CB -0.015 40.818 40.800 0.054 0.000 0.947 322 D HN 0.245 nan 8.370 nan 0.000 0.509 323 E N -0.516 119.617 120.200 -0.111 0.000 3.170 323 E HA -0.202 4.148 4.350 0.001 0.000 0.284 323 E C -0.427 176.174 176.600 0.001 0.000 0.967 323 E CA 0.670 57.031 56.400 -0.064 0.000 0.919 323 E CB -1.240 28.394 29.700 -0.110 0.000 1.469 323 E HN 0.572 nan 8.360 nan 0.000 0.444 324 H N -0.746 118.452 119.070 0.213 0.000 2.502 324 H HA 0.322 4.879 4.556 0.000 0.000 0.338 324 H C 0.739 176.209 175.328 0.238 0.000 1.155 324 H CA -0.520 55.667 56.048 0.232 0.000 1.237 324 H CB 0.465 30.323 29.762 0.159 0.000 1.534 324 H HN -0.142 nan 8.280 nan 0.000 0.523 325 F N 0.480 120.577 119.950 0.245 0.000 2.435 325 F HA 0.196 4.723 4.527 0.001 0.000 0.316 325 F C 1.017 176.713 175.800 -0.173 0.000 1.220 325 F CA -0.499 57.303 58.000 -0.331 0.000 1.241 325 F CB -0.006 38.430 39.000 -0.940 0.000 1.234 325 F HN 0.236 nan 8.300 nan 0.000 0.569 326 I N 2.559 123.013 120.570 -0.192 0.000 2.411 326 I HA 0.369 4.539 4.170 0.001 0.000 0.284 326 I C -0.888 175.147 176.117 -0.137 0.000 1.012 326 I CA -0.086 61.162 61.300 -0.087 0.000 1.119 326 I CB 1.060 39.000 38.000 -0.101 0.000 1.261 326 I HN 0.296 nan 8.210 nan 0.000 0.448 327 I N 5.771 126.336 120.570 -0.008 0.000 2.531 327 I HA 0.472 4.642 4.170 0.001 0.000 0.283 327 I C -1.188 174.957 176.117 0.047 0.000 1.083 327 I CA -0.224 61.076 61.300 -0.000 0.000 1.071 327 I CB 1.622 39.608 38.000 -0.023 0.000 1.210 327 I HN 0.485 nan 8.210 nan 0.000 0.450 328 D N 4.595 125.008 120.400 0.021 0.000 2.764 328 D HA 0.415 5.056 4.640 0.001 0.000 0.293 328 D C -1.295 175.017 176.300 0.020 0.000 1.287 328 D CA -0.417 53.597 54.000 0.023 0.000 0.768 328 D CB 1.790 42.600 40.800 0.016 0.000 1.288 328 D HN 0.211 nan 8.370 nan 0.000 0.426 329 L N 1.553 122.792 121.223 0.028 0.000 2.418 329 L HA 0.241 4.581 4.340 0.001 0.000 0.265 329 L C 0.882 177.794 176.870 0.070 0.000 1.143 329 L CA -0.626 54.246 54.840 0.052 0.000 0.809 329 L CB 0.607 42.696 42.059 0.051 0.000 1.124 329 L HN 0.444 nan 8.230 nan 0.000 0.456 330 H N 5.022 124.098 119.070 0.009 0.000 2.964 330 H HA 0.015 4.572 4.556 0.001 0.000 0.328 330 H C -1.707 173.613 175.328 -0.013 0.000 1.030 330 H CA -1.420 54.636 56.048 0.013 0.000 1.445 330 H CB 1.351 31.154 29.762 0.069 0.000 1.449 330 H HN 0.351 nan 8.280 nan 0.000 0.581 331 P HA -0.129 nan 4.420 nan 0.000 0.221 331 P C 0.286 177.634 177.300 0.080 0.000 1.145 331 P CA 1.344 64.473 63.100 0.048 0.000 0.795 331 P CB 0.376 32.051 31.700 -0.040 0.000 0.775 332 E N -1.885 118.436 120.200 0.202 0.000 2.476 332 E HA 0.052 4.402 4.350 0.001 0.000 0.199 332 E C 0.105 176.303 176.600 -0.669 0.000 1.021 332 E CA 0.076 56.311 56.400 -0.276 0.000 0.907 332 E CB 0.150 29.582 29.700 -0.447 0.000 0.974 332 E HN 0.465 nan 8.360 nan 0.000 0.489 333 H N 0.050 119.117 119.070 -0.006 0.000 3.078 333 H HA 0.101 4.658 4.556 0.001 0.000 0.319 333 H C 0.460 175.785 175.328 -0.004 0.000 0.995 333 H CA -0.363 55.634 56.048 -0.086 0.000 1.417 333 H CB 1.656 31.261 29.762 -0.263 0.000 1.598 333 H HN 0.019 nan 8.280 nan 0.000 0.515 334 S N 1.728 117.479 115.700 0.084 0.000 2.555 334 S HA -0.147 4.323 4.470 0.001 0.000 0.230 334 S C 1.051 175.687 174.600 0.061 0.000 0.978 334 S CA 0.609 58.847 58.200 0.064 0.000 0.934 334 S CB -0.141 63.081 63.200 0.038 0.000 0.766 334 S HN 0.602 nan 8.310 nan 0.000 0.533 335 N N 0.917 119.657 118.700 0.067 0.000 2.268 335 N HA 0.156 4.896 4.740 0.001 0.000 0.204 335 N C -0.489 175.037 175.510 0.027 0.000 1.124 335 N CA -0.228 52.847 53.050 0.041 0.000 0.838 335 N CB 0.190 38.698 38.487 0.034 0.000 0.994 335 N HN 0.319 nan 8.380 nan 0.000 0.489 336 V N 0.713 120.656 119.914 0.049 0.000 2.531 336 V HA 0.429 4.550 4.120 0.001 0.000 0.301 336 V C -0.560 175.569 176.094 0.059 0.000 1.034 336 V CA -0.923 61.395 62.300 0.031 0.000 0.865 336 V CB 2.143 33.975 31.823 0.017 0.000 0.995 336 V HN -0.069 nan 8.190 nan 0.000 0.424 337 V N 5.580 125.509 119.914 0.025 0.000 2.513 337 V HA 0.575 4.695 4.120 0.001 0.000 0.299 337 V C -0.419 175.682 176.094 0.012 0.000 1.035 337 V CA -0.622 61.692 62.300 0.022 0.000 0.889 337 V CB 1.984 33.811 31.823 0.007 0.000 0.988 337 V HN 0.581 nan 8.190 nan 0.000 0.440 338 I N 3.392 123.968 120.570 0.011 0.000 2.433 338 I HA 0.745 4.916 4.170 0.001 0.000 0.292 338 I C 0.181 176.304 176.117 0.011 0.000 1.001 338 I CA -0.557 60.743 61.300 0.002 0.000 1.119 338 I CB 1.707 39.693 38.000 -0.023 0.000 1.289 338 I HN 0.748 nan 8.210 nan 0.000 0.438 339 A N 5.184 128.031 122.820 0.045 0.000 2.410 339 A HA 0.903 5.224 4.320 0.001 0.000 0.289 339 A C -0.465 177.205 177.584 0.143 0.000 1.200 339 A CA -0.311 51.796 52.037 0.115 0.000 0.751 339 A CB 1.167 20.277 19.000 0.184 0.000 1.161 339 A HN 0.918 nan 8.150 nan 0.000 0.459 340 A N 0.916 123.656 122.820 -0.133 0.000 2.588 340 A HA 0.843 5.164 4.320 0.001 0.000 0.290 340 A C 0.690 177.961 177.584 -0.521 0.000 1.136 340 A CA -0.044 51.897 52.037 -0.161 0.000 0.681 340 A CB 0.281 19.255 19.000 -0.044 0.000 1.282 340 A HN 2.580 nan 8.150 nan 0.000 0.421 341 G N -1.117 107.540 108.800 -0.239 0.000 2.323 341 G HA2 -0.217 3.744 3.960 0.001 0.000 0.292 341 G HA3 -0.217 3.744 3.960 0.001 0.000 0.292 341 G C 0.188 174.930 174.900 -0.264 0.000 1.040 341 G CA 0.750 45.743 45.100 -0.177 0.000 0.942 341 G HN 0.974 nan 8.290 nan 0.000 0.506 342 F N 0.854 120.753 119.950 -0.085 0.000 2.722 342 F HA 0.140 4.667 4.527 0.001 0.000 0.298 342 F C 2.036 177.810 175.800 -0.043 0.000 1.175 342 F CA 0.961 58.788 58.000 -0.289 0.000 1.462 342 F CB 0.091 38.760 39.000 -0.552 0.000 1.111 342 F HN 0.360 nan 8.300 nan 0.000 0.592 343 S N 0.212 115.989 115.700 0.129 0.000 3.521 343 S HA -0.191 4.280 4.470 0.001 0.000 0.362 343 S C 1.535 176.101 174.600 -0.057 0.000 1.044 343 S CA 0.624 58.893 58.200 0.114 0.000 1.091 343 S CB -1.895 61.441 63.200 0.227 0.000 0.908 343 S HN 1.053 nan 8.310 nan 0.000 0.473 344 G N 0.562 109.162 108.800 -0.333 0.000 2.162 344 G HA2 -0.321 3.639 3.960 0.001 0.000 0.260 344 G HA3 -0.321 3.639 3.960 0.001 0.000 0.260 344 G C -0.101 174.616 174.900 -0.305 0.000 0.976 344 G CA 1.016 45.529 45.100 -0.978 0.000 0.655 344 G HN 1.649 nan 8.290 nan 0.000 0.533 345 H N -3.980 115.071 119.070 -0.031 0.000 2.904 345 H HA 0.519 5.076 4.556 0.001 0.000 0.242 345 H C 1.525 177.143 175.328 0.484 0.000 1.193 345 H CA 0.521 56.658 56.048 0.149 0.000 0.946 345 H CB 0.161 30.009 29.762 0.143 0.000 2.135 345 H HN 0.326 nan 8.280 nan 0.000 0.652 346 G N -0.177 108.686 108.800 0.105 0.000 2.744 346 G HA2 -0.107 3.854 3.960 0.001 0.000 0.211 346 G HA3 -0.107 3.854 3.960 0.001 0.000 0.211 346 G C 0.954 175.812 174.900 -0.069 0.000 1.146 346 G CA -0.011 45.048 45.100 -0.068 0.000 0.787 346 G HN 0.370 nan 8.290 nan 0.000 0.534 347 F N 2.773 122.680 119.950 -0.072 0.000 2.126 347 F HA -0.105 4.423 4.527 0.001 0.000 0.299 347 F C 2.819 178.643 175.800 0.040 0.000 1.096 347 F CA 1.959 59.925 58.000 -0.057 0.000 1.255 347 F CB 0.158 39.114 39.000 -0.072 0.000 0.997 347 F HN 0.231 nan 8.300 nan 0.000 0.479 348 K N -0.969 119.438 120.400 0.012 0.000 2.211 348 K HA -0.198 4.123 4.320 0.001 0.000 0.204 348 K C 1.437 178.000 176.600 -0.060 0.000 1.047 348 K CA 1.874 58.130 56.287 -0.050 0.000 0.935 348 K CB -0.930 31.409 32.500 -0.268 0.000 0.728 348 K HN 0.305 nan 8.250 nan 0.000 0.452 349 F N 2.114 122.096 119.950 0.052 0.000 2.765 349 F HA 0.101 4.629 4.527 0.001 0.000 0.302 349 F C 2.326 177.990 175.800 -0.226 0.000 1.111 349 F CA 0.318 58.297 58.000 -0.035 0.000 1.359 349 F CB 0.187 39.217 39.000 0.050 0.000 1.097 349 F HN 0.114 nan 8.300 nan 0.000 0.577 350 S N -0.169 115.421 115.700 -0.182 0.000 2.400 350 S HA -0.252 4.218 4.470 0.001 0.000 0.232 350 S C 2.251 176.636 174.600 -0.357 0.000 1.025 350 S CA 1.461 59.451 58.200 -0.351 0.000 0.993 350 S CB -1.099 61.765 63.200 -0.560 0.000 0.808 350 S HN 0.443 nan 8.310 nan 0.000 0.478 351 S N 2.285 117.607 115.700 -0.630 0.000 2.356 351 S HA 0.039 4.510 4.470 0.001 0.000 0.223 351 S C 2.170 176.497 174.600 -0.455 0.000 1.032 351 S CA 0.981 58.704 58.200 -0.794 0.000 1.005 351 S CB -1.686 60.497 63.200 -1.694 0.000 0.867 351 S HN 0.665 nan 8.310 nan 0.000 0.449 352 G N 1.359 109.941 108.800 -0.363 0.000 2.418 352 G HA2 -0.114 3.846 3.960 0.001 0.000 0.217 352 G HA3 -0.114 3.846 3.960 0.001 0.000 0.217 352 G C 1.459 176.210 174.900 -0.248 0.000 1.158 352 G CA 1.002 45.971 45.100 -0.219 0.000 0.771 352 G HN 0.482 nan 8.290 nan 0.000 0.545 353 V N 1.556 121.343 119.914 -0.212 0.000 2.490 353 V HA -0.059 4.061 4.120 0.001 0.000 0.250 353 V C 3.107 179.071 176.094 -0.218 0.000 1.061 353 V CA 1.825 63.999 62.300 -0.211 0.000 1.064 353 V CB -0.922 30.768 31.823 -0.221 0.000 0.670 353 V HN 0.440 nan 8.190 nan 0.000 0.461 354 G N -0.428 108.222 108.800 -0.250 0.000 2.418 354 G HA2 -0.307 3.654 3.960 0.001 0.000 0.217 354 G HA3 -0.307 3.654 3.960 0.001 0.000 0.217 354 G C 1.519 176.304 174.900 -0.191 0.000 1.158 354 G CA 0.998 45.956 45.100 -0.237 0.000 0.771 354 G HN 0.594 nan 8.290 nan 0.000 0.545 355 E N -0.072 120.014 120.200 -0.190 0.000 2.051 355 E HA -0.102 4.248 4.350 0.001 0.000 0.192 355 E C 2.603 179.120 176.600 -0.138 0.000 0.991 355 E CA 1.124 57.443 56.400 -0.135 0.000 0.799 355 E CB -0.127 29.517 29.700 -0.094 0.000 0.748 355 E HN 0.224 nan 8.360 nan 0.000 0.449 356 V N 1.394 121.172 119.914 -0.228 0.000 2.295 356 V HA -0.275 3.845 4.120 0.001 0.000 0.246 356 V C 2.476 178.511 176.094 -0.097 0.000 1.049 356 V CA 1.641 63.826 62.300 -0.191 0.000 1.024 356 V CB -0.459 31.216 31.823 -0.245 0.000 0.648 356 V HN 0.359 nan 8.190 nan 0.000 0.447 357 L N 0.739 121.901 121.223 -0.102 0.000 2.083 357 L HA -0.176 4.164 4.340 0.001 0.000 0.209 357 L C 2.749 179.583 176.870 -0.059 0.000 1.083 357 L CA 1.865 56.664 54.840 -0.068 0.000 0.752 357 L CB -0.831 41.182 42.059 -0.076 0.000 0.899 357 L HN 0.577 nan 8.230 nan 0.000 0.433 358 S N -0.572 115.083 115.700 -0.074 0.000 2.368 358 S HA -0.244 4.226 4.470 0.001 0.000 0.225 358 S C 1.899 176.476 174.600 -0.039 0.000 1.030 358 S CA 1.007 59.169 58.200 -0.063 0.000 0.999 358 S CB -0.411 62.739 63.200 -0.082 0.000 0.844 358 S HN 0.471 nan 8.310 nan 0.000 0.459 359 Q N 0.869 120.652 119.800 -0.030 0.000 2.084 359 Q HA 0.055 4.396 4.340 0.001 0.000 0.202 359 Q C 2.379 178.378 176.000 -0.001 0.000 0.978 359 Q CA 1.570 57.370 55.803 -0.005 0.000 0.844 359 Q CB -0.468 28.283 28.738 0.022 0.000 0.898 359 Q HN 0.552 nan 8.270 nan 0.000 0.426 360 L N -0.020 121.199 121.223 -0.005 0.000 2.056 360 L HA -0.164 4.176 4.340 0.001 0.000 0.207 360 L C 2.488 179.360 176.870 0.002 0.000 1.078 360 L CA 0.957 55.799 54.840 0.003 0.000 0.749 360 L CB -0.541 41.519 42.059 0.003 0.000 0.901 360 L HN 0.214 nan 8.230 nan 0.000 0.433 361 A N -0.023 122.793 122.820 -0.007 0.000 1.898 361 A HA -0.102 4.218 4.320 0.001 0.000 0.216 361 A C 2.200 179.784 177.584 0.000 0.000 1.181 361 A CA 1.244 53.279 52.037 -0.004 0.000 0.620 361 A CB -0.517 18.475 19.000 -0.014 0.000 0.819 361 A HN 0.364 nan 8.150 nan 0.000 0.442 362 L N -0.781 120.439 121.223 -0.005 0.000 2.179 362 L HA -0.037 4.303 4.340 0.001 0.000 0.208 362 L C 2.494 179.366 176.870 0.004 0.000 1.096 362 L CA 1.689 56.528 54.840 -0.001 0.000 0.779 362 L CB -0.279 41.775 42.059 -0.008 0.000 0.922 362 L HN 0.639 nan 8.230 nan 0.000 0.443 363 T N -5.569 108.988 114.554 0.005 0.000 2.975 363 T HA 0.292 4.642 4.350 0.001 0.000 0.261 363 T C 1.371 176.077 174.700 0.011 0.000 0.984 363 T CA 0.512 62.617 62.100 0.008 0.000 0.911 363 T CB 1.075 69.947 68.868 0.007 0.000 1.127 363 T HN 0.337 nan 8.240 nan 0.000 0.514 364 G N 1.490 110.298 108.800 0.012 0.000 2.179 364 G HA2 -0.214 3.746 3.960 0.001 0.000 0.260 364 G HA3 -0.214 3.746 3.960 0.001 0.000 0.260 364 G C -0.086 174.823 174.900 0.015 0.000 0.977 364 G CA 0.535 45.644 45.100 0.015 0.000 0.641 364 G HN 0.795 nan 8.290 nan 0.000 0.533 365 K N -1.440 118.969 120.400 0.015 0.000 2.499 365 K HA 0.772 5.093 4.320 0.001 0.000 0.277 365 K C -0.912 175.705 176.600 0.028 0.000 1.025 365 K CA -0.346 55.952 56.287 0.019 0.000 0.900 365 K CB 1.930 34.438 32.500 0.014 0.000 1.494 365 K HN 0.203 nan 8.250 nan 0.000 0.442 366 T N -0.460 114.120 114.554 0.043 0.000 2.883 366 T HA 0.127 4.477 4.350 0.001 0.000 0.301 366 T C -0.029 174.721 174.700 0.085 0.000 1.158 366 T CA -0.595 61.552 62.100 0.079 0.000 1.007 366 T CB 1.479 70.406 68.868 0.099 0.000 1.186 366 T HN 0.744 nan 8.240 nan 0.000 0.499 367 E N 1.092 121.354 120.200 0.102 0.000 2.285 367 E HA -0.029 4.321 4.350 0.001 0.000 0.194 367 E C -0.228 176.355 176.600 -0.028 0.000 0.997 367 E CA 0.525 56.928 56.400 0.005 0.000 0.845 367 E CB -0.272 29.391 29.700 -0.061 0.000 0.782 367 E HN 0.650 nan 8.360 nan 0.000 0.491 368 H N 1.375 120.441 119.070 -0.006 0.000 2.707 368 H HA 0.136 4.692 4.556 0.001 0.000 0.359 368 H C -0.484 174.837 175.328 -0.012 0.000 1.113 368 H CA -0.084 55.962 56.048 -0.003 0.000 1.422 368 H CB 0.643 30.414 29.762 0.014 0.000 1.443 368 H HN 0.022 nan 8.280 nan 0.000 0.591 369 D N 2.711 123.158 120.400 0.078 0.000 2.336 369 D HA 0.037 4.678 4.640 0.001 0.000 0.249 369 D C 0.391 176.681 176.300 -0.016 0.000 1.213 369 D CA -0.336 53.663 54.000 -0.000 0.000 0.870 369 D CB 0.127 40.898 40.800 -0.049 0.000 1.076 369 D HN 0.636 nan 8.370 nan 0.000 0.483 370 I N 0.939 121.503 120.570 -0.011 0.000 3.856 370 I HA 0.153 4.324 4.170 0.001 0.000 0.330 370 I C 1.319 177.359 176.117 -0.127 0.000 1.546 370 I CA -0.491 60.809 61.300 -0.001 0.000 1.132 370 I CB 0.189 38.291 38.000 0.170 0.000 1.157 370 I HN 0.154 nan 8.210 nan 0.000 0.440 371 S N 2.432 118.021 115.700 -0.186 0.000 2.419 371 S HA -0.192 4.279 4.470 0.001 0.000 0.235 371 S C 1.909 176.328 174.600 -0.301 0.000 1.019 371 S CA 1.358 59.446 58.200 -0.186 0.000 0.982 371 S CB -0.824 62.283 63.200 -0.155 0.000 0.789 371 S HN 0.785 nan 8.310 nan 0.000 0.490 372 I N -2.982 117.245 120.570 -0.570 0.000 3.001 372 I HA 0.150 4.320 4.170 0.001 0.000 0.268 372 I C 0.836 176.549 176.117 -0.673 0.000 1.267 372 I CA 0.856 61.715 61.300 -0.734 0.000 1.472 372 I CB -0.556 36.792 38.000 -1.085 0.000 1.089 372 I HN 0.073 nan 8.210 nan 0.000 0.468 373 F N 1.178 121.013 119.950 -0.192 0.000 2.639 373 F HA 0.333 4.861 4.527 0.001 0.000 0.302 373 F C 1.456 177.209 175.800 -0.079 0.000 1.097 373 F CA -0.973 56.955 58.000 -0.120 0.000 1.294 373 F CB -0.721 38.224 39.000 -0.091 0.000 1.027 373 F HN -0.063 nan 8.300 nan 0.000 0.550 374 S N 1.164 116.878 115.700 0.024 0.000 2.552 374 S HA 0.010 4.480 4.470 0.001 0.000 0.289 374 S C 1.506 176.113 174.600 0.011 0.000 1.304 374 S CA -0.293 57.912 58.200 0.008 0.000 1.063 374 S CB 0.312 63.493 63.200 -0.033 0.000 0.848 374 S HN 0.440 nan 8.310 nan 0.000 0.499 375 I N 4.132 124.700 120.570 -0.003 0.000 3.111 375 I HA -0.033 4.137 4.170 0.001 0.000 0.272 375 I C 1.100 177.199 176.117 -0.030 0.000 1.268 375 I CA 0.901 62.187 61.300 -0.023 0.000 1.467 375 I CB -0.136 37.832 38.000 -0.052 0.000 1.087 375 I HN 0.725 nan 8.210 nan 0.000 0.467 376 N N 0.545 119.230 118.700 -0.026 0.000 2.280 376 N HA 0.034 4.774 4.740 0.001 0.000 0.192 376 N C 0.034 175.531 175.510 -0.021 0.000 1.109 376 N CA -0.337 52.697 53.050 -0.026 0.000 0.855 376 N CB 0.179 38.650 38.487 -0.026 0.000 0.974 376 N HN 0.301 nan 8.380 nan 0.000 0.482 377 R N 1.757 122.246 120.500 -0.018 0.000 2.537 377 R HA 0.117 4.457 4.340 0.001 0.000 0.280 377 R C -1.852 174.443 176.300 -0.007 0.000 1.058 377 R CA -0.981 55.108 56.100 -0.017 0.000 1.057 377 R CB 0.071 30.359 30.300 -0.019 0.000 0.973 377 R HN -0.038 nan 8.270 nan 0.000 0.438 378 P HA -0.203 nan 4.420 nan 0.000 0.217 378 P C 1.048 178.353 177.300 0.007 0.000 1.150 378 P CA 1.736 64.835 63.100 -0.002 0.000 0.832 378 P CB 0.005 31.702 31.700 -0.004 0.000 0.787 379 A N -0.601 122.228 122.820 0.015 0.000 2.125 379 A HA -0.124 4.196 4.320 0.001 0.000 0.219 379 A C 2.142 179.744 177.584 0.029 0.000 1.156 379 A CA 0.976 53.029 52.037 0.027 0.000 0.671 379 A CB -1.406 17.622 19.000 0.046 0.000 0.794 379 A HN 0.150 nan 8.150 nan 0.000 0.459 380 L N -1.669 119.570 121.223 0.025 0.000 2.179 380 L HA 0.102 4.442 4.340 0.001 0.000 0.208 380 L C 0.448 177.326 176.870 0.013 0.000 1.096 380 L CA 1.474 56.328 54.840 0.023 0.000 0.779 380 L CB -0.269 41.801 42.059 0.018 0.000 0.922 380 L HN 0.355 nan 8.230 nan 0.000 0.443 381 K N 0.705 121.109 120.400 0.007 0.000 3.181 381 K HA -0.157 4.164 4.320 0.001 0.000 0.269 381 K C -0.134 176.466 176.600 -0.002 0.000 1.097 381 K CA 0.964 57.253 56.287 0.004 0.000 0.783 381 K CB -1.767 30.737 32.500 0.007 0.000 1.267 381 K HN 0.646 nan 8.250 nan 0.000 0.484 382 E N 0.220 120.415 120.200 -0.008 0.000 2.318 382 E HA 0.705 5.055 4.350 0.001 0.000 0.265 382 E C 0.072 176.661 176.600 -0.019 0.000 1.069 382 E CA 0.059 56.448 56.400 -0.018 0.000 0.893 382 E CB 1.659 31.340 29.700 -0.031 0.000 1.076 382 E HN 0.285 nan 8.360 nan 0.000 0.414 383 S N 0.657 116.344 115.700 -0.023 0.000 2.643 383 S HA 0.523 4.994 4.470 0.001 0.000 0.266 383 S C -1.220 173.372 174.600 -0.015 0.000 1.130 383 S CA -0.974 57.216 58.200 -0.016 0.000 0.817 383 S CB 0.362 63.559 63.200 -0.005 0.000 1.107 383 S HN 0.264 nan 8.310 nan 0.000 0.471 384 L N 1.128 122.351 121.223 -0.000 0.000 2.331 384 L HA 0.713 5.054 4.340 0.001 0.000 0.268 384 L C 0.623 177.510 176.870 0.028 0.000 1.015 384 L CA -0.416 54.436 54.840 0.020 0.000 0.807 384 L CB 0.846 42.925 42.059 0.034 0.000 1.293 384 L HN 0.838 nan 8.230 nan 0.000 0.451 385 Q N 0.000 119.826 119.800 0.044 0.000 2.315 385 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 385 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 385 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481