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 3m12_1_A 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 GCGLRLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL K 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 0.000 174.592 174.600 -0.014 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 2 T N 1.863 116.415 114.554 -0.003 0.000 2.985 2 T HA 0.325 4.678 4.350 0.005 0.000 0.315 2 T C -1.133 173.484 174.700 -0.138 0.000 1.001 2 T CA -0.355 61.677 62.100 -0.113 0.000 1.016 2 T CB 0.888 69.663 68.868 -0.155 0.000 0.993 2 T HN 0.308 nan 8.240 nan 0.000 0.454 3 H N 2.924 121.865 119.070 -0.216 0.000 2.652 3 H HA 0.552 5.111 4.556 0.005 0.000 0.298 3 H C -0.766 174.439 175.328 -0.206 0.000 1.076 3 H CA -0.511 55.473 56.048 -0.106 0.000 1.360 3 H CB 0.109 29.844 29.762 -0.045 0.000 1.421 3 H HN 0.404 nan 8.280 nan 0.000 0.464 4 F N 2.651 122.428 119.950 -0.289 0.000 2.380 4 F HA 0.113 4.643 4.527 0.005 0.000 0.321 4 F C 1.499 177.157 175.800 -0.238 0.000 1.103 4 F CA -0.435 57.455 58.000 -0.185 0.000 1.067 4 F CB 0.940 39.865 39.000 -0.125 0.000 1.265 4 F HN 0.615 nan 8.300 nan 0.000 0.517 5 D N 0.199 120.661 120.400 0.103 0.000 2.103 5 D HA 0.001 4.644 4.640 0.005 0.000 0.199 5 D C -0.001 176.319 176.300 0.033 0.000 0.978 5 D CA 1.482 55.514 54.000 0.054 0.000 0.829 5 D CB 0.143 40.977 40.800 0.058 0.000 0.981 5 D HN 0.029 nan 8.370 nan 0.000 0.464 6 V N 1.031 120.972 119.914 0.045 0.000 2.760 6 V HA 0.364 4.487 4.120 0.005 0.000 0.309 6 V C -0.317 175.743 176.094 -0.057 0.000 1.077 6 V CA -0.736 61.561 62.300 -0.005 0.000 0.910 6 V CB 2.769 34.582 31.823 -0.017 0.000 1.008 6 V HN -0.100 nan 8.190 nan 0.000 0.424 7 I N 3.878 124.404 120.570 -0.074 0.000 2.404 7 I HA 0.504 4.676 4.170 0.005 0.000 0.293 7 I C -0.636 175.428 176.117 -0.089 0.000 0.992 7 I CA -0.817 60.399 61.300 -0.140 0.000 1.149 7 I CB 2.071 40.005 38.000 -0.110 0.000 1.315 7 I HN 0.291 nan 8.210 nan 0.000 0.446 8 V N 7.342 127.186 119.914 -0.118 0.000 2.370 8 V HA 0.301 4.424 4.120 0.005 0.000 0.283 8 V C -0.060 175.998 176.094 -0.060 0.000 1.023 8 V CA -0.672 61.586 62.300 -0.070 0.000 0.857 8 V CB 1.699 33.476 31.823 -0.078 0.000 0.985 8 V HN 0.362 nan 8.190 nan 0.000 0.443 9 V N 4.260 124.176 119.914 0.005 0.000 2.333 9 V HA 0.803 4.925 4.120 0.005 0.000 0.274 9 V C 0.654 176.774 176.094 0.043 0.000 1.028 9 V CA 0.317 62.635 62.300 0.030 0.000 0.851 9 V CB 0.834 32.748 31.823 0.152 0.000 1.000 9 V HN 1.244 nan 8.190 nan 0.000 0.456 10 G N 4.485 113.290 108.800 0.008 0.000 2.860 10 G HA2 0.176 4.138 3.960 0.005 0.000 0.547 10 G HA3 0.176 4.138 3.960 0.005 0.000 0.547 10 G C -0.070 174.852 174.900 0.036 0.000 1.103 10 G CA -0.272 44.855 45.100 0.045 0.000 1.126 10 G HN 1.477 nan 8.290 nan 0.000 0.490 11 A N 1.594 124.431 122.820 0.027 0.000 3.282 11 A HA 0.776 5.099 4.320 0.005 0.000 0.287 11 A C 1.401 179.004 177.584 0.032 0.000 1.366 11 A CA 1.112 53.153 52.037 0.007 0.000 1.069 11 A CB -0.185 18.800 19.000 -0.024 0.000 1.109 11 A HN 1.899 nan 8.150 nan 0.000 0.638 12 G N -0.327 108.511 108.800 0.064 0.000 3.022 12 G HA2 0.340 4.303 3.960 0.005 0.000 0.157 12 G HA3 0.340 4.303 3.960 0.005 0.000 0.157 12 G C 1.228 176.117 174.900 -0.018 0.000 1.468 12 G CA 0.648 45.775 45.100 0.046 0.000 1.058 12 G HN 0.314 nan 8.290 nan 0.000 0.581 13 S N 0.108 115.833 115.700 0.042 0.000 2.359 13 S HA -0.168 4.305 4.470 0.005 0.000 0.223 13 S C 2.449 176.953 174.600 -0.159 0.000 1.039 13 S CA 1.838 60.035 58.200 -0.006 0.000 1.042 13 S CB -0.280 62.947 63.200 0.044 0.000 0.915 13 S HN 0.334 nan 8.310 nan 0.000 0.439 14 M N 0.868 120.346 119.600 -0.203 0.000 2.248 14 M HA 0.143 4.626 4.480 0.005 0.000 0.265 14 M C 2.591 178.803 176.300 -0.147 0.000 1.079 14 M CA 1.385 56.538 55.300 -0.246 0.000 1.150 14 M CB -2.173 30.255 32.600 -0.287 0.000 1.366 14 M HN 0.426 nan 8.290 nan 0.000 0.433 15 G N 0.155 108.908 108.800 -0.079 0.000 2.418 15 G HA2 -0.231 3.732 3.960 0.005 0.000 0.217 15 G HA3 -0.231 3.732 3.960 0.005 0.000 0.217 15 G C 1.598 176.453 174.900 -0.076 0.000 1.158 15 G CA 0.932 45.997 45.100 -0.058 0.000 0.771 15 G HN 0.318 nan 8.290 nan 0.000 0.545 16 M N 1.255 120.818 119.600 -0.061 0.000 2.175 16 M HA 0.274 4.757 4.480 0.005 0.000 0.264 16 M C 2.666 178.878 176.300 -0.146 0.000 1.063 16 M CA 1.324 56.598 55.300 -0.043 0.000 1.119 16 M CB -0.331 32.285 32.600 0.026 0.000 1.377 16 M HN 0.233 nan 8.290 nan 0.000 0.415 17 A N -0.359 122.307 122.820 -0.257 0.000 1.902 17 A HA 0.000 4.323 4.320 0.005 0.000 0.217 17 A C 2.347 179.697 177.584 -0.389 0.000 1.181 17 A CA 1.979 53.640 52.037 -0.627 0.000 0.623 17 A CB -1.388 17.328 19.000 -0.474 0.000 0.818 17 A HN 0.575 nan 8.150 nan 0.000 0.443 18 A N -0.441 122.240 122.820 -0.231 0.000 1.902 18 A HA 0.094 4.417 4.320 0.005 0.000 0.217 18 A C 2.433 179.939 177.584 -0.130 0.000 1.181 18 A CA 2.012 53.954 52.037 -0.159 0.000 0.623 18 A CB -1.451 17.480 19.000 -0.116 0.000 0.818 18 A HN 0.757 nan 8.150 nan 0.000 0.443 19 G N -1.473 107.261 108.800 -0.110 0.000 2.446 19 G HA2 -0.313 3.650 3.960 0.005 0.000 0.217 19 G HA3 -0.313 3.650 3.960 0.005 0.000 0.217 19 G C 1.559 176.425 174.900 -0.055 0.000 1.168 19 G CA 1.327 46.383 45.100 -0.074 0.000 0.771 19 G HN 0.665 nan 8.290 nan 0.000 0.551 20 Y N 0.991 121.169 120.300 -0.203 0.000 2.128 20 Y HA -0.199 4.354 4.550 0.005 0.000 0.284 20 Y C 3.044 178.850 175.900 -0.157 0.000 1.154 20 Y CA 2.364 60.357 58.100 -0.180 0.000 1.149 20 Y CB -0.077 38.177 38.460 -0.343 0.000 0.976 20 Y HN 0.149 nan 8.280 nan 0.000 0.505 21 Q N 0.401 120.037 119.800 -0.273 0.000 2.084 21 Q HA -0.162 4.181 4.340 0.005 0.000 0.202 21 Q C 2.446 178.300 176.000 -0.244 0.000 0.978 21 Q CA 1.853 57.471 55.803 -0.307 0.000 0.844 21 Q CB -0.478 28.164 28.738 -0.160 0.000 0.898 21 Q HN 0.587 nan 8.270 nan 0.000 0.426 22 L N 0.011 121.134 121.223 -0.167 0.000 2.027 22 L HA -0.144 4.198 4.340 0.005 0.000 0.206 22 L C 2.494 179.295 176.870 -0.115 0.000 1.074 22 L CA 1.140 55.911 54.840 -0.115 0.000 0.745 22 L CB -0.638 41.374 42.059 -0.079 0.000 0.898 22 L HN 0.111 nan 8.230 nan 0.000 0.433 23 A N -0.100 122.643 122.820 -0.128 0.000 1.933 23 A HA -0.250 4.073 4.320 0.005 0.000 0.218 23 A C 2.346 179.852 177.584 -0.130 0.000 1.175 23 A CA 1.827 53.806 52.037 -0.096 0.000 0.628 23 A CB -0.437 18.525 19.000 -0.063 0.000 0.814 23 A HN 0.298 nan 8.150 nan 0.000 0.444 24 K N -0.469 119.786 120.400 -0.242 0.000 2.209 24 K HA -0.136 4.187 4.320 0.005 0.000 0.204 24 K C 1.701 178.214 176.600 -0.144 0.000 1.048 24 K CA 1.471 57.611 56.287 -0.244 0.000 0.940 24 K CB -0.105 32.133 32.500 -0.438 0.000 0.729 24 K HN 0.620 nan 8.250 nan 0.000 0.451 25 Q N -1.137 118.588 119.800 -0.125 0.000 2.320 25 Q HA 0.108 4.451 4.340 0.005 0.000 0.201 25 Q C 0.466 176.436 176.000 -0.050 0.000 0.910 25 Q CA 0.391 56.147 55.803 -0.078 0.000 0.946 25 Q CB 0.966 29.661 28.738 -0.073 0.000 1.062 25 Q HN 0.537 nan 8.270 nan 0.000 0.503 26 G N 0.780 109.552 108.800 -0.047 0.000 2.153 26 G HA2 -0.258 3.705 3.960 0.005 0.000 0.252 26 G HA3 -0.258 3.705 3.960 0.005 0.000 0.252 26 G C 0.179 175.073 174.900 -0.011 0.000 0.994 26 G CA 0.078 45.164 45.100 -0.023 0.000 0.698 26 G HN 0.246 nan 8.290 nan 0.000 0.521 27 V N 1.023 120.927 119.914 -0.017 0.000 2.508 27 V HA 0.232 4.355 4.120 0.005 0.000 0.281 27 V C 1.160 177.270 176.094 0.026 0.000 1.041 27 V CA -0.057 62.243 62.300 0.001 0.000 1.016 27 V CB 1.553 33.367 31.823 -0.014 0.000 0.984 27 V HN 0.375 nan 8.190 nan 0.000 0.478 28 K N 3.818 124.253 120.400 0.058 0.000 2.336 28 K HA 0.225 4.548 4.320 0.005 0.000 0.290 28 K C -0.322 176.405 176.600 0.211 0.000 1.067 28 K CA 0.056 56.417 56.287 0.124 0.000 0.962 28 K CB 0.125 32.680 32.500 0.093 0.000 1.008 28 K HN 0.819 nan 8.250 nan 0.000 0.467 29 T N 4.670 119.326 114.554 0.171 0.000 2.841 29 T HA 0.343 4.696 4.350 0.005 0.000 0.283 29 T C -1.205 173.394 174.700 -0.169 0.000 1.000 29 T CA -0.734 61.379 62.100 0.022 0.000 0.977 29 T CB 1.239 70.086 68.868 -0.035 0.000 0.979 29 T HN 0.450 nan 8.240 nan 0.000 0.446 30 L N 3.930 124.831 121.223 -0.538 0.000 2.333 30 L HA 0.702 5.045 4.340 0.005 0.000 0.280 30 L C -1.683 174.921 176.870 -0.443 0.000 1.004 30 L CA -0.628 53.737 54.840 -0.791 0.000 0.820 30 L CB 0.854 41.939 42.059 -1.624 0.000 1.247 30 L HN 0.533 nan 8.230 nan 0.000 0.416 31 L N 5.867 126.898 121.223 -0.321 0.000 2.296 31 L HA 0.678 5.021 4.340 0.005 0.000 0.286 31 L C -0.713 176.013 176.870 -0.240 0.000 1.023 31 L CA -0.477 54.230 54.840 -0.222 0.000 0.812 31 L CB 1.912 43.889 42.059 -0.137 0.000 1.223 31 L HN 0.335 nan 8.230 nan 0.000 0.421 32 V N 1.946 121.732 119.914 -0.213 0.000 2.448 32 V HA 0.513 4.636 4.120 0.005 0.000 0.295 32 V C -0.704 175.293 176.094 -0.161 0.000 1.025 32 V CA -0.604 61.565 62.300 -0.218 0.000 0.859 32 V CB 1.797 33.475 31.823 -0.242 0.000 0.988 32 V HN 0.716 nan 8.190 nan 0.000 0.431 33 D N 2.638 122.932 120.400 -0.178 0.000 2.819 33 D HA 0.529 5.172 4.640 0.005 0.000 0.232 33 D C 0.665 176.784 176.300 -0.301 0.000 1.160 33 D CA -0.244 53.651 54.000 -0.175 0.000 0.858 33 D CB 2.930 43.679 40.800 -0.085 0.000 1.610 33 D HN 0.519 nan 8.370 nan 0.000 0.481 34 A N 2.923 125.485 122.820 -0.431 0.000 2.070 34 A HA 0.022 4.345 4.320 0.005 0.000 0.220 34 A C 0.287 177.201 177.584 -1.116 0.000 1.159 34 A CA 1.216 52.784 52.037 -0.781 0.000 0.656 34 A CB -0.116 18.262 19.000 -1.037 0.000 0.800 34 A HN 0.467 nan 8.150 nan 0.000 0.453 35 F N -2.320 117.395 119.950 -0.392 0.000 3.305 35 F HA 0.517 5.047 4.527 0.005 0.000 0.292 35 F C -0.308 175.143 175.800 -0.582 0.000 1.516 35 F CA -0.990 56.718 58.000 -0.488 0.000 1.010 35 F CB 0.433 39.026 39.000 -0.678 0.000 1.738 35 F HN -0.125 nan 8.300 nan 0.000 0.402 36 D N 0.733 121.052 120.400 -0.135 0.000 2.378 36 D HA 0.384 5.027 4.640 0.005 0.000 0.265 36 D C -2.893 173.503 176.300 0.160 0.000 1.229 36 D CA -2.211 51.726 54.000 -0.105 0.000 0.914 36 D CB 0.815 41.529 40.800 -0.142 0.000 1.140 36 D HN -0.094 nan 8.370 nan 0.000 0.516 37 P HA 0.228 nan 4.420 nan 0.000 0.271 37 P C -2.525 174.797 177.300 0.037 0.000 1.216 37 P CA -1.049 62.162 63.100 0.184 0.000 0.776 37 P CB 0.307 32.054 31.700 0.079 0.000 0.881 38 P HA 0.184 nan 4.420 nan 0.000 0.278 38 P C -0.905 176.495 177.300 0.166 0.000 1.238 38 P CA 0.110 63.206 63.100 -0.007 0.000 0.794 38 P CB 0.647 32.310 31.700 -0.062 0.000 0.955 39 H N -1.821 117.459 119.070 0.350 0.000 2.960 39 H HA 0.628 5.187 4.556 0.005 0.000 0.303 39 H C 0.278 175.490 175.328 -0.193 0.000 1.412 39 H CA -0.663 55.409 56.048 0.041 0.000 1.227 39 H CB 0.124 29.875 29.762 -0.017 0.000 1.912 39 H HN 0.269 nan 8.280 nan 0.000 0.583 40 T N -2.963 111.464 114.554 -0.212 0.000 3.174 40 T HA 0.259 4.612 4.350 0.005 0.000 0.269 40 T C -0.075 174.214 174.700 -0.685 0.000 1.017 40 T CA -0.166 61.436 62.100 -0.831 0.000 0.899 40 T CB -0.985 67.540 68.868 -0.572 0.000 1.077 40 T HN 0.635 nan 8.240 nan 0.000 0.552 41 N N 0.228 118.840 118.700 -0.148 0.000 2.282 41 N HA 0.338 5.081 4.740 0.005 0.000 0.185 41 N C 1.268 176.955 175.510 0.296 0.000 1.099 41 N CA -0.017 52.999 53.050 -0.056 0.000 0.878 41 N CB 0.598 38.749 38.487 -0.561 0.000 0.993 41 N HN 0.499 nan 8.380 nan 0.000 0.481 42 G N -0.580 108.370 108.800 0.250 0.000 3.310 42 G HA2 0.216 4.178 3.960 0.005 0.000 0.176 42 G HA3 0.216 4.178 3.960 0.005 0.000 0.176 42 G C 0.168 175.165 174.900 0.161 0.000 1.307 42 G CA -0.277 45.012 45.100 0.314 0.000 0.935 42 G HN 0.053 nan 8.290 nan 0.000 0.628 43 S N -0.103 115.638 115.700 0.068 0.000 2.650 43 S HA 0.167 4.640 4.470 0.005 0.000 0.240 43 S C 0.903 175.538 174.600 0.058 0.000 1.007 43 S CA -0.230 58.032 58.200 0.103 0.000 0.984 43 S CB -0.121 63.198 63.200 0.199 0.000 0.910 43 S HN 0.715 nan 8.310 nan 0.000 0.509 44 H N 0.176 119.304 119.070 0.097 0.000 2.893 44 H HA 0.271 4.829 4.556 0.005 0.000 0.270 44 H C 0.495 175.750 175.328 -0.121 0.000 1.095 44 H CA -0.391 55.631 56.048 -0.043 0.000 1.186 44 H CB -0.023 29.750 29.762 0.019 0.000 1.562 44 H HN 0.477 nan 8.280 nan 0.000 0.536 45 H N -0.014 118.968 119.070 -0.145 0.000 2.523 45 H HA 0.418 4.977 4.556 0.005 0.000 0.317 45 H C 0.994 176.293 175.328 -0.049 0.000 1.511 45 H CA -0.032 55.967 56.048 -0.082 0.000 1.499 45 H CB 0.652 30.360 29.762 -0.090 0.000 1.742 45 H HN 0.212 nan 8.280 nan 0.000 0.750 46 G N -0.159 108.656 108.800 0.026 0.000 2.141 46 G HA2 -0.290 3.673 3.960 0.005 0.000 0.242 46 G HA3 -0.290 3.673 3.960 0.005 0.000 0.242 46 G C 0.191 175.085 174.900 -0.010 0.000 0.982 46 G CA 0.599 45.738 45.100 0.065 0.000 0.662 46 G HN 0.789 nan 8.290 nan 0.000 0.527 47 D N -1.635 118.734 120.400 -0.052 0.000 3.164 47 D HA -0.218 4.425 4.640 0.005 0.000 0.194 47 D C 0.958 177.088 176.300 -0.283 0.000 1.437 47 D CA 2.896 56.846 54.000 -0.083 0.000 2.125 47 D CB -1.766 39.059 40.800 0.042 0.000 1.321 47 D HN 1.666 nan 8.370 nan 0.000 0.465 48 T N -1.129 113.112 114.554 -0.522 0.000 2.893 48 T HA 0.793 5.146 4.350 0.005 0.000 0.291 48 T C -0.444 173.812 174.700 -0.740 0.000 1.028 48 T CA -0.954 60.636 62.100 -0.851 0.000 0.995 48 T CB 3.339 71.414 68.868 -1.323 0.000 1.051 48 T HN 0.053 nan 8.240 nan 0.000 0.470 49 R N 1.602 121.829 120.500 -0.456 0.000 2.673 49 R HA 0.456 4.799 4.340 0.005 0.000 0.281 49 R C -0.725 175.658 176.300 0.140 0.000 0.991 49 R CA -0.953 55.101 56.100 -0.077 0.000 0.896 49 R CB 1.847 31.990 30.300 -0.260 0.000 1.201 49 R HN 0.648 nan 8.270 nan 0.000 0.457 50 I N 3.637 124.311 120.570 0.175 0.000 2.496 50 I HA 0.256 4.428 4.170 0.005 0.000 0.285 50 I C 0.784 176.898 176.117 -0.005 0.000 1.080 50 I CA -0.254 61.058 61.300 0.019 0.000 1.404 50 I CB 0.597 38.502 38.000 -0.158 0.000 1.403 50 I HN 0.521 nan 8.210 nan 0.000 0.539 51 I N 8.041 128.609 120.570 -0.003 0.000 2.406 51 I HA 0.452 4.625 4.170 0.005 0.000 0.290 51 I C -0.279 175.789 176.117 -0.083 0.000 0.999 51 I CA -0.533 60.749 61.300 -0.030 0.000 1.124 51 I CB 0.744 38.740 38.000 -0.007 0.000 1.289 51 I HN 0.714 nan 8.210 nan 0.000 0.441 52 R N 4.042 124.498 120.500 -0.074 0.000 2.836 52 R HA 0.534 4.877 4.340 0.005 0.000 0.269 52 R C -0.888 175.419 176.300 0.010 0.000 1.010 52 R CA -0.760 55.243 56.100 -0.161 0.000 0.930 52 R CB 1.519 31.783 30.300 -0.059 0.000 1.218 52 R HN 0.710 nan 8.270 nan 0.000 0.473 53 H N -0.165 118.962 119.070 0.096 0.000 2.788 53 H HA 0.283 4.841 4.556 0.004 0.000 0.262 53 H C 0.330 175.749 175.328 0.151 0.000 0.968 53 H CA 0.159 56.269 56.048 0.104 0.000 1.218 53 H CB 0.949 30.745 29.762 0.055 0.000 1.443 53 H HN 0.682 nan 8.280 nan 0.000 0.478 54 A N 1.369 124.306 122.820 0.194 0.000 3.026 54 A HA 0.050 4.373 4.320 0.005 0.000 0.272 54 A C -1.046 176.598 177.584 0.099 0.000 1.782 54 A CA 0.096 52.206 52.037 0.122 0.000 1.451 54 A CB -1.499 17.520 19.000 0.032 0.000 1.081 54 A HN 0.426 nan 8.150 nan 0.000 0.611 55 Y N 1.069 121.397 120.300 0.047 0.000 2.595 55 Y HA 0.357 4.910 4.550 0.004 0.000 0.347 55 Y C 1.510 177.436 175.900 0.044 0.000 1.025 55 Y CA 0.190 58.324 58.100 0.057 0.000 1.295 55 Y CB 0.912 39.480 38.460 0.181 0.000 1.147 55 Y HN 0.547 nan 8.280 nan 0.000 0.515 56 G N 2.493 111.217 108.800 -0.127 0.000 2.848 56 G HA2 -0.135 3.827 3.960 0.005 0.000 0.208 56 G HA3 -0.135 3.827 3.960 0.005 0.000 0.208 56 G C 1.118 176.019 174.900 0.003 0.000 1.152 56 G CA 0.171 45.238 45.100 -0.055 0.000 0.789 56 G HN 0.578 nan 8.290 nan 0.000 0.531 57 E N -0.271 119.911 120.200 -0.030 0.000 2.347 57 E HA 0.310 4.663 4.350 0.005 0.000 0.196 57 E C 1.171 177.998 176.600 0.378 0.000 1.008 57 E CA 0.869 57.319 56.400 0.083 0.000 0.852 57 E CB 0.248 29.838 29.700 -0.183 0.000 0.783 57 E HN 0.386 nan 8.360 nan 0.000 0.505 58 G N -0.303 108.753 108.800 0.427 0.000 2.378 58 G HA2 0.148 4.111 3.960 0.005 0.000 0.302 58 G HA3 0.148 4.111 3.960 0.005 0.000 0.302 58 G C -0.189 174.890 174.900 0.298 0.000 1.669 58 G CA -0.474 44.820 45.100 0.324 0.000 0.920 58 G HN 0.053 nan 8.290 nan 0.000 0.697 59 R N 0.681 121.280 120.500 0.166 0.000 2.127 59 R HA -0.024 4.319 4.340 0.005 0.000 0.238 59 R C 1.492 177.846 176.300 0.089 0.000 1.134 59 R CA 2.315 58.533 56.100 0.197 0.000 0.975 59 R CB -0.407 30.024 30.300 0.218 0.000 0.865 59 R HN 0.488 nan 8.270 nan 0.000 0.447 60 E N -0.042 120.133 120.200 -0.042 0.000 2.265 60 E HA -0.126 4.227 4.350 0.005 0.000 0.196 60 E C 1.293 177.839 176.600 -0.091 0.000 0.996 60 E CA 1.084 57.396 56.400 -0.147 0.000 0.832 60 E CB -0.328 29.135 29.700 -0.394 0.000 0.756 60 E HN 0.483 nan 8.360 nan 0.000 0.491 61 Y N -0.506 119.795 120.300 0.002 0.000 2.314 61 Y HA -0.140 4.413 4.550 0.005 0.000 0.293 61 Y C 2.103 178.065 175.900 0.103 0.000 1.129 61 Y CA 0.549 58.662 58.100 0.022 0.000 1.201 61 Y CB -0.271 38.248 38.460 0.097 0.000 0.999 61 Y HN -0.078 nan 8.280 nan 0.000 0.541 62 V N 1.498 121.508 119.914 0.161 0.000 2.261 62 V HA -0.223 3.900 4.120 0.005 0.000 0.246 62 V C -0.283 175.828 176.094 0.028 0.000 1.047 62 V CA 2.138 64.436 62.300 -0.002 0.000 1.015 62 V CB -1.827 29.688 31.823 -0.514 0.000 0.642 62 V HN 0.269 nan 8.190 nan 0.000 0.446 63 P HA -0.133 nan 4.420 nan 0.000 0.218 63 P C 1.951 179.326 177.300 0.125 0.000 1.149 63 P CA 1.182 64.316 63.100 0.058 0.000 0.817 63 P CB 0.005 31.740 31.700 0.058 0.000 0.785 64 L N 0.267 121.606 121.223 0.194 0.000 2.046 64 L HA -0.052 4.290 4.340 0.005 0.000 0.208 64 L C 2.530 179.591 176.870 0.318 0.000 1.077 64 L CA 1.904 56.904 54.840 0.266 0.000 0.747 64 L CB -1.508 40.691 42.059 0.233 0.000 0.896 64 L HN -0.097 nan 8.230 nan 0.000 0.432 65 A N -0.742 122.292 122.820 0.356 0.000 1.902 65 A HA -0.150 4.173 4.320 0.005 0.000 0.217 65 A C 2.238 179.814 177.584 -0.014 0.000 1.181 65 A CA 1.885 53.998 52.037 0.126 0.000 0.623 65 A CB -0.803 18.266 19.000 0.114 0.000 0.818 65 A HN 0.473 nan 8.150 nan 0.000 0.443 66 L N -1.245 119.944 121.223 -0.057 0.000 2.093 66 L HA -0.135 4.208 4.340 0.005 0.000 0.208 66 L C 2.733 179.548 176.870 -0.092 0.000 1.085 66 L CA 1.506 56.239 54.840 -0.179 0.000 0.755 66 L CB -0.417 41.558 42.059 -0.141 0.000 0.904 66 L HN 0.361 nan 8.230 nan 0.000 0.435 67 R N 0.371 120.863 120.500 -0.013 0.000 2.081 67 R HA -0.103 4.239 4.340 0.005 0.000 0.235 67 R C 2.315 178.565 176.300 -0.084 0.000 1.131 67 R CA 1.938 58.038 56.100 0.000 0.000 0.960 67 R CB -0.700 29.670 30.300 0.116 0.000 0.856 67 R HN 0.145 nan 8.270 nan 0.000 0.436 68 S N 0.460 116.093 115.700 -0.110 0.000 2.370 68 S HA -0.198 4.275 4.470 0.005 0.000 0.226 68 S C 1.722 176.097 174.600 -0.376 0.000 1.033 68 S CA 1.423 59.434 58.200 -0.313 0.000 1.011 68 S CB -0.398 62.689 63.200 -0.188 0.000 0.852 68 S HN 0.388 nan 8.310 nan 0.000 0.457 69 Q N 1.619 121.341 119.800 -0.131 0.000 2.061 69 Q HA -0.187 4.156 4.340 0.005 0.000 0.204 69 Q C 1.982 177.910 176.000 -0.120 0.000 0.984 69 Q CA 2.031 57.770 55.803 -0.107 0.000 0.846 69 Q CB -0.441 28.216 28.738 -0.135 0.000 0.902 69 Q HN 0.469 nan 8.270 nan 0.000 0.421 70 E N -0.265 119.913 120.200 -0.036 0.000 2.110 70 E HA -0.135 4.217 4.350 0.005 0.000 0.193 70 E C 1.814 178.428 176.600 0.024 0.000 0.988 70 E CA 1.301 57.747 56.400 0.077 0.000 0.804 70 E CB -0.447 29.279 29.700 0.043 0.000 0.745 70 E HN 0.526 nan 8.360 nan 0.000 0.458 71 L N -0.900 120.244 121.223 -0.132 0.000 2.083 71 L HA -0.111 4.232 4.340 0.005 0.000 0.209 71 L C 2.271 179.027 176.870 -0.189 0.000 1.083 71 L CA 1.295 56.018 54.840 -0.195 0.000 0.752 71 L CB -0.462 41.387 42.059 -0.351 0.000 0.899 71 L HN 0.281 nan 8.230 nan 0.000 0.433 72 W N -1.541 119.679 121.300 -0.135 0.000 2.388 72 W HA -0.205 4.457 4.660 0.004 0.000 0.294 72 W C 2.434 178.852 176.519 -0.169 0.000 1.212 72 W CA 0.018 57.229 57.345 -0.224 0.000 1.271 72 W CB -0.361 28.867 29.460 -0.386 0.000 1.126 72 W HN 0.035 nan 8.180 nan 0.000 0.535 73 Y N 0.878 121.244 120.300 0.108 0.000 2.224 73 Y HA -0.209 4.344 4.550 0.005 0.000 0.289 73 Y C 2.241 178.187 175.900 0.076 0.000 1.146 73 Y CA 1.339 59.486 58.100 0.078 0.000 1.182 73 Y CB -1.009 37.472 38.460 0.035 0.000 0.983 73 Y HN 0.091 nan 8.280 nan 0.000 0.524 74 E N -0.562 119.762 120.200 0.207 0.000 2.051 74 E HA -0.218 4.135 4.350 0.005 0.000 0.192 74 E C 2.113 178.786 176.600 0.121 0.000 0.991 74 E CA 1.209 57.695 56.400 0.143 0.000 0.799 74 E CB -0.448 29.321 29.700 0.115 0.000 0.748 74 E HN 0.264 nan 8.360 nan 0.000 0.449 75 L N 1.738 123.011 121.223 0.083 0.000 2.042 75 L HA -0.217 4.126 4.340 0.005 0.000 0.210 75 L C 2.245 179.148 176.870 0.055 0.000 1.076 75 L CA 1.912 56.756 54.840 0.006 0.000 0.749 75 L CB -0.423 41.574 42.059 -0.104 0.000 0.893 75 L HN 0.009 nan 8.230 nan 0.000 0.432 76 E N -0.115 120.159 120.200 0.124 0.000 2.097 76 E HA -0.271 4.081 4.350 0.005 0.000 0.196 76 E C 2.127 178.797 176.600 0.116 0.000 1.000 76 E CA 1.813 58.295 56.400 0.138 0.000 0.804 76 E CB -0.097 29.741 29.700 0.231 0.000 0.740 76 E HN 0.491 nan 8.360 nan 0.000 0.454 77 K N -0.262 120.214 120.400 0.126 0.000 2.288 77 K HA -0.053 4.270 4.320 0.005 0.000 0.201 77 K C 1.742 178.397 176.600 0.092 0.000 1.048 77 K CA 1.184 57.533 56.287 0.105 0.000 0.956 77 K CB 0.090 32.652 32.500 0.104 0.000 0.746 77 K HN 0.214 nan 8.250 nan 0.000 0.461 78 E N -0.219 120.037 120.200 0.093 0.000 2.447 78 E HA -0.004 4.349 4.350 0.005 0.000 0.195 78 E C 0.372 177.030 176.600 0.098 0.000 1.028 78 E CA 0.314 56.775 56.400 0.103 0.000 0.876 78 E CB 0.728 30.506 29.700 0.131 0.000 0.885 78 E HN -0.008 nan 8.360 nan 0.000 0.500 79 T N -0.851 113.747 114.554 0.075 0.000 2.901 79 T HA 0.113 4.466 4.350 0.005 0.000 0.293 79 T C 0.471 175.192 174.700 0.035 0.000 1.084 79 T CA -0.802 61.340 62.100 0.069 0.000 1.008 79 T CB 1.174 70.061 68.868 0.033 0.000 1.170 79 T HN 0.181 nan 8.240 nan 0.000 0.509 80 H N 0.926 119.921 119.070 -0.125 0.000 2.551 80 H HA 0.177 4.736 4.556 0.005 0.000 0.266 80 H C 0.191 175.397 175.328 -0.202 0.000 0.964 80 H CA 0.038 55.985 56.048 -0.169 0.000 1.180 80 H CB -0.374 29.259 29.762 -0.216 0.000 1.408 80 H HN 0.463 nan 8.280 nan 0.000 0.563 81 H N 1.841 120.571 119.070 -0.567 0.000 2.732 81 H HA 0.140 4.699 4.556 0.005 0.000 0.351 81 H C 0.104 175.299 175.328 -0.223 0.000 1.090 81 H CA -0.174 55.629 56.048 -0.409 0.000 1.431 81 H CB 1.453 30.983 29.762 -0.387 0.000 1.447 81 H HN 0.099 nan 8.280 nan 0.000 0.582 82 K N 2.547 122.881 120.400 -0.109 0.000 2.379 82 K HA 0.036 4.358 4.320 0.005 0.000 0.284 82 K C 0.569 177.137 176.600 -0.052 0.000 1.044 82 K CA -0.047 56.151 56.287 -0.150 0.000 0.974 82 K CB 0.170 32.433 32.500 -0.395 0.000 0.962 82 K HN 0.405 nan 8.250 nan 0.000 0.474 83 I N 3.501 124.114 120.570 0.073 0.000 3.194 83 I HA 0.204 4.377 4.170 0.005 0.000 0.271 83 I C 0.164 176.420 176.117 0.230 0.000 1.150 83 I CA 0.427 61.794 61.300 0.112 0.000 1.440 83 I CB -0.465 37.580 38.000 0.075 0.000 1.276 83 I HN 0.558 nan 8.210 nan 0.000 0.457 84 F N 0.783 120.777 119.950 0.075 0.000 2.596 84 F HA 0.515 5.045 4.527 0.004 0.000 0.311 84 F C -0.949 174.914 175.800 0.104 0.000 1.116 84 F CA -0.279 57.713 58.000 -0.013 0.000 0.957 84 F CB 1.860 40.771 39.000 -0.149 0.000 1.250 84 F HN -0.308 nan 8.300 nan 0.000 0.444 85 T N 5.281 119.390 114.554 -0.741 0.000 2.812 85 T HA 0.241 4.594 4.350 0.005 0.000 0.282 85 T C -0.598 173.520 174.700 -0.971 0.000 0.990 85 T CA -0.792 60.976 62.100 -0.553 0.000 0.960 85 T CB 1.525 70.344 68.868 -0.082 0.000 0.948 85 T HN 0.558 nan 8.240 nan 0.000 0.438 86 K N 2.945 123.005 120.400 -0.568 0.000 2.278 86 K HA 0.100 4.423 4.320 0.005 0.000 0.237 86 K C 1.491 178.090 176.600 -0.001 0.000 1.229 86 K CA -0.164 55.975 56.287 -0.245 0.000 1.155 86 K CB -0.304 32.301 32.500 0.175 0.000 1.590 86 K HN 0.768 nan 8.250 nan 0.000 0.290 87 T N -0.910 113.638 114.554 -0.010 0.000 3.035 87 T HA 0.088 4.441 4.350 0.005 0.000 0.268 87 T C 0.957 175.777 174.700 0.199 0.000 1.109 87 T CA 0.234 62.413 62.100 0.131 0.000 1.119 87 T CB -0.258 68.699 68.868 0.147 0.000 0.900 87 T HN 0.561 nan 8.240 nan 0.000 0.503 88 G N 0.093 108.963 108.800 0.117 0.000 2.755 88 G HA2 0.017 3.980 3.960 0.005 0.000 0.686 88 G HA3 0.017 3.980 3.960 0.005 0.000 0.686 88 G C -0.847 174.045 174.900 -0.013 0.000 1.427 88 G CA -0.572 44.523 45.100 -0.010 0.000 0.873 88 G HN 0.851 nan 8.290 nan 0.000 0.580 89 V N 1.868 121.655 119.914 -0.213 0.000 2.483 89 V HA 0.632 4.755 4.120 0.005 0.000 0.297 89 V C 0.116 176.198 176.094 -0.020 0.000 1.027 89 V CA -0.708 61.533 62.300 -0.099 0.000 0.855 89 V CB 1.522 33.263 31.823 -0.137 0.000 0.995 89 V HN 1.080 nan 8.190 nan 0.000 0.424 90 L N 6.597 127.860 121.223 0.067 0.000 2.295 90 L HA 0.736 5.079 4.340 0.005 0.000 0.285 90 L C -0.536 176.346 176.870 0.020 0.000 1.035 90 L CA 0.152 55.039 54.840 0.078 0.000 0.806 90 L CB 1.653 43.573 42.059 -0.231 0.000 1.214 90 L HN 0.446 nan 8.230 nan 0.000 0.426 91 V N 6.548 126.496 119.914 0.056 0.000 2.448 91 V HA 0.577 4.700 4.120 0.005 0.000 0.295 91 V C -0.494 175.676 176.094 0.127 0.000 1.025 91 V CA -0.415 61.904 62.300 0.031 0.000 0.859 91 V CB 1.124 32.928 31.823 -0.033 0.000 0.988 91 V HN 0.691 nan 8.190 nan 0.000 0.431 92 F N 2.349 122.372 119.950 0.122 0.000 2.629 92 F HA 1.065 5.594 4.527 0.004 0.000 0.316 92 F C 0.003 175.859 175.800 0.092 0.000 1.081 92 F CA -1.226 56.843 58.000 0.115 0.000 0.954 92 F CB 1.834 40.924 39.000 0.150 0.000 1.337 92 F HN 0.765 nan 8.300 nan 0.000 0.474 93 G N 0.004 109.028 108.800 0.373 0.000 2.451 93 G HA2 0.540 4.502 3.960 0.005 0.000 0.292 93 G HA3 0.540 4.502 3.960 0.005 0.000 0.292 93 G C -3.620 170.908 174.900 -0.620 0.000 1.427 93 G CA -1.329 43.726 45.100 -0.074 0.000 0.792 93 G HN 0.506 nan 8.290 nan 0.000 0.498 94 P HA 0.169 nan 4.420 nan 0.000 0.271 94 P C -0.234 176.931 177.300 -0.226 0.000 1.220 94 P CA 0.045 62.737 63.100 -0.680 0.000 0.768 94 P CB 0.764 32.230 31.700 -0.390 0.000 0.848 95 K N 2.300 122.638 120.400 -0.103 0.000 2.473 95 K HA 0.062 4.385 4.320 0.005 0.000 0.277 95 K C 1.393 177.981 176.600 -0.020 0.000 1.052 95 K CA 1.315 57.586 56.287 -0.026 0.000 1.114 95 K CB -0.618 31.891 32.500 0.015 0.000 0.869 95 K HN 0.850 nan 8.250 nan 0.000 0.481 96 G N 3.303 112.096 108.800 -0.013 0.000 2.168 96 G HA2 -0.308 3.655 3.960 0.005 0.000 0.263 96 G HA3 -0.308 3.655 3.960 0.005 0.000 0.263 96 G C 0.475 175.372 174.900 -0.004 0.000 0.977 96 G CA 0.722 45.819 45.100 -0.004 0.000 0.659 96 G HN 0.789 nan 8.290 nan 0.000 0.533 97 E N -0.811 119.379 120.200 -0.017 0.000 2.539 97 E HA 0.265 4.618 4.350 0.005 0.000 0.215 97 E C 0.546 177.147 176.600 0.001 0.000 0.965 97 E CA 0.510 56.905 56.400 -0.008 0.000 1.019 97 E CB 0.814 30.505 29.700 -0.016 0.000 1.059 97 E HN 0.289 nan 8.360 nan 0.000 0.496 98 S N 0.026 115.725 115.700 -0.001 0.000 2.640 98 S HA 0.488 4.960 4.470 0.005 0.000 0.320 98 S C 0.616 175.240 174.600 0.040 0.000 1.097 98 S CA -0.268 57.951 58.200 0.031 0.000 1.092 98 S CB 1.335 64.559 63.200 0.039 0.000 0.988 98 S HN 0.190 nan 8.310 nan 0.000 0.470 99 A N 4.905 127.758 122.820 0.055 0.000 1.930 99 A HA 0.059 4.382 4.320 0.005 0.000 0.217 99 A C 1.625 179.242 177.584 0.056 0.000 1.175 99 A CA 1.170 53.233 52.037 0.044 0.000 0.627 99 A CB -0.819 18.208 19.000 0.044 0.000 0.815 99 A HN 0.924 nan 8.150 nan 0.000 0.443 100 F N 0.864 120.779 119.950 -0.058 0.000 2.095 100 F HA -0.168 4.362 4.527 0.006 0.000 0.298 100 F C 2.214 177.969 175.800 -0.076 0.000 1.104 100 F CA 2.018 59.965 58.000 -0.088 0.000 1.232 100 F CB -0.395 38.546 39.000 -0.100 0.000 0.987 100 F HN 0.031 nan 8.300 nan 0.000 0.475 101 V N 0.508 120.357 119.914 -0.108 0.000 2.307 101 V HA -0.273 3.850 4.120 0.005 0.000 0.245 101 V C 2.763 178.765 176.094 -0.154 0.000 1.045 101 V CA 1.760 63.955 62.300 -0.174 0.000 1.024 101 V CB -1.624 30.188 31.823 -0.019 0.000 0.651 101 V HN 0.480 nan 8.190 nan 0.000 0.449 102 A N -0.218 122.552 122.820 -0.083 0.000 1.902 102 A HA -0.261 4.062 4.320 0.005 0.000 0.217 102 A C 2.163 179.700 177.584 -0.077 0.000 1.181 102 A CA 2.014 54.017 52.037 -0.057 0.000 0.623 102 A CB -0.504 18.482 19.000 -0.025 0.000 0.818 102 A HN 0.625 nan 8.150 nan 0.000 0.443 103 E N -0.898 119.237 120.200 -0.107 0.000 2.106 103 E HA -0.110 4.242 4.350 0.005 0.000 0.192 103 E C 2.058 178.567 176.600 -0.151 0.000 0.984 103 E CA 1.522 57.859 56.400 -0.105 0.000 0.806 103 E CB -0.253 29.388 29.700 -0.098 0.000 0.750 103 E HN 0.618 nan 8.360 nan 0.000 0.458 104 T N 0.969 115.352 114.554 -0.284 0.000 2.708 104 T HA -0.150 4.203 4.350 0.005 0.000 0.266 104 T C 1.903 176.530 174.700 -0.122 0.000 1.037 104 T CA 1.159 63.089 62.100 -0.283 0.000 1.146 104 T CB -0.127 68.455 68.868 -0.476 0.000 0.865 104 T HN 0.125 nan 8.240 nan 0.000 0.435 105 M N 0.721 120.263 119.600 -0.097 0.000 2.117 105 M HA -0.086 4.397 4.480 0.005 0.000 0.262 105 M C 2.536 178.833 176.300 -0.005 0.000 1.065 105 M CA 1.344 56.626 55.300 -0.031 0.000 1.114 105 M CB -0.319 32.269 32.600 -0.020 0.000 1.361 105 M HN 0.065 nan 8.290 nan 0.000 0.408 106 E N 0.481 120.675 120.200 -0.011 0.000 2.085 106 E HA -0.162 4.191 4.350 0.005 0.000 0.194 106 E C 2.109 178.738 176.600 0.047 0.000 0.994 106 E CA 1.629 58.036 56.400 0.011 0.000 0.801 106 E CB -0.250 29.453 29.700 0.005 0.000 0.743 106 E HN 0.496 nan 8.360 nan 0.000 0.453 107 A N 1.212 124.073 122.820 0.069 0.000 1.902 107 A HA -0.110 4.213 4.320 0.005 0.000 0.217 107 A C 2.410 180.127 177.584 0.222 0.000 1.181 107 A CA 2.143 54.290 52.037 0.185 0.000 0.623 107 A CB -0.574 18.513 19.000 0.145 0.000 0.818 107 A HN 0.281 nan 8.150 nan 0.000 0.443 108 A N -0.405 122.485 122.820 0.117 0.000 1.902 108 A HA -0.157 4.166 4.320 0.005 0.000 0.217 108 A C 2.136 179.779 177.584 0.099 0.000 1.181 108 A CA 1.829 53.933 52.037 0.112 0.000 0.623 108 A CB -0.412 18.628 19.000 0.066 0.000 0.818 108 A HN 0.528 nan 8.150 nan 0.000 0.443 109 K N -0.756 119.682 120.400 0.063 0.000 2.026 109 K HA -0.182 4.141 4.320 0.005 0.000 0.208 109 K C 2.150 178.753 176.600 0.006 0.000 1.048 109 K CA 1.605 57.912 56.287 0.034 0.000 0.929 109 K CB -0.139 32.371 32.500 0.018 0.000 0.713 109 K HN 0.692 nan 8.250 nan 0.000 0.439 110 E N 0.012 120.200 120.200 -0.020 0.000 2.153 110 E HA -0.185 4.168 4.350 0.005 0.000 0.194 110 E C 0.655 177.055 176.600 -0.334 0.000 0.988 110 E CA 1.279 57.568 56.400 -0.185 0.000 0.811 110 E CB 0.138 29.692 29.700 -0.244 0.000 0.746 110 E HN 0.436 nan 8.360 nan 0.000 0.466 111 H N -1.158 117.940 119.070 0.046 0.000 2.592 111 H HA 0.330 4.889 4.556 0.004 0.000 0.279 111 H C -0.351 175.006 175.328 0.048 0.000 1.089 111 H CA 0.366 56.445 56.048 0.051 0.000 1.150 111 H CB 0.982 30.787 29.762 0.072 0.000 1.575 111 H HN -0.048 nan 8.280 nan 0.000 0.547 112 S N 1.065 116.828 115.700 0.105 0.000 3.559 112 S HA -0.177 4.295 4.470 0.005 0.000 0.369 112 S C 0.111 174.770 174.600 0.099 0.000 0.987 112 S CA 0.112 58.361 58.200 0.081 0.000 1.187 112 S CB -1.646 61.589 63.200 0.058 0.000 0.914 112 S HN 0.375 nan 8.310 nan 0.000 0.480 113 L N 0.884 122.178 121.223 0.119 0.000 2.395 113 L HA 0.311 4.654 4.340 0.005 0.000 0.269 113 L C 1.007 177.933 176.870 0.094 0.000 1.133 113 L CA -0.369 54.542 54.840 0.118 0.000 0.812 113 L CB 0.662 42.806 42.059 0.141 0.000 1.125 113 L HN 0.098 nan 8.230 nan 0.000 0.452 114 T N 3.000 117.610 114.554 0.092 0.000 2.737 114 T HA 0.403 4.756 4.350 0.005 0.000 0.296 114 T C -0.128 174.611 174.700 0.065 0.000 0.922 114 T CA -0.334 61.814 62.100 0.080 0.000 1.079 114 T CB 0.395 69.313 68.868 0.084 0.000 0.892 114 T HN 0.437 nan 8.240 nan 0.000 0.514 115 V N 0.636 120.594 119.914 0.074 0.000 3.049 115 V HA 0.699 4.822 4.120 0.005 0.000 0.309 115 V C -1.338 174.836 176.094 0.133 0.000 1.148 115 V CA -1.269 61.079 62.300 0.080 0.000 0.990 115 V CB 2.637 34.499 31.823 0.066 0.000 1.039 115 V HN 0.515 nan 8.190 nan 0.000 0.430 116 D N 2.691 123.220 120.400 0.215 0.000 2.192 116 D HA 0.675 5.318 4.640 0.005 0.000 0.246 116 D C -0.614 175.813 176.300 0.213 0.000 1.042 116 D CA 0.017 54.156 54.000 0.230 0.000 0.847 116 D CB 2.266 43.263 40.800 0.328 0.000 1.186 116 D HN 0.612 nan 8.370 nan 0.000 0.461 117 L N 2.758 124.069 121.223 0.147 0.000 2.307 117 L HA 0.591 4.934 4.340 0.005 0.000 0.284 117 L C -0.061 176.878 176.870 0.115 0.000 1.023 117 L CA -0.749 54.168 54.840 0.129 0.000 0.810 117 L CB 0.935 43.047 42.059 0.089 0.000 1.231 117 L HN 0.190 nan 8.230 nan 0.000 0.423 118 L N 1.105 122.408 121.223 0.132 0.000 2.479 118 L HA 0.843 5.186 4.340 0.005 0.000 0.255 118 L C -1.299 175.634 176.870 0.105 0.000 1.026 118 L CA -0.810 54.090 54.840 0.101 0.000 0.842 118 L CB 2.428 44.541 42.059 0.090 0.000 1.444 118 L HN 0.684 nan 8.230 nan 0.000 0.409 119 E N -0.150 120.094 120.200 0.073 0.000 2.390 119 E HA 0.626 4.979 4.350 0.005 0.000 0.277 119 E C 0.148 176.776 176.600 0.048 0.000 0.939 119 E CA -0.484 55.960 56.400 0.074 0.000 0.769 119 E CB 2.015 31.755 29.700 0.067 0.000 1.251 119 E HN 1.095 nan 8.360 nan 0.000 0.450 120 G N 3.071 111.903 108.800 0.054 0.000 2.660 120 G HA2 -0.483 3.480 3.960 0.005 0.000 0.321 120 G HA3 -0.483 3.480 3.960 0.005 0.000 0.321 120 G C 0.656 175.546 174.900 -0.017 0.000 1.246 120 G CA 1.020 46.131 45.100 0.018 0.000 1.000 120 G HN 0.756 nan 8.290 nan 0.000 0.550 121 D N 0.839 121.224 120.400 -0.025 0.000 2.263 121 D HA 0.029 4.672 4.640 0.005 0.000 0.208 121 D C 2.428 178.703 176.300 -0.043 0.000 0.971 121 D CA 1.723 55.698 54.000 -0.041 0.000 0.867 121 D CB -0.180 40.596 40.800 -0.041 0.000 0.929 121 D HN 0.666 nan 8.370 nan 0.000 0.492 122 E N -0.413 119.768 120.200 -0.031 0.000 2.110 122 E HA -0.163 4.190 4.350 0.005 0.000 0.193 122 E C 2.184 178.751 176.600 -0.055 0.000 0.988 122 E CA 0.709 57.079 56.400 -0.050 0.000 0.804 122 E CB -0.002 29.680 29.700 -0.031 0.000 0.745 122 E HN 0.433 nan 8.360 nan 0.000 0.458 123 I N 1.445 122.026 120.570 0.019 0.000 2.142 123 I HA -0.298 3.874 4.170 0.005 0.000 0.240 123 I C 1.859 178.040 176.117 0.106 0.000 1.078 123 I CA 1.384 62.764 61.300 0.134 0.000 1.343 123 I CB -0.380 37.681 38.000 0.103 0.000 1.046 123 I HN 0.105 nan 8.210 nan 0.000 0.405 124 N N 0.438 119.141 118.700 0.006 0.000 2.166 124 N HA -0.214 4.528 4.740 0.005 0.000 0.186 124 N C 1.861 177.351 175.510 -0.033 0.000 1.019 124 N CA 0.845 53.888 53.050 -0.011 0.000 0.856 124 N CB -0.074 38.380 38.487 -0.056 0.000 0.993 124 N HN 0.317 nan 8.380 nan 0.000 0.426 125 K N 1.634 121.989 120.400 -0.074 0.000 2.031 125 K HA -0.085 4.238 4.320 0.005 0.000 0.205 125 K C 2.239 178.727 176.600 -0.188 0.000 1.049 125 K CA 0.813 57.032 56.287 -0.112 0.000 0.939 125 K CB 0.082 32.516 32.500 -0.111 0.000 0.717 125 K HN 0.024 nan 8.250 nan 0.000 0.438 126 R N -0.639 119.676 120.500 -0.309 0.000 2.075 126 R HA -0.088 4.255 4.340 0.005 0.000 0.232 126 R C -0.016 175.881 176.300 -0.671 0.000 1.126 126 R CA 1.036 56.754 56.100 -0.637 0.000 0.963 126 R CB 0.138 29.769 30.300 -1.114 0.000 0.858 126 R HN 0.196 nan 8.270 nan 0.000 0.435 127 W N 1.949 123.176 121.300 -0.121 0.000 2.453 127 W HA 0.365 5.029 4.660 0.008 0.000 0.298 127 W C -2.543 173.948 176.519 -0.048 0.000 0.983 127 W CA -2.801 54.488 57.345 -0.092 0.000 1.600 127 W CB 0.873 30.236 29.460 -0.162 0.000 1.430 127 W HN -0.030 nan 8.180 nan 0.000 0.422 128 P HA 0.070 nan 4.420 nan 0.000 0.264 128 P C 1.032 178.304 177.300 -0.047 0.000 1.183 128 P CA 1.792 64.892 63.100 0.001 0.000 0.763 128 P CB 0.783 32.453 31.700 -0.049 0.000 0.807 129 G N 2.227 110.980 108.800 -0.079 0.000 2.238 129 G HA2 -0.191 3.772 3.960 0.005 0.000 0.217 129 G HA3 -0.191 3.772 3.960 0.005 0.000 0.217 129 G C 0.038 175.023 174.900 0.141 0.000 0.996 129 G CA -0.427 44.570 45.100 -0.171 0.000 0.632 129 G HN 0.479 nan 8.290 nan 0.000 0.503 130 I N 2.583 123.256 120.570 0.172 0.000 2.336 130 I HA 0.501 4.674 4.170 0.005 0.000 0.292 130 I C 0.318 176.429 176.117 -0.010 0.000 0.991 130 I CA -0.022 61.354 61.300 0.126 0.000 1.227 130 I CB 1.856 39.934 38.000 0.129 0.000 1.366 130 I HN 0.221 nan 8.210 nan 0.000 0.466 131 T N 3.951 118.456 114.554 -0.082 0.000 2.991 131 T HA 0.578 4.931 4.350 0.005 0.000 0.347 131 T C -0.449 174.099 174.700 -0.253 0.000 1.122 131 T CA -0.705 61.298 62.100 -0.162 0.000 1.062 131 T CB 0.593 69.358 68.868 -0.170 0.000 1.043 131 T HN 0.344 nan 8.240 nan 0.000 0.491 132 V N 0.630 120.352 119.914 -0.319 0.000 2.769 132 V HA 0.844 4.967 4.120 0.005 0.000 0.312 132 V C -2.792 173.046 176.094 -0.427 0.000 1.058 132 V CA -3.013 58.987 62.300 -0.501 0.000 0.952 132 V CB 1.040 32.427 31.823 -0.726 0.000 1.019 132 V HN 0.495 nan 8.190 nan 0.000 0.445 133 P HA 0.215 nan 4.420 nan 0.000 0.270 133 P C 0.602 177.840 177.300 -0.104 0.000 1.223 133 P CA -0.096 62.842 63.100 -0.269 0.000 0.785 133 P CB 0.475 32.053 31.700 -0.203 0.000 0.923 134 E N 0.859 121.039 120.200 -0.033 0.000 2.265 134 E HA -0.206 4.147 4.350 0.005 0.000 0.196 134 E C 1.056 177.701 176.600 0.076 0.000 0.996 134 E CA 1.333 57.739 56.400 0.009 0.000 0.832 134 E CB -0.453 29.246 29.700 -0.002 0.000 0.756 134 E HN 0.607 nan 8.360 nan 0.000 0.491 135 N N -0.634 118.149 118.700 0.138 0.000 2.449 135 N HA -0.090 4.653 4.740 0.005 0.000 0.191 135 N C -0.233 175.427 175.510 0.250 0.000 1.161 135 N CA 0.001 53.151 53.050 0.168 0.000 0.863 135 N CB 0.076 38.653 38.487 0.150 0.000 0.980 135 N HN -0.062 nan 8.380 nan 0.000 0.458 136 Y N 1.542 121.850 120.300 0.013 0.000 2.301 136 Y HA 0.286 4.839 4.550 0.004 0.000 0.325 136 Y C 0.333 176.251 175.900 0.031 0.000 1.203 136 Y CA -1.377 56.738 58.100 0.024 0.000 1.255 136 Y CB 0.642 39.077 38.460 -0.042 0.000 1.232 136 Y HN 0.237 nan 8.280 nan 0.000 0.501 137 N N 0.945 119.735 118.700 0.149 0.000 2.453 137 N HA 0.847 5.590 4.740 0.005 0.000 0.290 137 N C -1.722 173.902 175.510 0.190 0.000 1.250 137 N CA -0.960 52.172 53.050 0.136 0.000 0.815 137 N CB 1.868 40.406 38.487 0.084 0.000 1.381 137 N HN 0.598 nan 8.380 nan 0.000 0.510 138 A N -0.417 122.516 122.820 0.188 0.000 2.572 138 A HA 0.722 5.045 4.320 0.005 0.000 0.295 138 A C -1.549 176.151 177.584 0.195 0.000 1.072 138 A CA -0.788 51.394 52.037 0.241 0.000 0.691 138 A CB 1.097 20.289 19.000 0.320 0.000 1.291 138 A HN 0.804 nan 8.150 nan 0.000 0.404 139 I N 1.000 121.678 120.570 0.180 0.000 2.466 139 I HA 0.705 4.878 4.170 0.005 0.000 0.289 139 I C -1.896 174.357 176.117 0.227 0.000 1.026 139 I CA -0.848 60.549 61.300 0.162 0.000 1.078 139 I CB 1.183 39.218 38.000 0.059 0.000 1.249 139 I HN 0.641 nan 8.210 nan 0.000 0.429 140 F N 7.390 127.412 119.950 0.119 0.000 2.444 140 F HA 0.495 5.023 4.527 0.003 0.000 0.342 140 F C -0.610 175.252 175.800 0.103 0.000 1.121 140 F CA -0.430 57.647 58.000 0.127 0.000 0.997 140 F CB 1.416 40.595 39.000 0.300 0.000 1.130 140 F HN 0.429 nan 8.300 nan 0.000 0.454 141 E N 8.415 128.228 120.200 -0.645 0.000 2.035 141 E HA 0.199 4.552 4.350 0.005 0.000 0.271 141 E C -1.927 174.128 176.600 -0.907 0.000 0.953 141 E CA -1.820 54.249 56.400 -0.551 0.000 0.777 141 E CB 1.146 30.651 29.700 -0.325 0.000 1.104 141 E HN 0.436 nan 8.360 nan 0.000 0.408 142 P HA -0.119 nan 4.420 nan 0.000 0.221 142 P C 0.194 177.452 177.300 -0.070 0.000 1.150 142 P CA 1.118 64.009 63.100 -0.349 0.000 0.800 142 P CB 0.304 32.047 31.700 0.071 0.000 0.787 143 N N -0.694 117.997 118.700 -0.014 0.000 2.280 143 N HA 0.011 4.754 4.740 0.005 0.000 0.192 143 N C 0.800 176.442 175.510 0.221 0.000 1.109 143 N CA -0.135 53.014 53.050 0.165 0.000 0.855 143 N CB 0.125 38.742 38.487 0.217 0.000 0.974 143 N HN 0.205 nan 8.380 nan 0.000 0.482 144 S N -1.135 114.556 115.700 -0.016 0.000 2.690 144 S HA 0.913 5.386 4.470 0.005 0.000 0.285 144 S C 0.626 175.317 174.600 0.150 0.000 1.135 144 S CA -0.166 57.992 58.200 -0.069 0.000 1.020 144 S CB 1.777 64.667 63.200 -0.518 0.000 1.159 144 S HN 0.195 nan 8.310 nan 0.000 0.534 145 G N -1.093 107.810 108.800 0.173 0.000 2.566 145 G HA2 0.403 4.366 3.960 0.005 0.000 0.138 145 G HA3 0.403 4.366 3.960 0.005 0.000 0.138 145 G C -1.839 173.096 174.900 0.058 0.000 1.133 145 G CA -0.041 45.099 45.100 0.066 0.000 1.037 145 G HN 1.184 nan 8.290 nan 0.000 0.491 146 V N 1.232 121.058 119.914 -0.147 0.000 2.487 146 V HA 0.623 4.745 4.120 0.005 0.000 0.298 146 V C -0.177 175.686 176.094 -0.384 0.000 1.028 146 V CA -0.466 61.731 62.300 -0.171 0.000 0.860 146 V CB 1.261 33.032 31.823 -0.087 0.000 0.991 146 V HN 0.596 nan 8.190 nan 0.000 0.427 147 L N 4.320 125.327 121.223 -0.360 0.000 2.325 147 L HA 0.554 4.896 4.340 0.005 0.000 0.279 147 L C -0.773 175.648 176.870 -0.748 0.000 1.054 147 L CA -0.340 54.219 54.840 -0.469 0.000 0.804 147 L CB 1.250 43.022 42.059 -0.478 0.000 1.200 147 L HN 0.487 nan 8.230 nan 0.000 0.436 148 F N 0.971 120.711 119.950 -0.350 0.000 2.406 148 F HA 0.114 4.644 4.527 0.004 0.000 0.358 148 F C 1.565 177.135 175.800 -0.384 0.000 1.161 148 F CA -0.353 57.429 58.000 -0.364 0.000 1.185 148 F CB 0.659 39.471 39.000 -0.313 0.000 1.421 148 F HN 0.590 nan 8.300 nan 0.000 0.576 149 S N 0.648 116.077 115.700 -0.453 0.000 2.368 149 S HA -0.200 4.273 4.470 0.005 0.000 0.225 149 S C 1.640 176.059 174.600 -0.302 0.000 1.030 149 S CA 1.270 59.038 58.200 -0.720 0.000 0.999 149 S CB -0.307 62.016 63.200 -1.461 0.000 0.844 149 S HN 0.662 nan 8.310 nan 0.000 0.459 150 E N 1.744 121.821 120.200 -0.205 0.000 2.077 150 E HA -0.096 4.257 4.350 0.005 0.000 0.193 150 E C 1.935 178.440 176.600 -0.158 0.000 0.989 150 E CA 1.093 57.423 56.400 -0.116 0.000 0.800 150 E CB -0.271 29.397 29.700 -0.053 0.000 0.746 150 E HN 0.460 nan 8.360 nan 0.000 0.452 151 N N 0.589 119.189 118.700 -0.167 0.000 2.166 151 N HA -0.140 4.603 4.740 0.005 0.000 0.186 151 N C 1.787 177.160 175.510 -0.229 0.000 1.019 151 N CA 0.936 53.836 53.050 -0.251 0.000 0.856 151 N CB -0.652 37.738 38.487 -0.163 0.000 0.993 151 N HN 0.199 nan 8.380 nan 0.000 0.426 152 C N 0.714 119.928 119.300 -0.143 0.000 2.413 152 C HA -0.035 4.428 4.460 0.005 0.000 0.276 152 C C 2.717 177.643 174.990 -0.105 0.000 1.236 152 C CA 0.240 59.180 59.018 -0.129 0.000 1.735 152 C CB -1.093 26.648 27.740 0.002 0.000 2.031 152 C HN 0.410 nan 8.230 nan 0.000 0.474 153 I N 0.115 120.682 120.570 -0.006 0.000 2.252 153 I HA -0.192 3.980 4.170 0.005 0.000 0.245 153 I C 2.845 178.940 176.117 -0.036 0.000 1.102 153 I CA 1.392 62.698 61.300 0.010 0.000 1.385 153 I CB -0.568 37.357 38.000 -0.125 0.000 1.064 153 I HN 0.308 nan 8.210 nan 0.000 0.414 154 R N 1.023 121.440 120.500 -0.139 0.000 2.083 154 R HA -0.220 4.123 4.340 0.005 0.000 0.237 154 R C 2.364 178.597 176.300 -0.111 0.000 1.137 154 R CA 1.833 57.824 56.100 -0.181 0.000 0.951 154 R CB -0.273 29.782 30.300 -0.409 0.000 0.851 154 R HN 0.386 nan 8.270 nan 0.000 0.434 155 A N -0.150 122.583 122.820 -0.145 0.000 1.873 155 A HA -0.170 4.153 4.320 0.005 0.000 0.215 155 A C 1.927 179.538 177.584 0.045 0.000 1.186 155 A CA 1.135 53.169 52.037 -0.005 0.000 0.616 155 A CB -0.800 18.149 19.000 -0.084 0.000 0.823 155 A HN 0.423 nan 8.150 nan 0.000 0.442 156 Y N -0.086 120.187 120.300 -0.044 0.000 2.207 156 Y HA -0.170 4.383 4.550 0.005 0.000 0.287 156 Y C 2.556 178.487 175.900 0.051 0.000 1.156 156 Y CA 1.353 59.416 58.100 -0.062 0.000 1.182 156 Y CB -0.566 37.843 38.460 -0.085 0.000 0.979 156 Y HN 0.355 nan 8.280 nan 0.000 0.521 157 R N 0.499 121.113 120.500 0.189 0.000 2.066 157 R HA -0.163 4.179 4.340 0.005 0.000 0.232 157 R C 2.018 178.397 176.300 0.132 0.000 1.131 157 R CA 1.760 57.935 56.100 0.125 0.000 0.955 157 R CB -0.167 30.173 30.300 0.067 0.000 0.851 157 R HN 0.368 nan 8.270 nan 0.000 0.432 158 E N 0.400 120.684 120.200 0.140 0.000 2.085 158 E HA -0.219 4.134 4.350 0.005 0.000 0.194 158 E C 2.084 178.783 176.600 0.165 0.000 0.994 158 E CA 1.593 58.084 56.400 0.153 0.000 0.801 158 E CB -0.097 29.721 29.700 0.198 0.000 0.743 158 E HN 0.346 nan 8.360 nan 0.000 0.453 159 L N 0.313 121.664 121.223 0.214 0.000 2.027 159 L HA -0.139 4.204 4.340 0.005 0.000 0.206 159 L C 2.577 179.586 176.870 0.233 0.000 1.074 159 L CA 0.965 55.960 54.840 0.260 0.000 0.745 159 L CB -0.449 41.849 42.059 0.398 0.000 0.898 159 L HN 0.139 nan 8.230 nan 0.000 0.433 160 A N -0.112 122.856 122.820 0.247 0.000 1.877 160 A HA -0.226 4.097 4.320 0.005 0.000 0.216 160 A C 2.198 179.833 177.584 0.085 0.000 1.186 160 A CA 1.715 53.839 52.037 0.144 0.000 0.620 160 A CB -0.469 18.607 19.000 0.126 0.000 0.822 160 A HN 0.440 nan 8.150 nan 0.000 0.443 161 E N -0.414 119.839 120.200 0.087 0.000 2.110 161 E HA -0.110 4.243 4.350 0.005 0.000 0.193 161 E C 2.298 178.936 176.600 0.063 0.000 0.988 161 E CA 0.848 57.286 56.400 0.064 0.000 0.804 161 E CB -0.274 29.463 29.700 0.061 0.000 0.745 161 E HN 0.620 nan 8.360 nan 0.000 0.458 162 A N 1.429 124.296 122.820 0.078 0.000 1.972 162 A HA -0.150 4.173 4.320 0.005 0.000 0.219 162 A C 1.963 179.579 177.584 0.053 0.000 1.169 162 A CA 1.034 53.111 52.037 0.068 0.000 0.635 162 A CB -0.204 18.845 19.000 0.082 0.000 0.810 162 A HN 0.029 nan 8.150 nan 0.000 0.446 163 R N -1.438 119.093 120.500 0.051 0.000 2.313 163 R HA 0.119 4.462 4.340 0.005 0.000 0.199 163 R C 1.195 177.509 176.300 0.024 0.000 0.958 163 R CA 0.836 56.952 56.100 0.027 0.000 1.047 163 R CB -0.091 30.211 30.300 0.004 0.000 0.955 163 R HN 0.801 nan 8.270 nan 0.000 0.481 164 G N -0.146 108.675 108.800 0.036 0.000 2.192 164 G HA2 -0.223 3.740 3.960 0.005 0.000 0.193 164 G HA3 -0.223 3.740 3.960 0.005 0.000 0.193 164 G C 0.234 175.166 174.900 0.054 0.000 0.999 164 G CA -0.100 45.025 45.100 0.042 0.000 0.659 164 G HN 0.487 nan 8.290 nan 0.000 0.503 165 A N 0.639 123.482 122.820 0.039 0.000 2.498 165 A HA 0.546 4.869 4.320 0.005 0.000 0.239 165 A C 0.538 178.135 177.584 0.023 0.000 1.068 165 A CA 0.468 52.520 52.037 0.025 0.000 0.766 165 A CB 0.388 19.389 19.000 0.002 0.000 1.003 165 A HN 0.187 nan 8.150 nan 0.000 0.497 166 K N 1.508 121.908 120.400 0.001 0.000 2.159 166 K HA 0.520 4.843 4.320 0.005 0.000 0.266 166 K C -1.115 175.417 176.600 -0.113 0.000 0.975 166 K CA -0.460 55.813 56.287 -0.023 0.000 0.865 166 K CB 1.789 34.309 32.500 0.034 0.000 1.087 166 K HN 0.348 nan 8.250 nan 0.000 0.446 167 V N 4.103 123.966 119.914 -0.085 0.000 2.407 167 V HA 0.228 4.351 4.120 0.005 0.000 0.291 167 V C -0.748 175.275 176.094 -0.119 0.000 1.018 167 V CA -0.993 61.242 62.300 -0.109 0.000 0.842 167 V CB 1.511 33.298 31.823 -0.061 0.000 0.996 167 V HN 0.497 nan 8.190 nan 0.000 0.426 168 L N 6.755 127.869 121.223 -0.181 0.000 2.264 168 L HA 0.638 4.981 4.340 0.005 0.000 0.287 168 L C 0.643 177.415 176.870 -0.164 0.000 1.039 168 L CA 0.421 55.155 54.840 -0.176 0.000 0.829 168 L CB 1.245 43.135 42.059 -0.282 0.000 1.211 168 L HN 0.858 nan 8.230 nan 0.000 0.427 169 T N 0.243 114.719 114.554 -0.130 0.000 2.902 169 T HA 0.344 4.697 4.350 0.005 0.000 0.280 169 T C 0.368 174.964 174.700 -0.173 0.000 0.992 169 T CA -0.274 61.694 62.100 -0.220 0.000 1.015 169 T CB 0.538 69.249 68.868 -0.262 0.000 1.044 169 T HN 0.653 nan 8.240 nan 0.000 0.520 170 H N -1.375 117.608 119.070 -0.145 0.000 2.741 170 H HA -0.124 4.435 4.556 0.005 0.000 0.305 170 H C -0.488 174.702 175.328 -0.230 0.000 1.169 170 H CA 1.148 57.072 56.048 -0.206 0.000 1.144 170 H CB -2.433 27.267 29.762 -0.105 0.000 1.397 170 H HN 0.749 nan 8.280 nan 0.000 0.409 171 T N 0.899 115.330 114.554 -0.204 0.000 2.930 171 T HA 0.296 4.649 4.350 0.005 0.000 0.313 171 T C 0.494 175.049 174.700 -0.243 0.000 1.019 171 T CA -0.706 61.289 62.100 -0.175 0.000 1.004 171 T CB 1.792 70.585 68.868 -0.124 0.000 0.987 171 T HN 0.252 nan 8.240 nan 0.000 0.456 172 R N 2.916 123.265 120.500 -0.252 0.000 2.267 172 R HA 0.460 4.803 4.340 0.005 0.000 0.319 172 R C -0.278 175.901 176.300 -0.202 0.000 1.067 172 R CA -0.364 55.571 56.100 -0.275 0.000 0.936 172 R CB 0.402 30.535 30.300 -0.277 0.000 1.006 172 R HN 0.396 nan 8.270 nan 0.000 0.452 173 V N 5.217 125.006 119.914 -0.208 0.000 2.572 173 V HA 0.002 4.125 4.120 0.005 0.000 0.291 173 V C 0.781 176.725 176.094 -0.250 0.000 1.039 173 V CA 0.533 62.689 62.300 -0.239 0.000 1.055 173 V CB 1.341 33.000 31.823 -0.272 0.000 0.969 173 V HN 0.936 nan 8.190 nan 0.000 0.482 174 E N 1.933 121.975 120.200 -0.264 0.000 2.399 174 E HA 0.177 4.530 4.350 0.005 0.000 0.205 174 E C -0.125 176.342 176.600 -0.221 0.000 0.906 174 E CA 0.081 56.370 56.400 -0.185 0.000 0.998 174 E CB 0.723 30.351 29.700 -0.119 0.000 1.002 174 E HN 0.746 nan 8.360 nan 0.000 0.501 175 D N -1.249 118.918 120.400 -0.389 0.000 2.622 175 D HA 0.311 4.954 4.640 0.005 0.000 0.255 175 D C -1.755 174.200 176.300 -0.574 0.000 1.246 175 D CA -0.593 53.209 54.000 -0.332 0.000 0.795 175 D CB 1.325 42.059 40.800 -0.111 0.000 1.369 175 D HN -0.196 nan 8.370 nan 0.000 0.425 176 F N 0.544 120.494 119.950 0.001 0.000 2.551 176 F HA 0.405 4.935 4.527 0.005 0.000 0.316 176 F C -0.169 175.612 175.800 -0.032 0.000 1.089 176 F CA -0.845 57.145 58.000 -0.016 0.000 0.915 176 F CB 1.992 40.978 39.000 -0.023 0.000 1.186 176 F HN -0.049 nan 8.300 nan 0.000 0.456 177 D N 2.894 123.372 120.400 0.130 0.000 2.469 177 D HA 0.392 5.035 4.640 0.005 0.000 0.251 177 D C -1.250 175.047 176.300 -0.005 0.000 1.173 177 D CA -0.235 53.792 54.000 0.046 0.000 0.882 177 D CB 0.912 41.728 40.800 0.027 0.000 1.129 177 D HN 0.213 nan 8.370 nan 0.000 0.549 178 I N 2.331 122.838 120.570 -0.106 0.000 2.354 178 I HA 0.381 4.554 4.170 0.005 0.000 0.292 178 I C 0.500 176.520 176.117 -0.162 0.000 0.989 178 I CA -0.604 60.552 61.300 -0.240 0.000 1.188 178 I CB 1.082 38.670 38.000 -0.688 0.000 1.342 178 I HN 0.192 nan 8.210 nan 0.000 0.457 179 S N 7.068 122.722 115.700 -0.077 0.000 2.664 179 S HA 0.495 4.968 4.470 0.005 0.000 0.304 179 S C -1.743 172.871 174.600 0.023 0.000 1.099 179 S CA -1.056 57.140 58.200 -0.007 0.000 1.003 179 S CB 1.915 65.123 63.200 0.012 0.000 1.092 179 S HN 0.390 nan 8.310 nan 0.000 0.525 180 P HA -0.107 nan 4.420 nan 0.000 0.219 180 P C 0.496 177.823 177.300 0.045 0.000 1.146 180 P CA 1.180 64.315 63.100 0.057 0.000 0.808 180 P CB 0.032 31.758 31.700 0.043 0.000 0.779 181 D N -2.533 117.890 120.400 0.038 0.000 2.500 181 D HA 0.080 4.723 4.640 0.005 0.000 0.217 181 D C 0.107 176.444 176.300 0.062 0.000 1.159 181 D CA -0.000 54.025 54.000 0.041 0.000 0.828 181 D CB 0.093 40.910 40.800 0.028 0.000 1.039 181 D HN 0.161 nan 8.370 nan 0.000 0.512 182 S N -0.680 115.056 115.700 0.060 0.000 2.615 182 S HA 0.637 5.110 4.470 0.005 0.000 0.269 182 S C -0.825 173.805 174.600 0.051 0.000 1.161 182 S CA -0.554 57.702 58.200 0.094 0.000 0.817 182 S CB 1.865 65.148 63.200 0.138 0.000 1.131 182 S HN 0.431 nan 8.310 nan 0.000 0.467 183 V N -1.438 118.515 119.914 0.065 0.000 2.823 183 V HA 0.900 5.023 4.120 0.005 0.000 0.312 183 V C -0.880 175.258 176.094 0.073 0.000 1.072 183 V CA -0.731 61.593 62.300 0.040 0.000 0.937 183 V CB 1.652 33.492 31.823 0.028 0.000 1.013 183 V HN 1.217 nan 8.190 nan 0.000 0.430 184 K N 3.342 123.789 120.400 0.078 0.000 2.468 184 K HA 0.724 5.047 4.320 0.005 0.000 0.252 184 K C -1.283 175.369 176.600 0.086 0.000 0.932 184 K CA -0.823 55.513 56.287 0.081 0.000 0.794 184 K CB 2.281 34.813 32.500 0.053 0.000 1.241 184 K HN 1.006 nan 8.250 nan 0.000 0.428 185 I N -0.320 120.288 120.570 0.064 0.000 2.603 185 I HA 0.535 4.708 4.170 0.005 0.000 0.300 185 I C -0.911 175.175 176.117 -0.052 0.000 1.017 185 I CA -0.706 60.572 61.300 -0.036 0.000 1.098 185 I CB 2.089 40.071 38.000 -0.030 0.000 1.279 185 I HN 0.502 nan 8.210 nan 0.000 0.437 186 E N 3.418 123.526 120.200 -0.154 0.000 2.199 186 E HA 0.535 4.888 4.350 0.005 0.000 0.265 186 E C -0.909 175.621 176.600 -0.118 0.000 0.882 186 E CA -0.755 55.579 56.400 -0.111 0.000 0.759 186 E CB 2.321 31.953 29.700 -0.112 0.000 1.148 186 E HN 0.840 nan 8.360 nan 0.000 0.412 187 T N -1.662 112.859 114.554 -0.054 0.000 2.883 187 T HA 0.536 4.889 4.350 0.005 0.000 0.296 187 T C 0.686 175.364 174.700 -0.036 0.000 1.117 187 T CA -0.420 61.650 62.100 -0.049 0.000 1.006 187 T CB 1.633 70.500 68.868 -0.002 0.000 1.191 187 T HN 0.324 nan 8.240 nan 0.000 0.508 188 A N 0.912 123.705 122.820 -0.044 0.000 2.121 188 A HA 0.041 4.364 4.320 0.005 0.000 0.218 188 A C 1.733 179.308 177.584 -0.015 0.000 1.154 188 A CA 1.301 53.317 52.037 -0.035 0.000 0.679 188 A CB -1.120 17.855 19.000 -0.042 0.000 0.795 188 A HN 0.904 nan 8.150 nan 0.000 0.458 189 N N -1.128 117.578 118.700 0.009 0.000 2.336 189 N HA 0.387 5.130 4.740 0.005 0.000 0.189 189 N C 0.438 175.991 175.510 0.072 0.000 1.113 189 N CA 0.373 53.451 53.050 0.046 0.000 0.858 189 N CB 0.463 38.989 38.487 0.065 0.000 0.970 189 N HN 0.576 nan 8.380 nan 0.000 0.471 190 G N -0.674 108.139 108.800 0.021 0.000 2.340 190 G HA2 -0.068 3.895 3.960 0.005 0.000 0.527 190 G HA3 -0.068 3.895 3.960 0.005 0.000 0.527 190 G C -1.306 173.470 174.900 -0.206 0.000 1.381 190 G CA -0.954 44.072 45.100 -0.123 0.000 1.001 190 G HN -0.018 nan 8.290 nan 0.000 0.626 191 S N -0.302 115.174 115.700 -0.374 0.000 2.525 191 S HA 0.820 5.293 4.470 0.005 0.000 0.290 191 S C -1.104 173.158 174.600 -0.563 0.000 1.152 191 S CA -0.254 57.772 58.200 -0.290 0.000 1.072 191 S CB 0.981 64.087 63.200 -0.157 0.000 1.027 191 S HN 0.508 nan 8.310 nan 0.000 0.500 192 Y N 0.467 120.775 120.300 0.013 0.000 2.477 192 Y HA 0.538 5.091 4.550 0.005 0.000 0.347 192 Y C 0.603 176.542 175.900 0.065 0.000 0.981 192 Y CA -0.919 57.218 58.100 0.062 0.000 1.033 192 Y CB 1.995 40.479 38.460 0.040 0.000 1.245 192 Y HN 0.654 nan 8.280 nan 0.000 0.455 193 T N -0.470 114.233 114.554 0.248 0.000 2.908 193 T HA 0.997 5.350 4.350 0.005 0.000 0.290 193 T C -0.595 174.089 174.700 -0.026 0.000 1.034 193 T CA -0.615 61.577 62.100 0.153 0.000 1.010 193 T CB 2.035 71.044 68.868 0.236 0.000 1.068 193 T HN 1.021 nan 8.240 nan 0.000 0.481 194 A N 1.100 123.837 122.820 -0.139 0.000 2.557 194 A HA 0.673 4.996 4.320 0.005 0.000 0.292 194 A C -0.039 177.483 177.584 -0.103 0.000 1.139 194 A CA -0.675 51.157 52.037 -0.342 0.000 0.665 194 A CB 0.697 19.649 19.000 -0.079 0.000 1.285 194 A HN 0.688 nan 8.150 nan 0.000 0.433 195 D N 0.242 120.628 120.400 -0.023 0.000 2.213 195 D HA 0.109 4.752 4.640 0.005 0.000 0.205 195 D C 0.020 176.350 176.300 0.050 0.000 0.961 195 D CA 1.348 55.407 54.000 0.098 0.000 0.853 195 D CB 0.265 41.136 40.800 0.119 0.000 0.967 195 D HN 0.310 nan 8.370 nan 0.000 0.496 196 K N 0.174 120.587 120.400 0.022 0.000 2.477 196 K HA 0.498 4.821 4.320 0.005 0.000 0.255 196 K C -1.086 175.517 176.600 0.005 0.000 0.952 196 K CA -0.922 55.374 56.287 0.015 0.000 0.826 196 K CB 2.921 35.430 32.500 0.014 0.000 1.331 196 K HN -0.083 nan 8.250 nan 0.000 0.437 197 L N 2.197 123.423 121.223 0.005 0.000 2.385 197 L HA 0.574 4.916 4.340 0.005 0.000 0.273 197 L C -1.320 175.550 176.870 -0.000 0.000 0.990 197 L CA -0.465 54.378 54.840 0.006 0.000 0.821 197 L CB 1.412 43.480 42.059 0.015 0.000 1.279 197 L HN 0.583 nan 8.230 nan 0.000 0.412 198 I N 5.385 125.954 120.570 -0.002 0.000 2.378 198 I HA 0.445 4.618 4.170 0.005 0.000 0.291 198 I C -0.850 175.276 176.117 0.015 0.000 0.992 198 I CA -0.868 60.431 61.300 -0.001 0.000 1.154 198 I CB 1.908 39.899 38.000 -0.015 0.000 1.315 198 I HN 0.251 nan 8.210 nan 0.000 0.448 199 V N 5.273 125.195 119.914 0.014 0.000 2.347 199 V HA 0.373 4.496 4.120 0.005 0.000 0.280 199 V C 0.055 176.186 176.094 0.062 0.000 1.021 199 V CA -0.323 61.997 62.300 0.032 0.000 0.847 199 V CB 1.263 33.061 31.823 -0.042 0.000 0.990 199 V HN 0.878 nan 8.190 nan 0.000 0.444 200 S N 3.664 119.419 115.700 0.092 0.000 2.512 200 S HA 0.410 4.883 4.470 0.005 0.000 0.161 200 S C -0.074 174.620 174.600 0.157 0.000 1.383 200 S CA -0.569 57.702 58.200 0.118 0.000 1.248 200 S CB 0.233 63.477 63.200 0.073 0.000 1.488 200 S HN 0.564 nan 8.310 nan 0.000 0.382 201 M N 2.025 121.746 119.600 0.200 0.000 2.493 201 M HA 0.314 4.797 4.480 0.005 0.000 0.244 201 M C 1.544 178.077 176.300 0.388 0.000 1.182 201 M CA 0.426 55.883 55.300 0.263 0.000 0.981 201 M CB -0.183 32.579 32.600 0.270 0.000 1.551 201 M HN 0.880 nan 8.290 nan 0.000 0.476 202 G N 1.585 110.581 108.800 0.327 0.000 2.622 202 G HA2 -0.419 3.544 3.960 0.005 0.000 0.307 202 G HA3 -0.419 3.544 3.960 0.005 0.000 0.307 202 G C 0.880 175.960 174.900 0.301 0.000 1.226 202 G CA 0.502 45.807 45.100 0.341 0.000 0.997 202 G HN 0.499 nan 8.290 nan 0.000 0.551 203 A N -1.310 121.664 122.820 0.256 0.000 2.019 203 A HA 0.062 4.385 4.320 0.005 0.000 0.219 203 A C 2.066 179.618 177.584 -0.054 0.000 1.164 203 A CA 2.058 54.092 52.037 -0.006 0.000 0.644 203 A CB -0.484 18.353 19.000 -0.273 0.000 0.805 203 A HN 0.707 nan 8.150 nan 0.000 0.449 204 W N 0.138 121.512 121.300 0.123 0.000 2.937 204 W HA -0.005 4.657 4.660 0.005 0.000 0.245 204 W C 1.417 177.998 176.519 0.104 0.000 1.306 204 W CA 0.437 57.847 57.345 0.109 0.000 1.470 204 W CB -0.650 28.880 29.460 0.116 0.000 1.132 204 W HN 0.586 nan 8.180 nan 0.000 0.675 205 N N 0.609 119.481 118.700 0.286 0.000 2.205 205 N HA -0.182 4.560 4.740 0.005 0.000 0.186 205 N C 1.955 177.542 175.510 0.128 0.000 1.015 205 N CA 1.968 55.131 53.050 0.188 0.000 0.862 205 N CB -0.217 38.357 38.487 0.146 0.000 0.986 205 N HN -0.065 nan 8.380 nan 0.000 0.429 206 S N 0.198 115.953 115.700 0.092 0.000 2.507 206 S HA -0.001 4.472 4.470 0.005 0.000 0.235 206 S C 1.411 176.042 174.600 0.051 0.000 0.988 206 S CA 0.731 58.957 58.200 0.043 0.000 0.944 206 S CB 0.104 63.300 63.200 -0.007 0.000 0.762 206 S HN 0.273 nan 8.310 nan 0.000 0.526 207 K N -0.652 119.806 120.400 0.098 0.000 2.399 207 K HA 0.348 4.671 4.320 0.005 0.000 0.196 207 K C 0.539 177.229 176.600 0.150 0.000 1.117 207 K CA -0.031 56.324 56.287 0.113 0.000 0.965 207 K CB 0.201 32.784 32.500 0.138 0.000 0.983 207 K HN 0.191 nan 8.250 nan 0.000 0.531 208 L N 0.607 121.947 121.223 0.194 0.000 2.731 208 L HA 0.221 4.564 4.340 0.005 0.000 0.240 208 L C 1.416 178.425 176.870 0.232 0.000 1.120 208 L CA 0.724 55.706 54.840 0.238 0.000 0.913 208 L CB 0.081 42.318 42.059 0.297 0.000 1.213 208 L HN 0.048 nan 8.230 nan 0.000 0.515 209 L N -0.479 120.830 121.223 0.144 0.000 2.376 209 L HA -0.116 4.227 4.340 0.005 0.000 0.219 209 L C 2.441 179.358 176.870 0.078 0.000 1.133 209 L CA 1.070 55.953 54.840 0.072 0.000 0.816 209 L CB -0.333 41.746 42.059 0.034 0.000 0.933 209 L HN 0.389 nan 8.230 nan 0.000 0.449 210 S N -0.700 115.059 115.700 0.099 0.000 2.419 210 S HA -0.152 4.321 4.470 0.005 0.000 0.233 210 S C 1.832 176.506 174.600 0.124 0.000 1.016 210 S CA 0.672 58.929 58.200 0.095 0.000 0.974 210 S CB -0.201 63.049 63.200 0.083 0.000 0.786 210 S HN 0.303 nan 8.310 nan 0.000 0.492 211 K N 0.903 121.410 120.400 0.178 0.000 2.504 211 K HA 0.240 4.562 4.320 0.005 0.000 0.195 211 K C 1.006 177.744 176.600 0.231 0.000 1.036 211 K CA 0.391 56.822 56.287 0.241 0.000 0.984 211 K CB -0.305 32.417 32.500 0.371 0.000 0.788 211 K HN 0.473 nan 8.250 nan 0.000 0.488 212 L N 0.744 122.042 121.223 0.126 0.000 2.872 212 L HA 0.160 4.503 4.340 0.005 0.000 0.245 212 L C 0.314 177.327 176.870 0.239 0.000 1.211 212 L CA -0.154 54.744 54.840 0.097 0.000 1.013 212 L CB -0.415 41.623 42.059 -0.035 0.000 1.326 212 L HN 0.293 nan 8.230 nan 0.000 0.525 213 N N 1.066 119.865 118.700 0.165 0.000 2.735 213 N HA -0.195 4.548 4.740 0.005 0.000 0.248 213 N C -0.627 174.948 175.510 0.108 0.000 1.083 213 N CA 0.113 53.249 53.050 0.144 0.000 0.703 213 N CB -0.525 38.059 38.487 0.163 0.000 1.005 213 N HN 0.307 nan 8.380 nan 0.000 0.550 214 L N 0.580 121.844 121.223 0.067 0.000 2.329 214 L HA 0.383 4.726 4.340 0.005 0.000 0.279 214 L C -0.151 176.723 176.870 0.007 0.000 1.014 214 L CA -0.678 54.158 54.840 -0.007 0.000 0.814 214 L CB 1.697 43.713 42.059 -0.073 0.000 1.257 214 L HN 0.007 nan 8.230 nan 0.000 0.424 215 D N 4.137 124.535 120.400 -0.005 0.000 2.434 215 D HA 0.419 5.062 4.640 0.005 0.000 0.275 215 D C -0.857 175.440 176.300 -0.005 0.000 1.172 215 D CA -0.119 53.884 54.000 0.004 0.000 0.916 215 D CB 0.406 41.211 40.800 0.009 0.000 1.041 215 D HN 0.238 nan 8.370 nan 0.000 0.501 216 I N 2.645 123.212 120.570 -0.005 0.000 2.378 216 I HA 0.343 4.516 4.170 0.005 0.000 0.291 216 I C -2.006 174.114 176.117 0.005 0.000 0.992 216 I CA -2.307 58.990 61.300 -0.006 0.000 1.154 216 I CB 1.958 39.948 38.000 -0.016 0.000 1.315 216 I HN 0.050 nan 8.210 nan 0.000 0.448 217 P HA 0.191 nan 4.420 nan 0.000 0.260 217 P C -1.108 176.205 177.300 0.021 0.000 1.207 217 P CA 0.332 63.440 63.100 0.012 0.000 0.780 217 P CB 0.144 31.853 31.700 0.016 0.000 0.789 218 L N 3.393 124.627 121.223 0.017 0.000 2.404 218 L HA 0.400 4.743 4.340 0.005 0.000 0.272 218 L C -0.079 176.795 176.870 0.006 0.000 0.980 218 L CA -0.762 54.095 54.840 0.029 0.000 0.836 218 L CB 2.223 44.300 42.059 0.031 0.000 1.238 218 L HN 0.162 nan 8.230 nan 0.000 0.408 219 Q N 5.574 125.389 119.800 0.026 0.000 2.348 219 Q HA 0.496 4.839 4.340 0.005 0.000 0.265 219 Q C -2.640 173.309 176.000 -0.084 0.000 0.998 219 Q CA -1.845 53.908 55.803 -0.083 0.000 0.831 219 Q CB 2.041 30.705 28.738 -0.123 0.000 1.251 219 Q HN 0.156 nan 8.270 nan 0.000 0.456 220 P HA 0.200 nan 4.420 nan 0.000 0.280 220 P C -1.420 175.692 177.300 -0.313 0.000 1.244 220 P CA -0.014 63.007 63.100 -0.132 0.000 0.784 220 P CB 0.474 32.066 31.700 -0.180 0.000 0.913 221 Y N 0.465 120.698 120.300 -0.110 0.000 2.462 221 Y HA 0.441 4.994 4.550 0.005 0.000 0.346 221 Y C 0.955 176.707 175.900 -0.247 0.000 0.976 221 Y CA -0.962 57.015 58.100 -0.204 0.000 1.044 221 Y CB 2.171 40.485 38.460 -0.244 0.000 1.230 221 Y HN 0.177 nan 8.280 nan 0.000 0.455 222 R N 3.155 123.578 120.500 -0.128 0.000 2.248 222 R HA 0.238 4.581 4.340 0.005 0.000 0.328 222 R C -1.184 174.986 176.300 -0.215 0.000 1.067 222 R CA -0.233 55.785 56.100 -0.136 0.000 0.924 222 R CB 0.383 30.625 30.300 -0.098 0.000 1.013 222 R HN 0.625 nan 8.270 nan 0.000 0.454 223 Q N 4.680 124.347 119.800 -0.223 0.000 2.320 223 Q HA 0.198 4.541 4.340 0.005 0.000 0.268 223 Q C -0.407 175.563 176.000 -0.050 0.000 1.023 223 Q CA -0.641 54.992 55.803 -0.282 0.000 0.744 223 Q CB 1.915 30.223 28.738 -0.717 0.000 1.246 223 Q HN 0.589 nan 8.270 nan 0.000 0.462 224 V N -0.053 119.904 119.914 0.071 0.000 2.743 224 V HA 0.765 4.888 4.120 0.005 0.000 0.301 224 V C -0.002 176.274 176.094 0.302 0.000 1.057 224 V CA -0.601 61.850 62.300 0.252 0.000 1.006 224 V CB 1.738 33.758 31.823 0.329 0.000 1.024 224 V HN 0.361 nan 8.190 nan 0.000 0.473 225 V N 2.972 123.092 119.914 0.344 0.000 2.588 225 V HA 0.802 4.925 4.120 0.005 0.000 0.304 225 V C 0.669 176.885 176.094 0.202 0.000 1.042 225 V CA 0.190 62.631 62.300 0.235 0.000 0.877 225 V CB 1.491 33.394 31.823 0.132 0.000 0.996 225 V HN 1.333 nan 8.190 nan 0.000 0.425 226 G N 2.778 111.660 108.800 0.137 0.000 2.389 226 G HA2 0.729 4.692 3.960 0.005 0.000 0.328 226 G HA3 0.729 4.692 3.960 0.005 0.000 0.328 226 G C -1.227 173.560 174.900 -0.189 0.000 1.133 226 G CA -0.446 44.558 45.100 -0.161 0.000 0.891 226 G HN 0.474 nan 8.290 nan 0.000 0.485 227 F N 0.504 120.048 119.950 -0.677 0.000 2.449 227 F HA 0.535 5.065 4.527 0.005 0.000 0.342 227 F C -0.600 174.857 175.800 -0.573 0.000 1.127 227 F CA -0.761 57.008 58.000 -0.384 0.000 0.975 227 F CB 2.093 40.937 39.000 -0.260 0.000 1.146 227 F HN 0.211 nan 8.300 nan 0.000 0.444 228 F N 0.778 120.772 119.950 0.072 0.000 2.532 228 F HA 0.352 4.882 4.527 0.005 0.000 0.321 228 F C 0.125 175.919 175.800 -0.010 0.000 1.089 228 F CA -1.234 56.776 58.000 0.016 0.000 0.926 228 F CB 1.642 40.627 39.000 -0.025 0.000 1.168 228 F HN 0.329 nan 8.300 nan 0.000 0.459 229 E N 1.615 121.912 120.200 0.161 0.000 2.417 229 E HA 0.328 4.681 4.350 0.005 0.000 0.261 229 E C -1.038 175.590 176.600 0.047 0.000 1.000 229 E CA 0.344 56.795 56.400 0.085 0.000 0.919 229 E CB 0.498 30.237 29.700 0.064 0.000 0.955 229 E HN 0.565 nan 8.360 nan 0.000 0.455 230 S N 3.194 118.902 115.700 0.014 0.000 2.634 230 S HA 0.215 4.688 4.470 0.005 0.000 0.296 230 S C -1.165 173.469 174.600 0.056 0.000 1.104 230 S CA -0.974 57.198 58.200 -0.048 0.000 0.920 230 S CB 1.228 64.330 63.200 -0.164 0.000 1.111 230 S HN 0.619 nan 8.310 nan 0.000 0.493 231 D N 1.620 122.109 120.400 0.147 0.000 2.346 231 D HA 0.069 4.712 4.640 0.005 0.000 0.267 231 D C 0.904 177.301 176.300 0.162 0.000 1.320 231 D CA 0.128 54.227 54.000 0.164 0.000 0.951 231 D CB 0.433 41.342 40.800 0.182 0.000 1.079 231 D HN 0.343 nan 8.370 nan 0.000 0.509 232 E N 1.669 121.920 120.200 0.085 0.000 2.204 232 E HA -0.152 4.200 4.350 0.005 0.000 0.195 232 E C 1.762 178.380 176.600 0.029 0.000 0.990 232 E CA 0.719 57.156 56.400 0.062 0.000 0.821 232 E CB -0.136 29.595 29.700 0.052 0.000 0.750 232 E HN 0.602 nan 8.360 nan 0.000 0.477 233 S N -0.048 115.659 115.700 0.011 0.000 2.515 233 S HA -0.020 4.453 4.470 0.005 0.000 0.231 233 S C 1.623 176.185 174.600 -0.064 0.000 0.987 233 S CA 0.700 58.892 58.200 -0.013 0.000 0.936 233 S CB 0.120 63.313 63.200 -0.011 0.000 0.766 233 S HN 0.139 nan 8.310 nan 0.000 0.528 234 K N -0.940 119.370 120.400 -0.151 0.000 2.403 234 K HA 0.257 4.580 4.320 0.005 0.000 0.199 234 K C 0.541 176.811 176.600 -0.550 0.000 1.199 234 K CA 0.348 56.401 56.287 -0.390 0.000 0.924 234 K CB 0.186 32.268 32.500 -0.696 0.000 1.137 234 K HN 0.416 nan 8.250 nan 0.000 0.510 235 Y N 0.691 120.844 120.300 -0.246 0.000 2.467 235 Y HA 0.244 4.798 4.550 0.006 0.000 0.250 235 Y C 0.770 176.563 175.900 -0.178 0.000 1.155 235 Y CA -0.437 57.344 58.100 -0.532 0.000 1.249 235 Y CB 1.018 39.113 38.460 -0.609 0.000 1.146 235 Y HN -0.145 nan 8.280 nan 0.000 0.524 236 S N 0.889 116.620 115.700 0.052 0.000 2.565 236 S HA -0.028 4.445 4.470 0.005 0.000 0.276 236 S C 1.391 176.053 174.600 0.102 0.000 1.326 236 S CA -0.302 57.935 58.200 0.061 0.000 1.045 236 S CB 0.536 63.775 63.200 0.064 0.000 0.918 236 S HN 0.553 nan 8.310 nan 0.000 0.505 237 N N 3.237 121.951 118.700 0.023 0.000 2.192 237 N HA -0.160 4.583 4.740 0.005 0.000 0.188 237 N C 0.860 176.459 175.510 0.148 0.000 1.013 237 N CA 2.163 55.260 53.050 0.078 0.000 0.863 237 N CB -0.166 38.373 38.487 0.088 0.000 0.990 237 N HN 0.639 nan 8.380 nan 0.000 0.430 238 D N -0.407 120.071 120.400 0.130 0.000 2.264 238 D HA -0.103 4.540 4.640 0.005 0.000 0.208 238 D C 1.007 177.372 176.300 0.108 0.000 0.966 238 D CA 0.613 54.685 54.000 0.119 0.000 0.864 238 D CB -0.033 40.827 40.800 0.100 0.000 0.933 238 D HN 0.381 nan 8.370 nan 0.000 0.499 239 I N 0.691 121.329 120.570 0.115 0.000 3.891 239 I HA -0.011 4.162 4.170 0.005 0.000 0.331 239 I C -0.571 175.641 176.117 0.158 0.000 1.406 239 I CA 0.103 61.468 61.300 0.109 0.000 1.139 239 I CB -0.109 37.938 38.000 0.077 0.000 1.056 239 I HN -0.235 nan 8.210 nan 0.000 0.399 240 D N -0.238 120.274 120.400 0.187 0.000 3.017 240 D HA -0.292 4.351 4.640 0.005 0.000 0.220 240 D C 0.191 176.672 176.300 0.303 0.000 1.141 240 D CA 0.603 54.740 54.000 0.228 0.000 0.848 240 D CB -1.891 39.024 40.800 0.191 0.000 1.102 240 D HN 0.293 nan 8.370 nan 0.000 0.427 241 F N 1.422 121.460 119.950 0.147 0.000 2.538 241 F HA 0.272 4.803 4.527 0.005 0.000 0.371 241 F C -1.613 174.227 175.800 0.067 0.000 1.087 241 F CA -0.858 57.204 58.000 0.103 0.000 1.250 241 F CB 0.775 39.815 39.000 0.067 0.000 1.110 241 F HN -0.148 nan 8.300 nan 0.000 0.570 242 P HA 0.277 nan 4.420 nan 0.000 0.283 242 P C -0.572 176.697 177.300 -0.052 0.000 1.271 242 P CA -0.457 62.521 63.100 -0.204 0.000 0.841 242 P CB 1.064 32.562 31.700 -0.337 0.000 1.122 243 G N 0.344 109.151 108.800 0.011 0.000 2.594 243 G HA2 0.477 4.440 3.960 0.005 0.000 0.243 243 G HA3 0.477 4.440 3.960 0.005 0.000 0.243 243 G C -0.868 173.985 174.900 -0.078 0.000 1.229 243 G CA -0.276 44.756 45.100 -0.113 0.000 0.843 243 G HN 0.533 nan 8.290 nan 0.000 0.578 244 F N -1.176 118.596 119.950 -0.298 0.000 2.631 244 F HA 0.743 5.273 4.527 0.004 0.000 0.308 244 F C -0.728 174.922 175.800 -0.250 0.000 1.097 244 F CA -1.789 56.050 58.000 -0.268 0.000 0.952 244 F CB 2.209 41.044 39.000 -0.276 0.000 1.307 244 F HN 0.554 nan 8.300 nan 0.000 0.450 245 M N 4.837 124.417 119.600 -0.034 0.000 2.224 245 M HA 0.716 5.199 4.480 0.005 0.000 0.281 245 M C -2.065 174.235 176.300 -0.000 0.000 1.025 245 M CA -0.667 54.596 55.300 -0.062 0.000 0.954 245 M CB 1.892 34.439 32.600 -0.089 0.000 1.639 245 M HN 0.936 nan 8.290 nan 0.000 0.461 246 V N 1.166 121.016 119.914 -0.107 0.000 2.962 246 V HA 0.728 4.851 4.120 0.005 0.000 0.313 246 V C -1.315 174.747 176.094 -0.054 0.000 1.099 246 V CA -0.612 61.560 62.300 -0.214 0.000 0.971 246 V CB 2.035 33.355 31.823 -0.838 0.000 1.028 246 V HN 0.959 nan 8.190 nan 0.000 0.430 247 E N 1.984 122.217 120.200 0.055 0.000 2.145 247 E HA 0.706 5.059 4.350 0.005 0.000 0.270 247 E C -0.755 175.939 176.600 0.157 0.000 0.906 247 E CA -0.697 55.765 56.400 0.102 0.000 0.761 247 E CB 2.025 31.798 29.700 0.122 0.000 1.116 247 E HN 1.069 nan 8.360 nan 0.000 0.408 248 V N 1.387 121.440 119.914 0.233 0.000 3.158 248 V HA 0.551 4.674 4.120 0.005 0.000 0.315 248 V C -2.209 174.038 176.094 0.255 0.000 1.148 248 V CA -1.914 60.557 62.300 0.286 0.000 1.042 248 V CB 1.160 33.200 31.823 0.361 0.000 1.101 248 V HN 0.567 nan 8.190 nan 0.000 0.448 249 P HA -0.086 nan 4.420 nan 0.000 0.217 249 P C 0.820 178.234 177.300 0.189 0.000 1.148 249 P CA 1.547 64.760 63.100 0.189 0.000 0.828 249 P CB 0.011 31.821 31.700 0.183 0.000 0.783 250 N N -1.037 117.814 118.700 0.252 0.000 2.268 250 N HA 0.207 4.950 4.740 0.005 0.000 0.204 250 N C 0.995 176.698 175.510 0.322 0.000 1.124 250 N CA 0.807 54.009 53.050 0.253 0.000 0.838 250 N CB 0.940 39.569 38.487 0.235 0.000 0.994 250 N HN 0.166 nan 8.380 nan 0.000 0.489 251 G N 0.380 109.357 108.800 0.295 0.000 2.302 251 G HA2 0.038 4.001 3.960 0.005 0.000 0.276 251 G HA3 0.038 4.001 3.960 0.005 0.000 0.276 251 G C -1.633 173.364 174.900 0.161 0.000 1.316 251 G CA -0.914 44.313 45.100 0.213 0.000 0.988 251 G HN 0.037 nan 8.290 nan 0.000 0.479 252 I N 0.698 121.266 120.570 -0.004 0.000 2.404 252 I HA 0.580 4.753 4.170 0.005 0.000 0.293 252 I C -0.810 175.216 176.117 -0.151 0.000 0.992 252 I CA -0.723 60.535 61.300 -0.069 0.000 1.149 252 I CB 1.640 39.514 38.000 -0.210 0.000 1.315 252 I HN 0.477 nan 8.210 nan 0.000 0.446 253 Y N 5.222 125.468 120.300 -0.090 0.000 2.524 253 Y HA 0.573 5.125 4.550 0.005 0.000 0.344 253 Y C -0.556 175.192 175.900 -0.253 0.000 1.012 253 Y CA -0.848 57.101 58.100 -0.252 0.000 1.068 253 Y CB 1.939 39.916 38.460 -0.806 0.000 1.249 253 Y HN 0.444 nan 8.280 nan 0.000 0.468 254 Y N -0.864 119.295 120.300 -0.235 0.000 2.581 254 Y HA 1.016 5.568 4.550 0.004 0.000 0.345 254 Y C -0.378 174.992 175.900 -0.883 0.000 1.036 254 Y CA -1.642 56.121 58.100 -0.561 0.000 1.042 254 Y CB 1.790 39.956 38.460 -0.489 0.000 1.289 254 Y HN 0.743 nan 8.280 nan 0.000 0.471 255 G N 0.664 108.449 108.800 -1.692 0.000 2.550 255 G HA2 0.612 4.575 3.960 0.005 0.000 0.293 255 G HA3 0.612 4.575 3.960 0.005 0.000 0.293 255 G C -2.482 171.468 174.900 -1.582 0.000 1.402 255 G CA -1.143 43.014 45.100 -1.571 0.000 0.784 255 G HN 0.540 nan 8.290 nan 0.000 0.482 256 F N 0.616 120.379 119.950 -0.311 0.000 2.578 256 F HA 0.597 5.127 4.527 0.005 0.000 0.311 256 F C -2.032 173.784 175.800 0.026 0.000 1.094 256 F CA -1.828 56.113 58.000 -0.099 0.000 0.923 256 F CB 2.798 41.757 39.000 -0.068 0.000 1.230 256 F HN 0.236 nan 8.300 nan 0.000 0.450 257 P HA 0.008 nan 4.420 nan 0.000 0.272 257 P C -0.329 176.780 177.300 -0.319 0.000 1.240 257 P CA -0.228 62.904 63.100 0.053 0.000 0.791 257 P CB 1.036 32.735 31.700 -0.003 0.000 0.978 258 S N 0.801 116.400 115.700 -0.168 0.000 2.510 258 S HA 0.261 4.734 4.470 0.005 0.000 0.279 258 S C -0.792 173.670 174.600 -0.229 0.000 1.284 258 S CA -0.383 57.739 58.200 -0.130 0.000 1.059 258 S CB -1.153 62.047 63.200 0.000 0.000 0.901 258 S HN 0.191 nan 8.310 nan 0.000 0.491 259 F N 3.030 123.067 119.950 0.145 0.000 2.411 259 F HA 0.499 5.028 4.527 0.004 0.000 0.352 259 F C 1.475 177.333 175.800 0.096 0.000 1.123 259 F CA -0.171 57.911 58.000 0.136 0.000 1.044 259 F CB 1.411 40.517 39.000 0.176 0.000 1.135 259 F HN 0.844 nan 8.300 nan 0.000 0.461 260 G N 2.052 111.002 108.800 0.250 0.000 2.258 260 G HA2 -0.043 3.920 3.960 0.005 0.000 0.274 260 G HA3 -0.043 3.920 3.960 0.005 0.000 0.274 260 G C 1.011 175.980 174.900 0.116 0.000 1.021 260 G CA 0.508 45.700 45.100 0.152 0.000 0.798 260 G HN 1.790 nan 8.290 nan 0.000 0.507 261 G N -2.287 106.579 108.800 0.111 0.000 2.147 261 G HA2 -0.137 3.825 3.960 0.005 0.000 0.244 261 G HA3 -0.137 3.825 3.960 0.005 0.000 0.244 261 G C 2.051 177.006 174.900 0.092 0.000 1.005 261 G CA 1.551 46.703 45.100 0.085 0.000 0.713 261 G HN 2.271 nan 8.290 nan 0.000 0.515 262 C N -0.737 118.639 119.300 0.126 0.000 2.448 262 C HA 0.541 5.004 4.460 0.005 0.000 0.280 262 C C 1.836 176.910 174.990 0.140 0.000 1.398 262 C CA 0.577 59.683 59.018 0.146 0.000 1.774 262 C CB -1.102 26.768 27.740 0.216 0.000 1.888 262 C HN 2.517 nan 8.230 nan 0.000 0.519 263 G N 0.054 108.919 108.800 0.108 0.000 2.629 263 G HA2 0.062 4.025 3.960 0.005 0.000 0.686 263 G HA3 0.062 4.025 3.960 0.005 0.000 0.686 263 G C -0.962 173.982 174.900 0.074 0.000 1.232 263 G CA -0.214 44.942 45.100 0.092 0.000 0.803 263 G HN 1.084 nan 8.290 nan 0.000 0.638 264 L N 0.571 121.824 121.223 0.050 0.000 2.380 264 L HA 0.741 5.084 4.340 0.005 0.000 0.273 264 L C 0.919 177.840 176.870 0.086 0.000 1.138 264 L CA -0.707 54.163 54.840 0.050 0.000 0.832 264 L CB 0.553 42.586 42.059 -0.044 0.000 1.124 264 L HN 0.708 nan 8.230 nan 0.000 0.454 265 R N 4.283 124.802 120.500 0.031 0.000 2.393 265 R HA 0.631 4.973 4.340 0.005 0.000 0.310 265 R C -1.640 174.680 176.300 0.033 0.000 0.968 265 R CA -0.754 55.262 56.100 -0.139 0.000 0.867 265 R CB 1.468 31.564 30.300 -0.340 0.000 1.124 265 R HN 0.616 nan 8.270 nan 0.000 0.450 266 L N 2.455 123.694 121.223 0.027 0.000 2.431 266 L HA 0.722 5.064 4.340 0.005 0.000 0.266 266 L C -0.995 175.774 176.870 -0.168 0.000 0.978 266 L CA -0.175 54.628 54.840 -0.061 0.000 0.822 266 L CB 2.365 44.483 42.059 0.098 0.000 1.310 266 L HN 0.717 nan 8.230 nan 0.000 0.409 267 G N 1.816 110.221 108.800 -0.659 0.000 2.563 267 G HA2 0.431 4.394 3.960 0.005 0.000 0.302 267 G HA3 0.431 4.394 3.960 0.005 0.000 0.302 267 G C -2.297 172.324 174.900 -0.464 0.000 1.301 267 G CA -0.402 44.311 45.100 -0.645 0.000 0.965 267 G HN 0.424 nan 8.290 nan 0.000 0.480 268 Y N 0.949 121.138 120.300 -0.185 0.000 2.353 268 Y HA 0.395 4.948 4.550 0.005 0.000 0.340 268 Y C 0.949 176.847 175.900 -0.004 0.000 0.972 268 Y CA -1.206 56.746 58.100 -0.247 0.000 1.157 268 Y CB 1.449 39.833 38.460 -0.128 0.000 1.157 268 Y HN 0.764 nan 8.280 nan 0.000 0.495 269 H N 2.133 121.191 119.070 -0.020 0.000 2.431 269 H HA 0.007 4.567 4.556 0.005 0.000 0.295 269 H C 1.599 176.822 175.328 -0.176 0.000 1.038 269 H CA 2.141 58.235 56.048 0.077 0.000 1.360 269 H CB 0.454 30.257 29.762 0.068 0.000 1.433 269 H HN 0.633 nan 8.280 nan 0.000 0.536 270 T N -2.160 112.123 114.554 -0.451 0.000 3.100 270 T HA 0.044 4.397 4.350 0.005 0.000 0.253 270 T C 0.212 174.612 174.700 -0.500 0.000 1.118 270 T CA -0.109 61.713 62.100 -0.464 0.000 1.058 270 T CB -0.275 68.422 68.868 -0.285 0.000 0.953 270 T HN 0.177 nan 8.240 nan 0.000 0.515 271 F N 0.904 120.308 119.950 -0.910 0.000 2.551 271 F HA 0.719 5.249 4.527 0.005 0.000 0.316 271 F C -0.197 175.332 175.800 -0.452 0.000 1.089 271 F CA -0.626 56.988 58.000 -0.643 0.000 0.915 271 F CB 1.753 40.367 39.000 -0.644 0.000 1.186 271 F HN 0.195 nan 8.300 nan 0.000 0.456 272 G N 3.621 111.578 108.800 -1.406 0.000 2.646 272 G HA2 0.446 4.409 3.960 0.005 0.000 0.291 272 G HA3 0.446 4.409 3.960 0.005 0.000 0.291 272 G C -2.161 172.159 174.900 -0.968 0.000 1.445 272 G CA -0.977 43.436 45.100 -1.146 0.000 0.814 272 G HN 0.586 nan 8.290 nan 0.000 0.495 273 Q N 0.813 120.228 119.800 -0.642 0.000 2.304 273 Q HA 0.338 4.681 4.340 0.005 0.000 0.260 273 Q C 0.110 175.925 176.000 -0.308 0.000 0.965 273 Q CA 0.124 55.678 55.803 -0.415 0.000 0.898 273 Q CB 1.120 29.615 28.738 -0.404 0.000 1.196 273 Q HN 0.383 nan 8.270 nan 0.000 0.402 274 K N 2.841 123.044 120.400 -0.328 0.000 2.412 274 K HA 0.251 4.574 4.320 0.005 0.000 0.284 274 K C -0.283 176.134 176.600 -0.305 0.000 1.046 274 K CA 0.017 56.024 56.287 -0.467 0.000 0.999 274 K CB -0.008 32.254 32.500 -0.396 0.000 0.941 274 K HN 0.515 nan 8.250 nan 0.000 0.474 275 I N -1.813 118.575 120.570 -0.302 0.000 3.264 275 I HA 0.413 4.586 4.170 0.005 0.000 0.315 275 I C -0.863 175.140 176.117 -0.190 0.000 1.154 275 I CA -0.946 60.238 61.300 -0.194 0.000 0.962 275 I CB 1.612 39.524 38.000 -0.147 0.000 1.265 275 I HN 0.309 nan 8.210 nan 0.000 0.463 276 D N 2.183 122.497 120.400 -0.144 0.000 2.278 276 D HA 0.411 5.054 4.640 0.005 0.000 0.245 276 D C -2.032 174.152 176.300 -0.195 0.000 1.052 276 D CA -1.992 51.916 54.000 -0.154 0.000 0.834 276 D CB 2.756 43.504 40.800 -0.088 0.000 1.194 276 D HN 0.392 nan 8.370 nan 0.000 0.481 277 P HA -0.046 nan 4.420 nan 0.000 0.228 277 P C 0.361 177.539 177.300 -0.204 0.000 1.151 277 P CA 0.676 63.443 63.100 -0.556 0.000 0.770 277 P CB 0.620 31.439 31.700 -1.467 0.000 0.786 278 D N -0.849 119.533 120.400 -0.029 0.000 2.354 278 D HA 0.002 4.645 4.640 0.005 0.000 0.209 278 D C 1.455 177.815 176.300 0.100 0.000 1.015 278 D CA 1.208 55.309 54.000 0.167 0.000 0.867 278 D CB 0.151 41.074 40.800 0.205 0.000 0.933 278 D HN 0.316 nan 8.370 nan 0.000 0.520 279 T N -2.243 112.332 114.554 0.035 0.000 3.058 279 T HA 0.211 4.564 4.350 0.005 0.000 0.278 279 T C 0.877 175.591 174.700 0.023 0.000 0.974 279 T CA -0.424 61.695 62.100 0.032 0.000 0.893 279 T CB 0.271 69.152 68.868 0.021 0.000 1.138 279 T HN 0.019 nan 8.240 nan 0.000 0.529 280 I N 2.672 123.245 120.570 0.004 0.000 2.845 280 I HA 0.083 4.256 4.170 0.005 0.000 0.296 280 I C 0.111 176.252 176.117 0.040 0.000 1.216 280 I CA 0.067 61.374 61.300 0.011 0.000 1.438 280 I CB 0.425 38.412 38.000 -0.022 0.000 1.342 280 I HN 0.271 nan 8.210 nan 0.000 0.577 281 N N 6.427 125.164 118.700 0.061 0.000 2.401 281 N HA 0.162 4.905 4.740 0.005 0.000 0.255 281 N C 0.260 175.799 175.510 0.048 0.000 1.110 281 N CA -0.439 52.634 53.050 0.038 0.000 0.949 281 N CB 0.475 38.961 38.487 -0.002 0.000 1.110 281 N HN 0.559 nan 8.380 nan 0.000 0.490 282 R N 1.850 122.374 120.500 0.040 0.000 2.391 282 R HA 0.035 4.378 4.340 0.005 0.000 0.249 282 R C -0.242 176.098 176.300 0.067 0.000 0.957 282 R CA 0.078 56.215 56.100 0.062 0.000 1.093 282 R CB 0.181 30.510 30.300 0.049 0.000 1.156 282 R HN 0.629 nan 8.270 nan 0.000 0.526 283 E N 1.048 121.271 120.200 0.039 0.000 2.200 283 E HA 0.042 4.395 4.350 0.005 0.000 0.283 283 E C -1.153 175.496 176.600 0.081 0.000 1.015 283 E CA -0.534 55.895 56.400 0.049 0.000 0.819 283 E CB 0.649 30.348 29.700 -0.002 0.000 1.081 283 E HN -0.064 nan 8.360 nan 0.000 0.397 284 F N 3.911 123.862 119.950 0.002 0.000 2.504 284 F HA 0.359 4.888 4.527 0.005 0.000 0.369 284 F C 1.174 176.978 175.800 0.007 0.000 1.082 284 F CA 1.435 59.450 58.000 0.024 0.000 1.216 284 F CB 0.785 39.800 39.000 0.025 0.000 1.108 284 F HN 0.706 nan 8.300 nan 0.000 0.554 285 G N 3.357 111.906 108.800 -0.419 0.000 2.184 285 G HA2 -0.269 3.694 3.960 0.005 0.000 0.206 285 G HA3 -0.269 3.694 3.960 0.005 0.000 0.206 285 G C 0.708 175.506 174.900 -0.170 0.000 0.995 285 G CA 0.247 45.206 45.100 -0.234 0.000 0.651 285 G HN 1.398 nan 8.290 nan 0.000 0.511 286 V N -2.518 117.251 119.914 -0.241 0.000 2.809 286 V HA 0.345 4.468 4.120 0.005 0.000 0.256 286 V C 1.080 176.889 176.094 -0.474 0.000 1.080 286 V CA 1.014 63.097 62.300 -0.362 0.000 1.102 286 V CB -0.741 30.796 31.823 -0.477 0.000 0.705 286 V HN 0.437 nan 8.190 nan 0.000 0.475 287 Y N 0.545 120.805 120.300 -0.067 0.000 2.409 287 Y HA 0.585 5.138 4.550 0.005 0.000 0.339 287 Y C -1.399 174.475 175.900 -0.044 0.000 1.033 287 Y CA -2.741 55.340 58.100 -0.032 0.000 1.094 287 Y CB 1.268 39.730 38.460 0.002 0.000 1.210 287 Y HN -0.138 nan 8.280 nan 0.000 0.456 288 P HA -0.152 nan 4.420 nan 0.000 0.218 288 P C 0.535 177.882 177.300 0.079 0.000 1.148 288 P CA 1.444 64.590 63.100 0.077 0.000 0.822 288 P CB 0.498 32.239 31.700 0.068 0.000 0.784 289 E N 0.065 120.334 120.200 0.115 0.000 2.160 289 E HA -0.176 4.176 4.350 0.005 0.000 0.195 289 E C 1.716 178.396 176.600 0.133 0.000 0.991 289 E CA 1.228 57.700 56.400 0.121 0.000 0.810 289 E CB -0.768 29.036 29.700 0.173 0.000 0.742 289 E HN 0.267 nan 8.360 nan 0.000 0.466 290 D N 0.256 120.682 120.400 0.043 0.000 2.106 290 D HA -0.212 4.431 4.640 0.005 0.000 0.191 290 D C 1.833 178.123 176.300 -0.017 0.000 0.997 290 D CA 1.405 55.304 54.000 -0.168 0.000 0.834 290 D CB -0.136 40.238 40.800 -0.710 0.000 0.956 290 D HN 0.281 nan 8.370 nan 0.000 0.448 291 E N -0.221 120.007 120.200 0.047 0.000 2.166 291 E HA -0.068 4.285 4.350 0.005 0.000 0.192 291 E C 2.034 178.785 176.600 0.252 0.000 0.967 291 E CA 0.681 57.264 56.400 0.306 0.000 0.840 291 E CB 0.216 30.099 29.700 0.306 0.000 0.795 291 E HN 0.225 nan 8.360 nan 0.000 0.470 292 S N 0.387 116.176 115.700 0.149 0.000 2.383 292 S HA -0.131 4.342 4.470 0.005 0.000 0.227 292 S C 1.609 176.261 174.600 0.087 0.000 1.026 292 S CA 1.335 59.596 58.200 0.102 0.000 0.981 292 S CB -0.606 62.633 63.200 0.064 0.000 0.818 292 S HN 0.273 nan 8.310 nan 0.000 0.472 293 N N 1.490 120.252 118.700 0.103 0.000 2.223 293 N HA 0.047 4.790 4.740 0.005 0.000 0.185 293 N C 1.703 177.275 175.510 0.103 0.000 1.016 293 N CA 1.408 54.491 53.050 0.056 0.000 0.863 293 N CB -0.361 38.180 38.487 0.089 0.000 0.983 293 N HN 0.392 nan 8.380 nan 0.000 0.429 294 L N 0.516 121.853 121.223 0.188 0.000 2.068 294 L HA -0.031 4.312 4.340 0.005 0.000 0.204 294 L C 2.322 179.203 176.870 0.018 0.000 1.076 294 L CA 0.874 55.822 54.840 0.180 0.000 0.753 294 L CB -0.329 41.946 42.059 0.360 0.000 0.910 294 L HN 0.104 nan 8.230 nan 0.000 0.439 295 R N 0.342 120.848 120.500 0.011 0.000 2.120 295 R HA -0.102 4.241 4.340 0.005 0.000 0.234 295 R C 2.402 178.655 176.300 -0.078 0.000 1.123 295 R CA 1.203 57.251 56.100 -0.087 0.000 0.975 295 R CB -0.448 29.846 30.300 -0.009 0.000 0.866 295 R HN 0.348 nan 8.270 nan 0.000 0.446 296 A N 0.798 123.598 122.820 -0.033 0.000 1.933 296 A HA -0.193 4.129 4.320 0.005 0.000 0.218 296 A C 1.903 179.436 177.584 -0.085 0.000 1.175 296 A CA 1.072 53.077 52.037 -0.053 0.000 0.628 296 A CB -0.515 18.473 19.000 -0.020 0.000 0.814 296 A HN 0.362 nan 8.150 nan 0.000 0.444 297 F N 0.420 120.211 119.950 -0.265 0.000 2.098 297 F HA -0.052 4.478 4.527 0.004 0.000 0.294 297 F C 1.914 177.612 175.800 -0.170 0.000 1.107 297 F CA 1.601 59.402 58.000 -0.332 0.000 1.234 297 F CB -0.253 38.252 39.000 -0.826 0.000 1.002 297 F HN 0.126 nan 8.300 nan 0.000 0.472 298 L N 0.670 121.820 121.223 -0.121 0.000 2.017 298 L HA -0.227 4.116 4.340 0.005 0.000 0.208 298 L C 2.621 179.319 176.870 -0.286 0.000 1.073 298 L CA 1.998 56.703 54.840 -0.225 0.000 0.745 298 L CB -1.166 40.717 42.059 -0.293 0.000 0.894 298 L HN 0.330 nan 8.230 nan 0.000 0.432 299 E N 0.248 120.299 120.200 -0.248 0.000 2.204 299 E HA -0.294 4.059 4.350 0.005 0.000 0.195 299 E C 1.879 178.298 176.600 -0.302 0.000 0.990 299 E CA 1.533 57.796 56.400 -0.228 0.000 0.821 299 E CB -0.115 29.483 29.700 -0.171 0.000 0.750 299 E HN 0.445 nan 8.360 nan 0.000 0.477 300 E N 0.090 120.031 120.200 -0.432 0.000 2.102 300 E HA -0.063 4.290 4.350 0.005 0.000 0.190 300 E C 1.026 177.128 176.600 -0.830 0.000 0.971 300 E CA 1.071 57.070 56.400 -0.669 0.000 0.821 300 E CB -0.080 29.099 29.700 -0.870 0.000 0.777 300 E HN 0.449 nan 8.360 nan 0.000 0.460 301 Y N -1.232 118.732 120.300 -0.559 0.000 2.535 301 Y HA 0.421 4.973 4.550 0.004 0.000 0.264 301 Y C 0.642 176.332 175.900 -0.351 0.000 1.087 301 Y CA 0.182 57.951 58.100 -0.553 0.000 1.285 301 Y CB 0.707 38.646 38.460 -0.868 0.000 1.200 301 Y HN -0.094 nan 8.280 nan 0.000 0.514 302 M N 1.418 120.901 119.600 -0.195 0.000 3.269 302 M HA 0.243 4.726 4.480 0.005 0.000 0.340 302 M C -2.227 174.012 176.300 -0.103 0.000 1.662 302 M CA -1.232 54.047 55.300 -0.035 0.000 0.547 302 M CB 1.484 34.083 32.600 -0.002 0.000 1.449 302 M HN -0.171 nan 8.290 nan 0.000 0.459 303 P HA -0.099 nan 4.420 nan 0.000 0.218 303 P C 1.362 178.620 177.300 -0.069 0.000 1.149 303 P CA 1.519 64.556 63.100 -0.105 0.000 0.817 303 P CB 0.078 31.721 31.700 -0.094 0.000 0.785 304 G N -0.118 108.715 108.800 0.054 0.000 2.598 304 G HA2 -0.009 3.954 3.960 0.005 0.000 0.215 304 G HA3 -0.009 3.954 3.960 0.005 0.000 0.215 304 G C 1.422 176.248 174.900 -0.124 0.000 1.131 304 G CA 0.627 45.799 45.100 0.120 0.000 0.785 304 G HN 0.407 nan 8.290 nan 0.000 0.539 305 A N -0.128 122.372 122.820 -0.533 0.000 2.348 305 A HA 0.258 4.581 4.320 0.005 0.000 0.224 305 A C 1.285 178.644 177.584 -0.374 0.000 1.227 305 A CA -0.272 51.336 52.037 -0.715 0.000 0.885 305 A CB -0.252 18.027 19.000 -1.203 0.000 0.933 305 A HN 0.367 nan 8.150 nan 0.000 0.506 306 N N 0.663 119.198 118.700 -0.275 0.000 2.623 306 N HA 0.175 4.918 4.740 0.005 0.000 0.263 306 N C 0.742 176.205 175.510 -0.079 0.000 1.218 306 N CA 0.061 52.967 53.050 -0.240 0.000 0.949 306 N CB -0.039 38.325 38.487 -0.205 0.000 1.270 306 N HN 0.424 nan 8.380 nan 0.000 0.507 307 G N -0.100 108.702 108.800 0.003 0.000 2.531 307 G HA2 0.096 4.059 3.960 0.005 0.000 0.253 307 G HA3 0.096 4.059 3.960 0.005 0.000 0.253 307 G C -0.288 174.719 174.900 0.178 0.000 1.439 307 G CA -0.450 44.694 45.100 0.074 0.000 1.056 307 G HN 0.347 nan 8.290 nan 0.000 0.555 308 E N -0.642 119.634 120.200 0.126 0.000 2.452 308 E HA 0.014 4.367 4.350 0.005 0.000 0.261 308 E C -0.378 176.293 176.600 0.119 0.000 0.987 308 E CA -0.233 56.234 56.400 0.111 0.000 0.926 308 E CB 0.962 30.694 29.700 0.054 0.000 0.934 308 E HN 0.212 nan 8.360 nan 0.000 0.452 309 L N 4.637 125.901 121.223 0.069 0.000 2.433 309 L HA -0.006 4.337 4.340 0.005 0.000 0.275 309 L C 0.795 177.570 176.870 -0.157 0.000 1.128 309 L CA 0.698 55.438 54.840 -0.165 0.000 0.875 309 L CB 0.361 42.350 42.059 -0.118 0.000 1.171 309 L HN 0.455 nan 8.230 nan 0.000 0.463 310 K N 4.982 125.255 120.400 -0.211 0.000 2.067 310 K HA 0.123 4.446 4.320 0.005 0.000 0.203 310 K C 0.031 176.488 176.600 -0.238 0.000 1.048 310 K CA 1.005 57.196 56.287 -0.159 0.000 0.954 310 K CB 0.163 32.601 32.500 -0.104 0.000 0.737 310 K HN 0.746 nan 8.250 nan 0.000 0.444 311 R N -1.506 118.770 120.500 -0.373 0.000 2.789 311 R HA 0.482 4.824 4.340 0.005 0.000 0.279 311 R C -1.147 174.726 176.300 -0.712 0.000 1.010 311 R CA -1.073 54.738 56.100 -0.481 0.000 0.855 311 R CB 0.731 30.730 30.300 -0.501 0.000 1.312 311 R HN 0.078 nan 8.270 nan 0.000 0.479 312 G N -0.625 107.706 108.800 -0.781 0.000 2.694 312 G HA2 0.758 4.720 3.960 0.005 0.000 0.290 312 G HA3 0.758 4.720 3.960 0.005 0.000 0.290 312 G C -1.699 173.041 174.900 -0.268 0.000 1.386 312 G CA -0.497 44.055 45.100 -0.913 0.000 0.872 312 G HN 0.695 nan 8.290 nan 0.000 0.475 313 A N -0.559 122.308 122.820 0.079 0.000 2.380 313 A HA 0.801 5.124 4.320 0.005 0.000 0.315 313 A C -1.072 176.683 177.584 0.284 0.000 1.101 313 A CA -0.619 51.535 52.037 0.194 0.000 0.771 313 A CB 2.083 21.208 19.000 0.209 0.000 1.287 313 A HN 1.212 nan 8.150 nan 0.000 0.436 314 V N 1.057 121.133 119.914 0.271 0.000 2.350 314 V HA 0.479 4.602 4.120 0.005 0.000 0.285 314 V C -0.187 176.029 176.094 0.203 0.000 1.014 314 V CA -0.506 61.926 62.300 0.221 0.000 0.831 314 V CB 0.606 32.544 31.823 0.192 0.000 1.000 314 V HN 1.078 nan 8.190 nan 0.000 0.433 315 C N 6.222 125.549 119.300 0.045 0.000 2.973 315 C HA 0.837 5.300 4.460 0.005 0.000 0.329 315 C C -0.422 174.564 174.990 -0.008 0.000 1.327 315 C CA -0.613 58.381 59.018 -0.040 0.000 1.632 315 C CB 1.999 29.604 27.740 -0.225 0.000 2.098 315 C HN 0.885 nan 8.230 nan 0.000 0.469 316 M N 2.793 122.416 119.600 0.039 0.000 2.395 316 M HA 0.472 4.954 4.480 0.005 0.000 0.307 316 M C -1.563 174.863 176.300 0.209 0.000 1.091 316 M CA -0.365 54.961 55.300 0.043 0.000 0.919 316 M CB 1.809 34.421 32.600 0.021 0.000 1.662 316 M HN 0.575 nan 8.290 nan 0.000 0.440 317 Y N 0.425 120.765 120.300 0.068 0.000 2.403 317 Y HA 0.551 5.104 4.550 0.005 0.000 0.323 317 Y C 0.384 176.363 175.900 0.132 0.000 1.226 317 Y CA -1.504 56.652 58.100 0.093 0.000 1.235 317 Y CB 1.494 39.975 38.460 0.035 0.000 1.248 317 Y HN 0.469 nan 8.280 nan 0.000 0.489 318 T N 3.289 118.025 114.554 0.303 0.000 2.892 318 T HA 0.374 4.727 4.350 0.005 0.000 0.311 318 T C -0.452 174.371 174.700 0.204 0.000 1.033 318 T CA -0.993 61.240 62.100 0.220 0.000 0.991 318 T CB 0.355 69.319 68.868 0.159 0.000 0.981 318 T HN 0.301 nan 8.240 nan 0.000 0.457 319 K N 2.680 123.225 120.400 0.242 0.000 2.156 319 K HA 0.541 4.863 4.320 0.005 0.000 0.271 319 K C 0.758 177.436 176.600 0.130 0.000 0.995 319 K CA -0.735 55.662 56.287 0.182 0.000 0.890 319 K CB 1.226 33.844 32.500 0.197 0.000 1.073 319 K HN 0.664 nan 8.250 nan 0.000 0.454 320 T N -0.767 113.844 114.554 0.096 0.000 2.847 320 T HA 0.224 4.577 4.350 0.005 0.000 0.279 320 T C 1.538 176.273 174.700 0.058 0.000 0.984 320 T CA -0.809 61.333 62.100 0.071 0.000 0.988 320 T CB 0.588 69.500 68.868 0.074 0.000 1.040 320 T HN 0.438 nan 8.240 nan 0.000 0.528 321 L N 0.679 121.930 121.223 0.047 0.000 2.131 321 L HA -0.034 4.309 4.340 0.005 0.000 0.210 321 L C 2.028 178.907 176.870 0.015 0.000 1.092 321 L CA 1.613 56.472 54.840 0.033 0.000 0.759 321 L CB -0.539 41.538 42.059 0.030 0.000 0.903 321 L HN 0.827 nan 8.230 nan 0.000 0.435 322 D N -1.758 118.654 120.400 0.021 0.000 2.369 322 D HA -0.066 4.577 4.640 0.005 0.000 0.211 322 D C 0.561 176.754 176.300 -0.179 0.000 1.077 322 D CA -0.072 53.918 54.000 -0.017 0.000 0.842 322 D CB -0.029 40.834 40.800 0.105 0.000 0.947 322 D HN 0.265 nan 8.370 nan 0.000 0.509 323 E N -0.545 119.607 120.200 -0.081 0.000 3.170 323 E HA -0.208 4.145 4.350 0.005 0.000 0.284 323 E C -0.385 176.218 176.600 0.004 0.000 0.967 323 E CA 0.692 57.064 56.400 -0.048 0.000 0.919 323 E CB -1.446 28.185 29.700 -0.115 0.000 1.469 323 E HN 0.588 nan 8.360 nan 0.000 0.444 324 H N -0.619 118.575 119.070 0.206 0.000 2.483 324 H HA 0.309 4.868 4.556 0.005 0.000 0.338 324 H C 0.777 176.240 175.328 0.224 0.000 1.152 324 H CA -0.424 55.756 56.048 0.220 0.000 1.264 324 H CB 0.426 30.285 29.762 0.162 0.000 1.510 324 H HN -0.145 nan 8.280 nan 0.000 0.530 325 F N 0.541 120.648 119.950 0.262 0.000 2.440 325 F HA 0.178 4.708 4.527 0.005 0.000 0.323 325 F C 1.053 176.745 175.800 -0.179 0.000 1.192 325 F CA -0.548 57.250 58.000 -0.337 0.000 1.252 325 F CB -0.013 38.406 39.000 -0.969 0.000 1.214 325 F HN 0.241 nan 8.300 nan 0.000 0.578 326 I N 2.942 123.397 120.570 -0.191 0.000 2.354 326 I HA 0.358 4.531 4.170 0.005 0.000 0.286 326 I C -0.778 175.244 176.117 -0.159 0.000 1.007 326 I CA -0.069 61.173 61.300 -0.096 0.000 1.167 326 I CB 0.806 38.752 38.000 -0.091 0.000 1.320 326 I HN 0.296 nan 8.210 nan 0.000 0.458 327 I N 5.810 126.363 120.570 -0.028 0.000 2.503 327 I HA 0.469 4.641 4.170 0.005 0.000 0.282 327 I C -1.094 175.045 176.117 0.037 0.000 1.059 327 I CA -0.188 61.102 61.300 -0.017 0.000 1.081 327 I CB 1.417 39.389 38.000 -0.047 0.000 1.210 327 I HN 0.485 nan 8.210 nan 0.000 0.450 328 D N 4.555 124.965 120.400 0.016 0.000 2.710 328 D HA 0.433 5.075 4.640 0.005 0.000 0.276 328 D C -1.082 175.230 176.300 0.020 0.000 1.267 328 D CA -0.426 53.587 54.000 0.020 0.000 0.772 328 D CB 1.987 42.794 40.800 0.012 0.000 1.299 328 D HN 0.192 nan 8.370 nan 0.000 0.421 329 L N 1.558 122.799 121.223 0.029 0.000 2.452 329 L HA 0.209 4.552 4.340 0.005 0.000 0.267 329 L C 0.965 177.877 176.870 0.070 0.000 1.188 329 L CA -0.508 54.365 54.840 0.055 0.000 0.821 329 L CB 0.426 42.518 42.059 0.055 0.000 1.102 329 L HN 0.421 nan 8.230 nan 0.000 0.470 330 H N 4.805 123.882 119.070 0.011 0.000 2.964 330 H HA 0.019 4.578 4.556 0.005 0.000 0.328 330 H C -1.692 173.630 175.328 -0.011 0.000 1.030 330 H CA -1.428 54.628 56.048 0.014 0.000 1.445 330 H CB 1.352 31.155 29.762 0.068 0.000 1.449 330 H HN 0.339 nan 8.280 nan 0.000 0.581 331 P HA -0.112 nan 4.420 nan 0.000 0.221 331 P C 0.388 177.732 177.300 0.073 0.000 1.145 331 P CA 1.268 64.391 63.100 0.039 0.000 0.795 331 P CB 0.393 32.066 31.700 -0.045 0.000 0.775 332 E N -1.880 118.441 120.200 0.201 0.000 2.431 332 E HA 0.035 4.388 4.350 0.005 0.000 0.200 332 E C 0.176 176.442 176.600 -0.558 0.000 0.995 332 E CA 0.194 56.451 56.400 -0.238 0.000 0.915 332 E CB 0.155 29.596 29.700 -0.432 0.000 0.930 332 E HN 0.457 nan 8.360 nan 0.000 0.496 333 H N 0.262 119.334 119.070 0.002 0.000 3.092 333 H HA 0.117 4.675 4.556 0.005 0.000 0.308 333 H C 0.596 175.923 175.328 -0.000 0.000 1.047 333 H CA -0.298 55.698 56.048 -0.086 0.000 1.466 333 H CB 1.568 31.163 29.762 -0.278 0.000 1.597 333 H HN 0.026 nan 8.280 nan 0.000 0.512 334 S N 1.922 117.679 115.700 0.095 0.000 2.474 334 S HA -0.180 4.293 4.470 0.005 0.000 0.235 334 S C 1.223 175.862 174.600 0.065 0.000 0.997 334 S CA 0.989 59.231 58.200 0.070 0.000 0.949 334 S CB -0.128 63.098 63.200 0.044 0.000 0.766 334 S HN 0.615 nan 8.310 nan 0.000 0.517 335 N N 0.962 119.703 118.700 0.069 0.000 2.314 335 N HA 0.116 4.859 4.740 0.005 0.000 0.200 335 N C -0.420 175.108 175.510 0.030 0.000 1.135 335 N CA -0.146 52.930 53.050 0.044 0.000 0.835 335 N CB 0.024 38.533 38.487 0.036 0.000 0.989 335 N HN 0.343 nan 8.380 nan 0.000 0.478 336 V N 0.913 120.858 119.914 0.052 0.000 2.444 336 V HA 0.392 4.515 4.120 0.005 0.000 0.294 336 V C -0.474 175.660 176.094 0.068 0.000 1.022 336 V CA -0.946 61.377 62.300 0.038 0.000 0.850 336 V CB 2.016 33.847 31.823 0.014 0.000 0.992 336 V HN -0.086 nan 8.190 nan 0.000 0.426 337 V N 5.802 125.737 119.914 0.034 0.000 2.435 337 V HA 0.547 4.670 4.120 0.005 0.000 0.290 337 V C -0.316 175.790 176.094 0.019 0.000 1.030 337 V CA -0.597 61.721 62.300 0.029 0.000 0.881 337 V CB 1.896 33.728 31.823 0.014 0.000 0.983 337 V HN 0.575 nan 8.190 nan 0.000 0.445 338 I N 3.653 124.233 120.570 0.017 0.000 2.404 338 I HA 0.717 4.890 4.170 0.005 0.000 0.293 338 I C 0.224 176.346 176.117 0.009 0.000 0.992 338 I CA -0.556 60.747 61.300 0.005 0.000 1.149 338 I CB 1.588 39.576 38.000 -0.021 0.000 1.315 338 I HN 0.729 nan 8.210 nan 0.000 0.446 339 A N 5.392 128.237 122.820 0.042 0.000 2.363 339 A HA 0.905 5.228 4.320 0.005 0.000 0.296 339 A C -0.479 177.185 177.584 0.133 0.000 1.237 339 A CA -0.350 51.748 52.037 0.101 0.000 0.773 339 A CB 1.137 20.255 19.000 0.198 0.000 1.153 339 A HN 0.901 nan 8.150 nan 0.000 0.473 340 A N 0.978 123.716 122.820 -0.137 0.000 2.609 340 A HA 0.833 5.156 4.320 0.005 0.000 0.291 340 A C 0.597 177.939 177.584 -0.403 0.000 1.096 340 A CA -0.019 51.947 52.037 -0.120 0.000 0.684 340 A CB 0.593 19.574 19.000 -0.031 0.000 1.282 340 A HN 2.609 nan 8.150 nan 0.000 0.412 341 G N -0.740 107.973 108.800 -0.146 0.000 2.298 341 G HA2 -0.202 3.761 3.960 0.005 0.000 0.287 341 G HA3 -0.202 3.761 3.960 0.005 0.000 0.287 341 G C 0.176 174.986 174.900 -0.150 0.000 1.075 341 G CA 0.613 45.659 45.100 -0.089 0.000 0.960 341 G HN 0.991 nan 8.290 nan 0.000 0.502 342 F N 0.833 120.762 119.950 -0.035 0.000 2.699 342 F HA 0.162 4.692 4.527 0.005 0.000 0.298 342 F C 2.040 177.859 175.800 0.032 0.000 1.154 342 F CA 1.070 58.945 58.000 -0.208 0.000 1.457 342 F CB 0.188 38.874 39.000 -0.523 0.000 1.106 342 F HN 0.378 nan 8.300 nan 0.000 0.585 343 S N -0.018 115.800 115.700 0.198 0.000 3.587 343 S HA -0.181 4.292 4.470 0.005 0.000 0.337 343 S C 1.447 176.063 174.600 0.028 0.000 1.119 343 S CA 0.577 58.883 58.200 0.176 0.000 0.976 343 S CB -1.906 61.464 63.200 0.283 0.000 0.922 343 S HN 1.069 nan 8.310 nan 0.000 0.503 344 G N 0.579 109.229 108.800 -0.250 0.000 2.148 344 G HA2 -0.315 3.647 3.960 0.005 0.000 0.254 344 G HA3 -0.315 3.647 3.960 0.005 0.000 0.254 344 G C -0.131 174.653 174.900 -0.193 0.000 0.981 344 G CA 1.033 45.556 45.100 -0.961 0.000 0.670 344 G HN 1.667 nan 8.290 nan 0.000 0.528 345 H N -4.095 115.001 119.070 0.043 0.000 2.904 345 H HA 0.520 5.079 4.556 0.005 0.000 0.242 345 H C 1.549 177.174 175.328 0.495 0.000 1.193 345 H CA 0.487 56.683 56.048 0.246 0.000 0.946 345 H CB 0.195 30.146 29.762 0.315 0.000 2.135 345 H HN 0.305 nan 8.280 nan 0.000 0.652 346 G N -0.059 108.810 108.800 0.115 0.000 2.662 346 G HA2 -0.121 3.842 3.960 0.005 0.000 0.212 346 G HA3 -0.121 3.842 3.960 0.005 0.000 0.212 346 G C 1.008 175.881 174.900 -0.045 0.000 1.141 346 G CA 0.057 45.093 45.100 -0.107 0.000 0.797 346 G HN 0.375 nan 8.290 nan 0.000 0.531 347 F N 2.749 122.662 119.950 -0.061 0.000 2.134 347 F HA -0.095 4.435 4.527 0.004 0.000 0.299 347 F C 2.855 178.669 175.800 0.023 0.000 1.097 347 F CA 2.003 59.968 58.000 -0.059 0.000 1.264 347 F CB 0.098 39.055 39.000 -0.073 0.000 1.001 347 F HN 0.216 nan 8.300 nan 0.000 0.479 348 K N -0.805 119.637 120.400 0.070 0.000 2.218 348 K HA -0.225 4.098 4.320 0.005 0.000 0.205 348 K C 1.502 178.058 176.600 -0.073 0.000 1.046 348 K CA 2.028 58.292 56.287 -0.039 0.000 0.933 348 K CB -1.038 31.298 32.500 -0.274 0.000 0.728 348 K HN 0.313 nan 8.250 nan 0.000 0.454 349 F N 2.133 122.105 119.950 0.036 0.000 2.765 349 F HA 0.090 4.620 4.527 0.005 0.000 0.302 349 F C 2.364 178.024 175.800 -0.234 0.000 1.111 349 F CA 0.410 58.374 58.000 -0.061 0.000 1.359 349 F CB 0.161 39.158 39.000 -0.004 0.000 1.097 349 F HN 0.138 nan 8.300 nan 0.000 0.577 350 S N -0.314 115.287 115.700 -0.166 0.000 2.382 350 S HA -0.223 4.249 4.470 0.005 0.000 0.228 350 S C 2.262 176.659 174.600 -0.340 0.000 1.027 350 S CA 1.299 59.288 58.200 -0.351 0.000 0.991 350 S CB -1.060 61.790 63.200 -0.583 0.000 0.823 350 S HN 0.424 nan 8.310 nan 0.000 0.469 351 S N 2.309 117.684 115.700 -0.543 0.000 2.356 351 S HA 0.023 4.496 4.470 0.005 0.000 0.223 351 S C 2.156 176.485 174.600 -0.452 0.000 1.032 351 S CA 1.038 58.793 58.200 -0.742 0.000 1.005 351 S CB -1.669 60.557 63.200 -1.623 0.000 0.867 351 S HN 0.662 nan 8.310 nan 0.000 0.449 352 G N 1.191 109.769 108.800 -0.369 0.000 2.408 352 G HA2 -0.077 3.886 3.960 0.005 0.000 0.217 352 G HA3 -0.077 3.886 3.960 0.005 0.000 0.217 352 G C 1.448 176.167 174.900 -0.301 0.000 1.150 352 G CA 0.893 45.836 45.100 -0.262 0.000 0.776 352 G HN 0.475 nan 8.290 nan 0.000 0.542 353 V N 1.606 121.371 119.914 -0.249 0.000 2.407 353 V HA -0.063 4.060 4.120 0.005 0.000 0.248 353 V C 3.142 179.103 176.094 -0.221 0.000 1.055 353 V CA 1.846 64.007 62.300 -0.233 0.000 1.049 353 V CB -0.995 30.691 31.823 -0.230 0.000 0.662 353 V HN 0.428 nan 8.190 nan 0.000 0.455 354 G N -0.464 108.185 108.800 -0.251 0.000 2.469 354 G HA2 -0.341 3.622 3.960 0.005 0.000 0.219 354 G HA3 -0.341 3.622 3.960 0.005 0.000 0.219 354 G C 1.516 176.309 174.900 -0.179 0.000 1.150 354 G CA 1.145 46.105 45.100 -0.234 0.000 0.763 354 G HN 0.588 nan 8.290 nan 0.000 0.561 355 E N -0.163 119.932 120.200 -0.175 0.000 2.031 355 E HA -0.118 4.235 4.350 0.005 0.000 0.193 355 E C 2.682 179.232 176.600 -0.085 0.000 0.994 355 E CA 1.290 57.629 56.400 -0.102 0.000 0.800 355 E CB -0.152 29.519 29.700 -0.048 0.000 0.752 355 E HN 0.229 nan 8.360 nan 0.000 0.447 356 V N 1.404 121.218 119.914 -0.165 0.000 2.287 356 V HA -0.294 3.829 4.120 0.005 0.000 0.248 356 V C 2.488 178.548 176.094 -0.057 0.000 1.053 356 V CA 1.743 63.976 62.300 -0.110 0.000 1.027 356 V CB -0.505 31.206 31.823 -0.186 0.000 0.646 356 V HN 0.357 nan 8.190 nan 0.000 0.447 357 L N 0.738 121.914 121.223 -0.078 0.000 2.046 357 L HA -0.166 4.177 4.340 0.005 0.000 0.208 357 L C 2.768 179.612 176.870 -0.044 0.000 1.077 357 L CA 1.870 56.678 54.840 -0.053 0.000 0.747 357 L CB -0.827 41.194 42.059 -0.064 0.000 0.896 357 L HN 0.579 nan 8.230 nan 0.000 0.432 358 S N -0.570 115.095 115.700 -0.059 0.000 2.368 358 S HA -0.248 4.224 4.470 0.005 0.000 0.225 358 S C 1.889 176.472 174.600 -0.028 0.000 1.030 358 S CA 1.083 59.252 58.200 -0.052 0.000 0.999 358 S CB -0.375 62.782 63.200 -0.071 0.000 0.844 358 S HN 0.477 nan 8.310 nan 0.000 0.459 359 Q N 0.822 120.613 119.800 -0.015 0.000 2.046 359 Q HA 0.096 4.439 4.340 0.005 0.000 0.200 359 Q C 2.387 178.391 176.000 0.006 0.000 0.975 359 Q CA 1.497 57.302 55.803 0.003 0.000 0.836 359 Q CB -0.437 28.319 28.738 0.030 0.000 0.896 359 Q HN 0.534 nan 8.270 nan 0.000 0.428 360 L N 0.175 121.402 121.223 0.006 0.000 2.046 360 L HA -0.199 4.144 4.340 0.005 0.000 0.208 360 L C 2.513 179.388 176.870 0.009 0.000 1.077 360 L CA 1.020 55.867 54.840 0.011 0.000 0.747 360 L CB -0.583 41.483 42.059 0.011 0.000 0.896 360 L HN 0.232 nan 8.230 nan 0.000 0.432 361 A N -0.075 122.745 122.820 0.000 0.000 1.902 361 A HA -0.142 4.181 4.320 0.005 0.000 0.217 361 A C 2.194 179.781 177.584 0.004 0.000 1.181 361 A CA 1.450 53.488 52.037 0.001 0.000 0.623 361 A CB -0.554 18.440 19.000 -0.009 0.000 0.818 361 A HN 0.387 nan 8.150 nan 0.000 0.443 362 L N -0.993 120.230 121.223 -0.000 0.000 2.209 362 L HA -0.017 4.326 4.340 0.005 0.000 0.207 362 L C 2.415 179.289 176.870 0.006 0.000 1.094 362 L CA 1.614 56.455 54.840 0.002 0.000 0.790 362 L CB -0.148 41.908 42.059 -0.006 0.000 0.932 362 L HN 0.641 nan 8.230 nan 0.000 0.447 363 T N -5.837 108.721 114.554 0.007 0.000 2.986 363 T HA 0.270 4.623 4.350 0.005 0.000 0.264 363 T C 1.396 176.103 174.700 0.012 0.000 0.964 363 T CA 0.497 62.602 62.100 0.009 0.000 0.895 363 T CB 1.022 69.894 68.868 0.006 0.000 1.163 363 T HN 0.303 nan 8.240 nan 0.000 0.517 364 G N 1.522 110.331 108.800 0.014 0.000 2.184 364 G HA2 -0.242 3.721 3.960 0.005 0.000 0.264 364 G HA3 -0.242 3.721 3.960 0.005 0.000 0.264 364 G C -0.088 174.822 174.900 0.017 0.000 0.975 364 G CA 0.654 45.764 45.100 0.018 0.000 0.642 364 G HN 0.765 nan 8.290 nan 0.000 0.536 365 K N -1.149 119.260 120.400 0.016 0.000 2.509 365 K HA 0.734 5.056 4.320 0.005 0.000 0.266 365 K C -0.882 175.734 176.600 0.027 0.000 0.987 365 K CA -0.308 55.990 56.287 0.018 0.000 0.868 365 K CB 2.235 34.742 32.500 0.012 0.000 1.421 365 K HN 0.150 nan 8.250 nan 0.000 0.444 366 T N -0.462 114.115 114.554 0.038 0.000 2.903 366 T HA 0.128 4.481 4.350 0.005 0.000 0.299 366 T C 0.315 175.050 174.700 0.058 0.000 1.093 366 T CA -0.592 61.549 62.100 0.068 0.000 1.002 366 T CB 1.394 70.325 68.868 0.105 0.000 1.127 366 T HN 0.746 nan 8.240 nan 0.000 0.488 367 E N 1.488 121.715 120.200 0.046 0.000 2.274 367 E HA -0.048 4.305 4.350 0.005 0.000 0.194 367 E C -0.137 176.412 176.600 -0.084 0.000 0.996 367 E CA 0.640 57.014 56.400 -0.043 0.000 0.840 367 E CB -0.264 29.373 29.700 -0.105 0.000 0.772 367 E HN 0.675 nan 8.360 nan 0.000 0.491 368 H N 1.003 120.071 119.070 -0.005 0.000 2.615 368 H HA 0.120 4.679 4.556 0.005 0.000 0.363 368 H C -0.494 174.831 175.328 -0.005 0.000 1.148 368 H CA -0.062 55.986 56.048 0.001 0.000 1.401 368 H CB 0.734 30.505 29.762 0.015 0.000 1.461 368 H HN 0.005 nan 8.280 nan 0.000 0.588 369 D N 2.515 122.975 120.400 0.100 0.000 2.352 369 D HA 0.040 4.683 4.640 0.005 0.000 0.245 369 D C 0.304 176.605 176.300 0.003 0.000 1.224 369 D CA -0.202 53.807 54.000 0.016 0.000 0.879 369 D CB 0.116 40.896 40.800 -0.033 0.000 1.057 369 D HN 0.614 nan 8.370 nan 0.000 0.491 370 I N 0.862 121.434 120.570 0.003 0.000 3.833 370 I HA 0.147 4.320 4.170 0.005 0.000 0.328 370 I C 1.424 177.461 176.117 -0.133 0.000 1.554 370 I CA -0.495 60.831 61.300 0.043 0.000 1.116 370 I CB 0.273 38.404 38.000 0.218 0.000 1.182 370 I HN 0.122 nan 8.210 nan 0.000 0.459 371 S N 2.723 118.296 115.700 -0.212 0.000 2.383 371 S HA -0.219 4.254 4.470 0.005 0.000 0.229 371 S C 1.900 176.310 174.600 -0.317 0.000 1.030 371 S CA 1.562 59.637 58.200 -0.209 0.000 1.002 371 S CB -0.872 62.222 63.200 -0.177 0.000 0.829 371 S HN 0.785 nan 8.310 nan 0.000 0.467 372 I N -2.850 117.364 120.570 -0.594 0.000 3.291 372 I HA 0.243 4.416 4.170 0.005 0.000 0.279 372 I C 0.713 176.446 176.117 -0.640 0.000 1.294 372 I CA 0.565 61.445 61.300 -0.699 0.000 1.428 372 I CB -0.515 36.919 38.000 -0.943 0.000 1.070 372 I HN 0.057 nan 8.210 nan 0.000 0.478 373 F N 0.978 120.807 119.950 -0.201 0.000 2.641 373 F HA 0.336 4.866 4.527 0.004 0.000 0.302 373 F C 1.446 177.192 175.800 -0.091 0.000 1.098 373 F CA -0.902 57.015 58.000 -0.138 0.000 1.318 373 F CB -0.760 38.165 39.000 -0.125 0.000 1.035 373 F HN -0.043 nan 8.300 nan 0.000 0.551 374 S N 1.202 116.911 115.700 0.016 0.000 2.552 374 S HA 0.013 4.486 4.470 0.005 0.000 0.289 374 S C 1.544 176.146 174.600 0.004 0.000 1.304 374 S CA -0.306 57.895 58.200 -0.000 0.000 1.063 374 S CB 0.282 63.459 63.200 -0.039 0.000 0.848 374 S HN 0.448 nan 8.310 nan 0.000 0.499 375 I N 4.191 124.756 120.570 -0.008 0.000 3.001 375 I HA -0.075 4.097 4.170 0.005 0.000 0.268 375 I C 0.960 177.056 176.117 -0.035 0.000 1.267 375 I CA 1.022 62.305 61.300 -0.028 0.000 1.472 375 I CB -0.111 37.855 38.000 -0.056 0.000 1.089 375 I HN 0.720 nan 8.210 nan 0.000 0.468 376 N N 0.423 119.105 118.700 -0.030 0.000 2.236 376 N HA 0.042 4.785 4.740 0.005 0.000 0.196 376 N C 0.042 175.537 175.510 -0.024 0.000 1.114 376 N CA -0.343 52.689 53.050 -0.030 0.000 0.859 376 N CB 0.155 38.624 38.487 -0.030 0.000 0.982 376 N HN 0.293 nan 8.380 nan 0.000 0.493 377 R N 1.590 122.078 120.500 -0.021 0.000 2.590 377 R HA 0.140 4.483 4.340 0.005 0.000 0.274 377 R C -1.739 174.555 176.300 -0.009 0.000 1.061 377 R CA -0.944 55.144 56.100 -0.020 0.000 1.081 377 R CB 0.025 30.311 30.300 -0.024 0.000 0.984 377 R HN -0.043 nan 8.270 nan 0.000 0.448 378 P HA -0.138 nan 4.420 nan 0.000 0.221 378 P C 0.938 178.241 177.300 0.006 0.000 1.150 378 P CA 1.488 64.586 63.100 -0.003 0.000 0.800 378 P CB 0.037 31.734 31.700 -0.005 0.000 0.787 379 A N -0.620 122.209 122.820 0.014 0.000 2.172 379 A HA -0.074 4.249 4.320 0.005 0.000 0.216 379 A C 2.053 179.656 177.584 0.032 0.000 1.154 379 A CA 0.694 52.748 52.037 0.028 0.000 0.701 379 A CB -1.263 17.765 19.000 0.047 0.000 0.789 379 A HN 0.087 nan 8.150 nan 0.000 0.465 380 L N -0.695 120.543 121.223 0.026 0.000 2.156 380 L HA 0.028 4.371 4.340 0.005 0.000 0.208 380 L C 1.165 178.044 176.870 0.015 0.000 1.095 380 L CA 1.682 56.537 54.840 0.024 0.000 0.770 380 L CB -0.843 41.225 42.059 0.015 0.000 0.914 380 L HN 0.646 nan 8.230 nan 0.000 0.439 381 K N 0.000 120.406 120.400 0.010 0.000 2.780 381 K HA 0.000 4.323 4.320 0.005 0.000 0.191 381 K CA 0.000 56.291 56.287 0.006 0.000 0.838 381 K CB 0.000 32.506 32.500 0.009 0.000 1.064 381 K HN 0.000 nan 8.250 nan 0.000 0.543