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 1l9e_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 GCGLKLGYHT FGQKIDPDTI NREFGVYPED ESNLRAFLEE DATA SEQUENCE YMPGANGELK RGAVCMYTKT LDEHFIIDLH PEHSNVVIAA GFSGHGFKFS DATA SEQUENCE SGVGEVLSQL ALTGKTEHDI SIFSINRPAL KESLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 1 S CB 0.000 63.313 63.200 0.189 0.000 0.593 2 T N 0.084 114.701 114.554 0.106 0.000 2.676 2 T HA 0.440 4.793 4.350 0.005 0.000 0.299 2 T C -2.254 172.495 174.700 0.082 0.000 1.657 2 T CA -0.343 61.778 62.100 0.034 0.000 0.985 2 T CB 0.702 69.528 68.868 -0.068 0.000 1.926 2 T HN 0.214 nan 8.240 nan 0.000 0.456 3 H N -0.498 118.481 119.070 -0.151 0.000 2.472 3 H HA 0.746 5.305 4.556 0.005 0.000 0.335 3 H C -1.198 173.931 175.328 -0.332 0.000 1.136 3 H CA -0.136 55.851 56.048 -0.102 0.000 1.264 3 H CB 0.524 30.248 29.762 -0.063 0.000 1.486 3 H HN 0.388 nan 8.280 nan 0.000 0.517 4 F N 1.065 120.777 119.950 -0.396 0.000 2.620 4 F HA 0.173 4.703 4.527 0.005 0.000 0.320 4 F C 0.986 176.589 175.800 -0.328 0.000 1.069 4 F CA -0.750 57.109 58.000 -0.235 0.000 0.953 4 F CB 1.821 40.733 39.000 -0.146 0.000 1.322 4 F HN 0.545 nan 8.300 nan 0.000 0.479 5 D N 0.237 120.677 120.400 0.067 0.000 2.103 5 D HA 0.050 4.693 4.640 0.005 0.000 0.199 5 D C -0.053 176.252 176.300 0.008 0.000 0.978 5 D CA 1.602 55.617 54.000 0.024 0.000 0.829 5 D CB 0.322 41.150 40.800 0.046 0.000 0.981 5 D HN 0.025 nan 8.370 nan 0.000 0.464 6 V N 0.834 120.764 119.914 0.026 0.000 2.888 6 V HA 0.383 4.506 4.120 0.005 0.000 0.309 6 V C -0.414 175.642 176.094 -0.064 0.000 1.114 6 V CA -0.762 61.529 62.300 -0.015 0.000 0.940 6 V CB 2.970 34.779 31.823 -0.023 0.000 1.021 6 V HN -0.111 nan 8.190 nan 0.000 0.426 7 I N 3.412 123.939 120.570 -0.073 0.000 2.433 7 I HA 0.554 4.727 4.170 0.005 0.000 0.292 7 I C -0.881 175.184 176.117 -0.086 0.000 1.001 7 I CA -0.918 60.303 61.300 -0.131 0.000 1.119 7 I CB 2.241 40.187 38.000 -0.089 0.000 1.289 7 I HN 0.286 nan 8.210 nan 0.000 0.438 8 V N 7.093 126.937 119.914 -0.115 0.000 2.384 8 V HA 0.307 4.430 4.120 0.005 0.000 0.287 8 V C -0.088 175.973 176.094 -0.055 0.000 1.020 8 V CA -0.692 61.567 62.300 -0.068 0.000 0.850 8 V CB 1.815 33.590 31.823 -0.080 0.000 0.987 8 V HN 0.367 nan 8.190 nan 0.000 0.436 9 V N 4.235 124.155 119.914 0.009 0.000 2.333 9 V HA 0.791 4.914 4.120 0.005 0.000 0.274 9 V C 0.697 176.819 176.094 0.047 0.000 1.028 9 V CA 0.373 62.697 62.300 0.039 0.000 0.851 9 V CB 0.758 32.682 31.823 0.169 0.000 1.000 9 V HN 1.250 nan 8.190 nan 0.000 0.456 10 G N 4.461 113.269 108.800 0.013 0.000 2.826 10 G HA2 0.173 4.136 3.960 0.005 0.000 0.623 10 G HA3 0.173 4.136 3.960 0.005 0.000 0.623 10 G C -0.097 174.828 174.900 0.042 0.000 1.127 10 G CA -0.318 44.813 45.100 0.051 0.000 1.165 10 G HN 1.432 nan 8.290 nan 0.000 0.504 11 A N 1.506 124.344 122.820 0.030 0.000 3.260 11 A HA 0.774 5.097 4.320 0.005 0.000 0.268 11 A C 1.361 178.962 177.584 0.029 0.000 1.491 11 A CA 1.129 53.170 52.037 0.008 0.000 1.181 11 A CB -0.197 18.789 19.000 -0.023 0.000 1.137 11 A HN 1.891 nan 8.150 nan 0.000 0.642 12 G N -0.375 108.458 108.800 0.055 0.000 3.075 12 G HA2 0.359 4.322 3.960 0.005 0.000 0.156 12 G HA3 0.359 4.322 3.960 0.005 0.000 0.156 12 G C 1.207 176.087 174.900 -0.035 0.000 1.403 12 G CA 0.627 45.747 45.100 0.033 0.000 1.033 12 G HN 0.320 nan 8.290 nan 0.000 0.589 13 S N 0.106 115.829 115.700 0.037 0.000 2.359 13 S HA -0.177 4.296 4.470 0.005 0.000 0.222 13 S C 2.471 176.968 174.600 -0.173 0.000 1.038 13 S CA 1.916 60.109 58.200 -0.011 0.000 1.051 13 S CB -0.297 62.926 63.200 0.038 0.000 0.944 13 S HN 0.337 nan 8.310 nan 0.000 0.433 14 M N 0.839 120.311 119.600 -0.213 0.000 2.216 14 M HA 0.127 4.610 4.480 0.005 0.000 0.264 14 M C 2.612 178.816 176.300 -0.159 0.000 1.080 14 M CA 1.420 56.568 55.300 -0.254 0.000 1.153 14 M CB -2.224 30.204 32.600 -0.286 0.000 1.356 14 M HN 0.429 nan 8.290 nan 0.000 0.432 15 G N 0.249 108.997 108.800 -0.086 0.000 2.446 15 G HA2 -0.253 3.710 3.960 0.005 0.000 0.217 15 G HA3 -0.253 3.710 3.960 0.005 0.000 0.217 15 G C 1.595 176.441 174.900 -0.090 0.000 1.168 15 G CA 1.091 46.151 45.100 -0.067 0.000 0.771 15 G HN 0.329 nan 8.290 nan 0.000 0.551 16 M N 1.294 120.847 119.600 -0.078 0.000 2.229 16 M HA 0.233 4.716 4.480 0.005 0.000 0.264 16 M C 2.637 178.828 176.300 -0.182 0.000 1.063 16 M CA 1.343 56.604 55.300 -0.065 0.000 1.114 16 M CB -0.334 32.270 32.600 0.007 0.000 1.387 16 M HN 0.241 nan 8.290 nan 0.000 0.420 17 A N -0.578 122.051 122.820 -0.317 0.000 1.898 17 A HA 0.081 4.404 4.320 0.005 0.000 0.216 17 A C 2.323 179.660 177.584 -0.411 0.000 1.181 17 A CA 1.759 53.372 52.037 -0.707 0.000 0.620 17 A CB -1.278 17.378 19.000 -0.574 0.000 0.819 17 A HN 0.563 nan 8.150 nan 0.000 0.442 18 A N -0.414 122.257 122.820 -0.250 0.000 1.933 18 A HA 0.140 4.463 4.320 0.005 0.000 0.218 18 A C 2.385 179.886 177.584 -0.138 0.000 1.175 18 A CA 1.841 53.776 52.037 -0.171 0.000 0.628 18 A CB -1.333 17.592 19.000 -0.124 0.000 0.814 18 A HN 0.707 nan 8.150 nan 0.000 0.444 19 G N -1.556 107.173 108.800 -0.119 0.000 2.422 19 G HA2 -0.279 3.684 3.960 0.005 0.000 0.218 19 G HA3 -0.279 3.684 3.960 0.005 0.000 0.218 19 G C 1.550 176.417 174.900 -0.054 0.000 1.146 19 G CA 1.266 46.318 45.100 -0.080 0.000 0.769 19 G HN 0.660 nan 8.290 nan 0.000 0.547 20 Y N 0.863 121.045 120.300 -0.196 0.000 2.163 20 Y HA -0.130 4.422 4.550 0.005 0.000 0.288 20 Y C 3.027 178.848 175.900 -0.131 0.000 1.136 20 Y CA 2.042 60.052 58.100 -0.151 0.000 1.147 20 Y CB -0.023 38.291 38.460 -0.243 0.000 0.987 20 Y HN 0.124 nan 8.280 nan 0.000 0.509 21 Q N 0.563 120.192 119.800 -0.284 0.000 2.084 21 Q HA -0.176 4.167 4.340 0.005 0.000 0.202 21 Q C 2.414 178.266 176.000 -0.246 0.000 0.978 21 Q CA 1.845 57.461 55.803 -0.312 0.000 0.844 21 Q CB -0.488 28.148 28.738 -0.169 0.000 0.898 21 Q HN 0.587 nan 8.270 nan 0.000 0.426 22 L N -0.084 121.036 121.223 -0.172 0.000 2.027 22 L HA -0.134 4.209 4.340 0.005 0.000 0.206 22 L C 2.502 179.301 176.870 -0.118 0.000 1.074 22 L CA 1.082 55.851 54.840 -0.119 0.000 0.745 22 L CB -0.682 41.326 42.059 -0.084 0.000 0.898 22 L HN 0.115 nan 8.230 nan 0.000 0.433 23 A N 0.013 122.756 122.820 -0.128 0.000 1.940 23 A HA -0.267 4.056 4.320 0.005 0.000 0.219 23 A C 2.346 179.850 177.584 -0.133 0.000 1.176 23 A CA 1.939 53.918 52.037 -0.096 0.000 0.631 23 A CB -0.481 18.483 19.000 -0.061 0.000 0.814 23 A HN 0.320 nan 8.150 nan 0.000 0.446 24 K N -0.483 119.765 120.400 -0.253 0.000 2.280 24 K HA -0.120 4.203 4.320 0.005 0.000 0.202 24 K C 1.546 178.056 176.600 -0.149 0.000 1.047 24 K CA 1.346 57.480 56.287 -0.255 0.000 0.942 24 K CB -0.100 32.121 32.500 -0.465 0.000 0.739 24 K HN 0.634 nan 8.250 nan 0.000 0.457 25 Q N -1.048 118.676 119.800 -0.126 0.000 2.280 25 Q HA 0.119 4.462 4.340 0.005 0.000 0.201 25 Q C 0.419 176.389 176.000 -0.050 0.000 0.890 25 Q CA 0.365 56.121 55.803 -0.078 0.000 0.947 25 Q CB 1.065 29.759 28.738 -0.073 0.000 1.081 25 Q HN 0.522 nan 8.270 nan 0.000 0.502 26 G N 0.752 109.525 108.800 -0.046 0.000 2.143 26 G HA2 -0.251 3.712 3.960 0.005 0.000 0.248 26 G HA3 -0.251 3.712 3.960 0.005 0.000 0.248 26 G C 0.158 175.052 174.900 -0.009 0.000 0.991 26 G CA 0.046 45.133 45.100 -0.022 0.000 0.689 26 G HN 0.240 nan 8.290 nan 0.000 0.522 27 V N 0.824 120.729 119.914 -0.015 0.000 2.530 27 V HA 0.285 4.408 4.120 0.005 0.000 0.282 27 V C 1.126 177.237 176.094 0.030 0.000 1.048 27 V CA -0.217 62.084 62.300 0.003 0.000 0.997 27 V CB 1.619 33.435 31.823 -0.012 0.000 0.987 27 V HN 0.383 nan 8.190 nan 0.000 0.477 28 K N 3.625 124.062 120.400 0.063 0.000 2.336 28 K HA 0.202 4.525 4.320 0.005 0.000 0.290 28 K C -0.283 176.439 176.600 0.203 0.000 1.067 28 K CA 0.089 56.457 56.287 0.136 0.000 0.962 28 K CB 0.052 32.623 32.500 0.117 0.000 1.008 28 K HN 0.843 nan 8.250 nan 0.000 0.467 29 T N 4.680 119.319 114.554 0.141 0.000 2.856 29 T HA 0.373 4.726 4.350 0.005 0.000 0.283 29 T C -1.205 173.355 174.700 -0.233 0.000 1.008 29 T CA -0.766 61.327 62.100 -0.012 0.000 0.997 29 T CB 1.274 70.110 68.868 -0.053 0.000 0.992 29 T HN 0.448 nan 8.240 nan 0.000 0.454 30 L N 3.706 124.592 121.223 -0.562 0.000 2.356 30 L HA 0.716 5.059 4.340 0.005 0.000 0.277 30 L C -1.784 174.808 176.870 -0.463 0.000 0.996 30 L CA -0.653 53.689 54.840 -0.831 0.000 0.822 30 L CB 0.974 42.026 42.059 -1.679 0.000 1.256 30 L HN 0.546 nan 8.230 nan 0.000 0.413 31 L N 5.799 126.820 121.223 -0.336 0.000 2.322 31 L HA 0.710 5.053 4.340 0.005 0.000 0.281 31 L C -0.769 175.960 176.870 -0.235 0.000 1.014 31 L CA -0.513 54.193 54.840 -0.224 0.000 0.815 31 L CB 2.022 43.996 42.059 -0.142 0.000 1.247 31 L HN 0.345 nan 8.230 nan 0.000 0.421 32 V N 1.648 121.440 119.914 -0.203 0.000 2.448 32 V HA 0.524 4.647 4.120 0.005 0.000 0.295 32 V C -0.957 175.047 176.094 -0.150 0.000 1.025 32 V CA -0.534 61.643 62.300 -0.205 0.000 0.859 32 V CB 1.896 33.583 31.823 -0.226 0.000 0.988 32 V HN 0.720 nan 8.190 nan 0.000 0.431 33 D N 2.345 122.646 120.400 -0.166 0.000 2.738 33 D HA 0.690 5.333 4.640 0.005 0.000 0.237 33 D C 0.720 176.844 176.300 -0.293 0.000 1.123 33 D CA -0.078 53.823 54.000 -0.164 0.000 0.856 33 D CB 2.408 43.166 40.800 -0.070 0.000 1.552 33 D HN 0.561 nan 8.370 nan 0.000 0.480 34 A N 2.156 124.707 122.820 -0.447 0.000 2.067 34 A HA 0.096 4.419 4.320 0.005 0.000 0.219 34 A C 0.186 177.143 177.584 -1.045 0.000 1.158 34 A CA 1.153 52.713 52.037 -0.795 0.000 0.661 34 A CB -0.335 17.983 19.000 -1.136 0.000 0.801 34 A HN 0.456 nan 8.150 nan 0.000 0.452 35 F N -2.114 117.621 119.950 -0.359 0.000 3.145 35 F HA 0.518 5.048 4.527 0.005 0.000 0.324 35 F C -0.337 175.150 175.800 -0.522 0.000 1.467 35 F CA -1.178 56.555 58.000 -0.444 0.000 1.048 35 F CB 0.338 38.914 39.000 -0.708 0.000 1.698 35 F HN -0.131 nan 8.300 nan 0.000 0.427 36 D N 0.841 121.190 120.400 -0.085 0.000 2.408 36 D HA 0.386 5.029 4.640 0.005 0.000 0.261 36 D C -2.850 173.569 176.300 0.198 0.000 1.190 36 D CA -2.317 51.642 54.000 -0.067 0.000 0.910 36 D CB 0.784 41.531 40.800 -0.088 0.000 1.097 36 D HN -0.095 nan 8.370 nan 0.000 0.522 37 P HA 0.201 nan 4.420 nan 0.000 0.268 37 P C -2.480 174.850 177.300 0.049 0.000 1.204 37 P CA -0.990 62.221 63.100 0.185 0.000 0.768 37 P CB 0.201 31.950 31.700 0.081 0.000 0.842 38 P HA 0.198 nan 4.420 nan 0.000 0.284 38 P C -0.926 176.486 177.300 0.186 0.000 1.253 38 P CA 0.013 63.132 63.100 0.033 0.000 0.800 38 P CB 0.745 32.425 31.700 -0.033 0.000 0.961 39 H N -1.665 117.630 119.070 0.374 0.000 2.949 39 H HA 0.612 5.171 4.556 0.005 0.000 0.310 39 H C 0.414 175.641 175.328 -0.169 0.000 1.405 39 H CA -0.659 55.420 56.048 0.053 0.000 1.253 39 H CB 0.180 29.938 29.762 -0.006 0.000 1.932 39 H HN 0.275 nan 8.280 nan 0.000 0.602 40 T N -3.063 111.395 114.554 -0.161 0.000 3.174 40 T HA 0.248 4.601 4.350 0.005 0.000 0.269 40 T C -0.036 174.278 174.700 -0.645 0.000 1.017 40 T CA -0.154 61.522 62.100 -0.706 0.000 0.899 40 T CB -1.007 67.553 68.868 -0.513 0.000 1.077 40 T HN 0.655 nan 8.240 nan 0.000 0.552 41 N N 0.189 118.796 118.700 -0.155 0.000 2.254 41 N HA 0.318 5.061 4.740 0.005 0.000 0.190 41 N C 1.283 176.950 175.510 0.263 0.000 1.107 41 N CA -0.093 52.886 53.050 -0.118 0.000 0.869 41 N CB 0.547 38.605 38.487 -0.714 0.000 0.983 41 N HN 0.500 nan 8.380 nan 0.000 0.487 42 G N -0.362 108.588 108.800 0.250 0.000 3.271 42 G HA2 0.205 4.168 3.960 0.005 0.000 0.174 42 G HA3 0.205 4.168 3.960 0.005 0.000 0.174 42 G C 0.191 175.212 174.900 0.202 0.000 1.385 42 G CA -0.253 45.049 45.100 0.338 0.000 0.979 42 G HN 0.072 nan 8.290 nan 0.000 0.610 43 S N -0.092 115.674 115.700 0.111 0.000 2.730 43 S HA 0.171 4.644 4.470 0.005 0.000 0.244 43 S C 0.848 175.488 174.600 0.067 0.000 1.022 43 S CA -0.272 58.003 58.200 0.124 0.000 1.014 43 S CB -0.081 63.236 63.200 0.194 0.000 0.963 43 S HN 0.732 nan 8.310 nan 0.000 0.540 44 H N 0.452 119.596 119.070 0.124 0.000 2.755 44 H HA 0.253 4.812 4.556 0.005 0.000 0.273 44 H C 0.445 175.705 175.328 -0.114 0.000 1.055 44 H CA -0.371 55.662 56.048 -0.024 0.000 1.191 44 H CB -0.099 29.693 29.762 0.051 0.000 1.536 44 H HN 0.488 nan 8.280 nan 0.000 0.529 45 H N 0.012 118.979 119.070 -0.171 0.000 2.490 45 H HA 0.425 4.984 4.556 0.005 0.000 0.354 45 H C 0.873 176.151 175.328 -0.084 0.000 1.365 45 H CA 0.004 55.991 56.048 -0.102 0.000 1.413 45 H CB 0.931 30.629 29.762 -0.105 0.000 1.631 45 H HN 0.259 nan 8.280 nan 0.000 0.607 46 G N 0.178 108.952 108.800 -0.043 0.000 2.143 46 G HA2 -0.233 3.730 3.960 0.005 0.000 0.175 46 G HA3 -0.233 3.730 3.960 0.005 0.000 0.175 46 G C 0.003 174.870 174.900 -0.056 0.000 1.004 46 G CA 0.463 45.530 45.100 -0.054 0.000 0.671 46 G HN 0.722 nan 8.290 nan 0.000 0.512 47 D N -1.352 119.005 120.400 -0.072 0.000 3.958 47 D HA -0.219 4.424 4.640 0.005 0.000 0.210 47 D C 1.117 177.274 176.300 -0.238 0.000 1.329 47 D CA 3.311 57.259 54.000 -0.086 0.000 2.355 47 D CB -1.691 39.115 40.800 0.010 0.000 1.233 47 D HN 1.694 nan 8.370 nan 0.000 0.407 48 T N -1.283 113.013 114.554 -0.429 0.000 2.908 48 T HA 0.812 5.165 4.350 0.005 0.000 0.290 48 T C -0.384 173.955 174.700 -0.601 0.000 1.034 48 T CA -0.949 60.749 62.100 -0.671 0.000 1.010 48 T CB 3.165 71.486 68.868 -0.911 0.000 1.068 48 T HN 0.112 nan 8.240 nan 0.000 0.481 49 R N 1.402 121.703 120.500 -0.332 0.000 2.604 49 R HA 0.483 4.826 4.340 0.005 0.000 0.281 49 R C -0.889 175.488 176.300 0.129 0.000 1.020 49 R CA -0.709 55.361 56.100 -0.050 0.000 0.899 49 R CB 2.057 32.173 30.300 -0.306 0.000 1.205 49 R HN 0.756 nan 8.270 nan 0.000 0.450 50 I N 3.375 124.033 120.570 0.147 0.000 2.519 50 I HA 0.343 4.516 4.170 0.005 0.000 0.287 50 I C 0.562 176.655 176.117 -0.041 0.000 1.047 50 I CA -0.411 60.869 61.300 -0.033 0.000 1.381 50 I CB 1.065 38.918 38.000 -0.244 0.000 1.417 50 I HN 0.433 nan 8.210 nan 0.000 0.540 51 I N 6.533 127.082 120.570 -0.035 0.000 2.436 51 I HA 0.476 4.649 4.170 0.005 0.000 0.289 51 I C -0.735 175.333 176.117 -0.083 0.000 1.010 51 I CA -0.429 60.845 61.300 -0.044 0.000 1.098 51 I CB 0.825 38.823 38.000 -0.002 0.000 1.266 51 I HN 0.600 nan 8.210 nan 0.000 0.434 52 R N 4.992 125.462 120.500 -0.050 0.000 2.854 52 R HA 0.500 4.843 4.340 0.005 0.000 0.271 52 R C -0.372 175.971 176.300 0.071 0.000 0.996 52 R CA -0.591 55.473 56.100 -0.059 0.000 0.961 52 R CB 1.823 32.171 30.300 0.081 0.000 1.182 52 R HN 0.741 nan 8.270 nan 0.000 0.479 53 H N -0.060 119.046 119.070 0.059 0.000 2.501 53 H HA 0.222 4.781 4.556 0.004 0.000 0.281 53 H C 0.397 175.776 175.328 0.084 0.000 0.988 53 H CA 0.085 56.162 56.048 0.049 0.000 1.232 53 H CB 0.658 30.434 29.762 0.024 0.000 1.455 53 H HN 0.563 nan 8.280 nan 0.000 0.501 54 A N 1.666 124.594 122.820 0.180 0.000 3.030 54 A HA 0.005 4.328 4.320 0.005 0.000 0.273 54 A C -0.765 176.905 177.584 0.143 0.000 1.841 54 A CA 0.004 52.111 52.037 0.117 0.000 1.479 54 A CB -1.907 17.119 19.000 0.043 0.000 1.048 54 A HN 0.454 nan 8.150 nan 0.000 0.612 55 Y N 0.680 120.993 120.300 0.023 0.000 2.815 55 Y HA 0.043 4.596 4.550 0.004 0.000 0.346 55 Y C 1.661 177.523 175.900 -0.064 0.000 1.267 55 Y CA 0.252 58.360 58.100 0.013 0.000 1.604 55 Y CB 0.717 39.250 38.460 0.122 0.000 1.218 55 Y HN 0.600 nan 8.280 nan 0.000 0.527 56 G N 3.094 111.643 108.800 -0.418 0.000 2.572 56 G HA2 -0.153 3.810 3.960 0.005 0.000 0.216 56 G HA3 -0.153 3.810 3.960 0.005 0.000 0.216 56 G C 1.040 175.791 174.900 -0.248 0.000 1.133 56 G CA 0.248 45.020 45.100 -0.546 0.000 0.791 56 G HN 0.603 nan 8.290 nan 0.000 0.538 57 E N -0.398 119.576 120.200 -0.376 0.000 2.435 57 E HA 0.366 4.719 4.350 0.005 0.000 0.195 57 E C 0.938 177.597 176.600 0.098 0.000 1.029 57 E CA 0.682 56.939 56.400 -0.238 0.000 0.865 57 E CB 0.553 29.868 29.700 -0.642 0.000 0.833 57 E HN 0.349 nan 8.360 nan 0.000 0.510 58 G N 0.418 109.339 108.800 0.202 0.000 2.146 58 G HA2 -0.018 3.945 3.960 0.005 0.000 0.261 58 G HA3 -0.018 3.945 3.960 0.005 0.000 0.261 58 G C -0.015 175.132 174.900 0.412 0.000 1.745 58 G CA -0.549 44.766 45.100 0.359 0.000 0.905 58 G HN 0.099 nan 8.290 nan 0.000 0.746 59 R N 1.099 121.749 120.500 0.251 0.000 2.241 59 R HA -0.078 4.265 4.340 0.005 0.000 0.224 59 R C 1.402 177.824 176.300 0.202 0.000 1.101 59 R CA 1.676 57.919 56.100 0.239 0.000 0.995 59 R CB -0.019 30.435 30.300 0.256 0.000 0.870 59 R HN 0.508 nan 8.270 nan 0.000 0.463 60 E N 0.526 120.815 120.200 0.148 0.000 2.511 60 E HA -0.154 4.199 4.350 0.005 0.000 0.196 60 E C 0.457 177.006 176.600 -0.084 0.000 1.066 60 E CA 0.591 56.984 56.400 -0.011 0.000 0.871 60 E CB -0.368 29.223 29.700 -0.181 0.000 0.863 60 E HN 0.568 nan 8.360 nan 0.000 0.520 61 Y N 0.364 120.658 120.300 -0.012 0.000 2.466 61 Y HA 0.072 4.624 4.550 0.005 0.000 0.272 61 Y C 2.148 178.027 175.900 -0.035 0.000 1.169 61 Y CA -0.073 57.987 58.100 -0.067 0.000 1.285 61 Y CB 0.491 38.872 38.460 -0.132 0.000 1.078 61 Y HN -0.122 nan 8.280 nan 0.000 0.523 62 V N 1.110 121.052 119.914 0.047 0.000 2.261 62 V HA -0.233 3.890 4.120 0.005 0.000 0.246 62 V C -0.422 175.650 176.094 -0.037 0.000 1.047 62 V CA 1.949 64.188 62.300 -0.102 0.000 1.015 62 V CB -1.616 29.826 31.823 -0.636 0.000 0.642 62 V HN 0.254 nan 8.190 nan 0.000 0.446 63 P HA -0.154 nan 4.420 nan 0.000 0.215 63 P C 1.919 179.275 177.300 0.094 0.000 1.153 63 P CA 1.209 64.339 63.100 0.050 0.000 0.853 63 P CB -0.069 31.675 31.700 0.074 0.000 0.788 64 L N -0.679 120.620 121.223 0.126 0.000 2.141 64 L HA -0.030 4.313 4.340 0.005 0.000 0.209 64 L C 2.167 179.191 176.870 0.255 0.000 1.094 64 L CA 1.721 56.657 54.840 0.159 0.000 0.763 64 L CB -1.429 40.700 42.059 0.117 0.000 0.908 64 L HN -0.134 nan 8.230 nan 0.000 0.437 65 A N -0.697 122.310 122.820 0.312 0.000 1.898 65 A HA -0.114 4.209 4.320 0.005 0.000 0.216 65 A C 2.216 179.786 177.584 -0.024 0.000 1.181 65 A CA 1.728 53.883 52.037 0.197 0.000 0.620 65 A CB -0.725 18.375 19.000 0.167 0.000 0.819 65 A HN 0.461 nan 8.150 nan 0.000 0.442 66 L N -1.187 119.986 121.223 -0.085 0.000 2.056 66 L HA -0.135 4.208 4.340 0.005 0.000 0.207 66 L C 2.744 179.560 176.870 -0.090 0.000 1.078 66 L CA 1.530 56.257 54.840 -0.187 0.000 0.749 66 L CB -0.435 41.544 42.059 -0.134 0.000 0.901 66 L HN 0.360 nan 8.230 nan 0.000 0.433 67 R N 0.410 120.900 120.500 -0.018 0.000 2.081 67 R HA -0.102 4.241 4.340 0.005 0.000 0.235 67 R C 2.312 178.559 176.300 -0.088 0.000 1.131 67 R CA 1.917 58.016 56.100 -0.002 0.000 0.960 67 R CB -0.700 29.653 30.300 0.088 0.000 0.856 67 R HN 0.137 nan 8.270 nan 0.000 0.436 68 S N 0.415 116.044 115.700 -0.118 0.000 2.368 68 S HA -0.187 4.286 4.470 0.005 0.000 0.225 68 S C 1.712 176.118 174.600 -0.324 0.000 1.030 68 S CA 1.406 59.426 58.200 -0.299 0.000 0.999 68 S CB -0.362 62.733 63.200 -0.176 0.000 0.844 68 S HN 0.392 nan 8.310 nan 0.000 0.459 69 Q N 1.553 121.285 119.800 -0.113 0.000 2.084 69 Q HA -0.149 4.194 4.340 0.005 0.000 0.202 69 Q C 1.953 177.888 176.000 -0.108 0.000 0.978 69 Q CA 1.799 57.544 55.803 -0.097 0.000 0.844 69 Q CB -0.412 28.252 28.738 -0.124 0.000 0.898 69 Q HN 0.403 nan 8.270 nan 0.000 0.426 70 E N -0.282 119.907 120.200 -0.018 0.000 2.110 70 E HA -0.115 4.238 4.350 0.005 0.000 0.193 70 E C 1.788 178.417 176.600 0.048 0.000 0.988 70 E CA 1.176 57.633 56.400 0.095 0.000 0.804 70 E CB -0.337 29.398 29.700 0.057 0.000 0.745 70 E HN 0.506 nan 8.360 nan 0.000 0.458 71 L N -1.123 120.041 121.223 -0.098 0.000 2.141 71 L HA -0.107 4.236 4.340 0.005 0.000 0.209 71 L C 2.175 178.973 176.870 -0.121 0.000 1.094 71 L CA 1.069 55.820 54.840 -0.148 0.000 0.763 71 L CB -0.428 41.447 42.059 -0.307 0.000 0.908 71 L HN 0.291 nan 8.230 nan 0.000 0.437 72 W N -1.419 119.808 121.300 -0.122 0.000 2.388 72 W HA -0.199 4.463 4.660 0.004 0.000 0.294 72 W C 2.434 178.864 176.519 -0.149 0.000 1.212 72 W CA 0.034 57.256 57.345 -0.205 0.000 1.271 72 W CB -0.279 28.954 29.460 -0.379 0.000 1.126 72 W HN 0.036 nan 8.180 nan 0.000 0.535 73 Y N 0.770 121.137 120.300 0.111 0.000 2.224 73 Y HA -0.196 4.357 4.550 0.005 0.000 0.289 73 Y C 2.230 178.177 175.900 0.078 0.000 1.146 73 Y CA 1.269 59.413 58.100 0.073 0.000 1.182 73 Y CB -0.956 37.522 38.460 0.031 0.000 0.983 73 Y HN 0.083 nan 8.280 nan 0.000 0.524 74 E N -0.584 119.747 120.200 0.219 0.000 2.072 74 E HA -0.206 4.147 4.350 0.005 0.000 0.191 74 E C 2.086 178.763 176.600 0.127 0.000 0.985 74 E CA 1.142 57.632 56.400 0.150 0.000 0.801 74 E CB -0.389 29.383 29.700 0.120 0.000 0.750 74 E HN 0.282 nan 8.360 nan 0.000 0.452 75 L N 1.633 122.918 121.223 0.103 0.000 2.083 75 L HA -0.184 4.159 4.340 0.005 0.000 0.209 75 L C 2.222 179.127 176.870 0.059 0.000 1.083 75 L CA 1.830 56.685 54.840 0.024 0.000 0.752 75 L CB -0.321 41.702 42.059 -0.060 0.000 0.899 75 L HN -0.016 nan 8.230 nan 0.000 0.433 76 E N -0.035 120.243 120.200 0.130 0.000 2.118 76 E HA -0.252 4.101 4.350 0.005 0.000 0.195 76 E C 2.026 178.696 176.600 0.117 0.000 0.992 76 E CA 1.671 58.156 56.400 0.141 0.000 0.804 76 E CB -0.082 29.759 29.700 0.236 0.000 0.741 76 E HN 0.503 nan 8.360 nan 0.000 0.458 77 K N -0.272 120.202 120.400 0.123 0.000 2.432 77 K HA -0.012 4.311 4.320 0.005 0.000 0.196 77 K C 1.668 178.318 176.600 0.085 0.000 1.038 77 K CA 0.927 57.274 56.287 0.099 0.000 0.986 77 K CB 0.160 32.719 32.500 0.098 0.000 0.782 77 K HN 0.209 nan 8.250 nan 0.000 0.485 78 E N -0.112 120.138 120.200 0.083 0.000 2.364 78 E HA -0.003 4.350 4.350 0.005 0.000 0.196 78 E C 0.519 177.168 176.600 0.081 0.000 0.990 78 E CA 0.362 56.814 56.400 0.086 0.000 0.886 78 E CB 0.723 30.484 29.700 0.101 0.000 0.866 78 E HN -0.005 nan 8.360 nan 0.000 0.493 79 T N -0.790 113.800 114.554 0.061 0.000 2.940 79 T HA 0.114 4.467 4.350 0.005 0.000 0.288 79 T C 0.547 175.265 174.700 0.031 0.000 1.045 79 T CA -0.777 61.358 62.100 0.059 0.000 1.018 79 T CB 1.104 69.984 68.868 0.020 0.000 1.151 79 T HN 0.189 nan 8.240 nan 0.000 0.529 80 H N 0.671 119.663 119.070 -0.130 0.000 2.553 80 H HA 0.212 4.771 4.556 0.005 0.000 0.265 80 H C 0.121 175.322 175.328 -0.212 0.000 0.964 80 H CA -0.114 55.830 56.048 -0.174 0.000 1.156 80 H CB -0.314 29.316 29.762 -0.220 0.000 1.411 80 H HN 0.442 nan 8.280 nan 0.000 0.558 81 H N 1.678 120.460 119.070 -0.480 0.000 2.562 81 H HA 0.204 4.763 4.556 0.005 0.000 0.352 81 H C 0.018 175.225 175.328 -0.201 0.000 1.125 81 H CA -0.383 55.441 56.048 -0.374 0.000 1.379 81 H CB 1.859 31.401 29.762 -0.367 0.000 1.464 81 H HN 0.084 nan 8.280 nan 0.000 0.563 82 K N 2.338 122.685 120.400 -0.088 0.000 2.322 82 K HA 0.065 4.388 4.320 0.005 0.000 0.283 82 K C 0.465 177.055 176.600 -0.016 0.000 1.042 82 K CA -0.063 56.149 56.287 -0.125 0.000 0.958 82 K CB 0.203 32.477 32.500 -0.377 0.000 0.984 82 K HN 0.403 nan 8.250 nan 0.000 0.473 83 I N 3.331 123.963 120.570 0.103 0.000 3.443 83 I HA 0.218 4.391 4.170 0.005 0.000 0.277 83 I C 0.126 176.394 176.117 0.252 0.000 1.169 83 I CA 0.372 61.755 61.300 0.140 0.000 1.419 83 I CB -0.443 37.609 38.000 0.088 0.000 1.331 83 I HN 0.567 nan 8.210 nan 0.000 0.458 84 F N 0.728 120.735 119.950 0.095 0.000 2.591 84 F HA 0.540 5.069 4.527 0.004 0.000 0.309 84 F C -0.983 174.901 175.800 0.140 0.000 1.098 84 F CA -0.276 57.731 58.000 0.012 0.000 0.937 84 F CB 1.959 40.879 39.000 -0.134 0.000 1.250 84 F HN -0.309 nan 8.300 nan 0.000 0.447 85 T N 4.989 119.120 114.554 -0.705 0.000 2.841 85 T HA 0.242 4.595 4.350 0.005 0.000 0.285 85 T C -0.679 173.471 174.700 -0.917 0.000 0.991 85 T CA -0.797 61.027 62.100 -0.461 0.000 0.966 85 T CB 1.496 70.365 68.868 0.002 0.000 0.962 85 T HN 0.563 nan 8.240 nan 0.000 0.438 86 K N 2.971 123.060 120.400 -0.519 0.000 2.278 86 K HA 0.099 4.422 4.320 0.005 0.000 0.237 86 K C 1.538 178.125 176.600 -0.022 0.000 1.229 86 K CA -0.136 56.003 56.287 -0.246 0.000 1.155 86 K CB -0.260 32.340 32.500 0.167 0.000 1.590 86 K HN 0.778 nan 8.250 nan 0.000 0.290 87 T N -0.824 113.706 114.554 -0.040 0.000 3.023 87 T HA 0.101 4.454 4.350 0.005 0.000 0.266 87 T C 0.959 175.751 174.700 0.153 0.000 1.093 87 T CA 0.316 62.473 62.100 0.095 0.000 1.129 87 T CB -0.217 68.715 68.868 0.106 0.000 0.899 87 T HN 0.571 nan 8.240 nan 0.000 0.491 88 G N -0.069 108.773 108.800 0.070 0.000 2.730 88 G HA2 0.076 4.039 3.960 0.005 0.000 0.686 88 G HA3 0.076 4.039 3.960 0.005 0.000 0.686 88 G C -0.966 173.921 174.900 -0.021 0.000 1.343 88 G CA -0.597 44.488 45.100 -0.025 0.000 0.826 88 G HN 0.896 nan 8.290 nan 0.000 0.582 89 V N 1.249 121.057 119.914 -0.176 0.000 2.577 89 V HA 0.635 4.758 4.120 0.005 0.000 0.303 89 V C -0.008 176.103 176.094 0.029 0.000 1.042 89 V CA -0.685 61.571 62.300 -0.073 0.000 0.872 89 V CB 1.561 33.307 31.823 -0.129 0.000 0.998 89 V HN 1.144 nan 8.190 nan 0.000 0.423 90 L N 6.456 127.735 121.223 0.092 0.000 2.289 90 L HA 0.769 5.112 4.340 0.005 0.000 0.285 90 L C -0.595 176.317 176.870 0.071 0.000 1.049 90 L CA 0.163 55.076 54.840 0.121 0.000 0.804 90 L CB 1.643 43.595 42.059 -0.177 0.000 1.195 90 L HN 0.453 nan 8.230 nan 0.000 0.428 91 V N 6.543 126.525 119.914 0.113 0.000 2.483 91 V HA 0.595 4.718 4.120 0.005 0.000 0.297 91 V C -0.567 175.640 176.094 0.188 0.000 1.027 91 V CA -0.411 61.937 62.300 0.081 0.000 0.855 91 V CB 1.158 32.999 31.823 0.030 0.000 0.995 91 V HN 0.703 nan 8.190 nan 0.000 0.424 92 F N 2.242 122.284 119.950 0.153 0.000 2.664 92 F HA 1.068 5.597 4.527 0.005 0.000 0.317 92 F C -0.005 175.861 175.800 0.110 0.000 1.108 92 F CA -1.069 57.014 58.000 0.137 0.000 0.957 92 F CB 1.748 40.852 39.000 0.173 0.000 1.365 92 F HN 0.789 nan 8.300 nan 0.000 0.475 93 G N -0.165 108.883 108.800 0.414 0.000 2.356 93 G HA2 0.528 4.491 3.960 0.005 0.000 0.294 93 G HA3 0.528 4.491 3.960 0.005 0.000 0.294 93 G C -3.663 170.919 174.900 -0.529 0.000 1.423 93 G CA -1.374 43.719 45.100 -0.012 0.000 0.806 93 G HN 0.484 nan 8.290 nan 0.000 0.527 94 P HA 0.208 nan 4.420 nan 0.000 0.267 94 P C -0.255 176.921 177.300 -0.208 0.000 1.205 94 P CA 0.063 62.794 63.100 -0.616 0.000 0.765 94 P CB 0.461 31.957 31.700 -0.340 0.000 0.828 95 K N 2.486 122.828 120.400 -0.096 0.000 2.472 95 K HA 0.169 4.492 4.320 0.005 0.000 0.280 95 K C 1.430 178.024 176.600 -0.010 0.000 1.028 95 K CA 1.035 57.310 56.287 -0.019 0.000 1.045 95 K CB -0.475 32.037 32.500 0.021 0.000 0.902 95 K HN 0.818 nan 8.250 nan 0.000 0.478 96 G N 2.903 111.703 108.800 -0.001 0.000 2.175 96 G HA2 -0.325 3.638 3.960 0.005 0.000 0.265 96 G HA3 -0.325 3.638 3.960 0.005 0.000 0.265 96 G C 0.370 175.273 174.900 0.005 0.000 0.979 96 G CA 0.693 45.797 45.100 0.006 0.000 0.663 96 G HN 0.778 nan 8.290 nan 0.000 0.533 97 E N -0.650 119.546 120.200 -0.007 0.000 2.660 97 E HA 0.320 4.673 4.350 0.005 0.000 0.216 97 E C 0.217 176.822 176.600 0.008 0.000 0.986 97 E CA 0.426 56.826 56.400 0.000 0.000 1.037 97 E CB 0.958 30.655 29.700 -0.006 0.000 1.041 97 E HN 0.255 nan 8.360 nan 0.000 0.480 98 S N -0.003 115.705 115.700 0.013 0.000 2.659 98 S HA 0.503 4.976 4.470 0.005 0.000 0.312 98 S C 0.491 175.126 174.600 0.058 0.000 1.114 98 S CA -0.334 57.894 58.200 0.046 0.000 1.063 98 S CB 1.329 64.563 63.200 0.057 0.000 0.996 98 S HN 0.190 nan 8.310 nan 0.000 0.478 99 A N 4.599 127.462 122.820 0.072 0.000 2.014 99 A HA 0.119 4.442 4.320 0.005 0.000 0.218 99 A C 1.531 179.164 177.584 0.083 0.000 1.163 99 A CA 0.793 52.868 52.037 0.062 0.000 0.652 99 A CB -0.639 18.395 19.000 0.057 0.000 0.808 99 A HN 0.874 nan 8.150 nan 0.000 0.449 100 F N 0.743 120.670 119.950 -0.039 0.000 2.113 100 F HA -0.135 4.395 4.527 0.006 0.000 0.297 100 F C 2.231 178.003 175.800 -0.047 0.000 1.103 100 F CA 1.926 59.888 58.000 -0.064 0.000 1.248 100 F CB -0.395 38.558 39.000 -0.078 0.000 0.999 100 F HN 0.028 nan 8.300 nan 0.000 0.475 101 V N 0.519 120.411 119.914 -0.036 0.000 2.343 101 V HA -0.278 3.845 4.120 0.005 0.000 0.247 101 V C 2.747 178.778 176.094 -0.105 0.000 1.051 101 V CA 1.727 63.962 62.300 -0.108 0.000 1.036 101 V CB -1.627 30.210 31.823 0.023 0.000 0.654 101 V HN 0.471 nan 8.190 nan 0.000 0.451 102 A N 0.098 122.889 122.820 -0.048 0.000 1.883 102 A HA -0.273 4.050 4.320 0.005 0.000 0.217 102 A C 2.207 179.762 177.584 -0.047 0.000 1.186 102 A CA 2.169 54.189 52.037 -0.029 0.000 0.624 102 A CB -0.548 18.450 19.000 -0.003 0.000 0.822 102 A HN 0.536 nan 8.150 nan 0.000 0.444 103 E N -0.335 119.822 120.200 -0.072 0.000 2.204 103 E HA -0.087 4.266 4.350 0.005 0.000 0.194 103 E C 1.940 178.478 176.600 -0.103 0.000 0.989 103 E CA 1.759 58.121 56.400 -0.064 0.000 0.824 103 E CB -0.575 29.093 29.700 -0.053 0.000 0.756 103 E HN 0.527 nan 8.360 nan 0.000 0.477 104 T N 0.388 114.810 114.554 -0.221 0.000 2.777 104 T HA -0.101 4.252 4.350 0.005 0.000 0.266 104 T C 1.815 176.465 174.700 -0.084 0.000 1.040 104 T CA 1.619 63.583 62.100 -0.226 0.000 1.141 104 T CB -0.176 68.454 68.868 -0.396 0.000 0.868 104 T HN 0.213 nan 8.240 nan 0.000 0.444 105 M N 0.688 120.252 119.600 -0.061 0.000 2.175 105 M HA -0.044 4.439 4.480 0.005 0.000 0.264 105 M C 2.418 178.729 176.300 0.018 0.000 1.063 105 M CA 1.222 56.518 55.300 -0.006 0.000 1.119 105 M CB -0.319 32.283 32.600 0.003 0.000 1.377 105 M HN 0.072 nan 8.290 nan 0.000 0.415 106 E N 0.735 120.943 120.200 0.014 0.000 2.077 106 E HA -0.120 4.233 4.350 0.005 0.000 0.193 106 E C 2.189 178.834 176.600 0.075 0.000 0.989 106 E CA 1.535 57.957 56.400 0.035 0.000 0.800 106 E CB -0.290 29.427 29.700 0.029 0.000 0.746 106 E HN 0.489 nan 8.360 nan 0.000 0.452 107 A N 1.469 124.343 122.820 0.091 0.000 1.902 107 A HA -0.115 4.208 4.320 0.005 0.000 0.217 107 A C 2.424 180.134 177.584 0.210 0.000 1.181 107 A CA 2.127 54.273 52.037 0.183 0.000 0.623 107 A CB -0.584 18.496 19.000 0.134 0.000 0.818 107 A HN 0.270 nan 8.150 nan 0.000 0.443 108 A N -0.337 122.553 122.820 0.117 0.000 1.902 108 A HA -0.170 4.153 4.320 0.005 0.000 0.217 108 A C 2.141 179.791 177.584 0.110 0.000 1.181 108 A CA 1.861 53.964 52.037 0.110 0.000 0.623 108 A CB -0.408 18.633 19.000 0.068 0.000 0.818 108 A HN 0.546 nan 8.150 nan 0.000 0.443 109 K N -0.808 119.641 120.400 0.082 0.000 2.001 109 K HA -0.161 4.162 4.320 0.005 0.000 0.208 109 K C 2.153 178.776 176.600 0.038 0.000 1.048 109 K CA 1.500 57.820 56.287 0.054 0.000 0.932 109 K CB -0.196 32.326 32.500 0.036 0.000 0.715 109 K HN 0.649 nan 8.250 nan 0.000 0.437 110 E N 0.179 120.397 120.200 0.030 0.000 2.209 110 E HA -0.207 4.146 4.350 0.005 0.000 0.196 110 E C 0.808 177.267 176.600 -0.235 0.000 0.993 110 E CA 1.346 57.691 56.400 -0.092 0.000 0.819 110 E CB 0.107 29.739 29.700 -0.114 0.000 0.745 110 E HN 0.410 nan 8.360 nan 0.000 0.477 111 H N -1.365 117.728 119.070 0.038 0.000 2.594 111 H HA 0.253 4.812 4.556 0.005 0.000 0.279 111 H C 0.068 175.419 175.328 0.039 0.000 1.042 111 H CA 0.545 56.617 56.048 0.040 0.000 1.177 111 H CB 1.029 30.823 29.762 0.053 0.000 1.524 111 H HN -0.030 nan 8.280 nan 0.000 0.537 112 S N 0.825 116.588 115.700 0.106 0.000 3.631 112 S HA -0.174 4.299 4.470 0.005 0.000 0.366 112 S C -0.021 174.638 174.600 0.099 0.000 0.993 112 S CA -0.183 58.065 58.200 0.081 0.000 1.167 112 S CB -1.715 61.519 63.200 0.056 0.000 0.909 112 S HN 0.370 nan 8.310 nan 0.000 0.478 113 L N 1.319 122.612 121.223 0.117 0.000 2.418 113 L HA 0.377 4.720 4.340 0.005 0.000 0.265 113 L C 1.060 177.984 176.870 0.089 0.000 1.143 113 L CA -0.547 54.361 54.840 0.113 0.000 0.809 113 L CB 0.915 43.050 42.059 0.127 0.000 1.124 113 L HN 0.217 nan 8.230 nan 0.000 0.456 114 T N 2.708 117.314 114.554 0.086 0.000 2.737 114 T HA 0.421 4.774 4.350 0.005 0.000 0.296 114 T C -0.147 174.585 174.700 0.053 0.000 0.922 114 T CA -0.361 61.782 62.100 0.072 0.000 1.079 114 T CB 0.450 69.364 68.868 0.075 0.000 0.892 114 T HN 0.433 nan 8.240 nan 0.000 0.514 115 V N 0.466 120.417 119.914 0.062 0.000 3.114 115 V HA 0.738 4.861 4.120 0.005 0.000 0.308 115 V C -1.465 174.698 176.094 0.115 0.000 1.168 115 V CA -1.261 61.077 62.300 0.063 0.000 1.015 115 V CB 2.662 34.519 31.823 0.056 0.000 1.050 115 V HN 0.479 nan 8.190 nan 0.000 0.433 116 D N 2.194 122.706 120.400 0.186 0.000 2.256 116 D HA 0.705 5.348 4.640 0.005 0.000 0.246 116 D C -0.703 175.720 176.300 0.204 0.000 1.042 116 D CA -0.002 54.127 54.000 0.215 0.000 0.841 116 D CB 2.130 43.125 40.800 0.325 0.000 1.223 116 D HN 0.654 nan 8.370 nan 0.000 0.470 117 L N 3.048 124.357 121.223 0.144 0.000 2.313 117 L HA 0.597 4.940 4.340 0.005 0.000 0.283 117 L C -0.179 176.759 176.870 0.114 0.000 1.013 117 L CA -0.742 54.175 54.840 0.129 0.000 0.816 117 L CB 0.868 42.982 42.059 0.092 0.000 1.236 117 L HN 0.197 nan 8.230 nan 0.000 0.419 118 L N 1.332 122.634 121.223 0.130 0.000 2.403 118 L HA 0.856 5.199 4.340 0.005 0.000 0.253 118 L C -1.215 175.716 176.870 0.101 0.000 1.045 118 L CA -0.850 54.049 54.840 0.099 0.000 0.845 118 L CB 2.400 44.513 42.059 0.090 0.000 1.447 118 L HN 0.659 nan 8.230 nan 0.000 0.411 119 E N -0.654 119.589 120.200 0.071 0.000 2.390 119 E HA 0.596 4.949 4.350 0.005 0.000 0.280 119 E C 0.014 176.641 176.600 0.044 0.000 0.992 119 E CA -0.515 55.928 56.400 0.072 0.000 0.790 119 E CB 1.755 31.497 29.700 0.070 0.000 1.248 119 E HN 1.115 nan 8.360 nan 0.000 0.447 120 G N 2.569 111.398 108.800 0.047 0.000 2.611 120 G HA2 -0.437 3.526 3.960 0.005 0.000 0.301 120 G HA3 -0.437 3.526 3.960 0.005 0.000 0.301 120 G C 0.593 175.479 174.900 -0.022 0.000 1.233 120 G CA 0.816 45.924 45.100 0.013 0.000 0.993 120 G HN 0.730 nan 8.290 nan 0.000 0.553 121 D N 0.992 121.375 120.400 -0.028 0.000 2.265 121 D HA -0.021 4.622 4.640 0.005 0.000 0.208 121 D C 2.456 178.729 176.300 -0.044 0.000 0.977 121 D CA 1.631 55.606 54.000 -0.042 0.000 0.871 121 D CB -0.268 40.508 40.800 -0.040 0.000 0.925 121 D HN 0.665 nan 8.370 nan 0.000 0.485 122 E N -0.351 119.829 120.200 -0.034 0.000 2.110 122 E HA -0.154 4.199 4.350 0.005 0.000 0.193 122 E C 2.304 178.868 176.600 -0.060 0.000 0.988 122 E CA 0.602 56.972 56.400 -0.051 0.000 0.804 122 E CB 0.045 29.727 29.700 -0.029 0.000 0.745 122 E HN 0.430 nan 8.360 nan 0.000 0.458 123 I N 1.476 122.046 120.570 0.001 0.000 2.163 123 I HA -0.288 3.885 4.170 0.005 0.000 0.240 123 I C 1.916 178.078 176.117 0.076 0.000 1.081 123 I CA 1.295 62.651 61.300 0.092 0.000 1.353 123 I CB -0.449 37.588 38.000 0.061 0.000 1.054 123 I HN 0.112 nan 8.210 nan 0.000 0.407 124 N N 0.790 119.488 118.700 -0.003 0.000 2.166 124 N HA -0.183 4.560 4.740 0.005 0.000 0.186 124 N C 1.747 177.235 175.510 -0.037 0.000 1.019 124 N CA 0.964 54.007 53.050 -0.012 0.000 0.856 124 N CB -0.055 38.401 38.487 -0.052 0.000 0.993 124 N HN 0.372 nan 8.380 nan 0.000 0.426 125 K N 0.835 121.188 120.400 -0.079 0.000 2.103 125 K HA -0.064 4.259 4.320 0.005 0.000 0.204 125 K C 2.142 178.625 176.600 -0.195 0.000 1.052 125 K CA 0.631 56.849 56.287 -0.115 0.000 0.945 125 K CB -0.015 32.418 32.500 -0.112 0.000 0.722 125 K HN 0.117 nan 8.250 nan 0.000 0.443 126 R N -0.252 120.058 120.500 -0.316 0.000 2.093 126 R HA -0.064 4.279 4.340 0.005 0.000 0.224 126 R C -0.057 175.811 176.300 -0.721 0.000 1.101 126 R CA 0.784 56.494 56.100 -0.651 0.000 0.979 126 R CB 0.384 30.028 30.300 -1.094 0.000 0.877 126 R HN 0.135 nan 8.270 nan 0.000 0.441 127 W N 0.521 121.757 121.300 -0.107 0.000 2.483 127 W HA 0.315 4.980 4.660 0.008 0.000 0.291 127 W C -2.362 174.126 176.519 -0.052 0.000 0.997 127 W CA -2.517 54.785 57.345 -0.072 0.000 1.591 127 W CB 1.278 30.680 29.460 -0.097 0.000 1.434 127 W HN 0.004 nan 8.180 nan 0.000 0.420 128 P HA -0.218 nan 4.420 nan 0.000 0.218 128 P C 1.771 179.052 177.300 -0.031 0.000 1.152 128 P CA 2.586 65.682 63.100 -0.007 0.000 0.857 128 P CB 0.156 31.827 31.700 -0.048 0.000 0.787 129 G N -1.716 107.020 108.800 -0.107 0.000 2.776 129 G HA2 -0.012 3.951 3.960 0.005 0.000 0.209 129 G HA3 -0.012 3.951 3.960 0.005 0.000 0.209 129 G C 0.461 175.412 174.900 0.084 0.000 1.145 129 G CA 0.046 44.988 45.100 -0.263 0.000 0.791 129 G HN 0.259 nan 8.290 nan 0.000 0.530 130 I N 1.465 122.119 120.570 0.140 0.000 2.404 130 I HA 0.316 4.489 4.170 0.005 0.000 0.293 130 I C -0.328 175.793 176.117 0.007 0.000 0.992 130 I CA -0.617 60.759 61.300 0.126 0.000 1.149 130 I CB 2.212 40.306 38.000 0.157 0.000 1.315 130 I HN -0.045 nan 8.210 nan 0.000 0.446 131 T N 3.848 118.371 114.554 -0.053 0.000 2.892 131 T HA 0.646 4.999 4.350 0.005 0.000 0.311 131 T C -0.489 174.090 174.700 -0.203 0.000 1.033 131 T CA -0.686 61.336 62.100 -0.130 0.000 0.991 131 T CB 0.855 69.636 68.868 -0.146 0.000 0.981 131 T HN 0.384 nan 8.240 nan 0.000 0.457 132 V N 0.609 120.362 119.914 -0.269 0.000 2.960 132 V HA 0.866 4.989 4.120 0.005 0.000 0.315 132 V C -2.906 172.937 176.094 -0.418 0.000 1.087 132 V CA -3.053 58.984 62.300 -0.439 0.000 0.982 132 V CB 1.209 32.631 31.823 -0.668 0.000 1.039 132 V HN 0.551 nan 8.190 nan 0.000 0.437 133 P HA 0.241 nan 4.420 nan 0.000 0.270 133 P C 0.492 177.720 177.300 -0.120 0.000 1.223 133 P CA -0.094 62.833 63.100 -0.289 0.000 0.785 133 P CB 0.480 32.037 31.700 -0.239 0.000 0.923 134 E N 0.532 120.712 120.200 -0.033 0.000 2.338 134 E HA -0.163 4.190 4.350 0.005 0.000 0.197 134 E C 0.896 177.547 176.600 0.085 0.000 1.007 134 E CA 0.935 57.342 56.400 0.013 0.000 0.849 134 E CB -0.451 29.249 29.700 0.001 0.000 0.774 134 E HN 0.585 nan 8.360 nan 0.000 0.506 135 N N -0.639 118.155 118.700 0.158 0.000 2.383 135 N HA -0.070 4.673 4.740 0.005 0.000 0.192 135 N C -0.332 175.337 175.510 0.265 0.000 1.141 135 N CA -0.053 53.108 53.050 0.185 0.000 0.851 135 N CB 0.126 38.714 38.487 0.168 0.000 0.976 135 N HN -0.062 nan 8.380 nan 0.000 0.465 136 Y N 1.655 121.963 120.300 0.013 0.000 2.320 136 Y HA 0.322 4.875 4.550 0.004 0.000 0.324 136 Y C 0.242 176.157 175.900 0.025 0.000 1.190 136 Y CA -1.578 56.534 58.100 0.020 0.000 1.215 136 Y CB 0.753 39.178 38.460 -0.059 0.000 1.221 136 Y HN 0.201 nan 8.280 nan 0.000 0.486 137 N N 1.188 119.982 118.700 0.156 0.000 2.380 137 N HA 0.845 5.588 4.740 0.005 0.000 0.290 137 N C -1.723 173.906 175.510 0.199 0.000 1.236 137 N CA -0.789 52.344 53.050 0.139 0.000 0.780 137 N CB 2.276 40.818 38.487 0.091 0.000 1.438 137 N HN 0.626 nan 8.380 nan 0.000 0.491 138 A N 0.056 122.996 122.820 0.199 0.000 2.594 138 A HA 0.715 5.038 4.320 0.005 0.000 0.291 138 A C -1.554 176.159 177.584 0.216 0.000 1.105 138 A CA -0.842 51.352 52.037 0.261 0.000 0.694 138 A CB 1.301 20.510 19.000 0.348 0.000 1.291 138 A HN 0.787 nan 8.150 nan 0.000 0.410 139 I N 0.688 121.385 120.570 0.213 0.000 2.478 139 I HA 0.677 4.850 4.170 0.005 0.000 0.287 139 I C -1.944 174.322 176.117 0.249 0.000 1.042 139 I CA -0.777 60.633 61.300 0.185 0.000 1.067 139 I CB 1.118 39.170 38.000 0.087 0.000 1.233 139 I HN 0.638 nan 8.210 nan 0.000 0.431 140 F N 7.538 127.569 119.950 0.135 0.000 2.427 140 F HA 0.465 4.994 4.527 0.003 0.000 0.346 140 F C -0.292 175.572 175.800 0.107 0.000 1.120 140 F CA -0.483 57.602 58.000 0.142 0.000 1.033 140 F CB 1.329 40.511 39.000 0.304 0.000 1.126 140 F HN 0.515 nan 8.300 nan 0.000 0.462 141 E N 8.623 128.442 120.200 -0.636 0.000 2.070 141 E HA 0.300 4.653 4.350 0.005 0.000 0.261 141 E C -1.979 174.083 176.600 -0.895 0.000 0.926 141 E CA -2.296 53.782 56.400 -0.537 0.000 0.760 141 E CB 1.121 30.643 29.700 -0.297 0.000 1.133 141 E HN 0.393 nan 8.360 nan 0.000 0.420 142 P HA -0.109 nan 4.420 nan 0.000 0.221 142 P C 0.055 177.292 177.300 -0.104 0.000 1.150 142 P CA 1.073 63.910 63.100 -0.439 0.000 0.800 142 P CB 0.235 31.916 31.700 -0.031 0.000 0.787 143 N N -0.468 118.205 118.700 -0.044 0.000 2.336 143 N HA 0.008 4.751 4.740 0.005 0.000 0.189 143 N C 0.835 176.440 175.510 0.158 0.000 1.113 143 N CA -0.152 52.975 53.050 0.129 0.000 0.858 143 N CB 0.105 38.712 38.487 0.201 0.000 0.970 143 N HN 0.235 nan 8.380 nan 0.000 0.471 144 S N -1.000 114.650 115.700 -0.084 0.000 2.690 144 S HA 0.897 5.370 4.470 0.005 0.000 0.285 144 S C 0.594 175.259 174.600 0.108 0.000 1.135 144 S CA -0.239 57.870 58.200 -0.152 0.000 1.020 144 S CB 1.817 64.693 63.200 -0.541 0.000 1.159 144 S HN 0.194 nan 8.310 nan 0.000 0.534 145 G N -1.065 107.819 108.800 0.141 0.000 2.552 145 G HA2 0.420 4.383 3.960 0.005 0.000 0.137 145 G HA3 0.420 4.383 3.960 0.005 0.000 0.137 145 G C -1.785 173.100 174.900 -0.026 0.000 1.135 145 G CA -0.074 45.022 45.100 -0.007 0.000 1.047 145 G HN 1.070 nan 8.290 nan 0.000 0.501 146 V N 1.063 120.835 119.914 -0.236 0.000 2.555 146 V HA 0.684 4.807 4.120 0.005 0.000 0.302 146 V C -0.243 175.600 176.094 -0.419 0.000 1.038 146 V CA -0.499 61.668 62.300 -0.221 0.000 0.887 146 V CB 1.368 33.117 31.823 -0.123 0.000 0.991 146 V HN 0.588 nan 8.190 nan 0.000 0.434 147 L N 3.860 124.843 121.223 -0.399 0.000 2.325 147 L HA 0.579 4.922 4.340 0.005 0.000 0.278 147 L C -0.982 175.447 176.870 -0.735 0.000 1.023 147 L CA -0.395 54.156 54.840 -0.482 0.000 0.811 147 L CB 1.704 43.476 42.059 -0.478 0.000 1.249 147 L HN 0.485 nan 8.230 nan 0.000 0.431 148 F N 0.908 120.668 119.950 -0.317 0.000 2.351 148 F HA 0.118 4.647 4.527 0.005 0.000 0.362 148 F C 1.604 177.201 175.800 -0.339 0.000 1.131 148 F CA -0.384 57.419 58.000 -0.328 0.000 1.187 148 F CB 0.753 39.581 39.000 -0.288 0.000 1.434 148 F HN 0.604 nan 8.300 nan 0.000 0.553 149 S N 0.576 116.028 115.700 -0.413 0.000 2.374 149 S HA -0.275 4.198 4.470 0.005 0.000 0.227 149 S C 1.671 176.131 174.600 -0.232 0.000 1.037 149 S CA 1.705 59.553 58.200 -0.586 0.000 1.024 149 S CB -0.349 62.120 63.200 -1.220 0.000 0.861 149 S HN 0.673 nan 8.310 nan 0.000 0.456 150 E N 1.477 121.579 120.200 -0.163 0.000 2.106 150 E HA -0.067 4.286 4.350 0.005 0.000 0.192 150 E C 1.949 178.465 176.600 -0.140 0.000 0.984 150 E CA 0.987 57.330 56.400 -0.095 0.000 0.806 150 E CB -0.217 29.450 29.700 -0.055 0.000 0.750 150 E HN 0.485 nan 8.360 nan 0.000 0.458 151 N N 0.331 118.945 118.700 -0.144 0.000 2.188 151 N HA -0.113 4.630 4.740 0.005 0.000 0.184 151 N C 1.719 177.103 175.510 -0.210 0.000 1.018 151 N CA 0.798 53.711 53.050 -0.227 0.000 0.858 151 N CB -0.520 37.888 38.487 -0.132 0.000 0.989 151 N HN 0.189 nan 8.380 nan 0.000 0.426 152 C N 0.777 120.004 119.300 -0.120 0.000 2.413 152 C HA -0.009 4.454 4.460 0.005 0.000 0.277 152 C C 2.710 177.648 174.990 -0.087 0.000 1.228 152 C CA 0.217 59.171 59.018 -0.106 0.000 1.731 152 C CB -1.048 26.729 27.740 0.060 0.000 2.042 152 C HN 0.408 nan 8.230 nan 0.000 0.468 153 I N 0.312 120.890 120.570 0.014 0.000 2.226 153 I HA -0.204 3.969 4.170 0.005 0.000 0.245 153 I C 2.842 178.936 176.117 -0.039 0.000 1.100 153 I CA 1.484 62.796 61.300 0.020 0.000 1.374 153 I CB -0.597 37.337 38.000 -0.111 0.000 1.057 153 I HN 0.337 nan 8.210 nan 0.000 0.413 154 R N 1.223 121.638 120.500 -0.142 0.000 2.081 154 R HA -0.188 4.155 4.340 0.005 0.000 0.235 154 R C 2.363 178.579 176.300 -0.139 0.000 1.131 154 R CA 1.662 57.650 56.100 -0.188 0.000 0.960 154 R CB -0.231 29.834 30.300 -0.392 0.000 0.856 154 R HN 0.358 nan 8.270 nan 0.000 0.436 155 A N 0.022 122.733 122.820 -0.181 0.000 1.873 155 A HA -0.169 4.154 4.320 0.005 0.000 0.215 155 A C 1.909 179.485 177.584 -0.014 0.000 1.186 155 A CA 1.147 53.150 52.037 -0.057 0.000 0.616 155 A CB -0.824 18.095 19.000 -0.135 0.000 0.823 155 A HN 0.438 nan 8.150 nan 0.000 0.442 156 Y N -0.119 120.132 120.300 -0.083 0.000 2.207 156 Y HA -0.174 4.379 4.550 0.005 0.000 0.287 156 Y C 2.555 178.461 175.900 0.009 0.000 1.156 156 Y CA 1.401 59.430 58.100 -0.118 0.000 1.182 156 Y CB -0.573 37.827 38.460 -0.100 0.000 0.979 156 Y HN 0.381 nan 8.280 nan 0.000 0.521 157 R N 0.565 121.163 120.500 0.165 0.000 2.066 157 R HA -0.165 4.178 4.340 0.005 0.000 0.232 157 R C 1.987 178.358 176.300 0.118 0.000 1.131 157 R CA 1.852 58.018 56.100 0.110 0.000 0.955 157 R CB -0.179 30.154 30.300 0.055 0.000 0.851 157 R HN 0.377 nan 8.270 nan 0.000 0.432 158 E N 0.394 120.666 120.200 0.120 0.000 2.077 158 E HA -0.194 4.158 4.350 0.005 0.000 0.193 158 E C 2.075 178.768 176.600 0.156 0.000 0.989 158 E CA 1.408 57.890 56.400 0.137 0.000 0.800 158 E CB -0.065 29.740 29.700 0.176 0.000 0.746 158 E HN 0.376 nan 8.360 nan 0.000 0.452 159 L N 0.327 121.666 121.223 0.194 0.000 2.109 159 L HA -0.110 4.233 4.340 0.005 0.000 0.207 159 L C 2.541 179.577 176.870 0.276 0.000 1.086 159 L CA 0.807 55.803 54.840 0.260 0.000 0.760 159 L CB -0.386 41.881 42.059 0.346 0.000 0.910 159 L HN 0.140 nan 8.230 nan 0.000 0.437 160 A N -0.078 122.908 122.820 0.277 0.000 1.873 160 A HA -0.182 4.141 4.320 0.005 0.000 0.215 160 A C 2.177 179.822 177.584 0.102 0.000 1.186 160 A CA 1.339 53.485 52.037 0.181 0.000 0.616 160 A CB -0.369 18.722 19.000 0.151 0.000 0.823 160 A HN 0.392 nan 8.150 nan 0.000 0.442 161 E N -0.230 120.027 120.200 0.096 0.000 2.110 161 E HA -0.122 4.231 4.350 0.005 0.000 0.193 161 E C 2.224 178.866 176.600 0.070 0.000 0.988 161 E CA 0.867 57.309 56.400 0.069 0.000 0.804 161 E CB -0.263 29.475 29.700 0.064 0.000 0.745 161 E HN 0.610 nan 8.360 nan 0.000 0.458 162 A N 1.269 124.141 122.820 0.086 0.000 2.019 162 A HA -0.136 4.187 4.320 0.005 0.000 0.219 162 A C 1.833 179.454 177.584 0.063 0.000 1.164 162 A CA 0.961 53.044 52.037 0.076 0.000 0.644 162 A CB -0.209 18.845 19.000 0.090 0.000 0.805 162 A HN 0.067 nan 8.150 nan 0.000 0.449 163 R N -1.512 119.026 120.500 0.063 0.000 2.426 163 R HA 0.280 4.623 4.340 0.005 0.000 0.263 163 R C 1.094 177.413 176.300 0.032 0.000 0.961 163 R CA 0.500 56.624 56.100 0.039 0.000 1.086 163 R CB 0.093 30.405 30.300 0.021 0.000 1.186 163 R HN 0.621 nan 8.270 nan 0.000 0.537 164 G N 0.294 109.119 108.800 0.043 0.000 2.218 164 G HA2 -0.274 3.689 3.960 0.005 0.000 0.216 164 G HA3 -0.274 3.689 3.960 0.005 0.000 0.216 164 G C 0.293 175.227 174.900 0.057 0.000 0.994 164 G CA -0.180 44.949 45.100 0.048 0.000 0.637 164 G HN 0.470 nan 8.290 nan 0.000 0.505 165 A N 0.718 123.562 122.820 0.040 0.000 2.462 165 A HA 0.562 4.885 4.320 0.005 0.000 0.243 165 A C 0.464 178.056 177.584 0.013 0.000 1.076 165 A CA 0.458 52.506 52.037 0.019 0.000 0.773 165 A CB 0.385 19.385 19.000 0.001 0.000 1.010 165 A HN 0.200 nan 8.150 nan 0.000 0.493 166 K N 1.638 122.023 120.400 -0.024 0.000 2.206 166 K HA 0.518 4.841 4.320 0.005 0.000 0.264 166 K C -1.193 175.333 176.600 -0.124 0.000 0.967 166 K CA -0.489 55.772 56.287 -0.042 0.000 0.844 166 K CB 1.848 34.348 32.500 -0.001 0.000 1.099 166 K HN 0.355 nan 8.250 nan 0.000 0.441 167 V N 4.098 123.960 119.914 -0.087 0.000 2.378 167 V HA 0.244 4.367 4.120 0.005 0.000 0.288 167 V C -0.615 175.410 176.094 -0.114 0.000 1.016 167 V CA -1.016 61.219 62.300 -0.108 0.000 0.840 167 V CB 1.454 33.240 31.823 -0.061 0.000 0.994 167 V HN 0.505 nan 8.190 nan 0.000 0.431 168 L N 6.724 127.845 121.223 -0.171 0.000 2.255 168 L HA 0.640 4.983 4.340 0.005 0.000 0.289 168 L C 0.656 177.435 176.870 -0.152 0.000 1.046 168 L CA 0.487 55.232 54.840 -0.159 0.000 0.816 168 L CB 1.237 43.146 42.059 -0.250 0.000 1.197 168 L HN 0.871 nan 8.230 nan 0.000 0.427 169 T N 0.280 114.759 114.554 -0.125 0.000 2.912 169 T HA 0.338 4.691 4.350 0.005 0.000 0.280 169 T C 0.399 174.995 174.700 -0.173 0.000 0.989 169 T CA -0.319 61.650 62.100 -0.219 0.000 0.995 169 T CB 0.521 69.211 68.868 -0.297 0.000 1.077 169 T HN 0.644 nan 8.240 nan 0.000 0.531 170 H N -1.374 117.625 119.070 -0.118 0.000 2.690 170 H HA -0.126 4.433 4.556 0.005 0.000 0.309 170 H C -0.444 174.770 175.328 -0.191 0.000 1.138 170 H CA 1.175 57.123 56.048 -0.167 0.000 1.142 170 H CB -2.421 27.294 29.762 -0.078 0.000 1.410 170 H HN 0.715 nan 8.280 nan 0.000 0.409 171 T N 0.891 115.345 114.554 -0.166 0.000 2.892 171 T HA 0.315 4.668 4.350 0.005 0.000 0.311 171 T C 0.547 175.113 174.700 -0.223 0.000 1.033 171 T CA -0.720 61.290 62.100 -0.150 0.000 0.991 171 T CB 1.767 70.571 68.868 -0.108 0.000 0.981 171 T HN 0.278 nan 8.240 nan 0.000 0.457 172 R N 3.001 123.359 120.500 -0.237 0.000 2.265 172 R HA 0.489 4.832 4.340 0.005 0.000 0.314 172 R C -0.450 175.731 176.300 -0.200 0.000 1.053 172 R CA -0.380 55.556 56.100 -0.273 0.000 0.931 172 R CB 0.450 30.576 30.300 -0.291 0.000 1.024 172 R HN 0.380 nan 8.270 nan 0.000 0.457 173 V N 5.262 125.053 119.914 -0.205 0.000 2.555 173 V HA 0.039 4.162 4.120 0.005 0.000 0.286 173 V C 0.727 176.672 176.094 -0.247 0.000 1.044 173 V CA 0.344 62.505 62.300 -0.230 0.000 1.026 173 V CB 1.379 33.052 31.823 -0.250 0.000 0.981 173 V HN 0.953 nan 8.190 nan 0.000 0.480 174 E N 2.047 122.093 120.200 -0.257 0.000 2.372 174 E HA 0.165 4.518 4.350 0.005 0.000 0.201 174 E C -0.151 176.308 176.600 -0.234 0.000 0.938 174 E CA 0.120 56.406 56.400 -0.191 0.000 0.944 174 E CB 0.714 30.343 29.700 -0.119 0.000 0.937 174 E HN 0.740 nan 8.360 nan 0.000 0.495 175 D N -1.301 118.857 120.400 -0.404 0.000 2.622 175 D HA 0.313 4.956 4.640 0.005 0.000 0.255 175 D C -1.739 174.208 176.300 -0.587 0.000 1.246 175 D CA -0.576 53.214 54.000 -0.351 0.000 0.795 175 D CB 1.287 42.017 40.800 -0.117 0.000 1.369 175 D HN -0.212 nan 8.370 nan 0.000 0.425 176 F N 0.463 120.421 119.950 0.013 0.000 2.563 176 F HA 0.425 4.955 4.527 0.005 0.000 0.316 176 F C -0.176 175.616 175.800 -0.014 0.000 1.076 176 F CA -0.816 57.185 58.000 0.002 0.000 0.921 176 F CB 1.967 40.968 39.000 0.002 0.000 1.209 176 F HN -0.042 nan 8.300 nan 0.000 0.462 177 D N 2.581 123.074 120.400 0.156 0.000 2.421 177 D HA 0.362 5.005 4.640 0.005 0.000 0.254 177 D C -1.333 174.972 176.300 0.008 0.000 1.238 177 D CA -0.195 53.841 54.000 0.060 0.000 0.919 177 D CB 0.815 41.637 40.800 0.035 0.000 1.152 177 D HN 0.207 nan 8.370 nan 0.000 0.552 178 I N 2.728 123.247 120.570 -0.086 0.000 2.336 178 I HA 0.336 4.509 4.170 0.005 0.000 0.292 178 I C 0.728 176.709 176.117 -0.228 0.000 0.991 178 I CA -0.676 60.480 61.300 -0.240 0.000 1.227 178 I CB 0.885 38.523 38.000 -0.602 0.000 1.366 178 I HN 0.346 nan 8.210 nan 0.000 0.466 179 S N 7.349 122.964 115.700 -0.142 0.000 2.648 179 S HA 0.626 5.099 4.470 0.005 0.000 0.305 179 S C -1.918 172.655 174.600 -0.045 0.000 1.094 179 S CA -1.240 56.920 58.200 -0.067 0.000 0.983 179 S CB 2.276 65.464 63.200 -0.020 0.000 1.101 179 S HN 0.494 nan 8.310 nan 0.000 0.514 180 P HA -0.046 nan 4.420 nan 0.000 0.228 180 P C 0.278 177.595 177.300 0.027 0.000 1.151 180 P CA 1.219 64.342 63.100 0.038 0.000 0.770 180 P CB -0.065 31.661 31.700 0.045 0.000 0.786 181 D N -1.350 119.062 120.400 0.019 0.000 2.479 181 D HA 0.044 4.687 4.640 0.005 0.000 0.216 181 D C 0.443 176.769 176.300 0.044 0.000 1.110 181 D CA 0.078 54.094 54.000 0.027 0.000 0.841 181 D CB 0.439 41.251 40.800 0.020 0.000 1.040 181 D HN 0.210 nan 8.370 nan 0.000 0.505 182 S N -0.381 115.342 115.700 0.037 0.000 2.611 182 S HA 0.581 5.054 4.470 0.005 0.000 0.268 182 S C -0.922 173.700 174.600 0.038 0.000 1.156 182 S CA -0.473 57.770 58.200 0.073 0.000 0.817 182 S CB 1.802 65.075 63.200 0.121 0.000 1.122 182 S HN 0.397 nan 8.310 nan 0.000 0.466 183 V N -1.402 118.551 119.914 0.064 0.000 3.001 183 V HA 0.937 5.060 4.120 0.005 0.000 0.314 183 V C -0.880 175.269 176.094 0.092 0.000 1.099 183 V CA -0.795 61.534 62.300 0.048 0.000 0.989 183 V CB 1.588 33.435 31.823 0.040 0.000 1.040 183 V HN 1.288 nan 8.190 nan 0.000 0.434 184 K N 2.850 123.308 120.400 0.098 0.000 2.501 184 K HA 0.739 5.062 4.320 0.005 0.000 0.252 184 K C -1.358 175.305 176.600 0.104 0.000 0.934 184 K CA -0.821 55.527 56.287 0.103 0.000 0.797 184 K CB 2.326 34.867 32.500 0.068 0.000 1.270 184 K HN 1.030 nan 8.250 nan 0.000 0.431 185 I N -0.392 120.231 120.570 0.089 0.000 2.603 185 I HA 0.544 4.717 4.170 0.005 0.000 0.300 185 I C -0.901 175.198 176.117 -0.029 0.000 1.017 185 I CA -0.725 60.567 61.300 -0.014 0.000 1.098 185 I CB 2.112 40.110 38.000 -0.004 0.000 1.279 185 I HN 0.534 nan 8.210 nan 0.000 0.437 186 E N 3.612 123.731 120.200 -0.134 0.000 2.171 186 E HA 0.548 4.901 4.350 0.005 0.000 0.271 186 E C -0.844 175.694 176.600 -0.104 0.000 0.916 186 E CA -0.679 55.665 56.400 -0.095 0.000 0.774 186 E CB 2.339 31.978 29.700 -0.101 0.000 1.128 186 E HN 0.843 nan 8.360 nan 0.000 0.403 187 T N -1.631 112.897 114.554 -0.042 0.000 2.864 187 T HA 0.513 4.866 4.350 0.005 0.000 0.299 187 T C 0.699 175.383 174.700 -0.028 0.000 1.166 187 T CA -0.373 61.703 62.100 -0.041 0.000 1.007 187 T CB 1.557 70.430 68.868 0.008 0.000 1.219 187 T HN 0.314 nan 8.240 nan 0.000 0.506 188 A N 0.885 123.682 122.820 -0.037 0.000 2.070 188 A HA 0.014 4.337 4.320 0.005 0.000 0.220 188 A C 1.707 179.285 177.584 -0.010 0.000 1.159 188 A CA 1.414 53.433 52.037 -0.029 0.000 0.656 188 A CB -1.133 17.845 19.000 -0.037 0.000 0.800 188 A HN 0.902 nan 8.150 nan 0.000 0.453 189 N N -1.066 117.645 118.700 0.017 0.000 2.270 189 N HA 0.392 5.135 4.740 0.005 0.000 0.198 189 N C 0.406 175.953 175.510 0.063 0.000 1.117 189 N CA 0.302 53.382 53.050 0.050 0.000 0.845 189 N CB 0.464 38.997 38.487 0.077 0.000 0.980 189 N HN 0.582 nan 8.380 nan 0.000 0.486 190 G N 0.108 108.914 108.800 0.010 0.000 2.355 190 G HA2 -0.040 3.923 3.960 0.005 0.000 0.619 190 G HA3 -0.040 3.923 3.960 0.005 0.000 0.619 190 G C -1.116 173.662 174.900 -0.204 0.000 1.337 190 G CA -0.769 44.253 45.100 -0.129 0.000 0.993 190 G HN 0.110 nan 8.290 nan 0.000 0.599 191 S N -0.803 114.672 115.700 -0.376 0.000 2.549 191 S HA 0.893 5.366 4.470 0.005 0.000 0.297 191 S C -0.974 173.295 174.600 -0.551 0.000 1.115 191 S CA -0.706 57.328 58.200 -0.276 0.000 1.059 191 S CB 1.893 65.008 63.200 -0.142 0.000 1.046 191 S HN 1.001 nan 8.310 nan 0.000 0.506 192 Y N 0.076 120.397 120.300 0.035 0.000 2.524 192 Y HA 0.627 5.180 4.550 0.005 0.000 0.347 192 Y C 0.499 176.456 175.900 0.095 0.000 1.005 192 Y CA -0.762 57.392 58.100 0.090 0.000 1.025 192 Y CB 2.510 41.023 38.460 0.088 0.000 1.275 192 Y HN 0.959 nan 8.280 nan 0.000 0.460 193 T N -0.570 114.153 114.554 0.281 0.000 2.924 193 T HA 1.007 5.360 4.350 0.005 0.000 0.291 193 T C -0.594 174.147 174.700 0.069 0.000 1.045 193 T CA -0.628 61.605 62.100 0.220 0.000 1.015 193 T CB 2.116 71.168 68.868 0.306 0.000 1.103 193 T HN 1.078 nan 8.240 nan 0.000 0.496 194 A N 0.677 123.478 122.820 -0.032 0.000 2.564 194 A HA 0.645 4.968 4.320 0.005 0.000 0.291 194 A C -0.172 177.390 177.584 -0.036 0.000 1.102 194 A CA -0.661 51.199 52.037 -0.295 0.000 0.660 194 A CB 0.638 19.589 19.000 -0.082 0.000 1.283 194 A HN 0.679 nan 8.150 nan 0.000 0.430 195 D N 0.257 120.646 120.400 -0.019 0.000 2.183 195 D HA 0.116 4.759 4.640 0.005 0.000 0.205 195 D C 0.067 176.394 176.300 0.045 0.000 0.962 195 D CA 1.344 55.398 54.000 0.089 0.000 0.849 195 D CB 0.260 41.122 40.800 0.104 0.000 0.978 195 D HN 0.328 nan 8.370 nan 0.000 0.488 196 K N 0.206 120.617 120.400 0.019 0.000 2.435 196 K HA 0.527 4.850 4.320 0.005 0.000 0.251 196 K C -0.995 175.608 176.600 0.006 0.000 0.954 196 K CA -0.952 55.343 56.287 0.014 0.000 0.820 196 K CB 2.847 35.353 32.500 0.011 0.000 1.292 196 K HN -0.075 nan 8.250 nan 0.000 0.436 197 L N 1.880 123.106 121.223 0.006 0.000 2.408 197 L HA 0.581 4.924 4.340 0.005 0.000 0.268 197 L C -1.354 175.516 176.870 -0.001 0.000 0.986 197 L CA -0.463 54.381 54.840 0.007 0.000 0.820 197 L CB 1.430 43.498 42.059 0.015 0.000 1.303 197 L HN 0.592 nan 8.230 nan 0.000 0.411 198 I N 5.376 125.944 120.570 -0.003 0.000 2.406 198 I HA 0.445 4.618 4.170 0.005 0.000 0.290 198 I C -0.911 175.211 176.117 0.008 0.000 0.999 198 I CA -0.898 60.399 61.300 -0.004 0.000 1.124 198 I CB 2.001 39.991 38.000 -0.017 0.000 1.289 198 I HN 0.262 nan 8.210 nan 0.000 0.441 199 V N 5.240 125.157 119.914 0.005 0.000 2.347 199 V HA 0.373 4.496 4.120 0.005 0.000 0.280 199 V C 0.081 176.208 176.094 0.055 0.000 1.021 199 V CA -0.323 61.989 62.300 0.020 0.000 0.847 199 V CB 1.306 33.098 31.823 -0.051 0.000 0.990 199 V HN 0.875 nan 8.190 nan 0.000 0.444 200 S N 3.760 119.512 115.700 0.087 0.000 2.486 200 S HA 0.403 4.876 4.470 0.005 0.000 0.144 200 S C -0.061 174.635 174.600 0.160 0.000 1.542 200 S CA -0.583 57.689 58.200 0.120 0.000 1.262 200 S CB 0.254 63.502 63.200 0.079 0.000 1.462 200 S HN 0.568 nan 8.310 nan 0.000 0.381 201 M N 2.125 121.844 119.600 0.199 0.000 2.530 201 M HA 0.294 4.777 4.480 0.005 0.000 0.231 201 M C 1.540 178.073 176.300 0.389 0.000 1.180 201 M CA 0.432 55.893 55.300 0.269 0.000 0.985 201 M CB -0.417 32.350 32.600 0.278 0.000 1.623 201 M HN 0.901 nan 8.290 nan 0.000 0.475 202 G N 1.563 110.558 108.800 0.326 0.000 2.611 202 G HA2 -0.414 3.549 3.960 0.005 0.000 0.301 202 G HA3 -0.414 3.549 3.960 0.005 0.000 0.301 202 G C 0.880 175.946 174.900 0.277 0.000 1.233 202 G CA 0.493 45.794 45.100 0.334 0.000 0.993 202 G HN 0.498 nan 8.290 nan 0.000 0.553 203 A N -1.386 121.557 122.820 0.205 0.000 2.024 203 A HA -0.021 4.302 4.320 0.005 0.000 0.220 203 A C 2.089 179.618 177.584 -0.091 0.000 1.164 203 A CA 2.209 54.217 52.037 -0.049 0.000 0.643 203 A CB -0.524 18.281 19.000 -0.325 0.000 0.806 203 A HN 0.729 nan 8.150 nan 0.000 0.451 204 W N 0.148 121.521 121.300 0.121 0.000 2.825 204 W HA -0.015 4.648 4.660 0.005 0.000 0.243 204 W C 1.449 178.027 176.519 0.098 0.000 1.293 204 W CA 0.564 57.972 57.345 0.105 0.000 1.403 204 W CB -0.713 28.814 29.460 0.112 0.000 1.134 204 W HN 0.594 nan 8.180 nan 0.000 0.666 205 N N 0.362 119.217 118.700 0.258 0.000 2.309 205 N HA -0.160 4.583 4.740 0.005 0.000 0.182 205 N C 2.008 177.585 175.510 0.113 0.000 1.018 205 N CA 1.642 54.796 53.050 0.174 0.000 0.876 205 N CB -0.108 38.456 38.487 0.128 0.000 0.972 205 N HN -0.064 nan 8.380 nan 0.000 0.434 206 S N 0.438 116.183 115.700 0.076 0.000 2.474 206 S HA -0.022 4.451 4.470 0.005 0.000 0.235 206 S C 1.436 176.064 174.600 0.046 0.000 0.997 206 S CA 0.776 58.995 58.200 0.032 0.000 0.949 206 S CB 0.061 63.249 63.200 -0.020 0.000 0.766 206 S HN 0.267 nan 8.310 nan 0.000 0.517 207 K N -0.473 119.981 120.400 0.091 0.000 2.399 207 K HA 0.357 4.680 4.320 0.005 0.000 0.196 207 K C 0.565 177.253 176.600 0.146 0.000 1.103 207 K CA 0.032 56.383 56.287 0.108 0.000 0.986 207 K CB 0.200 32.777 32.500 0.129 0.000 0.952 207 K HN 0.206 nan 8.250 nan 0.000 0.541 208 L N 0.593 121.927 121.223 0.186 0.000 2.731 208 L HA 0.185 4.528 4.340 0.005 0.000 0.240 208 L C 1.467 178.456 176.870 0.198 0.000 1.120 208 L CA 0.582 55.557 54.840 0.224 0.000 0.913 208 L CB 0.114 42.356 42.059 0.304 0.000 1.213 208 L HN 0.040 nan 8.230 nan 0.000 0.515 209 L N -0.429 120.868 121.223 0.123 0.000 2.275 209 L HA -0.143 4.200 4.340 0.005 0.000 0.215 209 L C 2.469 179.382 176.870 0.071 0.000 1.119 209 L CA 1.247 56.125 54.840 0.063 0.000 0.790 209 L CB -0.463 41.614 42.059 0.029 0.000 0.919 209 L HN 0.450 nan 8.230 nan 0.000 0.443 210 S N -0.829 114.924 115.700 0.089 0.000 2.419 210 S HA -0.137 4.336 4.470 0.005 0.000 0.233 210 S C 1.814 176.482 174.600 0.114 0.000 1.016 210 S CA 0.572 58.823 58.200 0.085 0.000 0.974 210 S CB -0.196 63.049 63.200 0.076 0.000 0.786 210 S HN 0.311 nan 8.310 nan 0.000 0.492 211 K N 1.144 121.639 120.400 0.158 0.000 2.362 211 K HA 0.197 4.520 4.320 0.005 0.000 0.200 211 K C 1.153 177.870 176.600 0.195 0.000 1.046 211 K CA 0.514 56.930 56.287 0.216 0.000 0.952 211 K CB -0.385 32.339 32.500 0.373 0.000 0.753 211 K HN 0.484 nan 8.250 nan 0.000 0.466 212 L N 0.643 121.939 121.223 0.121 0.000 2.872 212 L HA 0.163 4.505 4.340 0.005 0.000 0.245 212 L C 0.245 177.263 176.870 0.247 0.000 1.211 212 L CA -0.178 54.733 54.840 0.119 0.000 1.013 212 L CB -0.569 41.506 42.059 0.028 0.000 1.326 212 L HN 0.319 nan 8.230 nan 0.000 0.525 213 N N 0.887 119.688 118.700 0.168 0.000 2.747 213 N HA -0.191 4.552 4.740 0.005 0.000 0.249 213 N C -0.558 175.017 175.510 0.108 0.000 1.107 213 N CA -0.003 53.135 53.050 0.147 0.000 0.707 213 N CB -0.481 38.111 38.487 0.176 0.000 1.054 213 N HN 0.304 nan 8.380 nan 0.000 0.555 214 L N 0.515 121.777 121.223 0.065 0.000 2.322 214 L HA 0.352 4.695 4.340 0.005 0.000 0.281 214 L C -0.083 176.787 176.870 0.001 0.000 1.014 214 L CA -0.624 54.208 54.840 -0.014 0.000 0.815 214 L CB 1.610 43.626 42.059 -0.072 0.000 1.247 214 L HN 0.028 nan 8.230 nan 0.000 0.421 215 D N 4.197 124.590 120.400 -0.011 0.000 2.683 215 D HA 0.365 5.008 4.640 0.005 0.000 0.309 215 D C -0.587 175.708 176.300 -0.009 0.000 1.238 215 D CA -0.141 53.859 54.000 -0.001 0.000 0.936 215 D CB 0.210 41.012 40.800 0.004 0.000 1.001 215 D HN 0.238 nan 8.370 nan 0.000 0.505 216 I N 1.935 122.498 120.570 -0.012 0.000 2.354 216 I HA 0.328 4.501 4.170 0.005 0.000 0.292 216 I C -1.988 174.128 176.117 -0.002 0.000 0.989 216 I CA -2.190 59.103 61.300 -0.012 0.000 1.188 216 I CB 1.779 39.766 38.000 -0.023 0.000 1.342 216 I HN -0.010 nan 8.210 nan 0.000 0.457 217 P HA 0.289 nan 4.420 nan 0.000 0.270 217 P C -1.097 176.208 177.300 0.009 0.000 1.242 217 P CA 0.129 63.231 63.100 0.004 0.000 0.768 217 P CB 0.362 32.066 31.700 0.006 0.000 0.820 218 L N 3.272 124.498 121.223 0.004 0.000 2.409 218 L HA 0.456 4.799 4.340 0.005 0.000 0.272 218 L C -0.215 176.649 176.870 -0.011 0.000 0.980 218 L CA -0.813 54.034 54.840 0.011 0.000 0.826 218 L CB 2.445 44.512 42.059 0.012 0.000 1.268 218 L HN 0.197 nan 8.230 nan 0.000 0.407 219 Q N 5.080 124.883 119.800 0.005 0.000 2.357 219 Q HA 0.493 4.836 4.340 0.005 0.000 0.266 219 Q C -2.674 173.262 176.000 -0.107 0.000 1.021 219 Q CA -1.776 53.971 55.803 -0.094 0.000 0.784 219 Q CB 2.258 30.922 28.738 -0.123 0.000 1.243 219 Q HN 0.159 nan 8.270 nan 0.000 0.465 220 P HA 0.217 nan 4.420 nan 0.000 0.279 220 P C -1.418 175.704 177.300 -0.296 0.000 1.239 220 P CA -0.006 63.013 63.100 -0.135 0.000 0.789 220 P CB 0.507 32.097 31.700 -0.184 0.000 0.933 221 Y N 0.440 120.686 120.300 -0.091 0.000 2.462 221 Y HA 0.445 4.998 4.550 0.005 0.000 0.346 221 Y C 0.776 176.549 175.900 -0.211 0.000 0.976 221 Y CA -0.907 57.086 58.100 -0.178 0.000 1.044 221 Y CB 2.183 40.511 38.460 -0.221 0.000 1.230 221 Y HN 0.164 nan 8.280 nan 0.000 0.455 222 R N 3.105 123.553 120.500 -0.087 0.000 2.216 222 R HA 0.304 4.647 4.340 0.005 0.000 0.332 222 R C -1.242 174.943 176.300 -0.191 0.000 1.056 222 R CA -0.343 55.695 56.100 -0.104 0.000 0.901 222 R CB 0.426 30.683 30.300 -0.072 0.000 1.039 222 R HN 0.605 nan 8.270 nan 0.000 0.456 223 Q N 4.255 123.936 119.800 -0.199 0.000 2.325 223 Q HA 0.264 4.607 4.340 0.005 0.000 0.270 223 Q C -0.487 175.484 176.000 -0.047 0.000 1.020 223 Q CA -0.728 54.915 55.803 -0.267 0.000 0.785 223 Q CB 2.138 30.484 28.738 -0.653 0.000 1.259 223 Q HN 0.585 nan 8.270 nan 0.000 0.452 224 V N -0.383 119.559 119.914 0.047 0.000 2.975 224 V HA 0.930 5.053 4.120 0.005 0.000 0.318 224 V C 0.078 176.300 176.094 0.214 0.000 1.077 224 V CA -0.824 61.596 62.300 0.198 0.000 1.000 224 V CB 1.814 33.819 31.823 0.304 0.000 1.066 224 V HN 0.495 nan 8.190 nan 0.000 0.452 225 V N -0.813 119.232 119.914 0.218 0.000 3.007 225 V HA 1.048 5.171 4.120 0.005 0.000 0.311 225 V C 0.069 176.125 176.094 -0.063 0.000 1.120 225 V CA 0.039 62.373 62.300 0.058 0.000 0.980 225 V CB 1.223 33.009 31.823 -0.062 0.000 1.033 225 V HN 1.530 nan 8.190 nan 0.000 0.429 226 G N 1.330 110.029 108.800 -0.168 0.000 2.571 226 G HA2 0.743 4.706 3.960 0.005 0.000 0.304 226 G HA3 0.743 4.706 3.960 0.005 0.000 0.304 226 G C -1.788 172.765 174.900 -0.578 0.000 1.314 226 G CA -0.703 44.114 45.100 -0.471 0.000 0.975 226 G HN 0.590 nan 8.290 nan 0.000 0.485 227 F N 0.595 120.201 119.950 -0.574 0.000 2.427 227 F HA 0.605 5.135 4.527 0.005 0.000 0.346 227 F C -0.407 175.070 175.800 -0.538 0.000 1.120 227 F CA -0.443 57.353 58.000 -0.339 0.000 1.033 227 F CB 1.808 40.671 39.000 -0.230 0.000 1.126 227 F HN 0.208 nan 8.300 nan 0.000 0.462 228 F N 1.011 121.002 119.950 0.068 0.000 2.508 228 F HA 0.363 4.893 4.527 0.005 0.000 0.325 228 F C 0.185 175.984 175.800 -0.001 0.000 1.090 228 F CA -1.245 56.762 58.000 0.012 0.000 0.945 228 F CB 1.460 40.437 39.000 -0.039 0.000 1.156 228 F HN 0.300 nan 8.300 nan 0.000 0.463 229 E N 1.659 121.957 120.200 0.164 0.000 2.417 229 E HA 0.334 4.687 4.350 0.005 0.000 0.261 229 E C -1.071 175.564 176.600 0.057 0.000 1.000 229 E CA 0.341 56.793 56.400 0.087 0.000 0.919 229 E CB 0.475 30.212 29.700 0.063 0.000 0.955 229 E HN 0.569 nan 8.360 nan 0.000 0.455 230 S N 3.173 118.890 115.700 0.028 0.000 2.627 230 S HA 0.218 4.691 4.470 0.005 0.000 0.283 230 S C -1.250 173.390 174.600 0.066 0.000 1.127 230 S CA -1.002 57.183 58.200 -0.026 0.000 0.863 230 S CB 1.210 64.319 63.200 -0.150 0.000 1.121 230 S HN 0.622 nan 8.310 nan 0.000 0.479 231 D N 1.593 122.082 120.400 0.147 0.000 2.346 231 D HA 0.068 4.711 4.640 0.005 0.000 0.267 231 D C 0.876 177.270 176.300 0.156 0.000 1.320 231 D CA 0.082 54.173 54.000 0.152 0.000 0.951 231 D CB 0.430 41.330 40.800 0.166 0.000 1.079 231 D HN 0.353 nan 8.370 nan 0.000 0.509 232 E N 1.730 121.982 120.200 0.087 0.000 2.333 232 E HA -0.142 4.211 4.350 0.005 0.000 0.198 232 E C 1.607 178.225 176.600 0.031 0.000 1.007 232 E CA 0.596 57.035 56.400 0.064 0.000 0.845 232 E CB -0.067 29.664 29.700 0.052 0.000 0.766 232 E HN 0.578 nan 8.360 nan 0.000 0.507 233 S N -0.320 115.387 115.700 0.012 0.000 2.562 233 S HA 0.067 4.540 4.470 0.005 0.000 0.221 233 S C 1.525 176.086 174.600 -0.064 0.000 0.975 233 S CA 0.334 58.527 58.200 -0.012 0.000 0.918 233 S CB 0.216 63.410 63.200 -0.010 0.000 0.772 233 S HN 0.128 nan 8.310 nan 0.000 0.531 234 K N -0.847 119.463 120.400 -0.150 0.000 2.504 234 K HA 0.246 4.569 4.320 0.005 0.000 0.203 234 K C 0.095 176.295 176.600 -0.667 0.000 1.350 234 K CA 0.249 56.295 56.287 -0.402 0.000 0.953 234 K CB 0.337 32.444 32.500 -0.655 0.000 1.243 234 K HN 0.413 nan 8.250 nan 0.000 0.534 235 Y N 0.726 120.861 120.300 -0.275 0.000 2.584 235 Y HA 0.265 4.819 4.550 0.006 0.000 0.254 235 Y C 0.664 176.448 175.900 -0.193 0.000 1.177 235 Y CA -0.478 57.281 58.100 -0.569 0.000 1.216 235 Y CB 1.047 39.130 38.460 -0.628 0.000 1.172 235 Y HN -0.154 nan 8.280 nan 0.000 0.529 236 S N 0.643 116.369 115.700 0.043 0.000 2.584 236 S HA 0.029 4.502 4.470 0.005 0.000 0.273 236 S C 1.298 175.945 174.600 0.079 0.000 1.311 236 S CA -0.361 57.870 58.200 0.051 0.000 1.034 236 S CB 0.722 63.955 63.200 0.055 0.000 0.939 236 S HN 0.517 nan 8.310 nan 0.000 0.513 237 N N 2.703 121.393 118.700 -0.017 0.000 2.289 237 N HA -0.109 4.634 4.740 0.005 0.000 0.184 237 N C 0.848 176.426 175.510 0.113 0.000 1.016 237 N CA 1.685 54.745 53.050 0.017 0.000 0.872 237 N CB -0.159 38.295 38.487 -0.055 0.000 0.973 237 N HN 0.614 nan 8.380 nan 0.000 0.433 238 D N -0.265 120.198 120.400 0.105 0.000 2.218 238 D HA -0.111 4.532 4.640 0.005 0.000 0.204 238 D C 0.854 177.214 176.300 0.100 0.000 0.976 238 D CA 0.658 54.721 54.000 0.105 0.000 0.853 238 D CB 0.002 40.855 40.800 0.089 0.000 0.939 238 D HN 0.367 nan 8.370 nan 0.000 0.481 239 I N 0.720 121.354 120.570 0.107 0.000 3.889 239 I HA 0.005 4.178 4.170 0.005 0.000 0.332 239 I C -0.607 175.604 176.117 0.157 0.000 1.493 239 I CA 0.011 61.375 61.300 0.106 0.000 1.158 239 I CB -0.204 37.843 38.000 0.079 0.000 1.117 239 I HN -0.219 nan 8.210 nan 0.000 0.411 240 D N 0.333 120.838 120.400 0.175 0.000 2.870 240 D HA -0.309 4.334 4.640 0.005 0.000 0.228 240 D C 0.119 176.586 176.300 0.278 0.000 1.147 240 D CA 0.710 54.840 54.000 0.216 0.000 0.757 240 D CB -1.725 39.196 40.800 0.201 0.000 1.091 240 D HN 0.351 nan 8.370 nan 0.000 0.429 241 F N 1.423 121.439 119.950 0.109 0.000 2.495 241 F HA 0.315 4.845 4.527 0.006 0.000 0.365 241 F C -1.704 174.098 175.800 0.004 0.000 1.090 241 F CA -1.146 56.877 58.000 0.039 0.000 1.235 241 F CB 0.904 39.916 39.000 0.020 0.000 1.119 241 F HN -0.158 nan 8.300 nan 0.000 0.562 242 P HA 0.296 nan 4.420 nan 0.000 0.281 242 P C -0.643 176.561 177.300 -0.159 0.000 1.281 242 P CA -0.410 62.510 63.100 -0.299 0.000 0.811 242 P CB 1.141 32.657 31.700 -0.307 0.000 1.154 243 G N -0.307 108.464 108.800 -0.049 0.000 2.537 243 G HA2 0.566 4.529 3.960 0.005 0.000 0.273 243 G HA3 0.566 4.529 3.960 0.005 0.000 0.273 243 G C -0.970 173.882 174.900 -0.079 0.000 1.189 243 G CA -0.465 44.554 45.100 -0.135 0.000 0.881 243 G HN 0.558 nan 8.290 nan 0.000 0.535 244 F N -1.855 117.917 119.950 -0.297 0.000 2.668 244 F HA 0.769 5.299 4.527 0.005 0.000 0.309 244 F C -0.808 174.852 175.800 -0.233 0.000 1.117 244 F CA -1.774 56.073 58.000 -0.254 0.000 0.951 244 F CB 2.242 41.090 39.000 -0.253 0.000 1.323 244 F HN 0.563 nan 8.300 nan 0.000 0.451 245 M N 4.137 123.728 119.600 -0.016 0.000 2.221 245 M HA 0.647 5.130 4.480 0.005 0.000 0.259 245 M C -2.052 174.242 176.300 -0.009 0.000 1.001 245 M CA -0.534 54.725 55.300 -0.068 0.000 1.009 245 M CB 1.775 34.332 32.600 -0.072 0.000 1.939 245 M HN 0.969 nan 8.290 nan 0.000 0.477 246 V N 0.813 120.653 119.914 -0.123 0.000 3.102 246 V HA 0.747 4.870 4.120 0.005 0.000 0.312 246 V C -1.292 174.744 176.094 -0.096 0.000 1.135 246 V CA -0.630 61.543 62.300 -0.212 0.000 1.022 246 V CB 2.144 33.495 31.823 -0.786 0.000 1.056 246 V HN 0.915 nan 8.190 nan 0.000 0.436 247 E N 1.231 121.440 120.200 0.016 0.000 2.155 247 E HA 0.661 5.013 4.350 0.005 0.000 0.264 247 E C -0.778 175.906 176.600 0.141 0.000 0.886 247 E CA -0.677 55.761 56.400 0.063 0.000 0.752 247 E CB 1.990 31.738 29.700 0.079 0.000 1.133 247 E HN 1.024 nan 8.360 nan 0.000 0.414 248 V N 1.457 121.505 119.914 0.224 0.000 3.204 248 V HA 0.555 4.678 4.120 0.005 0.000 0.316 248 V C -2.099 174.152 176.094 0.261 0.000 1.160 248 V CA -1.853 60.627 62.300 0.300 0.000 1.044 248 V CB 0.995 33.059 31.823 0.401 0.000 1.136 248 V HN 0.547 nan 8.190 nan 0.000 0.455 249 P HA -0.178 nan 4.420 nan 0.000 0.216 249 P C 1.015 178.429 177.300 0.190 0.000 1.154 249 P CA 2.171 65.393 63.100 0.204 0.000 0.865 249 P CB -0.134 31.691 31.700 0.208 0.000 0.789 250 N N -1.184 117.664 118.700 0.247 0.000 2.322 250 N HA 0.130 4.873 4.740 0.005 0.000 0.194 250 N C 0.758 176.440 175.510 0.288 0.000 1.126 250 N CA 0.907 54.099 53.050 0.236 0.000 0.845 250 N CB 0.248 38.872 38.487 0.228 0.000 0.976 250 N HN 0.168 nan 8.380 nan 0.000 0.475 251 G N 0.138 109.090 108.800 0.253 0.000 2.293 251 G HA2 0.091 4.054 3.960 0.005 0.000 0.282 251 G HA3 0.091 4.054 3.960 0.005 0.000 0.282 251 G C -1.789 173.190 174.900 0.130 0.000 1.299 251 G CA -0.817 44.386 45.100 0.172 0.000 1.018 251 G HN 0.124 nan 8.290 nan 0.000 0.478 252 I N 0.544 121.097 120.570 -0.028 0.000 2.412 252 I HA 0.599 4.772 4.170 0.005 0.000 0.296 252 I C -0.787 175.255 176.117 -0.125 0.000 0.987 252 I CA -0.711 60.534 61.300 -0.092 0.000 1.180 252 I CB 1.649 39.507 38.000 -0.238 0.000 1.340 252 I HN 0.474 nan 8.210 nan 0.000 0.455 253 Y N 5.033 125.263 120.300 -0.116 0.000 2.536 253 Y HA 0.547 5.100 4.550 0.005 0.000 0.347 253 Y C -0.663 175.073 175.900 -0.274 0.000 1.000 253 Y CA -0.745 57.205 58.100 -0.250 0.000 1.051 253 Y CB 2.059 40.079 38.460 -0.734 0.000 1.259 253 Y HN 0.426 nan 8.280 nan 0.000 0.468 254 Y N -0.741 119.410 120.300 -0.248 0.000 2.524 254 Y HA 0.991 5.544 4.550 0.005 0.000 0.347 254 Y C -0.473 174.939 175.900 -0.813 0.000 1.005 254 Y CA -1.671 56.094 58.100 -0.558 0.000 1.025 254 Y CB 1.687 39.854 38.460 -0.488 0.000 1.275 254 Y HN 0.700 nan 8.280 nan 0.000 0.460 255 G N 1.300 109.143 108.800 -1.595 0.000 2.682 255 G HA2 0.692 4.655 3.960 0.005 0.000 0.290 255 G HA3 0.692 4.655 3.960 0.005 0.000 0.290 255 G C -2.366 171.798 174.900 -1.226 0.000 1.425 255 G CA -1.141 43.119 45.100 -1.400 0.000 0.807 255 G HN 0.551 nan 8.290 nan 0.000 0.482 256 F N 0.459 120.263 119.950 -0.243 0.000 2.576 256 F HA 0.600 5.130 4.527 0.005 0.000 0.313 256 F C -1.990 173.881 175.800 0.119 0.000 1.078 256 F CA -1.893 56.099 58.000 -0.014 0.000 0.921 256 F CB 2.980 42.008 39.000 0.047 0.000 1.232 256 F HN 0.228 nan 8.300 nan 0.000 0.459 257 P HA 0.048 nan 4.420 nan 0.000 0.274 257 P C -0.552 176.636 177.300 -0.187 0.000 1.256 257 P CA -0.329 62.859 63.100 0.146 0.000 0.795 257 P CB 1.315 33.070 31.700 0.092 0.000 1.038 258 S N 0.453 116.100 115.700 -0.090 0.000 2.528 258 S HA 0.328 4.801 4.470 0.005 0.000 0.277 258 S C -0.875 173.624 174.600 -0.168 0.000 1.297 258 S CA -0.411 57.766 58.200 -0.037 0.000 1.052 258 S CB -1.039 62.194 63.200 0.055 0.000 0.917 258 S HN 0.200 nan 8.310 nan 0.000 0.492 259 F N 2.842 122.902 119.950 0.184 0.000 2.426 259 F HA 0.499 5.029 4.527 0.005 0.000 0.348 259 F C 1.377 177.239 175.800 0.103 0.000 1.124 259 F CA -0.202 57.894 58.000 0.160 0.000 1.008 259 F CB 1.475 40.599 39.000 0.207 0.000 1.139 259 F HN 0.860 nan 8.300 nan 0.000 0.452 260 G N 2.153 111.097 108.800 0.239 0.000 2.341 260 G HA2 -0.021 3.942 3.960 0.005 0.000 0.292 260 G HA3 -0.021 3.942 3.960 0.005 0.000 0.292 260 G C 1.052 176.013 174.900 0.102 0.000 1.021 260 G CA 0.551 45.735 45.100 0.140 0.000 0.905 260 G HN 1.774 nan 8.290 nan 0.000 0.508 261 G N -2.265 106.596 108.800 0.101 0.000 2.153 261 G HA2 -0.176 3.787 3.960 0.005 0.000 0.252 261 G HA3 -0.176 3.787 3.960 0.005 0.000 0.252 261 G C 2.017 176.962 174.900 0.075 0.000 0.994 261 G CA 1.639 46.785 45.100 0.075 0.000 0.698 261 G HN 2.303 nan 8.290 nan 0.000 0.521 262 C N -0.706 118.660 119.300 0.110 0.000 2.456 262 C HA 0.552 5.015 4.460 0.005 0.000 0.279 262 C C 1.809 176.893 174.990 0.157 0.000 1.427 262 C CA 0.322 59.393 59.018 0.089 0.000 1.778 262 C CB -1.177 26.636 27.740 0.122 0.000 1.842 262 C HN 2.475 nan 8.230 nan 0.000 0.531 263 G N 0.185 109.089 108.800 0.174 0.000 2.663 263 G HA2 0.019 3.982 3.960 0.005 0.000 0.686 263 G HA3 0.019 3.982 3.960 0.005 0.000 0.686 263 G C -0.860 174.174 174.900 0.223 0.000 1.246 263 G CA -0.227 44.982 45.100 0.183 0.000 0.795 263 G HN 1.092 nan 8.290 nan 0.000 0.627 264 L N 0.463 121.772 121.223 0.144 0.000 2.453 264 L HA 0.626 4.969 4.340 0.005 0.000 0.272 264 L C 0.756 177.712 176.870 0.143 0.000 1.182 264 L CA -0.276 54.644 54.840 0.134 0.000 0.858 264 L CB 0.466 42.532 42.059 0.011 0.000 1.120 264 L HN 0.722 nan 8.230 nan 0.000 0.474 265 K N 5.105 125.542 120.400 0.063 0.000 2.206 265 K HA 0.560 4.883 4.320 0.005 0.000 0.264 265 K C -1.599 174.996 176.600 -0.007 0.000 0.967 265 K CA -0.762 55.388 56.287 -0.228 0.000 0.844 265 K CB 1.505 33.671 32.500 -0.556 0.000 1.099 265 K HN 0.566 nan 8.250 nan 0.000 0.441 266 L N 2.217 123.417 121.223 -0.038 0.000 2.409 266 L HA 0.744 5.087 4.340 0.005 0.000 0.262 266 L C -1.053 175.696 176.870 -0.202 0.000 0.992 266 L CA -0.105 54.684 54.840 -0.085 0.000 0.817 266 L CB 2.375 44.489 42.059 0.090 0.000 1.350 266 L HN 0.761 nan 8.230 nan 0.000 0.411 267 G N 1.386 109.850 108.800 -0.561 0.000 2.667 267 G HA2 0.419 4.382 3.960 0.005 0.000 0.298 267 G HA3 0.419 4.382 3.960 0.005 0.000 0.298 267 G C -2.420 172.245 174.900 -0.392 0.000 1.377 267 G CA -0.408 44.342 45.100 -0.584 0.000 0.964 267 G HN 0.452 nan 8.290 nan 0.000 0.493 268 Y N 1.461 121.634 120.300 -0.212 0.000 2.367 268 Y HA 0.418 4.971 4.550 0.005 0.000 0.342 268 Y C 1.030 176.881 175.900 -0.082 0.000 0.979 268 Y CA -1.071 56.822 58.100 -0.346 0.000 1.161 268 Y CB 1.399 39.717 38.460 -0.237 0.000 1.155 268 Y HN 0.748 nan 8.280 nan 0.000 0.503 269 H N 2.283 121.247 119.070 -0.177 0.000 2.415 269 H HA -0.016 4.543 4.556 0.005 0.000 0.297 269 H C 1.968 177.100 175.328 -0.326 0.000 1.048 269 H CA 2.151 58.160 56.048 -0.064 0.000 1.365 269 H CB 0.351 30.131 29.762 0.030 0.000 1.421 269 H HN 0.692 nan 8.280 nan 0.000 0.533 270 T N -2.329 111.838 114.554 -0.646 0.000 3.055 270 T HA -0.028 4.325 4.350 0.005 0.000 0.265 270 T C 0.380 174.724 174.700 -0.594 0.000 1.111 270 T CA 0.090 61.825 62.100 -0.609 0.000 1.118 270 T CB -0.368 68.238 68.868 -0.436 0.000 0.909 270 T HN 0.140 nan 8.240 nan 0.000 0.501 271 F N 0.568 119.928 119.950 -0.982 0.000 2.563 271 F HA 0.718 5.248 4.527 0.005 0.000 0.316 271 F C -0.128 175.419 175.800 -0.423 0.000 1.076 271 F CA -0.460 57.180 58.000 -0.601 0.000 0.921 271 F CB 1.827 40.565 39.000 -0.438 0.000 1.209 271 F HN 0.254 nan 8.300 nan 0.000 0.462 272 G N 3.480 111.388 108.800 -1.488 0.000 2.601 272 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 -2.247 172.136 174.900 -0.862 0.000 1.456 272 G CA -0.964 43.496 45.100 -1.066 0.000 0.804 272 G HN 0.599 nan 8.290 nan 0.000 0.499 273 Q N 0.638 120.110 119.800 -0.547 0.000 2.261 273 Q HA 0.414 4.757 4.340 0.005 0.000 0.252 273 Q C 0.022 175.869 176.000 -0.256 0.000 0.915 273 Q CA -0.060 55.523 55.803 -0.366 0.000 0.915 273 Q CB 1.410 29.922 28.738 -0.376 0.000 1.204 273 Q HN 0.404 nan 8.270 nan 0.000 0.421 274 K N 2.680 122.905 120.400 -0.291 0.000 2.349 274 K HA 0.330 4.653 4.320 0.005 0.000 0.288 274 K C -0.363 176.061 176.600 -0.293 0.000 1.058 274 K CA -0.104 55.907 56.287 -0.461 0.000 0.953 274 K CB 0.092 32.359 32.500 -0.388 0.000 0.997 274 K HN 0.500 nan 8.250 nan 0.000 0.477 275 I N -1.903 118.493 120.570 -0.289 0.000 3.354 275 I HA 0.405 4.578 4.170 0.005 0.000 0.316 275 I C -0.927 175.084 176.117 -0.176 0.000 1.182 275 I CA -0.963 60.229 61.300 -0.180 0.000 0.942 275 I CB 1.512 39.436 38.000 -0.127 0.000 1.299 275 I HN 0.350 nan 8.210 nan 0.000 0.473 276 D N 2.301 122.624 120.400 -0.128 0.000 2.217 276 D HA 0.388 5.031 4.640 0.005 0.000 0.243 276 D C -1.989 174.216 176.300 -0.158 0.000 1.054 276 D CA -1.971 51.952 54.000 -0.128 0.000 0.838 276 D CB 2.691 43.451 40.800 -0.066 0.000 1.162 276 D HN 0.425 nan 8.370 nan 0.000 0.472 277 P HA -0.095 nan 4.420 nan 0.000 0.223 277 P C 0.395 177.613 177.300 -0.136 0.000 1.144 277 P CA 0.828 63.650 63.100 -0.463 0.000 0.783 277 P CB 0.601 31.572 31.700 -1.214 0.000 0.771 278 D N -0.791 119.622 120.400 0.022 0.000 2.354 278 D HA -0.003 4.640 4.640 0.005 0.000 0.209 278 D C 1.481 177.850 176.300 0.115 0.000 1.015 278 D CA 1.233 55.346 54.000 0.189 0.000 0.867 278 D CB 0.092 41.023 40.800 0.217 0.000 0.933 278 D HN 0.331 nan 8.370 nan 0.000 0.520 279 T N -2.008 112.577 114.554 0.051 0.000 3.091 279 T HA 0.229 4.582 4.350 0.005 0.000 0.277 279 T C 0.834 175.553 174.700 0.032 0.000 0.996 279 T CA -0.441 61.685 62.100 0.043 0.000 0.897 279 T CB 0.202 69.088 68.868 0.029 0.000 1.109 279 T HN 0.013 nan 8.240 nan 0.000 0.534 280 I N 2.524 123.106 120.570 0.020 0.000 2.775 280 I HA 0.140 4.313 4.170 0.005 0.000 0.290 280 I C 0.147 176.291 176.117 0.044 0.000 1.203 280 I CA -0.123 61.190 61.300 0.022 0.000 1.433 280 I CB 0.514 38.511 38.000 -0.005 0.000 1.354 280 I HN 0.281 nan 8.210 nan 0.000 0.579 281 N N 6.664 125.400 118.700 0.059 0.000 2.415 281 N HA 0.174 4.917 4.740 0.005 0.000 0.246 281 N C 0.206 175.743 175.510 0.046 0.000 1.078 281 N CA -0.592 52.480 53.050 0.037 0.000 0.942 281 N CB 0.489 38.977 38.487 0.003 0.000 1.140 281 N HN 0.577 nan 8.380 nan 0.000 0.501 282 R N 1.991 122.516 120.500 0.042 0.000 2.363 282 R HA 0.008 4.351 4.340 0.005 0.000 0.236 282 R C -0.226 176.116 176.300 0.071 0.000 0.966 282 R CA 0.209 56.346 56.100 0.062 0.000 1.100 282 R CB -0.009 30.318 30.300 0.045 0.000 1.125 282 R HN 0.640 nan 8.270 nan 0.000 0.514 283 E N 1.051 121.278 120.200 0.044 0.000 2.156 283 E HA 0.080 4.433 4.350 0.005 0.000 0.279 283 E C -1.197 175.453 176.600 0.083 0.000 0.965 283 E CA -0.643 55.791 56.400 0.057 0.000 0.789 283 E CB 0.718 30.420 29.700 0.005 0.000 1.098 283 E HN -0.056 nan 8.360 nan 0.000 0.397 284 F N 3.983 123.938 119.950 0.010 0.000 2.456 284 F HA 0.421 4.951 4.527 0.005 0.000 0.358 284 F C 1.148 176.953 175.800 0.009 0.000 1.095 284 F CA 1.146 59.163 58.000 0.027 0.000 1.216 284 F CB 0.974 39.996 39.000 0.037 0.000 1.125 284 F HN 0.694 nan 8.300 nan 0.000 0.549 285 G N 3.388 111.872 108.800 -0.527 0.000 2.179 285 G HA2 -0.270 3.693 3.960 0.005 0.000 0.220 285 G HA3 -0.270 3.693 3.960 0.005 0.000 0.220 285 G C 0.690 175.477 174.900 -0.188 0.000 0.990 285 G CA 0.295 45.231 45.100 -0.274 0.000 0.646 285 G HN 1.465 nan 8.290 nan 0.000 0.517 286 V N -2.756 116.995 119.914 -0.271 0.000 2.970 286 V HA 0.366 4.489 4.120 0.005 0.000 0.260 286 V C 0.988 176.806 176.094 -0.460 0.000 1.100 286 V CA 0.888 62.961 62.300 -0.379 0.000 1.122 286 V CB -0.763 30.741 31.823 -0.532 0.000 0.721 286 V HN 0.423 nan 8.190 nan 0.000 0.483 287 Y N 0.605 120.856 120.300 -0.082 0.000 2.429 287 Y HA 0.576 5.129 4.550 0.005 0.000 0.342 287 Y C -1.448 174.420 175.900 -0.054 0.000 1.004 287 Y CA -2.749 55.325 58.100 -0.044 0.000 1.075 287 Y CB 1.578 40.027 38.460 -0.018 0.000 1.214 287 Y HN -0.150 nan 8.280 nan 0.000 0.455 288 P HA -0.138 nan 4.420 nan 0.000 0.220 288 P C 0.276 177.619 177.300 0.071 0.000 1.148 288 P CA 1.461 64.605 63.100 0.073 0.000 0.803 288 P CB 0.512 32.249 31.700 0.063 0.000 0.782 289 E N 0.224 120.488 120.200 0.106 0.000 2.153 289 E HA -0.159 4.194 4.350 0.005 0.000 0.194 289 E C 1.731 178.399 176.600 0.114 0.000 0.988 289 E CA 1.061 57.525 56.400 0.107 0.000 0.811 289 E CB -0.832 28.968 29.700 0.166 0.000 0.746 289 E HN 0.235 nan 8.360 nan 0.000 0.466 290 D N 0.659 121.084 120.400 0.041 0.000 2.160 290 D HA -0.246 4.397 4.640 0.005 0.000 0.189 290 D C 1.880 178.177 176.300 -0.005 0.000 1.003 290 D CA 1.679 55.588 54.000 -0.152 0.000 0.846 290 D CB -0.186 40.210 40.800 -0.674 0.000 0.949 290 D HN 0.330 nan 8.370 nan 0.000 0.446 291 E N -0.122 120.105 120.200 0.045 0.000 2.140 291 E HA -0.086 4.267 4.350 0.005 0.000 0.191 291 E C 2.025 178.756 176.600 0.219 0.000 0.973 291 E CA 0.840 57.409 56.400 0.282 0.000 0.829 291 E CB 0.136 30.017 29.700 0.302 0.000 0.781 291 E HN 0.232 nan 8.360 nan 0.000 0.466 292 S N 0.558 116.333 115.700 0.126 0.000 2.370 292 S HA -0.200 4.273 4.470 0.005 0.000 0.226 292 S C 1.671 176.311 174.600 0.065 0.000 1.033 292 S CA 1.589 59.838 58.200 0.082 0.000 1.011 292 S CB -0.735 62.493 63.200 0.047 0.000 0.852 292 S HN 0.322 nan 8.310 nan 0.000 0.457 293 N N 1.201 119.943 118.700 0.071 0.000 2.223 293 N HA 0.071 4.814 4.740 0.005 0.000 0.185 293 N C 1.718 177.288 175.510 0.100 0.000 1.016 293 N CA 1.286 54.341 53.050 0.010 0.000 0.863 293 N CB -0.294 38.181 38.487 -0.020 0.000 0.983 293 N HN 0.403 nan 8.380 nan 0.000 0.429 294 L N 0.472 121.804 121.223 0.181 0.000 2.068 294 L HA -0.032 4.311 4.340 0.005 0.000 0.204 294 L C 2.281 179.158 176.870 0.011 0.000 1.076 294 L CA 0.890 55.841 54.840 0.186 0.000 0.753 294 L CB -0.304 41.969 42.059 0.357 0.000 0.910 294 L HN 0.089 nan 8.230 nan 0.000 0.439 295 R N 0.229 120.729 120.500 0.000 0.000 2.152 295 R HA -0.093 4.250 4.340 0.005 0.000 0.232 295 R C 2.402 178.651 176.300 -0.084 0.000 1.117 295 R CA 1.089 57.128 56.100 -0.102 0.000 0.981 295 R CB -0.413 29.870 30.300 -0.029 0.000 0.870 295 R HN 0.342 nan 8.270 nan 0.000 0.451 296 A N 0.856 123.656 122.820 -0.033 0.000 1.940 296 A HA -0.211 4.112 4.320 0.005 0.000 0.219 296 A C 1.910 179.456 177.584 -0.064 0.000 1.176 296 A CA 1.211 53.223 52.037 -0.041 0.000 0.631 296 A CB -0.535 18.461 19.000 -0.005 0.000 0.814 296 A HN 0.386 nan 8.150 nan 0.000 0.446 297 F N 0.343 120.143 119.950 -0.251 0.000 2.128 297 F HA -0.023 4.507 4.527 0.004 0.000 0.295 297 F C 1.901 177.606 175.800 -0.158 0.000 1.100 297 F CA 1.445 59.262 58.000 -0.304 0.000 1.260 297 F CB -0.245 38.200 39.000 -0.925 0.000 1.009 297 F HN 0.125 nan 8.300 nan 0.000 0.476 298 L N 0.709 121.846 121.223 -0.144 0.000 2.012 298 L HA -0.243 4.100 4.340 0.005 0.000 0.210 298 L C 2.593 179.288 176.870 -0.292 0.000 1.073 298 L CA 2.108 56.800 54.840 -0.247 0.000 0.748 298 L CB -1.165 40.701 42.059 -0.321 0.000 0.891 298 L HN 0.318 nan 8.230 nan 0.000 0.431 299 E N 0.089 120.138 120.200 -0.251 0.000 2.265 299 E HA -0.285 4.068 4.350 0.005 0.000 0.196 299 E C 1.857 178.280 176.600 -0.296 0.000 0.996 299 E CA 1.445 57.708 56.400 -0.228 0.000 0.832 299 E CB -0.110 29.487 29.700 -0.172 0.000 0.756 299 E HN 0.463 nan 8.360 nan 0.000 0.491 300 E N -0.023 119.926 120.200 -0.419 0.000 2.127 300 E HA -0.043 4.310 4.350 0.005 0.000 0.191 300 E C 0.958 177.051 176.600 -0.846 0.000 0.964 300 E CA 0.927 56.938 56.400 -0.648 0.000 0.832 300 E CB 0.001 29.210 29.700 -0.818 0.000 0.790 300 E HN 0.439 nan 8.360 nan 0.000 0.465 301 Y N -1.187 118.785 120.300 -0.547 0.000 2.535 301 Y HA 0.407 4.960 4.550 0.005 0.000 0.266 301 Y C 0.664 176.364 175.900 -0.335 0.000 1.088 301 Y CA 0.176 57.965 58.100 -0.518 0.000 1.285 301 Y CB 0.689 38.674 38.460 -0.791 0.000 1.166 301 Y HN -0.096 nan 8.280 nan 0.000 0.525 302 M N 1.687 121.172 119.600 -0.192 0.000 3.053 302 M HA 0.239 4.722 4.480 0.005 0.000 0.293 302 M C -2.165 174.061 176.300 -0.123 0.000 1.470 302 M CA -1.225 54.047 55.300 -0.046 0.000 0.582 302 M CB 1.382 33.973 32.600 -0.015 0.000 1.435 302 M HN -0.167 nan 8.290 nan 0.000 0.451 303 P HA -0.166 nan 4.420 nan 0.000 0.217 303 P C 1.301 178.554 177.300 -0.078 0.000 1.148 303 P CA 1.773 64.803 63.100 -0.115 0.000 0.828 303 P CB 0.064 31.703 31.700 -0.102 0.000 0.783 304 G N -0.347 108.474 108.800 0.035 0.000 2.679 304 G HA2 0.034 3.997 3.960 0.005 0.000 0.212 304 G HA3 0.034 3.997 3.960 0.005 0.000 0.212 304 G C 1.389 176.210 174.900 -0.133 0.000 1.137 304 G CA 0.615 45.778 45.100 0.105 0.000 0.787 304 G HN 0.441 nan 8.290 nan 0.000 0.534 305 A N -0.180 122.346 122.820 -0.489 0.000 2.470 305 A HA 0.284 4.607 4.320 0.005 0.000 0.251 305 A C 1.132 178.503 177.584 -0.355 0.000 1.245 305 A CA -0.361 51.293 52.037 -0.638 0.000 0.932 305 A CB -0.249 18.085 19.000 -1.110 0.000 1.037 305 A HN 0.345 nan 8.150 nan 0.000 0.522 306 N N 0.793 119.330 118.700 -0.271 0.000 2.878 306 N HA 0.188 4.931 4.740 0.005 0.000 0.282 306 N C 0.726 176.183 175.510 -0.089 0.000 1.284 306 N CA 0.065 52.968 53.050 -0.244 0.000 1.053 306 N CB -0.055 38.311 38.487 -0.201 0.000 1.382 306 N HN 0.431 nan 8.380 nan 0.000 0.529 307 G N -0.002 108.796 108.800 -0.003 0.000 2.543 307 G HA2 0.035 3.998 3.960 0.005 0.000 0.267 307 G HA3 0.035 3.998 3.960 0.005 0.000 0.267 307 G C -0.465 174.547 174.900 0.186 0.000 1.406 307 G CA -0.471 44.675 45.100 0.076 0.000 1.048 307 G HN 0.419 nan 8.290 nan 0.000 0.548 308 E N -0.880 119.397 120.200 0.129 0.000 2.414 308 E HA 0.087 4.440 4.350 0.005 0.000 0.263 308 E C -0.420 176.242 176.600 0.103 0.000 1.000 308 E CA -0.551 55.916 56.400 0.112 0.000 0.914 308 E CB 0.614 30.346 29.700 0.053 0.000 0.948 308 E HN 0.228 nan 8.360 nan 0.000 0.444 309 L N 5.404 126.651 121.223 0.041 0.000 2.456 309 L HA 0.061 4.404 4.340 0.005 0.000 0.277 309 L C 0.607 177.374 176.870 -0.172 0.000 1.124 309 L CA 0.645 55.360 54.840 -0.207 0.000 0.880 309 L CB 0.388 42.338 42.059 -0.182 0.000 1.192 309 L HN 0.582 nan 8.230 nan 0.000 0.463 310 K N 4.599 124.884 120.400 -0.192 0.000 2.186 310 K HA 0.087 4.410 4.320 0.005 0.000 0.202 310 K C 0.289 176.788 176.600 -0.168 0.000 1.052 310 K CA 0.620 56.830 56.287 -0.128 0.000 0.965 310 K CB 0.163 32.615 32.500 -0.080 0.000 0.746 310 K HN 0.673 nan 8.250 nan 0.000 0.457 311 R N -0.677 119.690 120.500 -0.223 0.000 2.824 311 R HA 0.253 4.596 4.340 0.005 0.000 0.267 311 R C -1.809 174.302 176.300 -0.316 0.000 1.035 311 R CA -0.526 55.434 56.100 -0.233 0.000 0.887 311 R CB 0.742 30.900 30.300 -0.236 0.000 1.262 311 R HN 0.101 nan 8.270 nan 0.000 0.487 312 G N 0.507 109.045 108.800 -0.437 0.000 2.605 312 G HA2 0.824 4.787 3.960 0.005 0.000 0.296 312 G HA3 0.824 4.787 3.960 0.005 0.000 0.296 312 G C -1.585 173.219 174.900 -0.160 0.000 1.304 312 G CA -0.335 44.320 45.100 -0.742 0.000 0.941 312 G HN 0.746 nan 8.290 nan 0.000 0.475 313 A N -0.370 122.468 122.820 0.031 0.000 2.515 313 A HA 0.765 5.088 4.320 0.005 0.000 0.298 313 A C -1.252 176.487 177.584 0.258 0.000 1.059 313 A CA -0.505 51.640 52.037 0.179 0.000 0.698 313 A CB 1.975 21.075 19.000 0.167 0.000 1.289 313 A HN 1.200 nan 8.150 nan 0.000 0.404 314 V N 0.720 120.794 119.914 0.267 0.000 2.459 314 V HA 0.665 4.788 4.120 0.005 0.000 0.295 314 V C 0.004 176.248 176.094 0.250 0.000 1.029 314 V CA -0.382 62.053 62.300 0.225 0.000 0.874 314 V CB 0.925 32.859 31.823 0.186 0.000 0.985 314 V HN 1.393 nan 8.190 nan 0.000 0.438 315 C N 6.183 125.561 119.300 0.130 0.000 3.291 315 C HA 0.812 5.275 4.460 0.005 0.000 0.316 315 C C -0.917 174.120 174.990 0.078 0.000 1.391 315 C CA -0.699 58.390 59.018 0.118 0.000 1.394 315 C CB 1.820 29.475 27.740 -0.142 0.000 1.744 315 C HN 0.894 nan 8.230 nan 0.000 0.461 316 M N 2.796 122.470 119.600 0.122 0.000 2.528 316 M HA 0.538 5.021 4.480 0.005 0.000 0.321 316 M C -1.493 174.984 176.300 0.296 0.000 1.153 316 M CA -0.402 54.969 55.300 0.118 0.000 0.951 316 M CB 1.845 34.471 32.600 0.044 0.000 1.705 316 M HN 0.616 nan 8.290 nan 0.000 0.451 317 Y N 0.152 120.496 120.300 0.073 0.000 2.487 317 Y HA 0.546 5.099 4.550 0.005 0.000 0.337 317 Y C -0.001 175.971 175.900 0.119 0.000 1.076 317 Y CA -1.549 56.608 58.100 0.095 0.000 1.115 317 Y CB 2.224 40.717 38.460 0.055 0.000 1.235 317 Y HN 0.494 nan 8.280 nan 0.000 0.468 318 T N 3.963 118.676 114.554 0.264 0.000 2.934 318 T HA 0.371 4.724 4.350 0.005 0.000 0.328 318 T C -0.467 174.333 174.700 0.166 0.000 1.068 318 T CA -0.921 61.287 62.100 0.180 0.000 1.018 318 T CB 0.256 69.198 68.868 0.124 0.000 1.009 318 T HN 0.316 nan 8.240 nan 0.000 0.471 319 K N 2.276 122.802 120.400 0.210 0.000 2.110 319 K HA 0.630 4.953 4.320 0.005 0.000 0.263 319 K C 0.694 177.361 176.600 0.111 0.000 0.975 319 K CA -0.803 55.582 56.287 0.164 0.000 0.895 319 K CB 1.177 33.796 32.500 0.199 0.000 1.060 319 K HN 0.606 nan 8.250 nan 0.000 0.448 320 T N -1.363 113.242 114.554 0.084 0.000 2.923 320 T HA 0.288 4.641 4.350 0.005 0.000 0.281 320 T C 1.451 176.183 174.700 0.053 0.000 0.995 320 T CA -0.911 61.225 62.100 0.061 0.000 0.985 320 T CB 0.617 69.523 68.868 0.065 0.000 1.114 320 T HN 0.417 nan 8.240 nan 0.000 0.548 321 L N 0.571 121.818 121.223 0.041 0.000 2.083 321 L HA -0.014 4.329 4.340 0.005 0.000 0.209 321 L C 1.995 178.871 176.870 0.011 0.000 1.083 321 L CA 1.576 56.433 54.840 0.029 0.000 0.752 321 L CB -0.536 41.538 42.059 0.026 0.000 0.899 321 L HN 0.813 nan 8.230 nan 0.000 0.433 322 D N -1.670 118.738 120.400 0.013 0.000 2.349 322 D HA -0.066 4.577 4.640 0.005 0.000 0.214 322 D C 0.530 176.721 176.300 -0.181 0.000 1.063 322 D CA -0.092 53.887 54.000 -0.036 0.000 0.847 322 D CB -0.052 40.789 40.800 0.068 0.000 0.933 322 D HN 0.256 nan 8.370 nan 0.000 0.513 323 E N -0.633 119.524 120.200 -0.071 0.000 3.170 323 E HA -0.204 4.149 4.350 0.005 0.000 0.284 323 E C -0.438 176.186 176.600 0.040 0.000 0.967 323 E CA 0.619 57.003 56.400 -0.027 0.000 0.919 323 E CB -1.226 28.424 29.700 -0.082 0.000 1.469 323 E HN 0.558 nan 8.360 nan 0.000 0.444 324 H N -0.768 118.422 119.070 0.200 0.000 2.502 324 H HA 0.320 4.879 4.556 0.005 0.000 0.338 324 H C 0.730 176.182 175.328 0.208 0.000 1.155 324 H CA -0.487 55.688 56.048 0.211 0.000 1.237 324 H CB 0.482 30.345 29.762 0.168 0.000 1.534 324 H HN -0.139 nan 8.280 nan 0.000 0.523 325 F N 0.551 120.659 119.950 0.263 0.000 2.426 325 F HA 0.204 4.734 4.527 0.005 0.000 0.309 325 F C 1.018 176.726 175.800 -0.154 0.000 1.246 325 F CA -0.456 57.371 58.000 -0.287 0.000 1.229 325 F CB 0.058 38.551 39.000 -0.845 0.000 1.255 325 F HN 0.229 nan 8.300 nan 0.000 0.558 326 I N 2.519 122.994 120.570 -0.158 0.000 2.439 326 I HA 0.368 4.541 4.170 0.005 0.000 0.283 326 I C -0.991 175.047 176.117 -0.133 0.000 1.023 326 I CA -0.105 61.151 61.300 -0.075 0.000 1.100 326 I CB 1.204 39.148 38.000 -0.095 0.000 1.238 326 I HN 0.312 nan 8.210 nan 0.000 0.445 327 I N 5.610 126.178 120.570 -0.002 0.000 2.531 327 I HA 0.452 4.625 4.170 0.005 0.000 0.283 327 I C -1.204 174.947 176.117 0.057 0.000 1.083 327 I CA -0.171 61.135 61.300 0.009 0.000 1.071 327 I CB 1.616 39.618 38.000 0.003 0.000 1.210 327 I HN 0.484 nan 8.210 nan 0.000 0.450 328 D N 4.595 125.012 120.400 0.028 0.000 2.764 328 D HA 0.458 5.101 4.640 0.005 0.000 0.293 328 D C -1.302 175.012 176.300 0.023 0.000 1.287 328 D CA -0.383 53.634 54.000 0.028 0.000 0.768 328 D CB 1.885 42.696 40.800 0.018 0.000 1.288 328 D HN 0.194 nan 8.370 nan 0.000 0.426 329 L N 1.398 122.638 121.223 0.029 0.000 2.418 329 L HA 0.265 4.608 4.340 0.005 0.000 0.265 329 L C 0.805 177.714 176.870 0.066 0.000 1.143 329 L CA -0.708 54.164 54.840 0.053 0.000 0.809 329 L CB 0.724 42.815 42.059 0.053 0.000 1.124 329 L HN 0.442 nan 8.230 nan 0.000 0.456 330 H N 4.753 123.828 119.070 0.007 0.000 2.964 330 H HA 0.023 4.582 4.556 0.005 0.000 0.328 330 H C -1.717 173.592 175.328 -0.032 0.000 1.030 330 H CA -1.466 54.582 56.048 -0.000 0.000 1.445 330 H CB 1.367 31.160 29.762 0.051 0.000 1.449 330 H HN 0.348 nan 8.280 nan 0.000 0.581 331 P HA -0.148 nan 4.420 nan 0.000 0.220 331 P C 0.322 177.664 177.300 0.070 0.000 1.144 331 P CA 1.424 64.531 63.100 0.013 0.000 0.800 331 P CB 0.426 32.077 31.700 -0.082 0.000 0.772 332 E N -2.102 118.225 120.200 0.211 0.000 2.413 332 E HA 0.044 4.397 4.350 0.005 0.000 0.203 332 E C 0.234 176.549 176.600 -0.475 0.000 0.957 332 E CA 0.092 56.364 56.400 -0.213 0.000 0.950 332 E CB 0.169 29.617 29.700 -0.420 0.000 0.957 332 E HN 0.447 nan 8.360 nan 0.000 0.497 333 H N 0.366 119.430 119.070 -0.010 0.000 2.860 333 H HA 0.139 4.698 4.556 0.005 0.000 0.312 333 H C 0.590 175.920 175.328 0.003 0.000 0.995 333 H CA -0.395 55.599 56.048 -0.090 0.000 1.311 333 H CB 1.662 31.262 29.762 -0.270 0.000 1.478 333 H HN 0.020 nan 8.280 nan 0.000 0.508 334 S N 1.803 117.565 115.700 0.104 0.000 2.555 334 S HA -0.151 4.322 4.470 0.005 0.000 0.230 334 S C 1.043 175.683 174.600 0.067 0.000 0.978 334 S CA 0.542 58.787 58.200 0.074 0.000 0.934 334 S CB -0.136 63.093 63.200 0.049 0.000 0.766 334 S HN 0.627 nan 8.310 nan 0.000 0.533 335 N N 0.845 119.588 118.700 0.070 0.000 2.251 335 N HA 0.139 4.882 4.740 0.005 0.000 0.217 335 N C -0.544 174.986 175.510 0.033 0.000 1.124 335 N CA -0.227 52.848 53.050 0.042 0.000 0.843 335 N CB 0.321 38.827 38.487 0.030 0.000 1.024 335 N HN 0.311 nan 8.380 nan 0.000 0.501 336 V N 0.954 120.903 119.914 0.059 0.000 2.483 336 V HA 0.392 4.515 4.120 0.005 0.000 0.297 336 V C -0.493 175.644 176.094 0.071 0.000 1.027 336 V CA -0.897 61.433 62.300 0.049 0.000 0.855 336 V CB 2.052 33.905 31.823 0.051 0.000 0.995 336 V HN -0.077 nan 8.190 nan 0.000 0.424 337 V N 5.780 125.715 119.914 0.036 0.000 2.435 337 V HA 0.547 4.670 4.120 0.005 0.000 0.290 337 V C -0.290 175.816 176.094 0.019 0.000 1.030 337 V CA -0.603 61.716 62.300 0.031 0.000 0.881 337 V CB 1.886 33.719 31.823 0.017 0.000 0.983 337 V HN 0.574 nan 8.190 nan 0.000 0.445 338 I N 3.622 124.202 120.570 0.016 0.000 2.404 338 I HA 0.727 4.900 4.170 0.005 0.000 0.293 338 I C 0.257 176.377 176.117 0.005 0.000 0.992 338 I CA -0.538 60.763 61.300 0.001 0.000 1.149 338 I CB 1.606 39.591 38.000 -0.024 0.000 1.315 338 I HN 0.739 nan 8.210 nan 0.000 0.446 339 A N 5.270 128.108 122.820 0.030 0.000 2.466 339 A HA 0.888 5.211 4.320 0.005 0.000 0.291 339 A C -0.438 177.193 177.584 0.078 0.000 1.234 339 A CA -0.290 51.796 52.037 0.081 0.000 0.752 339 A CB 1.071 20.180 19.000 0.182 0.000 1.153 339 A HN 0.911 nan 8.150 nan 0.000 0.458 340 A N 0.785 123.477 122.820 -0.213 0.000 2.568 340 A HA 0.854 5.177 4.320 0.005 0.000 0.291 340 A C 0.704 177.972 177.584 -0.527 0.000 1.159 340 A CA -0.048 51.855 52.037 -0.223 0.000 0.679 340 A CB 0.179 19.142 19.000 -0.061 0.000 1.285 340 A HN 2.547 nan 8.150 nan 0.000 0.428 341 G N -1.227 107.427 108.800 -0.244 0.000 2.338 341 G HA2 -0.207 3.756 3.960 0.005 0.000 0.296 341 G HA3 -0.207 3.756 3.960 0.005 0.000 0.296 341 G C 0.132 174.890 174.900 -0.236 0.000 1.040 341 G CA 0.711 45.713 45.100 -0.163 0.000 1.004 341 G HN 0.987 nan 8.290 nan 0.000 0.509 342 F N 0.979 120.890 119.950 -0.064 0.000 2.771 342 F HA 0.142 4.672 4.527 0.005 0.000 0.299 342 F C 2.008 177.787 175.800 -0.034 0.000 1.177 342 F CA 0.810 58.659 58.000 -0.251 0.000 1.450 342 F CB 0.013 38.705 39.000 -0.515 0.000 1.114 342 F HN 0.362 nan 8.300 nan 0.000 0.587 343 S N 0.398 116.178 115.700 0.134 0.000 3.425 343 S HA -0.206 4.267 4.470 0.005 0.000 0.377 343 S C 1.636 176.215 174.600 -0.036 0.000 0.989 343 S CA 0.651 58.922 58.200 0.119 0.000 1.183 343 S CB -1.881 61.448 63.200 0.215 0.000 0.908 343 S HN 1.029 nan 8.310 nan 0.000 0.472 344 G N 0.646 109.253 108.800 -0.321 0.000 2.184 344 G HA2 -0.332 3.631 3.960 0.005 0.000 0.264 344 G HA3 -0.332 3.631 3.960 0.005 0.000 0.264 344 G C -0.076 174.666 174.900 -0.264 0.000 0.975 344 G CA 1.010 45.522 45.100 -0.981 0.000 0.642 344 G HN 1.587 nan 8.290 nan 0.000 0.536 345 H N -3.642 115.435 119.070 0.011 0.000 2.885 345 H HA 0.546 5.105 4.556 0.005 0.000 0.237 345 H C 1.477 177.079 175.328 0.457 0.000 1.229 345 H CA 0.475 56.631 56.048 0.180 0.000 0.947 345 H CB 0.236 30.128 29.762 0.218 0.000 2.223 345 H HN 0.328 nan 8.280 nan 0.000 0.628 346 G N -0.302 108.556 108.800 0.096 0.000 2.887 346 G HA2 -0.093 3.870 3.960 0.005 0.000 0.211 346 G HA3 -0.093 3.870 3.960 0.005 0.000 0.211 346 G C 0.928 175.778 174.900 -0.084 0.000 1.152 346 G CA -0.091 44.980 45.100 -0.049 0.000 0.769 346 G HN 0.381 nan 8.290 nan 0.000 0.541 347 F N 2.844 122.736 119.950 -0.097 0.000 2.126 347 F HA -0.119 4.411 4.527 0.005 0.000 0.299 347 F C 2.832 178.643 175.800 0.018 0.000 1.096 347 F CA 2.018 59.975 58.000 -0.072 0.000 1.255 347 F CB 0.166 39.126 39.000 -0.067 0.000 0.997 347 F HN 0.225 nan 8.300 nan 0.000 0.479 348 K N -0.861 119.567 120.400 0.047 0.000 2.211 348 K HA -0.214 4.109 4.320 0.005 0.000 0.204 348 K C 1.385 177.930 176.600 -0.092 0.000 1.047 348 K CA 1.941 58.202 56.287 -0.044 0.000 0.935 348 K CB -0.979 31.346 32.500 -0.292 0.000 0.728 348 K HN 0.310 nan 8.250 nan 0.000 0.452 349 F N 2.117 122.087 119.950 0.033 0.000 2.765 349 F HA 0.115 4.645 4.527 0.005 0.000 0.302 349 F C 2.261 177.900 175.800 -0.268 0.000 1.111 349 F CA 0.241 58.194 58.000 -0.078 0.000 1.359 349 F CB 0.170 39.160 39.000 -0.016 0.000 1.097 349 F HN 0.116 nan 8.300 nan 0.000 0.577 350 S N -0.209 115.365 115.700 -0.210 0.000 2.383 350 S HA -0.251 4.222 4.470 0.005 0.000 0.229 350 S C 2.246 176.608 174.600 -0.397 0.000 1.030 350 S CA 1.498 59.471 58.200 -0.379 0.000 1.002 350 S CB -1.078 61.781 63.200 -0.569 0.000 0.829 350 S HN 0.440 nan 8.310 nan 0.000 0.467 351 S N 2.110 117.417 115.700 -0.655 0.000 2.355 351 S HA 0.074 4.547 4.470 0.005 0.000 0.222 351 S C 2.145 176.456 174.600 -0.482 0.000 1.031 351 S CA 0.884 58.610 58.200 -0.790 0.000 0.993 351 S CB -1.581 60.666 63.200 -1.589 0.000 0.859 351 S HN 0.660 nan 8.310 nan 0.000 0.453 352 G N 1.322 109.881 108.800 -0.402 0.000 2.402 352 G HA2 -0.081 3.882 3.960 0.005 0.000 0.216 352 G HA3 -0.081 3.882 3.960 0.005 0.000 0.216 352 G C 1.436 176.162 174.900 -0.291 0.000 1.162 352 G CA 0.896 45.818 45.100 -0.297 0.000 0.777 352 G HN 0.470 nan 8.290 nan 0.000 0.539 353 V N 1.562 121.332 119.914 -0.240 0.000 2.515 353 V HA -0.053 4.070 4.120 0.005 0.000 0.250 353 V C 3.095 179.065 176.094 -0.207 0.000 1.058 353 V CA 1.796 63.970 62.300 -0.211 0.000 1.064 353 V CB -0.862 30.824 31.823 -0.228 0.000 0.675 353 V HN 0.431 nan 8.190 nan 0.000 0.461 354 G N -0.426 108.221 108.800 -0.255 0.000 2.422 354 G HA2 -0.298 3.665 3.960 0.005 0.000 0.218 354 G HA3 -0.298 3.665 3.960 0.005 0.000 0.218 354 G C 1.523 176.316 174.900 -0.179 0.000 1.146 354 G CA 0.979 45.934 45.100 -0.241 0.000 0.769 354 G HN 0.598 nan 8.290 nan 0.000 0.547 355 E N -0.078 120.018 120.200 -0.174 0.000 2.072 355 E HA -0.079 4.274 4.350 0.005 0.000 0.191 355 E C 2.580 179.141 176.600 -0.065 0.000 0.985 355 E CA 0.934 57.272 56.400 -0.103 0.000 0.801 355 E CB -0.084 29.570 29.700 -0.075 0.000 0.750 355 E HN 0.224 nan 8.360 nan 0.000 0.452 356 V N 1.437 121.284 119.914 -0.112 0.000 2.295 356 V HA -0.269 3.854 4.120 0.005 0.000 0.246 356 V C 2.471 178.549 176.094 -0.026 0.000 1.049 356 V CA 1.571 63.844 62.300 -0.047 0.000 1.024 356 V CB -0.447 31.322 31.823 -0.089 0.000 0.648 356 V HN 0.362 nan 8.190 nan 0.000 0.447 357 L N -0.183 121.006 121.223 -0.055 0.000 2.083 357 L HA -0.166 4.177 4.340 0.005 0.000 0.209 357 L C 2.701 179.548 176.870 -0.038 0.000 1.083 357 L CA 1.825 56.640 54.840 -0.041 0.000 0.752 357 L CB -0.678 41.346 42.059 -0.058 0.000 0.899 357 L HN 0.397 nan 8.230 nan 0.000 0.433 358 S N -0.583 115.085 115.700 -0.053 0.000 2.368 358 S HA -0.212 4.261 4.470 0.005 0.000 0.224 358 S C 1.964 176.548 174.600 -0.027 0.000 1.029 358 S CA 1.299 59.469 58.200 -0.050 0.000 0.988 358 S CB -0.021 63.136 63.200 -0.072 0.000 0.838 358 S HN 0.439 nan 8.310 nan 0.000 0.462 359 Q N 0.203 119.997 119.800 -0.011 0.000 2.079 359 Q HA 0.005 4.348 4.340 0.005 0.000 0.200 359 Q C 2.309 178.314 176.000 0.008 0.000 0.974 359 Q CA 1.466 57.273 55.803 0.005 0.000 0.840 359 Q CB -0.269 28.488 28.738 0.032 0.000 0.898 359 Q HN 0.508 nan 8.270 nan 0.000 0.430 360 L N 0.047 121.277 121.223 0.011 0.000 2.046 360 L HA -0.179 4.164 4.340 0.005 0.000 0.208 360 L C 2.480 179.356 176.870 0.011 0.000 1.077 360 L CA 0.982 55.831 54.840 0.015 0.000 0.747 360 L CB -0.537 41.533 42.059 0.019 0.000 0.896 360 L HN 0.223 nan 8.230 nan 0.000 0.432 361 A N -0.157 122.664 122.820 0.003 0.000 1.930 361 A HA -0.115 4.208 4.320 0.005 0.000 0.217 361 A C 2.185 179.771 177.584 0.004 0.000 1.175 361 A CA 1.318 53.357 52.037 0.002 0.000 0.627 361 A CB -0.470 18.524 19.000 -0.009 0.000 0.815 361 A HN 0.380 nan 8.150 nan 0.000 0.443 362 L N -1.002 120.220 121.223 -0.001 0.000 2.249 362 L HA -0.009 4.334 4.340 0.005 0.000 0.207 362 L C 2.423 179.296 176.870 0.004 0.000 1.090 362 L CA 1.614 56.454 54.840 0.000 0.000 0.802 362 L CB -0.131 41.923 42.059 -0.008 0.000 0.947 362 L HN 0.623 nan 8.230 nan 0.000 0.453 363 T N -5.608 108.949 114.554 0.005 0.000 3.004 363 T HA 0.282 4.635 4.350 0.005 0.000 0.266 363 T C 1.368 176.074 174.700 0.010 0.000 0.986 363 T CA 0.503 62.607 62.100 0.006 0.000 0.902 363 T CB 1.061 69.931 68.868 0.003 0.000 1.118 363 T HN 0.319 nan 8.240 nan 0.000 0.522 364 G N 1.473 110.281 108.800 0.013 0.000 2.184 364 G HA2 -0.224 3.739 3.960 0.005 0.000 0.264 364 G HA3 -0.224 3.739 3.960 0.005 0.000 0.264 364 G C -0.084 174.826 174.900 0.016 0.000 0.975 364 G CA 0.572 45.682 45.100 0.017 0.000 0.642 364 G HN 0.763 nan 8.290 nan 0.000 0.536 365 K N -1.246 119.162 120.400 0.014 0.000 2.469 365 K HA 0.760 5.083 4.320 0.005 0.000 0.268 365 K C -0.989 175.625 176.600 0.023 0.000 1.027 365 K CA -0.318 55.978 56.287 0.015 0.000 0.893 365 K CB 2.215 34.719 32.500 0.006 0.000 1.460 365 K HN 0.169 nan 8.250 nan 0.000 0.449 366 T N -0.331 114.241 114.554 0.030 0.000 2.923 366 T HA 0.108 4.461 4.350 0.005 0.000 0.311 366 T C 0.055 174.770 174.700 0.026 0.000 1.183 366 T CA -0.589 61.544 62.100 0.055 0.000 1.020 366 T CB 1.418 70.350 68.868 0.108 0.000 1.165 366 T HN 0.743 nan 8.240 nan 0.000 0.482 367 E N 1.457 121.647 120.200 -0.018 0.000 2.358 367 E HA -0.029 4.324 4.350 0.005 0.000 0.195 367 E C -0.232 176.252 176.600 -0.193 0.000 1.010 367 E CA 0.588 56.908 56.400 -0.132 0.000 0.856 367 E CB -0.219 29.352 29.700 -0.215 0.000 0.795 367 E HN 0.673 nan 8.360 nan 0.000 0.504 368 H N 0.996 120.062 119.070 -0.007 0.000 2.562 368 H HA 0.163 4.722 4.556 0.005 0.000 0.352 368 H C -0.494 174.827 175.328 -0.011 0.000 1.125 368 H CA -0.425 55.621 56.048 -0.003 0.000 1.379 368 H CB 0.862 30.632 29.762 0.013 0.000 1.464 368 H HN -0.024 nan 8.280 nan 0.000 0.563 369 D N 2.829 123.280 120.400 0.085 0.000 2.352 369 D HA 0.026 4.669 4.640 0.005 0.000 0.245 369 D C 0.382 176.665 176.300 -0.028 0.000 1.224 369 D CA -0.196 53.801 54.000 -0.005 0.000 0.879 369 D CB 0.184 40.952 40.800 -0.053 0.000 1.057 369 D HN 0.640 nan 8.370 nan 0.000 0.491 370 I N 0.986 121.548 120.570 -0.014 0.000 3.762 370 I HA 0.122 4.295 4.170 0.005 0.000 0.333 370 I C 1.421 177.451 176.117 -0.144 0.000 1.566 370 I CA -0.514 60.791 61.300 0.009 0.000 1.129 370 I CB 0.181 38.307 38.000 0.210 0.000 1.218 370 I HN 0.104 nan 8.210 nan 0.000 0.456 371 S N 2.615 118.187 115.700 -0.212 0.000 2.383 371 S HA -0.214 4.259 4.470 0.005 0.000 0.229 371 S C 1.917 176.326 174.600 -0.317 0.000 1.030 371 S CA 1.486 59.560 58.200 -0.209 0.000 1.002 371 S CB -0.829 62.264 63.200 -0.178 0.000 0.829 371 S HN 0.788 nan 8.310 nan 0.000 0.467 372 I N -2.852 117.362 120.570 -0.592 0.000 3.001 372 I HA 0.172 4.345 4.170 0.005 0.000 0.268 372 I C 0.772 176.515 176.117 -0.623 0.000 1.267 372 I CA 0.783 61.653 61.300 -0.717 0.000 1.472 372 I CB -0.546 36.824 38.000 -1.050 0.000 1.089 372 I HN 0.072 nan 8.210 nan 0.000 0.468 373 F N 1.156 120.996 119.950 -0.184 0.000 2.639 373 F HA 0.340 4.870 4.527 0.005 0.000 0.302 373 F C 1.420 177.176 175.800 -0.073 0.000 1.097 373 F CA -0.962 56.972 58.000 -0.110 0.000 1.294 373 F CB -0.767 38.191 39.000 -0.070 0.000 1.027 373 F HN -0.067 nan 8.300 nan 0.000 0.550 374 S N 1.209 116.925 115.700 0.027 0.000 2.552 374 S HA 0.021 4.494 4.470 0.005 0.000 0.289 374 S C 1.473 176.079 174.600 0.010 0.000 1.304 374 S CA -0.292 57.913 58.200 0.008 0.000 1.063 374 S CB 0.308 63.486 63.200 -0.035 0.000 0.848 374 S HN 0.452 nan 8.310 nan 0.000 0.499 375 I N 4.193 124.761 120.570 -0.004 0.000 3.291 375 I HA -0.005 4.168 4.170 0.005 0.000 0.279 375 I C 1.049 177.145 176.117 -0.034 0.000 1.294 375 I CA 0.792 62.077 61.300 -0.025 0.000 1.428 375 I CB -0.158 37.809 38.000 -0.056 0.000 1.070 375 I HN 0.720 nan 8.210 nan 0.000 0.478 376 N N 0.595 119.277 118.700 -0.029 0.000 2.236 376 N HA 0.045 4.788 4.740 0.005 0.000 0.196 376 N C 0.033 175.528 175.510 -0.025 0.000 1.114 376 N CA -0.359 52.673 53.050 -0.031 0.000 0.859 376 N CB 0.248 38.717 38.487 -0.031 0.000 0.982 376 N HN 0.313 nan 8.380 nan 0.000 0.493 377 R N 0.965 121.453 120.500 -0.021 0.000 2.543 377 R HA 0.201 4.544 4.340 0.005 0.000 0.277 377 R C -2.103 174.191 176.300 -0.009 0.000 1.074 377 R CA -1.108 54.980 56.100 -0.019 0.000 1.076 377 R CB 0.163 30.451 30.300 -0.020 0.000 0.993 377 R HN -0.149 nan 8.270 nan 0.000 0.459 378 P HA -0.201 nan 4.420 nan 0.000 0.213 378 P C 1.137 178.441 177.300 0.007 0.000 1.170 378 P CA 2.108 65.206 63.100 -0.003 0.000 0.898 378 P CB -0.090 31.607 31.700 -0.005 0.000 0.787 379 A N -1.308 121.521 122.820 0.016 0.000 2.139 379 A HA -0.188 4.135 4.320 0.005 0.000 0.221 379 A C 2.082 179.684 177.584 0.029 0.000 1.159 379 A CA 1.251 53.305 52.037 0.027 0.000 0.662 379 A CB -1.499 17.530 19.000 0.047 0.000 0.796 379 A HN 0.128 nan 8.150 nan 0.000 0.463 380 L N -1.785 119.453 121.223 0.025 0.000 2.095 380 L HA 0.095 4.438 4.340 0.005 0.000 0.204 380 L C 0.883 177.760 176.870 0.012 0.000 1.080 380 L CA 1.852 56.706 54.840 0.023 0.000 0.759 380 L CB -0.240 41.830 42.059 0.017 0.000 0.914 380 L HN 0.460 nan 8.230 nan 0.000 0.439 381 K N 0.404 120.807 120.400 0.005 0.000 3.224 381 K HA -0.154 4.169 4.320 0.005 0.000 0.270 381 K C -0.216 176.381 176.600 -0.005 0.000 1.165 381 K CA 0.482 56.769 56.287 0.001 0.000 0.801 381 K CB -1.223 31.279 32.500 0.004 0.000 1.286 381 K HN 0.301 nan 8.250 nan 0.000 0.500 382 E N 1.571 121.763 120.200 -0.012 0.000 2.313 382 E HA 0.409 4.762 4.350 0.005 0.000 0.276 382 E C -0.281 176.305 176.600 -0.024 0.000 1.031 382 E CA 0.417 56.803 56.400 -0.024 0.000 0.857 382 E CB 1.222 30.900 29.700 -0.037 0.000 1.040 382 E HN 0.366 nan 8.360 nan 0.000 0.408 383 S N 3.365 119.050 115.700 -0.025 0.000 2.688 383 S HA 0.639 5.112 4.470 0.005 0.000 0.275 383 S C -0.741 173.848 174.600 -0.017 0.000 1.175 383 S CA -0.952 57.237 58.200 -0.018 0.000 0.818 383 S CB 0.793 63.989 63.200 -0.008 0.000 1.157 383 S HN 0.384 nan 8.310 nan 0.000 0.482 384 L N 0.911 122.131 121.223 -0.004 0.000 2.333 384 L HA 0.611 4.954 4.340 0.005 0.000 0.269 384 L C 0.065 176.946 176.870 0.020 0.000 1.010 384 L CA -1.117 53.729 54.840 0.010 0.000 0.818 384 L CB 1.588 43.658 42.059 0.017 0.000 1.306 384 L HN 0.630 nan 8.230 nan 0.000 0.430 385 Q N 0.000 119.819 119.800 0.032 0.000 2.315 385 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 385 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 385 Q CB 0.000 28.764 28.738 0.044 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481