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 3kgc_1_A DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLSEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.718 174.700 0.030 0.000 1.109 5 T CA 0.000 62.132 62.100 0.053 0.000 1.349 5 T CB 0.000 68.891 68.868 0.038 0.000 0.612 6 V N 3.218 123.161 119.914 0.049 0.000 2.488 6 V HA 0.314 4.434 4.120 0.000 0.000 0.277 6 V C 0.424 176.530 176.094 0.021 0.000 1.046 6 V CA -0.470 61.794 62.300 -0.061 0.000 0.986 6 V CB 1.383 33.008 31.823 -0.331 0.000 0.989 6 V HN 0.741 nan 8.190 nan 0.000 0.475 7 V N 6.525 126.424 119.914 -0.025 0.000 2.408 7 V HA 0.234 4.355 4.120 0.000 0.000 0.267 7 V C 0.106 176.193 176.094 -0.011 0.000 1.047 7 V CA -0.301 62.000 62.300 0.003 0.000 0.937 7 V CB 1.388 33.203 31.823 -0.014 0.000 0.999 7 V HN 0.606 nan 8.190 nan 0.000 0.472 8 V N 4.541 124.478 119.914 0.038 0.000 2.350 8 V HA 0.307 4.427 4.120 0.000 0.000 0.276 8 V C 0.508 176.589 176.094 -0.022 0.000 1.028 8 V CA -0.198 62.109 62.300 0.011 0.000 0.860 8 V CB 1.688 33.556 31.823 0.075 0.000 0.990 8 V HN 0.911 nan 8.190 nan 0.000 0.453 9 T N 4.023 118.544 114.554 -0.055 0.000 2.889 9 T HA 0.572 4.922 4.350 0.000 0.000 0.291 9 T C -0.117 174.524 174.700 -0.098 0.000 0.995 9 T CA 0.218 62.273 62.100 -0.074 0.000 1.092 9 T CB 1.175 70.000 68.868 -0.072 0.000 0.954 9 T HN 0.927 nan 8.240 nan 0.000 0.506 10 T N 3.330 117.804 114.554 -0.133 0.000 2.645 10 T HA 0.679 5.030 4.350 0.000 0.000 0.300 10 T C -1.820 172.756 174.700 -0.207 0.000 1.210 10 T CA -0.652 61.350 62.100 -0.163 0.000 1.034 10 T CB 1.051 69.822 68.868 -0.161 0.000 1.537 10 T HN 0.671 nan 8.240 nan 0.000 0.492 11 I N 1.295 121.729 120.570 -0.228 0.000 2.722 11 I HA 0.519 4.689 4.170 0.000 0.000 0.295 11 I C -1.276 174.733 176.117 -0.179 0.000 1.161 11 I CA -1.207 59.941 61.300 -0.253 0.000 1.032 11 I CB 1.773 39.505 38.000 -0.446 0.000 1.244 11 I HN 0.577 nan 8.210 nan 0.000 0.421 12 L N 6.111 127.254 121.223 -0.133 0.000 2.433 12 L HA 0.318 4.658 4.340 0.000 0.000 0.284 12 L C -0.611 176.248 176.870 -0.019 0.000 1.120 12 L CA 0.380 55.181 54.840 -0.065 0.000 0.879 12 L CB -0.011 42.029 42.059 -0.032 0.000 1.232 12 L HN 0.474 nan 8.230 nan 0.000 0.454 13 E N 2.192 122.401 120.200 0.015 0.000 2.313 13 E HA 0.295 4.645 4.350 0.000 0.000 0.280 13 E C -1.196 175.453 176.600 0.083 0.000 0.898 13 E CA -0.367 56.090 56.400 0.096 0.000 0.803 13 E CB 1.512 31.302 29.700 0.151 0.000 1.286 13 E HN 0.369 nan 8.360 nan 0.000 0.401 14 S N 5.346 121.039 115.700 -0.013 0.000 2.580 14 S HA 0.319 4.789 4.470 0.000 0.000 0.274 14 S C -1.921 172.268 174.600 -0.685 0.000 1.329 14 S CA -0.956 57.075 58.200 -0.280 0.000 1.036 14 S CB 1.014 64.122 63.200 -0.154 0.000 0.919 14 S HN 0.516 nan 8.310 nan 0.000 0.515 15 P HA 0.194 nan 4.420 nan 0.000 0.249 15 P C -0.140 176.659 177.300 -0.835 0.000 1.583 15 P CA -0.008 62.470 63.100 -1.037 0.000 0.988 15 P CB -0.111 30.841 31.700 -1.246 0.000 1.530 16 Y N 0.004 120.069 120.300 -0.392 0.000 2.176 16 Y HA 0.021 4.571 4.550 0.000 0.000 0.291 16 Y C 1.383 177.127 175.900 -0.261 0.000 1.122 16 Y CA 1.026 58.995 58.100 -0.218 0.000 1.128 16 Y CB -0.075 38.337 38.460 -0.080 0.000 1.005 16 Y HN -0.245 nan 8.280 nan 0.000 0.509 17 V N 1.226 121.101 119.914 -0.065 0.000 2.711 17 V HA 0.351 4.471 4.120 0.000 0.000 0.304 17 V C -0.882 175.174 176.094 -0.065 0.000 1.097 17 V CA -0.932 61.305 62.300 -0.105 0.000 0.906 17 V CB 1.627 33.371 31.823 -0.131 0.000 1.015 17 V HN 0.074 nan 8.190 nan 0.000 0.427 18 M N 4.205 123.786 119.600 -0.031 0.000 2.457 18 M HA 0.668 5.148 4.480 0.000 0.000 0.300 18 M C -0.622 175.766 176.300 0.146 0.000 1.141 18 M CA -0.609 54.710 55.300 0.031 0.000 0.901 18 M CB 2.304 34.901 32.600 -0.005 0.000 1.687 18 M HN 0.370 nan 8.290 nan 0.000 0.449 19 M N 2.695 122.382 119.600 0.145 0.000 2.269 19 M HA 0.175 4.656 4.480 0.000 0.000 0.350 19 M C -0.006 176.358 176.300 0.107 0.000 1.429 19 M CA 0.411 55.755 55.300 0.072 0.000 1.063 19 M CB 0.225 32.760 32.600 -0.108 0.000 1.841 19 M HN 0.577 nan 8.290 nan 0.000 0.455 20 K N 2.357 122.819 120.400 0.103 0.000 2.469 20 K HA -0.001 4.319 4.320 0.000 0.000 0.274 20 K C 1.349 178.053 176.600 0.173 0.000 0.983 20 K CA 0.226 56.588 56.287 0.125 0.000 0.974 20 K CB 0.427 32.978 32.500 0.085 0.000 0.913 20 K HN 0.715 nan 8.250 nan 0.000 0.493 21 K N 2.231 122.701 120.400 0.118 0.000 2.211 21 K HA -0.154 4.166 4.320 0.000 0.000 0.204 21 K C 0.966 177.561 176.600 -0.007 0.000 1.047 21 K CA 2.086 58.423 56.287 0.082 0.000 0.935 21 K CB -0.815 31.719 32.500 0.056 0.000 0.728 21 K HN 0.833 nan 8.250 nan 0.000 0.452 22 N N 0.236 118.922 118.700 -0.023 0.000 2.389 22 N HA 0.020 4.760 4.740 0.000 0.000 0.260 22 N C 0.811 176.241 175.510 -0.133 0.000 1.191 22 N CA 0.391 53.381 53.050 -0.101 0.000 0.885 22 N CB -0.582 37.876 38.487 -0.048 0.000 1.162 22 N HN 0.737 nan 8.380 nan 0.000 0.512 23 H N -1.496 117.544 119.070 -0.049 0.000 2.457 23 H HA -0.012 4.544 4.556 0.000 0.000 0.297 23 H C 1.838 177.117 175.328 -0.082 0.000 1.092 23 H CA 1.892 57.883 56.048 -0.094 0.000 1.309 23 H CB -0.525 29.158 29.762 -0.133 0.000 1.382 23 H HN 0.367 nan 8.280 nan 0.000 0.535 24 E N 1.223 121.196 120.200 -0.379 0.000 2.110 24 E HA -0.093 4.257 4.350 0.000 0.000 0.193 24 E C 2.470 179.016 176.600 -0.090 0.000 0.988 24 E CA 2.162 58.452 56.400 -0.183 0.000 0.804 24 E CB -1.173 nan 29.700 nan 0.000 0.745 24 E HN 0.831 nan 8.360 nan 0.000 0.458 25 M N -0.190 119.354 119.600 -0.094 0.000 2.682 25 M HA 0.583 5.063 4.480 0.000 0.000 0.235 25 M C 0.989 177.265 176.300 -0.039 0.000 1.114 25 M CA 0.629 55.895 55.300 -0.056 0.000 1.053 25 M CB -0.846 31.723 32.600 -0.052 0.000 1.599 25 M HN 0.309 nan 8.290 nan 0.000 0.520 26 L N -0.620 120.580 121.223 -0.038 0.000 2.309 26 L HA 0.913 5.253 4.340 0.000 0.000 0.261 26 L C 0.205 177.052 176.870 -0.038 0.000 1.021 26 L CA -0.762 54.057 54.840 -0.035 0.000 0.823 26 L CB 1.983 44.019 42.059 -0.039 0.000 1.366 26 L HN 0.390 nan 8.230 nan 0.000 0.423 27 E N -0.155 120.021 120.200 -0.041 0.000 2.343 27 E HA 0.700 5.051 4.350 0.000 0.000 0.270 27 E C 0.179 176.753 176.600 -0.043 0.000 0.895 27 E CA -0.351 56.026 56.400 -0.037 0.000 0.767 27 E CB 1.562 nan 29.700 nan 0.000 1.248 27 E HN 1.157 nan 8.360 nan 0.000 0.440 28 G N 1.304 110.087 108.800 -0.028 0.000 2.574 28 G HA2 -0.346 3.614 3.960 0.000 0.000 0.286 28 G HA3 -0.346 3.614 3.960 0.000 0.000 0.286 28 G C 0.941 175.859 174.900 0.031 0.000 1.212 28 G CA 0.674 45.775 45.100 0.001 0.000 0.979 28 G HN 0.909 nan 8.290 nan 0.000 0.557 29 N N 1.598 120.321 118.700 0.039 0.000 2.289 29 N HA 0.055 4.796 4.740 0.000 0.000 0.184 29 N C 2.361 177.936 175.510 0.108 0.000 1.016 29 N CA 2.297 55.423 53.050 0.125 0.000 0.872 29 N CB -0.678 37.808 38.487 -0.001 0.000 0.973 29 N HN 1.030 nan 8.380 nan 0.000 0.433 30 E N 1.289 121.497 120.200 0.013 0.000 2.409 30 E HA -0.075 4.275 4.350 0.000 0.000 0.198 30 E C 1.900 178.464 176.600 -0.060 0.000 1.024 30 E CA 0.672 57.071 56.400 -0.000 0.000 0.861 30 E CB -0.702 28.991 29.700 -0.012 0.000 0.788 30 E HN 0.442 nan 8.360 nan 0.000 0.521 31 R N -1.342 119.035 120.500 -0.206 0.000 2.193 31 R HA 0.025 4.365 4.340 0.000 0.000 0.229 31 R C -0.116 175.898 176.300 -0.476 0.000 1.110 31 R CA 0.785 56.629 56.100 -0.427 0.000 0.988 31 R CB -0.130 29.693 30.300 -0.795 0.000 0.871 31 R HN 0.520 nan 8.270 nan 0.000 0.458 32 Y N 0.104 120.426 120.300 0.038 0.000 2.509 32 Y HA 0.298 4.848 4.550 0.000 0.000 0.341 32 Y C 0.061 175.979 175.900 0.030 0.000 1.038 32 Y CA -1.443 56.669 58.100 0.020 0.000 1.089 32 Y CB 1.384 39.843 38.460 -0.001 0.000 1.241 32 Y HN -0.018 nan 8.280 nan 0.000 0.468 33 E N 0.282 120.585 120.200 0.172 0.000 2.408 33 E HA 0.854 5.205 4.350 0.000 0.000 0.275 33 E C -0.703 175.774 176.600 -0.206 0.000 0.935 33 E CA -1.239 55.214 56.400 0.088 0.000 0.775 33 E CB 2.771 32.603 29.700 0.221 0.000 1.277 33 E HN 0.893 nan 8.360 nan 0.000 0.455 34 G N 0.150 108.584 108.800 -0.610 0.000 2.369 34 G HA2 -0.117 3.844 3.960 0.000 0.000 0.307 34 G HA3 -0.117 3.844 3.960 0.000 0.000 0.307 34 G C -0.638 173.494 174.900 -1.281 0.000 1.327 34 G CA -0.318 43.912 45.100 -1.450 0.000 0.963 34 G HN 0.606 nan 8.290 nan 0.000 0.590 35 Y N -0.080 119.318 120.300 -1.503 0.000 2.128 35 Y HA -0.134 4.416 4.550 0.000 0.000 0.284 35 Y C 2.926 178.712 175.900 -0.190 0.000 1.154 35 Y CA 3.095 60.815 58.100 -0.634 0.000 1.149 35 Y CB -0.398 37.947 38.460 -0.191 0.000 0.976 35 Y HN 0.537 nan 8.280 nan 0.000 0.505 36 C N -1.040 118.319 119.300 0.098 0.000 2.448 36 C HA -0.049 4.411 4.460 0.000 0.000 0.280 36 C C 2.748 177.690 174.990 -0.080 0.000 1.398 36 C CA 0.734 59.786 59.018 0.056 0.000 1.774 36 C CB -1.121 26.693 27.740 0.123 0.000 1.888 36 C HN 0.502 nan 8.230 nan 0.000 0.519 37 V N 1.294 121.152 119.914 -0.093 0.000 2.307 37 V HA -0.186 3.934 4.120 0.000 0.000 0.245 37 V C 2.124 178.215 176.094 -0.006 0.000 1.045 37 V CA 2.176 64.465 62.300 -0.018 0.000 1.024 37 V CB -0.671 31.164 31.823 0.019 0.000 0.651 37 V HN 0.434 nan 8.190 nan 0.000 0.449 38 D N 0.014 120.397 120.400 -0.028 0.000 2.117 38 D HA -0.154 4.487 4.640 0.000 0.000 0.197 38 D C 1.960 178.194 176.300 -0.111 0.000 0.987 38 D CA 1.140 55.138 54.000 -0.003 0.000 0.829 38 D CB -0.353 40.502 40.800 0.093 0.000 0.961 38 D HN 0.322 nan 8.370 nan 0.000 0.460 39 L N 0.955 122.033 121.223 -0.241 0.000 2.046 39 L HA -0.070 4.270 4.340 0.000 0.000 0.208 39 L C 2.125 178.856 176.870 -0.231 0.000 1.077 39 L CA 1.740 56.406 54.840 -0.289 0.000 0.747 39 L CB -0.877 40.929 42.059 -0.421 0.000 0.896 39 L HN -0.017 nan 8.230 nan 0.000 0.432 40 A N -0.472 122.216 122.820 -0.220 0.000 1.908 40 A HA -0.159 4.162 4.320 0.000 0.000 0.218 40 A C 2.461 179.787 177.584 -0.429 0.000 1.181 40 A CA 2.001 53.841 52.037 -0.328 0.000 0.627 40 A CB -1.211 17.614 19.000 -0.292 0.000 0.818 40 A HN 0.581 nan 8.150 nan 0.000 0.445 41 A N -0.608 122.108 122.820 -0.172 0.000 1.902 41 A HA -0.152 4.168 4.320 0.000 0.000 0.217 41 A C 1.987 179.514 177.584 -0.095 0.000 1.181 41 A CA 1.664 53.679 52.037 -0.036 0.000 0.623 41 A CB -0.394 18.660 19.000 0.089 0.000 0.818 41 A HN 0.505 nan 8.150 nan 0.000 0.443 42 E N -0.172 119.976 120.200 -0.086 0.000 2.072 42 E HA -0.111 4.239 4.350 0.000 0.000 0.190 42 E C 2.070 178.666 176.600 -0.005 0.000 0.982 42 E CA 0.812 57.207 56.400 -0.008 0.000 0.803 42 E CB -0.296 29.395 29.700 -0.015 0.000 0.755 42 E HN 0.551 nan 8.360 nan 0.000 0.453 43 I N 1.209 121.699 120.570 -0.134 0.000 2.179 43 I HA -0.208 3.962 4.170 0.000 0.000 0.242 43 I C 2.487 178.400 176.117 -0.340 0.000 1.088 43 I CA 1.023 62.237 61.300 -0.144 0.000 1.357 43 I CB -1.368 36.563 38.000 -0.116 0.000 1.051 43 I HN -0.054 nan 8.210 nan 0.000 0.409 44 A N 0.797 123.243 122.820 -0.624 0.000 1.908 44 A HA -0.265 4.055 4.320 0.000 0.000 0.218 44 A C 2.466 179.674 177.584 -0.628 0.000 1.181 44 A CA 2.037 53.374 52.037 -1.166 0.000 0.627 44 A CB -0.591 17.904 19.000 -0.842 0.000 0.818 44 A HN 0.405 nan 8.150 nan 0.000 0.445 45 K N -1.257 118.958 120.400 -0.309 0.000 2.026 45 K HA -0.230 4.090 4.320 0.000 0.000 0.208 45 K C 1.908 178.357 176.600 -0.252 0.000 1.048 45 K CA 1.898 58.049 56.287 -0.227 0.000 0.929 45 K CB -0.310 32.082 32.500 -0.181 0.000 0.713 45 K HN 0.634 nan 8.250 nan 0.000 0.439 46 H N -1.084 117.888 119.070 -0.164 0.000 2.423 46 H HA -0.034 4.522 4.556 0.000 0.000 0.297 46 H C 1.887 177.162 175.328 -0.087 0.000 1.075 46 H CA 1.633 57.620 56.048 -0.102 0.000 1.342 46 H CB 0.103 29.820 29.762 -0.075 0.000 1.395 46 H HN 0.247 nan 8.280 nan 0.000 0.530 47 C N -0.725 118.549 119.300 -0.042 0.000 2.673 47 C HA 0.345 4.805 4.460 0.000 0.000 0.264 47 C C 1.569 176.578 174.990 0.032 0.000 1.304 47 C CA 0.624 59.661 59.018 0.033 0.000 1.727 47 C CB -0.577 27.270 27.740 0.179 0.000 1.932 47 C HN 0.844 nan 8.230 nan 0.000 0.563 48 G N 1.709 110.442 108.800 -0.112 0.000 2.291 48 G HA2 -0.206 3.754 3.960 0.000 0.000 0.271 48 G HA3 -0.206 3.754 3.960 0.000 0.000 0.271 48 G C -0.358 174.583 174.900 0.067 0.000 1.099 48 G CA 0.386 45.462 45.100 -0.040 0.000 0.919 48 G HN 0.736 nan 8.290 nan 0.000 0.496 49 F N -1.623 118.356 119.950 0.048 0.000 2.588 49 F HA 0.883 5.411 4.527 0.000 0.000 0.314 49 F C -0.126 175.756 175.800 0.136 0.000 1.069 49 F CA -2.373 55.668 58.000 0.069 0.000 0.931 49 F CB 1.254 40.287 39.000 0.055 0.000 1.260 49 F HN 0.032 nan 8.300 nan 0.000 0.465 50 K N 1.649 122.290 120.400 0.402 0.000 2.118 50 K HA 0.521 4.841 4.320 0.000 0.000 0.267 50 K C -1.574 175.312 176.600 0.478 0.000 0.991 50 K CA -0.731 55.747 56.287 0.318 0.000 0.916 50 K CB 1.489 34.066 32.500 0.128 0.000 1.041 50 K HN 0.807 nan 8.250 nan 0.000 0.455 51 Y N -2.730 117.695 120.300 0.209 0.000 2.597 51 Y HA 0.568 5.118 4.550 0.000 0.000 0.340 51 Y C -1.165 174.797 175.900 0.103 0.000 1.097 51 Y CA -1.250 56.963 58.100 0.189 0.000 1.037 51 Y CB 1.370 40.016 38.460 0.311 0.000 1.305 51 Y HN 0.207 nan 8.280 nan 0.000 0.463 52 K N 3.278 123.756 120.400 0.131 0.000 2.463 52 K HA 0.610 4.930 4.320 0.000 0.000 0.255 52 K C -1.360 175.327 176.600 0.146 0.000 0.942 52 K CA -0.645 55.671 56.287 0.049 0.000 0.814 52 K CB 0.839 33.358 32.500 0.030 0.000 1.122 52 K HN 0.865 nan 8.250 nan 0.000 0.425 53 L N 4.037 125.352 121.223 0.153 0.000 2.360 53 L HA 0.400 4.740 4.340 0.000 0.000 0.276 53 L C 0.712 177.596 176.870 0.023 0.000 1.121 53 L CA -0.161 54.736 54.840 0.094 0.000 0.845 53 L CB 1.165 43.260 42.059 0.060 0.000 1.143 53 L HN 0.908 nan 8.230 nan 0.000 0.452 54 T N 0.942 115.474 114.554 -0.038 0.000 2.879 54 T HA 0.524 4.875 4.350 0.000 0.000 0.290 54 T C -0.319 174.316 174.700 -0.108 0.000 0.993 54 T CA -0.872 61.203 62.100 -0.041 0.000 0.975 54 T CB 1.484 70.346 68.868 -0.010 0.000 0.981 54 T HN 0.160 nan 8.240 nan 0.000 0.439 55 I N 3.578 124.078 120.570 -0.117 0.000 2.471 55 I HA 0.142 4.312 4.170 0.000 0.000 0.286 55 I C 1.206 177.272 176.117 -0.085 0.000 1.079 55 I CA -0.788 60.431 61.300 -0.136 0.000 1.398 55 I CB 0.976 38.907 38.000 -0.114 0.000 1.403 55 I HN 0.657 nan 8.210 nan 0.000 0.530 56 V N 7.748 127.600 119.914 -0.103 0.000 2.584 56 V HA 0.025 4.145 4.120 0.000 0.000 0.303 56 V C 1.620 177.685 176.094 -0.049 0.000 1.035 56 V CA 0.879 63.134 62.300 -0.075 0.000 1.172 56 V CB 0.956 32.718 31.823 -0.101 0.000 0.896 56 V HN 1.039 nan 8.190 nan 0.000 0.486 57 G N 4.990 113.777 108.800 -0.023 0.000 2.440 57 G HA2 -0.241 3.720 3.960 0.000 0.000 0.218 57 G HA3 -0.241 3.720 3.960 0.000 0.000 0.218 57 G C 0.877 175.773 174.900 -0.006 0.000 1.154 57 G CA 0.943 46.037 45.100 -0.010 0.000 0.767 57 G HN 1.015 nan 8.290 nan 0.000 0.552 58 D N -0.978 119.420 120.400 -0.003 0.000 2.349 58 D HA 0.231 4.871 4.640 0.000 0.000 0.214 58 D C 1.671 177.970 176.300 -0.002 0.000 1.063 58 D CA 0.470 54.474 54.000 0.006 0.000 0.847 58 D CB -0.582 40.233 40.800 0.024 0.000 0.933 58 D HN 0.485 nan 8.370 nan 0.000 0.513 59 G N 0.275 109.056 108.800 -0.031 0.000 2.168 59 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 59 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 59 G C 0.068 174.928 174.900 -0.066 0.000 0.997 59 G CA 0.519 45.587 45.100 -0.054 0.000 0.708 59 G HN 0.497 nan 8.290 nan 0.000 0.520 60 K N -1.559 118.809 120.400 -0.052 0.000 2.221 60 K HA 0.618 4.938 4.320 0.000 0.000 0.243 60 K C 0.691 177.252 176.600 -0.065 0.000 0.968 60 K CA -1.053 55.237 56.287 0.004 0.000 0.846 60 K CB 1.142 33.691 32.500 0.083 0.000 1.141 60 K HN 0.018 nan 8.250 nan 0.000 0.434 61 Y N 0.554 120.889 120.300 0.058 0.000 2.153 61 Y HA 0.073 4.623 4.550 0.000 0.000 0.289 61 Y C 1.162 177.115 175.900 0.089 0.000 1.119 61 Y CA 1.182 59.314 58.100 0.054 0.000 1.116 61 Y CB 0.424 38.916 38.460 0.053 0.000 1.004 61 Y HN 0.775 nan 8.280 nan 0.000 0.501 62 G N -0.893 108.086 108.800 0.300 0.000 2.220 62 G HA2 0.487 4.448 3.960 0.000 0.000 0.232 62 G HA3 0.487 4.448 3.960 0.000 0.000 0.232 62 G C -1.798 173.318 174.900 0.359 0.000 1.680 62 G CA -0.480 44.798 45.100 0.296 0.000 0.922 62 G HN 0.453 nan 8.290 nan 0.000 0.723 63 A N 2.127 125.144 122.820 0.329 0.000 2.594 63 A HA 0.927 5.247 4.320 0.000 0.000 0.291 63 A C -0.212 177.298 177.584 -0.123 0.000 1.105 63 A CA -0.789 51.351 52.037 0.172 0.000 0.694 63 A CB 1.759 20.790 19.000 0.052 0.000 1.291 63 A HN 1.103 nan 8.150 nan 0.000 0.410 64 R N 1.576 121.660 120.500 -0.694 0.000 2.196 64 R HA 0.166 4.506 4.340 0.000 0.000 0.340 64 R C -0.808 175.222 176.300 -0.450 0.000 1.043 64 R CA -0.427 55.061 56.100 -1.021 0.000 0.883 64 R CB 0.408 29.763 30.300 -1.574 0.000 1.078 64 R HN 0.854 nan 8.270 nan 0.000 0.462 65 D N 3.483 123.713 120.400 -0.283 0.000 2.493 65 D HA -0.071 4.570 4.640 0.000 0.000 0.240 65 D C 0.751 176.959 176.300 -0.153 0.000 1.142 65 D CA 0.402 54.310 54.000 -0.153 0.000 0.872 65 D CB 1.362 42.108 40.800 -0.090 0.000 1.173 65 D HN 0.696 nan 8.370 nan 0.000 0.467 66 A N 3.737 126.493 122.820 -0.107 0.000 1.877 66 A HA -0.156 4.164 4.320 0.000 0.000 0.216 66 A C 1.977 179.521 177.584 -0.067 0.000 1.186 66 A CA 2.437 54.422 52.037 -0.086 0.000 0.620 66 A CB -0.780 18.189 19.000 -0.052 0.000 0.822 66 A HN 0.763 nan 8.150 nan 0.000 0.443 67 D N -2.272 118.097 120.400 -0.052 0.000 2.214 67 D HA -0.012 4.628 4.640 0.000 0.000 0.217 67 D C 2.062 178.336 176.300 -0.043 0.000 0.973 67 D CA 1.496 55.474 54.000 -0.038 0.000 0.880 67 D CB -1.104 nan 40.800 nan 0.000 1.031 67 D HN 0.321 nan 8.370 nan 0.000 0.468 68 T N -0.955 113.571 114.554 -0.046 0.000 2.833 68 T HA 0.121 4.471 4.350 0.000 0.000 0.269 68 T C 2.116 176.785 174.700 -0.051 0.000 1.054 68 T CA 3.738 65.812 62.100 -0.044 0.000 1.135 68 T CB -0.414 68.430 68.868 -0.040 0.000 0.869 68 T HN 1.016 nan 8.240 nan 0.000 0.466 69 K N -0.371 119.977 120.400 -0.087 0.000 3.553 69 K HA -0.165 4.155 4.320 0.000 0.000 0.303 69 K C 0.288 176.817 176.600 -0.119 0.000 1.327 69 K CA 1.390 57.609 56.287 -0.114 0.000 0.983 69 K CB -2.757 nan 32.500 nan 0.000 1.275 69 K HN 0.592 nan 8.250 nan 0.000 0.453 70 I N 0.085 120.615 120.570 -0.067 0.000 2.396 70 I HA 0.480 4.650 4.170 0.000 0.000 0.292 70 I C 0.798 176.948 176.117 0.055 0.000 0.999 70 I CA -1.047 60.297 61.300 0.073 0.000 1.310 70 I CB 1.082 39.094 38.000 0.019 0.000 1.404 70 I HN 0.343 nan 8.210 nan 0.000 0.496 71 W N 5.950 127.429 121.300 0.298 0.000 2.216 71 W HA 0.131 4.791 4.660 0.000 0.000 0.326 71 W C 0.556 177.204 176.519 0.216 0.000 1.319 71 W CA -0.058 57.406 57.345 0.199 0.000 1.213 71 W CB 0.294 29.809 29.460 0.091 0.000 1.171 71 W HN 0.534 nan 8.180 nan 0.000 0.557 72 N N 1.448 120.362 118.700 0.356 0.000 2.741 72 N HA 0.772 5.512 4.740 0.000 0.000 0.310 72 N C 0.571 176.215 175.510 0.223 0.000 1.295 72 N CA 0.006 53.198 53.050 0.238 0.000 0.893 72 N CB 0.005 38.574 38.487 0.137 0.000 1.247 72 N HN 0.697 nan 8.380 nan 0.000 0.596 73 G N -0.641 108.242 108.800 0.138 0.000 2.601 73 G HA2 -0.319 3.642 3.960 0.000 0.000 0.261 73 G HA3 -0.319 3.642 3.960 0.000 0.000 0.261 73 G C 0.689 175.624 174.900 0.059 0.000 1.289 73 G CA 0.600 45.751 45.100 0.086 0.000 0.920 73 G HN 0.674 nan 8.290 nan 0.000 0.571 74 M N -0.609 118.997 119.600 0.010 0.000 2.159 74 M HA -0.105 4.375 4.480 0.000 0.000 0.263 74 M C 2.809 179.088 176.300 -0.036 0.000 1.063 74 M CA 2.000 57.283 55.300 -0.028 0.000 1.110 74 M CB -0.584 31.980 32.600 -0.060 0.000 1.374 74 M HN 0.382 nan 8.290 nan 0.000 0.411 75 V N 0.395 120.306 119.914 -0.005 0.000 2.287 75 V HA -0.232 3.888 4.120 0.000 0.000 0.248 75 V C 2.585 178.592 176.094 -0.145 0.000 1.053 75 V CA 2.283 64.513 62.300 -0.117 0.000 1.027 75 V CB -1.687 30.086 31.823 -0.083 0.000 0.646 75 V HN 0.639 nan 8.190 nan 0.000 0.447 76 G N -0.767 108.069 108.800 0.060 0.000 2.422 76 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 76 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 76 G C 1.441 176.402 174.900 0.101 0.000 1.146 76 G CA 0.749 45.942 45.100 0.154 0.000 0.769 76 G HN 0.580 nan 8.290 nan 0.000 0.547 77 E N 0.080 120.315 120.200 0.058 0.000 2.118 77 E HA -0.075 4.275 4.350 0.000 0.000 0.195 77 E C 2.541 179.114 176.600 -0.044 0.000 0.992 77 E CA 0.564 56.983 56.400 0.031 0.000 0.804 77 E CB -0.165 29.535 29.700 0.000 0.000 0.741 77 E HN 0.425 nan 8.360 nan 0.000 0.458 78 L N 0.372 121.520 121.223 -0.126 0.000 2.023 78 L HA -0.146 4.194 4.340 0.000 0.000 0.205 78 L C 2.551 179.274 176.870 -0.245 0.000 1.073 78 L CA 0.670 55.398 54.840 -0.187 0.000 0.745 78 L CB -0.506 41.405 42.059 -0.246 0.000 0.900 78 L HN 0.015 nan 8.230 nan 0.000 0.435 79 V N -0.863 118.818 119.914 -0.389 0.000 2.332 79 V HA -0.305 3.815 4.120 0.000 0.000 0.248 79 V C 1.899 177.684 176.094 -0.516 0.000 1.055 79 V CA 1.864 63.816 62.300 -0.580 0.000 1.038 79 V CB -0.665 30.595 31.823 -0.938 0.000 0.651 79 V HN 0.370 nan 8.190 nan 0.000 0.450 80 Y N 0.087 120.366 120.300 -0.035 0.000 2.466 80 Y HA 0.470 5.020 4.550 0.000 0.000 0.272 80 Y C 1.813 177.699 175.900 -0.023 0.000 1.169 80 Y CA 0.136 58.230 58.100 -0.010 0.000 1.285 80 Y CB -0.193 38.278 38.460 0.018 0.000 1.078 80 Y HN 0.308 nan 8.280 nan 0.000 0.523 81 G N 0.062 108.881 108.800 0.032 0.000 2.132 81 G HA2 -0.271 3.690 3.960 0.000 0.000 0.228 81 G HA3 -0.271 3.690 3.960 0.000 0.000 0.228 81 G C 1.279 176.185 174.900 0.011 0.000 1.000 81 G CA 0.329 45.431 45.100 0.003 0.000 0.693 81 G HN 0.239 nan 8.290 nan 0.000 0.515 82 K N -0.327 120.089 120.400 0.026 0.000 2.243 82 K HA 0.469 4.790 4.320 0.000 0.000 0.201 82 K C 1.260 177.854 176.600 -0.010 0.000 1.051 82 K CA 1.260 57.557 56.287 0.018 0.000 0.970 82 K CB 0.334 32.858 32.500 0.040 0.000 0.755 82 K HN 1.032 nan 8.250 nan 0.000 0.465 83 A N 0.697 123.498 122.820 -0.032 0.000 2.469 83 A HA 0.415 4.735 4.320 0.000 0.000 0.299 83 A C -0.293 177.241 177.584 -0.083 0.000 1.098 83 A CA -0.653 51.352 52.037 -0.054 0.000 0.737 83 A CB 1.264 20.230 19.000 -0.057 0.000 1.312 83 A HN -0.075 nan 8.150 nan 0.000 0.414 84 D N -0.136 120.204 120.400 -0.099 0.000 2.301 84 D HA 0.199 4.840 4.640 0.000 0.000 0.206 84 D C 0.002 176.206 176.300 -0.160 0.000 0.979 84 D CA 1.220 55.138 54.000 -0.136 0.000 0.874 84 D CB 0.699 41.400 40.800 -0.166 0.000 0.968 84 D HN 0.461 nan 8.370 nan 0.000 0.510 85 I N -0.271 120.213 120.570 -0.144 0.000 2.842 85 I HA 0.408 4.579 4.170 0.000 0.000 0.297 85 I C -1.992 174.058 176.117 -0.112 0.000 1.380 85 I CA -0.798 60.417 61.300 -0.142 0.000 1.018 85 I CB 2.136 40.043 38.000 -0.154 0.000 1.311 85 I HN -0.207 nan 8.210 nan 0.000 0.439 86 A N 7.784 130.537 122.820 -0.111 0.000 2.303 86 A HA 0.810 5.130 4.320 0.000 0.000 0.320 86 A C -1.033 176.526 177.584 -0.041 0.000 1.192 86 A CA -0.407 51.581 52.037 -0.082 0.000 0.821 86 A CB 0.629 19.574 19.000 -0.091 0.000 1.188 86 A HN 0.560 nan 8.150 nan 0.000 0.492 87 I N 2.470 123.014 120.570 -0.044 0.000 2.466 87 I HA 0.608 4.778 4.170 0.000 0.000 0.279 87 I C 0.167 176.268 176.117 -0.027 0.000 1.033 87 I CA 0.064 61.340 61.300 -0.041 0.000 1.123 87 I CB 1.300 39.241 38.000 -0.098 0.000 1.237 87 I HN 0.802 nan 8.210 nan 0.000 0.460 88 A N 7.408 130.256 122.820 0.046 0.000 2.566 88 A HA 0.701 5.021 4.320 0.000 0.000 0.290 88 A C -2.843 174.705 177.584 -0.060 0.000 1.071 88 A CA -0.976 51.048 52.037 -0.021 0.000 0.658 88 A CB 1.394 20.351 19.000 -0.072 0.000 1.285 88 A HN 0.340 nan 8.150 nan 0.000 0.427 89 P HA 0.286 nan 4.420 nan 0.000 0.235 89 P C -0.849 175.959 177.300 -0.820 0.000 1.765 89 P CA 0.242 62.528 63.100 -1.357 0.000 1.034 89 P CB -0.371 30.222 31.700 -1.844 0.000 1.984 90 L N 2.281 123.367 121.223 -0.229 0.000 2.265 90 L HA 0.361 4.701 4.340 0.000 0.000 0.289 90 L C 0.051 177.079 176.870 0.262 0.000 1.033 90 L CA 0.001 54.934 54.840 0.155 0.000 0.814 90 L CB 1.096 43.322 42.059 0.279 0.000 1.203 90 L HN -0.043 nan 8.230 nan 0.000 0.423 91 T N 6.148 120.817 114.554 0.190 0.000 2.884 91 T HA 0.366 4.716 4.350 0.000 0.000 0.298 91 T C 0.517 175.055 174.700 -0.270 0.000 0.998 91 T CA -0.041 62.083 62.100 0.041 0.000 1.124 91 T CB 0.162 69.014 68.868 -0.026 0.000 0.931 91 T HN 0.404 nan 8.240 nan 0.000 0.531 92 I N 4.296 124.525 120.570 -0.568 0.000 2.505 92 I HA 0.201 4.371 4.170 0.000 0.000 0.287 92 I C 1.134 176.924 176.117 -0.544 0.000 1.104 92 I CA 0.084 60.745 61.300 -1.065 0.000 1.387 92 I CB 0.037 37.568 38.000 -0.781 0.000 1.404 92 I HN 0.712 nan 8.210 nan 0.000 0.528 93 T N 2.833 117.129 114.554 -0.430 0.000 2.896 93 T HA 0.335 4.685 4.350 0.000 0.000 0.297 93 T C 0.443 175.105 174.700 -0.063 0.000 1.108 93 T CA -0.911 61.096 62.100 -0.155 0.000 1.004 93 T CB 1.746 70.589 68.868 -0.042 0.000 1.159 93 T HN 0.378 nan 8.240 nan 0.000 0.499 94 L N 2.636 123.843 121.223 -0.026 0.000 1.989 94 L HA -0.020 4.320 4.340 0.000 0.000 0.211 94 L C 2.673 179.580 176.870 0.062 0.000 1.071 94 L CA 2.673 57.519 54.840 0.009 0.000 0.749 94 L CB -0.957 41.102 42.059 -0.000 0.000 0.890 94 L HN 0.796 nan 8.230 nan 0.000 0.431 95 V N -2.391 117.582 119.914 0.098 0.000 2.490 95 V HA -0.205 3.915 4.120 0.000 0.000 0.250 95 V C 2.564 178.795 176.094 0.229 0.000 1.061 95 V CA 1.843 64.259 62.300 0.194 0.000 1.064 95 V CB -1.081 30.887 31.823 0.242 0.000 0.670 95 V HN 0.482 nan 8.190 nan 0.000 0.461 96 R N 0.141 120.743 120.500 0.169 0.000 2.090 96 R HA -0.013 4.328 4.340 0.000 0.000 0.228 96 R C 2.440 178.792 176.300 0.087 0.000 1.110 96 R CA 1.435 57.579 56.100 0.073 0.000 0.973 96 R CB -0.347 30.112 30.300 0.265 0.000 0.869 96 R HN 0.562 nan 8.270 nan 0.000 0.440 97 E N 0.894 121.196 120.200 0.169 0.000 2.338 97 E HA -0.178 4.173 4.350 0.000 0.000 0.197 97 E C 1.438 178.065 176.600 0.045 0.000 1.007 97 E CA 0.860 57.349 56.400 0.149 0.000 0.849 97 E CB 0.118 29.889 29.700 0.118 0.000 0.774 97 E HN 0.468 nan 8.360 nan 0.000 0.506 98 E N 0.075 120.296 120.200 0.036 0.000 2.268 98 E HA -0.114 4.236 4.350 0.000 0.000 0.195 98 E C 1.934 178.515 176.600 -0.031 0.000 0.995 98 E CA 1.183 57.597 56.400 0.025 0.000 0.836 98 E CB 0.304 30.049 29.700 0.075 0.000 0.763 98 E HN 0.191 nan 8.360 nan 0.000 0.491 99 V N -2.158 117.679 119.914 -0.129 0.000 3.497 99 V HA 0.286 4.407 4.120 0.000 0.000 0.272 99 V C 0.549 176.456 176.094 -0.312 0.000 1.474 99 V CA -0.433 61.718 62.300 -0.248 0.000 1.025 99 V CB -0.152 31.406 31.823 -0.442 0.000 0.820 99 V HN 0.123 nan 8.190 nan 0.000 0.437 100 I N -2.632 117.764 120.570 -0.289 0.000 3.174 100 I HA 0.775 4.945 4.170 0.000 0.000 0.313 100 I C -1.556 174.420 176.117 -0.235 0.000 1.155 100 I CA -0.798 60.311 61.300 -0.317 0.000 0.977 100 I CB 2.228 39.948 38.000 -0.467 0.000 1.248 100 I HN -0.187 nan 8.210 nan 0.000 0.453 101 D N 1.512 121.752 120.400 -0.266 0.000 2.228 101 D HA 0.590 5.230 4.640 0.000 0.000 0.247 101 D C -1.373 174.759 176.300 -0.280 0.000 0.995 101 D CA 0.193 54.102 54.000 -0.153 0.000 0.903 101 D CB 2.117 42.861 40.800 -0.092 0.000 1.205 101 D HN 0.334 nan 8.370 nan 0.000 0.459 102 F N 0.253 120.188 119.950 -0.026 0.000 2.551 102 F HA 0.219 4.747 4.527 0.000 0.000 0.316 102 F C 0.982 176.794 175.800 0.019 0.000 1.089 102 F CA -0.879 57.122 58.000 0.002 0.000 0.915 102 F CB 1.626 40.626 39.000 0.000 0.000 1.186 102 F HN 0.149 nan 8.300 nan 0.000 0.456 103 S N 2.271 118.118 115.700 0.246 0.000 2.587 103 S HA 0.266 4.736 4.470 0.000 0.000 0.260 103 S C 0.030 174.735 174.600 0.176 0.000 1.353 103 S CA -0.994 57.316 58.200 0.185 0.000 0.995 103 S CB 0.460 63.776 63.200 0.193 0.000 0.912 103 S HN 0.397 nan 8.310 nan 0.000 0.568 104 K N 1.298 121.766 120.400 0.115 0.000 2.397 104 K HA 0.252 4.572 4.320 0.000 0.000 0.265 104 K C -2.477 174.175 176.600 0.086 0.000 0.982 104 K CA -1.745 54.584 56.287 0.071 0.000 0.931 104 K CB -0.932 31.597 32.500 0.048 0.000 0.943 104 K HN 0.482 nan 8.250 nan 0.000 0.501 105 P HA 0.010 nan 4.420 nan 0.000 0.268 105 P C 0.177 177.504 177.300 0.045 0.000 1.205 105 P CA 0.029 63.092 63.100 -0.062 0.000 0.771 105 P CB 0.100 31.704 31.700 -0.159 0.000 0.858 106 F N 0.589 120.595 119.950 0.093 0.000 2.721 106 F HA 0.534 5.061 4.527 0.000 0.000 0.301 106 F C 0.357 176.232 175.800 0.125 0.000 1.096 106 F CA -0.281 57.798 58.000 0.130 0.000 1.308 106 F CB 0.231 39.352 39.000 0.200 0.000 1.086 106 F HN 0.117 nan 8.300 nan 0.000 0.587 107 M N 0.615 120.061 119.600 -0.256 0.000 2.365 107 M HA 0.436 4.916 4.480 0.000 0.000 0.288 107 M C -1.467 174.590 176.300 -0.405 0.000 1.152 107 M CA -0.327 54.840 55.300 -0.221 0.000 0.948 107 M CB 2.037 34.567 32.600 -0.116 0.000 1.729 107 M HN -0.104 nan 8.290 nan 0.000 0.487 108 S N 5.145 120.650 115.700 -0.326 0.000 2.586 108 S HA 0.833 5.303 4.470 0.000 0.000 0.274 108 S C -0.873 173.465 174.600 -0.436 0.000 1.281 108 S CA -0.734 57.254 58.200 -0.353 0.000 1.035 108 S CB 1.087 64.145 63.200 -0.237 0.000 0.962 108 S HN 0.577 nan 8.310 nan 0.000 0.512 109 L N -0.523 120.421 121.223 -0.465 0.000 2.720 109 L HA 1.002 5.342 4.340 0.000 0.000 0.261 109 L C -0.516 176.153 176.870 -0.334 0.000 1.046 109 L CA -0.672 53.926 54.840 -0.404 0.000 0.886 109 L CB 1.125 42.864 42.059 -0.533 0.000 1.493 109 L HN 0.762 nan 8.230 nan 0.000 0.407 110 G N 0.366 109.005 108.800 -0.267 0.000 2.672 110 G HA2 0.640 4.600 3.960 0.000 0.000 0.292 110 G HA3 0.640 4.600 3.960 0.000 0.000 0.292 110 G C -1.025 173.715 174.900 -0.267 0.000 1.375 110 G CA -0.887 44.045 45.100 -0.281 0.000 0.890 110 G HN 0.672 nan 8.290 nan 0.000 0.476 111 I N 1.423 121.776 120.570 -0.362 0.000 2.752 111 I HA 0.299 4.469 4.170 0.000 0.000 0.287 111 I C 0.923 176.907 176.117 -0.220 0.000 1.188 111 I CA 0.538 61.642 61.300 -0.327 0.000 1.427 111 I CB 1.087 38.774 38.000 -0.522 0.000 1.365 111 I HN 0.603 nan 8.210 nan 0.000 0.585 112 S N 6.029 121.644 115.700 -0.141 0.000 2.685 112 S HA 0.718 5.189 4.470 0.000 0.000 0.282 112 S C -0.829 173.732 174.600 -0.064 0.000 1.159 112 S CA -0.975 57.174 58.200 -0.084 0.000 0.833 112 S CB 1.698 64.868 63.200 -0.051 0.000 1.151 112 S HN 0.393 nan 8.310 nan 0.000 0.485 113 I N 1.514 122.061 120.570 -0.038 0.000 2.404 113 I HA 0.439 4.609 4.170 0.000 0.000 0.293 113 I C -0.378 175.741 176.117 0.003 0.000 0.992 113 I CA -0.554 60.725 61.300 -0.034 0.000 1.149 113 I CB 1.820 39.794 38.000 -0.043 0.000 1.315 113 I HN 0.675 nan 8.210 nan 0.000 0.446 114 M N 8.436 128.057 119.600 0.034 0.000 2.227 114 M HA 0.628 5.108 4.480 0.000 0.000 0.335 114 M C -1.175 175.172 176.300 0.079 0.000 1.053 114 M CA -0.536 54.816 55.300 0.087 0.000 0.973 114 M CB 1.389 34.093 32.600 0.174 0.000 1.623 114 M HN 0.619 nan 8.290 nan 0.000 0.434 115 I N 0.894 121.501 120.570 0.062 0.000 2.957 115 I HA 0.590 4.760 4.170 0.000 0.000 0.310 115 I C -0.867 175.291 176.117 0.068 0.000 1.063 115 I CA -1.126 60.207 61.300 0.055 0.000 1.033 115 I CB 1.812 39.828 38.000 0.026 0.000 1.230 115 I HN 0.707 nan 8.210 nan 0.000 0.447 116 K N 2.918 123.360 120.400 0.069 0.000 2.298 116 K HA 0.223 4.543 4.320 0.000 0.000 0.280 116 K C -0.334 176.291 176.600 0.042 0.000 1.032 116 K CA -0.385 55.938 56.287 0.061 0.000 0.958 116 K CB 0.705 33.244 32.500 0.065 0.000 0.978 116 K HN 0.584 nan 8.250 nan 0.000 0.472 117 K N 1.769 122.190 120.400 0.036 0.000 2.511 117 K HA -0.082 4.238 4.320 0.000 0.000 0.280 117 K C 0.782 177.395 176.600 0.023 0.000 1.008 117 K CA 1.296 57.599 56.287 0.026 0.000 1.050 117 K CB 0.234 32.747 32.500 0.022 0.000 0.889 117 K HN 0.973 nan 8.250 nan 0.000 0.484 118 G N 2.190 111.000 108.800 0.017 0.000 2.194 118 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 118 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 118 G C 0.202 175.111 174.900 0.014 0.000 0.987 118 G CA 0.011 45.120 45.100 0.014 0.000 0.635 118 G HN 0.584 nan 8.290 nan 0.000 0.520 119 T N 4.021 118.585 114.554 0.017 0.000 2.853 119 T HA 0.437 4.787 4.350 0.000 0.000 0.298 119 T C -1.552 173.150 174.700 0.003 0.000 0.978 119 T CA 0.252 62.360 62.100 0.014 0.000 1.152 119 T CB 1.525 70.404 68.868 0.018 0.000 0.914 119 T HN 0.225 nan 8.240 nan 0.000 0.539 120 P HA 0.274 nan 4.420 nan 0.000 0.226 120 P C -0.882 176.408 177.300 -0.017 0.000 1.783 120 P CA -0.079 63.017 63.100 -0.007 0.000 0.980 120 P CB -0.272 31.425 31.700 -0.005 0.000 1.967 121 I N 0.956 121.513 120.570 -0.021 0.000 2.569 121 I HA 0.290 4.460 4.170 0.000 0.000 0.290 121 I C 1.019 177.119 176.117 -0.028 0.000 1.088 121 I CA -0.698 60.580 61.300 -0.037 0.000 1.047 121 I CB 1.752 39.718 38.000 -0.058 0.000 1.237 121 I HN 0.086 nan 8.210 nan 0.000 0.421 122 E N 3.468 123.651 120.200 -0.028 0.000 2.572 122 E HA 0.377 4.727 4.350 0.000 0.000 0.220 122 E C 0.401 176.991 176.600 -0.016 0.000 0.945 122 E CA 0.561 56.950 56.400 -0.018 0.000 1.070 122 E CB 0.775 30.468 29.700 -0.012 0.000 1.090 122 E HN 0.715 nan 8.360 nan 0.000 0.506 123 S N -2.981 112.704 115.700 -0.024 0.000 2.615 123 S HA 0.699 5.169 4.470 0.000 0.000 0.269 123 S C 1.314 175.903 174.600 -0.018 0.000 1.161 123 S CA 0.039 58.235 58.200 -0.007 0.000 0.817 123 S CB 1.135 64.338 63.200 0.004 0.000 1.131 123 S HN 0.844 nan 8.310 nan 0.000 0.467 124 A N 0.679 123.523 122.820 0.040 0.000 1.933 124 A HA -0.040 4.280 4.320 0.000 0.000 0.218 124 A C 1.932 179.536 177.584 0.033 0.000 1.175 124 A CA 1.936 54.016 52.037 0.071 0.000 0.628 124 A CB -1.203 17.990 19.000 0.322 0.000 0.814 124 A HN 0.975 nan 8.150 nan 0.000 0.444 125 E N -0.151 120.072 120.200 0.038 0.000 2.085 125 E HA -0.258 4.092 4.350 0.000 0.000 0.194 125 E C 1.367 177.948 176.600 -0.030 0.000 0.994 125 E CA 1.450 57.852 56.400 0.004 0.000 0.801 125 E CB -0.134 29.563 29.700 -0.005 0.000 0.743 125 E HN 0.532 nan 8.360 nan 0.000 0.453 126 D N 0.456 120.829 120.400 -0.044 0.000 2.116 126 D HA -0.196 4.445 4.640 0.000 0.000 0.193 126 D C 2.082 178.318 176.300 -0.107 0.000 0.998 126 D CA 0.963 54.926 54.000 -0.062 0.000 0.836 126 D CB -0.319 40.446 40.800 -0.057 0.000 0.951 126 D HN 0.249 nan 8.370 nan 0.000 0.449 127 L N 0.846 121.953 121.223 -0.194 0.000 2.012 127 L HA -0.207 4.134 4.340 0.000 0.000 0.210 127 L C 2.570 179.282 176.870 -0.265 0.000 1.073 127 L CA 1.573 56.182 54.840 -0.385 0.000 0.748 127 L CB -0.603 40.965 42.059 -0.818 0.000 0.891 127 L HN 0.109 nan 8.230 nan 0.000 0.431 128 S N -0.446 115.168 115.700 -0.143 0.000 2.423 128 S HA -0.179 4.291 4.470 0.000 0.000 0.231 128 S C 1.699 176.305 174.600 0.011 0.000 1.014 128 S CA 0.850 59.056 58.200 0.011 0.000 0.965 128 S CB -0.280 62.961 63.200 0.068 0.000 0.785 128 S HN 0.399 nan 8.310 nan 0.000 0.495 129 K N 1.068 121.455 120.400 -0.021 0.000 2.458 129 K HA 0.159 4.479 4.320 0.000 0.000 0.194 129 K C 0.254 176.839 176.600 -0.025 0.000 1.024 129 K CA 0.001 56.279 56.287 -0.016 0.000 1.108 129 K CB 0.134 32.624 32.500 -0.017 0.000 0.846 129 K HN 0.721 nan 8.250 nan 0.000 0.518 130 Q N -1.965 117.811 119.800 -0.040 0.000 2.590 130 Q HA 0.269 4.609 4.340 0.000 0.000 0.295 130 Q C 0.060 176.005 176.000 -0.092 0.000 0.973 130 Q CA -0.881 54.893 55.803 -0.049 0.000 0.768 130 Q CB 1.160 29.874 28.738 -0.040 0.000 1.479 130 Q HN -0.028 nan 8.270 nan 0.000 0.419 131 T N -4.900 109.601 114.554 -0.088 0.000 3.041 131 T HA 0.089 4.439 4.350 0.000 0.000 0.276 131 T C 1.124 175.787 174.700 -0.062 0.000 0.948 131 T CA 0.408 62.426 62.100 -0.137 0.000 0.885 131 T CB 0.252 69.067 68.868 -0.088 0.000 1.175 131 T HN 0.399 nan 8.240 nan 0.000 0.529 132 E N 1.568 121.752 120.200 -0.027 0.000 2.085 132 E HA 0.044 4.394 4.350 0.000 0.000 0.194 132 E C 0.541 177.153 176.600 0.019 0.000 0.994 132 E CA 0.622 57.022 56.400 0.000 0.000 0.801 132 E CB -0.457 29.244 29.700 0.001 0.000 0.743 132 E HN 0.785 nan 8.360 nan 0.000 0.453 133 I N 1.040 121.622 120.570 0.019 0.000 2.312 133 I HA 0.464 4.635 4.170 0.000 0.000 0.290 133 I C 0.397 176.567 176.117 0.088 0.000 1.008 133 I CA -0.472 60.861 61.300 0.055 0.000 1.226 133 I CB 1.280 39.303 38.000 0.039 0.000 1.371 133 I HN 0.252 nan 8.210 nan 0.000 0.468 134 A N 7.034 129.928 122.820 0.122 0.000 2.386 134 A HA 0.605 4.925 4.320 0.000 0.000 0.248 134 A C -0.862 176.774 177.584 0.087 0.000 1.082 134 A CA 0.115 52.242 52.037 0.150 0.000 0.789 134 A CB 0.260 19.419 19.000 0.266 0.000 1.025 134 A HN 0.713 nan 8.150 nan 0.000 0.490 135 Y N -1.842 118.448 120.300 -0.016 0.000 2.519 135 Y HA 0.729 5.280 4.550 0.000 0.000 0.336 135 Y C -0.030 175.786 175.900 -0.139 0.000 1.089 135 Y CA -0.508 57.404 58.100 -0.313 0.000 1.025 135 Y CB 0.733 39.056 38.460 -0.228 0.000 1.318 135 Y HN 1.085 nan 8.280 nan 0.000 0.452 136 G N 0.246 109.018 108.800 -0.047 0.000 2.749 136 G HA2 0.667 4.628 3.960 0.000 0.000 0.300 136 G HA3 0.667 4.628 3.960 0.000 0.000 0.300 136 G C -1.264 173.792 174.900 0.259 0.000 1.352 136 G CA -0.426 44.700 45.100 0.045 0.000 0.789 136 G HN 1.200 nan 8.290 nan 0.000 0.509 137 T N -2.680 112.132 114.554 0.430 0.000 2.804 137 T HA 0.665 5.015 4.350 0.000 0.000 0.290 137 T C -0.917 174.161 174.700 0.630 0.000 1.099 137 T CA -0.649 61.712 62.100 0.434 0.000 1.011 137 T CB 1.566 70.673 68.868 0.397 0.000 1.291 137 T HN 0.887 nan 8.240 nan 0.000 0.523 138 L N 1.731 123.231 121.223 0.462 0.000 2.397 138 L HA 0.423 4.763 4.340 0.000 0.000 0.271 138 L C -0.236 176.811 176.870 0.295 0.000 1.148 138 L CA 0.126 55.208 54.840 0.404 0.000 0.825 138 L CB 0.059 42.306 42.059 0.312 0.000 1.117 138 L HN 0.633 nan 8.230 nan 0.000 0.456 139 D N 2.488 123.037 120.400 0.248 0.000 2.372 139 D HA 0.168 4.809 4.640 0.000 0.000 0.243 139 D C 0.481 176.859 176.300 0.131 0.000 1.121 139 D CA 0.634 54.710 54.000 0.127 0.000 0.898 139 D CB 0.990 41.857 40.800 0.113 0.000 1.202 139 D HN 0.690 nan 8.370 nan 0.000 0.428 140 S N -0.442 115.306 115.700 0.079 0.000 3.672 140 S HA -0.087 4.384 4.470 0.000 0.000 0.319 140 S C 0.417 175.114 174.600 0.162 0.000 1.151 140 S CA 0.671 58.937 58.200 0.109 0.000 0.911 140 S CB -1.407 61.867 63.200 0.123 0.000 0.939 140 S HN 0.783 nan 8.310 nan 0.000 0.524 141 G N 0.637 109.510 108.800 0.121 0.000 3.015 141 G HA2 0.661 4.621 3.960 0.000 0.000 0.281 141 G HA3 0.661 4.621 3.960 0.000 0.000 0.281 141 G C 0.585 175.514 174.900 0.048 0.000 1.386 141 G CA 0.094 45.244 45.100 0.084 0.000 0.959 141 G HN 0.672 nan 8.290 nan 0.000 0.522 142 S N -1.339 114.359 115.700 -0.004 0.000 2.428 142 S HA -0.067 4.404 4.470 0.000 0.000 0.230 142 S C 2.000 176.610 174.600 0.017 0.000 1.014 142 S CA 1.911 60.111 58.200 0.001 0.000 0.957 142 S CB -0.362 62.814 63.200 -0.040 0.000 0.784 142 S HN 0.444 nan 8.310 nan 0.000 0.499 143 T N 2.288 116.851 114.554 0.014 0.000 2.777 143 T HA -0.025 4.325 4.350 0.000 0.000 0.266 143 T C 1.744 176.614 174.700 0.282 0.000 1.040 143 T CA 1.578 63.735 62.100 0.094 0.000 1.141 143 T CB -0.265 68.644 68.868 0.068 0.000 0.868 143 T HN 0.535 nan 8.240 nan 0.000 0.444 144 K N 0.743 121.272 120.400 0.215 0.000 2.057 144 K HA -0.146 4.175 4.320 0.000 0.000 0.206 144 K C 2.355 178.964 176.600 0.014 0.000 1.050 144 K CA 1.431 57.846 56.287 0.214 0.000 0.935 144 K CB -0.040 32.515 32.500 0.093 0.000 0.715 144 K HN 0.147 nan 8.250 nan 0.000 0.439 145 E N 0.207 120.391 120.200 -0.026 0.000 2.110 145 E HA -0.194 4.156 4.350 0.000 0.000 0.193 145 E C 1.640 178.153 176.600 -0.144 0.000 0.988 145 E CA 1.185 57.510 56.400 -0.126 0.000 0.804 145 E CB -0.370 29.299 29.700 -0.052 0.000 0.745 145 E HN 0.366 nan 8.360 nan 0.000 0.458 146 F N -0.225 119.605 119.950 -0.200 0.000 2.091 146 F HA -0.208 4.319 4.527 0.000 0.000 0.299 146 F C 1.694 177.269 175.800 -0.375 0.000 1.103 146 F CA 1.781 59.595 58.000 -0.310 0.000 1.228 146 F CB -0.432 38.315 39.000 -0.421 0.000 0.984 146 F HN 0.074 nan 8.300 nan 0.000 0.477 147 F N 0.268 120.157 119.950 -0.101 0.000 2.186 147 F HA -0.067 4.461 4.527 0.000 0.000 0.299 147 F C 2.692 178.149 175.800 -0.571 0.000 1.090 147 F CA 1.522 59.445 58.000 -0.128 0.000 1.307 147 F CB -0.658 38.514 39.000 0.288 0.000 1.019 147 F HN -0.144 nan 8.300 nan 0.000 0.489 148 R N 0.320 120.263 120.500 -0.928 0.000 2.105 148 R HA -0.144 4.196 4.340 0.000 0.000 0.239 148 R C 1.963 177.840 176.300 -0.705 0.000 1.135 148 R CA 1.338 56.536 56.100 -1.503 0.000 0.967 148 R CB 0.018 29.635 30.300 -1.138 0.000 0.861 148 R HN 0.029 nan 8.270 nan 0.000 0.442 149 R N -0.066 120.145 120.500 -0.483 0.000 2.265 149 R HA 0.151 4.491 4.340 0.000 0.000 0.194 149 R C 0.619 176.738 176.300 -0.301 0.000 0.931 149 R CA 0.130 56.037 56.100 -0.322 0.000 1.032 149 R CB -0.108 30.031 30.300 -0.269 0.000 0.980 149 R HN 0.026 nan 8.270 nan 0.000 0.497 150 S N 0.972 116.431 115.700 -0.402 0.000 2.549 150 S HA 0.036 4.506 4.470 0.000 0.000 0.279 150 S C 0.885 175.408 174.600 -0.128 0.000 1.321 150 S CA -0.036 57.946 58.200 -0.363 0.000 1.054 150 S CB 0.870 63.750 63.200 -0.533 0.000 0.899 150 S HN 0.027 nan 8.310 nan 0.000 0.497 151 K N 3.533 123.875 120.400 -0.097 0.000 2.358 151 K HA 0.287 4.607 4.320 0.000 0.000 0.197 151 K C 0.442 177.019 176.600 -0.039 0.000 1.025 151 K CA -0.298 55.964 56.287 -0.041 0.000 1.104 151 K CB -0.140 32.334 32.500 -0.043 0.000 0.855 151 K HN 0.674 nan 8.250 nan 0.000 0.531 152 I N 1.843 122.378 120.570 -0.060 0.000 2.752 152 I HA 0.004 4.174 4.170 0.000 0.000 0.289 152 I C 1.934 177.969 176.117 -0.136 0.000 1.197 152 I CA 0.149 61.362 61.300 -0.146 0.000 1.432 152 I CB 0.049 37.872 38.000 -0.294 0.000 1.359 152 I HN 0.174 nan 8.210 nan 0.000 0.571 153 A N 7.054 129.794 122.820 -0.133 0.000 1.892 153 A HA -0.147 4.173 4.320 0.000 0.000 0.218 153 A C 2.212 179.776 177.584 -0.034 0.000 1.188 153 A CA 1.929 53.930 52.037 -0.061 0.000 0.631 153 A CB -0.612 18.352 19.000 -0.060 0.000 0.822 153 A HN 0.612 nan 8.150 nan 0.000 0.447 154 V N -0.873 118.954 119.914 -0.145 0.000 2.295 154 V HA -0.222 3.898 4.120 0.000 0.000 0.246 154 V C 2.374 178.600 176.094 0.220 0.000 1.049 154 V CA 2.068 64.344 62.300 -0.040 0.000 1.024 154 V CB -1.018 30.711 31.823 -0.156 0.000 0.648 154 V HN 0.558 nan 8.190 nan 0.000 0.447 155 F N 0.581 120.662 119.950 0.218 0.000 2.186 155 F HA -0.088 4.439 4.527 0.000 0.000 0.299 155 F C 2.244 178.281 175.800 0.396 0.000 1.090 155 F CA 1.226 59.449 58.000 0.371 0.000 1.307 155 F CB -1.190 37.908 39.000 0.164 0.000 1.019 155 F HN 0.264 nan 8.300 nan 0.000 0.489 156 D N 0.369 120.998 120.400 0.382 0.000 2.117 156 D HA -0.179 4.461 4.640 0.000 0.000 0.197 156 D C 2.236 178.745 176.300 0.348 0.000 0.987 156 D CA 1.238 55.439 54.000 0.335 0.000 0.829 156 D CB -0.093 40.819 40.800 0.185 0.000 0.961 156 D HN 0.169 nan 8.370 nan 0.000 0.460 157 K N -0.566 119.997 120.400 0.273 0.000 2.057 157 K HA -0.139 4.181 4.320 0.000 0.000 0.207 157 K C 2.209 178.999 176.600 0.316 0.000 1.049 157 K CA 1.125 57.554 56.287 0.236 0.000 0.931 157 K CB -0.080 32.521 32.500 0.168 0.000 0.714 157 K HN 0.182 nan 8.250 nan 0.000 0.440 158 M N -0.416 119.437 119.600 0.421 0.000 2.117 158 M HA -0.218 4.262 4.480 0.000 0.000 0.262 158 M C 2.081 178.657 176.300 0.460 0.000 1.065 158 M CA 1.649 57.257 55.300 0.513 0.000 1.114 158 M CB -0.461 32.451 32.600 0.521 0.000 1.361 158 M HN 0.434 nan 8.290 nan 0.000 0.408 159 W N 1.080 122.577 121.300 0.329 0.000 2.358 159 W HA -0.186 4.474 4.660 0.000 0.000 0.303 159 W C 1.730 178.353 176.519 0.174 0.000 1.208 159 W CA 1.787 59.287 57.345 0.260 0.000 1.274 159 W CB -0.382 29.254 29.460 0.294 0.000 1.138 159 W HN 0.164 nan 8.180 nan 0.000 0.515 160 T N 0.470 115.047 114.554 0.038 0.000 2.759 160 T HA -0.323 4.027 4.350 0.000 0.000 0.269 160 T C 1.314 175.919 174.700 -0.157 0.000 1.042 160 T CA 2.103 64.144 62.100 -0.097 0.000 1.140 160 T CB -0.871 68.036 68.868 0.065 0.000 0.864 160 T HN 0.396 nan 8.240 nan 0.000 0.455 161 Y N 1.427 121.637 120.300 -0.150 0.000 2.153 161 Y HA -0.012 4.538 4.550 0.000 0.000 0.289 161 Y C 2.295 177.985 175.900 -0.350 0.000 1.127 161 Y CA 1.203 59.177 58.100 -0.210 0.000 1.131 161 Y CB -0.459 37.901 38.460 -0.167 0.000 0.995 161 Y HN 0.085 nan 8.280 nan 0.000 0.505 162 M N 0.878 120.041 119.600 -0.727 0.000 2.117 162 M HA -0.197 4.284 4.480 0.000 0.000 0.262 162 M C 2.337 178.188 176.300 -0.748 0.000 1.065 162 M CA 2.224 56.974 55.300 -0.916 0.000 1.114 162 M CB -0.444 31.907 32.600 -0.415 0.000 1.361 162 M HN 0.378 nan 8.290 nan 0.000 0.408 163 R N -0.610 119.411 120.500 -0.797 0.000 2.152 163 R HA -0.033 4.308 4.340 0.000 0.000 0.232 163 R C 1.191 177.284 176.300 -0.345 0.000 1.117 163 R CA 1.686 57.403 56.100 -0.639 0.000 0.981 163 R CB -0.426 29.221 30.300 -1.089 0.000 0.870 163 R HN 0.150 nan 8.270 nan 0.000 0.451 164 S N -0.018 115.434 115.700 -0.414 0.000 2.559 164 S HA 0.349 4.819 4.470 0.000 0.000 0.226 164 S C 0.336 174.746 174.600 -0.317 0.000 1.000 164 S CA -0.130 57.901 58.200 -0.282 0.000 0.948 164 S CB 1.065 64.137 63.200 -0.214 0.000 0.870 164 S HN 0.518 nan 8.310 nan 0.000 0.497 165 A N 1.847 124.349 122.820 -0.530 0.000 2.498 165 A HA 0.555 4.875 4.320 0.000 0.000 0.239 165 A C 0.413 177.825 177.584 -0.286 0.000 1.068 165 A CA 0.392 52.114 52.037 -0.525 0.000 0.766 165 A CB -0.026 18.396 19.000 -0.964 0.000 1.003 165 A HN 0.485 nan 8.150 nan 0.000 0.497 166 E N 2.130 122.226 120.200 -0.174 0.000 2.356 166 E HA 0.638 4.988 4.350 0.000 0.000 0.275 166 E C -2.583 173.975 176.600 -0.070 0.000 0.904 166 E CA -1.562 54.772 56.400 -0.111 0.000 0.757 166 E CB -0.193 nan 29.700 nan 0.000 1.232 166 E HN 0.827 nan 8.360 nan 0.000 0.442 167 P HA 0.227 nan 4.420 nan 0.000 0.269 167 P C 0.245 177.484 177.300 -0.101 0.000 1.211 167 P CA -0.244 62.816 63.100 -0.066 0.000 0.781 167 P CB 0.634 32.301 31.700 -0.056 0.000 0.877 168 S N 0.083 115.732 115.700 -0.086 0.000 2.558 168 S HA 0.045 4.515 4.470 0.000 0.000 0.288 168 S C 1.089 175.590 174.600 -0.165 0.000 1.318 168 S CA -0.234 57.902 58.200 -0.107 0.000 1.056 168 S CB 0.023 63.230 63.200 0.011 0.000 0.853 168 S HN 0.354 nan 8.310 nan 0.000 0.505 169 V N 3.288 122.990 119.914 -0.354 0.000 3.608 169 V HA 0.415 4.535 4.120 0.000 0.000 0.269 169 V C 0.255 176.201 176.094 -0.248 0.000 1.245 169 V CA -0.065 62.063 62.300 -0.286 0.000 1.138 169 V CB -1.235 30.343 31.823 -0.408 0.000 0.841 169 V HN 0.652 nan 8.190 nan 0.000 0.451 170 F N 1.499 121.506 119.950 0.096 0.000 2.371 170 F HA 0.682 5.209 4.527 0.000 0.000 0.329 170 F C 0.303 176.170 175.800 0.112 0.000 1.107 170 F CA -0.618 57.470 58.000 0.147 0.000 1.137 170 F CB 1.587 40.661 39.000 0.124 0.000 1.214 170 F HN 0.045 nan 8.300 nan 0.000 0.536 171 V N -0.944 119.183 119.914 0.355 0.000 3.001 171 V HA 0.793 4.913 4.120 0.000 0.000 0.314 171 V C 0.343 176.556 176.094 0.197 0.000 1.099 171 V CA -0.806 61.609 62.300 0.191 0.000 0.989 171 V CB 1.198 33.074 31.823 0.088 0.000 1.040 171 V HN 0.849 nan 8.190 nan 0.000 0.434 172 R N 0.925 121.501 120.500 0.127 0.000 2.161 172 R HA 0.400 4.741 4.340 0.000 0.000 0.213 172 R C 1.100 177.482 176.300 0.138 0.000 1.055 172 R CA 1.451 57.624 56.100 0.122 0.000 0.996 172 R CB -0.982 29.365 30.300 0.079 0.000 0.901 172 R HN 1.357 nan 8.270 nan 0.000 0.456 173 T N -5.707 108.924 114.554 0.129 0.000 2.883 173 T HA 0.340 4.690 4.350 0.000 0.000 0.301 173 T C 0.814 175.610 174.700 0.160 0.000 1.158 173 T CA 0.173 62.361 62.100 0.147 0.000 1.007 173 T CB 1.762 70.686 68.868 0.094 0.000 1.186 173 T HN -0.002 nan 8.240 nan 0.000 0.499 174 T N 1.431 116.120 114.554 0.224 0.000 2.720 174 T HA -0.089 4.261 4.350 0.000 0.000 0.268 174 T C 2.392 177.160 174.700 0.113 0.000 1.037 174 T CA 1.860 64.117 62.100 0.260 0.000 1.144 174 T CB -0.826 68.224 68.868 0.303 0.000 0.864 174 T HN 0.874 nan 8.240 nan 0.000 0.444 175 A N 1.349 124.225 122.820 0.094 0.000 1.940 175 A HA -0.076 4.244 4.320 0.000 0.000 0.219 175 A C 2.482 180.055 177.584 -0.019 0.000 1.176 175 A CA 2.327 54.394 52.037 0.050 0.000 0.631 175 A CB -1.192 17.842 19.000 0.057 0.000 0.814 175 A HN 0.633 nan 8.150 nan 0.000 0.446 176 E N -0.829 119.350 120.200 -0.036 0.000 2.077 176 E HA -0.020 4.331 4.350 0.000 0.000 0.193 176 E C 2.324 178.798 176.600 -0.211 0.000 0.989 176 E CA 1.765 58.112 56.400 -0.088 0.000 0.800 176 E CB -1.600 28.070 29.700 -0.050 0.000 0.746 176 E HN 0.720 nan 8.360 nan 0.000 0.452 177 G N 0.175 108.745 108.800 -0.384 0.000 2.402 177 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 177 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 177 G C 1.961 176.536 174.900 -0.541 0.000 1.162 177 G CA 1.324 45.890 45.100 -0.890 0.000 0.777 177 G HN 0.457 nan 8.290 nan 0.000 0.539 178 V N 1.569 121.308 119.914 -0.292 0.000 2.358 178 V HA -0.108 4.012 4.120 0.000 0.000 0.246 178 V C 3.320 179.407 176.094 -0.013 0.000 1.047 178 V CA 1.950 64.232 62.300 -0.030 0.000 1.035 178 V CB -0.825 31.041 31.823 0.071 0.000 0.658 178 V HN 0.465 nan 8.190 nan 0.000 0.452 179 A N -0.092 122.700 122.820 -0.048 0.000 1.933 179 A HA -0.256 4.064 4.320 0.000 0.000 0.218 179 A C 2.399 179.952 177.584 -0.051 0.000 1.175 179 A CA 2.052 54.069 52.037 -0.034 0.000 0.628 179 A CB -0.551 18.425 19.000 -0.039 0.000 0.814 179 A HN 0.487 nan 8.150 nan 0.000 0.444 180 R N -0.499 119.932 120.500 -0.116 0.000 2.075 180 R HA -0.079 4.262 4.340 0.000 0.000 0.232 180 R C 1.944 178.244 176.300 -0.000 0.000 1.126 180 R CA 1.577 57.568 56.100 -0.181 0.000 0.963 180 R CB -0.385 29.613 30.300 -0.503 0.000 0.858 180 R HN 0.306 nan 8.270 nan 0.000 0.435 181 V N 1.013 121.021 119.914 0.156 0.000 2.287 181 V HA -0.276 3.844 4.120 0.000 0.000 0.248 181 V C 2.340 178.508 176.094 0.123 0.000 1.053 181 V CA 2.064 64.506 62.300 0.237 0.000 1.027 181 V CB -0.490 31.470 31.823 0.227 0.000 0.646 181 V HN 0.390 nan 8.190 nan 0.000 0.447 182 R N 0.245 120.790 120.500 0.075 0.000 2.148 182 R HA -0.092 4.248 4.340 0.000 0.000 0.227 182 R C 2.311 178.633 176.300 0.037 0.000 1.103 182 R CA 1.621 57.752 56.100 0.052 0.000 0.983 182 R CB -0.299 30.024 30.300 0.038 0.000 0.874 182 R HN 0.580 nan 8.270 nan 0.000 0.451 183 K N 0.472 120.886 120.400 0.024 0.000 2.367 183 K HA 0.050 4.370 4.320 0.000 0.000 0.194 183 K C 1.447 178.057 176.600 0.016 0.000 1.027 183 K CA 0.825 57.118 56.287 0.010 0.000 1.075 183 K CB 0.275 32.768 32.500 -0.012 0.000 0.845 183 K HN 0.299 nan 8.250 nan 0.000 0.529 184 S N -0.215 115.509 115.700 0.040 0.000 2.605 184 S HA 0.105 4.575 4.470 0.000 0.000 0.217 184 S C 0.504 175.140 174.600 0.061 0.000 0.958 184 S CA 0.560 58.793 58.200 0.054 0.000 0.919 184 S CB -0.345 62.920 63.200 0.109 0.000 0.780 184 S HN 0.364 nan 8.310 nan 0.000 0.507 185 K N 0.253 120.683 120.400 0.050 0.000 3.071 185 K HA -0.138 4.182 4.320 0.000 0.000 0.265 185 K C 1.218 177.847 176.600 0.048 0.000 1.060 185 K CA 0.944 57.256 56.287 0.041 0.000 0.767 185 K CB -2.893 29.625 32.500 0.031 0.000 1.241 185 K HN 1.908 nan 8.250 nan 0.000 0.486 186 G N -0.842 107.996 108.800 0.063 0.000 2.179 186 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 186 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 186 G C 0.565 175.509 174.900 0.074 0.000 0.977 186 G CA 0.444 45.581 45.100 0.062 0.000 0.641 186 G HN 0.442 nan 8.290 nan 0.000 0.533 187 K N -0.788 119.670 120.400 0.097 0.000 2.387 187 K HA 0.302 4.623 4.320 0.000 0.000 0.198 187 K C -0.188 176.528 176.600 0.193 0.000 1.022 187 K CA -0.196 56.157 56.287 0.110 0.000 1.128 187 K CB 0.494 33.047 32.500 0.088 0.000 0.853 187 K HN 0.553 nan 8.250 nan 0.000 0.523 188 Y N 0.392 120.728 120.300 0.059 0.000 2.386 188 Y HA 0.489 5.039 4.550 0.000 0.000 0.334 188 Y C -1.351 174.617 175.900 0.114 0.000 1.002 188 Y CA -1.242 56.910 58.100 0.085 0.000 1.068 188 Y CB 1.547 40.041 38.460 0.058 0.000 1.203 188 Y HN -0.004 nan 8.280 nan 0.000 0.443 189 A N 4.998 127.600 122.820 -0.363 0.000 2.340 189 A HA 0.653 4.973 4.320 0.000 0.000 0.331 189 A C -2.370 174.970 177.584 -0.406 0.000 1.140 189 A CA -0.553 51.346 52.037 -0.230 0.000 0.801 189 A CB 0.839 19.768 19.000 -0.118 0.000 1.234 189 A HN 0.701 nan 8.150 nan 0.000 0.469 190 Y N 1.508 121.675 120.300 -0.222 0.000 2.364 190 Y HA 0.612 5.162 4.550 0.000 0.000 0.340 190 Y C -1.093 174.808 175.900 0.002 0.000 0.975 190 Y CA -1.215 56.836 58.100 -0.082 0.000 1.089 190 Y CB 1.477 40.023 38.460 0.143 0.000 1.192 190 Y HN 0.554 nan 8.280 nan 0.000 0.454 191 L N 8.069 129.042 121.223 -0.417 0.000 2.257 191 L HA 0.596 4.936 4.340 0.000 0.000 0.290 191 L C -0.723 175.806 176.870 -0.567 0.000 1.044 191 L CA -0.444 54.202 54.840 -0.324 0.000 0.810 191 L CB 0.664 42.657 42.059 -0.110 0.000 1.193 191 L HN 0.677 nan 8.230 nan 0.000 0.425 192 L N -0.022 120.980 121.223 -0.369 0.000 2.600 192 L HA 0.621 4.962 4.340 0.000 0.000 0.257 192 L C -0.924 175.880 176.870 -0.110 0.000 1.048 192 L CA -1.041 53.631 54.840 -0.280 0.000 0.869 192 L CB 1.938 43.855 42.059 -0.238 0.000 1.482 192 L HN 0.340 nan 8.230 nan 0.000 0.408 193 E N 0.626 120.797 120.200 -0.048 0.000 2.392 193 E HA 0.092 4.442 4.350 0.000 0.000 0.264 193 E C 0.860 177.482 176.600 0.036 0.000 1.024 193 E CA 0.453 56.836 56.400 -0.029 0.000 0.903 193 E CB 1.350 31.061 29.700 0.019 0.000 0.963 193 E HN 0.766 nan 8.360 nan 0.000 0.432 194 S N 1.372 117.063 115.700 -0.015 0.000 2.400 194 S HA -0.241 4.229 4.470 0.000 0.000 0.232 194 S C 1.938 176.607 174.600 0.115 0.000 1.025 194 S CA 1.774 59.986 58.200 0.019 0.000 0.993 194 S CB -0.555 62.614 63.200 -0.051 0.000 0.808 194 S HN 0.728 nan 8.310 nan 0.000 0.478 195 T N -0.906 113.742 114.554 0.157 0.000 3.113 195 T HA 0.241 4.591 4.350 0.000 0.000 0.256 195 T C 1.559 176.629 174.700 0.617 0.000 1.131 195 T CA 0.440 62.745 62.100 0.342 0.000 1.074 195 T CB -0.472 68.525 68.868 0.215 0.000 0.944 195 T HN 0.439 nan 8.240 nan 0.000 0.516 196 M N 0.675 120.542 119.600 0.446 0.000 2.325 196 M HA 0.182 4.662 4.480 0.000 0.000 0.265 196 M C 2.464 178.979 176.300 0.359 0.000 1.094 196 M CA 0.711 56.261 55.300 0.416 0.000 1.161 196 M CB -0.390 32.414 32.600 0.341 0.000 1.358 196 M HN 0.162 nan 8.290 nan 0.000 0.446 197 N N 1.183 120.044 118.700 0.269 0.000 2.069 197 N HA -0.187 4.553 4.740 0.000 0.000 0.191 197 N C 1.397 177.041 175.510 0.223 0.000 1.031 197 N CA 1.801 54.978 53.050 0.212 0.000 0.852 197 N CB -0.059 38.509 38.487 0.136 0.000 1.018 197 N HN 0.380 nan 8.380 nan 0.000 0.423 198 E N -1.259 119.095 120.200 0.258 0.000 2.077 198 E HA -0.206 4.144 4.350 0.000 0.000 0.193 198 E C 1.749 178.537 176.600 0.313 0.000 0.989 198 E CA 0.906 57.460 56.400 0.257 0.000 0.800 198 E CB -0.270 29.579 29.700 0.248 0.000 0.746 198 E HN 0.466 nan 8.360 nan 0.000 0.452 199 Y N 1.223 121.690 120.300 0.278 0.000 2.128 199 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 199 Y C 1.923 177.859 175.900 0.060 0.000 1.154 199 Y CA 1.584 59.741 58.100 0.095 0.000 1.149 199 Y CB -0.100 38.300 38.460 -0.099 0.000 0.976 199 Y HN -0.049 nan 8.280 nan 0.000 0.505 200 I N 0.082 120.751 120.570 0.166 0.000 2.315 200 I HA -0.241 3.929 4.170 0.000 0.000 0.248 200 I C 2.464 178.586 176.117 0.008 0.000 1.117 200 I CA 1.638 62.978 61.300 0.066 0.000 1.404 200 I CB -0.438 37.666 38.000 0.174 0.000 1.071 200 I HN 0.282 nan 8.210 nan 0.000 0.419 201 E N 0.900 121.130 120.200 0.051 0.000 2.204 201 E HA -0.282 4.069 4.350 0.000 0.000 0.195 201 E C 2.152 178.746 176.600 -0.010 0.000 0.990 201 E CA 1.517 57.938 56.400 0.034 0.000 0.821 201 E CB 0.078 29.813 29.700 0.059 0.000 0.750 201 E HN 0.604 nan 8.360 nan 0.000 0.477 202 Q N 0.681 120.452 119.800 -0.049 0.000 2.360 202 Q HA 0.136 4.476 4.340 0.000 0.000 0.202 202 Q C 0.477 176.405 176.000 -0.121 0.000 0.915 202 Q CA 0.287 56.044 55.803 -0.077 0.000 0.943 202 Q CB -0.011 28.683 28.738 -0.074 0.000 1.064 202 Q HN 0.108 nan 8.270 nan 0.000 0.511 203 R N -0.523 119.894 120.500 -0.138 0.000 2.803 203 R HA 0.445 4.785 4.340 0.000 0.000 0.276 203 R C -0.497 175.761 176.300 -0.069 0.000 0.978 203 R CA -0.919 55.098 56.100 -0.138 0.000 0.939 203 R CB 1.855 32.012 30.300 -0.239 0.000 1.179 203 R HN 0.094 nan 8.270 nan 0.000 0.472 204 K N 1.826 122.197 120.400 -0.048 0.000 2.518 204 K HA 0.029 4.350 4.320 0.000 0.000 0.276 204 K C -1.565 175.029 176.600 -0.009 0.000 0.974 204 K CA -0.567 55.708 56.287 -0.020 0.000 0.986 204 K CB 0.085 32.579 32.500 -0.011 0.000 0.901 204 K HN 0.600 nan 8.250 nan 0.000 0.497 205 P HA 0.132 nan 4.420 nan 0.000 0.253 205 P C -0.601 176.701 177.300 0.005 0.000 1.281 205 P CA 0.050 63.153 63.100 0.005 0.000 0.792 205 P CB -0.810 30.898 31.700 0.012 0.000 1.193 206 c N 0.997 119.597 118.600 0.000 0.000 4.365 206 c HA -0.116 4.454 4.570 0.000 0.000 0.299 206 c C 1.041 175.138 174.090 0.012 0.000 1.409 206 c CA 0.958 57.288 56.329 0.002 0.000 2.007 206 c CB -3.088 39.420 42.510 -0.004 0.000 1.264 206 c HN 0.526 nan 8.230 nan 0.000 0.777 207 D N -0.543 119.869 120.400 0.020 0.000 2.469 207 D HA 0.180 4.820 4.640 0.000 0.000 0.215 207 D C 0.498 176.820 176.300 0.037 0.000 1.154 207 D CA 0.766 54.782 54.000 0.026 0.000 0.832 207 D CB 0.024 40.840 40.800 0.027 0.000 1.008 207 D HN 0.687 nan 8.370 nan 0.000 0.506 208 T N -2.647 111.931 114.554 0.041 0.000 2.942 208 T HA 0.701 5.051 4.350 0.000 0.000 0.289 208 T C -0.292 174.436 174.700 0.047 0.000 1.044 208 T CA -0.958 61.175 62.100 0.055 0.000 1.023 208 T CB 2.490 71.404 68.868 0.077 0.000 1.123 208 T HN 0.091 nan 8.240 nan 0.000 0.512 209 M N 1.337 120.968 119.600 0.051 0.000 2.421 209 M HA 0.460 4.940 4.480 0.000 0.000 0.287 209 M C -1.409 174.918 176.300 0.044 0.000 1.183 209 M CA -0.760 54.565 55.300 0.041 0.000 0.916 209 M CB 2.366 34.983 32.600 0.028 0.000 1.701 209 M HN 0.850 nan 8.290 nan 0.000 0.470 210 K N 3.827 124.252 120.400 0.042 0.000 2.297 210 K HA 0.536 4.856 4.320 0.000 0.000 0.286 210 K C -1.224 175.387 176.600 0.018 0.000 1.053 210 K CA -0.495 55.812 56.287 0.034 0.000 0.940 210 K CB 0.692 33.214 32.500 0.038 0.000 1.019 210 K HN 0.547 nan 8.250 nan 0.000 0.475 211 V N 1.053 120.972 119.914 0.008 0.000 2.680 211 V HA 0.862 4.982 4.120 0.000 0.000 0.309 211 V C 0.231 176.322 176.094 -0.004 0.000 1.052 211 V CA 0.057 62.358 62.300 0.000 0.000 0.908 211 V CB 0.665 32.485 31.823 -0.004 0.000 1.001 211 V HN 1.090 nan 8.190 nan 0.000 0.431 212 G N 2.575 111.373 108.800 -0.003 0.000 2.782 212 G HA2 0.304 4.264 3.960 0.000 0.000 0.228 212 G HA3 0.304 4.264 3.960 0.000 0.000 0.228 212 G C 0.234 175.132 174.900 -0.004 0.000 1.372 212 G CA -0.033 45.066 45.100 -0.001 0.000 0.862 212 G HN 2.003 nan 8.290 nan 0.000 0.547 213 G N -0.610 108.189 108.800 -0.002 0.000 2.563 213 G HA2 0.516 4.477 3.960 0.000 0.000 0.283 213 G HA3 0.516 4.477 3.960 0.000 0.000 0.283 213 G C 0.138 175.024 174.900 -0.025 0.000 1.309 213 G CA -0.072 45.020 45.100 -0.012 0.000 1.022 213 G HN 0.850 nan 8.290 nan 0.000 0.501 214 N N -0.538 118.133 118.700 -0.049 0.000 2.525 214 N HA 0.148 4.888 4.740 0.000 0.000 0.271 214 N C 1.375 176.832 175.510 -0.089 0.000 1.194 214 N CA -0.417 52.578 53.050 -0.091 0.000 0.964 214 N CB 1.686 40.099 38.487 -0.122 0.000 1.126 214 N HN 0.279 nan 8.380 nan 0.000 0.452 215 L N -0.127 120.993 121.223 -0.172 0.000 2.341 215 L HA 0.020 4.360 4.340 0.000 0.000 0.214 215 L C 0.236 176.970 176.870 -0.227 0.000 1.115 215 L CA 0.722 55.450 54.840 -0.186 0.000 0.820 215 L CB -0.245 41.517 42.059 -0.494 0.000 0.944 215 L HN 0.636 nan 8.230 nan 0.000 0.452 216 D N -2.584 117.622 120.400 -0.323 0.000 2.759 216 D HA 0.266 4.906 4.640 0.000 0.000 0.321 216 D C -0.882 175.281 176.300 -0.228 0.000 1.267 216 D CA -0.562 53.276 54.000 -0.271 0.000 0.933 216 D CB 1.743 42.275 40.800 -0.446 0.000 1.431 216 D HN -0.253 nan 8.370 nan 0.000 0.504 217 S N -1.015 114.570 115.700 -0.192 0.000 2.736 217 S HA 0.615 5.085 4.470 0.000 0.000 0.285 217 S C -0.971 173.509 174.600 -0.199 0.000 1.163 217 S CA -0.669 57.420 58.200 -0.185 0.000 1.025 217 S CB 0.156 63.277 63.200 -0.132 0.000 1.030 217 S HN 0.709 nan 8.310 nan 0.000 0.486 218 K N 2.624 122.871 120.400 -0.255 0.000 2.128 218 K HA 0.858 5.178 4.320 0.000 0.000 0.254 218 K C -0.254 176.134 176.600 -0.353 0.000 0.872 218 K CA -1.101 55.022 56.287 -0.273 0.000 0.733 218 K CB 0.608 32.944 32.500 -0.274 0.000 1.521 218 K HN 0.678 nan 8.250 nan 0.000 0.406 219 G N -0.397 108.161 108.800 -0.404 0.000 2.677 219 G HA2 0.536 4.496 3.960 0.000 0.000 0.291 219 G HA3 0.536 4.496 3.960 0.000 0.000 0.291 219 G C -2.053 172.534 174.900 -0.522 0.000 1.435 219 G CA -0.674 44.121 45.100 -0.507 0.000 0.826 219 G HN 0.286 nan 8.290 nan 0.000 0.491 220 Y N -0.311 119.678 120.300 -0.518 0.000 2.320 220 Y HA 0.697 5.247 4.550 0.000 0.000 0.324 220 Y C 0.963 176.507 175.900 -0.593 0.000 1.190 220 Y CA -0.544 57.206 58.100 -0.584 0.000 1.215 220 Y CB 2.014 39.970 38.460 -0.840 0.000 1.221 220 Y HN 0.729 nan 8.280 nan 0.000 0.486 221 G N 1.672 110.530 108.800 0.097 0.000 2.605 221 G HA2 0.635 4.595 3.960 0.000 0.000 0.296 221 G HA3 0.635 4.595 3.960 0.000 0.000 0.296 221 G C -1.379 173.915 174.900 0.657 0.000 1.304 221 G CA -0.985 44.358 45.100 0.405 0.000 0.941 221 G HN 0.558 nan 8.290 nan 0.000 0.475 222 I N 1.297 122.186 120.570 0.532 0.000 2.416 222 I HA 0.430 4.600 4.170 0.000 0.000 0.288 222 I C 0.724 176.891 176.117 0.083 0.000 1.051 222 I CA -0.265 61.201 61.300 0.275 0.000 1.375 222 I CB 1.457 39.549 38.000 0.153 0.000 1.407 222 I HN 0.500 nan 8.210 nan 0.000 0.516 223 A N 5.055 127.813 122.820 -0.104 0.000 2.324 223 A HA 0.841 5.161 4.320 0.000 0.000 0.330 223 A C -0.129 177.286 177.584 -0.283 0.000 1.165 223 A CA -0.407 51.381 52.037 -0.415 0.000 0.813 223 A CB 1.158 19.707 19.000 -0.752 0.000 1.197 223 A HN 0.720 nan 8.150 nan 0.000 0.484 224 T N -0.202 114.174 114.554 -0.296 0.000 2.906 224 T HA 0.756 5.106 4.350 0.000 0.000 0.295 224 T C -3.187 171.370 174.700 -0.238 0.000 1.075 224 T CA -2.094 59.875 62.100 -0.220 0.000 1.005 224 T CB 1.526 70.301 68.868 -0.155 0.000 1.136 224 T HN 0.314 nan 8.240 nan 0.000 0.498 225 P HA 0.190 nan 4.420 nan 0.000 0.269 225 P C -0.296 176.908 177.300 -0.159 0.000 1.215 225 P CA -0.528 62.455 63.100 -0.195 0.000 0.780 225 P CB 0.369 31.973 31.700 -0.160 0.000 0.898 226 K N 1.676 121.984 120.400 -0.153 0.000 2.524 226 K HA 0.120 4.441 4.320 0.000 0.000 0.279 226 K C 1.512 178.061 176.600 -0.085 0.000 0.993 226 K CA 1.268 57.490 56.287 -0.109 0.000 1.030 226 K CB -0.836 31.605 32.500 -0.099 0.000 0.891 226 K HN 0.891 nan 8.250 nan 0.000 0.488 227 G N 1.568 110.329 108.800 -0.066 0.000 2.155 227 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 227 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 227 G C 0.300 175.167 174.900 -0.056 0.000 0.983 227 G CA 0.699 45.768 45.100 -0.052 0.000 0.676 227 G HN 0.664 nan 8.290 nan 0.000 0.528 228 S N 0.261 115.918 115.700 -0.072 0.000 2.549 228 S HA 0.410 4.880 4.470 0.000 0.000 0.286 228 S C 1.913 176.477 174.600 -0.059 0.000 1.314 228 S CA 0.945 59.099 58.200 -0.077 0.000 1.062 228 S CB 0.779 63.919 63.200 -0.101 0.000 0.865 228 S HN 1.602 nan 8.310 nan 0.000 0.498 229 S N 4.517 120.183 115.700 -0.057 0.000 2.603 229 S HA 0.008 4.478 4.470 0.000 0.000 0.229 229 S C 1.223 175.803 174.600 -0.033 0.000 0.972 229 S CA 0.194 58.371 58.200 -0.038 0.000 0.935 229 S CB -0.205 62.975 63.200 -0.033 0.000 0.769 229 S HN 0.621 nan 8.310 nan 0.000 0.536 230 L N 1.308 122.497 121.223 -0.057 0.000 2.463 230 L HA 0.442 4.782 4.340 0.000 0.000 0.219 230 L C 2.435 179.294 176.870 -0.018 0.000 1.088 230 L CA 0.731 55.543 54.840 -0.047 0.000 0.849 230 L CB -1.300 40.681 42.059 -0.130 0.000 1.012 230 L HN 0.413 nan 8.230 nan 0.000 0.468 231 G N 0.159 108.939 108.800 -0.032 0.000 2.491 231 G HA2 -0.421 3.539 3.960 0.000 0.000 0.218 231 G HA3 -0.421 3.539 3.960 0.000 0.000 0.218 231 G C 1.504 176.408 174.900 0.007 0.000 1.180 231 G CA 1.240 46.328 45.100 -0.021 0.000 0.774 231 G HN 0.454 nan 8.290 nan 0.000 0.562 232 N N 1.088 119.794 118.700 0.009 0.000 2.084 232 N HA -0.003 4.738 4.740 0.000 0.000 0.190 232 N C 2.390 177.920 175.510 0.032 0.000 1.030 232 N CA 1.978 55.040 53.050 0.020 0.000 0.849 232 N CB -0.465 38.031 38.487 0.016 0.000 1.012 232 N HN 0.274 nan 8.380 nan 0.000 0.423 233 A N -0.070 122.775 122.820 0.042 0.000 1.902 233 A HA -0.062 4.258 4.320 0.000 0.000 0.217 233 A C 2.442 180.068 177.584 0.069 0.000 1.181 233 A CA 1.599 53.673 52.037 0.061 0.000 0.623 233 A CB -0.923 18.128 19.000 0.086 0.000 0.818 233 A HN 0.203 nan 8.150 nan 0.000 0.443 234 V N 0.752 120.711 119.914 0.074 0.000 2.343 234 V HA -0.252 3.868 4.120 0.000 0.000 0.247 234 V C 2.445 178.573 176.094 0.056 0.000 1.051 234 V CA 2.329 64.674 62.300 0.076 0.000 1.036 234 V CB -1.043 30.822 31.823 0.070 0.000 0.654 234 V HN 0.764 nan 8.190 nan 0.000 0.451 235 N N 0.316 119.048 118.700 0.053 0.000 2.084 235 N HA -0.143 4.597 4.740 0.000 0.000 0.190 235 N C 1.677 177.210 175.510 0.040 0.000 1.030 235 N CA 1.645 54.729 53.050 0.056 0.000 0.849 235 N CB -0.296 38.222 38.487 0.052 0.000 1.012 235 N HN 0.437 nan 8.380 nan 0.000 0.423 236 L N -0.318 120.923 121.223 0.030 0.000 2.083 236 L HA -0.087 4.253 4.340 0.000 0.000 0.209 236 L C 2.432 179.298 176.870 -0.008 0.000 1.083 236 L CA 1.137 55.987 54.840 0.017 0.000 0.752 236 L CB -0.672 41.400 42.059 0.022 0.000 0.899 236 L HN 0.244 nan 8.230 nan 0.000 0.433 237 A N -0.140 122.674 122.820 -0.010 0.000 1.902 237 A HA -0.143 4.177 4.320 0.000 0.000 0.217 237 A C 2.361 179.887 177.584 -0.096 0.000 1.181 237 A CA 1.706 53.697 52.037 -0.077 0.000 0.623 237 A CB -0.801 18.178 19.000 -0.035 0.000 0.818 237 A HN 0.175 nan 8.150 nan 0.000 0.443 238 V N 0.238 120.140 119.914 -0.019 0.000 2.287 238 V HA -0.281 3.839 4.120 0.000 0.000 0.248 238 V C 2.585 178.689 176.094 0.016 0.000 1.053 238 V CA 2.048 64.361 62.300 0.021 0.000 1.027 238 V CB -0.783 31.104 31.823 0.107 0.000 0.646 238 V HN 0.577 nan 8.190 nan 0.000 0.447 239 L N -0.269 120.961 121.223 0.012 0.000 2.046 239 L HA -0.232 4.108 4.340 0.000 0.000 0.208 239 L C 2.586 179.444 176.870 -0.020 0.000 1.077 239 L CA 2.059 56.904 54.840 0.007 0.000 0.747 239 L CB -0.647 41.419 42.059 0.011 0.000 0.896 239 L HN 0.329 nan 8.230 nan 0.000 0.432 240 K N 0.710 121.074 120.400 -0.060 0.000 2.026 240 K HA -0.178 4.142 4.320 0.000 0.000 0.208 240 K C 2.160 178.693 176.600 -0.110 0.000 1.048 240 K CA 1.311 57.542 56.287 -0.093 0.000 0.929 240 K CB -0.090 32.317 32.500 -0.156 0.000 0.713 240 K HN 0.206 nan 8.250 nan 0.000 0.439 241 L N 0.500 121.634 121.223 -0.149 0.000 2.083 241 L HA -0.176 4.164 4.340 0.000 0.000 0.209 241 L C 2.695 179.552 176.870 -0.020 0.000 1.083 241 L CA 1.231 56.007 54.840 -0.108 0.000 0.752 241 L CB -0.530 41.461 42.059 -0.113 0.000 0.899 241 L HN 0.307 nan 8.230 nan 0.000 0.433 242 S N 0.076 115.780 115.700 0.007 0.000 2.353 242 S HA -0.232 4.238 4.470 0.000 0.000 0.222 242 S C 1.840 176.453 174.600 0.021 0.000 1.035 242 S CA 1.717 59.938 58.200 0.036 0.000 1.025 242 S CB -0.117 63.111 63.200 0.047 0.000 0.902 242 S HN 0.458 nan 8.310 nan 0.000 0.440 243 E N 0.263 120.467 120.200 0.007 0.000 2.204 243 E HA -0.097 4.253 4.350 0.000 0.000 0.194 243 E C 2.227 178.831 176.600 0.008 0.000 0.989 243 E CA 0.803 57.207 56.400 0.007 0.000 0.824 243 E CB -0.098 29.604 29.700 0.002 0.000 0.756 243 E HN 0.631 nan 8.360 nan 0.000 0.477 244 Q N -0.679 119.122 119.800 0.002 0.000 2.472 244 Q HA -0.008 4.332 4.340 0.000 0.000 0.208 244 Q C 1.124 177.136 176.000 0.020 0.000 0.958 244 Q CA 0.527 56.336 55.803 0.010 0.000 0.932 244 Q CB 0.466 29.206 28.738 0.004 0.000 1.007 244 Q HN 0.436 nan 8.270 nan 0.000 0.508 245 G N 0.717 109.532 108.800 0.025 0.000 2.179 245 G HA2 -0.291 3.670 3.960 0.000 0.000 0.260 245 G HA3 -0.291 3.670 3.960 0.000 0.000 0.260 245 G C 0.595 175.524 174.900 0.049 0.000 0.977 245 G CA 0.350 45.473 45.100 0.038 0.000 0.641 245 G HN 0.397 nan 8.290 nan 0.000 0.533 246 L N 0.380 121.627 121.223 0.039 0.000 2.056 246 L HA 0.104 4.444 4.340 0.000 0.000 0.207 246 L C 2.799 179.711 176.870 0.069 0.000 1.078 246 L CA 2.447 57.312 54.840 0.040 0.000 0.749 246 L CB -0.718 41.349 42.059 0.013 0.000 0.901 246 L HN 0.491 nan 8.230 nan 0.000 0.433 247 L N -0.447 120.832 121.223 0.093 0.000 2.083 247 L HA -0.232 4.108 4.340 0.000 0.000 0.209 247 L C 2.276 179.288 176.870 0.237 0.000 1.083 247 L CA 1.293 56.244 54.840 0.186 0.000 0.752 247 L CB -0.722 41.473 42.059 0.227 0.000 0.899 247 L HN 0.232 nan 8.230 nan 0.000 0.433 248 D N 0.061 120.555 120.400 0.156 0.000 2.144 248 D HA -0.166 4.474 4.640 0.000 0.000 0.200 248 D C 2.130 178.524 176.300 0.157 0.000 0.978 248 D CA 0.953 55.038 54.000 0.141 0.000 0.833 248 D CB 0.045 40.897 40.800 0.087 0.000 0.961 248 D HN 0.214 nan 8.370 nan 0.000 0.470 249 K N 0.557 121.034 120.400 0.128 0.000 2.026 249 K HA -0.100 4.220 4.320 0.000 0.000 0.208 249 K C 2.203 178.903 176.600 0.166 0.000 1.048 249 K CA 0.778 57.133 56.287 0.113 0.000 0.929 249 K CB -0.105 32.436 32.500 0.070 0.000 0.713 249 K HN 0.110 nan 8.250 nan 0.000 0.439 250 L N 0.585 121.937 121.223 0.215 0.000 2.093 250 L HA -0.186 4.154 4.340 0.000 0.000 0.208 250 L C 2.750 180.027 176.870 0.679 0.000 1.085 250 L CA 1.317 56.364 54.840 0.345 0.000 0.755 250 L CB -0.498 41.609 42.059 0.080 0.000 0.904 250 L HN 0.124 nan 8.230 nan 0.000 0.435 251 K N 0.624 121.411 120.400 0.644 0.000 2.026 251 K HA -0.155 4.165 4.320 0.000 0.000 0.208 251 K C 1.632 178.539 176.600 0.512 0.000 1.048 251 K CA 1.991 58.615 56.287 0.563 0.000 0.929 251 K CB -0.658 31.952 32.500 0.184 0.000 0.713 251 K HN 0.547 nan 8.250 nan 0.000 0.439 252 N N 0.052 118.951 118.700 0.332 0.000 2.166 252 N HA -0.099 4.641 4.740 0.000 0.000 0.186 252 N C 2.004 177.693 175.510 0.298 0.000 1.019 252 N CA 1.461 54.683 53.050 0.286 0.000 0.856 252 N CB -0.141 38.459 38.487 0.188 0.000 0.993 252 N HN 0.354 nan 8.380 nan 0.000 0.426 253 K N 0.427 120.946 120.400 0.198 0.000 2.002 253 K HA -0.147 4.173 4.320 0.000 0.000 0.209 253 K C 1.275 177.855 176.600 -0.034 0.000 1.048 253 K CA 1.347 57.609 56.287 -0.043 0.000 0.930 253 K CB -0.122 32.221 32.500 -0.262 0.000 0.714 253 K HN 0.271 nan 8.250 nan 0.000 0.438 254 W N -0.737 120.774 121.300 0.352 0.000 2.658 254 W HA 0.009 4.669 4.660 0.000 0.000 0.263 254 W C 1.425 178.041 176.519 0.162 0.000 1.274 254 W CA -0.350 57.126 57.345 0.219 0.000 1.343 254 W CB 0.132 29.683 29.460 0.153 0.000 1.106 254 W HN 0.198 nan 8.180 nan 0.000 0.615 255 W N -0.758 120.767 121.300 0.376 0.000 3.239 255 W HA 0.142 4.802 4.660 0.001 0.000 0.368 255 W C -0.008 176.647 176.519 0.226 0.000 1.154 255 W CA -0.758 56.778 57.345 0.319 0.000 1.860 255 W CB -0.740 28.856 29.460 0.227 0.000 1.094 255 W HN -0.293 nan 8.180 nan 0.000 0.643 256 Y N 2.900 123.356 120.300 0.261 0.000 2.805 256 Y HA -0.126 4.424 4.550 0.000 0.000 0.331 256 Y C 0.397 176.353 175.900 0.094 0.000 1.241 256 Y CA 0.948 59.129 58.100 0.136 0.000 1.546 256 Y CB 0.232 38.723 38.460 0.052 0.000 1.248 256 Y HN -0.204 nan 8.280 nan 0.000 0.559 257 D N 5.821 125.861 120.400 -0.601 0.000 2.380 257 D HA 0.144 4.784 4.640 0.000 0.000 0.230 257 D C 0.526 176.447 176.300 -0.633 0.000 1.154 257 D CA 0.202 53.935 54.000 -0.444 0.000 0.859 257 D CB 0.908 41.545 40.800 -0.271 0.000 1.045 257 D HN 0.768 nan 8.370 nan 0.000 0.495 258 K N 2.127 122.366 120.400 -0.269 0.000 2.505 258 K HA 0.269 4.589 4.320 0.000 0.000 0.192 258 K C 1.366 177.929 176.600 -0.062 0.000 1.025 258 K CA 0.330 56.577 56.287 -0.066 0.000 1.086 258 K CB -0.756 31.796 32.500 0.086 0.000 0.840 258 K HN 0.781 nan 8.250 nan 0.000 0.514 259 G N -1.513 107.222 108.800 -0.108 0.000 2.221 259 G HA2 -0.192 3.768 3.960 0.000 0.000 0.265 259 G HA3 -0.192 3.768 3.960 0.000 0.000 0.265 259 G C 0.978 175.854 174.900 -0.041 0.000 1.041 259 G CA 1.345 46.404 45.100 -0.068 0.000 0.807 259 G HN 1.076 nan 8.290 nan 0.000 0.502 260 E N -1.526 118.647 120.200 -0.044 0.000 2.268 260 E HA 0.236 4.586 4.350 0.000 0.000 0.195 260 E C 1.635 178.218 176.600 -0.028 0.000 0.995 260 E CA 1.501 57.883 56.400 -0.031 0.000 0.836 260 E CB -0.054 29.623 29.700 -0.038 0.000 0.763 260 E HN 0.934 nan 8.360 nan 0.000 0.491 261 c N 0.000 118.580 118.600 -0.034 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.315 56.329 -0.024 0.000 1.963 261 c CB 0.000 42.495 42.510 -0.026 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568