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 3e15_1_A DATA FIRST_RESID 4 DATA SEQUENCE QALAKSLEQX NHLHNVKYLE AKDLTDFNQK SAYYICHQIA EKQLSKEGGH DATA SEQUENCE VVIGLSGGKT PIDVYKNIAL VKDIKIDTSK LIFFIIDERY KRDDHKFSNY DATA SEQUENCE NNIKFLFESL KINEKEQLYR PDTSKNIVEC VRDYNEKIKN XVKKYTKVDI DATA SEQUENCE AILGXGSDFH IASLFPNIFF NIYXNNYQNS YIYDESSIKV ANXXXTSDND DATA SEQUENCE NLDLLKEYVY FTTTNNFDVR KRITVSLDLL GNASSKIFLL NSTDKLDLWK DATA SEQUENCE NXLLKSYVDV NYCLYPAVYL IDSXNTTVVT CGYTNYPQXL EDIY 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.937 176.000 -0.105 0.000 1.003 4 Q CA 0.000 55.758 55.803 -0.075 0.000 1.022 4 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 5 A N 0.490 123.246 122.820 -0.106 0.000 2.019 5 A HA 0.254 4.574 4.320 0.000 0.000 0.219 5 A C 2.183 179.670 177.584 -0.162 0.000 1.164 5 A CA 1.749 53.723 52.037 -0.104 0.000 0.644 5 A CB -0.351 18.603 19.000 -0.076 0.000 0.805 5 A HN 0.711 nan 8.150 nan 0.000 0.449 6 L N -1.636 119.412 121.223 -0.291 0.000 2.354 6 L HA 0.117 4.457 4.340 0.000 0.000 0.212 6 L C 2.760 179.358 176.870 -0.454 0.000 1.091 6 L CA 0.761 55.339 54.840 -0.436 0.000 0.828 6 L CB -0.178 41.434 42.059 -0.746 0.000 0.973 6 L HN 0.321 nan 8.230 nan 0.000 0.461 7 A N -0.022 122.562 122.820 -0.393 0.000 2.016 7 A HA -0.109 4.211 4.320 0.000 0.000 0.217 7 A C 2.231 179.762 177.584 -0.087 0.000 1.162 7 A CA 0.907 52.833 52.037 -0.185 0.000 0.662 7 A CB -0.192 18.774 19.000 -0.056 0.000 0.812 7 A HN 0.254 nan 8.150 nan 0.000 0.450 8 K N 0.174 120.522 120.400 -0.087 0.000 2.074 8 K HA -0.128 4.192 4.320 0.000 0.000 0.209 8 K C 2.140 178.717 176.600 -0.039 0.000 1.048 8 K CA 1.814 58.072 56.287 -0.048 0.000 0.926 8 K CB -0.183 32.290 32.500 -0.045 0.000 0.713 8 K HN 0.447 nan 8.250 nan 0.000 0.444 9 S N 0.918 116.580 115.700 -0.064 0.000 2.425 9 S HA -0.003 4.467 4.470 0.000 0.000 0.225 9 S C 1.727 176.317 174.600 -0.018 0.000 1.024 9 S CA 0.454 58.629 58.200 -0.042 0.000 0.951 9 S CB -0.071 63.091 63.200 -0.063 0.000 0.796 9 S HN 0.063 nan 8.310 nan 0.000 0.498 10 L N 2.229 123.444 121.223 -0.013 0.000 2.263 10 L HA -0.141 4.199 4.340 0.000 0.000 0.216 10 L C 2.754 179.650 176.870 0.044 0.000 1.111 10 L CA 2.045 56.904 54.840 0.032 0.000 0.773 10 L CB -1.065 41.014 42.059 0.033 0.000 0.906 10 L HN 0.521 nan 8.230 nan 0.000 0.439 11 E N -0.828 119.389 120.200 0.028 0.000 2.250 11 E HA 0.167 4.517 4.350 0.000 0.000 0.192 11 E C 1.506 178.140 176.600 0.057 0.000 0.986 11 E CA 0.832 57.260 56.400 0.047 0.000 0.849 11 E CB -0.717 29.000 29.700 0.028 0.000 0.797 11 E HN 0.597 nan 8.360 nan 0.000 0.482 15 H N 0.863 120.033 119.070 0.166 0.000 2.466 15 H HA 0.712 5.268 4.556 0.000 0.000 0.338 15 H C -0.713 174.735 175.328 0.200 0.000 1.091 15 H CA -0.487 55.669 56.048 0.180 0.000 1.207 15 H CB 1.799 31.627 29.762 0.110 0.000 1.466 15 H HN 0.349 nan 8.280 nan 0.000 0.493 16 L N 2.822 124.265 121.223 0.366 0.000 2.528 16 L HA 0.286 4.626 4.340 0.000 0.000 0.267 16 L C -0.833 176.244 176.870 0.345 0.000 0.961 16 L CA -0.325 54.705 54.840 0.317 0.000 0.866 16 L CB 0.550 42.757 42.059 0.245 0.000 1.248 16 L HN 0.798 nan 8.230 nan 0.000 0.404 17 H N 4.245 123.320 119.070 0.008 0.000 2.655 17 H HA -0.158 4.398 4.556 0.000 0.000 0.313 17 H C 0.775 176.133 175.328 0.050 0.000 1.141 17 H CA 1.010 57.035 56.048 -0.039 0.000 1.138 17 H CB -1.158 28.493 29.762 -0.184 0.000 1.446 17 H HN 0.762 nan 8.280 nan 0.000 0.415 18 N N -3.079 115.711 118.700 0.151 0.000 2.925 18 N HA -0.155 4.585 4.740 0.000 0.000 0.244 18 N C -0.634 174.953 175.510 0.129 0.000 1.000 18 N CA 1.055 54.181 53.050 0.126 0.000 0.895 18 N CB -1.008 37.531 38.487 0.086 0.000 1.119 18 N HN 0.282 nan 8.380 nan 0.000 0.569 19 V N 0.984 120.985 119.914 0.146 0.000 2.513 19 V HA 0.346 4.466 4.120 0.000 0.000 0.299 19 V C 0.528 176.542 176.094 -0.133 0.000 1.035 19 V CA -0.721 61.577 62.300 -0.003 0.000 0.889 19 V CB 2.300 34.113 31.823 -0.017 0.000 0.988 19 V HN -0.041 nan 8.190 nan 0.000 0.440 20 K N 3.579 123.802 120.400 -0.295 0.000 2.183 20 K HA 0.573 4.893 4.320 0.000 0.000 0.274 20 K C -1.585 174.712 176.600 -0.506 0.000 1.009 20 K CA -0.382 55.654 56.287 -0.418 0.000 0.888 20 K CB 1.200 33.463 32.500 -0.396 0.000 1.078 20 K HN 0.555 nan 8.250 nan 0.000 0.459 21 Y N 2.075 122.287 120.300 -0.146 0.000 2.364 21 Y HA 0.373 4.923 4.550 0.000 0.000 0.340 21 Y C -0.542 175.290 175.900 -0.113 0.000 0.975 21 Y CA -1.052 57.001 58.100 -0.079 0.000 1.089 21 Y CB 1.430 39.913 38.460 0.038 0.000 1.192 21 Y HN 0.366 nan 8.280 nan 0.000 0.454 22 L N 3.777 124.982 121.223 -0.030 0.000 2.325 22 L HA 0.515 4.855 4.340 0.000 0.000 0.281 22 L C -0.687 176.176 176.870 -0.012 0.000 1.004 22 L CA -0.506 54.285 54.840 -0.081 0.000 0.823 22 L CB 1.498 43.400 42.059 -0.262 0.000 1.236 22 L HN 0.671 nan 8.230 nan 0.000 0.415 23 E N 3.730 123.947 120.200 0.028 0.000 2.197 23 E HA 0.737 5.087 4.350 0.000 0.000 0.281 23 E C -1.093 175.531 176.600 0.040 0.000 0.995 23 E CA -0.591 55.845 56.400 0.060 0.000 0.808 23 E CB 1.420 31.169 29.700 0.080 0.000 1.093 23 E HN 0.810 nan 8.360 nan 0.000 0.394 24 A N 3.905 126.771 122.820 0.077 0.000 2.311 24 A HA 0.371 4.691 4.320 0.000 0.000 0.334 24 A C 0.089 177.714 177.584 0.067 0.000 1.139 24 A CA -0.590 51.497 52.037 0.083 0.000 0.830 24 A CB 1.176 20.283 19.000 0.179 0.000 1.234 24 A HN 0.809 nan 8.150 nan 0.000 0.483 25 K N -0.209 120.220 120.400 0.048 0.000 2.334 25 K HA 0.157 4.477 4.320 0.000 0.000 0.195 25 K C -0.656 175.955 176.600 0.018 0.000 1.045 25 K CA 1.183 57.487 56.287 0.028 0.000 1.004 25 K CB 0.165 32.677 32.500 0.019 0.000 0.837 25 K HN 0.908 nan 8.250 nan 0.000 0.510 26 D N -2.357 118.062 120.400 0.031 0.000 2.779 26 D HA 0.069 4.709 4.640 0.000 0.000 0.331 26 D C 0.370 176.696 176.300 0.044 0.000 1.331 26 D CA -0.796 53.211 54.000 0.012 0.000 0.866 26 D CB 0.212 41.013 40.800 0.002 0.000 1.409 26 D HN -0.263 nan 8.370 nan 0.000 0.486 27 L N -0.476 120.751 121.223 0.007 0.000 2.141 27 L HA -0.083 4.257 4.340 0.000 0.000 0.209 27 L C 1.838 178.767 176.870 0.098 0.000 1.094 27 L CA 1.654 56.507 54.840 0.021 0.000 0.763 27 L CB -0.560 41.470 42.059 -0.047 0.000 0.908 27 L HN 0.588 nan 8.230 nan 0.000 0.437 28 T N -1.213 113.377 114.554 0.059 0.000 2.737 28 T HA -0.217 4.133 4.350 0.000 0.000 0.265 28 T C 1.472 176.217 174.700 0.074 0.000 1.038 28 T CA 1.654 63.790 62.100 0.059 0.000 1.144 28 T CB -0.208 68.677 68.868 0.030 0.000 0.866 28 T HN 0.303 nan 8.240 nan 0.000 0.434 29 D N 0.297 120.738 120.400 0.069 0.000 2.117 29 D HA -0.093 4.547 4.640 0.000 0.000 0.197 29 D C 1.739 178.084 176.300 0.074 0.000 0.987 29 D CA 0.750 54.783 54.000 0.054 0.000 0.829 29 D CB -0.331 40.495 40.800 0.042 0.000 0.961 29 D HN 0.343 nan 8.370 nan 0.000 0.460 30 F N 0.963 120.902 119.950 -0.018 0.000 2.095 30 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 30 F C 1.990 177.790 175.800 0.000 0.000 1.104 30 F CA 1.525 59.513 58.000 -0.020 0.000 1.232 30 F CB -0.298 38.678 39.000 -0.040 0.000 0.987 30 F HN -0.053 nan 8.300 nan 0.000 0.475 31 N N 0.294 119.109 118.700 0.192 0.000 2.188 31 N HA -0.154 4.586 4.740 0.000 0.000 0.184 31 N C 1.791 177.314 175.510 0.022 0.000 1.018 31 N CA 1.444 54.560 53.050 0.109 0.000 0.858 31 N CB -0.518 38.054 38.487 0.142 0.000 0.989 31 N HN 0.534 nan 8.380 nan 0.000 0.426 32 Q N 0.755 120.574 119.800 0.032 0.000 2.046 32 Q HA 0.009 4.349 4.340 0.000 0.000 0.200 32 Q C 1.902 177.928 176.000 0.044 0.000 0.975 32 Q CA 1.063 56.892 55.803 0.044 0.000 0.836 32 Q CB 0.007 28.765 28.738 0.033 0.000 0.896 32 Q HN 0.305 nan 8.270 nan 0.000 0.428 33 K N 0.165 120.551 120.400 -0.024 0.000 2.057 33 K HA -0.091 4.229 4.320 0.000 0.000 0.207 33 K C 2.367 178.966 176.600 -0.002 0.000 1.049 33 K CA 1.347 57.621 56.287 -0.023 0.000 0.931 33 K CB -0.043 32.399 32.500 -0.097 0.000 0.714 33 K HN 0.020 nan 8.250 nan 0.000 0.440 34 S N 0.855 116.446 115.700 -0.182 0.000 2.353 34 S HA -0.189 4.281 4.470 0.000 0.000 0.222 34 S C 2.123 176.749 174.600 0.045 0.000 1.035 34 S CA 1.409 59.508 58.200 -0.168 0.000 1.025 34 S CB -0.288 62.659 63.200 -0.423 0.000 0.902 34 S HN 0.455 nan 8.310 nan 0.000 0.440 35 A N 0.238 123.094 122.820 0.061 0.000 1.908 35 A HA -0.144 4.176 4.320 0.000 0.000 0.218 35 A C 1.964 179.624 177.584 0.127 0.000 1.181 35 A CA 1.668 53.771 52.037 0.110 0.000 0.627 35 A CB -0.951 18.117 19.000 0.113 0.000 0.818 35 A HN 0.599 nan 8.150 nan 0.000 0.445 36 Y N -1.580 118.754 120.300 0.057 0.000 2.145 36 Y HA -0.256 4.294 4.550 0.000 0.000 0.286 36 Y C 2.282 178.253 175.900 0.117 0.000 1.145 36 Y CA 2.216 60.358 58.100 0.071 0.000 1.148 36 Y CB -0.530 37.960 38.460 0.050 0.000 0.981 36 Y HN 0.428 nan 8.280 nan 0.000 0.507 37 Y N 0.277 120.687 120.300 0.182 0.000 2.181 37 Y HA -0.272 4.278 4.550 0.000 0.000 0.288 37 Y C 2.144 178.089 175.900 0.074 0.000 1.146 37 Y CA 1.950 60.135 58.100 0.142 0.000 1.164 37 Y CB -0.597 37.919 38.460 0.092 0.000 0.982 37 Y HN 0.165 nan 8.280 nan 0.000 0.515 38 I N -1.165 119.443 120.570 0.064 0.000 2.208 38 I HA -0.400 3.770 4.170 0.000 0.000 0.245 38 I C 2.482 178.529 176.117 -0.118 0.000 1.097 38 I CA 1.377 62.658 61.300 -0.032 0.000 1.363 38 I CB -0.618 37.422 38.000 0.068 0.000 1.051 38 I HN 0.313 nan 8.210 nan 0.000 0.413 39 C N -0.202 119.027 119.300 -0.117 0.000 2.425 39 C HA -0.199 4.261 4.460 0.000 0.000 0.277 39 C C 2.821 177.679 174.990 -0.221 0.000 1.280 39 C CA 1.017 59.938 59.018 -0.163 0.000 1.744 39 C CB -1.470 26.159 27.740 -0.185 0.000 1.989 39 C HN 0.569 nan 8.230 nan 0.000 0.491 40 H N 0.342 119.185 119.070 -0.378 0.000 2.357 40 H HA -0.123 4.433 4.556 0.000 0.000 0.301 40 H C 2.065 177.222 175.328 -0.286 0.000 1.082 40 H CA 1.519 57.364 56.048 -0.338 0.000 1.342 40 H CB -0.179 29.395 29.762 -0.314 0.000 1.389 40 H HN 0.466 nan 8.280 nan 0.000 0.511 41 Q N 0.627 120.082 119.800 -0.574 0.000 2.084 41 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 41 Q C 2.787 178.582 176.000 -0.342 0.000 0.978 41 Q CA 1.188 56.669 55.803 -0.536 0.000 0.844 41 Q CB -0.069 28.404 28.738 -0.442 0.000 0.898 41 Q HN 0.575 nan 8.270 nan 0.000 0.426 42 I N 0.624 121.044 120.570 -0.250 0.000 2.179 42 I HA -0.283 3.887 4.170 0.000 0.000 0.242 42 I C 2.412 178.420 176.117 -0.181 0.000 1.088 42 I CA 1.164 62.355 61.300 -0.183 0.000 1.357 42 I CB -0.407 37.512 38.000 -0.135 0.000 1.051 42 I HN 0.077 nan 8.210 nan 0.000 0.409 43 A N 1.135 123.838 122.820 -0.195 0.000 1.898 43 A HA -0.237 4.083 4.320 0.000 0.000 0.216 43 A C 2.264 179.746 177.584 -0.169 0.000 1.181 43 A CA 1.842 53.783 52.037 -0.159 0.000 0.620 43 A CB -0.745 18.175 19.000 -0.135 0.000 0.819 43 A HN 0.637 nan 8.150 nan 0.000 0.442 44 E N -0.237 119.810 120.200 -0.255 0.000 2.077 44 E HA -0.228 4.122 4.350 0.000 0.000 0.193 44 E C 1.706 178.210 176.600 -0.159 0.000 0.989 44 E CA 1.248 57.516 56.400 -0.221 0.000 0.800 44 E CB -0.290 29.210 29.700 -0.333 0.000 0.746 44 E HN 0.384 nan 8.360 nan 0.000 0.452 45 K N 0.771 121.069 120.400 -0.170 0.000 2.057 45 K HA -0.199 4.121 4.320 0.000 0.000 0.207 45 K C 2.269 178.810 176.600 -0.098 0.000 1.049 45 K CA 1.681 57.896 56.287 -0.119 0.000 0.931 45 K CB -0.339 32.090 32.500 -0.118 0.000 0.714 45 K HN 0.326 nan 8.250 nan 0.000 0.440 46 Q N 0.945 120.679 119.800 -0.110 0.000 2.124 46 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 46 Q C 2.119 178.069 176.000 -0.083 0.000 0.977 46 Q CA 1.003 56.746 55.803 -0.099 0.000 0.850 46 Q CB -0.069 28.605 28.738 -0.108 0.000 0.901 46 Q HN 0.192 nan 8.270 nan 0.000 0.429 47 L N -0.215 120.960 121.223 -0.079 0.000 2.275 47 L HA -0.030 4.310 4.340 0.000 0.000 0.215 47 L C 1.382 178.222 176.870 -0.049 0.000 1.119 47 L CA 1.534 56.337 54.840 -0.061 0.000 0.790 47 L CB 0.090 42.114 42.059 -0.058 0.000 0.919 47 L HN 0.038 nan 8.230 nan 0.000 0.443 48 S N -1.638 114.031 115.700 -0.052 0.000 2.539 48 S HA 0.158 4.628 4.470 0.000 0.000 0.221 48 S C 0.473 175.054 174.600 -0.031 0.000 0.987 48 S CA -0.275 57.902 58.200 -0.037 0.000 0.929 48 S CB 0.048 63.227 63.200 -0.036 0.000 0.832 48 S HN 0.252 nan 8.310 nan 0.000 0.492 49 K N 2.813 123.191 120.400 -0.037 0.000 2.263 49 K HA 0.189 4.509 4.320 0.000 0.000 0.272 49 K C -0.289 176.300 176.600 -0.020 0.000 1.033 49 K CA -0.388 55.886 56.287 -0.022 0.000 0.884 49 K CB 0.700 33.187 32.500 -0.021 0.000 1.107 49 K HN 0.106 nan 8.250 nan 0.000 0.460 50 E N 3.081 123.279 120.200 -0.003 0.000 2.493 50 E HA -0.021 4.329 4.350 0.000 0.000 0.255 50 E C 0.471 177.078 176.600 0.012 0.000 0.999 50 E CA 1.188 57.588 56.400 -0.001 0.000 0.934 50 E CB 0.110 29.816 29.700 0.009 0.000 0.940 50 E HN 0.917 nan 8.360 nan 0.000 0.473 51 G N 3.156 111.942 108.800 -0.024 0.000 2.234 51 G HA2 -0.305 3.655 3.960 0.000 0.000 0.235 51 G HA3 -0.305 3.655 3.960 0.000 0.000 0.235 51 G C 0.915 175.650 174.900 -0.275 0.000 0.997 51 G CA 0.172 45.236 45.100 -0.059 0.000 0.623 51 G HN 1.519 nan 8.290 nan 0.000 0.514 52 G N -0.593 108.097 108.800 -0.184 0.000 2.168 52 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 52 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 52 G C 0.245 175.000 174.900 -0.242 0.000 0.977 52 G CA 0.961 45.929 45.100 -0.219 0.000 0.659 52 G HN 1.320 nan 8.290 nan 0.000 0.533 53 H N 0.576 119.626 119.070 -0.034 0.000 2.855 53 H HA 0.362 4.918 4.556 0.000 0.000 0.238 53 H C 0.742 175.970 175.328 -0.168 0.000 1.847 53 H CA -0.023 55.967 56.048 -0.097 0.000 1.368 53 H CB -0.070 29.686 29.762 -0.009 0.000 1.758 53 H HN 0.186 nan 8.280 nan 0.000 0.546 54 V N 3.035 122.891 119.914 -0.098 0.000 2.529 54 V HA -0.050 4.070 4.120 0.000 0.000 0.292 54 V C 0.831 176.795 176.094 -0.217 0.000 1.028 54 V CA -0.160 62.057 62.300 -0.138 0.000 1.074 54 V CB 0.966 32.696 31.823 -0.155 0.000 0.958 54 V HN 0.239 nan 8.190 nan 0.000 0.481 55 V N 7.284 127.107 119.914 -0.152 0.000 2.350 55 V HA 0.450 4.570 4.120 0.000 0.000 0.276 55 V C -0.064 176.015 176.094 -0.024 0.000 1.028 55 V CA -0.213 62.017 62.300 -0.117 0.000 0.860 55 V CB 1.147 32.936 31.823 -0.056 0.000 0.990 55 V HN 0.668 nan 8.190 nan 0.000 0.453 56 I N 4.181 124.703 120.570 -0.079 0.000 2.418 56 I HA 0.574 4.744 4.170 0.000 0.000 0.287 56 I C 0.748 176.794 176.117 -0.118 0.000 1.008 56 I CA -0.225 61.029 61.300 -0.075 0.000 1.104 56 I CB 1.887 39.776 38.000 -0.185 0.000 1.264 56 I HN 0.663 nan 8.210 nan 0.000 0.438 57 G N 7.060 115.661 108.800 -0.332 0.000 2.338 57 G HA2 0.679 4.639 3.960 0.000 0.000 0.298 57 G HA3 0.679 4.639 3.960 0.000 0.000 0.298 57 G C -0.712 173.958 174.900 -0.383 0.000 1.140 57 G CA -0.425 44.051 45.100 -1.041 0.000 0.860 57 G HN 0.441 nan 8.290 nan 0.000 0.470 58 L N 1.887 122.936 121.223 -0.290 0.000 2.322 58 L HA 0.409 4.749 4.340 0.000 0.000 0.281 58 L C 0.322 177.225 176.870 0.054 0.000 1.014 58 L CA -0.688 54.136 54.840 -0.028 0.000 0.815 58 L CB 2.032 44.060 42.059 -0.052 0.000 1.247 58 L HN 0.405 nan 8.230 nan 0.000 0.421 59 S N 0.792 116.580 115.700 0.147 0.000 2.616 59 S HA 0.604 5.074 4.470 0.000 0.000 0.277 59 S C 0.424 175.149 174.600 0.209 0.000 1.234 59 S CA -0.479 57.813 58.200 0.153 0.000 1.028 59 S CB 1.769 65.028 63.200 0.099 0.000 0.988 59 S HN 0.763 nan 8.310 nan 0.000 0.522 60 G N -0.156 108.748 108.800 0.173 0.000 2.531 60 G HA2 0.696 4.656 3.960 0.000 0.000 0.281 60 G HA3 0.696 4.656 3.960 0.000 0.000 0.281 60 G C 0.228 175.187 174.900 0.100 0.000 1.382 60 G CA -0.223 44.971 45.100 0.157 0.000 1.045 60 G HN 1.309 nan 8.290 nan 0.000 0.533 61 G N -1.585 107.270 108.800 0.091 0.000 2.662 61 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 61 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 61 G C 0.625 175.536 174.900 0.018 0.000 1.271 61 G CA 0.445 45.583 45.100 0.063 0.000 0.816 61 G HN 0.790 nan 8.290 nan 0.000 0.608 62 K N -0.719 119.688 120.400 0.012 0.000 2.063 62 K HA -0.098 4.222 4.320 0.000 0.000 0.208 62 K C 2.596 179.169 176.600 -0.044 0.000 1.048 62 K CA 2.465 58.745 56.287 -0.012 0.000 0.928 62 K CB -0.404 32.087 32.500 -0.013 0.000 0.713 62 K HN 0.561 nan 8.250 nan 0.000 0.442 63 T N 1.300 115.826 114.554 -0.046 0.000 2.701 63 T HA -0.055 4.295 4.350 0.000 0.000 0.263 63 T C -1.192 173.458 174.700 -0.083 0.000 1.040 63 T CA 1.325 63.398 62.100 -0.046 0.000 1.147 63 T CB -0.742 68.105 68.868 -0.035 0.000 0.865 63 T HN 0.276 nan 8.240 nan 0.000 0.426 64 P HA 0.052 nan 4.420 nan 0.000 0.216 64 P C 1.484 178.225 177.300 -0.931 0.000 1.153 64 P CA 0.824 63.604 63.100 -0.534 0.000 0.848 64 P CB -0.166 31.278 31.700 -0.428 0.000 0.787 65 I N -0.108 120.186 120.570 -0.460 0.000 2.163 65 I HA -0.270 3.900 4.170 0.000 0.000 0.243 65 I C 1.688 177.794 176.117 -0.017 0.000 1.085 65 I CA 1.679 62.900 61.300 -0.132 0.000 1.347 65 I CB -0.679 37.368 38.000 0.079 0.000 1.044 65 I HN -0.060 nan 8.210 nan 0.000 0.408 66 D N 0.149 120.520 120.400 -0.050 0.000 2.219 66 D HA -0.109 4.531 4.640 0.000 0.000 0.205 66 D C 2.292 178.615 176.300 0.038 0.000 0.970 66 D CA 0.917 54.919 54.000 0.004 0.000 0.851 66 D CB -0.167 40.637 40.800 0.007 0.000 0.943 66 D HN 0.174 nan 8.370 nan 0.000 0.488 67 V N 0.411 120.317 119.914 -0.014 0.000 2.283 67 V HA -0.238 3.882 4.120 0.000 0.000 0.243 67 V C 2.079 178.259 176.094 0.143 0.000 1.039 67 V CA 1.315 63.633 62.300 0.029 0.000 1.016 67 V CB -0.813 30.996 31.823 -0.023 0.000 0.650 67 V HN 0.291 nan 8.190 nan 0.000 0.449 68 Y N 0.506 120.866 120.300 0.101 0.000 2.193 68 Y HA -0.285 4.265 4.550 0.000 0.000 0.285 68 Y C 2.601 178.612 175.900 0.186 0.000 1.166 68 Y CA 1.233 59.377 58.100 0.073 0.000 1.181 68 Y CB -0.371 38.066 38.460 -0.037 0.000 0.976 68 Y HN 0.203 nan 8.280 nan 0.000 0.520 69 K N 0.281 120.934 120.400 0.422 0.000 2.218 69 K HA -0.200 4.120 4.320 0.000 0.000 0.205 69 K C 1.112 177.814 176.600 0.170 0.000 1.046 69 K CA 1.751 58.205 56.287 0.279 0.000 0.933 69 K CB -0.260 32.280 32.500 0.067 0.000 0.728 69 K HN 0.375 nan 8.250 nan 0.000 0.454 70 N N 0.086 118.876 118.700 0.151 0.000 2.353 70 N HA 0.130 4.870 4.740 0.000 0.000 0.185 70 N C 1.295 176.873 175.510 0.113 0.000 1.098 70 N CA 0.098 53.215 53.050 0.112 0.000 0.872 70 N CB 0.259 38.803 38.487 0.096 0.000 0.970 70 N HN 0.062 nan 8.380 nan 0.000 0.467 71 I N 0.767 121.415 120.570 0.130 0.000 2.179 71 I HA -0.288 3.882 4.170 0.000 0.000 0.242 71 I C 2.361 178.522 176.117 0.073 0.000 1.088 71 I CA 0.895 62.253 61.300 0.096 0.000 1.357 71 I CB -0.361 37.690 38.000 0.085 0.000 1.051 71 I HN 0.156 nan 8.210 nan 0.000 0.409 72 A N 0.860 123.727 122.820 0.078 0.000 1.915 72 A HA -0.274 4.046 4.320 0.000 0.000 0.220 72 A C 2.103 179.723 177.584 0.060 0.000 1.198 72 A CA 1.972 54.048 52.037 0.065 0.000 0.647 72 A CB -1.011 18.034 19.000 0.076 0.000 0.825 72 A HN 0.373 nan 8.150 nan 0.000 0.456 73 L N -0.596 120.669 121.223 0.068 0.000 2.362 73 L HA -0.028 4.312 4.340 0.000 0.000 0.219 73 L C 0.679 177.593 176.870 0.074 0.000 1.134 73 L CA 0.623 55.503 54.840 0.066 0.000 0.807 73 L CB -0.453 41.648 42.059 0.069 0.000 0.927 73 L HN 0.150 nan 8.230 nan 0.000 0.447 74 V N 0.011 119.971 119.914 0.077 0.000 2.427 74 V HA 0.028 4.148 4.120 0.000 0.000 0.268 74 V C 1.013 177.143 176.094 0.061 0.000 1.046 74 V CA 0.129 62.483 62.300 0.089 0.000 0.970 74 V CB 0.930 32.785 31.823 0.053 0.000 1.001 74 V HN 0.275 nan 8.190 nan 0.000 0.476 75 K N 1.759 122.206 120.400 0.079 0.000 2.474 75 K HA 0.097 4.417 4.320 0.000 0.000 0.204 75 K C 1.001 177.635 176.600 0.055 0.000 1.220 75 K CA 0.169 56.490 56.287 0.057 0.000 0.966 75 K CB 0.440 32.973 32.500 0.054 0.000 1.049 75 K HN 0.796 nan 8.250 nan 0.000 0.554 76 D N 0.509 120.959 120.400 0.084 0.000 2.328 76 D HA 0.029 4.669 4.640 0.000 0.000 0.221 76 D C 0.114 176.446 176.300 0.054 0.000 1.072 76 D CA 0.106 54.156 54.000 0.084 0.000 0.850 76 D CB 0.183 41.063 40.800 0.134 0.000 0.922 76 D HN 0.123 nan 8.370 nan 0.000 0.516 77 I N 0.731 121.306 120.570 0.009 0.000 2.389 77 I HA 0.204 4.374 4.170 0.000 0.000 0.288 77 I C -0.004 176.094 176.117 -0.032 0.000 0.999 77 I CA -0.915 60.362 61.300 -0.039 0.000 1.129 77 I CB 1.746 39.661 38.000 -0.142 0.000 1.288 77 I HN -0.409 nan 8.210 nan 0.000 0.444 78 K N 7.486 127.871 120.400 -0.025 0.000 2.285 78 K HA 0.596 4.916 4.320 0.000 0.000 0.286 78 K C -0.805 175.772 176.600 -0.038 0.000 1.072 78 K CA -0.127 56.146 56.287 -0.023 0.000 0.913 78 K CB 1.126 33.617 32.500 -0.016 0.000 1.067 78 K HN 0.496 nan 8.250 nan 0.000 0.479 79 I N 1.858 122.408 120.570 -0.033 0.000 2.569 79 I HA 0.050 4.220 4.170 0.000 0.000 0.290 79 I C -0.637 175.462 176.117 -0.029 0.000 1.088 79 I CA -0.843 60.432 61.300 -0.041 0.000 1.047 79 I CB 2.132 40.107 38.000 -0.042 0.000 1.237 79 I HN 0.488 nan 8.210 nan 0.000 0.421 80 D N 4.354 124.730 120.400 -0.041 0.000 2.422 80 D HA 0.077 4.717 4.640 0.000 0.000 0.227 80 D C 1.291 177.577 176.300 -0.024 0.000 1.190 80 D CA -0.138 53.842 54.000 -0.033 0.000 0.905 80 D CB 1.028 41.797 40.800 -0.051 0.000 1.034 80 D HN 0.677 nan 8.370 nan 0.000 0.507 81 T N -0.384 114.174 114.554 0.006 0.000 3.035 81 T HA -0.156 4.194 4.350 0.000 0.000 0.268 81 T C 1.779 176.507 174.700 0.048 0.000 1.109 81 T CA 1.012 63.136 62.100 0.041 0.000 1.119 81 T CB -0.200 68.710 68.868 0.071 0.000 0.900 81 T HN 0.263 nan 8.240 nan 0.000 0.503 82 S N 1.363 117.080 115.700 0.028 0.000 2.481 82 S HA 0.071 4.541 4.470 0.000 0.000 0.231 82 S C 1.740 176.368 174.600 0.046 0.000 0.996 82 S CA 0.175 58.398 58.200 0.038 0.000 0.942 82 S CB -0.354 62.863 63.200 0.028 0.000 0.768 82 S HN 0.591 nan 8.310 nan 0.000 0.520 83 K N 0.462 120.864 120.400 0.003 0.000 2.374 83 K HA 0.354 4.674 4.320 0.000 0.000 0.196 83 K C -0.072 176.544 176.600 0.027 0.000 1.023 83 K CA -0.175 56.110 56.287 -0.004 0.000 1.103 83 K CB 0.075 32.435 32.500 -0.233 0.000 0.848 83 K HN 0.381 nan 8.250 nan 0.000 0.528 84 L N 1.998 123.188 121.223 -0.054 0.000 2.439 84 L HA 0.150 4.490 4.340 0.000 0.000 0.269 84 L C 0.062 176.769 176.870 -0.273 0.000 1.179 84 L CA -0.156 54.550 54.840 -0.224 0.000 0.828 84 L CB 0.412 42.297 42.059 -0.291 0.000 1.106 84 L HN -0.031 nan 8.230 nan 0.000 0.467 85 I N 2.629 122.932 120.570 -0.445 0.000 2.436 85 I HA 0.399 4.569 4.170 0.000 0.000 0.289 85 I C -0.418 175.471 176.117 -0.379 0.000 1.010 85 I CA -0.237 60.856 61.300 -0.345 0.000 1.098 85 I CB 1.500 39.195 38.000 -0.509 0.000 1.266 85 I HN 0.321 nan 8.210 nan 0.000 0.434 86 F N 6.478 126.469 119.950 0.068 0.000 2.538 86 F HA 0.682 5.209 4.527 -0.000 0.000 0.325 86 F C -0.036 175.943 175.800 0.298 0.000 1.066 86 F CA -0.711 57.353 58.000 0.107 0.000 0.946 86 F CB 1.927 40.931 39.000 0.006 0.000 1.199 86 F HN 0.342 nan 8.300 nan 0.000 0.473 87 F N 0.654 120.792 119.950 0.313 0.000 2.645 87 F HA 0.714 5.241 4.527 0.000 0.000 0.310 87 F C -1.749 174.238 175.800 0.312 0.000 1.102 87 F CA -1.618 56.567 58.000 0.308 0.000 0.952 87 F CB 0.798 39.935 39.000 0.228 0.000 1.326 87 F HN 0.096 nan 8.300 nan 0.000 0.456 88 I N 3.930 124.735 120.570 0.392 0.000 2.352 88 I HA 0.211 4.381 4.170 0.000 0.000 0.290 88 I C 1.164 177.491 176.117 0.350 0.000 1.036 88 I CA -0.202 61.251 61.300 0.254 0.000 1.336 88 I CB 0.938 39.076 38.000 0.230 0.000 1.407 88 I HN 0.859 nan 8.210 nan 0.000 0.497 89 I N 4.289 124.938 120.570 0.132 0.000 2.252 89 I HA -0.164 4.006 4.170 0.000 0.000 0.245 89 I C 0.691 177.004 176.117 0.325 0.000 1.102 89 I CA 1.363 62.799 61.300 0.227 0.000 1.385 89 I CB 0.123 38.172 38.000 0.082 0.000 1.064 89 I HN 0.681 nan 8.210 nan 0.000 0.414 90 D N -0.539 120.024 120.400 0.273 0.000 2.654 90 D HA 0.319 4.959 4.640 0.000 0.000 0.231 90 D C -0.950 175.498 176.300 0.247 0.000 1.239 90 D CA -0.450 53.722 54.000 0.285 0.000 0.790 90 D CB 2.656 43.619 40.800 0.271 0.000 1.480 90 D HN -0.217 nan 8.370 nan 0.000 0.442 91 E N 0.250 120.600 120.200 0.250 0.000 2.314 91 E HA 0.390 4.740 4.350 0.000 0.000 0.272 91 E C -1.238 175.520 176.600 0.263 0.000 0.884 91 E CA -0.618 55.914 56.400 0.221 0.000 0.753 91 E CB 1.830 31.620 29.700 0.151 0.000 1.213 91 E HN 0.324 nan 8.360 nan 0.000 0.432 92 R N 3.190 123.839 120.500 0.247 0.000 2.210 92 R HA 0.193 4.533 4.340 0.000 0.000 0.338 92 R C -0.672 175.787 176.300 0.265 0.000 1.062 92 R CA -0.545 55.711 56.100 0.258 0.000 0.902 92 R CB 0.377 30.807 30.300 0.216 0.000 1.050 92 R HN 0.486 nan 8.270 nan 0.000 0.461 93 Y N 3.284 123.684 120.300 0.166 0.000 2.336 93 Y HA 0.165 4.715 4.550 -0.000 0.000 0.335 93 Y C -0.470 175.513 175.900 0.138 0.000 1.046 93 Y CA 0.008 58.193 58.100 0.142 0.000 1.198 93 Y CB 0.760 39.293 38.460 0.122 0.000 1.182 93 Y HN 0.339 nan 8.280 nan 0.000 0.502 94 K N 7.002 127.213 120.400 -0.316 0.000 2.668 94 K HA 0.180 4.500 4.320 0.000 0.000 0.246 94 K C 0.462 176.794 176.600 -0.447 0.000 0.976 94 K CA -0.640 55.479 56.287 -0.280 0.000 0.902 94 K CB 1.480 33.938 32.500 -0.070 0.000 1.172 94 K HN 0.778 nan 8.250 nan 0.000 0.452 95 R N 1.421 121.579 120.500 -0.569 0.000 2.120 95 R HA -0.122 4.218 4.340 0.000 0.000 0.234 95 R C 0.300 176.425 176.300 -0.291 0.000 1.123 95 R CA 1.733 57.624 56.100 -0.349 0.000 0.975 95 R CB 0.311 30.531 30.300 -0.135 0.000 0.866 95 R HN 0.552 nan 8.270 nan 0.000 0.446 96 D N -0.839 119.388 120.400 -0.288 0.000 2.379 96 D HA 0.021 4.661 4.640 0.000 0.000 0.208 96 D C -0.591 175.506 176.300 -0.338 0.000 1.065 96 D CA 0.417 54.265 54.000 -0.253 0.000 0.848 96 D CB 0.577 41.299 40.800 -0.131 0.000 0.949 96 D HN 0.119 nan 8.370 nan 0.000 0.509 97 D N -0.632 119.494 120.400 -0.456 0.000 2.688 97 D HA 0.066 4.706 4.640 0.000 0.000 0.210 97 D C -0.023 176.060 176.300 -0.362 0.000 1.333 97 D CA -0.350 53.417 54.000 -0.388 0.000 0.920 97 D CB 0.669 41.356 40.800 -0.188 0.000 1.554 97 D HN -0.176 nan 8.370 nan 0.000 0.579 98 H N 2.721 121.728 119.070 -0.105 0.000 2.586 98 H HA 0.162 4.718 4.556 -0.000 0.000 0.273 98 H C 1.536 176.800 175.328 -0.107 0.000 0.997 98 H CA 0.089 56.093 56.048 -0.074 0.000 1.177 98 H CB 0.598 30.340 29.762 -0.033 0.000 1.471 98 H HN 0.414 nan 8.280 nan 0.000 0.538 99 K N 0.906 121.200 120.400 -0.177 0.000 2.107 99 K HA -0.173 4.147 4.320 0.000 0.000 0.211 99 K C 0.283 176.617 176.600 -0.444 0.000 1.049 99 K CA 1.630 57.654 56.287 -0.438 0.000 0.927 99 K CB -0.040 31.949 32.500 -0.851 0.000 0.714 99 K HN 0.063 nan 8.250 nan 0.000 0.452 100 F N 0.781 120.755 119.950 0.040 0.000 2.647 100 F HA 0.190 4.717 4.527 0.000 0.000 0.300 100 F C 0.610 176.449 175.800 0.065 0.000 1.106 100 F CA -0.566 57.456 58.000 0.036 0.000 1.313 100 F CB -0.088 38.919 39.000 0.012 0.000 1.007 100 F HN -0.072 nan 8.300 nan 0.000 0.536 101 S N -0.296 115.517 115.700 0.189 0.000 2.589 101 S HA 0.066 4.536 4.470 0.000 0.000 0.265 101 S C 1.381 176.087 174.600 0.177 0.000 1.342 101 S CA -0.542 57.771 58.200 0.189 0.000 1.005 101 S CB 0.803 64.114 63.200 0.185 0.000 0.909 101 S HN 0.220 nan 8.310 nan 0.000 0.555 102 N N 0.714 119.527 118.700 0.188 0.000 2.084 102 N HA -0.128 4.612 4.740 0.000 0.000 0.190 102 N C 1.409 177.021 175.510 0.170 0.000 1.030 102 N CA 1.764 54.922 53.050 0.180 0.000 0.849 102 N CB -1.187 37.416 38.487 0.194 0.000 1.012 102 N HN 0.814 nan 8.380 nan 0.000 0.423 103 Y N 2.320 122.675 120.300 0.091 0.000 2.069 103 Y HA -0.229 4.321 4.550 0.000 0.000 0.278 103 Y C 1.867 177.814 175.900 0.078 0.000 1.175 103 Y CA 1.785 59.938 58.100 0.089 0.000 1.134 103 Y CB -0.652 37.839 38.460 0.051 0.000 0.965 103 Y HN 0.085 nan 8.280 nan 0.000 0.498 104 N N 0.274 118.863 118.700 -0.186 0.000 2.331 104 N HA -0.143 4.597 4.740 0.000 0.000 0.180 104 N C 1.153 176.583 175.510 -0.133 0.000 1.019 104 N CA 1.103 53.982 53.050 -0.284 0.000 0.881 104 N CB -0.367 38.080 38.487 -0.067 0.000 0.972 104 N HN 0.474 nan 8.380 nan 0.000 0.435 105 N N 1.140 119.835 118.700 -0.008 0.000 2.409 105 N HA 0.005 4.745 4.740 0.000 0.000 0.179 105 N C 1.648 177.248 175.510 0.150 0.000 1.032 105 N CA 0.356 53.461 53.050 0.092 0.000 0.898 105 N CB 0.238 38.806 38.487 0.136 0.000 0.971 105 N HN 0.506 nan 8.380 nan 0.000 0.441 106 I N -1.789 118.753 120.570 -0.046 0.000 4.139 106 I HA 0.169 4.339 4.170 0.000 0.000 0.335 106 I C 1.453 177.054 176.117 -0.859 0.000 1.327 106 I CA -0.008 61.110 61.300 -0.303 0.000 1.112 106 I CB 0.084 37.974 38.000 -0.183 0.000 1.058 106 I HN -0.098 nan 8.210 nan 0.000 0.396 107 K N 2.144 122.190 120.400 -0.589 0.000 2.362 107 K HA -0.141 4.179 4.320 0.000 0.000 0.200 107 K C 1.879 178.195 176.600 -0.473 0.000 1.046 107 K CA 1.493 57.431 56.287 -0.582 0.000 0.952 107 K CB -0.842 31.367 32.500 -0.484 0.000 0.753 107 K HN 0.540 nan 8.250 nan 0.000 0.466 108 F N 0.836 120.610 119.950 -0.294 0.000 2.202 108 F HA -0.137 4.390 4.527 0.000 0.000 0.301 108 F C 1.814 177.465 175.800 -0.249 0.000 1.082 108 F CA 0.427 58.308 58.000 -0.199 0.000 1.313 108 F CB -0.692 38.227 39.000 -0.135 0.000 1.024 108 F HN -0.022 nan 8.300 nan 0.000 0.495 109 L N 0.200 120.577 121.223 -1.411 0.000 2.046 109 L HA -0.122 4.218 4.340 0.000 0.000 0.208 109 L C 2.066 178.553 176.870 -0.638 0.000 1.077 109 L CA 1.731 55.944 54.840 -1.044 0.000 0.747 109 L CB -1.089 40.143 42.059 -1.377 0.000 0.896 109 L HN 0.122 nan 8.230 nan 0.000 0.432 110 F N 0.156 119.843 119.950 -0.438 0.000 2.171 110 F HA -0.137 4.390 4.527 0.000 0.000 0.300 110 F C 2.614 178.324 175.800 -0.150 0.000 1.090 110 F CA 1.389 59.206 58.000 -0.305 0.000 1.293 110 F CB -1.179 37.670 39.000 -0.253 0.000 1.013 110 F HN 0.267 nan 8.300 nan 0.000 0.486 111 E N 0.183 120.396 120.200 0.021 0.000 2.077 111 E HA -0.167 4.183 4.350 0.000 0.000 0.193 111 E C 2.318 178.936 176.600 0.029 0.000 0.989 111 E CA 1.506 57.928 56.400 0.038 0.000 0.800 111 E CB -0.156 29.569 29.700 0.042 0.000 0.746 111 E HN 0.207 nan 8.360 nan 0.000 0.452 112 S N 0.146 115.854 115.700 0.012 0.000 2.383 112 S HA -0.107 4.363 4.470 0.000 0.000 0.229 112 S C 1.614 176.228 174.600 0.023 0.000 1.030 112 S CA 1.000 59.218 58.200 0.030 0.000 1.002 112 S CB -0.105 63.122 63.200 0.044 0.000 0.829 112 S HN 0.306 nan 8.310 nan 0.000 0.467 113 L N 0.416 121.646 121.223 0.012 0.000 2.592 113 L HA 0.240 4.580 4.340 0.000 0.000 0.227 113 L C 0.272 177.178 176.870 0.060 0.000 1.127 113 L CA 0.069 54.934 54.840 0.042 0.000 0.884 113 L CB -0.192 41.902 42.059 0.059 0.000 1.065 113 L HN 0.169 nan 8.230 nan 0.000 0.457 114 K N 0.944 121.376 120.400 0.053 0.000 3.096 114 K HA -0.169 4.151 4.320 0.000 0.000 0.266 114 K C -0.320 176.318 176.600 0.063 0.000 1.043 114 K CA 0.254 56.572 56.287 0.052 0.000 0.758 114 K CB -1.134 31.391 32.500 0.041 0.000 1.260 114 K HN 0.146 nan 8.250 nan 0.000 0.481 115 I N 1.310 121.931 120.570 0.084 0.000 2.441 115 I HA 0.026 4.196 4.170 0.000 0.000 0.287 115 I C 0.994 177.135 176.117 0.039 0.000 1.049 115 I CA -0.290 61.062 61.300 0.087 0.000 1.381 115 I CB 0.841 38.915 38.000 0.123 0.000 1.409 115 I HN 0.147 nan 8.210 nan 0.000 0.523 116 N N 6.261 124.974 118.700 0.021 0.000 2.421 116 N HA 0.021 4.761 4.740 0.000 0.000 0.260 116 N C 0.963 176.440 175.510 -0.055 0.000 1.173 116 N CA 0.194 53.238 53.050 -0.009 0.000 0.960 116 N CB 0.498 38.983 38.487 -0.003 0.000 1.273 116 N HN 0.469 nan 8.380 nan 0.000 0.497 117 E N 2.542 122.693 120.200 -0.082 0.000 2.110 117 E HA -0.217 4.133 4.350 0.000 0.000 0.193 117 E C 1.355 177.856 176.600 -0.166 0.000 0.988 117 E CA 0.955 57.255 56.400 -0.165 0.000 0.804 117 E CB 0.182 29.797 29.700 -0.143 0.000 0.745 117 E HN 0.588 nan 8.360 nan 0.000 0.458 118 K N 1.114 121.442 120.400 -0.120 0.000 2.113 118 K HA -0.223 4.097 4.320 0.000 0.000 0.208 118 K C 1.624 178.134 176.600 -0.150 0.000 1.047 118 K CA 1.593 57.803 56.287 -0.128 0.000 0.928 118 K CB 0.120 32.570 32.500 -0.084 0.000 0.716 118 K HN 0.110 nan 8.250 nan 0.000 0.446 119 E N -0.906 119.225 120.200 -0.115 0.000 2.364 119 E HA -0.037 4.313 4.350 0.000 0.000 0.196 119 E C 1.353 177.888 176.600 -0.109 0.000 0.990 119 E CA 0.372 56.713 56.400 -0.098 0.000 0.886 119 E CB 0.547 30.221 29.700 -0.043 0.000 0.866 119 E HN 0.388 nan 8.360 nan 0.000 0.493 120 Q N -0.034 119.697 119.800 -0.115 0.000 2.185 120 Q HA 0.189 4.529 4.340 0.000 0.000 0.234 120 Q C -0.421 175.549 176.000 -0.051 0.000 0.819 120 Q CA -0.161 55.606 55.803 -0.060 0.000 0.961 120 Q CB 1.167 29.915 28.738 0.016 0.000 1.140 120 Q HN 0.001 nan 8.270 nan 0.000 0.492 121 L N 0.434 121.547 121.223 -0.183 0.000 2.356 121 L HA 0.430 4.770 4.340 0.000 0.000 0.277 121 L C -1.640 175.110 176.870 -0.200 0.000 0.996 121 L CA -0.715 54.027 54.840 -0.162 0.000 0.822 121 L CB 0.853 42.677 42.059 -0.391 0.000 1.256 121 L HN -0.068 nan 8.230 nan 0.000 0.413 122 Y N 5.135 125.486 120.300 0.085 0.000 2.328 122 Y HA 0.727 5.277 4.550 -0.000 0.000 0.337 122 Y C 0.240 176.292 175.900 0.253 0.000 1.008 122 Y CA -0.407 57.800 58.100 0.178 0.000 1.129 122 Y CB 1.184 39.779 38.460 0.226 0.000 1.185 122 Y HN 0.603 nan 8.280 nan 0.000 0.476 123 R N 2.783 123.413 120.500 0.217 0.000 2.710 123 R HA 0.605 4.945 4.340 0.000 0.000 0.270 123 R C -3.492 172.519 176.300 -0.481 0.000 1.021 123 R CA -2.271 53.745 56.100 -0.141 0.000 0.889 123 R CB 1.605 31.754 30.300 -0.252 0.000 1.243 123 R HN 0.238 nan 8.270 nan 0.000 0.464 124 P HA 0.027 nan 4.420 nan 0.000 0.271 124 P C -0.973 176.149 177.300 -0.298 0.000 1.218 124 P CA -0.034 62.681 63.100 -0.641 0.000 0.780 124 P CB 0.638 31.995 31.700 -0.571 0.000 0.901 125 D N 1.964 122.271 120.400 -0.156 0.000 2.453 125 D HA 0.046 4.686 4.640 0.000 0.000 0.223 125 D C 0.964 177.222 176.300 -0.070 0.000 1.183 125 D CA -0.079 53.845 54.000 -0.126 0.000 0.933 125 D CB -0.089 40.670 40.800 -0.068 0.000 1.038 125 D HN 0.222 nan 8.370 nan 0.000 0.513 126 T N -0.739 113.726 114.554 -0.148 0.000 3.194 126 T HA -0.082 4.268 4.350 0.000 0.000 0.251 126 T C 1.664 176.345 174.700 -0.031 0.000 1.132 126 T CA 0.474 62.524 62.100 -0.083 0.000 1.028 126 T CB -0.168 68.548 68.868 -0.254 0.000 0.976 126 T HN 0.212 nan 8.240 nan 0.000 0.535 127 S N 0.141 115.833 115.700 -0.013 0.000 2.489 127 S HA 0.148 4.618 4.470 0.000 0.000 0.228 127 S C 0.789 175.431 174.600 0.070 0.000 0.995 127 S CA -0.306 57.941 58.200 0.078 0.000 0.934 127 S CB -0.271 62.961 63.200 0.054 0.000 0.771 127 S HN 0.531 nan 8.310 nan 0.000 0.522 128 K N 2.290 122.736 120.400 0.077 0.000 2.120 128 K HA 0.260 4.580 4.320 0.000 0.000 0.245 128 K C 0.129 176.815 176.600 0.143 0.000 1.024 128 K CA -0.339 55.991 56.287 0.073 0.000 0.906 128 K CB 0.224 32.744 32.500 0.034 0.000 1.051 128 K HN 0.541 nan 8.250 nan 0.000 0.491 129 N N 0.313 119.055 118.700 0.070 0.000 2.415 129 N HA -0.087 4.653 4.740 0.000 0.000 0.248 129 N C 0.712 176.175 175.510 -0.078 0.000 1.271 129 N CA -0.162 52.918 53.050 0.050 0.000 0.913 129 N CB 0.335 38.812 38.487 -0.016 0.000 1.129 129 N HN 0.512 nan 8.380 nan 0.000 0.444 130 I N 1.444 121.851 120.570 -0.270 0.000 2.208 130 I HA -0.211 3.959 4.170 0.000 0.000 0.245 130 I C 1.627 177.441 176.117 -0.506 0.000 1.097 130 I CA 1.161 62.056 61.300 -0.675 0.000 1.363 130 I CB -0.361 37.043 38.000 -0.994 0.000 1.051 130 I HN 0.575 nan 8.210 nan 0.000 0.413 131 V N 0.506 120.156 119.914 -0.440 0.000 2.261 131 V HA -0.234 3.886 4.120 0.000 0.000 0.246 131 V C 2.587 178.493 176.094 -0.313 0.000 1.047 131 V CA 1.963 63.981 62.300 -0.470 0.000 1.015 131 V CB -0.804 30.678 31.823 -0.567 0.000 0.642 131 V HN 0.371 nan 8.190 nan 0.000 0.446 132 E N -0.761 119.310 120.200 -0.215 0.000 2.150 132 E HA -0.186 4.164 4.350 0.000 0.000 0.193 132 E C 2.219 178.768 176.600 -0.085 0.000 0.985 132 E CA 1.319 57.640 56.400 -0.132 0.000 0.814 132 E CB -0.797 28.852 29.700 -0.085 0.000 0.752 132 E HN 0.665 nan 8.360 nan 0.000 0.466 133 C N -0.089 119.161 119.300 -0.084 0.000 2.432 133 C HA -0.089 4.371 4.460 0.000 0.000 0.277 133 C C 2.690 177.685 174.990 0.007 0.000 1.249 133 C CA 0.880 59.886 59.018 -0.019 0.000 1.725 133 C CB -0.909 26.840 27.740 0.014 0.000 2.028 133 C HN 0.194 nan 8.230 nan 0.000 0.477 134 V N 1.097 120.974 119.914 -0.063 0.000 2.295 134 V HA -0.190 3.930 4.120 0.000 0.000 0.246 134 V C 2.749 178.862 176.094 0.031 0.000 1.049 134 V CA 2.405 64.710 62.300 0.009 0.000 1.024 134 V CB -0.769 31.017 31.823 -0.061 0.000 0.648 134 V HN 0.514 nan 8.190 nan 0.000 0.447 135 R N -0.110 120.346 120.500 -0.073 0.000 2.096 135 R HA -0.202 4.138 4.340 0.000 0.000 0.235 135 R C 2.127 178.445 176.300 0.031 0.000 1.127 135 R CA 1.944 58.023 56.100 -0.036 0.000 0.968 135 R CB -0.467 29.763 30.300 -0.117 0.000 0.861 135 R HN 0.663 nan 8.270 nan 0.000 0.440 136 D N -0.324 120.094 120.400 0.030 0.000 2.097 136 D HA -0.221 4.419 4.640 0.000 0.000 0.195 136 D C 1.711 178.089 176.300 0.130 0.000 0.989 136 D CA 0.977 55.012 54.000 0.059 0.000 0.827 136 D CB -0.049 40.778 40.800 0.045 0.000 0.966 136 D HN 0.150 nan 8.370 nan 0.000 0.456 137 Y N 0.846 121.154 120.300 0.014 0.000 2.263 137 Y HA -0.064 4.486 4.550 -0.000 0.000 0.292 137 Y C 1.973 177.885 175.900 0.020 0.000 1.130 137 Y CA 1.375 59.496 58.100 0.036 0.000 1.179 137 Y CB -0.888 37.611 38.460 0.065 0.000 0.998 137 Y HN 0.008 nan 8.280 nan 0.000 0.532 138 N N 0.333 119.049 118.700 0.025 0.000 2.036 138 N HA -0.207 4.533 4.740 0.000 0.000 0.195 138 N C 1.665 177.092 175.510 -0.139 0.000 1.037 138 N CA 2.117 55.138 53.050 -0.049 0.000 0.855 138 N CB -0.186 38.360 38.487 0.099 0.000 1.033 138 N HN 0.274 nan 8.380 nan 0.000 0.423 139 E N 0.394 120.554 120.200 -0.067 0.000 2.106 139 E HA -0.118 4.232 4.350 0.000 0.000 0.192 139 E C 1.877 178.389 176.600 -0.146 0.000 0.984 139 E CA 0.832 57.172 56.400 -0.099 0.000 0.806 139 E CB -0.159 29.520 29.700 -0.036 0.000 0.750 139 E HN 0.517 nan 8.360 nan 0.000 0.458 140 K N 0.351 120.699 120.400 -0.087 0.000 2.057 140 K HA -0.055 4.265 4.320 0.000 0.000 0.206 140 K C 2.152 178.597 176.600 -0.258 0.000 1.050 140 K CA 0.810 57.085 56.287 -0.020 0.000 0.935 140 K CB -0.007 32.613 32.500 0.200 0.000 0.715 140 K HN 0.058 nan 8.250 nan 0.000 0.439 141 I N 1.705 121.983 120.570 -0.487 0.000 2.252 141 I HA -0.222 3.948 4.170 0.000 0.000 0.245 141 I C 2.150 177.775 176.117 -0.821 0.000 1.102 141 I CA 1.331 62.203 61.300 -0.712 0.000 1.385 141 I CB -0.773 36.791 38.000 -0.726 0.000 1.064 141 I HN 0.190 nan 8.210 nan 0.000 0.414 142 K N 0.685 120.532 120.400 -0.920 0.000 2.034 142 K HA -0.189 4.131 4.320 0.000 0.000 0.214 142 K C 0.905 177.159 176.600 -0.576 0.000 1.051 142 K CA 1.131 56.796 56.287 -1.037 0.000 0.931 142 K CB -0.119 32.010 32.500 -0.618 0.000 0.715 142 K HN 0.332 nan 8.250 nan 0.000 0.446 146 K N 1.412 121.685 120.400 -0.211 0.000 2.002 146 K HA -0.203 4.117 4.320 0.000 0.000 0.209 146 K C 2.014 178.488 176.600 -0.210 0.000 1.048 146 K CA 2.381 58.565 56.287 -0.172 0.000 0.930 146 K CB -0.034 32.364 32.500 -0.168 0.000 0.714 146 K HN 0.397 nan 8.250 nan 0.000 0.438 147 K N -0.846 119.364 120.400 -0.317 0.000 2.057 147 K HA -0.145 4.175 4.320 0.000 0.000 0.206 147 K C 0.993 177.230 176.600 -0.605 0.000 1.050 147 K CA 1.500 57.465 56.287 -0.536 0.000 0.935 147 K CB 0.047 32.072 32.500 -0.792 0.000 0.715 147 K HN 0.220 nan 8.250 nan 0.000 0.439 148 Y N -0.230 119.999 120.300 -0.118 0.000 2.481 148 Y HA 0.201 4.751 4.550 0.000 0.000 0.247 148 Y C 0.847 176.704 175.900 -0.072 0.000 1.151 148 Y CA 0.228 58.275 58.100 -0.088 0.000 1.238 148 Y CB 0.873 39.272 38.460 -0.101 0.000 1.179 148 Y HN 0.117 nan 8.280 nan 0.000 0.524 149 T N -0.864 113.693 114.554 0.005 0.000 12.862 149 T HA -0.262 4.088 4.350 0.000 0.000 0.413 149 T C 0.178 174.877 174.700 -0.001 0.000 1.489 149 T CA 1.904 64.002 62.100 -0.004 0.000 2.437 149 T CB -1.009 67.868 68.868 0.014 0.000 2.763 149 T HN 0.498 nan 8.240 nan 0.000 0.666 150 K N -0.186 120.222 120.400 0.012 0.000 2.672 150 K HA 0.685 5.005 4.320 0.000 0.000 0.295 150 K C -1.300 175.301 176.600 0.002 0.000 1.042 150 K CA -1.160 55.128 56.287 0.002 0.000 0.869 150 K CB 1.444 33.953 32.500 0.015 0.000 1.541 150 K HN 0.066 nan 8.250 nan 0.000 0.396 151 V N 2.327 122.248 119.914 0.010 0.000 2.508 151 V HA 0.007 4.127 4.120 0.000 0.000 0.281 151 V C 0.330 176.461 176.094 0.063 0.000 1.041 151 V CA 0.134 62.476 62.300 0.069 0.000 1.016 151 V CB 1.011 32.926 31.823 0.153 0.000 0.984 151 V HN 0.800 nan 8.190 nan 0.000 0.478 152 D N 3.600 124.028 120.400 0.047 0.000 2.201 152 D HA 0.209 4.849 4.640 0.000 0.000 0.209 152 D C 0.315 176.622 176.300 0.012 0.000 0.961 152 D CA 1.235 55.242 54.000 0.011 0.000 0.861 152 D CB 0.822 41.605 40.800 -0.028 0.000 0.997 152 D HN 0.414 nan 8.370 nan 0.000 0.486 153 I N 0.397 120.982 120.570 0.025 0.000 2.569 153 I HA 0.393 4.563 4.170 0.000 0.000 0.290 153 I C -1.088 175.048 176.117 0.033 0.000 1.088 153 I CA -0.829 60.478 61.300 0.012 0.000 1.047 153 I CB 2.511 40.494 38.000 -0.030 0.000 1.237 153 I HN -0.218 nan 8.210 nan 0.000 0.421 154 A N 7.404 130.240 122.820 0.025 0.000 2.319 154 A HA 0.810 5.130 4.320 0.000 0.000 0.310 154 A C -0.762 176.794 177.584 -0.047 0.000 1.152 154 A CA -0.393 51.643 52.037 -0.002 0.000 0.783 154 A CB 0.615 19.638 19.000 0.037 0.000 1.184 154 A HN 0.663 nan 8.150 nan 0.000 0.474 155 I N 3.298 123.846 120.570 -0.037 0.000 2.315 155 I HA 0.409 4.579 4.170 0.000 0.000 0.291 155 I C -0.605 175.471 176.117 -0.067 0.000 1.006 155 I CA -0.041 61.248 61.300 -0.017 0.000 1.265 155 I CB 1.043 39.114 38.000 0.118 0.000 1.387 155 I HN 0.529 nan 8.210 nan 0.000 0.475 156 L N 5.355 126.458 121.223 -0.200 0.000 2.350 156 L HA 0.825 5.165 4.340 0.000 0.000 0.260 156 L C 0.229 177.026 176.870 -0.121 0.000 1.015 156 L CA -0.561 54.118 54.840 -0.268 0.000 0.821 156 L CB 2.163 43.804 42.059 -0.695 0.000 1.370 156 L HN 0.617 nan 8.230 nan 0.000 0.416 160 S N -0.955 114.731 115.700 -0.024 0.000 2.481 160 S HA -0.035 4.435 4.470 0.000 0.000 0.231 160 S C 1.212 175.651 174.600 -0.267 0.000 0.996 160 S CA 1.768 59.877 58.200 -0.151 0.000 0.942 160 S CB -0.048 63.120 63.200 -0.052 0.000 0.768 160 S HN 0.714 nan 8.310 nan 0.000 0.520 161 D N -0.045 120.328 120.400 -0.045 0.000 2.325 161 D HA 0.098 4.738 4.640 0.000 0.000 0.225 161 D C 0.176 176.606 176.300 0.216 0.000 1.096 161 D CA -0.572 53.475 54.000 0.078 0.000 0.844 161 D CB -1.027 39.934 40.800 0.268 0.000 0.925 161 D HN 0.333 nan 8.370 nan 0.000 0.513 162 F N -0.256 119.816 119.950 0.204 0.000 2.794 162 F HA -0.273 4.254 4.527 -0.000 0.000 0.335 162 F C 0.893 176.789 175.800 0.159 0.000 0.653 162 F CA 0.501 58.612 58.000 0.187 0.000 1.266 162 F CB -2.674 36.468 39.000 0.238 0.000 1.666 162 F HN 0.426 nan 8.300 nan 0.000 0.314 163 H N 2.475 121.646 119.070 0.169 0.000 2.707 163 H HA 0.648 5.204 4.556 0.000 0.000 0.359 163 H C 0.390 175.760 175.328 0.070 0.000 1.113 163 H CA 0.363 56.420 56.048 0.016 0.000 1.422 163 H CB 1.319 30.875 29.762 -0.343 0.000 1.443 163 H HN 0.519 nan 8.280 nan 0.000 0.591 164 I N -0.991 119.592 120.570 0.022 0.000 3.002 164 I HA 0.646 4.816 4.170 0.000 0.000 0.310 164 I C 0.559 176.732 176.117 0.094 0.000 1.087 164 I CA -0.451 60.885 61.300 0.059 0.000 1.017 164 I CB 1.939 40.121 38.000 0.304 0.000 1.226 164 I HN 0.941 nan 8.210 nan 0.000 0.443 165 A N 3.738 126.621 122.820 0.106 0.000 5.483 165 A HA -0.256 4.064 4.320 0.000 0.000 0.309 165 A C 0.895 178.585 177.584 0.175 0.000 1.898 165 A CA 1.414 53.543 52.037 0.153 0.000 0.716 165 A CB -2.204 16.904 19.000 0.179 0.000 1.309 165 A HN 1.052 nan 8.150 nan 0.000 0.380 166 S N -0.159 115.643 115.700 0.170 0.000 2.525 166 S HA 0.508 4.978 4.470 0.000 0.000 0.242 166 S C -0.274 174.353 174.600 0.044 0.000 1.164 166 S CA -0.105 58.144 58.200 0.082 0.000 1.154 166 S CB -0.337 63.072 63.200 0.348 0.000 0.875 166 S HN 0.484 nan 8.310 nan 0.000 0.482 167 L N 2.376 123.600 121.223 0.002 0.000 2.328 167 L HA 0.426 4.766 4.340 0.000 0.000 0.280 167 L C -0.840 176.013 176.870 -0.029 0.000 1.111 167 L CA -0.184 54.697 54.840 0.069 0.000 0.909 167 L CB -0.268 41.869 42.059 0.130 0.000 1.277 167 L HN 0.246 nan 8.230 nan 0.000 0.433 168 F N 3.719 123.755 119.950 0.144 0.000 2.411 168 F HA 0.392 4.919 4.527 0.000 0.000 0.350 168 F C -1.734 174.117 175.800 0.084 0.000 1.114 168 F CA -2.471 55.593 58.000 0.106 0.000 1.135 168 F CB 0.702 39.705 39.000 0.006 0.000 1.120 168 F HN 0.250 nan 8.300 nan 0.000 0.495 169 P HA -0.102 nan 4.420 nan 0.000 0.265 169 P C -0.468 176.902 177.300 0.118 0.000 1.187 169 P CA -0.001 63.169 63.100 0.116 0.000 0.766 169 P CB 0.437 32.191 31.700 0.091 0.000 0.820 170 N N 3.181 121.906 118.700 0.042 0.000 2.430 170 N HA 0.079 4.819 4.740 0.000 0.000 0.265 170 N C 1.071 176.555 175.510 -0.044 0.000 1.100 170 N CA 0.073 53.055 53.050 -0.114 0.000 0.961 170 N CB 0.247 38.469 38.487 -0.440 0.000 1.075 170 N HN 0.275 nan 8.380 nan 0.000 0.478 171 I N 3.028 123.593 120.570 -0.009 0.000 2.286 171 I HA -0.240 3.930 4.170 0.000 0.000 0.248 171 I C 1.740 177.897 176.117 0.066 0.000 1.115 171 I CA 0.892 62.226 61.300 0.056 0.000 1.392 171 I CB -0.252 37.786 38.000 0.063 0.000 1.065 171 I HN 0.491 nan 8.210 nan 0.000 0.418 172 F N 1.483 121.369 119.950 -0.107 0.000 2.113 172 F HA -0.228 4.299 4.527 0.000 0.000 0.297 172 F C 2.112 178.008 175.800 0.161 0.000 1.103 172 F CA 1.523 59.502 58.000 -0.036 0.000 1.248 172 F CB -0.395 38.545 39.000 -0.100 0.000 0.999 172 F HN -0.093 nan 8.300 nan 0.000 0.475 173 F N 0.666 120.528 119.950 -0.147 0.000 2.134 173 F HA -0.174 4.353 4.527 0.000 0.000 0.299 173 F C 2.607 178.321 175.800 -0.144 0.000 1.097 173 F CA 1.248 59.114 58.000 -0.222 0.000 1.264 173 F CB -1.803 37.153 39.000 -0.073 0.000 1.001 173 F HN 0.122 nan 8.300 nan 0.000 0.479 174 N N 1.125 119.896 118.700 0.119 0.000 2.106 174 N HA -0.153 4.587 4.740 0.000 0.000 0.188 174 N C 1.994 177.502 175.510 -0.003 0.000 1.029 174 N CA 1.265 54.344 53.050 0.049 0.000 0.848 174 N CB -0.272 38.261 38.487 0.078 0.000 1.007 174 N HN 0.248 nan 8.380 nan 0.000 0.423 175 I N -0.057 120.505 120.570 -0.014 0.000 2.179 175 I HA -0.247 3.923 4.170 0.000 0.000 0.242 175 I C 1.398 177.531 176.117 0.026 0.000 1.088 175 I CA 0.605 61.871 61.300 -0.057 0.000 1.357 175 I CB -0.447 37.405 38.000 -0.245 0.000 1.051 175 I HN 0.143 nan 8.210 nan 0.000 0.409 179 N N -0.638 118.132 118.700 0.117 0.000 2.474 179 N HA 0.172 4.912 4.740 0.000 0.000 0.224 179 N C 0.562 175.962 175.510 -0.184 0.000 1.092 179 N CA 0.432 53.508 53.050 0.043 0.000 0.844 179 N CB 0.662 39.215 38.487 0.110 0.000 1.381 179 N HN 0.076 nan 8.380 nan 0.000 0.458 180 Y N 1.310 121.526 120.300 -0.141 0.000 2.558 180 Y HA 0.224 4.774 4.550 0.000 0.000 0.273 180 Y C 0.894 176.620 175.900 -0.291 0.000 1.100 180 Y CA -0.189 57.719 58.100 -0.321 0.000 1.276 180 Y CB 0.129 38.085 38.460 -0.840 0.000 1.196 180 Y HN -0.080 nan 8.280 nan 0.000 0.527 181 Q N 1.933 121.670 119.800 -0.105 0.000 2.263 181 Q HA 0.011 4.351 4.340 0.000 0.000 0.289 181 Q C 0.251 176.299 176.000 0.080 0.000 1.061 181 Q CA 0.582 56.426 55.803 0.068 0.000 0.927 181 Q CB -0.195 28.615 28.738 0.120 0.000 1.154 181 Q HN 0.302 nan 8.270 nan 0.000 0.378 182 N N 2.170 120.926 118.700 0.094 0.000 2.753 182 N HA -0.232 4.508 4.740 0.000 0.000 0.251 182 N C -0.884 174.687 175.510 0.101 0.000 1.097 182 N CA 1.240 54.345 53.050 0.091 0.000 0.786 182 N CB -1.647 36.886 38.487 0.077 0.000 1.137 182 N HN 0.659 nan 8.380 nan 0.000 0.566 183 S N -1.936 113.819 115.700 0.092 0.000 3.581 183 S HA -0.284 4.186 4.470 0.000 0.000 0.354 183 S C 0.982 175.608 174.600 0.044 0.000 1.059 183 S CA 0.979 59.218 58.200 0.064 0.000 1.060 183 S CB -1.475 61.763 63.200 0.064 0.000 0.908 183 S HN 0.590 nan 8.310 nan 0.000 0.475 184 Y N 0.628 120.887 120.300 -0.069 0.000 2.181 184 Y HA -0.085 4.465 4.550 -0.000 0.000 0.288 184 Y C 1.597 177.403 175.900 -0.156 0.000 1.146 184 Y CA 2.168 60.221 58.100 -0.077 0.000 1.164 184 Y CB -0.055 38.386 38.460 -0.032 0.000 0.982 184 Y HN 0.558 nan 8.280 nan 0.000 0.515 185 I N -3.183 117.215 120.570 -0.287 0.000 3.673 185 I HA 0.016 4.186 4.170 0.000 0.000 0.281 185 I C -0.683 174.983 176.117 -0.751 0.000 1.182 185 I CA -0.152 60.782 61.300 -0.612 0.000 1.391 185 I CB 0.384 37.993 38.000 -0.652 0.000 1.383 185 I HN -0.224 nan 8.210 nan 0.000 0.456 186 Y N 0.536 120.671 120.300 -0.274 0.000 2.524 186 Y HA 0.364 4.914 4.550 0.000 0.000 0.344 186 Y C -0.199 175.635 175.900 -0.111 0.000 1.012 186 Y CA -1.741 56.215 58.100 -0.240 0.000 1.068 186 Y CB 0.501 38.728 38.460 -0.388 0.000 1.249 186 Y HN -0.144 nan 8.280 nan 0.000 0.468 187 D N 1.617 122.137 120.400 0.201 0.000 2.451 187 D HA -0.066 4.574 4.640 0.000 0.000 0.254 187 D C 0.984 177.451 176.300 0.279 0.000 1.204 187 D CA 0.606 54.716 54.000 0.183 0.000 0.896 187 D CB 0.712 41.606 40.800 0.156 0.000 1.136 187 D HN 0.774 nan 8.370 nan 0.000 0.499 188 E N 1.758 122.095 120.200 0.229 0.000 2.204 188 E HA -0.151 4.199 4.350 0.000 0.000 0.194 188 E C 1.339 178.056 176.600 0.195 0.000 0.989 188 E CA 0.684 57.231 56.400 0.244 0.000 0.824 188 E CB 0.237 30.047 29.700 0.183 0.000 0.756 188 E HN 0.443 nan 8.360 nan 0.000 0.477 189 S N 0.248 116.040 115.700 0.153 0.000 2.465 189 S HA -0.177 4.293 4.470 0.000 0.000 0.241 189 S C 1.972 176.641 174.600 0.116 0.000 1.000 189 S CA 1.068 59.339 58.200 0.119 0.000 0.964 189 S CB -0.260 62.996 63.200 0.094 0.000 0.763 189 S HN 0.425 nan 8.310 nan 0.000 0.512 190 S N 0.768 116.555 115.700 0.145 0.000 2.447 190 S HA 0.062 4.532 4.470 0.000 0.000 0.233 190 S C 0.572 175.226 174.600 0.090 0.000 1.006 190 S CA 0.340 58.616 58.200 0.126 0.000 0.957 190 S CB -0.357 62.950 63.200 0.178 0.000 0.773 190 S HN 0.302 nan 8.310 nan 0.000 0.507 191 I N 1.343 121.969 120.570 0.093 0.000 2.465 191 I HA 0.481 4.651 4.170 0.000 0.000 0.291 191 I C -0.297 175.887 176.117 0.113 0.000 1.014 191 I CA -0.835 60.505 61.300 0.066 0.000 1.093 191 I CB 1.744 39.732 38.000 -0.020 0.000 1.267 191 I HN 0.123 nan 8.210 nan 0.000 0.431 192 K N 6.038 126.484 120.400 0.077 0.000 2.423 192 K HA 0.416 4.736 4.320 0.000 0.000 0.234 192 K C -0.938 175.688 176.600 0.044 0.000 1.051 192 K CA -0.440 55.886 56.287 0.064 0.000 1.021 192 K CB 0.872 33.395 32.500 0.039 0.000 1.474 192 K HN 0.442 nan 8.250 nan 0.000 0.474 193 V N 3.143 123.096 119.914 0.064 0.000 2.584 193 V HA -0.050 4.070 4.120 0.000 0.000 0.303 193 V C 0.770 176.861 176.094 -0.004 0.000 1.035 193 V CA 0.199 62.519 62.300 0.032 0.000 1.172 193 V CB 0.292 32.106 31.823 -0.016 0.000 0.896 193 V HN 0.760 nan 8.190 nan 0.000 0.486 194 A N 4.744 127.546 122.820 -0.030 0.000 2.281 194 A HA 0.695 5.015 4.320 0.000 0.000 0.329 194 A C 0.015 177.590 177.584 -0.015 0.000 1.122 194 A CA -0.809 51.212 52.037 -0.026 0.000 0.850 194 A CB 0.642 19.620 19.000 -0.036 0.000 1.207 194 A HN 0.881 nan 8.150 nan 0.000 0.495 200 S N 1.714 117.358 115.700 -0.093 0.000 2.572 200 S HA 0.183 4.653 4.470 0.000 0.000 0.267 200 S C 0.707 175.205 174.600 -0.170 0.000 1.361 200 S CA -0.002 58.133 58.200 -0.107 0.000 1.009 200 S CB 0.242 63.383 63.200 -0.100 0.000 0.888 200 S HN 0.702 nan 8.310 nan 0.000 0.553 201 D N 1.371 121.667 120.400 -0.173 0.000 2.149 201 D HA -0.108 4.532 4.640 0.000 0.000 0.198 201 D C 1.642 177.783 176.300 -0.264 0.000 0.990 201 D CA 1.215 55.060 54.000 -0.257 0.000 0.839 201 D CB -0.531 40.143 40.800 -0.209 0.000 0.948 201 D HN 0.549 nan 8.370 nan 0.000 0.460 202 N N 0.989 119.593 118.700 -0.160 0.000 2.104 202 N HA -0.130 4.610 4.740 0.000 0.000 0.190 202 N C 1.255 176.704 175.510 -0.102 0.000 1.024 202 N CA 0.998 54.004 53.050 -0.073 0.000 0.853 202 N CB -0.290 38.186 38.487 -0.020 0.000 1.008 202 N HN 0.233 nan 8.380 nan 0.000 0.424 203 D N 0.367 120.688 120.400 -0.133 0.000 2.149 203 D HA -0.037 4.603 4.640 0.000 0.000 0.201 203 D C 1.498 177.667 176.300 -0.218 0.000 0.972 203 D CA 0.570 54.492 54.000 -0.129 0.000 0.835 203 D CB -0.342 40.396 40.800 -0.104 0.000 0.966 203 D HN 0.188 nan 8.370 nan 0.000 0.476 204 N N 0.644 119.113 118.700 -0.385 0.000 2.120 204 N HA -0.116 4.624 4.740 0.000 0.000 0.188 204 N C 1.802 176.950 175.510 -0.603 0.000 1.024 204 N CA 0.294 52.937 53.050 -0.678 0.000 0.852 204 N CB -0.342 37.343 38.487 -1.335 0.000 1.003 204 N HN 0.135 nan 8.380 nan 0.000 0.424 205 L N 1.868 122.822 121.223 -0.449 0.000 2.131 205 L HA -0.093 4.247 4.340 0.000 0.000 0.210 205 L C 1.315 178.131 176.870 -0.090 0.000 1.092 205 L CA 1.633 56.386 54.840 -0.145 0.000 0.759 205 L CB -0.805 41.200 42.059 -0.090 0.000 0.903 205 L HN 0.026 nan 8.230 nan 0.000 0.435 206 D N -0.465 119.869 120.400 -0.110 0.000 2.239 206 D HA -0.218 4.422 4.640 0.000 0.000 0.202 206 D C 2.157 178.431 176.300 -0.044 0.000 0.993 206 D CA 1.308 55.269 54.000 -0.064 0.000 0.874 206 D CB -0.045 40.725 40.800 -0.050 0.000 0.922 206 D HN 0.394 nan 8.370 nan 0.000 0.464 207 L N -0.089 121.102 121.223 -0.053 0.000 2.395 207 L HA 0.029 4.369 4.340 0.000 0.000 0.218 207 L C 0.824 177.692 176.870 -0.003 0.000 1.130 207 L CA 0.158 54.982 54.840 -0.027 0.000 0.826 207 L CB -0.012 42.031 42.059 -0.028 0.000 0.941 207 L HN -0.096 nan 8.230 nan 0.000 0.451 208 L N 1.134 122.374 121.223 0.028 0.000 2.261 208 L HA 0.194 4.534 4.340 0.000 0.000 0.289 208 L C 0.708 177.670 176.870 0.154 0.000 1.059 208 L CA -0.240 54.666 54.840 0.109 0.000 0.816 208 L CB 0.891 43.014 42.059 0.107 0.000 1.191 208 L HN -0.001 nan 8.230 nan 0.000 0.431 209 K N 1.245 121.719 120.400 0.123 0.000 2.358 209 K HA 0.199 4.519 4.320 0.000 0.000 0.200 209 K C 0.388 176.880 176.600 -0.181 0.000 1.030 209 K CA 0.008 56.275 56.287 -0.033 0.000 1.097 209 K CB 0.595 33.070 32.500 -0.041 0.000 0.862 209 K HN 0.480 nan 8.250 nan 0.000 0.534 210 E N -0.111 119.987 120.200 -0.170 0.000 2.342 210 E HA 0.095 4.445 4.350 0.000 0.000 0.257 210 E C 0.725 177.028 176.600 -0.494 0.000 1.150 210 E CA -0.157 55.962 56.400 -0.469 0.000 0.926 210 E CB 0.277 29.394 29.700 -0.972 0.000 1.074 210 E HN 0.057 nan 8.360 nan 0.000 0.449 211 Y N -0.686 119.399 120.300 -0.358 0.000 2.476 211 Y HA 0.109 4.659 4.550 -0.000 0.000 0.283 211 Y C 0.679 176.435 175.900 -0.240 0.000 1.109 211 Y CA 0.152 58.103 58.100 -0.247 0.000 1.246 211 Y CB 0.923 39.231 38.460 -0.252 0.000 1.068 211 Y HN 0.039 nan 8.280 nan 0.000 0.552 212 V N -0.356 119.440 119.914 -0.196 0.000 2.760 212 V HA 0.359 4.479 4.120 0.000 0.000 0.309 212 V C -1.452 174.543 176.094 -0.166 0.000 1.077 212 V CA -1.263 61.005 62.300 -0.054 0.000 0.910 212 V CB 1.842 33.704 31.823 0.065 0.000 1.008 212 V HN -0.082 nan 8.190 nan 0.000 0.424 213 Y N 2.700 123.187 120.300 0.312 0.000 2.576 213 Y HA 0.606 5.156 4.550 -0.000 0.000 0.346 213 Y C -0.470 175.640 175.900 0.349 0.000 1.018 213 Y CA -1.152 57.151 58.100 0.338 0.000 1.050 213 Y CB 1.835 40.471 38.460 0.293 0.000 1.280 213 Y HN 0.601 nan 8.280 nan 0.000 0.474 214 F N 3.030 123.175 119.950 0.325 0.000 2.438 214 F HA 0.541 5.068 4.527 0.000 0.000 0.356 214 F C 0.072 176.005 175.800 0.221 0.000 1.099 214 F CA -0.707 57.414 58.000 0.200 0.000 1.185 214 F CB 0.122 39.192 39.000 0.116 0.000 1.115 214 F HN 0.509 nan 8.300 nan 0.000 0.526 215 T N 1.595 116.213 114.554 0.105 0.000 2.901 215 T HA 0.801 5.151 4.350 0.000 0.000 0.293 215 T C -0.409 174.173 174.700 -0.197 0.000 1.084 215 T CA -0.685 61.368 62.100 -0.080 0.000 1.008 215 T CB 1.648 70.650 68.868 0.223 0.000 1.170 215 T HN 0.729 nan 8.240 nan 0.000 0.509 216 T N -1.562 112.853 114.554 -0.231 0.000 2.900 216 T HA 0.768 5.118 4.350 0.000 0.000 0.295 216 T C -0.276 174.175 174.700 -0.415 0.000 1.044 216 T CA -0.641 61.307 62.100 -0.254 0.000 0.995 216 T CB 1.930 70.637 68.868 -0.268 0.000 1.072 216 T HN 0.912 nan 8.240 nan 0.000 0.473 217 T N 0.717 114.993 114.554 -0.462 0.000 2.591 217 T HA 0.548 4.898 4.350 0.000 0.000 0.274 217 T C -0.661 173.879 174.700 -0.267 0.000 0.945 217 T CA -0.663 61.062 62.100 -0.626 0.000 1.087 217 T CB 0.844 69.012 68.868 -1.167 0.000 1.416 217 T HN 1.009 nan 8.240 nan 0.000 0.514 218 N N 0.975 119.561 118.700 -0.190 0.000 2.467 218 N HA 0.229 4.969 4.740 0.000 0.000 0.262 218 N C 0.450 175.970 175.510 0.016 0.000 1.234 218 N CA -0.191 52.828 53.050 -0.051 0.000 0.952 218 N CB 0.185 38.670 38.487 -0.003 0.000 1.158 218 N HN 0.484 nan 8.380 nan 0.000 0.463 219 N N -0.379 118.354 118.700 0.054 0.000 2.244 219 N HA -0.064 4.676 4.740 0.000 0.000 0.183 219 N C 0.750 176.323 175.510 0.104 0.000 1.016 219 N CA 0.647 53.740 53.050 0.072 0.000 0.866 219 N CB -0.337 38.191 38.487 0.068 0.000 0.980 219 N HN 0.577 nan 8.380 nan 0.000 0.430 220 F N 1.503 121.454 119.950 0.000 0.000 2.161 220 F HA -0.144 4.383 4.527 0.000 0.000 0.300 220 F C 1.101 176.909 175.800 0.014 0.000 1.089 220 F CA 1.322 59.324 58.000 0.005 0.000 1.282 220 F CB 0.077 39.077 39.000 -0.001 0.000 1.010 220 F HN -0.013 nan 8.300 nan 0.000 0.485 221 D N 0.030 120.536 120.400 0.175 0.000 2.328 221 D HA 0.119 4.759 4.640 0.000 0.000 0.226 221 D C -0.302 176.037 176.300 0.066 0.000 1.066 221 D CA 0.651 54.722 54.000 0.119 0.000 0.861 221 D CB 0.150 41.053 40.800 0.171 0.000 0.912 221 D HN 0.004 nan 8.370 nan 0.000 0.521 222 V N 1.288 121.226 119.914 0.039 0.000 3.283 222 V HA -0.240 3.880 4.120 0.000 0.000 0.461 222 V C 1.507 177.657 176.094 0.094 0.000 0.682 222 V CA 0.041 62.386 62.300 0.075 0.000 1.989 222 V CB -1.226 30.663 31.823 0.111 0.000 2.451 222 V HN 0.283 nan 8.190 nan 0.000 0.496 223 R N 3.763 124.316 120.500 0.088 0.000 2.081 223 R HA -0.057 4.283 4.340 0.000 0.000 0.235 223 R C 0.855 177.225 176.300 0.117 0.000 1.131 223 R CA 1.701 57.837 56.100 0.061 0.000 0.960 223 R CB 0.199 30.542 30.300 0.071 0.000 0.856 223 R HN 0.727 nan 8.270 nan 0.000 0.436 224 K N 1.555 122.103 120.400 0.246 0.000 2.227 224 K HA 0.247 4.567 4.320 0.000 0.000 0.280 224 K C -0.597 176.247 176.600 0.406 0.000 1.041 224 K CA -0.533 56.005 56.287 0.418 0.000 0.905 224 K CB 1.389 34.149 32.500 0.433 0.000 1.068 224 K HN 0.072 nan 8.250 nan 0.000 0.470 225 R N 2.463 123.226 120.500 0.438 0.000 2.807 225 R HA 0.538 4.878 4.340 0.000 0.000 0.276 225 R C -0.417 176.143 176.300 0.434 0.000 0.979 225 R CA -0.938 55.403 56.100 0.403 0.000 0.928 225 R CB 1.182 31.721 30.300 0.398 0.000 1.191 225 R HN 0.518 nan 8.270 nan 0.000 0.471 226 I N 0.145 120.935 120.570 0.366 0.000 2.406 226 I HA 0.352 4.522 4.170 0.000 0.000 0.290 226 I C 0.161 176.499 176.117 0.369 0.000 0.999 226 I CA -0.358 61.153 61.300 0.352 0.000 1.124 226 I CB 2.267 40.430 38.000 0.271 0.000 1.289 226 I HN 0.371 nan 8.210 nan 0.000 0.441 227 T N 5.487 120.278 114.554 0.394 0.000 2.912 227 T HA 0.560 4.910 4.350 0.000 0.000 0.299 227 T C -0.400 174.524 174.700 0.372 0.000 1.052 227 T CA -0.622 61.703 62.100 0.376 0.000 0.996 227 T CB 1.246 70.317 68.868 0.338 0.000 1.070 227 T HN 0.415 nan 8.240 nan 0.000 0.465 228 V N 3.223 123.352 119.914 0.359 0.000 3.237 228 V HA 0.637 4.757 4.120 0.000 0.000 0.305 228 V C 0.733 176.995 176.094 0.281 0.000 1.096 228 V CA -0.293 62.179 62.300 0.286 0.000 1.130 228 V CB 0.486 32.498 31.823 0.314 0.000 1.048 228 V HN 1.049 nan 8.190 nan 0.000 0.484 229 S N 2.571 118.410 115.700 0.231 0.000 2.617 229 S HA 0.322 4.792 4.470 0.000 0.000 0.269 229 S C 0.683 175.398 174.600 0.193 0.000 1.292 229 S CA -0.110 58.245 58.200 0.259 0.000 1.010 229 S CB 1.227 64.552 63.200 0.210 0.000 0.944 229 S HN 1.060 nan 8.310 nan 0.000 0.536 230 L N 1.377 122.693 121.223 0.155 0.000 2.083 230 L HA -0.032 4.308 4.340 0.000 0.000 0.209 230 L C 2.008 178.955 176.870 0.128 0.000 1.083 230 L CA 2.361 57.265 54.840 0.107 0.000 0.752 230 L CB -1.252 40.784 42.059 -0.039 0.000 0.899 230 L HN 1.015 nan 8.230 nan 0.000 0.433 231 D N -1.226 119.212 120.400 0.063 0.000 2.104 231 D HA -0.257 4.383 4.640 0.000 0.000 0.194 231 D C 2.172 178.545 176.300 0.122 0.000 0.994 231 D CA 1.424 55.486 54.000 0.104 0.000 0.830 231 D CB -0.116 40.688 40.800 0.006 0.000 0.959 231 D HN 0.286 nan 8.370 nan 0.000 0.452 232 L N 0.175 121.446 121.223 0.081 0.000 2.012 232 L HA -0.103 4.237 4.340 0.000 0.000 0.210 232 L C 2.102 179.058 176.870 0.143 0.000 1.073 232 L CA 1.554 56.449 54.840 0.091 0.000 0.748 232 L CB -0.474 41.644 42.059 0.098 0.000 0.891 232 L HN 0.226 nan 8.230 nan 0.000 0.431 233 L N -1.115 120.220 121.223 0.186 0.000 2.056 233 L HA -0.090 4.250 4.340 0.000 0.000 0.207 233 L C 2.519 179.491 176.870 0.171 0.000 1.078 233 L CA 1.150 56.106 54.840 0.194 0.000 0.749 233 L CB -1.386 40.800 42.059 0.210 0.000 0.901 233 L HN 0.449 nan 8.230 nan 0.000 0.433 234 G N -0.219 108.714 108.800 0.221 0.000 2.448 234 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 234 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 234 G C 1.310 176.226 174.900 0.026 0.000 1.127 234 G CA 0.919 46.079 45.100 0.099 0.000 0.766 234 G HN 0.349 nan 8.290 nan 0.000 0.552 235 N N 0.514 119.259 118.700 0.075 0.000 2.461 235 N HA 0.254 4.994 4.740 0.000 0.000 0.188 235 N C 1.061 176.599 175.510 0.046 0.000 1.134 235 N CA 0.427 53.503 53.050 0.044 0.000 0.878 235 N CB -0.084 38.432 38.487 0.049 0.000 0.972 235 N HN 0.280 nan 8.380 nan 0.000 0.456 236 A N -0.552 122.308 122.820 0.068 0.000 2.498 236 A HA 0.162 4.482 4.320 0.000 0.000 0.239 236 A C 1.331 178.942 177.584 0.044 0.000 1.068 236 A CA -0.006 52.073 52.037 0.070 0.000 0.766 236 A CB 0.194 19.252 19.000 0.097 0.000 1.003 236 A HN 0.357 nan 8.150 nan 0.000 0.497 237 S N 0.405 116.126 115.700 0.034 0.000 2.428 237 S HA 0.039 4.509 4.470 0.000 0.000 0.230 237 S C 0.923 175.539 174.600 0.026 0.000 1.014 237 S CA 1.312 59.525 58.200 0.021 0.000 0.957 237 S CB -0.079 63.126 63.200 0.007 0.000 0.784 237 S HN 0.889 nan 8.310 nan 0.000 0.499 238 S N 0.765 116.484 115.700 0.032 0.000 2.619 238 S HA 0.568 5.038 4.470 0.000 0.000 0.280 238 S C -1.809 172.822 174.600 0.052 0.000 1.150 238 S CA -0.864 57.364 58.200 0.045 0.000 0.978 238 S CB 0.691 63.902 63.200 0.019 0.000 1.041 238 S HN 0.024 nan 8.310 nan 0.000 0.485 239 K N 3.683 124.126 120.400 0.072 0.000 2.274 239 K HA 0.637 4.957 4.320 0.000 0.000 0.262 239 K C -0.963 175.668 176.600 0.051 0.000 0.961 239 K CA -0.183 56.128 56.287 0.040 0.000 0.833 239 K CB 1.437 33.991 32.500 0.090 0.000 1.102 239 K HN 0.583 nan 8.250 nan 0.000 0.436 240 I N 3.895 124.445 120.570 -0.034 0.000 2.411 240 I HA 0.331 4.501 4.170 0.000 0.000 0.284 240 I C -0.877 175.166 176.117 -0.124 0.000 1.012 240 I CA -0.723 60.587 61.300 0.017 0.000 1.119 240 I CB 0.686 38.751 38.000 0.108 0.000 1.261 240 I HN 0.385 nan 8.210 nan 0.000 0.448 241 F N 6.161 126.098 119.950 -0.020 0.000 2.394 241 F HA 0.429 4.957 4.527 0.000 0.000 0.340 241 F C 0.172 175.943 175.800 -0.049 0.000 1.105 241 F CA -0.435 57.537 58.000 -0.046 0.000 1.124 241 F CB 1.187 40.090 39.000 -0.163 0.000 1.145 241 F HN 0.218 nan 8.300 nan 0.000 0.505 242 L N 5.821 127.166 121.223 0.203 0.000 2.297 242 L HA 0.365 4.705 4.340 0.000 0.000 0.277 242 L C -0.880 176.134 176.870 0.240 0.000 1.040 242 L CA -0.190 54.824 54.840 0.289 0.000 0.867 242 L CB 0.345 42.567 42.059 0.272 0.000 1.244 242 L HN 0.480 nan 8.230 nan 0.000 0.433 243 L N 4.256 125.582 121.223 0.171 0.000 2.335 243 L HA 0.297 4.637 4.340 0.000 0.000 0.268 243 L C 0.324 177.059 176.870 -0.225 0.000 1.037 243 L CA -0.372 54.437 54.840 -0.050 0.000 0.895 243 L CB 0.567 42.542 42.059 -0.140 0.000 1.266 243 L HN 0.602 nan 8.230 nan 0.000 0.439 244 N N 0.491 118.907 118.700 -0.474 0.000 2.321 244 N HA 0.040 4.780 4.740 0.000 0.000 0.242 244 N C -0.198 175.013 175.510 -0.498 0.000 1.141 244 N CA -0.291 52.244 53.050 -0.858 0.000 0.864 244 N CB 0.603 38.153 38.487 -1.562 0.000 1.100 244 N HN 0.466 nan 8.380 nan 0.000 0.510 245 S N -2.334 113.158 115.700 -0.346 0.000 2.607 245 S HA 0.364 4.834 4.470 0.000 0.000 0.273 245 S C 0.899 175.313 174.600 -0.310 0.000 1.148 245 S CA -0.151 57.874 58.200 -0.292 0.000 0.833 245 S CB 1.093 64.163 63.200 -0.216 0.000 1.130 245 S HN 0.118 nan 8.310 nan 0.000 0.470 246 T N -1.086 113.243 114.554 -0.375 0.000 2.788 246 T HA -0.125 4.225 4.350 0.000 0.000 0.268 246 T C 0.993 175.600 174.700 -0.155 0.000 1.044 246 T CA 1.868 63.677 62.100 -0.486 0.000 1.139 246 T CB -0.921 67.588 68.868 -0.599 0.000 0.867 246 T HN 0.578 nan 8.240 nan 0.000 0.454 247 D N 1.595 121.929 120.400 -0.110 0.000 2.104 247 D HA -0.037 4.603 4.640 0.000 0.000 0.194 247 D C 2.245 178.543 176.300 -0.003 0.000 0.994 247 D CA 1.176 55.157 54.000 -0.032 0.000 0.830 247 D CB -0.189 40.584 40.800 -0.045 0.000 0.959 247 D HN 0.505 nan 8.370 nan 0.000 0.452 248 K N -0.064 120.309 120.400 -0.044 0.000 2.097 248 K HA -0.007 4.313 4.320 0.000 0.000 0.205 248 K C 2.251 178.892 176.600 0.070 0.000 1.050 248 K CA 0.532 56.819 56.287 -0.001 0.000 0.938 248 K CB -0.067 32.401 32.500 -0.053 0.000 0.718 248 K HN 0.158 nan 8.250 nan 0.000 0.442 249 L N 0.963 122.180 121.223 -0.010 0.000 2.141 249 L HA -0.180 4.160 4.340 0.000 0.000 0.209 249 L C 1.731 178.816 176.870 0.358 0.000 1.094 249 L CA 0.910 55.769 54.840 0.031 0.000 0.763 249 L CB -0.411 41.469 42.059 -0.298 0.000 0.908 249 L HN 0.154 nan 8.230 nan 0.000 0.437 250 D N 0.155 120.738 120.400 0.305 0.000 2.097 250 D HA -0.178 4.462 4.640 0.000 0.000 0.195 250 D C 2.119 178.572 176.300 0.255 0.000 0.989 250 D CA 1.052 55.224 54.000 0.288 0.000 0.827 250 D CB -0.139 40.786 40.800 0.208 0.000 0.966 250 D HN 0.066 nan 8.370 nan 0.000 0.456 251 L N 0.417 121.774 121.223 0.224 0.000 2.042 251 L HA -0.134 4.206 4.340 0.000 0.000 0.210 251 L C 2.122 179.230 176.870 0.395 0.000 1.076 251 L CA 1.491 56.479 54.840 0.246 0.000 0.749 251 L CB -0.605 41.509 42.059 0.092 0.000 0.893 251 L HN 0.282 nan 8.230 nan 0.000 0.432 252 W N 0.623 122.043 121.300 0.199 0.000 2.355 252 W HA -0.288 4.372 4.660 -0.000 0.000 0.309 252 W C 2.523 179.149 176.519 0.177 0.000 1.206 252 W CA 2.120 59.586 57.345 0.202 0.000 1.284 252 W CB -0.150 29.445 29.460 0.225 0.000 1.145 252 W HN 0.263 nan 8.180 nan 0.000 0.502 253 K N 0.820 121.452 120.400 0.387 0.000 2.032 253 K HA -0.240 4.080 4.320 0.000 0.000 0.209 253 K C 1.174 177.769 176.600 -0.009 0.000 1.048 253 K CA 1.428 57.802 56.287 0.145 0.000 0.927 253 K CB -0.462 32.132 32.500 0.156 0.000 0.712 253 K HN -0.029 nan 8.250 nan 0.000 0.441 257 L N 1.720 122.759 121.223 -0.308 0.000 1.990 257 L HA -0.204 4.136 4.340 0.000 0.000 0.213 257 L C 2.118 178.863 176.870 -0.208 0.000 1.072 257 L CA 2.318 56.989 54.840 -0.281 0.000 0.755 257 L CB -0.570 41.358 42.059 -0.218 0.000 0.889 257 L HN 0.327 nan 8.230 nan 0.000 0.432 258 K N -0.890 119.345 120.400 -0.276 0.000 2.305 258 K HA -0.022 4.298 4.320 0.000 0.000 0.199 258 K C 1.763 178.203 176.600 -0.266 0.000 1.047 258 K CA 1.083 57.223 56.287 -0.245 0.000 0.976 258 K CB 0.052 32.395 32.500 -0.262 0.000 0.765 258 K HN 0.427 nan 8.250 nan 0.000 0.474 259 S N -0.455 115.012 115.700 -0.388 0.000 2.575 259 S HA -0.033 4.437 4.470 0.000 0.000 0.215 259 S C 1.596 176.157 174.600 -0.065 0.000 0.966 259 S CA -0.282 57.755 58.200 -0.273 0.000 0.911 259 S CB -0.256 62.703 63.200 -0.402 0.000 0.780 259 S HN 0.292 nan 8.310 nan 0.000 0.514 260 Y N 2.672 122.888 120.300 -0.140 0.000 2.224 260 Y HA 0.136 4.686 4.550 0.000 0.000 0.289 260 Y C 0.484 176.365 175.900 -0.031 0.000 1.146 260 Y CA 0.644 58.716 58.100 -0.048 0.000 1.182 260 Y CB -0.101 38.325 38.460 -0.057 0.000 0.983 260 Y HN 0.188 nan 8.280 nan 0.000 0.524 261 V N 2.269 122.131 119.914 -0.086 0.000 2.417 261 V HA 0.200 4.320 4.120 0.000 0.000 0.291 261 V C -0.582 175.449 176.094 -0.105 0.000 1.024 261 V CA -1.029 61.186 62.300 -0.141 0.000 0.861 261 V CB 1.377 33.154 31.823 -0.076 0.000 0.985 261 V HN 0.252 nan 8.190 nan 0.000 0.436 262 D N 1.885 122.209 120.400 -0.128 0.000 2.699 262 D HA -0.149 4.491 4.640 0.000 0.000 0.239 262 D C 0.146 176.364 176.300 -0.137 0.000 1.136 262 D CA 0.801 54.728 54.000 -0.121 0.000 0.668 262 D CB -0.477 40.270 40.800 -0.088 0.000 1.060 262 D HN 0.477 nan 8.370 nan 0.000 0.429 263 V N 0.966 120.774 119.914 -0.175 0.000 2.681 263 V HA -0.106 4.014 4.120 0.000 0.000 0.306 263 V C 0.590 176.496 176.094 -0.314 0.000 1.077 263 V CA 0.237 62.420 62.300 -0.194 0.000 1.224 263 V CB 0.928 32.604 31.823 -0.244 0.000 0.879 263 V HN 0.296 nan 8.190 nan 0.000 0.494 264 N N 6.467 125.073 118.700 -0.157 0.000 2.485 264 N HA 0.237 4.977 4.740 0.000 0.000 0.243 264 N C 0.107 175.553 175.510 -0.106 0.000 0.987 264 N CA -0.235 52.700 53.050 -0.192 0.000 0.940 264 N CB 0.697 39.090 38.487 -0.157 0.000 1.122 264 N HN 0.667 nan 8.380 nan 0.000 0.509 265 Y N 1.227 121.530 120.300 0.004 0.000 2.497 265 Y HA -0.075 4.475 4.550 -0.000 0.000 0.292 265 Y C 2.186 178.065 175.900 -0.034 0.000 1.137 265 Y CA 0.255 58.372 58.100 0.028 0.000 1.285 265 Y CB -0.423 38.045 38.460 0.013 0.000 0.991 265 Y HN 0.587 nan 8.280 nan 0.000 0.556 266 C N -0.594 118.729 119.300 0.038 0.000 2.456 266 C HA -0.031 4.429 4.460 0.000 0.000 0.279 266 C C 2.415 177.354 174.990 -0.085 0.000 1.427 266 C CA 0.732 59.729 59.018 -0.035 0.000 1.778 266 C CB -1.290 26.383 27.740 -0.112 0.000 1.842 266 C HN 0.494 nan 8.230 nan 0.000 0.531 267 L N -2.637 118.483 121.223 -0.171 0.000 2.609 267 L HA 0.195 4.535 4.340 0.000 0.000 0.230 267 L C -0.121 176.452 176.870 -0.494 0.000 1.064 267 L CA 0.659 55.269 54.840 -0.383 0.000 0.873 267 L CB 0.094 41.786 42.059 -0.612 0.000 1.139 267 L HN 0.223 nan 8.230 nan 0.000 0.490 268 Y N 0.121 120.429 120.300 0.013 0.000 2.584 268 Y HA 0.297 4.847 4.550 0.000 0.000 0.358 268 Y C -1.774 174.213 175.900 0.145 0.000 1.028 268 Y CA -2.757 55.347 58.100 0.007 0.000 1.148 268 Y CB 0.011 38.393 38.460 -0.130 0.000 1.126 268 Y HN -0.089 nan 8.280 nan 0.000 0.658 269 P HA -0.197 nan 4.420 nan 0.000 0.218 269 P C 1.481 178.980 177.300 0.331 0.000 1.149 269 P CA 1.646 64.921 63.100 0.293 0.000 0.817 269 P CB 0.381 32.225 31.700 0.239 0.000 0.785 270 A N 0.121 123.121 122.820 0.300 0.000 1.986 270 A HA -0.148 4.172 4.320 0.000 0.000 0.220 270 A C 2.387 180.064 177.584 0.154 0.000 1.171 270 A CA 1.909 54.091 52.037 0.242 0.000 0.640 270 A CB -1.673 17.304 19.000 -0.038 0.000 0.811 270 A HN 0.110 nan 8.150 nan 0.000 0.451 271 V N -1.727 118.276 119.914 0.149 0.000 2.548 271 V HA -0.233 3.887 4.120 0.000 0.000 0.249 271 V C 2.260 178.503 176.094 0.248 0.000 1.055 271 V CA 1.750 64.153 62.300 0.172 0.000 1.065 271 V CB -1.102 30.839 31.823 0.197 0.000 0.681 271 V HN 0.694 nan 8.190 nan 0.000 0.462 272 Y N 0.742 121.060 120.300 0.029 0.000 2.165 272 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 272 Y C 2.109 177.919 175.900 -0.150 0.000 1.155 272 Y CA 1.595 59.405 58.100 -0.484 0.000 1.164 272 Y CB -0.212 37.909 38.460 -0.565 0.000 0.978 272 Y HN 0.151 nan 8.280 nan 0.000 0.513 273 L N -0.002 121.250 121.223 0.048 0.000 2.027 273 L HA -0.221 4.119 4.340 0.000 0.000 0.206 273 L C 2.452 179.355 176.870 0.054 0.000 1.074 273 L CA 1.594 56.477 54.840 0.071 0.000 0.745 273 L CB -1.093 41.168 42.059 0.336 0.000 0.898 273 L HN 0.268 nan 8.230 nan 0.000 0.433 274 I N -0.291 120.352 120.570 0.121 0.000 2.118 274 I HA -0.340 3.830 4.170 0.000 0.000 0.241 274 I C 1.932 178.072 176.117 0.038 0.000 1.070 274 I CA 1.503 62.874 61.300 0.117 0.000 1.327 274 I CB -0.469 37.607 38.000 0.126 0.000 1.034 274 I HN 0.279 nan 8.210 nan 0.000 0.405 275 D N 0.645 121.036 120.400 -0.013 0.000 2.264 275 D HA -0.030 4.610 4.640 0.000 0.000 0.208 275 D C 1.240 177.459 176.300 -0.136 0.000 0.966 275 D CA 0.577 54.555 54.000 -0.037 0.000 0.864 275 D CB -0.052 40.761 40.800 0.022 0.000 0.933 275 D HN 0.222 nan 8.370 nan 0.000 0.499 279 T N 0.836 115.457 114.554 0.113 0.000 2.806 279 T HA 0.447 4.797 4.350 0.000 0.000 0.290 279 T C 0.064 174.808 174.700 0.074 0.000 0.966 279 T CA 0.259 62.455 62.100 0.159 0.000 1.060 279 T CB 1.369 70.390 68.868 0.256 0.000 0.927 279 T HN -0.081 nan 8.240 nan 0.000 0.485 280 T N 2.779 117.372 114.554 0.065 0.000 2.856 280 T HA 0.580 4.930 4.350 0.000 0.000 0.283 280 T C -0.514 174.114 174.700 -0.120 0.000 1.008 280 T CA -0.563 61.483 62.100 -0.091 0.000 0.997 280 T CB 1.361 70.201 68.868 -0.047 0.000 0.992 280 T HN 0.324 nan 8.240 nan 0.000 0.454 281 V N 3.358 123.077 119.914 -0.326 0.000 2.444 281 V HA 0.451 4.571 4.120 0.000 0.000 0.294 281 V C -0.191 175.778 176.094 -0.208 0.000 1.022 281 V CA -0.836 61.280 62.300 -0.306 0.000 0.850 281 V CB 1.735 33.206 31.823 -0.586 0.000 0.992 281 V HN 0.726 nan 8.190 nan 0.000 0.426 282 V N 4.109 123.945 119.914 -0.131 0.000 2.481 282 V HA 0.691 4.811 4.120 0.000 0.000 0.286 282 V C 0.462 176.642 176.094 0.144 0.000 1.042 282 V CA -0.237 62.004 62.300 -0.100 0.000 0.928 282 V CB 1.675 33.310 31.823 -0.313 0.000 0.986 282 V HN 1.039 nan 8.190 nan 0.000 0.462 283 T N 0.939 115.593 114.554 0.167 0.000 2.893 283 T HA 0.681 5.031 4.350 0.000 0.000 0.291 283 T C -0.885 173.911 174.700 0.159 0.000 1.028 283 T CA -0.729 61.431 62.100 0.100 0.000 0.995 283 T CB 1.636 70.481 68.868 -0.038 0.000 1.051 283 T HN 0.858 nan 8.240 nan 0.000 0.470 284 C N 1.330 120.607 119.300 -0.038 0.000 2.811 284 C HA 0.866 5.326 4.460 0.000 0.000 0.352 284 C C 1.093 175.938 174.990 -0.241 0.000 1.098 284 C CA 0.978 59.942 59.018 -0.090 0.000 1.295 284 C CB 0.576 28.245 27.740 -0.118 0.000 1.758 284 C HN 1.694 nan 8.230 nan 0.000 0.488 285 G N 3.029 111.694 108.800 -0.224 0.000 3.288 285 G HA2 0.004 3.964 3.960 0.000 0.000 0.195 285 G HA3 0.004 3.964 3.960 0.000 0.000 0.195 285 G C -0.860 173.802 174.900 -0.397 0.000 1.093 285 G CA 0.130 44.999 45.100 -0.384 0.000 0.852 285 G HN 0.654 nan 8.290 nan 0.000 0.453 286 Y N 2.356 122.617 120.300 -0.064 0.000 2.376 286 Y HA 0.652 5.202 4.550 0.000 0.000 0.340 286 Y C 0.463 176.390 175.900 0.045 0.000 0.965 286 Y CA -0.760 57.348 58.100 0.013 0.000 1.078 286 Y CB 1.854 40.370 38.460 0.092 0.000 1.193 286 Y HN 0.085 nan 8.280 nan 0.000 0.452 287 T N 2.967 117.652 114.554 0.219 0.000 2.907 287 T HA 0.061 4.411 4.350 0.000 0.000 0.298 287 T C 0.491 175.273 174.700 0.136 0.000 1.017 287 T CA -0.330 61.854 62.100 0.139 0.000 1.118 287 T CB 0.079 69.001 68.868 0.091 0.000 0.948 287 T HN 0.686 nan 8.240 nan 0.000 0.531 288 N N 0.727 119.491 118.700 0.106 0.000 2.714 288 N HA -0.235 4.505 4.740 0.000 0.000 0.252 288 N C 0.305 175.860 175.510 0.074 0.000 1.014 288 N CA 0.366 53.459 53.050 0.072 0.000 0.735 288 N CB -1.404 37.102 38.487 0.032 0.000 0.924 288 N HN 0.791 nan 8.380 nan 0.000 0.540 289 Y N 0.893 121.187 120.300 -0.010 0.000 2.165 289 Y HA -0.044 4.506 4.550 0.000 0.000 0.286 289 Y C -0.796 175.008 175.900 -0.161 0.000 1.155 289 Y CA 2.113 60.182 58.100 -0.052 0.000 1.164 289 Y CB -0.947 37.521 38.460 0.014 0.000 0.978 289 Y HN 0.306 nan 8.280 nan 0.000 0.513 290 P HA -0.069 nan 4.420 nan 0.000 0.222 290 P C 0.687 177.822 177.300 -0.275 0.000 1.147 290 P CA 1.826 64.663 63.100 -0.438 0.000 0.790 290 P CB -0.493 31.069 31.700 -0.231 0.000 0.780 294 E N 1.356 121.509 120.200 -0.078 0.000 2.153 294 E HA -0.237 4.113 4.350 0.000 0.000 0.194 294 E C 0.961 177.553 176.600 -0.014 0.000 0.988 294 E CA 1.824 58.236 56.400 0.021 0.000 0.811 294 E CB 0.237 29.931 29.700 -0.010 0.000 0.746 294 E HN 0.390 nan 8.360 nan 0.000 0.466 295 D N 0.493 120.840 120.400 -0.089 0.000 2.221 295 D HA -0.174 4.466 4.640 0.000 0.000 0.204 295 D C 1.946 178.152 176.300 -0.156 0.000 0.982 295 D CA 1.042 54.979 54.000 -0.106 0.000 0.857 295 D CB -0.265 40.464 40.800 -0.118 0.000 0.934 295 D HN 0.509 nan 8.370 nan 0.000 0.475 296 I N -2.546 117.876 120.570 -0.248 0.000 2.876 296 I HA -0.030 4.140 4.170 0.000 0.000 0.264 296 I C 0.177 175.974 176.117 -0.532 0.000 1.204 296 I CA 0.289 61.346 61.300 -0.406 0.000 1.485 296 I CB 0.049 37.728 38.000 -0.535 0.000 1.103 296 I HN -0.251 nan 8.210 nan 0.000 0.446 297 Y N 0.000 120.149 120.300 -0.252 0.000 2.660 297 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 297 Y CA 0.000 57.957 58.100 -0.239 0.000 1.940 297 Y CB 0.000 38.322 38.460 -0.230 0.000 1.050 297 Y HN 0.000 nan 8.280 nan 0.000 0.758