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 2d8l_1_A DATA FIRST_RESID 11 DATA SEQUENCE KSPLTYAEAL ANTIMNTYTV EELPPANRWH YHQGVFLCGV LRLWEATGEK DATA SEQUENCE RYFEYAKAYA DLLIDDNGNL LFRRDELDAI QAGLILFPLY EQTKDERYVK DATA SEQUENCE AAKRLRSLYG TLNRTSEGGF WHKDGYPYQM WLDGLYMGGP FALKYANLKQ DATA SEQUENCE ETELFDQVVL QESLMRKHTK DAKTGLFYHA WDEAKKMPWA NEETGCSPEF DATA SEQUENCE WARSIGWYVM SLADMIEELP KKHPNRHVWK NTLQDMIKSI CRYQDKETGL DATA SEQUENCE WYQIVDKGDR SDNWLESSGS CLYMYAIAKG INKGYLDRAY ETTLLKAYQG DATA SEQUENCE LIQHKTETSE DGAFLVKDIC VGTSAGFYDY YVSRERSTND LHGAGAFILA DATA SEQUENCE MTELEPLFRS AGK 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.518 176.600 -0.137 0.000 0.988 11 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 11 K CB 0.000 32.209 32.500 -0.486 0.000 1.064 12 S N 0.835 116.359 115.700 -0.294 0.000 2.580 12 S HA 0.374 4.854 4.470 0.016 0.000 0.274 12 S C -1.862 172.498 174.600 -0.400 0.000 1.329 12 S CA -0.507 57.353 58.200 -0.567 0.000 1.036 12 S CB 1.237 64.306 63.200 -0.219 0.000 0.919 12 S HN 0.370 nan 8.310 nan 0.000 0.515 13 P HA -0.117 nan 4.420 nan 0.000 0.216 13 P C 1.462 178.691 177.300 -0.118 0.000 1.153 13 P CA 1.189 64.145 63.100 -0.241 0.000 0.858 13 P CB -0.026 31.402 31.700 -0.454 0.000 0.789 14 L N -1.650 119.483 121.223 -0.151 0.000 2.131 14 L HA -0.153 4.196 4.340 0.016 0.000 0.210 14 L C 2.229 179.036 176.870 -0.106 0.000 1.092 14 L CA 1.564 56.345 54.840 -0.099 0.000 0.759 14 L CB -1.342 40.669 42.059 -0.079 0.000 0.903 14 L HN 0.077 nan 8.230 nan 0.000 0.435 15 T N -1.118 113.320 114.554 -0.193 0.000 2.708 15 T HA -0.211 4.149 4.350 0.016 0.000 0.266 15 T C 1.688 176.206 174.700 -0.304 0.000 1.037 15 T CA 1.525 63.460 62.100 -0.274 0.000 1.146 15 T CB -0.301 68.299 68.868 -0.447 0.000 0.865 15 T HN 0.215 nan 8.240 nan 0.000 0.435 16 Y N 1.362 121.581 120.300 -0.136 0.000 2.242 16 Y HA 0.149 4.709 4.550 0.016 0.000 0.291 16 Y C 2.666 178.522 175.900 -0.072 0.000 1.137 16 Y CA 0.110 58.065 58.100 -0.242 0.000 1.181 16 Y CB -1.051 37.463 38.460 0.091 0.000 0.989 16 Y HN 0.191 nan 8.280 nan 0.000 0.527 17 A N 0.255 123.193 122.820 0.197 0.000 1.877 17 A HA -0.207 4.123 4.320 0.016 0.000 0.216 17 A C 2.132 179.740 177.584 0.040 0.000 1.186 17 A CA 1.868 54.007 52.037 0.170 0.000 0.620 17 A CB -0.607 18.419 19.000 0.044 0.000 0.822 17 A HN 0.489 nan 8.150 nan 0.000 0.443 18 E N -0.358 119.831 120.200 -0.018 0.000 2.110 18 E HA -0.112 4.247 4.350 0.016 0.000 0.193 18 E C 2.339 178.964 176.600 0.042 0.000 0.988 18 E CA 0.853 57.271 56.400 0.030 0.000 0.804 18 E CB -0.280 29.466 29.700 0.077 0.000 0.745 18 E HN 0.618 nan 8.360 nan 0.000 0.458 19 A N 1.332 124.106 122.820 -0.077 0.000 1.902 19 A HA -0.180 4.149 4.320 0.016 0.000 0.217 19 A C 2.159 179.743 177.584 0.001 0.000 1.181 19 A CA 1.082 53.050 52.037 -0.114 0.000 0.623 19 A CB -0.496 18.269 19.000 -0.391 0.000 0.818 19 A HN 0.202 nan 8.150 nan 0.000 0.443 20 L N -0.356 120.870 121.223 0.004 0.000 2.027 20 L HA 0.011 4.360 4.340 0.016 0.000 0.206 20 L C 2.726 179.717 176.870 0.202 0.000 1.074 20 L CA 2.102 57.059 54.840 0.195 0.000 0.745 20 L CB -0.957 41.212 42.059 0.184 0.000 0.898 20 L HN 0.349 nan 8.230 nan 0.000 0.433 21 A N -0.289 122.649 122.820 0.196 0.000 1.883 21 A HA -0.286 4.043 4.320 0.016 0.000 0.217 21 A C 2.096 179.818 177.584 0.231 0.000 1.186 21 A CA 2.316 54.506 52.037 0.255 0.000 0.624 21 A CB -1.091 17.936 19.000 0.046 0.000 0.822 21 A HN 0.676 nan 8.150 nan 0.000 0.444 22 N N -0.977 117.839 118.700 0.193 0.000 2.188 22 N HA -0.095 4.655 4.740 0.016 0.000 0.184 22 N C 1.660 177.211 175.510 0.067 0.000 1.018 22 N CA 1.614 54.738 53.050 0.123 0.000 0.858 22 N CB -0.292 38.259 38.487 0.106 0.000 0.989 22 N HN 0.447 nan 8.380 nan 0.000 0.426 23 T N 1.026 115.629 114.554 0.082 0.000 2.684 23 T HA -0.074 4.285 4.350 0.016 0.000 0.267 23 T C 1.891 176.584 174.700 -0.013 0.000 1.036 23 T CA 0.906 63.032 62.100 0.043 0.000 1.148 23 T CB -0.215 68.701 68.868 0.081 0.000 0.863 23 T HN 0.184 nan 8.240 nan 0.000 0.436 24 I N 0.408 120.985 120.570 0.012 0.000 2.286 24 I HA -0.120 4.059 4.170 0.016 0.000 0.245 24 I C 2.433 178.529 176.117 -0.034 0.000 1.104 24 I CA 1.142 62.403 61.300 -0.064 0.000 1.397 24 I CB -0.310 37.566 38.000 -0.206 0.000 1.072 24 I HN 0.247 nan 8.210 nan 0.000 0.417 25 M N 0.217 119.788 119.600 -0.048 0.000 2.202 25 M HA -0.234 4.255 4.480 0.016 0.000 0.262 25 M C 1.921 178.197 176.300 -0.039 0.000 1.063 25 M CA 1.739 56.904 55.300 -0.226 0.000 1.097 25 M CB -0.541 31.801 32.600 -0.430 0.000 1.382 25 M HN 0.218 nan 8.290 nan 0.000 0.413 26 N N -0.455 118.225 118.700 -0.035 0.000 2.354 26 N HA -0.079 4.670 4.740 0.016 0.000 0.179 26 N C 1.317 176.785 175.510 -0.070 0.000 1.021 26 N CA 1.305 54.341 53.050 -0.023 0.000 0.887 26 N CB 0.078 38.552 38.487 -0.022 0.000 0.974 26 N HN 0.158 nan 8.380 nan 0.000 0.437 27 T N -0.814 113.639 114.554 -0.169 0.000 2.812 27 T HA -0.002 4.357 4.350 0.016 0.000 0.264 27 T C -0.367 174.050 174.700 -0.472 0.000 1.042 27 T CA 1.228 63.083 62.100 -0.408 0.000 1.140 27 T CB -0.132 68.324 68.868 -0.686 0.000 0.870 27 T HN 0.127 nan 8.240 nan 0.000 0.445 28 Y N 1.300 121.634 120.300 0.056 0.000 2.391 28 Y HA 0.425 4.984 4.550 0.015 0.000 0.341 28 Y C 0.651 176.679 175.900 0.214 0.000 0.965 28 Y CA -1.917 56.247 58.100 0.106 0.000 1.067 28 Y CB 0.853 39.369 38.460 0.094 0.000 1.199 28 Y HN -0.038 nan 8.280 nan 0.000 0.450 29 T N -1.986 112.763 114.554 0.324 0.000 2.802 29 T HA 0.183 4.542 4.350 0.016 0.000 0.305 29 T C 1.408 176.245 174.700 0.228 0.000 1.053 29 T CA -0.136 62.126 62.100 0.269 0.000 1.058 29 T CB 0.864 69.827 68.868 0.159 0.000 0.988 29 T HN 0.663 nan 8.240 nan 0.000 0.539 30 V N -0.953 118.995 119.914 0.057 0.000 2.490 30 V HA -0.093 4.037 4.120 0.016 0.000 0.250 30 V C 2.174 178.322 176.094 0.091 0.000 1.061 30 V CA 1.653 63.940 62.300 -0.021 0.000 1.064 30 V CB -1.362 30.369 31.823 -0.154 0.000 0.670 30 V HN 0.832 nan 8.190 nan 0.000 0.461 31 E N 0.801 121.045 120.200 0.074 0.000 2.338 31 E HA -0.105 4.255 4.350 0.016 0.000 0.197 31 E C 2.083 178.733 176.600 0.083 0.000 1.007 31 E CA 1.444 57.884 56.400 0.068 0.000 0.849 31 E CB -0.248 29.483 29.700 0.052 0.000 0.774 31 E HN 0.822 nan 8.360 nan 0.000 0.506 32 E N -0.311 119.959 120.200 0.117 0.000 2.364 32 E HA 0.057 4.416 4.350 0.016 0.000 0.196 32 E C -0.074 176.491 176.600 -0.058 0.000 0.990 32 E CA -0.337 56.133 56.400 0.116 0.000 0.886 32 E CB 0.268 30.138 29.700 0.284 0.000 0.866 32 E HN 0.061 nan 8.360 nan 0.000 0.493 33 L N 4.198 125.383 121.223 -0.063 0.000 2.737 33 L HA -0.002 4.347 4.340 0.016 0.000 0.275 33 L C -2.311 174.374 176.870 -0.309 0.000 1.179 33 L CA -0.866 53.782 54.840 -0.320 0.000 0.970 33 L CB 0.079 42.105 42.059 -0.054 0.000 1.268 33 L HN -0.127 nan 8.230 nan 0.000 0.485 34 P HA 0.264 nan 4.420 nan 0.000 0.278 34 P C -2.792 174.457 177.300 -0.085 0.000 1.238 34 P CA -1.950 61.006 63.100 -0.240 0.000 0.794 34 P CB 0.359 31.893 31.700 -0.276 0.000 0.955 35 P HA 0.080 nan 4.420 nan 0.000 0.271 35 P C -0.093 177.207 177.300 0.001 0.000 1.233 35 P CA 0.100 63.184 63.100 -0.026 0.000 0.764 35 P CB 0.182 31.847 31.700 -0.060 0.000 0.825 36 A N 4.138 126.953 122.820 -0.009 0.000 2.540 36 A HA 0.023 4.352 4.320 0.016 0.000 0.239 36 A C 1.171 178.780 177.584 0.042 0.000 1.061 36 A CA 0.397 52.445 52.037 0.019 0.000 0.758 36 A CB -1.062 17.948 19.000 0.016 0.000 0.991 36 A HN 0.702 nan 8.150 nan 0.000 0.502 37 N N -0.427 118.313 118.700 0.065 0.000 2.714 37 N HA -0.168 4.582 4.740 0.016 0.000 0.250 37 N C -0.303 175.242 175.510 0.059 0.000 1.117 37 N CA 1.666 54.742 53.050 0.044 0.000 0.719 37 N CB -0.977 37.520 38.487 0.018 0.000 1.081 37 N HN 0.786 nan 8.380 nan 0.000 0.557 38 R N -0.158 120.407 120.500 0.109 0.000 2.562 38 R HA 0.243 4.592 4.340 0.016 0.000 0.298 38 R C -0.632 175.837 176.300 0.282 0.000 0.961 38 R CA -0.699 55.486 56.100 0.141 0.000 0.881 38 R CB 0.936 31.274 30.300 0.065 0.000 1.159 38 R HN 0.267 nan 8.270 nan 0.000 0.450 39 W N 5.176 126.538 121.300 0.102 0.000 2.485 39 W HA 0.106 4.776 4.660 0.016 0.000 0.315 39 W C -1.053 175.610 176.519 0.240 0.000 1.304 39 W CA 0.720 58.168 57.345 0.172 0.000 1.345 39 W CB 0.354 29.863 29.460 0.082 0.000 1.368 39 W HN 0.619 nan 8.180 nan 0.000 0.497 40 H N 4.372 123.337 119.070 -0.176 0.000 2.981 40 H HA 0.103 4.668 4.556 0.015 0.000 0.327 40 H C 0.218 175.424 175.328 -0.203 0.000 1.342 40 H CA -0.408 55.544 56.048 -0.160 0.000 1.123 40 H CB 0.543 30.204 29.762 -0.168 0.000 1.851 40 H HN 0.355 nan 8.280 nan 0.000 0.531 41 Y N 0.018 119.878 120.300 -0.733 0.000 2.439 41 Y HA 0.024 4.584 4.550 0.015 0.000 0.292 41 Y C 1.489 177.300 175.900 -0.148 0.000 1.130 41 Y CA 1.168 59.019 58.100 -0.415 0.000 1.254 41 Y CB -0.489 37.768 38.460 -0.337 0.000 1.000 41 Y HN 0.503 nan 8.280 nan 0.000 0.554 42 H N 1.051 119.618 119.070 -0.839 0.000 2.267 42 H HA -0.152 4.413 4.556 0.016 0.000 0.297 42 H C 1.901 177.109 175.328 -0.199 0.000 1.080 42 H CA 2.209 57.997 56.048 -0.433 0.000 1.278 42 H CB -0.638 28.939 29.762 -0.307 0.000 1.365 42 H HN 0.449 nan 8.280 nan 0.000 0.489 43 Q N -0.443 119.289 119.800 -0.114 0.000 2.119 43 Q HA -0.001 4.349 4.340 0.016 0.000 0.201 43 Q C 2.625 178.484 176.000 -0.236 0.000 0.972 43 Q CA 1.209 56.863 55.803 -0.248 0.000 0.847 43 Q CB -0.484 27.827 28.738 -0.712 0.000 0.903 43 Q HN 0.559 nan 8.270 nan 0.000 0.433 44 G N 0.160 108.805 108.800 -0.258 0.000 2.446 44 G HA2 -0.240 3.730 3.960 0.016 0.000 0.217 44 G HA3 -0.240 3.730 3.960 0.016 0.000 0.217 44 G C 1.455 176.347 174.900 -0.013 0.000 1.168 44 G CA 1.177 46.152 45.100 -0.207 0.000 0.771 44 G HN 0.281 nan 8.290 nan 0.000 0.551 45 V N 0.337 120.323 119.914 0.121 0.000 2.453 45 V HA -0.045 4.084 4.120 0.016 0.000 0.247 45 V C 2.281 178.486 176.094 0.184 0.000 1.048 45 V CA 1.546 63.983 62.300 0.228 0.000 1.049 45 V CB -0.685 31.377 31.823 0.398 0.000 0.672 45 V HN 0.409 nan 8.190 nan 0.000 0.457 46 F N 0.664 120.636 119.950 0.035 0.000 2.095 46 F HA -0.207 4.329 4.527 0.015 0.000 0.298 46 F C 2.018 177.829 175.800 0.018 0.000 1.104 46 F CA 1.805 59.818 58.000 0.020 0.000 1.232 46 F CB -0.050 38.940 39.000 -0.016 0.000 0.987 46 F HN 0.038 nan 8.300 nan 0.000 0.475 47 L N -0.956 120.161 121.223 -0.176 0.000 2.240 47 L HA -0.188 4.162 4.340 0.016 0.000 0.211 47 L C 2.574 179.361 176.870 -0.138 0.000 1.106 47 L CA 0.480 55.172 54.840 -0.248 0.000 0.793 47 L CB -0.903 41.067 42.059 -0.147 0.000 0.927 47 L HN 0.314 nan 8.230 nan 0.000 0.446 48 C N 0.369 119.640 119.300 -0.048 0.000 2.413 48 C HA -0.150 4.320 4.460 0.016 0.000 0.276 48 C C 2.926 177.910 174.990 -0.009 0.000 1.248 48 C CA 1.152 60.184 59.018 0.025 0.000 1.742 48 C CB -1.423 26.373 27.740 0.094 0.000 2.017 48 C HN 0.707 nan 8.230 nan 0.000 0.481 49 G N 0.041 108.797 108.800 -0.073 0.000 2.480 49 G HA2 -0.191 3.778 3.960 0.016 0.000 0.216 49 G HA3 -0.191 3.778 3.960 0.016 0.000 0.216 49 G C 1.692 176.487 174.900 -0.174 0.000 1.200 49 G CA 1.328 46.365 45.100 -0.104 0.000 0.782 49 G HN 0.383 nan 8.290 nan 0.000 0.554 50 V N 0.871 120.584 119.914 -0.335 0.000 2.392 50 V HA -0.139 3.990 4.120 0.016 0.000 0.249 50 V C 2.920 178.989 176.094 -0.042 0.000 1.059 50 V CA 1.558 63.677 62.300 -0.301 0.000 1.051 50 V CB -0.376 31.213 31.823 -0.391 0.000 0.658 50 V HN 0.332 nan 8.190 nan 0.000 0.455 51 L N -0.849 120.399 121.223 0.041 0.000 2.156 51 L HA -0.114 4.235 4.340 0.016 0.000 0.208 51 L C 2.682 179.741 176.870 0.315 0.000 1.095 51 L CA 1.101 56.097 54.840 0.261 0.000 0.770 51 L CB -0.445 41.741 42.059 0.212 0.000 0.914 51 L HN 0.207 nan 8.230 nan 0.000 0.439 52 R N 0.222 120.810 120.500 0.147 0.000 2.081 52 R HA -0.179 4.170 4.340 0.016 0.000 0.235 52 R C 2.068 178.398 176.300 0.050 0.000 1.131 52 R CA 1.418 57.580 56.100 0.103 0.000 0.960 52 R CB -0.636 29.704 30.300 0.067 0.000 0.856 52 R HN 0.130 nan 8.270 nan 0.000 0.436 53 L N -0.472 120.741 121.223 -0.016 0.000 2.046 53 L HA -0.091 4.258 4.340 0.016 0.000 0.208 53 L C 1.817 178.698 176.870 0.018 0.000 1.077 53 L CA 1.752 56.515 54.840 -0.128 0.000 0.747 53 L CB -0.881 40.919 42.059 -0.432 0.000 0.896 53 L HN 0.402 nan 8.230 nan 0.000 0.432 54 W N 0.823 122.129 121.300 0.010 0.000 2.338 54 W HA -0.223 4.446 4.660 0.015 0.000 0.304 54 W C 2.297 178.889 176.519 0.122 0.000 1.212 54 W CA 2.067 59.526 57.345 0.190 0.000 1.264 54 W CB -0.280 29.348 29.460 0.279 0.000 1.142 54 W HN 0.237 nan 8.180 nan 0.000 0.512 55 E N 0.023 120.114 120.200 -0.181 0.000 2.077 55 E HA -0.190 4.169 4.350 0.016 0.000 0.193 55 E C 2.406 178.853 176.600 -0.255 0.000 0.989 55 E CA 1.790 57.944 56.400 -0.409 0.000 0.800 55 E CB -0.572 29.030 29.700 -0.164 0.000 0.746 55 E HN 0.310 nan 8.360 nan 0.000 0.452 56 A N 0.413 123.162 122.820 -0.118 0.000 1.898 56 A HA -0.176 4.154 4.320 0.016 0.000 0.216 56 A C 2.376 179.917 177.584 -0.072 0.000 1.181 56 A CA 2.179 54.166 52.037 -0.083 0.000 0.620 56 A CB -0.717 18.251 19.000 -0.053 0.000 0.819 56 A HN 0.415 nan 8.150 nan 0.000 0.442 57 T N -5.547 108.987 114.554 -0.034 0.000 3.015 57 T HA 0.407 4.766 4.350 0.016 0.000 0.250 57 T C 1.518 176.221 174.700 0.005 0.000 1.057 57 T CA 1.128 63.244 62.100 0.027 0.000 1.066 57 T CB 0.168 69.126 68.868 0.149 0.000 0.959 57 T HN 1.711 nan 8.240 nan 0.000 0.488 58 G N 1.363 110.110 108.800 -0.088 0.000 2.168 58 G HA2 -0.250 3.719 3.960 0.016 0.000 0.263 58 G HA3 -0.250 3.719 3.960 0.016 0.000 0.263 58 G C -0.061 174.922 174.900 0.138 0.000 0.977 58 G CA 0.254 45.298 45.100 -0.094 0.000 0.659 58 G HN 0.671 nan 8.290 nan 0.000 0.533 59 E N 1.031 121.394 120.200 0.272 0.000 2.166 59 E HA 0.272 4.631 4.350 0.016 0.000 0.279 59 E C 1.750 178.580 176.600 0.383 0.000 1.095 59 E CA -0.187 56.361 56.400 0.246 0.000 0.888 59 E CB 0.508 30.267 29.700 0.100 0.000 1.041 59 E HN 0.640 nan 8.360 nan 0.000 0.414 60 K N 5.289 125.857 120.400 0.280 0.000 2.209 60 K HA -0.202 4.127 4.320 0.016 0.000 0.204 60 K C 1.528 178.217 176.600 0.148 0.000 1.048 60 K CA 1.320 57.764 56.287 0.260 0.000 0.940 60 K CB -0.128 32.470 32.500 0.164 0.000 0.729 60 K HN 0.356 nan 8.250 nan 0.000 0.451 61 R N -0.139 120.364 120.500 0.005 0.000 2.152 61 R HA -0.161 4.188 4.340 0.016 0.000 0.232 61 R C 1.282 177.591 176.300 0.015 0.000 1.117 61 R CA 1.316 57.386 56.100 -0.049 0.000 0.981 61 R CB -0.694 29.495 30.300 -0.185 0.000 0.870 61 R HN 0.196 nan 8.270 nan 0.000 0.451 62 Y N 0.303 120.706 120.300 0.173 0.000 2.163 62 Y HA -0.090 4.470 4.550 0.016 0.000 0.288 62 Y C 2.154 178.099 175.900 0.074 0.000 1.136 62 Y CA 0.698 58.886 58.100 0.147 0.000 1.147 62 Y CB -0.853 37.735 38.460 0.212 0.000 0.987 62 Y HN 0.013 nan 8.280 nan 0.000 0.509 63 F N 1.243 121.147 119.950 -0.078 0.000 2.095 63 F HA -0.214 4.323 4.527 0.016 0.000 0.298 63 F C 2.107 177.776 175.800 -0.217 0.000 1.104 63 F CA 1.911 59.611 58.000 -0.501 0.000 1.232 63 F CB -0.339 37.916 39.000 -1.241 0.000 0.987 63 F HN 0.065 nan 8.300 nan 0.000 0.475 64 E N -1.180 119.038 120.200 0.030 0.000 2.118 64 E HA -0.292 4.068 4.350 0.016 0.000 0.195 64 E C 2.016 178.620 176.600 0.006 0.000 0.992 64 E CA 1.646 58.054 56.400 0.015 0.000 0.804 64 E CB -0.545 29.219 29.700 0.107 0.000 0.741 64 E HN 0.623 nan 8.360 nan 0.000 0.458 65 Y N 1.155 121.440 120.300 -0.025 0.000 2.163 65 Y HA -0.213 4.346 4.550 0.015 0.000 0.288 65 Y C 2.300 178.203 175.900 0.005 0.000 1.136 65 Y CA 1.463 59.584 58.100 0.035 0.000 1.147 65 Y CB -0.363 38.161 38.460 0.107 0.000 0.987 65 Y HN -0.000 nan 8.280 nan 0.000 0.509 66 A N 0.559 123.412 122.820 0.055 0.000 1.873 66 A HA -0.295 4.035 4.320 0.016 0.000 0.218 66 A C 2.299 179.777 177.584 -0.178 0.000 1.193 66 A CA 2.231 54.220 52.037 -0.079 0.000 0.629 66 A CB -0.930 17.968 19.000 -0.168 0.000 0.826 66 A HN 0.522 nan 8.150 nan 0.000 0.447 67 K N -0.501 119.667 120.400 -0.386 0.000 2.103 67 K HA -0.135 4.194 4.320 0.016 0.000 0.207 67 K C 2.094 178.622 176.600 -0.119 0.000 1.048 67 K CA 1.268 57.344 56.287 -0.350 0.000 0.930 67 K CB -0.305 31.890 32.500 -0.508 0.000 0.716 67 K HN 0.417 nan 8.250 nan 0.000 0.444 68 A N 0.158 122.914 122.820 -0.106 0.000 1.930 68 A HA -0.175 4.154 4.320 0.016 0.000 0.217 68 A C 1.992 179.548 177.584 -0.046 0.000 1.175 68 A CA 1.218 53.212 52.037 -0.070 0.000 0.627 68 A CB -0.743 18.196 19.000 -0.101 0.000 0.815 68 A HN 0.580 nan 8.150 nan 0.000 0.443 69 Y N 0.702 120.893 120.300 -0.181 0.000 2.181 69 Y HA -0.066 4.494 4.550 0.016 0.000 0.288 69 Y C 2.574 178.496 175.900 0.035 0.000 1.146 69 Y CA 1.256 59.296 58.100 -0.100 0.000 1.164 69 Y CB -0.488 37.900 38.460 -0.120 0.000 0.982 69 Y HN 0.299 nan 8.280 nan 0.000 0.515 70 A N 0.243 123.113 122.820 0.085 0.000 1.908 70 A HA -0.207 4.122 4.320 0.016 0.000 0.218 70 A C 1.840 179.466 177.584 0.069 0.000 1.181 70 A CA 2.106 54.227 52.037 0.139 0.000 0.627 70 A CB -0.853 18.239 19.000 0.153 0.000 0.818 70 A HN 0.549 nan 8.150 nan 0.000 0.445 71 D N -0.779 119.656 120.400 0.059 0.000 2.312 71 D HA -0.049 4.600 4.640 0.016 0.000 0.211 71 D C 1.714 177.992 176.300 -0.037 0.000 0.964 71 D CA 0.671 54.694 54.000 0.038 0.000 0.877 71 D CB -0.164 40.666 40.800 0.050 0.000 0.924 71 D HN 0.383 nan 8.370 nan 0.000 0.515 72 L N 0.091 121.263 121.223 -0.086 0.000 2.093 72 L HA -0.084 4.266 4.340 0.016 0.000 0.208 72 L C 1.699 178.497 176.870 -0.119 0.000 1.085 72 L CA 1.355 56.133 54.840 -0.104 0.000 0.755 72 L CB -0.074 41.905 42.059 -0.132 0.000 0.904 72 L HN -0.019 nan 8.230 nan 0.000 0.435 73 L N -0.666 120.460 121.223 -0.160 0.000 2.354 73 L HA 0.222 4.572 4.340 0.016 0.000 0.212 73 L C 0.674 177.458 176.870 -0.143 0.000 1.091 73 L CA 0.606 55.366 54.840 -0.133 0.000 0.828 73 L CB -0.243 41.765 42.059 -0.085 0.000 0.973 73 L HN 0.137 nan 8.230 nan 0.000 0.461 74 I N 0.907 121.401 120.570 -0.127 0.000 2.362 74 I HA 0.117 4.296 4.170 0.016 0.000 0.289 74 I C 0.105 176.156 176.117 -0.110 0.000 0.994 74 I CA -0.824 60.389 61.300 -0.144 0.000 1.158 74 I CB 1.531 39.453 38.000 -0.130 0.000 1.315 74 I HN 0.050 nan 8.210 nan 0.000 0.451 75 D N 3.805 124.138 120.400 -0.112 0.000 2.469 75 D HA 0.063 4.713 4.640 0.016 0.000 0.278 75 D C 0.577 176.815 176.300 -0.103 0.000 1.231 75 D CA -0.262 53.682 54.000 -0.092 0.000 1.075 75 D CB 0.509 41.261 40.800 -0.080 0.000 1.121 75 D HN 0.340 nan 8.370 nan 0.000 0.571 76 D N -1.333 119.016 120.400 -0.084 0.000 2.218 76 D HA -0.114 4.536 4.640 0.016 0.000 0.204 76 D C 0.709 176.952 176.300 -0.094 0.000 0.976 76 D CA 1.071 55.020 54.000 -0.086 0.000 0.853 76 D CB -0.432 40.331 40.800 -0.063 0.000 0.939 76 D HN 0.453 nan 8.370 nan 0.000 0.481 77 N N -1.020 117.627 118.700 -0.089 0.000 2.230 77 N HA 0.270 5.019 4.740 0.016 0.000 0.202 77 N C 0.951 176.401 175.510 -0.100 0.000 1.119 77 N CA 0.403 53.403 53.050 -0.084 0.000 0.851 77 N CB 1.229 39.676 38.487 -0.067 0.000 0.990 77 N HN 0.106 nan 8.380 nan 0.000 0.497 78 G N 0.419 109.143 108.800 -0.126 0.000 2.157 78 G HA2 -0.295 3.675 3.960 0.016 0.000 0.248 78 G HA3 -0.295 3.675 3.960 0.016 0.000 0.248 78 G C -0.330 174.487 174.900 -0.138 0.000 0.979 78 G CA -0.371 44.644 45.100 -0.142 0.000 0.650 78 G HN 0.395 nan 8.290 nan 0.000 0.529 79 N N -0.252 118.376 118.700 -0.120 0.000 2.530 79 N HA 0.615 5.364 4.740 0.016 0.000 0.273 79 N C -0.505 174.921 175.510 -0.139 0.000 1.173 79 N CA -0.117 52.867 53.050 -0.111 0.000 0.967 79 N CB 1.387 39.821 38.487 -0.089 0.000 1.109 79 N HN 0.342 nan 8.380 nan 0.000 0.453 80 L N 2.328 123.476 121.223 -0.125 0.000 2.493 80 L HA 0.483 4.833 4.340 0.016 0.000 0.265 80 L C -1.765 175.095 176.870 -0.016 0.000 0.954 80 L CA -0.469 54.280 54.840 -0.152 0.000 0.844 80 L CB 1.515 43.361 42.059 -0.354 0.000 1.302 80 L HN 0.449 nan 8.230 nan 0.000 0.405 81 L N 5.711 126.913 121.223 -0.034 0.000 2.307 81 L HA 0.716 5.066 4.340 0.016 0.000 0.282 81 L C -0.672 176.245 176.870 0.078 0.000 1.051 81 L CA -0.440 54.362 54.840 -0.064 0.000 0.804 81 L CB 1.120 43.130 42.059 -0.083 0.000 1.197 81 L HN 0.752 nan 8.230 nan 0.000 0.431 82 F N -0.341 119.550 119.950 -0.100 0.000 2.817 82 F HA 0.543 5.079 4.527 0.015 0.000 0.317 82 F C -0.951 174.827 175.800 -0.037 0.000 1.168 82 F CA -1.485 56.502 58.000 -0.022 0.000 0.911 82 F CB 0.998 39.982 39.000 -0.026 0.000 1.337 82 F HN 0.111 nan 8.300 nan 0.000 0.464 83 R N 1.646 122.233 120.500 0.146 0.000 2.248 83 R HA 0.282 4.631 4.340 0.016 0.000 0.337 83 R C 0.258 176.572 176.300 0.023 0.000 1.085 83 R CA -0.287 55.812 56.100 -0.001 0.000 0.934 83 R CB 0.756 31.069 30.300 0.021 0.000 1.034 83 R HN 0.790 nan 8.270 nan 0.000 0.465 84 R N 1.084 121.476 120.500 -0.181 0.000 2.323 84 R HA -0.060 4.289 4.340 0.016 0.000 0.198 84 R C 0.753 177.021 176.300 -0.054 0.000 0.988 84 R CA 0.958 56.966 56.100 -0.155 0.000 1.041 84 R CB 0.233 30.330 30.300 -0.338 0.000 0.926 84 R HN 0.615 nan 8.270 nan 0.000 0.476 85 D N -0.249 120.116 120.400 -0.058 0.000 2.398 85 D HA -0.016 4.634 4.640 0.016 0.000 0.210 85 D C -0.324 175.938 176.300 -0.064 0.000 1.094 85 D CA 0.051 54.015 54.000 -0.061 0.000 0.839 85 D CB 0.321 41.091 40.800 -0.050 0.000 0.963 85 D HN 0.116 nan 8.370 nan 0.000 0.506 86 E N 0.823 120.990 120.200 -0.055 0.000 2.175 86 E HA 0.291 4.651 4.350 0.016 0.000 0.278 86 E C 0.996 177.506 176.600 -0.149 0.000 0.969 86 E CA -0.563 55.774 56.400 -0.105 0.000 0.796 86 E CB 2.743 32.416 29.700 -0.045 0.000 1.104 86 E HN -0.027 nan 8.360 nan 0.000 0.395 87 L N 2.023 123.106 121.223 -0.234 0.000 2.127 87 L HA -0.227 4.122 4.340 0.016 0.000 0.211 87 L C 1.296 178.047 176.870 -0.198 0.000 1.089 87 L CA 1.002 55.707 54.840 -0.225 0.000 0.757 87 L CB -0.264 41.689 42.059 -0.177 0.000 0.899 87 L HN 0.548 nan 8.230 nan 0.000 0.434 88 D N 0.320 120.617 120.400 -0.173 0.000 2.221 88 D HA -0.175 4.475 4.640 0.016 0.000 0.204 88 D C 2.154 178.491 176.300 0.060 0.000 0.982 88 D CA 1.372 55.357 54.000 -0.025 0.000 0.857 88 D CB 0.014 40.956 40.800 0.237 0.000 0.934 88 D HN 0.346 nan 8.370 nan 0.000 0.475 89 A N -0.052 122.804 122.820 0.059 0.000 2.066 89 A HA -0.025 4.304 4.320 0.016 0.000 0.218 89 A C 2.198 179.776 177.584 -0.009 0.000 1.157 89 A CA 0.459 52.581 52.037 0.143 0.000 0.670 89 A CB -0.379 18.766 19.000 0.242 0.000 0.804 89 A HN 0.214 nan 8.150 nan 0.000 0.453 90 I N -1.089 119.351 120.570 -0.216 0.000 2.584 90 I HA -0.173 4.007 4.170 0.016 0.000 0.255 90 I C 2.650 178.533 176.117 -0.390 0.000 1.145 90 I CA 0.829 61.858 61.300 -0.453 0.000 1.462 90 I CB -0.254 37.425 38.000 -0.536 0.000 1.102 90 I HN 0.369 nan 8.210 nan 0.000 0.433 91 Q N 1.815 121.452 119.800 -0.271 0.000 2.077 91 Q HA -0.246 4.103 4.340 0.016 0.000 0.206 91 Q C 2.280 178.162 176.000 -0.197 0.000 0.989 91 Q CA 2.305 57.948 55.803 -0.266 0.000 0.853 91 Q CB -0.149 28.416 28.738 -0.288 0.000 0.907 91 Q HN 0.535 nan 8.270 nan 0.000 0.418 92 A N 0.098 122.735 122.820 -0.304 0.000 2.125 92 A HA -0.071 4.258 4.320 0.016 0.000 0.219 92 A C 2.187 179.717 177.584 -0.090 0.000 1.156 92 A CA 1.389 53.144 52.037 -0.469 0.000 0.671 92 A CB -0.926 17.256 19.000 -1.363 0.000 0.794 92 A HN 0.559 nan 8.150 nan 0.000 0.459 93 G N -0.092 108.802 108.800 0.156 0.000 2.479 93 G HA2 -0.177 3.792 3.960 0.016 0.000 0.220 93 G HA3 -0.177 3.792 3.960 0.016 0.000 0.220 93 G C 1.380 176.599 174.900 0.530 0.000 1.115 93 G CA 0.911 46.216 45.100 0.341 0.000 0.757 93 G HN 0.490 nan 8.290 nan 0.000 0.560 94 L N 0.750 122.256 121.223 0.471 0.000 2.187 94 L HA -0.071 4.278 4.340 0.016 0.000 0.213 94 L C 2.761 179.867 176.870 0.392 0.000 1.100 94 L CA 0.957 56.111 54.840 0.524 0.000 0.765 94 L CB -0.330 41.893 42.059 0.274 0.000 0.904 94 L HN 0.488 nan 8.230 nan 0.000 0.437 95 I N -3.157 117.541 120.570 0.213 0.000 2.830 95 I HA -0.191 3.989 4.170 0.016 0.000 0.263 95 I C 2.037 178.196 176.117 0.070 0.000 1.230 95 I CA 1.047 62.420 61.300 0.121 0.000 1.480 95 I CB -0.233 37.789 38.000 0.036 0.000 1.095 95 I HN 0.141 nan 8.210 nan 0.000 0.455 96 L N -0.048 121.207 121.223 0.052 0.000 2.217 96 L HA -0.063 4.286 4.340 0.016 0.000 0.211 96 L C 2.295 179.071 176.870 -0.156 0.000 1.107 96 L CA 1.127 55.895 54.840 -0.120 0.000 0.783 96 L CB -0.580 41.378 42.059 -0.168 0.000 0.919 96 L HN 0.196 nan 8.230 nan 0.000 0.442 97 F N 0.356 120.412 119.950 0.177 0.000 2.128 97 F HA -0.054 4.482 4.527 0.016 0.000 0.295 97 F C -0.015 175.910 175.800 0.208 0.000 1.100 97 F CA 0.932 59.043 58.000 0.185 0.000 1.260 97 F CB -2.190 36.888 39.000 0.129 0.000 1.009 97 F HN 0.081 nan 8.300 nan 0.000 0.476 98 P HA -0.126 nan 4.420 nan 0.000 0.217 98 P C 1.883 179.351 177.300 0.281 0.000 1.150 98 P CA 1.484 64.788 63.100 0.341 0.000 0.832 98 P CB -0.112 31.812 31.700 0.373 0.000 0.787 99 L N -1.866 119.404 121.223 0.079 0.000 2.017 99 L HA -0.192 4.157 4.340 0.016 0.000 0.208 99 L C 2.895 179.824 176.870 0.098 0.000 1.073 99 L CA 1.652 56.427 54.840 -0.107 0.000 0.745 99 L CB -1.265 40.350 42.059 -0.740 0.000 0.894 99 L HN -0.069 nan 8.230 nan 0.000 0.432 100 Y N 1.286 121.620 120.300 0.057 0.000 2.181 100 Y HA -0.293 4.266 4.550 0.016 0.000 0.288 100 Y C 2.581 178.597 175.900 0.194 0.000 1.146 100 Y CA 1.932 60.160 58.100 0.212 0.000 1.164 100 Y CB -0.185 38.370 38.460 0.159 0.000 0.982 100 Y HN 0.188 nan 8.280 nan 0.000 0.515 101 E N 0.308 120.582 120.200 0.124 0.000 2.118 101 E HA -0.274 4.085 4.350 0.016 0.000 0.195 101 E C 2.156 178.765 176.600 0.014 0.000 0.992 101 E CA 1.795 58.214 56.400 0.031 0.000 0.804 101 E CB -0.343 29.465 29.700 0.179 0.000 0.741 101 E HN 0.575 nan 8.360 nan 0.000 0.458 102 Q N -0.557 119.313 119.800 0.117 0.000 2.137 102 Q HA -0.031 4.319 4.340 0.016 0.000 0.198 102 Q C 1.956 177.976 176.000 0.032 0.000 0.960 102 Q CA 2.271 58.119 55.803 0.075 0.000 0.847 102 Q CB -0.274 28.464 28.738 0.000 0.000 0.915 102 Q HN 0.414 nan 8.270 nan 0.000 0.448 103 T N -3.095 111.514 114.554 0.091 0.000 3.014 103 T HA 0.175 4.534 4.350 0.016 0.000 0.250 103 T C 0.369 175.078 174.700 0.014 0.000 1.060 103 T CA 0.084 62.254 62.100 0.117 0.000 1.040 103 T CB 0.173 69.219 68.868 0.297 0.000 0.971 103 T HN 0.164 nan 8.240 nan 0.000 0.497 104 K N 1.664 121.956 120.400 -0.180 0.000 2.960 104 K HA -0.175 4.155 4.320 0.016 0.000 0.259 104 K C -0.410 176.214 176.600 0.041 0.000 1.025 104 K CA 1.017 57.096 56.287 -0.347 0.000 0.756 104 K CB -2.114 30.270 32.500 -0.193 0.000 1.221 104 K HN 0.639 nan 8.250 nan 0.000 0.483 105 D N 1.645 122.177 120.400 0.220 0.000 2.336 105 D HA 0.067 4.716 4.640 0.016 0.000 0.249 105 D C 1.093 177.517 176.300 0.206 0.000 1.213 105 D CA -0.118 53.970 54.000 0.147 0.000 0.870 105 D CB 0.762 41.556 40.800 -0.010 0.000 1.076 105 D HN -0.033 nan 8.370 nan 0.000 0.483 106 E N 3.418 123.714 120.200 0.159 0.000 2.331 106 E HA -0.192 4.168 4.350 0.016 0.000 0.199 106 E C 1.693 178.234 176.600 -0.099 0.000 1.008 106 E CA 0.538 56.975 56.400 0.061 0.000 0.843 106 E CB 0.045 29.765 29.700 0.033 0.000 0.761 106 E HN 0.586 nan 8.360 nan 0.000 0.507 107 R N -0.205 120.166 120.500 -0.215 0.000 2.133 107 R HA -0.195 4.154 4.340 0.016 0.000 0.247 107 R C 2.095 178.231 176.300 -0.274 0.000 1.151 107 R CA 1.621 57.534 56.100 -0.312 0.000 0.971 107 R CB -0.397 29.617 30.300 -0.476 0.000 0.866 107 R HN 0.272 nan 8.270 nan 0.000 0.447 108 Y N -0.680 119.608 120.300 -0.020 0.000 2.314 108 Y HA -0.080 4.480 4.550 0.016 0.000 0.293 108 Y C 2.287 178.080 175.900 -0.179 0.000 1.129 108 Y CA 0.352 58.415 58.100 -0.063 0.000 1.201 108 Y CB -0.492 37.992 38.460 0.040 0.000 0.999 108 Y HN -0.180 nan 8.280 nan 0.000 0.541 109 V N 0.200 120.008 119.914 -0.177 0.000 2.453 109 V HA -0.240 3.889 4.120 0.016 0.000 0.247 109 V C 2.099 178.120 176.094 -0.122 0.000 1.048 109 V CA 1.610 63.737 62.300 -0.288 0.000 1.049 109 V CB -0.424 31.077 31.823 -0.537 0.000 0.672 109 V HN 0.351 nan 8.190 nan 0.000 0.457 110 K N 0.448 120.780 120.400 -0.114 0.000 2.026 110 K HA -0.155 4.175 4.320 0.016 0.000 0.208 110 K C 2.316 178.865 176.600 -0.083 0.000 1.048 110 K CA 1.572 57.810 56.287 -0.081 0.000 0.929 110 K CB -0.444 32.000 32.500 -0.093 0.000 0.713 110 K HN 0.464 nan 8.250 nan 0.000 0.439 111 A N 1.590 124.340 122.820 -0.116 0.000 1.902 111 A HA -0.130 4.199 4.320 0.016 0.000 0.217 111 A C 2.393 179.882 177.584 -0.158 0.000 1.181 111 A CA 1.871 53.796 52.037 -0.187 0.000 0.623 111 A CB -0.713 18.143 19.000 -0.241 0.000 0.818 111 A HN 0.347 nan 8.150 nan 0.000 0.443 112 A N -0.214 122.586 122.820 -0.032 0.000 1.933 112 A HA -0.179 4.150 4.320 0.016 0.000 0.218 112 A C 2.130 179.855 177.584 0.234 0.000 1.175 112 A CA 2.007 54.147 52.037 0.171 0.000 0.628 112 A CB -0.435 18.653 19.000 0.146 0.000 0.814 112 A HN 0.571 nan 8.150 nan 0.000 0.444 113 K N -0.767 119.733 120.400 0.167 0.000 2.148 113 K HA -0.144 4.186 4.320 0.016 0.000 0.204 113 K C 2.063 178.633 176.600 -0.050 0.000 1.050 113 K CA 0.832 57.187 56.287 0.114 0.000 0.942 113 K CB -0.074 32.503 32.500 0.129 0.000 0.724 113 K HN 0.263 nan 8.250 nan 0.000 0.446 114 R N 0.774 121.219 120.500 -0.091 0.000 2.081 114 R HA -0.110 4.239 4.340 0.016 0.000 0.235 114 R C 2.317 178.468 176.300 -0.248 0.000 1.131 114 R CA 1.129 57.152 56.100 -0.129 0.000 0.960 114 R CB -0.824 29.402 30.300 -0.123 0.000 0.856 114 R HN 0.308 nan 8.270 nan 0.000 0.436 115 L N 0.433 121.416 121.223 -0.400 0.000 2.072 115 L HA -0.003 4.346 4.340 0.016 0.000 0.205 115 L C 2.832 179.387 176.870 -0.525 0.000 1.079 115 L CA 0.889 55.357 54.840 -0.619 0.000 0.752 115 L CB -0.488 41.065 42.059 -0.843 0.000 0.906 115 L HN 0.094 nan 8.230 nan 0.000 0.436 116 R N 0.412 120.750 120.500 -0.270 0.000 2.120 116 R HA -0.122 4.227 4.340 0.016 0.000 0.234 116 R C 2.013 178.149 176.300 -0.273 0.000 1.123 116 R CA 1.600 57.537 56.100 -0.272 0.000 0.975 116 R CB -0.239 29.612 30.300 -0.749 0.000 0.866 116 R HN 0.254 nan 8.270 nan 0.000 0.446 117 S N 1.105 116.673 115.700 -0.220 0.000 2.515 117 S HA -0.066 4.413 4.470 0.016 0.000 0.231 117 S C 1.598 176.114 174.600 -0.140 0.000 0.987 117 S CA 0.277 58.404 58.200 -0.122 0.000 0.936 117 S CB -0.074 63.081 63.200 -0.076 0.000 0.766 117 S HN 0.192 nan 8.310 nan 0.000 0.528 118 L N 0.491 121.548 121.223 -0.276 0.000 2.201 118 L HA -0.018 4.331 4.340 0.016 0.000 0.212 118 L C 1.607 178.314 176.870 -0.270 0.000 1.105 118 L CA 1.432 56.107 54.840 -0.275 0.000 0.775 118 L CB -0.614 41.227 42.059 -0.363 0.000 0.913 118 L HN 0.274 nan 8.230 nan 0.000 0.440 119 Y N -0.717 119.478 120.300 -0.175 0.000 2.207 119 Y HA -0.134 4.425 4.550 0.015 0.000 0.287 119 Y C 2.448 178.349 175.900 0.002 0.000 1.156 119 Y CA 1.233 59.217 58.100 -0.194 0.000 1.182 119 Y CB -1.212 37.212 38.460 -0.061 0.000 0.979 119 Y HN 0.193 nan 8.280 nan 0.000 0.521 120 G N -1.544 107.342 108.800 0.143 0.000 2.650 120 G HA2 -0.138 3.831 3.960 0.016 0.000 0.214 120 G HA3 -0.138 3.831 3.960 0.016 0.000 0.214 120 G C 1.599 176.522 174.900 0.039 0.000 1.136 120 G CA 1.205 46.368 45.100 0.105 0.000 0.789 120 G HN 0.470 nan 8.290 nan 0.000 0.536 121 T N -1.370 113.179 114.554 -0.008 0.000 3.065 121 T HA 0.359 4.719 4.350 0.016 0.000 0.252 121 T C 0.996 175.648 174.700 -0.080 0.000 1.099 121 T CA -0.320 61.750 62.100 -0.050 0.000 1.063 121 T CB -0.047 68.779 68.868 -0.070 0.000 0.948 121 T HN 0.050 nan 8.240 nan 0.000 0.506 122 L N 1.897 123.085 121.223 -0.059 0.000 2.418 122 L HA 0.411 4.760 4.340 0.016 0.000 0.265 122 L C 0.272 177.031 176.870 -0.185 0.000 1.143 122 L CA -0.947 53.829 54.840 -0.107 0.000 0.809 122 L CB 0.491 42.502 42.059 -0.080 0.000 1.124 122 L HN 0.169 nan 8.230 nan 0.000 0.456 123 N N 0.969 119.371 118.700 -0.497 0.000 2.467 123 N HA 0.427 5.176 4.740 0.016 0.000 0.262 123 N C -0.841 174.070 175.510 -0.998 0.000 1.234 123 N CA -0.410 52.022 53.050 -1.029 0.000 0.952 123 N CB 0.752 37.952 38.487 -2.146 0.000 1.158 123 N HN 0.451 nan 8.380 nan 0.000 0.463 124 R N -0.355 119.630 120.500 -0.858 0.000 2.771 124 R HA 0.337 4.687 4.340 0.016 0.000 0.274 124 R C -0.380 175.939 176.300 0.033 0.000 0.987 124 R CA -0.869 55.066 56.100 -0.275 0.000 0.908 124 R CB 1.614 31.841 30.300 -0.123 0.000 1.213 124 R HN 0.655 nan 8.270 nan 0.000 0.468 125 T N -1.482 113.258 114.554 0.310 0.000 2.701 125 T HA -0.054 4.306 4.350 0.016 0.000 0.303 125 T C 1.518 176.439 174.700 0.369 0.000 1.030 125 T CA 0.104 62.481 62.100 0.462 0.000 1.010 125 T CB 0.852 70.009 68.868 0.482 0.000 1.007 125 T HN 0.687 nan 8.240 nan 0.000 0.532 126 S N -0.028 115.913 115.700 0.401 0.000 2.419 126 S HA -0.128 4.352 4.470 0.016 0.000 0.233 126 S C 1.333 176.056 174.600 0.205 0.000 1.016 126 S CA 1.045 59.408 58.200 0.272 0.000 0.974 126 S CB -0.703 62.631 63.200 0.224 0.000 0.786 126 S HN 0.856 nan 8.310 nan 0.000 0.492 127 E N 0.615 120.954 120.200 0.232 0.000 2.463 127 E HA 0.405 4.764 4.350 0.016 0.000 0.193 127 E C 1.098 177.769 176.600 0.120 0.000 1.041 127 E CA 0.171 56.675 56.400 0.174 0.000 0.879 127 E CB 0.146 29.971 29.700 0.209 0.000 0.997 127 E HN 0.668 nan 8.360 nan 0.000 0.478 128 G N 0.991 109.852 108.800 0.102 0.000 2.184 128 G HA2 -0.199 3.771 3.960 0.016 0.000 0.206 128 G HA3 -0.199 3.771 3.960 0.016 0.000 0.206 128 G C 0.452 175.280 174.900 -0.119 0.000 0.995 128 G CA -0.492 44.596 45.100 -0.019 0.000 0.651 128 G HN 0.452 nan 8.290 nan 0.000 0.511 129 G N 0.122 108.955 108.800 0.054 0.000 2.390 129 G HA2 0.558 4.528 3.960 0.016 0.000 0.270 129 G HA3 0.558 4.528 3.960 0.016 0.000 0.270 129 G C 0.015 174.973 174.900 0.098 0.000 1.211 129 G CA -0.603 44.530 45.100 0.056 0.000 0.842 129 G HN 0.224 nan 8.290 nan 0.000 0.519 130 F N 0.949 121.037 119.950 0.231 0.000 2.529 130 F HA 0.225 4.761 4.527 0.015 0.000 0.365 130 F C 0.571 176.575 175.800 0.339 0.000 1.102 130 F CA -0.584 57.534 58.000 0.198 0.000 1.271 130 F CB 0.438 39.542 39.000 0.173 0.000 1.120 130 F HN 0.354 nan 8.300 nan 0.000 0.579 131 W N 2.954 124.401 121.300 0.244 0.000 2.181 131 W HA 0.061 4.731 4.660 0.017 0.000 0.335 131 W C 1.667 178.287 176.519 0.167 0.000 1.310 131 W CA -0.735 56.701 57.345 0.152 0.000 1.226 131 W CB -0.360 29.120 29.460 0.033 0.000 1.155 131 W HN 0.630 nan 8.180 nan 0.000 0.565 132 H N 1.412 120.614 119.070 0.219 0.000 2.353 132 H HA -0.058 4.508 4.556 0.017 0.000 0.300 132 H C 0.184 175.542 175.328 0.049 0.000 1.090 132 H CA 2.132 58.167 56.048 -0.022 0.000 1.327 132 H CB 0.422 29.816 29.762 -0.614 0.000 1.383 132 H HN 0.275 nan 8.280 nan 0.000 0.508 133 K N -1.305 119.190 120.400 0.159 0.000 2.522 133 K HA 0.120 4.449 4.320 0.016 0.000 0.275 133 K C -0.037 176.679 176.600 0.195 0.000 1.006 133 K CA -0.422 55.901 56.287 0.059 0.000 0.890 133 K CB 1.659 34.109 32.500 -0.082 0.000 1.475 133 K HN -0.177 nan 8.250 nan 0.000 0.441 134 D N 0.688 121.170 120.400 0.137 0.000 2.149 134 D HA -0.099 4.550 4.640 0.016 0.000 0.198 134 D C 1.550 177.915 176.300 0.109 0.000 0.990 134 D CA 1.481 55.637 54.000 0.260 0.000 0.839 134 D CB -0.212 40.654 40.800 0.110 0.000 0.948 134 D HN 0.822 nan 8.370 nan 0.000 0.460 135 G N -1.304 107.421 108.800 -0.125 0.000 2.776 135 G HA2 -0.154 3.815 3.960 0.016 0.000 0.209 135 G HA3 -0.154 3.815 3.960 0.016 0.000 0.209 135 G C -0.057 174.600 174.900 -0.405 0.000 1.145 135 G CA 0.157 45.075 45.100 -0.302 0.000 0.791 135 G HN 0.219 nan 8.290 nan 0.000 0.530 136 Y N 0.901 121.193 120.300 -0.013 0.000 2.495 136 Y HA 0.309 4.870 4.550 0.017 0.000 0.362 136 Y C -2.223 173.499 175.900 -0.298 0.000 0.956 136 Y CA -3.834 54.248 58.100 -0.030 0.000 1.127 136 Y CB 0.875 39.360 38.460 0.042 0.000 1.173 136 Y HN -0.008 nan 8.280 nan 0.000 0.639 137 P HA -0.079 nan 4.420 nan 0.000 0.264 137 P C -0.398 176.240 177.300 -1.103 0.000 1.193 137 P CA 0.737 62.938 63.100 -1.500 0.000 0.763 137 P CB 0.527 31.660 31.700 -0.946 0.000 0.810 138 Y N -0.594 118.647 120.300 -1.765 0.000 4.604 138 Y HA -0.244 4.315 4.550 0.015 0.000 0.230 138 Y C 0.414 176.090 175.900 -0.374 0.000 1.066 138 Y CA 1.013 58.688 58.100 -0.708 0.000 1.990 138 Y CB -2.543 35.636 38.460 -0.469 0.000 1.619 138 Y HN 0.476 nan 8.280 nan 0.000 0.649 139 Q N 0.323 120.057 119.800 -0.111 0.000 2.333 139 Q HA 0.647 4.997 4.340 0.016 0.000 0.265 139 Q C -0.240 175.984 176.000 0.373 0.000 0.989 139 Q CA -0.455 55.473 55.803 0.209 0.000 0.842 139 Q CB 1.458 30.450 28.738 0.423 0.000 1.262 139 Q HN 0.247 nan 8.270 nan 0.000 0.451 140 M N 2.294 122.196 119.600 0.504 0.000 2.180 140 M HA 0.426 4.915 4.480 0.016 0.000 0.350 140 M C -1.346 175.335 176.300 0.634 0.000 1.125 140 M CA -0.529 55.112 55.300 0.568 0.000 1.031 140 M CB 0.993 33.978 32.600 0.641 0.000 1.623 140 M HN 0.429 nan 8.290 nan 0.000 0.451 141 W N 3.163 124.544 121.300 0.134 0.000 2.606 141 W HA 0.420 5.092 4.660 0.019 0.000 0.332 141 W C 0.637 177.285 176.519 0.216 0.000 1.052 141 W CA -1.210 56.121 57.345 -0.023 0.000 1.223 141 W CB 0.401 29.569 29.460 -0.486 0.000 1.383 141 W HN 0.663 nan 8.180 nan 0.000 0.524 142 L N 1.372 122.940 121.223 0.576 0.000 2.127 142 L HA -0.256 4.094 4.340 0.016 0.000 0.211 142 L C 1.431 178.611 176.870 0.516 0.000 1.089 142 L CA 1.427 56.621 54.840 0.589 0.000 0.757 142 L CB -0.509 41.899 42.059 0.581 0.000 0.899 142 L HN 0.337 nan 8.230 nan 0.000 0.434 143 D N 0.538 121.265 120.400 0.545 0.000 2.190 143 D HA -0.174 4.476 4.640 0.016 0.000 0.200 143 D C 2.154 178.572 176.300 0.198 0.000 0.992 143 D CA 1.380 55.624 54.000 0.407 0.000 0.854 143 D CB -0.473 40.593 40.800 0.444 0.000 0.936 143 D HN 0.370 nan 8.370 nan 0.000 0.462 144 G N 0.184 109.177 108.800 0.322 0.000 2.509 144 G HA2 -0.159 3.810 3.960 0.016 0.000 0.218 144 G HA3 -0.159 3.810 3.960 0.016 0.000 0.218 144 G C 1.438 176.438 174.900 0.166 0.000 1.124 144 G CA 0.125 45.386 45.100 0.269 0.000 0.776 144 G HN 0.214 nan 8.290 nan 0.000 0.547 145 L N -0.565 120.755 121.223 0.161 0.000 2.093 145 L HA 0.081 4.431 4.340 0.016 0.000 0.208 145 L C 2.398 179.263 176.870 -0.009 0.000 1.085 145 L CA 1.409 56.270 54.840 0.034 0.000 0.755 145 L CB -0.522 41.444 42.059 -0.156 0.000 0.904 145 L HN 0.305 nan 8.230 nan 0.000 0.435 146 Y N -0.965 119.271 120.300 -0.107 0.000 2.263 146 Y HA -0.199 4.361 4.550 0.016 0.000 0.292 146 Y C 2.264 178.037 175.900 -0.212 0.000 1.130 146 Y CA 1.590 59.589 58.100 -0.169 0.000 1.179 146 Y CB -0.076 38.240 38.460 -0.239 0.000 0.998 146 Y HN 0.145 nan 8.280 nan 0.000 0.532 147 M N -0.880 118.535 119.600 -0.309 0.000 2.175 147 M HA -0.008 4.482 4.480 0.016 0.000 0.264 147 M C 2.201 178.359 176.300 -0.238 0.000 1.063 147 M CA 1.600 56.672 55.300 -0.380 0.000 1.119 147 M CB -1.666 30.758 32.600 -0.293 0.000 1.377 147 M HN 0.399 nan 8.290 nan 0.000 0.415 148 G N -1.528 107.227 108.800 -0.076 0.000 2.848 148 G HA2 0.279 4.249 3.960 0.016 0.000 0.213 148 G HA3 0.279 4.249 3.960 0.016 0.000 0.213 148 G C 1.439 176.434 174.900 0.159 0.000 1.101 148 G CA 0.516 45.680 45.100 0.106 0.000 0.778 148 G HN 0.514 nan 8.290 nan 0.000 0.536 149 G N 1.665 110.485 108.800 0.033 0.000 2.473 149 G HA2 0.064 4.034 3.960 0.016 0.000 0.212 149 G HA3 0.064 4.034 3.960 0.016 0.000 0.212 149 G C -0.122 174.784 174.900 0.011 0.000 1.211 149 G CA 0.792 45.902 45.100 0.015 0.000 0.813 149 G HN 0.253 nan 8.290 nan 0.000 0.541 150 P HA -0.146 nan 4.420 nan 0.000 0.216 150 P C 1.559 178.862 177.300 0.006 0.000 1.153 150 P CA 0.723 63.806 63.100 -0.028 0.000 0.858 150 P CB -0.112 31.551 31.700 -0.062 0.000 0.789 151 F N 0.782 120.711 119.950 -0.036 0.000 2.095 151 F HA -0.228 4.308 4.527 0.015 0.000 0.298 151 F C 2.156 178.038 175.800 0.136 0.000 1.104 151 F CA 1.765 59.824 58.000 0.098 0.000 1.232 151 F CB -0.880 38.196 39.000 0.127 0.000 0.987 151 F HN -0.131 nan 8.300 nan 0.000 0.475 152 A N 0.606 123.525 122.820 0.165 0.000 1.933 152 A HA -0.118 4.211 4.320 0.016 0.000 0.218 152 A C 2.282 179.789 177.584 -0.129 0.000 1.175 152 A CA 1.817 53.880 52.037 0.044 0.000 0.628 152 A CB -1.102 17.863 19.000 -0.058 0.000 0.814 152 A HN 0.512 nan 8.150 nan 0.000 0.444 153 L N -1.096 120.060 121.223 -0.113 0.000 2.109 153 L HA -0.114 4.235 4.340 0.016 0.000 0.207 153 L C 2.451 179.195 176.870 -0.210 0.000 1.086 153 L CA 0.921 55.692 54.840 -0.115 0.000 0.760 153 L CB -0.542 41.566 42.059 0.080 0.000 0.910 153 L HN 0.197 nan 8.230 nan 0.000 0.437 154 K N 0.018 120.193 120.400 -0.375 0.000 2.032 154 K HA -0.226 4.103 4.320 0.016 0.000 0.209 154 K C 2.047 178.220 176.600 -0.711 0.000 1.048 154 K CA 1.643 57.480 56.287 -0.750 0.000 0.927 154 K CB -0.724 30.858 32.500 -1.530 0.000 0.712 154 K HN 0.240 nan 8.250 nan 0.000 0.441 155 Y N 1.387 121.305 120.300 -0.636 0.000 2.128 155 Y HA -0.275 4.284 4.550 0.016 0.000 0.284 155 Y C 2.277 178.054 175.900 -0.206 0.000 1.154 155 Y CA 1.917 59.859 58.100 -0.263 0.000 1.149 155 Y CB -0.347 37.939 38.460 -0.291 0.000 0.976 155 Y HN 0.125 nan 8.280 nan 0.000 0.505 156 A N 0.136 122.878 122.820 -0.130 0.000 1.917 156 A HA -0.290 4.039 4.320 0.016 0.000 0.219 156 A C 1.938 179.415 177.584 -0.178 0.000 1.182 156 A CA 2.341 54.207 52.037 -0.286 0.000 0.633 156 A CB -1.017 17.456 19.000 -0.878 0.000 0.819 156 A HN 0.715 nan 8.150 nan 0.000 0.448 157 N N -1.028 117.600 118.700 -0.121 0.000 2.250 157 N HA -0.017 4.732 4.740 0.016 0.000 0.181 157 N C 1.579 177.059 175.510 -0.049 0.000 1.017 157 N CA 0.934 53.981 53.050 -0.005 0.000 0.866 157 N CB -0.114 38.384 38.487 0.018 0.000 0.985 157 N HN 0.400 nan 8.380 nan 0.000 0.429 158 L N 0.882 122.026 121.223 -0.131 0.000 2.109 158 L HA 0.013 4.362 4.340 0.016 0.000 0.207 158 L C 1.147 177.932 176.870 -0.143 0.000 1.086 158 L CA 1.706 56.486 54.840 -0.100 0.000 0.760 158 L CB 0.134 42.142 42.059 -0.085 0.000 0.910 158 L HN -0.070 nan 8.230 nan 0.000 0.437 159 K N -0.356 119.905 120.400 -0.233 0.000 2.374 159 K HA 0.225 4.554 4.320 0.016 0.000 0.202 159 K C -0.126 176.440 176.600 -0.056 0.000 1.040 159 K CA -0.018 56.161 56.287 -0.180 0.000 1.085 159 K CB 0.685 32.990 32.500 -0.325 0.000 0.873 159 K HN 0.261 nan 8.250 nan 0.000 0.539 160 Q N 0.936 120.718 119.800 -0.030 0.000 2.460 160 Q HA -0.182 4.167 4.340 0.016 0.000 0.311 160 Q C -1.102 174.917 176.000 0.032 0.000 1.396 160 Q CA 0.803 56.623 55.803 0.028 0.000 0.838 160 Q CB -2.040 26.723 28.738 0.042 0.000 1.140 160 Q HN 0.294 nan 8.270 nan 0.000 0.415 161 E N -0.337 119.861 120.200 -0.003 0.000 2.173 161 E HA 0.161 4.521 4.350 0.016 0.000 0.249 161 E C 0.902 177.456 176.600 -0.077 0.000 0.923 161 E CA 0.341 56.745 56.400 0.007 0.000 0.754 161 E CB 0.641 30.382 29.700 0.069 0.000 1.177 161 E HN 0.458 nan 8.360 nan 0.000 0.430 162 T N -0.659 113.916 114.554 0.035 0.000 3.007 162 T HA -0.217 4.143 4.350 0.016 0.000 0.270 162 T C 1.578 176.324 174.700 0.077 0.000 1.107 162 T CA 1.066 63.254 62.100 0.148 0.000 1.118 162 T CB -0.054 68.994 68.868 0.299 0.000 0.889 162 T HN 0.518 nan 8.240 nan 0.000 0.506 163 E N 1.205 121.418 120.200 0.022 0.000 2.204 163 E HA -0.102 4.257 4.350 0.016 0.000 0.195 163 E C 2.007 178.593 176.600 -0.025 0.000 0.990 163 E CA 0.694 57.111 56.400 0.028 0.000 0.821 163 E CB -0.519 29.199 29.700 0.030 0.000 0.750 163 E HN 0.582 nan 8.360 nan 0.000 0.477 164 L N -0.074 121.065 121.223 -0.141 0.000 2.201 164 L HA -0.090 4.260 4.340 0.016 0.000 0.212 164 L C 2.134 178.886 176.870 -0.196 0.000 1.105 164 L CA 0.631 55.344 54.840 -0.212 0.000 0.775 164 L CB -0.372 41.524 42.059 -0.272 0.000 0.913 164 L HN 0.117 nan 8.230 nan 0.000 0.440 165 F N 0.566 120.527 119.950 0.019 0.000 2.102 165 F HA -0.233 4.303 4.527 0.015 0.000 0.298 165 F C 2.357 178.176 175.800 0.031 0.000 1.105 165 F CA 1.221 59.218 58.000 -0.004 0.000 1.239 165 F CB -0.817 38.166 39.000 -0.028 0.000 0.991 165 F HN 0.128 nan 8.300 nan 0.000 0.474 166 D N -0.142 120.393 120.400 0.224 0.000 2.123 166 D HA -0.226 4.424 4.640 0.016 0.000 0.196 166 D C 2.211 178.567 176.300 0.092 0.000 0.992 166 D CA 1.311 55.400 54.000 0.148 0.000 0.833 166 D CB -0.713 40.151 40.800 0.106 0.000 0.954 166 D HN 0.408 nan 8.370 nan 0.000 0.455 167 Q N 0.704 120.531 119.800 0.045 0.000 2.061 167 Q HA -0.142 4.208 4.340 0.016 0.000 0.204 167 Q C 2.078 178.110 176.000 0.053 0.000 0.984 167 Q CA 1.393 57.198 55.803 0.005 0.000 0.846 167 Q CB 0.099 28.799 28.738 -0.064 0.000 0.902 167 Q HN 0.114 nan 8.270 nan 0.000 0.421 168 V N 0.221 120.195 119.914 0.100 0.000 2.453 168 V HA -0.199 3.930 4.120 0.016 0.000 0.247 168 V C 2.393 178.680 176.094 0.323 0.000 1.048 168 V CA 1.257 63.673 62.300 0.194 0.000 1.049 168 V CB -0.319 31.647 31.823 0.237 0.000 0.672 168 V HN 0.255 nan 8.190 nan 0.000 0.457 169 V N 0.008 120.104 119.914 0.304 0.000 2.324 169 V HA -0.281 3.848 4.120 0.016 0.000 0.250 169 V C 2.398 178.618 176.094 0.209 0.000 1.060 169 V CA 2.342 64.801 62.300 0.265 0.000 1.042 169 V CB -0.593 31.291 31.823 0.100 0.000 0.650 169 V HN 0.531 nan 8.190 nan 0.000 0.450 170 L N -0.146 121.157 121.223 0.133 0.000 2.027 170 L HA -0.143 4.206 4.340 0.016 0.000 0.206 170 L C 2.538 179.474 176.870 0.109 0.000 1.074 170 L CA 1.868 56.762 54.840 0.090 0.000 0.745 170 L CB -0.777 41.300 42.059 0.029 0.000 0.898 170 L HN 0.247 nan 8.230 nan 0.000 0.433 171 Q N -0.088 119.775 119.800 0.104 0.000 2.061 171 Q HA -0.245 4.104 4.340 0.016 0.000 0.204 171 Q C 2.211 178.328 176.000 0.194 0.000 0.984 171 Q CA 1.823 57.706 55.803 0.132 0.000 0.846 171 Q CB -0.633 28.201 28.738 0.160 0.000 0.902 171 Q HN 0.622 nan 8.270 nan 0.000 0.421 172 E N 0.674 121.001 120.200 0.211 0.000 2.072 172 E HA -0.119 4.240 4.350 0.016 0.000 0.191 172 E C 1.971 178.748 176.600 0.295 0.000 0.985 172 E CA 1.413 57.955 56.400 0.237 0.000 0.801 172 E CB 0.136 29.983 29.700 0.245 0.000 0.750 172 E HN 0.352 nan 8.360 nan 0.000 0.452 173 S N 0.481 116.329 115.700 0.247 0.000 2.399 173 S HA -0.108 4.372 4.470 0.016 0.000 0.231 173 S C 2.330 176.989 174.600 0.097 0.000 1.022 173 S CA 0.925 59.227 58.200 0.170 0.000 0.983 173 S CB -0.590 62.677 63.200 0.111 0.000 0.803 173 S HN 0.256 nan 8.310 nan 0.000 0.480 174 L N 0.294 121.591 121.223 0.123 0.000 2.056 174 L HA 0.008 4.357 4.340 0.016 0.000 0.207 174 L C 2.962 179.909 176.870 0.128 0.000 1.078 174 L CA 1.378 56.283 54.840 0.108 0.000 0.749 174 L CB -0.548 41.638 42.059 0.212 0.000 0.901 174 L HN 0.328 nan 8.230 nan 0.000 0.433 175 M N -0.739 119.011 119.600 0.250 0.000 2.108 175 M HA -0.248 4.241 4.480 0.016 0.000 0.261 175 M C 2.494 178.900 176.300 0.178 0.000 1.066 175 M CA 1.739 57.231 55.300 0.321 0.000 1.107 175 M CB -0.439 32.483 32.600 0.538 0.000 1.356 175 M HN 0.164 nan 8.290 nan 0.000 0.406 176 R N 0.870 121.483 120.500 0.189 0.000 2.075 176 R HA -0.159 4.190 4.340 0.016 0.000 0.232 176 R C 2.206 178.341 176.300 -0.274 0.000 1.126 176 R CA 1.650 57.710 56.100 -0.066 0.000 0.963 176 R CB -0.181 30.223 30.300 0.174 0.000 0.858 176 R HN 0.223 nan 8.270 nan 0.000 0.435 177 K N -0.640 119.615 120.400 -0.243 0.000 2.074 177 K HA -0.213 4.116 4.320 0.016 0.000 0.209 177 K C 1.575 177.834 176.600 -0.569 0.000 1.048 177 K CA 1.808 57.838 56.287 -0.428 0.000 0.926 177 K CB -0.091 32.067 32.500 -0.571 0.000 0.713 177 K HN 0.429 nan 8.250 nan 0.000 0.444 178 H N -1.255 117.583 119.070 -0.387 0.000 2.520 178 H HA 0.027 4.592 4.556 0.015 0.000 0.279 178 H C 1.871 177.030 175.328 -0.282 0.000 0.990 178 H CA 1.645 57.356 56.048 -0.562 0.000 1.288 178 H CB 0.535 29.454 29.762 -1.404 0.000 1.446 178 H HN 0.461 nan 8.280 nan 0.000 0.538 179 T N -1.927 112.583 114.554 -0.074 0.000 3.001 179 T HA 0.068 4.427 4.350 0.016 0.000 0.251 179 T C 0.980 175.607 174.700 -0.121 0.000 1.040 179 T CA -0.374 61.786 62.100 0.100 0.000 0.985 179 T CB 0.615 69.630 68.868 0.245 0.000 1.011 179 T HN 0.013 nan 8.240 nan 0.000 0.509 180 K N 2.378 122.407 120.400 -0.619 0.000 2.416 180 K HA 0.081 4.410 4.320 0.016 0.000 0.283 180 K C -0.901 175.552 176.600 -0.245 0.000 1.037 180 K CA -0.257 55.487 56.287 -0.905 0.000 0.995 180 K CB 0.319 32.120 32.500 -1.164 0.000 0.938 180 K HN 0.136 nan 8.250 nan 0.000 0.475 181 D N 3.963 124.294 120.400 -0.115 0.000 2.316 181 D HA 0.180 4.829 4.640 0.016 0.000 0.245 181 D C 0.690 176.991 176.300 0.002 0.000 1.171 181 D CA -0.161 53.875 54.000 0.059 0.000 0.856 181 D CB 1.454 42.340 40.800 0.143 0.000 1.090 181 D HN 0.550 nan 8.370 nan 0.000 0.476 182 A N 4.813 127.650 122.820 0.029 0.000 1.930 182 A HA -0.145 4.185 4.320 0.016 0.000 0.217 182 A C 1.989 179.591 177.584 0.030 0.000 1.175 182 A CA 1.438 53.483 52.037 0.013 0.000 0.627 182 A CB -0.439 18.571 19.000 0.017 0.000 0.815 182 A HN 0.671 nan 8.150 nan 0.000 0.443 183 K N -0.395 120.042 120.400 0.062 0.000 1.969 183 K HA -0.191 4.139 4.320 0.016 0.000 0.216 183 K C 2.100 178.732 176.600 0.053 0.000 1.048 183 K CA 2.397 58.726 56.287 0.070 0.000 0.948 183 K CB -0.365 32.202 32.500 0.111 0.000 0.726 183 K HN 0.582 nan 8.250 nan 0.000 0.442 184 T N -3.754 110.821 114.554 0.035 0.000 3.057 184 T HA 0.198 4.558 4.350 0.016 0.000 0.254 184 T C 1.415 176.082 174.700 -0.055 0.000 1.094 184 T CA 0.684 62.789 62.100 0.010 0.000 1.088 184 T CB 0.295 69.115 68.868 -0.080 0.000 0.934 184 T HN 0.527 nan 8.240 nan 0.000 0.497 185 G N 1.333 110.085 108.800 -0.080 0.000 2.184 185 G HA2 -0.230 3.739 3.960 0.016 0.000 0.264 185 G HA3 -0.230 3.739 3.960 0.016 0.000 0.264 185 G C 0.045 174.883 174.900 -0.102 0.000 0.975 185 G CA 0.412 45.484 45.100 -0.047 0.000 0.642 185 G HN 0.636 nan 8.290 nan 0.000 0.536 186 L N -0.455 120.514 121.223 -0.423 0.000 2.468 186 L HA 0.707 5.057 4.340 0.016 0.000 0.254 186 L C 0.349 177.037 176.870 -0.303 0.000 1.171 186 L CA -0.814 53.623 54.840 -0.671 0.000 0.809 186 L CB 0.347 41.450 42.059 -1.593 0.000 1.155 186 L HN -0.034 nan 8.230 nan 0.000 0.473 187 F N -0.702 118.966 119.950 -0.470 0.000 2.507 187 F HA 0.399 4.935 4.527 0.014 0.000 0.325 187 F C -0.047 175.839 175.800 0.143 0.000 1.116 187 F CA -1.330 56.581 58.000 -0.148 0.000 0.930 187 F CB 0.820 39.676 39.000 -0.239 0.000 1.146 187 F HN 0.108 nan 8.300 nan 0.000 0.447 188 Y N 2.163 122.771 120.300 0.512 0.000 2.578 188 Y HA -0.036 4.520 4.550 0.010 0.000 0.339 188 Y C 2.196 178.263 175.900 0.280 0.000 1.231 188 Y CA 0.590 58.862 58.100 0.287 0.000 1.461 188 Y CB 0.152 38.691 38.460 0.132 0.000 1.323 188 Y HN 0.731 nan 8.280 nan 0.000 0.590 189 H N 1.178 120.375 119.070 0.212 0.000 2.352 189 H HA 0.049 4.614 4.556 0.015 0.000 0.299 189 H C 0.045 175.386 175.328 0.022 0.000 1.097 189 H CA 0.569 56.680 56.048 0.106 0.000 1.311 189 H CB 0.303 30.056 29.762 -0.014 0.000 1.377 189 H HN 0.681 nan 8.280 nan 0.000 0.504 190 A N -0.686 122.082 122.820 -0.087 0.000 2.587 190 A HA 0.408 4.738 4.320 0.016 0.000 0.293 190 A C -2.227 175.525 177.584 0.280 0.000 1.087 190 A CA -0.499 51.443 52.037 -0.158 0.000 0.692 190 A CB 0.984 19.347 19.000 -1.063 0.000 1.291 190 A HN 0.397 nan 8.150 nan 0.000 0.407 191 W N 1.554 123.032 121.300 0.297 0.000 2.900 191 W HA 0.610 5.278 4.660 0.014 0.000 0.336 191 W C -1.796 174.939 176.519 0.360 0.000 1.064 191 W CA -0.450 57.095 57.345 0.333 0.000 1.237 191 W CB 1.760 31.359 29.460 0.231 0.000 1.391 191 W HN 0.634 nan 8.180 nan 0.000 0.468 192 D N 4.385 124.585 120.400 -0.332 0.000 2.454 192 D HA 0.083 4.732 4.640 0.016 0.000 0.225 192 D C 0.906 176.585 176.300 -1.036 0.000 1.081 192 D CA -0.008 53.635 54.000 -0.596 0.000 0.864 192 D CB 1.238 41.658 40.800 -0.633 0.000 1.040 192 D HN 0.727 nan 8.370 nan 0.000 0.517 193 E N 2.794 122.214 120.200 -1.300 0.000 2.160 193 E HA -0.215 4.144 4.350 0.016 0.000 0.195 193 E C 1.381 177.647 176.600 -0.557 0.000 0.991 193 E CA 1.098 56.857 56.400 -1.067 0.000 0.810 193 E CB 0.203 29.484 29.700 -0.698 0.000 0.742 193 E HN 0.536 nan 8.360 nan 0.000 0.466 194 A N 0.717 123.229 122.820 -0.514 0.000 2.167 194 A HA -0.038 4.291 4.320 0.016 0.000 0.214 194 A C 0.623 177.997 177.584 -0.351 0.000 1.151 194 A CA 0.645 52.407 52.037 -0.458 0.000 0.735 194 A CB -0.158 18.568 19.000 -0.456 0.000 0.802 194 A HN 0.263 nan 8.150 nan 0.000 0.467 195 K N -1.294 118.879 120.400 -0.378 0.000 3.148 195 K HA -0.222 4.107 4.320 0.016 0.000 0.267 195 K C 0.371 176.789 176.600 -0.303 0.000 0.996 195 K CA 1.188 57.279 56.287 -0.327 0.000 0.737 195 K CB -1.129 31.240 32.500 -0.218 0.000 1.308 195 K HN 0.615 nan 8.250 nan 0.000 0.470 196 K N -0.458 119.731 120.400 -0.351 0.000 2.399 196 K HA 0.200 4.530 4.320 0.016 0.000 0.196 196 K C 0.583 176.981 176.600 -0.337 0.000 1.103 196 K CA -0.106 56.011 56.287 -0.284 0.000 0.986 196 K CB 0.332 32.694 32.500 -0.230 0.000 0.952 196 K HN 0.078 nan 8.250 nan 0.000 0.541 197 M N 1.808 121.078 119.600 -0.548 0.000 2.242 197 M HA 0.097 4.586 4.480 0.016 0.000 0.344 197 M C -1.696 174.246 176.300 -0.596 0.000 1.140 197 M CA -2.196 52.687 55.300 -0.694 0.000 1.160 197 M CB 0.045 31.804 32.600 -1.400 0.000 1.491 197 M HN -0.155 nan 8.290 nan 0.000 0.459 198 P HA -0.128 nan 4.420 nan 0.000 0.220 198 P C 1.330 178.661 177.300 0.052 0.000 1.148 198 P CA 1.588 64.659 63.100 -0.048 0.000 0.803 198 P CB -0.282 31.496 31.700 0.130 0.000 0.782 199 W N -0.107 121.107 121.300 -0.143 0.000 2.937 199 W HA 0.440 5.107 4.660 0.013 0.000 0.245 199 W C 0.024 176.342 176.519 -0.335 0.000 1.306 199 W CA -0.277 56.731 57.345 -0.561 0.000 1.470 199 W CB -0.995 28.014 29.460 -0.752 0.000 1.132 199 W HN -0.138 nan 8.180 nan 0.000 0.675 200 A N 3.211 125.771 122.820 -0.433 0.000 2.404 200 A HA 0.067 4.396 4.320 0.016 0.000 0.273 200 A C 0.457 177.962 177.584 -0.130 0.000 1.144 200 A CA -0.372 51.475 52.037 -0.317 0.000 0.806 200 A CB -0.169 18.459 19.000 -0.618 0.000 1.080 200 A HN 0.274 nan 8.150 nan 0.000 0.509 201 N N 2.492 121.164 118.700 -0.047 0.000 2.412 201 N HA -0.067 4.683 4.740 0.016 0.000 0.258 201 N C 0.782 176.269 175.510 -0.038 0.000 1.236 201 N CA 0.391 53.417 53.050 -0.039 0.000 0.882 201 N CB 0.522 38.976 38.487 -0.055 0.000 1.066 201 N HN 0.740 nan 8.380 nan 0.000 0.465 202 E N 1.958 122.139 120.200 -0.032 0.000 2.204 202 E HA -0.168 4.192 4.350 0.016 0.000 0.195 202 E C 0.611 177.204 176.600 -0.012 0.000 0.990 202 E CA 1.000 57.380 56.400 -0.034 0.000 0.821 202 E CB 0.335 30.021 29.700 -0.024 0.000 0.750 202 E HN 0.611 nan 8.360 nan 0.000 0.477 203 E N -0.831 119.372 120.200 0.005 0.000 2.201 203 E HA -0.032 4.327 4.350 0.016 0.000 0.193 203 E C 2.073 178.711 176.600 0.063 0.000 0.957 203 E CA 1.348 57.764 56.400 0.027 0.000 0.858 203 E CB 0.190 29.905 29.700 0.025 0.000 0.816 203 E HN 0.305 nan 8.360 nan 0.000 0.475 204 T N -3.458 111.139 114.554 0.072 0.000 3.001 204 T HA 0.333 4.692 4.350 0.016 0.000 0.251 204 T C 1.561 176.439 174.700 0.297 0.000 1.040 204 T CA 0.821 63.012 62.100 0.151 0.000 0.985 204 T CB 0.692 69.614 68.868 0.090 0.000 1.011 204 T HN 0.213 nan 8.240 nan 0.000 0.509 205 G N 0.678 109.579 108.800 0.168 0.000 2.205 205 G HA2 -0.277 3.693 3.960 0.016 0.000 0.261 205 G HA3 -0.277 3.693 3.960 0.016 0.000 0.261 205 G C 0.335 175.387 174.900 0.253 0.000 0.980 205 G CA -0.039 45.132 45.100 0.118 0.000 0.632 205 G HN 0.752 nan 8.290 nan 0.000 0.533 206 C N 2.286 121.750 119.300 0.273 0.000 2.534 206 C HA 0.672 5.141 4.460 0.016 0.000 0.385 206 C C 1.650 176.729 174.990 0.148 0.000 1.264 206 C CA 0.095 59.252 59.018 0.232 0.000 2.342 206 C CB 0.863 28.549 27.740 -0.091 0.000 2.564 206 C HN 1.021 nan 8.230 nan 0.000 0.603 207 S N 3.302 119.120 115.700 0.197 0.000 2.580 207 S HA 0.150 4.629 4.470 0.016 0.000 0.266 207 S C -1.591 172.923 174.600 -0.142 0.000 1.354 207 S CA -0.449 57.757 58.200 0.010 0.000 1.008 207 S CB 0.298 63.268 63.200 -0.383 0.000 0.898 207 S HN 0.723 nan 8.310 nan 0.000 0.555 208 P HA 0.223 nan 4.420 nan 0.000 0.245 208 P C -0.202 177.095 177.300 -0.006 0.000 1.203 208 P CA 0.726 63.760 63.100 -0.109 0.000 0.792 208 P CB 0.189 31.877 31.700 -0.020 0.000 0.997 209 E N -0.216 120.002 120.200 0.030 0.000 2.336 209 E HA 0.374 4.734 4.350 0.016 0.000 0.267 209 E C -0.802 175.657 176.600 -0.236 0.000 0.906 209 E CA -0.957 55.370 56.400 -0.121 0.000 0.781 209 E CB 0.959 30.669 29.700 0.016 0.000 1.261 209 E HN -0.083 nan 8.360 nan 0.000 0.436 210 F N 1.330 121.254 119.950 -0.043 0.000 2.377 210 F HA 0.167 4.699 4.527 0.010 0.000 0.360 210 F C 0.213 175.903 175.800 -0.184 0.000 1.147 210 F CA -0.852 57.058 58.000 -0.149 0.000 1.170 210 F CB 0.078 38.938 39.000 -0.233 0.000 1.339 210 F HN 0.294 nan 8.300 nan 0.000 0.552 211 W N 3.650 124.750 121.300 -0.334 0.000 2.335 211 W HA 0.586 5.253 4.660 0.013 0.000 0.307 211 W C 0.653 176.960 176.519 -0.354 0.000 1.117 211 W CA -1.197 55.810 57.345 -0.563 0.000 1.228 211 W CB 1.317 30.174 29.460 -1.004 0.000 1.240 211 W HN 0.605 nan 8.180 nan 0.000 0.468 212 A N 5.719 128.124 122.820 -0.692 0.000 1.883 212 A HA -0.233 4.096 4.320 0.016 0.000 0.217 212 A C 2.122 179.135 177.584 -0.951 0.000 1.186 212 A CA 2.044 53.724 52.037 -0.595 0.000 0.624 212 A CB -0.630 18.102 19.000 -0.446 0.000 0.822 212 A HN 0.796 nan 8.150 nan 0.000 0.444 213 R N 0.405 119.982 120.500 -1.538 0.000 2.091 213 R HA -0.160 4.189 4.340 0.016 0.000 0.238 213 R C 2.432 178.028 176.300 -1.173 0.000 1.136 213 R CA 2.262 57.488 56.100 -1.457 0.000 0.959 213 R CB -0.401 29.003 30.300 -1.493 0.000 0.856 213 R HN 0.649 nan 8.270 nan 0.000 0.437 214 S N 0.334 115.362 115.700 -1.121 0.000 2.368 214 S HA -0.153 4.327 4.470 0.016 0.000 0.225 214 S C 2.046 176.596 174.600 -0.083 0.000 1.030 214 S CA 1.444 59.495 58.200 -0.249 0.000 0.999 214 S CB -0.531 62.668 63.200 -0.001 0.000 0.844 214 S HN 0.412 nan 8.310 nan 0.000 0.459 215 I N 2.359 122.810 120.570 -0.199 0.000 2.315 215 I HA -0.040 4.139 4.170 0.016 0.000 0.248 215 I C 2.914 178.991 176.117 -0.066 0.000 1.117 215 I CA 0.967 62.192 61.300 -0.125 0.000 1.404 215 I CB -1.124 36.768 38.000 -0.180 0.000 1.071 215 I HN 0.476 nan 8.210 nan 0.000 0.419 216 G N 0.586 109.260 108.800 -0.209 0.000 2.476 216 G HA2 -0.266 3.704 3.960 0.016 0.000 0.218 216 G HA3 -0.266 3.704 3.960 0.016 0.000 0.218 216 G C 1.394 176.143 174.900 -0.253 0.000 1.164 216 G CA 0.563 45.451 45.100 -0.354 0.000 0.768 216 G HN 0.439 nan 8.290 nan 0.000 0.560 217 W N -0.808 120.365 121.300 -0.211 0.000 2.342 217 W HA -0.034 4.635 4.660 0.016 0.000 0.297 217 W C 2.281 178.769 176.519 -0.053 0.000 1.213 217 W CA 0.437 57.669 57.345 -0.188 0.000 1.251 217 W CB -0.318 29.090 29.460 -0.086 0.000 1.136 217 W HN 0.264 nan 8.180 nan 0.000 0.526 218 Y N 1.033 121.392 120.300 0.098 0.000 2.145 218 Y HA -0.321 4.240 4.550 0.018 0.000 0.286 218 Y C 2.528 178.375 175.900 -0.089 0.000 1.145 218 Y CA 2.495 60.593 58.100 -0.004 0.000 1.148 218 Y CB -0.538 37.859 38.460 -0.104 0.000 0.981 218 Y HN -0.129 nan 8.280 nan 0.000 0.507 219 V N -1.571 118.405 119.914 0.103 0.000 2.548 219 V HA -0.268 3.861 4.120 0.016 0.000 0.249 219 V C 2.211 178.324 176.094 0.032 0.000 1.055 219 V CA 1.764 64.070 62.300 0.009 0.000 1.065 219 V CB -0.965 30.808 31.823 -0.083 0.000 0.681 219 V HN 0.585 nan 8.190 nan 0.000 0.462 220 M N 1.139 120.773 119.600 0.056 0.000 2.108 220 M HA -0.182 4.308 4.480 0.016 0.000 0.261 220 M C 2.339 178.720 176.300 0.134 0.000 1.066 220 M CA 2.493 57.871 55.300 0.130 0.000 1.107 220 M CB -0.222 32.354 32.600 -0.039 0.000 1.356 220 M HN 0.473 nan 8.290 nan 0.000 0.406 221 S N 1.213 116.962 115.700 0.080 0.000 2.353 221 S HA -0.144 4.335 4.470 0.016 0.000 0.222 221 S C 1.775 176.279 174.600 -0.160 0.000 1.035 221 S CA 1.688 59.894 58.200 0.009 0.000 1.025 221 S CB -0.643 62.492 63.200 -0.109 0.000 0.902 221 S HN 0.535 nan 8.310 nan 0.000 0.440 222 L N 1.208 122.275 121.223 -0.259 0.000 2.012 222 L HA -0.200 4.150 4.340 0.016 0.000 0.210 222 L C 2.822 179.625 176.870 -0.112 0.000 1.073 222 L CA 1.379 56.022 54.840 -0.328 0.000 0.748 222 L CB -0.833 41.090 42.059 -0.227 0.000 0.891 222 L HN 0.341 nan 8.230 nan 0.000 0.431 223 A N -0.388 122.441 122.820 0.016 0.000 1.933 223 A HA -0.218 4.111 4.320 0.016 0.000 0.218 223 A C 1.905 179.620 177.584 0.217 0.000 1.175 223 A CA 2.036 54.162 52.037 0.149 0.000 0.628 223 A CB -0.410 18.674 19.000 0.140 0.000 0.814 223 A HN 0.367 nan 8.150 nan 0.000 0.444 224 D N -0.967 119.547 120.400 0.190 0.000 2.213 224 D HA 0.028 4.678 4.640 0.016 0.000 0.205 224 D C 1.951 178.333 176.300 0.138 0.000 0.961 224 D CA 0.860 54.980 54.000 0.200 0.000 0.853 224 D CB -0.183 40.749 40.800 0.221 0.000 0.967 224 D HN 0.450 nan 8.370 nan 0.000 0.496 225 M N -0.188 119.447 119.600 0.059 0.000 2.447 225 M HA 0.066 4.555 4.480 0.016 0.000 0.264 225 M C 1.962 178.404 176.300 0.237 0.000 1.095 225 M CA 0.350 55.704 55.300 0.090 0.000 1.125 225 M CB 0.229 32.753 32.600 -0.127 0.000 1.389 225 M HN -0.040 nan 8.290 nan 0.000 0.459 226 I N 1.223 121.919 120.570 0.210 0.000 2.194 226 I HA -0.332 3.848 4.170 0.016 0.000 0.246 226 I C 2.490 178.695 176.117 0.147 0.000 1.093 226 I CA 1.798 63.207 61.300 0.182 0.000 1.355 226 I CB -0.502 37.414 38.000 -0.141 0.000 1.046 226 I HN 0.407 nan 8.210 nan 0.000 0.413 227 E N 0.568 120.881 120.200 0.189 0.000 2.418 227 E HA -0.180 4.179 4.350 0.016 0.000 0.197 227 E C 1.374 178.035 176.600 0.101 0.000 1.026 227 E CA 0.748 57.241 56.400 0.156 0.000 0.862 227 E CB -0.141 29.659 29.700 0.167 0.000 0.799 227 E HN 0.496 nan 8.360 nan 0.000 0.518 228 E N 0.796 121.066 120.200 0.116 0.000 2.442 228 E HA 0.124 4.483 4.350 0.016 0.000 0.195 228 E C 0.782 177.435 176.600 0.089 0.000 1.030 228 E CA 0.041 56.511 56.400 0.117 0.000 0.869 228 E CB 0.189 29.978 29.700 0.149 0.000 0.857 228 E HN 0.357 nan 8.360 nan 0.000 0.505 229 L N 2.371 123.568 121.223 -0.043 0.000 2.467 229 L HA 0.103 4.453 4.340 0.016 0.000 0.270 229 L C -1.965 174.680 176.870 -0.376 0.000 1.205 229 L CA -1.709 52.890 54.840 -0.401 0.000 0.828 229 L CB -0.277 41.518 42.059 -0.441 0.000 1.101 229 L HN -0.188 nan 8.230 nan 0.000 0.479 230 P HA -0.034 nan 4.420 nan 0.000 0.267 230 P C -0.957 176.270 177.300 -0.122 0.000 1.201 230 P CA -0.138 62.797 63.100 -0.276 0.000 0.775 230 P CB 0.237 31.780 31.700 -0.263 0.000 0.854 231 K N 2.643 123.006 120.400 -0.062 0.000 2.414 231 K HA 0.010 4.340 4.320 0.016 0.000 0.272 231 K C 0.924 177.509 176.600 -0.024 0.000 0.993 231 K CA 0.184 56.454 56.287 -0.028 0.000 0.964 231 K CB -0.153 32.339 32.500 -0.012 0.000 0.925 231 K HN 0.485 nan 8.250 nan 0.000 0.487 232 K N -0.706 119.689 120.400 -0.009 0.000 3.472 232 K HA -0.230 4.100 4.320 0.016 0.000 0.315 232 K C 0.337 176.923 176.600 -0.024 0.000 1.320 232 K CA 0.895 57.174 56.287 -0.014 0.000 0.962 232 K CB -1.415 31.069 32.500 -0.027 0.000 1.251 232 K HN 0.748 nan 8.250 nan 0.000 0.443 233 H N 2.235 121.223 119.070 -0.136 0.000 3.001 233 H HA 0.003 4.568 4.556 0.015 0.000 0.334 233 H C -1.535 173.699 175.328 -0.158 0.000 1.034 233 H CA -0.786 55.150 56.048 -0.187 0.000 1.420 233 H CB 1.119 30.699 29.762 -0.304 0.000 1.405 233 H HN -0.111 nan 8.280 nan 0.000 0.593 234 P HA -0.115 nan 4.420 nan 0.000 0.219 234 P C 0.589 177.753 177.300 -0.225 0.000 1.146 234 P CA 1.285 64.317 63.100 -0.113 0.000 0.808 234 P CB 0.360 31.932 31.700 -0.214 0.000 0.779 235 N N -1.190 117.444 118.700 -0.109 0.000 2.398 235 N HA 0.067 4.816 4.740 0.016 0.000 0.188 235 N C 1.618 176.806 175.510 -0.535 0.000 1.122 235 N CA 0.044 52.745 53.050 -0.583 0.000 0.866 235 N CB -0.283 37.559 38.487 -1.074 0.000 0.970 235 N HN 0.043 nan 8.380 nan 0.000 0.462 236 R N -0.228 120.133 120.500 -0.232 0.000 2.083 236 R HA -0.195 4.154 4.340 0.016 0.000 0.237 236 R C 1.874 178.136 176.300 -0.063 0.000 1.137 236 R CA 1.873 57.903 56.100 -0.116 0.000 0.951 236 R CB -0.446 29.840 30.300 -0.023 0.000 0.851 236 R HN 0.606 nan 8.270 nan 0.000 0.434 237 H N -0.788 118.235 119.070 -0.079 0.000 2.357 237 H HA 0.008 4.573 4.556 0.015 0.000 0.301 237 H C 1.833 177.145 175.328 -0.027 0.000 1.082 237 H CA 1.269 57.292 56.048 -0.042 0.000 1.342 237 H CB -0.599 29.141 29.762 -0.037 0.000 1.389 237 H HN -0.096 nan 8.280 nan 0.000 0.511 238 V N 0.131 119.750 119.914 -0.492 0.000 2.261 238 V HA -0.241 3.889 4.120 0.016 0.000 0.246 238 V C 2.174 178.284 176.094 0.028 0.000 1.047 238 V CA 1.804 63.923 62.300 -0.302 0.000 1.015 238 V CB -0.687 30.864 31.823 -0.454 0.000 0.642 238 V HN 0.507 nan 8.190 nan 0.000 0.446 239 W N 0.751 121.982 121.300 -0.115 0.000 2.388 239 W HA -0.052 4.617 4.660 0.015 0.000 0.294 239 W C 2.509 178.951 176.519 -0.128 0.000 1.212 239 W CA 1.281 58.571 57.345 -0.092 0.000 1.271 239 W CB -0.811 28.578 29.460 -0.119 0.000 1.126 239 W HN 0.283 nan 8.180 nan 0.000 0.535 240 K N 0.878 121.304 120.400 0.044 0.000 2.032 240 K HA -0.235 4.095 4.320 0.016 0.000 0.209 240 K C 1.954 178.580 176.600 0.042 0.000 1.048 240 K CA 1.833 58.088 56.287 -0.052 0.000 0.927 240 K CB -0.747 31.715 32.500 -0.063 0.000 0.712 240 K HN -0.000 nan 8.250 nan 0.000 0.441 241 N N -0.452 118.295 118.700 0.078 0.000 2.104 241 N HA -0.146 4.603 4.740 0.016 0.000 0.190 241 N C 1.304 176.867 175.510 0.089 0.000 1.024 241 N CA 1.931 55.034 53.050 0.089 0.000 0.853 241 N CB -0.116 38.435 38.487 0.107 0.000 1.008 241 N HN 0.251 nan 8.380 nan 0.000 0.424 242 T N 1.809 116.437 114.554 0.122 0.000 2.708 242 T HA -0.139 4.220 4.350 0.016 0.000 0.266 242 T C 1.929 176.668 174.700 0.065 0.000 1.037 242 T CA 0.888 63.073 62.100 0.142 0.000 1.146 242 T CB -0.330 68.686 68.868 0.246 0.000 0.865 242 T HN 0.161 nan 8.240 nan 0.000 0.435 243 L N 1.177 122.424 121.223 0.039 0.000 2.017 243 L HA -0.097 4.252 4.340 0.016 0.000 0.208 243 L C 2.494 179.335 176.870 -0.048 0.000 1.073 243 L CA 1.749 56.573 54.840 -0.027 0.000 0.745 243 L CB -0.776 41.267 42.059 -0.027 0.000 0.894 243 L HN 0.258 nan 8.230 nan 0.000 0.432 244 Q N -0.534 119.265 119.800 -0.001 0.000 2.045 244 Q HA -0.253 4.096 4.340 0.016 0.000 0.206 244 Q C 1.867 177.866 176.000 -0.000 0.000 0.991 244 Q CA 2.038 57.845 55.803 0.007 0.000 0.851 244 Q CB -0.334 28.441 28.738 0.061 0.000 0.911 244 Q HN 0.567 nan 8.270 nan 0.000 0.418 245 D N 0.080 120.489 120.400 0.015 0.000 2.144 245 D HA -0.121 4.528 4.640 0.016 0.000 0.200 245 D C 1.863 178.139 176.300 -0.040 0.000 0.978 245 D CA 1.146 55.153 54.000 0.012 0.000 0.833 245 D CB -0.151 40.674 40.800 0.043 0.000 0.961 245 D HN 0.261 nan 8.370 nan 0.000 0.470 246 M N -0.023 119.521 119.600 -0.094 0.000 2.117 246 M HA -0.127 4.363 4.480 0.016 0.000 0.262 246 M C 1.899 178.050 176.300 -0.249 0.000 1.065 246 M CA 0.909 56.078 55.300 -0.219 0.000 1.114 246 M CB -0.014 32.377 32.600 -0.347 0.000 1.361 246 M HN 0.005 nan 8.290 nan 0.000 0.408 247 I N 0.447 120.879 120.570 -0.230 0.000 2.315 247 I HA -0.250 3.930 4.170 0.016 0.000 0.248 247 I C 2.344 178.370 176.117 -0.151 0.000 1.117 247 I CA 1.455 62.579 61.300 -0.294 0.000 1.404 247 I CB -1.211 36.534 38.000 -0.424 0.000 1.071 247 I HN 0.364 nan 8.210 nan 0.000 0.419 248 K N 1.108 121.490 120.400 -0.031 0.000 2.063 248 K HA -0.163 4.166 4.320 0.016 0.000 0.208 248 K C 2.218 178.824 176.600 0.009 0.000 1.048 248 K CA 1.947 58.284 56.287 0.083 0.000 0.928 248 K CB 0.105 32.657 32.500 0.087 0.000 0.713 248 K HN 0.157 nan 8.250 nan 0.000 0.442 249 S N 1.106 116.780 115.700 -0.045 0.000 2.356 249 S HA -0.126 4.353 4.470 0.016 0.000 0.223 249 S C 1.938 176.549 174.600 0.019 0.000 1.032 249 S CA 1.510 59.690 58.200 -0.032 0.000 1.005 249 S CB -0.302 62.856 63.200 -0.071 0.000 0.867 249 S HN 0.285 nan 8.310 nan 0.000 0.449 250 I N 1.106 121.604 120.570 -0.120 0.000 2.163 250 I HA -0.236 3.943 4.170 0.016 0.000 0.243 250 I C 2.286 178.505 176.117 0.169 0.000 1.085 250 I CA 0.881 62.067 61.300 -0.190 0.000 1.347 250 I CB -0.464 37.073 38.000 -0.771 0.000 1.044 250 I HN 0.344 nan 8.210 nan 0.000 0.408 251 C N 0.083 119.469 119.300 0.143 0.000 2.432 251 C HA -0.110 4.359 4.460 0.016 0.000 0.280 251 C C 2.844 177.933 174.990 0.165 0.000 1.353 251 C CA 0.510 59.720 59.018 0.321 0.000 1.766 251 C CB -1.307 26.620 27.740 0.311 0.000 1.924 251 C HN 0.408 nan 8.230 nan 0.000 0.509 252 R N -0.536 119.957 120.500 -0.011 0.000 2.152 252 R HA -0.123 4.227 4.340 0.016 0.000 0.232 252 R C 0.969 177.060 176.300 -0.348 0.000 1.117 252 R CA 1.426 57.375 56.100 -0.251 0.000 0.981 252 R CB -0.131 29.885 30.300 -0.474 0.000 0.870 252 R HN 0.631 nan 8.270 nan 0.000 0.451 253 Y N -0.112 120.269 120.300 0.136 0.000 2.468 253 Y HA 0.146 4.701 4.550 0.009 0.000 0.268 253 Y C 0.494 176.429 175.900 0.058 0.000 1.177 253 Y CA -0.267 57.923 58.100 0.150 0.000 1.265 253 Y CB -0.034 38.549 38.460 0.205 0.000 1.103 253 Y HN 0.073 nan 8.280 nan 0.000 0.522 254 Q N 1.714 121.502 119.800 -0.021 0.000 2.364 254 Q HA -0.030 4.319 4.340 0.016 0.000 0.267 254 Q C -0.529 175.246 176.000 -0.376 0.000 0.999 254 Q CA -0.302 55.087 55.803 -0.690 0.000 0.886 254 Q CB 0.615 28.976 28.738 -0.629 0.000 1.243 254 Q HN 0.237 nan 8.270 nan 0.000 0.415 255 D N 2.261 122.397 120.400 -0.440 0.000 2.371 255 D HA -0.037 4.613 4.640 0.016 0.000 0.256 255 D C 0.919 177.116 176.300 -0.172 0.000 1.193 255 D CA 0.228 54.120 54.000 -0.180 0.000 0.881 255 D CB 0.888 41.531 40.800 -0.262 0.000 1.143 255 D HN 0.630 nan 8.370 nan 0.000 0.473 256 K N 3.573 123.924 120.400 -0.082 0.000 2.097 256 K HA -0.193 4.136 4.320 0.016 0.000 0.205 256 K C 1.531 178.090 176.600 -0.067 0.000 1.050 256 K CA 1.176 57.418 56.287 -0.076 0.000 0.938 256 K CB 0.036 32.510 32.500 -0.043 0.000 0.718 256 K HN 0.588 nan 8.250 nan 0.000 0.442 257 E N 0.498 120.663 120.200 -0.058 0.000 2.046 257 E HA -0.137 4.223 4.350 0.016 0.000 0.190 257 E C 1.514 178.070 176.600 -0.073 0.000 0.982 257 E CA 1.795 58.165 56.400 -0.050 0.000 0.800 257 E CB 0.064 29.738 29.700 -0.043 0.000 0.756 257 E HN 0.555 nan 8.360 nan 0.000 0.449 258 T N -4.004 110.456 114.554 -0.157 0.000 3.037 258 T HA 0.314 4.673 4.350 0.016 0.000 0.251 258 T C 1.503 176.139 174.700 -0.107 0.000 1.079 258 T CA 0.509 62.506 62.100 -0.171 0.000 1.067 258 T CB 0.714 69.350 68.868 -0.386 0.000 0.948 258 T HN 0.362 nan 8.240 nan 0.000 0.496 259 G N 1.219 109.899 108.800 -0.200 0.000 2.179 259 G HA2 -0.204 3.765 3.960 0.016 0.000 0.260 259 G HA3 -0.204 3.765 3.960 0.016 0.000 0.260 259 G C -0.048 174.569 174.900 -0.471 0.000 0.977 259 G CA 0.403 45.345 45.100 -0.263 0.000 0.641 259 G HN 0.611 nan 8.290 nan 0.000 0.533 260 L N -1.293 119.665 121.223 -0.442 0.000 2.421 260 L HA 0.785 5.134 4.340 0.016 0.000 0.267 260 L C 0.576 177.124 176.870 -0.537 0.000 1.036 260 L CA -1.472 53.149 54.840 -0.364 0.000 0.829 260 L CB 0.869 42.843 42.059 -0.143 0.000 1.437 260 L HN 0.117 nan 8.230 nan 0.000 0.488 261 W N -1.031 120.185 121.300 -0.140 0.000 2.799 261 W HA 0.410 5.077 4.660 0.013 0.000 0.349 261 W C -0.957 175.403 176.519 -0.266 0.000 1.100 261 W CA -0.646 56.634 57.345 -0.108 0.000 1.174 261 W CB 1.479 31.023 29.460 0.141 0.000 1.427 261 W HN 0.223 nan 8.180 nan 0.000 0.547 262 Y N 0.897 121.290 120.300 0.155 0.000 2.299 262 Y HA -0.048 4.514 4.550 0.021 0.000 0.326 262 Y C 1.636 177.430 175.900 -0.177 0.000 1.164 262 Y CA 0.134 58.211 58.100 -0.039 0.000 1.234 262 Y CB 0.968 39.414 38.460 -0.022 0.000 1.219 262 Y HN 0.422 nan 8.280 nan 0.000 0.497 263 Q N 1.621 121.243 119.800 -0.297 0.000 2.103 263 Q HA -0.178 4.172 4.340 0.016 0.000 0.213 263 Q C -0.267 175.613 176.000 -0.201 0.000 1.008 263 Q CA 1.915 57.432 55.803 -0.476 0.000 0.879 263 Q CB -0.123 27.918 28.738 -1.163 0.000 0.946 263 Q HN 0.491 nan 8.270 nan 0.000 0.413 264 I N 1.205 121.699 120.570 -0.126 0.000 2.328 264 I HA 0.067 4.247 4.170 0.016 0.000 0.287 264 I C 0.925 177.069 176.117 0.045 0.000 1.012 264 I CA -0.396 60.890 61.300 -0.024 0.000 1.195 264 I CB 1.017 39.052 38.000 0.059 0.000 1.350 264 I HN 0.039 nan 8.210 nan 0.000 0.464 265 V N 5.257 125.187 119.914 0.027 0.000 2.392 265 V HA -0.218 3.912 4.120 0.016 0.000 0.249 265 V C 1.719 177.754 176.094 -0.099 0.000 1.059 265 V CA 2.147 64.463 62.300 0.027 0.000 1.051 265 V CB -0.526 31.248 31.823 -0.081 0.000 0.658 265 V HN 0.812 nan 8.190 nan 0.000 0.455 266 D N -0.757 119.519 120.400 -0.207 0.000 2.340 266 D HA -0.013 4.636 4.640 0.016 0.000 0.217 266 D C 0.943 177.203 176.300 -0.066 0.000 1.081 266 D CA 0.133 53.899 54.000 -0.389 0.000 0.842 266 D CB -0.042 40.503 40.800 -0.424 0.000 0.934 266 D HN 0.373 nan 8.370 nan 0.000 0.511 267 K N 0.445 120.818 120.400 -0.045 0.000 3.045 267 K HA 0.304 4.634 4.320 0.016 0.000 0.211 267 K C 1.260 177.728 176.600 -0.220 0.000 1.141 267 K CA -0.269 55.985 56.287 -0.055 0.000 1.036 267 K CB 1.154 33.681 32.500 0.045 0.000 0.851 267 K HN 0.051 nan 8.250 nan 0.000 0.462 268 G N 0.754 109.274 108.800 -0.467 0.000 2.559 268 G HA2 -0.193 3.777 3.960 0.016 0.000 0.216 268 G HA3 -0.193 3.777 3.960 0.016 0.000 0.216 268 G C 0.824 175.323 174.900 -0.668 0.000 1.126 268 G CA 0.583 44.902 45.100 -1.302 0.000 0.778 268 G HN 0.217 nan 8.290 nan 0.000 0.543 269 D N 0.009 120.242 120.400 -0.280 0.000 2.317 269 D HA 0.029 4.678 4.640 0.016 0.000 0.211 269 D C 1.306 177.560 176.300 -0.077 0.000 0.966 269 D CA 0.108 54.031 54.000 -0.128 0.000 0.876 269 D CB 0.098 40.861 40.800 -0.061 0.000 0.927 269 D HN 0.151 nan 8.370 nan 0.000 0.519 270 R N 0.996 121.452 120.500 -0.074 0.000 2.449 270 R HA 0.040 4.389 4.340 0.016 0.000 0.296 270 R C 1.493 177.834 176.300 0.068 0.000 1.047 270 R CA 0.098 56.209 56.100 0.018 0.000 1.018 270 R CB 0.856 31.207 30.300 0.084 0.000 0.962 270 R HN 0.070 nan 8.270 nan 0.000 0.428 271 S N 1.452 117.203 115.700 0.084 0.000 2.442 271 S HA -0.138 4.342 4.470 0.016 0.000 0.236 271 S C 0.966 175.663 174.600 0.162 0.000 1.007 271 S CA 1.405 59.669 58.200 0.106 0.000 0.965 271 S CB 0.017 63.266 63.200 0.082 0.000 0.773 271 S HN 0.701 nan 8.310 nan 0.000 0.504 272 D N 0.138 120.661 120.400 0.206 0.000 2.349 272 D HA 0.182 4.831 4.640 0.016 0.000 0.214 272 D C 0.456 176.963 176.300 0.345 0.000 1.063 272 D CA -0.301 53.854 54.000 0.258 0.000 0.847 272 D CB -0.676 40.277 40.800 0.254 0.000 0.933 272 D HN 0.271 nan 8.370 nan 0.000 0.513 273 N N 0.970 119.841 118.700 0.286 0.000 2.408 273 N HA 0.272 5.021 4.740 0.016 0.000 0.260 273 N C -0.546 175.201 175.510 0.395 0.000 1.242 273 N CA -0.331 52.837 53.050 0.197 0.000 0.959 273 N CB 0.623 39.154 38.487 0.073 0.000 1.201 273 N HN 0.241 nan 8.380 nan 0.000 0.511 274 W N 0.623 122.099 121.300 0.293 0.000 3.146 274 W HA 0.371 5.041 4.660 0.017 0.000 0.319 274 W C -1.581 175.050 176.519 0.186 0.000 1.258 274 W CA -0.751 56.742 57.345 0.246 0.000 1.189 274 W CB 0.095 29.622 29.460 0.112 0.000 1.412 274 W HN 0.140 nan 8.180 nan 0.000 0.567 275 L N 2.714 124.042 121.223 0.175 0.000 2.410 275 L HA 0.208 4.558 4.340 0.016 0.000 0.273 275 L C 0.635 177.580 176.870 0.125 0.000 1.144 275 L CA 0.570 55.338 54.840 -0.120 0.000 0.863 275 L CB 0.474 42.393 42.059 -0.233 0.000 1.140 275 L HN 0.287 nan 8.230 nan 0.000 0.463 276 E N 1.819 122.017 120.200 -0.004 0.000 2.199 276 E HA 0.266 4.626 4.350 0.016 0.000 0.269 276 E C -0.158 176.452 176.600 0.016 0.000 0.899 276 E CA -0.271 56.179 56.400 0.082 0.000 0.772 276 E CB 2.084 31.704 29.700 -0.134 0.000 1.155 276 E HN 0.564 nan 8.360 nan 0.000 0.408 277 S N 1.781 117.520 115.700 0.066 0.000 2.406 277 S HA -0.117 4.363 4.470 0.016 0.000 0.224 277 S C 1.777 176.351 174.600 -0.043 0.000 1.030 277 S CA 1.206 59.430 58.200 0.040 0.000 0.958 277 S CB 0.003 63.249 63.200 0.078 0.000 0.811 277 S HN 0.675 nan 8.310 nan 0.000 0.489 278 S N 1.973 117.621 115.700 -0.088 0.000 2.368 278 S HA -0.008 4.472 4.470 0.016 0.000 0.224 278 S C 2.159 176.480 174.600 -0.465 0.000 1.029 278 S CA 1.165 59.243 58.200 -0.202 0.000 0.988 278 S CB -1.232 61.880 63.200 -0.146 0.000 0.838 278 S HN 0.471 nan 8.310 nan 0.000 0.462 279 G N 1.316 109.763 108.800 -0.589 0.000 2.440 279 G HA2 -0.161 3.809 3.960 0.016 0.000 0.218 279 G HA3 -0.161 3.809 3.960 0.016 0.000 0.218 279 G C 1.626 175.873 174.900 -1.089 0.000 1.154 279 G CA 1.088 45.612 45.100 -0.960 0.000 0.767 279 G HN 0.575 nan 8.290 nan 0.000 0.552 280 S N -0.357 115.034 115.700 -0.516 0.000 2.368 280 S HA -0.173 4.307 4.470 0.016 0.000 0.225 280 S C 2.437 176.934 174.600 -0.172 0.000 1.030 280 S CA 1.299 59.413 58.200 -0.143 0.000 0.999 280 S CB -0.502 62.805 63.200 0.178 0.000 0.844 280 S HN 0.533 nan 8.310 nan 0.000 0.459 281 C N 1.246 120.440 119.300 -0.176 0.000 2.440 281 C HA 0.075 4.544 4.460 0.016 0.000 0.278 281 C C 2.452 177.318 174.990 -0.208 0.000 1.295 281 C CA 0.331 59.273 59.018 -0.127 0.000 1.738 281 C CB -1.492 26.215 27.740 -0.056 0.000 1.987 281 C HN 0.525 nan 8.230 nan 0.000 0.492 282 L N -0.600 120.370 121.223 -0.421 0.000 2.093 282 L HA -0.143 4.206 4.340 0.016 0.000 0.208 282 L C 2.540 179.267 176.870 -0.238 0.000 1.085 282 L CA 1.478 56.071 54.840 -0.413 0.000 0.755 282 L CB -0.658 40.976 42.059 -0.708 0.000 0.904 282 L HN 0.308 nan 8.230 nan 0.000 0.435 283 Y N -0.580 119.480 120.300 -0.401 0.000 2.200 283 Y HA -0.171 4.388 4.550 0.016 0.000 0.290 283 Y C 2.571 178.288 175.900 -0.304 0.000 1.137 283 Y CA 0.734 58.528 58.100 -0.510 0.000 1.163 283 Y CB -0.839 36.985 38.460 -1.060 0.000 0.988 283 Y HN 0.127 nan 8.280 nan 0.000 0.518 284 M N -1.699 117.875 119.600 -0.042 0.000 2.117 284 M HA -0.254 4.236 4.480 0.016 0.000 0.262 284 M C 2.112 178.398 176.300 -0.023 0.000 1.065 284 M CA 1.975 57.285 55.300 0.015 0.000 1.114 284 M CB -0.745 31.881 32.600 0.043 0.000 1.361 284 M HN 0.269 nan 8.290 nan 0.000 0.408 285 Y N 0.990 121.218 120.300 -0.121 0.000 2.097 285 Y HA -0.287 4.272 4.550 0.015 0.000 0.282 285 Y C 2.409 178.258 175.900 -0.086 0.000 1.152 285 Y CA 2.026 60.062 58.100 -0.107 0.000 1.136 285 Y CB -0.444 37.947 38.460 -0.116 0.000 0.975 285 Y HN 0.172 nan 8.280 nan 0.000 0.498 286 A N -0.034 122.793 122.820 0.012 0.000 1.969 286 A HA -0.111 4.218 4.320 0.016 0.000 0.218 286 A C 2.262 179.748 177.584 -0.163 0.000 1.169 286 A CA 1.737 53.739 52.037 -0.059 0.000 0.635 286 A CB -1.025 17.974 19.000 -0.001 0.000 0.810 286 A HN 0.606 nan 8.150 nan 0.000 0.445 287 I N -0.472 120.002 120.570 -0.161 0.000 2.233 287 I HA -0.212 3.967 4.170 0.016 0.000 0.243 287 I C 2.977 179.000 176.117 -0.157 0.000 1.093 287 I CA 0.948 62.141 61.300 -0.179 0.000 1.380 287 I CB -0.327 37.599 38.000 -0.124 0.000 1.067 287 I HN 0.333 nan 8.210 nan 0.000 0.413 288 A N 0.905 123.622 122.820 -0.170 0.000 1.908 288 A HA -0.287 4.042 4.320 0.016 0.000 0.218 288 A C 2.273 179.704 177.584 -0.256 0.000 1.181 288 A CA 2.236 54.160 52.037 -0.188 0.000 0.627 288 A CB -0.514 18.363 19.000 -0.205 0.000 0.818 288 A HN 0.295 nan 8.150 nan 0.000 0.445 289 K N -0.116 120.045 120.400 -0.399 0.000 2.057 289 K HA -0.041 4.289 4.320 0.016 0.000 0.207 289 K C 1.899 178.352 176.600 -0.245 0.000 1.049 289 K CA 1.826 57.881 56.287 -0.387 0.000 0.931 289 K CB -0.913 31.231 32.500 -0.593 0.000 0.714 289 K HN 0.297 nan 8.250 nan 0.000 0.440 290 G N 0.652 109.355 108.800 -0.162 0.000 2.418 290 G HA2 -0.190 3.779 3.960 0.016 0.000 0.217 290 G HA3 -0.190 3.779 3.960 0.016 0.000 0.217 290 G C 1.575 176.375 174.900 -0.167 0.000 1.158 290 G CA 1.108 46.164 45.100 -0.074 0.000 0.771 290 G HN 0.330 nan 8.290 nan 0.000 0.545 291 I N 0.908 121.398 120.570 -0.134 0.000 2.202 291 I HA -0.141 4.038 4.170 0.016 0.000 0.242 291 I C 2.483 178.512 176.117 -0.148 0.000 1.091 291 I CA 0.764 62.008 61.300 -0.094 0.000 1.368 291 I CB -0.238 37.739 38.000 -0.039 0.000 1.058 291 I HN 0.034 nan 8.210 nan 0.000 0.410 292 N N 1.017 119.612 118.700 -0.176 0.000 2.149 292 N HA -0.165 4.585 4.740 0.016 0.000 0.188 292 N C 1.510 176.876 175.510 -0.239 0.000 1.019 292 N CA 1.208 54.152 53.050 -0.176 0.000 0.857 292 N CB -0.191 38.194 38.487 -0.170 0.000 0.997 292 N HN 0.272 nan 8.380 nan 0.000 0.426 293 K N -0.433 119.723 120.400 -0.407 0.000 2.404 293 K HA 0.190 4.520 4.320 0.016 0.000 0.194 293 K C 0.918 177.149 176.600 -0.615 0.000 1.023 293 K CA 0.332 56.257 56.287 -0.604 0.000 1.094 293 K CB 0.241 32.071 32.500 -1.116 0.000 0.841 293 K HN 0.280 nan 8.250 nan 0.000 0.523 294 G N 1.298 109.863 108.800 -0.391 0.000 2.159 294 G HA2 -0.303 3.667 3.960 0.016 0.000 0.256 294 G HA3 -0.303 3.667 3.960 0.016 0.000 0.256 294 G C 0.555 175.425 174.900 -0.051 0.000 0.977 294 G CA 0.339 45.329 45.100 -0.183 0.000 0.652 294 G HN 0.244 nan 8.290 nan 0.000 0.531 295 Y N -0.262 120.043 120.300 0.008 0.000 2.457 295 Y HA 0.448 5.008 4.550 0.015 0.000 0.292 295 Y C 1.784 177.695 175.900 0.018 0.000 1.125 295 Y CA 0.220 58.330 58.100 0.017 0.000 1.254 295 Y CB -0.006 38.459 38.460 0.008 0.000 1.012 295 Y HN 0.315 nan 8.280 nan 0.000 0.555 296 L N 0.164 121.459 121.223 0.121 0.000 2.362 296 L HA 0.281 4.631 4.340 0.016 0.000 0.271 296 L C -0.051 176.914 176.870 0.159 0.000 1.002 296 L CA -1.061 53.850 54.840 0.119 0.000 0.818 296 L CB 1.674 43.735 42.059 0.003 0.000 1.298 296 L HN -0.068 nan 8.230 nan 0.000 0.420 297 D N 1.984 122.529 120.400 0.241 0.000 2.488 297 D HA -0.024 4.626 4.640 0.016 0.000 0.238 297 D C 0.927 177.321 176.300 0.157 0.000 1.138 297 D CA 0.153 54.245 54.000 0.154 0.000 0.873 297 D CB 1.126 41.979 40.800 0.090 0.000 1.183 297 D HN 0.476 nan 8.370 nan 0.000 0.458 298 R N 2.705 123.246 120.500 0.068 0.000 2.241 298 R HA -0.117 4.233 4.340 0.016 0.000 0.224 298 R C 1.786 178.109 176.300 0.038 0.000 1.101 298 R CA 0.945 57.074 56.100 0.049 0.000 0.995 298 R CB -0.114 30.193 30.300 0.012 0.000 0.870 298 R HN 0.453 nan 8.270 nan 0.000 0.463 299 A N 0.118 122.931 122.820 -0.012 0.000 2.172 299 A HA -0.140 4.190 4.320 0.016 0.000 0.216 299 A C 1.227 178.756 177.584 -0.093 0.000 1.154 299 A CA 0.771 52.763 52.037 -0.076 0.000 0.701 299 A CB -0.435 18.479 19.000 -0.143 0.000 0.789 299 A HN 0.283 nan 8.150 nan 0.000 0.465 300 Y N 0.300 120.603 120.300 0.005 0.000 2.639 300 Y HA -0.142 4.417 4.550 0.014 0.000 0.297 300 Y C 2.230 178.144 175.900 0.023 0.000 1.151 300 Y CA 1.187 59.296 58.100 0.016 0.000 1.335 300 Y CB -0.205 38.262 38.460 0.012 0.000 0.994 300 Y HN 0.622 nan 8.280 nan 0.000 0.548 301 E N -0.353 119.927 120.200 0.134 0.000 2.160 301 E HA -0.201 4.159 4.350 0.016 0.000 0.195 301 E C 1.574 178.227 176.600 0.089 0.000 0.991 301 E CA 1.725 58.180 56.400 0.092 0.000 0.810 301 E CB -0.002 29.727 29.700 0.049 0.000 0.742 301 E HN 0.369 nan 8.360 nan 0.000 0.466 302 T N 0.150 114.742 114.554 0.063 0.000 2.777 302 T HA -0.114 4.245 4.350 0.016 0.000 0.266 302 T C 1.856 176.606 174.700 0.084 0.000 1.040 302 T CA 1.693 63.826 62.100 0.055 0.000 1.141 302 T CB -0.482 68.395 68.868 0.015 0.000 0.868 302 T HN 0.241 nan 8.240 nan 0.000 0.444 303 T N 2.563 117.184 114.554 0.112 0.000 2.665 303 T HA -0.103 4.257 4.350 0.016 0.000 0.268 303 T C 1.885 176.703 174.700 0.196 0.000 1.035 303 T CA 1.117 63.314 62.100 0.161 0.000 1.151 303 T CB -0.508 68.527 68.868 0.278 0.000 0.862 303 T HN 0.129 nan 8.240 nan 0.000 0.438 304 L N 0.852 122.195 121.223 0.200 0.000 2.017 304 L HA 0.052 4.401 4.340 0.016 0.000 0.208 304 L C 2.157 179.139 176.870 0.186 0.000 1.073 304 L CA 1.649 56.600 54.840 0.186 0.000 0.745 304 L CB -0.704 41.429 42.059 0.123 0.000 0.894 304 L HN 0.255 nan 8.230 nan 0.000 0.432 305 L N -0.475 120.851 121.223 0.173 0.000 2.201 305 L HA -0.182 4.168 4.340 0.016 0.000 0.212 305 L C 2.610 179.607 176.870 0.211 0.000 1.105 305 L CA 1.325 56.304 54.840 0.233 0.000 0.775 305 L CB -0.627 41.545 42.059 0.190 0.000 0.913 305 L HN 0.374 nan 8.230 nan 0.000 0.440 306 K N 0.761 121.242 120.400 0.136 0.000 2.057 306 K HA -0.154 4.176 4.320 0.016 0.000 0.206 306 K C 2.170 178.818 176.600 0.080 0.000 1.050 306 K CA 1.205 57.541 56.287 0.080 0.000 0.935 306 K CB -0.023 32.496 32.500 0.032 0.000 0.715 306 K HN 0.226 nan 8.250 nan 0.000 0.439 307 A N 0.793 123.683 122.820 0.117 0.000 1.883 307 A HA -0.218 4.111 4.320 0.016 0.000 0.217 307 A C 2.096 179.798 177.584 0.197 0.000 1.186 307 A CA 1.515 53.639 52.037 0.145 0.000 0.624 307 A CB -1.014 18.175 19.000 0.314 0.000 0.822 307 A HN 0.572 nan 8.150 nan 0.000 0.444 308 Y N 0.528 120.872 120.300 0.073 0.000 2.128 308 Y HA -0.268 4.291 4.550 0.015 0.000 0.284 308 Y C 2.560 178.482 175.900 0.037 0.000 1.154 308 Y CA 2.242 60.366 58.100 0.041 0.000 1.149 308 Y CB -0.911 37.584 38.460 0.058 0.000 0.976 308 Y HN 0.494 nan 8.280 nan 0.000 0.505 309 Q N -0.366 119.425 119.800 -0.016 0.000 2.050 309 Q HA -0.082 4.267 4.340 0.016 0.000 0.202 309 Q C 2.456 178.401 176.000 -0.092 0.000 0.980 309 Q CA 2.300 58.023 55.803 -0.133 0.000 0.840 309 Q CB -0.893 27.831 28.738 -0.023 0.000 0.898 309 Q HN 0.524 nan 8.270 nan 0.000 0.424 310 G N 0.488 109.301 108.800 0.021 0.000 2.403 310 G HA2 -0.214 3.756 3.960 0.016 0.000 0.216 310 G HA3 -0.214 3.756 3.960 0.016 0.000 0.216 310 G C 1.324 176.297 174.900 0.121 0.000 1.154 310 G CA 0.724 45.915 45.100 0.151 0.000 0.784 310 G HN 0.394 nan 8.290 nan 0.000 0.538 311 L N 0.897 122.165 121.223 0.076 0.000 1.990 311 L HA -0.087 4.263 4.340 0.016 0.000 0.213 311 L C 2.529 179.418 176.870 0.031 0.000 1.072 311 L CA 1.628 56.526 54.840 0.097 0.000 0.755 311 L CB -0.347 41.803 42.059 0.152 0.000 0.889 311 L HN 0.106 nan 8.230 nan 0.000 0.432 312 I N -0.490 120.019 120.570 -0.102 0.000 2.252 312 I HA -0.259 3.921 4.170 0.016 0.000 0.245 312 I C 2.544 178.555 176.117 -0.177 0.000 1.102 312 I CA 1.669 62.849 61.300 -0.200 0.000 1.385 312 I CB -1.298 36.435 38.000 -0.445 0.000 1.064 312 I HN 0.588 nan 8.210 nan 0.000 0.414 313 Q N 0.041 119.711 119.800 -0.217 0.000 2.083 313 Q HA -0.181 4.168 4.340 0.016 0.000 0.198 313 Q C 2.090 177.878 176.000 -0.354 0.000 0.969 313 Q CA 1.382 56.992 55.803 -0.322 0.000 0.838 313 Q CB 0.058 28.508 28.738 -0.480 0.000 0.900 313 Q HN 0.520 nan 8.270 nan 0.000 0.436 314 H N -0.943 118.093 119.070 -0.056 0.000 2.582 314 H HA 0.180 4.746 4.556 0.017 0.000 0.269 314 H C 0.938 176.234 175.328 -0.053 0.000 0.962 314 H CA 0.574 56.594 56.048 -0.047 0.000 1.230 314 H CB 0.833 30.572 29.762 -0.039 0.000 1.445 314 H HN 0.116 nan 8.280 nan 0.000 0.528 315 K N 1.060 121.484 120.400 0.039 0.000 2.402 315 K HA 0.122 4.451 4.320 0.016 0.000 0.204 315 K C 0.683 177.211 176.600 -0.120 0.000 1.056 315 K CA 0.161 56.442 56.287 -0.009 0.000 1.069 315 K CB 1.432 33.955 32.500 0.039 0.000 0.888 315 K HN 0.278 nan 8.250 nan 0.000 0.546 316 T N -0.887 113.566 114.554 -0.169 0.000 2.916 316 T HA 0.655 5.014 4.350 0.016 0.000 0.292 316 T C -0.639 173.877 174.700 -0.307 0.000 1.064 316 T CA -0.628 61.255 62.100 -0.363 0.000 1.011 316 T CB 2.796 71.401 68.868 -0.438 0.000 1.152 316 T HN 0.168 nan 8.240 nan 0.000 0.510 317 E N -0.081 119.850 120.200 -0.448 0.000 2.422 317 E HA 0.462 4.822 4.350 0.016 0.000 0.280 317 E C -1.708 174.755 176.600 -0.230 0.000 1.091 317 E CA -1.082 55.177 56.400 -0.235 0.000 0.849 317 E CB 1.218 30.824 29.700 -0.156 0.000 1.353 317 E HN 0.536 nan 8.360 nan 0.000 0.449 318 T N 1.510 116.042 114.554 -0.036 0.000 2.794 318 T HA 0.404 4.763 4.350 0.016 0.000 0.280 318 T C -0.025 174.670 174.700 -0.008 0.000 0.987 318 T CA -0.345 61.773 62.100 0.030 0.000 0.993 318 T CB 1.258 70.205 68.868 0.132 0.000 0.939 318 T HN 0.564 nan 8.240 nan 0.000 0.449 319 S N 1.905 117.594 115.700 -0.018 0.000 2.600 319 S HA 0.134 4.614 4.470 0.016 0.000 0.265 319 S C 1.397 175.993 174.600 -0.008 0.000 1.325 319 S CA -0.489 57.695 58.200 -0.026 0.000 1.002 319 S CB 0.767 63.945 63.200 -0.036 0.000 0.921 319 S HN 0.812 nan 8.310 nan 0.000 0.554 320 E N 0.810 121.003 120.200 -0.013 0.000 2.171 320 E HA -0.226 4.134 4.350 0.016 0.000 0.197 320 E C 0.644 177.243 176.600 -0.002 0.000 0.997 320 E CA 2.117 58.513 56.400 -0.006 0.000 0.810 320 E CB -0.470 29.225 29.700 -0.009 0.000 0.738 320 E HN 0.856 nan 8.360 nan 0.000 0.467 321 D N -1.559 118.837 120.400 -0.006 0.000 2.340 321 D HA 0.197 4.846 4.640 0.016 0.000 0.220 321 D C 0.925 177.229 176.300 0.006 0.000 1.039 321 D CA 0.709 54.708 54.000 -0.003 0.000 0.866 321 D CB 0.639 41.432 40.800 -0.012 0.000 0.913 321 D HN 0.341 nan 8.370 nan 0.000 0.523 322 G N 0.007 108.817 108.800 0.016 0.000 2.176 322 G HA2 -0.189 3.780 3.960 0.016 0.000 0.232 322 G HA3 -0.189 3.780 3.960 0.016 0.000 0.232 322 G C 0.455 175.387 174.900 0.054 0.000 0.986 322 G CA -0.183 44.939 45.100 0.037 0.000 0.643 322 G HN 0.569 nan 8.290 nan 0.000 0.522 323 A N 0.012 122.851 122.820 0.032 0.000 2.401 323 A HA 0.644 4.973 4.320 0.016 0.000 0.259 323 A C -0.120 177.517 177.584 0.087 0.000 1.103 323 A CA -0.187 51.874 52.037 0.041 0.000 0.789 323 A CB 0.366 19.357 19.000 -0.015 0.000 1.035 323 A HN 1.234 nan 8.150 nan 0.000 0.491 324 F N 2.867 122.797 119.950 -0.033 0.000 2.420 324 F HA 0.545 5.081 4.527 0.016 0.000 0.352 324 F C -0.415 175.327 175.800 -0.097 0.000 1.108 324 F CA -0.494 57.480 58.000 -0.044 0.000 1.162 324 F CB 0.556 39.547 39.000 -0.015 0.000 1.118 324 F HN 0.403 nan 8.300 nan 0.000 0.510 325 L N 7.131 127.940 121.223 -0.689 0.000 2.356 325 L HA 0.536 4.885 4.340 0.016 0.000 0.277 325 L C -1.060 175.409 176.870 -0.668 0.000 0.996 325 L CA -1.129 53.407 54.840 -0.506 0.000 0.822 325 L CB 1.760 43.632 42.059 -0.312 0.000 1.256 325 L HN 0.237 nan 8.230 nan 0.000 0.413 326 V N 3.417 123.046 119.914 -0.476 0.000 2.347 326 V HA 0.344 4.473 4.120 0.016 0.000 0.280 326 V C 0.155 176.128 176.094 -0.202 0.000 1.021 326 V CA -0.656 61.419 62.300 -0.375 0.000 0.847 326 V CB 1.341 32.941 31.823 -0.371 0.000 0.990 326 V HN 0.802 nan 8.190 nan 0.000 0.444 327 K N 2.336 122.645 120.400 -0.151 0.000 2.245 327 K HA 0.601 4.930 4.320 0.016 0.000 0.234 327 K C -0.301 176.281 176.600 -0.029 0.000 1.021 327 K CA -0.668 55.563 56.287 -0.094 0.000 0.898 327 K CB 0.945 33.386 32.500 -0.099 0.000 1.163 327 K HN 0.365 nan 8.250 nan 0.000 0.459 328 D N -0.168 120.221 120.400 -0.017 0.000 2.772 328 D HA -0.160 4.490 4.640 0.016 0.000 0.233 328 D C -0.818 175.572 176.300 0.150 0.000 1.143 328 D CA 0.928 54.958 54.000 0.051 0.000 0.700 328 D CB -1.308 39.552 40.800 0.100 0.000 1.076 328 D HN 0.505 nan 8.370 nan 0.000 0.430 329 I N 0.746 121.376 120.570 0.100 0.000 2.352 329 I HA 0.058 4.237 4.170 0.016 0.000 0.290 329 I C 1.369 177.626 176.117 0.235 0.000 1.036 329 I CA -0.585 60.805 61.300 0.151 0.000 1.336 329 I CB 1.233 39.289 38.000 0.093 0.000 1.407 329 I HN 0.159 nan 8.210 nan 0.000 0.497 330 C N 8.351 127.854 119.300 0.337 0.000 2.538 330 C HA 0.121 4.591 4.460 0.016 0.000 0.408 330 C C 1.104 176.322 174.990 0.381 0.000 1.421 330 C CA -0.635 58.630 59.018 0.412 0.000 1.642 330 C CB -0.895 27.141 27.740 0.493 0.000 2.553 330 C HN 0.624 nan 8.230 nan 0.000 0.604 331 V N 5.540 125.633 119.914 0.297 0.000 3.503 331 V HA 0.539 4.668 4.120 0.016 0.000 0.300 331 V C 1.175 177.481 176.094 0.352 0.000 1.099 331 V CA -0.045 62.436 62.300 0.302 0.000 1.117 331 V CB -0.442 31.496 31.823 0.192 0.000 1.122 331 V HN 1.232 nan 8.190 nan 0.000 0.476 332 G N 0.529 109.572 108.800 0.405 0.000 2.265 332 G HA2 0.430 4.399 3.960 0.016 0.000 0.240 332 G HA3 0.430 4.399 3.960 0.016 0.000 0.240 332 G C -0.087 175.015 174.900 0.336 0.000 1.270 332 G CA 0.344 45.704 45.100 0.433 0.000 0.901 332 G HN 1.070 nan 8.290 nan 0.000 0.507 333 T N 1.471 116.214 114.554 0.315 0.000 2.952 333 T HA 0.544 4.903 4.350 0.016 0.000 0.305 333 T C 0.054 174.814 174.700 0.101 0.000 1.064 333 T CA -0.425 61.731 62.100 0.093 0.000 1.008 333 T CB 1.837 70.541 68.868 -0.272 0.000 1.078 333 T HN 0.524 nan 8.240 nan 0.000 0.459 334 S N 1.167 116.929 115.700 0.104 0.000 2.758 334 S HA 0.785 5.265 4.470 0.016 0.000 0.292 334 S C 0.336 174.486 174.600 -0.751 0.000 1.131 334 S CA -0.865 57.190 58.200 -0.241 0.000 0.997 334 S CB 0.969 64.155 63.200 -0.024 0.000 1.111 334 S HN 0.970 nan 8.310 nan 0.000 0.552 335 A N 0.003 121.840 122.820 -1.637 0.000 2.511 335 A HA 0.610 4.939 4.320 0.016 0.000 0.242 335 A C 0.733 177.486 177.584 -1.386 0.000 1.069 335 A CA 0.547 51.536 52.037 -1.747 0.000 0.763 335 A CB -0.722 16.686 19.000 -2.653 0.000 1.001 335 A HN 1.112 nan 8.150 nan 0.000 0.498 336 G N 0.350 108.477 108.800 -1.122 0.000 2.450 336 G HA2 0.497 4.466 3.960 0.016 0.000 0.273 336 G HA3 0.497 4.466 3.960 0.016 0.000 0.273 336 G C -1.071 173.460 174.900 -0.616 0.000 1.221 336 G CA -0.727 43.821 45.100 -0.920 0.000 0.900 336 G HN 0.508 nan 8.290 nan 0.000 0.483 337 F N -0.606 119.214 119.950 -0.218 0.000 2.450 337 F HA 0.513 5.047 4.527 0.012 0.000 0.328 337 F C 1.400 177.324 175.800 0.208 0.000 1.068 337 F CA -0.400 57.641 58.000 0.069 0.000 1.007 337 F CB 1.403 40.452 39.000 0.081 0.000 1.251 337 F HN 0.582 nan 8.300 nan 0.000 0.492 338 Y N 1.270 121.820 120.300 0.416 0.000 2.030 338 Y HA -0.371 4.195 4.550 0.026 0.000 0.272 338 Y C 2.012 178.083 175.900 0.285 0.000 1.185 338 Y CA 2.348 60.654 58.100 0.343 0.000 1.120 338 Y CB -0.271 38.320 38.460 0.218 0.000 0.955 338 Y HN 0.571 nan 8.280 nan 0.000 0.495 339 D N -1.294 119.309 120.400 0.337 0.000 2.178 339 D HA -0.214 4.435 4.640 0.016 0.000 0.201 339 D C 1.872 178.234 176.300 0.103 0.000 0.980 339 D CA 1.559 55.672 54.000 0.187 0.000 0.842 339 D CB -0.678 40.242 40.800 0.201 0.000 0.948 339 D HN 0.589 nan 8.370 nan 0.000 0.472 340 Y N 0.299 120.589 120.300 -0.016 0.000 2.163 340 Y HA -0.265 4.293 4.550 0.014 0.000 0.288 340 Y C 1.949 177.746 175.900 -0.173 0.000 1.136 340 Y CA 1.437 59.461 58.100 -0.127 0.000 1.147 340 Y CB -0.530 37.792 38.460 -0.230 0.000 0.987 340 Y HN -0.104 nan 8.280 nan 0.000 0.509 341 Y N 0.019 120.232 120.300 -0.146 0.000 2.145 341 Y HA -0.224 4.335 4.550 0.015 0.000 0.286 341 Y C 2.770 178.547 175.900 -0.204 0.000 1.145 341 Y CA 2.180 60.088 58.100 -0.319 0.000 1.148 341 Y CB -1.199 37.108 38.460 -0.255 0.000 0.981 341 Y HN 0.158 nan 8.280 nan 0.000 0.507 342 V N -3.888 115.981 119.914 -0.075 0.000 3.141 342 V HA -0.075 4.054 4.120 0.016 0.000 0.265 342 V C 1.537 177.814 176.094 0.306 0.000 1.126 342 V CA 1.715 64.086 62.300 0.120 0.000 1.141 342 V CB -0.671 31.098 31.823 -0.090 0.000 0.743 342 V HN 0.246 nan 8.190 nan 0.000 0.492 343 S N -0.144 115.597 115.700 0.069 0.000 2.593 343 S HA 0.226 4.705 4.470 0.016 0.000 0.217 343 S C 0.800 175.383 174.600 -0.027 0.000 0.966 343 S CA -0.296 57.917 58.200 0.021 0.000 0.914 343 S CB -0.268 62.917 63.200 -0.025 0.000 0.776 343 S HN 0.515 nan 8.310 nan 0.000 0.523 344 R N 2.846 123.342 120.500 -0.006 0.000 2.623 344 R HA 0.128 4.478 4.340 0.016 0.000 0.271 344 R C 0.456 176.774 176.300 0.030 0.000 1.043 344 R CA -0.103 55.984 56.100 -0.021 0.000 1.083 344 R CB -0.140 30.186 30.300 0.043 0.000 0.974 344 R HN 0.452 nan 8.270 nan 0.000 0.436 345 E N 2.624 122.818 120.200 -0.010 0.000 2.414 345 E HA -0.059 4.300 4.350 0.016 0.000 0.263 345 E C -0.626 175.943 176.600 -0.051 0.000 1.000 345 E CA -0.001 56.368 56.400 -0.051 0.000 0.914 345 E CB 0.540 30.233 29.700 -0.012 0.000 0.948 345 E HN 0.253 nan 8.360 nan 0.000 0.444 346 R N 2.867 123.257 120.500 -0.183 0.000 2.215 346 R HA 0.267 4.616 4.340 0.016 0.000 0.336 346 R C -0.560 175.684 176.300 -0.092 0.000 0.996 346 R CA -0.468 55.523 56.100 -0.182 0.000 0.847 346 R CB 1.716 31.748 30.300 -0.447 0.000 1.127 346 R HN 0.276 nan 8.270 nan 0.000 0.465 347 S N 1.255 116.942 115.700 -0.021 0.000 2.648 347 S HA 0.472 4.951 4.470 0.016 0.000 0.305 347 S C -0.435 174.142 174.600 -0.038 0.000 1.094 347 S CA -0.523 57.661 58.200 -0.026 0.000 0.983 347 S CB 1.712 64.913 63.200 0.002 0.000 1.101 347 S HN 0.472 nan 8.310 nan 0.000 0.514 348 T N 4.007 118.525 114.554 -0.059 0.000 2.767 348 T HA 0.376 4.736 4.350 0.016 0.000 0.284 348 T C -0.091 174.555 174.700 -0.091 0.000 0.973 348 T CA -0.309 61.740 62.100 -0.086 0.000 0.996 348 T CB 0.491 69.299 68.868 -0.101 0.000 0.927 348 T HN 0.747 nan 8.240 nan 0.000 0.456 349 N N 1.633 120.267 118.700 -0.110 0.000 2.741 349 N HA -0.137 4.612 4.740 0.016 0.000 0.251 349 N C -0.719 174.718 175.510 -0.122 0.000 1.112 349 N CA 0.627 53.609 53.050 -0.114 0.000 0.750 349 N CB -1.268 37.153 38.487 -0.109 0.000 1.119 349 N HN 0.660 nan 8.380 nan 0.000 0.561 350 D N 0.059 120.373 120.400 -0.143 0.000 2.506 350 D HA 0.029 4.678 4.640 0.016 0.000 0.234 350 D C 1.770 177.852 176.300 -0.365 0.000 1.143 350 D CA -0.046 53.791 54.000 -0.271 0.000 0.871 350 D CB 0.462 41.040 40.800 -0.371 0.000 1.190 350 D HN 0.165 nan 8.370 nan 0.000 0.459 351 L N 1.959 122.925 121.223 -0.429 0.000 2.083 351 L HA -0.221 4.129 4.340 0.016 0.000 0.209 351 L C 1.992 178.777 176.870 -0.141 0.000 1.083 351 L CA 1.206 55.868 54.840 -0.297 0.000 0.752 351 L CB -0.623 41.280 42.059 -0.260 0.000 0.899 351 L HN 0.612 nan 8.230 nan 0.000 0.433 352 H N -1.442 117.593 119.070 -0.059 0.000 2.357 352 H HA -0.016 4.549 4.556 0.016 0.000 0.301 352 H C 2.193 177.595 175.328 0.123 0.000 1.082 352 H CA 0.968 57.093 56.048 0.127 0.000 1.342 352 H CB -1.180 28.715 29.762 0.222 0.000 1.389 352 H HN 0.147 nan 8.280 nan 0.000 0.511 353 G N 0.573 109.499 108.800 0.209 0.000 2.422 353 G HA2 -0.223 3.747 3.960 0.016 0.000 0.218 353 G HA3 -0.223 3.747 3.960 0.016 0.000 0.218 353 G C 1.956 176.936 174.900 0.133 0.000 1.146 353 G CA 1.214 46.396 45.100 0.138 0.000 0.769 353 G HN 0.678 nan 8.290 nan 0.000 0.547 354 A N 0.885 123.764 122.820 0.099 0.000 1.933 354 A HA 0.177 4.506 4.320 0.016 0.000 0.218 354 A C 2.696 180.481 177.584 0.334 0.000 1.175 354 A CA 2.020 54.173 52.037 0.193 0.000 0.628 354 A CB -1.015 18.059 19.000 0.122 0.000 0.814 354 A HN 0.502 nan 8.150 nan 0.000 0.444 355 G N -0.398 108.603 108.800 0.336 0.000 2.418 355 G HA2 -0.019 3.951 3.960 0.016 0.000 0.217 355 G HA3 -0.019 3.951 3.960 0.016 0.000 0.217 355 G C 1.750 176.746 174.900 0.160 0.000 1.158 355 G CA 1.481 46.742 45.100 0.267 0.000 0.771 355 G HN 0.794 nan 8.290 nan 0.000 0.545 356 A N 0.271 123.167 122.820 0.127 0.000 1.902 356 A HA 0.066 4.395 4.320 0.016 0.000 0.217 356 A C 2.168 179.787 177.584 0.058 0.000 1.181 356 A CA 1.545 53.575 52.037 -0.012 0.000 0.623 356 A CB -0.550 18.361 19.000 -0.149 0.000 0.818 356 A HN 0.393 nan 8.150 nan 0.000 0.443 357 F N 0.566 120.529 119.950 0.020 0.000 2.046 357 F HA -0.186 4.350 4.527 0.015 0.000 0.297 357 F C 2.046 177.887 175.800 0.067 0.000 1.123 357 F CA 2.045 60.081 58.000 0.060 0.000 1.199 357 F CB -0.225 38.840 39.000 0.108 0.000 0.972 357 F HN 0.178 nan 8.300 nan 0.000 0.474 358 I N 0.023 120.799 120.570 0.344 0.000 2.163 358 I HA -0.344 3.835 4.170 0.016 0.000 0.243 358 I C 2.353 178.497 176.117 0.045 0.000 1.085 358 I CA 1.360 62.770 61.300 0.184 0.000 1.347 358 I CB -0.573 37.510 38.000 0.139 0.000 1.044 358 I HN 0.211 nan 8.210 nan 0.000 0.408 359 L N 0.423 121.666 121.223 0.032 0.000 2.012 359 L HA -0.233 4.116 4.340 0.016 0.000 0.210 359 L C 2.871 179.842 176.870 0.168 0.000 1.073 359 L CA 1.460 56.321 54.840 0.035 0.000 0.748 359 L CB -0.781 41.170 42.059 -0.179 0.000 0.891 359 L HN 0.253 nan 8.230 nan 0.000 0.431 360 A N -0.258 122.615 122.820 0.088 0.000 1.892 360 A HA -0.257 4.073 4.320 0.016 0.000 0.218 360 A C 2.318 179.841 177.584 -0.102 0.000 1.188 360 A CA 1.928 53.992 52.037 0.045 0.000 0.631 360 A CB -0.442 18.505 19.000 -0.090 0.000 0.822 360 A HN 0.306 nan 8.150 nan 0.000 0.447 361 M N 0.312 119.794 119.600 -0.197 0.000 2.117 361 M HA -0.127 4.362 4.480 0.016 0.000 0.262 361 M C 2.389 178.604 176.300 -0.141 0.000 1.065 361 M CA 2.210 57.370 55.300 -0.232 0.000 1.114 361 M CB -2.098 30.383 32.600 -0.198 0.000 1.361 361 M HN 0.732 nan 8.290 nan 0.000 0.408 362 T N -2.043 112.475 114.554 -0.060 0.000 2.833 362 T HA -0.137 4.223 4.350 0.016 0.000 0.269 362 T C 1.747 176.421 174.700 -0.044 0.000 1.054 362 T CA 1.497 63.575 62.100 -0.037 0.000 1.135 362 T CB -0.188 68.685 68.868 0.009 0.000 0.869 362 T HN 0.164 nan 8.240 nan 0.000 0.466 363 E N 0.427 120.599 120.200 -0.046 0.000 2.318 363 E HA 0.206 4.565 4.350 0.016 0.000 0.193 363 E C 1.736 178.250 176.600 -0.144 0.000 0.998 363 E CA 0.005 56.332 56.400 -0.122 0.000 0.859 363 E CB -0.345 29.192 29.700 -0.271 0.000 0.812 363 E HN 0.475 nan 8.360 nan 0.000 0.492 364 L N 0.586 121.713 121.223 -0.158 0.000 2.179 364 L HA 0.026 4.375 4.340 0.016 0.000 0.208 364 L C 1.991 178.786 176.870 -0.125 0.000 1.096 364 L CA 1.523 56.254 54.840 -0.182 0.000 0.779 364 L CB -0.437 41.430 42.059 -0.319 0.000 0.922 364 L HN 0.008 nan 8.230 nan 0.000 0.443 365 E N 0.593 120.718 120.200 -0.125 0.000 2.048 365 E HA -0.214 4.145 4.350 0.016 0.000 0.202 365 E C -0.612 176.003 176.600 0.025 0.000 1.021 365 E CA 2.582 58.944 56.400 -0.062 0.000 0.825 365 E CB -1.331 28.328 29.700 -0.069 0.000 0.756 365 E HN 0.397 nan 8.360 nan 0.000 0.454 366 P HA -0.142 nan 4.420 nan 0.000 0.217 366 P C 1.455 178.762 177.300 0.012 0.000 1.150 366 P CA 1.347 64.446 63.100 -0.001 0.000 0.832 366 P CB -0.107 31.574 31.700 -0.031 0.000 0.787 367 L N -2.372 118.854 121.223 0.004 0.000 2.156 367 L HA -0.087 4.262 4.340 0.016 0.000 0.208 367 L C 2.627 179.526 176.870 0.048 0.000 1.095 367 L CA 0.962 55.807 54.840 0.008 0.000 0.770 367 L CB -0.898 41.157 42.059 -0.008 0.000 0.914 367 L HN -0.131 nan 8.230 nan 0.000 0.439 368 F N 0.846 120.754 119.950 -0.070 0.000 2.102 368 F HA -0.203 4.333 4.527 0.015 0.000 0.298 368 F C 2.636 178.426 175.800 -0.017 0.000 1.105 368 F CA 1.380 59.356 58.000 -0.040 0.000 1.239 368 F CB -0.075 38.883 39.000 -0.069 0.000 0.991 368 F HN -0.108 nan 8.300 nan 0.000 0.474 369 R N 0.362 120.937 120.500 0.126 0.000 2.096 369 R HA -0.098 4.251 4.340 0.016 0.000 0.235 369 R C 2.332 178.596 176.300 -0.061 0.000 1.127 369 R CA 1.401 57.520 56.100 0.031 0.000 0.968 369 R CB -1.740 28.599 30.300 0.066 0.000 0.861 369 R HN 0.474 nan 8.270 nan 0.000 0.440 370 S N -0.562 115.108 115.700 -0.050 0.000 2.556 370 S HA 0.340 4.819 4.470 0.016 0.000 0.216 370 S C 0.727 175.282 174.600 -0.075 0.000 0.970 370 S CA -0.084 58.083 58.200 -0.055 0.000 0.912 370 S CB 0.190 63.369 63.200 -0.035 0.000 0.790 370 S HN 0.247 nan 8.310 nan 0.000 0.504 371 A N 0.837 123.587 122.820 -0.116 0.000 2.567 371 A HA 0.496 4.826 4.320 0.016 0.000 0.240 371 A C 1.580 179.104 177.584 -0.099 0.000 1.053 371 A CA 0.466 52.436 52.037 -0.112 0.000 0.755 371 A CB -1.034 17.864 19.000 -0.170 0.000 0.978 371 A HN 1.605 nan 8.150 nan 0.000 0.507 372 G N 1.869 110.628 108.800 -0.067 0.000 2.258 372 G HA2 -0.230 3.740 3.960 0.016 0.000 0.233 372 G HA3 -0.230 3.740 3.960 0.016 0.000 0.233 372 G C 0.522 175.396 174.900 -0.045 0.000 1.006 372 G CA 0.630 45.697 45.100 -0.055 0.000 0.620 372 G HN 0.859 nan 8.290 nan 0.000 0.511 373 K N 0.000 120.373 120.400 -0.045 0.000 2.780 373 K HA 0.000 4.329 4.320 0.016 0.000 0.191 373 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 373 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 373 K HN 0.000 nan 8.250 nan 0.000 0.543