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 3c61_1_A DATA FIRST_RESID 0 DATA SEQUENCE TMSLQVDLLN NTFANPFMNA AGVMCSTTED LVAMTESASG SLVSKSCTPA DATA SEQUENCE LREGNPTPRY RALPLGSINS MGLPNNGFDF YLAYAAEQHD YGRKPLFLSM DATA SEQUENCE SGLSVRENVE MCKRLAAVAT EKGVILELNL SCPNVPGKPQ VAYDFDAMRQ DATA SEQUENCE CLTAVSEVYP HSFGVKMPPY FDFAHFDAAA EILNEFPQVQ FITCINSIGN DATA SEQUENCE GLVIDAETES VVIKPKQGFG GLGGRYVLPT ALANVNAFYR RCPGKLIFGC DATA SEQUENCE GGVYTGEDAF LHVLAGASMV QVGTALHEEG PAIFERLTAE LLDVMAKKGY DATA SEQUENCE QTLDEFRGKV RTLD 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.738 174.700 0.064 0.000 1.109 0 T CA 0.000 62.129 62.100 0.048 0.000 1.349 0 T CB 0.000 68.893 68.868 0.042 0.000 0.612 1 M N 1.929 121.572 119.600 0.070 0.000 2.619 1 M HA 0.793 5.271 4.480 -0.004 0.000 0.297 1 M C -0.561 175.791 176.300 0.086 0.000 1.229 1 M CA -0.988 54.367 55.300 0.092 0.000 0.860 1 M CB 2.557 35.220 32.600 0.105 0.000 1.741 1 M HN 0.798 nan 8.290 nan 0.000 0.462 2 S N 0.745 116.502 115.700 0.096 0.000 2.572 2 S HA 0.557 5.025 4.470 -0.004 0.000 0.274 2 S C -0.388 174.265 174.600 0.088 0.000 1.150 2 S CA -0.686 57.564 58.200 0.082 0.000 0.944 2 S CB 1.165 64.404 63.200 0.064 0.000 1.071 2 S HN 0.792 nan 8.310 nan 0.000 0.479 3 L N 3.215 124.490 121.223 0.087 0.000 2.629 3 L HA 0.318 4.656 4.340 -0.004 0.000 0.230 3 L C 1.271 178.164 176.870 0.038 0.000 1.151 3 L CA 0.003 54.887 54.840 0.072 0.000 0.924 3 L CB -0.172 41.953 42.059 0.110 0.000 1.137 3 L HN 0.685 nan 8.230 nan 0.000 0.457 4 Q N 1.321 121.148 119.800 0.046 0.000 2.361 4 Q HA 0.216 4.553 4.340 -0.004 0.000 0.276 4 Q C -1.024 174.994 176.000 0.030 0.000 1.022 4 Q CA 0.189 56.023 55.803 0.052 0.000 0.898 4 Q CB 1.189 29.959 28.738 0.053 0.000 1.246 4 Q HN 0.017 nan 8.270 nan 0.000 0.410 5 V N 4.243 124.198 119.914 0.069 0.000 2.588 5 V HA 0.343 4.461 4.120 -0.004 0.000 0.304 5 V C -0.991 175.214 176.094 0.185 0.000 1.042 5 V CA -0.790 61.538 62.300 0.046 0.000 0.877 5 V CB 2.169 33.936 31.823 -0.093 0.000 0.996 5 V HN 0.839 nan 8.190 nan 0.000 0.425 6 D N 5.256 125.735 120.400 0.132 0.000 2.481 6 D HA 0.710 5.347 4.640 -0.004 0.000 0.246 6 D C -0.947 175.454 176.300 0.169 0.000 1.109 6 D CA -0.122 53.982 54.000 0.173 0.000 0.845 6 D CB 2.529 43.386 40.800 0.094 0.000 1.160 6 D HN 0.438 nan 8.370 nan 0.000 0.534 7 L N -1.660 119.726 121.223 0.271 0.000 2.710 7 L HA 0.470 4.808 4.340 -0.004 0.000 0.260 7 L C -0.067 176.986 176.870 0.304 0.000 0.993 7 L CA -1.062 53.921 54.840 0.238 0.000 0.877 7 L CB 1.101 43.271 42.059 0.186 0.000 1.461 7 L HN 0.331 nan 8.230 nan 0.000 0.413 8 L N 0.871 122.235 121.223 0.235 0.000 3.737 8 L HA -0.289 4.049 4.340 -0.004 0.000 0.418 8 L C 0.146 177.105 176.870 0.147 0.000 1.216 8 L CA 0.734 55.705 54.840 0.217 0.000 0.915 8 L CB -1.617 40.614 42.059 0.287 0.000 1.834 8 L HN 0.971 nan 8.230 nan 0.000 0.943 9 N N -0.472 118.295 118.700 0.111 0.000 2.725 9 N HA -0.176 4.562 4.740 -0.004 0.000 0.249 9 N C -0.037 175.479 175.510 0.011 0.000 1.103 9 N CA 1.321 54.404 53.050 0.055 0.000 0.707 9 N CB -0.863 37.648 38.487 0.040 0.000 1.043 9 N HN 0.681 nan 8.380 nan 0.000 0.553 10 N N -0.504 118.208 118.700 0.020 0.000 2.357 10 N HA 0.402 5.140 4.740 -0.004 0.000 0.284 10 N C -0.719 174.711 175.510 -0.133 0.000 1.236 10 N CA -0.213 52.749 53.050 -0.148 0.000 0.774 10 N CB 1.752 40.028 38.487 -0.352 0.000 1.534 10 N HN -0.143 nan 8.380 nan 0.000 0.478 11 T N 1.197 115.590 114.554 -0.269 0.000 2.823 11 T HA 0.590 4.938 4.350 -0.004 0.000 0.279 11 T C -0.862 173.626 174.700 -0.354 0.000 0.998 11 T CA -0.265 61.751 62.100 -0.140 0.000 0.994 11 T CB 0.384 69.209 68.868 -0.072 0.000 0.960 11 T HN 0.192 nan 8.240 nan 0.000 0.448 12 F N 0.909 120.855 119.950 -0.006 0.000 2.507 12 F HA 0.557 5.082 4.527 -0.004 0.000 0.325 12 F C 1.177 176.969 175.800 -0.013 0.000 1.116 12 F CA -1.232 56.761 58.000 -0.013 0.000 0.930 12 F CB 1.352 40.328 39.000 -0.040 0.000 1.146 12 F HN 0.689 nan 8.300 nan 0.000 0.447 13 A N 2.944 125.851 122.820 0.145 0.000 1.940 13 A HA -0.083 4.235 4.320 -0.004 0.000 0.219 13 A C 0.459 178.109 177.584 0.110 0.000 1.176 13 A CA 2.077 54.175 52.037 0.101 0.000 0.631 13 A CB -0.842 18.205 19.000 0.079 0.000 0.814 13 A HN 0.901 nan 8.150 nan 0.000 0.446 14 N N -3.965 114.808 118.700 0.122 0.000 2.927 14 N HA 0.378 5.116 4.740 -0.004 0.000 0.248 14 N C -2.878 172.603 175.510 -0.048 0.000 1.443 14 N CA -1.169 51.926 53.050 0.076 0.000 0.870 14 N CB 0.905 39.509 38.487 0.194 0.000 1.444 14 N HN -0.183 nan 8.380 nan 0.000 0.519 15 P HA 0.133 nan 4.420 nan 0.000 0.245 15 P C -0.690 176.294 177.300 -0.528 0.000 1.212 15 P CA 0.399 63.205 63.100 -0.490 0.000 0.774 15 P CB -0.048 31.295 31.700 -0.595 0.000 0.999 16 F N 2.314 122.207 119.950 -0.096 0.000 2.399 16 F HA 0.377 4.904 4.527 -0.001 0.000 0.342 16 F C 1.304 176.994 175.800 -0.184 0.000 1.106 16 F CA -0.161 57.814 58.000 -0.042 0.000 1.196 16 F CB 0.452 39.569 39.000 0.195 0.000 1.163 16 F HN -0.123 nan 8.300 nan 0.000 0.547 17 M N 1.755 121.391 119.600 0.061 0.000 2.813 17 M HA 0.480 4.958 4.480 -0.004 0.000 0.270 17 M C -1.350 175.029 176.300 0.131 0.000 1.267 17 M CA -1.228 54.013 55.300 -0.098 0.000 0.822 17 M CB 2.138 34.654 32.600 -0.140 0.000 1.671 17 M HN 0.497 nan 8.290 nan 0.000 0.468 18 N N 1.209 119.978 118.700 0.115 0.000 2.482 18 N HA 0.441 5.179 4.740 -0.004 0.000 0.260 18 N C -0.643 174.916 175.510 0.082 0.000 1.236 18 N CA -0.202 52.966 53.050 0.196 0.000 0.938 18 N CB 0.929 39.513 38.487 0.161 0.000 1.128 18 N HN 0.827 nan 8.380 nan 0.000 0.448 19 A N 0.477 123.342 122.820 0.074 0.000 2.388 19 A HA 0.536 4.854 4.320 -0.004 0.000 0.257 19 A C 0.566 178.172 177.584 0.037 0.000 1.095 19 A CA -0.413 51.648 52.037 0.039 0.000 0.791 19 A CB -0.264 18.758 19.000 0.036 0.000 1.029 19 A HN 0.970 nan 8.150 nan 0.000 0.489 20 A N 0.953 123.786 122.820 0.022 0.000 2.498 20 A HA 0.492 4.810 4.320 -0.004 0.000 0.239 20 A C 1.603 179.193 177.584 0.011 0.000 1.068 20 A CA 0.814 52.857 52.037 0.009 0.000 0.766 20 A CB -0.513 18.487 19.000 0.000 0.000 1.003 20 A HN 2.733 nan 8.150 nan 0.000 0.497 21 G N 0.303 109.103 108.800 -0.001 0.000 2.258 21 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.233 21 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.233 21 G C 0.161 175.087 174.900 0.043 0.000 1.006 21 G CA 0.172 45.282 45.100 0.017 0.000 0.620 21 G HN 1.572 nan 8.290 nan 0.000 0.511 22 V N 2.466 122.410 119.914 0.052 0.000 2.384 22 V HA 0.637 4.755 4.120 -0.004 0.000 0.287 22 V C 1.095 177.214 176.094 0.043 0.000 1.020 22 V CA 0.039 62.381 62.300 0.069 0.000 0.850 22 V CB 1.347 33.225 31.823 0.093 0.000 0.987 22 V HN 0.464 nan 8.190 nan 0.000 0.436 23 M N 3.553 123.157 119.600 0.007 0.000 2.249 23 M HA -0.173 4.305 4.480 -0.004 0.000 0.198 23 M C 0.383 176.695 176.300 0.019 0.000 0.394 23 M CA 1.026 56.324 55.300 -0.004 0.000 0.427 23 M CB -1.581 31.026 32.600 0.011 0.000 1.307 23 M HN 1.038 nan 8.290 nan 0.000 0.924 24 C N -4.844 114.467 119.300 0.018 0.000 3.680 24 C HA 0.481 4.939 4.460 -0.004 0.000 0.301 24 C C 1.486 176.517 174.990 0.068 0.000 2.566 24 C CA -0.002 59.030 59.018 0.024 0.000 1.614 24 C CB -0.230 27.516 27.740 0.010 0.000 3.388 24 C HN 0.461 nan 8.230 nan 0.000 0.384 25 S N 1.538 117.289 115.700 0.085 0.000 2.468 25 S HA 0.155 4.622 4.470 -0.004 0.000 0.226 25 S C 1.152 175.853 174.600 0.168 0.000 1.051 25 S CA 1.293 59.586 58.200 0.154 0.000 0.943 25 S CB 0.278 63.512 63.200 0.055 0.000 0.810 25 S HN 0.926 nan 8.310 nan 0.000 0.509 26 T N -0.725 113.875 114.554 0.077 0.000 2.948 26 T HA 0.359 4.707 4.350 -0.004 0.000 0.285 26 T C 1.134 175.927 174.700 0.155 0.000 1.019 26 T CA -0.396 61.730 62.100 0.044 0.000 1.013 26 T CB 1.071 69.936 68.868 -0.005 0.000 1.117 26 T HN -0.057 nan 8.240 nan 0.000 0.533 27 T N 1.086 115.791 114.554 0.252 0.000 2.720 27 T HA -0.107 4.241 4.350 -0.004 0.000 0.268 27 T C 1.698 176.427 174.700 0.048 0.000 1.037 27 T CA 1.901 64.087 62.100 0.144 0.000 1.144 27 T CB -0.449 68.521 68.868 0.170 0.000 0.864 27 T HN 0.732 nan 8.240 nan 0.000 0.444 28 E N 1.213 121.442 120.200 0.049 0.000 2.077 28 E HA -0.102 4.246 4.350 -0.004 0.000 0.193 28 E C 2.148 178.757 176.600 0.015 0.000 0.989 28 E CA 1.039 57.456 56.400 0.028 0.000 0.800 28 E CB -0.382 29.329 29.700 0.019 0.000 0.746 28 E HN 0.407 nan 8.360 nan 0.000 0.452 29 D N 0.028 120.434 120.400 0.009 0.000 2.104 29 D HA -0.134 4.503 4.640 -0.004 0.000 0.194 29 D C 2.018 178.315 176.300 -0.006 0.000 0.994 29 D CA 0.911 54.913 54.000 0.004 0.000 0.830 29 D CB -0.240 40.565 40.800 0.009 0.000 0.959 29 D HN 0.164 nan 8.370 nan 0.000 0.452 30 L N 0.249 121.434 121.223 -0.063 0.000 2.093 30 L HA -0.111 4.227 4.340 -0.004 0.000 0.208 30 L C 2.550 179.416 176.870 -0.007 0.000 1.085 30 L CA 0.427 55.176 54.840 -0.152 0.000 0.755 30 L CB -0.267 41.412 42.059 -0.633 0.000 0.904 30 L HN -0.074 nan 8.230 nan 0.000 0.435 31 V N 0.103 120.034 119.914 0.030 0.000 2.358 31 V HA -0.266 3.852 4.120 -0.004 0.000 0.246 31 V C 2.769 178.901 176.094 0.064 0.000 1.047 31 V CA 1.754 64.110 62.300 0.092 0.000 1.035 31 V CB -0.881 30.990 31.823 0.080 0.000 0.658 31 V HN 0.469 nan 8.190 nan 0.000 0.452 32 A N -0.611 122.236 122.820 0.045 0.000 1.902 32 A HA -0.218 4.099 4.320 -0.004 0.000 0.217 32 A C 2.234 179.854 177.584 0.059 0.000 1.181 32 A CA 1.951 54.016 52.037 0.045 0.000 0.623 32 A CB -0.461 18.561 19.000 0.036 0.000 0.818 32 A HN 0.390 nan 8.150 nan 0.000 0.443 33 M N -0.377 119.258 119.600 0.059 0.000 2.132 33 M HA -0.092 4.386 4.480 -0.004 0.000 0.263 33 M C 2.165 178.489 176.300 0.039 0.000 1.065 33 M CA 1.982 57.313 55.300 0.051 0.000 1.122 33 M CB -1.800 30.826 32.600 0.043 0.000 1.365 33 M HN 0.457 nan 8.290 nan 0.000 0.411 34 T N 0.185 114.793 114.554 0.089 0.000 2.777 34 T HA -0.123 4.225 4.350 -0.004 0.000 0.266 34 T C 1.640 176.363 174.700 0.037 0.000 1.040 34 T CA 1.195 63.355 62.100 0.099 0.000 1.141 34 T CB -0.178 68.779 68.868 0.148 0.000 0.868 34 T HN 0.470 nan 8.240 nan 0.000 0.444 35 E N 1.565 121.787 120.200 0.036 0.000 2.268 35 E HA -0.025 4.323 4.350 -0.004 0.000 0.195 35 E C 1.428 178.047 176.600 0.032 0.000 0.995 35 E CA 0.321 56.736 56.400 0.025 0.000 0.836 35 E CB -0.019 29.697 29.700 0.027 0.000 0.763 35 E HN 0.507 nan 8.360 nan 0.000 0.491 36 S N 0.116 115.840 115.700 0.040 0.000 2.606 36 S HA 0.223 4.691 4.470 -0.004 0.000 0.257 36 S C 1.089 175.711 174.600 0.037 0.000 1.327 36 S CA -0.105 58.133 58.200 0.064 0.000 0.984 36 S CB 1.458 64.724 63.200 0.110 0.000 0.941 36 S HN 0.112 nan 8.310 nan 0.000 0.576 37 A N 0.993 123.863 122.820 0.084 0.000 2.235 37 A HA 0.285 4.602 4.320 -0.004 0.000 0.208 37 A C 1.273 178.874 177.584 0.027 0.000 1.172 37 A CA 0.333 52.415 52.037 0.075 0.000 0.786 37 A CB -1.410 17.660 19.000 0.117 0.000 0.804 37 A HN 1.240 nan 8.150 nan 0.000 0.479 38 S N -0.929 114.662 115.700 -0.182 0.000 2.563 38 S HA 0.307 4.775 4.470 -0.004 0.000 0.284 38 S C 1.304 175.834 174.600 -0.117 0.000 1.331 38 S CA -0.001 57.944 58.200 -0.426 0.000 1.047 38 S CB 1.139 63.659 63.200 -1.134 0.000 0.859 38 S HN 0.553 nan 8.310 nan 0.000 0.514 39 G N 0.852 109.644 108.800 -0.013 0.000 2.448 39 G HA2 0.238 4.196 3.960 -0.004 0.000 0.218 39 G HA3 0.238 4.196 3.960 -0.004 0.000 0.218 39 G C 0.554 175.575 174.900 0.201 0.000 1.135 39 G CA 0.636 45.805 45.100 0.114 0.000 0.784 39 G HN 0.927 nan 8.290 nan 0.000 0.543 40 S N -1.814 113.946 115.700 0.100 0.000 2.757 40 S HA 0.710 5.178 4.470 -0.004 0.000 0.285 40 S C -1.793 172.840 174.600 0.055 0.000 1.196 40 S CA -0.382 57.938 58.200 0.199 0.000 0.856 40 S CB 0.818 64.328 63.200 0.515 0.000 1.212 40 S HN 0.824 nan 8.310 nan 0.000 0.516 41 L N -0.571 120.743 121.223 0.151 0.000 2.622 41 L HA 0.988 5.326 4.340 -0.004 0.000 0.258 41 L C -1.620 175.363 176.870 0.189 0.000 0.996 41 L CA -0.930 53.962 54.840 0.088 0.000 0.858 41 L CB 1.586 43.674 42.059 0.048 0.000 1.449 41 L HN 0.546 nan 8.230 nan 0.000 0.411 42 V N 1.300 121.287 119.914 0.121 0.000 2.656 42 V HA 0.697 4.815 4.120 -0.004 0.000 0.307 42 V C 0.095 176.227 176.094 0.064 0.000 1.051 42 V CA 0.302 62.691 62.300 0.147 0.000 0.893 42 V CB 2.367 34.257 31.823 0.112 0.000 0.999 42 V HN 1.126 nan 8.190 nan 0.000 0.426 43 S N 4.910 120.639 115.700 0.049 0.000 2.592 43 S HA 0.466 4.934 4.470 -0.004 0.000 0.271 43 S C -0.093 174.386 174.600 -0.200 0.000 1.326 43 S CA -0.522 57.643 58.200 -0.058 0.000 1.024 43 S CB 1.004 64.207 63.200 0.006 0.000 0.921 43 S HN 0.959 nan 8.310 nan 0.000 0.527 44 K N 1.971 122.171 120.400 -0.333 0.000 2.530 44 K HA 0.037 4.355 4.320 -0.004 0.000 0.280 44 K C -0.243 176.133 176.600 -0.373 0.000 1.004 44 K CA 0.525 56.623 56.287 -0.314 0.000 1.071 44 K CB -0.387 31.959 32.500 -0.257 0.000 0.876 44 K HN 0.599 nan 8.250 nan 0.000 0.487 45 S N 3.787 119.385 115.700 -0.171 0.000 2.673 45 S HA -0.023 4.445 4.470 -0.004 0.000 0.308 45 S C 0.248 174.786 174.600 -0.103 0.000 1.246 45 S CA -0.069 58.064 58.200 -0.111 0.000 1.077 45 S CB -1.096 62.069 63.200 -0.057 0.000 0.814 45 S HN 0.714 nan 8.310 nan 0.000 0.503 46 C N 3.164 122.431 119.300 -0.054 0.000 2.397 46 C HA 0.940 5.398 4.460 -0.004 0.000 0.343 46 C C 0.490 175.529 174.990 0.082 0.000 1.188 46 C CA -0.860 58.199 59.018 0.068 0.000 1.992 46 C CB 0.691 28.575 27.740 0.240 0.000 2.358 46 C HN 0.806 nan 8.230 nan 0.000 0.518 47 T N -1.448 113.177 114.554 0.119 0.000 2.940 47 T HA 0.617 4.964 4.350 -0.004 0.000 0.288 47 T C -2.281 172.493 174.700 0.123 0.000 1.045 47 T CA -1.449 60.694 62.100 0.072 0.000 1.018 47 T CB 1.427 70.324 68.868 0.047 0.000 1.151 47 T HN 0.383 nan 8.240 nan 0.000 0.529 48 P HA 0.096 nan 4.420 nan 0.000 0.215 48 P C 0.232 177.618 177.300 0.142 0.000 1.153 48 P CA 1.063 64.222 63.100 0.098 0.000 0.853 48 P CB -0.094 31.621 31.700 0.024 0.000 0.788 49 A N -0.954 121.924 122.820 0.097 0.000 2.306 49 A HA 0.445 4.763 4.320 -0.004 0.000 0.330 49 A C -0.335 177.301 177.584 0.086 0.000 1.146 49 A CA -0.841 51.247 52.037 0.084 0.000 0.827 49 A CB -0.092 18.940 19.000 0.053 0.000 1.178 49 A HN 0.137 nan 8.150 nan 0.000 0.490 50 L N 1.299 122.563 121.223 0.068 0.000 2.573 50 L HA 0.150 4.488 4.340 -0.004 0.000 0.290 50 L C 0.192 177.083 176.870 0.035 0.000 1.247 50 L CA 0.727 55.593 54.840 0.043 0.000 0.876 50 L CB 0.176 42.239 42.059 0.006 0.000 1.123 50 L HN 0.750 nan 8.230 nan 0.000 0.505 51 R N 3.774 124.294 120.500 0.033 0.000 2.561 51 R HA 0.222 4.559 4.340 -0.004 0.000 0.297 51 R C 0.100 176.408 176.300 0.014 0.000 0.969 51 R CA -0.843 55.272 56.100 0.024 0.000 0.879 51 R CB 1.619 31.937 30.300 0.030 0.000 1.178 51 R HN 0.616 nan 8.270 nan 0.000 0.445 52 E N 1.293 121.498 120.200 0.009 0.000 2.358 52 E HA 0.044 4.392 4.350 -0.004 0.000 0.195 52 E C 0.998 177.605 176.600 0.011 0.000 1.010 52 E CA 0.838 57.240 56.400 0.005 0.000 0.856 52 E CB 0.193 29.895 29.700 0.003 0.000 0.795 52 E HN 0.945 nan 8.360 nan 0.000 0.504 53 G N 1.353 110.163 108.800 0.016 0.000 2.660 53 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.247 53 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.247 53 G C -0.295 174.618 174.900 0.022 0.000 1.328 53 G CA -0.423 44.689 45.100 0.021 0.000 0.884 53 G HN 0.129 nan 8.290 nan 0.000 0.531 54 N N 1.176 119.892 118.700 0.027 0.000 2.408 54 N HA 0.590 5.328 4.740 -0.004 0.000 0.260 54 N C -2.228 173.300 175.510 0.029 0.000 1.242 54 N CA -0.839 52.228 53.050 0.028 0.000 0.959 54 N CB 0.190 38.697 38.487 0.032 0.000 1.201 54 N HN 0.388 nan 8.380 nan 0.000 0.511 55 P HA 0.117 nan 4.420 nan 0.000 0.272 55 P C -0.287 177.033 177.300 0.034 0.000 1.223 55 P CA -0.175 62.941 63.100 0.027 0.000 0.784 55 P CB 0.287 32.001 31.700 0.023 0.000 0.923 56 T N -0.912 113.663 114.554 0.034 0.000 2.918 56 T HA 0.519 4.867 4.350 -0.004 0.000 0.283 56 T C -2.285 172.436 174.700 0.036 0.000 1.001 56 T CA -2.069 60.056 62.100 0.041 0.000 1.041 56 T CB 0.130 69.023 68.868 0.042 0.000 1.028 56 T HN 0.234 nan 8.240 nan 0.000 0.511 57 P HA 0.250 nan 4.420 nan 0.000 0.271 57 P C 0.045 177.380 177.300 0.058 0.000 1.220 57 P CA -0.509 62.624 63.100 0.055 0.000 0.768 57 P CB 0.742 32.471 31.700 0.047 0.000 0.848 58 R N 1.766 122.317 120.500 0.085 0.000 2.549 58 R HA 0.245 4.582 4.340 -0.004 0.000 0.344 58 R C -0.705 175.672 176.300 0.128 0.000 0.979 58 R CA -0.433 55.718 56.100 0.084 0.000 1.140 58 R CB 0.223 30.571 30.300 0.079 0.000 1.377 58 R HN 0.400 nan 8.270 nan 0.000 0.541 59 Y N 0.946 121.247 120.300 0.003 0.000 2.457 59 Y HA 0.584 5.131 4.550 -0.005 0.000 0.343 59 Y C -1.481 174.409 175.900 -0.016 0.000 0.994 59 Y CA -1.388 56.696 58.100 -0.027 0.000 1.031 59 Y CB 1.947 40.377 38.460 -0.049 0.000 1.246 59 Y HN 0.042 nan 8.280 nan 0.000 0.449 60 R N 4.151 124.323 120.500 -0.546 0.000 2.515 60 R HA 0.799 5.137 4.340 -0.004 0.000 0.291 60 R C -1.783 174.249 176.300 -0.446 0.000 1.046 60 R CA -0.350 55.574 56.100 -0.294 0.000 0.914 60 R CB 1.235 31.450 30.300 -0.143 0.000 1.191 60 R HN 0.789 nan 8.270 nan 0.000 0.435 61 A N 5.198 127.955 122.820 -0.106 0.000 2.401 61 A HA 0.616 4.934 4.320 -0.004 0.000 0.259 61 A C -0.739 176.851 177.584 0.009 0.000 1.103 61 A CA -0.214 51.832 52.037 0.016 0.000 0.789 61 A CB 0.176 19.302 19.000 0.209 0.000 1.035 61 A HN 0.655 nan 8.150 nan 0.000 0.491 62 L N 2.417 123.654 121.223 0.023 0.000 2.350 62 L HA 0.420 4.758 4.340 -0.004 0.000 0.260 62 L C -1.727 175.149 176.870 0.009 0.000 1.015 62 L CA -1.948 52.910 54.840 0.030 0.000 0.821 62 L CB 2.013 44.123 42.059 0.084 0.000 1.370 62 L HN 0.415 nan 8.230 nan 0.000 0.416 63 P HA -0.108 nan 4.420 nan 0.000 0.216 63 P C 1.088 178.299 177.300 -0.149 0.000 1.153 63 P CA 1.391 64.450 63.100 -0.068 0.000 0.858 63 P CB 0.248 31.909 31.700 -0.065 0.000 0.789 64 L N -3.013 118.055 121.223 -0.259 0.000 2.700 64 L HA 0.399 4.737 4.340 -0.004 0.000 0.234 64 L C 1.285 177.875 176.870 -0.467 0.000 1.156 64 L CA 0.094 54.623 54.840 -0.518 0.000 0.946 64 L CB -0.094 41.402 42.059 -0.938 0.000 1.216 64 L HN 0.149 nan 8.230 nan 0.000 0.493 65 G N -0.065 108.683 108.800 -0.086 0.000 2.152 65 G HA2 0.017 3.975 3.960 -0.004 0.000 0.058 65 G HA3 0.017 3.975 3.960 -0.004 0.000 0.058 65 G C -0.870 174.114 174.900 0.141 0.000 0.966 65 G CA 0.187 45.377 45.100 0.150 0.000 1.149 65 G HN 0.223 nan 8.290 nan 0.000 0.402 66 S N -0.991 114.794 115.700 0.142 0.000 2.565 66 S HA 0.754 5.222 4.470 -0.004 0.000 0.269 66 S C -1.310 173.214 174.600 -0.126 0.000 1.153 66 S CA -0.195 57.939 58.200 -0.109 0.000 0.835 66 S CB 2.044 65.103 63.200 -0.235 0.000 1.122 66 S HN 1.662 nan 8.310 nan 0.000 0.462 67 I N 2.050 122.440 120.570 -0.301 0.000 2.582 67 I HA 0.701 4.869 4.170 -0.004 0.000 0.292 67 I C -1.716 174.221 176.117 -0.299 0.000 1.066 67 I CA -0.614 60.548 61.300 -0.229 0.000 1.053 67 I CB 1.830 39.728 38.000 -0.170 0.000 1.241 67 I HN 1.075 nan 8.210 nan 0.000 0.421 68 N N 3.334 121.949 118.700 -0.141 0.000 2.329 68 N HA 0.434 5.172 4.740 -0.004 0.000 0.282 68 N C -1.671 173.846 175.510 0.012 0.000 1.198 68 N CA -0.653 52.370 53.050 -0.045 0.000 0.790 68 N CB 2.241 40.776 38.487 0.081 0.000 1.579 68 N HN 0.251 nan 8.380 nan 0.000 0.475 69 S N 1.711 117.434 115.700 0.039 0.000 2.235 69 S HA 0.267 4.735 4.470 -0.004 0.000 0.152 69 S C 0.492 175.125 174.600 0.055 0.000 1.649 69 S CA -0.631 57.597 58.200 0.046 0.000 1.277 69 S CB -0.419 62.810 63.200 0.047 0.000 1.299 69 S HN 0.677 nan 8.310 nan 0.000 0.388 70 M N 1.390 121.029 119.600 0.065 0.000 2.159 70 M HA 0.103 4.581 4.480 -0.004 0.000 0.263 70 M C 1.658 177.984 176.300 0.043 0.000 1.063 70 M CA 1.397 56.735 55.300 0.064 0.000 1.110 70 M CB -0.431 32.212 32.600 0.071 0.000 1.374 70 M HN 0.768 nan 8.290 nan 0.000 0.411 71 G N 1.323 110.143 108.800 0.034 0.000 2.248 71 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.263 71 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.263 71 G C 0.198 175.110 174.900 0.019 0.000 1.082 71 G CA -0.115 44.999 45.100 0.023 0.000 0.863 71 G HN 0.535 nan 8.290 nan 0.000 0.495 72 L N -1.918 119.315 121.223 0.017 0.000 3.739 72 L HA -0.136 4.201 4.340 -0.004 0.000 0.442 72 L C -1.250 175.634 176.870 0.023 0.000 1.241 72 L CA 0.608 55.456 54.840 0.014 0.000 0.819 72 L CB -1.167 40.897 42.059 0.007 0.000 1.679 72 L HN 0.425 nan 8.230 nan 0.000 0.889 73 P HA 0.120 nan 4.420 nan 0.000 0.266 73 P C -0.555 176.767 177.300 0.036 0.000 1.215 73 P CA 0.411 63.526 63.100 0.026 0.000 0.763 73 P CB 0.808 32.521 31.700 0.023 0.000 0.806 74 N N 1.273 120.007 118.700 0.055 0.000 2.859 74 N HA 0.185 4.922 4.740 -0.004 0.000 0.250 74 N C 0.049 175.625 175.510 0.109 0.000 1.341 74 N CA -0.870 52.257 53.050 0.129 0.000 0.881 74 N CB 0.097 38.678 38.487 0.157 0.000 1.516 74 N HN -0.139 nan 8.380 nan 0.000 0.503 75 N N -0.250 118.507 118.700 0.096 0.000 2.521 75 N HA 0.206 4.944 4.740 -0.004 0.000 0.188 75 N C 0.239 175.732 175.510 -0.028 0.000 1.146 75 N CA 1.331 54.243 53.050 -0.229 0.000 0.893 75 N CB -0.387 37.468 38.487 -1.052 0.000 0.975 75 N HN 0.911 nan 8.380 nan 0.000 0.451 76 G N 0.198 109.133 108.800 0.225 0.000 2.692 76 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.686 76 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.686 76 G C 0.387 175.525 174.900 0.395 0.000 1.243 76 G CA -0.275 44.984 45.100 0.266 0.000 0.782 76 G HN 0.180 nan 8.290 nan 0.000 0.625 77 F N 0.841 120.931 119.950 0.233 0.000 2.120 77 F HA -0.150 4.375 4.527 -0.004 0.000 0.300 77 F C 2.330 178.248 175.800 0.196 0.000 1.095 77 F CA 2.514 60.657 58.000 0.238 0.000 1.249 77 F CB 0.075 39.155 39.000 0.133 0.000 0.995 77 F HN 0.534 nan 8.300 nan 0.000 0.480 78 D N 0.250 120.673 120.400 0.037 0.000 2.133 78 D HA -0.262 4.376 4.640 -0.004 0.000 0.195 78 D C 1.952 178.173 176.300 -0.133 0.000 0.997 78 D CA 1.686 55.618 54.000 -0.113 0.000 0.840 78 D CB -0.844 39.969 40.800 0.022 0.000 0.947 78 D HN 0.418 nan 8.370 nan 0.000 0.452 79 F N 0.354 120.174 119.950 -0.217 0.000 2.069 79 F HA -0.282 4.242 4.527 -0.004 0.000 0.298 79 F C 2.044 177.613 175.800 -0.384 0.000 1.113 79 F CA 1.472 59.267 58.000 -0.343 0.000 1.214 79 F CB -0.372 38.322 39.000 -0.511 0.000 0.978 79 F HN -0.049 nan 8.300 nan 0.000 0.474 80 Y N -0.490 119.864 120.300 0.089 0.000 2.314 80 Y HA -0.105 4.442 4.550 -0.004 0.000 0.293 80 Y C 2.110 177.949 175.900 -0.101 0.000 1.129 80 Y CA 0.960 59.077 58.100 0.029 0.000 1.201 80 Y CB -0.991 37.565 38.460 0.159 0.000 0.999 80 Y HN 0.159 nan 8.280 nan 0.000 0.541 81 L N 0.370 121.464 121.223 -0.215 0.000 2.046 81 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 81 L C 2.404 179.164 176.870 -0.184 0.000 1.077 81 L CA 1.961 56.611 54.840 -0.317 0.000 0.747 81 L CB -1.051 40.565 42.059 -0.738 0.000 0.896 81 L HN 0.145 nan 8.230 nan 0.000 0.432 82 A N -1.445 121.244 122.820 -0.218 0.000 1.908 82 A HA -0.305 4.013 4.320 -0.004 0.000 0.218 82 A C 2.305 179.792 177.584 -0.161 0.000 1.181 82 A CA 1.906 53.831 52.037 -0.187 0.000 0.627 82 A CB -1.219 17.648 19.000 -0.222 0.000 0.818 82 A HN 0.644 nan 8.150 nan 0.000 0.445 83 Y N 0.611 120.728 120.300 -0.305 0.000 2.145 83 Y HA -0.101 4.447 4.550 -0.004 0.000 0.286 83 Y C 2.635 178.508 175.900 -0.046 0.000 1.145 83 Y CA 1.376 59.347 58.100 -0.214 0.000 1.148 83 Y CB -0.562 37.748 38.460 -0.250 0.000 0.981 83 Y HN 0.299 nan 8.280 nan 0.000 0.507 84 A N 0.267 123.059 122.820 -0.047 0.000 1.933 84 A HA -0.067 4.251 4.320 -0.004 0.000 0.218 84 A C 2.371 179.996 177.584 0.068 0.000 1.175 84 A CA 1.864 53.908 52.037 0.013 0.000 0.628 84 A CB -1.393 17.671 19.000 0.107 0.000 0.814 84 A HN 0.601 nan 8.150 nan 0.000 0.444 85 A N -1.260 121.551 122.820 -0.015 0.000 1.930 85 A HA 0.023 4.341 4.320 -0.004 0.000 0.215 85 A C 1.895 179.463 177.584 -0.028 0.000 1.176 85 A CA 1.544 53.569 52.037 -0.020 0.000 0.632 85 A CB -0.088 18.882 19.000 -0.050 0.000 0.819 85 A HN 0.403 nan 8.150 nan 0.000 0.445 86 E N -1.613 118.545 120.200 -0.071 0.000 2.500 86 E HA 0.075 4.423 4.350 -0.004 0.000 0.217 86 E C 1.645 178.181 176.600 -0.107 0.000 0.848 86 E CA 0.389 56.744 56.400 -0.075 0.000 1.217 86 E CB 0.145 29.799 29.700 -0.076 0.000 1.217 86 E HN 0.738 nan 8.360 nan 0.000 0.573 87 Q N -0.262 119.415 119.800 -0.206 0.000 2.481 87 Q HA 0.072 4.410 4.340 -0.004 0.000 0.219 87 Q C 0.540 176.302 176.000 -0.397 0.000 0.920 87 Q CA -0.012 55.639 55.803 -0.254 0.000 0.915 87 Q CB 0.248 28.866 28.738 -0.199 0.000 1.057 87 Q HN 0.158 nan 8.270 nan 0.000 0.581 88 H N 1.792 120.356 119.070 -0.844 0.000 3.001 88 H HA -0.037 4.517 4.556 -0.004 0.000 0.334 88 H C -0.678 174.369 175.328 -0.469 0.000 1.034 88 H CA 0.211 55.726 56.048 -0.890 0.000 1.420 88 H CB 0.463 29.511 29.762 -1.191 0.000 1.405 88 H HN -0.076 nan 8.280 nan 0.000 0.593 89 D N 4.378 124.089 120.400 -1.148 0.000 2.435 89 D HA -0.032 4.605 4.640 -0.004 0.000 0.230 89 D C 0.024 175.866 176.300 -0.763 0.000 1.215 89 D CA 0.090 53.671 54.000 -0.700 0.000 0.947 89 D CB -0.407 40.146 40.800 -0.413 0.000 1.048 89 D HN 0.584 nan 8.370 nan 0.000 0.512 90 Y N 1.283 121.407 120.300 -0.293 0.000 2.509 90 Y HA 0.063 4.611 4.550 -0.003 0.000 0.293 90 Y C 2.476 178.321 175.900 -0.092 0.000 1.133 90 Y CA 0.758 58.818 58.100 -0.067 0.000 1.283 90 Y CB 0.169 38.621 38.460 -0.012 0.000 1.001 90 Y HN 0.491 nan 8.280 nan 0.000 0.555 91 G N -0.117 108.689 108.800 0.009 0.000 2.448 91 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.219 91 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.219 91 G C 1.722 176.596 174.900 -0.043 0.000 1.127 91 G CA 0.809 45.896 45.100 -0.021 0.000 0.766 91 G HN 0.311 nan 8.290 nan 0.000 0.552 92 R N 0.442 120.894 120.500 -0.079 0.000 2.057 92 R HA 0.182 4.520 4.340 -0.004 0.000 0.224 92 R C 0.728 177.009 176.300 -0.031 0.000 1.136 92 R CA 1.207 57.270 56.100 -0.062 0.000 0.968 92 R CB 0.031 30.279 30.300 -0.087 0.000 0.863 92 R HN 0.391 nan 8.270 nan 0.000 0.433 93 K N -0.992 119.404 120.400 -0.006 0.000 2.597 93 K HA 0.414 4.732 4.320 -0.004 0.000 0.282 93 K C -3.094 173.556 176.600 0.084 0.000 0.975 93 K CA -2.046 54.254 56.287 0.022 0.000 0.867 93 K CB 2.214 34.749 32.500 0.059 0.000 1.465 93 K HN -0.215 nan 8.250 nan 0.000 0.417 94 P HA 0.133 nan 4.420 nan 0.000 0.272 94 P C -1.237 176.034 177.300 -0.049 0.000 1.230 94 P CA -0.607 62.465 63.100 -0.046 0.000 0.788 94 P CB 0.418 31.953 31.700 -0.274 0.000 0.949 95 L N 2.617 123.723 121.223 -0.196 0.000 2.362 95 L HA 0.569 4.907 4.340 -0.004 0.000 0.275 95 L C -1.443 175.323 176.870 -0.172 0.000 0.998 95 L CA -0.394 54.283 54.840 -0.272 0.000 0.820 95 L CB 0.473 42.133 42.059 -0.664 0.000 1.270 95 L HN 0.121 nan 8.230 nan 0.000 0.415 96 F N 4.960 124.947 119.950 0.062 0.000 2.425 96 F HA 0.588 5.112 4.527 -0.004 0.000 0.331 96 F C -0.213 175.648 175.800 0.102 0.000 1.085 96 F CA -0.512 57.567 58.000 0.132 0.000 1.028 96 F CB 1.656 40.756 39.000 0.167 0.000 1.177 96 F HN 0.366 nan 8.300 nan 0.000 0.487 97 L N 2.273 123.675 121.223 0.298 0.000 2.349 97 L HA 0.525 4.863 4.340 -0.004 0.000 0.278 97 L C -0.397 176.574 176.870 0.168 0.000 0.996 97 L CA -0.300 54.659 54.840 0.200 0.000 0.825 97 L CB 1.383 43.559 42.059 0.195 0.000 1.243 97 L HN 0.616 nan 8.230 nan 0.000 0.412 98 S N 6.300 122.052 115.700 0.086 0.000 2.499 98 S HA 0.540 5.008 4.470 -0.004 0.000 0.279 98 S C -0.451 174.151 174.600 0.002 0.000 1.219 98 S CA -0.642 57.583 58.200 0.042 0.000 1.062 98 S CB 0.698 63.900 63.200 0.003 0.000 0.978 98 S HN 0.730 nan 8.310 nan 0.000 0.489 99 M N 4.769 124.358 119.600 -0.017 0.000 2.321 99 M HA 0.465 4.943 4.480 -0.004 0.000 0.315 99 M C -0.788 175.469 176.300 -0.072 0.000 1.052 99 M CA -0.247 55.026 55.300 -0.044 0.000 0.936 99 M CB 1.812 34.351 32.600 -0.101 0.000 1.639 99 M HN 0.597 nan 8.290 nan 0.000 0.433 100 S N 3.579 119.242 115.700 -0.061 0.000 2.300 100 S HA 0.430 4.898 4.470 -0.004 0.000 0.172 100 S C 0.008 174.571 174.600 -0.061 0.000 1.484 100 S CA -0.444 57.718 58.200 -0.064 0.000 1.265 100 S CB 0.078 63.249 63.200 -0.048 0.000 1.313 100 S HN 1.008 nan 8.310 nan 0.000 0.387 101 G N 1.188 109.935 108.800 -0.088 0.000 2.474 101 G HA2 0.235 4.193 3.960 -0.004 0.000 0.233 101 G HA3 0.235 4.193 3.960 -0.004 0.000 0.233 101 G C 0.684 175.545 174.900 -0.065 0.000 1.278 101 G CA -0.283 44.766 45.100 -0.085 0.000 0.861 101 G HN 0.659 nan 8.290 nan 0.000 0.567 102 L N 1.095 122.288 121.223 -0.049 0.000 2.591 102 L HA 0.199 4.537 4.340 -0.004 0.000 0.228 102 L C 1.323 178.169 176.870 -0.040 0.000 1.133 102 L CA 0.437 55.254 54.840 -0.038 0.000 0.880 102 L CB -0.477 41.567 42.059 -0.025 0.000 1.033 102 L HN 0.619 nan 8.230 nan 0.000 0.450 103 S N -3.222 112.449 115.700 -0.049 0.000 2.607 103 S HA 0.346 4.814 4.470 -0.004 0.000 0.273 103 S C 0.591 175.154 174.600 -0.061 0.000 1.148 103 S CA -0.764 57.408 58.200 -0.047 0.000 0.833 103 S CB 1.798 64.976 63.200 -0.037 0.000 1.130 103 S HN -0.238 nan 8.310 nan 0.000 0.470 104 V N 1.885 121.766 119.914 -0.055 0.000 2.287 104 V HA -0.162 3.955 4.120 -0.004 0.000 0.248 104 V C 2.941 178.992 176.094 -0.071 0.000 1.053 104 V CA 2.354 64.616 62.300 -0.064 0.000 1.027 104 V CB -1.028 30.769 31.823 -0.044 0.000 0.646 104 V HN 0.956 nan 8.190 nan 0.000 0.447 105 R N -0.193 120.275 120.500 -0.055 0.000 2.103 105 R HA -0.227 4.111 4.340 -0.004 0.000 0.242 105 R C 2.339 178.594 176.300 -0.074 0.000 1.142 105 R CA 2.175 58.243 56.100 -0.053 0.000 0.960 105 R CB -0.225 30.052 30.300 -0.037 0.000 0.858 105 R HN 0.652 nan 8.270 nan 0.000 0.439 106 E N -0.223 119.928 120.200 -0.081 0.000 2.051 106 E HA -0.164 4.184 4.350 -0.004 0.000 0.192 106 E C 1.875 178.376 176.600 -0.165 0.000 0.991 106 E CA 1.017 57.353 56.400 -0.107 0.000 0.799 106 E CB -0.097 29.550 29.700 -0.088 0.000 0.748 106 E HN 0.369 nan 8.360 nan 0.000 0.449 107 N N 0.554 119.157 118.700 -0.161 0.000 2.104 107 N HA -0.137 4.600 4.740 -0.004 0.000 0.190 107 N C 1.981 177.359 175.510 -0.219 0.000 1.024 107 N CA 0.856 53.779 53.050 -0.211 0.000 0.853 107 N CB -0.366 38.006 38.487 -0.192 0.000 1.008 107 N HN 0.004 nan 8.380 nan 0.000 0.424 108 V N 2.266 122.086 119.914 -0.155 0.000 2.287 108 V HA -0.245 3.873 4.120 -0.004 0.000 0.248 108 V C 2.481 178.505 176.094 -0.115 0.000 1.053 108 V CA 2.156 64.385 62.300 -0.119 0.000 1.027 108 V CB -0.670 31.110 31.823 -0.073 0.000 0.646 108 V HN 0.529 nan 8.190 nan 0.000 0.447 109 E N -0.095 120.031 120.200 -0.124 0.000 2.072 109 E HA -0.235 4.112 4.350 -0.004 0.000 0.191 109 E C 2.182 178.668 176.600 -0.190 0.000 0.985 109 E CA 1.590 57.924 56.400 -0.110 0.000 0.801 109 E CB -0.372 29.276 29.700 -0.086 0.000 0.750 109 E HN 0.533 nan 8.360 nan 0.000 0.452 110 M N 0.661 120.032 119.600 -0.383 0.000 2.099 110 M HA -0.116 4.362 4.480 -0.004 0.000 0.262 110 M C 2.531 178.574 176.300 -0.428 0.000 1.067 110 M CA 1.332 56.141 55.300 -0.820 0.000 1.124 110 M CB -0.371 31.514 32.600 -1.192 0.000 1.353 110 M HN 0.322 nan 8.290 nan 0.000 0.410 111 C N 0.610 119.744 119.300 -0.276 0.000 2.425 111 C HA -0.126 4.332 4.460 -0.004 0.000 0.277 111 C C 2.602 177.671 174.990 0.132 0.000 1.280 111 C CA 0.855 59.803 59.018 -0.117 0.000 1.744 111 C CB -0.937 26.663 27.740 -0.235 0.000 1.989 111 C HN 0.496 nan 8.230 nan 0.000 0.491 112 K N 0.349 120.783 120.400 0.057 0.000 2.074 112 K HA -0.173 4.144 4.320 -0.004 0.000 0.209 112 K C 2.209 178.893 176.600 0.141 0.000 1.048 112 K CA 1.520 57.863 56.287 0.094 0.000 0.926 112 K CB -0.181 32.345 32.500 0.043 0.000 0.713 112 K HN 0.556 nan 8.250 nan 0.000 0.444 113 R N 0.057 120.660 120.500 0.171 0.000 2.127 113 R HA -0.016 4.322 4.340 -0.004 0.000 0.217 113 R C 2.192 178.676 176.300 0.306 0.000 1.074 113 R CA 0.342 56.590 56.100 0.246 0.000 0.991 113 R CB -0.170 30.340 30.300 0.350 0.000 0.895 113 R HN 0.059 nan 8.270 nan 0.000 0.450 114 L N 1.069 122.530 121.223 0.397 0.000 2.141 114 L HA -0.013 4.325 4.340 -0.004 0.000 0.209 114 L C 2.186 179.264 176.870 0.346 0.000 1.094 114 L CA 1.565 56.648 54.840 0.406 0.000 0.763 114 L CB -0.621 41.686 42.059 0.414 0.000 0.908 114 L HN 0.118 nan 8.230 nan 0.000 0.437 115 A N -0.281 122.761 122.820 0.369 0.000 1.892 115 A HA -0.245 4.073 4.320 -0.004 0.000 0.218 115 A C 2.457 180.143 177.584 0.170 0.000 1.188 115 A CA 2.224 54.403 52.037 0.235 0.000 0.631 115 A CB -1.214 17.879 19.000 0.154 0.000 0.822 115 A HN 0.562 nan 8.150 nan 0.000 0.447 116 A N -0.929 121.968 122.820 0.128 0.000 1.969 116 A HA 0.089 4.407 4.320 -0.004 0.000 0.218 116 A C 2.182 179.782 177.584 0.027 0.000 1.169 116 A CA 1.647 53.728 52.037 0.073 0.000 0.635 116 A CB -0.705 18.330 19.000 0.058 0.000 0.810 116 A HN 0.427 nan 8.150 nan 0.000 0.445 117 V N -0.220 119.714 119.914 0.034 0.000 2.453 117 V HA -0.167 3.951 4.120 -0.004 0.000 0.247 117 V C 3.001 179.056 176.094 -0.065 0.000 1.048 117 V CA 1.566 63.861 62.300 -0.008 0.000 1.049 117 V CB -1.233 30.604 31.823 0.023 0.000 0.672 117 V HN 0.585 nan 8.190 nan 0.000 0.457 118 A N 0.348 123.109 122.820 -0.099 0.000 1.883 118 A HA -0.260 4.058 4.320 -0.004 0.000 0.217 118 A C 2.423 179.817 177.584 -0.317 0.000 1.186 118 A CA 2.754 54.614 52.037 -0.293 0.000 0.624 118 A CB -1.119 17.478 19.000 -0.671 0.000 0.822 118 A HN 0.491 nan 8.150 nan 0.000 0.444 119 T N -0.110 114.328 114.554 -0.192 0.000 2.708 119 T HA -0.141 4.207 4.350 -0.004 0.000 0.266 119 T C 1.785 176.445 174.700 -0.067 0.000 1.037 119 T CA 1.787 63.884 62.100 -0.006 0.000 1.146 119 T CB -0.259 68.676 68.868 0.111 0.000 0.865 119 T HN 0.676 nan 8.240 nan 0.000 0.435 120 E N 0.136 120.287 120.200 -0.083 0.000 2.112 120 E HA -0.013 4.335 4.350 -0.004 0.000 0.190 120 E C 2.057 178.546 176.600 -0.185 0.000 0.979 120 E CA 0.651 56.989 56.400 -0.104 0.000 0.814 120 E CB 0.200 29.854 29.700 -0.077 0.000 0.762 120 E HN 0.197 nan 8.360 nan 0.000 0.460 121 K N -1.564 118.682 120.400 -0.256 0.000 2.435 121 K HA 0.183 4.501 4.320 -0.004 0.000 0.199 121 K C 1.080 177.271 176.600 -0.681 0.000 1.153 121 K CA 0.802 56.785 56.287 -0.507 0.000 0.974 121 K CB 1.674 33.901 32.500 -0.456 0.000 0.997 121 K HN 0.211 nan 8.250 nan 0.000 0.547 122 G N 1.982 110.570 108.800 -0.354 0.000 2.141 122 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.231 122 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.231 122 G C 0.162 175.007 174.900 -0.091 0.000 0.984 122 G CA 0.265 45.224 45.100 -0.235 0.000 0.660 122 G HN 0.160 nan 8.290 nan 0.000 0.525 123 V N 0.945 120.858 119.914 -0.003 0.000 2.788 123 V HA 0.433 4.550 4.120 -0.004 0.000 0.307 123 V C 0.751 176.860 176.094 0.025 0.000 1.069 123 V CA 0.493 62.851 62.300 0.097 0.000 1.173 123 V CB 0.597 32.511 31.823 0.151 0.000 0.925 123 V HN 0.312 nan 8.190 nan 0.000 0.492 124 I N 6.753 127.315 120.570 -0.014 0.000 2.404 124 I HA 0.348 4.516 4.170 -0.004 0.000 0.293 124 I C -0.391 175.908 176.117 0.304 0.000 0.992 124 I CA -0.738 60.614 61.300 0.087 0.000 1.149 124 I CB 1.655 39.558 38.000 -0.163 0.000 1.315 124 I HN 0.525 nan 8.210 nan 0.000 0.446 125 L N 6.517 127.959 121.223 0.365 0.000 2.331 125 L HA 0.304 4.642 4.340 -0.004 0.000 0.278 125 L C -0.001 177.093 176.870 0.374 0.000 1.106 125 L CA 0.460 55.453 54.840 0.254 0.000 0.824 125 L CB 0.614 42.635 42.059 -0.063 0.000 1.142 125 L HN 0.636 nan 8.230 nan 0.000 0.443 126 E N 4.871 125.254 120.200 0.306 0.000 2.141 126 E HA 0.272 4.620 4.350 -0.004 0.000 0.259 126 E C -1.509 175.112 176.600 0.036 0.000 0.883 126 E CA -0.888 55.638 56.400 0.211 0.000 0.744 126 E CB 1.131 31.017 29.700 0.310 0.000 1.150 126 E HN 0.644 nan 8.360 nan 0.000 0.420 127 L N 5.246 126.447 121.223 -0.036 0.000 2.281 127 L HA 0.311 4.649 4.340 -0.004 0.000 0.285 127 L C -0.538 176.282 176.870 -0.084 0.000 1.074 127 L CA -0.250 54.535 54.840 -0.092 0.000 0.817 127 L CB 0.801 42.785 42.059 -0.125 0.000 1.168 127 L HN 0.411 nan 8.230 nan 0.000 0.434 128 N N 5.162 123.813 118.700 -0.081 0.000 2.402 128 N HA 0.163 4.901 4.740 -0.004 0.000 0.252 128 N C -0.063 175.391 175.510 -0.093 0.000 1.118 128 N CA 0.032 53.035 53.050 -0.079 0.000 0.945 128 N CB 0.366 38.815 38.487 -0.063 0.000 1.147 128 N HN 0.742 nan 8.380 nan 0.000 0.495 129 L N 1.922 123.083 121.223 -0.103 0.000 2.741 129 L HA 0.183 4.521 4.340 -0.004 0.000 0.237 129 L C 0.672 177.453 176.870 -0.148 0.000 1.178 129 L CA -0.033 54.742 54.840 -0.108 0.000 0.973 129 L CB -0.147 41.858 42.059 -0.089 0.000 1.255 129 L HN 0.543 nan 8.230 nan 0.000 0.498 130 S N -2.956 112.652 115.700 -0.152 0.000 3.053 130 S HA 0.037 4.505 4.470 -0.004 0.000 0.255 130 S C 0.135 174.642 174.600 -0.156 0.000 0.976 130 S CA -0.557 57.518 58.200 -0.210 0.000 1.159 130 S CB -0.435 62.636 63.200 -0.215 0.000 1.110 130 S HN 0.265 nan 8.310 nan 0.000 0.633 131 C N 5.435 124.671 119.300 -0.106 0.000 2.663 131 C HA 0.477 4.935 4.460 -0.004 0.000 0.398 131 C C -1.401 173.553 174.990 -0.060 0.000 1.356 131 C CA -1.105 57.873 59.018 -0.067 0.000 1.629 131 C CB 0.185 27.897 27.740 -0.048 0.000 2.402 131 C HN 0.493 nan 8.230 nan 0.000 0.598 132 P HA 0.155 nan 4.420 nan 0.000 0.266 132 P C -0.020 177.285 177.300 0.008 0.000 1.381 132 P CA 0.552 63.643 63.100 -0.014 0.000 0.940 132 P CB -0.227 31.477 31.700 0.008 0.000 1.435 133 N N -1.233 117.470 118.700 0.004 0.000 2.159 133 N HA 0.099 4.836 4.740 -0.004 0.000 0.217 133 N C -0.501 175.016 175.510 0.011 0.000 1.223 133 N CA -0.149 52.911 53.050 0.017 0.000 0.896 133 N CB 0.919 39.421 38.487 0.025 0.000 1.064 133 N HN -0.153 nan 8.380 nan 0.000 0.518 134 V N 3.333 123.247 119.914 -0.000 0.000 2.408 134 V HA 0.238 4.356 4.120 -0.004 0.000 0.267 134 V C -2.112 173.979 176.094 -0.006 0.000 1.047 134 V CA -1.529 60.770 62.300 -0.002 0.000 0.937 134 V CB 0.608 32.426 31.823 -0.008 0.000 0.999 134 V HN -0.023 nan 8.190 nan 0.000 0.472 135 P HA 0.286 nan 4.420 nan 0.000 0.267 135 P C 0.965 178.256 177.300 -0.014 0.000 1.205 135 P CA 0.985 64.079 63.100 -0.010 0.000 0.765 135 P CB 0.765 32.462 31.700 -0.006 0.000 0.828 136 G N 2.222 111.010 108.800 -0.021 0.000 2.194 136 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.236 136 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.236 136 G C -0.003 174.886 174.900 -0.018 0.000 0.987 136 G CA -0.309 44.779 45.100 -0.020 0.000 0.635 136 G HN 0.547 nan 8.290 nan 0.000 0.520 137 K N 1.654 122.043 120.400 -0.018 0.000 2.527 137 K HA 0.398 4.716 4.320 -0.004 0.000 0.240 137 K C -2.551 174.038 176.600 -0.019 0.000 0.989 137 K CA -1.585 54.691 56.287 -0.019 0.000 0.985 137 K CB 2.448 34.935 32.500 -0.021 0.000 1.221 137 K HN 0.096 nan 8.250 nan 0.000 0.458 138 P HA -0.012 nan 4.420 nan 0.000 0.270 138 P C -0.614 176.671 177.300 -0.025 0.000 1.227 138 P CA -0.292 62.809 63.100 0.002 0.000 0.788 138 P CB 0.500 32.213 31.700 0.022 0.000 0.926 139 Q N 0.161 119.934 119.800 -0.045 0.000 2.247 139 Q HA 0.016 4.354 4.340 -0.004 0.000 0.288 139 Q C 1.193 177.116 176.000 -0.128 0.000 1.079 139 Q CA 0.225 55.923 55.803 -0.174 0.000 0.932 139 Q CB -0.074 28.372 28.738 -0.486 0.000 1.133 139 Q HN 0.129 nan 8.270 nan 0.000 0.377 140 V N 2.424 122.272 119.914 -0.111 0.000 2.392 140 V HA -0.303 3.815 4.120 -0.004 0.000 0.249 140 V C 1.675 177.738 176.094 -0.052 0.000 1.059 140 V CA 2.230 64.491 62.300 -0.064 0.000 1.051 140 V CB -0.645 31.143 31.823 -0.058 0.000 0.658 140 V HN 0.944 nan 8.190 nan 0.000 0.455 141 A N -2.020 120.741 122.820 -0.099 0.000 2.235 141 A HA -0.062 4.256 4.320 -0.004 0.000 0.208 141 A C 1.665 179.290 177.584 0.068 0.000 1.172 141 A CA 0.639 52.681 52.037 0.009 0.000 0.786 141 A CB -0.466 18.530 19.000 -0.005 0.000 0.804 141 A HN 0.577 nan 8.150 nan 0.000 0.479 142 Y N -0.365 119.872 120.300 -0.105 0.000 2.468 142 Y HA 0.210 4.757 4.550 -0.004 0.000 0.268 142 Y C 0.139 175.831 175.900 -0.347 0.000 1.177 142 Y CA -0.977 56.999 58.100 -0.206 0.000 1.265 142 Y CB 0.215 38.626 38.460 -0.081 0.000 1.103 142 Y HN 0.292 nan 8.280 nan 0.000 0.522 143 D N -0.676 119.632 120.400 -0.154 0.000 2.389 143 D HA 0.128 4.766 4.640 -0.004 0.000 0.256 143 D C 0.341 176.589 176.300 -0.086 0.000 1.239 143 D CA -0.394 53.522 54.000 -0.141 0.000 0.925 143 D CB 0.114 40.893 40.800 -0.034 0.000 1.145 143 D HN -0.114 nan 8.370 nan 0.000 0.542 144 F N 1.261 121.245 119.950 0.056 0.000 2.171 144 F HA -0.093 4.431 4.527 -0.004 0.000 0.300 144 F C 2.189 178.017 175.800 0.046 0.000 1.090 144 F CA 0.630 58.658 58.000 0.047 0.000 1.293 144 F CB -0.235 38.771 39.000 0.010 0.000 1.013 144 F HN 0.382 nan 8.300 nan 0.000 0.486 145 D N 0.128 120.647 120.400 0.197 0.000 2.097 145 D HA -0.159 4.478 4.640 -0.004 0.000 0.195 145 D C 2.339 178.698 176.300 0.099 0.000 0.989 145 D CA 1.422 55.499 54.000 0.128 0.000 0.827 145 D CB -0.168 40.684 40.800 0.087 0.000 0.966 145 D HN 0.216 nan 8.370 nan 0.000 0.456 146 A N 0.891 123.754 122.820 0.072 0.000 1.902 146 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 146 A C 2.307 179.920 177.584 0.048 0.000 1.181 146 A CA 1.773 53.837 52.037 0.044 0.000 0.623 146 A CB -0.671 18.340 19.000 0.018 0.000 0.818 146 A HN 0.347 nan 8.150 nan 0.000 0.443 147 M N -0.835 118.814 119.600 0.082 0.000 2.086 147 M HA -0.187 4.291 4.480 -0.004 0.000 0.261 147 M C 2.345 178.686 176.300 0.069 0.000 1.067 147 M CA 2.186 57.535 55.300 0.081 0.000 1.116 147 M CB -0.197 32.508 32.600 0.174 0.000 1.348 147 M HN 0.480 nan 8.290 nan 0.000 0.407 148 R N -0.267 120.313 120.500 0.134 0.000 2.081 148 R HA -0.177 4.160 4.340 -0.004 0.000 0.235 148 R C 2.226 178.605 176.300 0.131 0.000 1.131 148 R CA 1.854 58.060 56.100 0.177 0.000 0.960 148 R CB -0.300 30.125 30.300 0.209 0.000 0.856 148 R HN 0.532 nan 8.270 nan 0.000 0.436 149 Q N 0.034 119.887 119.800 0.089 0.000 2.084 149 Q HA -0.219 4.119 4.340 -0.004 0.000 0.202 149 Q C 2.350 178.361 176.000 0.019 0.000 0.978 149 Q CA 1.659 57.498 55.803 0.061 0.000 0.844 149 Q CB -0.495 28.270 28.738 0.044 0.000 0.898 149 Q HN 0.469 nan 8.270 nan 0.000 0.426 150 C N 0.514 119.807 119.300 -0.013 0.000 2.432 150 C HA -0.126 4.332 4.460 -0.004 0.000 0.277 150 C C 2.769 177.695 174.990 -0.107 0.000 1.249 150 C CA 0.613 59.595 59.018 -0.059 0.000 1.725 150 C CB -1.112 26.587 27.740 -0.068 0.000 2.028 150 C HN 0.457 nan 8.230 nan 0.000 0.477 151 L N 0.227 121.342 121.223 -0.180 0.000 2.083 151 L HA -0.121 4.216 4.340 -0.004 0.000 0.209 151 L C 2.739 179.430 176.870 -0.299 0.000 1.083 151 L CA 2.050 56.640 54.840 -0.416 0.000 0.752 151 L CB -1.055 40.412 42.059 -0.985 0.000 0.899 151 L HN 0.393 nan 8.230 nan 0.000 0.433 152 T N -0.101 114.445 114.554 -0.013 0.000 2.746 152 T HA -0.148 4.199 4.350 -0.004 0.000 0.267 152 T C 2.024 176.793 174.700 0.115 0.000 1.039 152 T CA 1.336 63.575 62.100 0.232 0.000 1.142 152 T CB -0.207 68.812 68.868 0.250 0.000 0.866 152 T HN 0.444 nan 8.240 nan 0.000 0.444 153 A N 0.877 123.720 122.820 0.038 0.000 1.898 153 A HA -0.006 4.311 4.320 -0.004 0.000 0.216 153 A C 2.580 180.155 177.584 -0.015 0.000 1.181 153 A CA 1.153 53.196 52.037 0.010 0.000 0.620 153 A CB -0.942 18.048 19.000 -0.016 0.000 0.819 153 A HN 0.344 nan 8.150 nan 0.000 0.442 154 V N -0.232 119.642 119.914 -0.067 0.000 2.358 154 V HA -0.197 3.921 4.120 -0.004 0.000 0.246 154 V C 2.760 178.845 176.094 -0.015 0.000 1.047 154 V CA 2.281 64.502 62.300 -0.132 0.000 1.035 154 V CB -0.703 30.920 31.823 -0.334 0.000 0.658 154 V HN 0.544 nan 8.190 nan 0.000 0.452 155 S N -0.498 115.257 115.700 0.092 0.000 2.399 155 S HA -0.216 4.252 4.470 -0.004 0.000 0.231 155 S C 1.998 176.692 174.600 0.156 0.000 1.022 155 S CA 1.527 59.863 58.200 0.227 0.000 0.983 155 S CB -0.258 63.147 63.200 0.341 0.000 0.803 155 S HN 0.656 nan 8.310 nan 0.000 0.480 156 E N 1.142 121.408 120.200 0.110 0.000 2.204 156 E HA -0.085 4.263 4.350 -0.004 0.000 0.194 156 E C 1.615 178.248 176.600 0.055 0.000 0.989 156 E CA 1.112 57.557 56.400 0.075 0.000 0.824 156 E CB 0.058 29.794 29.700 0.060 0.000 0.756 156 E HN 0.466 nan 8.360 nan 0.000 0.477 157 V N -2.564 117.387 119.914 0.062 0.000 3.477 157 V HA 0.308 4.426 4.120 -0.004 0.000 0.297 157 V C -0.185 175.979 176.094 0.117 0.000 1.433 157 V CA -0.380 61.958 62.300 0.063 0.000 1.052 157 V CB -0.318 31.531 31.823 0.043 0.000 0.895 157 V HN 0.148 nan 8.190 nan 0.000 0.438 158 Y N 3.902 124.185 120.300 -0.028 0.000 2.749 158 Y HA 0.659 5.207 4.550 -0.004 0.000 0.343 158 Y C -2.614 173.300 175.900 0.024 0.000 1.015 158 Y CA -2.680 55.415 58.100 -0.008 0.000 1.270 158 Y CB 2.217 40.604 38.460 -0.123 0.000 1.097 158 Y HN 0.128 nan 8.280 nan 0.000 0.571 159 P HA 0.179 nan 4.420 nan 0.000 0.218 159 P C -1.209 175.700 177.300 -0.653 0.000 1.793 159 P CA 0.589 63.475 63.100 -0.356 0.000 0.941 159 P CB -0.274 31.223 31.700 -0.338 0.000 1.919 160 H N -1.829 117.127 119.070 -0.189 0.000 2.980 160 H HA 0.340 4.894 4.556 -0.003 0.000 0.367 160 H C 0.019 175.476 175.328 0.215 0.000 1.206 160 H CA -0.714 55.282 56.048 -0.086 0.000 1.126 160 H CB 1.582 31.154 29.762 -0.317 0.000 1.838 160 H HN -0.128 nan 8.280 nan 0.000 0.552 161 S N 1.690 117.591 115.700 0.335 0.000 2.560 161 S HA 0.267 4.735 4.470 -0.004 0.000 0.284 161 S C -0.751 174.146 174.600 0.496 0.000 1.327 161 S CA 0.092 58.474 58.200 0.303 0.000 1.055 161 S CB -0.260 63.073 63.200 0.222 0.000 0.868 161 S HN 0.419 nan 8.310 nan 0.000 0.506 162 F N -0.822 119.236 119.950 0.180 0.000 2.715 162 F HA 0.891 5.415 4.527 -0.004 0.000 0.318 162 F C -0.016 175.577 175.800 -0.344 0.000 1.141 162 F CA -1.175 56.878 58.000 0.087 0.000 0.950 162 F CB 0.831 39.882 39.000 0.084 0.000 1.374 162 F HN 0.612 nan 8.300 nan 0.000 0.477 163 G N -0.165 108.213 108.800 -0.703 0.000 2.600 163 G HA2 0.679 4.636 3.960 -0.004 0.000 0.303 163 G HA3 0.679 4.636 3.960 -0.004 0.000 0.303 163 G C -1.688 172.739 174.900 -0.788 0.000 1.253 163 G CA -0.733 43.245 45.100 -1.870 0.000 0.974 163 G HN 1.422 nan 8.290 nan 0.000 0.483 164 V N -1.735 117.757 119.914 -0.703 0.000 2.656 164 V HA 0.783 4.901 4.120 -0.004 0.000 0.307 164 V C -0.582 175.352 176.094 -0.267 0.000 1.051 164 V CA -1.479 60.621 62.300 -0.333 0.000 0.893 164 V CB 1.575 33.242 31.823 -0.259 0.000 0.999 164 V HN 0.667 nan 8.190 nan 0.000 0.426 165 K N 5.381 125.688 120.400 -0.155 0.000 2.262 165 K HA 0.619 4.937 4.320 -0.004 0.000 0.282 165 K C -0.449 176.077 176.600 -0.124 0.000 1.066 165 K CA -0.324 55.900 56.287 -0.105 0.000 0.901 165 K CB 0.899 33.365 32.500 -0.056 0.000 1.089 165 K HN 0.790 nan 8.250 nan 0.000 0.476 166 M N 6.206 125.727 119.600 -0.132 0.000 2.472 166 M HA 0.423 4.901 4.480 -0.004 0.000 0.331 166 M C -2.244 173.954 176.300 -0.171 0.000 1.170 166 M CA -2.807 52.403 55.300 -0.151 0.000 1.009 166 M CB 1.135 33.639 32.600 -0.160 0.000 1.672 166 M HN 0.491 nan 8.290 nan 0.000 0.453 167 P HA 0.323 nan 4.420 nan 0.000 0.276 167 P C -2.759 174.343 177.300 -0.331 0.000 1.252 167 P CA -1.300 61.588 63.100 -0.353 0.000 0.802 167 P CB -0.480 30.758 31.700 -0.771 0.000 1.035 168 P HA 0.173 nan 4.420 nan 0.000 0.275 168 P C -0.999 176.024 177.300 -0.462 0.000 1.227 168 P CA 0.302 63.257 63.100 -0.241 0.000 0.781 168 P CB 0.272 31.837 31.700 -0.224 0.000 0.906 169 Y N 0.675 120.935 120.300 -0.067 0.000 2.534 169 Y HA 0.432 4.980 4.550 -0.003 0.000 0.329 169 Y C 0.929 176.401 175.900 -0.714 0.000 1.154 169 Y CA -0.436 57.558 58.100 -0.177 0.000 1.192 169 Y CB 1.062 39.591 38.460 0.115 0.000 1.275 169 Y HN 0.231 nan 8.280 nan 0.000 0.491 170 F N -0.443 119.503 119.950 -0.007 0.000 2.825 170 F HA 0.243 4.768 4.527 -0.004 0.000 0.322 170 F C -0.870 174.792 175.800 -0.230 0.000 1.127 170 F CA -0.666 57.288 58.000 -0.077 0.000 1.164 170 F CB 0.640 39.622 39.000 -0.030 0.000 1.101 170 F HN 0.492 nan 8.300 nan 0.000 0.529 171 D N -2.628 117.546 120.400 -0.377 0.000 2.654 171 D HA 0.230 4.868 4.640 -0.004 0.000 0.231 171 D C 0.221 176.315 176.300 -0.343 0.000 1.239 171 D CA -0.687 53.152 54.000 -0.268 0.000 0.790 171 D CB 0.350 41.017 40.800 -0.222 0.000 1.480 171 D HN -0.082 nan 8.370 nan 0.000 0.442 172 F N 0.346 120.128 119.950 -0.279 0.000 2.234 172 F HA -0.030 4.495 4.527 -0.004 0.000 0.299 172 F C 2.606 178.374 175.800 -0.053 0.000 1.087 172 F CA 0.675 58.635 58.000 -0.067 0.000 1.340 172 F CB 0.108 39.140 39.000 0.055 0.000 1.031 172 F HN 0.580 nan 8.300 nan 0.000 0.500 173 A N -0.404 122.493 122.820 0.128 0.000 1.933 173 A HA -0.208 4.110 4.320 -0.004 0.000 0.218 173 A C 1.788 179.457 177.584 0.142 0.000 1.175 173 A CA 1.558 53.669 52.037 0.123 0.000 0.628 173 A CB -1.084 18.001 19.000 0.142 0.000 0.814 173 A HN 0.466 nan 8.150 nan 0.000 0.444 174 H N -2.496 116.522 119.070 -0.086 0.000 2.372 174 H HA -0.054 4.499 4.556 -0.004 0.000 0.301 174 H C 1.861 176.999 175.328 -0.317 0.000 1.065 174 H CA 1.060 57.039 56.048 -0.114 0.000 1.364 174 H CB -0.110 29.634 29.762 -0.030 0.000 1.406 174 H HN 0.513 nan 8.280 nan 0.000 0.521 175 F N 1.679 121.535 119.950 -0.156 0.000 2.095 175 F HA -0.202 4.323 4.527 -0.004 0.000 0.298 175 F C 2.174 177.732 175.800 -0.403 0.000 1.104 175 F CA 0.991 58.727 58.000 -0.439 0.000 1.232 175 F CB -0.627 38.047 39.000 -0.543 0.000 0.987 175 F HN 0.121 nan 8.300 nan 0.000 0.475 176 D N -0.061 120.293 120.400 -0.077 0.000 2.097 176 D HA -0.124 4.514 4.640 -0.004 0.000 0.195 176 D C 2.384 178.568 176.300 -0.193 0.000 0.989 176 D CA 1.520 55.450 54.000 -0.115 0.000 0.827 176 D CB -0.657 40.109 40.800 -0.056 0.000 0.966 176 D HN 0.216 nan 8.370 nan 0.000 0.456 177 A N 1.058 123.691 122.820 -0.311 0.000 1.877 177 A HA -0.038 4.280 4.320 -0.004 0.000 0.216 177 A C 2.314 179.458 177.584 -0.733 0.000 1.186 177 A CA 2.282 53.968 52.037 -0.586 0.000 0.620 177 A CB -0.734 17.736 19.000 -0.884 0.000 0.822 177 A HN 0.236 nan 8.150 nan 0.000 0.443 178 A N -0.159 122.253 122.820 -0.679 0.000 1.877 178 A HA 0.177 4.495 4.320 -0.004 0.000 0.216 178 A C 2.515 180.140 177.584 0.067 0.000 1.186 178 A CA 2.094 53.990 52.037 -0.235 0.000 0.620 178 A CB -1.044 18.015 19.000 0.098 0.000 0.822 178 A HN 1.058 nan 8.150 nan 0.000 0.443 179 A N -0.521 122.375 122.820 0.126 0.000 1.902 179 A HA -0.181 4.137 4.320 -0.004 0.000 0.217 179 A C 2.067 179.667 177.584 0.027 0.000 1.181 179 A CA 1.833 53.964 52.037 0.157 0.000 0.623 179 A CB -0.490 18.534 19.000 0.039 0.000 0.818 179 A HN 0.531 nan 8.150 nan 0.000 0.443 180 E N 0.459 120.624 120.200 -0.058 0.000 2.058 180 E HA -0.205 4.143 4.350 -0.004 0.000 0.194 180 E C 1.918 178.497 176.600 -0.036 0.000 0.997 180 E CA 1.685 58.044 56.400 -0.068 0.000 0.801 180 E CB -0.319 29.315 29.700 -0.110 0.000 0.746 180 E HN 0.667 nan 8.360 nan 0.000 0.450 181 I N 0.717 121.272 120.570 -0.025 0.000 2.142 181 I HA -0.303 3.865 4.170 -0.004 0.000 0.240 181 I C 2.669 178.908 176.117 0.203 0.000 1.078 181 I CA 0.860 62.211 61.300 0.084 0.000 1.343 181 I CB -0.291 37.767 38.000 0.097 0.000 1.046 181 I HN 0.101 nan 8.210 nan 0.000 0.405 182 L N 0.448 121.760 121.223 0.148 0.000 2.083 182 L HA -0.211 4.127 4.340 -0.004 0.000 0.209 182 L C 2.029 178.974 176.870 0.126 0.000 1.083 182 L CA 1.124 56.053 54.840 0.149 0.000 0.752 182 L CB -0.762 41.320 42.059 0.038 0.000 0.899 182 L HN 0.330 nan 8.230 nan 0.000 0.433 183 N N 0.187 118.918 118.700 0.053 0.000 2.520 183 N HA -0.145 4.593 4.740 -0.004 0.000 0.185 183 N C 1.451 176.928 175.510 -0.055 0.000 1.068 183 N CA 0.800 53.848 53.050 -0.003 0.000 0.911 183 N CB -0.036 38.437 38.487 -0.022 0.000 0.961 183 N HN 0.477 nan 8.380 nan 0.000 0.446 184 E N -0.854 119.285 120.200 -0.101 0.000 2.427 184 E HA 0.009 4.357 4.350 -0.004 0.000 0.196 184 E C -0.496 175.788 176.600 -0.527 0.000 1.028 184 E CA 0.344 56.545 56.400 -0.331 0.000 0.864 184 E CB 0.117 29.513 29.700 -0.508 0.000 0.813 184 E HN 0.219 nan 8.360 nan 0.000 0.514 185 F N 0.447 120.365 119.950 -0.053 0.000 2.359 185 F HA 0.262 4.787 4.527 -0.003 0.000 0.369 185 F C -1.849 173.892 175.800 -0.098 0.000 1.084 185 F CA -2.662 55.300 58.000 -0.064 0.000 1.096 185 F CB 1.447 40.399 39.000 -0.081 0.000 1.335 185 F HN -0.130 nan 8.300 nan 0.000 0.457 186 P HA -0.211 nan 4.420 nan 0.000 0.219 186 P C 1.480 178.777 177.300 -0.005 0.000 1.146 186 P CA 1.204 64.306 63.100 0.003 0.000 0.808 186 P CB 0.153 31.851 31.700 -0.002 0.000 0.779 187 Q N -0.628 119.183 119.800 0.018 0.000 2.369 187 Q HA -0.008 4.330 4.340 -0.004 0.000 0.206 187 Q C 0.462 176.267 176.000 -0.324 0.000 0.963 187 Q CA 0.808 56.596 55.803 -0.026 0.000 0.894 187 Q CB -0.991 27.828 28.738 0.134 0.000 0.965 187 Q HN 0.098 nan 8.270 nan 0.000 0.475 188 V N 3.595 123.249 119.914 -0.433 0.000 2.364 188 V HA 0.006 4.124 4.120 -0.004 0.000 0.252 188 V C 1.041 176.931 176.094 -0.340 0.000 1.075 188 V CA 0.182 62.083 62.300 -0.666 0.000 1.033 188 V CB 0.692 32.177 31.823 -0.564 0.000 1.116 188 V HN 0.271 nan 8.190 nan 0.000 0.488 189 Q N 3.311 122.950 119.800 -0.268 0.000 2.384 189 Q HA 0.222 4.560 4.340 -0.004 0.000 0.207 189 Q C 0.102 176.127 176.000 0.041 0.000 0.904 189 Q CA 0.462 56.237 55.803 -0.047 0.000 0.933 189 Q CB 0.821 29.606 28.738 0.079 0.000 1.077 189 Q HN 0.811 nan 8.270 nan 0.000 0.522 190 F N -1.743 118.063 119.950 -0.241 0.000 2.613 190 F HA 0.687 5.212 4.527 -0.003 0.000 0.310 190 F C -1.101 174.467 175.800 -0.387 0.000 1.085 190 F CA -1.523 56.259 58.000 -0.363 0.000 0.945 190 F CB 1.122 39.684 39.000 -0.731 0.000 1.298 190 F HN -0.269 nan 8.300 nan 0.000 0.455 191 I N 2.029 122.478 120.570 -0.201 0.000 2.447 191 I HA 0.338 4.505 4.170 -0.004 0.000 0.287 191 I C -0.885 175.169 176.117 -0.106 0.000 1.023 191 I CA -0.681 60.463 61.300 -0.259 0.000 1.083 191 I CB 2.381 40.210 38.000 -0.285 0.000 1.245 191 I HN 0.675 nan 8.210 nan 0.000 0.434 192 T N 4.891 119.389 114.554 -0.094 0.000 2.733 192 T HA 0.306 4.654 4.350 -0.004 0.000 0.294 192 T C -0.489 174.210 174.700 -0.002 0.000 0.956 192 T CA -0.244 61.878 62.100 0.037 0.000 0.987 192 T CB 0.291 69.213 68.868 0.090 0.000 0.920 192 T HN 0.517 nan 8.240 nan 0.000 0.470 193 C N 5.987 125.323 119.300 0.059 0.000 2.293 193 C HA 0.762 5.220 4.460 -0.004 0.000 0.323 193 C C 0.263 175.330 174.990 0.129 0.000 1.240 193 C CA -1.076 57.990 59.018 0.080 0.000 1.497 193 C CB -1.538 26.286 27.740 0.141 0.000 2.171 193 C HN 0.925 nan 8.230 nan 0.000 0.465 194 I N 0.710 121.344 120.570 0.106 0.000 3.095 194 I HA 0.598 4.766 4.170 -0.004 0.000 0.310 194 I C -0.526 175.615 176.117 0.039 0.000 1.196 194 I CA -0.544 60.792 61.300 0.059 0.000 0.985 194 I CB 1.297 39.341 38.000 0.074 0.000 1.250 194 I HN 0.389 nan 8.210 nan 0.000 0.446 195 N N 1.468 120.168 118.700 0.001 0.000 2.285 195 N HA 0.249 4.987 4.740 -0.004 0.000 0.262 195 N C -0.097 175.433 175.510 0.034 0.000 1.299 195 N CA -0.055 52.994 53.050 -0.000 0.000 0.930 195 N CB 1.058 39.517 38.487 -0.047 0.000 1.157 195 N HN 0.775 nan 8.380 nan 0.000 0.532 196 S N 0.149 115.873 115.700 0.040 0.000 2.572 196 S HA 0.128 4.596 4.470 -0.004 0.000 0.267 196 S C 0.565 175.226 174.600 0.101 0.000 1.361 196 S CA -0.248 57.993 58.200 0.070 0.000 1.009 196 S CB 0.185 63.416 63.200 0.053 0.000 0.888 196 S HN 0.340 nan 8.310 nan 0.000 0.553 197 I N 2.076 122.725 120.570 0.132 0.000 2.379 197 I HA 0.186 4.354 4.170 -0.004 0.000 0.290 197 I C 1.220 177.412 176.117 0.125 0.000 1.063 197 I CA -0.243 61.170 61.300 0.187 0.000 1.351 197 I CB -0.083 38.036 38.000 0.199 0.000 1.410 197 I HN 0.652 nan 8.210 nan 0.000 0.505 198 G N 4.721 113.617 108.800 0.160 0.000 2.483 198 G HA2 0.035 3.992 3.960 -0.004 0.000 0.248 198 G HA3 0.035 3.992 3.960 -0.004 0.000 0.248 198 G C 0.469 175.434 174.900 0.108 0.000 1.248 198 G CA -0.279 44.894 45.100 0.122 0.000 0.838 198 G HN 0.846 nan 8.290 nan 0.000 0.566 199 N N -0.436 118.330 118.700 0.110 0.000 2.725 199 N HA -0.144 4.594 4.740 -0.004 0.000 0.251 199 N C 0.894 176.516 175.510 0.186 0.000 1.031 199 N CA 1.073 54.237 53.050 0.189 0.000 0.720 199 N CB -1.001 37.589 38.487 0.171 0.000 0.930 199 N HN 0.941 nan 8.380 nan 0.000 0.543 200 G N -0.317 108.508 108.800 0.040 0.000 2.616 200 G HA2 0.510 4.468 3.960 -0.004 0.000 0.268 200 G HA3 0.510 4.468 3.960 -0.004 0.000 0.268 200 G C -0.153 174.634 174.900 -0.188 0.000 1.213 200 G CA -0.372 44.678 45.100 -0.084 0.000 0.926 200 G HN 0.246 nan 8.290 nan 0.000 0.523 201 L N 0.612 121.654 121.223 -0.302 0.000 2.491 201 L HA 0.515 4.853 4.340 -0.004 0.000 0.267 201 L C -0.683 176.013 176.870 -0.289 0.000 0.971 201 L CA -0.521 54.052 54.840 -0.445 0.000 0.857 201 L CB 2.029 43.648 42.059 -0.734 0.000 1.226 201 L HN 0.295 nan 8.230 nan 0.000 0.408 202 V N 6.308 126.085 119.914 -0.229 0.000 2.427 202 V HA 0.548 4.666 4.120 -0.004 0.000 0.286 202 V C 0.070 176.085 176.094 -0.132 0.000 1.034 202 V CA -0.300 61.909 62.300 -0.152 0.000 0.893 202 V CB 1.632 33.388 31.823 -0.113 0.000 0.982 202 V HN 0.595 nan 8.190 nan 0.000 0.452 203 I N 3.308 123.820 120.570 -0.098 0.000 2.498 203 I HA 0.375 4.543 4.170 -0.004 0.000 0.290 203 I C -0.752 175.337 176.117 -0.047 0.000 1.032 203 I CA -0.558 60.695 61.300 -0.078 0.000 1.073 203 I CB 2.213 40.165 38.000 -0.080 0.000 1.251 203 I HN 0.560 nan 8.210 nan 0.000 0.426 204 D N 4.120 124.497 120.400 -0.037 0.000 2.280 204 D HA 0.441 5.079 4.640 -0.004 0.000 0.243 204 D C 0.872 177.160 176.300 -0.020 0.000 1.129 204 D CA -0.137 53.850 54.000 -0.023 0.000 0.848 204 D CB 1.872 42.661 40.800 -0.018 0.000 1.107 204 D HN 0.627 nan 8.370 nan 0.000 0.471 205 A N 3.854 126.665 122.820 -0.015 0.000 1.933 205 A HA -0.179 4.139 4.320 -0.004 0.000 0.218 205 A C 1.914 179.492 177.584 -0.010 0.000 1.175 205 A CA 1.384 53.413 52.037 -0.013 0.000 0.628 205 A CB -0.529 18.465 19.000 -0.010 0.000 0.814 205 A HN 0.787 nan 8.150 nan 0.000 0.444 206 E N -0.444 119.751 120.200 -0.008 0.000 2.031 206 E HA -0.178 4.170 4.350 -0.004 0.000 0.193 206 E C 1.985 178.581 176.600 -0.006 0.000 0.994 206 E CA 1.867 58.263 56.400 -0.006 0.000 0.800 206 E CB -0.118 29.580 29.700 -0.004 0.000 0.752 206 E HN 0.716 nan 8.360 nan 0.000 0.447 207 T N -2.238 112.312 114.554 -0.007 0.000 3.100 207 T HA 0.057 4.404 4.350 -0.004 0.000 0.253 207 T C 0.264 174.958 174.700 -0.009 0.000 1.118 207 T CA 0.559 62.655 62.100 -0.007 0.000 1.058 207 T CB -0.141 68.723 68.868 -0.006 0.000 0.953 207 T HN 0.304 nan 8.240 nan 0.000 0.515 208 E N 0.531 120.723 120.200 -0.013 0.000 2.539 208 E HA -0.153 4.195 4.350 -0.004 0.000 0.253 208 E C -0.675 175.914 176.600 -0.019 0.000 1.145 208 E CA 0.361 56.752 56.400 -0.016 0.000 0.738 208 E CB -1.970 27.723 29.700 -0.011 0.000 1.308 208 E HN 0.590 nan 8.360 nan 0.000 0.409 209 S N -0.462 115.224 115.700 -0.022 0.000 2.570 209 S HA 0.555 5.023 4.470 -0.004 0.000 0.286 209 S C 0.234 174.811 174.600 -0.039 0.000 1.099 209 S CA -0.508 57.677 58.200 -0.025 0.000 0.913 209 S CB 2.336 65.527 63.200 -0.015 0.000 1.085 209 S HN 0.359 nan 8.310 nan 0.000 0.480 210 V N 0.807 120.692 119.914 -0.048 0.000 3.376 210 V HA 0.380 4.498 4.120 -0.004 0.000 0.303 210 V C 1.110 177.176 176.094 -0.047 0.000 1.100 210 V CA 0.186 62.446 62.300 -0.068 0.000 1.126 210 V CB 0.405 32.180 31.823 -0.080 0.000 1.085 210 V HN 0.936 nan 8.190 nan 0.000 0.480 211 V N 0.345 120.226 119.914 -0.056 0.000 3.605 211 V HA 0.444 4.562 4.120 -0.004 0.000 0.284 211 V C 0.616 176.692 176.094 -0.029 0.000 1.386 211 V CA 0.674 62.951 62.300 -0.039 0.000 1.053 211 V CB -0.902 30.893 31.823 -0.046 0.000 0.857 211 V HN 0.907 nan 8.190 nan 0.000 0.436 212 I N -2.689 117.863 120.570 -0.030 0.000 2.689 212 I HA 0.576 4.744 4.170 -0.004 0.000 0.299 212 I C 0.850 176.971 176.117 0.007 0.000 1.059 212 I CA -0.907 60.389 61.300 -0.008 0.000 1.055 212 I CB 2.357 40.350 38.000 -0.012 0.000 1.243 212 I HN -0.055 nan 8.210 nan 0.000 0.425 213 K N 2.776 123.189 120.400 0.021 0.000 2.076 213 K HA 0.260 4.578 4.320 -0.004 0.000 0.204 213 K C -1.541 175.081 176.600 0.036 0.000 1.051 213 K CA 0.376 56.678 56.287 0.026 0.000 0.949 213 K CB -0.800 31.716 32.500 0.026 0.000 0.726 213 K HN 0.550 nan 8.250 nan 0.000 0.443 214 P HA 0.043 nan 4.420 nan 0.000 0.272 214 P C -1.135 176.207 177.300 0.071 0.000 1.230 214 P CA 0.263 63.391 63.100 0.047 0.000 0.788 214 P CB 0.580 32.306 31.700 0.043 0.000 0.949 215 K N 0.857 121.299 120.400 0.070 0.000 3.071 215 K HA -0.263 4.054 4.320 -0.004 0.000 0.265 215 K C -0.197 176.523 176.600 0.200 0.000 1.060 215 K CA 0.533 56.877 56.287 0.095 0.000 0.767 215 K CB -1.625 30.931 32.500 0.094 0.000 1.241 215 K HN 0.464 nan 8.250 nan 0.000 0.486 216 Q N -2.663 117.229 119.800 0.154 0.000 2.461 216 Q HA -0.275 4.063 4.340 -0.004 0.000 0.264 216 Q C 0.840 176.945 176.000 0.175 0.000 1.085 216 Q CA 1.779 57.692 55.803 0.184 0.000 1.006 216 Q CB -1.831 27.051 28.738 0.241 0.000 1.437 216 Q HN 0.947 nan 8.270 nan 0.000 0.514 217 G N -2.760 106.105 108.800 0.108 0.000 2.195 217 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.246 217 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.246 217 G C -0.104 174.751 174.900 -0.075 0.000 0.984 217 G CA -0.169 44.918 45.100 -0.021 0.000 0.633 217 G HN 0.305 nan 8.290 nan 0.000 0.525 218 F N 1.557 121.491 119.950 -0.027 0.000 2.456 218 F HA 0.569 5.095 4.527 -0.003 0.000 0.358 218 F C 1.137 176.919 175.800 -0.031 0.000 1.095 218 F CA 0.870 58.851 58.000 -0.032 0.000 1.216 218 F CB 1.593 40.578 39.000 -0.024 0.000 1.125 218 F HN 0.360 nan 8.300 nan 0.000 0.549 219 G N 1.004 109.864 108.800 0.098 0.000 2.649 219 G HA2 0.513 4.471 3.960 -0.004 0.000 0.290 219 G HA3 0.513 4.471 3.960 -0.004 0.000 0.290 219 G C -0.989 173.922 174.900 0.019 0.000 1.426 219 G CA -0.660 44.469 45.100 0.048 0.000 0.794 219 G HN 0.828 nan 8.290 nan 0.000 0.483 220 G N -0.593 108.216 108.800 0.015 0.000 2.380 220 G HA2 0.509 4.467 3.960 -0.004 0.000 0.262 220 G HA3 0.509 4.467 3.960 -0.004 0.000 0.262 220 G C -0.000 174.891 174.900 -0.014 0.000 1.243 220 G CA -0.369 44.741 45.100 0.016 0.000 0.865 220 G HN 0.569 nan 8.290 nan 0.000 0.513 221 L N 1.955 123.171 121.223 -0.013 0.000 2.312 221 L HA 0.659 4.997 4.340 -0.004 0.000 0.281 221 L C 0.965 177.879 176.870 0.074 0.000 1.070 221 L CA -0.444 54.385 54.840 -0.019 0.000 0.805 221 L CB 1.465 43.455 42.059 -0.115 0.000 1.174 221 L HN 0.641 nan 8.230 nan 0.000 0.434 222 G N 0.299 109.171 108.800 0.120 0.000 2.818 222 G HA2 0.710 4.668 3.960 -0.004 0.000 0.286 222 G HA3 0.710 4.668 3.960 -0.004 0.000 0.286 222 G C -0.237 174.803 174.900 0.233 0.000 1.364 222 G CA -0.158 45.033 45.100 0.152 0.000 0.938 222 G HN 0.953 nan 8.290 nan 0.000 0.490 223 G N -0.233 108.687 108.800 0.200 0.000 2.488 223 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.237 223 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.237 223 G C 1.116 176.220 174.900 0.341 0.000 1.209 223 G CA 0.524 45.796 45.100 0.286 0.000 0.929 223 G HN 0.821 nan 8.290 nan 0.000 0.578 224 R N -0.788 119.882 120.500 0.284 0.000 2.120 224 R HA -0.042 4.296 4.340 -0.004 0.000 0.234 224 R C 2.381 178.725 176.300 0.073 0.000 1.123 224 R CA 1.966 58.124 56.100 0.097 0.000 0.975 224 R CB -0.379 29.831 30.300 -0.149 0.000 0.866 224 R HN 0.554 nan 8.270 nan 0.000 0.446 225 Y N 0.366 120.732 120.300 0.110 0.000 2.241 225 Y HA -0.203 4.345 4.550 -0.002 0.000 0.286 225 Y C 2.306 178.274 175.900 0.114 0.000 1.166 225 Y CA 1.518 59.672 58.100 0.090 0.000 1.203 225 Y CB -0.281 38.223 38.460 0.073 0.000 0.977 225 Y HN -0.006 nan 8.280 nan 0.000 0.529 226 V N -2.917 117.176 119.914 0.298 0.000 3.578 226 V HA 0.118 4.236 4.120 -0.004 0.000 0.290 226 V C 1.685 177.904 176.094 0.209 0.000 1.376 226 V CA 0.174 62.622 62.300 0.246 0.000 1.083 226 V CB -0.301 31.658 31.823 0.226 0.000 0.911 226 V HN 0.234 nan 8.190 nan 0.000 0.433 227 L N 1.670 123.009 121.223 0.194 0.000 2.017 227 L HA 0.153 4.491 4.340 -0.004 0.000 0.208 227 L C -0.130 176.802 176.870 0.103 0.000 1.073 227 L CA 2.519 57.459 54.840 0.165 0.000 0.745 227 L CB -1.491 40.666 42.059 0.163 0.000 0.894 227 L HN 0.261 nan 8.230 nan 0.000 0.432 228 P HA -0.078 nan 4.420 nan 0.000 0.217 228 P C 1.573 178.943 177.300 0.117 0.000 1.150 228 P CA 1.635 64.791 63.100 0.094 0.000 0.832 228 P CB -0.113 31.653 31.700 0.110 0.000 0.787 229 T N -0.477 114.175 114.554 0.165 0.000 2.708 229 T HA -0.157 4.191 4.350 -0.004 0.000 0.266 229 T C 1.888 176.664 174.700 0.127 0.000 1.037 229 T CA 1.718 63.927 62.100 0.182 0.000 1.146 229 T CB -0.954 68.068 68.868 0.257 0.000 0.865 229 T HN 0.037 nan 8.240 nan 0.000 0.435 230 A N 1.384 124.281 122.820 0.128 0.000 1.877 230 A HA -0.013 4.305 4.320 -0.004 0.000 0.216 230 A C 2.323 179.927 177.584 0.034 0.000 1.186 230 A CA 1.294 53.410 52.037 0.132 0.000 0.620 230 A CB -0.937 18.206 19.000 0.237 0.000 0.822 230 A HN 0.478 nan 8.150 nan 0.000 0.443 231 L N -0.758 120.408 121.223 -0.095 0.000 2.079 231 L HA -0.230 4.108 4.340 -0.004 0.000 0.210 231 L C 3.101 179.927 176.870 -0.073 0.000 1.081 231 L CA 1.083 55.816 54.840 -0.179 0.000 0.752 231 L CB -0.662 41.286 42.059 -0.186 0.000 0.896 231 L HN 0.459 nan 8.230 nan 0.000 0.433 232 A N 0.186 123.004 122.820 -0.003 0.000 1.877 232 A HA -0.223 4.095 4.320 -0.004 0.000 0.216 232 A C 2.127 179.637 177.584 -0.123 0.000 1.186 232 A CA 1.951 53.990 52.037 0.003 0.000 0.620 232 A CB -0.636 18.454 19.000 0.151 0.000 0.822 232 A HN 0.475 nan 8.150 nan 0.000 0.443 233 N N -0.063 118.635 118.700 -0.003 0.000 2.142 233 N HA -0.109 4.629 4.740 -0.004 0.000 0.186 233 N C 1.806 177.382 175.510 0.110 0.000 1.023 233 N CA 1.534 54.616 53.050 0.053 0.000 0.852 233 N CB -0.238 38.403 38.487 0.256 0.000 0.998 233 N HN 0.267 nan 8.380 nan 0.000 0.424 234 V N 2.237 122.205 119.914 0.090 0.000 2.255 234 V HA -0.242 3.876 4.120 -0.004 0.000 0.247 234 V C 2.250 178.375 176.094 0.052 0.000 1.051 234 V CA 1.597 63.959 62.300 0.104 0.000 1.018 234 V CB -0.651 31.213 31.823 0.068 0.000 0.641 234 V HN 0.447 nan 8.190 nan 0.000 0.445 235 N N -0.106 118.559 118.700 -0.059 0.000 2.216 235 N HA -0.127 4.611 4.740 -0.004 0.000 0.183 235 N C 1.900 177.321 175.510 -0.148 0.000 1.017 235 N CA 1.311 54.319 53.050 -0.070 0.000 0.861 235 N CB 0.024 38.449 38.487 -0.103 0.000 0.986 235 N HN 0.452 nan 8.380 nan 0.000 0.428 236 A N 0.518 123.083 122.820 -0.424 0.000 1.883 236 A HA -0.109 4.209 4.320 -0.004 0.000 0.217 236 A C 1.806 179.001 177.584 -0.649 0.000 1.186 236 A CA 1.119 52.654 52.037 -0.836 0.000 0.624 236 A CB -0.878 16.950 19.000 -1.954 0.000 0.822 236 A HN 0.333 nan 8.150 nan 0.000 0.444 237 F N -2.334 117.460 119.950 -0.260 0.000 2.293 237 F HA -0.016 4.508 4.527 -0.004 0.000 0.297 237 F C 2.124 177.895 175.800 -0.049 0.000 1.089 237 F CA 1.010 58.941 58.000 -0.116 0.000 1.377 237 F CB -0.768 38.205 39.000 -0.045 0.000 1.051 237 F HN 0.389 nan 8.300 nan 0.000 0.511 238 Y N 1.373 121.691 120.300 0.029 0.000 2.114 238 Y HA -0.268 4.281 4.550 -0.003 0.000 0.282 238 Y C 2.471 178.342 175.900 -0.048 0.000 1.165 238 Y CA 1.712 59.808 58.100 -0.007 0.000 1.148 238 Y CB -0.348 38.093 38.460 -0.031 0.000 0.972 238 Y HN -0.102 nan 8.280 nan 0.000 0.504 239 R N -0.498 119.976 120.500 -0.043 0.000 2.075 239 R HA -0.083 4.255 4.340 -0.004 0.000 0.232 239 R C 2.280 178.479 176.300 -0.169 0.000 1.126 239 R CA 1.692 57.715 56.100 -0.130 0.000 0.963 239 R CB -0.207 30.027 30.300 -0.110 0.000 0.858 239 R HN 0.306 nan 8.270 nan 0.000 0.435 240 R N -0.961 119.441 120.500 -0.164 0.000 2.254 240 R HA 0.135 4.473 4.340 -0.004 0.000 0.195 240 R C 0.259 176.514 176.300 -0.074 0.000 0.957 240 R CA 0.261 56.279 56.100 -0.137 0.000 1.024 240 R CB 0.602 30.786 30.300 -0.194 0.000 0.952 240 R HN 0.098 nan 8.270 nan 0.000 0.484 241 C N 1.834 121.100 119.300 -0.056 0.000 3.075 241 C HA 0.282 4.740 4.460 -0.004 0.000 0.262 241 C C -1.433 173.494 174.990 -0.106 0.000 1.371 241 C CA -1.340 57.658 59.018 -0.033 0.000 1.594 241 C CB 0.861 28.635 27.740 0.057 0.000 1.849 241 C HN 0.267 nan 8.230 nan 0.000 0.475 242 P HA -0.077 nan 4.420 nan 0.000 0.222 242 P C 1.457 178.683 177.300 -0.123 0.000 1.147 242 P CA 1.460 64.445 63.100 -0.190 0.000 0.790 242 P CB 0.206 31.814 31.700 -0.155 0.000 0.780 243 G N -0.554 108.200 108.800 -0.077 0.000 2.848 243 G HA2 -0.033 3.925 3.960 -0.004 0.000 0.208 243 G HA3 -0.033 3.925 3.960 -0.004 0.000 0.208 243 G C 0.586 175.471 174.900 -0.025 0.000 1.152 243 G CA 0.076 45.149 45.100 -0.045 0.000 0.789 243 G HN 0.305 nan 8.290 nan 0.000 0.531 244 K N -0.455 119.929 120.400 -0.027 0.000 2.350 244 K HA 0.605 4.923 4.320 -0.004 0.000 0.241 244 K C -0.878 175.750 176.600 0.046 0.000 0.994 244 K CA -0.855 55.435 56.287 0.005 0.000 0.839 244 K CB 2.249 34.739 32.500 -0.017 0.000 1.244 244 K HN -0.056 nan 8.250 nan 0.000 0.443 245 L N 1.945 123.230 121.223 0.104 0.000 2.357 245 L HA 0.415 4.753 4.340 -0.004 0.000 0.273 245 L C -0.272 176.713 176.870 0.192 0.000 1.080 245 L CA -0.930 54.018 54.840 0.180 0.000 0.803 245 L CB 0.491 42.706 42.059 0.259 0.000 1.174 245 L HN 0.306 nan 8.230 nan 0.000 0.443 246 I N 1.893 122.620 120.570 0.263 0.000 2.433 246 I HA 0.382 4.550 4.170 -0.004 0.000 0.292 246 I C -0.527 175.837 176.117 0.411 0.000 1.001 246 I CA -0.384 61.070 61.300 0.256 0.000 1.119 246 I CB 1.453 39.601 38.000 0.247 0.000 1.289 246 I HN 0.243 nan 8.210 nan 0.000 0.438 247 F N 3.212 123.172 119.950 0.017 0.000 2.420 247 F HA 0.627 5.152 4.527 -0.003 0.000 0.342 247 F C 0.961 176.739 175.800 -0.036 0.000 1.113 247 F CA -1.395 56.554 58.000 -0.086 0.000 1.059 247 F CB 1.639 40.544 39.000 -0.159 0.000 1.128 247 F HN 0.458 nan 8.300 nan 0.000 0.475 248 G N 1.090 109.942 108.800 0.087 0.000 2.377 248 G HA2 0.464 4.422 3.960 -0.004 0.000 0.299 248 G HA3 0.464 4.422 3.960 -0.004 0.000 0.299 248 G C -1.426 173.395 174.900 -0.131 0.000 1.150 248 G CA -0.397 44.754 45.100 0.085 0.000 0.847 248 G HN 0.829 nan 8.290 nan 0.000 0.501 249 C N 1.090 120.372 119.300 -0.031 0.000 2.642 249 C HA 0.907 5.365 4.460 -0.004 0.000 0.344 249 C C 0.004 175.040 174.990 0.076 0.000 1.110 249 C CA 0.668 59.653 59.018 -0.054 0.000 1.298 249 C CB 0.385 28.133 27.740 0.013 0.000 1.827 249 C HN 1.965 nan 8.230 nan 0.000 0.467 250 G N 3.467 112.302 108.800 0.057 0.000 2.944 250 G HA2 0.494 4.452 3.960 -0.004 0.000 0.471 250 G HA3 0.494 4.452 3.960 -0.004 0.000 0.471 250 G C 0.521 175.574 174.900 0.254 0.000 1.388 250 G CA 0.541 45.743 45.100 0.170 0.000 1.087 250 G HN 2.530 nan 8.290 nan 0.000 0.596 251 G N -0.698 108.211 108.800 0.182 0.000 2.148 251 G HA2 0.004 3.962 3.960 -0.004 0.000 0.254 251 G HA3 0.004 3.962 3.960 -0.004 0.000 0.254 251 G C 0.523 175.579 174.900 0.260 0.000 0.981 251 G CA 0.660 45.914 45.100 0.257 0.000 0.670 251 G HN 1.838 nan 8.290 nan 0.000 0.528 252 V N 0.616 120.582 119.914 0.087 0.000 2.389 252 V HA 0.473 4.591 4.120 -0.004 0.000 0.264 252 V C 0.903 176.955 176.094 -0.070 0.000 1.049 252 V CA 0.155 62.510 62.300 0.092 0.000 0.932 252 V CB 0.628 32.481 31.823 0.050 0.000 1.011 252 V HN 0.327 nan 8.190 nan 0.000 0.475 253 Y N 2.238 122.570 120.300 0.053 0.000 2.467 253 Y HA 0.189 4.736 4.550 -0.005 0.000 0.259 253 Y C 1.383 177.274 175.900 -0.016 0.000 1.084 253 Y CA 0.280 58.383 58.100 0.004 0.000 1.275 253 Y CB 0.871 39.336 38.460 0.007 0.000 1.208 253 Y HN 0.702 nan 8.280 nan 0.000 0.511 254 T N -3.938 110.726 114.554 0.182 0.000 2.887 254 T HA 0.489 4.837 4.350 -0.004 0.000 0.292 254 T C 1.299 176.085 174.700 0.143 0.000 1.087 254 T CA -0.274 61.893 62.100 0.112 0.000 1.009 254 T CB 1.393 70.326 68.868 0.107 0.000 1.203 254 T HN 0.077 nan 8.240 nan 0.000 0.518 255 G N -0.266 108.607 108.800 0.121 0.000 2.450 255 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.220 255 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.220 255 G C 1.102 176.151 174.900 0.249 0.000 1.130 255 G CA 1.082 46.314 45.100 0.219 0.000 0.760 255 G HN 0.921 nan 8.290 nan 0.000 0.557 256 E N 0.359 120.663 120.200 0.173 0.000 2.072 256 E HA -0.136 4.212 4.350 -0.004 0.000 0.191 256 E C 1.827 178.593 176.600 0.276 0.000 0.985 256 E CA 1.110 57.623 56.400 0.188 0.000 0.801 256 E CB 0.001 29.759 29.700 0.096 0.000 0.750 256 E HN 0.297 nan 8.360 nan 0.000 0.452 257 D N 0.315 120.864 120.400 0.247 0.000 2.123 257 D HA -0.172 4.466 4.640 -0.004 0.000 0.196 257 D C 1.815 178.321 176.300 0.344 0.000 0.992 257 D CA 1.307 55.475 54.000 0.280 0.000 0.833 257 D CB -0.312 40.657 40.800 0.281 0.000 0.954 257 D HN 0.296 nan 8.370 nan 0.000 0.455 258 A N 0.597 123.627 122.820 0.350 0.000 1.902 258 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 258 A C 2.097 179.861 177.584 0.300 0.000 1.181 258 A CA 0.990 53.224 52.037 0.329 0.000 0.623 258 A CB -1.016 18.260 19.000 0.460 0.000 0.818 258 A HN 0.244 nan 8.150 nan 0.000 0.443 259 F N 0.800 120.869 119.950 0.199 0.000 2.126 259 F HA -0.190 4.336 4.527 -0.002 0.000 0.299 259 F C 1.888 177.786 175.800 0.162 0.000 1.096 259 F CA 1.821 59.929 58.000 0.180 0.000 1.255 259 F CB -0.273 38.763 39.000 0.060 0.000 0.997 259 F HN 0.155 nan 8.300 nan 0.000 0.479 260 L N -0.677 120.614 121.223 0.113 0.000 2.017 260 L HA -0.276 4.061 4.340 -0.004 0.000 0.208 260 L C 2.690 179.504 176.870 -0.093 0.000 1.073 260 L CA 1.521 56.345 54.840 -0.026 0.000 0.745 260 L CB -1.189 40.905 42.059 0.058 0.000 0.894 260 L HN 0.239 nan 8.230 nan 0.000 0.432 261 H N -0.552 118.501 119.070 -0.028 0.000 2.352 261 H HA -0.139 4.415 4.556 -0.004 0.000 0.299 261 H C 2.372 177.614 175.328 -0.144 0.000 1.097 261 H CA 1.907 57.919 56.048 -0.060 0.000 1.311 261 H CB 0.098 29.844 29.762 -0.027 0.000 1.377 261 H HN 0.162 nan 8.280 nan 0.000 0.504 262 V N 1.257 121.148 119.914 -0.037 0.000 2.358 262 V HA -0.224 3.894 4.120 -0.004 0.000 0.246 262 V C 2.877 178.808 176.094 -0.271 0.000 1.047 262 V CA 1.108 63.298 62.300 -0.183 0.000 1.035 262 V CB -0.655 31.060 31.823 -0.181 0.000 0.658 262 V HN 0.274 nan 8.190 nan 0.000 0.452 263 L N 0.235 121.304 121.223 -0.256 0.000 2.043 263 L HA -0.234 4.104 4.340 -0.004 0.000 0.212 263 L C 2.621 179.319 176.870 -0.286 0.000 1.075 263 L CA 1.769 56.446 54.840 -0.271 0.000 0.752 263 L CB -0.630 41.219 42.059 -0.349 0.000 0.891 263 L HN 0.403 nan 8.230 nan 0.000 0.432 264 A N -1.183 121.477 122.820 -0.267 0.000 2.067 264 A HA 0.073 4.391 4.320 -0.004 0.000 0.219 264 A C 1.750 179.070 177.584 -0.441 0.000 1.158 264 A CA 1.434 53.310 52.037 -0.268 0.000 0.661 264 A CB -0.307 18.570 19.000 -0.206 0.000 0.801 264 A HN 0.589 nan 8.150 nan 0.000 0.452 265 G N -3.111 105.354 108.800 -0.559 0.000 2.370 265 G HA2 0.280 4.238 3.960 -0.004 0.000 0.174 265 G HA3 0.280 4.238 3.960 -0.004 0.000 0.174 265 G C 0.277 174.974 174.900 -0.337 0.000 1.002 265 G CA 0.000 44.545 45.100 -0.925 0.000 0.730 265 G HN 1.311 nan 8.290 nan 0.000 0.497 266 A N 0.663 123.373 122.820 -0.183 0.000 2.440 266 A HA 0.746 5.064 4.320 -0.004 0.000 0.251 266 A C 1.368 178.861 177.584 -0.151 0.000 1.089 266 A CA 1.205 53.198 52.037 -0.074 0.000 0.779 266 A CB 0.712 19.699 19.000 -0.022 0.000 1.022 266 A HN 0.657 nan 8.150 nan 0.000 0.492 267 S N 1.423 117.058 115.700 -0.108 0.000 2.371 267 S HA 0.141 4.609 4.470 -0.004 0.000 0.219 267 S C 0.815 175.137 174.600 -0.464 0.000 1.040 267 S CA 0.611 58.681 58.200 -0.217 0.000 0.958 267 S CB -0.126 63.025 63.200 -0.081 0.000 0.860 267 S HN 0.730 nan 8.310 nan 0.000 0.487 268 M N 1.509 120.671 119.600 -0.729 0.000 2.644 268 M HA 0.514 4.992 4.480 -0.004 0.000 0.316 268 M C -0.991 174.941 176.300 -0.613 0.000 1.200 268 M CA -0.510 54.221 55.300 -0.948 0.000 0.944 268 M CB 1.519 33.078 32.600 -1.735 0.000 1.691 268 M HN -0.151 nan 8.290 nan 0.000 0.471 269 V N 2.362 121.953 119.914 -0.538 0.000 2.483 269 V HA 0.362 4.480 4.120 -0.004 0.000 0.297 269 V C -0.411 175.568 176.094 -0.191 0.000 1.027 269 V CA -0.784 61.294 62.300 -0.370 0.000 0.855 269 V CB 1.828 33.411 31.823 -0.401 0.000 0.995 269 V HN 0.787 nan 8.190 nan 0.000 0.424 270 Q N 3.017 122.726 119.800 -0.151 0.000 2.235 270 Q HA 0.751 5.089 4.340 -0.004 0.000 0.256 270 Q C -1.178 174.831 176.000 0.014 0.000 0.951 270 Q CA -0.780 55.003 55.803 -0.034 0.000 0.890 270 Q CB 2.849 31.559 28.738 -0.046 0.000 1.279 270 Q HN 0.551 nan 8.270 nan 0.000 0.444 271 V N 1.336 121.308 119.914 0.096 0.000 2.444 271 V HA 0.486 4.604 4.120 -0.004 0.000 0.294 271 V C 0.305 176.407 176.094 0.014 0.000 1.022 271 V CA -0.304 62.014 62.300 0.029 0.000 0.850 271 V CB 1.201 33.027 31.823 0.006 0.000 0.992 271 V HN 1.042 nan 8.190 nan 0.000 0.426 272 G N 2.425 111.206 108.800 -0.033 0.000 2.508 272 G HA2 0.077 4.035 3.960 -0.004 0.000 0.217 272 G HA3 0.077 4.035 3.960 -0.004 0.000 0.217 272 G C 1.211 176.111 174.900 0.000 0.000 2.004 272 G CA 1.002 46.107 45.100 0.008 0.000 0.750 272 G HN 0.510 nan 8.290 nan 0.000 0.730 273 T N 2.178 116.720 114.554 -0.020 0.000 2.665 273 T HA -0.128 4.220 4.350 -0.004 0.000 0.268 273 T C 2.688 177.361 174.700 -0.044 0.000 1.035 273 T CA 2.152 64.266 62.100 0.024 0.000 1.151 273 T CB -0.525 68.358 68.868 0.026 0.000 0.862 273 T HN 0.412 nan 8.240 nan 0.000 0.438 274 A N 1.069 123.703 122.820 -0.310 0.000 1.902 274 A HA -0.025 4.293 4.320 -0.004 0.000 0.217 274 A C 2.250 179.744 177.584 -0.150 0.000 1.181 274 A CA 1.401 53.256 52.037 -0.303 0.000 0.623 274 A CB -0.773 17.899 19.000 -0.546 0.000 0.818 274 A HN 0.420 nan 8.150 nan 0.000 0.443 275 L N -0.823 120.304 121.223 -0.160 0.000 2.046 275 L HA -0.174 4.163 4.340 -0.004 0.000 0.208 275 L C 2.348 179.185 176.870 -0.055 0.000 1.077 275 L CA 2.568 57.321 54.840 -0.145 0.000 0.747 275 L CB -0.853 41.141 42.059 -0.108 0.000 0.896 275 L HN 0.620 nan 8.230 nan 0.000 0.432 276 H N -0.379 118.637 119.070 -0.089 0.000 2.387 276 H HA -0.143 4.411 4.556 -0.004 0.000 0.299 276 H C 1.878 177.158 175.328 -0.080 0.000 1.099 276 H CA 1.937 57.922 56.048 -0.105 0.000 1.315 276 H CB 0.394 30.077 29.762 -0.131 0.000 1.380 276 H HN 0.480 nan 8.280 nan 0.000 0.513 277 E N 0.197 120.465 120.200 0.113 0.000 2.122 277 E HA -0.071 4.277 4.350 -0.004 0.000 0.190 277 E C 1.890 178.495 176.600 0.008 0.000 0.977 277 E CA 0.630 57.088 56.400 0.096 0.000 0.820 277 E CB 0.198 29.983 29.700 0.141 0.000 0.770 277 E HN 0.675 nan 8.360 nan 0.000 0.462 278 E N -0.264 119.917 120.200 -0.032 0.000 2.340 278 E HA 0.189 4.537 4.350 -0.004 0.000 0.198 278 E C 0.756 177.308 176.600 -0.081 0.000 0.961 278 E CA 0.320 56.685 56.400 -0.058 0.000 0.905 278 E CB 0.764 30.415 29.700 -0.083 0.000 0.884 278 E HN 0.175 nan 8.360 nan 0.000 0.491 279 G N 1.760 110.501 108.800 -0.099 0.000 2.828 279 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.463 279 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.463 279 G C -2.175 172.677 174.900 -0.080 0.000 1.394 279 G CA -0.319 44.733 45.100 -0.080 0.000 0.862 279 G HN -0.029 nan 8.290 nan 0.000 0.540 280 P HA 0.058 nan 4.420 nan 0.000 0.230 280 P C 1.859 179.215 177.300 0.093 0.000 1.158 280 P CA 1.863 65.039 63.100 0.126 0.000 0.769 280 P CB -0.179 31.633 31.700 0.187 0.000 0.807 281 A N 0.537 123.360 122.820 0.005 0.000 2.032 281 A HA -0.187 4.131 4.320 -0.004 0.000 0.221 281 A C 2.177 179.712 177.584 -0.082 0.000 1.165 281 A CA 1.056 53.086 52.037 -0.011 0.000 0.645 281 A CB -1.707 17.279 19.000 -0.022 0.000 0.807 281 A HN 0.220 nan 8.150 nan 0.000 0.453 282 I N -1.486 118.954 120.570 -0.217 0.000 2.315 282 I HA -0.292 3.876 4.170 -0.004 0.000 0.251 282 I C 1.940 177.799 176.117 -0.429 0.000 1.125 282 I CA 1.577 62.662 61.300 -0.358 0.000 1.392 282 I CB -0.139 37.554 38.000 -0.511 0.000 1.065 282 I HN 0.373 nan 8.210 nan 0.000 0.424 283 F N 1.359 121.225 119.950 -0.139 0.000 2.216 283 F HA -0.182 4.344 4.527 -0.002 0.000 0.300 283 F C 2.405 178.109 175.800 -0.160 0.000 1.085 283 F CA 1.402 59.288 58.000 -0.191 0.000 1.326 283 F CB -0.693 38.257 39.000 -0.084 0.000 1.027 283 F HN 0.149 nan 8.300 nan 0.000 0.497 284 E N 0.192 120.425 120.200 0.056 0.000 2.077 284 E HA -0.203 4.145 4.350 -0.004 0.000 0.193 284 E C 2.263 178.849 176.600 -0.024 0.000 0.989 284 E CA 1.208 57.625 56.400 0.028 0.000 0.800 284 E CB -0.321 29.394 29.700 0.025 0.000 0.746 284 E HN 0.455 nan 8.360 nan 0.000 0.452 285 R N 0.556 121.011 120.500 -0.074 0.000 2.075 285 R HA -0.035 4.303 4.340 -0.004 0.000 0.232 285 R C 2.539 178.769 176.300 -0.118 0.000 1.126 285 R CA 0.803 56.853 56.100 -0.082 0.000 0.963 285 R CB -0.322 29.922 30.300 -0.092 0.000 0.858 285 R HN 0.169 nan 8.270 nan 0.000 0.435 286 L N 0.552 121.624 121.223 -0.253 0.000 2.056 286 L HA -0.160 4.178 4.340 -0.004 0.000 0.207 286 L C 2.756 179.507 176.870 -0.198 0.000 1.078 286 L CA 1.730 56.329 54.840 -0.401 0.000 0.749 286 L CB -0.874 40.552 42.059 -1.056 0.000 0.901 286 L HN 0.381 nan 8.230 nan 0.000 0.433 287 T N -2.440 112.062 114.554 -0.087 0.000 2.737 287 T HA -0.140 4.208 4.350 -0.004 0.000 0.265 287 T C 1.990 176.770 174.700 0.133 0.000 1.038 287 T CA 0.947 63.150 62.100 0.172 0.000 1.144 287 T CB -0.501 68.475 68.868 0.180 0.000 0.866 287 T HN 0.293 nan 8.240 nan 0.000 0.434 288 A N 1.931 124.790 122.820 0.064 0.000 1.883 288 A HA -0.127 4.191 4.320 -0.004 0.000 0.217 288 A C 2.327 179.944 177.584 0.055 0.000 1.186 288 A CA 1.839 53.908 52.037 0.054 0.000 0.624 288 A CB -0.842 18.174 19.000 0.026 0.000 0.822 288 A HN 0.675 nan 8.150 nan 0.000 0.444 289 E N -0.918 119.308 120.200 0.043 0.000 2.077 289 E HA -0.178 4.170 4.350 -0.004 0.000 0.193 289 E C 1.944 178.596 176.600 0.088 0.000 0.989 289 E CA 1.174 57.602 56.400 0.046 0.000 0.800 289 E CB -0.230 29.489 29.700 0.031 0.000 0.746 289 E HN 0.475 nan 8.360 nan 0.000 0.452 290 L N 0.896 122.218 121.223 0.165 0.000 2.046 290 L HA -0.146 4.191 4.340 -0.004 0.000 0.208 290 L C 1.992 178.965 176.870 0.172 0.000 1.077 290 L CA 1.499 56.478 54.840 0.231 0.000 0.747 290 L CB -0.350 41.940 42.059 0.386 0.000 0.896 290 L HN 0.134 nan 8.230 nan 0.000 0.432 291 L N -0.740 120.574 121.223 0.152 0.000 2.083 291 L HA -0.217 4.121 4.340 -0.004 0.000 0.209 291 L C 2.218 179.129 176.870 0.068 0.000 1.083 291 L CA 1.230 56.142 54.840 0.120 0.000 0.752 291 L CB -0.715 41.408 42.059 0.107 0.000 0.899 291 L HN 0.284 nan 8.230 nan 0.000 0.433 292 D N -0.488 119.938 120.400 0.042 0.000 2.117 292 D HA -0.151 4.487 4.640 -0.004 0.000 0.197 292 D C 2.329 178.603 176.300 -0.042 0.000 0.987 292 D CA 1.138 55.139 54.000 0.002 0.000 0.829 292 D CB -0.215 40.583 40.800 -0.003 0.000 0.961 292 D HN 0.081 nan 8.370 nan 0.000 0.460 293 V N 0.967 120.841 119.914 -0.067 0.000 2.287 293 V HA -0.269 3.849 4.120 -0.004 0.000 0.248 293 V C 2.537 178.499 176.094 -0.220 0.000 1.053 293 V CA 1.498 63.676 62.300 -0.203 0.000 1.027 293 V CB -0.431 31.208 31.823 -0.306 0.000 0.646 293 V HN 0.202 nan 8.190 nan 0.000 0.447 294 M N -0.298 119.259 119.600 -0.071 0.000 2.117 294 M HA -0.155 4.322 4.480 -0.004 0.000 0.262 294 M C 2.370 178.680 176.300 0.017 0.000 1.065 294 M CA 2.079 57.411 55.300 0.053 0.000 1.114 294 M CB -0.593 32.136 32.600 0.216 0.000 1.361 294 M HN 0.409 nan 8.290 nan 0.000 0.408 295 A N 0.614 123.435 122.820 0.002 0.000 1.865 295 A HA -0.242 4.076 4.320 -0.004 0.000 0.217 295 A C 2.114 179.661 177.584 -0.061 0.000 1.191 295 A CA 2.214 54.243 52.037 -0.012 0.000 0.623 295 A CB -0.760 18.238 19.000 -0.002 0.000 0.826 295 A HN 0.466 nan 8.150 nan 0.000 0.444 296 K N -0.144 120.203 120.400 -0.089 0.000 2.113 296 K HA -0.172 4.145 4.320 -0.004 0.000 0.208 296 K C 1.635 178.142 176.600 -0.155 0.000 1.047 296 K CA 1.924 58.143 56.287 -0.113 0.000 0.928 296 K CB -0.142 32.281 32.500 -0.128 0.000 0.716 296 K HN 0.450 nan 8.250 nan 0.000 0.446 297 K N -1.176 119.096 120.400 -0.212 0.000 2.404 297 K HA 0.096 4.414 4.320 -0.004 0.000 0.194 297 K C 0.611 176.948 176.600 -0.439 0.000 1.023 297 K CA 0.500 56.590 56.287 -0.329 0.000 1.094 297 K CB 0.654 32.921 32.500 -0.388 0.000 0.841 297 K HN 0.439 nan 8.250 nan 0.000 0.523 298 G N 1.246 109.891 108.800 -0.258 0.000 2.160 298 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.251 298 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.251 298 G C -0.568 174.241 174.900 -0.152 0.000 1.008 298 G CA -0.096 44.890 45.100 -0.190 0.000 0.724 298 G HN 0.193 nan 8.290 nan 0.000 0.514 299 Y N 0.182 120.513 120.300 0.051 0.000 2.313 299 Y HA 0.480 5.028 4.550 -0.004 0.000 0.332 299 Y C 1.622 177.605 175.900 0.138 0.000 1.071 299 Y CA -0.447 57.734 58.100 0.136 0.000 1.169 299 Y CB 1.232 39.827 38.460 0.224 0.000 1.192 299 Y HN 0.246 nan 8.280 nan 0.000 0.487 300 Q N 1.041 121.026 119.800 0.308 0.000 2.373 300 Q HA 0.098 4.435 4.340 -0.004 0.000 0.210 300 Q C 0.188 176.303 176.000 0.192 0.000 0.913 300 Q CA 0.781 56.704 55.803 0.200 0.000 0.911 300 Q CB 0.643 29.464 28.738 0.138 0.000 1.040 300 Q HN 0.799 nan 8.270 nan 0.000 0.521 301 T N -4.065 110.617 114.554 0.213 0.000 2.864 301 T HA 0.413 4.761 4.350 -0.004 0.000 0.299 301 T C 0.598 175.328 174.700 0.049 0.000 1.166 301 T CA -0.765 61.406 62.100 0.118 0.000 1.007 301 T CB 0.971 69.872 68.868 0.056 0.000 1.219 301 T HN -0.027 nan 8.240 nan 0.000 0.506 302 L N 0.324 121.473 121.223 -0.123 0.000 2.156 302 L HA 0.047 4.385 4.340 -0.004 0.000 0.208 302 L C 2.120 178.619 176.870 -0.620 0.000 1.095 302 L CA 1.040 55.563 54.840 -0.529 0.000 0.770 302 L CB -0.511 41.313 42.059 -0.390 0.000 0.914 302 L HN 0.681 nan 8.230 nan 0.000 0.439 303 D N 0.416 120.642 120.400 -0.290 0.000 2.221 303 D HA -0.196 4.442 4.640 -0.004 0.000 0.204 303 D C 2.041 178.228 176.300 -0.189 0.000 0.982 303 D CA 1.064 54.941 54.000 -0.206 0.000 0.857 303 D CB -0.012 40.738 40.800 -0.084 0.000 0.934 303 D HN 0.422 nan 8.370 nan 0.000 0.475 304 E N -0.810 119.304 120.200 -0.144 0.000 2.150 304 E HA -0.140 4.208 4.350 -0.004 0.000 0.193 304 E C 1.356 177.906 176.600 -0.083 0.000 0.985 304 E CA 0.765 57.161 56.400 -0.006 0.000 0.814 304 E CB -0.037 29.789 29.700 0.210 0.000 0.752 304 E HN 0.518 nan 8.360 nan 0.000 0.466 305 F N -1.077 118.640 119.950 -0.389 0.000 2.798 305 F HA 0.340 4.865 4.527 -0.003 0.000 0.328 305 F C 0.578 176.174 175.800 -0.341 0.000 1.098 305 F CA -0.856 56.866 58.000 -0.464 0.000 1.172 305 F CB -0.060 38.397 39.000 -0.906 0.000 1.072 305 F HN -0.340 nan 8.300 nan 0.000 0.555 306 R N 1.899 122.013 120.500 -0.644 0.000 2.502 306 R HA 0.336 4.674 4.340 -0.004 0.000 0.292 306 R C 1.349 177.442 176.300 -0.345 0.000 0.998 306 R CA 1.384 57.181 56.100 -0.505 0.000 1.056 306 R CB -0.017 30.025 30.300 -0.431 0.000 0.939 306 R HN 0.738 nan 8.270 nan 0.000 0.411 307 G N 3.680 112.182 108.800 -0.497 0.000 2.168 307 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.263 307 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.263 307 G C 0.416 175.193 174.900 -0.205 0.000 0.977 307 G CA 0.621 45.344 45.100 -0.627 0.000 0.659 307 G HN 0.691 nan 8.290 nan 0.000 0.533 308 K N 0.125 120.446 120.400 -0.132 0.000 2.446 308 K HA 0.378 4.696 4.320 -0.004 0.000 0.203 308 K C 1.091 177.683 176.600 -0.013 0.000 1.027 308 K CA -0.026 56.246 56.287 -0.024 0.000 1.166 308 K CB 1.129 33.644 32.500 0.024 0.000 0.869 308 K HN 0.351 nan 8.250 nan 0.000 0.504 309 V N 2.530 122.405 119.914 -0.064 0.000 2.681 309 V HA -0.145 3.973 4.120 -0.004 0.000 0.306 309 V C -0.013 176.086 176.094 0.007 0.000 1.077 309 V CA 0.493 62.770 62.300 -0.037 0.000 1.224 309 V CB -0.030 31.755 31.823 -0.065 0.000 0.879 309 V HN 0.307 nan 8.190 nan 0.000 0.494 310 R N 5.018 125.535 120.500 0.029 0.000 2.254 310 R HA 0.439 4.777 4.340 -0.004 0.000 0.318 310 R C 0.307 176.629 176.300 0.036 0.000 1.031 310 R CA -0.011 56.113 56.100 0.040 0.000 0.905 310 R CB 1.073 31.404 30.300 0.052 0.000 1.050 310 R HN 0.910 nan 8.270 nan 0.000 0.456 311 T N -0.692 113.885 114.554 0.038 0.000 2.927 311 T HA 0.353 4.701 4.350 -0.004 0.000 0.281 311 T C 0.964 175.687 174.700 0.038 0.000 0.998 311 T CA -0.943 61.181 62.100 0.039 0.000 1.019 311 T CB 0.928 69.822 68.868 0.043 0.000 1.061 311 T HN 0.470 nan 8.240 nan 0.000 0.518 312 L N 0.144 121.390 121.223 0.037 0.000 2.664 312 L HA 0.314 4.651 4.340 -0.004 0.000 0.233 312 L C 0.346 177.234 176.870 0.030 0.000 1.113 312 L CA -0.360 54.500 54.840 0.032 0.000 0.896 312 L CB -0.241 41.836 42.059 0.030 0.000 1.163 312 L HN 0.746 nan 8.230 nan 0.000 0.497 313 D N 0.000 120.420 120.400 0.033 0.000 6.856 313 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 313 D CA 0.000 54.018 54.000 0.031 0.000 0.868 313 D CB 0.000 40.820 40.800 0.033 0.000 0.688 313 D HN 0.000 nan 8.370 nan 0.000 0.683