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 1ips_1_A DATA FIRST_RESID 4 DATA SEQUENCE VSKANVPKID VSPLFGDDQA AKMRVAQQID AASRDTGFFY AVNHGINVQR DATA SEQUENCE LSQKTKEFHM SITPEEKWDL AIRAYNKEHQ DQVRAGYYLS IPGKKAVESF DATA SEQUENCE CYLNPNFTPD HPRIQAKTPT HEVNVWPDET KHPGFQDFAE QYYWDVFGLS DATA SEQUENCE SALLKGYALA LGKEENFFAR HFKPDDTLAS VVLIRYPYLD PYPEAAIKTA DATA SEQUENCE ADGTKLSFEW HEDVSLITVL YQSNVQNLQV ETAAGYQDIE ADDTGYLINC DATA SEQUENCE GSYMAHLTNN YYKAPIHRVK WVNAERQSLP FFVNLGYDSV IDPFDPREPN DATA SEQUENCE GKSDREPLSY GDYLQNGLVS LINKNGQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.109 176.094 0.024 0.000 1.182 4 V CA 0.000 62.318 62.300 0.030 0.000 1.235 4 V CB 0.000 31.842 31.823 0.032 0.000 1.184 5 S N 3.279 118.995 115.700 0.026 0.000 2.758 5 S HA 0.724 5.194 4.470 0.000 0.000 0.292 5 S C -0.484 174.128 174.600 0.020 0.000 1.131 5 S CA -0.973 57.239 58.200 0.020 0.000 0.997 5 S CB 1.880 65.090 63.200 0.017 0.000 1.111 5 S HN 0.640 nan 8.310 nan 0.000 0.552 6 K N 0.368 120.778 120.400 0.017 0.000 2.143 6 K HA 0.601 4.921 4.320 0.000 0.000 0.272 6 K C -0.202 176.408 176.600 0.016 0.000 1.001 6 K CA -0.501 55.796 56.287 0.016 0.000 0.915 6 K CB 1.361 33.872 32.500 0.018 0.000 1.047 6 K HN 0.773 nan 8.250 nan 0.000 0.458 7 A N 2.434 125.260 122.820 0.010 0.000 2.340 7 A HA 0.094 4.414 4.320 0.000 0.000 0.268 7 A C -0.048 177.555 177.584 0.032 0.000 1.100 7 A CA -0.413 51.630 52.037 0.011 0.000 0.803 7 A CB 0.141 19.132 19.000 -0.014 0.000 1.043 7 A HN 0.822 nan 8.150 nan 0.000 0.488 8 N N 1.604 120.328 118.700 0.039 0.000 2.406 8 N HA 0.270 5.010 4.740 0.000 0.000 0.269 8 N C -1.089 174.472 175.510 0.085 0.000 1.210 8 N CA 0.121 53.203 53.050 0.055 0.000 0.966 8 N CB 0.115 38.627 38.487 0.041 0.000 1.293 8 N HN 0.231 nan 8.380 nan 0.000 0.491 9 V N 6.143 126.126 119.914 0.115 0.000 2.284 9 V HA 0.372 4.492 4.120 0.000 0.000 0.274 9 V C -1.817 174.412 176.094 0.225 0.000 1.023 9 V CA -1.525 60.879 62.300 0.173 0.000 0.808 9 V CB 0.748 32.668 31.823 0.162 0.000 1.035 9 V HN 0.660 nan 8.190 nan 0.000 0.445 10 P HA 0.197 nan 4.420 nan 0.000 0.271 10 P C -0.672 176.790 177.300 0.271 0.000 1.218 10 P CA -0.314 62.893 63.100 0.178 0.000 0.780 10 P CB 1.028 32.787 31.700 0.098 0.000 0.901 11 K N 3.148 123.678 120.400 0.217 0.000 2.300 11 K HA 0.405 4.725 4.320 0.000 0.000 0.264 11 K C 0.101 176.817 176.600 0.192 0.000 1.083 11 K CA -0.450 55.990 56.287 0.256 0.000 0.958 11 K CB 0.299 32.896 32.500 0.162 0.000 1.318 11 K HN 0.444 nan 8.250 nan 0.000 0.448 12 I N 1.599 122.308 120.570 0.232 0.000 2.428 12 I HA 0.033 4.203 4.170 0.000 0.000 0.289 12 I C 0.482 176.695 176.117 0.159 0.000 1.019 12 I CA -0.446 60.922 61.300 0.114 0.000 1.351 12 I CB 0.815 38.782 38.000 -0.056 0.000 1.412 12 I HN 0.454 nan 8.210 nan 0.000 0.513 13 D N 5.813 126.273 120.400 0.099 0.000 2.339 13 D HA 0.113 4.753 4.640 0.000 0.000 0.241 13 D C 0.514 176.884 176.300 0.117 0.000 1.183 13 D CA -0.062 54.007 54.000 0.114 0.000 0.859 13 D CB 1.707 42.554 40.800 0.077 0.000 1.067 13 D HN 0.222 nan 8.370 nan 0.000 0.484 14 V N 3.474 123.497 119.914 0.181 0.000 3.541 14 V HA -0.138 3.982 4.120 0.000 0.000 0.267 14 V C 2.354 178.590 176.094 0.237 0.000 1.213 14 V CA 1.128 63.537 62.300 0.182 0.000 1.149 14 V CB -0.239 31.730 31.823 0.244 0.000 0.822 14 V HN 0.646 nan 8.190 nan 0.000 0.462 15 S N 1.448 117.308 115.700 0.267 0.000 2.372 15 S HA -0.201 4.269 4.470 0.000 0.000 0.227 15 S C -0.048 174.728 174.600 0.294 0.000 1.044 15 S CA 1.765 60.167 58.200 0.337 0.000 1.050 15 S CB -2.071 61.231 63.200 0.170 0.000 0.901 15 S HN 0.480 nan 8.310 nan 0.000 0.447 16 P HA -0.082 nan 4.420 nan 0.000 0.217 16 P C 1.393 178.735 177.300 0.070 0.000 1.148 16 P CA 1.051 64.208 63.100 0.096 0.000 0.834 16 P CB -0.313 31.416 31.700 0.049 0.000 0.783 17 L N -3.210 118.014 121.223 0.003 0.000 2.353 17 L HA -0.132 4.208 4.340 0.000 0.000 0.220 17 L C 1.691 178.446 176.870 -0.190 0.000 1.133 17 L CA 1.154 55.911 54.840 -0.138 0.000 0.798 17 L CB -0.749 41.151 42.059 -0.266 0.000 0.922 17 L HN -0.018 nan 8.230 nan 0.000 0.445 18 F N -0.508 119.473 119.950 0.051 0.000 2.776 18 F HA 0.199 4.726 4.527 0.000 0.000 0.300 18 F C 1.752 177.576 175.800 0.040 0.000 1.116 18 F CA -0.056 57.973 58.000 0.050 0.000 1.375 18 F CB -0.306 38.723 39.000 0.048 0.000 1.109 18 F HN -0.065 nan 8.300 nan 0.000 0.585 19 G N -0.683 108.227 108.800 0.183 0.000 2.606 19 G HA2 0.179 4.139 3.960 0.000 0.000 0.262 19 G HA3 0.179 4.139 3.960 0.000 0.000 0.262 19 G C 0.062 175.007 174.900 0.075 0.000 1.394 19 G CA -0.268 44.903 45.100 0.118 0.000 1.044 19 G HN 0.023 nan 8.290 nan 0.000 0.553 20 D N -1.034 119.400 120.400 0.056 0.000 2.474 20 D HA 0.051 4.692 4.640 0.000 0.000 0.213 20 D C -0.199 176.119 176.300 0.030 0.000 1.120 20 D CA -0.106 53.918 54.000 0.040 0.000 0.836 20 D CB 0.702 41.523 40.800 0.036 0.000 1.019 20 D HN 0.255 nan 8.370 nan 0.000 0.507 21 D N 1.753 122.173 120.400 0.032 0.000 2.367 21 D HA -0.039 4.601 4.640 0.000 0.000 0.255 21 D C 1.391 177.702 176.300 0.018 0.000 1.300 21 D CA 0.150 54.165 54.000 0.024 0.000 0.959 21 D CB 1.054 41.870 40.800 0.025 0.000 1.064 21 D HN -0.218 nan 8.370 nan 0.000 0.509 22 Q N 3.495 123.304 119.800 0.013 0.000 2.152 22 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 22 Q C 1.795 177.798 176.000 0.005 0.000 0.985 22 Q CA 2.072 57.880 55.803 0.008 0.000 0.863 22 Q CB -0.264 28.477 28.738 0.005 0.000 0.904 22 Q HN 0.614 nan 8.270 nan 0.000 0.422 23 A N 0.014 122.837 122.820 0.005 0.000 1.865 23 A HA -0.146 4.174 4.320 0.000 0.000 0.217 23 A C 2.269 179.855 177.584 0.003 0.000 1.191 23 A CA 2.234 54.273 52.037 0.003 0.000 0.623 23 A CB -1.296 17.707 19.000 0.004 0.000 0.826 23 A HN 0.492 nan 8.150 nan 0.000 0.444 24 A N -0.724 122.101 122.820 0.008 0.000 1.933 24 A HA -0.143 4.177 4.320 0.000 0.000 0.218 24 A C 2.116 179.702 177.584 0.003 0.000 1.175 24 A CA 1.805 53.847 52.037 0.008 0.000 0.628 24 A CB -0.419 18.592 19.000 0.018 0.000 0.814 24 A HN 0.549 nan 8.150 nan 0.000 0.444 25 K N -1.150 119.252 120.400 0.004 0.000 2.057 25 K HA -0.094 4.226 4.320 0.000 0.000 0.207 25 K C 2.041 178.633 176.600 -0.013 0.000 1.049 25 K CA 1.471 57.756 56.287 -0.004 0.000 0.931 25 K CB -0.232 32.269 32.500 0.001 0.000 0.714 25 K HN 0.350 nan 8.250 nan 0.000 0.440 26 M N 0.375 119.970 119.600 -0.009 0.000 2.229 26 M HA -0.126 4.354 4.480 0.000 0.000 0.264 26 M C 1.977 178.266 176.300 -0.018 0.000 1.063 26 M CA 1.384 56.678 55.300 -0.011 0.000 1.114 26 M CB -0.609 31.987 32.600 -0.007 0.000 1.387 26 M HN 0.121 nan 8.290 nan 0.000 0.420 27 R N -0.606 119.884 120.500 -0.018 0.000 2.073 27 R HA -0.115 4.226 4.340 0.000 0.000 0.234 27 R C 2.157 178.431 176.300 -0.044 0.000 1.134 27 R CA 1.328 57.414 56.100 -0.023 0.000 0.952 27 R CB -0.316 29.976 30.300 -0.014 0.000 0.850 27 R HN 0.202 nan 8.270 nan 0.000 0.433 28 V N 0.867 120.752 119.914 -0.048 0.000 2.343 28 V HA -0.260 3.860 4.120 0.000 0.000 0.247 28 V C 2.453 178.470 176.094 -0.129 0.000 1.051 28 V CA 1.932 64.181 62.300 -0.085 0.000 1.036 28 V CB -0.789 30.993 31.823 -0.068 0.000 0.654 28 V HN 0.435 nan 8.190 nan 0.000 0.451 29 A N -0.534 122.233 122.820 -0.088 0.000 1.892 29 A HA -0.350 3.971 4.320 0.000 0.000 0.218 29 A C 2.179 179.718 177.584 -0.075 0.000 1.188 29 A CA 2.326 54.315 52.037 -0.079 0.000 0.631 29 A CB -0.589 18.398 19.000 -0.021 0.000 0.822 29 A HN 0.643 nan 8.150 nan 0.000 0.447 30 Q N -0.795 118.974 119.800 -0.052 0.000 2.096 30 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 30 Q C 2.358 178.311 176.000 -0.078 0.000 0.982 30 Q CA 1.823 57.604 55.803 -0.036 0.000 0.850 30 Q CB -0.223 28.501 28.738 -0.022 0.000 0.901 30 Q HN 0.791 nan 8.270 nan 0.000 0.422 31 Q N 0.264 119.988 119.800 -0.127 0.000 2.050 31 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 31 Q C 2.168 177.985 176.000 -0.304 0.000 0.980 31 Q CA 1.119 56.814 55.803 -0.181 0.000 0.840 31 Q CB -0.111 28.516 28.738 -0.185 0.000 0.898 31 Q HN 0.429 nan 8.270 nan 0.000 0.424 32 I N 0.995 121.312 120.570 -0.422 0.000 2.208 32 I HA -0.299 3.871 4.170 0.000 0.000 0.245 32 I C 2.086 177.986 176.117 -0.361 0.000 1.097 32 I CA 1.478 62.403 61.300 -0.626 0.000 1.363 32 I CB -0.330 37.268 38.000 -0.671 0.000 1.051 32 I HN 0.269 nan 8.210 nan 0.000 0.413 33 D N 0.945 121.249 120.400 -0.159 0.000 2.123 33 D HA -0.190 4.450 4.640 0.000 0.000 0.196 33 D C 2.155 178.413 176.300 -0.069 0.000 0.992 33 D CA 1.601 55.606 54.000 0.009 0.000 0.833 33 D CB 0.081 40.978 40.800 0.163 0.000 0.954 33 D HN 0.308 nan 8.370 nan 0.000 0.455 34 A N 0.409 123.179 122.820 -0.084 0.000 1.902 34 A HA 0.073 4.393 4.320 0.000 0.000 0.217 34 A C 2.387 179.912 177.584 -0.099 0.000 1.181 34 A CA 2.119 54.113 52.037 -0.073 0.000 0.623 34 A CB -1.120 17.845 19.000 -0.058 0.000 0.818 34 A HN 0.342 nan 8.150 nan 0.000 0.443 35 A N -0.302 122.437 122.820 -0.134 0.000 1.858 35 A HA -0.086 4.234 4.320 0.000 0.000 0.216 35 A C 2.380 179.914 177.584 -0.084 0.000 1.190 35 A CA 2.072 54.068 52.037 -0.070 0.000 0.617 35 A CB -0.999 17.972 19.000 -0.049 0.000 0.827 35 A HN 0.479 nan 8.150 nan 0.000 0.443 36 S N -0.496 115.084 115.700 -0.200 0.000 2.465 36 S HA -0.119 4.351 4.470 0.000 0.000 0.241 36 S C 1.774 176.174 174.600 -0.333 0.000 1.000 36 S CA 1.379 59.366 58.200 -0.356 0.000 0.964 36 S CB -0.225 62.465 63.200 -0.849 0.000 0.763 36 S HN 0.597 nan 8.310 nan 0.000 0.512 37 R N -0.024 120.337 120.500 -0.233 0.000 2.312 37 R HA 0.206 4.547 4.340 0.000 0.000 0.205 37 R C 1.138 177.376 176.300 -0.103 0.000 0.904 37 R CA 0.298 56.298 56.100 -0.166 0.000 1.052 37 R CB 0.174 30.385 30.300 -0.148 0.000 1.014 37 R HN 0.253 nan 8.270 nan 0.000 0.503 38 D N -0.461 119.894 120.400 -0.074 0.000 2.685 38 D HA -0.033 4.607 4.640 0.000 0.000 0.254 38 D C 1.647 177.939 176.300 -0.014 0.000 1.414 38 D CA 1.387 55.366 54.000 -0.035 0.000 1.145 38 D CB -0.010 40.782 40.800 -0.014 0.000 0.941 38 D HN -0.033 nan 8.370 nan 0.000 0.250 39 T N -2.873 111.698 114.554 0.028 0.000 2.985 39 T HA 0.261 4.611 4.350 0.000 0.000 0.266 39 T C 1.668 176.429 174.700 0.101 0.000 1.076 39 T CA 1.043 63.194 62.100 0.085 0.000 1.135 39 T CB 0.049 69.003 68.868 0.143 0.000 0.890 39 T HN 0.508 nan 8.240 nan 0.000 0.480 40 G N 0.627 109.436 108.800 0.016 0.000 2.175 40 G HA2 -0.156 3.804 3.960 0.000 0.000 0.244 40 G HA3 -0.156 3.804 3.960 0.000 0.000 0.244 40 G C -0.122 174.617 174.900 -0.268 0.000 0.982 40 G CA -0.214 44.806 45.100 -0.134 0.000 0.641 40 G HN 0.539 nan 8.290 nan 0.000 0.527 41 F N 0.093 120.024 119.950 -0.032 0.000 2.546 41 F HA 0.821 5.349 4.527 0.000 0.000 0.320 41 F C 0.113 175.945 175.800 0.053 0.000 1.076 41 F CA -1.001 56.949 58.000 -0.083 0.000 0.928 41 F CB 1.906 40.815 39.000 -0.152 0.000 1.189 41 F HN 0.294 nan 8.300 nan 0.000 0.465 42 F N 0.491 120.474 119.950 0.055 0.000 2.678 42 F HA 0.573 5.101 4.527 0.000 0.000 0.308 42 F C -2.420 173.376 175.800 -0.008 0.000 1.118 42 F CA -1.674 56.344 58.000 0.030 0.000 0.959 42 F CB 0.750 39.763 39.000 0.020 0.000 1.305 42 F HN 0.293 nan 8.300 nan 0.000 0.443 43 Y N 2.373 122.876 120.300 0.338 0.000 2.341 43 Y HA 0.662 5.213 4.550 0.000 0.000 0.340 43 Y C 0.332 176.468 175.900 0.394 0.000 0.997 43 Y CA -0.554 57.693 58.100 0.244 0.000 1.149 43 Y CB 1.646 40.225 38.460 0.198 0.000 1.171 43 Y HN 0.953 nan 8.280 nan 0.000 0.494 44 A N 4.735 127.842 122.820 0.479 0.000 2.316 44 A HA 0.549 4.869 4.320 0.000 0.000 0.311 44 A C -0.698 177.210 177.584 0.539 0.000 1.339 44 A CA -0.465 51.879 52.037 0.512 0.000 0.960 44 A CB 0.073 19.312 19.000 0.399 0.000 1.152 44 A HN 0.586 nan 8.150 nan 0.000 0.547 45 V N 3.672 123.842 119.914 0.427 0.000 2.850 45 V HA 0.474 4.594 4.120 0.000 0.000 0.315 45 V C 0.603 176.821 176.094 0.206 0.000 1.064 45 V CA -0.420 62.085 62.300 0.342 0.000 0.979 45 V CB 1.322 33.277 31.823 0.220 0.000 1.039 45 V HN 1.051 nan 8.190 nan 0.000 0.452 46 N N 2.171 120.868 118.700 -0.005 0.000 2.780 46 N HA -0.197 4.543 4.740 0.000 0.000 0.248 46 N C 0.553 176.046 175.510 -0.027 0.000 1.102 46 N CA 1.073 54.079 53.050 -0.073 0.000 0.697 46 N CB -0.841 37.668 38.487 0.037 0.000 1.028 46 N HN 1.056 nan 8.380 nan 0.000 0.554 47 H N -1.869 117.315 119.070 0.189 0.000 2.548 47 H HA 0.333 4.889 4.556 0.000 0.000 0.268 47 H C 1.627 176.959 175.328 0.006 0.000 0.975 47 H CA 1.112 57.281 56.048 0.202 0.000 1.195 47 H CB -0.031 29.851 29.762 0.199 0.000 1.397 47 H HN 0.311 nan 8.280 nan 0.000 0.572 48 G N 0.519 109.226 108.800 -0.155 0.000 2.176 48 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 48 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 48 G C -0.140 174.792 174.900 0.053 0.000 1.024 48 G CA 0.409 45.443 45.100 -0.110 0.000 0.755 48 G HN 0.480 nan 8.290 nan 0.000 0.507 49 I N -0.076 120.680 120.570 0.311 0.000 2.474 49 I HA 0.243 4.413 4.170 0.000 0.000 0.294 49 I C 0.207 176.481 176.117 0.262 0.000 1.005 49 I CA -1.141 60.337 61.300 0.297 0.000 1.113 49 I CB 1.681 39.886 38.000 0.341 0.000 1.289 49 I HN 0.017 nan 8.210 nan 0.000 0.436 50 N N 5.321 124.123 118.700 0.170 0.000 2.605 50 N HA 0.023 4.763 4.740 0.000 0.000 0.282 50 N C 0.731 176.295 175.510 0.090 0.000 1.206 50 N CA 0.295 53.418 53.050 0.122 0.000 1.074 50 N CB 0.641 39.193 38.487 0.110 0.000 1.434 50 N HN 0.480 nan 8.380 nan 0.000 0.506 51 V N 2.453 122.386 119.914 0.031 0.000 2.626 51 V HA -0.187 3.933 4.120 0.000 0.000 0.252 51 V C 2.047 178.050 176.094 -0.152 0.000 1.067 51 V CA 1.464 63.617 62.300 -0.245 0.000 1.081 51 V CB -0.151 31.408 31.823 -0.440 0.000 0.686 51 V HN 0.609 nan 8.190 nan 0.000 0.468 52 Q N -0.248 119.546 119.800 -0.011 0.000 2.020 52 Q HA -0.187 4.154 4.340 0.000 0.000 0.198 52 Q C 2.344 178.364 176.000 0.033 0.000 0.974 52 Q CA 1.623 57.446 55.803 0.033 0.000 0.829 52 Q CB -0.547 28.217 28.738 0.044 0.000 0.894 52 Q HN 0.560 nan 8.270 nan 0.000 0.433 53 R N 0.726 121.252 120.500 0.043 0.000 2.127 53 R HA -0.154 4.186 4.340 0.000 0.000 0.238 53 R C 2.303 178.608 176.300 0.008 0.000 1.134 53 R CA 0.891 57.010 56.100 0.033 0.000 0.975 53 R CB -0.236 30.115 30.300 0.086 0.000 0.865 53 R HN 0.187 nan 8.270 nan 0.000 0.447 54 L N 0.860 122.133 121.223 0.083 0.000 2.012 54 L HA -0.166 4.174 4.340 0.000 0.000 0.210 54 L C 2.149 179.063 176.870 0.073 0.000 1.073 54 L CA 2.460 57.375 54.840 0.125 0.000 0.748 54 L CB -0.601 41.419 42.059 -0.066 0.000 0.891 54 L HN 0.247 nan 8.230 nan 0.000 0.431 55 S N -1.341 114.415 115.700 0.093 0.000 2.402 55 S HA -0.239 4.231 4.470 0.000 0.000 0.229 55 S C 1.907 176.560 174.600 0.088 0.000 1.021 55 S CA 1.100 59.394 58.200 0.156 0.000 0.974 55 S CB -0.681 62.653 63.200 0.223 0.000 0.800 55 S HN 0.695 nan 8.310 nan 0.000 0.484 56 Q N 1.467 121.283 119.800 0.027 0.000 1.990 56 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 56 Q C 1.816 177.783 176.000 -0.055 0.000 0.980 56 Q CA 1.091 56.890 55.803 -0.007 0.000 0.832 56 Q CB -0.114 28.610 28.738 -0.024 0.000 0.897 56 Q HN 0.280 nan 8.270 nan 0.000 0.427 57 K N -0.023 120.257 120.400 -0.199 0.000 2.063 57 K HA -0.122 4.198 4.320 0.000 0.000 0.208 57 K C 2.147 178.698 176.600 -0.081 0.000 1.048 57 K CA 1.801 57.903 56.287 -0.310 0.000 0.928 57 K CB -0.786 31.095 32.500 -1.031 0.000 0.713 57 K HN 0.301 nan 8.250 nan 0.000 0.442 58 T N 1.395 115.959 114.554 0.017 0.000 2.708 58 T HA -0.158 4.192 4.350 0.000 0.000 0.266 58 T C 1.964 176.797 174.700 0.222 0.000 1.037 58 T CA 1.704 63.929 62.100 0.209 0.000 1.146 58 T CB -0.082 68.953 68.868 0.279 0.000 0.865 58 T HN 0.314 nan 8.240 nan 0.000 0.435 59 K N 0.895 121.399 120.400 0.172 0.000 2.063 59 K HA -0.162 4.159 4.320 0.000 0.000 0.208 59 K C 2.231 178.902 176.600 0.119 0.000 1.048 59 K CA 1.540 57.927 56.287 0.167 0.000 0.928 59 K CB -0.051 32.516 32.500 0.112 0.000 0.713 59 K HN 0.415 nan 8.250 nan 0.000 0.442 60 E N -0.239 120.001 120.200 0.067 0.000 2.058 60 E HA -0.225 4.125 4.350 0.000 0.000 0.194 60 E C 1.880 178.494 176.600 0.024 0.000 0.997 60 E CA 1.481 57.900 56.400 0.032 0.000 0.801 60 E CB -0.276 29.428 29.700 0.007 0.000 0.746 60 E HN 0.308 nan 8.360 nan 0.000 0.450 61 F N 1.803 121.649 119.950 -0.173 0.000 2.043 61 F HA -0.282 4.245 4.527 0.000 0.000 0.297 61 F C 2.373 178.030 175.800 -0.238 0.000 1.121 61 F CA 1.898 59.671 58.000 -0.379 0.000 1.199 61 F CB -0.376 38.179 39.000 -0.742 0.000 0.968 61 F HN 0.098 nan 8.300 nan 0.000 0.478 62 H N -0.485 118.535 119.070 -0.084 0.000 2.421 62 H HA -0.110 4.447 4.556 0.000 0.000 0.298 62 H C 2.189 177.449 175.328 -0.112 0.000 1.087 62 H CA 1.771 57.750 56.048 -0.114 0.000 1.330 62 H CB -0.210 29.609 29.762 0.095 0.000 1.388 62 H HN 0.301 nan 8.280 nan 0.000 0.526 63 M N -0.155 119.469 119.600 0.040 0.000 2.388 63 M HA -0.026 4.455 4.480 0.000 0.000 0.265 63 M C 2.262 178.537 176.300 -0.041 0.000 1.088 63 M CA 0.857 56.165 55.300 0.014 0.000 1.134 63 M CB -0.691 31.927 32.600 0.029 0.000 1.384 63 M HN 0.193 nan 8.290 nan 0.000 0.447 64 S N -0.382 115.271 115.700 -0.078 0.000 2.486 64 S HA 0.168 4.638 4.470 0.000 0.000 0.220 64 S C 0.944 175.506 174.600 -0.064 0.000 1.011 64 S CA -0.433 57.719 58.200 -0.080 0.000 0.921 64 S CB -0.277 62.863 63.200 -0.100 0.000 0.785 64 S HN 0.425 nan 8.310 nan 0.000 0.517 65 I N 4.177 124.661 120.570 -0.143 0.000 2.683 65 I HA 0.104 4.274 4.170 0.000 0.000 0.286 65 I C 0.493 176.510 176.117 -0.167 0.000 1.175 65 I CA 0.062 61.240 61.300 -0.202 0.000 1.429 65 I CB 0.858 38.431 38.000 -0.712 0.000 1.371 65 I HN 0.377 nan 8.210 nan 0.000 0.569 66 T N 5.396 119.889 114.554 -0.101 0.000 2.918 66 T HA 0.409 4.759 4.350 0.000 0.000 0.283 66 T C -1.565 173.069 174.700 -0.110 0.000 1.001 66 T CA -1.584 60.464 62.100 -0.087 0.000 1.041 66 T CB 1.304 70.146 68.868 -0.045 0.000 1.028 66 T HN 0.461 nan 8.240 nan 0.000 0.511 67 P HA -0.108 nan 4.420 nan 0.000 0.218 67 P C 0.858 178.153 177.300 -0.008 0.000 1.148 67 P CA 1.210 64.268 63.100 -0.069 0.000 0.822 67 P CB 0.155 31.822 31.700 -0.055 0.000 0.784 68 E N 0.314 120.519 120.200 0.009 0.000 2.152 68 E HA -0.129 4.221 4.350 0.000 0.000 0.192 68 E C 2.094 178.758 176.600 0.107 0.000 0.983 68 E CA 0.956 57.403 56.400 0.079 0.000 0.818 68 E CB -0.620 29.113 29.700 0.053 0.000 0.758 68 E HN 0.447 nan 8.360 nan 0.000 0.467 69 E N 0.842 121.057 120.200 0.025 0.000 2.072 69 E HA -0.130 4.221 4.350 0.000 0.000 0.191 69 E C 1.845 178.411 176.600 -0.056 0.000 0.985 69 E CA 0.821 57.223 56.400 0.004 0.000 0.801 69 E CB -0.045 29.640 29.700 -0.026 0.000 0.750 69 E HN 0.190 nan 8.360 nan 0.000 0.452 70 K N 0.563 120.854 120.400 -0.182 0.000 2.026 70 K HA -0.164 4.156 4.320 0.000 0.000 0.208 70 K C 1.976 178.561 176.600 -0.025 0.000 1.048 70 K CA 1.296 57.354 56.287 -0.381 0.000 0.929 70 K CB -0.289 31.875 32.500 -0.561 0.000 0.713 70 K HN 0.326 nan 8.250 nan 0.000 0.439 71 W N 2.530 123.782 121.300 -0.080 0.000 2.338 71 W HA -0.236 4.424 4.660 0.000 0.000 0.304 71 W C 0.511 177.114 176.519 0.140 0.000 1.212 71 W CA 1.507 58.869 57.345 0.029 0.000 1.264 71 W CB -0.039 29.429 29.460 0.014 0.000 1.142 71 W HN 0.128 nan 8.180 nan 0.000 0.512 72 D N 0.551 121.041 120.400 0.151 0.000 2.350 72 D HA -0.065 4.575 4.640 0.000 0.000 0.216 72 D C 1.892 178.188 176.300 -0.006 0.000 0.968 72 D CA 1.115 55.171 54.000 0.093 0.000 0.894 72 D CB -0.377 40.500 40.800 0.128 0.000 0.909 72 D HN 0.260 nan 8.370 nan 0.000 0.520 73 L N -0.397 120.840 121.223 0.024 0.000 2.701 73 L HA 0.337 4.677 4.340 0.000 0.000 0.238 73 L C 0.883 177.797 176.870 0.072 0.000 1.106 73 L CA -0.313 54.556 54.840 0.047 0.000 0.898 73 L CB 0.152 42.362 42.059 0.253 0.000 1.188 73 L HN -0.138 nan 8.230 nan 0.000 0.508 74 A N 1.697 124.566 122.820 0.081 0.000 2.555 74 A HA 0.172 4.493 4.320 0.000 0.000 0.233 74 A C 0.491 178.124 177.584 0.081 0.000 1.060 74 A CA -0.161 51.923 52.037 0.078 0.000 0.759 74 A CB -0.206 18.762 19.000 -0.053 0.000 0.995 74 A HN 0.344 nan 8.150 nan 0.000 0.506 75 I N -0.520 120.056 120.570 0.010 0.000 3.079 75 I HA 0.312 4.482 4.170 0.000 0.000 0.295 75 I C 1.461 177.587 176.117 0.015 0.000 1.094 75 I CA -0.626 60.648 61.300 -0.044 0.000 1.295 75 I CB 0.459 38.299 38.000 -0.266 0.000 1.443 75 I HN 0.866 nan 8.210 nan 0.000 0.607 76 R N 2.133 122.619 120.500 -0.024 0.000 2.117 76 R HA -0.186 4.155 4.340 0.000 0.000 0.243 76 R C 2.020 178.268 176.300 -0.086 0.000 1.143 76 R CA 1.853 57.921 56.100 -0.052 0.000 0.968 76 R CB -0.476 29.795 30.300 -0.047 0.000 0.863 76 R HN 0.933 nan 8.270 nan 0.000 0.444 77 A N -0.653 122.091 122.820 -0.126 0.000 2.125 77 A HA -0.153 4.167 4.320 0.000 0.000 0.219 77 A C 1.178 178.560 177.584 -0.336 0.000 1.156 77 A CA 1.109 53.001 52.037 -0.241 0.000 0.671 77 A CB -0.246 18.557 19.000 -0.328 0.000 0.794 77 A HN 0.480 nan 8.150 nan 0.000 0.459 78 Y N -1.849 118.412 120.300 -0.065 0.000 2.576 78 Y HA 0.232 4.782 4.550 0.000 0.000 0.282 78 Y C 0.982 176.836 175.900 -0.077 0.000 1.139 78 Y CA 0.212 58.316 58.100 0.007 0.000 1.265 78 Y CB 0.267 38.755 38.460 0.047 0.000 1.376 78 Y HN 0.243 nan 8.280 nan 0.000 0.511 79 N N 1.435 120.018 118.700 -0.195 0.000 2.609 79 N HA 0.068 4.808 4.740 0.000 0.000 0.234 79 N C 0.618 175.889 175.510 -0.398 0.000 1.001 79 N CA 0.031 52.684 53.050 -0.661 0.000 0.926 79 N CB 0.786 38.482 38.487 -1.319 0.000 1.130 79 N HN 0.192 nan 8.380 nan 0.000 0.510 80 K N 1.886 122.181 120.400 -0.176 0.000 2.366 80 K HA -0.195 4.125 4.320 0.000 0.000 0.202 80 K C 1.261 177.768 176.600 -0.155 0.000 1.045 80 K CA 1.320 57.540 56.287 -0.112 0.000 0.934 80 K CB 0.259 32.745 32.500 -0.024 0.000 0.746 80 K HN 0.621 nan 8.250 nan 0.000 0.470 81 E N 0.049 120.078 120.200 -0.286 0.000 2.072 81 E HA -0.149 4.201 4.350 0.000 0.000 0.191 81 E C -0.165 176.323 176.600 -0.186 0.000 0.985 81 E CA 0.825 57.070 56.400 -0.258 0.000 0.801 81 E CB 0.023 29.519 29.700 -0.340 0.000 0.750 81 E HN 0.569 nan 8.360 nan 0.000 0.452 82 H N 1.145 120.151 119.070 -0.106 0.000 2.998 82 H HA 0.097 4.653 4.556 0.000 0.000 0.241 82 H C 0.873 176.158 175.328 -0.072 0.000 1.852 82 H CA -0.698 55.297 56.048 -0.088 0.000 1.419 82 H CB 0.497 30.190 29.762 -0.115 0.000 1.793 82 H HN 0.108 nan 8.280 nan 0.000 0.553 83 Q N 0.949 120.769 119.800 0.034 0.000 2.234 83 Q HA -0.139 4.202 4.340 0.000 0.000 0.206 83 Q C 0.693 176.696 176.000 0.005 0.000 0.980 83 Q CA 1.115 56.920 55.803 0.005 0.000 0.869 83 Q CB 0.179 28.915 28.738 -0.005 0.000 0.912 83 Q HN 0.720 nan 8.270 nan 0.000 0.436 84 D N 0.184 120.594 120.400 0.016 0.000 2.340 84 D HA -0.004 4.636 4.640 0.000 0.000 0.220 84 D C -0.027 176.265 176.300 -0.014 0.000 1.039 84 D CA 0.333 54.331 54.000 -0.002 0.000 0.866 84 D CB 0.247 41.046 40.800 -0.003 0.000 0.913 84 D HN 0.283 nan 8.370 nan 0.000 0.523 85 Q N 0.740 120.536 119.800 -0.008 0.000 2.430 85 Q HA 0.280 4.620 4.340 0.000 0.000 0.245 85 Q C 0.536 176.507 176.000 -0.047 0.000 1.021 85 Q CA -0.285 55.496 55.803 -0.037 0.000 0.867 85 Q CB 2.285 30.991 28.738 -0.053 0.000 1.210 85 Q HN -0.077 nan 8.270 nan 0.000 0.487 86 V N 2.279 122.164 119.914 -0.049 0.000 2.806 86 V HA 0.012 4.132 4.120 0.000 0.000 0.239 86 V C 1.619 177.684 176.094 -0.049 0.000 1.113 86 V CA 0.894 63.162 62.300 -0.053 0.000 1.137 86 V CB 0.157 31.958 31.823 -0.037 0.000 0.865 86 V HN 0.592 nan 8.190 nan 0.000 0.482 87 R N 0.516 121.002 120.500 -0.023 0.000 2.102 87 R HA 0.440 4.780 4.340 0.000 0.000 0.208 87 R C 1.087 177.413 176.300 0.043 0.000 1.131 87 R CA 0.705 56.825 56.100 0.034 0.000 1.054 87 R CB -0.063 30.239 30.300 0.002 0.000 0.954 87 R HN 0.391 nan 8.270 nan 0.000 0.465 88 A N 1.176 123.972 122.820 -0.041 0.000 2.401 88 A HA 0.549 4.870 4.320 0.000 0.000 0.259 88 A C 0.407 177.911 177.584 -0.133 0.000 1.103 88 A CA 0.672 52.640 52.037 -0.116 0.000 0.789 88 A CB 0.220 19.132 19.000 -0.147 0.000 1.035 88 A HN 0.490 nan 8.150 nan 0.000 0.491 89 G N 0.140 108.824 108.800 -0.193 0.000 2.316 89 G HA2 0.175 4.135 3.960 0.000 0.000 0.349 89 G HA3 0.175 4.135 3.960 0.000 0.000 0.349 89 G C -1.062 173.942 174.900 0.173 0.000 1.274 89 G CA -0.551 44.528 45.100 -0.035 0.000 1.018 89 G HN 1.050 nan 8.290 nan 0.000 0.486 90 Y N -0.044 120.398 120.300 0.236 0.000 2.310 90 Y HA 0.683 5.234 4.550 0.000 0.000 0.326 90 Y C -0.384 175.587 175.900 0.119 0.000 1.151 90 Y CA -0.202 58.108 58.100 0.351 0.000 1.195 90 Y CB 1.267 39.900 38.460 0.289 0.000 1.210 90 Y HN 0.459 nan 8.280 nan 0.000 0.483 91 Y N 5.401 125.678 120.300 -0.039 0.000 2.388 91 Y HA 0.354 4.904 4.550 0.001 0.000 0.328 91 Y C -0.414 175.352 175.900 -0.222 0.000 0.963 91 Y CA -1.067 56.974 58.100 -0.097 0.000 1.240 91 Y CB 0.394 38.884 38.460 0.050 0.000 1.118 91 Y HN 0.360 nan 8.280 nan 0.000 0.484 92 L N 2.658 123.452 121.223 -0.714 0.000 2.464 92 L HA 0.308 4.648 4.340 0.000 0.000 0.264 92 L C 0.725 177.521 176.870 -0.123 0.000 1.199 92 L CA -0.473 54.169 54.840 -0.331 0.000 0.818 92 L CB 0.554 42.384 42.059 -0.382 0.000 1.102 92 L HN 0.586 nan 8.230 nan 0.000 0.473 93 S N 1.226 116.958 115.700 0.053 0.000 2.632 93 S HA 0.644 5.114 4.470 0.000 0.000 0.271 93 S C -0.438 174.231 174.600 0.114 0.000 1.260 93 S CA -0.776 57.481 58.200 0.095 0.000 1.010 93 S CB 1.310 64.546 63.200 0.060 0.000 0.965 93 S HN 0.421 nan 8.310 nan 0.000 0.534 94 I N 2.524 123.168 120.570 0.123 0.000 2.420 94 I HA 0.319 4.489 4.170 0.000 0.000 0.282 94 I C -2.337 173.809 176.117 0.049 0.000 1.019 94 I CA -2.655 58.716 61.300 0.118 0.000 1.130 94 I CB 1.897 39.989 38.000 0.154 0.000 1.262 94 I HN 0.474 nan 8.210 nan 0.000 0.454 95 P HA -0.072 nan 4.420 nan 0.000 0.258 95 P C 0.926 178.218 177.300 -0.013 0.000 1.172 95 P CA 1.159 64.252 63.100 -0.011 0.000 0.762 95 P CB 0.664 32.356 31.700 -0.014 0.000 0.764 96 G N 4.127 112.907 108.800 -0.033 0.000 2.299 96 G HA2 -0.300 3.660 3.960 0.000 0.000 0.237 96 G HA3 -0.300 3.660 3.960 0.000 0.000 0.237 96 G C 0.960 175.850 174.900 -0.017 0.000 1.027 96 G CA 0.526 45.609 45.100 -0.028 0.000 0.619 96 G HN 0.540 nan 8.290 nan 0.000 0.513 97 K N -0.421 119.979 120.400 -0.001 0.000 2.424 97 K HA 0.287 4.607 4.320 0.000 0.000 0.198 97 K C 0.747 177.361 176.600 0.023 0.000 1.190 97 K CA 0.545 56.839 56.287 0.011 0.000 0.935 97 K CB 0.939 33.454 32.500 0.025 0.000 1.087 97 K HN 0.220 nan 8.250 nan 0.000 0.524 98 K N 0.396 120.815 120.400 0.033 0.000 2.601 98 K HA 0.397 4.717 4.320 0.000 0.000 0.249 98 K C -0.458 176.156 176.600 0.023 0.000 0.966 98 K CA -0.238 56.080 56.287 0.051 0.000 0.827 98 K CB 1.751 34.321 32.500 0.116 0.000 1.178 98 K HN -0.007 nan 8.250 nan 0.000 0.437 99 A N 3.923 126.746 122.820 0.004 0.000 1.956 99 A HA 0.163 4.484 4.320 0.000 0.000 0.212 99 A C 0.355 177.952 177.584 0.021 0.000 1.188 99 A CA 0.335 52.342 52.037 -0.049 0.000 0.675 99 A CB 0.142 19.024 19.000 -0.196 0.000 0.845 99 A HN 0.405 nan 8.150 nan 0.000 0.455 100 V N 1.584 121.531 119.914 0.055 0.000 2.843 100 V HA 0.163 4.283 4.120 0.000 0.000 0.305 100 V C 0.032 176.148 176.094 0.036 0.000 1.065 100 V CA 0.224 62.529 62.300 0.008 0.000 1.116 100 V CB 0.676 32.509 31.823 0.018 0.000 0.968 100 V HN 0.575 nan 8.190 nan 0.000 0.487 101 E N 1.892 122.086 120.200 -0.010 0.000 2.393 101 E HA 0.763 5.113 4.350 0.000 0.000 0.273 101 E C -1.134 175.438 176.600 -0.048 0.000 0.918 101 E CA -0.656 55.778 56.400 0.057 0.000 0.773 101 E CB 2.429 32.245 29.700 0.192 0.000 1.275 101 E HN 0.818 nan 8.360 nan 0.000 0.451 102 S N 0.543 116.169 115.700 -0.123 0.000 2.567 102 S HA 0.608 5.078 4.470 0.000 0.000 0.270 102 S C -1.549 172.909 174.600 -0.237 0.000 1.152 102 S CA -0.951 57.175 58.200 -0.123 0.000 0.835 102 S CB 1.104 64.206 63.200 -0.163 0.000 1.115 102 S HN 0.461 nan 8.310 nan 0.000 0.459 103 F N 1.486 121.347 119.950 -0.149 0.000 2.493 103 F HA 0.738 5.265 4.527 0.000 0.000 0.329 103 F C -0.514 175.352 175.800 0.109 0.000 1.126 103 F CA -0.855 57.127 58.000 -0.030 0.000 0.937 103 F CB 1.457 40.570 39.000 0.188 0.000 1.146 103 F HN 1.064 nan 8.300 nan 0.000 0.442 104 C N 8.183 127.245 119.300 -0.397 0.000 2.417 104 C HA 0.847 5.307 4.460 0.000 0.000 0.324 104 C C -1.351 173.320 174.990 -0.531 0.000 1.240 104 C CA -0.436 58.382 59.018 -0.333 0.000 1.632 104 C CB -0.155 27.519 27.740 -0.110 0.000 2.241 104 C HN 0.848 nan 8.230 nan 0.000 0.499 105 Y N 4.496 124.518 120.300 -0.464 0.000 2.553 105 Y HA 0.821 5.372 4.550 0.000 0.000 0.347 105 Y C -0.991 174.824 175.900 -0.141 0.000 1.019 105 Y CA -1.389 56.436 58.100 -0.458 0.000 1.032 105 Y CB 0.505 38.568 38.460 -0.662 0.000 1.284 105 Y HN 0.624 nan 8.280 nan 0.000 0.466 106 L N 1.055 122.253 121.223 -0.042 0.000 2.693 106 L HA 0.434 4.774 4.340 0.000 0.000 0.253 106 L C 0.150 176.840 176.870 -0.299 0.000 1.155 106 L CA -1.527 53.284 54.840 -0.048 0.000 1.026 106 L CB 0.413 42.472 42.059 0.001 0.000 1.817 106 L HN 0.723 nan 8.230 nan 0.000 0.556 107 N N 1.293 119.661 118.700 -0.553 0.000 2.374 107 N HA -0.020 4.720 4.740 0.000 0.000 0.269 107 N C -1.987 173.064 175.510 -0.766 0.000 1.310 107 N CA -0.856 51.565 53.050 -1.050 0.000 0.877 107 N CB 1.141 38.851 38.487 -1.295 0.000 1.096 107 N HN 0.226 nan 8.380 nan 0.000 0.484 108 P HA -0.062 nan 4.420 nan 0.000 0.221 108 P C 0.475 177.773 177.300 -0.004 0.000 1.145 108 P CA 0.929 63.917 63.100 -0.186 0.000 0.795 108 P CB 0.304 31.943 31.700 -0.102 0.000 0.775 109 N N -1.538 117.146 118.700 -0.028 0.000 2.494 109 N HA -0.019 4.721 4.740 0.000 0.000 0.182 109 N C 0.043 175.703 175.510 0.251 0.000 1.076 109 N CA 0.484 53.603 53.050 0.116 0.000 0.908 109 N CB -0.309 38.270 38.487 0.153 0.000 0.967 109 N HN 0.107 nan 8.380 nan 0.000 0.449 110 F N 2.113 122.044 119.950 -0.031 0.000 2.512 110 F HA 0.110 4.638 4.527 0.000 0.000 0.350 110 F C 1.519 177.319 175.800 0.001 0.000 1.212 110 F CA -0.780 57.140 58.000 -0.134 0.000 1.099 110 F CB -0.894 38.003 39.000 -0.171 0.000 1.238 110 F HN -0.168 nan 8.300 nan 0.000 0.600 111 T N 0.757 115.467 114.554 0.260 0.000 2.905 111 T HA 0.488 4.838 4.350 0.000 0.000 0.283 111 T C -2.183 172.600 174.700 0.138 0.000 1.031 111 T CA -2.187 60.018 62.100 0.175 0.000 1.002 111 T CB 2.218 71.180 68.868 0.156 0.000 1.200 111 T HN 0.042 nan 8.240 nan 0.000 0.560 112 P HA 0.093 nan 4.420 nan 0.000 0.230 112 P C 0.598 177.935 177.300 0.062 0.000 1.158 112 P CA 0.646 63.783 63.100 0.062 0.000 0.769 112 P CB 0.055 31.784 31.700 0.047 0.000 0.807 113 D N -3.039 117.410 120.400 0.082 0.000 2.333 113 D HA -0.062 4.578 4.640 0.000 0.000 0.208 113 D C 0.722 177.064 176.300 0.069 0.000 0.984 113 D CA 0.379 54.414 54.000 0.058 0.000 0.873 113 D CB -0.326 40.502 40.800 0.047 0.000 0.935 113 D HN 0.282 nan 8.370 nan 0.000 0.521 114 H N 3.238 122.320 119.070 0.019 0.000 3.070 114 H HA -0.017 4.539 4.556 0.000 0.000 0.313 114 H C -1.279 174.017 175.328 -0.053 0.000 0.997 114 H CA -0.862 55.194 56.048 0.014 0.000 1.438 114 H CB 1.687 31.486 29.762 0.063 0.000 1.455 114 H HN -0.076 nan 8.280 nan 0.000 0.575 115 P HA -0.190 nan 4.420 nan 0.000 0.216 115 P C 1.361 178.637 177.300 -0.041 0.000 1.150 115 P CA 1.051 64.112 63.100 -0.067 0.000 0.843 115 P CB 0.393 32.017 31.700 -0.127 0.000 0.787 116 R N -0.598 119.945 120.500 0.073 0.000 2.115 116 R HA -0.001 4.340 4.340 0.000 0.000 0.230 116 R C 2.325 178.414 176.300 -0.351 0.000 1.111 116 R CA 0.807 56.742 56.100 -0.276 0.000 0.976 116 R CB -0.993 28.992 30.300 -0.525 0.000 0.870 116 R HN 0.304 nan 8.270 nan 0.000 0.445 117 I N 0.862 121.314 120.570 -0.196 0.000 2.406 117 I HA -0.151 4.020 4.170 0.000 0.000 0.249 117 I C 2.138 178.193 176.117 -0.103 0.000 1.122 117 I CA 1.028 62.226 61.300 -0.170 0.000 1.431 117 I CB -0.880 37.059 38.000 -0.101 0.000 1.087 117 I HN 0.176 nan 8.210 nan 0.000 0.424 118 Q N 0.724 120.484 119.800 -0.065 0.000 2.119 118 Q HA -0.077 4.264 4.340 0.000 0.000 0.201 118 Q C 2.244 178.199 176.000 -0.075 0.000 0.972 118 Q CA 1.593 57.364 55.803 -0.053 0.000 0.847 118 Q CB -0.135 28.582 28.738 -0.035 0.000 0.903 118 Q HN 0.494 nan 8.270 nan 0.000 0.433 119 A N 0.931 123.686 122.820 -0.109 0.000 2.168 119 A HA -0.081 4.240 4.320 0.000 0.000 0.215 119 A C 0.427 177.931 177.584 -0.133 0.000 1.152 119 A CA 0.348 52.312 52.037 -0.120 0.000 0.716 119 A CB -0.078 18.828 19.000 -0.156 0.000 0.794 119 A HN 0.287 nan 8.150 nan 0.000 0.465 120 K N 0.364 120.679 120.400 -0.142 0.000 3.150 120 K HA -0.121 4.199 4.320 0.000 0.000 0.267 120 K C -0.687 175.822 176.600 -0.153 0.000 1.028 120 K CA 0.818 57.031 56.287 -0.124 0.000 0.753 120 K CB -2.387 30.067 32.500 -0.076 0.000 1.288 120 K HN 0.539 nan 8.250 nan 0.000 0.473 121 T N 1.670 116.065 114.554 -0.265 0.000 2.907 121 T HA 0.244 4.595 4.350 0.000 0.000 0.298 121 T C -2.043 172.570 174.700 -0.145 0.000 1.017 121 T CA -1.140 60.752 62.100 -0.347 0.000 1.118 121 T CB 0.990 69.395 68.868 -0.771 0.000 0.948 121 T HN -0.005 nan 8.240 nan 0.000 0.531 122 P HA 0.078 nan 4.420 nan 0.000 0.269 122 P C 0.996 178.379 177.300 0.138 0.000 1.217 122 P CA 0.501 63.636 63.100 0.058 0.000 0.783 122 P CB 0.192 31.966 31.700 0.125 0.000 0.898 123 T N -3.015 111.570 114.554 0.052 0.000 8.285 123 T HA -0.282 4.068 4.350 0.000 0.000 0.317 123 T C 0.109 174.693 174.700 -0.192 0.000 2.029 123 T CA 1.286 63.359 62.100 -0.044 0.000 3.092 123 T CB -2.898 65.963 68.868 -0.013 0.000 2.254 123 T HN 0.604 nan 8.240 nan 0.000 1.172 124 H N 1.776 120.777 119.070 -0.114 0.000 2.519 124 H HA 0.856 5.412 4.556 0.000 0.000 0.316 124 H C 0.311 175.532 175.328 -0.178 0.000 1.065 124 H CA -0.382 55.514 56.048 -0.254 0.000 1.264 124 H CB 1.139 30.556 29.762 -0.575 0.000 1.413 124 H HN 0.579 nan 8.280 nan 0.000 0.465 125 E N 1.308 121.520 120.200 0.019 0.000 2.446 125 E HA 0.473 4.824 4.350 0.000 0.000 0.276 125 E C -1.073 175.576 176.600 0.082 0.000 0.969 125 E CA -1.067 55.345 56.400 0.020 0.000 0.800 125 E CB 2.859 32.561 29.700 0.004 0.000 1.341 125 E HN 0.206 nan 8.360 nan 0.000 0.460 126 V N 2.650 122.587 119.914 0.038 0.000 2.398 126 V HA 0.225 4.345 4.120 0.000 0.000 0.286 126 V C -0.116 175.973 176.094 -0.008 0.000 1.026 126 V CA -0.999 61.338 62.300 0.061 0.000 0.868 126 V CB 1.265 33.122 31.823 0.057 0.000 0.982 126 V HN 0.566 nan 8.190 nan 0.000 0.443 127 N N 2.714 121.389 118.700 -0.041 0.000 2.395 127 N HA 0.175 4.916 4.740 0.000 0.000 0.246 127 N C -0.253 175.088 175.510 -0.283 0.000 1.246 127 N CA 0.047 52.937 53.050 -0.268 0.000 0.879 127 N CB 1.352 39.570 38.487 -0.448 0.000 1.098 127 N HN 0.631 nan 8.380 nan 0.000 0.444 128 V N -1.110 118.571 119.914 -0.388 0.000 2.581 128 V HA 0.766 4.886 4.120 0.000 0.000 0.303 128 V C -0.850 175.152 176.094 -0.152 0.000 1.041 128 V CA -0.940 61.271 62.300 -0.149 0.000 0.907 128 V CB 1.087 32.872 31.823 -0.064 0.000 0.994 128 V HN 0.585 nan 8.190 nan 0.000 0.442 129 W N 2.376 123.805 121.300 0.215 0.000 2.962 129 W HA 0.736 5.396 4.660 0.000 0.000 0.341 129 W C -2.289 174.328 176.519 0.165 0.000 1.155 129 W CA -1.740 55.747 57.345 0.238 0.000 1.165 129 W CB 1.671 31.214 29.460 0.137 0.000 1.435 129 W HN 0.491 nan 8.180 nan 0.000 0.546 130 P HA 0.003 nan 4.420 nan 0.000 0.272 130 P C -0.447 177.016 177.300 0.271 0.000 1.240 130 P CA -0.101 63.142 63.100 0.238 0.000 0.791 130 P CB 0.804 32.507 31.700 0.005 0.000 0.978 131 D N 0.842 121.385 120.400 0.237 0.000 2.493 131 D HA -0.074 4.566 4.640 0.000 0.000 0.240 131 D C 1.270 177.696 176.300 0.211 0.000 1.142 131 D CA 0.325 54.444 54.000 0.198 0.000 0.872 131 D CB 0.470 41.362 40.800 0.154 0.000 1.173 131 D HN 0.197 nan 8.370 nan 0.000 0.467 132 E N 1.799 122.087 120.200 0.147 0.000 2.085 132 E HA -0.177 4.173 4.350 0.000 0.000 0.194 132 E C 1.880 178.534 176.600 0.090 0.000 0.994 132 E CA 1.780 58.250 56.400 0.116 0.000 0.801 132 E CB -0.393 29.347 29.700 0.066 0.000 0.743 132 E HN 0.802 nan 8.360 nan 0.000 0.453 133 T N -0.576 114.018 114.554 0.066 0.000 2.699 133 T HA -0.172 4.179 4.350 0.000 0.000 0.268 133 T C 1.766 176.467 174.700 0.003 0.000 1.036 133 T CA 1.530 63.649 62.100 0.032 0.000 1.147 133 T CB -0.125 68.759 68.868 0.026 0.000 0.862 133 T HN 0.102 nan 8.240 nan 0.000 0.446 134 K N 0.033 120.437 120.400 0.007 0.000 2.243 134 K HA 0.072 4.393 4.320 0.000 0.000 0.201 134 K C 0.317 176.722 176.600 -0.324 0.000 1.051 134 K CA 0.769 56.976 56.287 -0.133 0.000 0.970 134 K CB 0.116 32.558 32.500 -0.096 0.000 0.755 134 K HN 0.553 nan 8.250 nan 0.000 0.465 135 H N 0.590 119.684 119.070 0.040 0.000 2.439 135 H HA 0.169 4.725 4.556 0.000 0.000 0.230 135 H C -2.611 172.777 175.328 0.099 0.000 1.420 135 H CA -2.018 54.066 56.048 0.059 0.000 1.305 135 H CB 0.363 30.173 29.762 0.081 0.000 1.667 135 H HN 0.030 nan 8.280 nan 0.000 0.515 136 P HA -0.035 nan 4.420 nan 0.000 0.260 136 P C 1.145 178.510 177.300 0.108 0.000 1.172 136 P CA 1.395 64.547 63.100 0.087 0.000 0.760 136 P CB 0.850 32.574 31.700 0.039 0.000 0.773 137 G N 3.089 111.939 108.800 0.083 0.000 2.189 137 G HA2 -0.377 3.583 3.960 0.000 0.000 0.267 137 G HA3 -0.377 3.583 3.960 0.000 0.000 0.267 137 G C 0.480 175.449 174.900 0.115 0.000 0.975 137 G CA 0.295 45.437 45.100 0.069 0.000 0.644 137 G HN 0.491 nan 8.290 nan 0.000 0.537 138 F N 0.981 120.931 119.950 0.000 0.000 2.084 138 F HA -0.022 4.505 4.527 0.000 0.000 0.296 138 F C 2.667 178.370 175.800 -0.161 0.000 1.111 138 F CA 2.589 60.587 58.000 -0.003 0.000 1.224 138 F CB -0.533 38.482 39.000 0.025 0.000 0.991 138 F HN 0.363 nan 8.300 nan 0.000 0.471 139 Q N 0.196 119.656 119.800 -0.567 0.000 2.077 139 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 139 Q C 1.887 177.365 176.000 -0.870 0.000 0.989 139 Q CA 2.291 57.349 55.803 -1.242 0.000 0.853 139 Q CB -0.409 27.628 28.738 -1.169 0.000 0.907 139 Q HN 0.483 nan 8.270 nan 0.000 0.418 140 D N -0.272 119.871 120.400 -0.429 0.000 2.144 140 D HA -0.162 4.479 4.640 0.000 0.000 0.199 140 D C 1.705 177.905 176.300 -0.166 0.000 0.984 140 D CA 1.098 54.953 54.000 -0.241 0.000 0.834 140 D CB -0.278 40.458 40.800 -0.107 0.000 0.955 140 D HN 0.314 nan 8.370 nan 0.000 0.465 141 F N 2.228 122.029 119.950 -0.249 0.000 2.084 141 F HA -0.085 4.442 4.527 0.000 0.000 0.296 141 F C 2.346 178.056 175.800 -0.150 0.000 1.111 141 F CA 1.582 59.497 58.000 -0.141 0.000 1.224 141 F CB -0.428 38.520 39.000 -0.086 0.000 0.991 141 F HN -0.092 nan 8.300 nan 0.000 0.471 142 A N 0.367 122.815 122.820 -0.620 0.000 1.908 142 A HA -0.226 4.095 4.320 0.000 0.000 0.218 142 A C 2.141 179.548 177.584 -0.295 0.000 1.181 142 A CA 2.049 53.722 52.037 -0.607 0.000 0.627 142 A CB -0.969 17.510 19.000 -0.869 0.000 0.818 142 A HN 0.640 nan 8.150 nan 0.000 0.445 143 E N -1.210 118.781 120.200 -0.349 0.000 2.072 143 E HA -0.229 4.121 4.350 0.000 0.000 0.191 143 E C 2.270 178.809 176.600 -0.101 0.000 0.985 143 E CA 1.282 57.582 56.400 -0.167 0.000 0.801 143 E CB -0.163 29.444 29.700 -0.155 0.000 0.750 143 E HN 0.664 nan 8.360 nan 0.000 0.452 144 Q N 0.491 120.249 119.800 -0.070 0.000 2.084 144 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 144 Q C 1.888 177.868 176.000 -0.034 0.000 0.978 144 Q CA 1.469 57.293 55.803 0.036 0.000 0.844 144 Q CB -0.542 28.200 28.738 0.007 0.000 0.898 144 Q HN 0.362 nan 8.270 nan 0.000 0.426 145 Y N -0.268 119.849 120.300 -0.305 0.000 2.165 145 Y HA -0.298 4.252 4.550 0.000 0.000 0.286 145 Y C 1.988 177.763 175.900 -0.209 0.000 1.155 145 Y CA 1.938 59.855 58.100 -0.305 0.000 1.164 145 Y CB -0.824 37.317 38.460 -0.532 0.000 0.978 145 Y HN 0.327 nan 8.280 nan 0.000 0.513 146 Y N -0.859 119.155 120.300 -0.477 0.000 2.081 146 Y HA -0.335 4.215 4.550 0.001 0.000 0.280 146 Y C 1.975 177.425 175.900 -0.749 0.000 1.163 146 Y CA 2.250 59.944 58.100 -0.676 0.000 1.135 146 Y CB -0.967 37.098 38.460 -0.659 0.000 0.970 146 Y HN 0.217 nan 8.280 nan 0.000 0.498 147 W N 0.223 121.537 121.300 0.024 0.000 2.425 147 W HA -0.154 4.507 4.660 0.000 0.000 0.277 147 W C 2.119 178.574 176.519 -0.106 0.000 1.231 147 W CA 0.565 57.877 57.345 -0.055 0.000 1.248 147 W CB -0.250 29.156 29.460 -0.089 0.000 1.117 147 W HN 0.057 nan 8.180 nan 0.000 0.568 148 D N 0.284 120.647 120.400 -0.060 0.000 2.078 148 D HA -0.183 4.458 4.640 0.000 0.000 0.193 148 D C 2.360 178.501 176.300 -0.266 0.000 0.990 148 D CA 2.353 56.286 54.000 -0.112 0.000 0.827 148 D CB -0.812 39.927 40.800 -0.102 0.000 0.975 148 D HN 0.077 nan 8.370 nan 0.000 0.451 149 V N -0.492 119.011 119.914 -0.686 0.000 2.626 149 V HA -0.163 3.957 4.120 0.000 0.000 0.252 149 V C 2.251 177.959 176.094 -0.644 0.000 1.067 149 V CA 1.095 62.890 62.300 -0.841 0.000 1.081 149 V CB -1.154 29.834 31.823 -1.391 0.000 0.686 149 V HN 0.020 nan 8.190 nan 0.000 0.468 150 F N 3.133 122.672 119.950 -0.684 0.000 2.095 150 F HA 0.019 4.546 4.527 0.001 0.000 0.298 150 F C 2.349 178.167 175.800 0.030 0.000 1.104 150 F CA 1.962 59.826 58.000 -0.228 0.000 1.232 150 F CB -0.839 38.120 39.000 -0.068 0.000 0.987 150 F HN 0.205 nan 8.300 nan 0.000 0.475 151 G N 0.332 109.295 108.800 0.272 0.000 2.418 151 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 151 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 151 G C 1.568 176.605 174.900 0.228 0.000 1.158 151 G CA 0.991 46.259 45.100 0.280 0.000 0.771 151 G HN 0.430 nan 8.290 nan 0.000 0.545 152 L N 1.255 122.557 121.223 0.132 0.000 1.994 152 L HA -0.014 4.326 4.340 0.000 0.000 0.208 152 L C 2.959 179.827 176.870 -0.002 0.000 1.071 152 L CA 2.548 57.458 54.840 0.117 0.000 0.745 152 L CB -0.793 41.221 42.059 -0.074 0.000 0.892 152 L HN 0.184 nan 8.230 nan 0.000 0.431 153 S N -0.962 114.731 115.700 -0.012 0.000 2.359 153 S HA -0.244 4.226 4.470 0.000 0.000 0.224 153 S C 2.113 176.727 174.600 0.024 0.000 1.035 153 S CA 1.505 59.715 58.200 0.016 0.000 1.018 153 S CB -0.735 62.547 63.200 0.137 0.000 0.876 153 S HN 0.635 nan 8.310 nan 0.000 0.448 154 S N 1.314 117.102 115.700 0.147 0.000 2.387 154 S HA -0.165 4.305 4.470 0.000 0.000 0.230 154 S C 1.933 176.567 174.600 0.057 0.000 1.035 154 S CA 1.345 59.652 58.200 0.178 0.000 1.014 154 S CB -0.421 62.853 63.200 0.122 0.000 0.836 154 S HN 0.574 nan 8.310 nan 0.000 0.466 155 A N 0.600 123.383 122.820 -0.062 0.000 1.975 155 A HA 0.270 4.590 4.320 0.000 0.000 0.215 155 A C 2.130 179.632 177.584 -0.136 0.000 1.170 155 A CA 0.713 52.616 52.037 -0.223 0.000 0.656 155 A CB -0.503 18.050 19.000 -0.744 0.000 0.821 155 A HN 0.548 nan 8.150 nan 0.000 0.449 156 L N -0.399 120.789 121.223 -0.058 0.000 2.201 156 L HA -0.086 4.254 4.340 0.000 0.000 0.212 156 L C 2.322 179.320 176.870 0.214 0.000 1.105 156 L CA 0.606 55.486 54.840 0.067 0.000 0.775 156 L CB -0.340 41.802 42.059 0.137 0.000 0.913 156 L HN 0.371 nan 8.230 nan 0.000 0.440 157 L N -0.460 120.862 121.223 0.164 0.000 2.141 157 L HA -0.189 4.151 4.340 0.000 0.000 0.209 157 L C 2.482 179.561 176.870 0.348 0.000 1.094 157 L CA 1.201 56.194 54.840 0.255 0.000 0.763 157 L CB -0.327 41.778 42.059 0.076 0.000 0.908 157 L HN 0.256 nan 8.230 nan 0.000 0.437 158 K N -0.132 120.383 120.400 0.191 0.000 2.097 158 K HA -0.073 4.248 4.320 0.000 0.000 0.205 158 K C 2.131 178.817 176.600 0.143 0.000 1.050 158 K CA 1.167 57.544 56.287 0.151 0.000 0.938 158 K CB -0.350 32.187 32.500 0.061 0.000 0.718 158 K HN 0.339 nan 8.250 nan 0.000 0.442 159 G N 0.284 109.140 108.800 0.094 0.000 2.402 159 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 159 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 159 G C 1.170 176.116 174.900 0.077 0.000 1.162 159 G CA 0.634 45.746 45.100 0.020 0.000 0.777 159 G HN 0.194 nan 8.290 nan 0.000 0.539 160 Y N 1.331 121.770 120.300 0.230 0.000 2.242 160 Y HA 0.057 4.608 4.550 0.000 0.000 0.291 160 Y C 3.091 179.273 175.900 0.471 0.000 1.137 160 Y CA 0.761 59.082 58.100 0.368 0.000 1.181 160 Y CB -0.282 38.389 38.460 0.351 0.000 0.989 160 Y HN 0.268 nan 8.280 nan 0.000 0.527 161 A N 0.058 123.216 122.820 0.564 0.000 1.858 161 A HA -0.162 4.158 4.320 0.000 0.000 0.216 161 A C 2.251 179.916 177.584 0.135 0.000 1.190 161 A CA 1.666 53.877 52.037 0.291 0.000 0.617 161 A CB -1.106 18.008 19.000 0.190 0.000 0.827 161 A HN 0.444 nan 8.150 nan 0.000 0.443 162 L N -0.744 120.549 121.223 0.118 0.000 2.042 162 L HA -0.220 4.120 4.340 0.000 0.000 0.210 162 L C 3.060 179.971 176.870 0.068 0.000 1.076 162 L CA 1.144 56.015 54.840 0.052 0.000 0.749 162 L CB -0.668 41.411 42.059 0.034 0.000 0.893 162 L HN 0.453 nan 8.230 nan 0.000 0.432 163 A N -0.104 122.795 122.820 0.133 0.000 2.019 163 A HA -0.106 4.215 4.320 0.000 0.000 0.219 163 A C 2.028 179.739 177.584 0.213 0.000 1.164 163 A CA 1.274 53.419 52.037 0.180 0.000 0.644 163 A CB -0.492 18.653 19.000 0.241 0.000 0.805 163 A HN 0.432 nan 8.150 nan 0.000 0.449 164 L N -1.130 120.207 121.223 0.190 0.000 2.653 164 L HA 0.258 4.598 4.340 0.000 0.000 0.231 164 L C 1.518 178.351 176.870 -0.062 0.000 1.153 164 L CA 0.373 55.268 54.840 0.092 0.000 0.933 164 L CB -0.091 42.092 42.059 0.207 0.000 1.175 164 L HN 0.529 nan 8.230 nan 0.000 0.473 165 G N 0.001 108.760 108.800 -0.068 0.000 2.168 165 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 165 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 165 G C 0.421 175.165 174.900 -0.261 0.000 0.997 165 G CA 0.238 45.254 45.100 -0.141 0.000 0.708 165 G HN 0.224 nan 8.290 nan 0.000 0.520 166 K N 0.800 120.994 120.400 -0.342 0.000 2.132 166 K HA 0.397 4.717 4.320 0.000 0.000 0.241 166 K C 0.989 177.424 176.600 -0.276 0.000 1.000 166 K CA -0.564 55.398 56.287 -0.541 0.000 0.911 166 K CB 0.763 32.608 32.500 -1.092 0.000 1.093 166 K HN 0.564 nan 8.250 nan 0.000 0.460 167 E N 0.739 120.804 120.200 -0.224 0.000 2.418 167 E HA -0.082 4.268 4.350 0.000 0.000 0.261 167 E C 0.530 177.127 176.600 -0.006 0.000 1.070 167 E CA 0.181 56.534 56.400 -0.078 0.000 0.931 167 E CB 0.588 30.264 29.700 -0.039 0.000 0.954 167 E HN 0.635 nan 8.360 nan 0.000 0.439 168 E N 1.729 121.938 120.200 0.014 0.000 2.147 168 E HA -0.236 4.115 4.350 0.000 0.000 0.199 168 E C 0.652 177.304 176.600 0.087 0.000 1.005 168 E CA 1.389 57.820 56.400 0.051 0.000 0.810 168 E CB 0.105 29.827 29.700 0.037 0.000 0.736 168 E HN 0.455 nan 8.360 nan 0.000 0.460 169 N N -0.074 118.671 118.700 0.075 0.000 2.322 169 N HA -0.033 4.707 4.740 0.000 0.000 0.216 169 N C 0.695 176.253 175.510 0.080 0.000 1.144 169 N CA -0.038 53.060 53.050 0.080 0.000 0.830 169 N CB 0.060 38.574 38.487 0.045 0.000 1.034 169 N HN 0.178 nan 8.380 nan 0.000 0.484 170 F N 0.737 120.619 119.950 -0.115 0.000 2.161 170 F HA -0.161 4.366 4.527 0.000 0.000 0.300 170 F C 1.199 176.901 175.800 -0.164 0.000 1.089 170 F CA 1.553 59.409 58.000 -0.241 0.000 1.282 170 F CB 0.015 38.726 39.000 -0.482 0.000 1.010 170 F HN -0.084 nan 8.300 nan 0.000 0.485 171 F N -0.524 119.470 119.950 0.072 0.000 2.399 171 F HA 0.313 4.840 4.527 0.000 0.000 0.282 171 F C 2.496 178.344 175.800 0.080 0.000 1.027 171 F CA 0.691 58.704 58.000 0.021 0.000 1.333 171 F CB -1.577 37.442 39.000 0.032 0.000 1.132 171 F HN -0.093 nan 8.300 nan 0.000 0.590 172 A N 1.172 124.158 122.820 0.276 0.000 2.084 172 A HA -0.248 4.072 4.320 0.000 0.000 0.221 172 A C 2.223 179.912 177.584 0.174 0.000 1.161 172 A CA 1.953 54.129 52.037 0.231 0.000 0.653 172 A CB -1.056 18.061 19.000 0.194 0.000 0.802 172 A HN 0.512 nan 8.150 nan 0.000 0.457 173 R N -1.636 118.891 120.500 0.044 0.000 2.285 173 R HA -0.078 4.262 4.340 0.000 0.000 0.213 173 R C 1.135 177.333 176.300 -0.169 0.000 1.068 173 R CA 1.558 57.599 56.100 -0.098 0.000 1.004 173 R CB -0.503 29.662 30.300 -0.225 0.000 0.873 173 R HN 0.647 nan 8.270 nan 0.000 0.467 174 H N -1.059 118.082 119.070 0.118 0.000 2.622 174 H HA 0.089 4.645 4.556 0.000 0.000 0.269 174 H C -0.492 174.964 175.328 0.213 0.000 0.977 174 H CA -0.160 55.960 56.048 0.120 0.000 1.179 174 H CB 0.355 30.151 29.762 0.057 0.000 1.458 174 H HN 0.070 nan 8.280 nan 0.000 0.531 175 F N 3.504 123.530 119.950 0.126 0.000 2.351 175 F HA 0.289 4.816 4.527 0.000 0.000 0.362 175 F C -0.125 175.833 175.800 0.265 0.000 1.131 175 F CA -0.921 57.137 58.000 0.097 0.000 1.187 175 F CB -0.115 38.850 39.000 -0.057 0.000 1.434 175 F HN -0.224 nan 8.300 nan 0.000 0.553 176 K N 6.439 127.021 120.400 0.303 0.000 2.318 176 K HA 0.385 4.705 4.320 0.000 0.000 0.249 176 K C -2.186 174.562 176.600 0.247 0.000 0.942 176 K CA -1.819 54.630 56.287 0.271 0.000 0.808 176 K CB 2.019 34.632 32.500 0.188 0.000 1.189 176 K HN 0.088 nan 8.250 nan 0.000 0.428 177 P HA -0.206 nan 4.420 nan 0.000 0.218 177 P C 0.430 177.755 177.300 0.042 0.000 1.149 177 P CA 1.239 64.243 63.100 -0.160 0.000 0.817 177 P CB 0.175 31.550 31.700 -0.542 0.000 0.785 178 D N -0.795 119.661 120.400 0.094 0.000 2.277 178 D HA -0.127 4.514 4.640 0.000 0.000 0.208 178 D C 0.724 177.295 176.300 0.451 0.000 0.962 178 D CA 1.123 55.260 54.000 0.228 0.000 0.865 178 D CB -0.382 40.513 40.800 0.159 0.000 0.939 178 D HN 0.272 nan 8.370 nan 0.000 0.510 179 D N -0.388 120.239 120.400 0.378 0.000 2.525 179 D HA -0.019 4.621 4.640 0.000 0.000 0.231 179 D C 0.358 176.926 176.300 0.446 0.000 1.216 179 D CA -0.330 53.983 54.000 0.522 0.000 0.813 179 D CB -0.582 40.488 40.800 0.450 0.000 1.108 179 D HN -0.078 nan 8.370 nan 0.000 0.524 180 T N 0.809 115.548 114.554 0.309 0.000 2.934 180 T HA 0.105 4.456 4.350 0.000 0.000 0.306 180 T C 1.008 175.846 174.700 0.230 0.000 1.042 180 T CA 0.022 62.304 62.100 0.303 0.000 1.145 180 T CB 0.296 69.410 68.868 0.410 0.000 0.982 180 T HN 0.167 nan 8.240 nan 0.000 0.544 181 L N 3.861 125.204 121.223 0.200 0.000 2.653 181 L HA 0.366 4.706 4.340 0.000 0.000 0.231 181 L C 1.549 178.464 176.870 0.076 0.000 1.153 181 L CA -0.544 54.382 54.840 0.143 0.000 0.933 181 L CB -0.555 41.576 42.059 0.119 0.000 1.175 181 L HN 0.731 nan 8.230 nan 0.000 0.473 182 A N 0.505 123.376 122.820 0.084 0.000 2.507 182 A HA 0.369 4.689 4.320 0.000 0.000 0.235 182 A C 0.505 178.041 177.584 -0.081 0.000 1.070 182 A CA 0.339 52.300 52.037 -0.126 0.000 0.768 182 A CB 0.199 19.047 19.000 -0.254 0.000 1.011 182 A HN 0.351 nan 8.150 nan 0.000 0.502 183 S N -0.352 115.214 115.700 -0.224 0.000 2.549 183 S HA 0.668 5.138 4.470 0.000 0.000 0.280 183 S C -0.999 173.542 174.600 -0.099 0.000 1.109 183 S CA -0.705 57.447 58.200 -0.079 0.000 0.905 183 S CB 1.480 64.661 63.200 -0.032 0.000 1.081 183 S HN 0.933 nan 8.310 nan 0.000 0.477 184 V N 2.016 121.812 119.914 -0.196 0.000 2.459 184 V HA 0.628 4.748 4.120 0.000 0.000 0.295 184 V C -0.710 175.292 176.094 -0.153 0.000 1.029 184 V CA -0.613 61.585 62.300 -0.169 0.000 0.874 184 V CB 1.540 33.089 31.823 -0.457 0.000 0.985 184 V HN 0.841 nan 8.190 nan 0.000 0.438 185 V N 6.160 126.098 119.914 0.040 0.000 2.444 185 V HA 0.436 4.556 4.120 0.000 0.000 0.294 185 V C -0.229 175.966 176.094 0.169 0.000 1.022 185 V CA -0.512 61.829 62.300 0.069 0.000 0.850 185 V CB 1.822 33.698 31.823 0.088 0.000 0.992 185 V HN 0.660 nan 8.190 nan 0.000 0.426 186 L N 6.302 127.690 121.223 0.276 0.000 2.315 186 L HA 0.508 4.848 4.340 0.000 0.000 0.278 186 L C -0.205 176.877 176.870 0.355 0.000 1.088 186 L CA -0.076 55.009 54.840 0.409 0.000 0.899 186 L CB 0.320 42.730 42.059 0.584 0.000 1.277 186 L HN 0.486 nan 8.230 nan 0.000 0.431 187 I N 3.269 123.947 120.570 0.180 0.000 2.519 187 I HA 0.288 4.459 4.170 0.000 0.000 0.287 187 I C 0.479 176.520 176.117 -0.126 0.000 1.047 187 I CA -0.184 61.106 61.300 -0.016 0.000 1.381 187 I CB 1.113 39.065 38.000 -0.080 0.000 1.417 187 I HN 0.590 nan 8.210 nan 0.000 0.540 188 R N 5.850 126.150 120.500 -0.334 0.000 2.439 188 R HA 0.370 4.711 4.340 0.000 0.000 0.310 188 R C -1.898 174.231 176.300 -0.286 0.000 0.955 188 R CA -0.592 55.278 56.100 -0.383 0.000 0.853 188 R CB 1.022 30.926 30.300 -0.661 0.000 1.171 188 R HN 0.456 nan 8.270 nan 0.000 0.449 189 Y N 6.032 126.346 120.300 0.024 0.000 2.417 189 Y HA 0.324 4.874 4.550 0.001 0.000 0.336 189 Y C -1.817 174.135 175.900 0.086 0.000 0.961 189 Y CA -2.200 55.951 58.100 0.085 0.000 1.215 189 Y CB 1.327 39.838 38.460 0.085 0.000 1.120 189 Y HN 0.463 nan 8.280 nan 0.000 0.499 190 P HA 0.024 nan 4.420 nan 0.000 0.276 190 P C -1.272 176.182 177.300 0.257 0.000 1.252 190 P CA -0.310 62.895 63.100 0.174 0.000 0.802 190 P CB 1.386 33.128 31.700 0.069 0.000 1.035 191 Y N 2.269 122.640 120.300 0.118 0.000 2.328 191 Y HA 0.557 5.107 4.550 0.000 0.000 0.337 191 Y C -1.158 174.814 175.900 0.121 0.000 1.008 191 Y CA -0.518 57.662 58.100 0.134 0.000 1.129 191 Y CB 0.566 39.069 38.460 0.072 0.000 1.185 191 Y HN 0.171 nan 8.280 nan 0.000 0.476 192 L N 5.927 126.815 121.223 -0.558 0.000 2.431 192 L HA 0.440 4.781 4.340 0.000 0.000 0.266 192 L C -1.606 174.989 176.870 -0.457 0.000 0.978 192 L CA -0.896 53.669 54.840 -0.458 0.000 0.822 192 L CB 2.336 44.160 42.059 -0.392 0.000 1.310 192 L HN 0.605 nan 8.230 nan 0.000 0.409 193 D N 3.344 123.553 120.400 -0.319 0.000 2.478 193 D HA 0.444 5.085 4.640 0.000 0.000 0.240 193 D C -2.287 173.986 176.300 -0.045 0.000 1.364 193 D CA -0.710 53.214 54.000 -0.127 0.000 0.987 193 D CB 1.676 42.442 40.800 -0.058 0.000 1.328 193 D HN 0.296 nan 8.370 nan 0.000 0.584 194 P HA 0.285 nan 4.420 nan 0.000 0.278 194 P C -1.187 176.127 177.300 0.024 0.000 1.258 194 P CA -0.490 62.623 63.100 0.021 0.000 0.811 194 P CB 0.752 32.466 31.700 0.024 0.000 1.063 195 Y N 1.327 121.617 120.300 -0.017 0.000 2.313 195 Y HA 0.292 4.843 4.550 0.001 0.000 0.332 195 Y C -1.888 173.995 175.900 -0.028 0.000 1.071 195 Y CA -2.198 55.911 58.100 0.014 0.000 1.169 195 Y CB 0.656 39.215 38.460 0.165 0.000 1.192 195 Y HN 0.286 nan 8.280 nan 0.000 0.487 196 P HA -0.021 nan 4.420 nan 0.000 0.256 196 P C 0.085 177.423 177.300 0.063 0.000 1.189 196 P CA 0.619 63.713 63.100 -0.010 0.000 0.808 196 P CB 0.464 32.111 31.700 -0.089 0.000 0.793 197 E N 2.985 123.186 120.200 0.002 0.000 2.130 197 E HA -0.270 4.080 4.350 0.000 0.000 0.196 197 E C 1.920 178.480 176.600 -0.066 0.000 0.998 197 E CA 1.517 57.880 56.400 -0.061 0.000 0.806 197 E CB -0.255 29.404 29.700 -0.068 0.000 0.738 197 E HN 0.527 nan 8.360 nan 0.000 0.459 198 A N 1.286 124.085 122.820 -0.035 0.000 2.024 198 A HA -0.072 4.248 4.320 0.000 0.000 0.220 198 A C 2.241 179.808 177.584 -0.028 0.000 1.164 198 A CA 1.470 53.487 52.037 -0.033 0.000 0.643 198 A CB -0.362 18.626 19.000 -0.020 0.000 0.806 198 A HN 0.272 nan 8.150 nan 0.000 0.451 199 A N -0.980 121.846 122.820 0.010 0.000 2.276 199 A HA 0.466 4.786 4.320 0.000 0.000 0.212 199 A C 0.473 178.055 177.584 -0.003 0.000 1.230 199 A CA 0.029 52.093 52.037 0.045 0.000 0.844 199 A CB -0.423 18.665 19.000 0.148 0.000 0.860 199 A HN 0.401 nan 8.150 nan 0.000 0.486 200 I N 0.608 121.101 120.570 -0.129 0.000 2.390 200 I HA 0.220 4.390 4.170 0.000 0.000 0.283 200 I C -0.647 175.346 176.117 -0.207 0.000 1.016 200 I CA -0.468 60.654 61.300 -0.297 0.000 1.151 200 I CB 1.704 39.321 38.000 -0.638 0.000 1.293 200 I HN 0.006 nan 8.210 nan 0.000 0.458 201 K N 3.409 123.721 120.400 -0.146 0.000 2.172 201 K HA 0.414 4.734 4.320 0.000 0.000 0.276 201 K C 0.092 176.640 176.600 -0.088 0.000 1.013 201 K CA -0.404 55.826 56.287 -0.094 0.000 0.913 201 K CB 1.465 33.930 32.500 -0.058 0.000 1.055 201 K HN 0.447 nan 8.250 nan 0.000 0.461 202 T N 1.410 115.922 114.554 -0.071 0.000 2.788 202 T HA 0.524 4.874 4.350 0.000 0.000 0.296 202 T C -0.118 174.566 174.700 -0.026 0.000 1.009 202 T CA -0.743 61.321 62.100 -0.059 0.000 0.949 202 T CB 0.517 69.341 68.868 -0.073 0.000 0.946 202 T HN 0.613 nan 8.240 nan 0.000 0.453 203 A N 3.892 126.699 122.820 -0.023 0.000 2.429 203 A HA 0.619 4.939 4.320 0.000 0.000 0.242 203 A C 1.924 179.506 177.584 -0.004 0.000 1.088 203 A CA 0.203 52.235 52.037 -0.008 0.000 0.784 203 A CB -0.487 18.476 19.000 -0.060 0.000 1.038 203 A HN 1.393 nan 8.150 nan 0.000 0.501 204 A N 0.470 123.300 122.820 0.016 0.000 1.978 204 A HA -0.163 4.158 4.320 0.000 0.000 0.220 204 A C 1.405 178.991 177.584 0.003 0.000 1.170 204 A CA 2.097 54.144 52.037 0.017 0.000 0.636 204 A CB -0.601 18.419 19.000 0.033 0.000 0.810 204 A HN 0.923 nan 8.150 nan 0.000 0.448 205 D N -2.230 118.164 120.400 -0.009 0.000 2.319 205 D HA 0.284 4.924 4.640 0.000 0.000 0.230 205 D C 1.133 177.425 176.300 -0.013 0.000 1.094 205 D CA 0.893 54.888 54.000 -0.008 0.000 0.856 205 D CB -0.562 40.235 40.800 -0.005 0.000 0.915 205 D HN 0.766 nan 8.370 nan 0.000 0.517 206 G N -0.246 108.543 108.800 -0.018 0.000 2.225 206 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 206 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 206 G C 0.488 175.374 174.900 -0.023 0.000 0.988 206 G CA 0.344 45.432 45.100 -0.020 0.000 0.625 206 G HN 0.481 nan 8.290 nan 0.000 0.527 207 T N 2.995 117.531 114.554 -0.030 0.000 2.930 207 T HA 0.450 4.800 4.350 0.000 0.000 0.306 207 T C 0.402 175.093 174.700 -0.016 0.000 1.045 207 T CA 0.085 62.172 62.100 -0.020 0.000 1.134 207 T CB 1.263 70.105 68.868 -0.044 0.000 0.961 207 T HN 0.181 nan 8.240 nan 0.000 0.545 208 K N 3.144 123.556 120.400 0.019 0.000 2.234 208 K HA 0.499 4.820 4.320 0.000 0.000 0.282 208 K C -0.368 176.275 176.600 0.072 0.000 1.039 208 K CA -0.255 56.034 56.287 0.003 0.000 0.928 208 K CB 0.935 33.448 32.500 0.021 0.000 1.039 208 K HN 0.504 nan 8.250 nan 0.000 0.470 209 L N 0.604 121.841 121.223 0.023 0.000 2.371 209 L HA 0.328 4.668 4.340 0.000 0.000 0.262 209 L C 1.035 177.920 176.870 0.024 0.000 1.006 209 L CA -0.533 54.342 54.840 0.058 0.000 0.818 209 L CB 2.150 44.231 42.059 0.037 0.000 1.354 209 L HN 0.499 nan 8.230 nan 0.000 0.415 210 S N 0.604 116.323 115.700 0.033 0.000 2.441 210 S HA 0.315 4.785 4.470 0.000 0.000 0.224 210 S C -0.309 173.962 174.600 -0.549 0.000 1.043 210 S CA 0.692 58.792 58.200 -0.166 0.000 0.948 210 S CB 0.181 63.370 63.200 -0.018 0.000 0.810 210 S HN 0.334 nan 8.310 nan 0.000 0.504 211 F N 1.512 121.542 119.950 0.133 0.000 2.557 211 F HA 0.503 5.030 4.527 0.000 0.000 0.316 211 F C -0.093 175.747 175.800 0.066 0.000 1.141 211 F CA -1.514 56.524 58.000 0.063 0.000 0.922 211 F CB 1.299 40.334 39.000 0.058 0.000 1.194 211 F HN -0.151 nan 8.300 nan 0.000 0.443 212 E N 4.029 124.332 120.200 0.171 0.000 2.409 212 E HA 0.063 4.413 4.350 0.000 0.000 0.257 212 E C -0.442 176.282 176.600 0.206 0.000 1.150 212 E CA -0.430 56.038 56.400 0.113 0.000 0.942 212 E CB 0.544 30.222 29.700 -0.037 0.000 0.979 212 E HN 0.495 nan 8.360 nan 0.000 0.447 213 W N 4.580 126.014 121.300 0.223 0.000 2.253 213 W HA 0.175 4.835 4.660 0.001 0.000 0.348 213 W C -0.216 176.494 176.519 0.317 0.000 1.267 213 W CA 0.226 57.733 57.345 0.271 0.000 1.298 213 W CB -0.438 29.182 29.460 0.267 0.000 1.181 213 W HN 0.680 nan 8.180 nan 0.000 0.585 214 H N -0.758 118.429 119.070 0.194 0.000 2.868 214 H HA 0.314 4.870 4.556 0.000 0.000 0.278 214 H C -1.693 173.686 175.328 0.084 0.000 1.454 214 H CA -0.867 55.178 56.048 -0.004 0.000 1.145 214 H CB 0.396 30.030 29.762 -0.212 0.000 1.808 214 H HN 0.578 nan 8.280 nan 0.000 0.500 215 E N 0.999 121.272 120.200 0.123 0.000 2.256 215 E HA 0.394 4.744 4.350 0.000 0.000 0.267 215 E C -1.235 175.479 176.600 0.190 0.000 0.892 215 E CA -1.016 55.478 56.400 0.157 0.000 0.775 215 E CB 2.051 31.860 29.700 0.183 0.000 1.207 215 E HN 0.362 nan 8.360 nan 0.000 0.420 216 D N 1.129 121.679 120.400 0.249 0.000 2.339 216 D HA 0.151 4.791 4.640 0.000 0.000 0.245 216 D C -0.387 176.004 176.300 0.152 0.000 1.115 216 D CA -0.440 53.703 54.000 0.238 0.000 0.917 216 D CB 1.673 42.659 40.800 0.310 0.000 1.192 216 D HN 0.141 nan 8.370 nan 0.000 0.428 217 V N 2.143 122.086 119.914 0.048 0.000 2.284 217 V HA 0.383 4.503 4.120 0.000 0.000 0.260 217 V C 0.137 176.287 176.094 0.094 0.000 1.084 217 V CA 0.073 62.373 62.300 -0.000 0.000 0.894 217 V CB -0.476 31.206 31.823 -0.236 0.000 1.119 217 V HN 0.718 nan 8.190 nan 0.000 0.484 218 S N 3.552 119.425 115.700 0.288 0.000 2.643 218 S HA 0.408 4.878 4.470 0.000 0.000 0.266 218 S C -0.206 174.495 174.600 0.170 0.000 1.130 218 S CA -0.562 57.794 58.200 0.259 0.000 0.817 218 S CB 1.573 64.908 63.200 0.225 0.000 1.107 218 S HN 0.265 nan 8.310 nan 0.000 0.471 219 L N 1.120 122.370 121.223 0.045 0.000 2.049 219 L HA 0.560 4.900 4.340 0.000 0.000 0.203 219 L C 0.511 177.239 176.870 -0.237 0.000 1.074 219 L CA 1.850 56.626 54.840 -0.106 0.000 0.749 219 L CB -0.624 41.260 42.059 -0.292 0.000 0.907 219 L HN 0.857 nan 8.230 nan 0.000 0.439 220 I N -4.842 115.572 120.570 -0.260 0.000 2.913 220 I HA 0.474 4.644 4.170 0.000 0.000 0.302 220 I C -1.027 174.981 176.117 -0.180 0.000 1.246 220 I CA -0.607 60.528 61.300 -0.276 0.000 1.010 220 I CB 2.028 39.798 38.000 -0.383 0.000 1.259 220 I HN -0.279 nan 8.210 nan 0.000 0.434 221 T N 3.470 117.926 114.554 -0.164 0.000 2.807 221 T HA 0.586 4.936 4.350 0.000 0.000 0.279 221 T C -0.653 173.952 174.700 -0.158 0.000 0.993 221 T CA -0.498 61.501 62.100 -0.168 0.000 0.970 221 T CB 1.919 70.720 68.868 -0.112 0.000 0.950 221 T HN 0.431 nan 8.240 nan 0.000 0.441 222 V N 4.753 124.604 119.914 -0.105 0.000 2.325 222 V HA 0.450 4.571 4.120 0.000 0.000 0.280 222 V C -0.549 175.630 176.094 0.141 0.000 1.016 222 V CA -0.738 61.581 62.300 0.032 0.000 0.818 222 V CB 0.990 32.866 31.823 0.088 0.000 1.019 222 V HN 0.694 nan 8.190 nan 0.000 0.434 223 L N 5.477 126.780 121.223 0.133 0.000 2.307 223 L HA 0.675 5.016 4.340 0.000 0.000 0.284 223 L C -1.222 175.717 176.870 0.115 0.000 1.023 223 L CA -0.306 54.606 54.840 0.119 0.000 0.810 223 L CB 1.561 43.630 42.059 0.016 0.000 1.231 223 L HN 0.577 nan 8.230 nan 0.000 0.423 224 Y N 4.246 124.502 120.300 -0.073 0.000 2.341 224 Y HA 0.618 5.168 4.550 0.000 0.000 0.338 224 Y C -0.873 174.981 175.900 -0.077 0.000 0.965 224 Y CA -0.346 57.578 58.100 -0.294 0.000 1.108 224 Y CB 1.264 39.406 38.460 -0.531 0.000 1.180 224 Y HN 0.770 nan 8.280 nan 0.000 0.458 225 Q N 4.286 123.582 119.800 -0.840 0.000 2.268 225 Q HA 0.493 4.833 4.340 0.000 0.000 0.266 225 Q C -1.830 173.774 176.000 -0.661 0.000 1.006 225 Q CA -0.521 54.974 55.803 -0.513 0.000 0.824 225 Q CB 1.875 30.496 28.738 -0.196 0.000 1.306 225 Q HN 0.688 nan 8.270 nan 0.000 0.424 226 S N 2.926 118.352 115.700 -0.457 0.000 2.500 226 S HA 0.456 4.927 4.470 0.000 0.000 0.301 226 S C -0.349 174.186 174.600 -0.108 0.000 1.092 226 S CA -0.124 57.909 58.200 -0.279 0.000 1.030 226 S CB 0.909 64.026 63.200 -0.137 0.000 1.031 226 S HN 0.869 nan 8.310 nan 0.000 0.483 227 N N 1.458 120.110 118.700 -0.080 0.000 2.780 227 N HA -0.160 4.580 4.740 0.000 0.000 0.248 227 N C -0.997 174.475 175.510 -0.063 0.000 1.102 227 N CA 1.274 54.293 53.050 -0.052 0.000 0.697 227 N CB -1.524 36.948 38.487 -0.025 0.000 1.028 227 N HN 0.495 nan 8.380 nan 0.000 0.554 228 V N -1.381 118.485 119.914 -0.079 0.000 3.120 228 V HA 0.558 4.678 4.120 0.000 0.000 0.303 228 V C -0.246 175.797 176.094 -0.086 0.000 1.238 228 V CA -0.951 61.293 62.300 -0.094 0.000 1.008 228 V CB 2.106 33.858 31.823 -0.118 0.000 1.064 228 V HN 0.142 nan 8.190 nan 0.000 0.434 229 Q N 2.350 122.094 119.800 -0.092 0.000 2.490 229 Q HA 0.443 4.784 4.340 0.000 0.000 0.255 229 Q C -0.330 175.617 176.000 -0.089 0.000 0.997 229 Q CA -0.234 55.526 55.803 -0.071 0.000 0.709 229 Q CB 0.938 29.644 28.738 -0.054 0.000 1.255 229 Q HN 0.945 nan 8.270 nan 0.000 0.486 230 N N 3.358 122.005 118.700 -0.089 0.000 2.113 230 N HA 0.126 4.867 4.740 0.000 0.000 0.223 230 N C -0.436 175.061 175.510 -0.021 0.000 1.310 230 N CA -0.147 52.850 53.050 -0.088 0.000 0.896 230 N CB 0.538 38.918 38.487 -0.179 0.000 1.097 230 N HN 0.389 nan 8.380 nan 0.000 0.507 231 L N 0.939 122.147 121.223 -0.025 0.000 2.375 231 L HA 0.412 4.752 4.340 0.000 0.000 0.271 231 L C -0.268 176.595 176.870 -0.011 0.000 1.107 231 L CA -0.262 54.573 54.840 -0.009 0.000 0.806 231 L CB 1.217 43.209 42.059 -0.110 0.000 1.146 231 L HN 0.142 nan 8.230 nan 0.000 0.447 232 Q N 1.996 121.836 119.800 0.066 0.000 2.315 232 Q HA 0.477 4.818 4.340 0.000 0.000 0.273 232 Q C -1.536 174.600 176.000 0.226 0.000 1.053 232 Q CA -0.670 55.219 55.803 0.143 0.000 0.817 232 Q CB 3.174 32.051 28.738 0.231 0.000 1.326 232 Q HN 0.353 nan 8.270 nan 0.000 0.423 233 V N 0.339 120.312 119.914 0.099 0.000 2.483 233 V HA 0.376 4.496 4.120 0.000 0.000 0.295 233 V C -0.129 175.864 176.094 -0.168 0.000 1.035 233 V CA -0.897 61.431 62.300 0.046 0.000 0.896 233 V CB 1.634 33.462 31.823 0.009 0.000 0.986 233 V HN 0.765 nan 8.190 nan 0.000 0.447 234 E N 3.139 123.069 120.200 -0.451 0.000 2.152 234 E HA 0.431 4.782 4.350 0.000 0.000 0.285 234 E C -0.039 176.363 176.600 -0.330 0.000 1.043 234 E CA -0.277 55.632 56.400 -0.818 0.000 0.839 234 E CB 0.931 30.038 29.700 -0.988 0.000 1.069 234 E HN 0.971 nan 8.360 nan 0.000 0.399 235 T N 0.528 114.942 114.554 -0.234 0.000 2.841 235 T HA 0.537 4.888 4.350 0.000 0.000 0.276 235 T C 1.062 175.696 174.700 -0.109 0.000 1.003 235 T CA -0.223 61.804 62.100 -0.120 0.000 0.995 235 T CB 1.325 70.155 68.868 -0.063 0.000 1.260 235 T HN 0.332 nan 8.240 nan 0.000 0.581 236 A N -0.331 122.448 122.820 -0.070 0.000 2.225 236 A HA 0.422 4.742 4.320 0.000 0.000 0.215 236 A C 1.965 179.522 177.584 -0.044 0.000 1.164 236 A CA 1.089 53.093 52.037 -0.056 0.000 0.710 236 A CB -1.197 17.778 19.000 -0.041 0.000 0.780 236 A HN 1.233 nan 8.150 nan 0.000 0.473 237 A N -1.337 121.459 122.820 -0.040 0.000 2.535 237 A HA 0.538 4.859 4.320 0.000 0.000 0.273 237 A C 1.161 178.737 177.584 -0.014 0.000 1.267 237 A CA 0.794 52.819 52.037 -0.020 0.000 0.940 237 A CB -0.848 18.146 19.000 -0.010 0.000 1.101 237 A HN 2.010 nan 8.150 nan 0.000 0.521 238 G N -1.020 107.755 108.800 -0.042 0.000 2.698 238 G HA2 -0.156 3.804 3.960 0.000 0.000 0.225 238 G HA3 -0.156 3.804 3.960 0.000 0.000 0.225 238 G C -0.516 174.363 174.900 -0.035 0.000 1.345 238 G CA -0.580 44.508 45.100 -0.020 0.000 0.871 238 G HN 0.405 nan 8.290 nan 0.000 0.540 239 Y N 1.729 122.030 120.300 0.001 0.000 2.526 239 Y HA 0.449 4.999 4.550 0.000 0.000 0.330 239 Y C 1.399 177.303 175.900 0.006 0.000 1.156 239 Y CA 0.756 58.863 58.100 0.012 0.000 1.419 239 Y CB 0.766 39.240 38.460 0.024 0.000 1.250 239 Y HN 0.528 nan 8.280 nan 0.000 0.540 240 Q N 2.283 122.161 119.800 0.130 0.000 2.394 240 Q HA 0.284 4.624 4.340 0.000 0.000 0.273 240 Q C -1.335 174.697 176.000 0.052 0.000 1.089 240 Q CA -1.242 54.603 55.803 0.070 0.000 0.812 240 Q CB 2.241 30.995 28.738 0.026 0.000 1.353 240 Q HN 0.563 nan 8.270 nan 0.000 0.438 241 D N 1.574 121.993 120.400 0.032 0.000 2.372 241 D HA 0.238 4.879 4.640 0.000 0.000 0.243 241 D C -0.406 175.879 176.300 -0.025 0.000 1.121 241 D CA 0.317 54.321 54.000 0.006 0.000 0.898 241 D CB 1.025 41.829 40.800 0.006 0.000 1.202 241 D HN 0.344 nan 8.370 nan 0.000 0.428 242 I N 1.849 122.383 120.570 -0.060 0.000 2.321 242 I HA 0.063 4.233 4.170 0.000 0.000 0.291 242 I C 0.947 177.064 176.117 0.000 0.000 0.998 242 I CA -0.699 60.556 61.300 -0.075 0.000 1.227 242 I CB 1.104 38.967 38.000 -0.229 0.000 1.368 242 I HN 0.304 nan 8.210 nan 0.000 0.466 243 E N 6.341 126.576 120.200 0.058 0.000 2.398 243 E HA 0.412 4.763 4.350 0.000 0.000 0.263 243 E C -0.376 176.292 176.600 0.114 0.000 1.046 243 E CA -0.703 55.735 56.400 0.064 0.000 0.908 243 E CB 1.019 30.753 29.700 0.057 0.000 0.963 243 E HN 0.603 nan 8.360 nan 0.000 0.431 244 A N 2.481 125.322 122.820 0.034 0.000 2.287 244 A HA 0.280 4.600 4.320 0.000 0.000 0.273 244 A C -0.159 177.361 177.584 -0.107 0.000 1.091 244 A CA -0.245 51.803 52.037 0.019 0.000 0.817 244 A CB 0.693 19.675 19.000 -0.030 0.000 1.069 244 A HN 0.795 nan 8.150 nan 0.000 0.492 245 D N 0.187 120.488 120.400 -0.164 0.000 2.362 245 D HA 0.078 4.718 4.640 0.000 0.000 0.228 245 D C -0.797 175.433 176.300 -0.117 0.000 1.326 245 D CA -0.249 53.571 54.000 -0.300 0.000 0.927 245 D CB 0.375 40.641 40.800 -0.890 0.000 1.501 245 D HN 0.499 nan 8.370 nan 0.000 0.519 246 D N 0.986 121.365 120.400 -0.034 0.000 2.379 246 D HA -0.100 4.540 4.640 0.000 0.000 0.243 246 D C 1.378 177.836 176.300 0.262 0.000 1.088 246 D CA 0.767 54.822 54.000 0.092 0.000 0.925 246 D CB -0.108 40.742 40.800 0.083 0.000 0.888 246 D HN 0.318 nan 8.370 nan 0.000 0.529 247 T N -5.006 109.658 114.554 0.183 0.000 3.003 247 T HA 0.390 4.740 4.350 0.000 0.000 0.261 247 T C 0.918 175.851 174.700 0.388 0.000 1.003 247 T CA -0.066 62.172 62.100 0.231 0.000 0.917 247 T CB 0.529 69.465 68.868 0.113 0.000 1.084 247 T HN 0.154 nan 8.240 nan 0.000 0.522 248 G N -0.376 108.632 108.800 0.347 0.000 2.685 248 G HA2 0.610 4.571 3.960 0.000 0.000 0.298 248 G HA3 0.610 4.571 3.960 0.000 0.000 0.298 248 G C -1.958 173.232 174.900 0.483 0.000 1.277 248 G CA -1.006 44.398 45.100 0.507 0.000 0.986 248 G HN 0.236 nan 8.290 nan 0.000 0.487 249 Y N -0.314 120.208 120.300 0.371 0.000 2.328 249 Y HA 0.409 4.959 4.550 0.000 0.000 0.337 249 Y C 0.111 176.058 175.900 0.078 0.000 0.966 249 Y CA -0.577 57.645 58.100 0.203 0.000 1.136 249 Y CB 2.048 40.518 38.460 0.017 0.000 1.170 249 Y HN 0.382 nan 8.280 nan 0.000 0.470 250 L N 6.045 127.287 121.223 0.032 0.000 2.369 250 L HA 0.340 4.681 4.340 0.000 0.000 0.279 250 L C -0.934 175.810 176.870 -0.211 0.000 1.108 250 L CA 0.026 54.676 54.840 -0.316 0.000 0.852 250 L CB -0.272 41.569 42.059 -0.363 0.000 1.169 250 L HN 0.348 nan 8.230 nan 0.000 0.452 251 I N 5.857 126.159 120.570 -0.447 0.000 2.412 251 I HA 0.471 4.642 4.170 0.000 0.000 0.296 251 I C -0.275 175.518 176.117 -0.540 0.000 0.987 251 I CA -0.471 60.508 61.300 -0.535 0.000 1.180 251 I CB 1.287 38.728 38.000 -0.931 0.000 1.340 251 I HN 0.775 nan 8.210 nan 0.000 0.455 252 N N 4.236 122.662 118.700 -0.458 0.000 2.610 252 N HA 0.360 5.100 4.740 0.000 0.000 0.264 252 N C -1.476 173.801 175.510 -0.389 0.000 1.348 252 N CA -0.428 52.242 53.050 -0.632 0.000 0.819 252 N CB 1.877 39.559 38.487 -1.342 0.000 1.521 252 N HN 0.430 nan 8.380 nan 0.000 0.497 253 C N 0.110 119.198 119.300 -0.353 0.000 2.459 253 C HA 0.762 5.222 4.460 0.000 0.000 0.374 253 C C 1.387 176.290 174.990 -0.145 0.000 1.241 253 C CA 0.090 58.961 59.018 -0.245 0.000 2.352 253 C CB 0.544 28.176 27.740 -0.181 0.000 2.490 253 C HN 0.784 nan 8.230 nan 0.000 0.583 254 G N 0.635 109.391 108.800 -0.073 0.000 2.613 254 G HA2 0.431 4.391 3.960 0.000 0.000 0.303 254 G HA3 0.431 4.391 3.960 0.000 0.000 0.303 254 G C 0.864 175.811 174.900 0.078 0.000 1.312 254 G CA 0.320 45.451 45.100 0.052 0.000 1.036 254 G HN 0.851 nan 8.290 nan 0.000 0.513 255 S N -1.498 114.305 115.700 0.172 0.000 2.447 255 S HA -0.173 4.297 4.470 0.000 0.000 0.233 255 S C 1.891 176.558 174.600 0.112 0.000 1.006 255 S CA 1.085 59.387 58.200 0.170 0.000 0.957 255 S CB -0.477 62.860 63.200 0.228 0.000 0.773 255 S HN 0.565 nan 8.310 nan 0.000 0.507 256 Y N 1.690 121.891 120.300 -0.165 0.000 2.224 256 Y HA -0.029 4.521 4.550 0.000 0.000 0.289 256 Y C 2.411 178.187 175.900 -0.205 0.000 1.146 256 Y CA 1.612 59.405 58.100 -0.511 0.000 1.182 256 Y CB -0.400 37.469 38.460 -0.986 0.000 0.983 256 Y HN 0.325 nan 8.280 nan 0.000 0.524 257 M N 0.169 119.719 119.600 -0.083 0.000 2.117 257 M HA -0.091 4.389 4.480 0.000 0.000 0.262 257 M C 2.203 178.446 176.300 -0.095 0.000 1.065 257 M CA 2.026 57.256 55.300 -0.117 0.000 1.114 257 M CB -0.754 31.762 32.600 -0.140 0.000 1.361 257 M HN 0.233 nan 8.290 nan 0.000 0.408 258 A N -0.986 121.805 122.820 -0.049 0.000 1.902 258 A HA -0.237 4.083 4.320 0.000 0.000 0.217 258 A C 2.337 179.872 177.584 -0.081 0.000 1.181 258 A CA 1.983 54.003 52.037 -0.028 0.000 0.623 258 A CB -1.405 17.607 19.000 0.020 0.000 0.818 258 A HN 0.780 nan 8.150 nan 0.000 0.443 259 H N -0.784 118.161 119.070 -0.209 0.000 2.389 259 H HA -0.073 4.483 4.556 0.000 0.000 0.299 259 H C 1.857 176.995 175.328 -0.316 0.000 1.081 259 H CA 1.712 57.610 56.048 -0.250 0.000 1.345 259 H CB -0.046 29.531 29.762 -0.308 0.000 1.393 259 H HN 0.307 nan 8.280 nan 0.000 0.520 260 L N 1.076 122.076 121.223 -0.372 0.000 2.027 260 L HA -0.107 4.233 4.340 0.000 0.000 0.206 260 L C 2.597 179.153 176.870 -0.523 0.000 1.074 260 L CA 2.229 56.855 54.840 -0.356 0.000 0.745 260 L CB -0.961 41.004 42.059 -0.156 0.000 0.898 260 L HN 0.458 nan 8.230 nan 0.000 0.433 261 T N -4.308 109.942 114.554 -0.507 0.000 3.272 261 T HA 0.072 4.422 4.350 0.000 0.000 0.250 261 T C 0.972 175.419 174.700 -0.422 0.000 1.082 261 T CA 0.347 62.030 62.100 -0.695 0.000 0.968 261 T CB -0.959 67.640 68.868 -0.448 0.000 1.015 261 T HN 0.365 nan 8.240 nan 0.000 0.563 262 N N 1.723 120.211 118.700 -0.354 0.000 2.696 262 N HA -0.300 4.440 4.740 0.000 0.000 0.249 262 N C 0.172 175.615 175.510 -0.112 0.000 1.090 262 N CA 0.931 53.844 53.050 -0.227 0.000 0.716 262 N CB -1.725 36.639 38.487 -0.205 0.000 1.020 262 N HN 0.746 nan 8.380 nan 0.000 0.548 263 N N -3.921 114.730 118.700 -0.083 0.000 2.925 263 N HA -0.292 4.449 4.740 0.000 0.000 0.244 263 N C 0.346 175.887 175.510 0.053 0.000 1.000 263 N CA 0.967 54.013 53.050 -0.007 0.000 0.895 263 N CB -1.387 37.097 38.487 -0.006 0.000 1.119 263 N HN 0.564 nan 8.380 nan 0.000 0.569 264 Y N 0.027 120.271 120.300 -0.094 0.000 2.293 264 Y HA 0.015 4.565 4.550 0.000 0.000 0.291 264 Y C -0.045 175.969 175.900 0.190 0.000 1.137 264 Y CA 1.347 59.423 58.100 -0.041 0.000 1.202 264 Y CB 0.214 38.562 38.460 -0.186 0.000 0.990 264 Y HN 0.152 nan 8.280 nan 0.000 0.537 265 Y N 2.224 122.542 120.300 0.029 0.000 2.712 265 Y HA 0.329 4.879 4.550 0.000 0.000 0.328 265 Y C 0.004 175.878 175.900 -0.044 0.000 0.995 265 Y CA -1.869 56.221 58.100 -0.017 0.000 1.283 265 Y CB 0.184 38.682 38.460 0.063 0.000 1.092 265 Y HN -0.116 nan 8.280 nan 0.000 0.519 266 K N 1.779 122.228 120.400 0.082 0.000 2.295 266 K HA 0.563 4.884 4.320 0.000 0.000 0.270 266 K C -0.001 176.598 176.600 -0.001 0.000 1.011 266 K CA -0.306 55.997 56.287 0.027 0.000 0.953 266 K CB 0.677 33.176 32.500 -0.000 0.000 0.956 266 K HN 0.691 nan 8.250 nan 0.000 0.477 267 A N 5.764 128.592 122.820 0.013 0.000 2.396 267 A HA 0.292 4.613 4.320 0.000 0.000 0.279 267 A C -2.305 175.287 177.584 0.015 0.000 1.165 267 A CA -1.469 50.569 52.037 0.002 0.000 0.824 267 A CB -0.062 18.973 19.000 0.058 0.000 1.100 267 A HN 0.503 nan 8.150 nan 0.000 0.516 268 P HA 0.069 nan 4.420 nan 0.000 0.264 268 P C -0.364 177.083 177.300 0.245 0.000 1.193 268 P CA 0.049 63.163 63.100 0.023 0.000 0.763 268 P CB 0.382 31.981 31.700 -0.169 0.000 0.810 269 I N 5.475 126.176 120.570 0.219 0.000 2.352 269 I HA 0.179 4.350 4.170 0.000 0.000 0.290 269 I C 0.842 177.181 176.117 0.371 0.000 1.036 269 I CA 0.091 61.555 61.300 0.273 0.000 1.336 269 I CB -0.167 37.900 38.000 0.112 0.000 1.407 269 I HN 0.571 nan 8.210 nan 0.000 0.497 270 H N 6.353 125.525 119.070 0.170 0.000 2.980 270 H HA 0.744 5.300 4.556 0.000 0.000 0.367 270 H C -1.063 174.422 175.328 0.261 0.000 1.206 270 H CA -1.155 55.029 56.048 0.227 0.000 1.126 270 H CB 1.835 31.720 29.762 0.204 0.000 1.838 270 H HN 0.631 nan 8.280 nan 0.000 0.552 271 R N 0.332 121.061 120.500 0.382 0.000 2.855 271 R HA 0.731 5.071 4.340 0.000 0.000 0.266 271 R C -1.673 174.799 176.300 0.286 0.000 1.034 271 R CA -1.188 55.110 56.100 0.330 0.000 0.944 271 R CB 1.834 32.287 30.300 0.255 0.000 1.219 271 R HN 0.248 nan 8.270 nan 0.000 0.474 272 V N 1.878 121.975 119.914 0.304 0.000 2.378 272 V HA 0.311 4.431 4.120 0.000 0.000 0.288 272 V C -0.173 176.011 176.094 0.151 0.000 1.016 272 V CA -0.981 61.471 62.300 0.252 0.000 0.840 272 V CB 1.355 33.430 31.823 0.420 0.000 0.994 272 V HN 0.649 nan 8.190 nan 0.000 0.431 273 K N 3.146 123.589 120.400 0.071 0.000 2.355 273 K HA 0.094 4.414 4.320 0.000 0.000 0.270 273 K C -0.372 176.251 176.600 0.038 0.000 1.003 273 K CA -0.181 56.133 56.287 0.046 0.000 0.957 273 K CB 0.848 33.350 32.500 0.003 0.000 0.939 273 K HN 0.703 nan 8.250 nan 0.000 0.482 274 W N 3.914 125.144 121.300 -0.118 0.000 2.356 274 W HA 0.278 4.938 4.660 0.000 0.000 0.311 274 W C -1.218 175.195 176.519 -0.177 0.000 1.328 274 W CA -0.369 56.873 57.345 -0.171 0.000 1.251 274 W CB 0.524 29.860 29.460 -0.207 0.000 1.280 274 W HN 0.102 nan 8.180 nan 0.000 0.524 275 V N 7.676 127.118 119.914 -0.787 0.000 2.447 275 V HA 0.066 4.186 4.120 0.000 0.000 0.292 275 V C -0.160 175.393 176.094 -0.902 0.000 1.021 275 V CA -1.059 60.773 62.300 -0.780 0.000 0.850 275 V CB 1.305 32.870 31.823 -0.430 0.000 1.005 275 V HN 0.515 nan 8.190 nan 0.000 0.426 276 N N 4.226 122.253 118.700 -1.122 0.000 2.739 276 N HA 0.566 5.306 4.740 0.000 0.000 0.266 276 N C -0.369 175.127 175.510 -0.023 0.000 1.168 276 N CA 0.364 53.074 53.050 -0.566 0.000 1.055 276 N CB 0.503 38.678 38.487 -0.520 0.000 1.393 276 N HN 0.919 nan 8.380 nan 0.000 0.514 277 A N 1.597 124.446 122.820 0.047 0.000 2.605 277 A HA 0.363 4.684 4.320 0.000 0.000 0.294 277 A C -0.932 176.739 177.584 0.145 0.000 1.062 277 A CA -0.792 51.320 52.037 0.125 0.000 0.682 277 A CB 0.913 19.898 19.000 -0.025 0.000 1.278 277 A HN 0.336 nan 8.150 nan 0.000 0.410 278 E N 1.948 122.235 120.200 0.144 0.000 2.081 278 E HA 0.289 4.639 4.350 0.000 0.000 0.270 278 E C -0.289 176.373 176.600 0.105 0.000 1.180 278 E CA 0.150 56.633 56.400 0.139 0.000 0.926 278 E CB 0.209 29.978 29.700 0.115 0.000 1.035 278 E HN 0.436 nan 8.360 nan 0.000 0.418 279 R N 1.545 122.133 120.500 0.146 0.000 2.855 279 R HA 0.426 4.766 4.340 0.000 0.000 0.266 279 R C 0.019 176.454 176.300 0.226 0.000 1.034 279 R CA -0.755 55.428 56.100 0.137 0.000 0.944 279 R CB 1.513 31.854 30.300 0.068 0.000 1.219 279 R HN 0.487 nan 8.270 nan 0.000 0.474 280 Q N -0.886 119.041 119.800 0.210 0.000 2.456 280 Q HA 0.711 5.051 4.340 0.000 0.000 0.284 280 Q C -1.212 174.926 176.000 0.230 0.000 1.061 280 Q CA -0.872 55.070 55.803 0.232 0.000 0.799 280 Q CB 2.500 31.372 28.738 0.222 0.000 1.445 280 Q HN 0.378 nan 8.270 nan 0.000 0.411 281 S N 0.843 116.690 115.700 0.244 0.000 2.541 281 S HA 0.674 5.144 4.470 0.000 0.000 0.280 281 S C -1.753 172.959 174.600 0.186 0.000 1.112 281 S CA -0.578 57.743 58.200 0.201 0.000 0.925 281 S CB 0.979 64.365 63.200 0.310 0.000 1.067 281 S HN 0.497 nan 8.310 nan 0.000 0.479 282 L N 5.934 127.257 121.223 0.167 0.000 2.462 282 L HA 0.471 4.812 4.340 0.000 0.000 0.255 282 L C -2.374 174.594 176.870 0.162 0.000 1.076 282 L CA -1.143 53.821 54.840 0.207 0.000 0.920 282 L CB 1.822 44.047 42.059 0.278 0.000 1.214 282 L HN 0.413 nan 8.230 nan 0.000 0.472 283 P HA 0.265 nan 4.420 nan 0.000 0.288 283 P C -1.101 176.039 177.300 -0.267 0.000 1.267 283 P CA -0.458 62.515 63.100 -0.213 0.000 0.815 283 P CB 1.573 32.985 31.700 -0.481 0.000 0.989 284 F N 3.985 123.683 119.950 -0.420 0.000 2.402 284 F HA 0.487 5.014 4.527 0.000 0.000 0.355 284 F C -1.288 174.242 175.800 -0.450 0.000 1.123 284 F CA -1.438 56.351 58.000 -0.351 0.000 1.021 284 F CB 0.583 39.440 39.000 -0.238 0.000 1.160 284 F HN 0.068 nan 8.300 nan 0.000 0.451 285 F N 6.143 125.732 119.950 -0.601 0.000 2.371 285 F HA 0.375 4.903 4.527 0.000 0.000 0.363 285 F C -0.040 175.312 175.800 -0.747 0.000 1.122 285 F CA -0.910 56.794 58.000 -0.493 0.000 1.129 285 F CB 0.958 39.789 39.000 -0.282 0.000 1.173 285 F HN 0.074 nan 8.300 nan 0.000 0.489 286 V N 5.054 124.687 119.914 -0.468 0.000 2.397 286 V HA 0.117 4.237 4.120 0.000 0.000 0.262 286 V C -0.082 175.791 176.094 -0.368 0.000 1.047 286 V CA -0.174 61.816 62.300 -0.516 0.000 1.003 286 V CB -0.421 31.071 31.823 -0.551 0.000 1.037 286 V HN 0.622 nan 8.190 nan 0.000 0.480 287 N N 4.522 123.034 118.700 -0.312 0.000 2.319 287 N HA 0.628 5.368 4.740 0.000 0.000 0.305 287 N C -0.224 174.957 175.510 -0.549 0.000 1.103 287 N CA -0.644 52.147 53.050 -0.432 0.000 0.815 287 N CB 2.467 40.921 38.487 -0.056 0.000 1.288 287 N HN 0.353 nan 8.380 nan 0.000 0.493 288 L N -0.152 120.348 121.223 -1.205 0.000 2.946 288 L HA 0.557 4.898 4.340 0.000 0.000 0.189 288 L C 1.560 178.319 176.870 -0.184 0.000 1.249 288 L CA -0.853 53.663 54.840 -0.539 0.000 1.098 288 L CB -0.106 41.578 42.059 -0.624 0.000 2.064 288 L HN 0.445 nan 8.230 nan 0.000 0.522 289 G N -2.137 106.686 108.800 0.037 0.000 2.504 289 G HA2 0.126 4.087 3.960 0.000 0.000 0.288 289 G HA3 0.126 4.087 3.960 0.000 0.000 0.288 289 G C -0.032 175.024 174.900 0.261 0.000 1.182 289 G CA -0.198 45.035 45.100 0.220 0.000 0.894 289 G HN 0.542 nan 8.290 nan 0.000 0.521 290 Y N -0.209 120.242 120.300 0.251 0.000 2.165 290 Y HA -0.133 4.417 4.550 0.000 0.000 0.286 290 Y C 1.961 177.977 175.900 0.193 0.000 1.155 290 Y CA 2.281 60.532 58.100 0.252 0.000 1.164 290 Y CB 0.412 39.081 38.460 0.348 0.000 0.978 290 Y HN 0.411 nan 8.280 nan 0.000 0.513 291 D N -0.691 119.876 120.400 0.279 0.000 2.339 291 D HA 0.056 4.696 4.640 0.000 0.000 0.217 291 D C 0.152 176.528 176.300 0.126 0.000 1.050 291 D CA 0.291 54.394 54.000 0.170 0.000 0.856 291 D CB -0.020 40.907 40.800 0.211 0.000 0.922 291 D HN 0.043 nan 8.370 nan 0.000 0.518 292 S N 0.406 116.181 115.700 0.125 0.000 2.498 292 S HA 0.206 4.677 4.470 0.000 0.000 0.281 292 S C 0.179 174.780 174.600 0.000 0.000 1.265 292 S CA -0.256 57.984 58.200 0.066 0.000 1.071 292 S CB 1.158 64.359 63.200 0.002 0.000 0.894 292 S HN -0.092 nan 8.310 nan 0.000 0.491 293 V N 5.872 125.771 119.914 -0.024 0.000 2.444 293 V HA 0.491 4.611 4.120 0.000 0.000 0.294 293 V C -0.185 175.878 176.094 -0.051 0.000 1.022 293 V CA -0.568 61.745 62.300 0.021 0.000 0.850 293 V CB 1.352 33.213 31.823 0.064 0.000 0.992 293 V HN 0.751 nan 8.190 nan 0.000 0.426 294 I N 2.733 123.309 120.570 0.010 0.000 2.474 294 I HA 0.405 4.575 4.170 0.000 0.000 0.294 294 I C -0.551 175.631 176.117 0.108 0.000 1.005 294 I CA -0.567 60.727 61.300 -0.011 0.000 1.113 294 I CB 2.234 40.219 38.000 -0.024 0.000 1.289 294 I HN 0.544 nan 8.210 nan 0.000 0.436 295 D N 7.903 128.394 120.400 0.150 0.000 2.339 295 D HA 0.228 4.868 4.640 0.000 0.000 0.256 295 D C -2.332 174.127 176.300 0.264 0.000 1.214 295 D CA -0.745 53.358 54.000 0.172 0.000 0.877 295 D CB 0.863 41.754 40.800 0.152 0.000 1.111 295 D HN 0.145 nan 8.370 nan 0.000 0.478 296 P HA 0.180 nan 4.420 nan 0.000 0.269 296 P C -0.935 176.474 177.300 0.182 0.000 1.209 296 P CA -0.089 63.032 63.100 0.035 0.000 0.776 296 P CB 0.384 31.954 31.700 -0.217 0.000 0.876 297 F N -1.094 118.802 119.950 -0.091 0.000 2.645 297 F HA 0.655 5.182 4.527 0.000 0.000 0.310 297 F C -1.363 174.355 175.800 -0.136 0.000 1.102 297 F CA -1.333 56.602 58.000 -0.107 0.000 0.952 297 F CB 1.252 40.181 39.000 -0.118 0.000 1.326 297 F HN 0.032 nan 8.300 nan 0.000 0.456 298 D N 1.966 122.339 120.400 -0.046 0.000 2.462 298 D HA 0.467 5.107 4.640 0.000 0.000 0.245 298 D C -2.298 173.922 176.300 -0.134 0.000 1.122 298 D CA -2.490 51.412 54.000 -0.163 0.000 0.864 298 D CB 2.204 42.941 40.800 -0.104 0.000 1.098 298 D HN 0.217 nan 8.370 nan 0.000 0.541 299 P HA 0.014 nan 4.420 nan 0.000 0.231 299 P C 0.727 177.825 177.300 -0.337 0.000 1.158 299 P CA 0.683 63.542 63.100 -0.402 0.000 0.763 299 P CB 0.271 31.384 31.700 -0.979 0.000 0.805 300 R N -0.873 119.503 120.500 -0.207 0.000 2.317 300 R HA 0.135 4.475 4.340 0.000 0.000 0.208 300 R C 0.440 176.712 176.300 -0.047 0.000 0.914 300 R CA 0.283 56.341 56.100 -0.070 0.000 1.060 300 R CB 0.266 30.578 30.300 0.021 0.000 1.015 300 R HN 0.341 nan 8.270 nan 0.000 0.498 301 E N 0.081 120.245 120.200 -0.059 0.000 2.195 301 E HA 0.158 4.509 4.350 0.000 0.000 0.271 301 E C -2.062 174.512 176.600 -0.044 0.000 0.923 301 E CA -2.079 54.297 56.400 -0.040 0.000 0.790 301 E CB 1.908 31.588 29.700 -0.033 0.000 1.155 301 E HN -0.204 nan 8.360 nan 0.000 0.402 302 P HA -0.201 nan 4.420 nan 0.000 0.214 302 P C 1.067 178.341 177.300 -0.043 0.000 1.163 302 P CA 1.365 64.442 63.100 -0.038 0.000 0.889 302 P CB 0.192 31.875 31.700 -0.029 0.000 0.790 303 N N -1.269 117.410 118.700 -0.035 0.000 2.331 303 N HA -0.087 4.653 4.740 0.000 0.000 0.180 303 N C 0.914 176.401 175.510 -0.039 0.000 1.019 303 N CA 0.941 53.969 53.050 -0.036 0.000 0.881 303 N CB -0.231 38.240 38.487 -0.026 0.000 0.972 303 N HN 0.075 nan 8.380 nan 0.000 0.435 304 G N 1.508 110.289 108.800 -0.032 0.000 2.160 304 G HA2 -0.312 3.648 3.960 0.000 0.000 0.244 304 G HA3 -0.312 3.648 3.960 0.000 0.000 0.244 304 G C -0.142 174.769 174.900 0.018 0.000 1.022 304 G CA 0.682 45.776 45.100 -0.011 0.000 0.741 304 G HN 0.696 nan 8.290 nan 0.000 0.508 305 K N 0.066 120.465 120.400 -0.002 0.000 2.144 305 K HA 0.734 5.054 4.320 0.000 0.000 0.270 305 K C 0.543 177.139 176.600 -0.008 0.000 1.005 305 K CA 0.129 56.417 56.287 0.002 0.000 0.932 305 K CB 1.384 33.880 32.500 -0.007 0.000 1.021 305 K HN 0.575 nan 8.250 nan 0.000 0.462 306 S N 0.798 116.491 115.700 -0.012 0.000 2.677 306 S HA 0.292 4.763 4.470 0.000 0.000 0.304 306 S C -0.147 174.428 174.600 -0.040 0.000 1.108 306 S CA -0.326 57.848 58.200 -0.044 0.000 0.944 306 S CB 1.444 64.597 63.200 -0.079 0.000 1.127 306 S HN 0.790 nan 8.310 nan 0.000 0.511 307 D N 0.116 120.484 120.400 -0.052 0.000 2.216 307 D HA 0.040 4.680 4.640 0.000 0.000 0.208 307 D C 0.399 176.674 176.300 -0.042 0.000 0.960 307 D CA -0.070 53.908 54.000 -0.036 0.000 0.861 307 D CB -0.228 40.554 40.800 -0.030 0.000 0.985 307 D HN 0.400 nan 8.370 nan 0.000 0.493 308 R N 1.289 121.738 120.500 -0.085 0.000 2.640 308 R HA 0.138 4.478 4.340 0.000 0.000 0.270 308 R C -0.116 176.146 176.300 -0.065 0.000 1.024 308 R CA 0.373 56.408 56.100 -0.109 0.000 1.085 308 R CB 0.372 30.475 30.300 -0.328 0.000 0.963 308 R HN 0.398 nan 8.270 nan 0.000 0.426 309 E N 3.759 123.977 120.200 0.029 0.000 2.283 309 E HA 0.225 4.576 4.350 0.000 0.000 0.271 309 E C -2.111 174.567 176.600 0.129 0.000 1.031 309 E CA -1.999 54.438 56.400 0.063 0.000 0.868 309 E CB 0.658 30.401 29.700 0.070 0.000 1.094 309 E HN 0.374 nan 8.360 nan 0.000 0.401 310 P HA -0.006 nan 4.420 nan 0.000 0.268 310 P C -1.052 176.339 177.300 0.151 0.000 1.205 310 P CA -0.138 63.047 63.100 0.141 0.000 0.771 310 P CB 0.600 32.357 31.700 0.095 0.000 0.858 311 L N 3.017 124.342 121.223 0.170 0.000 2.372 311 L HA 0.325 4.665 4.340 0.000 0.000 0.274 311 L C 0.087 177.041 176.870 0.140 0.000 0.988 311 L CA -0.575 54.315 54.840 0.084 0.000 0.833 311 L CB 1.460 43.451 42.059 -0.112 0.000 1.236 311 L HN 0.459 nan 8.230 nan 0.000 0.410 312 S N 3.435 119.171 115.700 0.061 0.000 2.562 312 S HA 0.051 4.522 4.470 0.000 0.000 0.281 312 S C 1.128 175.718 174.600 -0.017 0.000 1.333 312 S CA 0.038 58.254 58.200 0.028 0.000 1.052 312 S CB 0.250 63.427 63.200 -0.038 0.000 0.884 312 S HN 0.646 nan 8.310 nan 0.000 0.506 313 Y N 3.685 123.888 120.300 -0.162 0.000 2.207 313 Y HA -0.027 4.524 4.550 0.000 0.000 0.287 313 Y C 2.359 178.149 175.900 -0.184 0.000 1.156 313 Y CA 2.180 60.107 58.100 -0.289 0.000 1.182 313 Y CB -0.851 37.378 38.460 -0.384 0.000 0.979 313 Y HN 0.918 nan 8.280 nan 0.000 0.521 314 G N -0.628 108.039 108.800 -0.221 0.000 2.422 314 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 314 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 314 G C 1.338 176.030 174.900 -0.346 0.000 1.146 314 G CA 1.239 46.023 45.100 -0.528 0.000 0.769 314 G HN 0.343 nan 8.290 nan 0.000 0.547 315 D N -0.626 119.607 120.400 -0.278 0.000 2.123 315 D HA -0.089 4.551 4.640 0.000 0.000 0.200 315 D C 1.932 178.150 176.300 -0.137 0.000 0.976 315 D CA 0.738 54.646 54.000 -0.153 0.000 0.831 315 D CB -0.388 40.352 40.800 -0.100 0.000 0.974 315 D HN 0.383 nan 8.370 nan 0.000 0.469 316 Y N 1.571 121.697 120.300 -0.290 0.000 2.053 316 Y HA -0.257 4.293 4.550 0.000 0.000 0.277 316 Y C 2.229 177.925 175.900 -0.339 0.000 1.159 316 Y CA 1.408 59.307 58.100 -0.335 0.000 1.125 316 Y CB -0.628 37.532 38.460 -0.500 0.000 0.969 316 Y HN -0.072 nan 8.280 nan 0.000 0.492 317 L N 0.782 121.737 121.223 -0.446 0.000 2.046 317 L HA -0.233 4.107 4.340 0.000 0.000 0.208 317 L C 2.440 179.143 176.870 -0.278 0.000 1.077 317 L CA 1.981 56.577 54.840 -0.406 0.000 0.747 317 L CB -0.856 41.141 42.059 -0.104 0.000 0.896 317 L HN 0.390 nan 8.230 nan 0.000 0.432 318 Q N -0.751 118.952 119.800 -0.161 0.000 2.030 318 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 318 Q C 2.005 177.919 176.000 -0.145 0.000 0.986 318 Q CA 1.901 57.648 55.803 -0.094 0.000 0.843 318 Q CB -0.269 28.458 28.738 -0.018 0.000 0.904 318 Q HN 0.597 nan 8.270 nan 0.000 0.420 319 N N -0.193 118.397 118.700 -0.183 0.000 2.142 319 N HA -0.101 4.639 4.740 0.000 0.000 0.186 319 N C 1.861 177.228 175.510 -0.238 0.000 1.023 319 N CA 1.342 54.284 53.050 -0.180 0.000 0.852 319 N CB -0.381 38.012 38.487 -0.157 0.000 0.998 319 N HN 0.302 nan 8.380 nan 0.000 0.424 320 G N 1.764 110.334 108.800 -0.384 0.000 2.422 320 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 320 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 320 G C 1.727 176.448 174.900 -0.298 0.000 1.146 320 G CA 0.297 45.144 45.100 -0.422 0.000 0.769 320 G HN 0.184 nan 8.290 nan 0.000 0.547 321 L N 0.799 121.862 121.223 -0.267 0.000 2.072 321 L HA -0.057 4.284 4.340 0.000 0.000 0.205 321 L C 3.107 179.890 176.870 -0.146 0.000 1.079 321 L CA 1.123 55.845 54.840 -0.197 0.000 0.752 321 L CB -0.568 41.393 42.059 -0.163 0.000 0.906 321 L HN 0.269 nan 8.230 nan 0.000 0.436 322 V N -2.767 117.070 119.914 -0.129 0.000 2.759 322 V HA -0.180 3.940 4.120 0.000 0.000 0.256 322 V C 2.564 178.599 176.094 -0.098 0.000 1.080 322 V CA 1.760 64.001 62.300 -0.097 0.000 1.101 322 V CB -0.781 30.993 31.823 -0.081 0.000 0.698 322 V HN 0.539 nan 8.190 nan 0.000 0.477 323 S N 2.220 117.849 115.700 -0.118 0.000 2.402 323 S HA 0.036 4.506 4.470 0.000 0.000 0.229 323 S C 0.931 175.467 174.600 -0.107 0.000 1.021 323 S CA 0.860 58.996 58.200 -0.107 0.000 0.974 323 S CB -1.100 62.030 63.200 -0.118 0.000 0.800 323 S HN 0.833 nan 8.310 nan 0.000 0.484 324 L N -0.248 120.902 121.223 -0.121 0.000 2.456 324 L HA 0.640 4.980 4.340 0.000 0.000 0.257 324 L C -0.350 176.469 176.870 -0.085 0.000 1.162 324 L CA -1.240 53.529 54.840 -0.118 0.000 0.808 324 L CB -0.446 41.523 42.059 -0.150 0.000 1.136 324 L HN -0.030 nan 8.230 nan 0.000 0.466 325 I N 1.922 122.451 120.570 -0.069 0.000 2.436 325 I HA 0.180 4.350 4.170 0.000 0.000 0.289 325 I C 1.051 177.163 176.117 -0.008 0.000 1.083 325 I CA 0.402 61.680 61.300 -0.037 0.000 1.372 325 I CB -0.339 37.653 38.000 -0.015 0.000 1.408 325 I HN 0.540 nan 8.210 nan 0.000 0.516 326 N N 4.834 123.523 118.700 -0.018 0.000 2.149 326 N HA -0.171 4.569 4.740 0.000 0.000 0.188 326 N C 1.451 177.008 175.510 0.078 0.000 1.019 326 N CA 1.381 54.437 53.050 0.009 0.000 0.857 326 N CB -0.189 38.267 38.487 -0.052 0.000 0.997 326 N HN 0.541 nan 8.380 nan 0.000 0.426 327 K N 0.129 120.534 120.400 0.009 0.000 2.097 327 K HA -0.035 4.286 4.320 0.000 0.000 0.206 327 K C 1.363 178.198 176.600 0.391 0.000 1.049 327 K CA 1.255 57.577 56.287 0.057 0.000 0.933 327 K CB -0.066 32.369 32.500 -0.108 0.000 0.717 327 K HN 0.202 nan 8.250 nan 0.000 0.442 328 N N -0.616 118.234 118.700 0.251 0.000 2.220 328 N HA 0.013 4.753 4.740 0.000 0.000 0.182 328 N C 0.750 176.306 175.510 0.078 0.000 1.023 328 N CA 0.981 54.168 53.050 0.228 0.000 0.856 328 N CB 0.063 38.664 38.487 0.191 0.000 0.997 328 N HN 0.288 nan 8.380 nan 0.000 0.429 329 G N 0.346 109.169 108.800 0.037 0.000 2.641 329 G HA2 -0.300 3.660 3.960 0.000 0.000 0.254 329 G HA3 -0.300 3.660 3.960 0.000 0.000 0.254 329 G C -0.632 174.098 174.900 -0.283 0.000 1.315 329 G CA 0.240 45.266 45.100 -0.124 0.000 0.907 329 G HN 0.520 nan 8.290 nan 0.000 0.572 330 Q N -1.498 118.091 119.800 -0.353 0.000 2.671 330 Q HA 0.344 4.684 4.340 0.000 0.000 0.218 330 Q C -0.407 175.169 176.000 -0.707 0.000 0.712 330 Q CA 0.944 56.539 55.803 -0.347 0.000 0.843 330 Q CB -1.059 27.517 28.738 -0.270 0.000 0.562 330 Q HN 2.400 nan 8.270 nan 0.000 0.435 331 T N 0.000 113.985 114.554 -0.948 0.000 3.816 331 T HA 0.000 4.350 4.350 0.000 0.000 0.228 331 T CA 0.000 61.408 62.100 -1.154 0.000 1.349 331 T CB 0.000 68.308 68.868 -0.933 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658