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 1s64_1_G DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.807 175.800 0.012 0.000 0.967 55 F CA 0.000 58.003 58.000 0.005 0.000 1.383 55 F CB 0.000 39.002 39.000 0.003 0.000 1.145 56 L N 2.229 123.602 121.223 0.251 0.000 2.433 56 L HA 0.421 4.760 4.340 -0.000 0.000 0.284 56 L C 0.505 177.493 176.870 0.196 0.000 1.120 56 L CA 0.184 55.108 54.840 0.139 0.000 0.879 56 L CB -0.023 42.045 42.059 0.015 0.000 1.232 56 L HN 0.326 nan 8.230 nan 0.000 0.454 57 S N 3.579 119.376 115.700 0.163 0.000 2.573 57 S HA 0.081 4.551 4.470 -0.000 0.000 0.277 57 S C 1.392 176.067 174.600 0.125 0.000 1.346 57 S CA -0.268 58.003 58.200 0.119 0.000 1.034 57 S CB 0.451 63.691 63.200 0.065 0.000 0.879 57 S HN 0.716 nan 8.310 nan 0.000 0.528 58 L N 1.829 123.006 121.223 -0.076 0.000 2.465 58 L HA 0.030 4.370 4.340 -0.000 0.000 0.224 58 L C 1.365 177.982 176.870 -0.422 0.000 1.145 58 L CA 0.993 55.549 54.840 -0.474 0.000 0.834 58 L CB -0.175 41.660 42.059 -0.373 0.000 0.944 58 L HN 0.783 nan 8.230 nan 0.000 0.451 59 D N -2.436 117.870 120.400 -0.158 0.000 2.479 59 D HA -0.003 4.637 4.640 -0.000 0.000 0.218 59 D C 0.631 176.924 176.300 -0.012 0.000 1.177 59 D CA -0.060 53.886 54.000 -0.090 0.000 0.830 59 D CB 0.268 41.034 40.800 -0.057 0.000 1.014 59 D HN -0.044 nan 8.370 nan 0.000 0.503 60 S N 1.303 117.026 115.700 0.037 0.000 2.564 60 S HA 0.201 4.671 4.470 -0.000 0.000 0.278 60 S C -1.422 173.226 174.600 0.081 0.000 1.333 60 S CA -0.832 57.410 58.200 0.070 0.000 1.048 60 S CB 1.540 64.801 63.200 0.102 0.000 0.900 60 S HN -0.180 nan 8.310 nan 0.000 0.505 61 P HA -0.064 nan 4.420 nan 0.000 0.216 61 P C 1.016 178.348 177.300 0.054 0.000 1.150 61 P CA 1.289 64.416 63.100 0.044 0.000 0.837 61 P CB -0.151 31.564 31.700 0.026 0.000 0.786 62 T N -5.400 109.182 114.554 0.048 0.000 3.235 62 T HA 0.042 4.392 4.350 -0.000 0.000 0.251 62 T C 0.252 174.963 174.700 0.018 0.000 1.060 62 T CA -0.535 61.577 62.100 0.020 0.000 0.949 62 T CB -1.312 67.550 68.868 -0.010 0.000 1.020 62 T HN -0.014 nan 8.240 nan 0.000 0.564 63 Y N 1.949 122.225 120.300 -0.040 0.000 2.511 63 Y HA 0.413 4.963 4.550 -0.000 0.000 0.332 63 Y C -0.539 175.319 175.900 -0.070 0.000 1.177 63 Y CA -0.413 57.654 58.100 -0.056 0.000 1.422 63 Y CB 0.523 38.961 38.460 -0.038 0.000 1.271 63 Y HN 0.054 nan 8.280 nan 0.000 0.550 64 V N 7.570 126.978 119.914 -0.844 0.000 2.588 64 V HA 0.256 4.376 4.120 -0.000 0.000 0.304 64 V C -0.145 175.483 176.094 -0.777 0.000 1.042 64 V CA -1.326 60.631 62.300 -0.571 0.000 0.877 64 V CB 1.591 33.186 31.823 -0.380 0.000 0.996 64 V HN 0.726 nan 8.190 nan 0.000 0.425 65 L N 2.962 123.982 121.223 -0.338 0.000 2.492 65 L HA 0.072 4.412 4.340 -0.000 0.000 0.280 65 L C 1.128 177.795 176.870 -0.339 0.000 1.240 65 L CA 0.330 55.063 54.840 -0.178 0.000 0.831 65 L CB 0.111 42.170 42.059 0.001 0.000 1.100 65 L HN 0.695 nan 8.230 nan 0.000 0.505 66 Y N 0.682 120.710 120.300 -0.453 0.000 2.352 66 Y HA -0.181 4.369 4.550 -0.000 0.000 0.292 66 Y C 2.462 177.972 175.900 -0.650 0.000 1.136 66 Y CA 1.098 58.732 58.100 -0.777 0.000 1.227 66 Y CB -0.153 37.490 38.460 -1.362 0.000 0.991 66 Y HN 0.555 nan 8.280 nan 0.000 0.545 67 R N -0.249 120.127 120.500 -0.207 0.000 2.189 67 R HA -0.094 4.246 4.340 -0.000 0.000 0.223 67 R C 0.391 176.700 176.300 0.016 0.000 1.092 67 R CA 1.863 57.989 56.100 0.042 0.000 0.989 67 R CB -0.296 30.097 30.300 0.155 0.000 0.876 67 R HN 0.141 nan 8.270 nan 0.000 0.457 68 D N 0.405 120.768 120.400 -0.062 0.000 2.363 68 D HA 0.085 4.725 4.640 -0.000 0.000 0.214 68 D C -0.212 176.042 176.300 -0.078 0.000 1.093 68 D CA 0.093 54.060 54.000 -0.054 0.000 0.837 68 D CB 0.317 41.076 40.800 -0.068 0.000 0.948 68 D HN 0.213 nan 8.370 nan 0.000 0.507 69 R N 0.407 120.854 120.500 -0.089 0.000 2.312 69 R HA 0.532 4.872 4.340 -0.000 0.000 0.311 69 R C 0.963 177.291 176.300 0.047 0.000 1.004 69 R CA -0.329 55.741 56.100 -0.049 0.000 0.902 69 R CB 1.625 31.891 30.300 -0.058 0.000 1.073 69 R HN -0.119 nan 8.270 nan 0.000 0.457 70 A N 3.282 126.108 122.820 0.010 0.000 1.902 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 70 A C 1.491 179.078 177.584 0.006 0.000 1.181 70 A CA 1.370 53.413 52.037 0.010 0.000 0.623 70 A CB -0.204 18.784 19.000 -0.020 0.000 0.818 70 A HN 0.799 nan 8.150 nan 0.000 0.443 71 E N -1.302 118.878 120.200 -0.032 0.000 2.267 71 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 71 E C 0.749 177.176 176.600 -0.288 0.000 0.998 71 E CA 1.176 57.470 56.400 -0.177 0.000 0.830 71 E CB -0.318 29.224 29.700 -0.263 0.000 0.751 71 E HN 0.902 nan 8.360 nan 0.000 0.491 72 W N -0.375 120.925 121.300 0.000 0.000 2.966 72 W HA 0.541 5.201 4.660 -0.000 0.000 0.406 72 W C 1.624 178.216 176.519 0.123 0.000 1.027 72 W CA -0.106 57.282 57.345 0.073 0.000 1.930 72 W CB 0.160 29.630 29.460 0.016 0.000 1.144 72 W HN 0.055 nan 8.180 nan 0.000 0.626 73 A N 1.019 123.962 122.820 0.206 0.000 1.933 73 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 73 A C 1.947 179.620 177.584 0.148 0.000 1.175 73 A CA 2.141 54.275 52.037 0.163 0.000 0.628 73 A CB -0.600 18.450 19.000 0.084 0.000 0.814 73 A HN 0.385 nan 8.150 nan 0.000 0.444 74 D N -0.641 119.824 120.400 0.109 0.000 2.312 74 D HA -0.055 4.585 4.640 -0.000 0.000 0.211 74 D C 0.549 176.916 176.300 0.111 0.000 0.964 74 D CA 0.377 54.425 54.000 0.079 0.000 0.877 74 D CB -0.238 40.580 40.800 0.030 0.000 0.924 74 D HN 0.270 nan 8.370 nan 0.000 0.515 75 I N 1.924 122.618 120.570 0.206 0.000 2.396 75 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 75 I C 0.079 176.277 176.117 0.136 0.000 0.999 75 I CA -0.540 60.890 61.300 0.216 0.000 1.310 75 I CB 1.321 39.577 38.000 0.427 0.000 1.404 75 I HN -0.190 nan 8.210 nan 0.000 0.496 76 D N 8.336 128.742 120.400 0.009 0.000 2.359 76 D HA 0.262 4.902 4.640 -0.000 0.000 0.230 76 D C -2.027 174.131 176.300 -0.236 0.000 1.118 76 D CA -1.025 52.930 54.000 -0.075 0.000 0.844 76 D CB 1.373 42.147 40.800 -0.044 0.000 1.059 76 D HN 0.261 nan 8.370 nan 0.000 0.493 77 P HA -0.010 nan 4.420 nan 0.000 0.267 77 P C -0.418 176.702 177.300 -0.300 0.000 1.200 77 P CA -0.244 62.463 63.100 -0.655 0.000 0.772 77 P CB 1.040 32.270 31.700 -0.784 0.000 0.855 78 V N 5.039 124.805 119.914 -0.246 0.000 2.384 78 V HA 0.340 4.460 4.120 -0.000 0.000 0.287 78 V C -1.797 174.246 176.094 -0.085 0.000 1.020 78 V CA -1.863 60.356 62.300 -0.134 0.000 0.850 78 V CB 1.491 33.243 31.823 -0.119 0.000 0.987 78 V HN 0.610 nan 8.190 nan 0.000 0.436 79 P HA 0.280 nan 4.420 nan 0.000 0.282 79 P C -1.199 176.105 177.300 0.005 0.000 1.259 79 P CA -0.702 62.392 63.100 -0.010 0.000 0.826 79 P CB 1.424 33.123 31.700 -0.002 0.000 1.064 80 Q N 2.059 121.875 119.800 0.027 0.000 2.267 80 Q HA 0.268 4.608 4.340 -0.000 0.000 0.255 80 Q C -0.899 175.120 176.000 0.031 0.000 0.923 80 Q CA -0.455 55.368 55.803 0.032 0.000 0.925 80 Q CB 0.172 28.939 28.738 0.048 0.000 1.195 80 Q HN 0.397 nan 8.270 nan 0.000 0.417 81 N N 2.292 121.006 118.700 0.023 0.000 2.531 81 N HA 0.195 4.935 4.740 -0.000 0.000 0.268 81 N C -1.186 174.334 175.510 0.018 0.000 1.023 81 N CA -0.671 52.391 53.050 0.019 0.000 0.896 81 N CB 1.520 40.014 38.487 0.012 0.000 1.233 81 N HN 0.441 nan 8.380 nan 0.000 0.512 82 D N 1.714 122.125 120.400 0.018 0.000 2.324 82 D HA 0.148 4.788 4.640 -0.000 0.000 0.235 82 D C 0.910 177.215 176.300 0.009 0.000 1.095 82 D CA 0.702 54.710 54.000 0.014 0.000 0.871 82 D CB -0.142 40.665 40.800 0.012 0.000 0.906 82 D HN 0.858 nan 8.370 nan 0.000 0.522 83 G N 2.347 111.152 108.800 0.008 0.000 2.782 83 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.228 83 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.228 83 G C -1.276 173.626 174.900 0.004 0.000 1.372 83 G CA -0.275 44.828 45.100 0.006 0.000 0.862 83 G HN 0.021 nan 8.290 nan 0.000 0.547 84 P HA -0.004 nan 4.420 nan 0.000 0.214 84 P C 0.821 178.121 177.300 -0.001 0.000 1.163 84 P CA 1.818 64.918 63.100 0.001 0.000 0.889 84 P CB -0.055 31.645 31.700 0.001 0.000 0.790 85 S N 1.763 117.462 115.700 -0.002 0.000 2.516 85 S HA 0.344 4.814 4.470 -0.000 0.000 0.268 85 S C -2.264 172.333 174.600 -0.005 0.000 1.251 85 S CA -0.923 57.274 58.200 -0.004 0.000 1.153 85 S CB 0.913 64.110 63.200 -0.004 0.000 1.009 85 S HN 0.197 nan 8.310 nan 0.000 0.479 86 P HA 0.298 nan 4.420 nan 0.000 0.276 86 P C -0.768 176.523 177.300 -0.014 0.000 1.230 86 P CA -0.318 62.777 63.100 -0.009 0.000 0.776 86 P CB 0.883 32.576 31.700 -0.011 0.000 0.888 87 V N 3.231 123.138 119.914 -0.012 0.000 2.547 87 V HA 0.101 4.221 4.120 -0.000 0.000 0.299 87 V C 0.746 176.827 176.094 -0.022 0.000 1.040 87 V CA -0.815 61.476 62.300 -0.015 0.000 0.913 87 V CB 1.547 33.364 31.823 -0.009 0.000 0.992 87 V HN 0.465 nan 8.190 nan 0.000 0.449 88 V N 2.549 122.446 119.914 -0.029 0.000 5.578 88 V HA -0.233 3.887 4.120 -0.000 0.000 0.275 88 V C 0.542 176.603 176.094 -0.055 0.000 0.642 88 V CA 1.012 63.289 62.300 -0.039 0.000 0.613 88 V CB -1.761 30.046 31.823 -0.027 0.000 0.301 88 V HN 1.059 nan 8.190 nan 0.000 0.782 89 Q N 0.787 120.547 119.800 -0.067 0.000 2.286 89 Q HA 0.599 4.939 4.340 -0.000 0.000 0.257 89 Q C -0.173 175.728 176.000 -0.165 0.000 0.941 89 Q CA -0.478 55.270 55.803 -0.092 0.000 0.912 89 Q CB 1.056 29.752 28.738 -0.071 0.000 1.192 89 Q HN 0.755 nan 8.270 nan 0.000 0.410 90 I N 5.141 125.554 120.570 -0.263 0.000 2.359 90 I HA 0.235 4.405 4.170 -0.000 0.000 0.294 90 I C -0.120 175.587 176.117 -0.683 0.000 0.987 90 I CA -1.119 59.895 61.300 -0.477 0.000 1.225 90 I CB 1.136 38.768 38.000 -0.614 0.000 1.366 90 I HN 0.562 nan 8.210 nan 0.000 0.466 91 I N 4.222 124.466 120.570 -0.544 0.000 2.428 91 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 91 I C -1.042 174.724 176.117 -0.586 0.000 1.019 91 I CA -0.027 61.017 61.300 -0.426 0.000 1.351 91 I CB 0.049 37.919 38.000 -0.215 0.000 1.412 91 I HN 0.285 nan 8.210 nan 0.000 0.513 92 Y N 3.232 123.437 120.300 -0.158 0.000 2.446 92 Y HA 0.583 5.133 4.550 -0.000 0.000 0.338 92 Y C 0.893 176.766 175.900 -0.045 0.000 1.055 92 Y CA -0.848 57.134 58.100 -0.196 0.000 1.101 92 Y CB 1.980 40.316 38.460 -0.206 0.000 1.221 92 Y HN 0.826 nan 8.280 nan 0.000 0.460 93 S N 0.757 116.571 115.700 0.191 0.000 2.600 93 S HA 0.075 4.545 4.470 -0.000 0.000 0.265 93 S C 0.909 175.632 174.600 0.205 0.000 1.325 93 S CA -0.687 57.611 58.200 0.164 0.000 1.002 93 S CB 1.016 64.311 63.200 0.159 0.000 0.921 93 S HN 0.741 nan 8.310 nan 0.000 0.554 94 E N 1.167 121.458 120.200 0.151 0.000 2.070 94 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 94 E C 1.868 178.574 176.600 0.176 0.000 1.004 94 E CA 1.432 57.920 56.400 0.148 0.000 0.805 94 E CB -0.386 29.383 29.700 0.115 0.000 0.744 94 E HN 0.792 nan 8.360 nan 0.000 0.451 95 K N -0.256 120.247 120.400 0.172 0.000 2.032 95 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 95 K C 2.223 178.924 176.600 0.169 0.000 1.048 95 K CA 1.199 57.585 56.287 0.165 0.000 0.927 95 K CB -0.292 32.256 32.500 0.080 0.000 0.712 95 K HN 0.033 nan 8.250 nan 0.000 0.441 96 F N 1.389 121.380 119.950 0.068 0.000 2.075 96 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 96 F C 2.687 178.508 175.800 0.034 0.000 1.113 96 F CA 1.589 59.622 58.000 0.056 0.000 1.218 96 F CB -0.117 38.935 39.000 0.085 0.000 0.984 96 F HN -0.025 nan 8.300 nan 0.000 0.472 97 R N 0.313 121.035 120.500 0.370 0.000 2.127 97 R HA -0.229 4.111 4.340 -0.000 0.000 0.238 97 R C 1.872 178.275 176.300 0.172 0.000 1.134 97 R CA 2.114 58.352 56.100 0.229 0.000 0.975 97 R CB -0.690 29.729 30.300 0.199 0.000 0.865 97 R HN 0.423 nan 8.270 nan 0.000 0.447 98 D N -0.542 119.956 120.400 0.164 0.000 2.084 98 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 98 D C 1.877 178.214 176.300 0.061 0.000 0.985 98 D CA 1.482 55.577 54.000 0.159 0.000 0.826 98 D CB 0.098 40.999 40.800 0.169 0.000 0.978 98 D HN 0.056 nan 8.370 nan 0.000 0.456 99 V N -0.199 119.669 119.914 -0.078 0.000 2.287 99 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 99 V C 2.031 177.872 176.094 -0.421 0.000 1.053 99 V CA 1.747 63.804 62.300 -0.404 0.000 1.027 99 V CB -0.787 30.757 31.823 -0.465 0.000 0.646 99 V HN 0.334 nan 8.190 nan 0.000 0.447 100 Y N 0.016 120.201 120.300 -0.191 0.000 2.439 100 Y HA -0.118 4.432 4.550 -0.000 0.000 0.292 100 Y C 2.442 178.329 175.900 -0.022 0.000 1.130 100 Y CA 1.249 59.293 58.100 -0.094 0.000 1.254 100 Y CB -0.213 38.171 38.460 -0.128 0.000 1.000 100 Y HN 0.313 nan 8.280 nan 0.000 0.554 101 D N -1.211 119.233 120.400 0.073 0.000 2.178 101 D HA -0.180 4.460 4.640 -0.000 0.000 0.202 101 D C 1.456 177.653 176.300 -0.171 0.000 0.974 101 D CA 1.402 55.390 54.000 -0.021 0.000 0.841 101 D CB -0.163 40.627 40.800 -0.017 0.000 0.953 101 D HN 0.378 nan 8.370 nan 0.000 0.478 102 Y N -0.604 119.572 120.300 -0.206 0.000 2.420 102 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 102 Y C 1.964 177.702 175.900 -0.271 0.000 1.119 102 Y CA 0.104 58.035 58.100 -0.282 0.000 1.229 102 Y CB -0.289 37.829 38.460 -0.570 0.000 1.026 102 Y HN -0.103 nan 8.280 nan 0.000 0.554 103 F N 1.203 120.974 119.950 -0.299 0.000 2.134 103 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 103 F C 2.155 177.819 175.800 -0.227 0.000 1.097 103 F CA 1.542 59.348 58.000 -0.323 0.000 1.264 103 F CB -0.282 38.419 39.000 -0.499 0.000 1.001 103 F HN -0.158 nan 8.300 nan 0.000 0.479 104 R N 0.293 120.657 120.500 -0.227 0.000 2.096 104 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 104 R C 2.460 178.578 176.300 -0.303 0.000 1.127 104 R CA 1.229 57.169 56.100 -0.268 0.000 0.968 104 R CB -1.014 29.233 30.300 -0.088 0.000 0.861 104 R HN 0.402 nan 8.270 nan 0.000 0.440 105 A N 0.954 123.628 122.820 -0.243 0.000 1.858 105 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 105 A C 2.419 179.903 177.584 -0.168 0.000 1.190 105 A CA 1.522 53.449 52.037 -0.183 0.000 0.617 105 A CB -0.689 18.206 19.000 -0.175 0.000 0.827 105 A HN 0.115 nan 8.150 nan 0.000 0.443 106 V N 0.045 119.854 119.914 -0.175 0.000 2.343 106 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 106 V C 2.559 178.422 176.094 -0.385 0.000 1.051 106 V CA 1.883 64.100 62.300 -0.138 0.000 1.036 106 V CB -0.674 31.146 31.823 -0.005 0.000 0.654 106 V HN 0.555 nan 8.190 nan 0.000 0.451 107 L N -0.455 120.317 121.223 -0.752 0.000 1.994 107 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 107 L C 2.706 179.331 176.870 -0.408 0.000 1.071 107 L CA 2.269 56.586 54.840 -0.872 0.000 0.745 107 L CB -0.575 40.899 42.059 -0.974 0.000 0.892 107 L HN 0.427 nan 8.230 nan 0.000 0.431 108 Q N 0.199 119.821 119.800 -0.296 0.000 2.197 108 Q HA -0.231 4.108 4.340 -0.000 0.000 0.207 108 Q C 1.825 177.765 176.000 -0.100 0.000 0.984 108 Q CA 1.669 57.376 55.803 -0.159 0.000 0.869 108 Q CB 0.100 28.761 28.738 -0.129 0.000 0.906 108 Q HN 0.426 nan 8.270 nan 0.000 0.426 109 R N -0.013 120.430 120.500 -0.096 0.000 2.334 109 R HA 0.038 4.378 4.340 -0.000 0.000 0.216 109 R C -0.100 176.202 176.300 0.003 0.000 0.905 109 R CA 0.489 56.569 56.100 -0.033 0.000 1.064 109 R CB 0.260 30.551 30.300 -0.015 0.000 1.046 109 R HN 0.199 nan 8.270 nan 0.000 0.508 110 D N 2.917 123.311 120.400 -0.010 0.000 2.686 110 D HA -0.203 4.437 4.640 -0.000 0.000 0.235 110 D C -0.465 175.943 176.300 0.180 0.000 1.160 110 D CA 0.792 54.860 54.000 0.114 0.000 0.645 110 D CB -0.836 40.027 40.800 0.106 0.000 1.039 110 D HN 0.451 nan 8.370 nan 0.000 0.423 111 E N 0.782 121.095 120.200 0.188 0.000 2.104 111 E HA 0.021 4.371 4.350 -0.000 0.000 0.278 111 E C 0.110 176.843 176.600 0.222 0.000 1.127 111 E CA -0.434 56.069 56.400 0.172 0.000 0.897 111 E CB 0.411 30.195 29.700 0.140 0.000 1.043 111 E HN 0.065 nan 8.360 nan 0.000 0.410 112 R N 3.386 123.948 120.500 0.104 0.000 4.496 112 R HA 0.113 4.453 4.340 -0.000 0.000 0.211 112 R C -0.224 176.077 176.300 0.002 0.000 1.738 112 R CA -0.116 55.994 56.100 0.016 0.000 1.528 112 R CB -0.560 29.725 30.300 -0.025 0.000 1.414 112 R HN 0.444 nan 8.270 nan 0.000 0.812 113 S N -1.334 114.394 115.700 0.046 0.000 2.718 113 S HA 0.341 4.811 4.470 -0.000 0.000 0.300 113 S C 0.881 175.513 174.600 0.054 0.000 1.117 113 S CA -0.859 57.356 58.200 0.024 0.000 1.002 113 S CB 2.338 65.541 63.200 0.006 0.000 1.092 113 S HN 0.152 nan 8.310 nan 0.000 0.542 114 E N 0.912 121.130 120.200 0.031 0.000 2.152 114 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 114 E C 2.227 178.931 176.600 0.172 0.000 0.983 114 E CA 0.861 57.310 56.400 0.082 0.000 0.818 114 E CB -0.179 29.540 29.700 0.033 0.000 0.758 114 E HN 0.807 nan 8.360 nan 0.000 0.467 115 R N 0.232 120.790 120.500 0.096 0.000 2.115 115 R HA 0.066 4.405 4.340 -0.000 0.000 0.230 115 R C 2.214 178.791 176.300 0.462 0.000 1.111 115 R CA 1.298 57.501 56.100 0.172 0.000 0.976 115 R CB -0.472 29.643 30.300 -0.308 0.000 0.870 115 R HN -0.004 nan 8.270 nan 0.000 0.445 116 A N 1.251 124.303 122.820 0.387 0.000 1.898 116 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 116 A C 2.001 179.807 177.584 0.370 0.000 1.181 116 A CA 1.055 53.383 52.037 0.485 0.000 0.620 116 A CB -0.701 18.565 19.000 0.444 0.000 0.819 116 A HN 0.453 nan 8.150 nan 0.000 0.442 117 F N 1.549 121.569 119.950 0.116 0.000 2.126 117 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 117 F C 2.419 178.232 175.800 0.021 0.000 1.096 117 F CA 2.228 60.237 58.000 0.015 0.000 1.255 117 F CB -0.332 38.641 39.000 -0.045 0.000 0.997 117 F HN 0.100 nan 8.300 nan 0.000 0.479 118 K N 0.187 120.628 120.400 0.068 0.000 2.148 118 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 118 K C 1.903 178.497 176.600 -0.010 0.000 1.050 118 K CA 1.037 57.303 56.287 -0.036 0.000 0.942 118 K CB -1.160 31.441 32.500 0.168 0.000 0.724 118 K HN 0.431 nan 8.250 nan 0.000 0.446 119 L N 1.766 123.062 121.223 0.122 0.000 2.093 119 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 119 L C 2.424 179.188 176.870 -0.176 0.000 1.085 119 L CA 2.569 57.401 54.840 -0.013 0.000 0.755 119 L CB -1.208 40.839 42.059 -0.019 0.000 0.904 119 L HN 0.520 nan 8.230 nan 0.000 0.435 120 T N -3.130 111.336 114.554 -0.147 0.000 2.881 120 T HA -0.242 4.108 4.350 -0.000 0.000 0.270 120 T C 2.101 176.543 174.700 -0.431 0.000 1.068 120 T CA 1.256 63.187 62.100 -0.282 0.000 1.131 120 T CB -0.569 68.179 68.868 -0.201 0.000 0.871 120 T HN 0.422 nan 8.240 nan 0.000 0.479 121 R N 1.006 121.252 120.500 -0.423 0.000 2.096 121 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 121 R C 1.724 177.870 176.300 -0.256 0.000 1.127 121 R CA 1.833 57.711 56.100 -0.371 0.000 0.968 121 R CB -0.315 29.757 30.300 -0.380 0.000 0.861 121 R HN 0.393 nan 8.270 nan 0.000 0.440 122 D N 0.004 120.260 120.400 -0.240 0.000 2.123 122 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 122 D C 1.698 177.774 176.300 -0.374 0.000 0.976 122 D CA 1.308 55.176 54.000 -0.220 0.000 0.831 122 D CB -0.195 40.539 40.800 -0.110 0.000 0.974 122 D HN 0.311 nan 8.370 nan 0.000 0.469 123 A N 0.769 123.260 122.820 -0.549 0.000 1.933 123 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 123 A C 2.334 179.643 177.584 -0.459 0.000 1.175 123 A CA 0.877 52.449 52.037 -0.775 0.000 0.628 123 A CB -0.677 17.607 19.000 -1.194 0.000 0.814 123 A HN 0.196 nan 8.150 nan 0.000 0.444 124 I N -0.932 119.368 120.570 -0.451 0.000 2.315 124 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 124 I C 2.528 178.536 176.117 -0.182 0.000 1.117 124 I CA 1.554 62.628 61.300 -0.377 0.000 1.404 124 I CB -0.254 37.416 38.000 -0.550 0.000 1.071 124 I HN 0.500 nan 8.210 nan 0.000 0.419 125 E N 1.152 121.251 120.200 -0.170 0.000 2.150 125 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 125 E C 2.329 178.875 176.600 -0.090 0.000 0.985 125 E CA 0.913 57.253 56.400 -0.099 0.000 0.814 125 E CB 0.112 29.756 29.700 -0.095 0.000 0.752 125 E HN 0.471 nan 8.360 nan 0.000 0.466 126 L N -0.006 121.114 121.223 -0.171 0.000 2.109 126 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 126 L C 0.817 177.717 176.870 0.049 0.000 1.086 126 L CA 0.555 55.283 54.840 -0.186 0.000 0.760 126 L CB 0.045 41.674 42.059 -0.715 0.000 0.910 126 L HN 0.092 nan 8.230 nan 0.000 0.437 127 N N -0.802 117.917 118.700 0.030 0.000 2.793 127 N HA 0.208 4.948 4.740 -0.000 0.000 0.251 127 N C -0.009 175.550 175.510 0.082 0.000 1.308 127 N CA 0.147 53.264 53.050 0.111 0.000 0.781 127 N CB 1.175 39.751 38.487 0.149 0.000 1.439 127 N HN 0.016 nan 8.380 nan 0.000 0.562 128 A N 1.961 124.859 122.820 0.129 0.000 2.239 128 A HA 0.304 4.624 4.320 -0.000 0.000 0.209 128 A C 1.592 179.423 177.584 0.412 0.000 1.171 128 A CA 1.126 53.328 52.037 0.276 0.000 0.768 128 A CB -0.211 18.946 19.000 0.263 0.000 0.790 128 A HN 0.668 nan 8.150 nan 0.000 0.478 129 A N -0.371 122.607 122.820 0.262 0.000 2.308 129 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 129 A C 0.891 178.643 177.584 0.279 0.000 1.216 129 A CA -0.197 52.001 52.037 0.268 0.000 0.864 129 A CB -0.282 18.836 19.000 0.196 0.000 0.902 129 A HN 0.376 nan 8.150 nan 0.000 0.499 130 N N 1.010 119.836 118.700 0.211 0.000 2.448 130 N HA 0.084 4.824 4.740 -0.000 0.000 0.250 130 N C 0.768 176.390 175.510 0.186 0.000 1.136 130 N CA -0.266 52.822 53.050 0.063 0.000 0.953 130 N CB 0.170 38.625 38.487 -0.053 0.000 1.251 130 N HN 0.514 nan 8.380 nan 0.000 0.502 131 Y N 1.978 122.463 120.300 0.309 0.000 2.256 131 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 131 Y C 1.825 177.957 175.900 0.387 0.000 1.155 131 Y CA 0.968 59.289 58.100 0.369 0.000 1.203 131 Y CB -0.926 37.671 38.460 0.228 0.000 0.980 131 Y HN 0.226 nan 8.280 nan 0.000 0.530 132 T N 0.595 115.099 114.554 -0.084 0.000 2.746 132 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 132 T C 2.055 176.970 174.700 0.357 0.000 1.039 132 T CA 1.685 63.902 62.100 0.195 0.000 1.142 132 T CB -0.649 68.248 68.868 0.049 0.000 0.866 132 T HN 0.292 nan 8.240 nan 0.000 0.444 133 V N -0.128 119.884 119.914 0.162 0.000 2.295 133 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 133 V C 2.082 178.233 176.094 0.095 0.000 1.049 133 V CA 1.511 63.820 62.300 0.016 0.000 1.024 133 V CB -0.736 30.793 31.823 -0.489 0.000 0.648 133 V HN 0.610 nan 8.190 nan 0.000 0.447 134 W N -0.573 120.835 121.300 0.179 0.000 2.363 134 W HA -0.173 4.487 4.660 -0.000 0.000 0.296 134 W C 2.651 179.368 176.519 0.330 0.000 1.212 134 W CA 1.644 59.096 57.345 0.178 0.000 1.260 134 W CB -0.515 29.043 29.460 0.164 0.000 1.131 134 W HN 0.387 nan 8.180 nan 0.000 0.530 135 H N -0.987 118.404 119.070 0.534 0.000 2.293 135 H HA -0.242 4.314 4.556 -0.000 0.000 0.300 135 H C 1.958 177.555 175.328 0.449 0.000 1.082 135 H CA 2.053 58.383 56.048 0.470 0.000 1.308 135 H CB -0.981 29.040 29.762 0.431 0.000 1.375 135 H HN 0.085 nan 8.280 nan 0.000 0.495 136 F N 1.463 121.486 119.950 0.120 0.000 2.126 136 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 136 F C 2.815 178.686 175.800 0.118 0.000 1.096 136 F CA 1.881 59.906 58.000 0.040 0.000 1.255 136 F CB -0.463 38.645 39.000 0.179 0.000 0.997 136 F HN 0.131 nan 8.300 nan 0.000 0.479 137 R N 0.175 120.788 120.500 0.187 0.000 2.096 137 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 137 R C 2.442 178.888 176.300 0.244 0.000 1.127 137 R CA 1.514 57.701 56.100 0.146 0.000 0.968 137 R CB -0.219 30.141 30.300 0.100 0.000 0.861 137 R HN 0.255 nan 8.270 nan 0.000 0.440 138 R N -0.318 120.378 120.500 0.327 0.000 2.092 138 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 138 R C 2.271 178.733 176.300 0.270 0.000 1.119 138 R CA 1.335 57.689 56.100 0.424 0.000 0.970 138 R CB -0.178 30.396 30.300 0.456 0.000 0.864 138 R HN 0.105 nan 8.270 nan 0.000 0.440 139 V N 1.621 121.548 119.914 0.021 0.000 2.295 139 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 139 V C 2.295 178.304 176.094 -0.141 0.000 1.049 139 V CA 1.700 63.947 62.300 -0.088 0.000 1.024 139 V CB -0.388 31.309 31.823 -0.210 0.000 0.648 139 V HN 0.296 nan 8.190 nan 0.000 0.447 140 L N -0.907 120.173 121.223 -0.237 0.000 2.056 140 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 140 L C 2.419 179.189 176.870 -0.168 0.000 1.078 140 L CA 1.347 56.054 54.840 -0.222 0.000 0.749 140 L CB -0.581 41.374 42.059 -0.174 0.000 0.901 140 L HN 0.295 nan 8.230 nan 0.000 0.433 141 L N -0.039 121.166 121.223 -0.029 0.000 2.079 141 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 141 L C 3.353 180.147 176.870 -0.126 0.000 1.081 141 L CA 1.775 56.590 54.840 -0.042 0.000 0.752 141 L CB -0.818 41.402 42.059 0.267 0.000 0.896 141 L HN 0.317 nan 8.230 nan 0.000 0.433 142 R N -0.438 119.980 120.500 -0.137 0.000 2.052 142 R HA -0.067 4.273 4.340 -0.000 0.000 0.226 142 R C 2.268 178.455 176.300 -0.189 0.000 1.145 142 R CA 1.493 57.446 56.100 -0.245 0.000 0.952 142 R CB -1.547 28.591 30.300 -0.269 0.000 0.847 142 R HN 0.272 nan 8.270 nan 0.000 0.431 143 S N 1.275 116.883 115.700 -0.153 0.000 2.372 143 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 143 S C 1.921 176.434 174.600 -0.145 0.000 1.044 143 S CA 1.760 59.881 58.200 -0.132 0.000 1.050 143 S CB -0.302 62.827 63.200 -0.119 0.000 0.901 143 S HN 0.466 nan 8.310 nan 0.000 0.447 144 L N 0.835 121.945 121.223 -0.187 0.000 2.591 144 L HA 0.163 4.502 4.340 -0.000 0.000 0.228 144 L C 0.300 177.049 176.870 -0.202 0.000 1.133 144 L CA 0.087 54.805 54.840 -0.204 0.000 0.880 144 L CB -0.614 41.272 42.059 -0.288 0.000 1.033 144 L HN 0.290 nan 8.230 nan 0.000 0.450 145 Q N 1.047 120.733 119.800 -0.190 0.000 2.439 145 Q HA -0.172 4.168 4.340 -0.000 0.000 0.325 145 Q C -0.308 175.591 176.000 -0.168 0.000 1.372 145 Q CA 0.557 56.260 55.803 -0.168 0.000 0.909 145 Q CB -0.810 27.848 28.738 -0.133 0.000 1.167 145 Q HN 0.341 nan 8.270 nan 0.000 0.418 146 K N 0.950 121.223 120.400 -0.212 0.000 2.219 146 K HA 0.086 4.406 4.320 -0.000 0.000 0.258 146 K C 0.119 176.656 176.600 -0.104 0.000 1.008 146 K CA -0.450 55.707 56.287 -0.218 0.000 0.928 146 K CB 0.432 32.703 32.500 -0.381 0.000 0.983 146 K HN 0.144 nan 8.250 nan 0.000 0.484 147 D N 2.219 122.575 120.400 -0.074 0.000 2.363 147 D HA -0.026 4.614 4.640 -0.000 0.000 0.263 147 D C 0.956 177.269 176.300 0.022 0.000 1.258 147 D CA 0.192 54.178 54.000 -0.024 0.000 0.907 147 D CB 0.321 41.109 40.800 -0.019 0.000 1.107 147 D HN 0.346 nan 8.370 nan 0.000 0.495 148 L N 2.895 124.146 121.223 0.047 0.000 2.291 148 L HA -0.128 4.212 4.340 -0.000 0.000 0.214 148 L C 2.049 178.963 176.870 0.074 0.000 1.120 148 L CA 0.532 55.432 54.840 0.100 0.000 0.799 148 L CB -0.184 41.964 42.059 0.147 0.000 0.925 148 L HN 0.423 nan 8.230 nan 0.000 0.446 149 Q N 0.269 120.095 119.800 0.044 0.000 2.224 149 Q HA -0.207 4.133 4.340 -0.000 0.000 0.203 149 Q C 1.976 177.995 176.000 0.031 0.000 0.970 149 Q CA 1.252 57.071 55.803 0.026 0.000 0.865 149 Q CB 0.089 28.835 28.738 0.013 0.000 0.922 149 Q HN 0.260 nan 8.270 nan 0.000 0.445 150 E N -0.063 120.162 120.200 0.042 0.000 2.107 150 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 150 E C 1.545 178.205 176.600 0.100 0.000 0.982 150 E CA 1.100 57.532 56.400 0.052 0.000 0.809 150 E CB -0.070 29.652 29.700 0.037 0.000 0.756 150 E HN 0.302 nan 8.360 nan 0.000 0.459 151 E N -0.633 119.646 120.200 0.132 0.000 2.204 151 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 151 E C 1.726 178.440 176.600 0.191 0.000 0.989 151 E CA 1.020 57.556 56.400 0.226 0.000 0.824 151 E CB -0.103 29.754 29.700 0.262 0.000 0.756 151 E HN 0.211 nan 8.360 nan 0.000 0.477 152 M N 0.586 120.231 119.600 0.075 0.000 2.175 152 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 152 M C 1.541 177.806 176.300 -0.058 0.000 1.063 152 M CA 1.150 56.433 55.300 -0.028 0.000 1.119 152 M CB -0.935 31.630 32.600 -0.059 0.000 1.377 152 M HN 0.178 nan 8.290 nan 0.000 0.415 153 N N -0.391 118.311 118.700 0.005 0.000 2.188 153 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 153 N C 1.715 177.248 175.510 0.039 0.000 1.018 153 N CA 1.128 54.177 53.050 -0.001 0.000 0.858 153 N CB -0.668 37.836 38.487 0.028 0.000 0.989 153 N HN 0.375 nan 8.380 nan 0.000 0.426 154 Y N 1.694 121.980 120.300 -0.024 0.000 2.089 154 Y HA -0.147 4.403 4.550 -0.000 0.000 0.282 154 Y C 2.329 178.219 175.900 -0.017 0.000 1.139 154 Y CA 1.154 59.252 58.100 -0.005 0.000 1.123 154 Y CB -0.707 37.777 38.460 0.039 0.000 0.980 154 Y HN -0.097 nan 8.280 nan 0.000 0.493 155 I N 0.460 120.975 120.570 -0.092 0.000 2.454 155 I HA -0.274 3.896 4.170 -0.000 0.000 0.254 155 I C 2.205 178.104 176.117 -0.363 0.000 1.156 155 I CA 1.191 62.338 61.300 -0.255 0.000 1.433 155 I CB -0.629 37.325 38.000 -0.078 0.000 1.082 155 I HN 0.393 nan 8.210 nan 0.000 0.432 156 I N -0.006 120.356 120.570 -0.347 0.000 2.286 156 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 156 I C 2.481 178.495 176.117 -0.171 0.000 1.115 156 I CA 1.291 62.341 61.300 -0.416 0.000 1.392 156 I CB -0.640 37.133 38.000 -0.378 0.000 1.065 156 I HN 0.268 nan 8.210 nan 0.000 0.418 157 A N 1.108 123.832 122.820 -0.160 0.000 1.897 157 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 157 A C 2.214 179.703 177.584 -0.159 0.000 1.181 157 A CA 0.917 52.887 52.037 -0.112 0.000 0.620 157 A CB -0.434 18.515 19.000 -0.085 0.000 0.821 157 A HN 0.240 nan 8.150 nan 0.000 0.443 158 I N 0.298 120.704 120.570 -0.273 0.000 2.163 158 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 158 I C 2.425 178.407 176.117 -0.225 0.000 1.085 158 I CA 1.520 62.661 61.300 -0.265 0.000 1.347 158 I CB -1.165 36.625 38.000 -0.349 0.000 1.044 158 I HN 0.311 nan 8.210 nan 0.000 0.408 159 I N 0.622 121.019 120.570 -0.288 0.000 2.226 159 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 159 I C 2.408 178.415 176.117 -0.184 0.000 1.100 159 I CA 1.274 62.368 61.300 -0.344 0.000 1.374 159 I CB -0.368 37.325 38.000 -0.513 0.000 1.057 159 I HN 0.241 nan 8.210 nan 0.000 0.413 160 E N 0.692 120.840 120.200 -0.087 0.000 2.160 160 E HA -0.246 4.103 4.350 -0.000 0.000 0.195 160 E C 2.332 178.899 176.600 -0.055 0.000 0.991 160 E CA 1.635 58.004 56.400 -0.052 0.000 0.810 160 E CB -0.084 29.609 29.700 -0.012 0.000 0.742 160 E HN 0.629 nan 8.360 nan 0.000 0.466 161 E N 0.692 120.852 120.200 -0.067 0.000 2.230 161 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 161 E C 0.894 177.467 176.600 -0.045 0.000 0.987 161 E CA 0.664 57.035 56.400 -0.048 0.000 0.841 161 E CB -0.079 29.592 29.700 -0.048 0.000 0.783 161 E HN 0.241 nan 8.360 nan 0.000 0.481 162 Q N -0.317 119.439 119.800 -0.073 0.000 3.048 162 Q HA 0.155 4.494 4.340 -0.000 0.000 0.337 162 Q C -2.141 173.807 176.000 -0.086 0.000 0.845 162 Q CA -1.364 54.402 55.803 -0.062 0.000 0.942 162 Q CB 1.916 30.621 28.738 -0.054 0.000 1.454 162 Q HN 0.306 nan 8.270 nan 0.000 0.392 163 P HA -0.153 nan 4.420 nan 0.000 0.226 163 P C 0.398 177.774 177.300 0.128 0.000 1.146 163 P CA 0.977 64.127 63.100 0.083 0.000 0.773 163 P CB 0.395 32.150 31.700 0.092 0.000 0.772 164 K N -0.657 119.704 120.400 -0.065 0.000 2.399 164 K HA 0.121 4.441 4.320 -0.000 0.000 0.204 164 K C 0.580 176.913 176.600 -0.445 0.000 1.023 164 K CA -0.283 55.833 56.287 -0.285 0.000 1.127 164 K CB 0.030 32.504 32.500 -0.043 0.000 0.856 164 K HN 0.092 nan 8.250 nan 0.000 0.514 165 N N 0.756 119.303 118.700 -0.255 0.000 2.422 165 N HA 0.023 4.763 4.740 -0.000 0.000 0.264 165 N C 0.591 176.040 175.510 -0.102 0.000 1.063 165 N CA 0.092 53.068 53.050 -0.123 0.000 0.959 165 N CB 0.512 38.966 38.487 -0.056 0.000 1.087 165 N HN -0.043 nan 8.380 nan 0.000 0.483 166 Y N 2.576 122.900 120.300 0.040 0.000 2.181 166 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 166 Y C 2.135 178.082 175.900 0.079 0.000 1.146 166 Y CA 1.335 59.518 58.100 0.139 0.000 1.164 166 Y CB 0.087 38.630 38.460 0.140 0.000 0.982 166 Y HN 0.566 nan 8.280 nan 0.000 0.515 167 Q N -0.254 119.625 119.800 0.132 0.000 2.096 167 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 167 Q C 2.555 178.277 176.000 -0.463 0.000 0.982 167 Q CA 2.028 57.766 55.803 -0.108 0.000 0.850 167 Q CB -0.773 27.871 28.738 -0.156 0.000 0.901 167 Q HN 0.553 nan 8.270 nan 0.000 0.422 168 V N -3.398 116.206 119.914 -0.517 0.000 2.515 168 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 168 V C 1.580 177.384 176.094 -0.483 0.000 1.058 168 V CA 1.352 63.222 62.300 -0.716 0.000 1.064 168 V CB -0.971 30.485 31.823 -0.612 0.000 0.675 168 V HN 0.358 nan 8.190 nan 0.000 0.461 169 W N 0.246 121.400 121.300 -0.244 0.000 2.418 169 W HA 0.029 4.689 4.660 -0.000 0.000 0.292 169 W C 2.669 179.107 176.519 -0.134 0.000 1.213 169 W CA 1.431 58.664 57.345 -0.187 0.000 1.283 169 W CB -0.464 28.942 29.460 -0.091 0.000 1.119 169 W HN 0.443 nan 8.180 nan 0.000 0.542 170 H N -1.512 117.587 119.070 0.048 0.000 2.357 170 H HA -0.206 4.350 4.556 -0.000 0.000 0.301 170 H C 2.077 177.333 175.328 -0.120 0.000 1.082 170 H CA 2.446 58.479 56.048 -0.024 0.000 1.342 170 H CB -0.534 29.231 29.762 0.005 0.000 1.389 170 H HN 0.155 nan 8.280 nan 0.000 0.511 171 H N 0.322 119.166 119.070 -0.377 0.000 2.319 171 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 171 H C 2.613 177.700 175.328 -0.402 0.000 1.092 171 H CA 2.075 57.860 56.048 -0.438 0.000 1.302 171 H CB -0.095 29.347 29.762 -0.534 0.000 1.373 171 H HN 0.233 nan 8.280 nan 0.000 0.497 172 R N 0.307 120.610 120.500 -0.327 0.000 2.096 172 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 172 R C 2.538 178.694 176.300 -0.239 0.000 1.127 172 R CA 1.618 57.525 56.100 -0.321 0.000 0.968 172 R CB -0.174 29.898 30.300 -0.379 0.000 0.861 172 R HN 0.338 nan 8.270 nan 0.000 0.440 173 R N 0.067 120.433 120.500 -0.224 0.000 2.081 173 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 173 R C 2.047 178.085 176.300 -0.438 0.000 1.131 173 R CA 1.513 57.418 56.100 -0.325 0.000 0.960 173 R CB -0.174 29.820 30.300 -0.510 0.000 0.856 173 R HN 0.102 nan 8.270 nan 0.000 0.436 174 V N 1.514 121.066 119.914 -0.603 0.000 2.343 174 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 174 V C 2.397 177.975 176.094 -0.860 0.000 1.051 174 V CA 1.718 63.561 62.300 -0.762 0.000 1.036 174 V CB -0.397 30.843 31.823 -0.970 0.000 0.654 174 V HN 0.350 nan 8.190 nan 0.000 0.451 175 L N -0.502 120.295 121.223 -0.711 0.000 2.017 175 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 175 L C 2.482 179.301 176.870 -0.086 0.000 1.073 175 L CA 1.274 55.864 54.840 -0.417 0.000 0.745 175 L CB -0.694 41.180 42.059 -0.308 0.000 0.894 175 L HN 0.204 nan 8.230 nan 0.000 0.432 176 V N -0.174 119.733 119.914 -0.012 0.000 2.490 176 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 176 V C 2.341 178.641 176.094 0.343 0.000 1.061 176 V CA 1.680 64.088 62.300 0.181 0.000 1.064 176 V CB -0.488 31.535 31.823 0.333 0.000 0.670 176 V HN 0.460 nan 8.190 nan 0.000 0.461 177 E N -1.020 119.370 120.200 0.317 0.000 2.047 177 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 177 E C 2.133 178.967 176.600 0.389 0.000 0.987 177 E CA 1.546 58.178 56.400 0.387 0.000 0.799 177 E CB -0.179 29.670 29.700 0.248 0.000 0.752 177 E HN 0.640 nan 8.360 nan 0.000 0.449 178 W N 0.859 122.232 121.300 0.122 0.000 2.355 178 W HA -0.099 4.561 4.660 -0.000 0.000 0.309 178 W C 2.021 178.587 176.519 0.078 0.000 1.206 178 W CA 0.746 58.137 57.345 0.076 0.000 1.284 178 W CB -0.927 28.552 29.460 0.031 0.000 1.145 178 W HN 0.098 nan 8.180 nan 0.000 0.502 179 L N 0.384 121.801 121.223 0.324 0.000 2.395 179 L HA -0.060 4.280 4.340 -0.000 0.000 0.218 179 L C 1.254 178.230 176.870 0.178 0.000 1.130 179 L CA 0.694 55.651 54.840 0.195 0.000 0.826 179 L CB -0.639 41.497 42.059 0.128 0.000 0.941 179 L HN -0.139 nan 8.230 nan 0.000 0.451 180 K N 0.716 121.274 120.400 0.263 0.000 3.016 180 K HA -0.232 4.088 4.320 -0.000 0.000 0.262 180 K C -0.219 176.497 176.600 0.194 0.000 1.043 180 K CA 0.859 57.357 56.287 0.351 0.000 0.761 180 K CB -1.653 31.005 32.500 0.262 0.000 1.230 180 K HN 0.366 nan 8.250 nan 0.000 0.485 181 D N 0.223 120.629 120.400 0.010 0.000 2.462 181 D HA 0.248 4.888 4.640 -0.000 0.000 0.245 181 D C -1.735 174.360 176.300 -0.342 0.000 1.122 181 D CA -1.962 51.953 54.000 -0.140 0.000 0.864 181 D CB 1.268 42.038 40.800 -0.050 0.000 1.098 181 D HN -0.068 nan 8.370 nan 0.000 0.541 182 P HA 0.057 nan 4.420 nan 0.000 0.274 182 P C 0.901 178.018 177.300 -0.306 0.000 1.352 182 P CA -0.014 62.708 63.100 -0.629 0.000 0.947 182 P CB 0.325 31.289 31.700 -1.226 0.000 1.437 183 S N 0.462 116.034 115.700 -0.213 0.000 2.420 183 S HA -0.236 4.234 4.470 -0.000 0.000 0.237 183 S C 1.862 176.412 174.600 -0.084 0.000 1.023 183 S CA 1.208 59.333 58.200 -0.125 0.000 0.991 183 S CB -0.981 62.167 63.200 -0.087 0.000 0.792 183 S HN 0.282 nan 8.310 nan 0.000 0.488 184 Q N -0.025 119.730 119.800 -0.074 0.000 2.339 184 Q HA 0.091 4.431 4.340 -0.000 0.000 0.205 184 Q C 1.905 177.922 176.000 0.028 0.000 0.925 184 Q CA 0.397 56.182 55.803 -0.029 0.000 0.898 184 Q CB -0.022 28.687 28.738 -0.049 0.000 1.013 184 Q HN 0.461 nan 8.270 nan 0.000 0.504 185 E N 1.648 121.862 120.200 0.024 0.000 2.035 185 E HA -0.214 4.136 4.350 -0.000 0.000 0.204 185 E C 2.074 178.745 176.600 0.119 0.000 1.025 185 E CA 1.191 57.673 56.400 0.137 0.000 0.835 185 E CB -0.533 29.224 29.700 0.095 0.000 0.764 185 E HN 0.347 nan 8.360 nan 0.000 0.457 186 L N 0.539 121.754 121.223 -0.013 0.000 2.081 186 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 186 L C 2.650 179.449 176.870 -0.118 0.000 1.080 186 L CA 1.604 56.383 54.840 -0.103 0.000 0.754 186 L CB -0.438 41.525 42.059 -0.160 0.000 0.893 186 L HN 0.234 nan 8.230 nan 0.000 0.433 187 E N 0.016 120.190 120.200 -0.043 0.000 2.112 187 E HA -0.232 4.118 4.350 -0.000 0.000 0.190 187 E C 2.154 178.764 176.600 0.017 0.000 0.979 187 E CA 0.778 57.160 56.400 -0.030 0.000 0.814 187 E CB -0.071 29.628 29.700 -0.001 0.000 0.762 187 E HN 0.357 nan 8.360 nan 0.000 0.460 188 F N 1.478 121.394 119.950 -0.056 0.000 2.102 188 F HA -0.140 4.386 4.527 -0.000 0.000 0.298 188 F C 1.840 177.623 175.800 -0.028 0.000 1.105 188 F CA 1.484 59.458 58.000 -0.045 0.000 1.239 188 F CB -0.251 38.723 39.000 -0.043 0.000 0.991 188 F HN 0.003 nan 8.300 nan 0.000 0.474 189 I N 0.421 120.875 120.570 -0.193 0.000 2.286 189 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 189 I C 2.681 178.611 176.117 -0.312 0.000 1.115 189 I CA 1.145 62.272 61.300 -0.289 0.000 1.392 189 I CB -0.952 36.996 38.000 -0.087 0.000 1.065 189 I HN 0.262 nan 8.210 nan 0.000 0.418 190 A N 0.470 123.145 122.820 -0.241 0.000 1.972 190 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 190 A C 1.891 179.407 177.584 -0.113 0.000 1.169 190 A CA 2.002 53.952 52.037 -0.146 0.000 0.635 190 A CB -0.493 18.430 19.000 -0.128 0.000 0.810 190 A HN 0.347 nan 8.150 nan 0.000 0.446 191 D N 0.011 120.308 120.400 -0.170 0.000 2.123 191 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 191 D C 1.908 178.094 176.300 -0.190 0.000 0.976 191 D CA 0.846 54.757 54.000 -0.148 0.000 0.831 191 D CB -0.248 40.472 40.800 -0.133 0.000 0.974 191 D HN 0.335 nan 8.370 nan 0.000 0.469 192 I N 0.878 121.253 120.570 -0.325 0.000 2.226 192 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 192 I C 2.416 178.435 176.117 -0.162 0.000 1.100 192 I CA 0.742 61.888 61.300 -0.257 0.000 1.374 192 I CB -0.913 36.906 38.000 -0.303 0.000 1.057 192 I HN 0.061 nan 8.210 nan 0.000 0.413 193 L N 0.503 121.604 121.223 -0.205 0.000 2.353 193 L HA -0.176 4.164 4.340 -0.000 0.000 0.220 193 L C 2.202 179.033 176.870 -0.064 0.000 1.133 193 L CA 0.703 55.438 54.840 -0.176 0.000 0.798 193 L CB -0.607 41.281 42.059 -0.284 0.000 0.922 193 L HN 0.368 nan 8.230 nan 0.000 0.445 194 N N 0.625 119.291 118.700 -0.058 0.000 2.409 194 N HA -0.166 4.574 4.740 -0.000 0.000 0.179 194 N C 1.805 177.306 175.510 -0.014 0.000 1.032 194 N CA 0.994 54.032 53.050 -0.021 0.000 0.898 194 N CB 0.302 38.778 38.487 -0.019 0.000 0.971 194 N HN 0.609 nan 8.380 nan 0.000 0.441 195 Q N -1.004 118.780 119.800 -0.027 0.000 2.376 195 Q HA 0.074 4.414 4.340 -0.000 0.000 0.206 195 Q C -0.644 175.361 176.000 0.007 0.000 0.921 195 Q CA 0.589 56.386 55.803 -0.010 0.000 0.911 195 Q CB 0.508 29.234 28.738 -0.019 0.000 1.032 195 Q HN -0.092 nan 8.270 nan 0.000 0.510 196 D N -0.333 120.071 120.400 0.007 0.000 2.351 196 D HA 0.262 4.902 4.640 -0.000 0.000 0.235 196 D C -0.332 175.999 176.300 0.052 0.000 1.331 196 D CA -0.056 53.967 54.000 0.038 0.000 0.959 196 D CB 1.052 41.880 40.800 0.046 0.000 1.432 196 D HN 0.148 nan 8.370 nan 0.000 0.544 197 A N 3.230 126.103 122.820 0.089 0.000 2.259 197 A HA -0.064 4.256 4.320 -0.000 0.000 0.212 197 A C 1.339 179.142 177.584 0.364 0.000 1.178 197 A CA 0.897 53.036 52.037 0.170 0.000 0.734 197 A CB 0.001 19.095 19.000 0.158 0.000 0.774 197 A HN 0.440 nan 8.150 nan 0.000 0.481 198 K N -0.246 120.321 120.400 0.277 0.000 2.469 198 K HA 0.082 4.402 4.320 -0.000 0.000 0.204 198 K C 0.036 176.823 176.600 0.312 0.000 1.047 198 K CA -0.430 56.060 56.287 0.339 0.000 1.072 198 K CB 0.255 32.875 32.500 0.199 0.000 0.863 198 K HN 0.288 nan 8.250 nan 0.000 0.530 199 N N 1.510 120.333 118.700 0.206 0.000 2.417 199 N HA -0.122 4.618 4.740 -0.000 0.000 0.272 199 N C 0.502 176.106 175.510 0.156 0.000 1.304 199 N CA 0.466 53.600 53.050 0.139 0.000 0.906 199 N CB 0.233 38.745 38.487 0.041 0.000 1.135 199 N HN 0.183 nan 8.380 nan 0.000 0.483 200 Y N 4.712 125.011 120.300 -0.001 0.000 2.207 200 Y HA -0.234 4.315 4.550 -0.000 0.000 0.287 200 Y C 2.073 177.796 175.900 -0.295 0.000 1.156 200 Y CA 1.718 59.758 58.100 -0.100 0.000 1.182 200 Y CB 0.051 38.377 38.460 -0.223 0.000 0.979 200 Y HN 0.718 nan 8.280 nan 0.000 0.521 201 H N -1.379 117.535 119.070 -0.260 0.000 2.353 201 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 201 H C 2.344 176.993 175.328 -1.131 0.000 1.090 201 H CA 1.192 56.768 56.048 -0.786 0.000 1.327 201 H CB -0.594 28.392 29.762 -1.293 0.000 1.383 201 H HN 0.476 nan 8.280 nan 0.000 0.508 202 A N 0.981 123.291 122.820 -0.850 0.000 1.877 202 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 202 A C 2.254 179.565 177.584 -0.456 0.000 1.186 202 A CA 1.299 52.882 52.037 -0.756 0.000 0.620 202 A CB -1.194 17.517 19.000 -0.481 0.000 0.822 202 A HN 0.446 nan 8.150 nan 0.000 0.443 203 W N -0.351 120.774 121.300 -0.292 0.000 2.363 203 W HA -0.125 4.535 4.660 -0.000 0.000 0.296 203 W C 2.642 178.980 176.519 -0.303 0.000 1.212 203 W CA 1.319 58.505 57.345 -0.266 0.000 1.260 203 W CB -0.109 29.158 29.460 -0.321 0.000 1.131 203 W HN 0.496 nan 8.180 nan 0.000 0.530 204 Q N -0.410 119.304 119.800 -0.144 0.000 2.046 204 Q HA -0.288 4.052 4.340 -0.000 0.000 0.200 204 Q C 2.087 178.096 176.000 0.014 0.000 0.975 204 Q CA 2.001 57.729 55.803 -0.124 0.000 0.836 204 Q CB -0.368 28.290 28.738 -0.133 0.000 0.896 204 Q HN 0.380 nan 8.270 nan 0.000 0.428 205 H N 0.072 119.081 119.070 -0.101 0.000 2.353 205 H HA -0.054 4.502 4.556 -0.000 0.000 0.300 205 H C 2.098 177.547 175.328 0.201 0.000 1.090 205 H CA 1.945 58.056 56.048 0.105 0.000 1.327 205 H CB 0.108 29.948 29.762 0.129 0.000 1.383 205 H HN 0.111 nan 8.280 nan 0.000 0.508 206 R N 0.067 120.626 120.500 0.099 0.000 2.081 206 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 206 R C 2.223 178.529 176.300 0.010 0.000 1.131 206 R CA 1.821 57.943 56.100 0.037 0.000 0.960 206 R CB -0.001 30.293 30.300 -0.010 0.000 0.856 206 R HN 0.518 nan 8.270 nan 0.000 0.436 207 Q N -1.111 118.667 119.800 -0.035 0.000 2.119 207 Q HA -0.208 4.132 4.340 -0.000 0.000 0.201 207 Q C 1.654 177.687 176.000 0.055 0.000 0.972 207 Q CA 1.514 57.228 55.803 -0.149 0.000 0.847 207 Q CB -0.176 28.210 28.738 -0.586 0.000 0.903 207 Q HN 0.465 nan 8.270 nan 0.000 0.433 208 W N 0.706 121.956 121.300 -0.083 0.000 2.355 208 W HA -0.197 4.463 4.660 -0.000 0.000 0.309 208 W C 1.800 178.297 176.519 -0.036 0.000 1.206 208 W CA 1.279 58.597 57.345 -0.044 0.000 1.284 208 W CB -0.392 29.026 29.460 -0.070 0.000 1.145 208 W HN -0.191 nan 8.180 nan 0.000 0.502 209 V N 1.588 121.392 119.914 -0.183 0.000 2.255 209 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 209 V C 2.327 178.251 176.094 -0.283 0.000 1.051 209 V CA 2.335 64.430 62.300 -0.342 0.000 1.018 209 V CB -1.060 30.680 31.823 -0.139 0.000 0.641 209 V HN 0.243 nan 8.190 nan 0.000 0.445 210 I N -0.275 120.128 120.570 -0.279 0.000 2.194 210 I HA -0.350 3.819 4.170 -0.000 0.000 0.246 210 I C 2.660 178.344 176.117 -0.721 0.000 1.093 210 I CA 2.145 63.142 61.300 -0.505 0.000 1.355 210 I CB -0.343 37.349 38.000 -0.514 0.000 1.046 210 I HN 0.387 nan 8.210 nan 0.000 0.413 211 Q N 1.046 120.574 119.800 -0.453 0.000 2.046 211 Q HA -0.262 4.078 4.340 -0.000 0.000 0.200 211 Q C 2.035 177.884 176.000 -0.251 0.000 0.975 211 Q CA 1.747 57.426 55.803 -0.205 0.000 0.836 211 Q CB -0.076 28.712 28.738 0.084 0.000 0.896 211 Q HN 0.283 nan 8.270 nan 0.000 0.428 212 E N -0.740 119.162 120.200 -0.497 0.000 2.153 212 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 212 E C 0.315 176.420 176.600 -0.825 0.000 0.988 212 E CA 1.162 57.120 56.400 -0.737 0.000 0.811 212 E CB -0.019 28.900 29.700 -1.302 0.000 0.746 212 E HN 0.479 nan 8.360 nan 0.000 0.466 213 F N -0.430 119.296 119.950 -0.374 0.000 2.698 213 F HA 0.389 4.916 4.527 -0.000 0.000 0.304 213 F C 0.305 175.985 175.800 -0.199 0.000 1.108 213 F CA -0.305 57.546 58.000 -0.247 0.000 1.263 213 F CB 0.157 39.008 39.000 -0.249 0.000 1.013 213 F HN -0.194 nan 8.300 nan 0.000 0.532 214 R N 1.874 122.306 120.500 -0.113 0.000 3.127 214 R HA -0.195 4.145 4.340 -0.000 0.000 0.247 214 R C -1.179 175.035 176.300 -0.143 0.000 0.896 214 R CA 0.159 56.219 56.100 -0.065 0.000 0.624 214 R CB -1.494 28.884 30.300 0.130 0.000 1.154 214 R HN 0.451 nan 8.270 nan 0.000 0.474 215 L N 1.440 122.421 121.223 -0.404 0.000 2.956 215 L HA 0.193 4.533 4.340 -0.000 0.000 0.232 215 L C 0.730 177.432 176.870 -0.281 0.000 1.291 215 L CA -0.549 54.142 54.840 -0.249 0.000 1.122 215 L CB -0.009 41.927 42.059 -0.205 0.000 1.461 215 L HN 0.392 nan 8.230 nan 0.000 0.470 216 W N -0.658 120.628 121.300 -0.023 0.000 2.576 216 W HA -0.024 4.636 4.660 -0.000 0.000 0.270 216 W C 1.832 178.333 176.519 -0.030 0.000 1.255 216 W CA -0.142 57.180 57.345 -0.038 0.000 1.314 216 W CB -0.072 29.337 29.460 -0.083 0.000 1.101 216 W HN 0.312 nan 8.180 nan 0.000 0.595 217 D N 0.831 121.336 120.400 0.176 0.000 2.248 217 D HA -0.244 4.396 4.640 -0.000 0.000 0.191 217 D C 0.993 177.334 176.300 0.069 0.000 1.013 217 D CA 1.792 55.849 54.000 0.095 0.000 0.883 217 D CB -0.595 40.239 40.800 0.056 0.000 0.915 217 D HN 0.298 nan 8.370 nan 0.000 0.448 218 N N -0.968 117.767 118.700 0.059 0.000 2.171 218 N HA 0.037 4.777 4.740 -0.000 0.000 0.212 218 N C 1.025 176.592 175.510 0.095 0.000 1.184 218 N CA -0.074 53.011 53.050 0.057 0.000 0.888 218 N CB 0.693 39.198 38.487 0.031 0.000 1.038 218 N HN -0.019 nan 8.380 nan 0.000 0.517 219 E N 0.951 121.223 120.200 0.120 0.000 2.077 219 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 219 E C 1.543 178.259 176.600 0.193 0.000 0.989 219 E CA 0.725 57.239 56.400 0.190 0.000 0.800 219 E CB -0.140 29.695 29.700 0.224 0.000 0.746 219 E HN 0.217 nan 8.360 nan 0.000 0.452 220 L N 0.854 122.144 121.223 0.113 0.000 2.191 220 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 220 L C 2.265 179.135 176.870 0.001 0.000 1.103 220 L CA 1.890 56.746 54.840 0.027 0.000 0.769 220 L CB -0.501 41.541 42.059 -0.029 0.000 0.908 220 L HN 0.267 nan 8.230 nan 0.000 0.438 221 Q N -2.210 117.617 119.800 0.044 0.000 2.137 221 Q HA -0.242 4.098 4.340 -0.000 0.000 0.198 221 Q C 2.184 178.229 176.000 0.076 0.000 0.960 221 Q CA 1.335 57.159 55.803 0.035 0.000 0.847 221 Q CB -0.270 28.497 28.738 0.047 0.000 0.915 221 Q HN 0.616 nan 8.270 nan 0.000 0.448 222 Y N 0.379 120.683 120.300 0.007 0.000 2.181 222 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 222 Y C 1.939 177.856 175.900 0.028 0.000 1.146 222 Y CA 1.300 59.415 58.100 0.026 0.000 1.164 222 Y CB -0.327 38.164 38.460 0.052 0.000 0.982 222 Y HN -0.075 nan 8.280 nan 0.000 0.515 223 V N 0.524 120.435 119.914 -0.006 0.000 2.295 223 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 223 V C 2.253 178.217 176.094 -0.217 0.000 1.049 223 V CA 2.314 64.531 62.300 -0.138 0.000 1.024 223 V CB -0.615 31.153 31.823 -0.092 0.000 0.648 223 V HN 0.432 nan 8.190 nan 0.000 0.447 224 D N -0.464 119.838 120.400 -0.163 0.000 2.149 224 D HA -0.215 4.424 4.640 -0.000 0.000 0.198 224 D C 2.438 178.673 176.300 -0.108 0.000 0.990 224 D CA 1.890 55.810 54.000 -0.133 0.000 0.839 224 D CB 0.158 40.899 40.800 -0.098 0.000 0.948 224 D HN 0.594 nan 8.370 nan 0.000 0.460 225 Q N 0.747 120.475 119.800 -0.121 0.000 2.046 225 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 225 Q C 2.422 178.328 176.000 -0.156 0.000 0.975 225 Q CA 0.884 56.619 55.803 -0.113 0.000 0.836 225 Q CB -0.940 27.740 28.738 -0.095 0.000 0.896 225 Q HN 0.359 nan 8.270 nan 0.000 0.428 226 L N -0.260 120.808 121.223 -0.259 0.000 2.217 226 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 226 L C 2.599 179.376 176.870 -0.155 0.000 1.107 226 L CA 0.658 55.365 54.840 -0.221 0.000 0.783 226 L CB -0.186 41.705 42.059 -0.281 0.000 0.919 226 L HN 0.369 nan 8.230 nan 0.000 0.442 227 L N -0.508 120.598 121.223 -0.194 0.000 2.291 227 L HA -0.162 4.178 4.340 -0.000 0.000 0.214 227 L C 2.443 179.259 176.870 -0.090 0.000 1.120 227 L CA 0.964 55.687 54.840 -0.196 0.000 0.799 227 L CB -0.247 41.619 42.059 -0.323 0.000 0.925 227 L HN 0.231 nan 8.230 nan 0.000 0.446 228 K N -0.070 120.288 120.400 -0.070 0.000 2.116 228 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 228 K C 1.856 178.443 176.600 -0.022 0.000 1.052 228 K CA 0.912 57.179 56.287 -0.034 0.000 0.952 228 K CB 0.099 32.583 32.500 -0.026 0.000 0.729 228 K HN 0.331 nan 8.250 nan 0.000 0.446 229 E N 0.380 120.561 120.200 -0.032 0.000 2.150 229 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 229 E C -0.019 176.584 176.600 0.005 0.000 0.985 229 E CA 0.799 57.190 56.400 -0.014 0.000 0.814 229 E CB 0.215 29.901 29.700 -0.023 0.000 0.752 229 E HN 0.090 nan 8.360 nan 0.000 0.466 230 D N -0.620 119.784 120.400 0.005 0.000 2.362 230 D HA -0.025 4.615 4.640 -0.000 0.000 0.232 230 D C -0.057 176.276 176.300 0.056 0.000 1.329 230 D CA -0.164 53.859 54.000 0.037 0.000 0.944 230 D CB 0.941 41.769 40.800 0.047 0.000 1.471 230 D HN -0.118 nan 8.370 nan 0.000 0.533 231 V N 4.269 124.232 119.914 0.081 0.000 3.186 231 V HA -0.038 4.082 4.120 -0.000 0.000 0.270 231 V C 1.691 177.974 176.094 0.314 0.000 1.149 231 V CA 1.553 63.956 62.300 0.171 0.000 1.160 231 V CB -0.336 31.581 31.823 0.158 0.000 0.758 231 V HN 0.423 nan 8.190 nan 0.000 0.516 232 R N 0.154 120.770 120.500 0.194 0.000 2.317 232 R HA 0.119 4.459 4.340 -0.000 0.000 0.208 232 R C 0.746 177.148 176.300 0.170 0.000 0.914 232 R CA -0.169 56.032 56.100 0.170 0.000 1.060 232 R CB -0.120 30.247 30.300 0.112 0.000 1.015 232 R HN 0.383 nan 8.270 nan 0.000 0.498 233 N N 1.798 120.599 118.700 0.169 0.000 2.406 233 N HA -0.081 4.659 4.740 -0.000 0.000 0.274 233 N C 0.482 176.089 175.510 0.162 0.000 1.249 233 N CA 0.294 53.418 53.050 0.123 0.000 0.951 233 N CB 0.552 39.083 38.487 0.073 0.000 1.241 233 N HN 0.036 nan 8.380 nan 0.000 0.485 234 N N 1.934 120.702 118.700 0.114 0.000 2.223 234 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 234 N C 1.121 176.621 175.510 -0.017 0.000 1.016 234 N CA 1.259 54.365 53.050 0.093 0.000 0.863 234 N CB 0.221 38.726 38.487 0.029 0.000 0.983 234 N HN 0.383 nan 8.380 nan 0.000 0.429 235 S N -1.011 114.592 115.700 -0.163 0.000 2.382 235 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 235 S C 1.940 176.072 174.600 -0.782 0.000 1.027 235 S CA 0.975 58.849 58.200 -0.544 0.000 0.991 235 S CB -0.190 62.580 63.200 -0.718 0.000 0.823 235 S HN 0.190 nan 8.310 nan 0.000 0.469 236 V N -0.218 119.392 119.914 -0.507 0.000 2.453 236 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 236 V C 1.833 177.700 176.094 -0.379 0.000 1.048 236 V CA 1.238 63.245 62.300 -0.488 0.000 1.049 236 V CB -0.781 30.853 31.823 -0.315 0.000 0.672 236 V HN 0.568 nan 8.190 nan 0.000 0.457 237 W N 0.611 121.768 121.300 -0.239 0.000 2.363 237 W HA -0.150 4.510 4.660 -0.000 0.000 0.296 237 W C 2.501 178.941 176.519 -0.132 0.000 1.212 237 W CA 1.691 58.905 57.345 -0.218 0.000 1.260 237 W CB -0.512 28.847 29.460 -0.168 0.000 1.131 237 W HN 0.305 nan 8.180 nan 0.000 0.530 238 N N 0.132 118.862 118.700 0.049 0.000 2.142 238 N HA -0.241 4.499 4.740 -0.000 0.000 0.186 238 N C 1.734 177.288 175.510 0.073 0.000 1.023 238 N CA 1.680 54.758 53.050 0.047 0.000 0.852 238 N CB -0.324 38.101 38.487 -0.104 0.000 0.998 238 N HN 0.007 nan 8.380 nan 0.000 0.424 239 Q N 0.753 120.481 119.800 -0.121 0.000 2.084 239 Q HA -0.059 4.280 4.340 -0.000 0.000 0.202 239 Q C 2.085 178.209 176.000 0.207 0.000 0.978 239 Q CA 1.402 57.222 55.803 0.029 0.000 0.844 239 Q CB -0.239 28.416 28.738 -0.139 0.000 0.898 239 Q HN 0.333 nan 8.270 nan 0.000 0.426 240 R N -0.985 119.545 120.500 0.051 0.000 2.083 240 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 240 R C 2.356 178.806 176.300 0.250 0.000 1.137 240 R CA 1.714 57.832 56.100 0.030 0.000 0.951 240 R CB -0.478 29.673 30.300 -0.248 0.000 0.851 240 R HN 0.505 nan 8.270 nan 0.000 0.434 241 H N -0.409 118.871 119.070 0.350 0.000 2.423 241 H HA -0.162 4.394 4.556 -0.000 0.000 0.297 241 H C 1.772 177.329 175.328 0.382 0.000 1.075 241 H CA 1.677 58.037 56.048 0.519 0.000 1.342 241 H CB -0.152 29.923 29.762 0.522 0.000 1.395 241 H HN 0.253 nan 8.280 nan 0.000 0.530 242 F N 1.092 121.225 119.950 0.304 0.000 2.075 242 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 242 F C 2.323 178.250 175.800 0.212 0.000 1.113 242 F CA 1.433 59.589 58.000 0.260 0.000 1.218 242 F CB -0.824 38.324 39.000 0.246 0.000 0.984 242 F HN -0.052 nan 8.300 nan 0.000 0.472 243 V N 1.190 121.175 119.914 0.117 0.000 2.237 243 V HA -0.326 3.794 4.120 -0.000 0.000 0.245 243 V C 2.528 178.482 176.094 -0.235 0.000 1.046 243 V CA 2.342 64.644 62.300 0.003 0.000 1.007 243 V CB -0.703 31.211 31.823 0.152 0.000 0.638 243 V HN 0.392 nan 8.190 nan 0.000 0.445 244 I N 1.120 121.573 120.570 -0.196 0.000 2.127 244 I HA -0.242 3.928 4.170 -0.000 0.000 0.241 244 I C 2.616 178.445 176.117 -0.480 0.000 1.075 244 I CA 2.021 63.093 61.300 -0.381 0.000 1.334 244 I CB -0.577 37.135 38.000 -0.480 0.000 1.040 244 I HN 0.496 nan 8.210 nan 0.000 0.405 245 S N 0.245 115.717 115.700 -0.380 0.000 2.507 245 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 245 S C 1.472 175.876 174.600 -0.327 0.000 0.988 245 S CA 0.823 58.856 58.200 -0.278 0.000 0.944 245 S CB -0.374 62.719 63.200 -0.178 0.000 0.762 245 S HN 0.440 nan 8.310 nan 0.000 0.526 246 N N 1.012 119.399 118.700 -0.522 0.000 2.236 246 N HA 0.110 4.850 4.740 -0.000 0.000 0.196 246 N C 1.183 176.127 175.510 -0.943 0.000 1.114 246 N CA 1.110 53.699 53.050 -0.770 0.000 0.859 246 N CB 0.805 38.575 38.487 -1.195 0.000 0.982 246 N HN 0.804 nan 8.380 nan 0.000 0.493 247 T N -2.486 111.641 114.554 -0.713 0.000 3.330 247 T HA -0.008 4.341 4.350 -0.000 0.000 0.185 247 T C 1.972 176.443 174.700 -0.381 0.000 0.874 247 T CA 0.974 62.723 62.100 -0.585 0.000 1.268 247 T CB -0.747 67.836 68.868 -0.476 0.000 1.866 247 T HN 0.014 nan 8.240 nan 0.000 0.395 248 T N -0.397 113.959 114.554 -0.330 0.000 2.904 248 T HA 0.412 4.761 4.350 -0.000 0.000 0.267 248 T C 1.493 176.037 174.700 -0.259 0.000 1.059 248 T CA 1.018 62.961 62.100 -0.262 0.000 1.137 248 T CB -1.324 67.398 68.868 -0.244 0.000 0.879 248 T HN 1.697 nan 8.240 nan 0.000 0.467 249 G N 0.299 108.895 108.800 -0.341 0.000 2.757 249 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.638 249 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.638 249 G C -0.235 174.466 174.900 -0.332 0.000 1.344 249 G CA -0.143 44.800 45.100 -0.262 0.000 0.855 249 G HN 0.369 nan 8.290 nan 0.000 0.537 250 Y N 0.457 120.703 120.300 -0.090 0.000 2.481 250 Y HA 0.272 4.822 4.550 -0.000 0.000 0.247 250 Y C 2.725 178.606 175.900 -0.031 0.000 1.151 250 Y CA 0.926 58.989 58.100 -0.061 0.000 1.238 250 Y CB 0.651 39.075 38.460 -0.059 0.000 1.179 250 Y HN 0.736 nan 8.280 nan 0.000 0.524 251 S N -1.208 114.544 115.700 0.087 0.000 2.474 251 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 251 S C 0.640 175.262 174.600 0.036 0.000 0.997 251 S CA 0.588 58.824 58.200 0.060 0.000 0.949 251 S CB -0.239 62.979 63.200 0.030 0.000 0.766 251 S HN 0.304 nan 8.310 nan 0.000 0.517 252 D N 1.731 122.136 120.400 0.008 0.000 2.352 252 D HA 0.208 4.848 4.640 -0.000 0.000 0.245 252 D C 1.048 177.359 176.300 0.019 0.000 1.224 252 D CA -0.293 53.704 54.000 -0.005 0.000 0.879 252 D CB 0.532 41.306 40.800 -0.042 0.000 1.057 252 D HN 0.159 nan 8.370 nan 0.000 0.491 253 R N 2.832 123.353 120.500 0.035 0.000 2.154 253 R HA -0.208 4.132 4.340 -0.000 0.000 0.248 253 R C 1.813 178.136 176.300 0.039 0.000 1.155 253 R CA 1.576 57.708 56.100 0.053 0.000 0.979 253 R CB -0.099 30.235 30.300 0.057 0.000 0.869 253 R HN 0.506 nan 8.270 nan 0.000 0.452 254 A N 0.328 123.158 122.820 0.017 0.000 1.929 254 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 254 A C 2.293 179.878 177.584 0.002 0.000 1.176 254 A CA 1.062 53.104 52.037 0.008 0.000 0.628 254 A CB -0.179 18.818 19.000 -0.005 0.000 0.816 254 A HN 0.111 nan 8.150 nan 0.000 0.444 255 V N -0.343 119.563 119.914 -0.014 0.000 2.323 255 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 255 V C 2.445 178.555 176.094 0.027 0.000 1.041 255 V CA 1.744 64.021 62.300 -0.038 0.000 1.025 255 V CB -0.773 30.979 31.823 -0.119 0.000 0.656 255 V HN 0.565 nan 8.190 nan 0.000 0.451 256 L N 0.574 121.841 121.223 0.073 0.000 2.012 256 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 256 L C 2.476 179.388 176.870 0.071 0.000 1.073 256 L CA 2.476 57.392 54.840 0.127 0.000 0.748 256 L CB -0.713 41.409 42.059 0.106 0.000 0.891 256 L HN 0.500 nan 8.230 nan 0.000 0.431 257 E N -0.677 119.552 120.200 0.049 0.000 2.077 257 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 257 E C 2.448 179.078 176.600 0.050 0.000 0.989 257 E CA 1.156 57.577 56.400 0.035 0.000 0.800 257 E CB -0.244 29.477 29.700 0.035 0.000 0.746 257 E HN 0.483 nan 8.360 nan 0.000 0.452 258 R N 0.252 120.783 120.500 0.052 0.000 2.091 258 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 258 R C 2.078 178.453 176.300 0.124 0.000 1.136 258 R CA 1.662 57.799 56.100 0.062 0.000 0.959 258 R CB -0.030 30.283 30.300 0.022 0.000 0.856 258 R HN 0.164 nan 8.270 nan 0.000 0.437 259 E N 0.110 120.400 120.200 0.150 0.000 2.047 259 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 259 E C 2.110 178.884 176.600 0.290 0.000 0.987 259 E CA 1.077 57.646 56.400 0.282 0.000 0.799 259 E CB -0.289 29.638 29.700 0.379 0.000 0.752 259 E HN 0.181 nan 8.360 nan 0.000 0.449 260 V N 1.274 121.270 119.914 0.138 0.000 2.343 260 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 260 V C 2.545 178.664 176.094 0.041 0.000 1.051 260 V CA 1.907 64.232 62.300 0.042 0.000 1.036 260 V CB -0.439 31.345 31.823 -0.064 0.000 0.654 260 V HN 0.201 nan 8.190 nan 0.000 0.451 261 Q N -0.840 118.999 119.800 0.064 0.000 2.046 261 Q HA -0.228 4.112 4.340 -0.000 0.000 0.200 261 Q C 2.085 178.132 176.000 0.077 0.000 0.975 261 Q CA 2.105 57.934 55.803 0.044 0.000 0.836 261 Q CB -0.544 28.226 28.738 0.052 0.000 0.896 261 Q HN 0.742 nan 8.270 nan 0.000 0.428 262 Y N 0.204 120.527 120.300 0.038 0.000 2.128 262 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 262 Y C 2.076 178.028 175.900 0.087 0.000 1.154 262 Y CA 2.225 60.356 58.100 0.053 0.000 1.149 262 Y CB -0.516 37.986 38.460 0.070 0.000 0.976 262 Y HN 0.128 nan 8.280 nan 0.000 0.505 263 T N 1.244 115.910 114.554 0.186 0.000 2.737 263 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 263 T C 2.038 176.636 174.700 -0.170 0.000 1.038 263 T CA 1.741 63.901 62.100 0.098 0.000 1.144 263 T CB -0.611 68.384 68.868 0.211 0.000 0.866 263 T HN 0.321 nan 8.240 nan 0.000 0.434 264 L N 0.921 122.033 121.223 -0.185 0.000 2.079 264 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 264 L C 2.850 179.590 176.870 -0.216 0.000 1.081 264 L CA 1.062 55.745 54.840 -0.260 0.000 0.752 264 L CB -0.535 41.399 42.059 -0.207 0.000 0.896 264 L HN 0.182 nan 8.230 nan 0.000 0.433 265 E N -0.387 119.704 120.200 -0.181 0.000 2.072 265 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 265 E C 2.251 178.744 176.600 -0.178 0.000 0.985 265 E CA 1.112 57.412 56.400 -0.167 0.000 0.801 265 E CB -0.211 29.390 29.700 -0.166 0.000 0.750 265 E HN 0.394 nan 8.360 nan 0.000 0.452 266 M N 0.162 119.622 119.600 -0.235 0.000 2.175 266 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 266 M C 2.456 178.693 176.300 -0.105 0.000 1.063 266 M CA 0.925 56.136 55.300 -0.148 0.000 1.119 266 M CB -0.801 31.772 32.600 -0.045 0.000 1.377 266 M HN 0.068 nan 8.290 nan 0.000 0.415 267 I N 0.605 121.051 120.570 -0.206 0.000 2.252 267 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 267 I C 2.884 178.984 176.117 -0.028 0.000 1.102 267 I CA 1.693 62.859 61.300 -0.224 0.000 1.385 267 I CB -0.674 36.997 38.000 -0.550 0.000 1.064 267 I HN 0.338 nan 8.210 nan 0.000 0.414 268 K N 0.674 121.041 120.400 -0.056 0.000 2.147 268 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 268 K C 1.830 178.518 176.600 0.146 0.000 1.049 268 K CA 1.354 57.669 56.287 0.046 0.000 0.936 268 K CB -1.003 31.447 32.500 -0.083 0.000 0.722 268 K HN 0.154 nan 8.250 nan 0.000 0.446 269 L N -0.461 120.796 121.223 0.057 0.000 2.109 269 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 269 L C 0.492 177.411 176.870 0.082 0.000 1.086 269 L CA 1.060 55.936 54.840 0.059 0.000 0.760 269 L CB 0.532 42.602 42.059 0.019 0.000 0.910 269 L HN 0.165 nan 8.230 nan 0.000 0.437 270 V N 0.682 120.653 119.914 0.094 0.000 2.558 270 V HA 0.198 4.318 4.120 -0.000 0.000 0.261 270 V C -1.586 174.613 176.094 0.176 0.000 0.958 270 V CA -0.767 61.608 62.300 0.124 0.000 0.852 270 V CB 1.364 33.253 31.823 0.109 0.000 1.067 270 V HN 0.027 nan 8.190 nan 0.000 0.468 271 P HA -0.175 nan 4.420 nan 0.000 0.218 271 P C 0.542 178.135 177.300 0.489 0.000 1.148 271 P CA 1.215 64.538 63.100 0.371 0.000 0.822 271 P CB 0.296 32.203 31.700 0.344 0.000 0.784 272 H N 0.247 119.498 119.070 0.301 0.000 2.726 272 H HA 0.394 4.950 4.556 -0.000 0.000 0.244 272 H C -0.617 174.912 175.328 0.336 0.000 1.669 272 H CA -0.490 55.780 56.048 0.371 0.000 1.293 272 H CB -1.115 28.782 29.762 0.225 0.000 1.640 272 H HN -0.110 nan 8.280 nan 0.000 0.553 273 N N 2.321 121.111 118.700 0.149 0.000 2.607 273 N HA 0.020 4.760 4.740 -0.000 0.000 0.271 273 N C 0.572 175.864 175.510 -0.363 0.000 1.142 273 N CA -0.413 52.594 53.050 -0.072 0.000 0.810 273 N CB 0.913 39.386 38.487 -0.023 0.000 1.306 273 N HN 0.610 nan 8.380 nan 0.000 0.536 274 E N 1.305 121.064 120.200 -0.734 0.000 2.130 274 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 274 E C 0.721 177.045 176.600 -0.460 0.000 0.998 274 E CA 1.341 57.189 56.400 -0.919 0.000 0.806 274 E CB 0.312 29.619 29.700 -0.655 0.000 0.738 274 E HN 0.617 nan 8.360 nan 0.000 0.459 275 S N 0.317 115.773 115.700 -0.406 0.000 2.359 275 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 275 S C 2.036 176.092 174.600 -0.907 0.000 1.035 275 S CA 1.161 59.057 58.200 -0.507 0.000 1.018 275 S CB -0.301 62.642 63.200 -0.428 0.000 0.876 275 S HN 0.478 nan 8.310 nan 0.000 0.448 276 A N 0.513 122.669 122.820 -1.106 0.000 1.877 276 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 276 A C 1.871 179.034 177.584 -0.702 0.000 1.186 276 A CA 1.407 52.635 52.037 -1.348 0.000 0.620 276 A CB -1.100 17.343 19.000 -0.928 0.000 0.822 276 A HN 0.672 nan 8.150 nan 0.000 0.443 277 W N 0.384 121.435 121.300 -0.415 0.000 2.363 277 W HA -0.112 4.548 4.660 -0.000 0.000 0.296 277 W C 2.119 178.578 176.519 -0.100 0.000 1.212 277 W CA 1.083 58.321 57.345 -0.178 0.000 1.260 277 W CB -0.268 29.105 29.460 -0.145 0.000 1.131 277 W HN 0.319 nan 8.180 nan 0.000 0.530 278 N N -0.827 117.875 118.700 0.003 0.000 2.188 278 N HA -0.219 4.521 4.740 -0.000 0.000 0.184 278 N C 1.377 176.891 175.510 0.007 0.000 1.018 278 N CA 1.337 54.384 53.050 -0.005 0.000 0.858 278 N CB -1.021 37.427 38.487 -0.065 0.000 0.989 278 N HN 0.219 nan 8.380 nan 0.000 0.426 279 Y N 1.408 121.608 120.300 -0.167 0.000 2.133 279 Y HA -0.120 4.430 4.550 -0.000 0.000 0.287 279 Y C 2.252 178.144 175.900 -0.015 0.000 1.134 279 Y CA 0.996 59.060 58.100 -0.060 0.000 1.133 279 Y CB -0.658 37.794 38.460 -0.013 0.000 0.987 279 Y HN -0.030 nan 8.280 nan 0.000 0.502 280 L N 1.257 122.474 121.223 -0.009 0.000 2.013 280 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 280 L C 2.434 179.357 176.870 0.089 0.000 1.073 280 L CA 2.385 57.218 54.840 -0.012 0.000 0.753 280 L CB -1.002 41.040 42.059 -0.028 0.000 0.890 280 L HN 0.288 nan 8.230 nan 0.000 0.432 281 K N -1.131 119.396 120.400 0.210 0.000 2.097 281 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 281 K C 1.980 178.516 176.600 -0.107 0.000 1.050 281 K CA 1.120 57.416 56.287 0.015 0.000 0.938 281 K CB -0.507 31.912 32.500 -0.136 0.000 0.718 281 K HN 0.517 nan 8.250 nan 0.000 0.442 282 G N 2.087 110.806 108.800 -0.135 0.000 2.418 282 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 282 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 282 G C 1.450 176.193 174.900 -0.262 0.000 1.158 282 G CA 1.096 46.080 45.100 -0.195 0.000 0.771 282 G HN 0.527 nan 8.290 nan 0.000 0.545 283 I N -2.308 118.025 120.570 -0.395 0.000 3.564 283 I HA 0.312 4.482 4.170 -0.000 0.000 0.294 283 I C 1.761 177.697 176.117 -0.302 0.000 1.289 283 I CA 0.604 61.595 61.300 -0.514 0.000 1.325 283 I CB 0.007 37.505 38.000 -0.838 0.000 1.039 283 I HN 0.099 nan 8.210 nan 0.000 0.474 284 L N 0.566 121.679 121.223 -0.183 0.000 2.685 284 L HA 0.089 4.428 4.340 -0.000 0.000 0.235 284 L C 2.634 179.501 176.870 -0.005 0.000 1.070 284 L CA 0.314 55.102 54.840 -0.086 0.000 0.888 284 L CB -0.332 41.670 42.059 -0.095 0.000 1.203 284 L HN 0.264 nan 8.230 nan 0.000 0.499 285 Q N 0.601 120.365 119.800 -0.059 0.000 2.152 285 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 285 Q C 0.784 176.776 176.000 -0.013 0.000 0.985 285 Q CA 2.207 57.979 55.803 -0.051 0.000 0.863 285 Q CB -0.243 28.442 28.738 -0.090 0.000 0.904 285 Q HN 0.387 nan 8.270 nan 0.000 0.422 286 D N 0.382 120.775 120.400 -0.012 0.000 2.289 286 D HA -0.044 4.596 4.640 -0.000 0.000 0.207 286 D C 1.881 178.200 176.300 0.032 0.000 0.966 286 D CA 0.589 54.593 54.000 0.006 0.000 0.868 286 D CB 0.032 40.833 40.800 0.001 0.000 0.943 286 D HN 0.378 nan 8.370 nan 0.000 0.514 287 R N 0.383 120.923 120.500 0.066 0.000 2.153 287 R HA 0.208 4.548 4.340 -0.000 0.000 0.218 287 R C 0.943 177.297 176.300 0.090 0.000 1.072 287 R CA 0.732 56.895 56.100 0.105 0.000 0.990 287 R CB -0.062 30.368 30.300 0.217 0.000 0.889 287 R HN 0.067 nan 8.270 nan 0.000 0.452 288 G N 1.438 110.300 108.800 0.104 0.000 3.199 288 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.680 288 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.680 288 G C 0.299 175.282 174.900 0.140 0.000 1.197 288 G CA -0.628 44.513 45.100 0.068 0.000 1.143 288 G HN 0.101 nan 8.290 nan 0.000 0.492 289 L N 1.509 122.808 121.223 0.126 0.000 2.127 289 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 289 L C 3.040 180.021 176.870 0.186 0.000 1.089 289 L CA 2.179 57.136 54.840 0.195 0.000 0.757 289 L CB -0.432 41.662 42.059 0.058 0.000 0.899 289 L HN 0.860 nan 8.230 nan 0.000 0.434 290 S N -0.554 115.191 115.700 0.075 0.000 2.555 290 S HA -0.102 4.368 4.470 -0.000 0.000 0.230 290 S C 1.814 176.401 174.600 -0.023 0.000 0.978 290 S CA 0.337 58.560 58.200 0.038 0.000 0.934 290 S CB -0.283 62.928 63.200 0.018 0.000 0.766 290 S HN 0.409 nan 8.310 nan 0.000 0.533 291 R N -0.251 120.173 120.500 -0.126 0.000 2.313 291 R HA 0.162 4.502 4.340 -0.000 0.000 0.199 291 R C -0.556 175.406 176.300 -0.564 0.000 0.958 291 R CA 0.354 56.237 56.100 -0.361 0.000 1.047 291 R CB -0.030 29.971 30.300 -0.499 0.000 0.955 291 R HN 0.512 nan 8.270 nan 0.000 0.481 292 Y N 0.557 120.874 120.300 0.029 0.000 2.836 292 Y HA 0.228 4.778 4.550 -0.000 0.000 0.359 292 Y C -1.521 174.394 175.900 0.025 0.000 1.060 292 Y CA -2.806 55.311 58.100 0.029 0.000 1.161 292 Y CB 0.751 39.234 38.460 0.039 0.000 1.225 292 Y HN -0.032 nan 8.280 nan 0.000 0.621 293 P HA -0.234 nan 4.420 nan 0.000 0.216 293 P C 0.661 178.004 177.300 0.072 0.000 1.154 293 P CA 1.675 64.814 63.100 0.066 0.000 0.865 293 P CB 0.606 32.327 31.700 0.034 0.000 0.789 294 N N -0.530 118.219 118.700 0.080 0.000 2.309 294 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 294 N C 1.760 177.297 175.510 0.044 0.000 1.018 294 N CA 0.419 53.502 53.050 0.056 0.000 0.876 294 N CB -1.118 37.401 38.487 0.053 0.000 0.972 294 N HN 0.110 nan 8.380 nan 0.000 0.434 295 L N 0.493 121.759 121.223 0.072 0.000 2.027 295 L HA -0.009 4.331 4.340 -0.000 0.000 0.206 295 L C 1.934 178.807 176.870 0.006 0.000 1.074 295 L CA 1.186 56.040 54.840 0.023 0.000 0.745 295 L CB -0.946 41.146 42.059 0.055 0.000 0.898 295 L HN 0.100 nan 8.230 nan 0.000 0.433 296 L N 0.126 121.375 121.223 0.044 0.000 1.990 296 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 296 L C 2.133 179.010 176.870 0.011 0.000 1.072 296 L CA 2.306 57.157 54.840 0.018 0.000 0.755 296 L CB -1.251 40.826 42.059 0.030 0.000 0.889 296 L HN 0.489 nan 8.230 nan 0.000 0.432 297 N N -1.310 117.403 118.700 0.023 0.000 2.084 297 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 297 N C 1.785 177.298 175.510 0.004 0.000 1.030 297 N CA 1.376 54.438 53.050 0.020 0.000 0.849 297 N CB -0.195 38.306 38.487 0.022 0.000 1.012 297 N HN 0.536 nan 8.380 nan 0.000 0.423 298 Q N 0.536 120.329 119.800 -0.011 0.000 2.135 298 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 298 Q C 2.077 178.055 176.000 -0.037 0.000 0.981 298 Q CA 0.923 56.707 55.803 -0.031 0.000 0.856 298 Q CB -0.018 28.689 28.738 -0.051 0.000 0.902 298 Q HN 0.457 nan 8.270 nan 0.000 0.425 299 L N -0.034 121.167 121.223 -0.038 0.000 2.072 299 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 299 L C 2.210 179.086 176.870 0.010 0.000 1.079 299 L CA 0.719 55.548 54.840 -0.018 0.000 0.752 299 L CB -0.324 41.707 42.059 -0.047 0.000 0.906 299 L HN 0.254 nan 8.230 nan 0.000 0.436 300 L N -0.277 120.952 121.223 0.010 0.000 2.191 300 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 300 L C 1.611 178.496 176.870 0.026 0.000 1.103 300 L CA 1.012 55.868 54.840 0.026 0.000 0.769 300 L CB -0.494 41.589 42.059 0.040 0.000 0.908 300 L HN 0.261 nan 8.230 nan 0.000 0.438 301 D N -0.605 119.805 120.400 0.015 0.000 2.347 301 D HA -0.026 4.614 4.640 -0.000 0.000 0.215 301 D C 2.123 178.436 176.300 0.021 0.000 0.976 301 D CA 0.646 54.655 54.000 0.014 0.000 0.884 301 D CB 0.223 41.023 40.800 0.000 0.000 0.915 301 D HN 0.255 nan 8.370 nan 0.000 0.526 302 L N -0.234 121.005 121.223 0.027 0.000 2.416 302 L HA 0.068 4.408 4.340 -0.000 0.000 0.216 302 L C 2.206 179.141 176.870 0.109 0.000 1.098 302 L CA 0.227 55.101 54.840 0.057 0.000 0.840 302 L CB -0.066 42.022 42.059 0.048 0.000 0.981 302 L HN -0.031 nan 8.230 nan 0.000 0.462 303 Q N 0.574 120.416 119.800 0.069 0.000 2.096 303 Q HA -0.239 4.100 4.340 -0.000 0.000 0.208 303 Q C -0.421 175.612 176.000 0.054 0.000 0.993 303 Q CA 2.186 58.020 55.803 0.051 0.000 0.862 303 Q CB -0.791 27.963 28.738 0.027 0.000 0.915 303 Q HN 0.356 nan 8.270 nan 0.000 0.416 304 P HA -0.214 nan 4.420 nan 0.000 0.213 304 P C 1.331 178.664 177.300 0.055 0.000 1.176 304 P CA 2.424 65.553 63.100 0.049 0.000 0.919 304 P CB -0.060 31.671 31.700 0.051 0.000 0.791 305 S N -2.575 113.185 115.700 0.101 0.000 2.541 305 S HA -0.019 4.451 4.470 -0.000 0.000 0.219 305 S C 1.352 175.980 174.600 0.046 0.000 1.025 305 S CA 0.132 58.370 58.200 0.064 0.000 0.917 305 S CB -1.529 61.715 63.200 0.073 0.000 0.859 305 S HN 0.124 nan 8.310 nan 0.000 0.584 306 H N 2.253 121.355 119.070 0.052 0.000 3.068 306 H HA 0.528 5.084 4.556 -0.000 0.000 0.297 306 H C 0.487 175.877 175.328 0.102 0.000 1.135 306 H CA 0.116 56.216 56.048 0.087 0.000 1.207 306 H CB -0.831 28.992 29.762 0.103 0.000 1.307 306 H HN 0.321 nan 8.280 nan 0.000 0.624 307 S N 0.829 116.609 115.700 0.132 0.000 2.600 307 S HA 0.498 4.968 4.470 -0.000 0.000 0.265 307 S C 0.278 174.904 174.600 0.045 0.000 1.325 307 S CA 0.032 58.271 58.200 0.065 0.000 1.002 307 S CB 0.420 63.627 63.200 0.012 0.000 0.921 307 S HN 0.614 nan 8.310 nan 0.000 0.554 308 S N 1.659 117.329 115.700 -0.049 0.000 2.633 308 S HA 0.421 4.891 4.470 -0.000 0.000 0.271 308 S C -2.736 171.696 174.600 -0.281 0.000 1.112 308 S CA -0.860 57.280 58.200 -0.100 0.000 0.828 308 S CB 1.137 64.335 63.200 -0.004 0.000 1.086 308 S HN 0.451 nan 8.310 nan 0.000 0.461 309 P HA -0.063 nan 4.420 nan 0.000 0.220 309 P C 1.051 178.077 177.300 -0.456 0.000 1.148 309 P CA 1.194 64.050 63.100 -0.408 0.000 0.803 309 P CB -0.299 31.180 31.700 -0.369 0.000 0.782 310 Y N -0.150 119.898 120.300 -0.419 0.000 2.181 310 Y HA -0.121 4.429 4.550 -0.000 0.000 0.288 310 Y C 2.828 178.146 175.900 -0.970 0.000 1.146 310 Y CA 0.298 57.990 58.100 -0.681 0.000 1.164 310 Y CB -1.007 36.822 38.460 -1.052 0.000 0.982 310 Y HN -0.140 nan 8.280 nan 0.000 0.515 311 L N -0.164 120.437 121.223 -1.037 0.000 2.027 311 L HA -0.218 4.122 4.340 -0.000 0.000 0.206 311 L C 2.098 178.770 176.870 -0.330 0.000 1.074 311 L CA 1.112 55.426 54.840 -0.877 0.000 0.745 311 L CB -0.338 41.432 42.059 -0.482 0.000 0.898 311 L HN 0.200 nan 8.230 nan 0.000 0.433 312 I N 0.596 120.994 120.570 -0.285 0.000 2.208 312 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 312 I C 2.851 178.840 176.117 -0.214 0.000 1.097 312 I CA 1.591 62.759 61.300 -0.219 0.000 1.363 312 I CB -1.932 35.906 38.000 -0.271 0.000 1.051 312 I HN 0.338 nan 8.210 nan 0.000 0.413 313 A N 0.264 122.948 122.820 -0.225 0.000 1.930 313 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 313 A C 2.342 179.915 177.584 -0.018 0.000 1.175 313 A CA 1.123 53.083 52.037 -0.128 0.000 0.627 313 A CB -1.006 18.026 19.000 0.053 0.000 0.815 313 A HN 0.358 nan 8.150 nan 0.000 0.443 314 F N 0.433 120.302 119.950 -0.135 0.000 2.102 314 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 314 F C 2.036 177.771 175.800 -0.108 0.000 1.105 314 F CA 1.672 59.641 58.000 -0.053 0.000 1.239 314 F CB -0.128 38.885 39.000 0.022 0.000 0.991 314 F HN 0.139 nan 8.300 nan 0.000 0.474 315 L N -0.708 120.576 121.223 0.102 0.000 2.012 315 L HA -0.277 4.062 4.340 -0.000 0.000 0.210 315 L C 2.333 179.052 176.870 -0.252 0.000 1.073 315 L CA 1.166 55.916 54.840 -0.150 0.000 0.748 315 L CB -1.026 40.951 42.059 -0.137 0.000 0.891 315 L HN 0.008 nan 8.230 nan 0.000 0.431 316 V N -0.168 119.706 119.914 -0.067 0.000 2.287 316 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 316 V C 2.144 178.246 176.094 0.014 0.000 1.053 316 V CA 2.050 64.371 62.300 0.034 0.000 1.027 316 V CB -0.568 31.245 31.823 -0.016 0.000 0.646 316 V HN 0.465 nan 8.190 nan 0.000 0.447 317 D N -0.272 120.099 120.400 -0.048 0.000 2.178 317 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 317 D C 2.082 178.328 176.300 -0.091 0.000 0.980 317 D CA 1.201 55.155 54.000 -0.077 0.000 0.842 317 D CB -0.095 40.597 40.800 -0.181 0.000 0.948 317 D HN 0.416 nan 8.370 nan 0.000 0.472 318 I N 0.009 120.502 120.570 -0.129 0.000 2.202 318 I HA -0.286 3.883 4.170 -0.000 0.000 0.242 318 I C 2.223 178.304 176.117 -0.060 0.000 1.091 318 I CA 1.015 62.254 61.300 -0.101 0.000 1.368 318 I CB -0.363 37.556 38.000 -0.136 0.000 1.058 318 I HN 0.037 nan 8.210 nan 0.000 0.410 319 Y N 0.707 121.012 120.300 0.008 0.000 2.165 319 Y HA -0.306 4.244 4.550 -0.000 0.000 0.286 319 Y C 2.731 178.593 175.900 -0.062 0.000 1.155 319 Y CA 1.316 59.400 58.100 -0.027 0.000 1.164 319 Y CB -0.241 38.199 38.460 -0.032 0.000 0.978 319 Y HN 0.238 nan 8.280 nan 0.000 0.513 320 E N 0.554 120.812 120.200 0.097 0.000 2.110 320 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 320 E C 1.632 178.229 176.600 -0.005 0.000 0.988 320 E CA 1.482 57.896 56.400 0.024 0.000 0.804 320 E CB -0.128 29.600 29.700 0.046 0.000 0.745 320 E HN 0.377 nan 8.360 nan 0.000 0.458 321 D N -0.215 120.189 120.400 0.006 0.000 2.144 321 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 321 D C 2.019 178.318 176.300 -0.002 0.000 0.984 321 D CA 1.176 55.178 54.000 0.003 0.000 0.834 321 D CB 0.020 40.822 40.800 0.005 0.000 0.955 321 D HN 0.229 nan 8.370 nan 0.000 0.465 322 M N -0.479 119.126 119.600 0.009 0.000 2.067 322 M HA -0.124 4.356 4.480 -0.000 0.000 0.260 322 M C 2.342 178.610 176.300 -0.052 0.000 1.069 322 M CA 1.081 56.384 55.300 0.004 0.000 1.117 322 M CB -0.355 32.279 32.600 0.056 0.000 1.334 322 M HN 0.080 nan 8.290 nan 0.000 0.407 323 L N -0.313 120.831 121.223 -0.132 0.000 2.129 323 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 323 L C 2.285 179.035 176.870 -0.199 0.000 1.087 323 L CA 1.132 55.781 54.840 -0.317 0.000 0.757 323 L CB -0.686 40.907 42.059 -0.776 0.000 0.896 323 L HN 0.299 nan 8.230 nan 0.000 0.434 324 E N 0.304 120.459 120.200 -0.076 0.000 2.150 324 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 324 E C 0.793 177.407 176.600 0.024 0.000 0.985 324 E CA 0.696 57.119 56.400 0.038 0.000 0.814 324 E CB 0.140 29.865 29.700 0.041 0.000 0.752 324 E HN 0.368 nan 8.360 nan 0.000 0.466 325 N N 0.865 119.564 118.700 -0.001 0.000 2.714 325 N HA 0.042 4.782 4.740 -0.000 0.000 0.298 325 N C -0.672 174.835 175.510 -0.004 0.000 1.298 325 N CA 0.690 53.740 53.050 -0.000 0.000 1.007 325 N CB 0.479 38.962 38.487 -0.006 0.000 1.318 325 N HN 0.189 nan 8.380 nan 0.000 0.516 326 Q N -0.451 119.350 119.800 0.001 0.000 2.402 326 Q HA -0.210 4.130 4.340 -0.000 0.000 0.370 326 Q C 0.875 176.869 176.000 -0.009 0.000 1.334 326 Q CA 1.073 56.876 55.803 0.000 0.000 1.151 326 Q CB -2.885 25.858 28.738 0.008 0.000 1.324 326 Q HN 0.725 nan 8.270 nan 0.000 0.332 327 C N -1.373 117.916 119.300 -0.018 0.000 2.480 327 C HA 0.873 5.333 4.460 -0.000 0.000 0.344 327 C C 0.840 175.822 174.990 -0.014 0.000 1.380 327 C CA -0.132 58.877 59.018 -0.014 0.000 2.386 327 C CB 0.761 28.494 27.740 -0.012 0.000 2.210 327 C HN 1.363 nan 8.230 nan 0.000 0.640 328 D N 0.561 120.954 120.400 -0.010 0.000 2.256 328 D HA 0.411 5.051 4.640 -0.000 0.000 0.250 328 D C 0.298 176.588 176.300 -0.018 0.000 1.093 328 D CA -0.268 53.725 54.000 -0.011 0.000 0.882 328 D CB 0.033 40.829 40.800 -0.007 0.000 1.185 328 D HN 0.830 nan 8.370 nan 0.000 0.437 329 N N 0.474 119.161 118.700 -0.021 0.000 2.815 329 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 329 N C 1.256 176.740 175.510 -0.044 0.000 1.110 329 N CA 0.875 53.906 53.050 -0.031 0.000 0.699 329 N CB -0.868 37.599 38.487 -0.034 0.000 1.040 329 N HN 0.807 nan 8.380 nan 0.000 0.555 330 K N 0.905 121.282 120.400 -0.038 0.000 2.052 330 K HA -0.306 4.014 4.320 -0.000 0.000 0.215 330 K C 2.038 178.605 176.600 -0.056 0.000 1.053 330 K CA 2.673 58.930 56.287 -0.049 0.000 0.934 330 K CB -0.005 32.480 32.500 -0.026 0.000 0.717 330 K HN 0.518 nan 8.250 nan 0.000 0.450 331 E N 0.877 121.054 120.200 -0.038 0.000 2.110 331 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 331 E C 1.570 178.132 176.600 -0.063 0.000 0.988 331 E CA 1.876 58.253 56.400 -0.039 0.000 0.804 331 E CB -0.828 28.856 29.700 -0.026 0.000 0.745 331 E HN 0.686 nan 8.360 nan 0.000 0.458 332 D N -0.756 119.602 120.400 -0.071 0.000 2.149 332 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 332 D C 1.811 178.019 176.300 -0.153 0.000 0.972 332 D CA 0.859 54.802 54.000 -0.094 0.000 0.835 332 D CB 0.033 40.787 40.800 -0.077 0.000 0.966 332 D HN 0.325 nan 8.370 nan 0.000 0.476 333 I N 0.617 121.091 120.570 -0.161 0.000 2.163 333 I HA -0.157 4.013 4.170 -0.000 0.000 0.240 333 I C 2.362 178.315 176.117 -0.272 0.000 1.081 333 I CA 0.641 61.788 61.300 -0.255 0.000 1.353 333 I CB -1.191 36.718 38.000 -0.151 0.000 1.054 333 I HN 0.230 nan 8.210 nan 0.000 0.407 334 L N 1.664 122.790 121.223 -0.162 0.000 2.089 334 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 334 L C 2.062 178.862 176.870 -0.117 0.000 1.079 334 L CA 1.927 56.699 54.840 -0.112 0.000 0.758 334 L CB -0.847 41.182 42.059 -0.049 0.000 0.891 334 L HN 0.270 nan 8.230 nan 0.000 0.433 335 N N -0.427 118.194 118.700 -0.131 0.000 2.331 335 N HA -0.125 4.615 4.740 -0.000 0.000 0.180 335 N C 1.712 177.126 175.510 -0.160 0.000 1.019 335 N CA 1.014 53.995 53.050 -0.116 0.000 0.881 335 N CB -0.094 38.337 38.487 -0.094 0.000 0.972 335 N HN 0.493 nan 8.380 nan 0.000 0.435 336 K N 0.923 121.156 120.400 -0.278 0.000 2.097 336 K HA 0.044 4.364 4.320 -0.000 0.000 0.205 336 K C 2.064 178.500 176.600 -0.273 0.000 1.050 336 K CA 1.008 57.072 56.287 -0.373 0.000 0.938 336 K CB 0.003 32.029 32.500 -0.790 0.000 0.718 336 K HN 0.081 nan 8.250 nan 0.000 0.442 337 A N 1.622 124.293 122.820 -0.248 0.000 1.841 337 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 337 A C 2.132 179.699 177.584 -0.028 0.000 1.195 337 A CA 1.161 53.191 52.037 -0.013 0.000 0.611 337 A CB -0.784 18.230 19.000 0.023 0.000 0.835 337 A HN 0.139 nan 8.150 nan 0.000 0.443 338 L N -0.543 120.651 121.223 -0.049 0.000 2.081 338 L HA -0.250 4.089 4.340 -0.000 0.000 0.212 338 L C 3.149 179.991 176.870 -0.047 0.000 1.080 338 L CA 1.901 56.718 54.840 -0.039 0.000 0.754 338 L CB -1.047 40.990 42.059 -0.037 0.000 0.893 338 L HN 0.652 nan 8.230 nan 0.000 0.433 339 E N 0.660 120.825 120.200 -0.060 0.000 2.077 339 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 339 E C 2.053 178.615 176.600 -0.063 0.000 0.989 339 E CA 1.589 57.955 56.400 -0.057 0.000 0.800 339 E CB -0.820 28.844 29.700 -0.061 0.000 0.746 339 E HN 0.535 nan 8.360 nan 0.000 0.452 340 L N -0.336 120.849 121.223 -0.063 0.000 2.072 340 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 340 L C 2.890 179.644 176.870 -0.194 0.000 1.079 340 L CA 1.122 55.900 54.840 -0.103 0.000 0.752 340 L CB -0.416 41.611 42.059 -0.054 0.000 0.906 340 L HN 0.443 nan 8.230 nan 0.000 0.436 341 C N -0.056 119.148 119.300 -0.159 0.000 2.401 341 C HA -0.193 4.267 4.460 -0.000 0.000 0.276 341 C C 2.800 177.720 174.990 -0.117 0.000 1.233 341 C CA 1.139 60.054 59.018 -0.172 0.000 1.753 341 C CB -0.610 27.117 27.740 -0.022 0.000 2.029 341 C HN 0.508 nan 8.230 nan 0.000 0.478 342 E N 0.822 120.982 120.200 -0.067 0.000 2.150 342 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 342 E C 1.834 178.398 176.600 -0.059 0.000 0.985 342 E CA 1.062 57.441 56.400 -0.034 0.000 0.814 342 E CB -0.359 29.327 29.700 -0.024 0.000 0.752 342 E HN 0.618 nan 8.360 nan 0.000 0.466 343 I N -0.083 120.427 120.570 -0.100 0.000 2.315 343 I HA -0.241 3.928 4.170 -0.000 0.000 0.248 343 I C 2.159 178.191 176.117 -0.141 0.000 1.117 343 I CA 0.657 61.894 61.300 -0.104 0.000 1.404 343 I CB -0.209 37.724 38.000 -0.111 0.000 1.071 343 I HN 0.147 nan 8.210 nan 0.000 0.419 344 L N 0.605 121.673 121.223 -0.258 0.000 1.994 344 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 344 L C 2.897 179.710 176.870 -0.095 0.000 1.071 344 L CA 1.541 56.160 54.840 -0.369 0.000 0.745 344 L CB -0.667 40.749 42.059 -1.072 0.000 0.892 344 L HN 0.218 nan 8.230 nan 0.000 0.431 345 A N -0.228 122.601 122.820 0.015 0.000 1.908 345 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 345 A C 2.481 180.119 177.584 0.090 0.000 1.181 345 A CA 2.079 54.219 52.037 0.172 0.000 0.627 345 A CB -0.426 18.683 19.000 0.181 0.000 0.818 345 A HN 0.256 nan 8.150 nan 0.000 0.445 346 K N -0.862 119.557 120.400 0.032 0.000 2.116 346 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 346 K C 1.671 178.276 176.600 0.008 0.000 1.052 346 K CA 1.610 57.908 56.287 0.018 0.000 0.952 346 K CB -0.249 32.252 32.500 0.002 0.000 0.729 346 K HN 0.995 nan 8.250 nan 0.000 0.446 347 E N -2.010 118.185 120.200 -0.010 0.000 2.617 347 E HA 0.191 4.541 4.350 -0.000 0.000 0.208 347 E C 1.547 178.130 176.600 -0.027 0.000 0.888 347 E CA -0.275 56.115 56.400 -0.016 0.000 1.485 347 E CB 0.226 29.911 29.700 -0.024 0.000 1.482 347 E HN -0.010 nan 8.360 nan 0.000 0.813 348 K N 0.393 120.762 120.400 -0.050 0.000 2.202 348 K HA 0.052 4.372 4.320 -0.000 0.000 0.201 348 K C 0.152 176.728 176.600 -0.041 0.000 1.051 348 K CA 1.026 57.270 56.287 -0.071 0.000 0.977 348 K CB 0.355 32.778 32.500 -0.129 0.000 0.792 348 K HN -0.003 nan 8.250 nan 0.000 0.469 349 D N 0.676 121.087 120.400 0.018 0.000 2.997 349 D HA 0.018 4.658 4.640 -0.000 0.000 0.362 349 D C 0.859 177.283 176.300 0.207 0.000 1.298 349 D CA 0.018 54.099 54.000 0.136 0.000 0.756 349 D CB 0.342 41.322 40.800 0.300 0.000 1.216 349 D HN 0.082 nan 8.370 nan 0.000 0.496 350 T N -1.486 113.138 114.554 0.117 0.000 2.685 350 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 350 T C 2.087 176.853 174.700 0.110 0.000 1.034 350 T CA 0.847 63.013 62.100 0.110 0.000 1.149 350 T CB -0.403 68.501 68.868 0.060 0.000 0.860 350 T HN 0.411 nan 8.240 nan 0.000 0.449 351 I N 0.471 121.094 120.570 0.088 0.000 2.530 351 I HA -0.102 4.068 4.170 -0.000 0.000 0.257 351 I C 2.304 178.456 176.117 0.059 0.000 1.179 351 I CA 1.224 62.560 61.300 0.060 0.000 1.440 351 I CB -0.050 37.975 38.000 0.042 0.000 1.087 351 I HN 0.170 nan 8.210 nan 0.000 0.440 352 R N 0.336 120.900 120.500 0.106 0.000 2.507 352 R HA 0.031 4.371 4.340 -0.000 0.000 0.298 352 R C 1.886 178.277 176.300 0.152 0.000 0.999 352 R CA -0.089 56.044 56.100 0.054 0.000 1.082 352 R CB 0.151 30.402 30.300 -0.082 0.000 1.246 352 R HN 0.353 nan 8.270 nan 0.000 0.553 353 K N 1.381 121.897 120.400 0.192 0.000 2.077 353 K HA -0.259 4.061 4.320 -0.000 0.000 0.213 353 K C 0.857 177.560 176.600 0.171 0.000 1.051 353 K CA 2.029 58.440 56.287 0.207 0.000 0.929 353 K CB -0.040 32.537 32.500 0.129 0.000 0.715 353 K HN 0.228 nan 8.250 nan 0.000 0.451 354 E N -0.607 119.660 120.200 0.112 0.000 2.204 354 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 354 E C 1.931 178.599 176.600 0.114 0.000 0.989 354 E CA 1.053 57.508 56.400 0.092 0.000 0.824 354 E CB -0.226 29.503 29.700 0.047 0.000 0.756 354 E HN 0.462 nan 8.360 nan 0.000 0.477 355 Y N -0.062 120.212 120.300 -0.043 0.000 2.184 355 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 355 Y C 1.639 177.538 175.900 -0.002 0.000 1.129 355 Y CA 1.396 59.435 58.100 -0.100 0.000 1.144 355 Y CB -0.491 37.745 38.460 -0.372 0.000 0.995 355 Y HN 0.030 nan 8.280 nan 0.000 0.513 356 W N 0.606 121.906 121.300 0.000 0.000 2.358 356 W HA -0.156 4.504 4.660 -0.000 0.000 0.303 356 W C 2.539 178.993 176.519 -0.109 0.000 1.208 356 W CA 1.147 58.429 57.345 -0.105 0.000 1.274 356 W CB -0.217 29.256 29.460 0.022 0.000 1.138 356 W HN -0.109 nan 8.180 nan 0.000 0.515 357 R N -0.886 119.731 120.500 0.195 0.000 2.148 357 R HA -0.189 4.151 4.340 -0.000 0.000 0.227 357 R C 2.062 178.404 176.300 0.070 0.000 1.103 357 R CA 1.563 57.731 56.100 0.112 0.000 0.983 357 R CB -0.751 29.611 30.300 0.103 0.000 0.874 357 R HN 0.301 nan 8.270 nan 0.000 0.451 358 Y N 0.939 121.190 120.300 -0.081 0.000 2.242 358 Y HA -0.141 4.409 4.550 -0.000 0.000 0.291 358 Y C 1.773 177.581 175.900 -0.152 0.000 1.137 358 Y CA 1.085 59.113 58.100 -0.120 0.000 1.181 358 Y CB 0.001 38.368 38.460 -0.154 0.000 0.989 358 Y HN -0.115 nan 8.280 nan 0.000 0.527 359 I N 0.566 120.874 120.570 -0.437 0.000 2.202 359 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 359 I C 2.676 178.665 176.117 -0.213 0.000 1.091 359 I CA 1.463 62.497 61.300 -0.444 0.000 1.368 359 I CB -1.920 35.946 38.000 -0.223 0.000 1.058 359 I HN 0.412 nan 8.210 nan 0.000 0.410 360 G N 1.121 109.873 108.800 -0.081 0.000 2.491 360 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 360 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 360 G C 1.847 176.707 174.900 -0.066 0.000 1.180 360 G CA 0.514 45.591 45.100 -0.039 0.000 0.774 360 G HN 0.311 nan 8.290 nan 0.000 0.562 361 R N 0.335 120.788 120.500 -0.079 0.000 2.103 361 R HA -0.077 4.263 4.340 -0.000 0.000 0.242 361 R C 2.975 179.207 176.300 -0.114 0.000 1.142 361 R CA 1.530 57.587 56.100 -0.071 0.000 0.960 361 R CB -0.520 29.757 30.300 -0.038 0.000 0.858 361 R HN 0.337 nan 8.270 nan 0.000 0.439 362 S N 1.212 116.782 115.700 -0.218 0.000 2.382 362 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 362 S C 2.009 176.527 174.600 -0.137 0.000 1.027 362 S CA 0.965 59.027 58.200 -0.229 0.000 0.991 362 S CB -0.139 62.822 63.200 -0.399 0.000 0.823 362 S HN 0.220 nan 8.310 nan 0.000 0.469 363 L N 1.174 122.350 121.223 -0.079 0.000 2.027 363 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 363 L C 3.005 179.900 176.870 0.041 0.000 1.074 363 L CA 1.053 55.916 54.840 0.039 0.000 0.745 363 L CB -0.912 41.187 42.059 0.068 0.000 0.898 363 L HN 0.265 nan 8.230 nan 0.000 0.433 364 Q N -0.130 119.668 119.800 -0.003 0.000 2.030 364 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 364 Q C 2.439 178.418 176.000 -0.034 0.000 0.986 364 Q CA 1.684 57.484 55.803 -0.005 0.000 0.843 364 Q CB -0.868 27.861 28.738 -0.015 0.000 0.904 364 Q HN 0.834 nan 8.270 nan 0.000 0.420 365 S N -0.378 115.285 115.700 -0.062 0.000 2.595 365 S HA -0.016 4.454 4.470 -0.000 0.000 0.235 365 S C 1.530 176.054 174.600 -0.128 0.000 0.974 365 S CA 1.324 59.479 58.200 -0.075 0.000 0.942 365 S CB -0.018 63.142 63.200 -0.065 0.000 0.766 365 S HN 0.297 nan 8.310 nan 0.000 0.536 366 K N 0.900 121.173 120.400 -0.212 0.000 2.399 366 K HA 0.232 4.552 4.320 -0.000 0.000 0.196 366 K C -0.484 175.749 176.600 -0.610 0.000 1.103 366 K CA 0.299 56.328 56.287 -0.429 0.000 0.986 366 K CB 0.296 32.450 32.500 -0.577 0.000 0.952 366 K HN 0.588 nan 8.250 nan 0.000 0.541 367 H N -0.699 118.356 119.070 -0.025 0.000 2.429 367 H HA 0.505 5.061 4.556 -0.000 0.000 0.231 367 H C -1.181 174.133 175.328 -0.023 0.000 1.416 367 H CA -0.503 55.532 56.048 -0.021 0.000 1.443 367 H CB 1.142 30.892 29.762 -0.021 0.000 1.591 367 H HN -0.073 nan 8.280 nan 0.000 0.507 368 S N 0.000 115.728 115.700 0.047 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.215 58.200 0.024 0.000 1.107 368 S CB 0.000 63.204 63.200 0.007 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517