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 1n4s_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 0.000 175.810 175.800 0.017 0.000 0.967 55 F CA 0.000 58.006 58.000 0.010 0.000 1.383 55 F CB 0.000 39.004 39.000 0.006 0.000 1.145 56 L N 2.216 123.595 121.223 0.260 0.000 2.433 56 L HA 0.435 4.775 4.340 -0.000 0.000 0.284 56 L C 0.479 177.471 176.870 0.203 0.000 1.120 56 L CA 0.134 55.065 54.840 0.152 0.000 0.879 56 L CB 0.013 42.094 42.059 0.036 0.000 1.232 56 L HN 0.307 nan 8.230 nan 0.000 0.454 57 S N 3.601 119.399 115.700 0.164 0.000 2.573 57 S HA 0.077 4.547 4.470 -0.000 0.000 0.277 57 S C 1.431 176.100 174.600 0.114 0.000 1.346 57 S CA -0.275 57.995 58.200 0.117 0.000 1.034 57 S CB 0.437 63.676 63.200 0.066 0.000 0.879 57 S HN 0.725 nan 8.310 nan 0.000 0.528 58 L N 1.984 123.161 121.223 -0.076 0.000 2.456 58 L HA -0.002 4.338 4.340 -0.000 0.000 0.224 58 L C 1.273 177.891 176.870 -0.421 0.000 1.148 58 L CA 1.091 55.653 54.840 -0.464 0.000 0.825 58 L CB -0.189 41.654 42.059 -0.361 0.000 0.937 58 L HN 0.776 nan 8.230 nan 0.000 0.450 59 D N -2.482 117.825 120.400 -0.156 0.000 2.535 59 D HA 0.007 4.647 4.640 -0.000 0.000 0.229 59 D C 0.589 176.883 176.300 -0.009 0.000 1.238 59 D CA -0.049 53.899 54.000 -0.088 0.000 0.824 59 D CB 0.286 41.052 40.800 -0.056 0.000 1.045 59 D HN -0.039 nan 8.370 nan 0.000 0.500 60 S N 1.407 117.131 115.700 0.040 0.000 2.564 60 S HA 0.199 4.669 4.470 -0.000 0.000 0.278 60 S C -1.412 173.238 174.600 0.083 0.000 1.333 60 S CA -0.850 57.393 58.200 0.072 0.000 1.048 60 S CB 1.586 64.848 63.200 0.104 0.000 0.900 60 S HN -0.196 nan 8.310 nan 0.000 0.505 61 P HA -0.069 nan 4.420 nan 0.000 0.217 61 P C 0.967 178.299 177.300 0.055 0.000 1.148 61 P CA 1.289 64.416 63.100 0.046 0.000 0.828 61 P CB -0.141 31.575 31.700 0.028 0.000 0.783 62 T N -5.468 109.117 114.554 0.051 0.000 3.278 62 T HA 0.066 4.416 4.350 -0.000 0.000 0.251 62 T C 0.183 174.897 174.700 0.023 0.000 1.039 62 T CA -0.580 61.534 62.100 0.023 0.000 0.935 62 T CB -1.287 67.577 68.868 -0.007 0.000 1.034 62 T HN -0.017 nan 8.240 nan 0.000 0.575 63 Y N 1.873 122.152 120.300 -0.036 0.000 2.511 63 Y HA 0.436 4.986 4.550 -0.000 0.000 0.332 63 Y C -0.579 175.281 175.900 -0.067 0.000 1.177 63 Y CA -0.457 57.612 58.100 -0.052 0.000 1.422 63 Y CB 0.578 39.018 38.460 -0.033 0.000 1.271 63 Y HN 0.064 nan 8.280 nan 0.000 0.550 64 V N 7.593 127.003 119.914 -0.840 0.000 2.588 64 V HA 0.254 4.374 4.120 -0.000 0.000 0.304 64 V C -0.168 175.459 176.094 -0.778 0.000 1.042 64 V CA -1.306 60.650 62.300 -0.573 0.000 0.877 64 V CB 1.563 33.158 31.823 -0.381 0.000 0.996 64 V HN 0.727 nan 8.190 nan 0.000 0.425 65 L N 3.103 124.119 121.223 -0.346 0.000 2.492 65 L HA 0.074 4.413 4.340 -0.000 0.000 0.280 65 L C 1.146 177.811 176.870 -0.341 0.000 1.240 65 L CA 0.324 55.054 54.840 -0.184 0.000 0.831 65 L CB 0.103 42.163 42.059 0.002 0.000 1.100 65 L HN 0.691 nan 8.230 nan 0.000 0.505 66 Y N 0.755 120.785 120.300 -0.451 0.000 2.352 66 Y HA -0.186 4.364 4.550 -0.000 0.000 0.292 66 Y C 2.468 177.975 175.900 -0.654 0.000 1.136 66 Y CA 1.156 58.789 58.100 -0.777 0.000 1.227 66 Y CB -0.170 37.476 38.460 -1.355 0.000 0.991 66 Y HN 0.557 nan 8.280 nan 0.000 0.545 67 R N -0.206 120.171 120.500 -0.204 0.000 2.237 67 R HA -0.088 4.252 4.340 -0.000 0.000 0.219 67 R C 0.212 176.523 176.300 0.018 0.000 1.080 67 R CA 1.809 57.939 56.100 0.051 0.000 0.995 67 R CB -0.231 30.171 30.300 0.170 0.000 0.875 67 R HN 0.147 nan 8.270 nan 0.000 0.462 68 D N 0.399 120.760 120.400 -0.065 0.000 2.402 68 D HA 0.103 4.743 4.640 -0.000 0.000 0.216 68 D C -0.285 175.965 176.300 -0.082 0.000 1.128 68 D CA 0.023 53.989 54.000 -0.056 0.000 0.833 68 D CB 0.388 41.148 40.800 -0.068 0.000 0.971 68 D HN 0.198 nan 8.370 nan 0.000 0.503 69 R N 0.420 120.866 120.500 -0.091 0.000 2.312 69 R HA 0.541 4.881 4.340 -0.000 0.000 0.311 69 R C 0.977 177.301 176.300 0.040 0.000 1.004 69 R CA -0.338 55.731 56.100 -0.053 0.000 0.902 69 R CB 1.668 31.933 30.300 -0.058 0.000 1.073 69 R HN -0.119 nan 8.270 nan 0.000 0.457 70 A N 3.243 126.063 122.820 0.000 0.000 1.933 70 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 70 A C 1.416 178.994 177.584 -0.011 0.000 1.175 70 A CA 1.413 53.450 52.037 -0.001 0.000 0.628 70 A CB -0.187 18.795 19.000 -0.029 0.000 0.814 70 A HN 0.790 nan 8.150 nan 0.000 0.444 71 E N -1.518 118.650 120.200 -0.053 0.000 2.401 71 E HA -0.173 4.176 4.350 -0.000 0.000 0.199 71 E C 0.725 177.128 176.600 -0.328 0.000 1.023 71 E CA 0.957 57.233 56.400 -0.207 0.000 0.859 71 E CB -0.305 29.214 29.700 -0.302 0.000 0.780 71 E HN 0.904 nan 8.360 nan 0.000 0.523 72 W N -0.408 120.884 121.300 -0.013 0.000 2.991 72 W HA 0.533 5.193 4.660 -0.000 0.000 0.391 72 W C 1.657 178.242 176.519 0.109 0.000 1.054 72 W CA -0.108 57.269 57.345 0.054 0.000 1.856 72 W CB 0.252 29.703 29.460 -0.014 0.000 1.132 72 W HN 0.059 nan 8.180 nan 0.000 0.601 73 A N 1.043 123.984 122.820 0.202 0.000 1.972 73 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 73 A C 1.908 179.580 177.584 0.146 0.000 1.169 73 A CA 2.170 54.304 52.037 0.161 0.000 0.635 73 A CB -0.576 18.474 19.000 0.083 0.000 0.810 73 A HN 0.368 nan 8.150 nan 0.000 0.446 74 D N -0.676 119.791 120.400 0.111 0.000 2.312 74 D HA -0.037 4.603 4.640 -0.000 0.000 0.211 74 D C 0.546 176.915 176.300 0.115 0.000 0.964 74 D CA 0.291 54.340 54.000 0.081 0.000 0.877 74 D CB -0.233 40.586 40.800 0.032 0.000 0.924 74 D HN 0.274 nan 8.370 nan 0.000 0.515 75 I N 1.882 122.581 120.570 0.214 0.000 2.396 75 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 75 I C 0.044 176.248 176.117 0.146 0.000 0.999 75 I CA -0.539 60.898 61.300 0.228 0.000 1.310 75 I CB 1.312 39.583 38.000 0.452 0.000 1.404 75 I HN -0.186 nan 8.210 nan 0.000 0.496 76 D N 8.347 128.756 120.400 0.016 0.000 2.359 76 D HA 0.255 4.895 4.640 -0.000 0.000 0.230 76 D C -2.047 174.111 176.300 -0.236 0.000 1.118 76 D CA -1.012 52.944 54.000 -0.074 0.000 0.844 76 D CB 1.393 42.167 40.800 -0.043 0.000 1.059 76 D HN 0.260 nan 8.370 nan 0.000 0.493 77 P HA -0.021 nan 4.420 nan 0.000 0.266 77 P C -0.347 176.767 177.300 -0.311 0.000 1.195 77 P CA -0.215 62.479 63.100 -0.678 0.000 0.768 77 P CB 1.035 32.222 31.700 -0.855 0.000 0.838 78 V N 5.638 125.400 119.914 -0.253 0.000 2.370 78 V HA 0.332 4.452 4.120 -0.000 0.000 0.283 78 V C -1.741 174.298 176.094 -0.092 0.000 1.023 78 V CA -1.844 60.373 62.300 -0.139 0.000 0.857 78 V CB 1.426 33.176 31.823 -0.121 0.000 0.985 78 V HN 0.611 nan 8.190 nan 0.000 0.443 79 P HA 0.274 nan 4.420 nan 0.000 0.282 79 P C -1.210 176.092 177.300 0.003 0.000 1.259 79 P CA -0.714 62.377 63.100 -0.015 0.000 0.826 79 P CB 1.422 33.118 31.700 -0.007 0.000 1.064 80 Q N 2.234 122.050 119.800 0.026 0.000 2.267 80 Q HA 0.268 4.608 4.340 -0.000 0.000 0.255 80 Q C -0.860 175.159 176.000 0.033 0.000 0.923 80 Q CA -0.442 55.381 55.803 0.033 0.000 0.925 80 Q CB 0.183 28.951 28.738 0.051 0.000 1.195 80 Q HN 0.418 nan 8.270 nan 0.000 0.417 81 N N 2.153 120.868 118.700 0.024 0.000 2.540 81 N HA 0.192 4.932 4.740 -0.000 0.000 0.275 81 N C -1.178 174.343 175.510 0.019 0.000 1.053 81 N CA -0.671 52.391 53.050 0.021 0.000 0.876 81 N CB 1.511 40.005 38.487 0.013 0.000 1.284 81 N HN 0.441 nan 8.380 nan 0.000 0.518 82 D N 1.815 122.227 120.400 0.020 0.000 2.319 82 D HA 0.153 4.793 4.640 -0.000 0.000 0.230 82 D C 0.877 177.183 176.300 0.010 0.000 1.094 82 D CA 0.612 54.621 54.000 0.015 0.000 0.856 82 D CB -0.100 40.709 40.800 0.014 0.000 0.915 82 D HN 0.856 nan 8.370 nan 0.000 0.517 83 G N 2.509 111.314 108.800 0.009 0.000 2.741 83 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.222 83 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.222 83 G C -1.367 173.535 174.900 0.004 0.000 1.364 83 G CA -0.267 44.837 45.100 0.007 0.000 0.866 83 G HN 0.020 nan 8.290 nan 0.000 0.555 84 P HA 0.040 nan 4.420 nan 0.000 0.215 84 P C 0.785 178.085 177.300 -0.001 0.000 1.153 84 P CA 1.730 64.831 63.100 0.001 0.000 0.853 84 P CB 0.018 31.719 31.700 0.001 0.000 0.788 85 S N 1.808 117.508 115.700 -0.001 0.000 2.406 85 S HA 0.333 4.803 4.470 -0.000 0.000 0.224 85 S C -2.306 172.291 174.600 -0.004 0.000 1.426 85 S CA -0.915 57.282 58.200 -0.004 0.000 1.179 85 S CB 0.892 64.089 63.200 -0.004 0.000 1.042 85 S HN 0.194 nan 8.310 nan 0.000 0.479 86 P HA 0.288 nan 4.420 nan 0.000 0.276 86 P C -0.764 176.528 177.300 -0.014 0.000 1.230 86 P CA -0.296 62.799 63.100 -0.008 0.000 0.776 86 P CB 0.890 32.584 31.700 -0.010 0.000 0.888 87 V N 3.346 123.253 119.914 -0.012 0.000 2.483 87 V HA 0.100 4.220 4.120 -0.000 0.000 0.295 87 V C 0.724 176.804 176.094 -0.022 0.000 1.035 87 V CA -0.793 61.498 62.300 -0.015 0.000 0.896 87 V CB 1.540 33.358 31.823 -0.009 0.000 0.986 87 V HN 0.471 nan 8.190 nan 0.000 0.447 88 V N 2.717 122.613 119.914 -0.030 0.000 5.691 88 V HA -0.230 3.890 4.120 -0.000 0.000 0.288 88 V C 0.534 176.593 176.094 -0.057 0.000 0.615 88 V CA 1.018 63.294 62.300 -0.040 0.000 0.619 88 V CB -1.748 30.058 31.823 -0.028 0.000 0.296 88 V HN 1.066 nan 8.190 nan 0.000 0.834 89 Q N 0.748 120.507 119.800 -0.068 0.000 2.286 89 Q HA 0.595 4.935 4.340 -0.000 0.000 0.257 89 Q C -0.161 175.738 176.000 -0.169 0.000 0.941 89 Q CA -0.457 55.290 55.803 -0.094 0.000 0.912 89 Q CB 1.026 29.721 28.738 -0.071 0.000 1.192 89 Q HN 0.755 nan 8.270 nan 0.000 0.410 90 I N 5.130 125.536 120.570 -0.273 0.000 2.359 90 I HA 0.230 4.400 4.170 -0.000 0.000 0.294 90 I C -0.075 175.627 176.117 -0.692 0.000 0.987 90 I CA -1.123 59.885 61.300 -0.487 0.000 1.225 90 I CB 1.148 38.770 38.000 -0.630 0.000 1.366 90 I HN 0.572 nan 8.210 nan 0.000 0.466 91 I N 4.231 124.480 120.570 -0.535 0.000 2.441 91 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 91 I C -1.070 174.715 176.117 -0.552 0.000 1.049 91 I CA 0.081 61.133 61.300 -0.413 0.000 1.381 91 I CB -0.007 37.869 38.000 -0.207 0.000 1.409 91 I HN 0.288 nan 8.210 nan 0.000 0.523 92 Y N 3.537 123.750 120.300 -0.146 0.000 2.409 92 Y HA 0.567 5.117 4.550 -0.000 0.000 0.339 92 Y C 0.926 176.805 175.900 -0.035 0.000 1.033 92 Y CA -0.871 57.124 58.100 -0.176 0.000 1.094 92 Y CB 1.967 40.331 38.460 -0.160 0.000 1.210 92 Y HN 0.830 nan 8.280 nan 0.000 0.456 93 S N 0.855 116.675 115.700 0.200 0.000 2.600 93 S HA 0.070 4.540 4.470 -0.000 0.000 0.265 93 S C 0.927 175.650 174.600 0.206 0.000 1.325 93 S CA -0.692 57.608 58.200 0.167 0.000 1.002 93 S CB 1.017 64.312 63.200 0.159 0.000 0.921 93 S HN 0.741 nan 8.310 nan 0.000 0.554 94 E N 1.135 121.426 120.200 0.152 0.000 2.070 94 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 94 E C 1.878 178.582 176.600 0.175 0.000 1.004 94 E CA 1.394 57.883 56.400 0.148 0.000 0.805 94 E CB -0.384 29.386 29.700 0.115 0.000 0.744 94 E HN 0.765 nan 8.360 nan 0.000 0.451 95 K N -0.287 120.216 120.400 0.171 0.000 2.032 95 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 95 K C 2.226 178.925 176.600 0.165 0.000 1.048 95 K CA 1.256 57.642 56.287 0.165 0.000 0.927 95 K CB -0.311 32.239 32.500 0.083 0.000 0.712 95 K HN 0.032 nan 8.250 nan 0.000 0.441 96 F N 1.374 121.363 119.950 0.065 0.000 2.075 96 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 96 F C 2.665 178.480 175.800 0.025 0.000 1.113 96 F CA 1.549 59.579 58.000 0.051 0.000 1.218 96 F CB -0.078 38.970 39.000 0.079 0.000 0.984 96 F HN -0.024 nan 8.300 nan 0.000 0.472 97 R N 0.260 120.972 120.500 0.353 0.000 2.120 97 R HA -0.211 4.129 4.340 -0.000 0.000 0.234 97 R C 1.875 178.268 176.300 0.155 0.000 1.123 97 R CA 2.036 58.266 56.100 0.216 0.000 0.975 97 R CB -0.660 29.757 30.300 0.195 0.000 0.866 97 R HN 0.401 nan 8.270 nan 0.000 0.446 98 D N -0.524 119.967 120.400 0.150 0.000 2.097 98 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 98 D C 1.867 178.198 176.300 0.051 0.000 0.989 98 D CA 1.403 55.494 54.000 0.151 0.000 0.827 98 D CB 0.123 41.024 40.800 0.168 0.000 0.966 98 D HN 0.045 nan 8.370 nan 0.000 0.456 99 V N -0.203 119.651 119.914 -0.100 0.000 2.287 99 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 99 V C 1.994 177.811 176.094 -0.461 0.000 1.053 99 V CA 1.682 63.720 62.300 -0.437 0.000 1.027 99 V CB -0.770 30.750 31.823 -0.506 0.000 0.646 99 V HN 0.329 nan 8.190 nan 0.000 0.447 100 Y N 0.007 120.175 120.300 -0.221 0.000 2.439 100 Y HA -0.115 4.435 4.550 -0.000 0.000 0.292 100 Y C 2.447 178.323 175.900 -0.039 0.000 1.130 100 Y CA 1.237 59.263 58.100 -0.122 0.000 1.254 100 Y CB -0.209 38.155 38.460 -0.161 0.000 1.000 100 Y HN 0.307 nan 8.280 nan 0.000 0.554 101 D N -1.212 119.219 120.400 0.051 0.000 2.178 101 D HA -0.180 4.460 4.640 -0.000 0.000 0.202 101 D C 1.433 177.622 176.300 -0.185 0.000 0.974 101 D CA 1.396 55.374 54.000 -0.038 0.000 0.841 101 D CB -0.138 40.640 40.800 -0.037 0.000 0.953 101 D HN 0.380 nan 8.370 nan 0.000 0.478 102 Y N -0.653 119.517 120.300 -0.216 0.000 2.420 102 Y HA -0.028 4.521 4.550 -0.000 0.000 0.292 102 Y C 1.952 177.681 175.900 -0.284 0.000 1.119 102 Y CA 0.111 58.036 58.100 -0.291 0.000 1.229 102 Y CB -0.260 37.860 38.460 -0.567 0.000 1.026 102 Y HN -0.100 nan 8.280 nan 0.000 0.554 103 F N 1.117 120.881 119.950 -0.310 0.000 2.134 103 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 103 F C 2.156 177.818 175.800 -0.231 0.000 1.097 103 F CA 1.494 59.297 58.000 -0.330 0.000 1.264 103 F CB -0.265 38.433 39.000 -0.503 0.000 1.001 103 F HN -0.171 nan 8.300 nan 0.000 0.479 104 R N 0.278 120.651 120.500 -0.211 0.000 2.091 104 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 104 R C 2.471 178.591 176.300 -0.299 0.000 1.136 104 R CA 1.271 57.220 56.100 -0.251 0.000 0.959 104 R CB -0.996 29.255 30.300 -0.083 0.000 0.856 104 R HN 0.403 nan 8.270 nan 0.000 0.437 105 A N 0.845 123.521 122.820 -0.242 0.000 1.858 105 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 105 A C 2.405 179.887 177.584 -0.169 0.000 1.190 105 A CA 1.497 53.425 52.037 -0.183 0.000 0.617 105 A CB -0.662 18.235 19.000 -0.172 0.000 0.827 105 A HN 0.119 nan 8.150 nan 0.000 0.443 106 V N 0.023 119.826 119.914 -0.185 0.000 2.343 106 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 106 V C 2.549 178.403 176.094 -0.399 0.000 1.051 106 V CA 1.840 64.049 62.300 -0.151 0.000 1.036 106 V CB -0.643 31.164 31.823 -0.027 0.000 0.654 106 V HN 0.556 nan 8.190 nan 0.000 0.451 107 L N -0.467 120.298 121.223 -0.763 0.000 1.994 107 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 107 L C 2.689 179.313 176.870 -0.410 0.000 1.071 107 L CA 2.216 56.532 54.840 -0.874 0.000 0.745 107 L CB -0.561 40.919 42.059 -0.965 0.000 0.892 107 L HN 0.420 nan 8.230 nan 0.000 0.431 108 Q N 0.152 119.774 119.800 -0.297 0.000 2.197 108 Q HA -0.228 4.112 4.340 -0.000 0.000 0.207 108 Q C 1.756 177.695 176.000 -0.101 0.000 0.984 108 Q CA 1.609 57.316 55.803 -0.160 0.000 0.869 108 Q CB 0.127 28.788 28.738 -0.129 0.000 0.906 108 Q HN 0.431 nan 8.270 nan 0.000 0.426 109 R N -0.115 120.326 120.500 -0.098 0.000 2.362 109 R HA 0.043 4.383 4.340 -0.000 0.000 0.227 109 R C -0.143 176.159 176.300 0.003 0.000 0.905 109 R CA 0.459 56.539 56.100 -0.034 0.000 1.067 109 R CB 0.331 30.622 30.300 -0.014 0.000 1.078 109 R HN 0.177 nan 8.270 nan 0.000 0.516 110 D N 2.967 123.360 120.400 -0.012 0.000 2.686 110 D HA -0.206 4.434 4.640 -0.000 0.000 0.235 110 D C -0.451 175.960 176.300 0.184 0.000 1.160 110 D CA 0.799 54.868 54.000 0.116 0.000 0.645 110 D CB -0.822 40.044 40.800 0.109 0.000 1.039 110 D HN 0.438 nan 8.370 nan 0.000 0.423 111 E N 0.718 121.032 120.200 0.189 0.000 2.220 111 E HA 0.012 4.362 4.350 -0.000 0.000 0.272 111 E C 0.132 176.866 176.600 0.225 0.000 1.099 111 E CA -0.408 56.096 56.400 0.174 0.000 0.907 111 E CB 0.413 30.200 29.700 0.145 0.000 1.022 111 E HN 0.069 nan 8.360 nan 0.000 0.428 112 R N 3.382 123.946 120.500 0.106 0.000 4.496 112 R HA 0.111 4.451 4.340 -0.000 0.000 0.211 112 R C -0.246 176.056 176.300 0.003 0.000 1.738 112 R CA -0.120 55.990 56.100 0.018 0.000 1.528 112 R CB -0.569 29.717 30.300 -0.023 0.000 1.414 112 R HN 0.437 nan 8.270 nan 0.000 0.812 113 S N -1.329 114.400 115.700 0.048 0.000 2.718 113 S HA 0.338 4.807 4.470 -0.000 0.000 0.300 113 S C 0.885 175.519 174.600 0.056 0.000 1.117 113 S CA -0.861 57.354 58.200 0.025 0.000 1.002 113 S CB 2.361 65.566 63.200 0.009 0.000 1.092 113 S HN 0.141 nan 8.310 nan 0.000 0.542 114 E N 0.953 121.172 120.200 0.031 0.000 2.152 114 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 114 E C 2.205 178.910 176.600 0.175 0.000 0.983 114 E CA 0.909 57.359 56.400 0.083 0.000 0.818 114 E CB -0.174 29.546 29.700 0.033 0.000 0.758 114 E HN 0.812 nan 8.360 nan 0.000 0.467 115 R N 0.165 120.725 120.500 0.099 0.000 2.115 115 R HA 0.091 4.431 4.340 -0.000 0.000 0.226 115 R C 2.216 178.798 176.300 0.470 0.000 1.100 115 R CA 1.243 57.447 56.100 0.173 0.000 0.980 115 R CB -0.444 29.666 30.300 -0.317 0.000 0.875 115 R HN -0.006 nan 8.270 nan 0.000 0.445 116 A N 1.200 124.258 122.820 0.397 0.000 1.930 116 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 116 A C 1.982 179.789 177.584 0.372 0.000 1.175 116 A CA 0.995 53.325 52.037 0.489 0.000 0.627 116 A CB -0.675 18.596 19.000 0.451 0.000 0.815 116 A HN 0.451 nan 8.150 nan 0.000 0.443 117 F N 1.418 121.440 119.950 0.120 0.000 2.134 117 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 117 F C 2.409 178.223 175.800 0.023 0.000 1.097 117 F CA 2.159 60.169 58.000 0.018 0.000 1.264 117 F CB -0.272 38.702 39.000 -0.043 0.000 1.001 117 F HN 0.090 nan 8.300 nan 0.000 0.479 118 K N 0.148 120.594 120.400 0.076 0.000 2.211 118 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 118 K C 1.897 178.496 176.600 -0.002 0.000 1.050 118 K CA 0.979 57.252 56.287 -0.024 0.000 0.945 118 K CB -1.055 31.553 32.500 0.179 0.000 0.732 118 K HN 0.417 nan 8.250 nan 0.000 0.451 119 L N 1.658 122.952 121.223 0.119 0.000 2.093 119 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 119 L C 2.425 179.185 176.870 -0.183 0.000 1.085 119 L CA 2.581 57.408 54.840 -0.021 0.000 0.755 119 L CB -1.174 40.870 42.059 -0.026 0.000 0.904 119 L HN 0.509 nan 8.230 nan 0.000 0.435 120 T N -3.102 111.360 114.554 -0.153 0.000 2.833 120 T HA -0.244 4.106 4.350 -0.000 0.000 0.269 120 T C 2.102 176.540 174.700 -0.436 0.000 1.054 120 T CA 1.267 63.194 62.100 -0.288 0.000 1.135 120 T CB -0.573 68.167 68.868 -0.214 0.000 0.869 120 T HN 0.418 nan 8.240 nan 0.000 0.466 121 R N 0.997 121.241 120.500 -0.427 0.000 2.096 121 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 121 R C 1.681 177.829 176.300 -0.254 0.000 1.127 121 R CA 1.801 57.677 56.100 -0.374 0.000 0.968 121 R CB -0.296 29.776 30.300 -0.379 0.000 0.861 121 R HN 0.396 nan 8.270 nan 0.000 0.440 122 D N -0.032 120.224 120.400 -0.239 0.000 2.162 122 D HA -0.041 4.599 4.640 -0.000 0.000 0.203 122 D C 1.688 177.765 176.300 -0.371 0.000 0.967 122 D CA 1.250 55.119 54.000 -0.218 0.000 0.840 122 D CB -0.162 40.571 40.800 -0.112 0.000 0.972 122 D HN 0.305 nan 8.370 nan 0.000 0.482 123 A N 0.794 123.288 122.820 -0.545 0.000 1.933 123 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 123 A C 2.324 179.640 177.584 -0.447 0.000 1.175 123 A CA 0.871 52.448 52.037 -0.766 0.000 0.628 123 A CB -0.666 17.646 19.000 -1.146 0.000 0.814 123 A HN 0.192 nan 8.150 nan 0.000 0.444 124 I N -0.950 119.355 120.570 -0.441 0.000 2.353 124 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 124 I C 2.528 178.545 176.117 -0.167 0.000 1.119 124 I CA 1.522 62.603 61.300 -0.364 0.000 1.417 124 I CB -0.242 37.431 38.000 -0.546 0.000 1.078 124 I HN 0.503 nan 8.210 nan 0.000 0.421 125 E N 1.164 121.270 120.200 -0.157 0.000 2.150 125 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 125 E C 2.325 178.882 176.600 -0.072 0.000 0.985 125 E CA 0.940 57.288 56.400 -0.086 0.000 0.814 125 E CB 0.110 29.759 29.700 -0.085 0.000 0.752 125 E HN 0.469 nan 8.360 nan 0.000 0.466 126 L N 0.002 121.137 121.223 -0.147 0.000 2.179 126 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 126 L C 0.823 177.744 176.870 0.084 0.000 1.096 126 L CA 0.523 55.282 54.840 -0.134 0.000 0.779 126 L CB 0.062 41.739 42.059 -0.636 0.000 0.922 126 L HN 0.090 nan 8.230 nan 0.000 0.443 127 N N -0.798 117.929 118.700 0.044 0.000 2.793 127 N HA 0.203 4.943 4.740 -0.000 0.000 0.251 127 N C 0.028 175.592 175.510 0.090 0.000 1.308 127 N CA 0.161 53.282 53.050 0.117 0.000 0.781 127 N CB 1.159 39.736 38.487 0.152 0.000 1.439 127 N HN 0.014 nan 8.380 nan 0.000 0.562 128 A N 1.948 124.851 122.820 0.139 0.000 2.239 128 A HA 0.264 4.584 4.320 -0.000 0.000 0.209 128 A C 1.606 179.439 177.584 0.415 0.000 1.171 128 A CA 1.220 53.434 52.037 0.294 0.000 0.768 128 A CB -0.210 18.951 19.000 0.269 0.000 0.790 128 A HN 0.668 nan 8.150 nan 0.000 0.478 129 A N -0.394 122.583 122.820 0.262 0.000 2.275 129 A HA 0.128 4.448 4.320 -0.000 0.000 0.212 129 A C 0.873 178.620 177.584 0.273 0.000 1.201 129 A CA -0.208 51.987 52.037 0.264 0.000 0.843 129 A CB -0.299 18.817 19.000 0.194 0.000 0.873 129 A HN 0.375 nan 8.150 nan 0.000 0.492 130 N N 0.993 119.819 118.700 0.211 0.000 2.448 130 N HA 0.093 4.833 4.740 -0.000 0.000 0.250 130 N C 0.768 176.388 175.510 0.185 0.000 1.136 130 N CA -0.276 52.810 53.050 0.060 0.000 0.953 130 N CB 0.189 38.637 38.487 -0.065 0.000 1.251 130 N HN 0.516 nan 8.380 nan 0.000 0.502 131 Y N 1.962 122.442 120.300 0.301 0.000 2.256 131 Y HA -0.099 4.451 4.550 -0.000 0.000 0.288 131 Y C 1.828 177.956 175.900 0.381 0.000 1.155 131 Y CA 0.964 59.282 58.100 0.363 0.000 1.203 131 Y CB -0.925 37.667 38.460 0.221 0.000 0.980 131 Y HN 0.217 nan 8.280 nan 0.000 0.530 132 T N 0.622 115.116 114.554 -0.100 0.000 2.746 132 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 132 T C 2.055 176.964 174.700 0.349 0.000 1.039 132 T CA 1.723 63.933 62.100 0.184 0.000 1.142 132 T CB -0.668 68.226 68.868 0.044 0.000 0.866 132 T HN 0.294 nan 8.240 nan 0.000 0.444 133 V N -0.122 119.879 119.914 0.145 0.000 2.287 133 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 133 V C 2.088 178.232 176.094 0.083 0.000 1.053 133 V CA 1.516 63.812 62.300 -0.006 0.000 1.027 133 V CB -0.753 30.765 31.823 -0.509 0.000 0.646 133 V HN 0.610 nan 8.190 nan 0.000 0.447 134 W N -0.599 120.801 121.300 0.168 0.000 2.363 134 W HA -0.165 4.495 4.660 -0.000 0.000 0.296 134 W C 2.642 179.351 176.519 0.316 0.000 1.212 134 W CA 1.598 59.041 57.345 0.163 0.000 1.260 134 W CB -0.514 29.034 29.460 0.147 0.000 1.131 134 W HN 0.384 nan 8.180 nan 0.000 0.530 135 H N -0.949 118.435 119.070 0.524 0.000 2.293 135 H HA -0.238 4.318 4.556 -0.000 0.000 0.300 135 H C 1.959 177.555 175.328 0.445 0.000 1.082 135 H CA 2.031 58.357 56.048 0.463 0.000 1.308 135 H CB -0.982 29.036 29.762 0.426 0.000 1.375 135 H HN 0.083 nan 8.280 nan 0.000 0.495 136 F N 1.515 121.533 119.950 0.112 0.000 2.126 136 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 136 F C 2.826 178.694 175.800 0.114 0.000 1.096 136 F CA 1.918 59.939 58.000 0.036 0.000 1.255 136 F CB -0.482 38.623 39.000 0.176 0.000 0.997 136 F HN 0.135 nan 8.300 nan 0.000 0.479 137 R N 0.195 120.804 120.500 0.182 0.000 2.105 137 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 137 R C 2.419 178.864 176.300 0.241 0.000 1.135 137 R CA 1.531 57.713 56.100 0.136 0.000 0.967 137 R CB -0.220 30.125 30.300 0.075 0.000 0.861 137 R HN 0.266 nan 8.270 nan 0.000 0.442 138 R N -0.353 120.339 120.500 0.320 0.000 2.090 138 R HA -0.050 4.290 4.340 -0.000 0.000 0.228 138 R C 2.266 178.731 176.300 0.276 0.000 1.110 138 R CA 1.225 57.583 56.100 0.430 0.000 0.973 138 R CB -0.117 30.463 30.300 0.466 0.000 0.869 138 R HN 0.100 nan 8.270 nan 0.000 0.440 139 V N 1.615 121.547 119.914 0.031 0.000 2.295 139 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 139 V C 2.289 178.302 176.094 -0.135 0.000 1.049 139 V CA 1.683 63.936 62.300 -0.079 0.000 1.024 139 V CB -0.379 31.325 31.823 -0.200 0.000 0.648 139 V HN 0.294 nan 8.190 nan 0.000 0.447 140 L N -0.894 120.190 121.223 -0.233 0.000 2.093 140 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 140 L C 2.419 179.190 176.870 -0.165 0.000 1.085 140 L CA 1.344 56.053 54.840 -0.218 0.000 0.755 140 L CB -0.571 41.387 42.059 -0.167 0.000 0.904 140 L HN 0.298 nan 8.230 nan 0.000 0.435 141 L N -0.042 121.169 121.223 -0.020 0.000 2.079 141 L HA -0.294 4.046 4.340 -0.000 0.000 0.210 141 L C 3.354 180.148 176.870 -0.126 0.000 1.081 141 L CA 1.766 56.586 54.840 -0.034 0.000 0.752 141 L CB -0.793 41.433 42.059 0.279 0.000 0.896 141 L HN 0.317 nan 8.230 nan 0.000 0.433 142 R N -0.472 119.948 120.500 -0.134 0.000 2.055 142 R HA -0.066 4.274 4.340 -0.000 0.000 0.226 142 R C 2.258 178.448 176.300 -0.183 0.000 1.135 142 R CA 1.492 57.451 56.100 -0.235 0.000 0.959 142 R CB -1.539 28.611 30.300 -0.249 0.000 0.854 142 R HN 0.280 nan 8.270 nan 0.000 0.431 143 S N 1.259 116.869 115.700 -0.150 0.000 2.365 143 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 143 S C 1.876 176.389 174.600 -0.145 0.000 1.039 143 S CA 1.716 59.837 58.200 -0.131 0.000 1.033 143 S CB -0.268 62.861 63.200 -0.119 0.000 0.887 143 S HN 0.468 nan 8.310 nan 0.000 0.447 144 L N 0.855 121.964 121.223 -0.190 0.000 2.591 144 L HA 0.186 4.526 4.340 -0.000 0.000 0.228 144 L C 0.232 176.979 176.870 -0.205 0.000 1.133 144 L CA 0.032 54.748 54.840 -0.207 0.000 0.880 144 L CB -0.606 41.277 42.059 -0.294 0.000 1.033 144 L HN 0.267 nan 8.230 nan 0.000 0.450 145 Q N 1.202 120.888 119.800 -0.190 0.000 2.431 145 Q HA -0.174 4.166 4.340 -0.000 0.000 0.344 145 Q C -0.291 175.608 176.000 -0.168 0.000 1.384 145 Q CA 0.576 56.277 55.803 -0.169 0.000 0.984 145 Q CB -0.765 27.893 28.738 -0.133 0.000 1.204 145 Q HN 0.336 nan 8.270 nan 0.000 0.392 146 K N 0.941 121.216 120.400 -0.209 0.000 2.219 146 K HA 0.094 4.413 4.320 -0.000 0.000 0.258 146 K C 0.095 176.636 176.600 -0.098 0.000 1.008 146 K CA -0.467 55.695 56.287 -0.209 0.000 0.928 146 K CB 0.450 32.738 32.500 -0.353 0.000 0.983 146 K HN 0.154 nan 8.250 nan 0.000 0.484 147 D N 2.210 122.569 120.400 -0.069 0.000 2.363 147 D HA -0.018 4.622 4.640 -0.000 0.000 0.263 147 D C 0.980 177.295 176.300 0.024 0.000 1.258 147 D CA 0.176 54.163 54.000 -0.021 0.000 0.907 147 D CB 0.303 41.092 40.800 -0.018 0.000 1.107 147 D HN 0.345 nan 8.370 nan 0.000 0.495 148 L N 2.858 124.110 121.223 0.049 0.000 2.275 148 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 148 L C 2.031 178.946 176.870 0.075 0.000 1.119 148 L CA 0.589 55.490 54.840 0.102 0.000 0.790 148 L CB -0.185 41.963 42.059 0.148 0.000 0.919 148 L HN 0.427 nan 8.230 nan 0.000 0.443 149 Q N 0.209 120.035 119.800 0.044 0.000 2.224 149 Q HA -0.209 4.131 4.340 -0.000 0.000 0.203 149 Q C 1.968 177.986 176.000 0.030 0.000 0.970 149 Q CA 1.251 57.069 55.803 0.025 0.000 0.865 149 Q CB 0.072 28.817 28.738 0.012 0.000 0.922 149 Q HN 0.279 nan 8.270 nan 0.000 0.445 150 E N -0.014 120.211 120.200 0.042 0.000 2.107 150 E HA -0.161 4.188 4.350 -0.000 0.000 0.191 150 E C 1.574 178.233 176.600 0.099 0.000 0.982 150 E CA 1.170 57.601 56.400 0.051 0.000 0.809 150 E CB -0.089 29.633 29.700 0.036 0.000 0.756 150 E HN 0.303 nan 8.360 nan 0.000 0.459 151 E N -0.610 119.669 120.200 0.132 0.000 2.153 151 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 151 E C 1.748 178.461 176.600 0.188 0.000 0.988 151 E CA 1.094 57.629 56.400 0.224 0.000 0.811 151 E CB -0.118 29.739 29.700 0.261 0.000 0.746 151 E HN 0.219 nan 8.360 nan 0.000 0.466 152 M N 0.617 120.261 119.600 0.073 0.000 2.159 152 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 152 M C 1.553 177.818 176.300 -0.059 0.000 1.063 152 M CA 1.170 56.452 55.300 -0.031 0.000 1.110 152 M CB -0.948 31.616 32.600 -0.060 0.000 1.374 152 M HN 0.189 nan 8.290 nan 0.000 0.411 153 N N -0.427 118.276 118.700 0.004 0.000 2.188 153 N HA -0.190 4.550 4.740 -0.000 0.000 0.184 153 N C 1.722 177.252 175.510 0.033 0.000 1.018 153 N CA 1.148 54.196 53.050 -0.003 0.000 0.858 153 N CB -0.651 37.852 38.487 0.028 0.000 0.989 153 N HN 0.380 nan 8.380 nan 0.000 0.426 154 Y N 1.714 121.998 120.300 -0.027 0.000 2.089 154 Y HA -0.138 4.412 4.550 -0.000 0.000 0.282 154 Y C 2.345 178.233 175.900 -0.020 0.000 1.139 154 Y CA 1.114 59.209 58.100 -0.007 0.000 1.123 154 Y CB -0.714 37.769 38.460 0.037 0.000 0.980 154 Y HN -0.105 nan 8.280 nan 0.000 0.493 155 I N 0.504 121.012 120.570 -0.102 0.000 2.361 155 I HA -0.282 3.887 4.170 -0.000 0.000 0.251 155 I C 2.199 178.090 176.117 -0.378 0.000 1.133 155 I CA 1.217 62.359 61.300 -0.262 0.000 1.413 155 I CB -0.634 37.310 38.000 -0.093 0.000 1.073 155 I HN 0.396 nan 8.210 nan 0.000 0.424 156 I N 0.025 120.379 120.570 -0.360 0.000 2.286 156 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 156 I C 2.483 178.492 176.117 -0.181 0.000 1.115 156 I CA 1.312 62.359 61.300 -0.423 0.000 1.392 156 I CB -0.696 37.080 38.000 -0.373 0.000 1.065 156 I HN 0.273 nan 8.210 nan 0.000 0.418 157 A N 1.095 123.812 122.820 -0.171 0.000 1.897 157 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 157 A C 2.211 179.694 177.584 -0.168 0.000 1.181 157 A CA 0.920 52.884 52.037 -0.122 0.000 0.620 157 A CB -0.417 18.526 19.000 -0.094 0.000 0.821 157 A HN 0.237 nan 8.150 nan 0.000 0.443 158 I N 0.288 120.686 120.570 -0.288 0.000 2.163 158 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 158 I C 2.425 178.407 176.117 -0.224 0.000 1.085 158 I CA 1.468 62.606 61.300 -0.271 0.000 1.347 158 I CB -1.171 36.617 38.000 -0.353 0.000 1.044 158 I HN 0.307 nan 8.210 nan 0.000 0.408 159 I N 0.602 120.997 120.570 -0.291 0.000 2.226 159 I HA -0.276 3.893 4.170 -0.000 0.000 0.245 159 I C 2.408 178.424 176.117 -0.169 0.000 1.100 159 I CA 1.256 62.353 61.300 -0.339 0.000 1.374 159 I CB -0.367 37.316 38.000 -0.529 0.000 1.057 159 I HN 0.245 nan 8.210 nan 0.000 0.413 160 E N 0.669 120.823 120.200 -0.077 0.000 2.160 160 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 160 E C 2.315 178.888 176.600 -0.044 0.000 0.991 160 E CA 1.643 58.019 56.400 -0.040 0.000 0.810 160 E CB -0.065 29.633 29.700 -0.003 0.000 0.742 160 E HN 0.630 nan 8.360 nan 0.000 0.466 161 E N 0.636 120.801 120.200 -0.058 0.000 2.230 161 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 161 E C 0.841 177.421 176.600 -0.033 0.000 0.987 161 E CA 0.611 56.987 56.400 -0.040 0.000 0.841 161 E CB -0.037 29.638 29.700 -0.042 0.000 0.783 161 E HN 0.243 nan 8.360 nan 0.000 0.481 162 Q N -0.318 119.448 119.800 -0.057 0.000 3.048 162 Q HA 0.158 4.498 4.340 -0.000 0.000 0.337 162 Q C -2.185 173.781 176.000 -0.057 0.000 0.845 162 Q CA -1.360 54.418 55.803 -0.042 0.000 0.942 162 Q CB 1.955 30.670 28.738 -0.037 0.000 1.454 162 Q HN 0.296 nan 8.270 nan 0.000 0.392 163 P HA -0.133 nan 4.420 nan 0.000 0.231 163 P C 0.465 177.888 177.300 0.204 0.000 1.158 163 P CA 0.851 64.029 63.100 0.131 0.000 0.763 163 P CB 0.427 32.208 31.700 0.135 0.000 0.805 164 K N -0.542 119.877 120.400 0.031 0.000 2.372 164 K HA 0.116 4.436 4.320 -0.000 0.000 0.200 164 K C 0.668 177.096 176.600 -0.288 0.000 1.022 164 K CA -0.264 55.980 56.287 -0.071 0.000 1.125 164 K CB -0.125 32.408 32.500 0.055 0.000 0.855 164 K HN 0.137 nan 8.250 nan 0.000 0.524 165 N N 0.581 119.153 118.700 -0.213 0.000 2.444 165 N HA 0.010 4.750 4.740 -0.000 0.000 0.271 165 N C 0.549 175.944 175.510 -0.192 0.000 1.069 165 N CA 0.128 53.097 53.050 -0.134 0.000 0.965 165 N CB 0.566 39.020 38.487 -0.055 0.000 1.092 165 N HN -0.066 nan 8.380 nan 0.000 0.476 166 Y N 2.549 122.835 120.300 -0.023 0.000 2.200 166 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 166 Y C 2.120 178.044 175.900 0.039 0.000 1.137 166 Y CA 1.306 59.448 58.100 0.070 0.000 1.163 166 Y CB 0.131 38.661 38.460 0.116 0.000 0.988 166 Y HN 0.578 nan 8.280 nan 0.000 0.518 167 Q N -0.294 119.575 119.800 0.116 0.000 2.124 167 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 167 Q C 2.532 178.252 176.000 -0.466 0.000 0.977 167 Q CA 1.945 57.685 55.803 -0.105 0.000 0.850 167 Q CB -0.870 27.792 28.738 -0.126 0.000 0.901 167 Q HN 0.549 nan 8.270 nan 0.000 0.429 168 V N -3.365 116.238 119.914 -0.519 0.000 2.427 168 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 168 V C 1.557 177.350 176.094 -0.501 0.000 1.051 168 V CA 1.317 63.184 62.300 -0.720 0.000 1.048 168 V CB -0.950 30.507 31.823 -0.610 0.000 0.666 168 V HN 0.351 nan 8.190 nan 0.000 0.456 169 W N 0.221 121.356 121.300 -0.276 0.000 2.436 169 W HA 0.045 4.705 4.660 -0.000 0.000 0.284 169 W C 2.654 179.079 176.519 -0.156 0.000 1.225 169 W CA 1.379 58.594 57.345 -0.217 0.000 1.271 169 W CB -0.472 28.908 29.460 -0.133 0.000 1.114 169 W HN 0.446 nan 8.180 nan 0.000 0.559 170 H N -1.455 117.630 119.070 0.025 0.000 2.357 170 H HA -0.209 4.347 4.556 -0.000 0.000 0.301 170 H C 2.085 177.333 175.328 -0.133 0.000 1.082 170 H CA 2.458 58.484 56.048 -0.038 0.000 1.342 170 H CB -0.540 29.219 29.762 -0.005 0.000 1.389 170 H HN 0.159 nan 8.280 nan 0.000 0.511 171 H N 0.320 119.146 119.070 -0.406 0.000 2.319 171 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 171 H C 2.613 177.689 175.328 -0.420 0.000 1.092 171 H CA 2.071 57.843 56.048 -0.461 0.000 1.302 171 H CB -0.102 29.326 29.762 -0.557 0.000 1.373 171 H HN 0.241 nan 8.280 nan 0.000 0.497 172 R N 0.288 120.574 120.500 -0.357 0.000 2.096 172 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 172 R C 2.539 178.682 176.300 -0.261 0.000 1.127 172 R CA 1.588 57.479 56.100 -0.349 0.000 0.968 172 R CB -0.170 29.885 30.300 -0.408 0.000 0.861 172 R HN 0.334 nan 8.270 nan 0.000 0.440 173 R N 0.068 120.421 120.500 -0.245 0.000 2.081 173 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 173 R C 2.043 178.077 176.300 -0.443 0.000 1.131 173 R CA 1.522 57.421 56.100 -0.334 0.000 0.960 173 R CB -0.172 29.810 30.300 -0.530 0.000 0.856 173 R HN 0.104 nan 8.270 nan 0.000 0.436 174 V N 1.513 121.062 119.914 -0.608 0.000 2.343 174 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 174 V C 2.391 177.975 176.094 -0.850 0.000 1.051 174 V CA 1.695 63.542 62.300 -0.755 0.000 1.036 174 V CB -0.396 30.851 31.823 -0.959 0.000 0.654 174 V HN 0.351 nan 8.190 nan 0.000 0.451 175 L N -0.531 120.270 121.223 -0.703 0.000 2.017 175 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 175 L C 2.491 179.313 176.870 -0.081 0.000 1.073 175 L CA 1.295 55.888 54.840 -0.411 0.000 0.745 175 L CB -0.680 41.193 42.059 -0.310 0.000 0.894 175 L HN 0.201 nan 8.230 nan 0.000 0.432 176 V N -0.154 119.753 119.914 -0.011 0.000 2.407 176 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 176 V C 2.342 178.640 176.094 0.340 0.000 1.055 176 V CA 1.711 64.115 62.300 0.174 0.000 1.049 176 V CB -0.499 31.514 31.823 0.318 0.000 0.662 176 V HN 0.458 nan 8.190 nan 0.000 0.455 177 E N -1.056 119.338 120.200 0.323 0.000 2.072 177 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 177 E C 2.127 178.962 176.600 0.390 0.000 0.985 177 E CA 1.540 58.177 56.400 0.394 0.000 0.801 177 E CB -0.170 29.682 29.700 0.253 0.000 0.750 177 E HN 0.645 nan 8.360 nan 0.000 0.452 178 W N 0.774 122.148 121.300 0.123 0.000 2.355 178 W HA -0.091 4.569 4.660 -0.000 0.000 0.309 178 W C 1.989 178.555 176.519 0.078 0.000 1.206 178 W CA 0.747 58.138 57.345 0.077 0.000 1.284 178 W CB -0.877 28.602 29.460 0.032 0.000 1.145 178 W HN 0.101 nan 8.180 nan 0.000 0.502 179 L N 0.396 121.813 121.223 0.324 0.000 2.395 179 L HA -0.046 4.294 4.340 -0.000 0.000 0.218 179 L C 1.177 178.154 176.870 0.179 0.000 1.130 179 L CA 0.653 55.609 54.840 0.194 0.000 0.826 179 L CB -0.632 41.503 42.059 0.126 0.000 0.941 179 L HN -0.151 nan 8.230 nan 0.000 0.451 180 K N 0.833 121.392 120.400 0.265 0.000 3.016 180 K HA -0.230 4.090 4.320 -0.000 0.000 0.262 180 K C -0.249 176.471 176.600 0.199 0.000 1.043 180 K CA 0.837 57.341 56.287 0.361 0.000 0.761 180 K CB -1.685 30.977 32.500 0.270 0.000 1.230 180 K HN 0.367 nan 8.250 nan 0.000 0.485 181 D N 0.219 120.621 120.400 0.003 0.000 2.454 181 D HA 0.245 4.885 4.640 -0.000 0.000 0.247 181 D C -1.749 174.344 176.300 -0.345 0.000 1.129 181 D CA -1.938 51.977 54.000 -0.141 0.000 0.877 181 D CB 1.273 42.043 40.800 -0.049 0.000 1.082 181 D HN -0.067 nan 8.370 nan 0.000 0.537 182 P HA 0.053 nan 4.420 nan 0.000 0.268 182 P C 0.927 178.048 177.300 -0.300 0.000 1.329 182 P CA -0.008 62.721 63.100 -0.618 0.000 0.899 182 P CB 0.314 31.311 31.700 -1.171 0.000 1.378 183 S N 0.515 116.091 115.700 -0.207 0.000 2.420 183 S HA -0.238 4.232 4.470 -0.000 0.000 0.237 183 S C 1.846 176.395 174.600 -0.084 0.000 1.023 183 S CA 1.225 59.352 58.200 -0.122 0.000 0.991 183 S CB -0.984 62.165 63.200 -0.084 0.000 0.792 183 S HN 0.289 nan 8.310 nan 0.000 0.488 184 Q N -0.066 119.688 119.800 -0.075 0.000 2.391 184 Q HA 0.112 4.452 4.340 -0.000 0.000 0.211 184 Q C 1.888 177.903 176.000 0.025 0.000 0.908 184 Q CA 0.345 56.130 55.803 -0.031 0.000 0.920 184 Q CB -0.010 28.699 28.738 -0.049 0.000 1.056 184 Q HN 0.447 nan 8.270 nan 0.000 0.523 185 E N 1.633 121.843 120.200 0.016 0.000 2.048 185 E HA -0.207 4.142 4.350 -0.000 0.000 0.202 185 E C 2.064 178.731 176.600 0.111 0.000 1.021 185 E CA 1.185 57.660 56.400 0.125 0.000 0.825 185 E CB -0.466 29.278 29.700 0.073 0.000 0.756 185 E HN 0.351 nan 8.360 nan 0.000 0.454 186 L N 0.511 121.721 121.223 -0.021 0.000 2.079 186 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 186 L C 2.650 179.448 176.870 -0.120 0.000 1.081 186 L CA 1.579 56.354 54.840 -0.109 0.000 0.752 186 L CB -0.439 41.519 42.059 -0.167 0.000 0.896 186 L HN 0.224 nan 8.230 nan 0.000 0.433 187 E N 0.062 120.234 120.200 -0.046 0.000 2.107 187 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 187 E C 2.149 178.758 176.600 0.016 0.000 0.982 187 E CA 0.866 57.247 56.400 -0.031 0.000 0.809 187 E CB -0.084 29.614 29.700 -0.003 0.000 0.756 187 E HN 0.354 nan 8.360 nan 0.000 0.459 188 F N 1.443 121.359 119.950 -0.057 0.000 2.102 188 F HA -0.143 4.383 4.527 -0.000 0.000 0.298 188 F C 1.849 177.633 175.800 -0.027 0.000 1.105 188 F CA 1.522 59.496 58.000 -0.045 0.000 1.239 188 F CB -0.290 38.684 39.000 -0.044 0.000 0.991 188 F HN 0.005 nan 8.300 nan 0.000 0.474 189 I N 0.492 120.944 120.570 -0.197 0.000 2.226 189 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 189 I C 2.692 178.617 176.117 -0.320 0.000 1.100 189 I CA 1.215 62.339 61.300 -0.293 0.000 1.374 189 I CB -0.980 36.964 38.000 -0.092 0.000 1.057 189 I HN 0.271 nan 8.210 nan 0.000 0.413 190 A N 0.462 123.133 122.820 -0.247 0.000 1.978 190 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 190 A C 1.903 179.416 177.584 -0.117 0.000 1.170 190 A CA 2.012 53.959 52.037 -0.151 0.000 0.636 190 A CB -0.506 18.417 19.000 -0.129 0.000 0.810 190 A HN 0.364 nan 8.150 nan 0.000 0.448 191 D N 0.021 120.318 120.400 -0.171 0.000 2.123 191 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 191 D C 1.905 178.092 176.300 -0.188 0.000 0.976 191 D CA 0.846 54.759 54.000 -0.146 0.000 0.831 191 D CB -0.250 40.474 40.800 -0.127 0.000 0.974 191 D HN 0.340 nan 8.370 nan 0.000 0.469 192 I N 0.934 121.312 120.570 -0.321 0.000 2.202 192 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 192 I C 2.423 178.444 176.117 -0.159 0.000 1.091 192 I CA 0.717 61.866 61.300 -0.252 0.000 1.368 192 I CB -0.913 36.910 38.000 -0.295 0.000 1.058 192 I HN 0.048 nan 8.210 nan 0.000 0.410 193 L N 0.522 121.622 121.223 -0.204 0.000 2.450 193 L HA -0.168 4.172 4.340 -0.000 0.000 0.224 193 L C 2.149 178.981 176.870 -0.063 0.000 1.149 193 L CA 0.653 55.389 54.840 -0.174 0.000 0.816 193 L CB -0.595 41.292 42.059 -0.287 0.000 0.932 193 L HN 0.366 nan 8.230 nan 0.000 0.449 194 N N 0.466 119.132 118.700 -0.057 0.000 2.416 194 N HA -0.146 4.594 4.740 -0.000 0.000 0.177 194 N C 1.803 177.306 175.510 -0.013 0.000 1.036 194 N CA 0.872 53.910 53.050 -0.020 0.000 0.901 194 N CB 0.338 38.814 38.487 -0.018 0.000 0.976 194 N HN 0.611 nan 8.380 nan 0.000 0.444 195 Q N -0.956 118.829 119.800 -0.024 0.000 2.339 195 Q HA 0.065 4.405 4.340 -0.000 0.000 0.205 195 Q C -0.552 175.453 176.000 0.010 0.000 0.925 195 Q CA 0.664 56.463 55.803 -0.007 0.000 0.898 195 Q CB 0.449 29.178 28.738 -0.015 0.000 1.013 195 Q HN -0.088 nan 8.270 nan 0.000 0.504 196 D N -0.282 120.123 120.400 0.009 0.000 2.337 196 D HA 0.297 4.937 4.640 -0.000 0.000 0.238 196 D C -0.305 176.026 176.300 0.052 0.000 1.331 196 D CA -0.153 53.870 54.000 0.038 0.000 0.967 196 D CB 1.171 42.000 40.800 0.047 0.000 1.382 196 D HN 0.169 nan 8.370 nan 0.000 0.549 197 A N 3.342 126.214 122.820 0.087 0.000 2.259 197 A HA -0.063 4.257 4.320 -0.000 0.000 0.212 197 A C 1.344 179.142 177.584 0.358 0.000 1.178 197 A CA 0.897 53.035 52.037 0.168 0.000 0.734 197 A CB -0.012 19.080 19.000 0.153 0.000 0.774 197 A HN 0.454 nan 8.150 nan 0.000 0.481 198 K N -0.243 120.318 120.400 0.269 0.000 2.469 198 K HA 0.085 4.405 4.320 -0.000 0.000 0.204 198 K C 0.023 176.799 176.600 0.293 0.000 1.047 198 K CA -0.426 56.055 56.287 0.322 0.000 1.072 198 K CB 0.261 32.872 32.500 0.185 0.000 0.863 198 K HN 0.281 nan 8.250 nan 0.000 0.530 199 N N 1.487 120.303 118.700 0.193 0.000 2.417 199 N HA -0.116 4.624 4.740 -0.000 0.000 0.272 199 N C 0.515 176.097 175.510 0.120 0.000 1.304 199 N CA 0.473 53.592 53.050 0.115 0.000 0.906 199 N CB 0.243 38.745 38.487 0.025 0.000 1.135 199 N HN 0.181 nan 8.380 nan 0.000 0.483 200 Y N 4.698 124.974 120.300 -0.040 0.000 2.165 200 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 200 Y C 2.112 177.825 175.900 -0.311 0.000 1.155 200 Y CA 1.747 59.771 58.100 -0.128 0.000 1.164 200 Y CB 0.022 38.335 38.460 -0.245 0.000 0.978 200 Y HN 0.713 nan 8.280 nan 0.000 0.513 201 H N -1.221 117.684 119.070 -0.274 0.000 2.352 201 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 201 H C 2.334 176.974 175.328 -1.147 0.000 1.097 201 H CA 1.258 56.825 56.048 -0.803 0.000 1.311 201 H CB -0.676 28.266 29.762 -1.366 0.000 1.377 201 H HN 0.488 nan 8.280 nan 0.000 0.504 202 A N 0.926 123.212 122.820 -0.890 0.000 1.877 202 A HA -0.177 4.142 4.320 -0.000 0.000 0.216 202 A C 2.305 179.608 177.584 -0.468 0.000 1.186 202 A CA 1.370 52.935 52.037 -0.787 0.000 0.620 202 A CB -1.223 17.471 19.000 -0.509 0.000 0.822 202 A HN 0.447 nan 8.150 nan 0.000 0.443 203 W N -0.347 120.772 121.300 -0.302 0.000 2.363 203 W HA -0.131 4.529 4.660 -0.000 0.000 0.296 203 W C 2.650 178.988 176.519 -0.302 0.000 1.212 203 W CA 1.361 58.543 57.345 -0.272 0.000 1.260 203 W CB -0.133 29.127 29.460 -0.333 0.000 1.131 203 W HN 0.496 nan 8.180 nan 0.000 0.530 204 Q N -0.438 119.277 119.800 -0.142 0.000 2.046 204 Q HA -0.289 4.051 4.340 -0.000 0.000 0.200 204 Q C 2.092 178.108 176.000 0.027 0.000 0.975 204 Q CA 2.000 57.737 55.803 -0.111 0.000 0.836 204 Q CB -0.366 28.310 28.738 -0.104 0.000 0.896 204 Q HN 0.376 nan 8.270 nan 0.000 0.428 205 H N 0.090 119.109 119.070 -0.086 0.000 2.353 205 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 205 H C 2.101 177.550 175.328 0.202 0.000 1.090 205 H CA 1.994 58.115 56.048 0.121 0.000 1.327 205 H CB 0.099 29.954 29.762 0.157 0.000 1.383 205 H HN 0.110 nan 8.280 nan 0.000 0.508 206 R N 0.071 120.623 120.500 0.086 0.000 2.081 206 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 206 R C 2.267 178.564 176.300 -0.005 0.000 1.131 206 R CA 1.904 58.015 56.100 0.019 0.000 0.960 206 R CB -0.008 30.274 30.300 -0.028 0.000 0.856 206 R HN 0.525 nan 8.270 nan 0.000 0.436 207 Q N -1.112 118.659 119.800 -0.047 0.000 2.119 207 Q HA -0.219 4.121 4.340 -0.000 0.000 0.201 207 Q C 1.697 177.724 176.000 0.046 0.000 0.972 207 Q CA 1.572 57.278 55.803 -0.162 0.000 0.847 207 Q CB -0.207 28.159 28.738 -0.620 0.000 0.903 207 Q HN 0.477 nan 8.270 nan 0.000 0.433 208 W N 0.813 122.064 121.300 -0.082 0.000 2.379 208 W HA -0.192 4.468 4.660 -0.000 0.000 0.307 208 W C 1.835 178.334 176.519 -0.033 0.000 1.200 208 W CA 1.254 58.576 57.345 -0.038 0.000 1.297 208 W CB -0.396 29.028 29.460 -0.059 0.000 1.140 208 W HN -0.194 nan 8.180 nan 0.000 0.507 209 V N 1.572 121.358 119.914 -0.213 0.000 2.255 209 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 209 V C 2.324 178.237 176.094 -0.302 0.000 1.051 209 V CA 2.347 64.423 62.300 -0.373 0.000 1.018 209 V CB -1.035 30.684 31.823 -0.173 0.000 0.641 209 V HN 0.239 nan 8.190 nan 0.000 0.445 210 I N -0.351 120.045 120.570 -0.291 0.000 2.208 210 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 210 I C 2.642 178.328 176.117 -0.717 0.000 1.097 210 I CA 2.093 63.088 61.300 -0.509 0.000 1.363 210 I CB -0.321 37.365 38.000 -0.524 0.000 1.051 210 I HN 0.380 nan 8.210 nan 0.000 0.413 211 Q N 0.889 120.421 119.800 -0.447 0.000 2.049 211 Q HA -0.249 4.091 4.340 -0.000 0.000 0.198 211 Q C 2.043 177.895 176.000 -0.246 0.000 0.971 211 Q CA 1.585 57.266 55.803 -0.205 0.000 0.833 211 Q CB -0.013 28.783 28.738 0.095 0.000 0.896 211 Q HN 0.265 nan 8.270 nan 0.000 0.434 212 E N -0.698 119.211 120.200 -0.485 0.000 2.153 212 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 212 E C 0.322 176.435 176.600 -0.811 0.000 0.988 212 E CA 1.178 57.148 56.400 -0.718 0.000 0.811 212 E CB 0.002 28.946 29.700 -1.260 0.000 0.746 212 E HN 0.462 nan 8.360 nan 0.000 0.466 213 F N -0.567 119.159 119.950 -0.374 0.000 2.683 213 F HA 0.398 4.925 4.527 -0.000 0.000 0.306 213 F C 0.263 175.943 175.800 -0.201 0.000 1.102 213 F CA -0.338 57.513 58.000 -0.248 0.000 1.244 213 F CB 0.184 39.034 39.000 -0.250 0.000 1.029 213 F HN -0.213 nan 8.300 nan 0.000 0.545 214 R N 1.798 122.226 120.500 -0.121 0.000 3.127 214 R HA -0.185 4.155 4.340 -0.000 0.000 0.247 214 R C -1.070 175.139 176.300 -0.151 0.000 0.896 214 R CA 0.140 56.193 56.100 -0.078 0.000 0.624 214 R CB -1.465 28.907 30.300 0.120 0.000 1.154 214 R HN 0.415 nan 8.270 nan 0.000 0.474 215 L N 1.319 122.295 121.223 -0.412 0.000 2.956 215 L HA 0.184 4.524 4.340 -0.000 0.000 0.232 215 L C 0.719 177.421 176.870 -0.280 0.000 1.291 215 L CA -0.502 54.188 54.840 -0.251 0.000 1.122 215 L CB 0.037 41.971 42.059 -0.209 0.000 1.461 215 L HN 0.412 nan 8.230 nan 0.000 0.470 216 W N -0.582 120.704 121.300 -0.023 0.000 2.576 216 W HA -0.025 4.635 4.660 -0.000 0.000 0.270 216 W C 1.850 178.350 176.519 -0.031 0.000 1.255 216 W CA -0.150 57.172 57.345 -0.038 0.000 1.314 216 W CB -0.036 29.375 29.460 -0.081 0.000 1.101 216 W HN 0.318 nan 8.180 nan 0.000 0.595 217 D N 0.900 121.405 120.400 0.175 0.000 2.200 217 D HA -0.240 4.400 4.640 -0.000 0.000 0.192 217 D C 0.891 177.232 176.300 0.068 0.000 1.008 217 D CA 1.779 55.836 54.000 0.095 0.000 0.872 217 D CB -0.636 40.198 40.800 0.056 0.000 0.923 217 D HN 0.332 nan 8.370 nan 0.000 0.447 218 N N -0.826 117.909 118.700 0.058 0.000 2.177 218 N HA 0.030 4.770 4.740 -0.000 0.000 0.218 218 N C 1.038 176.603 175.510 0.092 0.000 1.182 218 N CA -0.075 53.008 53.050 0.055 0.000 0.882 218 N CB 0.740 39.244 38.487 0.029 0.000 1.052 218 N HN -0.015 nan 8.380 nan 0.000 0.519 219 E N 0.890 121.160 120.200 0.117 0.000 2.106 219 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 219 E C 1.536 178.251 176.600 0.192 0.000 0.984 219 E CA 0.675 57.186 56.400 0.186 0.000 0.806 219 E CB -0.091 29.740 29.700 0.218 0.000 0.750 219 E HN 0.220 nan 8.360 nan 0.000 0.458 220 L N 0.867 122.157 121.223 0.112 0.000 2.191 220 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 220 L C 2.238 179.108 176.870 -0.000 0.000 1.103 220 L CA 1.874 56.731 54.840 0.028 0.000 0.769 220 L CB -0.507 41.534 42.059 -0.029 0.000 0.908 220 L HN 0.264 nan 8.230 nan 0.000 0.438 221 Q N -2.203 117.623 119.800 0.043 0.000 2.187 221 Q HA -0.240 4.100 4.340 -0.000 0.000 0.199 221 Q C 2.165 178.209 176.000 0.073 0.000 0.957 221 Q CA 1.301 57.123 55.803 0.032 0.000 0.857 221 Q CB -0.256 28.509 28.738 0.044 0.000 0.929 221 Q HN 0.620 nan 8.270 nan 0.000 0.453 222 Y N 0.344 120.647 120.300 0.005 0.000 2.200 222 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 222 Y C 1.944 177.859 175.900 0.025 0.000 1.137 222 Y CA 1.311 59.425 58.100 0.023 0.000 1.163 222 Y CB -0.343 38.145 38.460 0.048 0.000 0.988 222 Y HN -0.079 nan 8.280 nan 0.000 0.518 223 V N 0.608 120.518 119.914 -0.006 0.000 2.295 223 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 223 V C 2.235 178.197 176.094 -0.220 0.000 1.049 223 V CA 2.322 64.538 62.300 -0.139 0.000 1.024 223 V CB -0.624 31.143 31.823 -0.093 0.000 0.648 223 V HN 0.435 nan 8.190 nan 0.000 0.447 224 D N -0.436 119.864 120.400 -0.166 0.000 2.149 224 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 224 D C 2.447 178.681 176.300 -0.110 0.000 0.990 224 D CA 1.900 55.819 54.000 -0.136 0.000 0.839 224 D CB 0.124 40.862 40.800 -0.102 0.000 0.948 224 D HN 0.602 nan 8.370 nan 0.000 0.460 225 Q N 0.771 120.497 119.800 -0.123 0.000 2.050 225 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 225 Q C 2.421 178.326 176.000 -0.158 0.000 0.980 225 Q CA 0.885 56.619 55.803 -0.115 0.000 0.840 225 Q CB -0.953 27.726 28.738 -0.098 0.000 0.898 225 Q HN 0.357 nan 8.270 nan 0.000 0.424 226 L N -0.252 120.815 121.223 -0.259 0.000 2.156 226 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 226 L C 2.623 179.398 176.870 -0.158 0.000 1.095 226 L CA 0.672 55.380 54.840 -0.220 0.000 0.770 226 L CB -0.202 41.691 42.059 -0.277 0.000 0.914 226 L HN 0.367 nan 8.230 nan 0.000 0.439 227 L N -0.464 120.640 121.223 -0.199 0.000 2.275 227 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 227 L C 2.458 179.271 176.870 -0.096 0.000 1.119 227 L CA 1.035 55.754 54.840 -0.202 0.000 0.790 227 L CB -0.267 41.597 42.059 -0.326 0.000 0.919 227 L HN 0.237 nan 8.230 nan 0.000 0.443 228 K N -0.125 120.231 120.400 -0.074 0.000 2.116 228 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 228 K C 1.882 178.466 176.600 -0.025 0.000 1.052 228 K CA 0.908 57.173 56.287 -0.038 0.000 0.952 228 K CB 0.097 32.580 32.500 -0.029 0.000 0.729 228 K HN 0.322 nan 8.250 nan 0.000 0.446 229 E N 0.341 120.519 120.200 -0.036 0.000 2.106 229 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 229 E C 0.005 176.605 176.600 0.000 0.000 0.984 229 E CA 0.810 57.200 56.400 -0.018 0.000 0.806 229 E CB 0.238 29.922 29.700 -0.026 0.000 0.750 229 E HN 0.083 nan 8.360 nan 0.000 0.458 230 D N -0.593 119.807 120.400 -0.000 0.000 2.362 230 D HA -0.017 4.623 4.640 -0.000 0.000 0.232 230 D C -0.039 176.288 176.300 0.046 0.000 1.329 230 D CA -0.165 53.854 54.000 0.030 0.000 0.944 230 D CB 1.070 41.895 40.800 0.041 0.000 1.471 230 D HN -0.118 nan 8.370 nan 0.000 0.533 231 V N 4.351 124.309 119.914 0.072 0.000 3.026 231 V HA -0.034 4.086 4.120 -0.000 0.000 0.265 231 V C 1.707 177.979 176.094 0.296 0.000 1.121 231 V CA 1.525 63.920 62.300 0.158 0.000 1.142 231 V CB -0.316 31.595 31.823 0.146 0.000 0.730 231 V HN 0.419 nan 8.190 nan 0.000 0.503 232 R N 0.261 120.870 120.500 0.181 0.000 2.317 232 R HA 0.117 4.457 4.340 -0.000 0.000 0.208 232 R C 0.714 177.110 176.300 0.160 0.000 0.914 232 R CA -0.176 56.020 56.100 0.160 0.000 1.060 232 R CB -0.136 30.228 30.300 0.106 0.000 1.015 232 R HN 0.382 nan 8.270 nan 0.000 0.498 233 N N 1.671 120.466 118.700 0.159 0.000 2.400 233 N HA -0.072 4.668 4.740 -0.000 0.000 0.267 233 N C 0.458 176.057 175.510 0.150 0.000 1.208 233 N CA 0.276 53.392 53.050 0.111 0.000 0.951 233 N CB 0.630 39.153 38.487 0.060 0.000 1.227 233 N HN 0.022 nan 8.380 nan 0.000 0.488 234 N N 1.941 120.704 118.700 0.105 0.000 2.223 234 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 234 N C 1.096 176.589 175.510 -0.029 0.000 1.016 234 N CA 1.246 54.349 53.050 0.088 0.000 0.863 234 N CB 0.232 38.734 38.487 0.025 0.000 0.983 234 N HN 0.392 nan 8.380 nan 0.000 0.429 235 S N -1.013 114.577 115.700 -0.183 0.000 2.382 235 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 235 S C 1.957 176.070 174.600 -0.811 0.000 1.027 235 S CA 0.941 58.797 58.200 -0.573 0.000 0.991 235 S CB -0.185 62.550 63.200 -0.774 0.000 0.823 235 S HN 0.183 nan 8.310 nan 0.000 0.469 236 V N -0.175 119.417 119.914 -0.537 0.000 2.453 236 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 236 V C 1.835 177.691 176.094 -0.396 0.000 1.048 236 V CA 1.236 63.229 62.300 -0.511 0.000 1.049 236 V CB -0.786 30.837 31.823 -0.334 0.000 0.672 236 V HN 0.567 nan 8.190 nan 0.000 0.457 237 W N 0.584 121.739 121.300 -0.243 0.000 2.388 237 W HA -0.140 4.520 4.660 -0.000 0.000 0.294 237 W C 2.495 178.940 176.519 -0.124 0.000 1.212 237 W CA 1.649 58.865 57.345 -0.214 0.000 1.271 237 W CB -0.503 28.857 29.460 -0.166 0.000 1.126 237 W HN 0.300 nan 8.180 nan 0.000 0.535 238 N N 0.126 118.857 118.700 0.051 0.000 2.142 238 N HA -0.240 4.500 4.740 -0.000 0.000 0.186 238 N C 1.738 177.296 175.510 0.079 0.000 1.023 238 N CA 1.663 54.745 53.050 0.052 0.000 0.852 238 N CB -0.305 38.122 38.487 -0.100 0.000 0.998 238 N HN 0.004 nan 8.380 nan 0.000 0.424 239 Q N 0.789 120.519 119.800 -0.117 0.000 2.084 239 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 239 Q C 2.090 178.218 176.000 0.213 0.000 0.978 239 Q CA 1.436 57.259 55.803 0.034 0.000 0.844 239 Q CB -0.249 28.411 28.738 -0.130 0.000 0.898 239 Q HN 0.322 nan 8.270 nan 0.000 0.426 240 R N -0.950 119.585 120.500 0.058 0.000 2.083 240 R HA -0.217 4.123 4.340 -0.000 0.000 0.237 240 R C 2.371 178.826 176.300 0.259 0.000 1.137 240 R CA 1.746 57.870 56.100 0.041 0.000 0.951 240 R CB -0.506 29.656 30.300 -0.230 0.000 0.851 240 R HN 0.515 nan 8.270 nan 0.000 0.434 241 H N -0.428 118.857 119.070 0.359 0.000 2.423 241 H HA -0.167 4.389 4.556 -0.000 0.000 0.297 241 H C 1.778 177.339 175.328 0.388 0.000 1.075 241 H CA 1.701 58.065 56.048 0.525 0.000 1.342 241 H CB -0.154 29.922 29.762 0.523 0.000 1.395 241 H HN 0.259 nan 8.280 nan 0.000 0.530 242 F N 1.008 121.139 119.950 0.302 0.000 2.113 242 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 242 F C 2.283 178.210 175.800 0.210 0.000 1.103 242 F CA 1.332 59.487 58.000 0.258 0.000 1.248 242 F CB -0.763 38.387 39.000 0.250 0.000 0.999 242 F HN -0.050 nan 8.300 nan 0.000 0.475 243 V N 1.132 121.120 119.914 0.124 0.000 2.237 243 V HA -0.314 3.806 4.120 -0.000 0.000 0.245 243 V C 2.512 178.462 176.094 -0.241 0.000 1.046 243 V CA 2.303 64.605 62.300 0.004 0.000 1.007 243 V CB -0.691 31.226 31.823 0.156 0.000 0.638 243 V HN 0.375 nan 8.190 nan 0.000 0.445 244 I N 1.197 121.645 120.570 -0.202 0.000 2.163 244 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 244 I C 2.617 178.433 176.117 -0.502 0.000 1.085 244 I CA 2.052 63.115 61.300 -0.395 0.000 1.347 244 I CB -0.578 37.120 38.000 -0.504 0.000 1.044 244 I HN 0.494 nan 8.210 nan 0.000 0.408 245 S N 0.212 115.669 115.700 -0.404 0.000 2.507 245 S HA -0.074 4.396 4.470 -0.000 0.000 0.235 245 S C 1.466 175.864 174.600 -0.337 0.000 0.988 245 S CA 0.828 58.849 58.200 -0.298 0.000 0.944 245 S CB -0.381 62.700 63.200 -0.198 0.000 0.762 245 S HN 0.446 nan 8.310 nan 0.000 0.526 246 N N 1.063 119.445 118.700 -0.529 0.000 2.236 246 N HA 0.114 4.853 4.740 -0.000 0.000 0.196 246 N C 1.117 176.060 175.510 -0.946 0.000 1.114 246 N CA 1.083 53.673 53.050 -0.766 0.000 0.859 246 N CB 0.834 38.624 38.487 -1.162 0.000 0.982 246 N HN 0.803 nan 8.380 nan 0.000 0.493 247 T N -2.601 111.524 114.554 -0.715 0.000 3.066 247 T HA -0.007 4.343 4.350 -0.000 0.000 0.176 247 T C 1.963 176.432 174.700 -0.385 0.000 0.826 247 T CA 0.909 62.655 62.100 -0.591 0.000 1.280 247 T CB -0.724 67.849 68.868 -0.492 0.000 2.214 247 T HN 0.004 nan 8.240 nan 0.000 0.399 248 T N -0.288 114.068 114.554 -0.331 0.000 2.821 248 T HA 0.386 4.736 4.350 -0.000 0.000 0.267 248 T C 1.525 176.068 174.700 -0.261 0.000 1.046 248 T CA 1.137 63.080 62.100 -0.262 0.000 1.139 248 T CB -1.414 67.308 68.868 -0.242 0.000 0.871 248 T HN 1.775 nan 8.240 nan 0.000 0.454 249 G N 0.222 108.814 108.800 -0.347 0.000 2.728 249 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.294 249 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.294 249 G C -0.208 174.486 174.900 -0.343 0.000 1.342 249 G CA -0.134 44.801 45.100 -0.275 0.000 0.866 249 G HN 0.373 nan 8.290 nan 0.000 0.534 250 Y N 0.413 120.661 120.300 -0.087 0.000 2.481 250 Y HA 0.271 4.821 4.550 -0.000 0.000 0.247 250 Y C 2.735 178.619 175.900 -0.027 0.000 1.151 250 Y CA 0.936 59.001 58.100 -0.057 0.000 1.238 250 Y CB 0.700 39.127 38.460 -0.055 0.000 1.179 250 Y HN 0.739 nan 8.280 nan 0.000 0.524 251 S N -1.129 114.625 115.700 0.091 0.000 2.515 251 S HA -0.118 4.352 4.470 -0.000 0.000 0.231 251 S C 0.592 175.216 174.600 0.039 0.000 0.987 251 S CA 0.529 58.767 58.200 0.064 0.000 0.936 251 S CB -0.259 62.961 63.200 0.034 0.000 0.766 251 S HN 0.302 nan 8.310 nan 0.000 0.528 252 D N 1.725 122.132 120.400 0.012 0.000 2.352 252 D HA 0.213 4.853 4.640 -0.000 0.000 0.245 252 D C 1.061 177.375 176.300 0.024 0.000 1.224 252 D CA -0.344 53.656 54.000 -0.000 0.000 0.879 252 D CB 0.542 41.319 40.800 -0.038 0.000 1.057 252 D HN 0.148 nan 8.370 nan 0.000 0.491 253 R N 2.840 123.364 120.500 0.040 0.000 2.154 253 R HA -0.214 4.126 4.340 -0.000 0.000 0.248 253 R C 1.809 178.136 176.300 0.045 0.000 1.155 253 R CA 1.603 57.738 56.100 0.059 0.000 0.979 253 R CB -0.131 30.205 30.300 0.060 0.000 0.869 253 R HN 0.514 nan 8.270 nan 0.000 0.452 254 A N 0.335 123.168 122.820 0.022 0.000 1.968 254 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 254 A C 2.292 179.881 177.584 0.008 0.000 1.169 254 A CA 1.080 53.125 52.037 0.013 0.000 0.638 254 A CB -0.155 18.844 19.000 -0.002 0.000 0.812 254 A HN 0.114 nan 8.150 nan 0.000 0.446 255 V N -0.395 119.515 119.914 -0.006 0.000 2.323 255 V HA -0.170 3.950 4.120 -0.000 0.000 0.244 255 V C 2.431 178.550 176.094 0.041 0.000 1.041 255 V CA 1.676 63.960 62.300 -0.027 0.000 1.025 255 V CB -0.750 31.009 31.823 -0.106 0.000 0.656 255 V HN 0.557 nan 8.190 nan 0.000 0.451 256 L N 0.560 121.834 121.223 0.086 0.000 2.012 256 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 256 L C 2.455 179.375 176.870 0.083 0.000 1.073 256 L CA 2.381 57.302 54.840 0.136 0.000 0.748 256 L CB -0.719 41.408 42.059 0.114 0.000 0.891 256 L HN 0.470 nan 8.230 nan 0.000 0.431 257 E N -0.694 119.542 120.200 0.060 0.000 2.077 257 E HA -0.293 4.057 4.350 -0.000 0.000 0.193 257 E C 2.441 179.077 176.600 0.059 0.000 0.989 257 E CA 1.136 57.564 56.400 0.047 0.000 0.800 257 E CB -0.198 29.529 29.700 0.044 0.000 0.746 257 E HN 0.475 nan 8.360 nan 0.000 0.452 258 R N 0.278 120.814 120.500 0.060 0.000 2.091 258 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 258 R C 2.077 178.457 176.300 0.132 0.000 1.136 258 R CA 1.623 57.765 56.100 0.069 0.000 0.959 258 R CB -0.015 30.301 30.300 0.027 0.000 0.856 258 R HN 0.135 nan 8.270 nan 0.000 0.437 259 E N 0.121 120.417 120.200 0.161 0.000 2.047 259 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 259 E C 2.106 178.887 176.600 0.302 0.000 0.987 259 E CA 1.072 57.649 56.400 0.296 0.000 0.799 259 E CB -0.290 29.650 29.700 0.400 0.000 0.752 259 E HN 0.183 nan 8.360 nan 0.000 0.449 260 V N 1.181 121.183 119.914 0.147 0.000 2.343 260 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 260 V C 2.555 178.675 176.094 0.044 0.000 1.051 260 V CA 1.926 64.254 62.300 0.047 0.000 1.036 260 V CB -0.439 31.351 31.823 -0.056 0.000 0.654 260 V HN 0.208 nan 8.190 nan 0.000 0.451 261 Q N -0.908 118.932 119.800 0.067 0.000 2.084 261 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 261 Q C 2.083 178.130 176.000 0.077 0.000 0.978 261 Q CA 2.107 57.938 55.803 0.045 0.000 0.844 261 Q CB -0.493 28.278 28.738 0.054 0.000 0.898 261 Q HN 0.757 nan 8.270 nan 0.000 0.426 262 Y N 0.073 120.396 120.300 0.038 0.000 2.181 262 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 262 Y C 2.057 178.007 175.900 0.083 0.000 1.146 262 Y CA 2.128 60.258 58.100 0.051 0.000 1.164 262 Y CB -0.441 38.060 38.460 0.067 0.000 0.982 262 Y HN 0.111 nan 8.280 nan 0.000 0.515 263 T N 1.200 115.857 114.554 0.171 0.000 2.777 263 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 263 T C 2.027 176.615 174.700 -0.187 0.000 1.040 263 T CA 1.681 63.829 62.100 0.080 0.000 1.141 263 T CB -0.557 68.428 68.868 0.195 0.000 0.868 263 T HN 0.313 nan 8.240 nan 0.000 0.444 264 L N 0.930 122.036 121.223 -0.195 0.000 2.127 264 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 264 L C 2.835 179.571 176.870 -0.224 0.000 1.089 264 L CA 1.039 55.717 54.840 -0.269 0.000 0.757 264 L CB -0.519 41.413 42.059 -0.212 0.000 0.899 264 L HN 0.184 nan 8.230 nan 0.000 0.434 265 E N -0.381 119.707 120.200 -0.187 0.000 2.106 265 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 265 E C 2.244 178.734 176.600 -0.182 0.000 0.984 265 E CA 1.085 57.383 56.400 -0.170 0.000 0.806 265 E CB -0.172 29.429 29.700 -0.165 0.000 0.750 265 E HN 0.405 nan 8.360 nan 0.000 0.458 266 M N 0.132 119.588 119.600 -0.240 0.000 2.200 266 M HA 0.000 4.480 4.480 -0.000 0.000 0.265 266 M C 2.434 178.663 176.300 -0.117 0.000 1.066 266 M CA 0.845 56.050 55.300 -0.158 0.000 1.127 266 M CB -0.733 31.829 32.600 -0.063 0.000 1.379 266 M HN 0.063 nan 8.290 nan 0.000 0.420 267 I N 0.622 121.060 120.570 -0.220 0.000 2.315 267 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 267 I C 2.871 178.963 176.117 -0.042 0.000 1.117 267 I CA 1.649 62.804 61.300 -0.241 0.000 1.404 267 I CB -0.666 36.993 38.000 -0.568 0.000 1.071 267 I HN 0.330 nan 8.210 nan 0.000 0.419 268 K N 0.690 121.050 120.400 -0.067 0.000 2.147 268 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 268 K C 1.829 178.517 176.600 0.146 0.000 1.049 268 K CA 1.345 57.655 56.287 0.039 0.000 0.936 268 K CB -0.990 31.456 32.500 -0.090 0.000 0.722 268 K HN 0.150 nan 8.250 nan 0.000 0.446 269 L N -0.451 120.804 121.223 0.053 0.000 2.109 269 L HA 0.083 4.423 4.340 -0.000 0.000 0.207 269 L C 0.529 177.445 176.870 0.077 0.000 1.086 269 L CA 1.063 55.936 54.840 0.056 0.000 0.760 269 L CB 0.517 42.585 42.059 0.015 0.000 0.910 269 L HN 0.164 nan 8.230 nan 0.000 0.437 270 V N 0.729 120.695 119.914 0.087 0.000 2.558 270 V HA 0.198 4.318 4.120 -0.000 0.000 0.261 270 V C -1.574 174.619 176.094 0.165 0.000 0.958 270 V CA -0.768 61.602 62.300 0.117 0.000 0.852 270 V CB 1.329 33.213 31.823 0.102 0.000 1.067 270 V HN 0.033 nan 8.190 nan 0.000 0.468 271 P HA -0.180 nan 4.420 nan 0.000 0.217 271 P C 0.539 178.126 177.300 0.478 0.000 1.148 271 P CA 1.235 64.550 63.100 0.358 0.000 0.828 271 P CB 0.290 32.193 31.700 0.339 0.000 0.783 272 H N 0.269 119.515 119.070 0.294 0.000 2.726 272 H HA 0.394 4.950 4.556 -0.000 0.000 0.244 272 H C -0.612 174.906 175.328 0.317 0.000 1.669 272 H CA -0.473 55.794 56.048 0.364 0.000 1.293 272 H CB -1.088 28.809 29.762 0.226 0.000 1.640 272 H HN -0.113 nan 8.280 nan 0.000 0.553 273 N N 2.418 121.195 118.700 0.127 0.000 2.594 273 N HA 0.015 4.755 4.740 -0.000 0.000 0.280 273 N C 0.560 175.853 175.510 -0.362 0.000 1.156 273 N CA -0.404 52.595 53.050 -0.085 0.000 0.831 273 N CB 0.938 39.403 38.487 -0.036 0.000 1.379 273 N HN 0.634 nan 8.380 nan 0.000 0.536 274 E N 1.328 121.094 120.200 -0.724 0.000 2.118 274 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 274 E C 0.706 177.035 176.600 -0.452 0.000 0.992 274 E CA 1.281 57.141 56.400 -0.900 0.000 0.804 274 E CB 0.331 29.631 29.700 -0.668 0.000 0.741 274 E HN 0.602 nan 8.360 nan 0.000 0.458 275 S N 0.304 115.761 115.700 -0.406 0.000 2.359 275 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 275 S C 2.030 176.080 174.600 -0.916 0.000 1.035 275 S CA 1.167 59.062 58.200 -0.509 0.000 1.018 275 S CB -0.294 62.651 63.200 -0.425 0.000 0.876 275 S HN 0.482 nan 8.310 nan 0.000 0.448 276 A N 0.436 122.584 122.820 -1.120 0.000 1.877 276 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 276 A C 1.867 179.017 177.584 -0.724 0.000 1.186 276 A CA 1.367 52.586 52.037 -1.365 0.000 0.620 276 A CB -1.078 17.344 19.000 -0.963 0.000 0.822 276 A HN 0.675 nan 8.150 nan 0.000 0.443 277 W N 0.394 121.437 121.300 -0.428 0.000 2.363 277 W HA -0.112 4.547 4.660 -0.000 0.000 0.296 277 W C 2.110 178.566 176.519 -0.106 0.000 1.212 277 W CA 1.067 58.293 57.345 -0.199 0.000 1.260 277 W CB -0.254 29.109 29.460 -0.161 0.000 1.131 277 W HN 0.319 nan 8.180 nan 0.000 0.530 278 N N -0.826 117.876 118.700 0.004 0.000 2.188 278 N HA -0.217 4.523 4.740 -0.000 0.000 0.184 278 N C 1.368 176.882 175.510 0.006 0.000 1.018 278 N CA 1.338 54.389 53.050 0.001 0.000 0.858 278 N CB -1.027 37.423 38.487 -0.061 0.000 0.989 278 N HN 0.224 nan 8.380 nan 0.000 0.426 279 Y N 1.394 121.588 120.300 -0.177 0.000 2.133 279 Y HA -0.114 4.436 4.550 -0.000 0.000 0.287 279 Y C 2.252 178.134 175.900 -0.030 0.000 1.134 279 Y CA 0.995 59.050 58.100 -0.075 0.000 1.133 279 Y CB -0.651 37.783 38.460 -0.044 0.000 0.987 279 Y HN -0.030 nan 8.280 nan 0.000 0.502 280 L N 1.249 122.452 121.223 -0.034 0.000 2.013 280 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 280 L C 2.441 179.355 176.870 0.073 0.000 1.073 280 L CA 2.401 57.213 54.840 -0.046 0.000 0.753 280 L CB -0.985 41.017 42.059 -0.096 0.000 0.890 280 L HN 0.298 nan 8.230 nan 0.000 0.432 281 K N -1.113 119.425 120.400 0.230 0.000 2.097 281 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 281 K C 2.009 178.561 176.600 -0.080 0.000 1.050 281 K CA 1.170 57.514 56.287 0.095 0.000 0.938 281 K CB -0.572 31.927 32.500 -0.000 0.000 0.718 281 K HN 0.498 nan 8.250 nan 0.000 0.442 282 G N 2.155 110.881 108.800 -0.123 0.000 2.440 282 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 282 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 282 G C 1.454 176.195 174.900 -0.265 0.000 1.154 282 G CA 1.193 46.177 45.100 -0.193 0.000 0.767 282 G HN 0.547 nan 8.290 nan 0.000 0.552 283 I N -2.373 117.955 120.570 -0.403 0.000 3.564 283 I HA 0.319 4.489 4.170 -0.000 0.000 0.294 283 I C 1.767 177.700 176.117 -0.306 0.000 1.289 283 I CA 0.591 61.580 61.300 -0.517 0.000 1.325 283 I CB 0.008 37.502 38.000 -0.843 0.000 1.039 283 I HN 0.108 nan 8.210 nan 0.000 0.474 284 L N 0.551 121.659 121.223 -0.192 0.000 2.685 284 L HA 0.088 4.428 4.340 -0.000 0.000 0.235 284 L C 2.633 179.491 176.870 -0.021 0.000 1.070 284 L CA 0.330 55.106 54.840 -0.108 0.000 0.888 284 L CB -0.328 41.651 42.059 -0.132 0.000 1.203 284 L HN 0.252 nan 8.230 nan 0.000 0.499 285 Q N 0.588 120.350 119.800 -0.064 0.000 2.173 285 Q HA -0.273 4.067 4.340 -0.000 0.000 0.208 285 Q C 0.809 176.801 176.000 -0.013 0.000 0.989 285 Q CA 2.275 58.046 55.803 -0.053 0.000 0.872 285 Q CB -0.302 28.386 28.738 -0.084 0.000 0.909 285 Q HN 0.376 nan 8.270 nan 0.000 0.420 286 D N 0.312 120.705 120.400 -0.012 0.000 2.289 286 D HA -0.045 4.595 4.640 -0.000 0.000 0.207 286 D C 1.871 178.192 176.300 0.035 0.000 0.966 286 D CA 0.599 54.604 54.000 0.008 0.000 0.868 286 D CB 0.033 40.835 40.800 0.003 0.000 0.943 286 D HN 0.379 nan 8.370 nan 0.000 0.514 287 R N 0.342 120.884 120.500 0.069 0.000 2.153 287 R HA 0.209 4.549 4.340 -0.000 0.000 0.218 287 R C 0.948 177.312 176.300 0.106 0.000 1.072 287 R CA 0.722 56.890 56.100 0.115 0.000 0.990 287 R CB -0.104 30.336 30.300 0.233 0.000 0.889 287 R HN 0.062 nan 8.270 nan 0.000 0.452 288 G N 1.475 110.344 108.800 0.116 0.000 3.224 288 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.684 288 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.684 288 G C 0.294 175.289 174.900 0.158 0.000 1.180 288 G CA -0.606 44.542 45.100 0.080 0.000 1.099 288 G HN 0.107 nan 8.290 nan 0.000 0.476 289 L N 1.523 122.822 121.223 0.126 0.000 2.127 289 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 289 L C 3.036 180.019 176.870 0.189 0.000 1.089 289 L CA 2.160 57.110 54.840 0.184 0.000 0.757 289 L CB -0.415 41.657 42.059 0.021 0.000 0.899 289 L HN 0.862 nan 8.230 nan 0.000 0.434 290 S N -0.546 115.203 115.700 0.081 0.000 2.555 290 S HA -0.102 4.368 4.470 -0.000 0.000 0.230 290 S C 1.805 176.400 174.600 -0.007 0.000 0.978 290 S CA 0.334 58.562 58.200 0.047 0.000 0.934 290 S CB -0.284 62.930 63.200 0.023 0.000 0.766 290 S HN 0.407 nan 8.310 nan 0.000 0.533 291 R N -0.233 120.210 120.500 -0.096 0.000 2.313 291 R HA 0.169 4.509 4.340 -0.000 0.000 0.199 291 R C -0.579 175.397 176.300 -0.541 0.000 0.958 291 R CA 0.332 56.233 56.100 -0.332 0.000 1.047 291 R CB -0.032 29.983 30.300 -0.475 0.000 0.955 291 R HN 0.514 nan 8.270 nan 0.000 0.481 292 Y N 0.473 120.791 120.300 0.031 0.000 2.836 292 Y HA 0.228 4.778 4.550 -0.000 0.000 0.359 292 Y C -1.521 174.398 175.900 0.032 0.000 1.060 292 Y CA -2.724 55.396 58.100 0.033 0.000 1.161 292 Y CB 0.807 39.294 38.460 0.045 0.000 1.225 292 Y HN -0.029 nan 8.280 nan 0.000 0.621 293 P HA -0.234 nan 4.420 nan 0.000 0.217 293 P C 0.658 178.005 177.300 0.079 0.000 1.151 293 P CA 1.663 64.806 63.100 0.072 0.000 0.849 293 P CB 0.605 32.327 31.700 0.037 0.000 0.787 294 N N -0.575 118.177 118.700 0.087 0.000 2.331 294 N HA -0.074 4.666 4.740 -0.000 0.000 0.180 294 N C 1.752 177.296 175.510 0.057 0.000 1.019 294 N CA 0.399 53.488 53.050 0.064 0.000 0.881 294 N CB -1.072 37.451 38.487 0.060 0.000 0.972 294 N HN 0.119 nan 8.380 nan 0.000 0.435 295 L N 0.435 121.710 121.223 0.087 0.000 2.027 295 L HA 0.012 4.352 4.340 -0.000 0.000 0.206 295 L C 1.921 178.812 176.870 0.035 0.000 1.074 295 L CA 1.136 56.004 54.840 0.047 0.000 0.745 295 L CB -0.879 41.229 42.059 0.082 0.000 0.898 295 L HN 0.083 nan 8.230 nan 0.000 0.433 296 L N 0.090 121.353 121.223 0.068 0.000 1.990 296 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 296 L C 2.135 179.023 176.870 0.031 0.000 1.072 296 L CA 2.228 57.093 54.840 0.043 0.000 0.755 296 L CB -1.215 40.875 42.059 0.051 0.000 0.889 296 L HN 0.475 nan 8.230 nan 0.000 0.432 297 N N -1.331 117.391 118.700 0.038 0.000 2.084 297 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 297 N C 1.773 177.292 175.510 0.015 0.000 1.030 297 N CA 1.359 54.428 53.050 0.031 0.000 0.849 297 N CB -0.172 38.334 38.487 0.031 0.000 1.012 297 N HN 0.543 nan 8.380 nan 0.000 0.423 298 Q N 0.591 120.392 119.800 0.002 0.000 2.124 298 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 298 Q C 2.118 178.103 176.000 -0.025 0.000 0.977 298 Q CA 0.919 56.710 55.803 -0.020 0.000 0.850 298 Q CB -0.027 28.688 28.738 -0.040 0.000 0.901 298 Q HN 0.457 nan 8.270 nan 0.000 0.429 299 L N 0.052 121.262 121.223 -0.020 0.000 2.072 299 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 299 L C 2.235 179.117 176.870 0.019 0.000 1.079 299 L CA 0.722 55.560 54.840 -0.002 0.000 0.752 299 L CB -0.323 41.727 42.059 -0.014 0.000 0.906 299 L HN 0.254 nan 8.230 nan 0.000 0.436 300 L N -0.315 120.920 121.223 0.020 0.000 2.131 300 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 300 L C 1.680 178.568 176.870 0.030 0.000 1.092 300 L CA 1.023 55.882 54.840 0.032 0.000 0.759 300 L CB -0.498 41.589 42.059 0.046 0.000 0.903 300 L HN 0.255 nan 8.230 nan 0.000 0.435 301 D N -0.525 119.887 120.400 0.021 0.000 2.347 301 D HA -0.037 4.603 4.640 -0.000 0.000 0.215 301 D C 2.134 178.449 176.300 0.025 0.000 0.976 301 D CA 0.699 54.710 54.000 0.019 0.000 0.884 301 D CB 0.200 41.003 40.800 0.005 0.000 0.915 301 D HN 0.265 nan 8.370 nan 0.000 0.526 302 L N -0.301 120.940 121.223 0.029 0.000 2.354 302 L HA 0.061 4.401 4.340 -0.000 0.000 0.212 302 L C 2.242 179.177 176.870 0.108 0.000 1.091 302 L CA 0.210 55.085 54.840 0.058 0.000 0.828 302 L CB -0.081 42.001 42.059 0.039 0.000 0.973 302 L HN -0.047 nan 8.230 nan 0.000 0.461 303 Q N 0.574 120.416 119.800 0.069 0.000 2.118 303 Q HA -0.250 4.089 4.340 -0.000 0.000 0.211 303 Q C -0.416 175.616 176.000 0.053 0.000 0.998 303 Q CA 2.291 58.124 55.803 0.050 0.000 0.872 303 Q CB -0.836 27.918 28.738 0.027 0.000 0.925 303 Q HN 0.351 nan 8.270 nan 0.000 0.414 304 P HA -0.211 nan 4.420 nan 0.000 0.214 304 P C 1.285 178.617 177.300 0.053 0.000 1.169 304 P CA 2.426 65.555 63.100 0.047 0.000 0.908 304 P CB -0.039 31.690 31.700 0.050 0.000 0.791 305 S N -2.625 113.133 115.700 0.097 0.000 2.559 305 S HA -0.008 4.462 4.470 -0.000 0.000 0.212 305 S C 1.361 175.987 174.600 0.044 0.000 0.994 305 S CA 0.037 58.272 58.200 0.058 0.000 0.903 305 S CB -1.514 61.721 63.200 0.057 0.000 0.861 305 S HN 0.112 nan 8.310 nan 0.000 0.601 306 H N 2.351 121.450 119.070 0.049 0.000 3.269 306 H HA 0.504 5.060 4.556 -0.000 0.000 0.285 306 H C 0.581 175.968 175.328 0.099 0.000 1.108 306 H CA 0.202 56.299 56.048 0.082 0.000 1.219 306 H CB -0.895 28.925 29.762 0.097 0.000 1.295 306 H HN 0.324 nan 8.280 nan 0.000 0.673 307 S N 0.792 116.572 115.700 0.132 0.000 2.600 307 S HA 0.462 4.932 4.470 -0.000 0.000 0.265 307 S C 0.297 174.927 174.600 0.050 0.000 1.325 307 S CA 0.077 58.316 58.200 0.066 0.000 1.002 307 S CB 0.392 63.599 63.200 0.012 0.000 0.921 307 S HN 0.624 nan 8.310 nan 0.000 0.554 308 S N 1.379 117.052 115.700 -0.044 0.000 2.633 308 S HA 0.386 4.856 4.470 -0.000 0.000 0.271 308 S C -2.740 171.689 174.600 -0.285 0.000 1.112 308 S CA -0.834 57.312 58.200 -0.091 0.000 0.828 308 S CB 1.055 64.268 63.200 0.021 0.000 1.086 308 S HN 0.451 nan 8.310 nan 0.000 0.461 309 P HA -0.077 nan 4.420 nan 0.000 0.220 309 P C 1.072 178.071 177.300 -0.501 0.000 1.148 309 P CA 1.251 64.086 63.100 -0.442 0.000 0.803 309 P CB -0.307 31.144 31.700 -0.415 0.000 0.782 310 Y N -0.115 119.928 120.300 -0.430 0.000 2.181 310 Y HA -0.127 4.423 4.550 -0.000 0.000 0.288 310 Y C 2.843 178.145 175.900 -0.997 0.000 1.146 310 Y CA 0.327 58.007 58.100 -0.701 0.000 1.164 310 Y CB -1.055 36.758 38.460 -1.077 0.000 0.982 310 Y HN -0.141 nan 8.280 nan 0.000 0.515 311 L N -0.140 120.446 121.223 -1.061 0.000 2.017 311 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 311 L C 2.108 178.772 176.870 -0.343 0.000 1.073 311 L CA 1.179 55.484 54.840 -0.891 0.000 0.745 311 L CB -0.347 41.428 42.059 -0.474 0.000 0.894 311 L HN 0.200 nan 8.230 nan 0.000 0.432 312 I N 0.656 121.047 120.570 -0.298 0.000 2.208 312 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 312 I C 2.886 178.867 176.117 -0.227 0.000 1.097 312 I CA 1.591 62.753 61.300 -0.231 0.000 1.363 312 I CB -1.949 35.882 38.000 -0.282 0.000 1.051 312 I HN 0.342 nan 8.210 nan 0.000 0.413 313 A N 0.324 122.994 122.820 -0.250 0.000 1.933 313 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 313 A C 2.336 179.898 177.584 -0.037 0.000 1.175 313 A CA 1.238 53.184 52.037 -0.151 0.000 0.628 313 A CB -1.030 17.990 19.000 0.033 0.000 0.814 313 A HN 0.361 nan 8.150 nan 0.000 0.444 314 F N 0.429 120.286 119.950 -0.155 0.000 2.102 314 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 314 F C 2.030 177.759 175.800 -0.118 0.000 1.105 314 F CA 1.769 59.727 58.000 -0.070 0.000 1.239 314 F CB -0.162 38.834 39.000 -0.007 0.000 0.991 314 F HN 0.143 nan 8.300 nan 0.000 0.474 315 L N -0.740 120.526 121.223 0.072 0.000 2.012 315 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 315 L C 2.333 179.031 176.870 -0.286 0.000 1.073 315 L CA 1.161 55.895 54.840 -0.177 0.000 0.748 315 L CB -1.055 40.905 42.059 -0.164 0.000 0.891 315 L HN 0.006 nan 8.230 nan 0.000 0.431 316 V N -0.144 119.710 119.914 -0.100 0.000 2.287 316 V HA -0.329 3.790 4.120 -0.000 0.000 0.248 316 V C 2.159 178.247 176.094 -0.010 0.000 1.053 316 V CA 2.068 64.373 62.300 0.008 0.000 1.027 316 V CB -0.585 31.226 31.823 -0.020 0.000 0.646 316 V HN 0.470 nan 8.190 nan 0.000 0.447 317 D N -0.241 120.113 120.400 -0.077 0.000 2.178 317 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 317 D C 2.085 178.309 176.300 -0.127 0.000 0.980 317 D CA 1.277 55.212 54.000 -0.109 0.000 0.842 317 D CB -0.088 40.578 40.800 -0.222 0.000 0.948 317 D HN 0.422 nan 8.370 nan 0.000 0.472 318 I N -0.003 120.461 120.570 -0.176 0.000 2.163 318 I HA -0.279 3.891 4.170 -0.000 0.000 0.240 318 I C 2.261 178.340 176.117 -0.064 0.000 1.081 318 I CA 0.996 62.216 61.300 -0.134 0.000 1.353 318 I CB -0.396 37.503 38.000 -0.169 0.000 1.054 318 I HN 0.032 nan 8.210 nan 0.000 0.407 319 Y N 0.767 121.064 120.300 -0.006 0.000 2.207 319 Y HA -0.308 4.242 4.550 -0.000 0.000 0.287 319 Y C 2.712 178.573 175.900 -0.064 0.000 1.156 319 Y CA 1.294 59.375 58.100 -0.032 0.000 1.182 319 Y CB -0.229 38.210 38.460 -0.034 0.000 0.979 319 Y HN 0.251 nan 8.280 nan 0.000 0.521 320 E N 0.609 120.866 120.200 0.096 0.000 2.110 320 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 320 E C 1.548 178.147 176.600 -0.002 0.000 0.988 320 E CA 1.468 57.886 56.400 0.030 0.000 0.804 320 E CB -0.106 29.624 29.700 0.050 0.000 0.745 320 E HN 0.398 nan 8.360 nan 0.000 0.458 321 D N -0.419 119.984 120.400 0.004 0.000 2.178 321 D HA -0.137 4.503 4.640 -0.000 0.000 0.202 321 D C 1.987 178.284 176.300 -0.004 0.000 0.974 321 D CA 1.147 55.147 54.000 0.001 0.000 0.841 321 D CB 0.085 40.884 40.800 -0.001 0.000 0.953 321 D HN 0.217 nan 8.370 nan 0.000 0.478 322 M N -0.453 119.152 119.600 0.008 0.000 2.067 322 M HA -0.119 4.361 4.480 -0.000 0.000 0.260 322 M C 2.245 178.510 176.300 -0.058 0.000 1.069 322 M CA 1.098 56.399 55.300 0.002 0.000 1.117 322 M CB -0.326 32.307 32.600 0.057 0.000 1.334 322 M HN 0.104 nan 8.290 nan 0.000 0.407 323 L N -0.395 120.744 121.223 -0.140 0.000 2.127 323 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 323 L C 2.273 179.012 176.870 -0.218 0.000 1.089 323 L CA 1.033 55.672 54.840 -0.334 0.000 0.757 323 L CB -0.708 40.869 42.059 -0.803 0.000 0.899 323 L HN 0.280 nan 8.230 nan 0.000 0.434 324 E N 0.407 120.555 120.200 -0.086 0.000 2.150 324 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 324 E C 0.598 177.209 176.600 0.017 0.000 0.985 324 E CA 0.711 57.128 56.400 0.029 0.000 0.814 324 E CB 0.119 29.840 29.700 0.035 0.000 0.752 324 E HN 0.364 nan 8.360 nan 0.000 0.466 325 N N 0.879 119.574 118.700 -0.008 0.000 3.025 325 N HA 0.059 4.799 4.740 -0.000 0.000 0.315 325 N C -0.735 174.769 175.510 -0.010 0.000 1.511 325 N CA 0.603 53.651 53.050 -0.004 0.000 1.097 325 N CB 0.545 39.027 38.487 -0.008 0.000 1.395 325 N HN 0.176 nan 8.380 nan 0.000 0.511 326 Q N -0.400 119.397 119.800 -0.005 0.000 2.368 326 Q HA -0.210 4.129 4.340 -0.000 0.000 0.371 326 Q C 0.997 176.988 176.000 -0.014 0.000 1.284 326 Q CA 1.088 56.887 55.803 -0.006 0.000 1.193 326 Q CB -2.726 26.014 28.738 0.004 0.000 1.376 326 Q HN 0.742 nan 8.270 nan 0.000 0.320 327 C N -1.360 117.925 119.300 -0.025 0.000 2.641 327 C HA 0.830 5.290 4.460 -0.000 0.000 0.318 327 C C 0.825 175.804 174.990 -0.019 0.000 1.490 327 C CA -0.178 58.828 59.018 -0.019 0.000 2.260 327 C CB 0.592 28.321 27.740 -0.018 0.000 2.103 327 C HN 1.276 nan 8.230 nan 0.000 0.641 328 D N 0.475 120.866 120.400 -0.015 0.000 2.210 328 D HA 0.439 5.079 4.640 -0.000 0.000 0.249 328 D C 0.193 176.480 176.300 -0.023 0.000 1.078 328 D CA -0.309 53.681 54.000 -0.016 0.000 0.875 328 D CB 0.062 40.856 40.800 -0.010 0.000 1.175 328 D HN 0.828 nan 8.370 nan 0.000 0.440 329 N N 0.616 119.301 118.700 -0.026 0.000 2.816 329 N HA -0.169 4.571 4.740 -0.000 0.000 0.247 329 N C 1.181 176.662 175.510 -0.049 0.000 1.100 329 N CA 0.870 53.899 53.050 -0.035 0.000 0.687 329 N CB -0.952 37.512 38.487 -0.038 0.000 1.003 329 N HN 0.801 nan 8.380 nan 0.000 0.554 330 K N 0.930 121.304 120.400 -0.044 0.000 2.052 330 K HA -0.298 4.022 4.320 -0.000 0.000 0.215 330 K C 2.097 178.661 176.600 -0.061 0.000 1.053 330 K CA 2.690 58.943 56.287 -0.057 0.000 0.934 330 K CB -0.022 32.458 32.500 -0.034 0.000 0.717 330 K HN 0.514 nan 8.250 nan 0.000 0.450 331 E N 0.933 121.108 120.200 -0.041 0.000 2.118 331 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 331 E C 1.564 178.126 176.600 -0.063 0.000 0.992 331 E CA 1.967 58.343 56.400 -0.040 0.000 0.804 331 E CB -0.871 28.813 29.700 -0.027 0.000 0.741 331 E HN 0.686 nan 8.360 nan 0.000 0.458 332 D N -0.791 119.565 120.400 -0.073 0.000 2.149 332 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 332 D C 1.806 178.013 176.300 -0.155 0.000 0.972 332 D CA 0.850 54.792 54.000 -0.095 0.000 0.835 332 D CB 0.027 40.779 40.800 -0.080 0.000 0.966 332 D HN 0.333 nan 8.370 nan 0.000 0.476 333 I N 0.627 121.098 120.570 -0.166 0.000 2.202 333 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 333 I C 2.343 178.298 176.117 -0.270 0.000 1.091 333 I CA 0.618 61.759 61.300 -0.265 0.000 1.368 333 I CB -1.172 36.725 38.000 -0.171 0.000 1.058 333 I HN 0.233 nan 8.210 nan 0.000 0.410 334 L N 1.687 122.815 121.223 -0.159 0.000 2.081 334 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 334 L C 2.046 178.853 176.870 -0.105 0.000 1.080 334 L CA 1.917 56.694 54.840 -0.104 0.000 0.754 334 L CB -0.854 41.179 42.059 -0.043 0.000 0.893 334 L HN 0.263 nan 8.230 nan 0.000 0.433 335 N N -0.331 118.295 118.700 -0.122 0.000 2.300 335 N HA -0.125 4.615 4.740 -0.000 0.000 0.179 335 N C 1.700 177.124 175.510 -0.145 0.000 1.016 335 N CA 1.093 54.079 53.050 -0.107 0.000 0.876 335 N CB -0.110 38.324 38.487 -0.089 0.000 0.979 335 N HN 0.497 nan 8.380 nan 0.000 0.432 336 K N 1.002 121.249 120.400 -0.255 0.000 2.097 336 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 336 K C 2.097 178.564 176.600 -0.222 0.000 1.050 336 K CA 1.107 57.193 56.287 -0.335 0.000 0.938 336 K CB -0.032 32.020 32.500 -0.746 0.000 0.718 336 K HN 0.085 nan 8.250 nan 0.000 0.442 337 A N 1.682 124.382 122.820 -0.199 0.000 1.841 337 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 337 A C 2.156 179.735 177.584 -0.008 0.000 1.195 337 A CA 1.185 53.235 52.037 0.020 0.000 0.611 337 A CB -0.793 18.235 19.000 0.047 0.000 0.835 337 A HN 0.139 nan 8.150 nan 0.000 0.443 338 L N -0.574 120.629 121.223 -0.033 0.000 2.043 338 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 338 L C 3.150 179.999 176.870 -0.036 0.000 1.075 338 L CA 1.919 56.743 54.840 -0.027 0.000 0.752 338 L CB -1.108 40.934 42.059 -0.029 0.000 0.891 338 L HN 0.651 nan 8.230 nan 0.000 0.432 339 E N 0.727 120.898 120.200 -0.048 0.000 2.085 339 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 339 E C 2.056 178.624 176.600 -0.055 0.000 0.994 339 E CA 1.648 58.019 56.400 -0.047 0.000 0.801 339 E CB -0.850 28.819 29.700 -0.052 0.000 0.743 339 E HN 0.535 nan 8.360 nan 0.000 0.453 340 L N -0.317 120.875 121.223 -0.052 0.000 2.056 340 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 340 L C 2.899 179.659 176.870 -0.184 0.000 1.078 340 L CA 1.190 55.973 54.840 -0.095 0.000 0.749 340 L CB -0.441 41.590 42.059 -0.046 0.000 0.901 340 L HN 0.447 nan 8.230 nan 0.000 0.433 341 C N -0.122 119.093 119.300 -0.142 0.000 2.413 341 C HA -0.185 4.275 4.460 -0.000 0.000 0.276 341 C C 2.789 177.722 174.990 -0.096 0.000 1.248 341 C CA 1.054 59.987 59.018 -0.143 0.000 1.742 341 C CB -0.620 27.125 27.740 0.008 0.000 2.017 341 C HN 0.503 nan 8.230 nan 0.000 0.481 342 E N 0.850 121.016 120.200 -0.057 0.000 2.152 342 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 342 E C 1.846 178.412 176.600 -0.057 0.000 0.983 342 E CA 1.032 57.415 56.400 -0.029 0.000 0.818 342 E CB -0.344 29.344 29.700 -0.020 0.000 0.758 342 E HN 0.613 nan 8.360 nan 0.000 0.467 343 I N -0.052 120.460 120.570 -0.098 0.000 2.315 343 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 343 I C 2.148 178.177 176.117 -0.147 0.000 1.117 343 I CA 0.633 61.870 61.300 -0.105 0.000 1.404 343 I CB -0.200 37.733 38.000 -0.111 0.000 1.071 343 I HN 0.140 nan 8.210 nan 0.000 0.419 344 L N 0.612 121.676 121.223 -0.266 0.000 2.005 344 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 344 L C 2.887 179.689 176.870 -0.114 0.000 1.072 344 L CA 1.528 56.131 54.840 -0.395 0.000 0.744 344 L CB -0.641 40.747 42.059 -1.119 0.000 0.895 344 L HN 0.219 nan 8.230 nan 0.000 0.433 345 A N -0.289 122.536 122.820 0.009 0.000 1.902 345 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 345 A C 2.456 180.091 177.584 0.086 0.000 1.181 345 A CA 1.964 54.099 52.037 0.165 0.000 0.623 345 A CB -0.377 18.730 19.000 0.179 0.000 0.818 345 A HN 0.256 nan 8.150 nan 0.000 0.443 346 K N -0.928 119.490 120.400 0.029 0.000 2.243 346 K HA 0.032 4.352 4.320 -0.000 0.000 0.201 346 K C 1.433 178.035 176.600 0.005 0.000 1.051 346 K CA 1.435 57.732 56.287 0.016 0.000 0.970 346 K CB -0.150 32.351 32.500 0.002 0.000 0.755 346 K HN 0.997 nan 8.250 nan 0.000 0.465 347 E N -2.312 117.881 120.200 -0.013 0.000 2.626 347 E HA 0.186 4.536 4.350 -0.000 0.000 0.198 347 E C 1.426 178.006 176.600 -0.034 0.000 0.943 347 E CA -0.305 56.083 56.400 -0.020 0.000 1.515 347 E CB 0.205 29.889 29.700 -0.027 0.000 1.677 347 E HN -0.043 nan 8.360 nan 0.000 0.897 348 K N 0.474 120.839 120.400 -0.058 0.000 2.202 348 K HA 0.074 4.394 4.320 -0.000 0.000 0.201 348 K C 0.115 176.682 176.600 -0.054 0.000 1.051 348 K CA 0.969 57.206 56.287 -0.083 0.000 0.977 348 K CB 0.402 32.814 32.500 -0.147 0.000 0.792 348 K HN -0.004 nan 8.250 nan 0.000 0.469 349 D N 0.747 121.148 120.400 0.002 0.000 2.997 349 D HA 0.022 4.662 4.640 -0.000 0.000 0.362 349 D C 0.826 177.246 176.300 0.201 0.000 1.298 349 D CA 0.025 54.099 54.000 0.123 0.000 0.756 349 D CB 0.365 41.330 40.800 0.274 0.000 1.216 349 D HN 0.081 nan 8.370 nan 0.000 0.496 350 T N -1.545 113.077 114.554 0.113 0.000 2.737 350 T HA -0.237 4.113 4.350 -0.000 0.000 0.269 350 T C 2.076 176.843 174.700 0.112 0.000 1.040 350 T CA 0.763 62.929 62.100 0.110 0.000 1.142 350 T CB -0.350 68.554 68.868 0.059 0.000 0.861 350 T HN 0.418 nan 8.240 nan 0.000 0.456 351 I N 0.400 121.026 120.570 0.093 0.000 2.530 351 I HA -0.077 4.092 4.170 -0.000 0.000 0.257 351 I C 2.265 178.422 176.117 0.066 0.000 1.179 351 I CA 1.161 62.500 61.300 0.065 0.000 1.440 351 I CB -0.039 37.988 38.000 0.046 0.000 1.087 351 I HN 0.159 nan 8.210 nan 0.000 0.440 352 R N 0.322 120.893 120.500 0.118 0.000 2.507 352 R HA 0.031 4.371 4.340 -0.000 0.000 0.298 352 R C 1.877 178.273 176.300 0.160 0.000 0.999 352 R CA -0.103 56.039 56.100 0.069 0.000 1.082 352 R CB 0.153 30.427 30.300 -0.043 0.000 1.246 352 R HN 0.332 nan 8.270 nan 0.000 0.553 353 K N 1.621 122.140 120.400 0.199 0.000 2.052 353 K HA -0.265 4.055 4.320 -0.000 0.000 0.215 353 K C 0.928 177.629 176.600 0.169 0.000 1.053 353 K CA 2.037 58.450 56.287 0.211 0.000 0.934 353 K CB -0.021 32.558 32.500 0.132 0.000 0.717 353 K HN 0.212 nan 8.250 nan 0.000 0.450 354 E N -0.685 119.580 120.200 0.109 0.000 2.204 354 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 354 E C 1.940 178.604 176.600 0.107 0.000 0.990 354 E CA 1.220 57.673 56.400 0.088 0.000 0.821 354 E CB -0.226 29.501 29.700 0.045 0.000 0.750 354 E HN 0.474 nan 8.360 nan 0.000 0.477 355 Y N -0.236 120.030 120.300 -0.057 0.000 2.184 355 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 355 Y C 1.615 177.489 175.900 -0.043 0.000 1.129 355 Y CA 1.422 59.449 58.100 -0.122 0.000 1.144 355 Y CB -0.490 37.744 38.460 -0.377 0.000 0.995 355 Y HN 0.041 nan 8.280 nan 0.000 0.513 356 W N 0.615 121.913 121.300 -0.004 0.000 2.363 356 W HA -0.138 4.522 4.660 -0.000 0.000 0.296 356 W C 2.526 178.980 176.519 -0.109 0.000 1.212 356 W CA 1.159 58.437 57.345 -0.111 0.000 1.260 356 W CB -0.197 29.270 29.460 0.013 0.000 1.131 356 W HN -0.114 nan 8.180 nan 0.000 0.530 357 R N -0.898 119.711 120.500 0.182 0.000 2.115 357 R HA -0.181 4.159 4.340 -0.000 0.000 0.230 357 R C 2.061 178.399 176.300 0.063 0.000 1.111 357 R CA 1.522 57.686 56.100 0.107 0.000 0.976 357 R CB -0.758 29.602 30.300 0.101 0.000 0.870 357 R HN 0.299 nan 8.270 nan 0.000 0.445 358 Y N 1.036 121.282 120.300 -0.090 0.000 2.242 358 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 358 Y C 1.798 177.602 175.900 -0.160 0.000 1.137 358 Y CA 1.095 59.120 58.100 -0.125 0.000 1.181 358 Y CB -0.000 38.367 38.460 -0.154 0.000 0.989 358 Y HN -0.119 nan 8.280 nan 0.000 0.527 359 I N 0.580 120.894 120.570 -0.427 0.000 2.202 359 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 359 I C 2.683 178.670 176.117 -0.216 0.000 1.091 359 I CA 1.465 62.502 61.300 -0.438 0.000 1.368 359 I CB -1.932 35.925 38.000 -0.238 0.000 1.058 359 I HN 0.414 nan 8.210 nan 0.000 0.410 360 G N 1.135 109.886 108.800 -0.083 0.000 2.491 360 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 360 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 360 G C 1.842 176.699 174.900 -0.072 0.000 1.180 360 G CA 0.507 45.583 45.100 -0.040 0.000 0.774 360 G HN 0.315 nan 8.290 nan 0.000 0.562 361 R N 0.356 120.803 120.500 -0.088 0.000 2.105 361 R HA -0.072 4.268 4.340 -0.000 0.000 0.239 361 R C 2.964 179.187 176.300 -0.129 0.000 1.135 361 R CA 1.505 57.556 56.100 -0.083 0.000 0.967 361 R CB -0.474 29.795 30.300 -0.051 0.000 0.861 361 R HN 0.340 nan 8.270 nan 0.000 0.442 362 S N 1.211 116.770 115.700 -0.235 0.000 2.382 362 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 362 S C 2.019 176.526 174.600 -0.156 0.000 1.027 362 S CA 0.928 58.979 58.200 -0.247 0.000 0.991 362 S CB -0.129 62.824 63.200 -0.411 0.000 0.823 362 S HN 0.215 nan 8.310 nan 0.000 0.469 363 L N 1.239 122.405 121.223 -0.095 0.000 2.027 363 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 363 L C 3.018 179.900 176.870 0.020 0.000 1.074 363 L CA 1.084 55.936 54.840 0.020 0.000 0.745 363 L CB -0.887 41.211 42.059 0.065 0.000 0.898 363 L HN 0.269 nan 8.230 nan 0.000 0.433 364 Q N -0.177 119.614 119.800 -0.015 0.000 2.030 364 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 364 Q C 2.482 178.455 176.000 -0.045 0.000 0.986 364 Q CA 1.706 57.501 55.803 -0.013 0.000 0.843 364 Q CB -0.816 27.910 28.738 -0.020 0.000 0.904 364 Q HN 0.839 nan 8.270 nan 0.000 0.420 365 S N -0.290 115.365 115.700 -0.074 0.000 2.547 365 S HA -0.050 4.420 4.470 -0.000 0.000 0.235 365 S C 1.617 176.133 174.600 -0.139 0.000 0.980 365 S CA 1.396 59.545 58.200 -0.085 0.000 0.941 365 S CB -0.058 63.097 63.200 -0.076 0.000 0.763 365 S HN 0.305 nan 8.310 nan 0.000 0.532 366 K N 0.986 121.247 120.400 -0.232 0.000 2.348 366 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 366 K C -0.459 175.775 176.600 -0.610 0.000 1.052 366 K CA 0.397 56.413 56.287 -0.452 0.000 1.004 366 K CB 0.220 32.346 32.500 -0.622 0.000 0.873 366 K HN 0.612 nan 8.250 nan 0.000 0.523 367 H N -0.661 118.392 119.070 -0.027 0.000 2.569 367 H HA 0.516 5.072 4.556 -0.000 0.000 0.247 367 H C -1.208 174.105 175.328 -0.025 0.000 1.346 367 H CA -0.543 55.491 56.048 -0.023 0.000 1.502 367 H CB 1.211 30.960 29.762 -0.023 0.000 1.512 367 H HN -0.057 nan 8.280 nan 0.000 0.502 368 S N 0.000 115.730 115.700 0.049 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 0.025 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