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 1tnz_1_I 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 0.000 175.812 175.800 0.019 0.000 0.967 55 F CA 0.000 58.006 58.000 0.009 0.000 1.383 55 F CB 0.000 39.006 39.000 0.010 0.000 1.145 56 L N 2.493 123.879 121.223 0.273 0.000 2.600 56 L HA 0.341 4.681 4.340 0.000 0.000 0.278 56 L C 0.584 177.575 176.870 0.201 0.000 1.139 56 L CA 0.258 55.203 54.840 0.175 0.000 0.933 56 L CB -0.344 41.776 42.059 0.101 0.000 1.266 56 L HN 0.350 nan 8.230 nan 0.000 0.471 57 S N 3.553 119.339 115.700 0.143 0.000 2.563 57 S HA 0.030 4.500 4.470 0.000 0.000 0.284 57 S C 1.450 176.061 174.600 0.018 0.000 1.331 57 S CA -0.256 57.988 58.200 0.073 0.000 1.047 57 S CB 0.420 63.644 63.200 0.039 0.000 0.859 57 S HN 0.717 nan 8.310 nan 0.000 0.514 58 L N 2.176 123.302 121.223 -0.162 0.000 2.362 58 L HA -0.029 4.311 4.340 0.000 0.000 0.219 58 L C 1.313 177.922 176.870 -0.435 0.000 1.134 58 L CA 1.414 55.930 54.840 -0.541 0.000 0.807 58 L CB -0.267 41.549 42.059 -0.405 0.000 0.927 58 L HN 0.840 nan 8.230 nan 0.000 0.447 59 D N -2.995 117.301 120.400 -0.175 0.000 2.440 59 D HA 0.005 4.646 4.640 0.000 0.000 0.216 59 D C 0.749 177.038 176.300 -0.019 0.000 1.150 59 D CA -0.192 53.752 54.000 -0.093 0.000 0.832 59 D CB 0.172 40.939 40.800 -0.055 0.000 0.992 59 D HN -0.090 nan 8.370 nan 0.000 0.502 60 S N 1.059 116.772 115.700 0.021 0.000 2.579 60 S HA 0.159 4.629 4.470 0.000 0.000 0.275 60 S C -0.985 173.664 174.600 0.082 0.000 1.345 60 S CA -1.034 57.205 58.200 0.066 0.000 1.031 60 S CB 0.958 64.221 63.200 0.104 0.000 0.892 60 S HN 0.034 nan 8.310 nan 0.000 0.529 61 P HA -0.047 nan 4.420 nan 0.000 0.217 61 P C 0.952 178.286 177.300 0.057 0.000 1.151 61 P CA 1.277 64.407 63.100 0.049 0.000 0.828 61 P CB -0.473 31.244 31.700 0.030 0.000 0.788 62 T N -4.941 109.644 114.554 0.052 0.000 3.235 62 T HA 0.045 4.395 4.350 0.000 0.000 0.251 62 T C 0.481 175.197 174.700 0.027 0.000 1.060 62 T CA -0.721 61.394 62.100 0.025 0.000 0.949 62 T CB -1.383 67.483 68.868 -0.003 0.000 1.020 62 T HN -0.004 nan 8.240 nan 0.000 0.564 63 Y N 1.866 122.147 120.300 -0.033 0.000 2.597 63 Y HA 0.397 4.947 4.550 0.000 0.000 0.336 63 Y C -0.560 175.302 175.900 -0.062 0.000 1.216 63 Y CA -0.291 57.781 58.100 -0.048 0.000 1.463 63 Y CB 0.541 38.982 38.460 -0.032 0.000 1.303 63 Y HN 0.046 nan 8.280 nan 0.000 0.576 64 V N 7.423 126.752 119.914 -0.974 0.000 2.577 64 V HA 0.221 4.341 4.120 0.000 0.000 0.303 64 V C -0.260 175.307 176.094 -0.878 0.000 1.042 64 V CA -1.316 60.580 62.300 -0.674 0.000 0.872 64 V CB 1.562 33.133 31.823 -0.418 0.000 0.998 64 V HN 0.728 nan 8.190 nan 0.000 0.423 65 L N 3.325 124.297 121.223 -0.417 0.000 2.529 65 L HA 0.022 4.362 4.340 0.000 0.000 0.287 65 L C 1.228 177.882 176.870 -0.359 0.000 1.241 65 L CA 0.434 55.141 54.840 -0.222 0.000 0.857 65 L CB 0.111 42.153 42.059 -0.029 0.000 1.113 65 L HN 0.722 nan 8.230 nan 0.000 0.504 66 Y N 1.314 121.342 120.300 -0.453 0.000 2.274 66 Y HA -0.210 4.340 4.550 0.000 0.000 0.290 66 Y C 2.467 177.954 175.900 -0.688 0.000 1.145 66 Y CA 1.349 58.971 58.100 -0.798 0.000 1.203 66 Y CB -0.173 37.447 38.460 -1.401 0.000 0.984 66 Y HN 0.559 nan 8.280 nan 0.000 0.533 67 R N -0.331 120.041 120.500 -0.213 0.000 2.285 67 R HA -0.076 4.264 4.340 0.000 0.000 0.213 67 R C 0.081 176.396 176.300 0.024 0.000 1.068 67 R CA 1.621 57.756 56.100 0.058 0.000 1.004 67 R CB -0.177 30.243 30.300 0.199 0.000 0.873 67 R HN 0.186 nan 8.270 nan 0.000 0.467 68 D N 0.640 121.000 120.400 -0.066 0.000 2.440 68 D HA 0.115 4.755 4.640 0.000 0.000 0.216 68 D C -0.281 175.969 176.300 -0.083 0.000 1.150 68 D CA -0.014 53.953 54.000 -0.056 0.000 0.832 68 D CB 0.450 41.208 40.800 -0.070 0.000 0.992 68 D HN 0.186 nan 8.370 nan 0.000 0.502 69 R N 0.440 120.882 120.500 -0.095 0.000 2.312 69 R HA 0.549 4.889 4.340 0.000 0.000 0.311 69 R C 1.007 177.328 176.300 0.036 0.000 1.004 69 R CA -0.340 55.723 56.100 -0.062 0.000 0.902 69 R CB 1.686 31.937 30.300 -0.081 0.000 1.073 69 R HN -0.121 nan 8.270 nan 0.000 0.457 70 A N 3.383 126.203 122.820 -0.001 0.000 1.865 70 A HA -0.230 4.090 4.320 0.000 0.000 0.217 70 A C 1.538 179.118 177.584 -0.008 0.000 1.191 70 A CA 1.571 53.608 52.037 -0.001 0.000 0.623 70 A CB -0.303 18.680 19.000 -0.028 0.000 0.826 70 A HN 0.815 nan 8.150 nan 0.000 0.444 71 E N -1.349 118.819 120.200 -0.054 0.000 2.333 71 E HA -0.223 4.127 4.350 0.000 0.000 0.200 71 E C 0.786 177.177 176.600 -0.348 0.000 1.010 71 E CA 1.318 57.590 56.400 -0.213 0.000 0.841 71 E CB -0.335 29.189 29.700 -0.294 0.000 0.757 71 E HN 0.904 nan 8.360 nan 0.000 0.508 72 W N -0.574 120.726 121.300 0.000 0.000 2.966 72 W HA 0.550 5.210 4.660 0.000 0.000 0.406 72 W C 1.590 178.188 176.519 0.133 0.000 1.027 72 W CA -0.114 57.281 57.345 0.084 0.000 1.930 72 W CB 0.169 29.644 29.460 0.025 0.000 1.144 72 W HN 0.046 nan 8.180 nan 0.000 0.626 73 A N 1.005 123.946 122.820 0.200 0.000 1.972 73 A HA -0.229 4.091 4.320 0.000 0.000 0.219 73 A C 1.890 179.561 177.584 0.144 0.000 1.169 73 A CA 2.192 54.323 52.037 0.157 0.000 0.635 73 A CB -0.507 18.539 19.000 0.078 0.000 0.810 73 A HN 0.332 nan 8.150 nan 0.000 0.446 74 D N -0.659 119.808 120.400 0.110 0.000 2.317 74 D HA -0.014 4.626 4.640 0.000 0.000 0.211 74 D C 0.532 176.899 176.300 0.111 0.000 0.966 74 D CA 0.256 54.304 54.000 0.080 0.000 0.876 74 D CB -0.247 40.571 40.800 0.030 0.000 0.927 74 D HN 0.280 nan 8.370 nan 0.000 0.519 75 I N 1.744 122.438 120.570 0.208 0.000 2.353 75 I HA 0.155 4.325 4.170 0.000 0.000 0.293 75 I C 0.010 176.197 176.117 0.117 0.000 0.992 75 I CA -0.588 60.836 61.300 0.205 0.000 1.268 75 I CB 1.308 39.550 38.000 0.404 0.000 1.387 75 I HN -0.182 nan 8.210 nan 0.000 0.478 76 D N 8.422 128.819 120.400 -0.005 0.000 2.380 76 D HA 0.238 4.879 4.640 0.000 0.000 0.230 76 D C -2.006 174.149 176.300 -0.242 0.000 1.154 76 D CA -0.983 52.968 54.000 -0.082 0.000 0.859 76 D CB 1.272 42.044 40.800 -0.048 0.000 1.045 76 D HN 0.262 nan 8.370 nan 0.000 0.495 77 P HA -0.044 nan 4.420 nan 0.000 0.265 77 P C -0.335 176.796 177.300 -0.282 0.000 1.187 77 P CA -0.179 62.553 63.100 -0.613 0.000 0.766 77 P CB 0.943 32.233 31.700 -0.683 0.000 0.820 78 V N 5.484 125.254 119.914 -0.239 0.000 2.328 78 V HA 0.287 4.407 4.120 0.000 0.000 0.278 78 V C -1.639 174.404 176.094 -0.084 0.000 1.021 78 V CA -1.865 60.355 62.300 -0.134 0.000 0.838 78 V CB 1.167 32.915 31.823 -0.125 0.000 0.999 78 V HN 0.600 nan 8.190 nan 0.000 0.447 79 P HA 0.219 nan 4.420 nan 0.000 0.276 79 P C -0.983 176.318 177.300 0.002 0.000 1.244 79 P CA -0.547 62.546 63.100 -0.011 0.000 0.801 79 P CB 1.335 33.034 31.700 -0.002 0.000 1.006 80 Q N 1.925 121.740 119.800 0.024 0.000 2.235 80 Q HA 0.252 4.592 4.340 0.000 0.000 0.250 80 Q C -0.563 175.455 176.000 0.030 0.000 0.909 80 Q CA -0.554 55.267 55.803 0.030 0.000 0.910 80 Q CB 0.587 29.353 28.738 0.047 0.000 1.223 80 Q HN 0.462 nan 8.270 nan 0.000 0.432 81 N N 3.012 121.725 118.700 0.023 0.000 2.533 81 N HA 0.134 4.874 4.740 0.000 0.000 0.289 81 N C -1.229 174.292 175.510 0.018 0.000 1.103 81 N CA -0.509 52.553 53.050 0.020 0.000 0.877 81 N CB 1.366 39.861 38.487 0.012 0.000 1.419 81 N HN 0.571 nan 8.380 nan 0.000 0.517 82 D N 1.594 122.005 120.400 0.018 0.000 2.352 82 D HA 0.151 4.791 4.640 0.000 0.000 0.236 82 D C 1.173 177.478 176.300 0.009 0.000 1.148 82 D CA 0.487 54.495 54.000 0.014 0.000 0.844 82 D CB 0.094 40.901 40.800 0.012 0.000 0.933 82 D HN 0.886 nan 8.370 nan 0.000 0.507 83 G N 2.736 111.541 108.800 0.008 0.000 2.697 83 G HA2 -0.281 3.679 3.960 0.000 0.000 0.240 83 G HA3 -0.281 3.679 3.960 0.000 0.000 0.240 83 G C -1.001 173.901 174.900 0.004 0.000 1.346 83 G CA -0.149 44.954 45.100 0.006 0.000 0.887 83 G HN 0.095 nan 8.290 nan 0.000 0.569 84 P HA -0.018 nan 4.420 nan 0.000 0.213 84 P C 0.834 178.133 177.300 -0.001 0.000 1.176 84 P CA 1.893 64.994 63.100 0.001 0.000 0.919 84 P CB -0.142 31.558 31.700 0.001 0.000 0.791 85 S N 1.870 117.569 115.700 -0.002 0.000 2.528 85 S HA 0.359 4.829 4.470 0.000 0.000 0.303 85 S C -2.141 172.456 174.600 -0.005 0.000 1.123 85 S CA -0.927 57.271 58.200 -0.004 0.000 1.138 85 S CB 0.793 63.990 63.200 -0.004 0.000 0.984 85 S HN 0.229 nan 8.310 nan 0.000 0.474 86 P HA 0.343 nan 4.420 nan 0.000 0.275 86 P C -0.903 176.389 177.300 -0.014 0.000 1.228 86 P CA -0.381 62.714 63.100 -0.009 0.000 0.786 86 P CB 0.873 32.567 31.700 -0.010 0.000 0.927 87 V N 2.521 122.427 119.914 -0.013 0.000 2.555 87 V HA 0.119 4.239 4.120 0.000 0.000 0.302 87 V C 0.611 176.692 176.094 -0.022 0.000 1.038 87 V CA -0.850 61.441 62.300 -0.016 0.000 0.887 87 V CB 1.589 33.406 31.823 -0.010 0.000 0.991 87 V HN 0.475 nan 8.190 nan 0.000 0.434 88 V N 2.621 122.517 119.914 -0.029 0.000 5.691 88 V HA -0.230 3.890 4.120 0.000 0.000 0.288 88 V C 0.589 176.650 176.094 -0.055 0.000 0.615 88 V CA 1.178 63.455 62.300 -0.039 0.000 0.619 88 V CB -1.692 30.114 31.823 -0.027 0.000 0.296 88 V HN 1.085 nan 8.190 nan 0.000 0.834 89 Q N 0.672 120.433 119.800 -0.066 0.000 2.288 89 Q HA 0.551 4.891 4.340 0.000 0.000 0.258 89 Q C -0.138 175.762 176.000 -0.167 0.000 0.957 89 Q CA -0.458 55.291 55.803 -0.091 0.000 0.919 89 Q CB 0.905 29.601 28.738 -0.070 0.000 1.185 89 Q HN 0.758 nan 8.270 nan 0.000 0.408 90 I N 5.397 125.808 120.570 -0.265 0.000 2.353 90 I HA 0.193 4.363 4.170 0.000 0.000 0.293 90 I C -0.031 175.657 176.117 -0.715 0.000 0.992 90 I CA -1.057 59.947 61.300 -0.493 0.000 1.268 90 I CB 0.965 38.582 38.000 -0.639 0.000 1.387 90 I HN 0.575 nan 8.210 nan 0.000 0.478 91 I N 4.552 124.788 120.570 -0.556 0.000 2.416 91 I HA 0.317 4.487 4.170 0.000 0.000 0.288 91 I C -1.016 174.755 176.117 -0.577 0.000 1.051 91 I CA 0.037 61.078 61.300 -0.431 0.000 1.375 91 I CB -0.139 37.728 38.000 -0.221 0.000 1.407 91 I HN 0.279 nan 8.210 nan 0.000 0.516 92 Y N 3.668 123.881 120.300 -0.144 0.000 2.409 92 Y HA 0.554 5.104 4.550 0.000 0.000 0.339 92 Y C 0.978 176.859 175.900 -0.033 0.000 1.033 92 Y CA -0.861 57.135 58.100 -0.173 0.000 1.094 92 Y CB 1.932 40.300 38.460 -0.154 0.000 1.210 92 Y HN 0.836 nan 8.280 nan 0.000 0.456 93 S N 0.410 116.224 115.700 0.190 0.000 2.596 93 S HA -0.008 4.462 4.470 0.000 0.000 0.260 93 S C 1.130 175.854 174.600 0.206 0.000 1.336 93 S CA -0.272 58.027 58.200 0.165 0.000 0.993 93 S CB 1.132 64.429 63.200 0.162 0.000 0.923 93 S HN 0.879 nan 8.310 nan 0.000 0.567 94 E N 1.071 121.364 120.200 0.154 0.000 2.058 94 E HA -0.170 4.180 4.350 0.000 0.000 0.194 94 E C 1.911 178.619 176.600 0.180 0.000 0.997 94 E CA 1.640 58.131 56.400 0.151 0.000 0.801 94 E CB -0.191 29.579 29.700 0.117 0.000 0.746 94 E HN 0.700 nan 8.360 nan 0.000 0.450 95 K N -0.567 119.941 120.400 0.179 0.000 2.009 95 K HA -0.173 4.147 4.320 0.000 0.000 0.210 95 K C 2.114 178.816 176.600 0.170 0.000 1.049 95 K CA 1.526 57.919 56.287 0.176 0.000 0.929 95 K CB -0.410 32.151 32.500 0.102 0.000 0.714 95 K HN 0.167 nan 8.250 nan 0.000 0.440 96 F N 1.556 121.548 119.950 0.070 0.000 2.046 96 F HA -0.272 4.255 4.527 0.000 0.000 0.297 96 F C 2.701 178.522 175.800 0.035 0.000 1.123 96 F CA 1.648 59.680 58.000 0.053 0.000 1.199 96 F CB -0.107 38.937 39.000 0.074 0.000 0.972 96 F HN -0.081 nan 8.300 nan 0.000 0.474 97 R N 0.238 120.954 120.500 0.360 0.000 2.117 97 R HA -0.239 4.101 4.340 0.000 0.000 0.243 97 R C 1.923 178.320 176.300 0.161 0.000 1.143 97 R CA 2.135 58.370 56.100 0.225 0.000 0.968 97 R CB -0.618 29.808 30.300 0.210 0.000 0.863 97 R HN 0.447 nan 8.270 nan 0.000 0.444 98 D N -0.969 119.525 120.400 0.156 0.000 2.078 98 D HA -0.145 4.495 4.640 0.000 0.000 0.193 98 D C 1.789 178.123 176.300 0.057 0.000 0.990 98 D CA 1.744 55.837 54.000 0.155 0.000 0.827 98 D CB 0.041 40.944 40.800 0.171 0.000 0.975 98 D HN 0.038 nan 8.370 nan 0.000 0.451 99 V N -0.163 119.694 119.914 -0.094 0.000 2.282 99 V HA -0.297 3.823 4.120 0.000 0.000 0.249 99 V C 2.100 177.923 176.094 -0.451 0.000 1.057 99 V CA 1.849 63.884 62.300 -0.441 0.000 1.032 99 V CB -0.823 30.702 31.823 -0.497 0.000 0.645 99 V HN 0.353 nan 8.190 nan 0.000 0.447 100 Y N 0.040 120.191 120.300 -0.250 0.000 2.373 100 Y HA -0.126 4.424 4.550 0.000 0.000 0.293 100 Y C 2.446 178.313 175.900 -0.055 0.000 1.129 100 Y CA 1.348 59.359 58.100 -0.149 0.000 1.226 100 Y CB -0.233 38.113 38.460 -0.189 0.000 1.000 100 Y HN 0.311 nan 8.280 nan 0.000 0.549 101 D N -1.267 119.169 120.400 0.059 0.000 2.219 101 D HA -0.180 4.460 4.640 0.000 0.000 0.205 101 D C 1.488 177.672 176.300 -0.193 0.000 0.970 101 D CA 1.364 55.345 54.000 -0.032 0.000 0.851 101 D CB -0.184 40.603 40.800 -0.020 0.000 0.943 101 D HN 0.376 nan 8.370 nan 0.000 0.488 102 Y N -0.603 119.565 120.300 -0.219 0.000 2.365 102 Y HA -0.035 4.515 4.550 0.000 0.000 0.293 102 Y C 1.983 177.710 175.900 -0.288 0.000 1.119 102 Y CA 0.150 58.070 58.100 -0.300 0.000 1.203 102 Y CB -0.314 37.783 38.460 -0.605 0.000 1.026 102 Y HN -0.106 nan 8.280 nan 0.000 0.549 103 F N 1.229 120.978 119.950 -0.336 0.000 2.102 103 F HA -0.209 4.318 4.527 0.000 0.000 0.298 103 F C 2.206 177.852 175.800 -0.257 0.000 1.105 103 F CA 1.600 59.386 58.000 -0.357 0.000 1.239 103 F CB -0.390 38.297 39.000 -0.521 0.000 0.991 103 F HN -0.165 nan 8.300 nan 0.000 0.474 104 R N 0.391 120.739 120.500 -0.253 0.000 2.103 104 R HA -0.190 4.150 4.340 0.000 0.000 0.242 104 R C 2.458 178.559 176.300 -0.331 0.000 1.142 104 R CA 1.393 57.313 56.100 -0.299 0.000 0.960 104 R CB -1.115 29.120 30.300 -0.109 0.000 0.858 104 R HN 0.430 nan 8.270 nan 0.000 0.439 105 A N 0.918 123.579 122.820 -0.265 0.000 1.851 105 A HA -0.147 4.173 4.320 0.000 0.000 0.216 105 A C 2.437 179.909 177.584 -0.186 0.000 1.195 105 A CA 1.781 53.695 52.037 -0.205 0.000 0.622 105 A CB -0.756 18.121 19.000 -0.206 0.000 0.831 105 A HN 0.128 nan 8.150 nan 0.000 0.444 106 V N 0.123 119.926 119.914 -0.186 0.000 2.332 106 V HA -0.260 3.860 4.120 0.000 0.000 0.248 106 V C 2.535 178.392 176.094 -0.395 0.000 1.055 106 V CA 1.832 64.045 62.300 -0.145 0.000 1.038 106 V CB -0.806 31.013 31.823 -0.007 0.000 0.651 106 V HN 0.545 nan 8.190 nan 0.000 0.450 107 L N -0.488 120.278 121.223 -0.761 0.000 1.976 107 L HA -0.278 4.062 4.340 0.000 0.000 0.209 107 L C 2.717 179.340 176.870 -0.413 0.000 1.071 107 L CA 2.258 56.573 54.840 -0.876 0.000 0.746 107 L CB -0.578 40.881 42.059 -1.000 0.000 0.890 107 L HN 0.402 nan 8.230 nan 0.000 0.432 108 Q N -0.068 119.547 119.800 -0.307 0.000 2.217 108 Q HA -0.251 4.089 4.340 0.000 0.000 0.209 108 Q C 1.865 177.802 176.000 -0.104 0.000 0.988 108 Q CA 1.780 57.483 55.803 -0.167 0.000 0.878 108 Q CB 0.099 28.753 28.738 -0.140 0.000 0.909 108 Q HN 0.393 nan 8.270 nan 0.000 0.424 109 R N -0.080 120.360 120.500 -0.099 0.000 2.334 109 R HA 0.021 4.361 4.340 0.000 0.000 0.216 109 R C -0.065 176.238 176.300 0.006 0.000 0.905 109 R CA 0.426 56.505 56.100 -0.034 0.000 1.064 109 R CB 0.407 30.698 30.300 -0.014 0.000 1.046 109 R HN 0.160 nan 8.270 nan 0.000 0.508 110 D N 2.478 122.875 120.400 -0.005 0.000 2.702 110 D HA -0.226 4.414 4.640 0.000 0.000 0.233 110 D C -0.608 175.807 176.300 0.191 0.000 1.164 110 D CA 0.787 54.863 54.000 0.126 0.000 0.638 110 D CB -0.763 40.103 40.800 0.111 0.000 1.041 110 D HN 0.442 nan 8.370 nan 0.000 0.422 111 E N 0.532 120.845 120.200 0.189 0.000 2.159 111 E HA -0.018 4.332 4.350 0.000 0.000 0.272 111 E C 0.341 177.088 176.600 0.245 0.000 1.138 111 E CA -0.331 56.178 56.400 0.182 0.000 0.915 111 E CB 0.396 30.186 29.700 0.151 0.000 1.028 111 E HN 0.065 nan 8.360 nan 0.000 0.423 112 R N 3.127 123.700 120.500 0.122 0.000 4.263 112 R HA 0.080 4.420 4.340 0.000 0.000 0.248 112 R C 0.090 176.405 176.300 0.025 0.000 1.796 112 R CA -0.074 56.048 56.100 0.037 0.000 1.518 112 R CB -0.808 29.483 30.300 -0.015 0.000 1.342 112 R HN 0.429 nan 8.270 nan 0.000 0.706 113 S N -1.014 114.732 115.700 0.078 0.000 2.669 113 S HA 0.226 4.696 4.470 0.000 0.000 0.270 113 S C 0.981 175.628 174.600 0.077 0.000 1.225 113 S CA -0.735 57.494 58.200 0.048 0.000 0.991 113 S CB 1.995 65.211 63.200 0.027 0.000 0.987 113 S HN 0.139 nan 8.310 nan 0.000 0.552 114 E N 0.696 120.926 120.200 0.050 0.000 2.230 114 E HA -0.063 4.288 4.350 0.000 0.000 0.192 114 E C 2.219 178.928 176.600 0.182 0.000 0.987 114 E CA 0.560 57.017 56.400 0.094 0.000 0.841 114 E CB -0.109 29.615 29.700 0.040 0.000 0.783 114 E HN 0.821 nan 8.360 nan 0.000 0.481 115 R N 0.006 120.577 120.500 0.120 0.000 2.115 115 R HA 0.126 4.466 4.340 0.000 0.000 0.226 115 R C 2.181 178.774 176.300 0.487 0.000 1.100 115 R CA 1.129 57.349 56.100 0.201 0.000 0.980 115 R CB -0.385 29.773 30.300 -0.236 0.000 0.875 115 R HN -0.024 nan 8.270 nan 0.000 0.445 116 A N 1.449 124.521 122.820 0.420 0.000 1.873 116 A HA -0.132 4.188 4.320 0.000 0.000 0.215 116 A C 1.991 179.808 177.584 0.389 0.000 1.186 116 A CA 1.042 53.388 52.037 0.513 0.000 0.616 116 A CB -0.738 18.559 19.000 0.495 0.000 0.823 116 A HN 0.424 nan 8.150 nan 0.000 0.442 117 F N 1.006 121.041 119.950 0.142 0.000 2.091 117 F HA -0.226 4.301 4.527 0.000 0.000 0.299 117 F C 2.116 177.932 175.800 0.027 0.000 1.103 117 F CA 2.287 60.309 58.000 0.036 0.000 1.228 117 F CB -0.223 38.764 39.000 -0.023 0.000 0.984 117 F HN 0.160 nan 8.300 nan 0.000 0.477 118 K N -0.385 120.054 120.400 0.064 0.000 2.097 118 K HA -0.153 4.167 4.320 0.000 0.000 0.205 118 K C 1.939 178.520 176.600 -0.031 0.000 1.050 118 K CA 1.298 57.557 56.287 -0.046 0.000 0.938 118 K CB -0.559 32.031 32.500 0.149 0.000 0.718 118 K HN 0.266 nan 8.250 nan 0.000 0.442 119 L N 1.686 122.975 121.223 0.111 0.000 2.079 119 L HA -0.196 4.145 4.340 0.000 0.000 0.210 119 L C 2.310 179.051 176.870 -0.215 0.000 1.081 119 L CA 2.230 57.044 54.840 -0.044 0.000 0.752 119 L CB -1.109 40.915 42.059 -0.057 0.000 0.896 119 L HN 0.331 nan 8.230 nan 0.000 0.433 120 T N -2.880 111.567 114.554 -0.179 0.000 2.788 120 T HA -0.283 4.067 4.350 0.000 0.000 0.268 120 T C 2.106 176.531 174.700 -0.459 0.000 1.044 120 T CA 1.374 63.278 62.100 -0.326 0.000 1.139 120 T CB -0.624 68.096 68.868 -0.247 0.000 0.867 120 T HN 0.447 nan 8.240 nan 0.000 0.454 121 R N 1.080 121.313 120.500 -0.445 0.000 2.105 121 R HA -0.152 4.188 4.340 0.000 0.000 0.239 121 R C 1.794 177.925 176.300 -0.282 0.000 1.135 121 R CA 2.021 57.886 56.100 -0.391 0.000 0.967 121 R CB -0.399 29.656 30.300 -0.408 0.000 0.861 121 R HN 0.407 nan 8.270 nan 0.000 0.442 122 D N -0.192 120.044 120.400 -0.274 0.000 2.123 122 D HA -0.042 4.598 4.640 0.000 0.000 0.200 122 D C 1.684 177.741 176.300 -0.405 0.000 0.976 122 D CA 1.344 55.189 54.000 -0.258 0.000 0.831 122 D CB -0.187 40.513 40.800 -0.167 0.000 0.974 122 D HN 0.334 nan 8.370 nan 0.000 0.469 123 A N 0.648 123.116 122.820 -0.588 0.000 1.933 123 A HA -0.114 4.206 4.320 0.000 0.000 0.218 123 A C 2.315 179.604 177.584 -0.491 0.000 1.175 123 A CA 0.818 52.364 52.037 -0.818 0.000 0.628 123 A CB -0.648 17.604 19.000 -1.247 0.000 0.814 123 A HN 0.198 nan 8.150 nan 0.000 0.444 124 I N -0.827 119.452 120.570 -0.485 0.000 2.315 124 I HA -0.207 3.963 4.170 0.000 0.000 0.248 124 I C 2.524 178.524 176.117 -0.194 0.000 1.117 124 I CA 1.573 62.626 61.300 -0.412 0.000 1.404 124 I CB -0.260 37.376 38.000 -0.607 0.000 1.071 124 I HN 0.522 nan 8.210 nan 0.000 0.419 125 E N 1.298 121.391 120.200 -0.178 0.000 2.150 125 E HA -0.181 4.169 4.350 0.000 0.000 0.193 125 E C 2.328 178.882 176.600 -0.076 0.000 0.985 125 E CA 0.874 57.215 56.400 -0.097 0.000 0.814 125 E CB 0.109 29.750 29.700 -0.098 0.000 0.752 125 E HN 0.472 nan 8.360 nan 0.000 0.466 126 L N 0.054 121.188 121.223 -0.150 0.000 2.217 126 L HA -0.032 4.308 4.340 0.000 0.000 0.211 126 L C 0.694 177.622 176.870 0.097 0.000 1.107 126 L CA 0.515 55.282 54.840 -0.122 0.000 0.783 126 L CB 0.030 41.724 42.059 -0.608 0.000 0.919 126 L HN 0.120 nan 8.230 nan 0.000 0.442 127 N N -0.867 117.861 118.700 0.047 0.000 3.151 127 N HA 0.149 4.889 4.740 0.000 0.000 0.219 127 N C 0.000 175.563 175.510 0.087 0.000 1.434 127 N CA 0.221 53.344 53.050 0.121 0.000 0.767 127 N CB 0.779 39.371 38.487 0.176 0.000 1.564 127 N HN 0.004 nan 8.380 nan 0.000 0.612 128 A N 1.691 124.590 122.820 0.131 0.000 2.248 128 A HA 0.311 4.631 4.320 0.000 0.000 0.210 128 A C 1.639 179.475 177.584 0.421 0.000 1.174 128 A CA 1.157 53.371 52.037 0.295 0.000 0.750 128 A CB -0.292 18.883 19.000 0.293 0.000 0.780 128 A HN 0.692 nan 8.150 nan 0.000 0.478 129 A N -0.443 122.533 122.820 0.261 0.000 2.308 129 A HA 0.118 4.438 4.320 0.000 0.000 0.217 129 A C 0.964 178.714 177.584 0.275 0.000 1.216 129 A CA -0.196 51.996 52.037 0.259 0.000 0.864 129 A CB -0.247 18.866 19.000 0.188 0.000 0.902 129 A HN 0.395 nan 8.150 nan 0.000 0.499 130 N N 1.075 119.902 118.700 0.212 0.000 2.466 130 N HA 0.061 4.801 4.740 0.000 0.000 0.263 130 N C 0.773 176.404 175.510 0.202 0.000 1.178 130 N CA -0.166 52.933 53.050 0.082 0.000 0.983 130 N CB 0.155 38.621 38.487 -0.035 0.000 1.331 130 N HN 0.538 nan 8.380 nan 0.000 0.500 131 Y N 2.016 122.489 120.300 0.287 0.000 2.315 131 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 131 Y C 1.771 177.890 175.900 0.365 0.000 1.154 131 Y CA 0.972 59.275 58.100 0.338 0.000 1.229 131 Y CB -0.852 37.727 38.460 0.197 0.000 0.980 131 Y HN 0.207 nan 8.280 nan 0.000 0.540 132 T N 0.481 114.970 114.554 -0.108 0.000 2.777 132 T HA -0.133 4.217 4.350 0.000 0.000 0.266 132 T C 2.063 176.978 174.700 0.358 0.000 1.040 132 T CA 1.587 63.790 62.100 0.172 0.000 1.141 132 T CB -0.649 68.234 68.868 0.024 0.000 0.868 132 T HN 0.288 nan 8.240 nan 0.000 0.444 133 V N -0.007 120.000 119.914 0.154 0.000 2.287 133 V HA -0.196 3.924 4.120 0.000 0.000 0.248 133 V C 2.095 178.233 176.094 0.074 0.000 1.053 133 V CA 1.547 63.830 62.300 -0.028 0.000 1.027 133 V CB -0.742 30.757 31.823 -0.540 0.000 0.646 133 V HN 0.607 nan 8.190 nan 0.000 0.447 134 W N -0.630 120.755 121.300 0.143 0.000 2.363 134 W HA -0.174 4.486 4.660 0.000 0.000 0.296 134 W C 2.643 179.339 176.519 0.296 0.000 1.212 134 W CA 1.636 59.058 57.345 0.129 0.000 1.260 134 W CB -0.531 28.991 29.460 0.102 0.000 1.131 134 W HN 0.390 nan 8.180 nan 0.000 0.530 135 H N -0.800 118.579 119.070 0.515 0.000 2.293 135 H HA -0.261 4.296 4.556 0.000 0.000 0.300 135 H C 1.969 177.559 175.328 0.435 0.000 1.082 135 H CA 2.122 58.445 56.048 0.459 0.000 1.308 135 H CB -1.087 28.930 29.762 0.426 0.000 1.375 135 H HN 0.093 nan 8.280 nan 0.000 0.495 136 F N 1.489 121.503 119.950 0.106 0.000 2.126 136 F HA -0.161 4.366 4.527 0.000 0.000 0.299 136 F C 2.847 178.720 175.800 0.121 0.000 1.096 136 F CA 1.989 60.006 58.000 0.028 0.000 1.255 136 F CB -0.458 38.646 39.000 0.173 0.000 0.997 136 F HN 0.138 nan 8.300 nan 0.000 0.479 137 R N 0.180 120.794 120.500 0.189 0.000 2.096 137 R HA -0.155 4.185 4.340 0.000 0.000 0.235 137 R C 2.431 178.887 176.300 0.260 0.000 1.127 137 R CA 1.459 57.648 56.100 0.149 0.000 0.968 137 R CB -0.211 30.138 30.300 0.081 0.000 0.861 137 R HN 0.274 nan 8.270 nan 0.000 0.440 138 R N -0.332 120.367 120.500 0.332 0.000 2.090 138 R HA -0.052 4.288 4.340 0.000 0.000 0.228 138 R C 2.268 178.749 176.300 0.301 0.000 1.110 138 R CA 1.249 57.615 56.100 0.444 0.000 0.973 138 R CB -0.142 30.447 30.300 0.481 0.000 0.869 138 R HN 0.097 nan 8.270 nan 0.000 0.440 139 V N 1.707 121.648 119.914 0.046 0.000 2.287 139 V HA -0.258 3.862 4.120 0.000 0.000 0.248 139 V C 2.307 178.323 176.094 -0.131 0.000 1.053 139 V CA 1.734 63.985 62.300 -0.081 0.000 1.027 139 V CB -0.416 31.265 31.823 -0.238 0.000 0.646 139 V HN 0.296 nan 8.190 nan 0.000 0.447 140 L N -0.932 120.157 121.223 -0.223 0.000 2.093 140 L HA -0.157 4.183 4.340 0.000 0.000 0.208 140 L C 2.431 179.219 176.870 -0.136 0.000 1.085 140 L CA 1.276 56.000 54.840 -0.193 0.000 0.755 140 L CB -0.590 41.392 42.059 -0.128 0.000 0.904 140 L HN 0.294 nan 8.230 nan 0.000 0.435 141 L N -0.688 120.547 121.223 0.020 0.000 2.081 141 L HA -0.296 4.044 4.340 0.000 0.000 0.212 141 L C 3.118 179.943 176.870 -0.076 0.000 1.080 141 L CA 1.235 56.086 54.840 0.018 0.000 0.754 141 L CB -0.484 41.782 42.059 0.345 0.000 0.893 141 L HN 0.148 nan 8.230 nan 0.000 0.433 142 R N -0.968 119.479 120.500 -0.089 0.000 2.052 142 R HA -0.029 4.311 4.340 0.000 0.000 0.226 142 R C 2.483 178.685 176.300 -0.164 0.000 1.145 142 R CA 1.233 57.212 56.100 -0.200 0.000 0.952 142 R CB -1.055 29.102 30.300 -0.239 0.000 0.847 142 R HN 0.438 nan 8.270 nan 0.000 0.431 143 S N 1.646 117.264 115.700 -0.136 0.000 2.369 143 S HA -0.115 4.355 4.470 0.000 0.000 0.225 143 S C 1.847 176.366 174.600 -0.134 0.000 1.043 143 S CA 1.882 60.009 58.200 -0.121 0.000 1.074 143 S CB -0.438 62.696 63.200 -0.111 0.000 0.962 143 S HN 0.332 nan 8.310 nan 0.000 0.433 144 L N 1.154 122.272 121.223 -0.176 0.000 2.650 144 L HA 0.112 4.453 4.340 0.000 0.000 0.235 144 L C 0.337 177.091 176.870 -0.194 0.000 1.149 144 L CA 0.157 54.880 54.840 -0.196 0.000 0.887 144 L CB -0.851 41.037 42.059 -0.285 0.000 1.021 144 L HN 0.349 nan 8.230 nan 0.000 0.441 145 Q N 0.977 120.673 119.800 -0.173 0.000 2.423 145 Q HA -0.176 4.164 4.340 0.000 0.000 0.332 145 Q C -0.260 175.649 176.000 -0.152 0.000 1.355 145 Q CA 0.580 56.293 55.803 -0.150 0.000 0.947 145 Q CB -0.781 27.887 28.738 -0.118 0.000 1.189 145 Q HN 0.388 nan 8.270 nan 0.000 0.418 146 K N 0.900 121.183 120.400 -0.196 0.000 2.219 146 K HA 0.082 4.402 4.320 0.000 0.000 0.258 146 K C 0.139 176.690 176.600 -0.082 0.000 1.008 146 K CA -0.430 55.737 56.287 -0.200 0.000 0.928 146 K CB 0.397 32.681 32.500 -0.358 0.000 0.983 146 K HN 0.123 nan 8.250 nan 0.000 0.484 147 D N 2.175 122.543 120.400 -0.054 0.000 2.363 147 D HA -0.013 4.627 4.640 0.000 0.000 0.263 147 D C 0.984 177.308 176.300 0.040 0.000 1.258 147 D CA 0.132 54.128 54.000 -0.007 0.000 0.907 147 D CB 0.311 41.108 40.800 -0.006 0.000 1.107 147 D HN 0.352 nan 8.370 nan 0.000 0.495 148 L N 2.828 124.090 121.223 0.065 0.000 2.201 148 L HA -0.131 4.209 4.340 0.000 0.000 0.212 148 L C 2.123 179.041 176.870 0.079 0.000 1.105 148 L CA 0.582 55.490 54.840 0.114 0.000 0.775 148 L CB -0.226 41.933 42.059 0.166 0.000 0.913 148 L HN 0.449 nan 8.230 nan 0.000 0.440 149 Q N -0.113 119.717 119.800 0.049 0.000 2.224 149 Q HA -0.207 4.133 4.340 0.000 0.000 0.203 149 Q C 1.975 177.993 176.000 0.031 0.000 0.970 149 Q CA 1.168 56.988 55.803 0.028 0.000 0.865 149 Q CB 0.056 28.804 28.738 0.015 0.000 0.922 149 Q HN 0.400 nan 8.270 nan 0.000 0.445 150 E N 1.024 121.251 120.200 0.045 0.000 2.046 150 E HA -0.166 4.184 4.350 0.000 0.000 0.190 150 E C 1.708 178.368 176.600 0.099 0.000 0.982 150 E CA 1.238 57.671 56.400 0.054 0.000 0.800 150 E CB -0.027 29.700 29.700 0.044 0.000 0.756 150 E HN 0.202 nan 8.360 nan 0.000 0.449 151 E N -0.474 119.808 120.200 0.137 0.000 2.160 151 E HA -0.162 4.188 4.350 0.000 0.000 0.195 151 E C 1.811 178.515 176.600 0.173 0.000 0.991 151 E CA 1.314 57.852 56.400 0.230 0.000 0.810 151 E CB -0.162 29.697 29.700 0.265 0.000 0.742 151 E HN 0.229 nan 8.360 nan 0.000 0.466 152 M N 0.640 120.275 119.600 0.059 0.000 2.213 152 M HA -0.130 4.350 4.480 0.000 0.000 0.263 152 M C 1.529 177.786 176.300 -0.072 0.000 1.062 152 M CA 1.191 56.464 55.300 -0.046 0.000 1.105 152 M CB -0.945 31.612 32.600 -0.071 0.000 1.385 152 M HN 0.200 nan 8.290 nan 0.000 0.417 153 N N -0.448 118.252 118.700 -0.000 0.000 2.135 153 N HA -0.174 4.566 4.740 0.000 0.000 0.186 153 N C 1.748 177.282 175.510 0.040 0.000 1.027 153 N CA 1.088 54.135 53.050 -0.004 0.000 0.849 153 N CB -0.726 37.777 38.487 0.027 0.000 1.002 153 N HN 0.337 nan 8.380 nan 0.000 0.425 154 Y N 1.948 122.234 120.300 -0.023 0.000 2.053 154 Y HA -0.191 4.359 4.550 0.000 0.000 0.277 154 Y C 2.360 178.254 175.900 -0.010 0.000 1.159 154 Y CA 1.214 59.313 58.100 -0.001 0.000 1.125 154 Y CB -0.772 37.715 38.460 0.044 0.000 0.969 154 Y HN -0.073 nan 8.280 nan 0.000 0.492 155 I N 0.332 120.834 120.570 -0.114 0.000 2.361 155 I HA -0.273 3.897 4.170 0.000 0.000 0.251 155 I C 2.266 178.165 176.117 -0.363 0.000 1.133 155 I CA 1.216 62.349 61.300 -0.278 0.000 1.413 155 I CB -0.629 37.297 38.000 -0.122 0.000 1.073 155 I HN 0.381 nan 8.210 nan 0.000 0.424 156 I N 0.011 120.374 120.570 -0.345 0.000 2.286 156 I HA -0.294 3.876 4.170 0.000 0.000 0.248 156 I C 2.520 178.538 176.117 -0.164 0.000 1.115 156 I CA 1.266 62.323 61.300 -0.407 0.000 1.392 156 I CB -0.611 37.156 38.000 -0.389 0.000 1.065 156 I HN 0.270 nan 8.210 nan 0.000 0.418 157 A N 1.192 123.924 122.820 -0.146 0.000 1.873 157 A HA -0.148 4.172 4.320 0.000 0.000 0.215 157 A C 2.235 179.734 177.584 -0.141 0.000 1.186 157 A CA 1.132 53.111 52.037 -0.095 0.000 0.616 157 A CB -0.529 18.435 19.000 -0.060 0.000 0.823 157 A HN 0.254 nan 8.150 nan 0.000 0.442 158 I N 0.204 120.623 120.570 -0.253 0.000 2.163 158 I HA -0.263 3.907 4.170 0.000 0.000 0.243 158 I C 2.444 178.429 176.117 -0.220 0.000 1.085 158 I CA 1.569 62.718 61.300 -0.252 0.000 1.347 158 I CB -1.159 36.634 38.000 -0.345 0.000 1.044 158 I HN 0.311 nan 8.210 nan 0.000 0.408 159 I N 0.525 120.922 120.570 -0.290 0.000 2.361 159 I HA -0.269 3.901 4.170 0.000 0.000 0.251 159 I C 2.370 178.370 176.117 -0.195 0.000 1.133 159 I CA 1.184 62.272 61.300 -0.353 0.000 1.413 159 I CB -0.315 37.359 38.000 -0.543 0.000 1.073 159 I HN 0.279 nan 8.210 nan 0.000 0.424 160 E N 0.587 120.731 120.200 -0.094 0.000 2.153 160 E HA -0.227 4.123 4.350 0.000 0.000 0.194 160 E C 1.974 178.541 176.600 -0.055 0.000 0.988 160 E CA 1.060 57.427 56.400 -0.055 0.000 0.811 160 E CB 0.042 29.737 29.700 -0.009 0.000 0.746 160 E HN 0.502 nan 8.360 nan 0.000 0.466 161 E N 0.121 120.282 120.200 -0.064 0.000 2.216 161 E HA -0.058 4.292 4.350 0.000 0.000 0.192 161 E C 0.301 176.877 176.600 -0.041 0.000 0.988 161 E CA 0.599 56.973 56.400 -0.044 0.000 0.834 161 E CB 0.336 30.010 29.700 -0.043 0.000 0.772 161 E HN 0.151 nan 8.360 nan 0.000 0.479 162 Q N -0.141 119.617 119.800 -0.070 0.000 3.300 162 Q HA 0.143 4.483 4.340 0.000 0.000 0.271 162 Q C -2.299 173.650 176.000 -0.085 0.000 0.926 162 Q CA -1.295 54.473 55.803 -0.059 0.000 0.788 162 Q CB 1.470 30.177 28.738 -0.052 0.000 1.385 162 Q HN 0.059 nan 8.270 nan 0.000 0.424 163 P HA -0.108 nan 4.420 nan 0.000 0.239 163 P C 0.361 177.765 177.300 0.172 0.000 1.184 163 P CA 0.825 63.978 63.100 0.088 0.000 0.760 163 P CB 0.345 32.106 31.700 0.100 0.000 0.884 164 K N -0.890 119.505 120.400 -0.008 0.000 2.537 164 K HA 0.160 4.480 4.320 0.000 0.000 0.206 164 K C 0.097 176.491 176.600 -0.344 0.000 1.041 164 K CA -0.216 55.975 56.287 -0.159 0.000 1.090 164 K CB -0.090 32.430 32.500 0.034 0.000 0.833 164 K HN 0.097 nan 8.250 nan 0.000 0.493 165 N N 0.768 119.314 118.700 -0.257 0.000 2.426 165 N HA 0.055 4.795 4.740 0.000 0.000 0.257 165 N C 0.553 175.970 175.510 -0.155 0.000 1.002 165 N CA -0.014 52.951 53.050 -0.141 0.000 0.942 165 N CB 0.543 38.986 38.487 -0.072 0.000 1.112 165 N HN -0.053 nan 8.380 nan 0.000 0.499 166 Y N 2.755 123.038 120.300 -0.028 0.000 2.128 166 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 166 Y C 2.105 178.033 175.900 0.047 0.000 1.154 166 Y CA 1.612 59.759 58.100 0.078 0.000 1.149 166 Y CB 0.057 38.583 38.460 0.110 0.000 0.976 166 Y HN 0.577 nan 8.280 nan 0.000 0.505 167 Q N -0.308 119.573 119.800 0.135 0.000 2.135 167 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 167 Q C 2.527 178.283 176.000 -0.407 0.000 0.981 167 Q CA 2.029 57.794 55.803 -0.064 0.000 0.856 167 Q CB -0.976 27.736 28.738 -0.044 0.000 0.902 167 Q HN 0.573 nan 8.270 nan 0.000 0.425 168 V N -3.494 116.127 119.914 -0.489 0.000 2.453 168 V HA -0.144 3.976 4.120 0.000 0.000 0.247 168 V C 1.597 177.403 176.094 -0.479 0.000 1.048 168 V CA 1.322 63.189 62.300 -0.721 0.000 1.049 168 V CB -0.975 30.473 31.823 -0.625 0.000 0.672 168 V HN 0.358 nan 8.190 nan 0.000 0.457 169 W N 0.247 121.388 121.300 -0.266 0.000 2.436 169 W HA 0.033 4.693 4.660 0.000 0.000 0.284 169 W C 2.638 179.069 176.519 -0.147 0.000 1.225 169 W CA 1.412 58.632 57.345 -0.209 0.000 1.271 169 W CB -0.420 28.965 29.460 -0.125 0.000 1.114 169 W HN 0.463 nan 8.180 nan 0.000 0.559 170 H N -1.477 117.614 119.070 0.035 0.000 2.326 170 H HA -0.211 4.345 4.556 0.000 0.000 0.301 170 H C 2.116 177.370 175.328 -0.123 0.000 1.081 170 H CA 2.479 58.509 56.048 -0.031 0.000 1.334 170 H CB -0.577 29.182 29.762 -0.005 0.000 1.385 170 H HN 0.139 nan 8.280 nan 0.000 0.504 171 H N 0.393 119.238 119.070 -0.374 0.000 2.319 171 H HA -0.099 4.457 4.556 0.000 0.000 0.299 171 H C 2.615 177.690 175.328 -0.422 0.000 1.092 171 H CA 2.155 57.935 56.048 -0.448 0.000 1.302 171 H CB -0.130 29.294 29.762 -0.563 0.000 1.373 171 H HN 0.264 nan 8.280 nan 0.000 0.497 172 R N 0.250 120.542 120.500 -0.348 0.000 2.096 172 R HA -0.144 4.196 4.340 0.000 0.000 0.235 172 R C 2.551 178.708 176.300 -0.240 0.000 1.127 172 R CA 1.628 57.526 56.100 -0.336 0.000 0.968 172 R CB -0.184 29.891 30.300 -0.375 0.000 0.861 172 R HN 0.333 nan 8.270 nan 0.000 0.440 173 R N 0.074 120.444 120.500 -0.216 0.000 2.092 173 R HA -0.084 4.256 4.340 0.000 0.000 0.231 173 R C 2.027 178.059 176.300 -0.448 0.000 1.119 173 R CA 1.452 57.357 56.100 -0.324 0.000 0.970 173 R CB -0.097 29.877 30.300 -0.543 0.000 0.864 173 R HN 0.115 nan 8.270 nan 0.000 0.440 174 V N 1.413 120.965 119.914 -0.603 0.000 2.343 174 V HA -0.251 3.870 4.120 0.000 0.000 0.247 174 V C 2.375 177.955 176.094 -0.857 0.000 1.051 174 V CA 1.665 63.522 62.300 -0.738 0.000 1.036 174 V CB -0.398 30.876 31.823 -0.915 0.000 0.654 174 V HN 0.340 nan 8.190 nan 0.000 0.451 175 L N -0.440 120.336 121.223 -0.746 0.000 2.017 175 L HA -0.157 4.183 4.340 0.000 0.000 0.208 175 L C 2.501 179.310 176.870 -0.102 0.000 1.073 175 L CA 1.244 55.803 54.840 -0.468 0.000 0.745 175 L CB -0.713 41.130 42.059 -0.360 0.000 0.894 175 L HN 0.196 nan 8.230 nan 0.000 0.432 176 V N -0.131 119.772 119.914 -0.019 0.000 2.392 176 V HA -0.283 3.837 4.120 0.000 0.000 0.249 176 V C 2.359 178.659 176.094 0.343 0.000 1.059 176 V CA 1.776 64.180 62.300 0.174 0.000 1.051 176 V CB -0.496 31.523 31.823 0.328 0.000 0.658 176 V HN 0.459 nan 8.190 nan 0.000 0.455 177 E N -1.094 119.311 120.200 0.341 0.000 2.047 177 E HA -0.215 4.135 4.350 0.000 0.000 0.191 177 E C 2.123 178.969 176.600 0.409 0.000 0.987 177 E CA 1.545 58.197 56.400 0.421 0.000 0.799 177 E CB -0.185 29.699 29.700 0.307 0.000 0.752 177 E HN 0.639 nan 8.360 nan 0.000 0.449 178 W N 0.962 122.336 121.300 0.123 0.000 2.333 178 W HA -0.143 4.517 4.660 0.000 0.000 0.316 178 W C 2.040 178.607 176.519 0.080 0.000 1.215 178 W CA 0.824 58.216 57.345 0.077 0.000 1.278 178 W CB -1.051 28.430 29.460 0.034 0.000 1.154 178 W HN 0.103 nan 8.180 nan 0.000 0.486 179 L N 0.358 121.776 121.223 0.325 0.000 2.465 179 L HA -0.088 4.252 4.340 0.000 0.000 0.224 179 L C 1.199 178.179 176.870 0.183 0.000 1.145 179 L CA 0.953 55.911 54.840 0.196 0.000 0.834 179 L CB -0.841 41.295 42.059 0.127 0.000 0.944 179 L HN 0.058 nan 8.230 nan 0.000 0.451 180 K N -0.049 120.512 120.400 0.267 0.000 3.020 180 K HA -0.237 4.083 4.320 0.000 0.000 0.266 180 K C -0.118 176.625 176.600 0.239 0.000 1.067 180 K CA 0.899 57.397 56.287 0.352 0.000 0.780 180 K CB -1.487 31.159 32.500 0.243 0.000 1.220 180 K HN 0.263 nan 8.250 nan 0.000 0.483 181 D N 0.158 120.589 120.400 0.052 0.000 2.453 181 D HA 0.186 4.826 4.640 0.000 0.000 0.238 181 D C -1.811 174.287 176.300 -0.336 0.000 1.088 181 D CA -2.278 51.656 54.000 -0.109 0.000 0.854 181 D CB 1.306 42.084 40.800 -0.036 0.000 1.076 181 D HN -0.075 nan 8.370 nan 0.000 0.533 182 P HA 0.045 nan 4.420 nan 0.000 0.275 182 P C 1.051 178.155 177.300 -0.326 0.000 1.310 182 P CA 0.012 62.709 63.100 -0.671 0.000 0.904 182 P CB 0.337 31.265 31.700 -1.287 0.000 1.381 183 S N 1.763 117.329 115.700 -0.223 0.000 2.413 183 S HA -0.270 4.200 4.470 0.000 0.000 0.237 183 S C 1.764 176.305 174.600 -0.097 0.000 1.044 183 S CA 1.746 59.867 58.200 -0.131 0.000 1.024 183 S CB -1.292 61.855 63.200 -0.088 0.000 0.829 183 S HN 0.470 nan 8.310 nan 0.000 0.475 184 Q N -0.698 119.049 119.800 -0.089 0.000 2.247 184 Q HA 0.329 4.669 4.340 0.000 0.000 0.211 184 Q C 1.197 177.200 176.000 0.006 0.000 0.861 184 Q CA -0.268 55.508 55.803 -0.045 0.000 0.949 184 Q CB 0.132 28.840 28.738 -0.050 0.000 1.115 184 Q HN 0.301 nan 8.270 nan 0.000 0.507 185 E N 2.069 122.263 120.200 -0.009 0.000 2.017 185 E HA -0.104 4.246 4.350 0.000 0.000 0.193 185 E C 2.064 178.725 176.600 0.101 0.000 0.997 185 E CA 1.005 57.468 56.400 0.105 0.000 0.804 185 E CB -0.308 29.428 29.700 0.061 0.000 0.757 185 E HN 0.380 nan 8.360 nan 0.000 0.448 186 L N 0.858 122.062 121.223 -0.032 0.000 2.081 186 L HA -0.217 4.123 4.340 0.000 0.000 0.212 186 L C 2.633 179.425 176.870 -0.130 0.000 1.080 186 L CA 1.527 56.296 54.840 -0.119 0.000 0.754 186 L CB -0.447 41.505 42.059 -0.178 0.000 0.893 186 L HN 0.226 nan 8.230 nan 0.000 0.433 187 E N -0.035 120.132 120.200 -0.055 0.000 2.072 187 E HA -0.237 4.113 4.350 0.000 0.000 0.190 187 E C 2.159 178.767 176.600 0.013 0.000 0.982 187 E CA 0.927 57.304 56.400 -0.038 0.000 0.803 187 E CB -0.053 29.643 29.700 -0.007 0.000 0.755 187 E HN 0.364 nan 8.360 nan 0.000 0.453 188 F N 1.590 121.501 119.950 -0.065 0.000 2.075 188 F HA -0.171 4.356 4.527 0.000 0.000 0.297 188 F C 1.932 177.712 175.800 -0.034 0.000 1.113 188 F CA 1.499 59.469 58.000 -0.051 0.000 1.218 188 F CB -0.348 38.623 39.000 -0.049 0.000 0.984 188 F HN -0.019 nan 8.300 nan 0.000 0.472 189 I N 0.497 120.962 120.570 -0.175 0.000 2.208 189 I HA -0.321 3.849 4.170 0.000 0.000 0.245 189 I C 2.703 178.629 176.117 -0.318 0.000 1.097 189 I CA 1.246 62.378 61.300 -0.280 0.000 1.363 189 I CB -1.004 36.932 38.000 -0.106 0.000 1.051 189 I HN 0.281 nan 8.210 nan 0.000 0.413 190 A N 0.446 123.116 122.820 -0.250 0.000 1.940 190 A HA -0.246 4.074 4.320 0.000 0.000 0.219 190 A C 1.956 179.470 177.584 -0.117 0.000 1.176 190 A CA 2.078 54.022 52.037 -0.155 0.000 0.631 190 A CB -0.534 18.384 19.000 -0.137 0.000 0.814 190 A HN 0.372 nan 8.150 nan 0.000 0.446 191 D N 0.011 120.312 120.400 -0.165 0.000 2.097 191 D HA -0.098 4.542 4.640 0.000 0.000 0.197 191 D C 1.939 178.128 176.300 -0.185 0.000 0.984 191 D CA 0.937 54.852 54.000 -0.142 0.000 0.826 191 D CB -0.275 40.451 40.800 -0.123 0.000 0.973 191 D HN 0.326 nan 8.370 nan 0.000 0.460 192 I N 1.108 121.482 120.570 -0.327 0.000 2.286 192 I HA -0.191 3.979 4.170 0.000 0.000 0.248 192 I C 2.343 178.368 176.117 -0.154 0.000 1.115 192 I CA 0.732 61.874 61.300 -0.262 0.000 1.392 192 I CB -0.861 36.945 38.000 -0.323 0.000 1.065 192 I HN 0.058 nan 8.210 nan 0.000 0.418 193 L N 0.586 121.695 121.223 -0.189 0.000 2.633 193 L HA -0.134 4.206 4.340 0.000 0.000 0.235 193 L C 1.836 178.678 176.870 -0.047 0.000 1.163 193 L CA 0.417 55.167 54.840 -0.149 0.000 0.859 193 L CB -0.541 41.372 42.059 -0.244 0.000 0.973 193 L HN 0.311 nan 8.230 nan 0.000 0.451 194 N N 0.290 118.962 118.700 -0.047 0.000 2.395 194 N HA -0.108 4.632 4.740 0.000 0.000 0.175 194 N C 1.679 177.185 175.510 -0.005 0.000 1.029 194 N CA 0.677 53.719 53.050 -0.014 0.000 0.897 194 N CB 0.230 38.707 38.487 -0.016 0.000 0.991 194 N HN 0.570 nan 8.380 nan 0.000 0.441 195 Q N -0.416 119.374 119.800 -0.016 0.000 2.360 195 Q HA 0.127 4.467 4.340 0.000 0.000 0.202 195 Q C -0.799 175.212 176.000 0.018 0.000 0.915 195 Q CA 0.375 56.178 55.803 0.000 0.000 0.943 195 Q CB 0.593 29.326 28.738 -0.008 0.000 1.064 195 Q HN -0.135 nan 8.270 nan 0.000 0.511 196 D N -0.403 120.011 120.400 0.023 0.000 2.229 196 D HA 0.131 4.771 4.640 0.000 0.000 0.209 196 D C -0.524 175.820 176.300 0.073 0.000 1.295 196 D CA 0.090 54.122 54.000 0.053 0.000 0.913 196 D CB 0.717 41.555 40.800 0.062 0.000 1.581 196 D HN 0.083 nan 8.370 nan 0.000 0.502 197 A N 3.238 126.123 122.820 0.109 0.000 2.239 197 A HA -0.010 4.310 4.320 0.000 0.000 0.209 197 A C 1.322 179.140 177.584 0.390 0.000 1.171 197 A CA 0.743 52.898 52.037 0.195 0.000 0.768 197 A CB 0.068 19.171 19.000 0.172 0.000 0.790 197 A HN 0.397 nan 8.150 nan 0.000 0.478 198 K N -0.170 120.403 120.400 0.289 0.000 2.469 198 K HA 0.081 4.401 4.320 0.000 0.000 0.204 198 K C 0.028 176.810 176.600 0.302 0.000 1.047 198 K CA -0.423 56.057 56.287 0.323 0.000 1.072 198 K CB 0.274 32.879 32.500 0.175 0.000 0.863 198 K HN 0.282 nan 8.250 nan 0.000 0.530 199 N N 1.511 120.344 118.700 0.222 0.000 2.417 199 N HA -0.129 4.611 4.740 0.000 0.000 0.272 199 N C 0.493 176.092 175.510 0.148 0.000 1.304 199 N CA 0.493 53.627 53.050 0.141 0.000 0.906 199 N CB 0.200 38.719 38.487 0.053 0.000 1.135 199 N HN 0.195 nan 8.380 nan 0.000 0.483 200 Y N 4.602 124.886 120.300 -0.027 0.000 2.224 200 Y HA -0.237 4.313 4.550 0.000 0.000 0.289 200 Y C 2.058 177.780 175.900 -0.298 0.000 1.146 200 Y CA 1.656 59.686 58.100 -0.117 0.000 1.182 200 Y CB 0.057 38.377 38.460 -0.233 0.000 0.983 200 Y HN 0.712 nan 8.280 nan 0.000 0.524 201 H N -1.178 117.759 119.070 -0.220 0.000 2.352 201 H HA -0.156 4.400 4.556 0.000 0.000 0.299 201 H C 2.329 176.989 175.328 -1.113 0.000 1.097 201 H CA 1.291 56.894 56.048 -0.742 0.000 1.311 201 H CB -0.636 28.444 29.762 -1.137 0.000 1.377 201 H HN 0.493 nan 8.280 nan 0.000 0.504 202 A N 0.797 123.141 122.820 -0.794 0.000 1.877 202 A HA -0.167 4.153 4.320 0.000 0.000 0.216 202 A C 2.293 179.583 177.584 -0.490 0.000 1.186 202 A CA 1.269 52.849 52.037 -0.761 0.000 0.620 202 A CB -1.184 17.530 19.000 -0.478 0.000 0.822 202 A HN 0.435 nan 8.150 nan 0.000 0.443 203 W N -0.335 120.783 121.300 -0.302 0.000 2.402 203 W HA -0.108 4.552 4.660 0.000 0.000 0.286 203 W C 2.628 178.962 176.519 -0.309 0.000 1.221 203 W CA 1.359 58.539 57.345 -0.275 0.000 1.257 203 W CB -0.108 29.152 29.460 -0.333 0.000 1.120 203 W HN 0.503 nan 8.180 nan 0.000 0.551 204 Q N -0.480 119.230 119.800 -0.149 0.000 2.046 204 Q HA -0.281 4.059 4.340 0.000 0.000 0.200 204 Q C 2.090 178.090 176.000 -0.001 0.000 0.975 204 Q CA 1.986 57.719 55.803 -0.117 0.000 0.836 204 Q CB -0.358 28.325 28.738 -0.092 0.000 0.896 204 Q HN 0.378 nan 8.270 nan 0.000 0.428 205 H N 0.048 119.037 119.070 -0.135 0.000 2.353 205 H HA -0.059 4.497 4.556 0.000 0.000 0.300 205 H C 2.092 177.515 175.328 0.158 0.000 1.090 205 H CA 1.947 58.032 56.048 0.062 0.000 1.327 205 H CB 0.116 29.907 29.762 0.049 0.000 1.383 205 H HN 0.112 nan 8.280 nan 0.000 0.508 206 R N 0.098 120.634 120.500 0.060 0.000 2.081 206 R HA -0.146 4.194 4.340 0.000 0.000 0.235 206 R C 2.257 178.545 176.300 -0.020 0.000 1.131 206 R CA 1.894 57.993 56.100 -0.001 0.000 0.960 206 R CB -0.033 30.227 30.300 -0.067 0.000 0.856 206 R HN 0.518 nan 8.270 nan 0.000 0.436 207 Q N -1.060 118.701 119.800 -0.065 0.000 2.167 207 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 207 Q C 1.664 177.669 176.000 0.008 0.000 0.970 207 Q CA 1.568 57.247 55.803 -0.206 0.000 0.855 207 Q CB -0.184 28.184 28.738 -0.617 0.000 0.911 207 Q HN 0.472 nan 8.270 nan 0.000 0.438 208 W N 0.667 121.900 121.300 -0.113 0.000 2.378 208 W HA -0.193 4.467 4.660 0.000 0.000 0.313 208 W C 1.826 178.321 176.519 -0.041 0.000 1.197 208 W CA 1.257 58.566 57.345 -0.060 0.000 1.304 208 W CB -0.479 28.928 29.460 -0.089 0.000 1.148 208 W HN -0.195 nan 8.180 nan 0.000 0.494 209 V N 1.676 121.442 119.914 -0.248 0.000 2.255 209 V HA -0.369 3.751 4.120 0.000 0.000 0.247 209 V C 2.351 178.253 176.094 -0.320 0.000 1.051 209 V CA 2.411 64.456 62.300 -0.425 0.000 1.018 209 V CB -1.106 30.582 31.823 -0.225 0.000 0.641 209 V HN 0.254 nan 8.190 nan 0.000 0.445 210 I N -0.509 119.887 120.570 -0.289 0.000 2.151 210 I HA -0.376 3.794 4.170 0.000 0.000 0.243 210 I C 2.658 178.361 176.117 -0.690 0.000 1.080 210 I CA 2.183 63.193 61.300 -0.483 0.000 1.339 210 I CB -0.346 37.388 38.000 -0.444 0.000 1.039 210 I HN 0.401 nan 8.210 nan 0.000 0.409 211 Q N 0.618 120.169 119.800 -0.416 0.000 2.049 211 Q HA -0.263 4.077 4.340 0.000 0.000 0.198 211 Q C 2.104 177.973 176.000 -0.219 0.000 0.971 211 Q CA 1.652 57.344 55.803 -0.185 0.000 0.833 211 Q CB 0.024 28.834 28.738 0.121 0.000 0.896 211 Q HN 0.251 nan 8.270 nan 0.000 0.434 212 E N -0.446 119.489 120.200 -0.442 0.000 2.110 212 E HA -0.150 4.200 4.350 0.000 0.000 0.193 212 E C 0.372 176.535 176.600 -0.729 0.000 0.988 212 E CA 1.248 57.258 56.400 -0.651 0.000 0.804 212 E CB 0.011 29.008 29.700 -1.171 0.000 0.745 212 E HN 0.412 nan 8.360 nan 0.000 0.458 213 F N 0.042 119.765 119.950 -0.378 0.000 2.668 213 F HA 0.380 4.907 4.527 0.000 0.000 0.301 213 F C -0.125 175.554 175.800 -0.202 0.000 1.106 213 F CA -0.366 57.483 58.000 -0.252 0.000 1.289 213 F CB 0.138 38.981 39.000 -0.261 0.000 1.006 213 F HN -0.230 nan 8.300 nan 0.000 0.535 214 R N 1.296 121.734 120.500 -0.104 0.000 3.022 214 R HA -0.195 4.145 4.340 0.000 0.000 0.248 214 R C -0.685 175.530 176.300 -0.142 0.000 0.874 214 R CA 0.281 56.349 56.100 -0.054 0.000 0.626 214 R CB -2.115 28.279 30.300 0.156 0.000 1.255 214 R HN 0.394 nan 8.270 nan 0.000 0.496 215 L N 0.071 121.037 121.223 -0.429 0.000 3.047 215 L HA 0.185 4.525 4.340 0.000 0.000 0.242 215 L C 0.930 177.625 176.870 -0.292 0.000 1.315 215 L CA -0.406 54.276 54.840 -0.264 0.000 1.042 215 L CB -0.077 41.848 42.059 -0.224 0.000 1.420 215 L HN 0.375 nan 8.230 nan 0.000 0.517 216 W N -0.635 120.647 121.300 -0.030 0.000 2.523 216 W HA -0.024 4.636 4.660 0.000 0.000 0.278 216 W C 1.768 178.265 176.519 -0.036 0.000 1.236 216 W CA -0.020 57.297 57.345 -0.046 0.000 1.306 216 W CB -0.222 29.183 29.460 -0.092 0.000 1.101 216 W HN 0.314 nan 8.180 nan 0.000 0.577 217 D N 0.515 121.023 120.400 0.179 0.000 2.339 217 D HA -0.283 4.357 4.640 0.000 0.000 0.189 217 D C 0.915 177.253 176.300 0.064 0.000 1.022 217 D CA 2.078 56.134 54.000 0.092 0.000 0.884 217 D CB -0.642 40.191 40.800 0.054 0.000 0.916 217 D HN 0.400 nan 8.370 nan 0.000 0.453 218 N N -1.300 117.432 118.700 0.054 0.000 2.171 218 N HA 0.054 4.794 4.740 0.000 0.000 0.212 218 N C 0.930 176.491 175.510 0.086 0.000 1.184 218 N CA -0.161 52.919 53.050 0.050 0.000 0.888 218 N CB 0.729 39.231 38.487 0.024 0.000 1.038 218 N HN -0.032 nan 8.380 nan 0.000 0.517 219 E N 1.450 121.716 120.200 0.111 0.000 2.072 219 E HA -0.087 4.264 4.350 0.000 0.000 0.191 219 E C 1.665 178.373 176.600 0.180 0.000 0.985 219 E CA 0.778 57.285 56.400 0.178 0.000 0.801 219 E CB -0.079 29.748 29.700 0.211 0.000 0.750 219 E HN 0.192 nan 8.360 nan 0.000 0.452 220 L N 0.922 122.208 121.223 0.105 0.000 2.187 220 L HA -0.177 4.163 4.340 0.000 0.000 0.213 220 L C 2.261 179.126 176.870 -0.008 0.000 1.100 220 L CA 1.918 56.770 54.840 0.020 0.000 0.765 220 L CB -0.489 41.547 42.059 -0.038 0.000 0.904 220 L HN 0.279 nan 8.230 nan 0.000 0.437 221 Q N -2.263 117.559 119.800 0.037 0.000 2.096 221 Q HA -0.245 4.095 4.340 0.000 0.000 0.197 221 Q C 2.211 178.252 176.000 0.068 0.000 0.964 221 Q CA 1.359 57.178 55.803 0.028 0.000 0.838 221 Q CB -0.332 28.431 28.738 0.042 0.000 0.906 221 Q HN 0.598 nan 8.270 nan 0.000 0.444 222 Y N 0.531 120.832 120.300 0.003 0.000 2.181 222 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 222 Y C 1.953 177.868 175.900 0.026 0.000 1.146 222 Y CA 1.483 59.596 58.100 0.022 0.000 1.164 222 Y CB -0.437 38.052 38.460 0.048 0.000 0.982 222 Y HN -0.047 nan 8.280 nan 0.000 0.515 223 V N 0.552 120.467 119.914 0.001 0.000 2.255 223 V HA -0.334 3.786 4.120 0.000 0.000 0.247 223 V C 2.202 178.169 176.094 -0.213 0.000 1.051 223 V CA 2.328 64.549 62.300 -0.130 0.000 1.018 223 V CB -0.716 31.052 31.823 -0.091 0.000 0.641 223 V HN 0.373 nan 8.190 nan 0.000 0.445 224 D N -0.749 119.550 120.400 -0.169 0.000 2.158 224 D HA -0.208 4.432 4.640 0.000 0.000 0.197 224 D C 2.211 178.446 176.300 -0.107 0.000 0.995 224 D CA 1.383 55.300 54.000 -0.140 0.000 0.846 224 D CB -0.187 40.541 40.800 -0.120 0.000 0.941 224 D HN 0.478 nan 8.370 nan 0.000 0.456 225 Q N 0.285 120.012 119.800 -0.123 0.000 2.079 225 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 225 Q C 2.448 178.355 176.000 -0.155 0.000 0.974 225 Q CA 0.621 56.357 55.803 -0.113 0.000 0.840 225 Q CB -0.110 28.573 28.738 -0.093 0.000 0.898 225 Q HN 0.332 nan 8.270 nan 0.000 0.430 226 L N 0.457 121.525 121.223 -0.258 0.000 2.156 226 L HA -0.120 4.220 4.340 0.000 0.000 0.208 226 L C 2.417 179.195 176.870 -0.153 0.000 1.095 226 L CA 0.499 55.206 54.840 -0.223 0.000 0.770 226 L CB -0.263 41.623 42.059 -0.288 0.000 0.914 226 L HN 0.248 nan 8.230 nan 0.000 0.439 227 L N -0.605 120.504 121.223 -0.191 0.000 2.362 227 L HA -0.167 4.173 4.340 0.000 0.000 0.219 227 L C 2.598 179.416 176.870 -0.086 0.000 1.134 227 L CA 0.659 55.386 54.840 -0.188 0.000 0.807 227 L CB -0.294 41.579 42.059 -0.311 0.000 0.927 227 L HN 0.095 nan 8.230 nan 0.000 0.447 228 K N -0.668 119.691 120.400 -0.067 0.000 2.211 228 K HA -0.016 4.304 4.320 0.000 0.000 0.201 228 K C 1.736 178.324 176.600 -0.020 0.000 1.052 228 K CA 0.658 56.926 56.287 -0.031 0.000 0.973 228 K CB -0.128 32.357 32.500 -0.024 0.000 0.766 228 K HN 0.519 nan 8.250 nan 0.000 0.466 229 E N 0.370 120.551 120.200 -0.031 0.000 2.208 229 E HA -0.075 4.275 4.350 0.000 0.000 0.193 229 E C 0.078 176.681 176.600 0.006 0.000 0.988 229 E CA 0.946 57.339 56.400 -0.012 0.000 0.828 229 E CB 0.191 29.879 29.700 -0.020 0.000 0.763 229 E HN 0.253 nan 8.360 nan 0.000 0.478 230 D N -0.292 120.112 120.400 0.006 0.000 2.492 230 D HA -0.048 4.592 4.640 0.000 0.000 0.229 230 D C -0.014 176.318 176.300 0.053 0.000 1.345 230 D CA -0.183 53.839 54.000 0.035 0.000 0.912 230 D CB 0.749 41.575 40.800 0.044 0.000 1.526 230 D HN -0.113 nan 8.370 nan 0.000 0.505 231 V N 4.265 124.226 119.914 0.078 0.000 3.026 231 V HA -0.034 4.086 4.120 0.000 0.000 0.265 231 V C 1.659 177.929 176.094 0.292 0.000 1.121 231 V CA 1.546 63.944 62.300 0.164 0.000 1.142 231 V CB -0.345 31.568 31.823 0.149 0.000 0.730 231 V HN 0.439 nan 8.190 nan 0.000 0.503 232 R N 0.313 120.920 120.500 0.179 0.000 2.317 232 R HA 0.117 4.457 4.340 0.000 0.000 0.208 232 R C 0.736 177.127 176.300 0.151 0.000 0.914 232 R CA -0.135 56.057 56.100 0.154 0.000 1.060 232 R CB -0.166 30.196 30.300 0.104 0.000 1.015 232 R HN 0.404 nan 8.270 nan 0.000 0.498 233 N N 1.766 120.560 118.700 0.157 0.000 2.406 233 N HA -0.071 4.669 4.740 0.000 0.000 0.269 233 N C 0.497 176.090 175.510 0.138 0.000 1.210 233 N CA 0.250 53.363 53.050 0.105 0.000 0.966 233 N CB 0.524 39.045 38.487 0.056 0.000 1.293 233 N HN 0.042 nan 8.380 nan 0.000 0.491 234 N N 1.984 120.741 118.700 0.095 0.000 2.205 234 N HA -0.140 4.600 4.740 0.000 0.000 0.186 234 N C 1.099 176.582 175.510 -0.045 0.000 1.015 234 N CA 1.516 54.610 53.050 0.073 0.000 0.862 234 N CB 0.221 38.712 38.487 0.006 0.000 0.986 234 N HN 0.389 nan 8.380 nan 0.000 0.429 235 S N -0.976 114.599 115.700 -0.209 0.000 2.382 235 S HA -0.079 4.391 4.470 0.000 0.000 0.228 235 S C 1.978 176.091 174.600 -0.811 0.000 1.027 235 S CA 1.045 58.885 58.200 -0.600 0.000 0.991 235 S CB -0.252 62.430 63.200 -0.864 0.000 0.823 235 S HN 0.193 nan 8.310 nan 0.000 0.469 236 V N -0.143 119.442 119.914 -0.549 0.000 2.453 236 V HA -0.123 3.997 4.120 0.000 0.000 0.247 236 V C 1.860 177.729 176.094 -0.375 0.000 1.048 236 V CA 1.241 63.239 62.300 -0.503 0.000 1.049 236 V CB -0.791 30.837 31.823 -0.325 0.000 0.672 236 V HN 0.563 nan 8.190 nan 0.000 0.457 237 W N 0.602 121.756 121.300 -0.244 0.000 2.363 237 W HA -0.157 4.503 4.660 0.000 0.000 0.296 237 W C 2.507 178.949 176.519 -0.128 0.000 1.212 237 W CA 1.718 58.935 57.345 -0.214 0.000 1.260 237 W CB -0.505 28.853 29.460 -0.170 0.000 1.131 237 W HN 0.313 nan 8.180 nan 0.000 0.530 238 N N 0.115 118.844 118.700 0.048 0.000 2.142 238 N HA -0.231 4.509 4.740 0.000 0.000 0.186 238 N C 1.731 177.295 175.510 0.090 0.000 1.023 238 N CA 1.643 54.727 53.050 0.056 0.000 0.852 238 N CB -0.376 38.056 38.487 -0.091 0.000 0.998 238 N HN -0.004 nan 8.380 nan 0.000 0.424 239 Q N 0.841 120.583 119.800 -0.098 0.000 2.135 239 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 239 Q C 2.089 178.220 176.000 0.218 0.000 0.981 239 Q CA 1.436 57.276 55.803 0.061 0.000 0.856 239 Q CB -0.261 28.424 28.738 -0.088 0.000 0.902 239 Q HN 0.347 nan 8.270 nan 0.000 0.425 240 R N -1.005 119.530 120.500 0.058 0.000 2.080 240 R HA -0.210 4.130 4.340 0.000 0.000 0.236 240 R C 2.372 178.819 176.300 0.246 0.000 1.137 240 R CA 1.692 57.812 56.100 0.034 0.000 0.943 240 R CB -0.566 29.588 30.300 -0.244 0.000 0.846 240 R HN 0.514 nan 8.270 nan 0.000 0.431 241 H N -0.161 119.107 119.070 0.330 0.000 2.387 241 H HA -0.190 4.366 4.556 0.000 0.000 0.299 241 H C 1.870 177.431 175.328 0.387 0.000 1.090 241 H CA 1.926 58.280 56.048 0.510 0.000 1.332 241 H CB -0.317 29.753 29.762 0.513 0.000 1.386 241 H HN 0.243 nan 8.280 nan 0.000 0.516 242 F N 1.277 121.448 119.950 0.369 0.000 2.069 242 F HA -0.231 4.296 4.527 0.000 0.000 0.298 242 F C 2.433 178.392 175.800 0.266 0.000 1.113 242 F CA 1.753 59.943 58.000 0.316 0.000 1.214 242 F CB -0.943 38.221 39.000 0.273 0.000 0.978 242 F HN -0.030 nan 8.300 nan 0.000 0.474 243 V N 1.255 121.240 119.914 0.118 0.000 2.233 243 V HA -0.338 3.782 4.120 0.000 0.000 0.247 243 V C 2.562 178.525 176.094 -0.219 0.000 1.050 243 V CA 2.353 64.649 62.300 -0.006 0.000 1.010 243 V CB -0.751 31.160 31.823 0.147 0.000 0.637 243 V HN 0.422 nan 8.190 nan 0.000 0.444 244 I N 1.197 121.662 120.570 -0.174 0.000 2.127 244 I HA -0.261 3.909 4.170 0.000 0.000 0.241 244 I C 2.632 178.488 176.117 -0.435 0.000 1.075 244 I CA 2.088 63.174 61.300 -0.356 0.000 1.334 244 I CB -0.658 37.059 38.000 -0.470 0.000 1.040 244 I HN 0.503 nan 8.210 nan 0.000 0.405 245 S N 0.287 115.801 115.700 -0.310 0.000 2.469 245 S HA -0.094 4.376 4.470 0.000 0.000 0.238 245 S C 1.432 175.862 174.600 -0.284 0.000 0.998 245 S CA 0.899 58.974 58.200 -0.208 0.000 0.957 245 S CB -0.402 62.747 63.200 -0.084 0.000 0.764 245 S HN 0.443 nan 8.310 nan 0.000 0.514 246 N N 1.121 119.527 118.700 -0.490 0.000 2.230 246 N HA 0.144 4.884 4.740 0.000 0.000 0.202 246 N C 0.963 175.895 175.510 -0.964 0.000 1.119 246 N CA 1.008 53.599 53.050 -0.764 0.000 0.851 246 N CB 0.926 38.693 38.487 -1.200 0.000 0.990 246 N HN 0.819 nan 8.380 nan 0.000 0.497 247 T N -3.571 110.576 114.554 -0.678 0.000 3.212 247 T HA -0.011 4.339 4.350 0.000 0.000 0.157 247 T C 1.839 176.321 174.700 -0.364 0.000 0.908 247 T CA 0.743 62.505 62.100 -0.565 0.000 0.954 247 T CB -0.548 68.026 68.868 -0.490 0.000 1.709 247 T HN -0.016 nan 8.240 nan 0.000 0.335 248 T N -0.085 114.277 114.554 -0.319 0.000 2.904 248 T HA 0.408 4.758 4.350 0.000 0.000 0.267 248 T C 1.526 176.075 174.700 -0.252 0.000 1.059 248 T CA 1.151 63.099 62.100 -0.255 0.000 1.137 248 T CB -1.370 67.353 68.868 -0.242 0.000 0.879 248 T HN 1.807 nan 8.240 nan 0.000 0.467 249 G N 0.359 108.965 108.800 -0.324 0.000 2.796 249 G HA2 -0.172 3.788 3.960 0.000 0.000 0.571 249 G HA3 -0.172 3.788 3.960 0.000 0.000 0.571 249 G C -0.240 174.474 174.900 -0.310 0.000 1.370 249 G CA -0.127 44.828 45.100 -0.242 0.000 0.856 249 G HN 0.384 nan 8.290 nan 0.000 0.538 250 Y N 0.128 120.370 120.300 -0.098 0.000 2.507 250 Y HA 0.350 4.900 4.550 0.000 0.000 0.254 250 Y C 2.659 178.536 175.900 -0.039 0.000 1.171 250 Y CA 0.851 58.907 58.100 -0.072 0.000 1.238 250 Y CB 0.924 39.337 38.460 -0.079 0.000 1.148 250 Y HN 0.420 nan 8.280 nan 0.000 0.525 251 S N -0.601 115.143 115.700 0.073 0.000 2.428 251 S HA -0.119 4.351 4.470 0.000 0.000 0.230 251 S C 0.585 175.203 174.600 0.029 0.000 1.014 251 S CA 0.632 58.862 58.200 0.051 0.000 0.957 251 S CB -0.201 63.014 63.200 0.025 0.000 0.784 251 S HN 0.361 nan 8.310 nan 0.000 0.499 252 D N 1.751 122.149 120.400 -0.003 0.000 2.348 252 D HA 0.073 4.713 4.640 0.000 0.000 0.259 252 D C 0.992 177.298 176.300 0.011 0.000 1.296 252 D CA -0.028 53.965 54.000 -0.012 0.000 0.931 252 D CB 0.288 41.060 40.800 -0.048 0.000 1.067 252 D HN 0.120 nan 8.370 nan 0.000 0.503 253 R N 2.943 123.461 120.500 0.030 0.000 2.185 253 R HA -0.218 4.122 4.340 0.000 0.000 0.247 253 R C 1.873 178.195 176.300 0.036 0.000 1.159 253 R CA 1.477 57.606 56.100 0.050 0.000 0.988 253 R CB -0.160 30.172 30.300 0.052 0.000 0.871 253 R HN 0.494 nan 8.270 nan 0.000 0.458 254 A N 0.603 123.430 122.820 0.013 0.000 1.898 254 A HA -0.103 4.217 4.320 0.000 0.000 0.216 254 A C 2.359 179.941 177.584 -0.004 0.000 1.181 254 A CA 1.392 53.431 52.037 0.003 0.000 0.620 254 A CB -0.371 18.622 19.000 -0.011 0.000 0.819 254 A HN 0.116 nan 8.150 nan 0.000 0.442 255 V N -0.259 119.641 119.914 -0.024 0.000 2.307 255 V HA -0.196 3.924 4.120 0.000 0.000 0.245 255 V C 2.452 178.552 176.094 0.009 0.000 1.045 255 V CA 1.736 64.005 62.300 -0.051 0.000 1.024 255 V CB -0.944 30.797 31.823 -0.136 0.000 0.651 255 V HN 0.549 nan 8.190 nan 0.000 0.449 256 L N 0.442 121.699 121.223 0.057 0.000 2.013 256 L HA -0.232 4.108 4.340 0.000 0.000 0.212 256 L C 2.433 179.350 176.870 0.078 0.000 1.073 256 L CA 2.295 57.209 54.840 0.123 0.000 0.753 256 L CB -0.772 41.352 42.059 0.109 0.000 0.890 256 L HN 0.439 nan 8.230 nan 0.000 0.432 257 E N -0.719 119.515 120.200 0.056 0.000 2.051 257 E HA -0.287 4.063 4.350 0.000 0.000 0.192 257 E C 2.436 179.069 176.600 0.055 0.000 0.991 257 E CA 1.176 57.604 56.400 0.046 0.000 0.799 257 E CB -0.205 29.521 29.700 0.043 0.000 0.748 257 E HN 0.455 nan 8.360 nan 0.000 0.449 258 R N 0.410 120.939 120.500 0.049 0.000 2.103 258 R HA -0.183 4.157 4.340 0.000 0.000 0.242 258 R C 2.013 178.382 176.300 0.116 0.000 1.142 258 R CA 1.626 57.759 56.100 0.056 0.000 0.960 258 R CB -0.024 30.283 30.300 0.012 0.000 0.858 258 R HN 0.125 nan 8.270 nan 0.000 0.439 259 E N 0.110 120.395 120.200 0.142 0.000 2.047 259 E HA -0.116 4.234 4.350 0.000 0.000 0.191 259 E C 2.121 178.893 176.600 0.286 0.000 0.987 259 E CA 1.111 57.677 56.400 0.277 0.000 0.799 259 E CB -0.362 29.558 29.700 0.366 0.000 0.752 259 E HN 0.182 nan 8.360 nan 0.000 0.449 260 V N 1.848 121.846 119.914 0.141 0.000 2.392 260 V HA -0.247 3.873 4.120 0.000 0.000 0.249 260 V C 2.520 178.642 176.094 0.045 0.000 1.059 260 V CA 1.564 63.893 62.300 0.048 0.000 1.051 260 V CB -0.399 31.396 31.823 -0.046 0.000 0.658 260 V HN 0.212 nan 8.190 nan 0.000 0.455 261 Q N -1.018 118.825 119.800 0.071 0.000 2.046 261 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 261 Q C 2.159 178.211 176.000 0.087 0.000 0.975 261 Q CA 2.018 57.851 55.803 0.051 0.000 0.836 261 Q CB -0.519 28.254 28.738 0.057 0.000 0.896 261 Q HN 0.776 nan 8.270 nan 0.000 0.428 262 Y N 1.461 121.785 120.300 0.040 0.000 2.151 262 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 262 Y C 2.222 178.174 175.900 0.087 0.000 1.166 262 Y CA 2.201 60.331 58.100 0.051 0.000 1.163 262 Y CB -0.428 38.071 38.460 0.064 0.000 0.974 262 Y HN 0.084 nan 8.280 nan 0.000 0.511 263 T N 1.176 115.820 114.554 0.151 0.000 2.737 263 T HA -0.177 4.174 4.350 0.000 0.000 0.265 263 T C 2.065 176.658 174.700 -0.178 0.000 1.038 263 T CA 1.731 63.874 62.100 0.072 0.000 1.144 263 T CB -0.621 68.373 68.868 0.210 0.000 0.866 263 T HN 0.319 nan 8.240 nan 0.000 0.434 264 L N 1.164 122.273 121.223 -0.190 0.000 2.079 264 L HA -0.160 4.180 4.340 0.000 0.000 0.210 264 L C 3.004 179.738 176.870 -0.226 0.000 1.081 264 L CA 1.258 55.938 54.840 -0.268 0.000 0.752 264 L CB -0.644 41.288 42.059 -0.211 0.000 0.896 264 L HN 0.230 nan 8.230 nan 0.000 0.433 265 E N -0.828 119.264 120.200 -0.180 0.000 2.072 265 E HA -0.173 4.177 4.350 0.000 0.000 0.191 265 E C 2.170 178.665 176.600 -0.175 0.000 0.985 265 E CA 1.175 57.479 56.400 -0.160 0.000 0.801 265 E CB -0.210 29.409 29.700 -0.136 0.000 0.750 265 E HN 0.393 nan 8.360 nan 0.000 0.452 266 M N -0.363 119.096 119.600 -0.235 0.000 2.175 266 M HA 0.097 4.577 4.480 0.000 0.000 0.264 266 M C 2.340 178.574 176.300 -0.110 0.000 1.063 266 M CA 1.228 56.434 55.300 -0.156 0.000 1.119 266 M CB -0.928 31.619 32.600 -0.088 0.000 1.377 266 M HN 0.240 nan 8.290 nan 0.000 0.415 267 I N 0.680 121.123 120.570 -0.211 0.000 2.226 267 I HA -0.282 3.888 4.170 0.000 0.000 0.245 267 I C 2.872 178.956 176.117 -0.055 0.000 1.100 267 I CA 1.751 62.912 61.300 -0.231 0.000 1.374 267 I CB -0.701 36.973 38.000 -0.543 0.000 1.057 267 I HN 0.342 nan 8.210 nan 0.000 0.413 268 K N 0.649 120.986 120.400 -0.106 0.000 2.147 268 K HA -0.139 4.181 4.320 0.000 0.000 0.205 268 K C 1.815 178.497 176.600 0.137 0.000 1.049 268 K CA 1.292 57.553 56.287 -0.044 0.000 0.936 268 K CB -0.939 31.469 32.500 -0.154 0.000 0.722 268 K HN 0.158 nan 8.250 nan 0.000 0.446 269 L N -0.501 120.756 121.223 0.057 0.000 2.109 269 L HA 0.093 4.434 4.340 0.000 0.000 0.207 269 L C 0.518 177.446 176.870 0.097 0.000 1.086 269 L CA 1.037 55.918 54.840 0.069 0.000 0.760 269 L CB 0.574 42.648 42.059 0.025 0.000 0.910 269 L HN 0.155 nan 8.230 nan 0.000 0.437 270 V N 0.678 120.657 119.914 0.108 0.000 2.564 270 V HA 0.197 4.317 4.120 0.000 0.000 0.259 270 V C -1.588 174.623 176.094 0.196 0.000 0.936 270 V CA -0.760 61.624 62.300 0.141 0.000 0.867 270 V CB 1.292 33.186 31.823 0.119 0.000 1.076 270 V HN 0.028 nan 8.190 nan 0.000 0.476 271 P HA -0.184 nan 4.420 nan 0.000 0.218 271 P C 0.511 178.119 177.300 0.513 0.000 1.146 271 P CA 1.282 64.621 63.100 0.398 0.000 0.813 271 P CB 0.278 32.218 31.700 0.399 0.000 0.778 272 H N 0.327 119.586 119.070 0.316 0.000 2.788 272 H HA 0.395 4.951 4.556 0.000 0.000 0.254 272 H C -0.550 174.990 175.328 0.354 0.000 1.541 272 H CA -0.517 55.760 56.048 0.383 0.000 1.295 272 H CB -0.955 28.943 29.762 0.227 0.000 1.592 272 H HN -0.126 nan 8.280 nan 0.000 0.545 273 N N 2.973 121.780 118.700 0.179 0.000 2.621 273 N HA 0.001 4.741 4.740 0.000 0.000 0.271 273 N C 0.547 175.856 175.510 -0.335 0.000 1.181 273 N CA -0.334 52.684 53.050 -0.053 0.000 0.805 273 N CB 0.871 39.350 38.487 -0.014 0.000 1.351 273 N HN 0.678 nan 8.380 nan 0.000 0.539 274 E N 1.211 120.964 120.200 -0.745 0.000 2.130 274 E HA -0.165 4.185 4.350 0.000 0.000 0.196 274 E C 0.732 177.057 176.600 -0.459 0.000 0.998 274 E CA 1.331 57.176 56.400 -0.925 0.000 0.806 274 E CB 0.377 29.641 29.700 -0.726 0.000 0.738 274 E HN 0.589 nan 8.360 nan 0.000 0.459 275 S N 0.292 115.742 115.700 -0.416 0.000 2.353 275 S HA -0.224 4.246 4.470 0.000 0.000 0.222 275 S C 2.057 176.110 174.600 -0.912 0.000 1.035 275 S CA 1.238 59.122 58.200 -0.526 0.000 1.025 275 S CB -0.363 62.549 63.200 -0.480 0.000 0.902 275 S HN 0.489 nan 8.310 nan 0.000 0.440 276 A N 0.495 122.625 122.820 -1.151 0.000 1.883 276 A HA -0.153 4.167 4.320 0.000 0.000 0.217 276 A C 1.889 179.035 177.584 -0.730 0.000 1.186 276 A CA 1.585 52.789 52.037 -1.389 0.000 0.624 276 A CB -1.141 17.309 19.000 -0.916 0.000 0.822 276 A HN 0.677 nan 8.150 nan 0.000 0.444 277 W N 0.267 121.316 121.300 -0.418 0.000 2.363 277 W HA -0.110 4.550 4.660 0.000 0.000 0.296 277 W C 2.171 178.631 176.519 -0.098 0.000 1.212 277 W CA 1.131 58.369 57.345 -0.178 0.000 1.260 277 W CB -0.302 29.078 29.460 -0.132 0.000 1.131 277 W HN 0.313 nan 8.180 nan 0.000 0.530 278 N N -0.857 117.843 118.700 0.000 0.000 2.223 278 N HA -0.220 4.520 4.740 0.000 0.000 0.185 278 N C 1.394 176.905 175.510 0.003 0.000 1.016 278 N CA 1.336 54.380 53.050 -0.010 0.000 0.863 278 N CB -0.929 37.514 38.487 -0.074 0.000 0.983 278 N HN 0.230 nan 8.380 nan 0.000 0.429 279 Y N 1.322 121.521 120.300 -0.168 0.000 2.163 279 Y HA -0.101 4.449 4.550 0.000 0.000 0.288 279 Y C 2.248 178.143 175.900 -0.009 0.000 1.136 279 Y CA 0.915 58.985 58.100 -0.050 0.000 1.147 279 Y CB -0.626 37.835 38.460 0.002 0.000 0.987 279 Y HN -0.037 nan 8.280 nan 0.000 0.509 280 L N 1.327 122.533 121.223 -0.028 0.000 1.971 280 L HA -0.234 4.106 4.340 0.000 0.000 0.215 280 L C 2.510 179.410 176.870 0.050 0.000 1.072 280 L CA 2.532 57.346 54.840 -0.043 0.000 0.758 280 L CB -1.057 40.961 42.059 -0.069 0.000 0.889 280 L HN 0.288 nan 8.230 nan 0.000 0.433 281 K N -1.013 119.518 120.400 0.218 0.000 2.097 281 K HA -0.135 4.185 4.320 0.000 0.000 0.206 281 K C 1.963 178.505 176.600 -0.097 0.000 1.049 281 K CA 1.306 57.615 56.287 0.036 0.000 0.933 281 K CB -0.593 31.825 32.500 -0.137 0.000 0.717 281 K HN 0.533 nan 8.250 nan 0.000 0.442 282 G N 2.336 111.062 108.800 -0.123 0.000 2.459 282 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 282 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 282 G C 1.478 176.235 174.900 -0.239 0.000 1.183 282 G CA 1.189 46.184 45.100 -0.174 0.000 0.776 282 G HN 0.545 nan 8.290 nan 0.000 0.552 283 I N -1.997 118.343 120.570 -0.384 0.000 3.334 283 I HA 0.269 4.439 4.170 0.000 0.000 0.282 283 I C 1.740 177.670 176.117 -0.312 0.000 1.313 283 I CA 0.759 61.757 61.300 -0.504 0.000 1.396 283 I CB -0.033 37.480 38.000 -0.812 0.000 1.054 283 I HN 0.131 nan 8.210 nan 0.000 0.495 284 L N 0.364 121.462 121.223 -0.208 0.000 2.766 284 L HA 0.089 4.429 4.340 0.000 0.000 0.241 284 L C 2.571 179.412 176.870 -0.048 0.000 1.080 284 L CA 0.296 55.046 54.840 -0.151 0.000 0.909 284 L CB -0.188 41.754 42.059 -0.196 0.000 1.277 284 L HN 0.226 nan 8.230 nan 0.000 0.510 285 Q N 0.153 119.909 119.800 -0.074 0.000 2.197 285 Q HA -0.247 4.093 4.340 0.000 0.000 0.207 285 Q C 0.909 176.900 176.000 -0.014 0.000 0.984 285 Q CA 2.066 57.836 55.803 -0.055 0.000 0.869 285 Q CB -0.262 28.422 28.738 -0.089 0.000 0.906 285 Q HN 0.335 nan 8.270 nan 0.000 0.426 286 D N 0.620 121.011 120.400 -0.014 0.000 2.249 286 D HA -0.054 4.586 4.640 0.000 0.000 0.205 286 D C 1.849 178.173 176.300 0.039 0.000 0.962 286 D CA 0.765 54.770 54.000 0.008 0.000 0.860 286 D CB 0.045 40.844 40.800 -0.001 0.000 0.955 286 D HN 0.414 nan 8.370 nan 0.000 0.505 287 R N 0.348 120.891 120.500 0.072 0.000 2.240 287 R HA 0.211 4.551 4.340 0.000 0.000 0.203 287 R C 0.736 177.117 176.300 0.134 0.000 1.011 287 R CA 0.694 56.865 56.100 0.119 0.000 1.007 287 R CB -0.125 30.294 30.300 0.199 0.000 0.911 287 R HN 0.018 nan 8.270 nan 0.000 0.468 288 G N 1.615 110.501 108.800 0.143 0.000 3.199 288 G HA2 -0.115 3.845 3.960 0.000 0.000 0.680 288 G HA3 -0.115 3.845 3.960 0.000 0.000 0.680 288 G C 0.216 175.249 174.900 0.222 0.000 1.197 288 G CA -0.529 44.645 45.100 0.123 0.000 1.143 288 G HN 0.107 nan 8.290 nan 0.000 0.492 289 L N 1.483 122.805 121.223 0.165 0.000 2.127 289 L HA -0.158 4.182 4.340 0.000 0.000 0.211 289 L C 3.073 180.090 176.870 0.245 0.000 1.089 289 L CA 2.257 57.230 54.840 0.222 0.000 0.757 289 L CB -0.417 41.686 42.059 0.073 0.000 0.899 289 L HN 0.854 nan 8.230 nan 0.000 0.434 290 S N -0.549 115.228 115.700 0.128 0.000 2.481 290 S HA -0.122 4.348 4.470 0.000 0.000 0.231 290 S C 1.796 176.411 174.600 0.026 0.000 0.996 290 S CA 0.358 58.607 58.200 0.083 0.000 0.942 290 S CB -0.317 62.915 63.200 0.053 0.000 0.768 290 S HN 0.405 nan 8.310 nan 0.000 0.520 291 R N 0.032 120.501 120.500 -0.052 0.000 2.328 291 R HA 0.141 4.481 4.340 0.000 0.000 0.200 291 R C -0.629 175.309 176.300 -0.604 0.000 0.983 291 R CA 0.354 56.266 56.100 -0.314 0.000 1.062 291 R CB -0.151 29.901 30.300 -0.415 0.000 0.956 291 R HN 0.534 nan 8.270 nan 0.000 0.479 292 Y N -0.981 119.341 120.300 0.036 0.000 2.658 292 Y HA 0.274 4.824 4.550 0.000 0.000 0.362 292 Y C -1.849 174.070 175.900 0.032 0.000 1.017 292 Y CA -2.657 55.463 58.100 0.034 0.000 1.134 292 Y CB 1.166 39.651 38.460 0.043 0.000 1.144 292 Y HN -0.043 nan 8.280 nan 0.000 0.655 293 P HA -0.207 nan 4.420 nan 0.000 0.216 293 P C 1.118 178.462 177.300 0.073 0.000 1.154 293 P CA 1.642 64.782 63.100 0.067 0.000 0.865 293 P CB 0.437 32.157 31.700 0.033 0.000 0.789 294 N N -1.317 117.430 118.700 0.077 0.000 2.381 294 N HA -0.090 4.650 4.740 0.000 0.000 0.182 294 N C 1.484 177.023 175.510 0.048 0.000 1.025 294 N CA 0.500 53.584 53.050 0.057 0.000 0.888 294 N CB -0.875 37.644 38.487 0.054 0.000 0.965 294 N HN 0.099 nan 8.380 nan 0.000 0.438 295 L N 0.314 121.582 121.223 0.076 0.000 2.044 295 L HA 0.030 4.370 4.340 0.000 0.000 0.205 295 L C 1.896 178.771 176.870 0.010 0.000 1.075 295 L CA 1.113 55.969 54.840 0.028 0.000 0.747 295 L CB -0.834 41.260 42.059 0.058 0.000 0.903 295 L HN 0.075 nan 8.230 nan 0.000 0.435 296 L N 0.167 121.420 121.223 0.049 0.000 2.042 296 L HA -0.220 4.120 4.340 0.000 0.000 0.210 296 L C 2.217 179.100 176.870 0.022 0.000 1.076 296 L CA 1.824 56.681 54.840 0.028 0.000 0.749 296 L CB -1.219 40.866 42.059 0.044 0.000 0.893 296 L HN 0.409 nan 8.230 nan 0.000 0.432 297 N N -0.493 118.226 118.700 0.031 0.000 2.109 297 N HA -0.218 4.522 4.740 0.000 0.000 0.188 297 N C 1.842 177.359 175.510 0.011 0.000 1.034 297 N CA 1.464 54.531 53.050 0.028 0.000 0.846 297 N CB -0.387 38.118 38.487 0.029 0.000 1.010 297 N HN 0.531 nan 8.380 nan 0.000 0.425 298 Q N 0.547 120.346 119.800 -0.002 0.000 2.197 298 Q HA -0.059 4.281 4.340 0.000 0.000 0.207 298 Q C 2.006 177.989 176.000 -0.028 0.000 0.984 298 Q CA 1.008 56.797 55.803 -0.022 0.000 0.869 298 Q CB 0.020 28.733 28.738 -0.042 0.000 0.906 298 Q HN 0.356 nan 8.270 nan 0.000 0.426 299 L N -0.543 120.665 121.223 -0.026 0.000 2.127 299 L HA -0.117 4.223 4.340 0.000 0.000 0.203 299 L C 2.163 179.044 176.870 0.018 0.000 1.080 299 L CA 0.487 55.323 54.840 -0.007 0.000 0.768 299 L CB -0.243 41.799 42.059 -0.027 0.000 0.924 299 L HN 0.275 nan 8.230 nan 0.000 0.444 300 L N -0.260 120.974 121.223 0.018 0.000 2.187 300 L HA -0.235 4.105 4.340 0.000 0.000 0.213 300 L C 2.012 178.901 176.870 0.032 0.000 1.100 300 L CA 0.957 55.816 54.840 0.031 0.000 0.765 300 L CB -0.480 41.606 42.059 0.046 0.000 0.904 300 L HN 0.320 nan 8.230 nan 0.000 0.437 301 D N -0.285 120.131 120.400 0.026 0.000 2.162 301 D HA -0.072 4.568 4.640 0.000 0.000 0.203 301 D C 2.400 178.726 176.300 0.043 0.000 0.967 301 D CA 0.841 54.858 54.000 0.028 0.000 0.840 301 D CB 0.101 40.911 40.800 0.017 0.000 0.972 301 D HN 0.285 nan 8.370 nan 0.000 0.482 302 L N 0.767 122.014 121.223 0.039 0.000 2.083 302 L HA -0.209 4.131 4.340 0.000 0.000 0.209 302 L C 2.627 179.573 176.870 0.126 0.000 1.083 302 L CA 0.920 55.803 54.840 0.072 0.000 0.752 302 L CB -0.340 41.741 42.059 0.037 0.000 0.899 302 L HN 0.045 nan 8.230 nan 0.000 0.433 303 Q N 0.200 120.050 119.800 0.082 0.000 2.084 303 Q HA -0.284 4.056 4.340 0.000 0.000 0.215 303 Q C -0.468 175.568 176.000 0.061 0.000 1.020 303 Q CA 3.061 58.900 55.803 0.061 0.000 0.887 303 Q CB -0.993 27.764 28.738 0.031 0.000 0.975 303 Q HN 0.282 nan 8.270 nan 0.000 0.413 304 P HA -0.227 nan 4.420 nan 0.000 0.216 304 P C 1.385 178.711 177.300 0.043 0.000 1.167 304 P CA 2.632 65.757 63.100 0.041 0.000 0.914 304 P CB -0.161 31.564 31.700 0.042 0.000 0.793 305 S N -2.745 113.003 115.700 0.081 0.000 2.412 305 S HA -0.047 4.423 4.470 0.000 0.000 0.223 305 S C 1.192 175.772 174.600 -0.033 0.000 1.048 305 S CA 0.513 58.727 58.200 0.023 0.000 0.954 305 S CB -1.288 61.933 63.200 0.034 0.000 0.840 305 S HN 0.200 nan 8.310 nan 0.000 0.503 306 H N 1.760 120.861 119.070 0.052 0.000 2.640 306 H HA 0.579 5.135 4.556 0.000 0.000 0.312 306 H C 0.242 175.628 175.328 0.096 0.000 1.110 306 H CA -0.289 55.811 56.048 0.086 0.000 1.098 306 H CB -0.274 29.556 29.762 0.113 0.000 1.485 306 H HN 0.313 nan 8.280 nan 0.000 0.526 307 S N 1.383 117.157 115.700 0.124 0.000 2.584 307 S HA 0.443 4.913 4.470 0.000 0.000 0.270 307 S C 0.270 174.894 174.600 0.041 0.000 1.346 307 S CA 0.064 58.298 58.200 0.056 0.000 1.018 307 S CB 0.287 63.489 63.200 0.003 0.000 0.899 307 S HN 0.620 nan 8.310 nan 0.000 0.542 308 S N 2.429 118.101 115.700 -0.046 0.000 2.597 308 S HA 0.425 4.895 4.470 0.000 0.000 0.274 308 S C -2.655 171.778 174.600 -0.277 0.000 1.132 308 S CA -0.903 57.247 58.200 -0.083 0.000 0.835 308 S CB 1.293 64.520 63.200 0.045 0.000 1.092 308 S HN 0.466 nan 8.310 nan 0.000 0.457 309 P HA -0.131 nan 4.420 nan 0.000 0.219 309 P C 0.984 178.022 177.300 -0.437 0.000 1.146 309 P CA 1.303 64.161 63.100 -0.404 0.000 0.808 309 P CB -0.302 31.172 31.700 -0.375 0.000 0.779 310 Y N -0.337 119.726 120.300 -0.397 0.000 2.200 310 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 310 Y C 2.849 178.158 175.900 -0.985 0.000 1.137 310 Y CA 0.153 57.855 58.100 -0.664 0.000 1.163 310 Y CB -0.927 36.943 38.460 -0.984 0.000 0.988 310 Y HN -0.136 nan 8.280 nan 0.000 0.518 311 L N -0.060 120.562 121.223 -1.002 0.000 2.027 311 L HA -0.220 4.120 4.340 0.000 0.000 0.206 311 L C 2.101 178.759 176.870 -0.354 0.000 1.074 311 L CA 1.149 55.451 54.840 -0.896 0.000 0.745 311 L CB -0.345 41.442 42.059 -0.454 0.000 0.898 311 L HN 0.191 nan 8.230 nan 0.000 0.433 312 I N 0.587 120.981 120.570 -0.292 0.000 2.208 312 I HA -0.275 3.895 4.170 0.000 0.000 0.245 312 I C 2.859 178.841 176.117 -0.224 0.000 1.097 312 I CA 1.598 62.762 61.300 -0.227 0.000 1.363 312 I CB -2.007 35.828 38.000 -0.274 0.000 1.051 312 I HN 0.337 nan 8.210 nan 0.000 0.413 313 A N 0.397 123.073 122.820 -0.239 0.000 1.930 313 A HA -0.222 4.098 4.320 0.000 0.000 0.217 313 A C 2.344 179.914 177.584 -0.023 0.000 1.175 313 A CA 1.125 53.078 52.037 -0.140 0.000 0.627 313 A CB -1.057 17.980 19.000 0.062 0.000 0.815 313 A HN 0.360 nan 8.150 nan 0.000 0.443 314 F N 0.484 120.347 119.950 -0.144 0.000 2.095 314 F HA -0.181 4.346 4.527 0.000 0.000 0.298 314 F C 2.020 177.754 175.800 -0.109 0.000 1.104 314 F CA 1.704 59.669 58.000 -0.057 0.000 1.232 314 F CB -0.120 38.890 39.000 0.017 0.000 0.987 314 F HN 0.149 nan 8.300 nan 0.000 0.475 315 L N -0.761 120.516 121.223 0.090 0.000 1.989 315 L HA -0.271 4.069 4.340 0.000 0.000 0.211 315 L C 2.351 179.058 176.870 -0.272 0.000 1.071 315 L CA 1.227 55.969 54.840 -0.163 0.000 0.749 315 L CB -1.068 40.891 42.059 -0.167 0.000 0.890 315 L HN -0.015 nan 8.230 nan 0.000 0.431 316 V N -0.067 119.785 119.914 -0.103 0.000 2.324 316 V HA -0.342 3.778 4.120 0.000 0.000 0.250 316 V C 2.140 178.229 176.094 -0.009 0.000 1.060 316 V CA 2.093 64.391 62.300 -0.003 0.000 1.042 316 V CB -0.623 31.188 31.823 -0.021 0.000 0.650 316 V HN 0.476 nan 8.190 nan 0.000 0.450 317 D N -0.323 120.042 120.400 -0.059 0.000 2.178 317 D HA -0.086 4.554 4.640 0.000 0.000 0.202 317 D C 2.102 178.342 176.300 -0.100 0.000 0.974 317 D CA 1.185 55.133 54.000 -0.087 0.000 0.841 317 D CB -0.081 40.603 40.800 -0.194 0.000 0.953 317 D HN 0.417 nan 8.370 nan 0.000 0.478 318 I N 0.072 120.561 120.570 -0.135 0.000 2.163 318 I HA -0.286 3.884 4.170 0.000 0.000 0.240 318 I C 2.265 178.350 176.117 -0.053 0.000 1.081 318 I CA 1.027 62.269 61.300 -0.098 0.000 1.353 318 I CB -0.370 37.550 38.000 -0.134 0.000 1.054 318 I HN 0.037 nan 8.210 nan 0.000 0.407 319 Y N 0.696 121.000 120.300 0.006 0.000 2.165 319 Y HA -0.315 4.235 4.550 0.000 0.000 0.286 319 Y C 2.709 178.565 175.900 -0.074 0.000 1.155 319 Y CA 1.272 59.353 58.100 -0.032 0.000 1.164 319 Y CB -0.217 38.217 38.460 -0.044 0.000 0.978 319 Y HN 0.243 nan 8.280 nan 0.000 0.513 320 E N 0.347 120.592 120.200 0.075 0.000 2.153 320 E HA -0.252 4.098 4.350 0.000 0.000 0.194 320 E C 1.583 178.178 176.600 -0.008 0.000 0.988 320 E CA 1.228 57.621 56.400 -0.012 0.000 0.811 320 E CB -0.072 29.633 29.700 0.009 0.000 0.746 320 E HN 0.361 nan 8.360 nan 0.000 0.466 321 D N -0.088 120.321 120.400 0.015 0.000 2.144 321 D HA -0.129 4.511 4.640 0.000 0.000 0.200 321 D C 1.958 178.275 176.300 0.029 0.000 0.978 321 D CA 1.015 55.029 54.000 0.023 0.000 0.833 321 D CB 0.036 40.851 40.800 0.025 0.000 0.961 321 D HN 0.216 nan 8.370 nan 0.000 0.470 322 M N -0.445 119.179 119.600 0.039 0.000 2.067 322 M HA -0.114 4.366 4.480 0.000 0.000 0.260 322 M C 2.342 178.644 176.300 0.003 0.000 1.069 322 M CA 1.050 56.373 55.300 0.039 0.000 1.117 322 M CB -0.274 32.376 32.600 0.082 0.000 1.334 322 M HN 0.056 nan 8.290 nan 0.000 0.407 323 L N -0.362 120.821 121.223 -0.066 0.000 2.081 323 L HA -0.241 4.099 4.340 0.000 0.000 0.212 323 L C 2.327 179.214 176.870 0.028 0.000 1.080 323 L CA 1.170 55.914 54.840 -0.160 0.000 0.754 323 L CB -0.742 40.900 42.059 -0.695 0.000 0.893 323 L HN 0.301 nan 8.230 nan 0.000 0.433 324 E N 0.489 120.722 120.200 0.056 0.000 2.106 324 E HA -0.116 4.234 4.350 0.000 0.000 0.192 324 E C 0.742 177.388 176.600 0.076 0.000 0.984 324 E CA 0.798 57.269 56.400 0.117 0.000 0.806 324 E CB 0.105 29.853 29.700 0.080 0.000 0.750 324 E HN 0.367 nan 8.360 nan 0.000 0.458 325 N N 0.981 119.710 118.700 0.049 0.000 3.131 325 N HA 0.053 4.793 4.740 0.000 0.000 0.312 325 N C -0.721 174.808 175.510 0.031 0.000 1.433 325 N CA 0.652 53.722 53.050 0.035 0.000 1.141 325 N CB 0.392 38.893 38.487 0.023 0.000 1.431 325 N HN 0.215 nan 8.380 nan 0.000 0.523 326 Q N -0.307 119.519 119.800 0.043 0.000 2.335 326 Q HA -0.201 4.139 4.340 0.000 0.000 0.364 326 Q C 0.977 176.991 176.000 0.022 0.000 1.230 326 Q CA 1.010 56.835 55.803 0.038 0.000 1.189 326 Q CB -2.667 26.090 28.738 0.031 0.000 1.358 326 Q HN 0.726 nan 8.270 nan 0.000 0.302 327 C N -0.185 119.126 119.300 0.018 0.000 2.641 327 C HA 0.750 5.210 4.460 0.000 0.000 0.318 327 C C 0.206 175.200 174.990 0.006 0.000 1.490 327 C CA -0.849 58.176 59.018 0.012 0.000 2.260 327 C CB 1.020 28.768 27.740 0.015 0.000 2.103 327 C HN 0.744 nan 8.230 nan 0.000 0.641 328 D N 1.352 121.754 120.400 0.003 0.000 2.256 328 D HA 0.249 4.889 4.640 0.000 0.000 0.250 328 D C -0.177 176.117 176.300 -0.011 0.000 1.093 328 D CA 0.635 54.634 54.000 -0.002 0.000 0.882 328 D CB 0.405 41.205 40.800 -0.001 0.000 1.185 328 D HN 0.710 nan 8.370 nan 0.000 0.437 329 N N 1.083 119.774 118.700 -0.014 0.000 2.816 329 N HA -0.177 4.563 4.740 0.000 0.000 0.247 329 N C 0.881 176.369 175.510 -0.036 0.000 1.100 329 N CA 0.459 53.493 53.050 -0.026 0.000 0.687 329 N CB -1.009 37.457 38.487 -0.035 0.000 1.003 329 N HN 0.457 nan 8.380 nan 0.000 0.554 330 K N 0.545 120.933 120.400 -0.021 0.000 2.059 330 K HA -0.260 4.060 4.320 0.000 0.000 0.212 330 K C 1.609 178.188 176.600 -0.035 0.000 1.050 330 K CA 1.975 58.250 56.287 -0.020 0.000 0.927 330 K CB -0.026 32.481 32.500 0.013 0.000 0.714 330 K HN 0.326 nan 8.250 nan 0.000 0.447 331 E N 0.734 120.918 120.200 -0.027 0.000 2.208 331 E HA -0.168 4.182 4.350 0.000 0.000 0.193 331 E C 1.379 177.944 176.600 -0.059 0.000 0.988 331 E CA 1.606 57.987 56.400 -0.032 0.000 0.828 331 E CB -0.102 29.585 29.700 -0.021 0.000 0.763 331 E HN 0.431 nan 8.360 nan 0.000 0.478 332 D N -0.744 119.614 120.400 -0.069 0.000 2.162 332 D HA -0.114 4.527 4.640 0.000 0.000 0.203 332 D C 1.723 177.929 176.300 -0.157 0.000 0.967 332 D CA 0.875 54.819 54.000 -0.094 0.000 0.840 332 D CB -0.000 40.752 40.800 -0.079 0.000 0.972 332 D HN 0.134 nan 8.370 nan 0.000 0.482 333 I N 0.624 121.092 120.570 -0.170 0.000 2.163 333 I HA -0.147 4.023 4.170 0.000 0.000 0.240 333 I C 2.417 178.365 176.117 -0.280 0.000 1.081 333 I CA 0.623 61.758 61.300 -0.275 0.000 1.353 333 I CB -1.256 36.638 38.000 -0.177 0.000 1.054 333 I HN 0.230 nan 8.210 nan 0.000 0.407 334 L N 1.672 122.790 121.223 -0.174 0.000 2.089 334 L HA -0.249 4.091 4.340 0.000 0.000 0.213 334 L C 2.081 178.877 176.870 -0.124 0.000 1.079 334 L CA 1.953 56.713 54.840 -0.134 0.000 0.758 334 L CB -0.905 41.112 42.059 -0.070 0.000 0.891 334 L HN 0.276 nan 8.230 nan 0.000 0.433 335 N N -0.260 118.361 118.700 -0.132 0.000 2.250 335 N HA -0.127 4.613 4.740 0.000 0.000 0.181 335 N C 1.669 177.089 175.510 -0.150 0.000 1.017 335 N CA 1.273 54.255 53.050 -0.113 0.000 0.866 335 N CB -0.111 38.321 38.487 -0.092 0.000 0.985 335 N HN 0.519 nan 8.380 nan 0.000 0.429 336 K N 1.134 121.377 120.400 -0.260 0.000 2.097 336 K HA -0.021 4.299 4.320 0.000 0.000 0.206 336 K C 2.120 178.592 176.600 -0.214 0.000 1.049 336 K CA 1.250 57.331 56.287 -0.342 0.000 0.933 336 K CB -0.067 31.967 32.500 -0.777 0.000 0.717 336 K HN 0.083 nan 8.250 nan 0.000 0.442 337 A N 1.928 124.632 122.820 -0.193 0.000 1.832 337 A HA -0.116 4.204 4.320 0.000 0.000 0.214 337 A C 2.205 179.782 177.584 -0.011 0.000 1.200 337 A CA 1.172 53.226 52.037 0.028 0.000 0.610 337 A CB -0.897 18.119 19.000 0.026 0.000 0.842 337 A HN 0.152 nan 8.150 nan 0.000 0.444 338 L N -0.696 120.502 121.223 -0.041 0.000 2.089 338 L HA -0.291 4.049 4.340 0.000 0.000 0.213 338 L C 2.649 179.496 176.870 -0.039 0.000 1.079 338 L CA 2.057 56.877 54.840 -0.034 0.000 0.758 338 L CB -0.575 41.463 42.059 -0.036 0.000 0.891 338 L HN 0.615 nan 8.230 nan 0.000 0.433 339 E N 0.349 120.519 120.200 -0.049 0.000 2.077 339 E HA -0.208 4.142 4.350 0.000 0.000 0.193 339 E C 2.326 178.894 176.600 -0.053 0.000 0.989 339 E CA 0.981 57.353 56.400 -0.047 0.000 0.800 339 E CB -0.004 29.666 29.700 -0.050 0.000 0.746 339 E HN 0.428 nan 8.360 nan 0.000 0.452 340 L N -0.236 120.958 121.223 -0.050 0.000 2.072 340 L HA -0.191 4.149 4.340 0.000 0.000 0.205 340 L C 2.633 179.397 176.870 -0.177 0.000 1.079 340 L CA 0.654 55.438 54.840 -0.092 0.000 0.752 340 L CB -0.327 41.703 42.059 -0.049 0.000 0.906 340 L HN 0.372 nan 8.230 nan 0.000 0.436 341 C N -0.044 119.173 119.300 -0.138 0.000 2.401 341 C HA -0.203 4.257 4.460 0.000 0.000 0.276 341 C C 2.796 177.725 174.990 -0.101 0.000 1.233 341 C CA 1.174 60.108 59.018 -0.140 0.000 1.753 341 C CB -0.586 27.153 27.740 -0.002 0.000 2.029 341 C HN 0.499 nan 8.230 nan 0.000 0.478 342 E N 0.724 120.888 120.200 -0.060 0.000 2.106 342 E HA -0.062 4.289 4.350 0.000 0.000 0.192 342 E C 1.836 178.398 176.600 -0.063 0.000 0.984 342 E CA 1.002 57.382 56.400 -0.034 0.000 0.806 342 E CB -0.345 29.341 29.700 -0.022 0.000 0.750 342 E HN 0.613 nan 8.360 nan 0.000 0.458 343 I N 0.013 120.523 120.570 -0.100 0.000 2.286 343 I HA -0.283 3.887 4.170 0.000 0.000 0.248 343 I C 2.123 178.152 176.117 -0.148 0.000 1.115 343 I CA 0.765 62.001 61.300 -0.108 0.000 1.392 343 I CB -0.250 37.681 38.000 -0.114 0.000 1.065 343 I HN 0.142 nan 8.210 nan 0.000 0.418 344 L N 0.563 121.630 121.223 -0.261 0.000 1.973 344 L HA -0.177 4.163 4.340 0.000 0.000 0.208 344 L C 2.890 179.696 176.870 -0.107 0.000 1.073 344 L CA 1.535 56.158 54.840 -0.361 0.000 0.746 344 L CB -0.753 40.689 42.059 -1.028 0.000 0.891 344 L HN 0.202 nan 8.230 nan 0.000 0.433 345 A N -0.414 122.407 122.820 0.002 0.000 1.986 345 A HA -0.238 4.082 4.320 0.000 0.000 0.220 345 A C 2.303 179.933 177.584 0.078 0.000 1.171 345 A CA 1.923 54.052 52.037 0.153 0.000 0.640 345 A CB -0.346 18.761 19.000 0.178 0.000 0.811 345 A HN 0.366 nan 8.150 nan 0.000 0.451 346 K N -2.182 118.231 120.400 0.022 0.000 2.242 346 K HA 0.035 4.355 4.320 0.000 0.000 0.200 346 K C 1.769 178.369 176.600 -0.001 0.000 1.050 346 K CA 1.043 57.337 56.287 0.012 0.000 0.981 346 K CB 0.320 32.819 32.500 -0.001 0.000 0.795 346 K HN 0.426 nan 8.250 nan 0.000 0.477 347 E N -0.376 119.811 120.200 -0.021 0.000 2.550 347 E HA 0.071 4.421 4.350 0.000 0.000 0.206 347 E C 1.204 177.780 176.600 -0.041 0.000 0.845 347 E CA 0.051 56.434 56.400 -0.028 0.000 1.461 347 E CB 0.312 29.991 29.700 -0.035 0.000 1.452 347 E HN 0.039 nan 8.360 nan 0.000 0.780 348 K N 0.303 120.662 120.400 -0.069 0.000 2.166 348 K HA 0.173 4.493 4.320 0.000 0.000 0.201 348 K C 0.412 176.973 176.600 -0.065 0.000 1.052 348 K CA 1.246 57.478 56.287 -0.091 0.000 0.969 348 K CB 0.171 32.581 32.500 -0.150 0.000 0.761 348 K HN 0.182 nan 8.250 nan 0.000 0.459 349 D N 0.532 120.923 120.400 -0.015 0.000 2.945 349 D HA 0.030 4.670 4.640 0.000 0.000 0.369 349 D C 0.784 177.197 176.300 0.189 0.000 1.294 349 D CA 0.044 54.109 54.000 0.108 0.000 0.778 349 D CB 0.334 41.288 40.800 0.257 0.000 1.188 349 D HN 0.081 nan 8.370 nan 0.000 0.479 350 T N -1.601 113.014 114.554 0.102 0.000 2.778 350 T HA -0.241 4.109 4.350 0.000 0.000 0.269 350 T C 2.013 176.778 174.700 0.110 0.000 1.050 350 T CA 0.736 62.897 62.100 0.101 0.000 1.137 350 T CB -0.325 68.574 68.868 0.052 0.000 0.860 350 T HN 0.424 nan 8.240 nan 0.000 0.468 351 I N 0.078 120.705 120.570 0.094 0.000 2.756 351 I HA 0.028 4.198 4.170 0.000 0.000 0.262 351 I C 2.265 178.426 176.117 0.072 0.000 1.225 351 I CA 0.894 62.234 61.300 0.068 0.000 1.472 351 I CB -0.031 37.997 38.000 0.047 0.000 1.094 351 I HN 0.134 nan 8.210 nan 0.000 0.454 352 R N 0.317 120.900 120.500 0.137 0.000 2.546 352 R HA 0.042 4.382 4.340 0.000 0.000 0.320 352 R C 1.906 178.330 176.300 0.206 0.000 1.021 352 R CA -0.148 56.009 56.100 0.096 0.000 1.088 352 R CB 0.194 30.481 30.300 -0.023 0.000 1.278 352 R HN 0.253 nan 8.270 nan 0.000 0.557 353 K N 1.416 121.954 120.400 0.230 0.000 2.049 353 K HA -0.265 4.055 4.320 0.000 0.000 0.219 353 K C 0.812 177.526 176.600 0.190 0.000 1.056 353 K CA 1.873 58.296 56.287 0.226 0.000 0.946 353 K CB 0.049 32.630 32.500 0.135 0.000 0.723 353 K HN 0.061 nan 8.250 nan 0.000 0.453 354 E N -0.214 120.061 120.200 0.125 0.000 2.153 354 E HA -0.198 4.152 4.350 0.000 0.000 0.194 354 E C 1.909 178.581 176.600 0.121 0.000 0.988 354 E CA 1.151 57.611 56.400 0.101 0.000 0.811 354 E CB -0.441 29.292 29.700 0.055 0.000 0.746 354 E HN 0.556 nan 8.360 nan 0.000 0.466 355 Y N -0.315 119.962 120.300 -0.038 0.000 2.163 355 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 355 Y C 2.044 177.950 175.900 0.009 0.000 1.136 355 Y CA 1.534 59.569 58.100 -0.109 0.000 1.147 355 Y CB -0.681 37.558 38.460 -0.368 0.000 0.987 355 Y HN -0.007 nan 8.280 nan 0.000 0.509 356 W N 0.603 121.918 121.300 0.024 0.000 2.363 356 W HA -0.127 4.533 4.660 0.000 0.000 0.296 356 W C 2.520 178.984 176.519 -0.091 0.000 1.212 356 W CA 1.088 58.381 57.345 -0.086 0.000 1.260 356 W CB -0.180 29.301 29.460 0.035 0.000 1.131 356 W HN -0.104 nan 8.180 nan 0.000 0.530 357 R N -0.861 119.760 120.500 0.201 0.000 2.115 357 R HA -0.180 4.160 4.340 0.000 0.000 0.230 357 R C 2.063 178.406 176.300 0.071 0.000 1.111 357 R CA 1.563 57.733 56.100 0.116 0.000 0.976 357 R CB -0.762 29.602 30.300 0.107 0.000 0.870 357 R HN 0.324 nan 8.270 nan 0.000 0.445 358 Y N 0.950 121.203 120.300 -0.080 0.000 2.242 358 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 358 Y C 1.841 177.649 175.900 -0.154 0.000 1.137 358 Y CA 1.087 59.117 58.100 -0.116 0.000 1.181 358 Y CB -0.004 38.367 38.460 -0.148 0.000 0.989 358 Y HN -0.132 nan 8.280 nan 0.000 0.527 359 I N 0.830 121.172 120.570 -0.381 0.000 2.202 359 I HA -0.175 3.995 4.170 0.000 0.000 0.242 359 I C 2.692 178.684 176.117 -0.209 0.000 1.091 359 I CA 1.509 62.564 61.300 -0.409 0.000 1.368 359 I CB -1.931 35.948 38.000 -0.201 0.000 1.058 359 I HN 0.434 nan 8.210 nan 0.000 0.410 360 G N 0.866 109.621 108.800 -0.075 0.000 2.514 360 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 360 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 360 G C 1.876 176.733 174.900 -0.071 0.000 1.198 360 G CA 0.624 45.701 45.100 -0.038 0.000 0.780 360 G HN 0.301 nan 8.290 nan 0.000 0.565 361 R N 0.228 120.675 120.500 -0.087 0.000 2.103 361 R HA -0.092 4.248 4.340 0.000 0.000 0.242 361 R C 3.031 179.255 176.300 -0.125 0.000 1.142 361 R CA 1.558 57.608 56.100 -0.083 0.000 0.960 361 R CB -0.423 29.841 30.300 -0.060 0.000 0.858 361 R HN 0.352 nan 8.270 nan 0.000 0.439 362 S N 1.061 116.616 115.700 -0.242 0.000 2.368 362 S HA -0.090 4.380 4.470 0.000 0.000 0.225 362 S C 1.984 176.525 174.600 -0.098 0.000 1.030 362 S CA 1.008 59.064 58.200 -0.239 0.000 0.999 362 S CB -0.150 62.793 63.200 -0.427 0.000 0.844 362 S HN 0.212 nan 8.310 nan 0.000 0.459 363 L N 1.200 122.393 121.223 -0.051 0.000 2.005 363 L HA -0.164 4.176 4.340 0.000 0.000 0.207 363 L C 3.024 179.961 176.870 0.112 0.000 1.072 363 L CA 1.501 56.390 54.840 0.082 0.000 0.744 363 L CB -0.954 41.127 42.059 0.036 0.000 0.895 363 L HN 0.326 nan 8.230 nan 0.000 0.433 364 Q N 0.278 120.094 119.800 0.027 0.000 2.077 364 Q HA -0.235 4.106 4.340 0.000 0.000 0.206 364 Q C 2.286 178.290 176.000 0.008 0.000 0.989 364 Q CA 2.109 57.923 55.803 0.019 0.000 0.853 364 Q CB -0.636 28.098 28.738 -0.007 0.000 0.907 364 Q HN 0.796 nan 8.270 nan 0.000 0.418 365 S N -1.559 114.128 115.700 -0.022 0.000 2.660 365 S HA 0.195 4.665 4.470 0.000 0.000 0.223 365 S C 1.520 176.076 174.600 -0.073 0.000 0.963 365 S CA 0.868 59.044 58.200 -0.040 0.000 0.932 365 S CB 0.067 63.241 63.200 -0.043 0.000 0.775 365 S HN 0.683 nan 8.310 nan 0.000 0.531 366 K N 0.346 120.690 120.400 -0.093 0.000 2.435 366 K HA 0.314 4.634 4.320 0.000 0.000 0.199 366 K C 0.356 176.649 176.600 -0.512 0.000 1.153 366 K CA 0.293 56.413 56.287 -0.279 0.000 0.974 366 K CB -0.360 31.958 32.500 -0.304 0.000 0.997 366 K HN 0.729 nan 8.250 nan 0.000 0.547 367 H N -0.087 118.967 119.070 -0.027 0.000 2.535 367 H HA 0.539 5.095 4.556 0.000 0.000 0.232 367 H C -0.865 174.449 175.328 -0.024 0.000 1.405 367 H CA -0.343 55.692 56.048 -0.022 0.000 1.224 367 H CB 0.961 30.711 29.762 -0.020 0.000 1.763 367 H HN 0.223 nan 8.280 nan 0.000 0.529 368 S N 0.000 115.722 115.700 0.036 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.212 58.200 0.020 0.000 1.107 368 S CB 0.000 63.206 63.200 0.010 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517