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 1n9a_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE ITAIIEEQPK 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 SK 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 0.000 175.811 175.800 0.018 0.000 0.967 55 F CA 0.000 58.017 58.000 0.029 0.000 1.383 55 F CB 0.000 39.023 39.000 0.038 0.000 1.145 56 L N 1.659 122.925 121.223 0.072 0.000 2.491 56 L HA 0.487 4.828 4.340 0.001 0.000 0.267 56 L C -0.448 176.491 176.870 0.114 0.000 0.971 56 L CA -0.522 54.314 54.840 -0.007 0.000 0.857 56 L CB 1.780 43.808 42.059 -0.050 0.000 1.226 56 L HN -0.012 nan 8.230 nan 0.000 0.408 57 S N 4.083 119.830 115.700 0.079 0.000 2.563 57 S HA 0.110 4.581 4.470 0.001 0.000 0.284 57 S C 1.198 175.839 174.600 0.068 0.000 1.331 57 S CA -0.403 57.835 58.200 0.064 0.000 1.047 57 S CB 1.125 64.334 63.200 0.015 0.000 0.859 57 S HN 0.606 nan 8.310 nan 0.000 0.514 58 L N 1.153 122.304 121.223 -0.120 0.000 2.376 58 L HA -0.068 4.273 4.340 0.001 0.000 0.219 58 L C 1.219 177.839 176.870 -0.417 0.000 1.133 58 L CA 0.976 55.502 54.840 -0.523 0.000 0.816 58 L CB -0.166 41.685 42.059 -0.345 0.000 0.933 58 L HN 0.654 nan 8.230 nan 0.000 0.449 59 D N -1.426 118.873 120.400 -0.168 0.000 2.367 59 D HA -0.007 4.634 4.640 0.001 0.000 0.207 59 D C 1.046 177.323 176.300 -0.038 0.000 1.034 59 D CA 0.171 54.112 54.000 -0.099 0.000 0.861 59 D CB 0.408 41.171 40.800 -0.061 0.000 0.943 59 D HN 0.049 nan 8.370 nan 0.000 0.515 60 S N 2.467 118.169 115.700 0.002 0.000 2.558 60 S HA 0.021 4.492 4.470 0.001 0.000 0.288 60 S C -1.101 173.529 174.600 0.051 0.000 1.318 60 S CA -0.970 57.250 58.200 0.034 0.000 1.056 60 S CB 1.326 64.561 63.200 0.059 0.000 0.853 60 S HN -0.058 nan 8.310 nan 0.000 0.505 61 P HA -0.015 nan 4.420 nan 0.000 0.223 61 P C 0.620 177.945 177.300 0.043 0.000 1.151 61 P CA 0.989 64.106 63.100 0.030 0.000 0.787 61 P CB -0.363 31.344 31.700 0.012 0.000 0.788 62 T N -4.433 110.145 114.554 0.039 0.000 3.275 62 T HA 0.172 4.523 4.350 0.001 0.000 0.265 62 T C -0.141 174.576 174.700 0.028 0.000 0.978 62 T CA -0.841 61.270 62.100 0.019 0.000 0.923 62 T CB -1.267 67.591 68.868 -0.016 0.000 1.126 62 T HN -0.045 nan 8.240 nan 0.000 0.538 63 Y N 2.608 122.876 120.300 -0.053 0.000 2.319 63 Y HA 0.503 5.054 4.550 0.001 0.000 0.328 63 Y C -0.227 175.632 175.900 -0.069 0.000 1.133 63 Y CA -1.004 57.055 58.100 -0.068 0.000 1.265 63 Y CB 0.871 39.300 38.460 -0.051 0.000 1.218 63 Y HN 0.318 nan 8.280 nan 0.000 0.508 64 V N 5.569 125.014 119.914 -0.782 0.000 2.680 64 V HA 0.487 4.608 4.120 0.001 0.000 0.309 64 V C -0.405 175.202 176.094 -0.812 0.000 1.052 64 V CA -1.437 60.521 62.300 -0.569 0.000 0.908 64 V CB 1.375 32.994 31.823 -0.341 0.000 1.001 64 V HN 0.846 nan 8.190 nan 0.000 0.431 65 L N 2.888 123.891 121.223 -0.366 0.000 2.506 65 L HA 0.116 4.456 4.340 0.001 0.000 0.281 65 L C 1.225 177.911 176.870 -0.306 0.000 1.228 65 L CA 0.111 54.835 54.840 -0.193 0.000 0.850 65 L CB -0.071 41.997 42.059 0.015 0.000 1.110 65 L HN 0.771 nan 8.230 nan 0.000 0.496 66 Y N 1.419 121.473 120.300 -0.410 0.000 2.274 66 Y HA -0.240 4.310 4.550 0.001 0.000 0.290 66 Y C 2.542 178.128 175.900 -0.523 0.000 1.145 66 Y CA 1.715 59.380 58.100 -0.725 0.000 1.203 66 Y CB -0.337 37.311 38.460 -1.352 0.000 0.984 66 Y HN 0.557 nan 8.280 nan 0.000 0.533 67 R N -0.197 120.289 120.500 -0.024 0.000 2.096 67 R HA -0.128 4.213 4.340 0.001 0.000 0.235 67 R C 0.774 177.112 176.300 0.063 0.000 1.127 67 R CA 1.913 58.114 56.100 0.168 0.000 0.968 67 R CB -0.534 29.910 30.300 0.240 0.000 0.861 67 R HN 0.131 nan 8.270 nan 0.000 0.440 68 D N 0.741 121.130 120.400 -0.018 0.000 2.336 68 D HA 0.046 4.686 4.640 0.001 0.000 0.229 68 D C -0.118 176.148 176.300 -0.056 0.000 1.061 68 D CA 0.374 54.356 54.000 -0.030 0.000 0.875 68 D CB 0.121 40.888 40.800 -0.055 0.000 0.904 68 D HN 0.241 nan 8.370 nan 0.000 0.525 69 R N 0.056 120.516 120.500 -0.066 0.000 2.368 69 R HA 0.497 4.838 4.340 0.001 0.000 0.302 69 R C 0.988 177.324 176.300 0.060 0.000 1.002 69 R CA -0.342 55.737 56.100 -0.034 0.000 0.929 69 R CB 1.499 31.752 30.300 -0.079 0.000 1.073 69 R HN -0.125 nan 8.270 nan 0.000 0.464 70 A N 2.820 125.662 122.820 0.036 0.000 1.969 70 A HA -0.148 4.173 4.320 0.001 0.000 0.218 70 A C 1.484 179.083 177.584 0.025 0.000 1.169 70 A CA 1.227 53.284 52.037 0.032 0.000 0.635 70 A CB -0.104 18.902 19.000 0.012 0.000 0.810 70 A HN 0.809 nan 8.150 nan 0.000 0.445 71 E N -2.156 118.060 120.200 0.026 0.000 2.479 71 E HA -0.046 4.305 4.350 0.001 0.000 0.193 71 E C -0.480 175.976 176.600 -0.240 0.000 1.049 71 E CA -0.128 56.213 56.400 -0.098 0.000 0.870 71 E CB -0.302 29.325 29.700 -0.123 0.000 0.944 71 E HN 0.763 nan 8.360 nan 0.000 0.492 72 W N 0.345 121.630 121.300 -0.024 0.000 1.380 72 W HA 0.562 5.223 4.660 0.001 0.000 0.298 72 W C 0.573 177.142 176.519 0.083 0.000 0.837 72 W CA -0.311 57.045 57.345 0.017 0.000 2.343 72 W CB 1.194 30.591 29.460 -0.106 0.000 2.070 72 W HN 0.150 nan 8.180 nan 0.000 0.500 73 A N -0.440 122.503 122.820 0.205 0.000 2.312 73 A HA 0.007 4.328 4.320 0.001 0.000 0.215 73 A C 1.736 179.401 177.584 0.134 0.000 1.256 73 A CA 0.652 52.795 52.037 0.177 0.000 0.966 73 A CB 0.159 19.220 19.000 0.103 0.000 1.053 73 A HN 0.313 nan 8.150 nan 0.000 0.510 74 D N 0.067 120.520 120.400 0.088 0.000 2.347 74 D HA 0.041 4.681 4.640 0.001 0.000 0.215 74 D C 0.561 176.908 176.300 0.080 0.000 0.976 74 D CA 0.371 54.401 54.000 0.049 0.000 0.884 74 D CB 0.142 40.936 40.800 -0.009 0.000 0.915 74 D HN 0.445 nan 8.370 nan 0.000 0.526 75 I N 0.917 121.591 120.570 0.173 0.000 2.607 75 I HA 0.191 4.362 4.170 0.001 0.000 0.305 75 I C -0.122 176.094 176.117 0.164 0.000 0.995 75 I CA -0.840 60.574 61.300 0.190 0.000 1.148 75 I CB 1.886 40.093 38.000 0.345 0.000 1.323 75 I HN -0.290 nan 8.210 nan 0.000 0.461 76 D N 5.921 126.343 120.400 0.037 0.000 2.256 76 D HA 0.276 4.917 4.640 0.001 0.000 0.240 76 D C -2.370 173.805 176.300 -0.208 0.000 1.062 76 D CA -1.065 52.908 54.000 -0.045 0.000 0.832 76 D CB 1.866 42.648 40.800 -0.030 0.000 1.135 76 D HN 0.210 nan 8.370 nan 0.000 0.484 77 P HA 0.022 nan 4.420 nan 0.000 0.270 77 P C -0.115 177.017 177.300 -0.280 0.000 1.242 77 P CA -0.257 62.470 63.100 -0.622 0.000 0.768 77 P CB 0.731 31.994 31.700 -0.727 0.000 0.820 78 V N 7.451 127.227 119.914 -0.229 0.000 2.389 78 V HA 0.166 4.287 4.120 0.001 0.000 0.264 78 V C -1.414 174.630 176.094 -0.085 0.000 1.049 78 V CA -1.479 60.747 62.300 -0.123 0.000 0.932 78 V CB 0.597 32.357 31.823 -0.106 0.000 1.011 78 V HN 0.561 nan 8.190 nan 0.000 0.475 79 P HA 0.160 nan 4.420 nan 0.000 0.276 79 P C -0.669 176.645 177.300 0.023 0.000 1.244 79 P CA -0.608 62.493 63.100 0.001 0.000 0.801 79 P CB 0.989 32.696 31.700 0.011 0.000 1.006 80 Q N 1.267 121.102 119.800 0.059 0.000 2.332 80 Q HA 0.085 4.426 4.340 0.001 0.000 0.263 80 Q C -0.150 175.883 176.000 0.054 0.000 0.979 80 Q CA -0.076 55.767 55.803 0.067 0.000 0.885 80 Q CB 0.128 28.934 28.738 0.115 0.000 1.218 80 Q HN 0.263 nan 8.270 nan 0.000 0.405 81 N N 3.064 121.787 118.700 0.039 0.000 2.699 81 N HA 0.119 4.860 4.740 0.001 0.000 0.232 81 N C -1.181 174.347 175.510 0.029 0.000 1.027 81 N CA -0.291 52.776 53.050 0.028 0.000 0.920 81 N CB 0.884 39.381 38.487 0.017 0.000 1.148 81 N HN 0.480 nan 8.380 nan 0.000 0.509 82 D N 2.089 122.507 120.400 0.031 0.000 2.339 82 D HA 0.235 4.876 4.640 0.001 0.000 0.217 82 D C 0.527 176.834 176.300 0.012 0.000 1.050 82 D CA 0.653 54.668 54.000 0.024 0.000 0.856 82 D CB -0.138 40.675 40.800 0.020 0.000 0.922 82 D HN 0.744 nan 8.370 nan 0.000 0.518 83 G N 1.783 110.590 108.800 0.011 0.000 2.721 83 G HA2 -0.168 3.792 3.960 0.001 0.000 0.686 83 G HA3 -0.168 3.792 3.960 0.001 0.000 0.686 83 G C -1.592 173.310 174.900 0.003 0.000 1.236 83 G CA -0.582 44.521 45.100 0.006 0.000 0.786 83 G HN -0.100 nan 8.290 nan 0.000 0.616 84 P HA -0.093 nan 4.420 nan 0.000 0.219 84 P C 0.602 177.900 177.300 -0.004 0.000 1.145 84 P CA 1.789 64.889 63.100 -0.000 0.000 0.813 84 P CB 0.047 31.747 31.700 0.000 0.000 0.771 85 S N -0.066 115.632 115.700 -0.004 0.000 2.389 85 S HA 0.418 4.888 4.470 0.001 0.000 0.201 85 S C -2.555 172.039 174.600 -0.010 0.000 1.422 85 S CA -1.025 57.170 58.200 -0.008 0.000 1.216 85 S CB 1.029 64.225 63.200 -0.007 0.000 1.130 85 S HN 0.013 nan 8.310 nan 0.000 0.465 86 P HA 0.401 nan 4.420 nan 0.000 0.272 86 P C -0.621 176.665 177.300 -0.023 0.000 1.230 86 P CA -0.507 62.581 63.100 -0.020 0.000 0.788 86 P CB 0.572 32.254 31.700 -0.030 0.000 0.949 87 V N -1.643 118.256 119.914 -0.024 0.000 3.078 87 V HA 0.434 4.555 4.120 0.001 0.000 0.311 87 V C 0.266 176.341 176.094 -0.032 0.000 1.138 87 V CA -1.322 60.963 62.300 -0.025 0.000 1.007 87 V CB 1.406 33.219 31.823 -0.016 0.000 1.045 87 V HN 0.580 nan 8.190 nan 0.000 0.432 88 V N -1.098 118.795 119.914 -0.036 0.000 5.620 88 V HA -0.226 3.895 4.120 0.001 0.000 0.192 88 V C 0.202 176.258 176.094 -0.063 0.000 0.714 88 V CA 1.651 63.924 62.300 -0.044 0.000 0.544 88 V CB -1.951 29.855 31.823 -0.029 0.000 0.189 88 V HN 1.463 nan 8.190 nan 0.000 0.450 89 Q N 2.304 122.051 119.800 -0.089 0.000 2.331 89 Q HA 0.648 4.989 4.340 0.001 0.000 0.257 89 Q C -0.109 175.753 176.000 -0.231 0.000 0.957 89 Q CA -0.978 54.743 55.803 -0.137 0.000 0.923 89 Q CB 1.306 29.976 28.738 -0.114 0.000 1.212 89 Q HN 0.851 nan 8.270 nan 0.000 0.443 90 I N 4.102 124.452 120.570 -0.366 0.000 2.474 90 I HA 0.118 4.288 4.170 0.001 0.000 0.287 90 I C 0.182 175.807 176.117 -0.820 0.000 1.048 90 I CA -0.592 60.382 61.300 -0.543 0.000 1.383 90 I CB 0.856 38.540 38.000 -0.526 0.000 1.412 90 I HN 0.552 nan 8.210 nan 0.000 0.531 91 I N 7.546 127.813 120.570 -0.505 0.000 2.256 91 I HA 0.163 4.334 4.170 0.001 0.000 0.294 91 I C 0.099 176.013 176.117 -0.337 0.000 1.127 91 I CA -0.281 60.791 61.300 -0.380 0.000 1.247 91 I CB -1.094 36.791 38.000 -0.192 0.000 1.460 91 I HN 0.427 nan 8.210 nan 0.000 0.511 92 Y N 3.102 123.320 120.300 -0.136 0.000 2.357 92 Y HA 0.131 4.682 4.550 0.001 0.000 0.340 92 Y C 1.594 177.470 175.900 -0.038 0.000 1.260 92 Y CA -0.533 57.461 58.100 -0.176 0.000 1.425 92 Y CB 0.503 38.912 38.460 -0.085 0.000 1.326 92 Y HN 0.534 nan 8.280 nan 0.000 0.580 93 S N -0.190 115.623 115.700 0.188 0.000 2.614 93 S HA 0.055 4.526 4.470 0.001 0.000 0.265 93 S C 0.871 175.599 174.600 0.214 0.000 1.303 93 S CA -0.751 57.544 58.200 0.159 0.000 1.000 93 S CB 1.320 64.608 63.200 0.147 0.000 0.935 93 S HN 0.771 nan 8.310 nan 0.000 0.551 94 E N 0.843 121.139 120.200 0.160 0.000 2.160 94 E HA -0.143 4.208 4.350 0.001 0.000 0.195 94 E C 1.806 178.525 176.600 0.197 0.000 0.991 94 E CA 1.500 57.999 56.400 0.164 0.000 0.810 94 E CB -0.122 29.654 29.700 0.126 0.000 0.742 94 E HN 0.736 nan 8.360 nan 0.000 0.466 95 K N -1.231 119.290 120.400 0.201 0.000 2.062 95 K HA -0.074 4.247 4.320 0.001 0.000 0.205 95 K C 1.928 178.660 176.600 0.220 0.000 1.051 95 K CA 1.020 57.432 56.287 0.207 0.000 0.941 95 K CB -0.248 32.335 32.500 0.137 0.000 0.719 95 K HN 0.161 nan 8.250 nan 0.000 0.440 96 F N 1.383 121.390 119.950 0.095 0.000 2.113 96 F HA -0.140 4.388 4.527 0.001 0.000 0.297 96 F C 2.310 178.166 175.800 0.093 0.000 1.103 96 F CA 1.355 59.409 58.000 0.090 0.000 1.248 96 F CB 0.073 39.107 39.000 0.057 0.000 0.999 96 F HN -0.089 nan 8.300 nan 0.000 0.475 97 R N 0.058 120.798 120.500 0.401 0.000 2.096 97 R HA -0.212 4.128 4.340 0.001 0.000 0.235 97 R C 1.941 178.345 176.300 0.173 0.000 1.127 97 R CA 1.924 58.187 56.100 0.272 0.000 0.968 97 R CB -0.645 29.829 30.300 0.290 0.000 0.861 97 R HN 0.407 nan 8.270 nan 0.000 0.440 98 D N -0.372 120.133 120.400 0.174 0.000 2.084 98 D HA -0.136 4.505 4.640 0.001 0.000 0.194 98 D C 1.778 178.124 176.300 0.076 0.000 0.990 98 D CA 1.270 55.376 54.000 0.177 0.000 0.826 98 D CB 0.060 40.989 40.800 0.214 0.000 0.971 98 D HN -0.062 nan 8.370 nan 0.000 0.453 99 V N -0.270 119.595 119.914 -0.081 0.000 2.287 99 V HA -0.265 3.856 4.120 0.001 0.000 0.248 99 V C 2.070 177.885 176.094 -0.465 0.000 1.053 99 V CA 1.779 63.811 62.300 -0.447 0.000 1.027 99 V CB -0.771 30.765 31.823 -0.478 0.000 0.646 99 V HN 0.340 nan 8.190 nan 0.000 0.447 100 Y N 0.097 120.214 120.300 -0.305 0.000 2.293 100 Y HA -0.171 4.379 4.550 0.001 0.000 0.291 100 Y C 2.420 178.255 175.900 -0.109 0.000 1.137 100 Y CA 1.571 59.530 58.100 -0.235 0.000 1.202 100 Y CB -0.275 37.972 38.460 -0.355 0.000 0.990 100 Y HN 0.298 nan 8.280 nan 0.000 0.537 101 D N -1.162 119.251 120.400 0.022 0.000 2.144 101 D HA -0.192 4.449 4.640 0.001 0.000 0.199 101 D C 1.679 177.844 176.300 -0.225 0.000 0.984 101 D CA 1.434 55.391 54.000 -0.072 0.000 0.834 101 D CB -0.384 40.363 40.800 -0.089 0.000 0.955 101 D HN 0.346 nan 8.370 nan 0.000 0.465 102 Y N -0.917 119.264 120.300 -0.198 0.000 2.395 102 Y HA -0.044 4.507 4.550 0.001 0.000 0.293 102 Y C 1.995 177.740 175.900 -0.259 0.000 1.123 102 Y CA 0.450 58.377 58.100 -0.289 0.000 1.227 102 Y CB -0.226 37.844 38.460 -0.651 0.000 1.012 102 Y HN -0.051 nan 8.280 nan 0.000 0.552 103 F N 0.685 120.457 119.950 -0.298 0.000 2.163 103 F HA -0.116 4.411 4.527 0.001 0.000 0.297 103 F C 2.221 177.887 175.800 -0.223 0.000 1.094 103 F CA 1.314 59.133 58.000 -0.302 0.000 1.290 103 F CB -0.262 38.472 39.000 -0.442 0.000 1.017 103 F HN -0.219 nan 8.300 nan 0.000 0.483 104 R N 0.220 120.678 120.500 -0.069 0.000 2.117 104 R HA -0.201 4.140 4.340 0.001 0.000 0.243 104 R C 2.406 178.560 176.300 -0.244 0.000 1.143 104 R CA 1.473 57.498 56.100 -0.125 0.000 0.968 104 R CB -0.811 29.471 30.300 -0.030 0.000 0.863 104 R HN 0.423 nan 8.270 nan 0.000 0.444 105 A N 0.109 122.797 122.820 -0.219 0.000 1.854 105 A HA -0.067 4.254 4.320 0.001 0.000 0.214 105 A C 2.314 179.793 177.584 -0.175 0.000 1.192 105 A CA 1.048 52.983 52.037 -0.170 0.000 0.611 105 A CB -0.603 18.315 19.000 -0.136 0.000 0.832 105 A HN 0.139 nan 8.150 nan 0.000 0.442 106 V N -0.175 119.627 119.914 -0.187 0.000 2.343 106 V HA -0.216 3.905 4.120 0.001 0.000 0.247 106 V C 2.518 178.366 176.094 -0.409 0.000 1.051 106 V CA 2.127 64.340 62.300 -0.145 0.000 1.036 106 V CB -0.485 31.337 31.823 -0.002 0.000 0.654 106 V HN 0.613 nan 8.190 nan 0.000 0.451 107 L N -0.147 120.572 121.223 -0.840 0.000 2.005 107 L HA -0.199 4.142 4.340 0.001 0.000 0.207 107 L C 2.461 179.036 176.870 -0.493 0.000 1.072 107 L CA 2.368 56.560 54.840 -1.079 0.000 0.744 107 L CB -0.978 40.313 42.059 -1.280 0.000 0.895 107 L HN 0.376 nan 8.230 nan 0.000 0.433 108 Q N -0.540 119.051 119.800 -0.348 0.000 2.152 108 Q HA -0.256 4.085 4.340 0.001 0.000 0.206 108 Q C 2.236 178.163 176.000 -0.123 0.000 0.985 108 Q CA 1.921 57.612 55.803 -0.185 0.000 0.863 108 Q CB -0.028 28.624 28.738 -0.143 0.000 0.904 108 Q HN 0.543 nan 8.270 nan 0.000 0.422 109 R N -0.069 120.358 120.500 -0.121 0.000 2.200 109 R HA -0.052 4.289 4.340 0.001 0.000 0.208 109 R C 0.272 176.561 176.300 -0.018 0.000 1.033 109 R CA 0.680 56.748 56.100 -0.053 0.000 1.000 109 R CB 0.202 30.484 30.300 -0.030 0.000 0.906 109 R HN 0.219 nan 8.270 nan 0.000 0.462 110 D N 1.552 121.929 120.400 -0.038 0.000 2.800 110 D HA -0.188 4.453 4.640 0.001 0.000 0.232 110 D C -0.711 175.696 176.300 0.178 0.000 1.137 110 D CA 0.645 54.708 54.000 0.105 0.000 0.718 110 D CB -1.021 39.844 40.800 0.108 0.000 1.084 110 D HN 0.346 nan 8.370 nan 0.000 0.432 111 E N 0.629 120.919 120.200 0.149 0.000 2.159 111 E HA 0.042 4.393 4.350 0.001 0.000 0.272 111 E C 0.150 176.902 176.600 0.252 0.000 1.138 111 E CA -0.071 56.414 56.400 0.141 0.000 0.915 111 E CB 0.351 30.108 29.700 0.094 0.000 1.028 111 E HN 0.215 nan 8.360 nan 0.000 0.423 112 R N 3.127 123.704 120.500 0.128 0.000 3.956 112 R HA 0.115 4.456 4.340 0.001 0.000 0.237 112 R C -0.203 176.090 176.300 -0.012 0.000 1.552 112 R CA -0.233 55.881 56.100 0.024 0.000 1.529 112 R CB 0.385 30.664 30.300 -0.035 0.000 1.376 112 R HN 0.359 nan 8.270 nan 0.000 0.733 113 S N -1.154 114.566 115.700 0.034 0.000 2.664 113 S HA 0.189 4.659 4.470 0.001 0.000 0.304 113 S C 0.982 175.603 174.600 0.034 0.000 1.099 113 S CA -0.868 57.332 58.200 -0.000 0.000 1.003 113 S CB 2.254 65.442 63.200 -0.020 0.000 1.092 113 S HN 0.284 nan 8.310 nan 0.000 0.525 114 E N 1.408 121.599 120.200 -0.014 0.000 2.110 114 E HA -0.192 4.159 4.350 0.001 0.000 0.193 114 E C 2.106 178.781 176.600 0.125 0.000 0.988 114 E CA 2.061 58.476 56.400 0.024 0.000 0.804 114 E CB -0.289 29.376 29.700 -0.059 0.000 0.745 114 E HN 0.799 nan 8.360 nan 0.000 0.458 115 R N -0.143 120.394 120.500 0.061 0.000 2.115 115 R HA 0.122 4.463 4.340 0.001 0.000 0.226 115 R C 2.312 178.871 176.300 0.433 0.000 1.100 115 R CA 1.235 57.440 56.100 0.175 0.000 0.980 115 R CB -0.589 29.640 30.300 -0.117 0.000 0.875 115 R HN 0.121 nan 8.270 nan 0.000 0.445 116 A N 1.203 124.231 122.820 0.346 0.000 1.898 116 A HA -0.126 4.195 4.320 0.001 0.000 0.216 116 A C 1.981 179.783 177.584 0.364 0.000 1.181 116 A CA 1.066 53.366 52.037 0.438 0.000 0.620 116 A CB -0.675 18.567 19.000 0.402 0.000 0.819 116 A HN 0.442 nan 8.150 nan 0.000 0.442 117 F N 0.997 121.017 119.950 0.117 0.000 2.069 117 F HA -0.166 4.362 4.527 0.001 0.000 0.298 117 F C 2.113 177.931 175.800 0.029 0.000 1.113 117 F CA 2.211 60.228 58.000 0.029 0.000 1.214 117 F CB -0.284 38.696 39.000 -0.033 0.000 0.978 117 F HN 0.129 nan 8.300 nan 0.000 0.474 118 K N -0.210 120.245 120.400 0.090 0.000 2.211 118 K HA -0.175 4.146 4.320 0.001 0.000 0.204 118 K C 1.897 178.494 176.600 -0.005 0.000 1.047 118 K CA 1.432 57.710 56.287 -0.016 0.000 0.935 118 K CB -0.473 32.114 32.500 0.145 0.000 0.728 118 K HN 0.320 nan 8.250 nan 0.000 0.452 119 L N 1.116 122.394 121.223 0.091 0.000 2.179 119 L HA -0.092 4.249 4.340 0.001 0.000 0.208 119 L C 2.181 178.968 176.870 -0.139 0.000 1.096 119 L CA 1.774 56.615 54.840 0.001 0.000 0.779 119 L CB -0.725 41.311 42.059 -0.038 0.000 0.922 119 L HN 0.198 nan 8.230 nan 0.000 0.443 120 T N -3.447 111.043 114.554 -0.106 0.000 2.867 120 T HA -0.183 4.168 4.350 0.001 0.000 0.268 120 T C 2.141 176.597 174.700 -0.407 0.000 1.057 120 T CA 0.805 62.777 62.100 -0.214 0.000 1.136 120 T CB -0.529 68.275 68.868 -0.106 0.000 0.874 120 T HN 0.274 nan 8.240 nan 0.000 0.466 121 R N 1.402 121.664 120.500 -0.397 0.000 2.083 121 R HA -0.133 4.207 4.340 0.001 0.000 0.237 121 R C 1.842 178.001 176.300 -0.235 0.000 1.137 121 R CA 2.033 57.919 56.100 -0.357 0.000 0.951 121 R CB -0.746 29.352 30.300 -0.337 0.000 0.851 121 R HN 0.452 nan 8.270 nan 0.000 0.434 122 D N -0.254 120.025 120.400 -0.200 0.000 2.149 122 D HA -0.055 4.585 4.640 0.001 0.000 0.201 122 D C 1.666 177.771 176.300 -0.324 0.000 0.972 122 D CA 1.280 55.176 54.000 -0.174 0.000 0.835 122 D CB -0.157 40.610 40.800 -0.054 0.000 0.966 122 D HN 0.271 nan 8.370 nan 0.000 0.476 123 A N 0.530 123.046 122.820 -0.506 0.000 1.969 123 A HA -0.094 4.227 4.320 0.001 0.000 0.218 123 A C 2.302 179.572 177.584 -0.525 0.000 1.169 123 A CA 0.701 52.253 52.037 -0.808 0.000 0.635 123 A CB -0.544 17.761 19.000 -1.158 0.000 0.810 123 A HN 0.185 nan 8.150 nan 0.000 0.445 124 I N -0.983 119.306 120.570 -0.468 0.000 2.353 124 I HA -0.168 4.002 4.170 0.001 0.000 0.248 124 I C 2.497 178.507 176.117 -0.179 0.000 1.119 124 I CA 1.341 62.394 61.300 -0.411 0.000 1.417 124 I CB -0.121 37.505 38.000 -0.624 0.000 1.078 124 I HN 0.469 nan 8.210 nan 0.000 0.421 125 E N 1.029 121.136 120.200 -0.155 0.000 2.208 125 E HA -0.157 4.193 4.350 0.001 0.000 0.193 125 E C 2.276 178.857 176.600 -0.032 0.000 0.988 125 E CA 0.754 57.112 56.400 -0.069 0.000 0.828 125 E CB 0.173 29.833 29.700 -0.067 0.000 0.763 125 E HN 0.479 nan 8.360 nan 0.000 0.478 126 L N 0.184 121.367 121.223 -0.066 0.000 2.179 126 L HA -0.013 4.328 4.340 0.001 0.000 0.208 126 L C 0.893 177.884 176.870 0.201 0.000 1.096 126 L CA 0.456 55.320 54.840 0.040 0.000 0.779 126 L CB 0.143 42.096 42.059 -0.177 0.000 0.922 126 L HN 0.027 nan 8.230 nan 0.000 0.443 127 N N -0.820 117.947 118.700 0.112 0.000 2.827 127 N HA 0.214 4.955 4.740 0.001 0.000 0.240 127 N C 0.256 175.833 175.510 0.111 0.000 1.352 127 N CA 0.231 53.378 53.050 0.163 0.000 0.760 127 N CB 1.096 39.705 38.487 0.204 0.000 1.426 127 N HN 0.009 nan 8.380 nan 0.000 0.561 128 A N 1.740 124.644 122.820 0.139 0.000 2.076 128 A HA 0.052 4.373 4.320 0.001 0.000 0.220 128 A C 1.763 179.593 177.584 0.409 0.000 1.160 128 A CA 1.684 53.876 52.037 0.258 0.000 0.653 128 A CB -0.276 18.867 19.000 0.238 0.000 0.801 128 A HN 0.635 nan 8.150 nan 0.000 0.455 129 A N -0.375 122.609 122.820 0.274 0.000 2.259 129 A HA 0.072 4.393 4.320 0.001 0.000 0.208 129 A C 0.953 178.727 177.584 0.317 0.000 1.201 129 A CA -0.056 52.153 52.037 0.287 0.000 0.824 129 A CB -0.446 18.680 19.000 0.211 0.000 0.838 129 A HN 0.426 nan 8.150 nan 0.000 0.485 130 N N 0.888 119.736 118.700 0.247 0.000 2.448 130 N HA 0.084 4.824 4.740 0.001 0.000 0.250 130 N C 0.676 176.306 175.510 0.201 0.000 1.136 130 N CA -0.248 52.859 53.050 0.096 0.000 0.953 130 N CB 0.197 38.655 38.487 -0.048 0.000 1.251 130 N HN 0.541 nan 8.380 nan 0.000 0.502 131 Y N 1.893 122.360 120.300 0.279 0.000 2.421 131 Y HA -0.018 4.533 4.550 0.001 0.000 0.292 131 Y C 1.760 177.863 175.900 0.338 0.000 1.136 131 Y CA 0.639 58.944 58.100 0.342 0.000 1.255 131 Y CB -0.591 37.993 38.460 0.208 0.000 0.991 131 Y HN 0.200 nan 8.280 nan 0.000 0.552 132 T N 0.377 114.745 114.554 -0.310 0.000 2.812 132 T HA -0.118 4.233 4.350 0.001 0.000 0.264 132 T C 2.016 176.843 174.700 0.210 0.000 1.042 132 T CA 1.613 63.681 62.100 -0.053 0.000 1.140 132 T CB -0.576 68.186 68.868 -0.178 0.000 0.870 132 T HN 0.279 nan 8.240 nan 0.000 0.445 133 V N -0.270 119.640 119.914 -0.007 0.000 2.427 133 V HA -0.128 3.992 4.120 0.001 0.000 0.248 133 V C 2.014 178.166 176.094 0.096 0.000 1.051 133 V CA 1.240 63.471 62.300 -0.114 0.000 1.048 133 V CB -0.686 30.718 31.823 -0.697 0.000 0.666 133 V HN 0.599 nan 8.190 nan 0.000 0.456 134 W N -0.754 120.624 121.300 0.130 0.000 2.392 134 W HA -0.150 4.511 4.660 0.001 0.000 0.279 134 W C 2.577 179.273 176.519 0.296 0.000 1.225 134 W CA 1.587 59.032 57.345 0.166 0.000 1.233 134 W CB -0.232 29.328 29.460 0.167 0.000 1.122 134 W HN 0.331 nan 8.180 nan 0.000 0.561 135 H N -1.069 118.298 119.070 0.495 0.000 2.307 135 H HA -0.192 4.365 4.556 0.001 0.000 0.303 135 H C 2.062 177.647 175.328 0.429 0.000 1.073 135 H CA 1.877 58.189 56.048 0.440 0.000 1.338 135 H CB -0.760 29.233 29.762 0.384 0.000 1.389 135 H HN 0.131 nan 8.280 nan 0.000 0.503 136 F N 2.226 122.426 119.950 0.417 0.000 2.202 136 F HA -0.160 4.368 4.527 0.001 0.000 0.301 136 F C 2.893 178.847 175.800 0.257 0.000 1.082 136 F CA 1.586 59.776 58.000 0.317 0.000 1.313 136 F CB -0.356 38.850 39.000 0.343 0.000 1.024 136 F HN 0.059 nan 8.300 nan 0.000 0.495 137 R N 0.132 120.803 120.500 0.285 0.000 2.115 137 R HA -0.095 4.246 4.340 0.001 0.000 0.230 137 R C 2.371 178.834 176.300 0.271 0.000 1.111 137 R CA 1.127 57.343 56.100 0.193 0.000 0.976 137 R CB -0.176 30.196 30.300 0.120 0.000 0.870 137 R HN 0.240 nan 8.270 nan 0.000 0.445 138 R N -0.230 120.458 120.500 0.314 0.000 2.115 138 R HA -0.030 4.311 4.340 0.001 0.000 0.226 138 R C 2.197 178.634 176.300 0.229 0.000 1.100 138 R CA 1.137 57.465 56.100 0.379 0.000 0.980 138 R CB -0.029 30.464 30.300 0.321 0.000 0.875 138 R HN 0.098 nan 8.270 nan 0.000 0.445 139 V N 1.641 121.582 119.914 0.045 0.000 2.295 139 V HA -0.241 3.880 4.120 0.001 0.000 0.246 139 V C 2.320 178.340 176.094 -0.124 0.000 1.049 139 V CA 1.636 63.906 62.300 -0.050 0.000 1.024 139 V CB -0.434 31.339 31.823 -0.083 0.000 0.648 139 V HN 0.303 nan 8.190 nan 0.000 0.447 140 L N -0.809 120.296 121.223 -0.197 0.000 2.131 140 L HA -0.166 4.175 4.340 0.001 0.000 0.210 140 L C 2.440 179.225 176.870 -0.141 0.000 1.092 140 L CA 1.340 56.063 54.840 -0.195 0.000 0.759 140 L CB -0.559 41.430 42.059 -0.116 0.000 0.903 140 L HN 0.324 nan 8.230 nan 0.000 0.435 141 L N -0.458 120.769 121.223 0.008 0.000 2.046 141 L HA -0.223 4.117 4.340 0.001 0.000 0.208 141 L C 2.868 179.642 176.870 -0.160 0.000 1.077 141 L CA 1.439 56.280 54.840 0.001 0.000 0.747 141 L CB -0.347 41.892 42.059 0.299 0.000 0.896 141 L HN 0.252 nan 8.230 nan 0.000 0.432 142 R N -1.129 119.251 120.500 -0.201 0.000 2.055 142 R HA -0.097 4.244 4.340 0.001 0.000 0.226 142 R C 2.559 178.730 176.300 -0.215 0.000 1.135 142 R CA 1.318 57.236 56.100 -0.303 0.000 0.959 142 R CB -0.572 29.547 30.300 -0.302 0.000 0.854 142 R HN 0.191 nan 8.270 nan 0.000 0.431 143 S N 1.332 116.930 115.700 -0.170 0.000 2.363 143 S HA -0.113 4.358 4.470 0.001 0.000 0.218 143 S C 1.866 176.369 174.600 -0.162 0.000 1.035 143 S CA 1.290 59.402 58.200 -0.146 0.000 1.043 143 S CB -0.348 62.774 63.200 -0.130 0.000 0.986 143 S HN 0.245 nan 8.310 nan 0.000 0.423 144 L N 1.332 122.437 121.223 -0.198 0.000 2.642 144 L HA 0.035 4.375 4.340 0.001 0.000 0.236 144 L C 0.576 177.315 176.870 -0.218 0.000 1.169 144 L CA 0.522 55.230 54.840 -0.221 0.000 0.851 144 L CB -0.883 40.987 42.059 -0.316 0.000 0.968 144 L HN 0.497 nan 8.230 nan 0.000 0.453 145 Q N 1.263 120.940 119.800 -0.206 0.000 2.443 145 Q HA -0.149 4.192 4.340 0.001 0.000 0.362 145 Q C -0.422 175.464 176.000 -0.189 0.000 1.423 145 Q CA 0.866 56.557 55.803 -0.186 0.000 1.037 145 Q CB -0.619 28.030 28.738 -0.148 0.000 1.208 145 Q HN 0.384 nan 8.270 nan 0.000 0.334 146 K N 1.227 121.500 120.400 -0.210 0.000 2.098 146 K HA 0.209 4.530 4.320 0.001 0.000 0.261 146 K C 0.134 176.682 176.600 -0.087 0.000 0.987 146 K CA -0.636 55.531 56.287 -0.201 0.000 0.916 146 K CB 0.674 32.992 32.500 -0.303 0.000 1.039 146 K HN 0.231 nan 8.250 nan 0.000 0.455 147 D N 2.915 123.284 120.400 -0.051 0.000 2.349 147 D HA -0.010 4.631 4.640 0.001 0.000 0.266 147 D C 0.995 177.325 176.300 0.050 0.000 1.293 147 D CA 0.105 54.104 54.000 -0.002 0.000 0.926 147 D CB 0.545 41.348 40.800 0.006 0.000 1.090 147 D HN 0.356 nan 8.370 nan 0.000 0.502 148 L N 3.135 124.401 121.223 0.072 0.000 2.093 148 L HA -0.189 4.151 4.340 0.001 0.000 0.208 148 L C 2.347 179.284 176.870 0.111 0.000 1.085 148 L CA 0.678 55.599 54.840 0.137 0.000 0.755 148 L CB -0.289 41.884 42.059 0.190 0.000 0.904 148 L HN 0.396 nan 8.230 nan 0.000 0.435 149 Q N 0.451 120.295 119.800 0.073 0.000 2.124 149 Q HA -0.238 4.103 4.340 0.001 0.000 0.202 149 Q C 2.047 178.082 176.000 0.058 0.000 0.977 149 Q CA 1.575 57.409 55.803 0.051 0.000 0.850 149 Q CB -0.111 28.646 28.738 0.031 0.000 0.901 149 Q HN 0.403 nan 8.270 nan 0.000 0.429 150 E N -0.422 119.821 120.200 0.072 0.000 2.110 150 E HA -0.234 4.117 4.350 0.001 0.000 0.193 150 E C 1.518 178.200 176.600 0.137 0.000 0.988 150 E CA 1.266 57.719 56.400 0.088 0.000 0.804 150 E CB 0.073 29.822 29.700 0.083 0.000 0.745 150 E HN 0.357 nan 8.360 nan 0.000 0.458 151 E N -0.127 120.174 120.200 0.168 0.000 2.208 151 E HA -0.122 4.229 4.350 0.001 0.000 0.193 151 E C 1.941 178.679 176.600 0.230 0.000 0.988 151 E CA 0.734 57.287 56.400 0.255 0.000 0.828 151 E CB -0.004 29.876 29.700 0.301 0.000 0.763 151 E HN 0.169 nan 8.360 nan 0.000 0.478 152 M N 0.724 120.391 119.600 0.112 0.000 2.159 152 M HA -0.125 4.356 4.480 0.001 0.000 0.263 152 M C 1.460 177.733 176.300 -0.046 0.000 1.063 152 M CA 1.157 56.462 55.300 0.007 0.000 1.110 152 M CB -0.829 31.754 32.600 -0.029 0.000 1.374 152 M HN 0.197 nan 8.290 nan 0.000 0.411 153 N N -0.341 118.365 118.700 0.010 0.000 2.142 153 N HA -0.190 4.551 4.740 0.001 0.000 0.186 153 N C 1.652 177.165 175.510 0.004 0.000 1.023 153 N CA 1.169 54.209 53.050 -0.016 0.000 0.852 153 N CB -0.768 37.736 38.487 0.028 0.000 0.998 153 N HN 0.424 nan 8.380 nan 0.000 0.424 154 Y N 1.683 121.974 120.300 -0.014 0.000 2.049 154 Y HA -0.176 4.375 4.550 0.001 0.000 0.277 154 Y C 2.329 178.213 175.900 -0.027 0.000 1.143 154 Y CA 1.269 59.370 58.100 0.001 0.000 1.115 154 Y CB -0.765 37.725 38.460 0.051 0.000 0.975 154 Y HN -0.101 nan 8.280 nan 0.000 0.487 155 I N 0.491 120.993 120.570 -0.114 0.000 2.399 155 I HA -0.292 3.879 4.170 0.001 0.000 0.254 155 I C 2.185 178.057 176.117 -0.408 0.000 1.146 155 I CA 2.069 63.212 61.300 -0.262 0.000 1.412 155 I CB -0.894 37.092 38.000 -0.023 0.000 1.076 155 I HN 0.417 nan 8.210 nan 0.000 0.432 156 T N 0.289 114.599 114.554 -0.405 0.000 2.737 156 T HA -0.119 4.232 4.350 0.001 0.000 0.265 156 T C 1.951 176.476 174.700 -0.292 0.000 1.038 156 T CA 1.440 63.205 62.100 -0.558 0.000 1.144 156 T CB -0.446 68.136 68.868 -0.478 0.000 0.866 156 T HN 0.494 nan 8.240 nan 0.000 0.434 157 A N 1.438 124.120 122.820 -0.230 0.000 1.898 157 A HA 0.008 4.329 4.320 0.001 0.000 0.216 157 A C 2.230 179.700 177.584 -0.191 0.000 1.181 157 A CA 0.937 52.879 52.037 -0.158 0.000 0.620 157 A CB -0.577 18.345 19.000 -0.130 0.000 0.819 157 A HN 0.395 nan 8.150 nan 0.000 0.442 158 I N 0.047 120.426 120.570 -0.319 0.000 2.226 158 I HA -0.220 3.951 4.170 0.001 0.000 0.245 158 I C 2.358 178.344 176.117 -0.219 0.000 1.100 158 I CA 1.353 62.481 61.300 -0.287 0.000 1.374 158 I CB -1.045 36.720 38.000 -0.392 0.000 1.057 158 I HN 0.311 nan 8.210 nan 0.000 0.413 159 I N 0.468 120.870 120.570 -0.280 0.000 2.315 159 I HA -0.223 3.948 4.170 0.001 0.000 0.248 159 I C 2.455 178.495 176.117 -0.128 0.000 1.117 159 I CA 0.941 62.055 61.300 -0.309 0.000 1.404 159 I CB -0.333 37.384 38.000 -0.471 0.000 1.071 159 I HN 0.191 nan 8.210 nan 0.000 0.419 160 E N 0.924 121.097 120.200 -0.045 0.000 2.160 160 E HA -0.237 4.114 4.350 0.001 0.000 0.195 160 E C 1.953 178.539 176.600 -0.023 0.000 0.991 160 E CA 1.286 57.685 56.400 -0.002 0.000 0.810 160 E CB -0.122 29.590 29.700 0.020 0.000 0.742 160 E HN 0.611 nan 8.360 nan 0.000 0.466 161 E N 0.262 120.434 120.200 -0.047 0.000 2.112 161 E HA -0.051 4.300 4.350 0.001 0.000 0.190 161 E C 0.466 177.056 176.600 -0.016 0.000 0.979 161 E CA 0.551 56.932 56.400 -0.031 0.000 0.814 161 E CB 0.269 29.944 29.700 -0.043 0.000 0.762 161 E HN 0.166 nan 8.360 nan 0.000 0.460 162 Q N 0.459 120.239 119.800 -0.032 0.000 3.122 162 Q HA 0.155 4.496 4.340 0.001 0.000 0.282 162 Q C -2.283 173.709 176.000 -0.013 0.000 0.947 162 Q CA -1.253 54.546 55.803 -0.007 0.000 0.812 162 Q CB 1.313 30.051 28.738 0.000 0.000 1.333 162 Q HN 0.158 nan 8.270 nan 0.000 0.430 163 P HA -0.044 nan 4.420 nan 0.000 0.242 163 P C 0.305 177.800 177.300 0.326 0.000 1.197 163 P CA 0.631 63.842 63.100 0.185 0.000 0.765 163 P CB 0.323 32.125 31.700 0.170 0.000 0.936 164 K N -0.559 119.924 120.400 0.138 0.000 2.506 164 K HA 0.123 4.443 4.320 0.001 0.000 0.204 164 K C 0.564 177.085 176.600 -0.131 0.000 1.045 164 K CA -0.329 55.994 56.287 0.060 0.000 1.074 164 K CB 0.365 32.938 32.500 0.122 0.000 0.842 164 K HN 0.030 nan 8.250 nan 0.000 0.514 165 N N 0.284 118.932 118.700 -0.086 0.000 2.499 165 N HA 0.039 4.780 4.740 0.001 0.000 0.281 165 N C 0.328 175.754 175.510 -0.140 0.000 1.098 165 N CA 0.111 53.138 53.050 -0.039 0.000 0.979 165 N CB 0.708 39.198 38.487 0.006 0.000 1.121 165 N HN -0.015 nan 8.380 nan 0.000 0.466 166 Y N 2.065 122.294 120.300 -0.119 0.000 2.286 166 Y HA -0.073 4.478 4.550 0.001 0.000 0.293 166 Y C 2.093 177.981 175.900 -0.019 0.000 1.124 166 Y CA 1.041 59.108 58.100 -0.057 0.000 1.178 166 Y CB 0.284 38.760 38.460 0.027 0.000 1.010 166 Y HN 0.583 nan 8.280 nan 0.000 0.536 167 Q N -0.369 119.467 119.800 0.061 0.000 2.123 167 Q HA -0.120 4.221 4.340 0.001 0.000 0.199 167 Q C 2.504 178.188 176.000 -0.526 0.000 0.966 167 Q CA 1.768 57.452 55.803 -0.198 0.000 0.845 167 Q CB -0.699 27.834 28.738 -0.342 0.000 0.907 167 Q HN 0.510 nan 8.270 nan 0.000 0.439 168 V N -3.128 116.469 119.914 -0.529 0.000 2.358 168 V HA -0.172 3.949 4.120 0.001 0.000 0.246 168 V C 1.619 177.427 176.094 -0.475 0.000 1.047 168 V CA 1.416 63.320 62.300 -0.660 0.000 1.035 168 V CB -1.065 30.447 31.823 -0.518 0.000 0.658 168 V HN 0.333 nan 8.190 nan 0.000 0.452 169 W N 0.277 121.424 121.300 -0.255 0.000 2.381 169 W HA -0.018 4.643 4.660 0.001 0.000 0.301 169 W C 2.728 179.155 176.519 -0.154 0.000 1.205 169 W CA 1.610 58.830 57.345 -0.208 0.000 1.285 169 W CB -0.514 28.864 29.460 -0.136 0.000 1.133 169 W HN 0.415 nan 8.180 nan 0.000 0.521 170 H N -1.647 117.449 119.070 0.044 0.000 2.389 170 H HA -0.203 4.353 4.556 0.001 0.000 0.299 170 H C 2.036 177.289 175.328 -0.124 0.000 1.081 170 H CA 2.375 58.404 56.048 -0.032 0.000 1.345 170 H CB -0.455 29.299 29.762 -0.015 0.000 1.393 170 H HN 0.221 nan 8.280 nan 0.000 0.520 171 H N 0.050 118.879 119.070 -0.402 0.000 2.357 171 H HA -0.047 4.510 4.556 0.001 0.000 0.301 171 H C 2.603 177.686 175.328 -0.409 0.000 1.082 171 H CA 1.814 57.585 56.048 -0.463 0.000 1.342 171 H CB -0.031 29.392 29.762 -0.564 0.000 1.389 171 H HN 0.277 nan 8.280 nan 0.000 0.511 172 R N 0.312 120.660 120.500 -0.253 0.000 2.096 172 R HA -0.148 4.193 4.340 0.001 0.000 0.235 172 R C 2.529 178.736 176.300 -0.154 0.000 1.127 172 R CA 1.650 57.614 56.100 -0.226 0.000 0.968 172 R CB -0.171 29.965 30.300 -0.274 0.000 0.861 172 R HN 0.351 nan 8.270 nan 0.000 0.440 173 R N -0.022 120.394 120.500 -0.141 0.000 2.096 173 R HA -0.069 4.272 4.340 0.001 0.000 0.235 173 R C 1.851 177.922 176.300 -0.382 0.000 1.127 173 R CA 1.528 57.503 56.100 -0.208 0.000 0.968 173 R CB -0.245 29.779 30.300 -0.461 0.000 0.861 173 R HN 0.129 nan 8.270 nan 0.000 0.440 174 V N 1.280 120.823 119.914 -0.618 0.000 2.358 174 V HA -0.215 3.906 4.120 0.001 0.000 0.246 174 V C 2.355 177.931 176.094 -0.863 0.000 1.047 174 V CA 1.688 63.506 62.300 -0.803 0.000 1.035 174 V CB -0.360 30.838 31.823 -1.041 0.000 0.658 174 V HN 0.340 nan 8.190 nan 0.000 0.452 175 L N -0.504 120.306 121.223 -0.687 0.000 2.017 175 L HA -0.153 4.188 4.340 0.001 0.000 0.208 175 L C 2.486 179.333 176.870 -0.038 0.000 1.073 175 L CA 1.235 55.862 54.840 -0.355 0.000 0.745 175 L CB -0.754 41.174 42.059 -0.218 0.000 0.894 175 L HN 0.196 nan 8.230 nan 0.000 0.432 176 V N -0.084 119.841 119.914 0.019 0.000 2.469 176 V HA -0.274 3.847 4.120 0.001 0.000 0.251 176 V C 2.348 178.621 176.094 0.298 0.000 1.064 176 V CA 1.765 64.171 62.300 0.176 0.000 1.066 176 V CB -0.524 31.486 31.823 0.312 0.000 0.667 176 V HN 0.470 nan 8.190 nan 0.000 0.461 177 E N -1.202 119.161 120.200 0.271 0.000 2.072 177 E HA -0.196 4.155 4.350 0.001 0.000 0.190 177 E C 2.134 178.928 176.600 0.323 0.000 0.982 177 E CA 1.330 57.926 56.400 0.327 0.000 0.803 177 E CB -0.176 29.650 29.700 0.210 0.000 0.755 177 E HN 0.629 nan 8.360 nan 0.000 0.453 178 W N 0.930 122.289 121.300 0.098 0.000 2.338 178 W HA -0.106 4.554 4.660 0.001 0.000 0.304 178 W C 1.972 178.528 176.519 0.062 0.000 1.212 178 W CA 0.842 58.220 57.345 0.055 0.000 1.264 178 W CB -0.750 28.717 29.460 0.012 0.000 1.142 178 W HN 0.104 nan 8.180 nan 0.000 0.512 179 L N -0.180 121.232 121.223 0.314 0.000 2.341 179 L HA -0.025 4.316 4.340 0.001 0.000 0.214 179 L C 0.986 177.961 176.870 0.175 0.000 1.115 179 L CA 0.569 55.526 54.840 0.195 0.000 0.820 179 L CB -0.642 41.501 42.059 0.140 0.000 0.944 179 L HN -0.159 nan 8.230 nan 0.000 0.452 180 K N 0.349 120.895 120.400 0.243 0.000 3.071 180 K HA -0.225 4.095 4.320 0.001 0.000 0.265 180 K C -0.377 176.345 176.600 0.203 0.000 1.060 180 K CA 0.774 57.246 56.287 0.308 0.000 0.767 180 K CB -1.390 31.244 32.500 0.224 0.000 1.241 180 K HN 0.194 nan 8.250 nan 0.000 0.486 181 D N -0.410 120.020 120.400 0.050 0.000 2.454 181 D HA 0.216 4.857 4.640 0.001 0.000 0.247 181 D C -2.065 174.029 176.300 -0.343 0.000 1.129 181 D CA -2.209 51.721 54.000 -0.118 0.000 0.877 181 D CB 1.190 41.969 40.800 -0.035 0.000 1.082 181 D HN -0.070 nan 8.370 nan 0.000 0.537 182 P HA 0.053 nan 4.420 nan 0.000 0.268 182 P C 0.872 177.943 177.300 -0.382 0.000 1.329 182 P CA 0.018 62.643 63.100 -0.792 0.000 0.899 182 P CB 0.248 30.966 31.700 -1.636 0.000 1.378 183 S N -0.051 115.496 115.700 -0.255 0.000 2.469 183 S HA -0.172 4.299 4.470 0.001 0.000 0.238 183 S C 1.707 176.249 174.600 -0.096 0.000 0.998 183 S CA 1.009 59.121 58.200 -0.148 0.000 0.957 183 S CB -0.772 62.367 63.200 -0.102 0.000 0.764 183 S HN 0.245 nan 8.310 nan 0.000 0.514 184 Q N -0.252 119.500 119.800 -0.079 0.000 2.350 184 Q HA 0.198 4.538 4.340 0.001 0.000 0.225 184 Q C 1.687 177.705 176.000 0.031 0.000 0.878 184 Q CA 0.054 55.841 55.803 -0.027 0.000 0.935 184 Q CB 0.158 28.875 28.738 -0.035 0.000 1.099 184 Q HN 0.395 nan 8.270 nan 0.000 0.527 185 E N 1.507 121.720 120.200 0.022 0.000 2.033 185 E HA -0.194 4.157 4.350 0.001 0.000 0.199 185 E C 1.974 178.626 176.600 0.087 0.000 1.011 185 E CA 1.194 57.668 56.400 0.124 0.000 0.815 185 E CB -0.367 29.384 29.700 0.084 0.000 0.755 185 E HN 0.367 nan 8.360 nan 0.000 0.451 186 L N 0.641 121.840 121.223 -0.040 0.000 2.131 186 L HA -0.156 4.185 4.340 0.001 0.000 0.210 186 L C 2.592 179.372 176.870 -0.150 0.000 1.092 186 L CA 1.227 55.987 54.840 -0.134 0.000 0.759 186 L CB -0.410 41.533 42.059 -0.193 0.000 0.903 186 L HN 0.201 nan 8.230 nan 0.000 0.435 187 E N 0.096 120.255 120.200 -0.068 0.000 2.112 187 E HA -0.217 4.134 4.350 0.001 0.000 0.190 187 E C 2.115 178.720 176.600 0.009 0.000 0.979 187 E CA 0.743 57.114 56.400 -0.048 0.000 0.814 187 E CB 0.023 29.715 29.700 -0.014 0.000 0.762 187 E HN 0.377 nan 8.360 nan 0.000 0.460 188 F N 1.405 121.317 119.950 -0.062 0.000 2.128 188 F HA -0.064 4.464 4.527 0.001 0.000 0.295 188 F C 1.828 177.612 175.800 -0.028 0.000 1.100 188 F CA 1.210 59.182 58.000 -0.047 0.000 1.260 188 F CB -0.380 38.593 39.000 -0.045 0.000 1.009 188 F HN -0.038 nan 8.300 nan 0.000 0.476 189 I N 0.860 121.266 120.570 -0.274 0.000 2.118 189 I HA -0.357 3.814 4.170 0.001 0.000 0.241 189 I C 2.728 178.635 176.117 -0.349 0.000 1.070 189 I CA 1.560 62.657 61.300 -0.338 0.000 1.327 189 I CB -1.158 36.755 38.000 -0.146 0.000 1.034 189 I HN 0.253 nan 8.210 nan 0.000 0.405 190 A N 0.172 122.830 122.820 -0.271 0.000 2.032 190 A HA -0.328 3.993 4.320 0.001 0.000 0.221 190 A C 1.931 179.439 177.584 -0.128 0.000 1.165 190 A CA 2.468 54.403 52.037 -0.169 0.000 0.645 190 A CB -0.787 18.096 19.000 -0.195 0.000 0.807 190 A HN 0.561 nan 8.150 nan 0.000 0.453 191 D N -0.755 119.533 120.400 -0.187 0.000 2.162 191 D HA -0.086 4.555 4.640 0.001 0.000 0.203 191 D C 1.717 177.906 176.300 -0.184 0.000 0.967 191 D CA 0.902 54.816 54.000 -0.144 0.000 0.840 191 D CB -0.056 40.680 40.800 -0.106 0.000 0.972 191 D HN 0.303 nan 8.370 nan 0.000 0.482 192 I N 0.597 120.972 120.570 -0.324 0.000 2.286 192 I HA -0.145 4.026 4.170 0.001 0.000 0.245 192 I C 2.131 178.158 176.117 -0.150 0.000 1.104 192 I CA 0.788 61.939 61.300 -0.248 0.000 1.397 192 I CB -0.908 36.914 38.000 -0.296 0.000 1.072 192 I HN 0.216 nan 8.210 nan 0.000 0.417 193 L N 0.599 121.706 121.223 -0.194 0.000 2.633 193 L HA -0.133 4.208 4.340 0.001 0.000 0.235 193 L C 2.080 178.918 176.870 -0.054 0.000 1.163 193 L CA 0.628 55.374 54.840 -0.156 0.000 0.859 193 L CB -0.683 41.213 42.059 -0.270 0.000 0.973 193 L HN 0.413 nan 8.230 nan 0.000 0.451 194 N N -0.217 118.453 118.700 -0.050 0.000 2.405 194 N HA -0.101 4.640 4.740 0.001 0.000 0.175 194 N C 1.617 177.121 175.510 -0.010 0.000 1.051 194 N CA 0.405 53.445 53.050 -0.015 0.000 0.899 194 N CB 0.358 38.836 38.487 -0.014 0.000 1.000 194 N HN 0.467 nan 8.380 nan 0.000 0.451 195 Q N -0.528 119.260 119.800 -0.020 0.000 2.339 195 Q HA 0.036 4.377 4.340 0.001 0.000 0.205 195 Q C -0.573 175.435 176.000 0.013 0.000 0.925 195 Q CA 0.614 56.415 55.803 -0.004 0.000 0.898 195 Q CB 0.619 29.351 28.738 -0.010 0.000 1.013 195 Q HN 0.109 nan 8.270 nan 0.000 0.504 196 D N -1.062 119.346 120.400 0.013 0.000 2.337 196 D HA 0.205 4.846 4.640 0.001 0.000 0.238 196 D C -0.363 175.971 176.300 0.056 0.000 1.331 196 D CA -0.179 53.846 54.000 0.041 0.000 0.967 196 D CB 0.716 41.547 40.800 0.051 0.000 1.382 196 D HN 0.052 nan 8.370 nan 0.000 0.549 197 A N 3.206 126.074 122.820 0.080 0.000 2.272 197 A HA -0.110 4.211 4.320 0.001 0.000 0.213 197 A C 1.166 178.938 177.584 0.314 0.000 1.183 197 A CA 1.030 53.156 52.037 0.149 0.000 0.719 197 A CB -0.064 19.010 19.000 0.124 0.000 0.771 197 A HN 0.455 nan 8.150 nan 0.000 0.484 198 K N -0.303 120.247 120.400 0.251 0.000 2.619 198 K HA 0.103 4.424 4.320 0.001 0.000 0.201 198 K C -0.133 176.635 176.600 0.280 0.000 1.090 198 K CA -0.433 56.047 56.287 0.322 0.000 1.063 198 K CB 0.286 32.899 32.500 0.188 0.000 0.810 198 K HN 0.304 nan 8.250 nan 0.000 0.506 199 N N 1.353 120.161 118.700 0.179 0.000 2.434 199 N HA -0.091 4.649 4.740 0.001 0.000 0.268 199 N C 0.442 176.025 175.510 0.121 0.000 1.256 199 N CA 0.449 53.567 53.050 0.114 0.000 0.914 199 N CB 0.374 38.882 38.487 0.035 0.000 1.088 199 N HN 0.210 nan 8.380 nan 0.000 0.478 200 Y N 4.846 125.118 120.300 -0.047 0.000 2.181 200 Y HA -0.202 4.349 4.550 0.001 0.000 0.288 200 Y C 2.162 177.851 175.900 -0.351 0.000 1.146 200 Y CA 1.666 59.672 58.100 -0.157 0.000 1.164 200 Y CB 0.003 38.288 38.460 -0.292 0.000 0.982 200 Y HN 0.711 nan 8.280 nan 0.000 0.515 201 H N -1.176 117.723 119.070 -0.285 0.000 2.353 201 H HA -0.108 4.449 4.556 0.001 0.000 0.300 201 H C 2.321 176.946 175.328 -1.172 0.000 1.090 201 H CA 1.234 56.808 56.048 -0.789 0.000 1.327 201 H CB -0.591 28.498 29.762 -1.122 0.000 1.383 201 H HN 0.478 nan 8.280 nan 0.000 0.508 202 A N 0.702 122.980 122.820 -0.905 0.000 1.902 202 A HA -0.174 4.147 4.320 0.001 0.000 0.217 202 A C 2.278 179.532 177.584 -0.551 0.000 1.181 202 A CA 1.247 52.781 52.037 -0.839 0.000 0.623 202 A CB -1.117 17.593 19.000 -0.484 0.000 0.818 202 A HN 0.433 nan 8.150 nan 0.000 0.443 203 W N -0.371 120.720 121.300 -0.348 0.000 2.388 203 W HA -0.108 4.553 4.660 0.001 0.000 0.294 203 W C 2.664 178.970 176.519 -0.356 0.000 1.212 203 W CA 1.363 58.524 57.345 -0.306 0.000 1.271 203 W CB -0.073 29.180 29.460 -0.345 0.000 1.126 203 W HN 0.505 nan 8.180 nan 0.000 0.535 204 Q N -0.531 119.139 119.800 -0.218 0.000 2.079 204 Q HA -0.283 4.058 4.340 0.001 0.000 0.200 204 Q C 2.063 178.020 176.000 -0.073 0.000 0.974 204 Q CA 1.969 57.642 55.803 -0.216 0.000 0.840 204 Q CB -0.370 28.208 28.738 -0.267 0.000 0.898 204 Q HN 0.394 nan 8.270 nan 0.000 0.430 205 H N 0.095 119.043 119.070 -0.204 0.000 2.357 205 H HA -0.039 4.518 4.556 0.001 0.000 0.301 205 H C 2.142 177.545 175.328 0.125 0.000 1.082 205 H CA 1.902 57.956 56.048 0.011 0.000 1.342 205 H CB 0.129 29.883 29.762 -0.013 0.000 1.389 205 H HN 0.124 nan 8.280 nan 0.000 0.511 206 R N 0.144 120.666 120.500 0.037 0.000 2.083 206 R HA -0.165 4.176 4.340 0.001 0.000 0.237 206 R C 2.328 178.603 176.300 -0.042 0.000 1.137 206 R CA 2.049 58.141 56.100 -0.014 0.000 0.951 206 R CB -0.059 30.192 30.300 -0.081 0.000 0.851 206 R HN 0.528 nan 8.270 nan 0.000 0.434 207 Q N -1.182 118.560 119.800 -0.096 0.000 2.234 207 Q HA -0.236 4.104 4.340 0.001 0.000 0.206 207 Q C 1.660 177.671 176.000 0.018 0.000 0.980 207 Q CA 1.625 57.298 55.803 -0.217 0.000 0.869 207 Q CB -0.188 28.179 28.738 -0.619 0.000 0.912 207 Q HN 0.499 nan 8.270 nan 0.000 0.436 208 W N 0.466 121.692 121.300 -0.124 0.000 2.407 208 W HA -0.141 4.520 4.660 0.001 0.000 0.305 208 W C 1.779 178.265 176.519 -0.055 0.000 1.196 208 W CA 1.055 58.353 57.345 -0.078 0.000 1.311 208 W CB -0.262 29.125 29.460 -0.121 0.000 1.135 208 W HN -0.197 nan 8.180 nan 0.000 0.514 209 V N 1.467 121.241 119.914 -0.233 0.000 2.343 209 V HA -0.330 3.791 4.120 0.001 0.000 0.247 209 V C 2.226 178.158 176.094 -0.270 0.000 1.051 209 V CA 2.121 64.223 62.300 -0.331 0.000 1.036 209 V CB -0.925 30.798 31.823 -0.167 0.000 0.654 209 V HN 0.229 nan 8.190 nan 0.000 0.451 210 I N -0.682 119.707 120.570 -0.302 0.000 2.202 210 I HA -0.266 3.904 4.170 0.001 0.000 0.242 210 I C 2.665 178.349 176.117 -0.721 0.000 1.091 210 I CA 1.604 62.584 61.300 -0.533 0.000 1.368 210 I CB -0.274 37.384 38.000 -0.569 0.000 1.058 210 I HN 0.338 nan 8.210 nan 0.000 0.410 211 Q N 0.579 120.117 119.800 -0.437 0.000 1.967 211 Q HA -0.228 4.113 4.340 0.001 0.000 0.202 211 Q C 2.262 178.149 176.000 -0.188 0.000 0.985 211 Q CA 1.655 57.365 55.803 -0.155 0.000 0.839 211 Q CB 0.061 28.874 28.738 0.125 0.000 0.906 211 Q HN 0.302 nan 8.270 nan 0.000 0.423 212 E N -0.103 119.856 120.200 -0.402 0.000 2.049 212 E HA -0.191 4.159 4.350 0.001 0.000 0.198 212 E C 1.608 177.832 176.600 -0.627 0.000 1.007 212 E CA 1.305 57.349 56.400 -0.593 0.000 0.809 212 E CB -0.223 28.814 29.700 -1.105 0.000 0.749 212 E HN 0.374 nan 8.360 nan 0.000 0.450 213 F N -0.118 119.605 119.950 -0.378 0.000 2.732 213 F HA 0.212 4.740 4.527 0.001 0.000 0.303 213 F C 0.505 176.197 175.800 -0.180 0.000 1.110 213 F CA -0.203 57.645 58.000 -0.253 0.000 1.355 213 F CB 0.039 38.874 39.000 -0.274 0.000 1.081 213 F HN -0.214 nan 8.300 nan 0.000 0.565 214 R N 0.813 121.264 120.500 -0.082 0.000 3.251 214 R HA -0.186 4.155 4.340 0.001 0.000 0.249 214 R C -0.693 175.575 176.300 -0.052 0.000 0.949 214 R CA 0.224 56.332 56.100 0.014 0.000 0.645 214 R CB -2.124 28.276 30.300 0.167 0.000 1.065 214 R HN 0.339 nan 8.270 nan 0.000 0.452 215 L N -0.586 120.456 121.223 -0.300 0.000 3.029 215 L HA 0.157 4.498 4.340 0.001 0.000 0.231 215 L C 0.914 177.664 176.870 -0.201 0.000 1.327 215 L CA -0.333 54.398 54.840 -0.182 0.000 1.166 215 L CB -0.182 41.777 42.059 -0.166 0.000 1.532 215 L HN 0.343 nan 8.230 nan 0.000 0.473 216 W N -0.416 120.886 121.300 0.003 0.000 2.518 216 W HA -0.034 4.627 4.660 0.001 0.000 0.273 216 W C 1.888 178.405 176.519 -0.004 0.000 1.247 216 W CA -0.042 57.302 57.345 -0.002 0.000 1.288 216 W CB -0.051 29.384 29.460 -0.041 0.000 1.107 216 W HN 0.317 nan 8.180 nan 0.000 0.586 217 D N 0.650 121.174 120.400 0.206 0.000 2.133 217 D HA -0.212 4.428 4.640 0.001 0.000 0.192 217 D C 0.870 177.220 176.300 0.084 0.000 1.001 217 D CA 1.596 55.667 54.000 0.117 0.000 0.844 217 D CB -0.686 40.158 40.800 0.074 0.000 0.944 217 D HN 0.340 nan 8.370 nan 0.000 0.447 218 N N -0.421 118.320 118.700 0.068 0.000 2.214 218 N HA 0.019 4.760 4.740 0.001 0.000 0.214 218 N C 1.051 176.616 175.510 0.093 0.000 1.132 218 N CA -0.065 53.019 53.050 0.057 0.000 0.856 218 N CB 0.708 39.210 38.487 0.025 0.000 1.020 218 N HN -0.005 nan 8.380 nan 0.000 0.509 219 E N 0.773 121.050 120.200 0.129 0.000 2.152 219 E HA -0.019 4.332 4.350 0.001 0.000 0.192 219 E C 1.505 178.236 176.600 0.218 0.000 0.983 219 E CA 0.572 57.092 56.400 0.201 0.000 0.818 219 E CB -0.015 29.823 29.700 0.231 0.000 0.758 219 E HN 0.246 nan 8.360 nan 0.000 0.467 220 L N 0.443 121.749 121.223 0.138 0.000 2.156 220 L HA -0.063 4.278 4.340 0.001 0.000 0.208 220 L C 1.796 178.680 176.870 0.023 0.000 1.095 220 L CA 1.622 56.499 54.840 0.061 0.000 0.770 220 L CB -0.362 41.700 42.059 0.006 0.000 0.914 220 L HN 0.087 nan 8.230 nan 0.000 0.439 221 Q N -2.121 117.712 119.800 0.055 0.000 2.167 221 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 221 Q C 1.912 177.962 176.000 0.083 0.000 0.970 221 Q CA 1.785 57.611 55.803 0.039 0.000 0.855 221 Q CB -0.409 28.358 28.738 0.048 0.000 0.911 221 Q HN 0.614 nan 8.270 nan 0.000 0.438 222 Y N 0.018 120.318 120.300 0.000 0.000 2.184 222 Y HA -0.171 4.379 4.550 0.001 0.000 0.290 222 Y C 1.957 177.869 175.900 0.020 0.000 1.129 222 Y CA 0.905 59.016 58.100 0.017 0.000 1.144 222 Y CB -0.368 38.119 38.460 0.045 0.000 0.995 222 Y HN -0.126 nan 8.280 nan 0.000 0.513 223 V N 0.675 120.572 119.914 -0.030 0.000 2.332 223 V HA -0.315 3.805 4.120 0.001 0.000 0.248 223 V C 2.120 178.060 176.094 -0.257 0.000 1.055 223 V CA 2.329 64.530 62.300 -0.165 0.000 1.038 223 V CB -0.624 31.142 31.823 -0.094 0.000 0.651 223 V HN 0.399 nan 8.190 nan 0.000 0.450 224 D N -0.820 119.457 120.400 -0.205 0.000 2.144 224 D HA -0.206 4.435 4.640 0.001 0.000 0.199 224 D C 2.147 178.345 176.300 -0.170 0.000 0.984 224 D CA 1.489 55.357 54.000 -0.219 0.000 0.834 224 D CB -0.116 40.574 40.800 -0.183 0.000 0.955 224 D HN 0.578 nan 8.370 nan 0.000 0.465 225 Q N 0.398 120.109 119.800 -0.149 0.000 1.993 225 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 225 Q C 2.443 178.342 176.000 -0.168 0.000 0.984 225 Q CA 0.956 56.684 55.803 -0.124 0.000 0.837 225 Q CB -0.117 28.571 28.738 -0.082 0.000 0.902 225 Q HN 0.259 nan 8.270 nan 0.000 0.423 226 L N 0.550 121.607 121.223 -0.277 0.000 2.131 226 L HA -0.173 4.167 4.340 0.001 0.000 0.210 226 L C 2.417 179.174 176.870 -0.188 0.000 1.092 226 L CA 0.689 55.386 54.840 -0.238 0.000 0.759 226 L CB -0.351 41.531 42.059 -0.296 0.000 0.903 226 L HN 0.366 nan 8.230 nan 0.000 0.435 227 L N -0.365 120.714 121.223 -0.239 0.000 2.376 227 L HA -0.146 4.195 4.340 0.001 0.000 0.219 227 L C 2.648 179.442 176.870 -0.126 0.000 1.133 227 L CA 0.765 55.451 54.840 -0.256 0.000 0.816 227 L CB -0.279 41.537 42.059 -0.406 0.000 0.933 227 L HN 0.233 nan 8.230 nan 0.000 0.449 228 K N 0.243 120.585 120.400 -0.097 0.000 2.167 228 K HA -0.117 4.204 4.320 0.001 0.000 0.203 228 K C 1.694 178.274 176.600 -0.034 0.000 1.052 228 K CA 0.948 57.208 56.287 -0.046 0.000 0.956 228 K CB 0.263 32.740 32.500 -0.039 0.000 0.735 228 K HN 0.395 nan 8.250 nan 0.000 0.451 229 E N -0.001 120.171 120.200 -0.047 0.000 2.072 229 E HA -0.113 4.238 4.350 0.001 0.000 0.190 229 E C 0.081 176.675 176.600 -0.010 0.000 0.982 229 E CA 0.727 57.111 56.400 -0.026 0.000 0.803 229 E CB 0.252 29.932 29.700 -0.033 0.000 0.755 229 E HN 0.075 nan 8.360 nan 0.000 0.453 230 D N -0.238 120.152 120.400 -0.017 0.000 2.337 230 D HA 0.001 4.642 4.640 0.001 0.000 0.238 230 D C 0.008 176.319 176.300 0.018 0.000 1.331 230 D CA -0.162 53.846 54.000 0.013 0.000 0.967 230 D CB 1.383 42.199 40.800 0.026 0.000 1.382 230 D HN -0.110 nan 8.370 nan 0.000 0.549 231 V N 4.345 124.287 119.914 0.046 0.000 3.026 231 V HA -0.076 4.045 4.120 0.001 0.000 0.265 231 V C 1.574 177.836 176.094 0.279 0.000 1.121 231 V CA 1.547 63.915 62.300 0.112 0.000 1.142 231 V CB -0.314 31.584 31.823 0.124 0.000 0.730 231 V HN 0.379 nan 8.190 nan 0.000 0.503 232 R N 0.508 121.115 120.500 0.179 0.000 2.356 232 R HA 0.145 4.486 4.340 0.001 0.000 0.234 232 R C 0.619 177.027 176.300 0.180 0.000 0.929 232 R CA -0.155 56.057 56.100 0.187 0.000 1.084 232 R CB -0.238 30.131 30.300 0.114 0.000 1.105 232 R HN 0.317 nan 8.270 nan 0.000 0.515 233 N N 1.654 120.444 118.700 0.150 0.000 2.605 233 N HA -0.040 4.701 4.740 0.001 0.000 0.258 233 N C 0.400 175.981 175.510 0.118 0.000 1.156 233 N CA 0.113 53.215 53.050 0.085 0.000 1.008 233 N CB 0.369 38.862 38.487 0.009 0.000 1.354 233 N HN 0.041 nan 8.380 nan 0.000 0.509 234 N N 1.146 119.934 118.700 0.146 0.000 2.258 234 N HA -0.134 4.607 4.740 0.001 0.000 0.187 234 N C 1.105 176.601 175.510 -0.023 0.000 1.012 234 N CA 1.307 54.441 53.050 0.140 0.000 0.870 234 N CB 0.247 38.775 38.487 0.069 0.000 0.977 234 N HN 0.333 nan 8.380 nan 0.000 0.434 235 S N -1.230 114.357 115.700 -0.189 0.000 2.402 235 S HA -0.044 4.427 4.470 0.001 0.000 0.229 235 S C 1.905 175.998 174.600 -0.844 0.000 1.021 235 S CA 0.873 58.725 58.200 -0.580 0.000 0.974 235 S CB -0.053 62.721 63.200 -0.710 0.000 0.800 235 S HN 0.189 nan 8.310 nan 0.000 0.484 236 V N -0.407 119.175 119.914 -0.553 0.000 2.488 236 V HA -0.075 4.046 4.120 0.001 0.000 0.246 236 V C 1.807 177.677 176.094 -0.372 0.000 1.046 236 V CA 1.075 63.058 62.300 -0.528 0.000 1.053 236 V CB -0.782 30.805 31.823 -0.392 0.000 0.679 236 V HN 0.552 nan 8.190 nan 0.000 0.458 237 W N 0.807 121.976 121.300 -0.218 0.000 2.358 237 W HA -0.172 4.489 4.660 0.001 0.000 0.303 237 W C 2.554 179.046 176.519 -0.045 0.000 1.208 237 W CA 1.779 59.023 57.345 -0.168 0.000 1.274 237 W CB -0.420 28.971 29.460 -0.115 0.000 1.138 237 W HN 0.304 nan 8.180 nan 0.000 0.515 238 N N 0.178 118.951 118.700 0.121 0.000 2.120 238 N HA -0.253 4.487 4.740 0.001 0.000 0.188 238 N C 1.732 177.302 175.510 0.101 0.000 1.024 238 N CA 1.735 54.841 53.050 0.094 0.000 0.852 238 N CB -0.372 38.073 38.487 -0.071 0.000 1.003 238 N HN 0.008 nan 8.380 nan 0.000 0.424 239 Q N 0.786 120.513 119.800 -0.122 0.000 2.124 239 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 239 Q C 2.051 178.186 176.000 0.225 0.000 0.977 239 Q CA 1.402 57.200 55.803 -0.008 0.000 0.850 239 Q CB -0.245 28.328 28.738 -0.276 0.000 0.901 239 Q HN 0.380 nan 8.270 nan 0.000 0.429 240 R N -1.214 119.359 120.500 0.122 0.000 2.115 240 R HA -0.187 4.154 4.340 0.001 0.000 0.230 240 R C 2.202 178.710 176.300 0.345 0.000 1.111 240 R CA 1.436 57.618 56.100 0.136 0.000 0.976 240 R CB -0.330 29.927 30.300 -0.071 0.000 0.870 240 R HN 0.458 nan 8.270 nan 0.000 0.445 241 H N -0.192 119.129 119.070 0.418 0.000 2.372 241 H HA -0.135 4.421 4.556 0.001 0.000 0.301 241 H C 1.692 177.262 175.328 0.403 0.000 1.065 241 H CA 1.626 57.989 56.048 0.526 0.000 1.364 241 H CB -0.299 29.745 29.762 0.470 0.000 1.406 241 H HN 0.235 nan 8.280 nan 0.000 0.521 242 F N 1.177 121.376 119.950 0.415 0.000 2.095 242 F HA -0.220 4.308 4.527 0.001 0.000 0.298 242 F C 2.310 178.305 175.800 0.326 0.000 1.104 242 F CA 1.670 59.875 58.000 0.343 0.000 1.232 242 F CB -0.760 38.399 39.000 0.265 0.000 0.987 242 F HN -0.047 nan 8.300 nan 0.000 0.475 243 V N 1.008 121.118 119.914 0.327 0.000 2.237 243 V HA -0.310 3.811 4.120 0.001 0.000 0.245 243 V C 2.476 178.521 176.094 -0.082 0.000 1.046 243 V CA 2.316 64.724 62.300 0.180 0.000 1.007 243 V CB -0.709 31.289 31.823 0.292 0.000 0.638 243 V HN 0.389 nan 8.190 nan 0.000 0.445 244 I N 1.167 121.688 120.570 -0.081 0.000 2.127 244 I HA -0.263 3.908 4.170 0.001 0.000 0.241 244 I C 2.672 178.559 176.117 -0.383 0.000 1.075 244 I CA 2.047 63.166 61.300 -0.301 0.000 1.334 244 I CB -0.572 37.131 38.000 -0.495 0.000 1.040 244 I HN 0.488 nan 8.210 nan 0.000 0.405 245 S N 0.206 115.758 115.700 -0.246 0.000 2.500 245 S HA -0.151 4.319 4.470 0.001 0.000 0.239 245 S C 1.395 175.861 174.600 -0.223 0.000 0.989 245 S CA 1.630 59.748 58.200 -0.137 0.000 0.951 245 S CB -0.632 62.643 63.200 0.124 0.000 0.759 245 S HN 0.495 nan 8.310 nan 0.000 0.523 246 N N 0.151 118.604 118.700 -0.410 0.000 2.220 246 N HA 0.140 4.881 4.740 0.001 0.000 0.195 246 N C 1.489 176.497 175.510 -0.837 0.000 1.123 246 N CA 0.801 53.450 53.050 -0.667 0.000 0.874 246 N CB 0.664 38.525 38.487 -1.044 0.000 0.995 246 N HN 0.699 nan 8.380 nan 0.000 0.498 247 T N -3.649 110.516 114.554 -0.649 0.000 3.234 247 T HA 0.012 4.363 4.350 0.001 0.000 0.235 247 T C 1.961 176.451 174.700 -0.350 0.000 0.971 247 T CA 1.117 62.891 62.100 -0.544 0.000 1.292 247 T CB -0.650 67.969 68.868 -0.416 0.000 0.994 247 T HN 0.074 nan 8.240 nan 0.000 0.412 248 T N -1.212 113.159 114.554 -0.305 0.000 3.034 248 T HA 0.521 4.872 4.350 0.001 0.000 0.248 248 T C 1.322 175.880 174.700 -0.236 0.000 1.040 248 T CA 0.756 62.711 62.100 -0.242 0.000 1.107 248 T CB -0.512 68.224 68.868 -0.219 0.000 0.932 248 T HN 1.425 nan 8.240 nan 0.000 0.474 249 G N 0.484 109.098 108.800 -0.310 0.000 2.756 249 G HA2 -0.129 3.832 3.960 0.001 0.000 0.678 249 G HA3 -0.129 3.832 3.960 0.001 0.000 0.678 249 G C -0.374 174.327 174.900 -0.331 0.000 1.349 249 G CA -0.267 44.687 45.100 -0.243 0.000 0.847 249 G HN 0.338 nan 8.290 nan 0.000 0.548 250 Y N 0.690 120.935 120.300 -0.092 0.000 2.555 250 Y HA 0.263 4.814 4.550 0.001 0.000 0.259 250 Y C 2.608 178.486 175.900 -0.036 0.000 1.179 250 Y CA 0.819 58.874 58.100 -0.074 0.000 1.230 250 Y CB 0.603 39.003 38.460 -0.099 0.000 1.146 250 Y HN 0.631 nan 8.280 nan 0.000 0.526 251 S N -1.618 114.128 115.700 0.077 0.000 2.414 251 S HA -0.114 4.357 4.470 0.001 0.000 0.227 251 S C 0.728 175.351 174.600 0.039 0.000 1.022 251 S CA 0.321 58.558 58.200 0.061 0.000 0.958 251 S CB -0.145 63.072 63.200 0.030 0.000 0.797 251 S HN 0.311 nan 8.310 nan 0.000 0.493 252 D N 1.998 122.399 120.400 0.001 0.000 2.389 252 D HA 0.106 4.747 4.640 0.001 0.000 0.263 252 D C 1.077 177.384 176.300 0.012 0.000 1.255 252 D CA 0.033 54.028 54.000 -0.009 0.000 0.914 252 D CB 0.381 41.154 40.800 -0.045 0.000 1.116 252 D HN 0.167 nan 8.370 nan 0.000 0.502 253 R N 2.865 123.381 120.500 0.027 0.000 2.140 253 R HA -0.267 4.073 4.340 0.001 0.000 0.250 253 R C 1.951 178.267 176.300 0.028 0.000 1.150 253 R CA 2.052 58.177 56.100 0.041 0.000 0.966 253 R CB -0.135 30.189 30.300 0.040 0.000 0.869 253 R HN 0.548 nan 8.270 nan 0.000 0.445 254 A N 0.100 122.927 122.820 0.010 0.000 1.898 254 A HA -0.099 4.222 4.320 0.001 0.000 0.216 254 A C 2.321 179.905 177.584 -0.001 0.000 1.181 254 A CA 1.406 53.444 52.037 0.003 0.000 0.620 254 A CB -0.394 18.601 19.000 -0.008 0.000 0.819 254 A HN 0.142 nan 8.150 nan 0.000 0.442 255 V N -0.120 119.784 119.914 -0.016 0.000 2.270 255 V HA -0.223 3.898 4.120 0.001 0.000 0.245 255 V C 2.466 178.574 176.094 0.022 0.000 1.043 255 V CA 1.874 64.153 62.300 -0.034 0.000 1.014 255 V CB -0.947 30.813 31.823 -0.104 0.000 0.645 255 V HN 0.569 nan 8.190 nan 0.000 0.447 256 L N 0.900 122.155 121.223 0.053 0.000 1.990 256 L HA -0.229 4.112 4.340 0.001 0.000 0.213 256 L C 2.515 179.419 176.870 0.057 0.000 1.072 256 L CA 2.735 57.635 54.840 0.099 0.000 0.755 256 L CB -0.945 41.162 42.059 0.080 0.000 0.889 256 L HN 0.538 nan 8.230 nan 0.000 0.432 257 E N -0.127 120.092 120.200 0.032 0.000 2.058 257 E HA -0.294 4.057 4.350 0.001 0.000 0.194 257 E C 2.464 179.088 176.600 0.040 0.000 0.997 257 E CA 1.908 58.320 56.400 0.020 0.000 0.801 257 E CB -0.503 29.208 29.700 0.020 0.000 0.746 257 E HN 0.477 nan 8.360 nan 0.000 0.450 258 R N 0.036 120.563 120.500 0.044 0.000 2.091 258 R HA -0.191 4.150 4.340 0.001 0.000 0.238 258 R C 1.989 178.361 176.300 0.119 0.000 1.136 258 R CA 1.771 57.905 56.100 0.056 0.000 0.959 258 R CB -0.201 30.111 30.300 0.020 0.000 0.856 258 R HN 0.200 nan 8.270 nan 0.000 0.437 259 E N 0.232 120.523 120.200 0.151 0.000 2.017 259 E HA -0.142 4.209 4.350 0.001 0.000 0.193 259 E C 2.132 178.902 176.600 0.283 0.000 0.997 259 E CA 1.356 57.928 56.400 0.288 0.000 0.804 259 E CB -0.522 29.405 29.700 0.379 0.000 0.757 259 E HN 0.190 nan 8.360 nan 0.000 0.448 260 V N 1.483 121.477 119.914 0.132 0.000 2.392 260 V HA -0.279 3.842 4.120 0.001 0.000 0.249 260 V C 2.542 178.640 176.094 0.007 0.000 1.059 260 V CA 1.907 64.222 62.300 0.026 0.000 1.051 260 V CB -0.510 31.265 31.823 -0.079 0.000 0.658 260 V HN 0.200 nan 8.190 nan 0.000 0.455 261 Q N -0.494 119.330 119.800 0.041 0.000 1.993 261 Q HA -0.241 4.100 4.340 0.001 0.000 0.202 261 Q C 2.115 178.138 176.000 0.038 0.000 0.984 261 Q CA 2.330 58.145 55.803 0.021 0.000 0.837 261 Q CB -0.712 28.052 28.738 0.043 0.000 0.902 261 Q HN 0.739 nan 8.270 nan 0.000 0.423 262 Y N 0.214 120.518 120.300 0.007 0.000 2.165 262 Y HA -0.227 4.324 4.550 0.001 0.000 0.286 262 Y C 1.998 177.922 175.900 0.041 0.000 1.155 262 Y CA 2.267 60.380 58.100 0.021 0.000 1.164 262 Y CB -0.512 37.974 38.460 0.044 0.000 0.978 262 Y HN 0.152 nan 8.280 nan 0.000 0.513 263 T N 1.006 115.557 114.554 -0.006 0.000 2.857 263 T HA -0.101 4.250 4.350 0.001 0.000 0.266 263 T C 2.000 176.504 174.700 -0.326 0.000 1.048 263 T CA 1.428 63.449 62.100 -0.131 0.000 1.139 263 T CB -0.440 68.498 68.868 0.116 0.000 0.874 263 T HN 0.321 nan 8.240 nan 0.000 0.455 264 L N 0.461 121.518 121.223 -0.276 0.000 2.201 264 L HA -0.066 4.275 4.340 0.001 0.000 0.212 264 L C 2.665 179.333 176.870 -0.337 0.000 1.105 264 L CA 1.050 55.678 54.840 -0.354 0.000 0.775 264 L CB -0.324 41.575 42.059 -0.267 0.000 0.913 264 L HN 0.205 nan 8.230 nan 0.000 0.440 265 E N -0.249 119.780 120.200 -0.286 0.000 2.015 265 E HA -0.202 4.149 4.350 0.001 0.000 0.191 265 E C 2.139 178.563 176.600 -0.295 0.000 0.991 265 E CA 1.287 57.530 56.400 -0.261 0.000 0.802 265 E CB -0.071 29.496 29.700 -0.222 0.000 0.759 265 E HN 0.185 nan 8.360 nan 0.000 0.447 266 M N -0.093 119.281 119.600 -0.376 0.000 2.346 266 M HA -0.120 4.361 4.480 0.001 0.000 0.263 266 M C 2.097 178.244 176.300 -0.255 0.000 1.064 266 M CA 1.283 56.417 55.300 -0.277 0.000 1.083 266 M CB -0.762 31.706 32.600 -0.221 0.000 1.399 266 M HN 0.182 nan 8.290 nan 0.000 0.435 267 I N -0.175 120.166 120.570 -0.383 0.000 2.339 267 I HA -0.184 3.987 4.170 0.001 0.000 0.245 267 I C 0.954 176.909 176.117 -0.270 0.000 1.096 267 I CA 0.769 61.810 61.300 -0.433 0.000 1.408 267 I CB -0.106 37.409 38.000 -0.808 0.000 1.092 267 I HN 0.196 nan 8.210 nan 0.000 0.423 268 K N 1.638 121.814 120.400 -0.372 0.000 3.216 268 K HA 0.164 4.485 4.320 0.001 0.000 0.277 268 K C 0.537 176.983 176.600 -0.257 0.000 1.246 268 K CA 0.136 56.087 56.287 -0.561 0.000 1.227 268 K CB 0.438 32.536 32.500 -0.671 0.000 1.487 268 K HN 0.336 nan 8.250 nan 0.000 0.341 269 L N -1.135 120.038 121.223 -0.084 0.000 1.978 269 L HA 0.084 4.425 4.340 0.001 0.000 0.210 269 L C -0.662 176.248 176.870 0.066 0.000 1.184 269 L CA 0.374 55.215 54.840 0.001 0.000 1.208 269 L CB 1.292 43.322 42.059 -0.050 0.000 2.497 269 L HN -0.059 nan 8.230 nan 0.000 0.519 270 V N 2.862 122.809 119.914 0.056 0.000 2.502 270 V HA 0.236 4.357 4.120 0.001 0.000 0.261 270 V C -1.533 174.656 176.094 0.159 0.000 0.996 270 V CA -0.572 61.797 62.300 0.115 0.000 1.095 270 V CB 0.630 32.506 31.823 0.088 0.000 1.325 270 V HN 0.139 nan 8.190 nan 0.000 0.574 271 P HA -0.214 nan 4.420 nan 0.000 0.219 271 P C 0.768 178.241 177.300 0.288 0.000 1.145 271 P CA 1.652 64.919 63.100 0.279 0.000 0.813 271 P CB 0.220 32.090 31.700 0.284 0.000 0.771 272 H N -2.277 116.986 119.070 0.321 0.000 2.549 272 H HA 0.149 4.706 4.556 0.001 0.000 0.279 272 H C 0.617 176.100 175.328 0.258 0.000 1.018 272 H CA -0.333 55.950 56.048 0.393 0.000 1.175 272 H CB -0.451 29.479 29.762 0.279 0.000 1.485 272 H HN 0.051 nan 8.280 nan 0.000 0.543 273 N N 1.341 120.168 118.700 0.213 0.000 2.401 273 N HA -0.064 4.677 4.740 0.001 0.000 0.255 273 N C 1.081 176.536 175.510 -0.092 0.000 1.110 273 N CA 0.155 53.243 53.050 0.064 0.000 0.949 273 N CB 0.777 39.295 38.487 0.053 0.000 1.110 273 N HN 0.358 nan 8.380 nan 0.000 0.490 274 E N 2.275 122.325 120.200 -0.250 0.000 2.150 274 E HA -0.145 4.205 4.350 0.001 0.000 0.193 274 E C 0.918 177.361 176.600 -0.262 0.000 0.985 274 E CA 0.823 56.957 56.400 -0.443 0.000 0.814 274 E CB 0.211 29.674 29.700 -0.394 0.000 0.752 274 E HN 0.678 nan 8.360 nan 0.000 0.466 275 S N 0.595 116.133 115.700 -0.270 0.000 2.359 275 S HA -0.225 4.246 4.470 0.001 0.000 0.224 275 S C 2.081 176.188 174.600 -0.822 0.000 1.035 275 S CA 1.188 59.123 58.200 -0.442 0.000 1.018 275 S CB -0.355 62.609 63.200 -0.392 0.000 0.876 275 S HN 0.495 nan 8.310 nan 0.000 0.448 276 A N 0.207 122.432 122.820 -0.991 0.000 1.940 276 A HA -0.144 4.177 4.320 0.001 0.000 0.219 276 A C 1.852 179.042 177.584 -0.657 0.000 1.176 276 A CA 1.376 52.709 52.037 -1.174 0.000 0.631 276 A CB -0.967 17.546 19.000 -0.812 0.000 0.814 276 A HN 0.689 nan 8.150 nan 0.000 0.446 277 W N 0.271 121.340 121.300 -0.385 0.000 2.409 277 W HA -0.089 4.572 4.660 0.001 0.000 0.299 277 W C 1.968 178.441 176.519 -0.077 0.000 1.203 277 W CA 1.055 58.294 57.345 -0.177 0.000 1.298 277 W CB -0.165 29.176 29.460 -0.199 0.000 1.127 277 W HN 0.323 nan 8.180 nan 0.000 0.528 278 N N -1.050 117.691 118.700 0.067 0.000 2.396 278 N HA -0.183 4.558 4.740 0.001 0.000 0.180 278 N C 1.185 176.700 175.510 0.008 0.000 1.028 278 N CA 1.111 54.180 53.050 0.031 0.000 0.893 278 N CB -0.841 37.629 38.487 -0.029 0.000 0.967 278 N HN 0.255 nan 8.380 nan 0.000 0.440 279 Y N 1.150 121.330 120.300 -0.199 0.000 2.176 279 Y HA 0.004 4.555 4.550 0.001 0.000 0.291 279 Y C 2.193 178.054 175.900 -0.065 0.000 1.122 279 Y CA 0.764 58.782 58.100 -0.136 0.000 1.128 279 Y CB -0.534 37.756 38.460 -0.282 0.000 1.005 279 Y HN -0.030 nan 8.280 nan 0.000 0.509 280 L N 1.259 122.458 121.223 -0.039 0.000 2.079 280 L HA -0.198 4.142 4.340 0.001 0.000 0.210 280 L C 2.385 179.295 176.870 0.067 0.000 1.081 280 L CA 2.425 57.235 54.840 -0.051 0.000 0.752 280 L CB -0.771 41.216 42.059 -0.121 0.000 0.896 280 L HN 0.294 nan 8.230 nan 0.000 0.433 281 K N -0.849 119.681 120.400 0.216 0.000 2.057 281 K HA -0.073 4.247 4.320 0.001 0.000 0.206 281 K C 2.025 178.589 176.600 -0.060 0.000 1.050 281 K CA 1.299 57.660 56.287 0.123 0.000 0.935 281 K CB -0.639 31.865 32.500 0.006 0.000 0.715 281 K HN 0.433 nan 8.250 nan 0.000 0.439 282 G N 1.978 110.710 108.800 -0.112 0.000 2.418 282 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 282 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 282 G C 1.526 176.280 174.900 -0.245 0.000 1.158 282 G CA 1.140 46.142 45.100 -0.163 0.000 0.771 282 G HN 0.543 nan 8.290 nan 0.000 0.545 283 I N -2.338 117.973 120.570 -0.431 0.000 2.761 283 I HA 0.203 4.373 4.170 0.001 0.000 0.261 283 I C 2.180 178.111 176.117 -0.309 0.000 1.198 283 I CA 0.786 61.730 61.300 -0.594 0.000 1.482 283 I CB -0.093 37.363 38.000 -0.906 0.000 1.100 283 I HN 0.091 nan 8.210 nan 0.000 0.445 284 L N 0.978 122.100 121.223 -0.168 0.000 2.362 284 L HA 0.025 4.366 4.340 0.001 0.000 0.204 284 L C 2.728 179.631 176.870 0.055 0.000 1.060 284 L CA 0.665 55.476 54.840 -0.049 0.000 0.827 284 L CB -0.571 41.462 42.059 -0.044 0.000 1.027 284 L HN 0.305 nan 8.230 nan 0.000 0.474 285 Q N 0.278 120.077 119.800 -0.002 0.000 2.522 285 Q HA -0.234 4.107 4.340 0.001 0.000 0.216 285 Q C 0.068 176.073 176.000 0.007 0.000 0.986 285 Q CA 1.452 57.251 55.803 -0.008 0.000 0.901 285 Q CB -0.431 28.266 28.738 -0.068 0.000 0.954 285 Q HN 0.295 nan 8.270 nan 0.000 0.502 286 D N 0.039 120.443 120.400 0.006 0.000 2.970 286 D HA 0.204 4.844 4.640 0.001 0.000 0.282 286 D C 0.013 176.344 176.300 0.051 0.000 1.291 286 D CA -0.265 53.744 54.000 0.016 0.000 0.967 286 D CB 0.239 41.038 40.800 -0.001 0.000 1.017 286 D HN 0.144 nan 8.370 nan 0.000 0.512 287 R N 1.034 121.577 120.500 0.072 0.000 2.203 287 R HA 0.087 4.428 4.340 0.001 0.000 0.048 287 R C -0.415 175.918 176.300 0.055 0.000 0.590 287 R CA 0.696 56.844 56.100 0.080 0.000 1.582 287 R CB -0.355 30.035 30.300 0.150 0.000 0.920 287 R HN 0.331 nan 8.270 nan 0.000 0.539 288 G N 2.437 111.288 108.800 0.086 0.000 3.445 288 G HA2 -0.128 3.833 3.960 0.001 0.000 0.686 288 G HA3 -0.128 3.833 3.960 0.001 0.000 0.686 288 G C 0.076 175.062 174.900 0.143 0.000 1.113 288 G CA -0.197 44.938 45.100 0.058 0.000 0.974 288 G HN -0.006 nan 8.290 nan 0.000 0.492 289 L N 2.551 123.873 121.223 0.166 0.000 2.141 289 L HA 0.012 4.352 4.340 0.001 0.000 0.209 289 L C 3.065 180.077 176.870 0.237 0.000 1.094 289 L CA 2.802 57.811 54.840 0.282 0.000 0.763 289 L CB -0.854 41.309 42.059 0.173 0.000 0.908 289 L HN 1.194 nan 8.230 nan 0.000 0.437 290 S N -1.344 114.418 115.700 0.104 0.000 2.555 290 S HA -0.092 4.379 4.470 0.001 0.000 0.230 290 S C 1.771 176.348 174.600 -0.038 0.000 0.978 290 S CA 0.280 58.515 58.200 0.058 0.000 0.934 290 S CB -0.382 62.846 63.200 0.047 0.000 0.766 290 S HN 0.424 nan 8.310 nan 0.000 0.533 291 R N -0.103 120.280 120.500 -0.194 0.000 2.334 291 R HA 0.208 4.549 4.340 0.001 0.000 0.220 291 R C -0.746 175.162 176.300 -0.653 0.000 0.917 291 R CA 0.173 56.022 56.100 -0.420 0.000 1.073 291 R CB 0.014 29.991 30.300 -0.538 0.000 1.056 291 R HN 0.544 nan 8.270 nan 0.000 0.506 292 Y N 0.600 120.927 120.300 0.046 0.000 2.805 292 Y HA 0.223 4.773 4.550 0.001 0.000 0.339 292 Y C -1.548 174.381 175.900 0.049 0.000 1.012 292 Y CA -2.376 55.751 58.100 0.046 0.000 1.262 292 Y CB 1.251 39.743 38.460 0.054 0.000 1.100 292 Y HN -0.049 nan 8.280 nan 0.000 0.559 293 P HA -0.194 nan 4.420 nan 0.000 0.214 293 P C 0.386 177.747 177.300 0.101 0.000 1.163 293 P CA 1.717 64.874 63.100 0.096 0.000 0.883 293 P CB 0.486 32.224 31.700 0.062 0.000 0.788 294 N N -0.325 118.436 118.700 0.101 0.000 2.205 294 N HA -0.147 4.594 4.740 0.001 0.000 0.186 294 N C 1.805 177.353 175.510 0.063 0.000 1.015 294 N CA 0.524 53.618 53.050 0.072 0.000 0.862 294 N CB -0.910 37.614 38.487 0.062 0.000 0.986 294 N HN 0.011 nan 8.380 nan 0.000 0.429 295 L N 0.784 122.062 121.223 0.093 0.000 1.957 295 L HA -0.199 4.142 4.340 0.001 0.000 0.228 295 L C 2.038 178.934 176.870 0.043 0.000 1.086 295 L CA 1.514 56.392 54.840 0.064 0.000 0.796 295 L CB -1.101 41.047 42.059 0.149 0.000 0.900 295 L HN 0.221 nan 8.230 nan 0.000 0.439 296 L N -0.051 121.219 121.223 0.079 0.000 2.103 296 L HA -0.301 4.040 4.340 0.001 0.000 0.215 296 L C 2.222 179.120 176.870 0.046 0.000 1.080 296 L CA 1.925 56.800 54.840 0.059 0.000 0.764 296 L CB -1.040 41.075 42.059 0.093 0.000 0.890 296 L HN 0.466 nan 8.230 nan 0.000 0.435 297 N N -0.445 118.284 118.700 0.049 0.000 2.047 297 N HA -0.172 4.569 4.740 0.001 0.000 0.193 297 N C 1.692 177.215 175.510 0.022 0.000 1.055 297 N CA 1.755 54.829 53.050 0.040 0.000 0.847 297 N CB -0.602 37.909 38.487 0.039 0.000 1.038 297 N HN 0.507 nan 8.380 nan 0.000 0.427 298 Q N 0.910 120.714 119.800 0.005 0.000 2.156 298 Q HA -0.153 4.188 4.340 0.001 0.000 0.211 298 Q C 2.267 178.257 176.000 -0.017 0.000 0.995 298 Q CA 1.111 56.905 55.803 -0.015 0.000 0.877 298 Q CB -0.715 27.995 28.738 -0.046 0.000 0.920 298 Q HN 0.442 nan 8.270 nan 0.000 0.416 299 L N -0.106 121.101 121.223 -0.027 0.000 2.093 299 L HA -0.152 4.189 4.340 0.001 0.000 0.208 299 L C 2.336 179.225 176.870 0.032 0.000 1.085 299 L CA 0.518 55.355 54.840 -0.006 0.000 0.755 299 L CB -0.430 41.607 42.059 -0.038 0.000 0.904 299 L HN 0.195 nan 8.230 nan 0.000 0.435 300 L N 0.006 121.246 121.223 0.028 0.000 2.201 300 L HA -0.182 4.159 4.340 0.001 0.000 0.212 300 L C 1.991 178.887 176.870 0.044 0.000 1.105 300 L CA 1.614 56.478 54.840 0.040 0.000 0.775 300 L CB -0.812 41.278 42.059 0.051 0.000 0.913 300 L HN 0.197 nan 8.230 nan 0.000 0.440 301 D N -0.877 119.548 120.400 0.042 0.000 2.178 301 D HA -0.111 4.530 4.640 0.001 0.000 0.202 301 D C 2.137 178.482 176.300 0.076 0.000 0.974 301 D CA 0.950 54.979 54.000 0.049 0.000 0.841 301 D CB -0.018 40.806 40.800 0.040 0.000 0.953 301 D HN 0.292 nan 8.370 nan 0.000 0.478 302 L N 0.762 122.043 121.223 0.097 0.000 2.610 302 L HA -0.044 4.297 4.340 0.001 0.000 0.232 302 L C 2.192 179.133 176.870 0.119 0.000 1.149 302 L CA 0.196 55.138 54.840 0.169 0.000 0.872 302 L CB -0.234 41.940 42.059 0.192 0.000 0.992 302 L HN -0.042 nan 8.230 nan 0.000 0.447 303 Q N 0.953 120.793 119.800 0.068 0.000 2.096 303 Q HA -0.186 4.155 4.340 0.001 0.000 0.208 303 Q C -0.257 175.755 176.000 0.020 0.000 0.993 303 Q CA 2.068 57.892 55.803 0.034 0.000 0.862 303 Q CB -0.988 27.765 28.738 0.024 0.000 0.915 303 Q HN 0.486 nan 8.270 nan 0.000 0.416 304 P HA 0.184 nan 4.420 nan 0.000 0.260 304 P C 0.827 178.102 177.300 -0.042 0.000 1.222 304 P CA 0.536 63.631 63.100 -0.007 0.000 0.843 304 P CB 0.588 32.285 31.700 -0.006 0.000 1.159 305 S N -1.089 114.575 115.700 -0.060 0.000 2.492 305 S HA 0.083 4.554 4.470 0.001 0.000 0.218 305 S C 0.719 174.955 174.600 -0.607 0.000 1.016 305 S CA 0.356 58.400 58.200 -0.260 0.000 0.916 305 S CB -0.301 62.788 63.200 -0.186 0.000 0.791 305 S HN 0.314 nan 8.310 nan 0.000 0.513 306 H N -0.111 118.990 119.070 0.051 0.000 3.074 306 H HA 0.296 4.853 4.556 0.001 0.000 0.227 306 H C -0.716 174.646 175.328 0.056 0.000 1.365 306 H CA -0.237 55.853 56.048 0.070 0.000 1.078 306 H CB 0.114 29.921 29.762 0.075 0.000 2.347 306 H HN 0.082 nan 8.280 nan 0.000 0.567 307 S N 1.821 117.567 115.700 0.076 0.000 2.565 307 S HA 0.517 4.988 4.470 0.001 0.000 0.274 307 S C 0.269 174.800 174.600 -0.115 0.000 1.309 307 S CA -0.216 57.981 58.200 -0.004 0.000 1.043 307 S CB 0.654 63.849 63.200 -0.008 0.000 0.939 307 S HN 0.598 nan 8.310 nan 0.000 0.504 308 S N 3.669 119.218 115.700 -0.252 0.000 2.615 308 S HA 0.534 5.005 4.470 0.001 0.000 0.269 308 S C -2.767 171.572 174.600 -0.436 0.000 1.161 308 S CA -1.079 56.870 58.200 -0.418 0.000 0.817 308 S CB 1.440 64.161 63.200 -0.799 0.000 1.131 308 S HN 0.459 nan 8.310 nan 0.000 0.467 309 P HA -0.002 nan 4.420 nan 0.000 0.239 309 P C 0.398 177.387 177.300 -0.519 0.000 1.184 309 P CA 0.844 63.664 63.100 -0.467 0.000 0.760 309 P CB -0.445 31.019 31.700 -0.392 0.000 0.884 310 Y N -0.951 119.088 120.300 -0.434 0.000 2.365 310 Y HA -0.030 4.521 4.550 0.001 0.000 0.293 310 Y C 2.456 177.768 175.900 -0.980 0.000 1.119 310 Y CA -0.212 57.436 58.100 -0.753 0.000 1.203 310 Y CB -0.692 36.981 38.460 -1.312 0.000 1.026 310 Y HN -0.121 nan 8.280 nan 0.000 0.549 311 L N 0.600 121.394 121.223 -0.715 0.000 2.005 311 L HA -0.152 4.189 4.340 0.001 0.000 0.207 311 L C 2.019 178.749 176.870 -0.234 0.000 1.072 311 L CA 1.638 56.185 54.840 -0.489 0.000 0.744 311 L CB -0.715 41.225 42.059 -0.198 0.000 0.895 311 L HN 0.189 nan 8.230 nan 0.000 0.433 312 I N -0.397 120.036 120.570 -0.228 0.000 2.208 312 I HA -0.307 3.864 4.170 0.001 0.000 0.245 312 I C 2.517 178.537 176.117 -0.162 0.000 1.097 312 I CA 1.273 62.461 61.300 -0.187 0.000 1.363 312 I CB -0.739 37.115 38.000 -0.243 0.000 1.051 312 I HN 0.344 nan 8.210 nan 0.000 0.413 313 A N 0.210 122.954 122.820 -0.127 0.000 1.968 313 A HA -0.182 4.139 4.320 0.001 0.000 0.217 313 A C 2.224 179.867 177.584 0.098 0.000 1.169 313 A CA 1.056 53.135 52.037 0.069 0.000 0.638 313 A CB -0.812 18.363 19.000 0.291 0.000 0.812 313 A HN 0.423 nan 8.150 nan 0.000 0.446 314 F N 0.438 120.330 119.950 -0.096 0.000 2.146 314 F HA -0.080 4.448 4.527 0.001 0.000 0.298 314 F C 1.965 177.719 175.800 -0.077 0.000 1.096 314 F CA 1.435 59.421 58.000 -0.023 0.000 1.275 314 F CB -0.071 38.956 39.000 0.046 0.000 1.008 314 F HN 0.126 nan 8.300 nan 0.000 0.480 315 L N -0.635 120.648 121.223 0.100 0.000 2.012 315 L HA -0.244 4.096 4.340 0.001 0.000 0.210 315 L C 2.264 178.928 176.870 -0.343 0.000 1.073 315 L CA 0.994 55.702 54.840 -0.220 0.000 0.748 315 L CB -1.021 40.866 42.059 -0.287 0.000 0.891 315 L HN -0.024 nan 8.230 nan 0.000 0.431 316 V N -0.346 119.507 119.914 -0.102 0.000 2.568 316 V HA -0.273 3.847 4.120 0.001 0.000 0.253 316 V C 1.924 178.050 176.094 0.053 0.000 1.072 316 V CA 1.696 64.022 62.300 0.043 0.000 1.084 316 V CB -0.596 31.274 31.823 0.078 0.000 0.676 316 V HN 0.445 nan 8.190 nan 0.000 0.469 317 D N -0.378 120.008 120.400 -0.024 0.000 2.213 317 D HA 0.049 4.690 4.640 0.001 0.000 0.205 317 D C 2.105 178.365 176.300 -0.067 0.000 0.961 317 D CA 0.797 54.756 54.000 -0.069 0.000 0.853 317 D CB 0.160 40.814 40.800 -0.244 0.000 0.967 317 D HN 0.379 nan 8.370 nan 0.000 0.496 318 I N 0.159 120.682 120.570 -0.078 0.000 2.162 318 I HA -0.270 3.901 4.170 0.001 0.000 0.238 318 I C 2.216 178.376 176.117 0.072 0.000 1.076 318 I CA 0.885 62.183 61.300 -0.004 0.000 1.353 318 I CB -0.460 37.529 38.000 -0.018 0.000 1.063 318 I HN 0.027 nan 8.210 nan 0.000 0.408 319 Y N 1.268 121.607 120.300 0.064 0.000 2.132 319 Y HA -0.364 4.186 4.550 0.001 0.000 0.280 319 Y C 2.644 178.559 175.900 0.025 0.000 1.193 319 Y CA 1.271 59.395 58.100 0.039 0.000 1.157 319 Y CB -0.440 38.037 38.460 0.028 0.000 0.966 319 Y HN 0.271 nan 8.280 nan 0.000 0.511 320 E N -0.172 120.133 120.200 0.175 0.000 2.097 320 E HA -0.268 4.083 4.350 0.001 0.000 0.196 320 E C 1.582 178.225 176.600 0.072 0.000 1.000 320 E CA 1.648 58.106 56.400 0.098 0.000 0.804 320 E CB -0.172 29.569 29.700 0.068 0.000 0.740 320 E HN 0.390 nan 8.360 nan 0.000 0.454 321 D N -0.481 119.961 120.400 0.070 0.000 2.289 321 D HA -0.012 4.629 4.640 0.001 0.000 0.207 321 D C 1.546 177.883 176.300 0.060 0.000 0.966 321 D CA 0.634 54.666 54.000 0.053 0.000 0.868 321 D CB 0.199 41.026 40.800 0.044 0.000 0.943 321 D HN 0.086 nan 8.370 nan 0.000 0.514 322 M N -0.565 119.091 119.600 0.094 0.000 2.595 322 M HA 0.015 4.496 4.480 0.001 0.000 0.248 322 M C 0.814 177.150 176.300 0.060 0.000 1.119 322 M CA 0.205 55.557 55.300 0.087 0.000 1.079 322 M CB 0.479 33.161 32.600 0.137 0.000 1.472 322 M HN 0.078 nan 8.290 nan 0.000 0.501 323 L N -0.134 121.123 121.223 0.057 0.000 2.286 323 L HA 0.060 4.401 4.340 0.001 0.000 0.203 323 L C 2.055 178.936 176.870 0.019 0.000 1.068 323 L CA 1.499 56.357 54.840 0.031 0.000 0.811 323 L CB -0.590 41.486 42.059 0.030 0.000 0.989 323 L HN 0.175 nan 8.230 nan 0.000 0.467 324 E N -0.125 120.089 120.200 0.023 0.000 2.118 324 E HA -0.219 4.132 4.350 0.001 0.000 0.195 324 E C 1.319 177.925 176.600 0.010 0.000 0.992 324 E CA 1.500 57.908 56.400 0.014 0.000 0.804 324 E CB -0.196 29.513 29.700 0.015 0.000 0.741 324 E HN 0.574 nan 8.360 nan 0.000 0.458 325 N N 0.294 119.001 118.700 0.013 0.000 2.398 325 N HA -0.029 4.712 4.740 0.001 0.000 0.188 325 N C -0.773 174.740 175.510 0.006 0.000 1.122 325 N CA -0.258 52.796 53.050 0.007 0.000 0.866 325 N CB 0.380 38.870 38.487 0.005 0.000 0.970 325 N HN -0.062 nan 8.380 nan 0.000 0.462 326 Q N 0.023 119.828 119.800 0.008 0.000 3.135 326 Q HA -0.172 4.169 4.340 0.001 0.000 0.048 326 Q C -1.405 174.599 176.000 0.006 0.000 1.656 326 Q CA 0.407 56.213 55.803 0.004 0.000 0.292 326 Q CB -1.121 27.617 28.738 -0.000 0.000 0.586 326 Q HN 0.415 nan 8.270 nan 0.000 0.322 327 C N 3.216 122.519 119.300 0.005 0.000 2.985 327 C HA 0.603 5.064 4.460 0.001 0.000 0.314 327 C C -0.493 174.496 174.990 -0.001 0.000 1.215 327 C CA -0.783 58.239 59.018 0.007 0.000 1.414 327 C CB 1.774 29.525 27.740 0.020 0.000 1.842 327 C HN 0.856 nan 8.230 nan 0.000 0.477 328 D N 2.703 123.103 120.400 -0.001 0.000 2.423 328 D HA 0.149 4.789 4.640 0.001 0.000 0.238 328 D C 0.744 177.037 176.300 -0.012 0.000 1.142 328 D CA 1.470 55.466 54.000 -0.006 0.000 0.884 328 D CB 0.443 41.241 40.800 -0.003 0.000 1.199 328 D HN 0.751 nan 8.370 nan 0.000 0.438 329 N N 1.259 119.947 118.700 -0.020 0.000 2.948 329 N HA -0.269 4.472 4.740 0.001 0.000 0.239 329 N C 1.132 176.614 175.510 -0.047 0.000 0.954 329 N CA 1.081 54.112 53.050 -0.031 0.000 0.941 329 N CB -1.087 37.383 38.487 -0.029 0.000 1.101 329 N HN 0.631 nan 8.380 nan 0.000 0.579 330 K N 1.177 121.555 120.400 -0.037 0.000 2.173 330 K HA -0.206 4.115 4.320 0.001 0.000 0.207 330 K C 1.646 178.210 176.600 -0.061 0.000 1.046 330 K CA 2.038 58.298 56.287 -0.044 0.000 0.929 330 K CB -0.118 32.366 32.500 -0.027 0.000 0.720 330 K HN 0.142 nan 8.250 nan 0.000 0.453 331 E N 1.356 121.524 120.200 -0.053 0.000 2.051 331 E HA -0.209 4.142 4.350 0.001 0.000 0.192 331 E C 1.665 178.219 176.600 -0.077 0.000 0.991 331 E CA 1.880 58.246 56.400 -0.056 0.000 0.799 331 E CB -0.571 29.104 29.700 -0.043 0.000 0.748 331 E HN 0.536 nan 8.360 nan 0.000 0.449 332 D N -0.550 119.800 120.400 -0.082 0.000 2.117 332 D HA -0.086 4.555 4.640 0.001 0.000 0.198 332 D C 2.060 178.256 176.300 -0.173 0.000 0.982 332 D CA 1.218 55.156 54.000 -0.104 0.000 0.828 332 D CB -0.201 40.547 40.800 -0.087 0.000 0.967 332 D HN 0.270 nan 8.370 nan 0.000 0.464 333 I N 0.016 120.466 120.570 -0.199 0.000 2.151 333 I HA -0.268 3.903 4.170 0.001 0.000 0.243 333 I C 2.305 178.222 176.117 -0.332 0.000 1.080 333 I CA 0.741 61.831 61.300 -0.351 0.000 1.339 333 I CB -0.274 37.585 38.000 -0.236 0.000 1.039 333 I HN 0.184 nan 8.210 nan 0.000 0.409 334 L N 1.033 122.151 121.223 -0.176 0.000 2.131 334 L HA -0.199 4.142 4.340 0.001 0.000 0.210 334 L C 2.074 178.875 176.870 -0.116 0.000 1.092 334 L CA 1.844 56.614 54.840 -0.118 0.000 0.759 334 L CB -0.878 41.136 42.059 -0.074 0.000 0.903 334 L HN 0.239 nan 8.230 nan 0.000 0.435 335 N N -0.082 118.543 118.700 -0.124 0.000 2.135 335 N HA -0.183 4.557 4.740 0.001 0.000 0.186 335 N C 1.814 177.256 175.510 -0.113 0.000 1.027 335 N CA 1.240 54.230 53.050 -0.099 0.000 0.849 335 N CB -0.314 38.122 38.487 -0.085 0.000 1.002 335 N HN 0.236 nan 8.380 nan 0.000 0.425 336 K N 1.731 122.025 120.400 -0.175 0.000 2.032 336 K HA 0.020 4.341 4.320 0.001 0.000 0.209 336 K C 1.782 178.325 176.600 -0.095 0.000 1.048 336 K CA 1.572 57.758 56.287 -0.168 0.000 0.927 336 K CB -0.769 31.543 32.500 -0.314 0.000 0.712 336 K HN 0.103 nan 8.250 nan 0.000 0.441 337 A N 0.441 123.176 122.820 -0.141 0.000 1.933 337 A HA -0.071 4.250 4.320 0.001 0.000 0.218 337 A C 2.254 179.848 177.584 0.017 0.000 1.175 337 A CA 1.652 53.730 52.037 0.069 0.000 0.628 337 A CB -0.610 18.446 19.000 0.093 0.000 0.814 337 A HN 0.338 nan 8.150 nan 0.000 0.444 338 L N -0.818 120.386 121.223 -0.031 0.000 2.240 338 L HA -0.089 4.252 4.340 0.001 0.000 0.211 338 L C 2.586 179.428 176.870 -0.047 0.000 1.106 338 L CA 1.248 56.067 54.840 -0.035 0.000 0.793 338 L CB -0.310 41.724 42.059 -0.042 0.000 0.927 338 L HN 0.565 nan 8.230 nan 0.000 0.446 339 E N 1.007 121.177 120.200 -0.050 0.000 2.072 339 E HA -0.181 4.170 4.350 0.001 0.000 0.190 339 E C 2.273 178.828 176.600 -0.076 0.000 0.982 339 E CA 0.998 57.365 56.400 -0.055 0.000 0.803 339 E CB 0.046 29.717 29.700 -0.047 0.000 0.755 339 E HN 0.498 nan 8.360 nan 0.000 0.453 340 L N 0.446 121.627 121.223 -0.071 0.000 2.083 340 L HA -0.203 4.138 4.340 0.001 0.000 0.209 340 L C 2.857 179.578 176.870 -0.247 0.000 1.083 340 L CA 0.927 55.690 54.840 -0.129 0.000 0.752 340 L CB -0.463 41.556 42.059 -0.067 0.000 0.899 340 L HN 0.317 nan 8.230 nan 0.000 0.433 341 C N -0.345 118.840 119.300 -0.191 0.000 2.422 341 C HA -0.108 4.353 4.460 0.001 0.000 0.279 341 C C 2.738 177.625 174.990 -0.172 0.000 1.305 341 C CA 0.533 59.421 59.018 -0.216 0.000 1.757 341 C CB -0.591 27.129 27.740 -0.033 0.000 1.962 341 C HN 0.468 nan 8.230 nan 0.000 0.499 342 E N 0.598 120.729 120.200 -0.114 0.000 2.158 342 E HA 0.031 4.382 4.350 0.001 0.000 0.191 342 E C 1.959 178.497 176.600 -0.102 0.000 0.982 342 E CA 0.783 57.138 56.400 -0.075 0.000 0.823 342 E CB -0.283 29.387 29.700 -0.049 0.000 0.766 342 E HN 0.614 nan 8.360 nan 0.000 0.468 343 I N 0.414 120.898 120.570 -0.142 0.000 2.163 343 I HA -0.264 3.907 4.170 0.001 0.000 0.240 343 I C 2.336 178.337 176.117 -0.193 0.000 1.081 343 I CA 0.827 62.042 61.300 -0.142 0.000 1.353 343 I CB -0.277 37.635 38.000 -0.146 0.000 1.054 343 I HN 0.053 nan 8.210 nan 0.000 0.407 344 L N 0.577 121.591 121.223 -0.349 0.000 2.012 344 L HA -0.225 4.116 4.340 0.001 0.000 0.210 344 L C 2.839 179.556 176.870 -0.255 0.000 1.073 344 L CA 1.531 56.074 54.840 -0.495 0.000 0.748 344 L CB -0.725 40.583 42.059 -1.252 0.000 0.891 344 L HN 0.261 nan 8.230 nan 0.000 0.431 345 A N -0.240 122.481 122.820 -0.165 0.000 1.930 345 A HA -0.183 4.138 4.320 0.001 0.000 0.217 345 A C 2.293 179.908 177.584 0.052 0.000 1.175 345 A CA 1.659 53.745 52.037 0.082 0.000 0.627 345 A CB -0.190 18.886 19.000 0.127 0.000 0.815 345 A HN 0.352 nan 8.150 nan 0.000 0.443 346 K N -1.675 118.722 120.400 -0.006 0.000 2.244 346 K HA 0.083 4.404 4.320 0.001 0.000 0.200 346 K C 1.976 178.569 176.600 -0.012 0.000 1.052 346 K CA 1.091 57.377 56.287 -0.002 0.000 0.980 346 K CB 0.256 32.748 32.500 -0.013 0.000 0.838 346 K HN 0.650 nan 8.250 nan 0.000 0.481 347 E N 0.466 120.644 120.200 -0.036 0.000 2.476 347 E HA -0.005 4.346 4.350 0.001 0.000 0.193 347 E C 1.612 178.185 176.600 -0.046 0.000 0.966 347 E CA 0.112 56.490 56.400 -0.037 0.000 1.114 347 E CB 0.313 29.986 29.700 -0.045 0.000 1.151 347 E HN -0.165 nan 8.360 nan 0.000 0.487 348 K N 0.605 120.955 120.400 -0.083 0.000 2.147 348 K HA -0.111 4.210 4.320 0.001 0.000 0.205 348 K C -0.220 176.333 176.600 -0.078 0.000 1.049 348 K CA 1.665 57.891 56.287 -0.101 0.000 0.936 348 K CB 0.185 32.587 32.500 -0.163 0.000 0.722 348 K HN 0.077 nan 8.250 nan 0.000 0.446 349 D N -1.639 118.741 120.400 -0.034 0.000 3.449 349 D HA -0.001 4.640 4.640 0.001 0.000 0.262 349 D C 0.158 176.561 176.300 0.172 0.000 1.343 349 D CA 0.086 54.128 54.000 0.070 0.000 0.787 349 D CB -0.065 40.821 40.800 0.144 0.000 1.412 349 D HN 0.061 nan 8.370 nan 0.000 0.652 350 T N -1.152 113.464 114.554 0.103 0.000 3.051 350 T HA -0.118 4.233 4.350 0.001 0.000 0.269 350 T C 1.860 176.627 174.700 0.113 0.000 1.127 350 T CA 0.492 62.661 62.100 0.115 0.000 1.107 350 T CB -0.254 68.653 68.868 0.064 0.000 0.898 350 T HN 0.290 nan 8.240 nan 0.000 0.517 351 I N 2.406 123.034 120.570 0.098 0.000 2.361 351 I HA 0.000 4.171 4.170 0.001 0.000 0.251 351 I C 1.433 177.592 176.117 0.069 0.000 1.133 351 I CA 0.785 62.124 61.300 0.066 0.000 1.413 351 I CB -0.174 37.853 38.000 0.045 0.000 1.073 351 I HN 0.363 nan 8.210 nan 0.000 0.424 352 R N 1.109 121.676 120.500 0.113 0.000 3.301 352 R HA 0.212 4.553 4.340 0.001 0.000 0.286 352 R C 0.751 177.181 176.300 0.215 0.000 1.386 352 R CA -0.285 55.860 56.100 0.075 0.000 1.607 352 R CB -0.345 29.895 30.300 -0.099 0.000 1.305 352 R HN 0.347 nan 8.270 nan 0.000 0.637 353 K N -0.040 120.477 120.400 0.195 0.000 2.243 353 K HA 0.035 4.356 4.320 0.001 0.000 0.201 353 K C 0.812 177.521 176.600 0.183 0.000 1.051 353 K CA 0.223 56.645 56.287 0.225 0.000 0.970 353 K CB 0.314 32.899 32.500 0.142 0.000 0.755 353 K HN 0.084 nan 8.250 nan 0.000 0.465 354 E N 0.857 121.133 120.200 0.127 0.000 2.107 354 E HA -0.157 4.193 4.350 0.001 0.000 0.191 354 E C 1.767 178.439 176.600 0.120 0.000 0.982 354 E CA 1.028 57.488 56.400 0.099 0.000 0.809 354 E CB -0.272 29.461 29.700 0.054 0.000 0.756 354 E HN 0.475 nan 8.360 nan 0.000 0.459 355 Y N -0.733 119.538 120.300 -0.049 0.000 2.206 355 Y HA -0.136 4.414 4.550 0.001 0.000 0.292 355 Y C 2.086 177.992 175.900 0.010 0.000 1.123 355 Y CA 1.400 59.419 58.100 -0.136 0.000 1.142 355 Y CB -0.614 37.612 38.460 -0.391 0.000 1.006 355 Y HN -0.008 nan 8.280 nan 0.000 0.518 356 W N 0.779 122.123 121.300 0.073 0.000 2.374 356 W HA -0.124 4.537 4.660 0.001 0.000 0.288 356 W C 2.352 178.833 176.519 -0.063 0.000 1.218 356 W CA 0.808 58.136 57.345 -0.028 0.000 1.245 356 W CB 0.011 29.516 29.460 0.075 0.000 1.126 356 W HN -0.060 nan 8.180 nan 0.000 0.545 357 R N -1.206 119.431 120.500 0.229 0.000 2.173 357 R HA -0.093 4.248 4.340 0.001 0.000 0.208 357 R C 1.933 178.271 176.300 0.063 0.000 1.035 357 R CA 0.964 57.138 56.100 0.123 0.000 1.004 357 R CB -0.632 29.731 30.300 0.104 0.000 0.917 357 R HN 0.309 nan 8.270 nan 0.000 0.462 358 Y N 0.994 121.256 120.300 -0.063 0.000 2.352 358 Y HA -0.097 4.454 4.550 0.001 0.000 0.292 358 Y C 1.736 177.545 175.900 -0.151 0.000 1.136 358 Y CA 1.077 59.111 58.100 -0.110 0.000 1.227 358 Y CB 0.153 38.530 38.460 -0.138 0.000 0.991 358 Y HN -0.119 nan 8.280 nan 0.000 0.545 359 I N 0.398 120.850 120.570 -0.196 0.000 2.761 359 I HA -0.058 4.112 4.170 0.001 0.000 0.261 359 I C 2.437 178.467 176.117 -0.144 0.000 1.198 359 I CA 1.196 62.361 61.300 -0.225 0.000 1.482 359 I CB -1.701 36.243 38.000 -0.093 0.000 1.100 359 I HN 0.433 nan 8.210 nan 0.000 0.445 360 G N 0.827 109.575 108.800 -0.086 0.000 2.396 360 G HA2 -0.162 3.799 3.960 0.001 0.000 0.214 360 G HA3 -0.162 3.799 3.960 0.001 0.000 0.214 360 G C 1.856 176.687 174.900 -0.115 0.000 1.166 360 G CA 0.034 45.098 45.100 -0.060 0.000 0.793 360 G HN 0.271 nan 8.290 nan 0.000 0.533 361 R N 0.441 120.839 120.500 -0.169 0.000 2.115 361 R HA 0.048 4.389 4.340 0.001 0.000 0.226 361 R C 2.813 178.967 176.300 -0.244 0.000 1.100 361 R CA 1.191 57.181 56.100 -0.182 0.000 0.980 361 R CB -0.238 29.959 30.300 -0.172 0.000 0.875 361 R HN 0.264 nan 8.270 nan 0.000 0.445 362 S N 0.962 116.425 115.700 -0.395 0.000 2.387 362 S HA -0.031 4.440 4.470 0.001 0.000 0.226 362 S C 1.594 176.084 174.600 -0.183 0.000 1.026 362 S CA 0.491 58.482 58.200 -0.349 0.000 0.972 362 S CB -0.043 62.849 63.200 -0.514 0.000 0.814 362 S HN 0.078 nan 8.310 nan 0.000 0.477 363 L N 1.805 122.936 121.223 -0.154 0.000 2.450 363 L HA 0.007 4.347 4.340 0.001 0.000 0.224 363 L C 2.078 178.906 176.870 -0.071 0.000 1.149 363 L CA 1.326 56.116 54.840 -0.082 0.000 0.816 363 L CB -0.708 41.319 42.059 -0.053 0.000 0.932 363 L HN 0.188 nan 8.230 nan 0.000 0.449 364 Q N -1.496 118.251 119.800 -0.087 0.000 2.013 364 Q HA 0.015 4.356 4.340 0.001 0.000 0.195 364 Q C 2.352 178.317 176.000 -0.059 0.000 0.974 364 Q CA 1.528 57.291 55.803 -0.067 0.000 0.826 364 Q CB -0.628 28.068 28.738 -0.070 0.000 0.895 364 Q HN 0.371 nan 8.270 nan 0.000 0.448 365 S N 1.829 117.488 115.700 -0.069 0.000 2.343 365 S HA -0.082 4.389 4.470 0.001 0.000 0.219 365 S C 1.089 175.662 174.600 -0.045 0.000 1.033 365 S CA 1.330 59.498 58.200 -0.054 0.000 1.014 365 S CB -0.100 63.064 63.200 -0.059 0.000 0.915 365 S HN 0.271 nan 8.310 nan 0.000 0.435 366 K N 0.000 120.369 120.400 -0.052 0.000 2.780 366 K HA 0.000 4.321 4.320 0.001 0.000 0.191 366 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 366 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 366 K HN 0.000 nan 8.250 nan 0.000 0.543