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 3e32_1_A 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 SKHSRESDIP ASV 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 0.000 175.809 175.800 0.015 0.000 0.967 55 F CA 0.000 58.008 58.000 0.013 0.000 1.383 55 F CB 0.000 39.006 39.000 0.010 0.000 1.145 56 L N 1.934 123.298 121.223 0.236 0.000 2.272 56 L HA 0.471 4.812 4.340 0.001 0.000 0.284 56 L C 0.157 177.133 176.870 0.177 0.000 1.045 56 L CA -0.187 54.738 54.840 0.142 0.000 0.842 56 L CB 0.803 42.911 42.059 0.081 0.000 1.224 56 L HN 0.197 nan 8.230 nan 0.000 0.430 57 S N 3.869 119.646 115.700 0.129 0.000 2.563 57 S HA 0.032 4.503 4.470 0.001 0.000 0.284 57 S C 1.290 175.943 174.600 0.088 0.000 1.331 57 S CA -0.360 57.896 58.200 0.093 0.000 1.047 57 S CB 0.396 63.625 63.200 0.047 0.000 0.859 57 S HN 0.751 nan 8.310 nan 0.000 0.514 58 L N 2.476 123.672 121.223 -0.046 0.000 2.275 58 L HA 0.006 4.347 4.340 0.001 0.000 0.215 58 L C 0.697 177.348 176.870 -0.365 0.000 1.119 58 L CA 1.880 56.519 54.840 -0.335 0.000 0.790 58 L CB -0.862 41.054 42.059 -0.239 0.000 0.919 58 L HN 0.713 nan 8.230 nan 0.000 0.443 59 D N -0.750 119.564 120.400 -0.144 0.000 2.369 59 D HA 0.018 4.658 4.640 0.001 0.000 0.211 59 D C 0.924 177.205 176.300 -0.031 0.000 1.077 59 D CA 0.077 54.021 54.000 -0.093 0.000 0.842 59 D CB 0.500 41.269 40.800 -0.052 0.000 0.947 59 D HN 0.098 nan 8.370 nan 0.000 0.509 60 S N 2.160 117.866 115.700 0.010 0.000 2.558 60 S HA 0.020 4.490 4.470 0.001 0.000 0.288 60 S C -1.113 173.528 174.600 0.068 0.000 1.318 60 S CA -0.936 57.296 58.200 0.054 0.000 1.056 60 S CB 1.163 64.420 63.200 0.094 0.000 0.853 60 S HN -0.039 nan 8.310 nan 0.000 0.505 61 P HA -0.030 nan 4.420 nan 0.000 0.221 61 P C 0.928 178.263 177.300 0.059 0.000 1.150 61 P CA 1.101 64.228 63.100 0.044 0.000 0.800 61 P CB -0.417 31.297 31.700 0.025 0.000 0.787 62 T N -5.443 109.146 114.554 0.058 0.000 3.163 62 T HA 0.063 4.414 4.350 0.001 0.000 0.252 62 T C 0.407 175.138 174.700 0.051 0.000 1.056 62 T CA -0.726 61.398 62.100 0.039 0.000 0.947 62 T CB -1.205 67.669 68.868 0.009 0.000 1.016 62 T HN -0.049 nan 8.240 nan 0.000 0.554 63 Y N 1.973 122.256 120.300 -0.029 0.000 2.597 63 Y HA 0.392 4.943 4.550 0.001 0.000 0.336 63 Y C -0.516 175.351 175.900 -0.055 0.000 1.216 63 Y CA -0.255 57.818 58.100 -0.044 0.000 1.463 63 Y CB 0.476 38.918 38.460 -0.030 0.000 1.303 63 Y HN 0.045 nan 8.280 nan 0.000 0.576 64 V N 7.544 126.993 119.914 -0.775 0.000 2.656 64 V HA 0.248 4.369 4.120 0.001 0.000 0.307 64 V C -0.234 175.398 176.094 -0.771 0.000 1.051 64 V CA -1.341 60.631 62.300 -0.547 0.000 0.893 64 V CB 1.731 33.347 31.823 -0.346 0.000 0.999 64 V HN 0.722 nan 8.190 nan 0.000 0.426 65 L N 3.073 124.087 121.223 -0.348 0.000 2.516 65 L HA 0.027 4.368 4.340 0.001 0.000 0.288 65 L C 1.081 177.756 176.870 -0.325 0.000 1.246 65 L CA 0.338 55.060 54.840 -0.196 0.000 0.844 65 L CB 0.066 42.121 42.059 -0.007 0.000 1.106 65 L HN 0.696 nan 8.230 nan 0.000 0.509 66 Y N 1.106 121.162 120.300 -0.406 0.000 2.293 66 Y HA -0.185 4.366 4.550 0.001 0.000 0.291 66 Y C 2.396 177.943 175.900 -0.588 0.000 1.137 66 Y CA 1.374 59.036 58.100 -0.730 0.000 1.202 66 Y CB -0.264 37.414 38.460 -1.303 0.000 0.990 66 Y HN 0.540 nan 8.280 nan 0.000 0.537 67 R N -0.330 120.121 120.500 -0.082 0.000 2.316 67 R HA -0.051 4.290 4.340 0.001 0.000 0.202 67 R C -0.008 176.318 176.300 0.043 0.000 1.029 67 R CA 1.515 57.690 56.100 0.125 0.000 1.018 67 R CB -0.197 30.242 30.300 0.232 0.000 0.888 67 R HN 0.143 nan 8.270 nan 0.000 0.471 68 D N 0.667 121.039 120.400 -0.047 0.000 2.440 68 D HA 0.107 4.748 4.640 0.001 0.000 0.216 68 D C -0.343 175.915 176.300 -0.070 0.000 1.150 68 D CA -0.000 53.973 54.000 -0.045 0.000 0.832 68 D CB 0.457 41.221 40.800 -0.059 0.000 0.992 68 D HN 0.193 nan 8.370 nan 0.000 0.502 69 R N 0.492 120.945 120.500 -0.079 0.000 2.294 69 R HA 0.554 4.895 4.340 0.001 0.000 0.319 69 R C 0.946 177.282 176.300 0.060 0.000 0.984 69 R CA -0.349 55.727 56.100 -0.040 0.000 0.861 69 R CB 1.774 32.028 30.300 -0.076 0.000 1.104 69 R HN -0.125 nan 8.270 nan 0.000 0.451 70 A N 3.469 126.307 122.820 0.031 0.000 1.865 70 A HA -0.212 4.108 4.320 0.001 0.000 0.217 70 A C 1.757 179.361 177.584 0.033 0.000 1.191 70 A CA 1.652 53.708 52.037 0.031 0.000 0.623 70 A CB -0.303 18.701 19.000 0.006 0.000 0.826 70 A HN 0.861 nan 8.150 nan 0.000 0.444 71 E N -1.467 118.734 120.200 0.002 0.000 2.510 71 E HA -0.196 4.155 4.350 0.001 0.000 0.202 71 E C 0.730 177.207 176.600 -0.205 0.000 1.072 71 E CA 0.741 57.076 56.400 -0.108 0.000 0.883 71 E CB -0.382 29.216 29.700 -0.169 0.000 0.818 71 E HN 0.854 nan 8.360 nan 0.000 0.548 72 W N -0.114 121.167 121.300 -0.031 0.000 3.005 72 W HA 0.522 5.182 4.660 0.001 0.000 0.374 72 W C 1.953 178.512 176.519 0.067 0.000 1.076 72 W CA 0.087 57.438 57.345 0.010 0.000 1.794 72 W CB 0.630 30.048 29.460 -0.070 0.000 1.113 72 W HN 0.131 nan 8.180 nan 0.000 0.584 73 A N 0.753 123.690 122.820 0.195 0.000 2.070 73 A HA -0.219 4.101 4.320 0.001 0.000 0.220 73 A C 1.889 179.555 177.584 0.137 0.000 1.159 73 A CA 2.068 54.199 52.037 0.156 0.000 0.656 73 A CB -0.524 18.527 19.000 0.086 0.000 0.800 73 A HN 0.403 nan 8.150 nan 0.000 0.453 74 D N -0.657 119.809 120.400 0.110 0.000 2.277 74 D HA -0.025 4.616 4.640 0.001 0.000 0.208 74 D C 0.578 176.945 176.300 0.113 0.000 0.962 74 D CA 0.286 54.333 54.000 0.078 0.000 0.865 74 D CB -0.175 40.641 40.800 0.026 0.000 0.939 74 D HN 0.297 nan 8.370 nan 0.000 0.510 75 I N 2.052 122.747 120.570 0.209 0.000 2.396 75 I HA 0.151 4.322 4.170 0.001 0.000 0.292 75 I C 0.122 176.342 176.117 0.172 0.000 0.999 75 I CA -0.494 60.943 61.300 0.228 0.000 1.310 75 I CB 1.371 39.627 38.000 0.427 0.000 1.404 75 I HN -0.180 nan 8.210 nan 0.000 0.496 76 D N 7.904 128.332 120.400 0.047 0.000 2.249 76 D HA 0.309 4.950 4.640 0.001 0.000 0.246 76 D C -2.173 174.007 176.300 -0.200 0.000 1.114 76 D CA -0.977 52.995 54.000 -0.048 0.000 0.854 76 D CB 1.598 42.376 40.800 -0.037 0.000 1.132 76 D HN 0.189 nan 8.370 nan 0.000 0.461 77 P HA 0.078 nan 4.420 nan 0.000 0.272 77 P C -0.508 176.608 177.300 -0.305 0.000 1.230 77 P CA -0.414 62.321 63.100 -0.608 0.000 0.788 77 P CB 0.828 32.055 31.700 -0.788 0.000 0.949 78 V N 3.931 123.687 119.914 -0.263 0.000 2.304 78 V HA 0.270 4.390 4.120 0.001 0.000 0.278 78 V C -2.210 173.814 176.094 -0.116 0.000 1.018 78 V CA -1.909 60.296 62.300 -0.157 0.000 0.814 78 V CB 1.072 32.810 31.823 -0.142 0.000 1.021 78 V HN 0.516 nan 8.190 nan 0.000 0.440 79 P HA 0.077 nan 4.420 nan 0.000 0.269 79 P C -0.283 177.004 177.300 -0.022 0.000 1.209 79 P CA -0.057 63.018 63.100 -0.042 0.000 0.776 79 P CB 0.527 32.211 31.700 -0.026 0.000 0.876 80 Q N 2.188 121.991 119.800 0.004 0.000 2.337 80 Q HA 0.038 4.378 4.340 0.001 0.000 0.270 80 Q C -0.032 175.982 176.000 0.024 0.000 1.002 80 Q CA -0.127 55.688 55.803 0.020 0.000 0.888 80 Q CB 0.114 28.883 28.738 0.050 0.000 1.222 80 Q HN 0.216 nan 8.270 nan 0.000 0.400 81 N N 3.451 122.161 118.700 0.016 0.000 2.719 81 N HA 0.057 4.798 4.740 0.001 0.000 0.243 81 N C -0.983 174.540 175.510 0.022 0.000 1.104 81 N CA -0.096 52.962 53.050 0.014 0.000 0.981 81 N CB 0.589 39.078 38.487 0.003 0.000 1.290 81 N HN 0.517 nan 8.380 nan 0.000 0.513 82 D N 1.781 122.199 120.400 0.029 0.000 2.339 82 D HA 0.216 4.857 4.640 0.001 0.000 0.217 82 D C 0.868 177.178 176.300 0.016 0.000 1.050 82 D CA 0.710 54.728 54.000 0.029 0.000 0.856 82 D CB 0.026 40.849 40.800 0.038 0.000 0.922 82 D HN 0.708 nan 8.370 nan 0.000 0.518 83 G N 1.311 110.119 108.800 0.013 0.000 2.710 83 G HA2 -0.184 3.776 3.960 0.001 0.000 0.668 83 G HA3 -0.184 3.776 3.960 0.001 0.000 0.668 83 G C -1.687 173.216 174.900 0.006 0.000 1.320 83 G CA -0.264 44.840 45.100 0.008 0.000 0.860 83 G HN -0.012 nan 8.290 nan 0.000 0.538 84 P HA 0.123 nan 4.420 nan 0.000 0.220 84 P C 0.762 178.062 177.300 0.000 0.000 1.152 84 P CA 1.685 64.786 63.100 0.002 0.000 0.812 84 P CB 0.106 31.807 31.700 0.001 0.000 0.792 85 S N -0.441 115.258 115.700 -0.001 0.000 2.389 85 S HA 0.530 5.001 4.470 0.001 0.000 0.201 85 S C -2.762 171.835 174.600 -0.005 0.000 1.422 85 S CA -1.286 56.912 58.200 -0.003 0.000 1.216 85 S CB 0.489 63.687 63.200 -0.004 0.000 1.130 85 S HN -0.106 nan 8.310 nan 0.000 0.465 86 P HA 0.419 nan 4.420 nan 0.000 0.269 86 P C -0.180 177.111 177.300 -0.015 0.000 1.215 86 P CA -0.566 62.529 63.100 -0.009 0.000 0.780 86 P CB 0.608 32.301 31.700 -0.011 0.000 0.898 87 V N -1.587 118.318 119.914 -0.015 0.000 3.046 87 V HA 0.496 4.617 4.120 0.001 0.000 0.316 87 V C 0.543 176.620 176.094 -0.029 0.000 1.104 87 V CA -0.885 61.402 62.300 -0.021 0.000 1.006 87 V CB 1.393 33.207 31.823 -0.014 0.000 1.058 87 V HN 0.633 nan 8.190 nan 0.000 0.440 88 V N -1.557 118.335 119.914 -0.036 0.000 5.176 88 V HA -0.252 3.869 4.120 0.001 0.000 0.252 88 V C 0.324 176.373 176.094 -0.074 0.000 0.665 88 V CA 1.720 63.990 62.300 -0.050 0.000 0.654 88 V CB -2.473 29.329 31.823 -0.035 0.000 0.440 88 V HN 1.510 nan 8.190 nan 0.000 0.806 89 Q N 0.735 120.483 119.800 -0.087 0.000 2.288 89 Q HA 0.618 4.958 4.340 0.001 0.000 0.258 89 Q C -0.046 175.817 176.000 -0.228 0.000 0.957 89 Q CA -0.695 55.032 55.803 -0.127 0.000 0.919 89 Q CB 1.012 29.694 28.738 -0.092 0.000 1.185 89 Q HN 0.848 nan 8.270 nan 0.000 0.408 90 I N 4.767 125.096 120.570 -0.402 0.000 2.342 90 I HA 0.142 4.313 4.170 0.001 0.000 0.291 90 I C 0.020 175.653 176.117 -0.806 0.000 1.010 90 I CA -0.791 60.142 61.300 -0.611 0.000 1.308 90 I CB 1.138 38.678 38.000 -0.768 0.000 1.400 90 I HN 0.595 nan 8.210 nan 0.000 0.488 91 I N 7.710 127.995 120.570 -0.476 0.000 2.270 91 I HA 0.068 4.239 4.170 0.001 0.000 0.300 91 I C 0.116 176.056 176.117 -0.295 0.000 1.186 91 I CA -0.161 60.946 61.300 -0.322 0.000 1.431 91 I CB -1.674 36.227 38.000 -0.165 0.000 1.485 91 I HN 0.392 nan 8.210 nan 0.000 0.650 92 Y N 2.815 123.045 120.300 -0.118 0.000 2.550 92 Y HA 0.062 4.613 4.550 0.001 0.000 0.343 92 Y C 1.686 177.567 175.900 -0.031 0.000 1.245 92 Y CA -0.139 57.872 58.100 -0.148 0.000 1.462 92 Y CB 0.381 38.795 38.460 -0.076 0.000 1.340 92 Y HN 0.579 nan 8.280 nan 0.000 0.604 93 S N 0.774 116.575 115.700 0.168 0.000 2.617 93 S HA 0.056 4.527 4.470 0.001 0.000 0.259 93 S C 0.956 175.679 174.600 0.205 0.000 1.301 93 S CA -0.718 57.574 58.200 0.152 0.000 0.984 93 S CB 0.972 64.252 63.200 0.134 0.000 0.954 93 S HN 0.737 nan 8.310 nan 0.000 0.572 94 E N 1.212 121.506 120.200 0.157 0.000 2.038 94 E HA -0.141 4.210 4.350 0.001 0.000 0.195 94 E C 1.996 178.708 176.600 0.187 0.000 1.000 94 E CA 1.402 57.896 56.400 0.156 0.000 0.803 94 E CB -0.394 29.380 29.700 0.122 0.000 0.750 94 E HN 0.676 nan 8.360 nan 0.000 0.448 95 K N -0.088 120.425 120.400 0.188 0.000 2.044 95 K HA -0.172 4.148 4.320 0.001 0.000 0.210 95 K C 2.145 178.866 176.600 0.201 0.000 1.049 95 K CA 1.427 57.832 56.287 0.196 0.000 0.927 95 K CB -0.378 32.197 32.500 0.125 0.000 0.713 95 K HN 0.053 nan 8.250 nan 0.000 0.443 96 F N 1.678 121.684 119.950 0.094 0.000 2.075 96 F HA -0.204 4.323 4.527 0.001 0.000 0.297 96 F C 2.674 178.513 175.800 0.064 0.000 1.113 96 F CA 1.441 59.497 58.000 0.094 0.000 1.218 96 F CB -0.032 39.021 39.000 0.088 0.000 0.984 96 F HN -0.116 nan 8.300 nan 0.000 0.472 97 R N 0.228 120.932 120.500 0.340 0.000 2.120 97 R HA -0.217 4.124 4.340 0.001 0.000 0.234 97 R C 1.934 178.296 176.300 0.103 0.000 1.123 97 R CA 2.079 58.280 56.100 0.168 0.000 0.975 97 R CB -0.673 29.740 30.300 0.189 0.000 0.866 97 R HN 0.464 nan 8.270 nan 0.000 0.446 98 D N -0.652 119.824 120.400 0.127 0.000 2.097 98 D HA -0.129 4.512 4.640 0.001 0.000 0.197 98 D C 1.832 178.168 176.300 0.060 0.000 0.984 98 D CA 1.303 55.385 54.000 0.137 0.000 0.826 98 D CB 0.121 41.027 40.800 0.175 0.000 0.973 98 D HN 0.054 nan 8.370 nan 0.000 0.460 99 V N -0.269 119.604 119.914 -0.069 0.000 2.343 99 V HA -0.232 3.888 4.120 0.001 0.000 0.247 99 V C 1.874 177.716 176.094 -0.420 0.000 1.051 99 V CA 1.586 63.663 62.300 -0.371 0.000 1.036 99 V CB -0.688 30.893 31.823 -0.402 0.000 0.654 99 V HN 0.342 nan 8.190 nan 0.000 0.451 100 Y N -0.125 119.992 120.300 -0.305 0.000 2.395 100 Y HA -0.089 4.461 4.550 0.001 0.000 0.293 100 Y C 2.356 178.183 175.900 -0.121 0.000 1.123 100 Y CA 1.110 59.071 58.100 -0.232 0.000 1.227 100 Y CB -0.129 38.123 38.460 -0.347 0.000 1.012 100 Y HN 0.293 nan 8.280 nan 0.000 0.552 101 D N -1.026 119.364 120.400 -0.017 0.000 2.144 101 D HA -0.191 4.450 4.640 0.001 0.000 0.199 101 D C 1.589 177.745 176.300 -0.241 0.000 0.984 101 D CA 1.516 55.447 54.000 -0.115 0.000 0.834 101 D CB -0.321 40.397 40.800 -0.137 0.000 0.955 101 D HN 0.360 nan 8.370 nan 0.000 0.465 102 Y N -0.786 119.365 120.300 -0.248 0.000 2.365 102 Y HA -0.036 4.514 4.550 0.001 0.000 0.293 102 Y C 2.008 177.731 175.900 -0.295 0.000 1.119 102 Y CA 0.282 58.179 58.100 -0.339 0.000 1.203 102 Y CB -0.221 37.841 38.460 -0.663 0.000 1.026 102 Y HN -0.081 nan 8.280 nan 0.000 0.549 103 F N 0.997 120.759 119.950 -0.313 0.000 2.134 103 F HA -0.162 4.366 4.527 0.001 0.000 0.299 103 F C 2.180 177.836 175.800 -0.239 0.000 1.097 103 F CA 1.476 59.285 58.000 -0.318 0.000 1.264 103 F CB -0.313 38.401 39.000 -0.478 0.000 1.001 103 F HN -0.194 nan 8.300 nan 0.000 0.479 104 R N 0.155 120.471 120.500 -0.307 0.000 2.120 104 R HA -0.129 4.212 4.340 0.001 0.000 0.234 104 R C 2.455 178.541 176.300 -0.356 0.000 1.123 104 R CA 1.110 56.992 56.100 -0.363 0.000 0.975 104 R CB -0.749 29.462 30.300 -0.149 0.000 0.866 104 R HN 0.426 nan 8.270 nan 0.000 0.446 105 A N 0.815 123.475 122.820 -0.267 0.000 1.873 105 A HA -0.134 4.187 4.320 0.001 0.000 0.215 105 A C 2.344 179.824 177.584 -0.172 0.000 1.186 105 A CA 1.765 53.693 52.037 -0.182 0.000 0.616 105 A CB -0.655 18.271 19.000 -0.123 0.000 0.823 105 A HN 0.238 nan 8.150 nan 0.000 0.442 106 V N -2.167 117.636 119.914 -0.184 0.000 2.453 106 V HA -0.136 3.984 4.120 0.001 0.000 0.247 106 V C 2.310 178.165 176.094 -0.398 0.000 1.048 106 V CA 1.749 63.968 62.300 -0.136 0.000 1.049 106 V CB -1.080 30.781 31.823 0.064 0.000 0.672 106 V HN 0.330 nan 8.190 nan 0.000 0.457 107 L N 0.639 121.379 121.223 -0.806 0.000 2.017 107 L HA -0.159 4.182 4.340 0.001 0.000 0.208 107 L C 2.719 179.315 176.870 -0.457 0.000 1.073 107 L CA 2.595 56.853 54.840 -0.969 0.000 0.745 107 L CB -0.900 40.465 42.059 -1.155 0.000 0.894 107 L HN 0.514 nan 8.230 nan 0.000 0.432 108 Q N -0.754 118.842 119.800 -0.340 0.000 2.124 108 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 108 Q C 2.184 178.115 176.000 -0.115 0.000 0.977 108 Q CA 1.687 57.377 55.803 -0.189 0.000 0.850 108 Q CB -0.021 28.622 28.738 -0.159 0.000 0.901 108 Q HN 0.452 nan 8.270 nan 0.000 0.429 109 R N 0.229 120.668 120.500 -0.102 0.000 2.299 109 R HA -0.030 4.311 4.340 0.001 0.000 0.197 109 R C -0.071 176.230 176.300 0.001 0.000 0.971 109 R CA 0.582 56.660 56.100 -0.037 0.000 1.030 109 R CB 0.265 30.556 30.300 -0.015 0.000 0.932 109 R HN 0.244 nan 8.270 nan 0.000 0.477 110 D N 1.855 122.253 120.400 -0.003 0.000 2.686 110 D HA -0.215 4.426 4.640 0.001 0.000 0.235 110 D C -0.742 175.661 176.300 0.172 0.000 1.160 110 D CA 0.763 54.837 54.000 0.123 0.000 0.645 110 D CB -0.773 40.094 40.800 0.112 0.000 1.039 110 D HN 0.419 nan 8.370 nan 0.000 0.423 111 E N 0.718 121.023 120.200 0.175 0.000 2.217 111 E HA 0.113 4.464 4.350 0.001 0.000 0.279 111 E C -0.048 176.685 176.600 0.223 0.000 1.068 111 E CA -0.330 56.163 56.400 0.155 0.000 0.882 111 E CB 0.445 30.213 29.700 0.113 0.000 1.039 111 E HN 0.212 nan 8.360 nan 0.000 0.418 112 R N 3.548 124.110 120.500 0.103 0.000 2.937 112 R HA 0.181 4.522 4.340 0.001 0.000 0.264 112 R C -0.620 175.672 176.300 -0.014 0.000 1.334 112 R CA -0.324 55.788 56.100 0.020 0.000 1.516 112 R CB 0.648 30.931 30.300 -0.028 0.000 1.187 112 R HN 0.453 nan 8.270 nan 0.000 0.609 113 S N -0.997 114.711 115.700 0.013 0.000 2.671 113 S HA 0.220 4.691 4.470 0.001 0.000 0.299 113 S C 0.834 175.435 174.600 0.001 0.000 1.116 113 S CA -0.936 57.251 58.200 -0.022 0.000 0.912 113 S CB 2.237 65.409 63.200 -0.046 0.000 1.130 113 S HN 0.298 nan 8.310 nan 0.000 0.501 114 E N 1.539 121.716 120.200 -0.038 0.000 2.085 114 E HA -0.212 4.139 4.350 0.001 0.000 0.194 114 E C 2.133 178.766 176.600 0.055 0.000 0.994 114 E CA 2.181 58.578 56.400 -0.006 0.000 0.801 114 E CB -0.309 29.347 29.700 -0.072 0.000 0.743 114 E HN 0.761 nan 8.360 nan 0.000 0.453 115 R N -0.073 120.409 120.500 -0.029 0.000 2.115 115 R HA 0.055 4.396 4.340 0.001 0.000 0.230 115 R C 2.283 178.737 176.300 0.257 0.000 1.111 115 R CA 1.357 57.459 56.100 0.004 0.000 0.976 115 R CB -0.594 29.491 30.300 -0.358 0.000 0.870 115 R HN 0.133 nan 8.270 nan 0.000 0.445 116 A N 1.175 124.136 122.820 0.234 0.000 1.898 116 A HA -0.126 4.195 4.320 0.001 0.000 0.216 116 A C 1.985 179.744 177.584 0.293 0.000 1.181 116 A CA 1.034 53.291 52.037 0.366 0.000 0.620 116 A CB -0.705 18.517 19.000 0.370 0.000 0.819 116 A HN 0.454 nan 8.150 nan 0.000 0.442 117 F N 1.042 121.024 119.950 0.052 0.000 2.065 117 F HA -0.199 4.328 4.527 0.001 0.000 0.298 117 F C 2.136 177.918 175.800 -0.029 0.000 1.112 117 F CA 2.244 60.228 58.000 -0.027 0.000 1.212 117 F CB -0.276 38.680 39.000 -0.074 0.000 0.975 117 F HN 0.142 nan 8.300 nan 0.000 0.476 118 K N -0.270 120.106 120.400 -0.039 0.000 2.147 118 K HA -0.182 4.138 4.320 0.001 0.000 0.205 118 K C 1.956 178.511 176.600 -0.075 0.000 1.049 118 K CA 1.437 57.650 56.287 -0.124 0.000 0.936 118 K CB -0.597 31.918 32.500 0.025 0.000 0.722 118 K HN 0.287 nan 8.250 nan 0.000 0.446 119 L N 1.581 122.839 121.223 0.058 0.000 2.083 119 L HA -0.161 4.180 4.340 0.001 0.000 0.209 119 L C 2.300 179.041 176.870 -0.215 0.000 1.083 119 L CA 2.105 56.922 54.840 -0.037 0.000 0.752 119 L CB -0.982 41.069 42.059 -0.014 0.000 0.899 119 L HN 0.292 nan 8.230 nan 0.000 0.433 120 T N -2.964 111.464 114.554 -0.211 0.000 2.867 120 T HA -0.242 4.109 4.350 0.001 0.000 0.268 120 T C 2.077 176.486 174.700 -0.484 0.000 1.057 120 T CA 1.224 63.112 62.100 -0.353 0.000 1.136 120 T CB -0.580 68.133 68.868 -0.258 0.000 0.874 120 T HN 0.465 nan 8.240 nan 0.000 0.466 121 R N 1.258 121.479 120.500 -0.465 0.000 2.081 121 R HA -0.141 4.200 4.340 0.001 0.000 0.235 121 R C 1.713 177.853 176.300 -0.268 0.000 1.131 121 R CA 1.988 57.848 56.100 -0.401 0.000 0.960 121 R CB -0.436 29.628 30.300 -0.393 0.000 0.856 121 R HN 0.353 nan 8.270 nan 0.000 0.436 122 D N 0.179 120.440 120.400 -0.233 0.000 2.149 122 D HA -0.067 4.574 4.640 0.001 0.000 0.201 122 D C 1.710 177.814 176.300 -0.327 0.000 0.972 122 D CA 1.354 55.241 54.000 -0.187 0.000 0.835 122 D CB -0.142 40.627 40.800 -0.053 0.000 0.966 122 D HN 0.387 nan 8.370 nan 0.000 0.476 123 A N 0.596 123.102 122.820 -0.524 0.000 1.930 123 A HA -0.094 4.227 4.320 0.001 0.000 0.217 123 A C 2.326 179.629 177.584 -0.469 0.000 1.175 123 A CA 0.711 52.279 52.037 -0.782 0.000 0.627 123 A CB -0.584 17.677 19.000 -1.232 0.000 0.815 123 A HN 0.161 nan 8.150 nan 0.000 0.443 124 I N -0.688 119.603 120.570 -0.465 0.000 2.252 124 I HA -0.225 3.946 4.170 0.001 0.000 0.245 124 I C 2.494 178.521 176.117 -0.150 0.000 1.102 124 I CA 1.696 62.765 61.300 -0.386 0.000 1.385 124 I CB -0.179 37.435 38.000 -0.642 0.000 1.064 124 I HN 0.470 nan 8.210 nan 0.000 0.414 125 E N 1.356 121.475 120.200 -0.135 0.000 2.118 125 E HA -0.226 4.125 4.350 0.001 0.000 0.195 125 E C 2.099 178.691 176.600 -0.013 0.000 0.992 125 E CA 1.527 57.895 56.400 -0.054 0.000 0.804 125 E CB -0.234 29.427 29.700 -0.064 0.000 0.741 125 E HN 0.442 nan 8.360 nan 0.000 0.458 126 L N -0.437 120.767 121.223 -0.032 0.000 2.156 126 L HA -0.000 4.341 4.340 0.001 0.000 0.208 126 L C 0.747 177.748 176.870 0.217 0.000 1.095 126 L CA 0.733 55.621 54.840 0.081 0.000 0.770 126 L CB -0.039 41.984 42.059 -0.061 0.000 0.914 126 L HN 0.138 nan 8.230 nan 0.000 0.439 127 N N -0.733 118.058 118.700 0.151 0.000 2.827 127 N HA 0.215 4.956 4.740 0.001 0.000 0.240 127 N C 0.119 175.716 175.510 0.145 0.000 1.352 127 N CA 0.151 53.313 53.050 0.186 0.000 0.760 127 N CB 1.217 39.850 38.487 0.242 0.000 1.426 127 N HN 0.013 nan 8.380 nan 0.000 0.561 128 A N 1.833 124.755 122.820 0.169 0.000 2.216 128 A HA 0.197 4.518 4.320 0.001 0.000 0.214 128 A C 1.632 179.474 177.584 0.429 0.000 1.160 128 A CA 1.333 53.544 52.037 0.290 0.000 0.725 128 A CB -0.206 18.950 19.000 0.261 0.000 0.784 128 A HN 0.640 nan 8.150 nan 0.000 0.472 129 A N -0.382 122.613 122.820 0.292 0.000 2.275 129 A HA 0.114 4.435 4.320 0.001 0.000 0.212 129 A C 0.925 178.702 177.584 0.320 0.000 1.201 129 A CA -0.178 52.036 52.037 0.296 0.000 0.843 129 A CB -0.334 18.800 19.000 0.222 0.000 0.873 129 A HN 0.382 nan 8.150 nan 0.000 0.492 130 N N 1.037 119.894 118.700 0.262 0.000 2.508 130 N HA 0.069 4.810 4.740 0.001 0.000 0.253 130 N C 0.718 176.356 175.510 0.214 0.000 1.145 130 N CA -0.205 52.913 53.050 0.113 0.000 0.973 130 N CB 0.084 38.571 38.487 0.001 0.000 1.305 130 N HN 0.549 nan 8.380 nan 0.000 0.506 131 Y N 1.717 122.199 120.300 0.304 0.000 2.274 131 Y HA -0.052 4.499 4.550 0.001 0.000 0.290 131 Y C 1.849 177.958 175.900 0.347 0.000 1.145 131 Y CA 0.783 59.095 58.100 0.354 0.000 1.203 131 Y CB -0.832 37.751 38.460 0.206 0.000 0.984 131 Y HN 0.185 nan 8.280 nan 0.000 0.533 132 T N 0.649 115.065 114.554 -0.229 0.000 2.746 132 T HA -0.164 4.186 4.350 0.001 0.000 0.267 132 T C 2.039 176.893 174.700 0.257 0.000 1.039 132 T CA 1.828 63.955 62.100 0.046 0.000 1.142 132 T CB -0.682 68.142 68.868 -0.072 0.000 0.866 132 T HN 0.293 nan 8.240 nan 0.000 0.444 133 V N -0.241 119.693 119.914 0.033 0.000 2.343 133 V HA -0.168 3.953 4.120 0.001 0.000 0.247 133 V C 2.092 178.209 176.094 0.038 0.000 1.051 133 V CA 1.401 63.606 62.300 -0.157 0.000 1.036 133 V CB -0.770 30.651 31.823 -0.671 0.000 0.654 133 V HN 0.596 nan 8.190 nan 0.000 0.451 134 W N -0.564 120.799 121.300 0.106 0.000 2.338 134 W HA -0.199 4.461 4.660 0.001 0.000 0.304 134 W C 2.630 179.299 176.519 0.250 0.000 1.212 134 W CA 1.838 59.260 57.345 0.128 0.000 1.264 134 W CB -0.485 29.060 29.460 0.141 0.000 1.142 134 W HN 0.329 nan 8.180 nan 0.000 0.512 135 H N -1.006 118.348 119.070 0.474 0.000 2.321 135 H HA -0.230 4.327 4.556 0.001 0.000 0.300 135 H C 2.115 177.687 175.328 0.406 0.000 1.087 135 H CA 2.046 58.345 56.048 0.417 0.000 1.319 135 H CB -0.724 29.267 29.762 0.382 0.000 1.379 135 H HN 0.145 nan 8.280 nan 0.000 0.501 136 F N 1.991 122.139 119.950 0.331 0.000 2.126 136 F HA -0.150 4.378 4.527 0.001 0.000 0.299 136 F C 3.010 178.922 175.800 0.187 0.000 1.096 136 F CA 1.723 59.871 58.000 0.246 0.000 1.255 136 F CB -0.466 38.736 39.000 0.336 0.000 0.997 136 F HN 0.057 nan 8.300 nan 0.000 0.479 137 R N 0.164 120.780 120.500 0.192 0.000 2.091 137 R HA -0.160 4.181 4.340 0.001 0.000 0.238 137 R C 2.429 178.848 176.300 0.199 0.000 1.136 137 R CA 1.611 57.784 56.100 0.120 0.000 0.959 137 R CB -0.223 30.104 30.300 0.045 0.000 0.856 137 R HN 0.241 nan 8.270 nan 0.000 0.437 138 R N -0.317 120.336 120.500 0.255 0.000 2.115 138 R HA -0.053 4.288 4.340 0.001 0.000 0.230 138 R C 2.238 178.643 176.300 0.174 0.000 1.111 138 R CA 1.184 57.480 56.100 0.327 0.000 0.976 138 R CB -0.118 30.389 30.300 0.344 0.000 0.870 138 R HN 0.119 nan 8.270 nan 0.000 0.445 139 V N 1.609 121.512 119.914 -0.019 0.000 2.295 139 V HA -0.247 3.874 4.120 0.001 0.000 0.246 139 V C 2.274 178.280 176.094 -0.147 0.000 1.049 139 V CA 1.692 63.931 62.300 -0.102 0.000 1.024 139 V CB -0.358 31.375 31.823 -0.149 0.000 0.648 139 V HN 0.299 nan 8.190 nan 0.000 0.447 140 L N -0.990 120.103 121.223 -0.216 0.000 2.093 140 L HA -0.150 4.190 4.340 0.001 0.000 0.208 140 L C 2.393 179.162 176.870 -0.168 0.000 1.085 140 L CA 1.211 55.927 54.840 -0.206 0.000 0.755 140 L CB -0.523 41.443 42.059 -0.155 0.000 0.904 140 L HN 0.305 nan 8.230 nan 0.000 0.435 141 L N -0.632 120.566 121.223 -0.041 0.000 2.012 141 L HA -0.215 4.126 4.340 0.001 0.000 0.210 141 L C 3.003 179.794 176.870 -0.131 0.000 1.073 141 L CA 1.201 56.012 54.840 -0.048 0.000 0.748 141 L CB -0.496 41.705 42.059 0.236 0.000 0.891 141 L HN 0.279 nan 8.230 nan 0.000 0.431 142 R N -0.784 119.628 120.500 -0.147 0.000 2.062 142 R HA -0.076 4.264 4.340 0.001 0.000 0.229 142 R C 2.475 178.662 176.300 -0.188 0.000 1.128 142 R CA 1.474 57.426 56.100 -0.247 0.000 0.960 142 R CB -1.122 29.001 30.300 -0.294 0.000 0.855 142 R HN 0.237 nan 8.270 nan 0.000 0.432 143 S N 0.900 116.506 115.700 -0.156 0.000 2.383 143 S HA -0.038 4.433 4.470 0.001 0.000 0.229 143 S C 1.814 176.327 174.600 -0.144 0.000 1.030 143 S CA 0.960 59.079 58.200 -0.134 0.000 1.002 143 S CB -0.037 63.090 63.200 -0.121 0.000 0.829 143 S HN 0.238 nan 8.310 nan 0.000 0.467 144 L N 0.959 122.072 121.223 -0.183 0.000 2.592 144 L HA 0.255 4.596 4.340 0.001 0.000 0.227 144 L C 0.325 177.081 176.870 -0.191 0.000 1.127 144 L CA -0.025 54.698 54.840 -0.196 0.000 0.884 144 L CB -0.120 41.778 42.059 -0.269 0.000 1.065 144 L HN 0.219 nan 8.230 nan 0.000 0.457 145 Q N 0.812 120.504 119.800 -0.181 0.000 2.460 145 Q HA -0.152 4.189 4.340 0.001 0.000 0.311 145 Q C -0.445 175.458 176.000 -0.162 0.000 1.396 145 Q CA 0.801 56.509 55.803 -0.159 0.000 0.838 145 Q CB -1.172 27.491 28.738 -0.126 0.000 1.140 145 Q HN 0.331 nan 8.270 nan 0.000 0.415 146 K N 1.256 121.536 120.400 -0.201 0.000 2.270 146 K HA 0.122 4.443 4.320 0.001 0.000 0.276 146 K C 0.343 176.886 176.600 -0.094 0.000 1.023 146 K CA -0.405 55.758 56.287 -0.206 0.000 0.955 146 K CB 0.576 32.861 32.500 -0.358 0.000 0.975 146 K HN 0.152 nan 8.250 nan 0.000 0.471 147 D N 3.219 123.583 120.400 -0.061 0.000 2.434 147 D HA -0.053 4.588 4.640 0.001 0.000 0.252 147 D C 0.867 177.188 176.300 0.034 0.000 1.185 147 D CA 0.150 54.143 54.000 -0.011 0.000 0.886 147 D CB 0.657 41.456 40.800 -0.002 0.000 1.148 147 D HN 0.365 nan 8.370 nan 0.000 0.483 148 L N 3.031 124.286 121.223 0.053 0.000 2.313 148 L HA -0.112 4.229 4.340 0.001 0.000 0.214 148 L C 2.355 179.274 176.870 0.082 0.000 1.119 148 L CA 0.327 55.227 54.840 0.100 0.000 0.809 148 L CB -0.194 41.949 42.059 0.140 0.000 0.933 148 L HN 0.400 nan 8.230 nan 0.000 0.449 149 Q N 0.140 119.972 119.800 0.054 0.000 2.119 149 Q HA -0.216 4.125 4.340 0.001 0.000 0.201 149 Q C 1.961 177.993 176.000 0.053 0.000 0.972 149 Q CA 1.221 57.047 55.803 0.039 0.000 0.847 149 Q CB -0.000 28.752 28.738 0.024 0.000 0.903 149 Q HN 0.534 nan 8.270 nan 0.000 0.433 150 E N 0.574 120.814 120.200 0.067 0.000 2.077 150 E HA -0.230 4.121 4.350 0.001 0.000 0.193 150 E C 1.673 178.360 176.600 0.145 0.000 0.989 150 E CA 1.181 57.636 56.400 0.091 0.000 0.800 150 E CB 0.186 29.936 29.700 0.085 0.000 0.746 150 E HN 0.173 nan 8.360 nan 0.000 0.452 151 E N -0.166 120.134 120.200 0.166 0.000 2.150 151 E HA -0.146 4.205 4.350 0.001 0.000 0.193 151 E C 1.885 178.614 176.600 0.215 0.000 0.985 151 E CA 0.883 57.437 56.400 0.257 0.000 0.814 151 E CB -0.009 29.859 29.700 0.281 0.000 0.752 151 E HN 0.191 nan 8.360 nan 0.000 0.466 152 M N 0.681 120.338 119.600 0.094 0.000 2.117 152 M HA -0.124 4.356 4.480 0.001 0.000 0.262 152 M C 1.570 177.850 176.300 -0.033 0.000 1.065 152 M CA 1.249 56.544 55.300 -0.008 0.000 1.114 152 M CB -1.084 31.491 32.600 -0.042 0.000 1.361 152 M HN 0.146 nan 8.290 nan 0.000 0.408 153 N N -0.264 118.450 118.700 0.024 0.000 2.104 153 N HA -0.215 4.526 4.740 0.001 0.000 0.190 153 N C 1.632 177.169 175.510 0.045 0.000 1.024 153 N CA 1.312 54.374 53.050 0.020 0.000 0.853 153 N CB -0.833 37.687 38.487 0.054 0.000 1.008 153 N HN 0.449 nan 8.380 nan 0.000 0.424 154 Y N 1.012 121.315 120.300 0.004 0.000 2.145 154 Y HA -0.108 4.442 4.550 0.001 0.000 0.286 154 Y C 2.247 178.143 175.900 -0.006 0.000 1.145 154 Y CA 1.101 59.211 58.100 0.015 0.000 1.148 154 Y CB -0.568 37.925 38.460 0.055 0.000 0.981 154 Y HN -0.040 nan 8.280 nan 0.000 0.507 155 I N 0.612 121.067 120.570 -0.191 0.000 2.394 155 I HA -0.192 3.979 4.170 0.001 0.000 0.251 155 I C 2.273 178.149 176.117 -0.402 0.000 1.136 155 I CA 1.348 62.449 61.300 -0.331 0.000 1.425 155 I CB -0.765 37.186 38.000 -0.081 0.000 1.079 155 I HN 0.511 nan 8.210 nan 0.000 0.425 156 I N 0.079 120.422 120.570 -0.379 0.000 2.315 156 I HA -0.109 4.062 4.170 0.001 0.000 0.248 156 I C 2.296 178.312 176.117 -0.167 0.000 1.117 156 I CA 1.831 62.877 61.300 -0.422 0.000 1.404 156 I CB -0.799 36.915 38.000 -0.477 0.000 1.071 156 I HN 0.070 nan 8.210 nan 0.000 0.419 157 A N 1.432 124.147 122.820 -0.175 0.000 1.898 157 A HA -0.057 4.264 4.320 0.001 0.000 0.216 157 A C 2.225 179.714 177.584 -0.160 0.000 1.181 157 A CA 1.808 53.774 52.037 -0.119 0.000 0.620 157 A CB -0.833 18.112 19.000 -0.091 0.000 0.819 157 A HN 0.497 nan 8.150 nan 0.000 0.442 158 I N 0.173 120.568 120.570 -0.292 0.000 2.226 158 I HA -0.229 3.942 4.170 0.001 0.000 0.245 158 I C 2.409 178.411 176.117 -0.191 0.000 1.100 158 I CA 1.306 62.454 61.300 -0.253 0.000 1.374 158 I CB -1.269 36.520 38.000 -0.351 0.000 1.057 158 I HN 0.303 nan 8.210 nan 0.000 0.413 159 I N 0.499 120.917 120.570 -0.253 0.000 2.226 159 I HA -0.247 3.924 4.170 0.001 0.000 0.245 159 I C 2.540 178.591 176.117 -0.109 0.000 1.100 159 I CA 1.059 62.191 61.300 -0.280 0.000 1.374 159 I CB -0.408 37.306 38.000 -0.477 0.000 1.057 159 I HN 0.207 nan 8.210 nan 0.000 0.413 160 E N 1.104 121.281 120.200 -0.037 0.000 2.097 160 E HA -0.277 4.073 4.350 0.001 0.000 0.196 160 E C 1.947 178.538 176.600 -0.016 0.000 1.000 160 E CA 1.932 58.327 56.400 -0.009 0.000 0.804 160 E CB -0.260 29.448 29.700 0.014 0.000 0.740 160 E HN 0.724 nan 8.360 nan 0.000 0.454 161 E N -0.051 120.131 120.200 -0.029 0.000 2.340 161 E HA -0.053 4.298 4.350 0.001 0.000 0.194 161 E C 0.455 177.054 176.600 -0.001 0.000 0.996 161 E CA 0.237 56.629 56.400 -0.013 0.000 0.869 161 E CB 0.168 29.858 29.700 -0.016 0.000 0.835 161 E HN 0.104 nan 8.360 nan 0.000 0.493 162 Q N 1.116 120.909 119.800 -0.013 0.000 3.230 162 Q HA 0.198 4.539 4.340 0.001 0.000 0.303 162 Q C -2.171 173.841 176.000 0.021 0.000 0.884 162 Q CA -1.533 54.278 55.803 0.013 0.000 0.859 162 Q CB 1.749 30.498 28.738 0.018 0.000 1.432 162 Q HN 0.183 nan 8.270 nan 0.000 0.403 163 P HA -0.090 nan 4.420 nan 0.000 0.233 163 P C 0.004 177.503 177.300 0.331 0.000 1.167 163 P CA 0.710 63.927 63.100 0.196 0.000 0.770 163 P CB 0.293 32.105 31.700 0.187 0.000 0.837 164 K N 0.535 121.050 120.400 0.192 0.000 3.095 164 K HA 0.186 4.507 4.320 0.001 0.000 0.220 164 K C 0.232 176.879 176.600 0.079 0.000 1.216 164 K CA -0.284 56.123 56.287 0.199 0.000 1.167 164 K CB 0.024 32.619 32.500 0.159 0.000 1.199 164 K HN 0.002 nan 8.250 nan 0.000 0.458 165 N N 0.411 119.095 118.700 -0.027 0.000 2.346 165 N HA 0.110 4.851 4.740 0.001 0.000 0.289 165 N C 0.160 175.525 175.510 -0.241 0.000 1.027 165 N CA -0.344 52.671 53.050 -0.059 0.000 0.864 165 N CB 0.900 39.401 38.487 0.023 0.000 1.370 165 N HN 0.033 nan 8.380 nan 0.000 0.481 166 Y N 2.062 122.242 120.300 -0.199 0.000 2.145 166 Y HA -0.193 4.358 4.550 0.001 0.000 0.286 166 Y C 2.319 178.149 175.900 -0.117 0.000 1.145 166 Y CA 1.599 59.589 58.100 -0.183 0.000 1.148 166 Y CB 0.115 38.568 38.460 -0.012 0.000 0.981 166 Y HN 0.596 nan 8.280 nan 0.000 0.507 167 Q N 0.037 119.849 119.800 0.020 0.000 2.096 167 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 167 Q C 2.455 178.131 176.000 -0.539 0.000 0.982 167 Q CA 2.197 57.845 55.803 -0.258 0.000 0.850 167 Q CB -0.703 27.824 28.738 -0.352 0.000 0.901 167 Q HN 0.518 nan 8.270 nan 0.000 0.422 168 V N -3.188 116.445 119.914 -0.467 0.000 2.427 168 V HA -0.180 3.941 4.120 0.001 0.000 0.248 168 V C 1.737 177.547 176.094 -0.474 0.000 1.051 168 V CA 1.652 63.609 62.300 -0.573 0.000 1.048 168 V CB -1.179 30.381 31.823 -0.439 0.000 0.666 168 V HN 0.363 nan 8.190 nan 0.000 0.456 169 W N 0.356 121.477 121.300 -0.298 0.000 2.381 169 W HA -0.016 4.645 4.660 0.001 0.000 0.301 169 W C 2.720 179.084 176.519 -0.258 0.000 1.205 169 W CA 1.594 58.768 57.345 -0.285 0.000 1.285 169 W CB -0.617 28.707 29.460 -0.225 0.000 1.133 169 W HN 0.424 nan 8.180 nan 0.000 0.521 170 H N -1.422 117.612 119.070 -0.060 0.000 2.387 170 H HA -0.231 4.326 4.556 0.001 0.000 0.299 170 H C 2.065 177.265 175.328 -0.213 0.000 1.090 170 H CA 2.449 58.421 56.048 -0.127 0.000 1.332 170 H CB -0.547 29.160 29.762 -0.092 0.000 1.386 170 H HN 0.188 nan 8.280 nan 0.000 0.516 171 H N 0.182 118.957 119.070 -0.491 0.000 2.353 171 H HA -0.062 4.495 4.556 0.001 0.000 0.300 171 H C 2.618 177.685 175.328 -0.436 0.000 1.090 171 H CA 1.943 57.674 56.048 -0.528 0.000 1.327 171 H CB -0.092 29.302 29.762 -0.614 0.000 1.383 171 H HN 0.272 nan 8.280 nan 0.000 0.508 172 R N 0.201 120.474 120.500 -0.379 0.000 2.081 172 R HA -0.136 4.204 4.340 0.001 0.000 0.235 172 R C 2.547 178.671 176.300 -0.292 0.000 1.131 172 R CA 1.444 57.327 56.100 -0.361 0.000 0.960 172 R CB -0.142 29.909 30.300 -0.414 0.000 0.856 172 R HN 0.273 nan 8.270 nan 0.000 0.436 173 R N 0.214 120.536 120.500 -0.297 0.000 2.080 173 R HA -0.122 4.219 4.340 0.001 0.000 0.236 173 R C 2.085 178.153 176.300 -0.388 0.000 1.137 173 R CA 1.889 57.803 56.100 -0.309 0.000 0.943 173 R CB -0.370 29.619 30.300 -0.518 0.000 0.846 173 R HN 0.162 nan 8.270 nan 0.000 0.431 174 V N 1.748 121.289 119.914 -0.621 0.000 2.392 174 V HA -0.275 3.845 4.120 0.001 0.000 0.249 174 V C 2.461 178.031 176.094 -0.874 0.000 1.059 174 V CA 1.694 63.511 62.300 -0.805 0.000 1.051 174 V CB -0.417 30.783 31.823 -1.038 0.000 0.658 174 V HN 0.337 nan 8.190 nan 0.000 0.455 175 L N -0.656 120.165 121.223 -0.669 0.000 2.017 175 L HA -0.144 4.197 4.340 0.001 0.000 0.208 175 L C 2.489 179.309 176.870 -0.083 0.000 1.073 175 L CA 1.228 55.848 54.840 -0.366 0.000 0.745 175 L CB -0.679 41.209 42.059 -0.286 0.000 0.894 175 L HN 0.193 nan 8.230 nan 0.000 0.432 176 V N -0.125 119.774 119.914 -0.025 0.000 2.407 176 V HA -0.276 3.845 4.120 0.001 0.000 0.248 176 V C 2.369 178.627 176.094 0.272 0.000 1.055 176 V CA 1.738 64.127 62.300 0.148 0.000 1.049 176 V CB -0.490 31.504 31.823 0.285 0.000 0.662 176 V HN 0.451 nan 8.190 nan 0.000 0.455 177 E N -1.006 119.341 120.200 0.246 0.000 2.051 177 E HA -0.233 4.118 4.350 0.001 0.000 0.192 177 E C 2.137 178.931 176.600 0.324 0.000 0.991 177 E CA 1.659 58.239 56.400 0.300 0.000 0.799 177 E CB -0.184 29.621 29.700 0.176 0.000 0.748 177 E HN 0.644 nan 8.360 nan 0.000 0.449 178 W N 0.668 122.022 121.300 0.090 0.000 2.358 178 W HA -0.094 4.567 4.660 0.001 0.000 0.303 178 W C 2.016 178.568 176.519 0.056 0.000 1.208 178 W CA 0.755 58.131 57.345 0.053 0.000 1.274 178 W CB -0.846 28.621 29.460 0.011 0.000 1.138 178 W HN 0.113 nan 8.180 nan 0.000 0.515 179 L N 0.035 121.434 121.223 0.294 0.000 2.418 179 L HA -0.007 4.334 4.340 0.001 0.000 0.218 179 L C 1.109 178.072 176.870 0.155 0.000 1.125 179 L CA 0.615 55.561 54.840 0.177 0.000 0.835 179 L CB -0.557 41.575 42.059 0.122 0.000 0.953 179 L HN -0.084 nan 8.230 nan 0.000 0.454 180 K N 0.656 121.185 120.400 0.214 0.000 3.077 180 K HA -0.227 4.094 4.320 0.001 0.000 0.264 180 K C -0.391 176.296 176.600 0.145 0.000 1.008 180 K CA 0.696 57.137 56.287 0.257 0.000 0.740 180 K CB -1.462 31.165 32.500 0.211 0.000 1.273 180 K HN 0.230 nan 8.250 nan 0.000 0.477 181 D N 0.025 120.437 120.400 0.020 0.000 2.476 181 D HA 0.213 4.854 4.640 0.001 0.000 0.251 181 D C -2.167 173.964 176.300 -0.281 0.000 1.291 181 D CA -2.032 51.896 54.000 -0.120 0.000 0.939 181 D CB 1.430 42.204 40.800 -0.043 0.000 1.221 181 D HN -0.106 nan 8.370 nan 0.000 0.567 182 P HA 0.109 nan 4.420 nan 0.000 0.272 182 P C 0.731 177.846 177.300 -0.307 0.000 1.408 182 P CA -0.069 62.679 63.100 -0.587 0.000 0.996 182 P CB 0.236 31.210 31.700 -1.211 0.000 1.481 183 S N -0.484 115.092 115.700 -0.208 0.000 2.507 183 S HA -0.106 4.365 4.470 0.001 0.000 0.235 183 S C 1.598 176.147 174.600 -0.084 0.000 0.988 183 S CA 0.739 58.862 58.200 -0.129 0.000 0.944 183 S CB -0.688 62.458 63.200 -0.091 0.000 0.762 183 S HN 0.236 nan 8.310 nan 0.000 0.526 184 Q N -0.371 119.386 119.800 -0.071 0.000 2.281 184 Q HA 0.210 4.550 4.340 0.001 0.000 0.215 184 Q C 1.393 177.411 176.000 0.031 0.000 0.867 184 Q CA -0.057 55.733 55.803 -0.023 0.000 0.940 184 Q CB 0.241 28.959 28.738 -0.033 0.000 1.111 184 Q HN 0.435 nan 8.270 nan 0.000 0.513 185 E N 1.307 121.514 120.200 0.011 0.000 2.028 185 E HA -0.102 4.249 4.350 0.001 0.000 0.190 185 E C 2.032 178.695 176.600 0.106 0.000 0.984 185 E CA 0.899 57.366 56.400 0.112 0.000 0.800 185 E CB -0.113 29.622 29.700 0.058 0.000 0.758 185 E HN 0.337 nan 8.360 nan 0.000 0.448 186 L N 0.898 122.105 121.223 -0.027 0.000 2.083 186 L HA -0.173 4.168 4.340 0.001 0.000 0.209 186 L C 2.660 179.457 176.870 -0.122 0.000 1.083 186 L CA 1.396 56.166 54.840 -0.116 0.000 0.752 186 L CB -0.410 41.545 42.059 -0.172 0.000 0.899 186 L HN 0.194 nan 8.230 nan 0.000 0.433 187 E N 0.273 120.444 120.200 -0.049 0.000 2.072 187 E HA -0.251 4.100 4.350 0.001 0.000 0.190 187 E C 2.199 178.810 176.600 0.018 0.000 0.982 187 E CA 1.059 57.441 56.400 -0.030 0.000 0.803 187 E CB -0.111 29.589 29.700 -0.000 0.000 0.755 187 E HN 0.359 nan 8.360 nan 0.000 0.453 188 F N 1.636 121.561 119.950 -0.041 0.000 2.075 188 F HA -0.169 4.359 4.527 0.001 0.000 0.297 188 F C 1.948 177.750 175.800 0.002 0.000 1.113 188 F CA 1.619 59.607 58.000 -0.020 0.000 1.218 188 F CB -0.320 38.673 39.000 -0.012 0.000 0.984 188 F HN -0.005 nan 8.300 nan 0.000 0.472 189 I N 0.644 121.126 120.570 -0.147 0.000 2.208 189 I HA -0.328 3.842 4.170 0.001 0.000 0.245 189 I C 2.749 178.683 176.117 -0.304 0.000 1.097 189 I CA 1.260 62.415 61.300 -0.240 0.000 1.363 189 I CB -1.095 36.871 38.000 -0.056 0.000 1.051 189 I HN 0.290 nan 8.210 nan 0.000 0.413 190 A N 0.451 123.125 122.820 -0.242 0.000 1.948 190 A HA -0.341 3.980 4.320 0.001 0.000 0.220 190 A C 1.988 179.498 177.584 -0.124 0.000 1.177 190 A CA 2.541 54.486 52.037 -0.154 0.000 0.636 190 A CB -0.817 18.107 19.000 -0.127 0.000 0.815 190 A HN 0.487 nan 8.150 nan 0.000 0.449 191 D N -0.576 119.715 120.400 -0.181 0.000 2.117 191 D HA -0.125 4.515 4.640 0.001 0.000 0.198 191 D C 1.759 177.942 176.300 -0.194 0.000 0.982 191 D CA 1.188 55.092 54.000 -0.160 0.000 0.828 191 D CB -0.086 40.623 40.800 -0.152 0.000 0.967 191 D HN 0.306 nan 8.370 nan 0.000 0.464 192 I N 0.519 120.897 120.570 -0.320 0.000 2.226 192 I HA -0.197 3.973 4.170 0.001 0.000 0.245 192 I C 2.310 178.341 176.117 -0.143 0.000 1.100 192 I CA 0.907 62.070 61.300 -0.228 0.000 1.374 192 I CB -0.983 36.884 38.000 -0.223 0.000 1.057 192 I HN 0.235 nan 8.210 nan 0.000 0.413 193 L N 0.335 121.447 121.223 -0.184 0.000 2.275 193 L HA -0.150 4.190 4.340 0.001 0.000 0.215 193 L C 2.246 179.083 176.870 -0.056 0.000 1.119 193 L CA 0.761 55.508 54.840 -0.156 0.000 0.790 193 L CB -0.636 41.269 42.059 -0.257 0.000 0.919 193 L HN 0.399 nan 8.230 nan 0.000 0.443 194 N N 0.065 118.735 118.700 -0.050 0.000 2.396 194 N HA -0.170 4.571 4.740 0.001 0.000 0.180 194 N C 1.607 177.109 175.510 -0.013 0.000 1.028 194 N CA 0.909 53.947 53.050 -0.019 0.000 0.893 194 N CB 0.285 38.761 38.487 -0.017 0.000 0.967 194 N HN 0.539 nan 8.380 nan 0.000 0.440 195 Q N -0.838 118.949 119.800 -0.022 0.000 2.349 195 Q HA 0.053 4.394 4.340 0.001 0.000 0.209 195 Q C -0.439 175.567 176.000 0.011 0.000 0.920 195 Q CA 0.490 56.290 55.803 -0.005 0.000 0.901 195 Q CB 0.660 29.392 28.738 -0.010 0.000 1.021 195 Q HN 0.089 nan 8.270 nan 0.000 0.519 196 D N -0.744 119.662 120.400 0.009 0.000 2.336 196 D HA 0.287 4.928 4.640 0.001 0.000 0.248 196 D C -0.510 175.816 176.300 0.045 0.000 1.326 196 D CA -0.301 53.720 54.000 0.036 0.000 0.973 196 D CB 1.242 42.070 40.800 0.048 0.000 1.255 196 D HN 0.074 nan 8.370 nan 0.000 0.558 197 A N 3.574 126.442 122.820 0.080 0.000 2.239 197 A HA -0.004 4.317 4.320 0.001 0.000 0.209 197 A C 1.307 179.092 177.584 0.336 0.000 1.171 197 A CA 0.735 52.859 52.037 0.146 0.000 0.768 197 A CB 0.030 19.110 19.000 0.134 0.000 0.790 197 A HN 0.463 nan 8.150 nan 0.000 0.478 198 K N -0.180 120.377 120.400 0.262 0.000 2.447 198 K HA 0.088 4.409 4.320 0.001 0.000 0.205 198 K C 0.070 176.845 176.600 0.291 0.000 1.059 198 K CA -0.412 56.073 56.287 0.329 0.000 1.065 198 K CB 0.299 32.909 32.500 0.184 0.000 0.885 198 K HN 0.309 nan 8.250 nan 0.000 0.545 199 N N 1.450 120.252 118.700 0.171 0.000 2.417 199 N HA -0.128 4.613 4.740 0.001 0.000 0.272 199 N C 0.508 176.062 175.510 0.073 0.000 1.304 199 N CA 0.516 53.617 53.050 0.085 0.000 0.906 199 N CB 0.278 38.770 38.487 0.009 0.000 1.135 199 N HN 0.188 nan 8.380 nan 0.000 0.483 200 Y N 4.752 125.004 120.300 -0.081 0.000 2.165 200 Y HA -0.240 4.311 4.550 0.001 0.000 0.286 200 Y C 2.124 177.814 175.900 -0.349 0.000 1.155 200 Y CA 1.721 59.714 58.100 -0.177 0.000 1.164 200 Y CB 0.027 38.304 38.460 -0.305 0.000 0.978 200 Y HN 0.709 nan 8.280 nan 0.000 0.513 201 H N -1.125 117.789 119.070 -0.260 0.000 2.387 201 H HA -0.098 4.458 4.556 0.001 0.000 0.299 201 H C 2.330 176.999 175.328 -1.099 0.000 1.090 201 H CA 1.144 56.761 56.048 -0.718 0.000 1.332 201 H CB -0.684 28.407 29.762 -1.118 0.000 1.386 201 H HN 0.490 nan 8.280 nan 0.000 0.516 202 A N 0.956 123.228 122.820 -0.914 0.000 1.865 202 A HA -0.190 4.131 4.320 0.001 0.000 0.217 202 A C 2.318 179.594 177.584 -0.514 0.000 1.191 202 A CA 1.482 53.001 52.037 -0.864 0.000 0.623 202 A CB -1.257 17.420 19.000 -0.539 0.000 0.826 202 A HN 0.447 nan 8.150 nan 0.000 0.444 203 W N -0.386 120.711 121.300 -0.338 0.000 2.363 203 W HA -0.147 4.514 4.660 0.001 0.000 0.296 203 W C 2.665 178.996 176.519 -0.314 0.000 1.212 203 W CA 1.412 58.582 57.345 -0.293 0.000 1.260 203 W CB -0.184 29.075 29.460 -0.336 0.000 1.131 203 W HN 0.534 nan 8.180 nan 0.000 0.530 204 Q N -0.420 119.289 119.800 -0.151 0.000 2.084 204 Q HA -0.299 4.041 4.340 0.001 0.000 0.202 204 Q C 2.103 178.114 176.000 0.017 0.000 0.978 204 Q CA 2.040 57.775 55.803 -0.113 0.000 0.844 204 Q CB -0.396 28.278 28.738 -0.106 0.000 0.898 204 Q HN 0.368 nan 8.270 nan 0.000 0.426 205 H N 0.114 119.110 119.070 -0.123 0.000 2.353 205 H HA -0.047 4.509 4.556 0.001 0.000 0.300 205 H C 2.066 177.485 175.328 0.151 0.000 1.090 205 H CA 1.981 58.065 56.048 0.060 0.000 1.327 205 H CB 0.093 29.891 29.762 0.059 0.000 1.383 205 H HN 0.143 nan 8.280 nan 0.000 0.508 206 R N 0.012 120.517 120.500 0.009 0.000 2.081 206 R HA -0.144 4.196 4.340 0.001 0.000 0.235 206 R C 2.341 178.613 176.300 -0.047 0.000 1.131 206 R CA 1.889 57.962 56.100 -0.045 0.000 0.960 206 R CB 0.007 30.269 30.300 -0.063 0.000 0.856 206 R HN 0.518 nan 8.270 nan 0.000 0.436 207 Q N -1.104 118.653 119.800 -0.071 0.000 2.084 207 Q HA -0.236 4.105 4.340 0.001 0.000 0.202 207 Q C 1.762 177.777 176.000 0.025 0.000 0.978 207 Q CA 1.743 57.438 55.803 -0.181 0.000 0.844 207 Q CB -0.277 28.142 28.738 -0.532 0.000 0.898 207 Q HN 0.475 nan 8.270 nan 0.000 0.426 208 W N 0.940 122.186 121.300 -0.089 0.000 2.355 208 W HA -0.221 4.440 4.660 0.001 0.000 0.309 208 W C 1.892 178.389 176.519 -0.036 0.000 1.206 208 W CA 1.458 58.784 57.345 -0.033 0.000 1.284 208 W CB -0.349 29.102 29.460 -0.015 0.000 1.145 208 W HN -0.170 nan 8.180 nan 0.000 0.502 209 V N 1.308 121.165 119.914 -0.094 0.000 2.295 209 V HA -0.340 3.781 4.120 0.001 0.000 0.246 209 V C 2.257 178.220 176.094 -0.218 0.000 1.049 209 V CA 2.223 64.391 62.300 -0.221 0.000 1.024 209 V CB -0.952 30.784 31.823 -0.145 0.000 0.648 209 V HN 0.237 nan 8.190 nan 0.000 0.447 210 I N -0.469 119.940 120.570 -0.269 0.000 2.226 210 I HA -0.307 3.864 4.170 0.001 0.000 0.245 210 I C 2.648 178.359 176.117 -0.677 0.000 1.100 210 I CA 1.864 62.870 61.300 -0.490 0.000 1.374 210 I CB -0.270 37.412 38.000 -0.530 0.000 1.057 210 I HN 0.382 nan 8.210 nan 0.000 0.413 211 Q N 0.589 120.143 119.800 -0.411 0.000 2.049 211 Q HA -0.200 4.141 4.340 0.001 0.000 0.198 211 Q C 2.132 177.999 176.000 -0.221 0.000 0.971 211 Q CA 1.303 57.005 55.803 -0.168 0.000 0.833 211 Q CB 0.177 28.991 28.738 0.126 0.000 0.896 211 Q HN 0.318 nan 8.270 nan 0.000 0.434 212 E N -0.352 119.563 120.200 -0.474 0.000 2.150 212 E HA -0.129 4.221 4.350 0.001 0.000 0.193 212 E C 1.164 177.325 176.600 -0.732 0.000 0.985 212 E CA 0.958 56.939 56.400 -0.699 0.000 0.814 212 E CB 0.065 29.013 29.700 -1.253 0.000 0.752 212 E HN 0.410 nan 8.360 nan 0.000 0.466 213 F N 0.005 119.744 119.950 -0.352 0.000 2.653 213 F HA 0.291 4.819 4.527 0.001 0.000 0.304 213 F C 0.176 175.864 175.800 -0.187 0.000 1.092 213 F CA -0.378 57.478 58.000 -0.240 0.000 1.279 213 F CB 0.264 39.114 39.000 -0.249 0.000 1.044 213 F HN -0.301 nan 8.300 nan 0.000 0.564 214 R N 1.221 121.665 120.500 -0.092 0.000 3.146 214 R HA -0.184 4.157 4.340 0.001 0.000 0.250 214 R C -0.886 175.343 176.300 -0.118 0.000 0.912 214 R CA 0.235 56.310 56.100 -0.042 0.000 0.633 214 R CB -2.315 28.071 30.300 0.142 0.000 1.180 214 R HN 0.345 nan 8.270 nan 0.000 0.464 215 L N -0.045 120.947 121.223 -0.385 0.000 2.843 215 L HA 0.212 4.553 4.340 0.001 0.000 0.234 215 L C 0.910 177.623 176.870 -0.261 0.000 1.264 215 L CA -0.340 54.358 54.840 -0.236 0.000 1.052 215 L CB 0.032 41.972 42.059 -0.199 0.000 1.372 215 L HN 0.337 nan 8.230 nan 0.000 0.466 216 W N -0.815 120.487 121.300 0.002 0.000 2.737 216 W HA 0.027 4.688 4.660 0.001 0.000 0.262 216 W C 1.700 178.215 176.519 -0.006 0.000 1.282 216 W CA -0.177 57.166 57.345 -0.004 0.000 1.386 216 W CB 0.188 29.626 29.460 -0.037 0.000 1.099 216 W HN 0.324 nan 8.180 nan 0.000 0.621 217 D N 0.201 120.712 120.400 0.184 0.000 2.221 217 D HA -0.154 4.487 4.640 0.001 0.000 0.204 217 D C 1.345 177.691 176.300 0.078 0.000 0.982 217 D CA 1.211 55.278 54.000 0.111 0.000 0.857 217 D CB -0.316 40.526 40.800 0.071 0.000 0.934 217 D HN 0.207 nan 8.370 nan 0.000 0.475 218 N N -0.211 118.530 118.700 0.068 0.000 2.184 218 N HA -0.023 4.717 4.740 0.001 0.000 0.206 218 N C 1.250 176.816 175.510 0.092 0.000 1.151 218 N CA 0.036 53.121 53.050 0.058 0.000 0.878 218 N CB 0.851 39.355 38.487 0.027 0.000 1.014 218 N HN 0.076 nan 8.380 nan 0.000 0.512 219 E N 1.075 121.348 120.200 0.121 0.000 2.107 219 E HA -0.022 4.328 4.350 0.001 0.000 0.191 219 E C 1.701 178.419 176.600 0.197 0.000 0.982 219 E CA 0.518 57.027 56.400 0.182 0.000 0.809 219 E CB -0.084 29.743 29.700 0.212 0.000 0.756 219 E HN 0.095 nan 8.360 nan 0.000 0.459 220 L N 0.971 122.269 121.223 0.125 0.000 2.083 220 L HA -0.159 4.182 4.340 0.001 0.000 0.209 220 L C 2.357 179.239 176.870 0.020 0.000 1.083 220 L CA 2.033 56.904 54.840 0.050 0.000 0.752 220 L CB -0.739 41.322 42.059 0.002 0.000 0.899 220 L HN 0.282 nan 8.230 nan 0.000 0.433 221 Q N -1.939 117.889 119.800 0.048 0.000 2.050 221 Q HA -0.304 4.037 4.340 0.001 0.000 0.202 221 Q C 2.300 178.342 176.000 0.070 0.000 0.980 221 Q CA 2.125 57.950 55.803 0.036 0.000 0.840 221 Q CB -0.457 28.311 28.738 0.049 0.000 0.898 221 Q HN 0.604 nan 8.270 nan 0.000 0.424 222 Y N 0.354 120.655 120.300 0.002 0.000 2.165 222 Y HA -0.232 4.319 4.550 0.001 0.000 0.286 222 Y C 2.019 177.931 175.900 0.019 0.000 1.155 222 Y CA 1.543 59.654 58.100 0.017 0.000 1.164 222 Y CB -0.366 38.118 38.460 0.039 0.000 0.978 222 Y HN -0.026 nan 8.280 nan 0.000 0.513 223 V N 0.453 120.374 119.914 0.011 0.000 2.287 223 V HA -0.317 3.804 4.120 0.001 0.000 0.248 223 V C 2.057 178.019 176.094 -0.220 0.000 1.053 223 V CA 2.279 64.507 62.300 -0.119 0.000 1.027 223 V CB -0.659 31.115 31.823 -0.083 0.000 0.646 223 V HN 0.377 nan 8.190 nan 0.000 0.447 224 D N -0.718 119.575 120.400 -0.180 0.000 2.144 224 D HA -0.203 4.438 4.640 0.001 0.000 0.199 224 D C 2.166 178.376 176.300 -0.150 0.000 0.984 224 D CA 1.422 55.310 54.000 -0.186 0.000 0.834 224 D CB -0.206 40.501 40.800 -0.156 0.000 0.955 224 D HN 0.571 nan 8.370 nan 0.000 0.465 225 Q N 0.185 119.894 119.800 -0.151 0.000 2.050 225 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 225 Q C 2.304 178.200 176.000 -0.174 0.000 0.980 225 Q CA 0.895 56.613 55.803 -0.141 0.000 0.840 225 Q CB -0.085 28.573 28.738 -0.134 0.000 0.898 225 Q HN 0.282 nan 8.270 nan 0.000 0.424 226 L N 0.428 121.491 121.223 -0.267 0.000 2.141 226 L HA -0.152 4.188 4.340 0.001 0.000 0.209 226 L C 2.427 179.205 176.870 -0.154 0.000 1.094 226 L CA 0.568 55.279 54.840 -0.215 0.000 0.763 226 L CB -0.307 41.605 42.059 -0.246 0.000 0.908 226 L HN 0.340 nan 8.230 nan 0.000 0.437 227 L N -0.541 120.563 121.223 -0.198 0.000 2.131 227 L HA -0.199 4.141 4.340 0.001 0.000 0.210 227 L C 2.751 179.571 176.870 -0.083 0.000 1.092 227 L CA 0.977 55.701 54.840 -0.192 0.000 0.759 227 L CB -0.470 41.411 42.059 -0.297 0.000 0.903 227 L HN 0.222 nan 8.230 nan 0.000 0.435 228 K N 0.473 120.831 120.400 -0.069 0.000 2.026 228 K HA -0.180 4.141 4.320 0.001 0.000 0.208 228 K C 1.939 178.526 176.600 -0.022 0.000 1.048 228 K CA 1.543 57.812 56.287 -0.031 0.000 0.929 228 K CB -0.137 32.345 32.500 -0.031 0.000 0.713 228 K HN 0.443 nan 8.250 nan 0.000 0.439 229 E N 0.110 120.289 120.200 -0.034 0.000 2.110 229 E HA -0.142 4.209 4.350 0.001 0.000 0.193 229 E C 0.245 176.846 176.600 0.001 0.000 0.988 229 E CA 0.810 57.200 56.400 -0.017 0.000 0.804 229 E CB 0.120 29.805 29.700 -0.025 0.000 0.745 229 E HN 0.117 nan 8.360 nan 0.000 0.458 230 D N -0.399 120.001 120.400 0.000 0.000 2.319 230 D HA 0.014 4.655 4.640 0.001 0.000 0.237 230 D C -0.165 176.163 176.300 0.047 0.000 1.353 230 D CA -0.203 53.815 54.000 0.030 0.000 0.992 230 D CB 1.469 42.292 40.800 0.040 0.000 1.368 230 D HN -0.120 nan 8.370 nan 0.000 0.564 231 V N 4.501 124.459 119.914 0.074 0.000 3.241 231 V HA -0.006 4.115 4.120 0.001 0.000 0.269 231 V C 1.631 177.908 176.094 0.306 0.000 1.151 231 V CA 1.367 63.759 62.300 0.153 0.000 1.158 231 V CB -0.345 31.562 31.823 0.140 0.000 0.764 231 V HN 0.397 nan 8.190 nan 0.000 0.508 232 R N 0.425 121.039 120.500 0.191 0.000 2.317 232 R HA 0.130 4.471 4.340 0.001 0.000 0.208 232 R C 0.648 177.054 176.300 0.176 0.000 0.914 232 R CA -0.164 56.039 56.100 0.172 0.000 1.060 232 R CB -0.162 30.200 30.300 0.104 0.000 1.015 232 R HN 0.337 nan 8.270 nan 0.000 0.498 233 N N 1.625 120.436 118.700 0.185 0.000 2.421 233 N HA -0.048 4.692 4.740 0.001 0.000 0.260 233 N C 0.391 176.007 175.510 0.177 0.000 1.173 233 N CA 0.181 53.307 53.050 0.127 0.000 0.960 233 N CB 0.553 39.077 38.487 0.062 0.000 1.273 233 N HN 0.029 nan 8.380 nan 0.000 0.497 234 N N 1.607 120.385 118.700 0.131 0.000 2.205 234 N HA -0.104 4.637 4.740 0.001 0.000 0.186 234 N C 1.167 176.662 175.510 -0.026 0.000 1.015 234 N CA 1.224 54.338 53.050 0.107 0.000 0.862 234 N CB 0.246 38.751 38.487 0.029 0.000 0.986 234 N HN 0.360 nan 8.380 nan 0.000 0.429 235 S N -0.993 114.604 115.700 -0.172 0.000 2.382 235 S HA -0.084 4.387 4.470 0.001 0.000 0.228 235 S C 1.918 176.064 174.600 -0.757 0.000 1.027 235 S CA 1.032 58.902 58.200 -0.549 0.000 0.991 235 S CB -0.195 62.570 63.200 -0.724 0.000 0.823 235 S HN 0.190 nan 8.310 nan 0.000 0.469 236 V N -0.305 119.320 119.914 -0.482 0.000 2.453 236 V HA -0.113 4.008 4.120 0.001 0.000 0.247 236 V C 1.826 177.705 176.094 -0.357 0.000 1.048 236 V CA 1.191 63.213 62.300 -0.463 0.000 1.049 236 V CB -0.799 30.840 31.823 -0.306 0.000 0.672 236 V HN 0.573 nan 8.190 nan 0.000 0.457 237 W N 0.676 121.824 121.300 -0.253 0.000 2.363 237 W HA -0.164 4.497 4.660 0.001 0.000 0.296 237 W C 2.490 178.913 176.519 -0.161 0.000 1.212 237 W CA 1.681 58.872 57.345 -0.257 0.000 1.260 237 W CB -0.555 28.772 29.460 -0.223 0.000 1.131 237 W HN 0.311 nan 8.180 nan 0.000 0.530 238 N N 0.224 118.947 118.700 0.038 0.000 2.142 238 N HA -0.245 4.495 4.740 0.001 0.000 0.186 238 N C 1.747 177.293 175.510 0.060 0.000 1.023 238 N CA 1.677 54.744 53.050 0.028 0.000 0.852 238 N CB -0.330 38.090 38.487 -0.112 0.000 0.998 238 N HN 0.014 nan 8.380 nan 0.000 0.424 239 Q N 0.661 120.385 119.800 -0.127 0.000 2.167 239 Q HA -0.036 4.305 4.340 0.001 0.000 0.202 239 Q C 2.057 178.171 176.000 0.191 0.000 0.970 239 Q CA 1.260 57.070 55.803 0.012 0.000 0.855 239 Q CB -0.192 28.443 28.738 -0.171 0.000 0.911 239 Q HN 0.347 nan 8.270 nan 0.000 0.438 240 R N -1.096 119.444 120.500 0.067 0.000 2.073 240 R HA -0.190 4.151 4.340 0.001 0.000 0.234 240 R C 2.327 178.785 176.300 0.263 0.000 1.134 240 R CA 1.542 57.682 56.100 0.067 0.000 0.952 240 R CB -0.462 29.741 30.300 -0.163 0.000 0.850 240 R HN 0.481 nan 8.270 nan 0.000 0.433 241 H N -0.293 118.972 119.070 0.326 0.000 2.387 241 H HA -0.184 4.372 4.556 0.001 0.000 0.299 241 H C 1.811 177.362 175.328 0.373 0.000 1.090 241 H CA 1.921 58.261 56.048 0.485 0.000 1.332 241 H CB -0.247 29.795 29.762 0.468 0.000 1.386 241 H HN 0.253 nan 8.280 nan 0.000 0.516 242 F N 0.957 121.116 119.950 0.348 0.000 2.102 242 F HA -0.188 4.340 4.527 0.001 0.000 0.298 242 F C 2.400 178.346 175.800 0.244 0.000 1.105 242 F CA 1.415 59.590 58.000 0.293 0.000 1.239 242 F CB -0.682 38.468 39.000 0.249 0.000 0.991 242 F HN -0.051 nan 8.300 nan 0.000 0.474 243 V N 0.907 120.948 119.914 0.212 0.000 2.307 243 V HA -0.303 3.818 4.120 0.001 0.000 0.245 243 V C 2.451 178.445 176.094 -0.168 0.000 1.045 243 V CA 2.189 64.547 62.300 0.097 0.000 1.024 243 V CB -0.592 31.364 31.823 0.222 0.000 0.651 243 V HN 0.375 nan 8.190 nan 0.000 0.449 244 I N -0.111 120.366 120.570 -0.155 0.000 2.226 244 I HA -0.205 3.965 4.170 0.001 0.000 0.245 244 I C 2.568 178.427 176.117 -0.431 0.000 1.100 244 I CA 1.473 62.564 61.300 -0.349 0.000 1.374 244 I CB -0.466 37.232 38.000 -0.503 0.000 1.057 244 I HN 0.239 nan 8.210 nan 0.000 0.413 245 S N 0.746 116.261 115.700 -0.308 0.000 2.402 245 S HA -0.148 4.323 4.470 0.001 0.000 0.233 245 S C 1.509 175.920 174.600 -0.316 0.000 1.030 245 S CA 1.270 59.341 58.200 -0.214 0.000 1.003 245 S CB -0.298 62.868 63.200 -0.056 0.000 0.813 245 S HN 0.474 nan 8.310 nan 0.000 0.477 246 N N 0.347 118.734 118.700 -0.522 0.000 2.230 246 N HA 0.087 4.828 4.740 0.001 0.000 0.202 246 N C 1.026 176.014 175.510 -0.871 0.000 1.119 246 N CA 0.703 53.299 53.050 -0.756 0.000 0.851 246 N CB 0.677 38.449 38.487 -1.192 0.000 0.990 246 N HN 0.589 nan 8.380 nan 0.000 0.497 247 T N -2.399 111.781 114.554 -0.624 0.000 3.330 247 T HA -0.007 4.344 4.350 0.001 0.000 0.185 247 T C 1.992 176.494 174.700 -0.330 0.000 0.874 247 T CA 0.753 62.557 62.100 -0.492 0.000 1.268 247 T CB -0.661 67.972 68.868 -0.391 0.000 1.866 247 T HN 0.020 nan 8.240 nan 0.000 0.395 248 T N -0.546 113.834 114.554 -0.291 0.000 2.942 248 T HA 0.448 4.798 4.350 0.001 0.000 0.265 248 T C 1.470 176.028 174.700 -0.237 0.000 1.062 248 T CA 0.839 62.799 62.100 -0.234 0.000 1.139 248 T CB -1.165 67.575 68.868 -0.213 0.000 0.883 248 T HN 1.611 nan 8.240 nan 0.000 0.468 249 G N 0.384 108.994 108.800 -0.317 0.000 2.757 249 G HA2 -0.157 3.804 3.960 0.001 0.000 0.638 249 G HA3 -0.157 3.804 3.960 0.001 0.000 0.638 249 G C -0.263 174.434 174.900 -0.339 0.000 1.344 249 G CA -0.186 44.755 45.100 -0.264 0.000 0.855 249 G HN 0.365 nan 8.290 nan 0.000 0.537 250 Y N 0.125 120.370 120.300 -0.091 0.000 2.507 250 Y HA 0.363 4.914 4.550 0.001 0.000 0.254 250 Y C 2.659 178.542 175.900 -0.029 0.000 1.171 250 Y CA 0.869 58.930 58.100 -0.065 0.000 1.238 250 Y CB 1.012 39.428 38.460 -0.073 0.000 1.148 250 Y HN 0.422 nan 8.280 nan 0.000 0.525 251 S N -0.664 115.082 115.700 0.076 0.000 2.425 251 S HA -0.119 4.352 4.470 0.001 0.000 0.225 251 S C 0.381 175.000 174.600 0.031 0.000 1.024 251 S CA 0.290 58.524 58.200 0.057 0.000 0.951 251 S CB -0.256 62.963 63.200 0.032 0.000 0.796 251 S HN 0.415 nan 8.310 nan 0.000 0.498 252 D N 1.339 121.735 120.400 -0.006 0.000 2.426 252 D HA 0.023 4.663 4.640 0.001 0.000 0.261 252 D C 1.126 177.429 176.300 0.007 0.000 1.245 252 D CA 0.182 54.172 54.000 -0.016 0.000 0.917 252 D CB 0.460 41.227 40.800 -0.054 0.000 1.123 252 D HN 0.107 nan 8.370 nan 0.000 0.508 253 R N 3.189 123.702 120.500 0.022 0.000 2.091 253 R HA -0.189 4.152 4.340 0.001 0.000 0.238 253 R C 2.127 178.444 176.300 0.027 0.000 1.136 253 R CA 1.364 57.488 56.100 0.040 0.000 0.959 253 R CB -0.244 30.081 30.300 0.041 0.000 0.856 253 R HN 0.553 nan 8.270 nan 0.000 0.437 254 A N 0.663 123.488 122.820 0.008 0.000 1.883 254 A HA -0.151 4.169 4.320 0.001 0.000 0.217 254 A C 2.368 179.949 177.584 -0.005 0.000 1.186 254 A CA 1.652 53.689 52.037 0.000 0.000 0.624 254 A CB -0.620 18.373 19.000 -0.012 0.000 0.822 254 A HN 0.129 nan 8.150 nan 0.000 0.444 255 V N -0.364 119.536 119.914 -0.024 0.000 2.261 255 V HA -0.225 3.896 4.120 0.001 0.000 0.246 255 V C 2.480 178.576 176.094 0.004 0.000 1.047 255 V CA 1.942 64.215 62.300 -0.046 0.000 1.015 255 V CB -0.849 30.901 31.823 -0.120 0.000 0.642 255 V HN 0.588 nan 8.190 nan 0.000 0.446 256 L N 0.658 121.907 121.223 0.043 0.000 2.043 256 L HA -0.214 4.127 4.340 0.001 0.000 0.212 256 L C 2.450 179.359 176.870 0.064 0.000 1.075 256 L CA 2.613 57.514 54.840 0.102 0.000 0.752 256 L CB -0.824 41.301 42.059 0.111 0.000 0.891 256 L HN 0.520 nan 8.230 nan 0.000 0.432 257 E N -0.225 120.003 120.200 0.046 0.000 2.058 257 E HA -0.291 4.060 4.350 0.001 0.000 0.194 257 E C 2.475 179.100 176.600 0.043 0.000 0.997 257 E CA 1.777 58.199 56.400 0.037 0.000 0.801 257 E CB -0.414 29.306 29.700 0.033 0.000 0.746 257 E HN 0.449 nan 8.360 nan 0.000 0.450 258 R N 0.047 120.571 120.500 0.041 0.000 2.083 258 R HA -0.187 4.153 4.340 0.001 0.000 0.237 258 R C 2.032 178.393 176.300 0.102 0.000 1.137 258 R CA 1.781 57.911 56.100 0.049 0.000 0.951 258 R CB -0.191 30.116 30.300 0.013 0.000 0.851 258 R HN 0.205 nan 8.270 nan 0.000 0.434 259 E N 0.059 120.333 120.200 0.124 0.000 2.110 259 E HA -0.127 4.224 4.350 0.001 0.000 0.193 259 E C 2.068 178.816 176.600 0.246 0.000 0.988 259 E CA 1.137 57.679 56.400 0.235 0.000 0.804 259 E CB -0.153 29.723 29.700 0.295 0.000 0.745 259 E HN 0.221 nan 8.360 nan 0.000 0.458 260 V N 1.684 121.667 119.914 0.115 0.000 2.379 260 V HA -0.218 3.902 4.120 0.001 0.000 0.245 260 V C 2.472 178.586 176.094 0.033 0.000 1.044 260 V CA 1.347 63.669 62.300 0.037 0.000 1.036 260 V CB -0.409 31.386 31.823 -0.047 0.000 0.664 260 V HN 0.187 nan 8.190 nan 0.000 0.453 261 Q N -0.674 119.158 119.800 0.053 0.000 2.030 261 Q HA -0.257 4.084 4.340 0.001 0.000 0.204 261 Q C 2.169 178.208 176.000 0.065 0.000 0.986 261 Q CA 2.332 58.157 55.803 0.036 0.000 0.843 261 Q CB -0.640 28.127 28.738 0.048 0.000 0.904 261 Q HN 0.773 nan 8.270 nan 0.000 0.420 262 Y N 1.744 122.057 120.300 0.021 0.000 2.128 262 Y HA -0.264 4.287 4.550 0.001 0.000 0.284 262 Y C 2.339 178.277 175.900 0.063 0.000 1.154 262 Y CA 2.186 60.310 58.100 0.039 0.000 1.149 262 Y CB -0.491 38.006 38.460 0.062 0.000 0.976 262 Y HN 0.096 nan 8.280 nan 0.000 0.505 263 T N 1.408 116.039 114.554 0.128 0.000 2.674 263 T HA -0.220 4.130 4.350 0.001 0.000 0.265 263 T C 2.069 176.633 174.700 -0.226 0.000 1.039 263 T CA 1.938 64.053 62.100 0.024 0.000 1.150 263 T CB -0.738 68.216 68.868 0.142 0.000 0.864 263 T HN 0.322 nan 8.240 nan 0.000 0.427 264 L N 0.736 121.823 121.223 -0.226 0.000 2.013 264 L HA -0.167 4.174 4.340 0.001 0.000 0.212 264 L C 2.827 179.527 176.870 -0.285 0.000 1.073 264 L CA 1.480 56.135 54.840 -0.309 0.000 0.753 264 L CB -0.666 41.251 42.059 -0.237 0.000 0.890 264 L HN 0.347 nan 8.230 nan 0.000 0.432 265 E N -0.138 119.929 120.200 -0.221 0.000 2.028 265 E HA -0.305 4.046 4.350 0.001 0.000 0.217 265 E C 2.198 178.645 176.600 -0.255 0.000 1.039 265 E CA 1.957 58.228 56.400 -0.215 0.000 0.882 265 E CB -0.237 29.339 29.700 -0.206 0.000 0.794 265 E HN 0.364 nan 8.360 nan 0.000 0.488 266 M N 0.157 119.561 119.600 -0.326 0.000 2.116 266 M HA -0.229 4.252 4.480 0.001 0.000 0.255 266 M C 2.410 178.577 176.300 -0.222 0.000 1.075 266 M CA 1.459 56.604 55.300 -0.257 0.000 1.087 266 M CB -1.152 31.309 32.600 -0.231 0.000 1.340 266 M HN 0.229 nan 8.290 nan 0.000 0.402 267 I N -0.269 120.099 120.570 -0.335 0.000 2.286 267 I HA -0.315 3.856 4.170 0.001 0.000 0.248 267 I C 2.384 178.351 176.117 -0.250 0.000 1.115 267 I CA 1.339 62.394 61.300 -0.408 0.000 1.392 267 I CB -0.419 37.126 38.000 -0.758 0.000 1.065 267 I HN 0.352 nan 8.210 nan 0.000 0.418 268 K N 0.341 120.577 120.400 -0.274 0.000 2.057 268 K HA -0.166 4.155 4.320 0.001 0.000 0.207 268 K C 1.954 178.526 176.600 -0.046 0.000 1.049 268 K CA 1.221 57.350 56.287 -0.263 0.000 0.931 268 K CB -0.093 32.229 32.500 -0.297 0.000 0.714 268 K HN 0.089 nan 8.250 nan 0.000 0.440 269 L N -0.136 121.052 121.223 -0.057 0.000 2.093 269 L HA -0.081 4.260 4.340 0.001 0.000 0.208 269 L C 0.625 177.520 176.870 0.042 0.000 1.085 269 L CA 1.318 56.158 54.840 0.001 0.000 0.755 269 L CB 0.168 42.211 42.059 -0.028 0.000 0.904 269 L HN -0.117 nan 8.230 nan 0.000 0.435 270 V N 0.086 120.017 119.914 0.028 0.000 2.554 270 V HA 0.209 4.329 4.120 0.001 0.000 0.258 270 V C -1.638 174.517 176.094 0.102 0.000 0.919 270 V CA -0.748 61.600 62.300 0.081 0.000 0.910 270 V CB 0.959 32.824 31.823 0.070 0.000 1.100 270 V HN 0.033 nan 8.190 nan 0.000 0.491 271 P HA -0.168 nan 4.420 nan 0.000 0.218 271 P C 0.839 178.254 177.300 0.190 0.000 1.146 271 P CA 1.588 64.774 63.100 0.143 0.000 0.820 271 P CB 0.224 31.975 31.700 0.085 0.000 0.778 272 H N -2.476 116.775 119.070 0.301 0.000 2.551 272 H HA 0.125 4.682 4.556 0.001 0.000 0.271 272 H C 0.658 176.154 175.328 0.281 0.000 0.984 272 H CA -0.312 55.954 56.048 0.363 0.000 1.164 272 H CB -0.451 29.463 29.762 0.252 0.000 1.437 272 H HN 0.022 nan 8.280 nan 0.000 0.550 273 N N 1.577 120.420 118.700 0.238 0.000 2.399 273 N HA -0.077 4.664 4.740 0.001 0.000 0.259 273 N C 1.093 176.566 175.510 -0.060 0.000 1.160 273 N CA 0.137 53.233 53.050 0.077 0.000 0.946 273 N CB 0.658 39.167 38.487 0.037 0.000 1.156 273 N HN 0.401 nan 8.380 nan 0.000 0.489 274 E N 2.229 122.288 120.200 -0.235 0.000 2.204 274 E HA -0.140 4.210 4.350 0.001 0.000 0.194 274 E C 0.906 177.333 176.600 -0.289 0.000 0.989 274 E CA 0.789 56.896 56.400 -0.488 0.000 0.824 274 E CB 0.206 29.573 29.700 -0.555 0.000 0.756 274 E HN 0.628 nan 8.360 nan 0.000 0.477 275 S N 0.341 115.857 115.700 -0.308 0.000 2.359 275 S HA -0.197 4.274 4.470 0.001 0.000 0.224 275 S C 2.019 176.120 174.600 -0.832 0.000 1.035 275 S CA 1.092 58.990 58.200 -0.504 0.000 1.018 275 S CB -0.302 62.572 63.200 -0.542 0.000 0.876 275 S HN 0.514 nan 8.310 nan 0.000 0.448 276 A N 0.452 122.729 122.820 -0.905 0.000 1.908 276 A HA -0.146 4.174 4.320 0.001 0.000 0.218 276 A C 1.856 179.115 177.584 -0.542 0.000 1.181 276 A CA 1.459 52.900 52.037 -0.993 0.000 0.627 276 A CB -1.117 17.468 19.000 -0.692 0.000 0.818 276 A HN 0.683 nan 8.150 nan 0.000 0.445 277 W N 0.389 121.483 121.300 -0.344 0.000 2.335 277 W HA -0.168 4.493 4.660 0.001 0.000 0.311 277 W C 2.185 178.666 176.519 -0.064 0.000 1.213 277 W CA 1.215 58.461 57.345 -0.165 0.000 1.274 277 W CB -0.306 29.052 29.460 -0.169 0.000 1.148 277 W HN 0.338 nan 8.180 nan 0.000 0.498 278 N N -0.914 117.828 118.700 0.070 0.000 2.188 278 N HA -0.219 4.522 4.740 0.001 0.000 0.184 278 N C 1.354 176.886 175.510 0.036 0.000 1.018 278 N CA 1.400 54.472 53.050 0.037 0.000 0.858 278 N CB -1.167 37.298 38.487 -0.037 0.000 0.989 278 N HN 0.197 nan 8.380 nan 0.000 0.426 279 Y N 1.443 121.637 120.300 -0.177 0.000 2.114 279 Y HA -0.118 4.433 4.550 0.001 0.000 0.284 279 Y C 2.263 178.154 175.900 -0.016 0.000 1.143 279 Y CA 1.032 59.077 58.100 -0.092 0.000 1.135 279 Y CB -0.683 37.685 38.460 -0.154 0.000 0.980 279 Y HN -0.002 nan 8.280 nan 0.000 0.499 280 L N 1.101 122.295 121.223 -0.047 0.000 2.013 280 L HA -0.233 4.108 4.340 0.001 0.000 0.212 280 L C 2.503 179.406 176.870 0.055 0.000 1.073 280 L CA 2.517 57.320 54.840 -0.062 0.000 0.753 280 L CB -0.874 41.137 42.059 -0.080 0.000 0.890 280 L HN 0.291 nan 8.230 nan 0.000 0.432 281 K N -1.004 119.525 120.400 0.214 0.000 2.057 281 K HA -0.115 4.206 4.320 0.001 0.000 0.207 281 K C 1.992 178.557 176.600 -0.058 0.000 1.049 281 K CA 1.389 57.733 56.287 0.096 0.000 0.931 281 K CB -0.634 31.879 32.500 0.022 0.000 0.714 281 K HN 0.469 nan 8.250 nan 0.000 0.440 282 G N 1.815 110.560 108.800 -0.093 0.000 2.422 282 G HA2 -0.195 3.765 3.960 0.001 0.000 0.218 282 G HA3 -0.195 3.765 3.960 0.001 0.000 0.218 282 G C 1.470 176.245 174.900 -0.208 0.000 1.146 282 G CA 1.024 46.040 45.100 -0.140 0.000 0.769 282 G HN 0.553 nan 8.290 nan 0.000 0.547 283 I N -2.554 117.817 120.570 -0.332 0.000 3.578 283 I HA 0.342 4.513 4.170 0.001 0.000 0.295 283 I C 1.699 177.649 176.117 -0.278 0.000 1.280 283 I CA 0.509 61.537 61.300 -0.452 0.000 1.347 283 I CB 0.062 37.654 38.000 -0.679 0.000 1.051 283 I HN 0.055 nan 8.210 nan 0.000 0.460 284 L N 0.746 121.858 121.223 -0.184 0.000 2.672 284 L HA 0.140 4.481 4.340 0.001 0.000 0.236 284 L C 2.485 179.359 176.870 0.006 0.000 1.092 284 L CA 0.210 54.969 54.840 -0.135 0.000 0.887 284 L CB -0.042 41.891 42.059 -0.210 0.000 1.168 284 L HN 0.303 nan 8.230 nan 0.000 0.502 285 Q N -0.418 119.363 119.800 -0.031 0.000 2.311 285 Q HA -0.126 4.215 4.340 0.001 0.000 0.203 285 Q C 0.859 176.869 176.000 0.016 0.000 0.954 285 Q CA 1.110 56.906 55.803 -0.011 0.000 0.885 285 Q CB -0.003 28.704 28.738 -0.053 0.000 0.963 285 Q HN 0.270 nan 8.270 nan 0.000 0.471 286 D N 1.015 121.423 120.400 0.014 0.000 2.103 286 D HA -0.072 4.569 4.640 0.001 0.000 0.199 286 D C 1.947 178.277 176.300 0.049 0.000 0.978 286 D CA 0.837 54.852 54.000 0.025 0.000 0.829 286 D CB 0.076 40.887 40.800 0.018 0.000 0.981 286 D HN 0.136 nan 8.370 nan 0.000 0.464 287 R N 0.001 120.552 120.500 0.086 0.000 2.115 287 R HA 0.178 4.519 4.340 0.001 0.000 0.230 287 R C 0.867 177.212 176.300 0.076 0.000 1.111 287 R CA 0.799 56.953 56.100 0.091 0.000 0.976 287 R CB -0.579 29.812 30.300 0.151 0.000 0.870 287 R HN 0.221 nan 8.270 nan 0.000 0.445 288 G N -0.061 108.813 108.800 0.122 0.000 3.226 288 G HA2 -0.127 3.833 3.960 0.001 0.000 0.685 288 G HA3 -0.127 3.833 3.960 0.001 0.000 0.685 288 G C 0.415 175.425 174.900 0.184 0.000 1.207 288 G CA -0.597 44.561 45.100 0.096 0.000 0.877 288 G HN 0.106 nan 8.290 nan 0.000 0.585 289 L N 1.588 122.905 121.223 0.156 0.000 2.079 289 L HA -0.148 4.192 4.340 0.001 0.000 0.210 289 L C 3.131 180.136 176.870 0.224 0.000 1.081 289 L CA 2.290 57.263 54.840 0.220 0.000 0.752 289 L CB -0.470 41.642 42.059 0.089 0.000 0.896 289 L HN 0.896 nan 8.230 nan 0.000 0.433 290 S N -0.508 115.255 115.700 0.105 0.000 2.507 290 S HA -0.212 4.258 4.470 0.001 0.000 0.235 290 S C 1.959 176.555 174.600 -0.007 0.000 0.988 290 S CA 0.670 58.905 58.200 0.058 0.000 0.944 290 S CB -0.471 62.747 63.200 0.029 0.000 0.762 290 S HN 0.407 nan 8.310 nan 0.000 0.526 291 R N 0.245 120.687 120.500 -0.095 0.000 2.237 291 R HA 0.007 4.347 4.340 0.001 0.000 0.219 291 R C -0.529 175.456 176.300 -0.526 0.000 1.080 291 R CA 0.686 56.566 56.100 -0.367 0.000 0.995 291 R CB -0.022 29.935 30.300 -0.572 0.000 0.875 291 R HN 0.558 nan 8.270 nan 0.000 0.462 292 Y N 0.406 120.724 120.300 0.029 0.000 2.842 292 Y HA 0.325 4.876 4.550 0.001 0.000 0.334 292 Y C -1.657 174.263 175.900 0.033 0.000 1.019 292 Y CA -2.701 55.418 58.100 0.031 0.000 1.258 292 Y CB 1.454 39.937 38.460 0.039 0.000 1.106 292 Y HN 0.047 nan 8.280 nan 0.000 0.545 293 P HA -0.118 nan 4.420 nan 0.000 0.221 293 P C 0.641 177.990 177.300 0.082 0.000 1.150 293 P CA 1.267 64.413 63.100 0.078 0.000 0.800 293 P CB 0.603 32.328 31.700 0.041 0.000 0.787 294 N N -0.376 118.377 118.700 0.089 0.000 2.396 294 N HA -0.061 4.680 4.740 0.001 0.000 0.180 294 N C 1.683 177.229 175.510 0.060 0.000 1.028 294 N CA 0.272 53.362 53.050 0.066 0.000 0.893 294 N CB -0.953 37.569 38.487 0.058 0.000 0.967 294 N HN 0.066 nan 8.380 nan 0.000 0.440 295 L N 0.906 122.181 121.223 0.087 0.000 1.989 295 L HA -0.111 4.229 4.340 0.001 0.000 0.211 295 L C 2.032 178.927 176.870 0.042 0.000 1.071 295 L CA 1.248 56.124 54.840 0.060 0.000 0.749 295 L CB -1.052 41.076 42.059 0.116 0.000 0.890 295 L HN 0.107 nan 8.230 nan 0.000 0.431 296 L N 0.253 121.513 121.223 0.062 0.000 1.956 296 L HA -0.285 4.056 4.340 0.001 0.000 0.216 296 L C 2.325 179.216 176.870 0.034 0.000 1.073 296 L CA 2.100 56.965 54.840 0.041 0.000 0.762 296 L CB -1.361 40.729 42.059 0.052 0.000 0.889 296 L HN 0.443 nan 8.230 nan 0.000 0.433 297 N N -0.404 118.321 118.700 0.041 0.000 2.104 297 N HA -0.233 4.508 4.740 0.001 0.000 0.190 297 N C 1.766 177.289 175.510 0.021 0.000 1.024 297 N CA 1.799 54.870 53.050 0.036 0.000 0.853 297 N CB -0.352 38.156 38.487 0.035 0.000 1.008 297 N HN 0.635 nan 8.380 nan 0.000 0.424 298 Q N 0.397 120.202 119.800 0.008 0.000 2.167 298 Q HA 0.035 4.376 4.340 0.001 0.000 0.202 298 Q C 2.233 178.218 176.000 -0.024 0.000 0.970 298 Q CA 0.650 56.444 55.803 -0.014 0.000 0.855 298 Q CB 0.004 28.723 28.738 -0.032 0.000 0.911 298 Q HN 0.397 nan 8.270 nan 0.000 0.438 299 L N 0.147 121.358 121.223 -0.019 0.000 2.072 299 L HA -0.141 4.199 4.340 0.001 0.000 0.205 299 L C 2.239 179.126 176.870 0.029 0.000 1.079 299 L CA 0.724 55.561 54.840 -0.005 0.000 0.752 299 L CB -0.347 41.707 42.059 -0.008 0.000 0.906 299 L HN 0.243 nan 8.230 nan 0.000 0.436 300 L N -0.199 121.042 121.223 0.029 0.000 2.187 300 L HA -0.249 4.092 4.340 0.001 0.000 0.213 300 L C 1.616 178.511 176.870 0.042 0.000 1.100 300 L CA 0.943 55.807 54.840 0.041 0.000 0.765 300 L CB -0.549 41.539 42.059 0.049 0.000 0.904 300 L HN 0.288 nan 8.230 nan 0.000 0.437 301 D N -0.408 120.013 120.400 0.035 0.000 2.363 301 D HA -0.002 4.638 4.640 0.001 0.000 0.226 301 D C 1.915 178.253 176.300 0.064 0.000 1.020 301 D CA 0.743 54.767 54.000 0.039 0.000 0.892 301 D CB 0.264 41.078 40.800 0.023 0.000 0.900 301 D HN 0.339 nan 8.370 nan 0.000 0.531 302 L N -0.075 121.193 121.223 0.075 0.000 2.638 302 L HA 0.076 4.417 4.340 0.001 0.000 0.232 302 L C 2.136 179.098 176.870 0.153 0.000 1.099 302 L CA -0.066 54.864 54.840 0.149 0.000 0.883 302 L CB 0.186 42.299 42.059 0.090 0.000 1.136 302 L HN -0.148 nan 8.230 nan 0.000 0.492 303 Q N 0.820 120.674 119.800 0.089 0.000 2.062 303 Q HA -0.210 4.130 4.340 0.001 0.000 0.209 303 Q C -0.341 175.686 176.000 0.045 0.000 0.996 303 Q CA 1.923 57.760 55.803 0.057 0.000 0.859 303 Q CB -1.358 27.403 28.738 0.037 0.000 0.920 303 Q HN 0.386 nan 8.270 nan 0.000 0.415 304 P HA -0.126 nan 4.420 nan 0.000 0.211 304 P C 1.187 178.475 177.300 -0.020 0.000 1.181 304 P CA 2.182 65.290 63.100 0.014 0.000 0.929 304 P CB -0.206 31.505 31.700 0.019 0.000 0.789 305 S N -3.486 112.176 115.700 -0.063 0.000 2.602 305 S HA 0.173 4.643 4.470 0.001 0.000 0.240 305 S C 0.255 174.559 174.600 -0.493 0.000 0.992 305 S CA -0.280 57.776 58.200 -0.238 0.000 0.971 305 S CB -0.890 62.134 63.200 -0.294 0.000 0.855 305 S HN 0.244 nan 8.310 nan 0.000 0.481 306 H N 0.214 119.297 119.070 0.022 0.000 2.904 306 H HA 0.436 4.993 4.556 0.001 0.000 0.242 306 H C 0.027 175.361 175.328 0.009 0.000 1.193 306 H CA -0.305 55.755 56.048 0.021 0.000 0.946 306 H CB 0.478 30.256 29.762 0.028 0.000 2.135 306 H HN 0.304 nan 8.280 nan 0.000 0.652 307 S N 1.471 117.207 115.700 0.060 0.000 2.593 307 S HA 0.524 4.995 4.470 0.001 0.000 0.269 307 S C 0.280 174.840 174.600 -0.066 0.000 1.334 307 S CA 0.233 58.441 58.200 0.014 0.000 1.015 307 S CB 0.468 63.671 63.200 0.006 0.000 0.912 307 S HN 0.545 nan 8.310 nan 0.000 0.541 308 S N 2.356 117.991 115.700 -0.108 0.000 2.578 308 S HA 0.463 4.933 4.470 0.001 0.000 0.272 308 S C -2.769 171.687 174.600 -0.240 0.000 1.145 308 S CA -0.959 57.139 58.200 -0.171 0.000 0.835 308 S CB 1.258 64.300 63.200 -0.263 0.000 1.104 308 S HN 0.445 nan 8.310 nan 0.000 0.458 309 P HA -0.029 nan 4.420 nan 0.000 0.225 309 P C 0.879 177.940 177.300 -0.398 0.000 1.148 309 P CA 1.107 63.995 63.100 -0.352 0.000 0.779 309 P CB -0.309 31.167 31.700 -0.372 0.000 0.780 310 Y N -0.282 119.806 120.300 -0.354 0.000 2.184 310 Y HA -0.082 4.469 4.550 0.001 0.000 0.290 310 Y C 2.717 178.056 175.900 -0.935 0.000 1.129 310 Y CA 0.292 57.995 58.100 -0.662 0.000 1.144 310 Y CB -0.960 36.857 38.460 -1.071 0.000 0.995 310 Y HN -0.158 nan 8.280 nan 0.000 0.513 311 L N -0.095 120.627 121.223 -0.835 0.000 2.046 311 L HA -0.221 4.120 4.340 0.001 0.000 0.208 311 L C 2.019 178.742 176.870 -0.245 0.000 1.077 311 L CA 1.132 55.589 54.840 -0.638 0.000 0.747 311 L CB -0.322 41.598 42.059 -0.231 0.000 0.896 311 L HN 0.214 nan 8.230 nan 0.000 0.432 312 I N 0.392 120.832 120.570 -0.218 0.000 2.226 312 I HA -0.254 3.916 4.170 0.001 0.000 0.245 312 I C 2.838 178.864 176.117 -0.152 0.000 1.100 312 I CA 1.486 62.685 61.300 -0.169 0.000 1.374 312 I CB -1.794 36.073 38.000 -0.221 0.000 1.057 312 I HN 0.345 nan 8.210 nan 0.000 0.413 313 A N 0.480 123.222 122.820 -0.129 0.000 1.933 313 A HA -0.236 4.085 4.320 0.001 0.000 0.218 313 A C 2.325 179.979 177.584 0.117 0.000 1.175 313 A CA 1.243 53.306 52.037 0.043 0.000 0.628 313 A CB -1.054 18.120 19.000 0.289 0.000 0.814 313 A HN 0.346 nan 8.150 nan 0.000 0.444 314 F N 0.479 120.389 119.950 -0.067 0.000 2.102 314 F HA -0.168 4.360 4.527 0.001 0.000 0.298 314 F C 2.068 177.827 175.800 -0.068 0.000 1.105 314 F CA 1.689 59.679 58.000 -0.017 0.000 1.239 314 F CB -0.153 38.856 39.000 0.015 0.000 0.991 314 F HN 0.135 nan 8.300 nan 0.000 0.474 315 L N -0.676 120.613 121.223 0.111 0.000 2.013 315 L HA -0.297 4.044 4.340 0.001 0.000 0.212 315 L C 2.285 178.981 176.870 -0.291 0.000 1.073 315 L CA 1.277 56.021 54.840 -0.159 0.000 0.753 315 L CB -1.088 40.886 42.059 -0.142 0.000 0.890 315 L HN 0.017 nan 8.230 nan 0.000 0.432 316 V N -0.413 119.472 119.914 -0.048 0.000 2.490 316 V HA -0.279 3.842 4.120 0.001 0.000 0.250 316 V C 2.082 178.222 176.094 0.077 0.000 1.061 316 V CA 1.800 64.155 62.300 0.092 0.000 1.064 316 V CB -0.581 31.320 31.823 0.129 0.000 0.670 316 V HN 0.452 nan 8.190 nan 0.000 0.461 317 D N 0.018 120.418 120.400 -0.001 0.000 2.123 317 D HA -0.060 4.581 4.640 0.001 0.000 0.200 317 D C 2.139 178.399 176.300 -0.067 0.000 0.976 317 D CA 1.172 55.140 54.000 -0.053 0.000 0.831 317 D CB -0.044 40.624 40.800 -0.219 0.000 0.974 317 D HN 0.395 nan 8.370 nan 0.000 0.469 318 I N 0.265 120.766 120.570 -0.114 0.000 2.179 318 I HA -0.302 3.868 4.170 0.001 0.000 0.242 318 I C 2.304 178.411 176.117 -0.018 0.000 1.088 318 I CA 1.159 62.411 61.300 -0.080 0.000 1.357 318 I CB -0.429 37.499 38.000 -0.120 0.000 1.051 318 I HN 0.048 nan 8.210 nan 0.000 0.409 319 Y N 0.707 121.033 120.300 0.044 0.000 2.181 319 Y HA -0.305 4.246 4.550 0.001 0.000 0.288 319 Y C 2.733 178.635 175.900 0.003 0.000 1.146 319 Y CA 1.270 59.381 58.100 0.019 0.000 1.164 319 Y CB -0.304 38.167 38.460 0.018 0.000 0.982 319 Y HN 0.225 nan 8.280 nan 0.000 0.515 320 E N 0.643 120.947 120.200 0.174 0.000 2.058 320 E HA -0.293 4.058 4.350 0.001 0.000 0.194 320 E C 1.729 178.371 176.600 0.071 0.000 0.997 320 E CA 1.771 58.245 56.400 0.123 0.000 0.801 320 E CB -0.156 29.614 29.700 0.116 0.000 0.746 320 E HN 0.342 nan 8.360 nan 0.000 0.450 321 D N -0.407 120.025 120.400 0.054 0.000 2.117 321 D HA -0.145 4.495 4.640 0.001 0.000 0.198 321 D C 2.060 178.370 176.300 0.017 0.000 0.982 321 D CA 1.216 55.237 54.000 0.035 0.000 0.828 321 D CB -0.035 40.784 40.800 0.032 0.000 0.967 321 D HN 0.229 nan 8.370 nan 0.000 0.464 322 M N -0.411 119.209 119.600 0.034 0.000 2.082 322 M HA -0.170 4.311 4.480 0.001 0.000 0.258 322 M C 2.229 178.498 176.300 -0.052 0.000 1.069 322 M CA 1.177 56.490 55.300 0.021 0.000 1.102 322 M CB -0.296 32.354 32.600 0.084 0.000 1.336 322 M HN 0.097 nan 8.290 nan 0.000 0.404 323 L N -0.719 120.431 121.223 -0.122 0.000 2.275 323 L HA -0.175 4.165 4.340 0.001 0.000 0.215 323 L C 2.148 178.785 176.870 -0.387 0.000 1.119 323 L CA 0.816 55.436 54.840 -0.366 0.000 0.790 323 L CB -0.472 41.189 42.059 -0.663 0.000 0.919 323 L HN 0.274 nan 8.230 nan 0.000 0.443 324 E N 0.084 120.190 120.200 -0.156 0.000 2.170 324 E HA -0.037 4.313 4.350 0.001 0.000 0.191 324 E C 0.965 177.555 176.600 -0.017 0.000 0.981 324 E CA 0.472 56.857 56.400 -0.026 0.000 0.830 324 E CB 0.299 30.025 29.700 0.043 0.000 0.775 324 E HN 0.317 nan 8.360 nan 0.000 0.470 325 N N 1.584 120.267 118.700 -0.029 0.000 2.451 325 N HA 0.032 4.773 4.740 0.001 0.000 0.264 325 N C -0.905 174.589 175.510 -0.027 0.000 1.167 325 N CA 0.046 53.084 53.050 -0.018 0.000 0.898 325 N CB 0.614 39.093 38.487 -0.013 0.000 1.176 325 N HN 0.156 nan 8.380 nan 0.000 0.507 326 Q N 0.265 120.041 119.800 -0.041 0.000 2.391 326 Q HA -0.204 4.136 4.340 0.001 0.000 0.366 326 Q C 0.324 176.305 176.000 -0.032 0.000 1.305 326 Q CA 0.255 56.035 55.803 -0.039 0.000 1.123 326 Q CB -1.396 27.331 28.738 -0.020 0.000 1.259 326 Q HN 0.633 nan 8.270 nan 0.000 0.307 327 C N -0.908 118.369 119.300 -0.038 0.000 2.365 327 C HA 0.554 5.015 4.460 0.001 0.000 0.374 327 C C 0.626 175.603 174.990 -0.020 0.000 1.318 327 C CA -1.145 57.860 59.018 -0.021 0.000 2.239 327 C CB 0.988 28.723 27.740 -0.009 0.000 2.144 327 C HN 0.537 nan 8.230 nan 0.000 0.581 328 D N 1.340 121.734 120.400 -0.010 0.000 2.362 328 D HA 0.150 4.791 4.640 0.001 0.000 0.242 328 D C 0.136 176.427 176.300 -0.017 0.000 1.132 328 D CA 0.753 54.746 54.000 -0.011 0.000 0.907 328 D CB 0.092 40.890 40.800 -0.004 0.000 1.195 328 D HN 0.687 nan 8.370 nan 0.000 0.429 329 N N 0.880 119.568 118.700 -0.020 0.000 2.756 329 N HA -0.205 4.536 4.740 0.001 0.000 0.248 329 N C 0.934 176.419 175.510 -0.040 0.000 1.062 329 N CA 0.478 53.511 53.050 -0.028 0.000 0.696 329 N CB -0.819 37.651 38.487 -0.027 0.000 0.946 329 N HN 0.438 nan 8.380 nan 0.000 0.548 330 K N 1.286 121.663 120.400 -0.038 0.000 2.071 330 K HA -0.216 4.104 4.320 0.001 0.000 0.217 330 K C 1.820 178.388 176.600 -0.053 0.000 1.054 330 K CA 2.343 58.600 56.287 -0.049 0.000 0.937 330 K CB -0.139 32.340 32.500 -0.035 0.000 0.719 330 K HN 0.567 nan 8.250 nan 0.000 0.454 331 E N -0.561 119.614 120.200 -0.041 0.000 2.107 331 E HA -0.189 4.162 4.350 0.001 0.000 0.191 331 E C 1.635 178.197 176.600 -0.063 0.000 0.982 331 E CA 1.295 57.670 56.400 -0.041 0.000 0.809 331 E CB -0.183 29.500 29.700 -0.030 0.000 0.756 331 E HN 0.359 nan 8.360 nan 0.000 0.459 332 D N 0.341 120.701 120.400 -0.068 0.000 2.123 332 D HA -0.175 4.466 4.640 0.001 0.000 0.196 332 D C 1.855 178.066 176.300 -0.149 0.000 0.992 332 D CA 0.975 54.922 54.000 -0.088 0.000 0.833 332 D CB -0.038 40.721 40.800 -0.068 0.000 0.954 332 D HN 0.182 nan 8.370 nan 0.000 0.455 333 I N 0.704 121.177 120.570 -0.162 0.000 2.226 333 I HA -0.194 3.977 4.170 0.001 0.000 0.245 333 I C 2.622 178.565 176.117 -0.291 0.000 1.100 333 I CA 0.612 61.745 61.300 -0.278 0.000 1.374 333 I CB -1.117 36.785 38.000 -0.163 0.000 1.057 333 I HN 0.235 nan 8.210 nan 0.000 0.413 334 L N 0.959 122.092 121.223 -0.150 0.000 1.971 334 L HA -0.302 4.039 4.340 0.001 0.000 0.215 334 L C 2.400 179.205 176.870 -0.109 0.000 1.072 334 L CA 1.862 56.649 54.840 -0.088 0.000 0.758 334 L CB -0.432 41.609 42.059 -0.031 0.000 0.889 334 L HN 0.326 nan 8.230 nan 0.000 0.433 335 N N 0.090 118.725 118.700 -0.108 0.000 2.149 335 N HA -0.214 4.527 4.740 0.001 0.000 0.188 335 N C 1.686 177.120 175.510 -0.127 0.000 1.019 335 N CA 1.225 54.218 53.050 -0.095 0.000 0.857 335 N CB -0.221 38.220 38.487 -0.077 0.000 0.997 335 N HN 0.399 nan 8.380 nan 0.000 0.426 336 K N 0.813 121.084 120.400 -0.214 0.000 2.063 336 K HA -0.051 4.270 4.320 0.001 0.000 0.208 336 K C 2.064 178.545 176.600 -0.199 0.000 1.048 336 K CA 1.331 57.457 56.287 -0.268 0.000 0.928 336 K CB -0.105 32.068 32.500 -0.544 0.000 0.713 336 K HN 0.143 nan 8.250 nan 0.000 0.442 337 A N 1.249 123.943 122.820 -0.211 0.000 1.898 337 A HA -0.096 4.225 4.320 0.001 0.000 0.216 337 A C 2.085 179.667 177.584 -0.004 0.000 1.181 337 A CA 1.104 53.140 52.037 -0.002 0.000 0.620 337 A CB -0.547 18.488 19.000 0.057 0.000 0.819 337 A HN 0.158 nan 8.150 nan 0.000 0.442 338 L N -0.682 120.521 121.223 -0.032 0.000 2.141 338 L HA -0.167 4.173 4.340 0.001 0.000 0.209 338 L C 2.573 179.420 176.870 -0.038 0.000 1.094 338 L CA 1.580 56.404 54.840 -0.026 0.000 0.763 338 L CB -0.531 41.510 42.059 -0.029 0.000 0.908 338 L HN 0.592 nan 8.230 nan 0.000 0.437 339 E N 0.939 121.110 120.200 -0.049 0.000 2.077 339 E HA -0.215 4.135 4.350 0.001 0.000 0.193 339 E C 2.335 178.897 176.600 -0.063 0.000 0.989 339 E CA 1.141 57.511 56.400 -0.050 0.000 0.800 339 E CB 0.026 29.696 29.700 -0.050 0.000 0.746 339 E HN 0.483 nan 8.360 nan 0.000 0.452 340 L N 0.173 121.358 121.223 -0.064 0.000 2.072 340 L HA -0.174 4.167 4.340 0.001 0.000 0.205 340 L C 2.789 179.530 176.870 -0.214 0.000 1.079 340 L CA 0.699 55.469 54.840 -0.117 0.000 0.752 340 L CB -0.391 41.625 42.059 -0.072 0.000 0.906 340 L HN 0.357 nan 8.230 nan 0.000 0.436 341 C N -0.119 119.089 119.300 -0.153 0.000 2.411 341 C HA -0.162 4.299 4.460 0.001 0.000 0.279 341 C C 2.748 177.678 174.990 -0.099 0.000 1.288 341 C CA 0.937 59.873 59.018 -0.137 0.000 1.764 341 C CB -0.577 27.177 27.740 0.023 0.000 1.974 341 C HN 0.501 nan 8.230 nan 0.000 0.498 342 E N 1.022 121.176 120.200 -0.077 0.000 2.051 342 E HA -0.028 4.322 4.350 0.001 0.000 0.189 342 E C 1.918 178.473 176.600 -0.075 0.000 0.979 342 E CA 1.007 57.379 56.400 -0.048 0.000 0.803 342 E CB -0.365 29.315 29.700 -0.035 0.000 0.761 342 E HN 0.556 nan 8.360 nan 0.000 0.451 343 I N 0.410 120.916 120.570 -0.106 0.000 2.194 343 I HA -0.319 3.852 4.170 0.001 0.000 0.246 343 I C 2.180 178.207 176.117 -0.150 0.000 1.093 343 I CA 1.047 62.279 61.300 -0.113 0.000 1.355 343 I CB -0.283 37.647 38.000 -0.118 0.000 1.046 343 I HN 0.170 nan 8.210 nan 0.000 0.413 344 L N 0.311 121.375 121.223 -0.266 0.000 2.027 344 L HA -0.153 4.187 4.340 0.001 0.000 0.206 344 L C 2.753 179.551 176.870 -0.121 0.000 1.074 344 L CA 1.394 56.020 54.840 -0.356 0.000 0.745 344 L CB -0.665 40.801 42.059 -0.989 0.000 0.898 344 L HN 0.201 nan 8.230 nan 0.000 0.433 345 A N -0.859 121.941 122.820 -0.033 0.000 2.014 345 A HA -0.093 4.227 4.320 0.001 0.000 0.218 345 A C 2.224 179.844 177.584 0.060 0.000 1.163 345 A CA 1.186 53.292 52.037 0.116 0.000 0.652 345 A CB -0.086 19.006 19.000 0.153 0.000 0.808 345 A HN 0.202 nan 8.150 nan 0.000 0.449 346 K N -1.457 118.950 120.400 0.011 0.000 2.348 346 K HA 0.138 4.459 4.320 0.001 0.000 0.194 346 K C 1.392 177.990 176.600 -0.005 0.000 1.052 346 K CA 0.992 57.283 56.287 0.006 0.000 1.004 346 K CB 0.674 33.172 32.500 -0.004 0.000 0.873 346 K HN 0.706 nan 8.250 nan 0.000 0.523 347 E N -0.086 120.101 120.200 -0.021 0.000 3.454 347 E HA 0.031 4.381 4.350 0.001 0.000 0.208 347 E C 1.203 177.782 176.600 -0.035 0.000 1.153 347 E CA 0.116 56.500 56.400 -0.027 0.000 1.553 347 E CB 0.536 30.215 29.700 -0.035 0.000 1.423 347 E HN -0.161 nan 8.360 nan 0.000 0.662 348 K N 0.609 120.970 120.400 -0.064 0.000 2.365 348 K HA 0.021 4.342 4.320 0.001 0.000 0.197 348 K C -0.424 176.135 176.600 -0.068 0.000 1.042 348 K CA 1.087 57.326 56.287 -0.081 0.000 0.987 348 K CB 0.519 32.942 32.500 -0.128 0.000 0.779 348 K HN -0.021 nan 8.250 nan 0.000 0.484 349 D N -1.313 119.071 120.400 -0.025 0.000 3.602 349 D HA -0.002 4.639 4.640 0.001 0.000 0.275 349 D C 0.294 176.677 176.300 0.138 0.000 1.348 349 D CA 0.120 54.153 54.000 0.055 0.000 0.768 349 D CB -0.016 40.854 40.800 0.117 0.000 1.373 349 D HN 0.082 nan 8.370 nan 0.000 0.683 350 T N -1.682 112.921 114.554 0.082 0.000 2.962 350 T HA -0.123 4.228 4.350 0.001 0.000 0.270 350 T C 1.966 176.725 174.700 0.099 0.000 1.088 350 T CA 0.399 62.554 62.100 0.092 0.000 1.127 350 T CB -0.169 68.729 68.868 0.050 0.000 0.883 350 T HN 0.239 nan 8.240 nan 0.000 0.493 351 I N 1.310 121.929 120.570 0.082 0.000 2.423 351 I HA 0.013 4.184 4.170 0.001 0.000 0.254 351 I C 2.096 178.256 176.117 0.072 0.000 1.151 351 I CA 1.121 62.457 61.300 0.061 0.000 1.421 351 I CB -0.222 37.802 38.000 0.041 0.000 1.079 351 I HN 0.147 nan 8.210 nan 0.000 0.431 352 R N -0.124 120.456 120.500 0.133 0.000 2.552 352 R HA 0.089 4.430 4.340 0.001 0.000 0.314 352 R C 1.823 178.245 176.300 0.203 0.000 1.041 352 R CA -0.039 56.129 56.100 0.113 0.000 1.076 352 R CB 0.085 30.411 30.300 0.043 0.000 1.290 352 R HN 0.390 nan 8.270 nan 0.000 0.563 353 K N 0.448 120.967 120.400 0.199 0.000 2.074 353 K HA -0.190 4.131 4.320 0.001 0.000 0.209 353 K C 0.940 177.638 176.600 0.164 0.000 1.048 353 K CA 1.315 57.724 56.287 0.203 0.000 0.926 353 K CB 0.055 32.631 32.500 0.126 0.000 0.713 353 K HN 0.033 nan 8.250 nan 0.000 0.444 354 E N 0.240 120.504 120.200 0.108 0.000 2.150 354 E HA -0.170 4.181 4.350 0.001 0.000 0.193 354 E C 1.860 178.514 176.600 0.091 0.000 0.985 354 E CA 0.991 57.441 56.400 0.083 0.000 0.814 354 E CB -0.275 29.453 29.700 0.046 0.000 0.752 354 E HN 0.521 nan 8.360 nan 0.000 0.466 355 Y N -0.563 119.686 120.300 -0.085 0.000 2.206 355 Y HA -0.154 4.397 4.550 0.001 0.000 0.292 355 Y C 1.949 177.790 175.900 -0.098 0.000 1.123 355 Y CA 1.384 59.365 58.100 -0.199 0.000 1.142 355 Y CB -0.577 37.610 38.460 -0.455 0.000 1.006 355 Y HN -0.023 nan 8.280 nan 0.000 0.518 356 W N 0.580 121.892 121.300 0.020 0.000 2.402 356 W HA -0.068 4.593 4.660 0.001 0.000 0.286 356 W C 2.484 178.958 176.519 -0.075 0.000 1.221 356 W CA 0.867 58.166 57.345 -0.076 0.000 1.257 356 W CB -0.149 29.329 29.460 0.030 0.000 1.120 356 W HN -0.133 nan 8.180 nan 0.000 0.551 357 R N -0.661 119.953 120.500 0.190 0.000 2.092 357 R HA -0.199 4.141 4.340 0.001 0.000 0.231 357 R C 2.072 178.406 176.300 0.058 0.000 1.119 357 R CA 1.714 57.878 56.100 0.108 0.000 0.970 357 R CB -0.904 29.453 30.300 0.095 0.000 0.864 357 R HN 0.315 nan 8.270 nan 0.000 0.440 358 Y N 1.399 121.647 120.300 -0.087 0.000 2.181 358 Y HA -0.208 4.343 4.550 0.001 0.000 0.288 358 Y C 1.987 177.794 175.900 -0.154 0.000 1.146 358 Y CA 1.323 59.348 58.100 -0.125 0.000 1.164 358 Y CB -0.052 38.316 38.460 -0.155 0.000 0.982 358 Y HN -0.113 nan 8.280 nan 0.000 0.515 359 I N 0.598 121.031 120.570 -0.229 0.000 2.142 359 I HA -0.243 3.928 4.170 0.001 0.000 0.240 359 I C 2.718 178.737 176.117 -0.162 0.000 1.078 359 I CA 1.726 62.873 61.300 -0.254 0.000 1.343 359 I CB -1.961 35.967 38.000 -0.120 0.000 1.046 359 I HN 0.445 nan 8.210 nan 0.000 0.405 360 G N 0.301 109.072 108.800 -0.048 0.000 2.469 360 G HA2 -0.297 3.664 3.960 0.001 0.000 0.220 360 G HA3 -0.297 3.664 3.960 0.001 0.000 0.220 360 G C 1.967 176.815 174.900 -0.087 0.000 1.136 360 G CA 0.797 45.878 45.100 -0.032 0.000 0.759 360 G HN 0.299 nan 8.290 nan 0.000 0.562 361 R N -0.063 120.355 120.500 -0.136 0.000 2.090 361 R HA 0.051 4.392 4.340 0.001 0.000 0.228 361 R C 2.916 179.083 176.300 -0.222 0.000 1.110 361 R CA 1.237 57.246 56.100 -0.152 0.000 0.973 361 R CB -0.118 30.101 30.300 -0.135 0.000 0.869 361 R HN 0.331 nan 8.270 nan 0.000 0.440 362 S N 0.605 116.093 115.700 -0.354 0.000 2.355 362 S HA -0.065 4.406 4.470 0.001 0.000 0.222 362 S C 1.778 176.224 174.600 -0.257 0.000 1.031 362 S CA 0.955 58.935 58.200 -0.366 0.000 0.993 362 S CB -0.125 62.761 63.200 -0.523 0.000 0.859 362 S HN 0.245 nan 8.310 nan 0.000 0.453 363 L N 1.301 122.419 121.223 -0.176 0.000 2.046 363 L HA -0.156 4.185 4.340 0.001 0.000 0.208 363 L C 2.888 179.697 176.870 -0.102 0.000 1.077 363 L CA 1.109 55.898 54.840 -0.085 0.000 0.747 363 L CB -0.573 41.508 42.059 0.038 0.000 0.896 363 L HN 0.304 nan 8.230 nan 0.000 0.432 364 Q N -0.473 119.272 119.800 -0.090 0.000 2.050 364 Q HA -0.217 4.123 4.340 0.001 0.000 0.202 364 Q C 2.476 178.415 176.000 -0.101 0.000 0.980 364 Q CA 1.950 57.710 55.803 -0.071 0.000 0.840 364 Q CB -0.375 28.326 28.738 -0.062 0.000 0.898 364 Q HN 0.392 nan 8.270 nan 0.000 0.424 365 S N 0.671 116.288 115.700 -0.138 0.000 2.440 365 S HA -0.150 4.320 4.470 0.001 0.000 0.238 365 S C 1.453 175.956 174.600 -0.161 0.000 1.010 365 S CA 1.693 59.812 58.200 -0.136 0.000 0.972 365 S CB 0.051 63.164 63.200 -0.145 0.000 0.774 365 S HN 0.490 nan 8.310 nan 0.000 0.501 366 K N -2.157 118.084 120.400 -0.266 0.000 2.517 366 K HA 0.246 4.566 4.320 0.001 0.000 0.210 366 K C 0.366 176.770 176.600 -0.328 0.000 1.166 366 K CA -0.258 55.827 56.287 -0.337 0.000 1.030 366 K CB 0.138 32.370 32.500 -0.447 0.000 0.974 366 K HN 0.266 nan 8.250 nan 0.000 0.585 367 H N 0.958 120.010 119.070 -0.031 0.000 3.233 367 H HA 0.170 4.727 4.556 0.001 0.000 0.263 367 H C 0.058 175.369 175.328 -0.028 0.000 1.168 367 H CA -0.162 55.871 56.048 -0.025 0.000 1.159 367 H CB 0.829 30.577 29.762 -0.023 0.000 1.593 367 H HN 0.240 nan 8.280 nan 0.000 0.580 368 S N 1.553 117.287 115.700 0.055 0.000 2.579 368 S HA 0.029 4.500 4.470 0.001 0.000 0.275 368 S C 1.625 176.237 174.600 0.020 0.000 1.345 368 S CA -0.522 57.691 58.200 0.023 0.000 1.031 368 S CB 1.584 64.782 63.200 -0.005 0.000 0.892 368 S HN 0.574 nan 8.310 nan 0.000 0.529 369 R N 0.858 121.364 120.500 0.009 0.000 2.200 369 R HA -0.051 4.290 4.340 0.001 0.000 0.234 369 R C 0.825 177.127 176.300 0.002 0.000 1.127 369 R CA 1.363 57.466 56.100 0.005 0.000 0.989 369 R CB -0.349 29.949 30.300 -0.002 0.000 0.869 369 R HN 0.628 nan 8.270 nan 0.000 0.459 370 E N 0.756 120.955 120.200 -0.002 0.000 2.479 370 E HA 0.072 4.423 4.350 0.001 0.000 0.193 370 E C 1.457 178.053 176.600 -0.007 0.000 1.049 370 E CA 0.276 56.673 56.400 -0.006 0.000 0.870 370 E CB 0.430 30.124 29.700 -0.009 0.000 0.944 370 E HN 0.336 nan 8.360 nan 0.000 0.492 371 S N 1.945 117.642 115.700 -0.005 0.000 2.383 371 S HA -0.156 4.314 4.470 0.001 0.000 0.229 371 S C 1.449 176.044 174.600 -0.007 0.000 1.030 371 S CA 1.724 59.917 58.200 -0.011 0.000 1.002 371 S CB -0.079 63.116 63.200 -0.008 0.000 0.829 371 S HN 0.444 nan 8.310 nan 0.000 0.467 372 D N -0.107 120.293 120.400 0.001 0.000 2.369 372 D HA 0.035 4.676 4.640 0.001 0.000 0.211 372 D C 0.094 176.393 176.300 -0.001 0.000 1.077 372 D CA -0.099 53.902 54.000 0.001 0.000 0.842 372 D CB -0.070 40.734 40.800 0.007 0.000 0.947 372 D HN 0.203 nan 8.370 nan 0.000 0.509 373 I N 2.818 123.386 120.570 -0.003 0.000 2.452 373 I HA 0.224 4.395 4.170 0.001 0.000 0.287 373 I C -1.942 174.172 176.117 -0.005 0.000 1.079 373 I CA -1.954 59.344 61.300 -0.004 0.000 1.387 373 I CB 0.132 38.130 38.000 -0.004 0.000 1.404 373 I HN -0.231 nan 8.210 nan 0.000 0.522 374 P HA 0.083 nan 4.420 nan 0.000 0.268 374 P C 0.661 177.958 177.300 -0.006 0.000 1.208 374 P CA -0.167 62.930 63.100 -0.005 0.000 0.777 374 P CB 0.729 32.427 31.700 -0.004 0.000 0.875 375 A N 2.004 124.820 122.820 -0.006 0.000 2.019 375 A HA -0.173 4.148 4.320 0.001 0.000 0.219 375 A C 2.050 179.631 177.584 -0.005 0.000 1.164 375 A CA 2.023 54.056 52.037 -0.006 0.000 0.644 375 A CB -1.410 17.586 19.000 -0.006 0.000 0.805 375 A HN 0.621 nan 8.150 nan 0.000 0.449 376 S N -0.788 114.909 115.700 -0.005 0.000 2.428 376 S HA 0.064 4.535 4.470 0.001 0.000 0.230 376 S C 0.990 175.587 174.600 -0.004 0.000 1.014 376 S CA 0.538 58.735 58.200 -0.004 0.000 0.957 376 S CB -0.911 62.287 63.200 -0.004 0.000 0.784 376 S HN 0.187 nan 8.310 nan 0.000 0.499 377 V N 0.000 119.911 119.914 -0.004 0.000 2.409 377 V HA 0.000 4.121 4.120 0.001 0.000 0.244 377 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 377 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556