REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1s64_1_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 SKHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.806 175.800 0.010 0.000 0.967 55 F CA 0.000 58.003 58.000 0.005 0.000 1.383 55 F CB 0.000 39.002 39.000 0.003 0.000 1.145 56 L N 2.253 123.621 121.223 0.243 0.000 2.363 56 L HA 0.439 4.779 4.340 -0.000 0.000 0.286 56 L C 0.492 177.476 176.870 0.190 0.000 1.106 56 L CA 0.034 54.952 54.840 0.129 0.000 0.859 56 L CB 0.020 42.080 42.059 0.002 0.000 1.223 56 L HN 0.303 nan 8.230 nan 0.000 0.446 57 S N 3.652 119.446 115.700 0.156 0.000 2.563 57 S HA 0.037 4.506 4.470 -0.000 0.000 0.284 57 S C 1.471 176.140 174.600 0.116 0.000 1.331 57 S CA -0.197 58.071 58.200 0.114 0.000 1.047 57 S CB 0.407 63.645 63.200 0.064 0.000 0.859 57 S HN 0.719 nan 8.310 nan 0.000 0.514 58 L N 2.126 123.307 121.223 -0.071 0.000 2.362 58 L HA -0.029 4.311 4.340 -0.000 0.000 0.219 58 L C 0.961 177.589 176.870 -0.402 0.000 1.134 58 L CA 1.241 55.813 54.840 -0.446 0.000 0.807 58 L CB -0.306 41.544 42.059 -0.347 0.000 0.927 58 L HN 0.782 nan 8.230 nan 0.000 0.447 59 D N -2.995 117.313 120.400 -0.152 0.000 2.538 59 D HA 0.034 4.674 4.640 -0.000 0.000 0.231 59 D C 0.524 176.815 176.300 -0.015 0.000 1.229 59 D CA -0.178 53.767 54.000 -0.092 0.000 0.828 59 D CB 0.131 40.894 40.800 -0.061 0.000 1.035 59 D HN -0.119 nan 8.370 nan 0.000 0.495 60 S N 0.680 116.400 115.700 0.034 0.000 2.565 60 S HA 0.259 4.729 4.470 -0.000 0.000 0.276 60 S C -1.366 173.279 174.600 0.076 0.000 1.326 60 S CA -1.137 57.102 58.200 0.065 0.000 1.045 60 S CB 1.220 64.478 63.200 0.096 0.000 0.918 60 S HN -0.164 nan 8.310 nan 0.000 0.505 61 P HA -0.069 nan 4.420 nan 0.000 0.217 61 P C 0.979 178.308 177.300 0.049 0.000 1.148 61 P CA 1.284 64.408 63.100 0.040 0.000 0.828 61 P CB -0.142 31.572 31.700 0.023 0.000 0.783 62 T N -5.747 108.834 114.554 0.045 0.000 3.206 62 T HA 0.066 4.416 4.350 -0.000 0.000 0.253 62 T C 0.258 174.968 174.700 0.016 0.000 1.042 62 T CA -0.589 61.522 62.100 0.018 0.000 0.931 62 T CB -1.254 67.606 68.868 -0.013 0.000 1.029 62 T HN -0.020 nan 8.240 nan 0.000 0.564 63 Y N 1.900 122.173 120.300 -0.045 0.000 2.597 63 Y HA 0.391 4.941 4.550 -0.000 0.000 0.336 63 Y C -0.510 175.343 175.900 -0.077 0.000 1.216 63 Y CA -0.253 57.809 58.100 -0.064 0.000 1.463 63 Y CB 0.503 38.934 38.460 -0.047 0.000 1.303 63 Y HN 0.052 nan 8.280 nan 0.000 0.576 64 V N 7.737 127.133 119.914 -0.864 0.000 2.588 64 V HA 0.239 4.359 4.120 -0.000 0.000 0.304 64 V C -0.226 175.398 176.094 -0.783 0.000 1.042 64 V CA -1.284 60.670 62.300 -0.577 0.000 0.877 64 V CB 1.598 33.187 31.823 -0.390 0.000 0.996 64 V HN 0.708 nan 8.190 nan 0.000 0.425 65 L N 3.481 124.507 121.223 -0.327 0.000 2.506 65 L HA 0.058 4.398 4.340 -0.000 0.000 0.281 65 L C 1.180 177.850 176.870 -0.334 0.000 1.228 65 L CA 0.330 55.070 54.840 -0.166 0.000 0.850 65 L CB 0.103 42.170 42.059 0.013 0.000 1.110 65 L HN 0.693 nan 8.230 nan 0.000 0.496 66 Y N 1.209 121.236 120.300 -0.455 0.000 2.274 66 Y HA -0.229 4.321 4.550 -0.000 0.000 0.290 66 Y C 2.459 177.943 175.900 -0.694 0.000 1.145 66 Y CA 1.463 59.079 58.100 -0.806 0.000 1.203 66 Y CB -0.216 37.393 38.460 -1.417 0.000 0.984 66 Y HN 0.562 nan 8.280 nan 0.000 0.533 67 R N -0.188 120.172 120.500 -0.233 0.000 2.285 67 R HA -0.083 4.257 4.340 -0.000 0.000 0.213 67 R C 0.275 176.586 176.300 0.018 0.000 1.068 67 R CA 1.690 57.813 56.100 0.038 0.000 1.004 67 R CB -0.184 30.231 30.300 0.192 0.000 0.873 67 R HN 0.182 nan 8.270 nan 0.000 0.467 68 D N 0.522 120.884 120.400 -0.065 0.000 2.395 68 D HA 0.093 4.733 4.640 -0.000 0.000 0.213 68 D C -0.219 176.037 176.300 -0.073 0.000 1.110 68 D CA 0.042 54.011 54.000 -0.052 0.000 0.835 68 D CB 0.418 41.178 40.800 -0.067 0.000 0.965 68 D HN 0.205 nan 8.370 nan 0.000 0.505 69 R N 0.495 120.945 120.500 -0.084 0.000 2.297 69 R HA 0.516 4.856 4.340 -0.000 0.000 0.308 69 R C 0.989 177.321 176.300 0.054 0.000 1.029 69 R CA -0.290 55.786 56.100 -0.040 0.000 0.929 69 R CB 1.561 31.841 30.300 -0.033 0.000 1.046 69 R HN -0.132 nan 8.270 nan 0.000 0.461 70 A N 3.297 126.124 122.820 0.012 0.000 1.902 70 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 70 A C 1.421 179.007 177.584 0.004 0.000 1.181 70 A CA 1.382 53.426 52.037 0.011 0.000 0.623 70 A CB -0.188 18.801 19.000 -0.019 0.000 0.818 70 A HN 0.785 nan 8.150 nan 0.000 0.443 71 E N -1.505 118.674 120.200 -0.035 0.000 2.401 71 E HA -0.169 4.180 4.350 -0.000 0.000 0.199 71 E C 0.727 177.156 176.600 -0.284 0.000 1.023 71 E CA 0.889 57.186 56.400 -0.171 0.000 0.859 71 E CB -0.330 29.218 29.700 -0.253 0.000 0.780 71 E HN 0.899 nan 8.360 nan 0.000 0.523 72 W N -0.305 120.999 121.300 0.007 0.000 3.005 72 W HA 0.533 5.193 4.660 -0.000 0.000 0.374 72 W C 1.718 178.311 176.519 0.125 0.000 1.076 72 W CA -0.074 57.318 57.345 0.078 0.000 1.794 72 W CB 0.229 29.703 29.460 0.023 0.000 1.113 72 W HN 0.072 nan 8.180 nan 0.000 0.584 73 A N 1.168 124.114 122.820 0.210 0.000 1.940 73 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 73 A C 1.867 179.542 177.584 0.151 0.000 1.176 73 A CA 2.324 54.460 52.037 0.165 0.000 0.631 73 A CB -0.635 18.416 19.000 0.086 0.000 0.814 73 A HN 0.347 nan 8.150 nan 0.000 0.446 74 D N -0.699 119.770 120.400 0.115 0.000 2.312 74 D HA -0.031 4.609 4.640 -0.000 0.000 0.211 74 D C 0.554 176.923 176.300 0.116 0.000 0.964 74 D CA 0.302 54.353 54.000 0.085 0.000 0.877 74 D CB -0.295 40.526 40.800 0.036 0.000 0.924 74 D HN 0.284 nan 8.370 nan 0.000 0.515 75 I N 2.013 122.709 120.570 0.210 0.000 2.365 75 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 75 I C -0.031 176.165 176.117 0.131 0.000 1.004 75 I CA -0.598 60.830 61.300 0.213 0.000 1.311 75 I CB 1.221 39.471 38.000 0.417 0.000 1.401 75 I HN -0.147 nan 8.210 nan 0.000 0.491 76 D N 8.490 128.897 120.400 0.011 0.000 2.317 76 D HA 0.268 4.908 4.640 -0.000 0.000 0.234 76 D C -2.078 174.090 176.300 -0.220 0.000 1.112 76 D CA -0.988 52.972 54.000 -0.066 0.000 0.840 76 D CB 1.413 42.190 40.800 -0.039 0.000 1.078 76 D HN 0.275 nan 8.370 nan 0.000 0.486 77 P HA 0.036 nan 4.420 nan 0.000 0.269 77 P C -0.384 176.748 177.300 -0.280 0.000 1.209 77 P CA -0.322 62.422 63.100 -0.594 0.000 0.776 77 P CB 1.125 32.374 31.700 -0.752 0.000 0.876 78 V N 5.199 124.971 119.914 -0.237 0.000 2.334 78 V HA 0.293 4.413 4.120 -0.000 0.000 0.281 78 V C -1.758 174.286 176.094 -0.083 0.000 1.016 78 V CA -1.835 60.387 62.300 -0.131 0.000 0.832 78 V CB 1.294 33.047 31.823 -0.118 0.000 0.999 78 V HN 0.607 nan 8.190 nan 0.000 0.439 79 P HA 0.230 nan 4.420 nan 0.000 0.279 79 P C -1.069 176.232 177.300 0.002 0.000 1.252 79 P CA -0.575 62.518 63.100 -0.012 0.000 0.811 79 P CB 1.233 32.931 31.700 -0.003 0.000 1.035 80 Q N 2.109 121.923 119.800 0.023 0.000 2.243 80 Q HA 0.293 4.633 4.340 -0.000 0.000 0.252 80 Q C -1.003 175.013 176.000 0.027 0.000 0.909 80 Q CA -0.519 55.300 55.803 0.027 0.000 0.922 80 Q CB 0.275 29.037 28.738 0.040 0.000 1.215 80 Q HN 0.432 nan 8.270 nan 0.000 0.427 81 N N 2.045 120.756 118.700 0.019 0.000 2.504 81 N HA 0.225 4.965 4.740 -0.000 0.000 0.280 81 N C -1.308 174.210 175.510 0.015 0.000 1.052 81 N CA -0.731 52.329 53.050 0.016 0.000 0.887 81 N CB 1.608 40.100 38.487 0.010 0.000 1.323 81 N HN 0.423 nan 8.380 nan 0.000 0.509 82 D N 1.666 122.075 120.400 0.015 0.000 2.319 82 D HA 0.161 4.800 4.640 -0.000 0.000 0.230 82 D C 1.123 177.427 176.300 0.006 0.000 1.094 82 D CA 0.753 54.760 54.000 0.011 0.000 0.856 82 D CB -0.188 40.616 40.800 0.008 0.000 0.915 82 D HN 0.873 nan 8.370 nan 0.000 0.517 83 G N 2.210 111.013 108.800 0.006 0.000 2.741 83 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.222 83 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.222 83 G C -1.225 173.676 174.900 0.002 0.000 1.364 83 G CA -0.203 44.900 45.100 0.004 0.000 0.866 83 G HN 0.056 nan 8.290 nan 0.000 0.555 84 P HA -0.003 nan 4.420 nan 0.000 0.213 84 P C 0.841 178.139 177.300 -0.003 0.000 1.170 84 P CA 1.848 64.948 63.100 -0.001 0.000 0.902 84 P CB -0.090 31.610 31.700 -0.000 0.000 0.789 85 S N 1.651 117.349 115.700 -0.003 0.000 2.516 85 S HA 0.347 4.816 4.470 -0.000 0.000 0.268 85 S C -2.199 172.396 174.600 -0.007 0.000 1.251 85 S CA -0.917 57.279 58.200 -0.006 0.000 1.153 85 S CB 0.944 64.141 63.200 -0.006 0.000 1.009 85 S HN 0.201 nan 8.310 nan 0.000 0.479 86 P HA 0.327 nan 4.420 nan 0.000 0.275 86 P C -0.872 176.419 177.300 -0.016 0.000 1.228 86 P CA -0.345 62.748 63.100 -0.011 0.000 0.786 86 P CB 0.839 32.530 31.700 -0.014 0.000 0.927 87 V N 2.471 122.376 119.914 -0.015 0.000 2.555 87 V HA 0.119 4.239 4.120 -0.000 0.000 0.302 87 V C 0.561 176.641 176.094 -0.023 0.000 1.038 87 V CA -0.863 61.427 62.300 -0.017 0.000 0.887 87 V CB 1.614 33.431 31.823 -0.011 0.000 0.991 87 V HN 0.480 nan 8.190 nan 0.000 0.434 88 V N 2.612 122.508 119.914 -0.030 0.000 5.691 88 V HA -0.226 3.894 4.120 -0.000 0.000 0.288 88 V C 0.523 176.583 176.094 -0.056 0.000 0.615 88 V CA 1.080 63.356 62.300 -0.040 0.000 0.619 88 V CB -1.687 30.120 31.823 -0.028 0.000 0.296 88 V HN 1.071 nan 8.190 nan 0.000 0.834 89 Q N 0.983 120.742 119.800 -0.068 0.000 2.286 89 Q HA 0.588 4.927 4.340 -0.000 0.000 0.257 89 Q C -0.195 175.707 176.000 -0.164 0.000 0.941 89 Q CA -0.532 55.215 55.803 -0.092 0.000 0.912 89 Q CB 1.035 29.728 28.738 -0.074 0.000 1.192 89 Q HN 0.761 nan 8.270 nan 0.000 0.410 90 I N 5.332 125.747 120.570 -0.257 0.000 2.336 90 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 90 I C -0.057 175.644 176.117 -0.694 0.000 0.991 90 I CA -1.097 59.920 61.300 -0.472 0.000 1.227 90 I CB 1.059 38.704 38.000 -0.592 0.000 1.366 90 I HN 0.570 nan 8.210 nan 0.000 0.466 91 I N 4.355 124.591 120.570 -0.556 0.000 2.474 91 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 91 I C -1.018 174.722 176.117 -0.627 0.000 1.048 91 I CA -0.022 61.010 61.300 -0.448 0.000 1.383 91 I CB 0.024 37.889 38.000 -0.225 0.000 1.412 91 I HN 0.283 nan 8.210 nan 0.000 0.531 92 Y N 3.255 123.457 120.300 -0.163 0.000 2.446 92 Y HA 0.577 5.127 4.550 -0.000 0.000 0.338 92 Y C 0.894 176.765 175.900 -0.049 0.000 1.055 92 Y CA -0.843 57.136 58.100 -0.202 0.000 1.101 92 Y CB 1.970 40.301 38.460 -0.216 0.000 1.221 92 Y HN 0.826 nan 8.280 nan 0.000 0.460 93 S N 0.794 116.607 115.700 0.187 0.000 2.600 93 S HA 0.069 4.539 4.470 -0.000 0.000 0.265 93 S C 0.918 175.641 174.600 0.205 0.000 1.325 93 S CA -0.692 57.606 58.200 0.163 0.000 1.002 93 S CB 1.028 64.323 63.200 0.159 0.000 0.921 93 S HN 0.736 nan 8.310 nan 0.000 0.554 94 E N 1.205 121.494 120.200 0.149 0.000 2.070 94 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 94 E C 1.858 178.564 176.600 0.176 0.000 1.004 94 E CA 1.449 57.938 56.400 0.147 0.000 0.805 94 E CB -0.390 29.378 29.700 0.114 0.000 0.744 94 E HN 0.801 nan 8.360 nan 0.000 0.451 95 K N -0.317 120.184 120.400 0.168 0.000 2.032 95 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 95 K C 2.233 178.932 176.600 0.166 0.000 1.048 95 K CA 1.158 57.538 56.287 0.154 0.000 0.927 95 K CB -0.290 32.245 32.500 0.057 0.000 0.712 95 K HN 0.040 nan 8.250 nan 0.000 0.441 96 F N 1.363 121.354 119.950 0.069 0.000 2.075 96 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 96 F C 2.682 178.509 175.800 0.044 0.000 1.113 96 F CA 1.642 59.679 58.000 0.062 0.000 1.218 96 F CB -0.111 38.945 39.000 0.093 0.000 0.984 96 F HN -0.026 nan 8.300 nan 0.000 0.472 97 R N 0.326 121.056 120.500 0.383 0.000 2.127 97 R HA -0.231 4.109 4.340 -0.000 0.000 0.238 97 R C 1.887 178.295 176.300 0.180 0.000 1.134 97 R CA 2.104 58.347 56.100 0.238 0.000 0.975 97 R CB -0.661 29.761 30.300 0.203 0.000 0.865 97 R HN 0.456 nan 8.270 nan 0.000 0.447 98 D N -0.613 119.891 120.400 0.173 0.000 2.097 98 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 98 D C 1.824 178.171 176.300 0.078 0.000 0.984 98 D CA 1.379 55.482 54.000 0.170 0.000 0.826 98 D CB 0.116 41.027 40.800 0.185 0.000 0.973 98 D HN 0.075 nan 8.370 nan 0.000 0.460 99 V N -0.205 119.678 119.914 -0.053 0.000 2.295 99 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 99 V C 1.999 177.850 176.094 -0.406 0.000 1.049 99 V CA 1.697 63.769 62.300 -0.380 0.000 1.024 99 V CB -0.798 30.766 31.823 -0.432 0.000 0.648 99 V HN 0.327 nan 8.190 nan 0.000 0.447 100 Y N 0.072 120.262 120.300 -0.183 0.000 2.439 100 Y HA -0.124 4.426 4.550 -0.000 0.000 0.292 100 Y C 2.382 178.264 175.900 -0.030 0.000 1.130 100 Y CA 1.271 59.316 58.100 -0.092 0.000 1.254 100 Y CB -0.218 38.171 38.460 -0.119 0.000 1.000 100 Y HN 0.307 nan 8.280 nan 0.000 0.554 101 D N -1.344 119.095 120.400 0.066 0.000 2.178 101 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 101 D C 1.518 177.693 176.300 -0.208 0.000 0.974 101 D CA 1.367 55.345 54.000 -0.038 0.000 0.841 101 D CB -0.227 40.554 40.800 -0.032 0.000 0.953 101 D HN 0.354 nan 8.370 nan 0.000 0.478 102 Y N -0.756 119.406 120.300 -0.231 0.000 2.365 102 Y HA -0.006 4.544 4.550 -0.000 0.000 0.293 102 Y C 1.952 177.672 175.900 -0.299 0.000 1.119 102 Y CA 0.109 58.013 58.100 -0.327 0.000 1.203 102 Y CB -0.292 37.761 38.460 -0.678 0.000 1.026 102 Y HN -0.098 nan 8.280 nan 0.000 0.549 103 F N 1.143 120.899 119.950 -0.325 0.000 2.102 103 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 103 F C 2.178 177.839 175.800 -0.233 0.000 1.105 103 F CA 1.569 59.371 58.000 -0.330 0.000 1.239 103 F CB -0.313 38.391 39.000 -0.493 0.000 0.991 103 F HN -0.168 nan 8.300 nan 0.000 0.474 104 R N 0.197 120.559 120.500 -0.230 0.000 2.091 104 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 104 R C 2.482 178.597 176.300 -0.310 0.000 1.136 104 R CA 1.260 57.196 56.100 -0.274 0.000 0.959 104 R CB -0.926 29.316 30.300 -0.096 0.000 0.856 104 R HN 0.406 nan 8.270 nan 0.000 0.437 105 A N 0.723 123.392 122.820 -0.252 0.000 1.858 105 A HA -0.136 4.183 4.320 -0.000 0.000 0.216 105 A C 2.377 179.858 177.584 -0.171 0.000 1.190 105 A CA 1.561 53.484 52.037 -0.190 0.000 0.617 105 A CB -0.702 18.186 19.000 -0.186 0.000 0.827 105 A HN 0.126 nan 8.150 nan 0.000 0.443 106 V N 0.005 119.812 119.914 -0.177 0.000 2.343 106 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 106 V C 2.550 178.414 176.094 -0.385 0.000 1.051 106 V CA 1.854 64.073 62.300 -0.136 0.000 1.036 106 V CB -0.640 31.188 31.823 0.007 0.000 0.654 106 V HN 0.554 nan 8.190 nan 0.000 0.451 107 L N -0.587 120.190 121.223 -0.743 0.000 2.005 107 L HA -0.246 4.094 4.340 -0.000 0.000 0.207 107 L C 2.670 179.295 176.870 -0.410 0.000 1.072 107 L CA 2.080 56.399 54.840 -0.868 0.000 0.744 107 L CB -0.519 40.958 42.059 -0.971 0.000 0.895 107 L HN 0.399 nan 8.230 nan 0.000 0.433 108 Q N 0.083 119.704 119.800 -0.298 0.000 2.197 108 Q HA -0.225 4.114 4.340 -0.000 0.000 0.207 108 Q C 1.836 177.775 176.000 -0.102 0.000 0.984 108 Q CA 1.591 57.297 55.803 -0.162 0.000 0.869 108 Q CB 0.140 28.799 28.738 -0.132 0.000 0.906 108 Q HN 0.420 nan 8.270 nan 0.000 0.426 109 R N -0.073 120.369 120.500 -0.097 0.000 2.334 109 R HA 0.028 4.368 4.340 -0.000 0.000 0.216 109 R C -0.125 176.175 176.300 0.001 0.000 0.905 109 R CA 0.406 56.486 56.100 -0.034 0.000 1.064 109 R CB 0.357 30.649 30.300 -0.014 0.000 1.046 109 R HN 0.167 nan 8.270 nan 0.000 0.508 110 D N 2.852 123.244 120.400 -0.014 0.000 2.686 110 D HA -0.203 4.437 4.640 -0.000 0.000 0.235 110 D C -0.514 175.891 176.300 0.175 0.000 1.160 110 D CA 0.826 54.891 54.000 0.108 0.000 0.645 110 D CB -0.804 40.058 40.800 0.104 0.000 1.039 110 D HN 0.421 nan 8.370 nan 0.000 0.423 111 E N 0.806 121.115 120.200 0.183 0.000 2.104 111 E HA 0.016 4.366 4.350 -0.000 0.000 0.278 111 E C 0.168 176.901 176.600 0.221 0.000 1.127 111 E CA -0.411 56.090 56.400 0.169 0.000 0.897 111 E CB 0.406 30.189 29.700 0.138 0.000 1.043 111 E HN 0.062 nan 8.360 nan 0.000 0.410 112 R N 3.350 123.914 120.500 0.106 0.000 4.496 112 R HA 0.113 4.453 4.340 -0.000 0.000 0.211 112 R C -0.222 176.082 176.300 0.006 0.000 1.738 112 R CA -0.122 55.991 56.100 0.021 0.000 1.528 112 R CB -0.522 29.766 30.300 -0.020 0.000 1.414 112 R HN 0.424 nan 8.270 nan 0.000 0.812 113 S N -1.315 114.415 115.700 0.049 0.000 2.718 113 S HA 0.338 4.808 4.470 -0.000 0.000 0.300 113 S C 0.890 175.522 174.600 0.055 0.000 1.117 113 S CA -0.867 57.348 58.200 0.025 0.000 1.002 113 S CB 2.365 65.569 63.200 0.007 0.000 1.092 113 S HN 0.155 nan 8.310 nan 0.000 0.542 114 E N 0.983 121.202 120.200 0.031 0.000 2.152 114 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 114 E C 2.237 178.936 176.600 0.165 0.000 0.983 114 E CA 0.955 57.404 56.400 0.082 0.000 0.818 114 E CB -0.199 29.520 29.700 0.033 0.000 0.758 114 E HN 0.808 nan 8.360 nan 0.000 0.467 115 R N 0.256 120.812 120.500 0.092 0.000 2.092 115 R HA 0.049 4.389 4.340 -0.000 0.000 0.231 115 R C 2.230 178.778 176.300 0.413 0.000 1.119 115 R CA 1.339 57.534 56.100 0.158 0.000 0.970 115 R CB -0.504 29.638 30.300 -0.264 0.000 0.864 115 R HN 0.003 nan 8.270 nan 0.000 0.440 116 A N 1.255 124.288 122.820 0.355 0.000 1.898 116 A HA -0.137 4.182 4.320 -0.000 0.000 0.216 116 A C 2.010 179.805 177.584 0.352 0.000 1.181 116 A CA 1.094 53.407 52.037 0.459 0.000 0.620 116 A CB -0.713 18.545 19.000 0.431 0.000 0.819 116 A HN 0.458 nan 8.150 nan 0.000 0.442 117 F N 0.931 120.943 119.950 0.103 0.000 2.126 117 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 117 F C 2.091 177.897 175.800 0.011 0.000 1.096 117 F CA 2.150 60.153 58.000 0.005 0.000 1.255 117 F CB -0.199 38.767 39.000 -0.056 0.000 0.997 117 F HN 0.139 nan 8.300 nan 0.000 0.479 118 K N -0.297 120.118 120.400 0.025 0.000 2.148 118 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 118 K C 1.944 178.531 176.600 -0.021 0.000 1.050 118 K CA 1.268 57.513 56.287 -0.070 0.000 0.942 118 K CB -0.501 32.077 32.500 0.131 0.000 0.724 118 K HN 0.277 nan 8.250 nan 0.000 0.446 119 L N 1.568 122.866 121.223 0.125 0.000 2.131 119 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 119 L C 2.296 179.071 176.870 -0.159 0.000 1.092 119 L CA 2.069 56.920 54.840 0.018 0.000 0.759 119 L CB -0.951 41.122 42.059 0.024 0.000 0.903 119 L HN 0.276 nan 8.230 nan 0.000 0.435 120 T N -3.056 111.411 114.554 -0.145 0.000 2.833 120 T HA -0.243 4.107 4.350 -0.000 0.000 0.269 120 T C 2.092 176.533 174.700 -0.432 0.000 1.054 120 T CA 1.241 63.172 62.100 -0.282 0.000 1.135 120 T CB -0.575 68.172 68.868 -0.201 0.000 0.869 120 T HN 0.444 nan 8.240 nan 0.000 0.466 121 R N 1.119 121.364 120.500 -0.425 0.000 2.096 121 R HA -0.130 4.209 4.340 -0.000 0.000 0.235 121 R C 1.716 177.863 176.300 -0.256 0.000 1.127 121 R CA 1.922 57.800 56.100 -0.370 0.000 0.968 121 R CB -0.371 29.706 30.300 -0.372 0.000 0.861 121 R HN 0.383 nan 8.270 nan 0.000 0.440 122 D N 0.132 120.391 120.400 -0.234 0.000 2.123 122 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 122 D C 1.734 177.812 176.300 -0.370 0.000 0.976 122 D CA 1.375 55.246 54.000 -0.214 0.000 0.831 122 D CB -0.235 40.504 40.800 -0.101 0.000 0.974 122 D HN 0.342 nan 8.370 nan 0.000 0.469 123 A N 0.805 123.298 122.820 -0.545 0.000 1.933 123 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 123 A C 2.346 179.649 177.584 -0.470 0.000 1.175 123 A CA 0.882 52.452 52.037 -0.779 0.000 0.628 123 A CB -0.690 17.587 19.000 -1.204 0.000 0.814 123 A HN 0.194 nan 8.150 nan 0.000 0.444 124 I N -0.878 119.415 120.570 -0.462 0.000 2.315 124 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 124 I C 2.523 178.525 176.117 -0.193 0.000 1.117 124 I CA 1.652 62.716 61.300 -0.394 0.000 1.404 124 I CB -0.267 37.389 38.000 -0.572 0.000 1.071 124 I HN 0.527 nan 8.210 nan 0.000 0.419 125 E N 1.303 121.397 120.200 -0.177 0.000 2.110 125 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 125 E C 2.319 178.860 176.600 -0.097 0.000 0.988 125 E CA 1.049 57.385 56.400 -0.106 0.000 0.804 125 E CB 0.054 29.693 29.700 -0.102 0.000 0.745 125 E HN 0.454 nan 8.360 nan 0.000 0.458 126 L N -0.091 121.023 121.223 -0.181 0.000 2.109 126 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 126 L C 0.829 177.717 176.870 0.031 0.000 1.086 126 L CA 0.561 55.281 54.840 -0.200 0.000 0.760 126 L CB 0.028 41.649 42.059 -0.730 0.000 0.910 126 L HN 0.120 nan 8.230 nan 0.000 0.437 127 N N -0.822 117.889 118.700 0.019 0.000 2.793 127 N HA 0.218 4.958 4.740 -0.000 0.000 0.251 127 N C 0.019 175.574 175.510 0.075 0.000 1.308 127 N CA 0.132 53.245 53.050 0.106 0.000 0.781 127 N CB 1.228 39.804 38.487 0.148 0.000 1.439 127 N HN 0.017 nan 8.380 nan 0.000 0.562 128 A N 1.868 124.761 122.820 0.122 0.000 2.239 128 A HA 0.282 4.602 4.320 -0.000 0.000 0.209 128 A C 1.584 179.414 177.584 0.411 0.000 1.171 128 A CA 1.167 53.365 52.037 0.268 0.000 0.768 128 A CB -0.182 18.975 19.000 0.260 0.000 0.790 128 A HN 0.642 nan 8.150 nan 0.000 0.478 129 A N -0.394 122.583 122.820 0.261 0.000 2.308 129 A HA 0.130 4.449 4.320 -0.000 0.000 0.217 129 A C 0.890 178.639 177.584 0.275 0.000 1.216 129 A CA -0.201 51.998 52.037 0.269 0.000 0.864 129 A CB -0.282 18.835 19.000 0.196 0.000 0.902 129 A HN 0.372 nan 8.150 nan 0.000 0.499 130 N N 1.029 119.852 118.700 0.206 0.000 2.448 130 N HA 0.083 4.823 4.740 -0.000 0.000 0.250 130 N C 0.773 176.391 175.510 0.180 0.000 1.136 130 N CA -0.254 52.831 53.050 0.059 0.000 0.953 130 N CB 0.156 38.614 38.487 -0.048 0.000 1.251 130 N HN 0.517 nan 8.380 nan 0.000 0.502 131 Y N 1.977 122.460 120.300 0.306 0.000 2.256 131 Y HA -0.098 4.452 4.550 -0.000 0.000 0.288 131 Y C 1.834 177.965 175.900 0.385 0.000 1.155 131 Y CA 0.988 59.307 58.100 0.365 0.000 1.203 131 Y CB -0.960 37.634 38.460 0.222 0.000 0.980 131 Y HN 0.220 nan 8.280 nan 0.000 0.530 132 T N 0.639 115.154 114.554 -0.064 0.000 2.746 132 T HA -0.157 4.192 4.350 -0.000 0.000 0.267 132 T C 2.057 176.982 174.700 0.375 0.000 1.039 132 T CA 1.762 63.989 62.100 0.211 0.000 1.142 132 T CB -0.676 68.230 68.868 0.062 0.000 0.866 132 T HN 0.294 nan 8.240 nan 0.000 0.444 133 V N -0.171 119.853 119.914 0.182 0.000 2.295 133 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 133 V C 2.080 178.243 176.094 0.114 0.000 1.049 133 V CA 1.498 63.822 62.300 0.039 0.000 1.024 133 V CB -0.734 30.799 31.823 -0.483 0.000 0.648 133 V HN 0.610 nan 8.190 nan 0.000 0.447 134 W N -0.584 120.823 121.300 0.179 0.000 2.363 134 W HA -0.169 4.491 4.660 -0.000 0.000 0.296 134 W C 2.657 179.366 176.519 0.317 0.000 1.212 134 W CA 1.618 59.064 57.345 0.168 0.000 1.260 134 W CB -0.502 29.050 29.460 0.153 0.000 1.131 134 W HN 0.381 nan 8.180 nan 0.000 0.530 135 H N -0.976 118.414 119.070 0.534 0.000 2.321 135 H HA -0.246 4.310 4.556 -0.000 0.000 0.300 135 H C 1.951 177.546 175.328 0.445 0.000 1.087 135 H CA 2.065 58.392 56.048 0.466 0.000 1.319 135 H CB -0.953 29.066 29.762 0.429 0.000 1.379 135 H HN 0.090 nan 8.280 nan 0.000 0.501 136 F N 1.402 121.431 119.950 0.132 0.000 2.126 136 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 136 F C 2.797 178.670 175.800 0.123 0.000 1.096 136 F CA 1.823 59.853 58.000 0.049 0.000 1.255 136 F CB -0.450 38.661 39.000 0.185 0.000 0.997 136 F HN 0.125 nan 8.300 nan 0.000 0.479 137 R N 0.159 120.765 120.500 0.177 0.000 2.096 137 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 137 R C 2.437 178.882 176.300 0.243 0.000 1.127 137 R CA 1.464 57.650 56.100 0.145 0.000 0.968 137 R CB -0.189 30.174 30.300 0.105 0.000 0.861 137 R HN 0.254 nan 8.270 nan 0.000 0.440 138 R N -0.333 120.359 120.500 0.320 0.000 2.092 138 R HA -0.067 4.273 4.340 -0.000 0.000 0.231 138 R C 2.284 178.747 176.300 0.272 0.000 1.119 138 R CA 1.373 57.722 56.100 0.415 0.000 0.970 138 R CB -0.232 30.330 30.300 0.436 0.000 0.864 138 R HN 0.098 nan 8.270 nan 0.000 0.440 139 V N 1.729 121.657 119.914 0.023 0.000 2.287 139 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 139 V C 2.325 178.338 176.094 -0.135 0.000 1.053 139 V CA 1.744 63.995 62.300 -0.083 0.000 1.027 139 V CB -0.418 31.282 31.823 -0.205 0.000 0.646 139 V HN 0.294 nan 8.190 nan 0.000 0.447 140 L N -0.914 120.168 121.223 -0.236 0.000 2.046 140 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 140 L C 2.424 179.191 176.870 -0.172 0.000 1.077 140 L CA 1.366 56.074 54.840 -0.221 0.000 0.747 140 L CB -0.579 41.373 42.059 -0.178 0.000 0.896 140 L HN 0.298 nan 8.230 nan 0.000 0.432 141 L N -0.557 120.642 121.223 -0.039 0.000 2.079 141 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 141 L C 2.868 179.660 176.870 -0.129 0.000 1.081 141 L CA 1.347 56.154 54.840 -0.055 0.000 0.752 141 L CB -0.430 41.782 42.059 0.256 0.000 0.896 141 L HN 0.264 nan 8.230 nan 0.000 0.433 142 R N -0.678 119.741 120.500 -0.135 0.000 2.052 142 R HA -0.087 4.252 4.340 -0.000 0.000 0.226 142 R C 2.563 178.750 176.300 -0.188 0.000 1.145 142 R CA 1.416 57.370 56.100 -0.243 0.000 0.952 142 R CB -0.096 30.045 30.300 -0.265 0.000 0.847 142 R HN 0.166 nan 8.270 nan 0.000 0.431 143 S N 1.149 116.758 115.700 -0.152 0.000 2.372 143 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 143 S C 1.698 176.212 174.600 -0.144 0.000 1.044 143 S CA 1.364 59.486 58.200 -0.130 0.000 1.050 143 S CB -0.198 62.933 63.200 -0.115 0.000 0.901 143 S HN 0.301 nan 8.310 nan 0.000 0.447 144 L N 0.836 121.947 121.223 -0.186 0.000 2.591 144 L HA 0.160 4.499 4.340 -0.000 0.000 0.228 144 L C 0.231 176.980 176.870 -0.202 0.000 1.133 144 L CA 0.077 54.796 54.840 -0.202 0.000 0.880 144 L CB -0.616 41.273 42.059 -0.284 0.000 1.033 144 L HN 0.285 nan 8.230 nan 0.000 0.450 145 Q N 0.863 120.548 119.800 -0.191 0.000 2.439 145 Q HA -0.170 4.170 4.340 -0.000 0.000 0.325 145 Q C -0.354 175.542 176.000 -0.173 0.000 1.372 145 Q CA 0.530 56.231 55.803 -0.170 0.000 0.909 145 Q CB -0.929 27.728 28.738 -0.134 0.000 1.167 145 Q HN 0.336 nan 8.270 nan 0.000 0.418 146 K N 1.051 121.319 120.400 -0.220 0.000 2.219 146 K HA 0.083 4.403 4.320 -0.000 0.000 0.258 146 K C 0.166 176.698 176.600 -0.113 0.000 1.008 146 K CA -0.449 55.701 56.287 -0.228 0.000 0.928 146 K CB 0.426 32.688 32.500 -0.397 0.000 0.983 146 K HN 0.146 nan 8.250 nan 0.000 0.484 147 D N 2.410 122.760 120.400 -0.083 0.000 2.363 147 D HA -0.034 4.606 4.640 -0.000 0.000 0.263 147 D C 0.931 177.239 176.300 0.014 0.000 1.258 147 D CA 0.182 54.164 54.000 -0.031 0.000 0.907 147 D CB 0.320 41.105 40.800 -0.025 0.000 1.107 147 D HN 0.355 nan 8.370 nan 0.000 0.495 148 L N 2.918 124.165 121.223 0.039 0.000 2.291 148 L HA -0.136 4.204 4.340 -0.000 0.000 0.214 148 L C 2.095 179.006 176.870 0.069 0.000 1.120 148 L CA 0.531 55.426 54.840 0.092 0.000 0.799 148 L CB -0.187 41.956 42.059 0.139 0.000 0.925 148 L HN 0.419 nan 8.230 nan 0.000 0.446 149 Q N 0.087 119.911 119.800 0.040 0.000 2.167 149 Q HA -0.184 4.155 4.340 -0.000 0.000 0.202 149 Q C 2.269 178.286 176.000 0.029 0.000 0.970 149 Q CA 1.510 57.327 55.803 0.024 0.000 0.855 149 Q CB 0.008 28.753 28.738 0.011 0.000 0.911 149 Q HN 0.307 nan 8.270 nan 0.000 0.438 150 E N -0.366 119.858 120.200 0.040 0.000 2.107 150 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 150 E C 1.694 178.354 176.600 0.101 0.000 0.982 150 E CA 1.174 57.606 56.400 0.052 0.000 0.809 150 E CB -0.122 29.599 29.700 0.036 0.000 0.756 150 E HN 0.540 nan 8.360 nan 0.000 0.459 151 E N -0.260 120.017 120.200 0.129 0.000 2.204 151 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 151 E C 1.994 178.708 176.600 0.190 0.000 0.989 151 E CA 1.376 57.910 56.400 0.223 0.000 0.824 151 E CB -0.260 29.592 29.700 0.253 0.000 0.756 151 E HN 0.306 nan 8.360 nan 0.000 0.477 152 M N 0.541 120.185 119.600 0.074 0.000 2.175 152 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 152 M C 1.527 177.795 176.300 -0.054 0.000 1.063 152 M CA 1.119 56.403 55.300 -0.028 0.000 1.119 152 M CB -0.917 31.648 32.600 -0.059 0.000 1.377 152 M HN 0.158 nan 8.290 nan 0.000 0.415 153 N N -0.307 118.399 118.700 0.009 0.000 2.142 153 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 153 N C 1.652 177.187 175.510 0.041 0.000 1.023 153 N CA 1.067 54.118 53.050 0.003 0.000 0.852 153 N CB -0.683 37.824 38.487 0.032 0.000 0.998 153 N HN 0.372 nan 8.380 nan 0.000 0.424 154 Y N 1.532 121.821 120.300 -0.018 0.000 2.049 154 Y HA -0.154 4.396 4.550 -0.000 0.000 0.277 154 Y C 2.293 178.188 175.900 -0.009 0.000 1.143 154 Y CA 1.219 59.321 58.100 0.003 0.000 1.115 154 Y CB -0.733 37.757 38.460 0.049 0.000 0.975 154 Y HN -0.069 nan 8.280 nan 0.000 0.487 155 I N 0.472 120.995 120.570 -0.078 0.000 2.454 155 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 155 I C 2.197 178.102 176.117 -0.353 0.000 1.156 155 I CA 1.211 62.368 61.300 -0.237 0.000 1.433 155 I CB -0.623 37.338 38.000 -0.064 0.000 1.082 155 I HN 0.403 nan 8.210 nan 0.000 0.432 156 I N -0.027 120.342 120.570 -0.335 0.000 2.286 156 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 156 I C 2.484 178.502 176.117 -0.165 0.000 1.115 156 I CA 1.274 62.334 61.300 -0.399 0.000 1.392 156 I CB -0.631 37.155 38.000 -0.357 0.000 1.065 156 I HN 0.269 nan 8.210 nan 0.000 0.418 157 A N 1.110 123.835 122.820 -0.158 0.000 1.897 157 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 157 A C 2.216 179.704 177.584 -0.159 0.000 1.181 157 A CA 0.936 52.905 52.037 -0.113 0.000 0.620 157 A CB -0.436 18.511 19.000 -0.088 0.000 0.821 157 A HN 0.242 nan 8.150 nan 0.000 0.443 158 I N 0.293 120.700 120.570 -0.272 0.000 2.163 158 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 158 I C 2.413 178.398 176.117 -0.221 0.000 1.085 158 I CA 1.504 62.648 61.300 -0.260 0.000 1.347 158 I CB -1.153 36.647 38.000 -0.334 0.000 1.044 158 I HN 0.310 nan 8.210 nan 0.000 0.408 159 I N 0.577 120.976 120.570 -0.285 0.000 2.286 159 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 159 I C 2.404 178.410 176.117 -0.186 0.000 1.115 159 I CA 1.236 62.329 61.300 -0.345 0.000 1.392 159 I CB -0.354 37.333 38.000 -0.521 0.000 1.065 159 I HN 0.248 nan 8.210 nan 0.000 0.418 160 E N 0.706 120.852 120.200 -0.089 0.000 2.153 160 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 160 E C 2.336 178.903 176.600 -0.055 0.000 0.988 160 E CA 1.577 57.945 56.400 -0.053 0.000 0.811 160 E CB -0.046 29.647 29.700 -0.012 0.000 0.746 160 E HN 0.617 nan 8.360 nan 0.000 0.466 161 E N 0.646 120.806 120.200 -0.066 0.000 2.230 161 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 161 E C 0.843 177.417 176.600 -0.044 0.000 0.987 161 E CA 0.664 57.036 56.400 -0.047 0.000 0.841 161 E CB -0.080 29.591 29.700 -0.048 0.000 0.783 161 E HN 0.247 nan 8.360 nan 0.000 0.481 162 Q N -0.363 119.394 119.800 -0.071 0.000 3.048 162 Q HA 0.156 4.496 4.340 -0.000 0.000 0.337 162 Q C -2.153 173.795 176.000 -0.087 0.000 0.845 162 Q CA -1.357 54.410 55.803 -0.061 0.000 0.942 162 Q CB 1.941 30.649 28.738 -0.051 0.000 1.454 162 Q HN 0.293 nan 8.270 nan 0.000 0.392 163 P HA -0.158 nan 4.420 nan 0.000 0.226 163 P C 0.387 177.765 177.300 0.131 0.000 1.146 163 P CA 0.993 64.139 63.100 0.076 0.000 0.773 163 P CB 0.402 32.157 31.700 0.090 0.000 0.772 164 K N -0.701 119.664 120.400 -0.059 0.000 2.373 164 K HA 0.117 4.437 4.320 -0.000 0.000 0.202 164 K C 0.606 176.942 176.600 -0.440 0.000 1.025 164 K CA -0.280 55.842 56.287 -0.275 0.000 1.115 164 K CB -0.004 32.474 32.500 -0.037 0.000 0.858 164 K HN 0.091 nan 8.250 nan 0.000 0.525 165 N N 0.812 119.364 118.700 -0.247 0.000 2.422 165 N HA 0.015 4.754 4.740 -0.000 0.000 0.264 165 N C 0.599 176.052 175.510 -0.095 0.000 1.063 165 N CA 0.114 53.094 53.050 -0.116 0.000 0.959 165 N CB 0.484 38.941 38.487 -0.049 0.000 1.087 165 N HN -0.038 nan 8.380 nan 0.000 0.483 166 Y N 2.605 122.933 120.300 0.046 0.000 2.181 166 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 166 Y C 2.129 178.078 175.900 0.083 0.000 1.146 166 Y CA 1.347 59.534 58.100 0.144 0.000 1.164 166 Y CB 0.084 38.631 38.460 0.145 0.000 0.982 166 Y HN 0.566 nan 8.280 nan 0.000 0.515 167 Q N -0.270 119.613 119.800 0.138 0.000 2.096 167 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 167 Q C 2.556 178.277 176.000 -0.465 0.000 0.982 167 Q CA 2.016 57.755 55.803 -0.105 0.000 0.850 167 Q CB -0.769 27.882 28.738 -0.145 0.000 0.901 167 Q HN 0.556 nan 8.270 nan 0.000 0.422 168 V N -3.407 116.200 119.914 -0.511 0.000 2.453 168 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 168 V C 1.599 177.406 176.094 -0.477 0.000 1.048 168 V CA 1.334 63.209 62.300 -0.707 0.000 1.049 168 V CB -0.988 30.478 31.823 -0.595 0.000 0.672 168 V HN 0.354 nan 8.190 nan 0.000 0.457 169 W N 0.295 121.449 121.300 -0.244 0.000 2.418 169 W HA 0.007 4.667 4.660 -0.000 0.000 0.292 169 W C 2.688 179.123 176.519 -0.141 0.000 1.213 169 W CA 1.525 58.757 57.345 -0.189 0.000 1.283 169 W CB -0.510 28.895 29.460 -0.092 0.000 1.119 169 W HN 0.441 nan 8.180 nan 0.000 0.542 170 H N -1.406 117.696 119.070 0.054 0.000 2.353 170 H HA -0.228 4.328 4.556 -0.000 0.000 0.300 170 H C 2.083 177.338 175.328 -0.121 0.000 1.090 170 H CA 2.482 58.514 56.048 -0.025 0.000 1.327 170 H CB -0.577 29.186 29.762 0.001 0.000 1.383 170 H HN 0.160 nan 8.280 nan 0.000 0.508 171 H N 0.263 119.097 119.070 -0.393 0.000 2.319 171 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 171 H C 2.617 177.702 175.328 -0.405 0.000 1.092 171 H CA 2.072 57.851 56.048 -0.449 0.000 1.302 171 H CB -0.105 29.328 29.762 -0.549 0.000 1.373 171 H HN 0.256 nan 8.280 nan 0.000 0.497 172 R N 0.199 120.499 120.500 -0.332 0.000 2.096 172 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 172 R C 2.546 178.705 176.300 -0.235 0.000 1.127 172 R CA 1.551 57.458 56.100 -0.322 0.000 0.968 172 R CB -0.151 29.922 30.300 -0.378 0.000 0.861 172 R HN 0.318 nan 8.270 nan 0.000 0.440 173 R N 0.042 120.410 120.500 -0.221 0.000 2.081 173 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 173 R C 2.031 178.070 176.300 -0.436 0.000 1.131 173 R CA 1.540 57.446 56.100 -0.324 0.000 0.960 173 R CB -0.164 29.819 30.300 -0.528 0.000 0.856 173 R HN 0.106 nan 8.270 nan 0.000 0.436 174 V N 1.482 121.034 119.914 -0.603 0.000 2.343 174 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 174 V C 2.390 177.981 176.094 -0.839 0.000 1.051 174 V CA 1.715 63.560 62.300 -0.759 0.000 1.036 174 V CB -0.400 30.843 31.823 -0.966 0.000 0.654 174 V HN 0.350 nan 8.190 nan 0.000 0.451 175 L N -0.487 120.320 121.223 -0.692 0.000 2.017 175 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 175 L C 2.483 179.310 176.870 -0.071 0.000 1.073 175 L CA 1.292 55.895 54.840 -0.396 0.000 0.745 175 L CB -0.696 41.183 42.059 -0.299 0.000 0.894 175 L HN 0.203 nan 8.230 nan 0.000 0.432 176 V N -0.194 119.719 119.914 -0.002 0.000 2.490 176 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 176 V C 2.338 178.641 176.094 0.349 0.000 1.061 176 V CA 1.686 64.098 62.300 0.186 0.000 1.064 176 V CB -0.488 31.538 31.823 0.339 0.000 0.670 176 V HN 0.460 nan 8.190 nan 0.000 0.461 177 E N -1.027 119.369 120.200 0.326 0.000 2.072 177 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 177 E C 2.133 178.970 176.600 0.394 0.000 0.985 177 E CA 1.522 58.159 56.400 0.395 0.000 0.801 177 E CB -0.173 29.680 29.700 0.255 0.000 0.750 177 E HN 0.640 nan 8.360 nan 0.000 0.452 178 W N 0.828 122.200 121.300 0.120 0.000 2.355 178 W HA -0.091 4.569 4.660 -0.000 0.000 0.309 178 W C 2.000 178.565 176.519 0.076 0.000 1.206 178 W CA 0.727 58.116 57.345 0.074 0.000 1.284 178 W CB -0.904 28.574 29.460 0.029 0.000 1.145 178 W HN 0.099 nan 8.180 nan 0.000 0.502 179 L N 0.474 121.890 121.223 0.320 0.000 2.395 179 L HA -0.063 4.277 4.340 -0.000 0.000 0.218 179 L C 1.214 178.188 176.870 0.174 0.000 1.130 179 L CA 0.703 55.657 54.840 0.191 0.000 0.826 179 L CB -0.620 41.513 42.059 0.124 0.000 0.941 179 L HN -0.133 nan 8.230 nan 0.000 0.451 180 K N 0.530 121.086 120.400 0.260 0.000 3.020 180 K HA -0.234 4.086 4.320 -0.000 0.000 0.266 180 K C -0.202 176.511 176.600 0.188 0.000 1.067 180 K CA 0.870 57.364 56.287 0.346 0.000 0.780 180 K CB -1.739 30.914 32.500 0.255 0.000 1.220 180 K HN 0.361 nan 8.250 nan 0.000 0.483 181 D N 0.297 120.699 120.400 0.003 0.000 2.462 181 D HA 0.243 4.883 4.640 -0.000 0.000 0.245 181 D C -1.762 174.326 176.300 -0.354 0.000 1.122 181 D CA -1.978 51.933 54.000 -0.148 0.000 0.864 181 D CB 1.290 42.057 40.800 -0.054 0.000 1.098 181 D HN -0.067 nan 8.370 nan 0.000 0.541 182 P HA 0.059 nan 4.420 nan 0.000 0.274 182 P C 0.901 178.013 177.300 -0.314 0.000 1.352 182 P CA -0.020 62.693 63.100 -0.644 0.000 0.947 182 P CB 0.315 31.271 31.700 -1.240 0.000 1.437 183 S N 0.472 116.041 115.700 -0.218 0.000 2.420 183 S HA -0.235 4.235 4.470 -0.000 0.000 0.237 183 S C 1.861 176.409 174.600 -0.086 0.000 1.023 183 S CA 1.200 59.323 58.200 -0.128 0.000 0.991 183 S CB -0.973 62.173 63.200 -0.090 0.000 0.792 183 S HN 0.279 nan 8.310 nan 0.000 0.488 184 Q N 0.045 119.800 119.800 -0.076 0.000 2.339 184 Q HA 0.091 4.431 4.340 -0.000 0.000 0.205 184 Q C 1.931 177.947 176.000 0.027 0.000 0.925 184 Q CA 0.439 56.224 55.803 -0.030 0.000 0.898 184 Q CB -0.030 28.680 28.738 -0.047 0.000 1.013 184 Q HN 0.464 nan 8.270 nan 0.000 0.504 185 E N 1.636 121.848 120.200 0.020 0.000 2.035 185 E HA -0.215 4.135 4.350 -0.000 0.000 0.204 185 E C 2.076 178.743 176.600 0.112 0.000 1.025 185 E CA 1.194 57.673 56.400 0.130 0.000 0.835 185 E CB -0.528 29.224 29.700 0.085 0.000 0.764 185 E HN 0.354 nan 8.360 nan 0.000 0.457 186 L N 0.580 121.790 121.223 -0.021 0.000 2.081 186 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 186 L C 2.674 179.469 176.870 -0.124 0.000 1.080 186 L CA 1.659 56.432 54.840 -0.111 0.000 0.754 186 L CB -0.462 41.497 42.059 -0.167 0.000 0.893 186 L HN 0.244 nan 8.230 nan 0.000 0.433 187 E N 0.124 120.296 120.200 -0.047 0.000 2.072 187 E HA -0.240 4.110 4.350 -0.000 0.000 0.190 187 E C 2.184 178.791 176.600 0.012 0.000 0.982 187 E CA 0.838 57.219 56.400 -0.033 0.000 0.803 187 E CB -0.114 29.585 29.700 -0.002 0.000 0.755 187 E HN 0.353 nan 8.360 nan 0.000 0.453 188 F N 1.604 121.520 119.950 -0.057 0.000 2.102 188 F HA -0.146 4.380 4.527 -0.000 0.000 0.298 188 F C 1.874 177.657 175.800 -0.029 0.000 1.105 188 F CA 1.560 59.533 58.000 -0.044 0.000 1.239 188 F CB -0.274 38.701 39.000 -0.041 0.000 0.991 188 F HN 0.010 nan 8.300 nan 0.000 0.474 189 I N 0.431 120.880 120.570 -0.200 0.000 2.286 189 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 189 I C 2.669 178.594 176.117 -0.320 0.000 1.115 189 I CA 1.152 62.276 61.300 -0.293 0.000 1.392 189 I CB -0.956 36.986 38.000 -0.096 0.000 1.065 189 I HN 0.270 nan 8.210 nan 0.000 0.418 190 A N 0.409 123.079 122.820 -0.250 0.000 1.972 190 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 190 A C 1.919 179.434 177.584 -0.115 0.000 1.169 190 A CA 1.864 53.809 52.037 -0.153 0.000 0.635 190 A CB -0.462 18.459 19.000 -0.130 0.000 0.810 190 A HN 0.348 nan 8.150 nan 0.000 0.446 191 D N 0.097 120.393 120.400 -0.172 0.000 2.103 191 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 191 D C 1.934 178.121 176.300 -0.188 0.000 0.978 191 D CA 0.926 54.837 54.000 -0.149 0.000 0.829 191 D CB -0.252 40.465 40.800 -0.140 0.000 0.981 191 D HN 0.325 nan 8.370 nan 0.000 0.464 192 I N 1.057 121.434 120.570 -0.323 0.000 2.179 192 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 192 I C 2.471 178.495 176.117 -0.156 0.000 1.088 192 I CA 0.754 61.903 61.300 -0.252 0.000 1.357 192 I CB -0.983 36.841 38.000 -0.294 0.000 1.051 192 I HN 0.051 nan 8.210 nan 0.000 0.409 193 L N 0.361 121.466 121.223 -0.197 0.000 2.450 193 L HA -0.174 4.166 4.340 -0.000 0.000 0.224 193 L C 2.184 179.023 176.870 -0.052 0.000 1.149 193 L CA 0.768 55.511 54.840 -0.160 0.000 0.816 193 L CB -0.649 41.250 42.059 -0.266 0.000 0.932 193 L HN 0.415 nan 8.230 nan 0.000 0.449 194 N N -0.057 118.613 118.700 -0.051 0.000 2.354 194 N HA -0.138 4.602 4.740 -0.000 0.000 0.179 194 N C 1.524 177.028 175.510 -0.009 0.000 1.021 194 N CA 0.651 53.692 53.050 -0.015 0.000 0.887 194 N CB 0.293 38.770 38.487 -0.017 0.000 0.974 194 N HN 0.545 nan 8.380 nan 0.000 0.437 195 Q N -0.874 118.913 119.800 -0.021 0.000 2.376 195 Q HA 0.060 4.400 4.340 -0.000 0.000 0.206 195 Q C -0.516 175.492 176.000 0.013 0.000 0.921 195 Q CA 0.462 56.262 55.803 -0.005 0.000 0.911 195 Q CB 0.655 29.383 28.738 -0.016 0.000 1.032 195 Q HN 0.064 nan 8.270 nan 0.000 0.510 196 D N -0.656 119.754 120.400 0.016 0.000 2.351 196 D HA 0.239 4.878 4.640 -0.000 0.000 0.235 196 D C -0.382 175.958 176.300 0.067 0.000 1.331 196 D CA -0.208 53.821 54.000 0.048 0.000 0.959 196 D CB 0.821 41.655 40.800 0.055 0.000 1.432 196 D HN 0.035 nan 8.370 nan 0.000 0.544 197 A N 3.204 126.086 122.820 0.103 0.000 2.259 197 A HA -0.065 4.255 4.320 -0.000 0.000 0.212 197 A C 1.342 179.157 177.584 0.386 0.000 1.178 197 A CA 0.894 53.046 52.037 0.191 0.000 0.734 197 A CB 0.007 19.109 19.000 0.170 0.000 0.774 197 A HN 0.434 nan 8.150 nan 0.000 0.481 198 K N -0.240 120.336 120.400 0.292 0.000 2.469 198 K HA 0.084 4.404 4.320 -0.000 0.000 0.204 198 K C 0.032 176.825 176.600 0.322 0.000 1.047 198 K CA -0.427 56.065 56.287 0.341 0.000 1.072 198 K CB 0.252 32.870 32.500 0.196 0.000 0.863 198 K HN 0.288 nan 8.250 nan 0.000 0.530 199 N N 1.557 120.394 118.700 0.228 0.000 2.418 199 N HA -0.122 4.618 4.740 -0.000 0.000 0.277 199 N C 0.513 176.128 175.510 0.175 0.000 1.317 199 N CA 0.466 53.611 53.050 0.157 0.000 0.922 199 N CB 0.215 38.737 38.487 0.058 0.000 1.194 199 N HN 0.193 nan 8.380 nan 0.000 0.485 200 Y N 4.692 125.001 120.300 0.014 0.000 2.207 200 Y HA -0.248 4.302 4.550 -0.000 0.000 0.287 200 Y C 2.085 177.817 175.900 -0.280 0.000 1.156 200 Y CA 1.741 59.787 58.100 -0.090 0.000 1.182 200 Y CB 0.052 38.383 38.460 -0.214 0.000 0.979 200 Y HN 0.715 nan 8.280 nan 0.000 0.521 201 H N -1.413 117.509 119.070 -0.246 0.000 2.353 201 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 201 H C 2.344 176.995 175.328 -1.128 0.000 1.090 201 H CA 1.177 56.762 56.048 -0.771 0.000 1.327 201 H CB -0.585 28.425 29.762 -1.254 0.000 1.383 201 H HN 0.477 nan 8.280 nan 0.000 0.508 202 A N 0.998 123.318 122.820 -0.833 0.000 1.877 202 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 202 A C 2.259 179.562 177.584 -0.468 0.000 1.186 202 A CA 1.293 52.880 52.037 -0.748 0.000 0.620 202 A CB -1.195 17.522 19.000 -0.472 0.000 0.822 202 A HN 0.439 nan 8.150 nan 0.000 0.443 203 W N -0.243 120.883 121.300 -0.289 0.000 2.363 203 W HA -0.147 4.513 4.660 -0.000 0.000 0.296 203 W C 2.654 178.991 176.519 -0.304 0.000 1.212 203 W CA 1.405 58.591 57.345 -0.266 0.000 1.260 203 W CB -0.164 29.105 29.460 -0.318 0.000 1.131 203 W HN 0.557 nan 8.180 nan 0.000 0.530 204 Q N -0.325 119.385 119.800 -0.150 0.000 2.050 204 Q HA -0.303 4.037 4.340 -0.000 0.000 0.202 204 Q C 2.089 178.093 176.000 0.006 0.000 0.980 204 Q CA 2.111 57.836 55.803 -0.129 0.000 0.840 204 Q CB -0.481 28.175 28.738 -0.138 0.000 0.898 204 Q HN 0.394 nan 8.270 nan 0.000 0.424 205 H N 0.085 119.089 119.070 -0.111 0.000 2.353 205 H HA -0.038 4.518 4.556 -0.000 0.000 0.300 205 H C 2.121 177.562 175.328 0.188 0.000 1.090 205 H CA 1.957 58.063 56.048 0.096 0.000 1.327 205 H CB 0.097 29.921 29.762 0.104 0.000 1.383 205 H HN 0.158 nan 8.280 nan 0.000 0.508 206 R N 0.050 120.595 120.500 0.075 0.000 2.081 206 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 206 R C 2.259 178.550 176.300 -0.015 0.000 1.131 206 R CA 1.848 57.954 56.100 0.010 0.000 0.960 206 R CB -0.003 30.270 30.300 -0.045 0.000 0.856 206 R HN 0.522 nan 8.270 nan 0.000 0.436 207 Q N -1.139 118.627 119.800 -0.058 0.000 2.167 207 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 207 Q C 1.660 177.679 176.000 0.031 0.000 0.970 207 Q CA 1.518 57.217 55.803 -0.174 0.000 0.855 207 Q CB -0.172 28.205 28.738 -0.602 0.000 0.911 207 Q HN 0.466 nan 8.270 nan 0.000 0.438 208 W N 0.666 121.907 121.300 -0.098 0.000 2.379 208 W HA -0.183 4.477 4.660 -0.000 0.000 0.307 208 W C 1.798 178.290 176.519 -0.045 0.000 1.200 208 W CA 1.208 58.520 57.345 -0.054 0.000 1.297 208 W CB -0.391 29.021 29.460 -0.080 0.000 1.140 208 W HN -0.196 nan 8.180 nan 0.000 0.507 209 V N 1.560 121.325 119.914 -0.247 0.000 2.255 209 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 209 V C 2.324 178.236 176.094 -0.303 0.000 1.051 209 V CA 2.307 64.374 62.300 -0.388 0.000 1.018 209 V CB -1.022 30.693 31.823 -0.180 0.000 0.641 209 V HN 0.233 nan 8.190 nan 0.000 0.445 210 I N -0.356 120.035 120.570 -0.298 0.000 2.208 210 I HA -0.345 3.825 4.170 -0.000 0.000 0.245 210 I C 2.651 178.335 176.117 -0.723 0.000 1.097 210 I CA 2.077 63.070 61.300 -0.513 0.000 1.363 210 I CB -0.316 37.370 38.000 -0.523 0.000 1.051 210 I HN 0.379 nan 8.210 nan 0.000 0.413 211 Q N 0.906 120.433 119.800 -0.456 0.000 2.046 211 Q HA -0.263 4.077 4.340 -0.000 0.000 0.200 211 Q C 2.058 177.910 176.000 -0.246 0.000 0.975 211 Q CA 1.705 57.386 55.803 -0.204 0.000 0.836 211 Q CB -0.029 28.763 28.738 0.091 0.000 0.896 211 Q HN 0.269 nan 8.270 nan 0.000 0.428 212 E N -0.612 119.294 120.200 -0.490 0.000 2.110 212 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 212 E C 0.335 176.451 176.600 -0.807 0.000 0.988 212 E CA 1.231 57.197 56.400 -0.724 0.000 0.804 212 E CB -0.022 28.913 29.700 -1.275 0.000 0.745 212 E HN 0.466 nan 8.360 nan 0.000 0.458 213 F N 0.146 119.873 119.950 -0.372 0.000 2.668 213 F HA 0.289 4.816 4.527 -0.000 0.000 0.301 213 F C -0.020 175.662 175.800 -0.196 0.000 1.106 213 F CA -0.064 57.788 58.000 -0.246 0.000 1.289 213 F CB -0.087 38.762 39.000 -0.252 0.000 1.006 213 F HN -0.123 nan 8.300 nan 0.000 0.535 214 R N 0.646 121.084 120.500 -0.105 0.000 3.092 214 R HA -0.227 4.112 4.340 -0.000 0.000 0.245 214 R C -1.618 174.607 176.300 -0.125 0.000 0.881 214 R CA 0.584 56.652 56.100 -0.054 0.000 0.614 214 R CB -2.563 27.830 30.300 0.156 0.000 1.128 214 R HN 0.526 nan 8.270 nan 0.000 0.483 215 L N 1.243 122.233 121.223 -0.389 0.000 3.048 215 L HA 0.294 4.634 4.340 -0.000 0.000 0.234 215 L C 0.544 177.255 176.870 -0.266 0.000 1.318 215 L CA -0.665 54.032 54.840 -0.238 0.000 1.109 215 L CB -0.187 41.750 42.059 -0.204 0.000 1.480 215 L HN 0.422 nan 8.230 nan 0.000 0.495 216 W N -0.474 120.811 121.300 -0.023 0.000 2.658 216 W HA -0.029 4.631 4.660 -0.000 0.000 0.263 216 W C 1.874 178.375 176.519 -0.030 0.000 1.274 216 W CA -0.136 57.186 57.345 -0.038 0.000 1.343 216 W CB -0.085 29.325 29.460 -0.083 0.000 1.106 216 W HN 0.318 nan 8.180 nan 0.000 0.615 217 D N 0.941 121.446 120.400 0.175 0.000 2.191 217 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 217 D C 1.038 177.380 176.300 0.070 0.000 1.007 217 D CA 1.779 55.836 54.000 0.095 0.000 0.865 217 D CB -0.552 40.281 40.800 0.056 0.000 0.929 217 D HN 0.285 nan 8.370 nan 0.000 0.447 218 N N -0.633 118.102 118.700 0.059 0.000 2.184 218 N HA 0.000 4.740 4.740 -0.000 0.000 0.206 218 N C 1.178 176.746 175.510 0.097 0.000 1.151 218 N CA -0.018 53.067 53.050 0.058 0.000 0.878 218 N CB 0.610 39.117 38.487 0.033 0.000 1.014 218 N HN 0.039 nan 8.380 nan 0.000 0.512 219 E N 0.827 121.098 120.200 0.120 0.000 2.077 219 E HA -0.073 4.276 4.350 -0.000 0.000 0.193 219 E C 1.569 178.286 176.600 0.194 0.000 0.989 219 E CA 0.724 57.238 56.400 0.189 0.000 0.800 219 E CB -0.180 29.652 29.700 0.220 0.000 0.746 219 E HN 0.192 nan 8.360 nan 0.000 0.452 220 L N 0.840 122.133 121.223 0.115 0.000 2.187 220 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 220 L C 2.268 179.140 176.870 0.003 0.000 1.100 220 L CA 1.891 56.749 54.840 0.031 0.000 0.765 220 L CB -0.497 41.546 42.059 -0.026 0.000 0.904 220 L HN 0.267 nan 8.230 nan 0.000 0.437 221 Q N -2.223 117.605 119.800 0.046 0.000 2.137 221 Q HA -0.241 4.099 4.340 -0.000 0.000 0.198 221 Q C 2.177 178.221 176.000 0.074 0.000 0.960 221 Q CA 1.364 57.189 55.803 0.036 0.000 0.847 221 Q CB -0.256 28.511 28.738 0.049 0.000 0.915 221 Q HN 0.622 nan 8.270 nan 0.000 0.448 222 Y N 0.324 120.630 120.300 0.009 0.000 2.181 222 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 222 Y C 1.941 177.859 175.900 0.030 0.000 1.146 222 Y CA 1.290 59.406 58.100 0.027 0.000 1.164 222 Y CB -0.327 38.163 38.460 0.050 0.000 0.982 222 Y HN -0.083 nan 8.280 nan 0.000 0.515 223 V N 0.555 120.465 119.914 -0.006 0.000 2.295 223 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 223 V C 2.100 178.066 176.094 -0.213 0.000 1.049 223 V CA 2.299 64.520 62.300 -0.131 0.000 1.024 223 V CB -0.616 31.156 31.823 -0.084 0.000 0.648 223 V HN 0.397 nan 8.190 nan 0.000 0.447 224 D N -0.724 119.581 120.400 -0.158 0.000 2.144 224 D HA -0.211 4.429 4.640 -0.000 0.000 0.199 224 D C 2.171 178.408 176.300 -0.104 0.000 0.984 224 D CA 1.481 55.407 54.000 -0.124 0.000 0.834 224 D CB -0.140 40.605 40.800 -0.091 0.000 0.955 224 D HN 0.573 nan 8.370 nan 0.000 0.465 225 Q N 0.337 120.063 119.800 -0.124 0.000 2.079 225 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 225 Q C 2.358 178.262 176.000 -0.160 0.000 0.974 225 Q CA 0.794 56.526 55.803 -0.118 0.000 0.840 225 Q CB -0.058 28.615 28.738 -0.109 0.000 0.898 225 Q HN 0.283 nan 8.270 nan 0.000 0.430 226 L N 0.449 121.514 121.223 -0.263 0.000 2.217 226 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 226 L C 2.332 179.110 176.870 -0.153 0.000 1.107 226 L CA 0.471 55.180 54.840 -0.219 0.000 0.783 226 L CB -0.190 41.706 42.059 -0.272 0.000 0.919 226 L HN 0.323 nan 8.230 nan 0.000 0.442 227 L N -0.701 120.407 121.223 -0.192 0.000 2.291 227 L HA -0.164 4.176 4.340 -0.000 0.000 0.214 227 L C 2.685 179.503 176.870 -0.087 0.000 1.120 227 L CA 0.654 55.379 54.840 -0.192 0.000 0.799 227 L CB -0.326 41.539 42.059 -0.323 0.000 0.925 227 L HN 0.080 nan 8.230 nan 0.000 0.446 228 K N -0.555 119.804 120.400 -0.068 0.000 2.116 228 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 228 K C 1.820 178.408 176.600 -0.020 0.000 1.052 228 K CA 0.794 57.061 56.287 -0.033 0.000 0.952 228 K CB -0.175 32.310 32.500 -0.025 0.000 0.729 228 K HN 0.473 nan 8.250 nan 0.000 0.446 229 E N 0.139 120.321 120.200 -0.030 0.000 2.150 229 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 229 E C 0.134 176.738 176.600 0.007 0.000 0.985 229 E CA 1.188 57.581 56.400 -0.012 0.000 0.814 229 E CB 0.190 29.877 29.700 -0.021 0.000 0.752 229 E HN 0.256 nan 8.360 nan 0.000 0.466 230 D N -0.766 119.639 120.400 0.008 0.000 2.362 230 D HA -0.027 4.613 4.640 -0.000 0.000 0.232 230 D C -0.060 176.276 176.300 0.060 0.000 1.329 230 D CA -0.164 53.860 54.000 0.040 0.000 0.944 230 D CB 0.882 41.712 40.800 0.049 0.000 1.471 230 D HN -0.117 nan 8.370 nan 0.000 0.533 231 V N 4.218 124.184 119.914 0.087 0.000 3.186 231 V HA -0.035 4.085 4.120 -0.000 0.000 0.270 231 V C 1.689 177.974 176.094 0.319 0.000 1.149 231 V CA 1.552 63.960 62.300 0.180 0.000 1.160 231 V CB -0.349 31.574 31.823 0.166 0.000 0.758 231 V HN 0.443 nan 8.190 nan 0.000 0.516 232 R N 0.147 120.765 120.500 0.195 0.000 2.317 232 R HA 0.115 4.455 4.340 -0.000 0.000 0.208 232 R C 0.787 177.187 176.300 0.168 0.000 0.914 232 R CA -0.169 56.032 56.100 0.168 0.000 1.060 232 R CB -0.128 30.239 30.300 0.113 0.000 1.015 232 R HN 0.384 nan 8.270 nan 0.000 0.498 233 N N 1.833 120.634 118.700 0.169 0.000 2.406 233 N HA -0.082 4.658 4.740 -0.000 0.000 0.274 233 N C 0.445 176.051 175.510 0.160 0.000 1.249 233 N CA 0.301 53.422 53.050 0.120 0.000 0.951 233 N CB 0.566 39.094 38.487 0.070 0.000 1.241 233 N HN 0.045 nan 8.380 nan 0.000 0.485 234 N N 1.896 120.661 118.700 0.108 0.000 2.289 234 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 234 N C 1.127 176.622 175.510 -0.025 0.000 1.016 234 N CA 1.181 54.284 53.050 0.087 0.000 0.872 234 N CB 0.246 38.747 38.487 0.022 0.000 0.973 234 N HN 0.372 nan 8.380 nan 0.000 0.433 235 S N -1.046 114.550 115.700 -0.174 0.000 2.383 235 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 235 S C 1.937 176.066 174.600 -0.784 0.000 1.026 235 S CA 0.923 58.790 58.200 -0.555 0.000 0.981 235 S CB -0.168 62.581 63.200 -0.752 0.000 0.818 235 S HN 0.183 nan 8.310 nan 0.000 0.472 236 V N -0.157 119.445 119.914 -0.521 0.000 2.453 236 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 236 V C 1.835 177.703 176.094 -0.378 0.000 1.048 236 V CA 1.251 63.254 62.300 -0.495 0.000 1.049 236 V CB -0.785 30.845 31.823 -0.323 0.000 0.672 236 V HN 0.568 nan 8.190 nan 0.000 0.457 237 W N 0.653 121.810 121.300 -0.238 0.000 2.363 237 W HA -0.160 4.500 4.660 -0.000 0.000 0.296 237 W C 2.497 178.936 176.519 -0.133 0.000 1.212 237 W CA 1.721 58.936 57.345 -0.217 0.000 1.260 237 W CB -0.518 28.840 29.460 -0.169 0.000 1.131 237 W HN 0.321 nan 8.180 nan 0.000 0.530 238 N N 0.114 118.843 118.700 0.048 0.000 2.142 238 N HA -0.241 4.499 4.740 -0.000 0.000 0.186 238 N C 1.744 177.301 175.510 0.080 0.000 1.023 238 N CA 1.673 54.752 53.050 0.047 0.000 0.852 238 N CB -0.323 38.103 38.487 -0.102 0.000 0.998 238 N HN 0.014 nan 8.380 nan 0.000 0.424 239 Q N 0.796 120.532 119.800 -0.107 0.000 2.084 239 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 239 Q C 2.099 178.231 176.000 0.221 0.000 0.978 239 Q CA 1.406 57.237 55.803 0.046 0.000 0.844 239 Q CB -0.249 28.421 28.738 -0.114 0.000 0.898 239 Q HN 0.317 nan 8.270 nan 0.000 0.426 240 R N -0.915 119.621 120.500 0.059 0.000 2.083 240 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 240 R C 2.351 178.806 176.300 0.259 0.000 1.137 240 R CA 1.748 57.871 56.100 0.038 0.000 0.951 240 R CB -0.520 29.633 30.300 -0.245 0.000 0.851 240 R HN 0.521 nan 8.270 nan 0.000 0.434 241 H N -0.379 118.901 119.070 0.350 0.000 2.423 241 H HA -0.166 4.390 4.556 -0.000 0.000 0.297 241 H C 1.793 177.354 175.328 0.387 0.000 1.075 241 H CA 1.672 58.035 56.048 0.525 0.000 1.342 241 H CB -0.170 29.913 29.762 0.535 0.000 1.395 241 H HN 0.243 nan 8.280 nan 0.000 0.530 242 F N 1.042 121.188 119.950 0.326 0.000 2.102 242 F HA -0.166 4.360 4.527 -0.000 0.000 0.298 242 F C 2.302 178.240 175.800 0.230 0.000 1.105 242 F CA 1.386 59.552 58.000 0.277 0.000 1.239 242 F CB -0.808 38.345 39.000 0.255 0.000 0.991 242 F HN -0.049 nan 8.300 nan 0.000 0.474 243 V N 1.178 121.164 119.914 0.120 0.000 2.237 243 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 243 V C 2.527 178.483 176.094 -0.230 0.000 1.046 243 V CA 2.328 64.632 62.300 0.007 0.000 1.007 243 V CB -0.695 31.223 31.823 0.157 0.000 0.638 243 V HN 0.386 nan 8.190 nan 0.000 0.445 244 I N 1.140 121.598 120.570 -0.187 0.000 2.163 244 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 244 I C 2.610 178.436 176.117 -0.485 0.000 1.085 244 I CA 2.042 63.117 61.300 -0.374 0.000 1.347 244 I CB -0.576 37.149 38.000 -0.458 0.000 1.044 244 I HN 0.497 nan 8.210 nan 0.000 0.408 245 S N 0.176 115.645 115.700 -0.385 0.000 2.507 245 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 245 S C 1.441 175.843 174.600 -0.331 0.000 0.988 245 S CA 0.793 58.818 58.200 -0.291 0.000 0.944 245 S CB -0.383 62.707 63.200 -0.183 0.000 0.762 245 S HN 0.447 nan 8.310 nan 0.000 0.526 246 N N 0.987 119.373 118.700 -0.523 0.000 2.236 246 N HA 0.112 4.851 4.740 -0.000 0.000 0.196 246 N C 1.080 176.018 175.510 -0.953 0.000 1.114 246 N CA 1.067 53.656 53.050 -0.769 0.000 0.859 246 N CB 0.876 38.658 38.487 -1.175 0.000 0.982 246 N HN 0.797 nan 8.380 nan 0.000 0.493 247 T N -2.545 111.582 114.554 -0.712 0.000 3.330 247 T HA -0.010 4.340 4.350 -0.000 0.000 0.185 247 T C 1.975 176.444 174.700 -0.385 0.000 0.874 247 T CA 0.907 62.654 62.100 -0.588 0.000 1.268 247 T CB -0.697 67.883 68.868 -0.479 0.000 1.866 247 T HN 0.003 nan 8.240 nan 0.000 0.395 248 T N -0.339 114.015 114.554 -0.333 0.000 2.857 248 T HA 0.410 4.760 4.350 -0.000 0.000 0.266 248 T C 1.501 176.041 174.700 -0.267 0.000 1.048 248 T CA 1.080 63.020 62.100 -0.266 0.000 1.139 248 T CB -1.333 67.388 68.868 -0.246 0.000 0.874 248 T HN 1.728 nan 8.240 nan 0.000 0.455 249 G N 0.257 108.844 108.800 -0.355 0.000 2.728 249 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.294 249 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.294 249 G C -0.227 174.455 174.900 -0.364 0.000 1.342 249 G CA -0.143 44.787 45.100 -0.284 0.000 0.866 249 G HN 0.367 nan 8.290 nan 0.000 0.534 250 Y N 0.477 120.721 120.300 -0.093 0.000 2.481 250 Y HA 0.266 4.816 4.550 -0.000 0.000 0.247 250 Y C 2.740 178.621 175.900 -0.033 0.000 1.151 250 Y CA 0.941 59.003 58.100 -0.064 0.000 1.238 250 Y CB 0.659 39.081 38.460 -0.064 0.000 1.179 250 Y HN 0.731 nan 8.280 nan 0.000 0.524 251 S N -1.150 114.598 115.700 0.080 0.000 2.474 251 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 251 S C 0.642 175.262 174.600 0.034 0.000 0.997 251 S CA 0.632 58.865 58.200 0.056 0.000 0.949 251 S CB -0.268 62.948 63.200 0.027 0.000 0.766 251 S HN 0.315 nan 8.310 nan 0.000 0.517 252 D N 1.927 122.329 120.400 0.004 0.000 2.344 252 D HA 0.175 4.815 4.640 -0.000 0.000 0.253 252 D C 1.180 177.491 176.300 0.018 0.000 1.255 252 D CA -0.360 53.636 54.000 -0.007 0.000 0.894 252 D CB 0.510 41.284 40.800 -0.044 0.000 1.067 252 D HN 0.094 nan 8.370 nan 0.000 0.492 253 R N 3.180 123.701 120.500 0.034 0.000 2.154 253 R HA -0.208 4.132 4.340 -0.000 0.000 0.248 253 R C 1.678 178.001 176.300 0.039 0.000 1.155 253 R CA 1.439 57.570 56.100 0.053 0.000 0.979 253 R CB -0.405 29.927 30.300 0.053 0.000 0.869 253 R HN 0.513 nan 8.270 nan 0.000 0.452 254 A N 0.620 123.450 122.820 0.017 0.000 1.968 254 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 254 A C 2.417 180.003 177.584 0.004 0.000 1.169 254 A CA 1.047 53.089 52.037 0.009 0.000 0.638 254 A CB -0.218 18.779 19.000 -0.005 0.000 0.812 254 A HN 0.100 nan 8.150 nan 0.000 0.446 255 V N -0.358 119.549 119.914 -0.011 0.000 2.323 255 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 255 V C 2.438 178.552 176.094 0.033 0.000 1.041 255 V CA 1.733 64.013 62.300 -0.034 0.000 1.025 255 V CB -0.787 30.968 31.823 -0.114 0.000 0.656 255 V HN 0.565 nan 8.190 nan 0.000 0.451 256 L N 0.844 122.114 121.223 0.079 0.000 2.013 256 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 256 L C 2.645 179.563 176.870 0.080 0.000 1.073 256 L CA 2.627 57.548 54.840 0.134 0.000 0.753 256 L CB -0.835 41.291 42.059 0.112 0.000 0.890 256 L HN 0.398 nan 8.230 nan 0.000 0.432 257 E N -0.405 119.828 120.200 0.056 0.000 2.077 257 E HA -0.276 4.073 4.350 -0.000 0.000 0.193 257 E C 2.515 179.149 176.600 0.056 0.000 0.989 257 E CA 1.439 57.865 56.400 0.043 0.000 0.800 257 E CB -0.429 29.295 29.700 0.040 0.000 0.746 257 E HN 0.620 nan 8.360 nan 0.000 0.452 258 R N -0.226 120.308 120.500 0.057 0.000 2.091 258 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 258 R C 2.415 178.791 176.300 0.126 0.000 1.136 258 R CA 1.877 58.016 56.100 0.065 0.000 0.959 258 R CB -0.253 30.061 30.300 0.023 0.000 0.856 258 R HN 0.279 nan 8.270 nan 0.000 0.437 259 E N 0.118 120.410 120.200 0.154 0.000 2.047 259 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 259 E C 2.112 178.890 176.600 0.296 0.000 0.987 259 E CA 1.094 57.664 56.400 0.285 0.000 0.799 259 E CB -0.298 29.632 29.700 0.384 0.000 0.752 259 E HN 0.180 nan 8.360 nan 0.000 0.449 260 V N 1.479 121.481 119.914 0.147 0.000 2.392 260 V HA -0.261 3.858 4.120 -0.000 0.000 0.249 260 V C 2.526 178.652 176.094 0.054 0.000 1.059 260 V CA 1.851 64.184 62.300 0.055 0.000 1.051 260 V CB -0.439 31.355 31.823 -0.048 0.000 0.658 260 V HN 0.194 nan 8.190 nan 0.000 0.455 261 Q N -0.652 119.195 119.800 0.077 0.000 2.079 261 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 261 Q C 2.034 178.090 176.000 0.094 0.000 0.974 261 Q CA 1.928 57.764 55.803 0.055 0.000 0.840 261 Q CB -0.631 28.142 28.738 0.058 0.000 0.898 261 Q HN 0.727 nan 8.270 nan 0.000 0.430 262 Y N 0.236 120.564 120.300 0.047 0.000 2.181 262 Y HA -0.217 4.333 4.550 -0.000 0.000 0.288 262 Y C 2.023 177.981 175.900 0.097 0.000 1.146 262 Y CA 2.292 60.429 58.100 0.062 0.000 1.164 262 Y CB -0.489 38.018 38.460 0.079 0.000 0.982 262 Y HN 0.142 nan 8.280 nan 0.000 0.515 263 T N 1.258 115.939 114.554 0.212 0.000 2.737 263 T HA -0.179 4.171 4.350 -0.000 0.000 0.265 263 T C 2.034 176.645 174.700 -0.149 0.000 1.038 263 T CA 1.754 63.925 62.100 0.118 0.000 1.144 263 T CB -0.609 68.394 68.868 0.226 0.000 0.866 263 T HN 0.317 nan 8.240 nan 0.000 0.434 264 L N 0.891 122.015 121.223 -0.164 0.000 2.127 264 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 264 L C 2.864 179.614 176.870 -0.200 0.000 1.089 264 L CA 1.070 55.765 54.840 -0.241 0.000 0.757 264 L CB -0.519 41.426 42.059 -0.190 0.000 0.899 264 L HN 0.188 nan 8.230 nan 0.000 0.434 265 E N -0.366 119.735 120.200 -0.165 0.000 2.072 265 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 265 E C 2.269 178.770 176.600 -0.164 0.000 0.985 265 E CA 1.097 57.404 56.400 -0.154 0.000 0.801 265 E CB -0.157 29.452 29.700 -0.153 0.000 0.750 265 E HN 0.400 nan 8.360 nan 0.000 0.452 266 M N 0.180 119.649 119.600 -0.219 0.000 2.175 266 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 266 M C 2.452 178.698 176.300 -0.091 0.000 1.063 266 M CA 0.936 56.154 55.300 -0.137 0.000 1.119 266 M CB -0.819 31.757 32.600 -0.039 0.000 1.377 266 M HN 0.069 nan 8.290 nan 0.000 0.415 267 I N 0.656 121.113 120.570 -0.188 0.000 2.226 267 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 267 I C 2.895 179.008 176.117 -0.007 0.000 1.100 267 I CA 1.717 62.898 61.300 -0.198 0.000 1.374 267 I CB -0.698 36.995 38.000 -0.511 0.000 1.057 267 I HN 0.340 nan 8.210 nan 0.000 0.413 268 K N 0.672 121.048 120.400 -0.040 0.000 2.147 268 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 268 K C 1.827 178.530 176.600 0.172 0.000 1.049 268 K CA 1.325 57.649 56.287 0.062 0.000 0.936 268 K CB -0.973 31.475 32.500 -0.086 0.000 0.722 268 K HN 0.157 nan 8.250 nan 0.000 0.446 269 L N -0.482 120.784 121.223 0.072 0.000 2.109 269 L HA 0.089 4.429 4.340 -0.000 0.000 0.207 269 L C 0.460 177.385 176.870 0.091 0.000 1.086 269 L CA 1.048 55.929 54.840 0.069 0.000 0.760 269 L CB 0.564 42.639 42.059 0.026 0.000 0.910 269 L HN 0.161 nan 8.230 nan 0.000 0.437 270 V N 0.653 120.630 119.914 0.105 0.000 2.658 270 V HA 0.198 4.318 4.120 -0.000 0.000 0.259 270 V C -1.606 174.601 176.094 0.189 0.000 0.933 270 V CA -0.763 61.617 62.300 0.133 0.000 0.871 270 V CB 1.394 33.288 31.823 0.117 0.000 1.062 270 V HN 0.019 nan 8.190 nan 0.000 0.479 271 P HA -0.170 nan 4.420 nan 0.000 0.218 271 P C 0.539 178.137 177.300 0.498 0.000 1.148 271 P CA 1.195 64.525 63.100 0.383 0.000 0.822 271 P CB 0.299 32.208 31.700 0.349 0.000 0.784 272 H N 0.438 119.693 119.070 0.308 0.000 2.726 272 H HA 0.367 4.922 4.556 -0.000 0.000 0.244 272 H C -0.526 175.023 175.328 0.368 0.000 1.669 272 H CA -0.479 55.797 56.048 0.380 0.000 1.293 272 H CB -1.062 28.831 29.762 0.218 0.000 1.640 272 H HN -0.113 nan 8.280 nan 0.000 0.553 273 N N 2.799 121.620 118.700 0.203 0.000 2.581 273 N HA 0.006 4.746 4.740 -0.000 0.000 0.279 273 N C 0.536 175.850 175.510 -0.327 0.000 1.124 273 N CA -0.331 52.695 53.050 -0.040 0.000 0.833 273 N CB 0.976 39.458 38.487 -0.008 0.000 1.338 273 N HN 0.657 nan 8.380 nan 0.000 0.533 274 E N 1.313 121.071 120.200 -0.737 0.000 2.097 274 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 274 E C 0.766 177.092 176.600 -0.458 0.000 1.000 274 E CA 1.299 57.142 56.400 -0.928 0.000 0.804 274 E CB 0.372 29.644 29.700 -0.714 0.000 0.740 274 E HN 0.590 nan 8.360 nan 0.000 0.454 275 S N 0.291 115.746 115.700 -0.407 0.000 2.359 275 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 275 S C 2.028 176.094 174.600 -0.889 0.000 1.035 275 S CA 1.176 59.075 58.200 -0.501 0.000 1.018 275 S CB -0.284 62.658 63.200 -0.429 0.000 0.876 275 S HN 0.466 nan 8.310 nan 0.000 0.448 276 A N 0.479 122.644 122.820 -1.092 0.000 1.877 276 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 276 A C 1.866 179.036 177.584 -0.689 0.000 1.186 276 A CA 1.391 52.629 52.037 -1.330 0.000 0.620 276 A CB -1.095 17.351 19.000 -0.924 0.000 0.822 276 A HN 0.671 nan 8.150 nan 0.000 0.443 277 W N 0.517 121.588 121.300 -0.383 0.000 2.363 277 W HA -0.106 4.554 4.660 -0.000 0.000 0.296 277 W C 2.150 178.609 176.519 -0.099 0.000 1.212 277 W CA 1.075 58.333 57.345 -0.145 0.000 1.260 277 W CB -0.246 29.156 29.460 -0.097 0.000 1.131 277 W HN 0.331 nan 8.180 nan 0.000 0.530 278 N N -0.818 117.879 118.700 -0.006 0.000 2.188 278 N HA -0.215 4.525 4.740 -0.000 0.000 0.184 278 N C 1.412 176.915 175.510 -0.011 0.000 1.018 278 N CA 1.337 54.373 53.050 -0.024 0.000 0.858 278 N CB -0.963 37.476 38.487 -0.080 0.000 0.989 278 N HN 0.227 nan 8.380 nan 0.000 0.426 279 Y N 1.655 121.852 120.300 -0.173 0.000 2.133 279 Y HA -0.126 4.424 4.550 -0.000 0.000 0.287 279 Y C 2.306 178.190 175.900 -0.026 0.000 1.134 279 Y CA 0.957 59.019 58.100 -0.064 0.000 1.133 279 Y CB -0.638 37.818 38.460 -0.006 0.000 0.987 279 Y HN -0.056 nan 8.280 nan 0.000 0.502 280 L N 1.300 122.514 121.223 -0.016 0.000 1.990 280 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 280 L C 2.443 179.342 176.870 0.048 0.000 1.072 280 L CA 2.471 57.301 54.840 -0.016 0.000 0.755 280 L CB -1.027 41.038 42.059 0.010 0.000 0.889 280 L HN 0.303 nan 8.230 nan 0.000 0.432 281 K N -1.138 119.339 120.400 0.129 0.000 2.148 281 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 281 K C 1.970 178.481 176.600 -0.148 0.000 1.050 281 K CA 1.145 57.383 56.287 -0.082 0.000 0.942 281 K CB -0.505 31.834 32.500 -0.269 0.000 0.724 281 K HN 0.506 nan 8.250 nan 0.000 0.446 282 G N 2.073 110.774 108.800 -0.165 0.000 2.418 282 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 282 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 282 G C 1.461 176.199 174.900 -0.270 0.000 1.158 282 G CA 1.039 46.014 45.100 -0.208 0.000 0.771 282 G HN 0.525 nan 8.290 nan 0.000 0.545 283 I N -2.330 117.996 120.570 -0.407 0.000 3.428 283 I HA 0.315 4.485 4.170 -0.000 0.000 0.286 283 I C 1.755 177.684 176.117 -0.313 0.000 1.287 283 I CA 0.599 61.583 61.300 -0.527 0.000 1.396 283 I CB 0.009 37.495 38.000 -0.856 0.000 1.062 283 I HN 0.093 nan 8.210 nan 0.000 0.471 284 L N 0.546 121.648 121.223 -0.201 0.000 2.685 284 L HA 0.096 4.436 4.340 -0.000 0.000 0.235 284 L C 2.620 179.485 176.870 -0.007 0.000 1.070 284 L CA 0.320 55.093 54.840 -0.111 0.000 0.888 284 L CB -0.246 41.725 42.059 -0.146 0.000 1.203 284 L HN 0.243 nan 8.230 nan 0.000 0.499 285 Q N 0.298 120.063 119.800 -0.058 0.000 2.152 285 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 285 Q C 0.895 176.894 176.000 -0.001 0.000 0.985 285 Q CA 2.139 57.918 55.803 -0.041 0.000 0.863 285 Q CB -0.277 28.410 28.738 -0.086 0.000 0.904 285 Q HN 0.329 nan 8.270 nan 0.000 0.422 286 D N 0.283 120.681 120.400 -0.003 0.000 2.289 286 D HA -0.038 4.602 4.640 -0.000 0.000 0.207 286 D C 1.851 178.177 176.300 0.043 0.000 0.966 286 D CA 0.557 54.566 54.000 0.015 0.000 0.868 286 D CB 0.091 40.895 40.800 0.007 0.000 0.943 286 D HN 0.346 nan 8.370 nan 0.000 0.514 287 R N 0.270 120.819 120.500 0.081 0.000 2.153 287 R HA 0.203 4.543 4.340 -0.000 0.000 0.218 287 R C 0.956 177.323 176.300 0.111 0.000 1.072 287 R CA 0.764 56.938 56.100 0.124 0.000 0.990 287 R CB -0.220 30.229 30.300 0.248 0.000 0.889 287 R HN 0.065 nan 8.270 nan 0.000 0.452 288 G N 1.373 110.254 108.800 0.135 0.000 3.199 288 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.680 288 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.680 288 G C 0.281 175.295 174.900 0.190 0.000 1.197 288 G CA -0.604 44.554 45.100 0.097 0.000 1.143 288 G HN 0.102 nan 8.290 nan 0.000 0.492 289 L N 1.504 122.833 121.223 0.177 0.000 2.127 289 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 289 L C 3.040 180.054 176.870 0.240 0.000 1.089 289 L CA 2.182 57.176 54.840 0.257 0.000 0.757 289 L CB -0.409 41.734 42.059 0.141 0.000 0.899 289 L HN 0.847 nan 8.230 nan 0.000 0.434 290 S N -0.497 115.271 115.700 0.114 0.000 2.515 290 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 290 S C 1.781 176.378 174.600 -0.005 0.000 0.987 290 S CA 0.289 58.529 58.200 0.065 0.000 0.936 290 S CB -0.273 62.950 63.200 0.038 0.000 0.766 290 S HN 0.401 nan 8.310 nan 0.000 0.528 291 R N 0.033 120.466 120.500 -0.112 0.000 2.325 291 R HA 0.175 4.514 4.340 -0.000 0.000 0.214 291 R C -0.718 175.215 176.300 -0.612 0.000 0.961 291 R CA 0.274 56.158 56.100 -0.360 0.000 1.086 291 R CB -0.107 29.904 30.300 -0.481 0.000 1.037 291 R HN 0.510 nan 8.270 nan 0.000 0.493 292 Y N -0.067 120.252 120.300 0.031 0.000 2.658 292 Y HA 0.240 4.790 4.550 -0.000 0.000 0.362 292 Y C -1.612 174.301 175.900 0.022 0.000 1.017 292 Y CA -2.734 55.383 58.100 0.027 0.000 1.134 292 Y CB 0.975 39.456 38.460 0.036 0.000 1.144 292 Y HN -0.036 nan 8.280 nan 0.000 0.655 293 P HA -0.213 nan 4.420 nan 0.000 0.217 293 P C 0.605 177.945 177.300 0.067 0.000 1.151 293 P CA 1.642 64.782 63.100 0.066 0.000 0.849 293 P CB 0.552 32.272 31.700 0.034 0.000 0.787 294 N N -0.354 118.390 118.700 0.074 0.000 2.331 294 N HA -0.081 4.659 4.740 -0.000 0.000 0.180 294 N C 1.835 177.364 175.510 0.032 0.000 1.019 294 N CA 0.436 53.515 53.050 0.048 0.000 0.881 294 N CB -0.965 37.549 38.487 0.046 0.000 0.972 294 N HN 0.145 nan 8.380 nan 0.000 0.435 295 L N 1.134 122.389 121.223 0.053 0.000 1.994 295 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 295 L C 2.072 178.923 176.870 -0.030 0.000 1.071 295 L CA 1.158 55.995 54.840 -0.004 0.000 0.745 295 L CB -0.983 41.091 42.059 0.026 0.000 0.892 295 L HN 0.050 nan 8.230 nan 0.000 0.431 296 L N 0.270 121.500 121.223 0.012 0.000 2.021 296 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 296 L C 2.243 179.104 176.870 -0.015 0.000 1.074 296 L CA 2.035 56.867 54.840 -0.012 0.000 0.760 296 L CB -1.302 40.769 42.059 0.020 0.000 0.889 296 L HN 0.449 nan 8.230 nan 0.000 0.433 297 N N -0.713 117.990 118.700 0.006 0.000 2.216 297 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 297 N C 1.803 177.307 175.510 -0.010 0.000 1.017 297 N CA 1.357 54.411 53.050 0.007 0.000 0.861 297 N CB -0.195 38.301 38.487 0.016 0.000 0.986 297 N HN 0.607 nan 8.380 nan 0.000 0.428 298 Q N 0.558 120.343 119.800 -0.025 0.000 2.170 298 Q HA 0.001 4.341 4.340 -0.000 0.000 0.203 298 Q C 2.153 178.122 176.000 -0.052 0.000 0.976 298 Q CA 0.760 56.538 55.803 -0.043 0.000 0.858 298 Q CB 0.021 28.724 28.738 -0.059 0.000 0.907 298 Q HN 0.379 nan 8.270 nan 0.000 0.433 299 L N -0.007 121.180 121.223 -0.060 0.000 2.072 299 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 299 L C 2.204 179.066 176.870 -0.013 0.000 1.079 299 L CA 0.714 55.527 54.840 -0.044 0.000 0.752 299 L CB -0.338 41.662 42.059 -0.097 0.000 0.906 299 L HN 0.243 nan 8.230 nan 0.000 0.436 300 L N -0.177 121.037 121.223 -0.015 0.000 2.261 300 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 300 L C 1.744 178.622 176.870 0.013 0.000 1.114 300 L CA 0.864 55.707 54.840 0.006 0.000 0.777 300 L CB -0.485 41.586 42.059 0.021 0.000 0.910 300 L HN 0.319 nan 8.230 nan 0.000 0.440 301 D N -0.511 119.892 120.400 0.005 0.000 2.347 301 D HA -0.011 4.629 4.640 -0.000 0.000 0.213 301 D C 2.224 178.534 176.300 0.018 0.000 0.985 301 D CA 0.711 54.715 54.000 0.008 0.000 0.879 301 D CB 0.343 41.140 40.800 -0.005 0.000 0.919 301 D HN 0.348 nan 8.370 nan 0.000 0.526 302 L N 0.102 121.338 121.223 0.021 0.000 2.249 302 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 302 L C 2.448 179.382 176.870 0.107 0.000 1.090 302 L CA 0.281 55.155 54.840 0.056 0.000 0.802 302 L CB -0.159 41.930 42.059 0.050 0.000 0.947 302 L HN -0.087 nan 8.230 nan 0.000 0.453 303 Q N 0.425 120.263 119.800 0.063 0.000 2.156 303 Q HA -0.256 4.084 4.340 -0.000 0.000 0.211 303 Q C -0.434 175.594 176.000 0.047 0.000 0.995 303 Q CA 2.288 58.117 55.803 0.042 0.000 0.877 303 Q CB -0.821 27.926 28.738 0.015 0.000 0.920 303 Q HN 0.371 nan 8.270 nan 0.000 0.416 304 P HA -0.195 nan 4.420 nan 0.000 0.213 304 P C 1.313 178.643 177.300 0.049 0.000 1.170 304 P CA 2.406 65.532 63.100 0.044 0.000 0.902 304 P CB -0.054 31.675 31.700 0.048 0.000 0.789 305 S N -2.539 113.217 115.700 0.094 0.000 2.541 305 S HA -0.013 4.457 4.470 -0.000 0.000 0.219 305 S C 1.341 175.958 174.600 0.028 0.000 1.025 305 S CA 0.109 58.338 58.200 0.048 0.000 0.917 305 S CB -1.542 61.684 63.200 0.042 0.000 0.859 305 S HN 0.123 nan 8.310 nan 0.000 0.584 306 H N 2.300 121.400 119.070 0.049 0.000 3.068 306 H HA 0.521 5.077 4.556 -0.000 0.000 0.297 306 H C 0.490 175.877 175.328 0.097 0.000 1.135 306 H CA 0.119 56.218 56.048 0.084 0.000 1.207 306 H CB -0.833 28.991 29.762 0.103 0.000 1.307 306 H HN 0.318 nan 8.280 nan 0.000 0.624 307 S N 0.914 116.688 115.700 0.124 0.000 2.600 307 S HA 0.491 4.961 4.470 -0.000 0.000 0.265 307 S C 0.240 174.862 174.600 0.035 0.000 1.325 307 S CA 0.037 58.270 58.200 0.056 0.000 1.002 307 S CB 0.386 63.589 63.200 0.005 0.000 0.921 307 S HN 0.618 nan 8.310 nan 0.000 0.554 308 S N 1.777 117.442 115.700 -0.059 0.000 2.633 308 S HA 0.403 4.872 4.470 -0.000 0.000 0.271 308 S C -2.729 171.692 174.600 -0.298 0.000 1.112 308 S CA -0.865 57.269 58.200 -0.111 0.000 0.828 308 S CB 1.087 64.282 63.200 -0.008 0.000 1.086 308 S HN 0.454 nan 8.310 nan 0.000 0.461 309 P HA -0.080 nan 4.420 nan 0.000 0.220 309 P C 1.054 178.073 177.300 -0.468 0.000 1.148 309 P CA 1.243 64.090 63.100 -0.423 0.000 0.803 309 P CB -0.306 31.168 31.700 -0.376 0.000 0.782 310 Y N -0.180 119.874 120.300 -0.410 0.000 2.181 310 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 310 Y C 2.825 178.135 175.900 -0.982 0.000 1.146 310 Y CA 0.237 57.939 58.100 -0.663 0.000 1.164 310 Y CB -0.978 36.900 38.460 -0.971 0.000 0.982 310 Y HN -0.133 nan 8.280 nan 0.000 0.515 311 L N -0.196 120.394 121.223 -1.054 0.000 2.027 311 L HA -0.209 4.131 4.340 -0.000 0.000 0.206 311 L C 2.097 178.740 176.870 -0.378 0.000 1.074 311 L CA 1.078 55.352 54.840 -0.944 0.000 0.745 311 L CB -0.315 41.425 42.059 -0.532 0.000 0.898 311 L HN 0.191 nan 8.230 nan 0.000 0.433 312 I N 0.652 121.032 120.570 -0.318 0.000 2.208 312 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 312 I C 2.893 178.869 176.117 -0.236 0.000 1.097 312 I CA 1.586 62.738 61.300 -0.247 0.000 1.363 312 I CB -1.940 35.885 38.000 -0.293 0.000 1.051 312 I HN 0.335 nan 8.210 nan 0.000 0.413 313 A N 0.413 123.084 122.820 -0.247 0.000 1.902 313 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 313 A C 2.383 179.957 177.584 -0.016 0.000 1.181 313 A CA 1.371 53.324 52.037 -0.140 0.000 0.623 313 A CB -1.129 17.904 19.000 0.055 0.000 0.818 313 A HN 0.382 nan 8.150 nan 0.000 0.443 314 F N 0.407 120.268 119.950 -0.150 0.000 2.102 314 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 314 F C 2.037 177.767 175.800 -0.118 0.000 1.105 314 F CA 1.617 59.577 58.000 -0.066 0.000 1.239 314 F CB -0.103 38.897 39.000 -0.000 0.000 0.991 314 F HN 0.148 nan 8.300 nan 0.000 0.474 315 L N -0.652 120.635 121.223 0.106 0.000 2.012 315 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 315 L C 2.302 179.015 176.870 -0.261 0.000 1.073 315 L CA 1.045 55.784 54.840 -0.167 0.000 0.748 315 L CB -0.975 40.958 42.059 -0.211 0.000 0.891 315 L HN 0.011 nan 8.230 nan 0.000 0.431 316 V N -0.271 119.595 119.914 -0.081 0.000 2.392 316 V HA -0.301 3.818 4.120 -0.000 0.000 0.249 316 V C 2.099 178.212 176.094 0.032 0.000 1.059 316 V CA 1.908 64.224 62.300 0.027 0.000 1.051 316 V CB -0.560 31.253 31.823 -0.017 0.000 0.658 316 V HN 0.450 nan 8.190 nan 0.000 0.455 317 D N -0.199 120.192 120.400 -0.015 0.000 2.144 317 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 317 D C 2.105 178.385 176.300 -0.033 0.000 0.978 317 D CA 1.118 55.096 54.000 -0.037 0.000 0.833 317 D CB -0.049 40.663 40.800 -0.146 0.000 0.961 317 D HN 0.400 nan 8.370 nan 0.000 0.470 318 I N 0.042 120.586 120.570 -0.044 0.000 2.202 318 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 318 I C 2.213 178.335 176.117 0.008 0.000 1.091 318 I CA 1.029 62.318 61.300 -0.018 0.000 1.368 318 I CB -0.367 37.599 38.000 -0.058 0.000 1.058 318 I HN 0.045 nan 8.210 nan 0.000 0.410 319 Y N 0.604 120.922 120.300 0.030 0.000 2.207 319 Y HA -0.283 4.267 4.550 -0.000 0.000 0.287 319 Y C 2.695 178.566 175.900 -0.050 0.000 1.156 319 Y CA 1.035 59.127 58.100 -0.013 0.000 1.182 319 Y CB -0.166 38.280 38.460 -0.023 0.000 0.979 319 Y HN 0.247 nan 8.280 nan 0.000 0.521 320 E N 0.342 120.610 120.200 0.115 0.000 2.150 320 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 320 E C 1.576 178.183 176.600 0.011 0.000 0.985 320 E CA 1.109 57.530 56.400 0.036 0.000 0.814 320 E CB -0.038 29.696 29.700 0.058 0.000 0.752 320 E HN 0.349 nan 8.360 nan 0.000 0.466 321 D N 0.059 120.477 120.400 0.029 0.000 2.144 321 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 321 D C 2.008 178.318 176.300 0.016 0.000 0.978 321 D CA 1.108 55.124 54.000 0.025 0.000 0.833 321 D CB 0.025 40.846 40.800 0.034 0.000 0.961 321 D HN 0.213 nan 8.370 nan 0.000 0.470 322 M N -0.384 119.233 119.600 0.028 0.000 2.067 322 M HA -0.139 4.341 4.480 -0.000 0.000 0.260 322 M C 2.406 178.681 176.300 -0.041 0.000 1.069 322 M CA 1.111 56.421 55.300 0.016 0.000 1.117 322 M CB -0.411 32.228 32.600 0.064 0.000 1.334 322 M HN 0.049 nan 8.290 nan 0.000 0.407 323 L N 0.334 121.484 121.223 -0.122 0.000 2.127 323 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 323 L C 3.059 179.833 176.870 -0.160 0.000 1.089 323 L CA 1.713 56.379 54.840 -0.290 0.000 0.757 323 L CB -1.402 40.192 42.059 -0.776 0.000 0.899 323 L HN 0.461 nan 8.230 nan 0.000 0.434 324 E N 0.135 120.304 120.200 -0.052 0.000 2.204 324 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 324 E C 1.154 177.776 176.600 0.036 0.000 0.989 324 E CA 1.101 57.534 56.400 0.056 0.000 0.824 324 E CB -0.478 29.258 29.700 0.059 0.000 0.756 324 E HN 0.519 nan 8.360 nan 0.000 0.477 325 N N 0.548 119.254 118.700 0.010 0.000 2.839 325 N HA 0.289 5.029 4.740 -0.000 0.000 0.314 325 N C 0.265 175.777 175.510 0.003 0.000 1.449 325 N CA 0.694 53.749 53.050 0.009 0.000 1.050 325 N CB 0.698 39.187 38.487 0.003 0.000 1.364 325 N HN 0.573 nan 8.380 nan 0.000 0.512 326 Q N -0.382 119.423 119.800 0.009 0.000 2.386 326 Q HA -0.207 4.133 4.340 -0.000 0.000 0.371 326 Q C 0.876 176.874 176.000 -0.004 0.000 1.309 326 Q CA 1.072 56.878 55.803 0.006 0.000 1.175 326 Q CB -2.819 25.927 28.738 0.012 0.000 1.352 326 Q HN 0.727 nan 8.270 nan 0.000 0.326 327 C N -1.287 118.005 119.300 -0.013 0.000 2.480 327 C HA 0.863 5.322 4.460 -0.000 0.000 0.344 327 C C 0.802 175.784 174.990 -0.013 0.000 1.380 327 C CA -0.140 58.871 59.018 -0.011 0.000 2.386 327 C CB 0.769 28.505 27.740 -0.008 0.000 2.210 327 C HN 1.330 nan 8.230 nan 0.000 0.640 328 D N -0.012 120.382 120.400 -0.010 0.000 2.304 328 D HA 0.408 5.048 4.640 -0.000 0.000 0.250 328 D C 0.179 176.467 176.300 -0.019 0.000 1.107 328 D CA 0.011 54.004 54.000 -0.012 0.000 0.885 328 D CB -0.431 40.364 40.800 -0.007 0.000 1.192 328 D HN 0.947 nan 8.370 nan 0.000 0.436 329 N N -0.040 118.646 118.700 -0.023 0.000 2.816 329 N HA -0.196 4.544 4.740 -0.000 0.000 0.247 329 N C 1.205 176.687 175.510 -0.047 0.000 1.100 329 N CA 0.686 53.716 53.050 -0.034 0.000 0.687 329 N CB -0.657 37.808 38.487 -0.038 0.000 1.003 329 N HN 0.671 nan 8.380 nan 0.000 0.554 330 K N 0.808 121.184 120.400 -0.039 0.000 2.034 330 K HA -0.285 4.035 4.320 -0.000 0.000 0.214 330 K C 2.264 178.830 176.600 -0.057 0.000 1.051 330 K CA 2.361 58.618 56.287 -0.050 0.000 0.931 330 K CB -0.061 32.425 32.500 -0.024 0.000 0.715 330 K HN 0.515 nan 8.250 nan 0.000 0.446 331 E N 0.763 120.940 120.200 -0.039 0.000 2.204 331 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 331 E C 1.481 178.043 176.600 -0.063 0.000 0.989 331 E CA 1.723 58.100 56.400 -0.039 0.000 0.824 331 E CB -0.709 28.976 29.700 -0.025 0.000 0.756 331 E HN 0.676 nan 8.360 nan 0.000 0.477 332 D N -0.674 119.682 120.400 -0.074 0.000 2.183 332 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 332 D C 1.813 178.018 176.300 -0.157 0.000 0.962 332 D CA 0.733 54.675 54.000 -0.096 0.000 0.849 332 D CB 0.042 40.795 40.800 -0.079 0.000 0.978 332 D HN 0.298 nan 8.370 nan 0.000 0.488 333 I N 0.714 121.182 120.570 -0.170 0.000 2.202 333 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 333 I C 2.383 178.328 176.117 -0.287 0.000 1.091 333 I CA 0.640 61.775 61.300 -0.275 0.000 1.368 333 I CB -1.170 36.725 38.000 -0.176 0.000 1.058 333 I HN 0.237 nan 8.210 nan 0.000 0.410 334 L N 1.592 122.712 121.223 -0.171 0.000 2.043 334 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 334 L C 2.109 178.908 176.870 -0.118 0.000 1.075 334 L CA 1.950 56.720 54.840 -0.118 0.000 0.752 334 L CB -0.936 41.091 42.059 -0.053 0.000 0.891 334 L HN 0.259 nan 8.230 nan 0.000 0.432 335 N N -0.340 118.285 118.700 -0.126 0.000 2.309 335 N HA -0.155 4.585 4.740 -0.000 0.000 0.182 335 N C 1.722 177.143 175.510 -0.149 0.000 1.018 335 N CA 1.130 54.114 53.050 -0.110 0.000 0.876 335 N CB -0.049 38.384 38.487 -0.090 0.000 0.972 335 N HN 0.512 nan 8.380 nan 0.000 0.434 336 K N 0.773 121.015 120.400 -0.262 0.000 2.103 336 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 336 K C 2.078 178.534 176.600 -0.240 0.000 1.052 336 K CA 0.932 57.010 56.287 -0.348 0.000 0.945 336 K CB 0.038 32.090 32.500 -0.745 0.000 0.722 336 K HN 0.074 nan 8.250 nan 0.000 0.443 337 A N 1.514 124.207 122.820 -0.212 0.000 1.841 337 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 337 A C 2.112 179.689 177.584 -0.011 0.000 1.195 337 A CA 1.084 53.130 52.037 0.015 0.000 0.611 337 A CB -0.730 18.294 19.000 0.039 0.000 0.835 337 A HN 0.128 nan 8.150 nan 0.000 0.443 338 L N -0.488 120.712 121.223 -0.038 0.000 2.043 338 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 338 L C 3.131 179.977 176.870 -0.039 0.000 1.075 338 L CA 1.887 56.709 54.840 -0.031 0.000 0.752 338 L CB -1.056 40.984 42.059 -0.031 0.000 0.891 338 L HN 0.637 nan 8.230 nan 0.000 0.432 339 E N 0.617 120.787 120.200 -0.050 0.000 2.110 339 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 339 E C 2.051 178.618 176.600 -0.055 0.000 0.988 339 E CA 1.528 57.900 56.400 -0.048 0.000 0.804 339 E CB -0.742 28.928 29.700 -0.050 0.000 0.745 339 E HN 0.543 nan 8.360 nan 0.000 0.458 340 L N -0.509 120.682 121.223 -0.054 0.000 2.095 340 L HA -0.099 4.241 4.340 -0.000 0.000 0.204 340 L C 2.853 179.610 176.870 -0.190 0.000 1.080 340 L CA 0.924 55.705 54.840 -0.098 0.000 0.759 340 L CB -0.339 41.690 42.059 -0.051 0.000 0.914 340 L HN 0.435 nan 8.230 nan 0.000 0.439 341 C N 0.092 119.301 119.300 -0.151 0.000 2.413 341 C HA -0.194 4.266 4.460 -0.000 0.000 0.276 341 C C 2.794 177.717 174.990 -0.111 0.000 1.236 341 C CA 1.217 60.138 59.018 -0.161 0.000 1.735 341 C CB -0.588 27.146 27.740 -0.011 0.000 2.031 341 C HN 0.517 nan 8.230 nan 0.000 0.474 342 E N 0.866 121.030 120.200 -0.060 0.000 2.150 342 E HA -0.079 4.270 4.350 -0.000 0.000 0.193 342 E C 1.789 178.355 176.600 -0.057 0.000 0.985 342 E CA 1.115 57.497 56.400 -0.030 0.000 0.814 342 E CB -0.407 29.282 29.700 -0.019 0.000 0.752 342 E HN 0.633 nan 8.360 nan 0.000 0.466 343 I N -0.108 120.402 120.570 -0.099 0.000 2.394 343 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 343 I C 2.115 178.147 176.117 -0.142 0.000 1.136 343 I CA 0.620 61.857 61.300 -0.104 0.000 1.425 343 I CB -0.161 37.772 38.000 -0.111 0.000 1.079 343 I HN 0.149 nan 8.210 nan 0.000 0.425 344 L N 0.463 121.533 121.223 -0.255 0.000 2.027 344 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 344 L C 2.868 179.684 176.870 -0.091 0.000 1.074 344 L CA 1.365 55.989 54.840 -0.360 0.000 0.745 344 L CB -0.623 40.811 42.059 -1.041 0.000 0.898 344 L HN 0.205 nan 8.230 nan 0.000 0.433 345 A N 0.401 123.231 122.820 0.016 0.000 1.877 345 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 345 A C 2.558 180.194 177.584 0.087 0.000 1.186 345 A CA 2.444 54.581 52.037 0.166 0.000 0.620 345 A CB -0.726 18.381 19.000 0.177 0.000 0.822 345 A HN 0.338 nan 8.150 nan 0.000 0.443 346 K N -1.792 118.628 120.400 0.033 0.000 2.243 346 K HA 0.292 4.612 4.320 -0.000 0.000 0.201 346 K C 1.666 178.270 176.600 0.007 0.000 1.051 346 K CA 2.074 58.372 56.287 0.019 0.000 0.970 346 K CB -0.737 31.766 32.500 0.005 0.000 0.755 346 K HN 0.873 nan 8.250 nan 0.000 0.465 347 E N -0.469 119.725 120.200 -0.010 0.000 2.608 347 E HA 0.133 4.482 4.350 -0.000 0.000 0.204 347 E C 1.834 178.415 176.600 -0.031 0.000 0.884 347 E CA 0.166 56.555 56.400 -0.019 0.000 1.533 347 E CB 0.182 29.865 29.700 -0.027 0.000 1.559 347 E HN 0.220 nan 8.360 nan 0.000 0.864 348 K N 0.085 120.453 120.400 -0.054 0.000 2.242 348 K HA 0.134 4.454 4.320 -0.000 0.000 0.200 348 K C -0.038 176.536 176.600 -0.044 0.000 1.050 348 K CA 1.072 57.314 56.287 -0.076 0.000 0.981 348 K CB 0.651 33.070 32.500 -0.135 0.000 0.795 348 K HN 0.293 nan 8.250 nan 0.000 0.477 349 D N 0.382 120.793 120.400 0.018 0.000 2.945 349 D HA 0.032 4.671 4.640 -0.000 0.000 0.340 349 D C 0.736 177.158 176.300 0.204 0.000 1.240 349 D CA 0.071 54.152 54.000 0.136 0.000 0.749 349 D CB 0.330 41.310 40.800 0.299 0.000 1.217 349 D HN 0.066 nan 8.370 nan 0.000 0.514 350 T N -1.536 113.088 114.554 0.115 0.000 2.737 350 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 350 T C 2.079 176.846 174.700 0.112 0.000 1.040 350 T CA 0.723 62.888 62.100 0.109 0.000 1.142 350 T CB -0.308 68.596 68.868 0.059 0.000 0.861 350 T HN 0.421 nan 8.240 nan 0.000 0.456 351 I N 0.417 121.043 120.570 0.094 0.000 2.423 351 I HA -0.077 4.093 4.170 -0.000 0.000 0.254 351 I C 2.260 178.418 176.117 0.068 0.000 1.151 351 I CA 1.168 62.508 61.300 0.067 0.000 1.421 351 I CB -0.033 37.998 38.000 0.050 0.000 1.079 351 I HN 0.149 nan 8.210 nan 0.000 0.431 352 R N -0.405 120.166 120.500 0.119 0.000 2.552 352 R HA -0.026 4.314 4.340 -0.000 0.000 0.314 352 R C 1.896 178.298 176.300 0.170 0.000 1.041 352 R CA -0.026 56.119 56.100 0.075 0.000 1.076 352 R CB 0.326 30.602 30.300 -0.039 0.000 1.290 352 R HN 0.103 nan 8.270 nan 0.000 0.563 353 K N 1.428 121.945 120.400 0.195 0.000 2.032 353 K HA -0.265 4.055 4.320 -0.000 0.000 0.218 353 K C 1.301 178.004 176.600 0.171 0.000 1.054 353 K CA 2.224 58.631 56.287 0.200 0.000 0.941 353 K CB -0.235 32.339 32.500 0.123 0.000 0.720 353 K HN 0.490 nan 8.250 nan 0.000 0.449 354 E N -1.642 118.627 120.200 0.114 0.000 2.153 354 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 354 E C 2.023 178.695 176.600 0.121 0.000 0.988 354 E CA 1.517 57.975 56.400 0.097 0.000 0.811 354 E CB -0.314 29.418 29.700 0.053 0.000 0.746 354 E HN 0.694 nan 8.360 nan 0.000 0.466 355 Y N 0.098 120.372 120.300 -0.043 0.000 2.133 355 Y HA -0.217 4.333 4.550 -0.000 0.000 0.287 355 Y C 1.715 177.613 175.900 -0.004 0.000 1.134 355 Y CA 1.507 59.541 58.100 -0.111 0.000 1.133 355 Y CB -0.663 37.570 38.460 -0.380 0.000 0.987 355 Y HN 0.038 nan 8.280 nan 0.000 0.502 356 W N 0.812 122.094 121.300 -0.030 0.000 2.338 356 W HA -0.192 4.468 4.660 -0.000 0.000 0.304 356 W C 2.534 178.983 176.519 -0.118 0.000 1.212 356 W CA 1.197 58.458 57.345 -0.140 0.000 1.264 356 W CB -0.219 29.238 29.460 -0.005 0.000 1.142 356 W HN -0.090 nan 8.180 nan 0.000 0.512 357 R N -0.653 119.960 120.500 0.189 0.000 2.115 357 R HA -0.197 4.143 4.340 -0.000 0.000 0.230 357 R C 2.022 178.364 176.300 0.070 0.000 1.111 357 R CA 1.634 57.801 56.100 0.112 0.000 0.976 357 R CB -1.093 29.270 30.300 0.105 0.000 0.870 357 R HN 0.368 nan 8.270 nan 0.000 0.445 358 Y N 1.457 121.713 120.300 -0.072 0.000 2.242 358 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 358 Y C 2.006 177.824 175.900 -0.136 0.000 1.137 358 Y CA 1.078 59.118 58.100 -0.101 0.000 1.181 358 Y CB -0.133 38.256 38.460 -0.118 0.000 0.989 358 Y HN -0.148 nan 8.280 nan 0.000 0.527 359 I N 0.722 121.045 120.570 -0.412 0.000 2.202 359 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 359 I C 2.685 178.670 176.117 -0.220 0.000 1.091 359 I CA 1.530 62.572 61.300 -0.431 0.000 1.368 359 I CB -1.946 35.920 38.000 -0.223 0.000 1.058 359 I HN 0.436 nan 8.210 nan 0.000 0.410 360 G N 1.072 109.820 108.800 -0.086 0.000 2.514 360 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 360 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 360 G C 1.828 176.685 174.900 -0.072 0.000 1.198 360 G CA 0.540 45.615 45.100 -0.042 0.000 0.780 360 G HN 0.326 nan 8.290 nan 0.000 0.565 361 R N 0.335 120.783 120.500 -0.087 0.000 2.127 361 R HA -0.051 4.288 4.340 -0.000 0.000 0.238 361 R C 2.925 179.151 176.300 -0.123 0.000 1.134 361 R CA 1.362 57.415 56.100 -0.078 0.000 0.975 361 R CB -0.345 29.928 30.300 -0.045 0.000 0.865 361 R HN 0.326 nan 8.270 nan 0.000 0.447 362 S N 1.058 116.620 115.700 -0.229 0.000 2.383 362 S HA -0.022 4.448 4.470 -0.000 0.000 0.227 362 S C 1.960 176.480 174.600 -0.133 0.000 1.026 362 S CA 0.833 58.889 58.200 -0.240 0.000 0.981 362 S CB -0.054 62.899 63.200 -0.413 0.000 0.818 362 S HN 0.217 nan 8.310 nan 0.000 0.472 363 L N 1.181 122.361 121.223 -0.073 0.000 2.056 363 L HA -0.128 4.211 4.340 -0.000 0.000 0.207 363 L C 2.757 179.661 176.870 0.056 0.000 1.078 363 L CA 1.158 56.029 54.840 0.052 0.000 0.749 363 L CB -0.546 41.556 42.059 0.071 0.000 0.901 363 L HN 0.344 nan 8.230 nan 0.000 0.433 364 Q N -0.109 119.691 119.800 0.000 0.000 2.020 364 Q HA -0.186 4.153 4.340 -0.000 0.000 0.202 364 Q C 2.318 178.298 176.000 -0.032 0.000 0.982 364 Q CA 2.006 57.808 55.803 -0.002 0.000 0.838 364 Q CB -0.178 28.551 28.738 -0.014 0.000 0.899 364 Q HN 0.572 nan 8.270 nan 0.000 0.423 365 S N -0.345 115.319 115.700 -0.060 0.000 2.547 365 S HA -0.042 4.428 4.470 -0.000 0.000 0.235 365 S C 1.705 176.231 174.600 -0.124 0.000 0.980 365 S CA 1.117 59.273 58.200 -0.074 0.000 0.941 365 S CB -0.105 63.056 63.200 -0.066 0.000 0.763 365 S HN 0.351 nan 8.310 nan 0.000 0.532 366 K N 0.393 120.670 120.400 -0.206 0.000 2.370 366 K HA 0.292 4.612 4.320 -0.000 0.000 0.194 366 K C 0.338 176.575 176.600 -0.606 0.000 1.070 366 K CA 0.402 56.438 56.287 -0.417 0.000 0.998 366 K CB -0.415 31.752 32.500 -0.554 0.000 0.911 366 K HN 0.796 nan 8.250 nan 0.000 0.533 367 H N -0.093 118.962 119.070 -0.024 0.000 2.380 367 H HA 0.574 5.130 4.556 -0.000 0.000 0.231 367 H C -0.999 174.316 175.328 -0.023 0.000 1.415 367 H CA -0.347 55.689 56.048 -0.021 0.000 1.433 367 H CB 1.177 30.927 29.762 -0.020 0.000 1.544 367 H HN 0.218 nan 8.280 nan 0.000 0.503 368 S N 0.000 115.726 115.700 0.043 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.214 58.200 0.023 0.000 1.107 368 S CB 0.000 63.204 63.200 0.006 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517