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 1tnu_1_K 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 0.000 175.808 175.800 0.014 0.000 0.967 55 F CA 0.000 58.004 58.000 0.007 0.000 1.383 55 F CB 0.000 39.003 39.000 0.005 0.000 1.145 56 L N 2.508 123.884 121.223 0.254 0.000 2.536 56 L HA 0.368 4.708 4.340 0.001 0.000 0.282 56 L C 0.589 177.575 176.870 0.194 0.000 1.174 56 L CA 0.159 55.091 54.840 0.154 0.000 0.989 56 L CB -0.451 41.642 42.059 0.057 0.000 1.311 56 L HN 0.282 nan 8.230 nan 0.000 0.455 57 S N 3.289 119.076 115.700 0.146 0.000 2.558 57 S HA -0.015 4.456 4.470 0.001 0.000 0.291 57 S C 1.553 176.195 174.600 0.070 0.000 1.306 57 S CA -0.193 58.062 58.200 0.092 0.000 1.056 57 S CB 0.353 63.585 63.200 0.054 0.000 0.836 57 S HN 0.702 nan 8.310 nan 0.000 0.504 58 L N 2.932 124.094 121.223 -0.102 0.000 2.265 58 L HA -0.048 4.293 4.340 0.001 0.000 0.215 58 L C 1.231 177.864 176.870 -0.396 0.000 1.117 58 L CA 1.067 55.624 54.840 -0.472 0.000 0.782 58 L CB -0.153 41.686 42.059 -0.366 0.000 0.914 58 L HN 0.635 nan 8.230 nan 0.000 0.441 59 D N -1.311 118.998 120.400 -0.153 0.000 2.368 59 D HA 0.037 4.678 4.640 0.001 0.000 0.218 59 D C 0.753 177.043 176.300 -0.017 0.000 1.112 59 D CA 0.161 54.111 54.000 -0.084 0.000 0.834 59 D CB 0.392 41.163 40.800 -0.049 0.000 0.953 59 D HN 0.008 nan 8.370 nan 0.000 0.505 60 S N 1.982 117.698 115.700 0.026 0.000 2.562 60 S HA 0.102 4.573 4.470 0.001 0.000 0.281 60 S C -1.027 173.621 174.600 0.079 0.000 1.333 60 S CA -1.074 57.167 58.200 0.068 0.000 1.052 60 S CB 1.359 64.623 63.200 0.107 0.000 0.884 60 S HN -0.051 nan 8.310 nan 0.000 0.506 61 P HA -0.055 nan 4.420 nan 0.000 0.220 61 P C 0.878 178.209 177.300 0.051 0.000 1.148 61 P CA 1.219 64.346 63.100 0.044 0.000 0.803 61 P CB -0.385 31.330 31.700 0.026 0.000 0.782 62 T N -5.392 109.191 114.554 0.048 0.000 3.206 62 T HA 0.076 4.427 4.350 0.001 0.000 0.253 62 T C 0.435 175.148 174.700 0.022 0.000 1.042 62 T CA -0.785 61.328 62.100 0.021 0.000 0.931 62 T CB -1.277 67.585 68.868 -0.009 0.000 1.029 62 T HN -0.030 nan 8.240 nan 0.000 0.564 63 Y N 1.946 122.223 120.300 -0.040 0.000 2.702 63 Y HA 0.359 4.909 4.550 0.001 0.000 0.336 63 Y C -0.514 175.342 175.900 -0.072 0.000 1.235 63 Y CA -0.084 57.982 58.100 -0.058 0.000 1.492 63 Y CB 0.463 38.897 38.460 -0.043 0.000 1.308 63 Y HN 0.058 nan 8.280 nan 0.000 0.589 64 V N 7.693 127.054 119.914 -0.923 0.000 2.531 64 V HA 0.227 4.348 4.120 0.001 0.000 0.301 64 V C -0.233 175.334 176.094 -0.878 0.000 1.034 64 V CA -1.289 60.628 62.300 -0.638 0.000 0.865 64 V CB 1.599 33.178 31.823 -0.406 0.000 0.995 64 V HN 0.715 nan 8.190 nan 0.000 0.424 65 L N 3.421 124.407 121.223 -0.395 0.000 2.516 65 L HA 0.042 4.383 4.340 0.001 0.000 0.288 65 L C 1.172 177.823 176.870 -0.365 0.000 1.246 65 L CA 0.392 55.107 54.840 -0.208 0.000 0.844 65 L CB 0.132 42.185 42.059 -0.010 0.000 1.106 65 L HN 0.703 nan 8.230 nan 0.000 0.509 66 Y N 1.148 121.164 120.300 -0.472 0.000 2.274 66 Y HA -0.220 4.330 4.550 0.001 0.000 0.290 66 Y C 2.491 177.948 175.900 -0.739 0.000 1.145 66 Y CA 1.445 59.045 58.100 -0.834 0.000 1.203 66 Y CB -0.209 37.379 38.460 -1.454 0.000 0.984 66 Y HN 0.568 nan 8.280 nan 0.000 0.533 67 R N -0.010 120.333 120.500 -0.261 0.000 2.237 67 R HA -0.106 4.234 4.340 0.001 0.000 0.219 67 R C 0.263 176.575 176.300 0.020 0.000 1.080 67 R CA 1.891 58.015 56.100 0.040 0.000 0.995 67 R CB -0.216 30.192 30.300 0.180 0.000 0.875 67 R HN 0.152 nan 8.270 nan 0.000 0.462 68 D N 0.404 120.764 120.400 -0.066 0.000 2.402 68 D HA 0.108 4.749 4.640 0.001 0.000 0.216 68 D C -0.311 175.944 176.300 -0.075 0.000 1.128 68 D CA 0.012 53.981 54.000 -0.051 0.000 0.833 68 D CB 0.394 41.155 40.800 -0.064 0.000 0.971 68 D HN 0.202 nan 8.370 nan 0.000 0.503 69 R N 0.409 120.861 120.500 -0.081 0.000 2.312 69 R HA 0.513 4.853 4.340 0.001 0.000 0.311 69 R C 1.030 177.365 176.300 0.059 0.000 1.004 69 R CA -0.308 55.770 56.100 -0.037 0.000 0.902 69 R CB 1.629 31.915 30.300 -0.024 0.000 1.073 69 R HN -0.113 nan 8.270 nan 0.000 0.457 70 A N 3.382 126.212 122.820 0.017 0.000 1.902 70 A HA -0.207 4.114 4.320 0.001 0.000 0.217 70 A C 1.458 179.047 177.584 0.008 0.000 1.181 70 A CA 1.458 53.504 52.037 0.015 0.000 0.623 70 A CB -0.209 18.782 19.000 -0.015 0.000 0.818 70 A HN 0.801 nan 8.150 nan 0.000 0.443 71 E N -1.440 118.741 120.200 -0.032 0.000 2.333 71 E HA -0.185 4.165 4.350 0.001 0.000 0.198 71 E C 0.897 177.327 176.600 -0.284 0.000 1.007 71 E CA 1.055 57.350 56.400 -0.175 0.000 0.845 71 E CB -0.325 29.213 29.700 -0.270 0.000 0.766 71 E HN 0.906 nan 8.360 nan 0.000 0.507 72 W N -0.254 121.057 121.300 0.019 0.000 3.008 72 W HA 0.518 5.179 4.660 0.001 0.000 0.355 72 W C 1.836 178.439 176.519 0.140 0.000 1.095 72 W CA -0.021 57.383 57.345 0.099 0.000 1.738 72 W CB 0.188 29.688 29.460 0.066 0.000 1.091 72 W HN 0.065 nan 8.180 nan 0.000 0.574 73 A N 1.248 124.203 122.820 0.225 0.000 1.986 73 A HA -0.279 4.041 4.320 0.001 0.000 0.220 73 A C 1.881 179.557 177.584 0.154 0.000 1.171 73 A CA 2.286 54.427 52.037 0.173 0.000 0.640 73 A CB -0.721 18.333 19.000 0.091 0.000 0.811 73 A HN 0.432 nan 8.150 nan 0.000 0.451 74 D N -0.969 119.503 120.400 0.120 0.000 2.312 74 D HA -0.033 4.607 4.640 0.001 0.000 0.211 74 D C 0.505 176.873 176.300 0.112 0.000 0.964 74 D CA 0.347 54.398 54.000 0.085 0.000 0.877 74 D CB -0.171 40.651 40.800 0.036 0.000 0.924 74 D HN 0.294 nan 8.370 nan 0.000 0.515 75 I N 2.032 122.724 120.570 0.205 0.000 2.385 75 I HA 0.153 4.324 4.170 0.001 0.000 0.294 75 I C -0.062 176.121 176.117 0.110 0.000 0.988 75 I CA -0.622 60.794 61.300 0.193 0.000 1.265 75 I CB 1.511 39.732 38.000 0.369 0.000 1.388 75 I HN -0.204 nan 8.210 nan 0.000 0.480 76 D N 8.207 128.602 120.400 -0.008 0.000 2.313 76 D HA 0.262 4.903 4.640 0.001 0.000 0.239 76 D C -2.057 174.089 176.300 -0.256 0.000 1.142 76 D CA -0.996 52.952 54.000 -0.086 0.000 0.847 76 D CB 1.305 42.075 40.800 -0.050 0.000 1.082 76 D HN 0.254 nan 8.370 nan 0.000 0.480 77 P HA -0.002 nan 4.420 nan 0.000 0.267 77 P C -0.360 176.762 177.300 -0.297 0.000 1.200 77 P CA -0.259 62.453 63.100 -0.647 0.000 0.772 77 P CB 1.000 32.276 31.700 -0.707 0.000 0.855 78 V N 5.433 125.198 119.914 -0.249 0.000 2.347 78 V HA 0.309 4.430 4.120 0.001 0.000 0.280 78 V C -1.654 174.387 176.094 -0.088 0.000 1.021 78 V CA -1.798 60.420 62.300 -0.138 0.000 0.847 78 V CB 1.319 33.066 31.823 -0.126 0.000 0.990 78 V HN 0.616 nan 8.190 nan 0.000 0.444 79 P HA 0.276 nan 4.420 nan 0.000 0.278 79 P C -1.287 176.012 177.300 -0.002 0.000 1.258 79 P CA -0.663 62.429 63.100 -0.014 0.000 0.811 79 P CB 1.294 32.991 31.700 -0.005 0.000 1.063 80 Q N 1.872 121.683 119.800 0.018 0.000 2.256 80 Q HA 0.392 4.732 4.340 0.001 0.000 0.257 80 Q C -1.172 174.843 176.000 0.025 0.000 0.936 80 Q CA -0.626 55.191 55.803 0.023 0.000 0.903 80 Q CB 0.521 29.279 28.738 0.032 0.000 1.263 80 Q HN 0.457 nan 8.270 nan 0.000 0.440 81 N N 1.117 119.828 118.700 0.019 0.000 2.480 81 N HA 0.240 4.980 4.740 0.001 0.000 0.289 81 N C -1.596 173.924 175.510 0.017 0.000 1.073 81 N CA -0.739 52.322 53.050 0.018 0.000 0.885 81 N CB 1.766 40.260 38.487 0.011 0.000 1.421 81 N HN 0.513 nan 8.380 nan 0.000 0.503 82 D N 1.579 121.990 120.400 0.018 0.000 2.319 82 D HA 0.253 4.893 4.640 0.001 0.000 0.230 82 D C 1.012 177.317 176.300 0.009 0.000 1.094 82 D CA 0.697 54.705 54.000 0.014 0.000 0.856 82 D CB 0.017 40.824 40.800 0.013 0.000 0.915 82 D HN 0.887 nan 8.370 nan 0.000 0.517 83 G N 1.624 110.429 108.800 0.009 0.000 2.741 83 G HA2 -0.241 3.720 3.960 0.001 0.000 0.222 83 G HA3 -0.241 3.720 3.960 0.001 0.000 0.222 83 G C -1.280 173.622 174.900 0.005 0.000 1.364 83 G CA -0.391 44.713 45.100 0.006 0.000 0.866 83 G HN 0.081 nan 8.290 nan 0.000 0.555 84 P HA -0.008 nan 4.420 nan 0.000 0.215 84 P C 0.765 178.065 177.300 0.000 0.000 1.157 84 P CA 1.909 65.010 63.100 0.002 0.000 0.874 84 P CB -0.019 31.682 31.700 0.002 0.000 0.790 85 S N 1.429 117.128 115.700 -0.001 0.000 2.399 85 S HA 0.334 4.804 4.470 0.001 0.000 0.215 85 S C -2.329 172.269 174.600 -0.004 0.000 1.456 85 S CA -0.920 57.278 58.200 -0.003 0.000 1.199 85 S CB 1.044 64.242 63.200 -0.003 0.000 1.063 85 S HN 0.191 nan 8.310 nan 0.000 0.476 86 P HA 0.289 nan 4.420 nan 0.000 0.271 86 P C -0.770 176.522 177.300 -0.012 0.000 1.216 86 P CA -0.289 62.807 63.100 -0.007 0.000 0.776 86 P CB 0.818 32.514 31.700 -0.008 0.000 0.881 87 V N 2.975 122.882 119.914 -0.011 0.000 2.513 87 V HA 0.098 4.219 4.120 0.001 0.000 0.299 87 V C 0.699 176.781 176.094 -0.020 0.000 1.035 87 V CA -0.796 61.495 62.300 -0.014 0.000 0.889 87 V CB 1.573 33.391 31.823 -0.008 0.000 0.988 87 V HN 0.478 nan 8.190 nan 0.000 0.440 88 V N 2.703 122.600 119.914 -0.028 0.000 5.691 88 V HA -0.226 3.895 4.120 0.001 0.000 0.288 88 V C 0.574 176.636 176.094 -0.054 0.000 0.615 88 V CA 1.369 63.646 62.300 -0.038 0.000 0.619 88 V CB -1.658 30.149 31.823 -0.027 0.000 0.296 88 V HN 1.118 nan 8.190 nan 0.000 0.834 89 Q N 1.078 120.840 119.800 -0.063 0.000 2.288 89 Q HA 0.566 4.906 4.340 0.001 0.000 0.258 89 Q C -0.210 175.695 176.000 -0.158 0.000 0.957 89 Q CA -0.538 55.214 55.803 -0.085 0.000 0.919 89 Q CB 0.956 29.656 28.738 -0.064 0.000 1.185 89 Q HN 0.744 nan 8.270 nan 0.000 0.408 90 I N 5.472 125.894 120.570 -0.247 0.000 2.353 90 I HA 0.208 4.379 4.170 0.001 0.000 0.293 90 I C -0.063 175.651 176.117 -0.671 0.000 0.992 90 I CA -1.131 59.883 61.300 -0.476 0.000 1.268 90 I CB 0.918 38.539 38.000 -0.631 0.000 1.387 90 I HN 0.631 nan 8.210 nan 0.000 0.478 91 I N 4.563 124.808 120.570 -0.543 0.000 2.395 91 I HA 0.360 4.531 4.170 0.001 0.000 0.289 91 I C -1.021 174.749 176.117 -0.579 0.000 1.023 91 I CA -0.040 61.011 61.300 -0.416 0.000 1.350 91 I CB 0.037 37.910 38.000 -0.211 0.000 1.409 91 I HN 0.276 nan 8.210 nan 0.000 0.507 92 Y N 3.341 123.548 120.300 -0.156 0.000 2.429 92 Y HA 0.586 5.136 4.550 0.001 0.000 0.342 92 Y C 0.919 176.793 175.900 -0.044 0.000 1.004 92 Y CA -0.814 57.171 58.100 -0.192 0.000 1.075 92 Y CB 1.987 40.324 38.460 -0.206 0.000 1.214 92 Y HN 0.832 nan 8.280 nan 0.000 0.455 93 S N 0.703 116.517 115.700 0.189 0.000 2.608 93 S HA 0.068 4.539 4.470 0.001 0.000 0.261 93 S C 0.938 175.659 174.600 0.202 0.000 1.314 93 S CA -0.634 57.664 58.200 0.164 0.000 0.992 93 S CB 0.930 64.226 63.200 0.160 0.000 0.935 93 S HN 0.759 nan 8.310 nan 0.000 0.564 94 E N 1.004 121.294 120.200 0.150 0.000 2.058 94 E HA -0.157 4.194 4.350 0.001 0.000 0.194 94 E C 1.937 178.643 176.600 0.175 0.000 0.997 94 E CA 1.291 57.780 56.400 0.147 0.000 0.801 94 E CB -0.341 29.428 29.700 0.115 0.000 0.746 94 E HN 0.686 nan 8.360 nan 0.000 0.450 95 K N -0.271 120.229 120.400 0.167 0.000 2.032 95 K HA -0.160 4.160 4.320 0.001 0.000 0.209 95 K C 2.176 178.873 176.600 0.161 0.000 1.048 95 K CA 1.206 57.585 56.287 0.152 0.000 0.927 95 K CB -0.312 32.216 32.500 0.047 0.000 0.712 95 K HN 0.034 nan 8.250 nan 0.000 0.441 96 F N 1.182 121.173 119.950 0.068 0.000 2.046 96 F HA -0.249 4.278 4.527 0.001 0.000 0.297 96 F C 2.666 178.491 175.800 0.043 0.000 1.123 96 F CA 1.631 59.669 58.000 0.063 0.000 1.199 96 F CB -0.065 38.994 39.000 0.099 0.000 0.972 96 F HN -0.056 nan 8.300 nan 0.000 0.474 97 R N 0.294 121.010 120.500 0.360 0.000 2.127 97 R HA -0.223 4.118 4.340 0.001 0.000 0.238 97 R C 1.913 178.315 176.300 0.169 0.000 1.134 97 R CA 2.050 58.280 56.100 0.218 0.000 0.975 97 R CB -0.587 29.827 30.300 0.189 0.000 0.865 97 R HN 0.414 nan 8.270 nan 0.000 0.447 98 D N -0.835 119.664 120.400 0.165 0.000 2.084 98 D HA -0.135 4.506 4.640 0.001 0.000 0.194 98 D C 1.762 178.099 176.300 0.062 0.000 0.990 98 D CA 1.530 55.627 54.000 0.162 0.000 0.826 98 D CB 0.064 40.972 40.800 0.180 0.000 0.971 98 D HN 0.070 nan 8.370 nan 0.000 0.453 99 V N -0.196 119.679 119.914 -0.066 0.000 2.287 99 V HA -0.264 3.857 4.120 0.001 0.000 0.248 99 V C 2.033 177.867 176.094 -0.434 0.000 1.053 99 V CA 1.703 63.765 62.300 -0.395 0.000 1.027 99 V CB -0.786 30.774 31.823 -0.438 0.000 0.646 99 V HN 0.328 nan 8.190 nan 0.000 0.447 100 Y N 0.068 120.254 120.300 -0.189 0.000 2.439 100 Y HA -0.115 4.435 4.550 0.001 0.000 0.292 100 Y C 2.428 178.308 175.900 -0.033 0.000 1.130 100 Y CA 1.254 59.292 58.100 -0.104 0.000 1.254 100 Y CB -0.192 38.187 38.460 -0.135 0.000 1.000 100 Y HN 0.309 nan 8.280 nan 0.000 0.554 101 D N -1.238 119.196 120.400 0.056 0.000 2.178 101 D HA -0.178 4.462 4.640 0.001 0.000 0.202 101 D C 1.532 177.712 176.300 -0.199 0.000 0.974 101 D CA 1.388 55.368 54.000 -0.034 0.000 0.841 101 D CB -0.222 40.567 40.800 -0.018 0.000 0.953 101 D HN 0.363 nan 8.370 nan 0.000 0.478 102 Y N -0.510 119.644 120.300 -0.242 0.000 2.365 102 Y HA -0.040 4.510 4.550 0.001 0.000 0.293 102 Y C 1.998 177.710 175.900 -0.314 0.000 1.119 102 Y CA 0.176 58.071 58.100 -0.341 0.000 1.203 102 Y CB -0.325 37.723 38.460 -0.686 0.000 1.026 102 Y HN -0.095 nan 8.280 nan 0.000 0.549 103 F N 1.060 120.802 119.950 -0.348 0.000 2.102 103 F HA -0.193 4.334 4.527 0.001 0.000 0.298 103 F C 2.211 177.858 175.800 -0.255 0.000 1.105 103 F CA 1.571 59.359 58.000 -0.354 0.000 1.239 103 F CB -0.339 38.347 39.000 -0.523 0.000 0.991 103 F HN -0.179 nan 8.300 nan 0.000 0.474 104 R N 0.239 120.610 120.500 -0.215 0.000 2.091 104 R HA -0.161 4.179 4.340 0.001 0.000 0.238 104 R C 2.484 178.595 176.300 -0.316 0.000 1.136 104 R CA 1.313 57.254 56.100 -0.266 0.000 0.959 104 R CB -0.931 29.316 30.300 -0.089 0.000 0.856 104 R HN 0.421 nan 8.270 nan 0.000 0.437 105 A N 0.677 123.338 122.820 -0.265 0.000 1.851 105 A HA -0.143 4.178 4.320 0.001 0.000 0.216 105 A C 2.373 179.845 177.584 -0.187 0.000 1.195 105 A CA 1.668 53.580 52.037 -0.209 0.000 0.622 105 A CB -0.747 18.120 19.000 -0.222 0.000 0.831 105 A HN 0.125 nan 8.150 nan 0.000 0.444 106 V N 0.112 119.917 119.914 -0.182 0.000 2.392 106 V HA -0.254 3.866 4.120 0.001 0.000 0.249 106 V C 2.529 178.389 176.094 -0.389 0.000 1.059 106 V CA 1.824 64.044 62.300 -0.133 0.000 1.051 106 V CB -0.736 31.100 31.823 0.022 0.000 0.658 106 V HN 0.548 nan 8.190 nan 0.000 0.455 107 L N -0.444 120.322 121.223 -0.761 0.000 1.994 107 L HA -0.256 4.084 4.340 0.001 0.000 0.208 107 L C 2.692 179.298 176.870 -0.441 0.000 1.071 107 L CA 2.227 56.516 54.840 -0.920 0.000 0.745 107 L CB -0.552 40.882 42.059 -1.041 0.000 0.892 107 L HN 0.418 nan 8.230 nan 0.000 0.431 108 Q N -0.029 119.581 119.800 -0.317 0.000 2.197 108 Q HA -0.248 4.093 4.340 0.001 0.000 0.207 108 Q C 1.917 177.849 176.000 -0.113 0.000 0.984 108 Q CA 1.683 57.382 55.803 -0.174 0.000 0.869 108 Q CB 0.112 28.766 28.738 -0.141 0.000 0.906 108 Q HN 0.393 nan 8.270 nan 0.000 0.426 109 R N -0.079 120.356 120.500 -0.108 0.000 2.334 109 R HA 0.010 4.350 4.340 0.001 0.000 0.216 109 R C -0.051 176.246 176.300 -0.004 0.000 0.905 109 R CA 0.475 56.551 56.100 -0.041 0.000 1.064 109 R CB 0.429 30.717 30.300 -0.019 0.000 1.046 109 R HN 0.178 nan 8.270 nan 0.000 0.508 110 D N 2.245 122.632 120.400 -0.022 0.000 2.701 110 D HA -0.220 4.421 4.640 0.001 0.000 0.235 110 D C -0.666 175.742 176.300 0.180 0.000 1.155 110 D CA 0.768 54.831 54.000 0.105 0.000 0.649 110 D CB -0.809 40.049 40.800 0.096 0.000 1.050 110 D HN 0.430 nan 8.370 nan 0.000 0.425 111 E N 0.560 120.868 120.200 0.181 0.000 2.220 111 E HA 0.001 4.351 4.350 0.001 0.000 0.272 111 E C 0.279 177.010 176.600 0.219 0.000 1.099 111 E CA -0.354 56.147 56.400 0.169 0.000 0.907 111 E CB 0.409 30.191 29.700 0.137 0.000 1.022 111 E HN 0.057 nan 8.360 nan 0.000 0.428 112 R N 3.226 123.787 120.500 0.102 0.000 4.609 112 R HA 0.095 4.436 4.340 0.001 0.000 0.235 112 R C -0.102 176.200 176.300 0.003 0.000 1.836 112 R CA -0.096 56.014 56.100 0.016 0.000 1.564 112 R CB -0.737 29.550 30.300 -0.022 0.000 1.382 112 R HN 0.417 nan 8.270 nan 0.000 0.776 113 S N -1.264 114.465 115.700 0.047 0.000 2.713 113 S HA 0.281 4.752 4.470 0.001 0.000 0.283 113 S C 0.973 175.606 174.600 0.055 0.000 1.161 113 S CA -0.836 57.378 58.200 0.025 0.000 0.999 113 S CB 2.263 65.465 63.200 0.004 0.000 1.039 113 S HN 0.144 nan 8.310 nan 0.000 0.548 114 E N 0.936 121.156 120.200 0.033 0.000 2.152 114 E HA -0.113 4.238 4.350 0.001 0.000 0.192 114 E C 2.218 178.915 176.600 0.162 0.000 0.983 114 E CA 0.851 57.301 56.400 0.084 0.000 0.818 114 E CB -0.148 29.573 29.700 0.036 0.000 0.758 114 E HN 0.818 nan 8.360 nan 0.000 0.467 115 R N 0.061 120.617 120.500 0.092 0.000 2.115 115 R HA 0.088 4.429 4.340 0.001 0.000 0.226 115 R C 2.215 178.770 176.300 0.425 0.000 1.100 115 R CA 1.200 57.399 56.100 0.165 0.000 0.980 115 R CB -0.433 29.718 30.300 -0.249 0.000 0.875 115 R HN -0.009 nan 8.270 nan 0.000 0.445 116 A N 1.382 124.418 122.820 0.360 0.000 1.873 116 A HA -0.131 4.189 4.320 0.001 0.000 0.215 116 A C 1.998 179.781 177.584 0.331 0.000 1.186 116 A CA 1.053 53.361 52.037 0.452 0.000 0.616 116 A CB -0.715 18.537 19.000 0.421 0.000 0.823 116 A HN 0.438 nan 8.150 nan 0.000 0.442 117 F N 1.007 121.011 119.950 0.090 0.000 2.126 117 F HA -0.187 4.340 4.527 0.001 0.000 0.299 117 F C 2.091 177.890 175.800 -0.000 0.000 1.096 117 F CA 2.191 60.187 58.000 -0.007 0.000 1.255 117 F CB -0.214 38.751 39.000 -0.059 0.000 0.997 117 F HN 0.151 nan 8.300 nan 0.000 0.479 118 K N -0.310 120.090 120.400 0.000 0.000 2.148 118 K HA -0.149 4.171 4.320 0.001 0.000 0.204 118 K C 1.942 178.516 176.600 -0.043 0.000 1.050 118 K CA 1.326 57.560 56.287 -0.089 0.000 0.942 118 K CB -0.532 32.034 32.500 0.111 0.000 0.724 118 K HN 0.280 nan 8.250 nan 0.000 0.446 119 L N 1.636 122.921 121.223 0.104 0.000 2.083 119 L HA -0.166 4.175 4.340 0.001 0.000 0.209 119 L C 2.282 179.050 176.870 -0.169 0.000 1.083 119 L CA 2.112 56.951 54.840 -0.001 0.000 0.752 119 L CB -1.005 41.054 42.059 0.000 0.000 0.899 119 L HN 0.295 nan 8.230 nan 0.000 0.433 120 T N -3.071 111.390 114.554 -0.154 0.000 2.833 120 T HA -0.252 4.099 4.350 0.001 0.000 0.269 120 T C 2.105 176.552 174.700 -0.421 0.000 1.054 120 T CA 1.288 63.222 62.100 -0.277 0.000 1.135 120 T CB -0.584 68.155 68.868 -0.215 0.000 0.869 120 T HN 0.428 nan 8.240 nan 0.000 0.466 121 R N 1.116 121.362 120.500 -0.423 0.000 2.091 121 R HA -0.140 4.201 4.340 0.001 0.000 0.238 121 R C 1.807 177.956 176.300 -0.252 0.000 1.136 121 R CA 2.011 57.892 56.100 -0.365 0.000 0.959 121 R CB -0.396 29.670 30.300 -0.390 0.000 0.856 121 R HN 0.400 nan 8.270 nan 0.000 0.437 122 D N -0.008 120.251 120.400 -0.235 0.000 2.123 122 D HA -0.075 4.565 4.640 0.001 0.000 0.200 122 D C 1.708 177.793 176.300 -0.358 0.000 0.976 122 D CA 1.367 55.237 54.000 -0.217 0.000 0.831 122 D CB -0.248 40.483 40.800 -0.115 0.000 0.974 122 D HN 0.331 nan 8.370 nan 0.000 0.469 123 A N 0.725 123.235 122.820 -0.517 0.000 1.902 123 A HA -0.133 4.187 4.320 0.001 0.000 0.217 123 A C 2.339 179.664 177.584 -0.432 0.000 1.181 123 A CA 0.891 52.493 52.037 -0.725 0.000 0.623 123 A CB -0.686 17.651 19.000 -1.105 0.000 0.818 123 A HN 0.198 nan 8.150 nan 0.000 0.443 124 I N -0.826 119.483 120.570 -0.435 0.000 2.315 124 I HA -0.213 3.957 4.170 0.001 0.000 0.248 124 I C 2.528 178.542 176.117 -0.172 0.000 1.117 124 I CA 1.593 62.672 61.300 -0.368 0.000 1.404 124 I CB -0.281 37.387 38.000 -0.552 0.000 1.071 124 I HN 0.525 nan 8.210 nan 0.000 0.419 125 E N 1.300 121.402 120.200 -0.162 0.000 2.153 125 E HA -0.197 4.154 4.350 0.001 0.000 0.194 125 E C 2.301 178.848 176.600 -0.088 0.000 0.988 125 E CA 0.961 57.304 56.400 -0.095 0.000 0.811 125 E CB 0.098 29.741 29.700 -0.094 0.000 0.746 125 E HN 0.483 nan 8.360 nan 0.000 0.466 126 L N -0.060 121.060 121.223 -0.172 0.000 2.179 126 L HA -0.002 4.338 4.340 0.001 0.000 0.208 126 L C 0.795 177.699 176.870 0.056 0.000 1.096 126 L CA 0.446 55.168 54.840 -0.197 0.000 0.779 126 L CB 0.103 41.690 42.059 -0.786 0.000 0.922 126 L HN 0.082 nan 8.230 nan 0.000 0.443 127 N N -0.767 117.954 118.700 0.035 0.000 2.932 127 N HA 0.208 4.949 4.740 0.001 0.000 0.242 127 N C -0.043 175.520 175.510 0.087 0.000 1.351 127 N CA 0.129 53.248 53.050 0.116 0.000 0.785 127 N CB 1.209 39.792 38.487 0.160 0.000 1.501 127 N HN 0.010 nan 8.380 nan 0.000 0.584 128 A N 1.930 124.834 122.820 0.140 0.000 2.235 128 A HA 0.323 4.643 4.320 0.001 0.000 0.208 128 A C 1.577 179.413 177.584 0.421 0.000 1.172 128 A CA 1.076 53.297 52.037 0.307 0.000 0.786 128 A CB -0.177 18.999 19.000 0.294 0.000 0.804 128 A HN 0.652 nan 8.150 nan 0.000 0.479 129 A N -0.351 122.625 122.820 0.260 0.000 2.275 129 A HA 0.117 4.438 4.320 0.001 0.000 0.212 129 A C 0.913 178.660 177.584 0.272 0.000 1.201 129 A CA -0.189 52.003 52.037 0.258 0.000 0.843 129 A CB -0.289 18.825 19.000 0.190 0.000 0.873 129 A HN 0.375 nan 8.150 nan 0.000 0.492 130 N N 1.022 119.850 118.700 0.212 0.000 2.448 130 N HA 0.082 4.823 4.740 0.001 0.000 0.250 130 N C 0.774 176.400 175.510 0.194 0.000 1.136 130 N CA -0.242 52.850 53.050 0.070 0.000 0.953 130 N CB 0.156 38.610 38.487 -0.054 0.000 1.251 130 N HN 0.526 nan 8.380 nan 0.000 0.502 131 Y N 1.932 122.409 120.300 0.295 0.000 2.256 131 Y HA -0.112 4.438 4.550 0.001 0.000 0.288 131 Y C 1.796 177.921 175.900 0.374 0.000 1.155 131 Y CA 0.993 59.304 58.100 0.351 0.000 1.203 131 Y CB -0.900 37.691 38.460 0.217 0.000 0.980 131 Y HN 0.210 nan 8.280 nan 0.000 0.530 132 T N 0.572 115.080 114.554 -0.076 0.000 2.777 132 T HA -0.146 4.204 4.350 0.001 0.000 0.266 132 T C 2.070 176.986 174.700 0.359 0.000 1.040 132 T CA 1.702 63.917 62.100 0.192 0.000 1.141 132 T CB -0.680 68.216 68.868 0.046 0.000 0.868 132 T HN 0.288 nan 8.240 nan 0.000 0.444 133 V N -0.056 119.952 119.914 0.157 0.000 2.332 133 V HA -0.203 3.918 4.120 0.001 0.000 0.248 133 V C 2.085 178.232 176.094 0.088 0.000 1.055 133 V CA 1.550 63.855 62.300 0.009 0.000 1.038 133 V CB -0.743 30.776 31.823 -0.506 0.000 0.651 133 V HN 0.610 nan 8.190 nan 0.000 0.450 134 W N -0.682 120.716 121.300 0.165 0.000 2.363 134 W HA -0.155 4.505 4.660 0.001 0.000 0.296 134 W C 2.647 179.345 176.519 0.298 0.000 1.212 134 W CA 1.569 58.998 57.345 0.140 0.000 1.260 134 W CB -0.514 29.009 29.460 0.105 0.000 1.131 134 W HN 0.380 nan 8.180 nan 0.000 0.530 135 H N -0.847 118.532 119.070 0.515 0.000 2.293 135 H HA -0.251 4.306 4.556 0.001 0.000 0.300 135 H C 1.967 177.558 175.328 0.438 0.000 1.082 135 H CA 2.079 58.401 56.048 0.457 0.000 1.308 135 H CB -1.025 28.991 29.762 0.424 0.000 1.375 135 H HN 0.085 nan 8.280 nan 0.000 0.495 136 F N 1.515 121.515 119.950 0.083 0.000 2.126 136 F HA -0.146 4.381 4.527 0.001 0.000 0.299 136 F C 2.833 178.697 175.800 0.106 0.000 1.096 136 F CA 1.965 59.972 58.000 0.012 0.000 1.255 136 F CB -0.505 38.584 39.000 0.149 0.000 0.997 136 F HN 0.144 nan 8.300 nan 0.000 0.479 137 R N 0.178 120.778 120.500 0.167 0.000 2.105 137 R HA -0.163 4.177 4.340 0.001 0.000 0.239 137 R C 2.435 178.882 176.300 0.245 0.000 1.135 137 R CA 1.561 57.742 56.100 0.135 0.000 0.967 137 R CB -0.209 30.147 30.300 0.093 0.000 0.861 137 R HN 0.267 nan 8.270 nan 0.000 0.442 138 R N -0.336 120.358 120.500 0.324 0.000 2.092 138 R HA -0.060 4.280 4.340 0.001 0.000 0.231 138 R C 2.292 178.767 176.300 0.291 0.000 1.119 138 R CA 1.352 57.712 56.100 0.433 0.000 0.970 138 R CB -0.217 30.361 30.300 0.463 0.000 0.864 138 R HN 0.097 nan 8.270 nan 0.000 0.440 139 V N 1.776 121.721 119.914 0.051 0.000 2.287 139 V HA -0.265 3.855 4.120 0.001 0.000 0.248 139 V C 2.336 178.359 176.094 -0.119 0.000 1.053 139 V CA 1.770 64.034 62.300 -0.060 0.000 1.027 139 V CB -0.436 31.275 31.823 -0.187 0.000 0.646 139 V HN 0.298 nan 8.190 nan 0.000 0.447 140 L N -0.937 120.152 121.223 -0.224 0.000 2.046 140 L HA -0.176 4.164 4.340 0.001 0.000 0.208 140 L C 2.441 179.213 176.870 -0.163 0.000 1.077 140 L CA 1.358 56.069 54.840 -0.215 0.000 0.747 140 L CB -0.591 41.356 42.059 -0.187 0.000 0.896 140 L HN 0.303 nan 8.230 nan 0.000 0.432 141 L N -0.721 120.486 121.223 -0.026 0.000 2.043 141 L HA -0.243 4.098 4.340 0.001 0.000 0.212 141 L C 2.984 179.784 176.870 -0.118 0.000 1.075 141 L CA 1.126 55.941 54.840 -0.042 0.000 0.752 141 L CB -0.500 41.724 42.059 0.276 0.000 0.891 141 L HN 0.285 nan 8.230 nan 0.000 0.432 142 R N -0.159 120.271 120.500 -0.116 0.000 2.056 142 R HA -0.066 4.275 4.340 0.001 0.000 0.227 142 R C 2.463 178.659 176.300 -0.174 0.000 1.149 142 R CA 1.653 57.622 56.100 -0.218 0.000 0.937 142 R CB -0.677 29.481 30.300 -0.236 0.000 0.835 142 R HN 0.227 nan 8.270 nan 0.000 0.430 143 S N 1.502 117.117 115.700 -0.142 0.000 2.378 143 S HA -0.153 4.318 4.470 0.001 0.000 0.229 143 S C 1.814 176.330 174.600 -0.140 0.000 1.052 143 S CA 1.501 59.626 58.200 -0.124 0.000 1.084 143 S CB -0.281 62.852 63.200 -0.113 0.000 0.950 143 S HN 0.322 nan 8.310 nan 0.000 0.440 144 L N 0.770 121.882 121.223 -0.184 0.000 2.612 144 L HA 0.173 4.514 4.340 0.001 0.000 0.230 144 L C 0.335 177.084 176.870 -0.201 0.000 1.140 144 L CA 0.058 54.777 54.840 -0.202 0.000 0.896 144 L CB -0.664 41.222 42.059 -0.288 0.000 1.065 144 L HN 0.287 nan 8.230 nan 0.000 0.447 145 Q N 1.204 120.893 119.800 -0.185 0.000 2.423 145 Q HA -0.171 4.169 4.340 0.001 0.000 0.332 145 Q C -0.332 175.568 176.000 -0.166 0.000 1.355 145 Q CA 0.575 56.280 55.803 -0.163 0.000 0.947 145 Q CB -0.669 27.993 28.738 -0.128 0.000 1.189 145 Q HN 0.330 nan 8.270 nan 0.000 0.418 146 K N 0.803 121.076 120.400 -0.212 0.000 2.219 146 K HA 0.093 4.414 4.320 0.001 0.000 0.258 146 K C 0.090 176.629 176.600 -0.102 0.000 1.008 146 K CA -0.466 55.691 56.287 -0.217 0.000 0.928 146 K CB 0.439 32.715 32.500 -0.374 0.000 0.983 146 K HN 0.136 nan 8.250 nan 0.000 0.484 147 D N 2.318 122.675 120.400 -0.071 0.000 2.363 147 D HA -0.014 4.627 4.640 0.001 0.000 0.263 147 D C 0.966 177.279 176.300 0.022 0.000 1.258 147 D CA 0.138 54.124 54.000 -0.022 0.000 0.907 147 D CB 0.333 41.123 40.800 -0.017 0.000 1.107 147 D HN 0.360 nan 8.370 nan 0.000 0.495 148 L N 2.911 124.163 121.223 0.047 0.000 2.201 148 L HA -0.152 4.188 4.340 0.001 0.000 0.212 148 L C 2.110 179.022 176.870 0.071 0.000 1.105 148 L CA 0.621 55.520 54.840 0.098 0.000 0.775 148 L CB -0.219 41.928 42.059 0.147 0.000 0.913 148 L HN 0.422 nan 8.230 nan 0.000 0.440 149 Q N 0.246 120.071 119.800 0.042 0.000 2.226 149 Q HA -0.230 4.110 4.340 0.001 0.000 0.204 149 Q C 1.958 177.975 176.000 0.029 0.000 0.975 149 Q CA 1.380 57.197 55.803 0.024 0.000 0.866 149 Q CB 0.022 28.767 28.738 0.012 0.000 0.915 149 Q HN 0.309 nan 8.270 nan 0.000 0.440 150 E N 0.056 120.281 120.200 0.041 0.000 2.046 150 E HA -0.180 4.170 4.350 0.001 0.000 0.190 150 E C 1.637 178.297 176.600 0.099 0.000 0.982 150 E CA 1.366 57.797 56.400 0.052 0.000 0.800 150 E CB -0.187 29.536 29.700 0.039 0.000 0.756 150 E HN 0.299 nan 8.360 nan 0.000 0.449 151 E N -0.498 119.782 120.200 0.132 0.000 2.160 151 E HA -0.154 4.196 4.350 0.001 0.000 0.195 151 E C 1.825 178.533 176.600 0.181 0.000 0.991 151 E CA 1.283 57.819 56.400 0.227 0.000 0.810 151 E CB -0.171 29.680 29.700 0.252 0.000 0.742 151 E HN 0.244 nan 8.360 nan 0.000 0.466 152 M N 0.576 120.214 119.600 0.063 0.000 2.159 152 M HA -0.125 4.356 4.480 0.001 0.000 0.263 152 M C 1.537 177.799 176.300 -0.063 0.000 1.063 152 M CA 1.192 56.468 55.300 -0.041 0.000 1.110 152 M CB -0.978 31.582 32.600 -0.068 0.000 1.374 152 M HN 0.168 nan 8.290 nan 0.000 0.411 153 N N -0.391 118.312 118.700 0.005 0.000 2.142 153 N HA -0.177 4.563 4.740 0.001 0.000 0.186 153 N C 1.687 177.224 175.510 0.045 0.000 1.023 153 N CA 1.075 54.126 53.050 0.002 0.000 0.852 153 N CB -0.727 37.779 38.487 0.032 0.000 0.998 153 N HN 0.366 nan 8.380 nan 0.000 0.424 154 Y N 1.641 121.930 120.300 -0.019 0.000 2.070 154 Y HA -0.149 4.402 4.550 0.001 0.000 0.280 154 Y C 2.309 178.205 175.900 -0.006 0.000 1.148 154 Y CA 1.148 59.251 58.100 0.006 0.000 1.125 154 Y CB -0.720 37.774 38.460 0.057 0.000 0.975 154 Y HN -0.073 nan 8.280 nan 0.000 0.492 155 I N 0.371 120.891 120.570 -0.084 0.000 2.361 155 I HA -0.273 3.898 4.170 0.001 0.000 0.251 155 I C 2.224 178.119 176.117 -0.369 0.000 1.133 155 I CA 1.200 62.343 61.300 -0.260 0.000 1.413 155 I CB -0.606 37.320 38.000 -0.124 0.000 1.073 155 I HN 0.376 nan 8.210 nan 0.000 0.424 156 I N 0.056 120.417 120.570 -0.348 0.000 2.286 156 I HA -0.289 3.882 4.170 0.001 0.000 0.248 156 I C 2.502 178.518 176.117 -0.169 0.000 1.115 156 I CA 1.305 62.359 61.300 -0.410 0.000 1.392 156 I CB -0.679 37.103 38.000 -0.364 0.000 1.065 156 I HN 0.275 nan 8.210 nan 0.000 0.418 157 A N 1.164 123.894 122.820 -0.151 0.000 1.897 157 A HA -0.129 4.192 4.320 0.001 0.000 0.215 157 A C 2.224 179.719 177.584 -0.148 0.000 1.181 157 A CA 1.013 52.989 52.037 -0.102 0.000 0.620 157 A CB -0.467 18.490 19.000 -0.071 0.000 0.821 157 A HN 0.244 nan 8.150 nan 0.000 0.443 158 I N 0.246 120.660 120.570 -0.259 0.000 2.163 158 I HA -0.259 3.911 4.170 0.001 0.000 0.243 158 I C 2.436 178.419 176.117 -0.224 0.000 1.085 158 I CA 1.548 62.694 61.300 -0.256 0.000 1.347 158 I CB -1.166 36.628 38.000 -0.344 0.000 1.044 158 I HN 0.307 nan 8.210 nan 0.000 0.408 159 I N 0.554 120.948 120.570 -0.295 0.000 2.361 159 I HA -0.272 3.898 4.170 0.001 0.000 0.251 159 I C 2.388 178.396 176.117 -0.183 0.000 1.133 159 I CA 1.219 62.307 61.300 -0.352 0.000 1.413 159 I CB -0.341 37.333 38.000 -0.545 0.000 1.073 159 I HN 0.278 nan 8.210 nan 0.000 0.424 160 E N 0.543 120.692 120.200 -0.086 0.000 2.153 160 E HA -0.228 4.122 4.350 0.001 0.000 0.194 160 E C 1.979 178.548 176.600 -0.050 0.000 0.988 160 E CA 1.056 57.427 56.400 -0.048 0.000 0.811 160 E CB 0.056 29.752 29.700 -0.007 0.000 0.746 160 E HN 0.495 nan 8.360 nan 0.000 0.466 161 E N 0.013 120.177 120.200 -0.061 0.000 2.230 161 E HA -0.044 4.306 4.350 0.001 0.000 0.192 161 E C 0.277 176.854 176.600 -0.038 0.000 0.987 161 E CA 0.539 56.914 56.400 -0.042 0.000 0.841 161 E CB 0.382 30.057 29.700 -0.041 0.000 0.783 161 E HN 0.145 nan 8.360 nan 0.000 0.481 162 Q N 0.326 120.086 119.800 -0.066 0.000 3.075 162 Q HA 0.131 4.472 4.340 0.001 0.000 0.318 162 Q C -2.181 173.771 176.000 -0.080 0.000 0.907 162 Q CA -1.223 54.547 55.803 -0.055 0.000 0.882 162 Q CB 1.397 30.105 28.738 -0.050 0.000 1.386 162 Q HN 0.100 nan 8.270 nan 0.000 0.408 163 P HA -0.104 nan 4.420 nan 0.000 0.234 163 P C 0.286 177.695 177.300 0.182 0.000 1.167 163 P CA 0.743 63.900 63.100 0.095 0.000 0.763 163 P CB 0.439 32.201 31.700 0.103 0.000 0.835 164 K N -0.187 120.217 120.400 0.006 0.000 2.514 164 K HA 0.154 4.475 4.320 0.001 0.000 0.207 164 K C 0.372 176.780 176.600 -0.320 0.000 1.035 164 K CA -0.322 55.890 56.287 -0.124 0.000 1.113 164 K CB -0.006 32.527 32.500 0.056 0.000 0.846 164 K HN 0.094 nan 8.250 nan 0.000 0.491 165 N N 0.645 119.194 118.700 -0.251 0.000 2.422 165 N HA 0.057 4.797 4.740 0.001 0.000 0.266 165 N C 0.531 175.951 175.510 -0.150 0.000 1.007 165 N CA -0.016 52.954 53.050 -0.134 0.000 0.941 165 N CB 0.583 39.032 38.487 -0.064 0.000 1.115 165 N HN -0.059 nan 8.380 nan 0.000 0.492 166 Y N 2.603 122.901 120.300 -0.003 0.000 2.181 166 Y HA -0.180 4.370 4.550 0.001 0.000 0.288 166 Y C 2.067 178.008 175.900 0.069 0.000 1.146 166 Y CA 1.430 59.591 58.100 0.103 0.000 1.164 166 Y CB 0.132 38.674 38.460 0.137 0.000 0.982 166 Y HN 0.576 nan 8.280 nan 0.000 0.515 167 Q N -0.319 119.572 119.800 0.152 0.000 2.124 167 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 167 Q C 2.511 178.267 176.000 -0.407 0.000 0.977 167 Q CA 1.927 57.705 55.803 -0.043 0.000 0.850 167 Q CB -0.895 27.833 28.738 -0.017 0.000 0.901 167 Q HN 0.557 nan 8.270 nan 0.000 0.429 168 V N -3.562 116.062 119.914 -0.484 0.000 2.548 168 V HA -0.132 3.989 4.120 0.001 0.000 0.249 168 V C 1.577 177.377 176.094 -0.491 0.000 1.055 168 V CA 1.234 63.101 62.300 -0.721 0.000 1.065 168 V CB -0.961 30.486 31.823 -0.627 0.000 0.681 168 V HN 0.336 nan 8.190 nan 0.000 0.462 169 W N 0.267 121.410 121.300 -0.263 0.000 2.436 169 W HA 0.027 4.688 4.660 0.001 0.000 0.284 169 W C 2.671 179.104 176.519 -0.142 0.000 1.225 169 W CA 1.423 58.647 57.345 -0.202 0.000 1.271 169 W CB -0.450 28.945 29.460 -0.109 0.000 1.114 169 W HN 0.439 nan 8.180 nan 0.000 0.559 170 H N -1.447 117.651 119.070 0.046 0.000 2.357 170 H HA -0.214 4.343 4.556 0.001 0.000 0.301 170 H C 2.082 177.337 175.328 -0.121 0.000 1.082 170 H CA 2.460 58.493 56.048 -0.025 0.000 1.342 170 H CB -0.556 29.208 29.762 0.004 0.000 1.389 170 H HN 0.150 nan 8.280 nan 0.000 0.511 171 H N 0.361 119.174 119.070 -0.428 0.000 2.319 171 H HA -0.075 4.482 4.556 0.001 0.000 0.299 171 H C 2.623 177.686 175.328 -0.443 0.000 1.092 171 H CA 2.129 57.881 56.048 -0.492 0.000 1.302 171 H CB -0.131 29.267 29.762 -0.607 0.000 1.373 171 H HN 0.255 nan 8.280 nan 0.000 0.497 172 R N 0.238 120.518 120.500 -0.367 0.000 2.105 172 R HA -0.145 4.196 4.340 0.001 0.000 0.239 172 R C 2.551 178.697 176.300 -0.256 0.000 1.135 172 R CA 1.616 57.503 56.100 -0.356 0.000 0.967 172 R CB -0.172 29.881 30.300 -0.413 0.000 0.861 172 R HN 0.315 nan 8.270 nan 0.000 0.442 173 R N 0.033 120.395 120.500 -0.230 0.000 2.096 173 R HA -0.092 4.249 4.340 0.001 0.000 0.235 173 R C 2.062 178.089 176.300 -0.454 0.000 1.127 173 R CA 1.504 57.402 56.100 -0.336 0.000 0.968 173 R CB -0.098 29.895 30.300 -0.512 0.000 0.861 173 R HN 0.118 nan 8.270 nan 0.000 0.440 174 V N 1.438 120.991 119.914 -0.603 0.000 2.343 174 V HA -0.255 3.865 4.120 0.001 0.000 0.247 174 V C 2.386 177.975 176.094 -0.841 0.000 1.051 174 V CA 1.649 63.501 62.300 -0.746 0.000 1.036 174 V CB -0.401 30.854 31.823 -0.948 0.000 0.654 174 V HN 0.339 nan 8.190 nan 0.000 0.451 175 L N -0.417 120.376 121.223 -0.717 0.000 2.012 175 L HA -0.168 4.173 4.340 0.001 0.000 0.210 175 L C 2.508 179.330 176.870 -0.080 0.000 1.073 175 L CA 1.324 55.909 54.840 -0.425 0.000 0.748 175 L CB -0.748 41.110 42.059 -0.335 0.000 0.891 175 L HN 0.200 nan 8.230 nan 0.000 0.431 176 V N -0.118 119.790 119.914 -0.010 0.000 2.392 176 V HA -0.282 3.838 4.120 0.001 0.000 0.249 176 V C 2.362 178.671 176.094 0.359 0.000 1.059 176 V CA 1.795 64.206 62.300 0.184 0.000 1.051 176 V CB -0.519 31.507 31.823 0.338 0.000 0.658 176 V HN 0.460 nan 8.190 nan 0.000 0.455 177 E N -1.032 119.385 120.200 0.362 0.000 2.051 177 E HA -0.225 4.126 4.350 0.001 0.000 0.192 177 E C 2.123 178.974 176.600 0.419 0.000 0.991 177 E CA 1.619 58.281 56.400 0.437 0.000 0.799 177 E CB -0.194 29.688 29.700 0.303 0.000 0.748 177 E HN 0.639 nan 8.360 nan 0.000 0.449 178 W N 0.896 122.274 121.300 0.130 0.000 2.333 178 W HA -0.130 4.530 4.660 0.001 0.000 0.316 178 W C 2.058 178.626 176.519 0.082 0.000 1.215 178 W CA 0.794 58.188 57.345 0.081 0.000 1.278 178 W CB -1.041 28.439 29.460 0.034 0.000 1.154 178 W HN 0.110 nan 8.180 nan 0.000 0.486 179 L N 0.276 121.697 121.223 0.330 0.000 2.291 179 L HA -0.103 4.238 4.340 0.001 0.000 0.214 179 L C 1.253 178.233 176.870 0.184 0.000 1.120 179 L CA 0.890 55.849 54.840 0.198 0.000 0.799 179 L CB -0.685 41.451 42.059 0.129 0.000 0.925 179 L HN -0.103 nan 8.230 nan 0.000 0.446 180 K N 0.755 121.318 120.400 0.272 0.000 3.016 180 K HA -0.224 4.096 4.320 0.001 0.000 0.262 180 K C -0.268 176.459 176.600 0.212 0.000 1.043 180 K CA 0.835 57.341 56.287 0.365 0.000 0.761 180 K CB -1.709 30.949 32.500 0.264 0.000 1.230 180 K HN 0.380 nan 8.250 nan 0.000 0.485 181 D N 0.192 120.602 120.400 0.017 0.000 2.454 181 D HA 0.251 4.891 4.640 0.001 0.000 0.247 181 D C -1.693 174.399 176.300 -0.347 0.000 1.129 181 D CA -1.925 51.995 54.000 -0.132 0.000 0.877 181 D CB 1.261 42.034 40.800 -0.045 0.000 1.082 181 D HN -0.062 nan 8.370 nan 0.000 0.537 182 P HA 0.041 nan 4.420 nan 0.000 0.267 182 P C 1.002 178.117 177.300 -0.309 0.000 1.289 182 P CA 0.013 62.728 63.100 -0.642 0.000 0.866 182 P CB 0.333 31.320 31.700 -1.189 0.000 1.309 183 S N 1.623 117.194 115.700 -0.215 0.000 2.413 183 S HA -0.261 4.210 4.470 0.001 0.000 0.237 183 S C 1.833 176.380 174.600 -0.090 0.000 1.044 183 S CA 1.680 59.804 58.200 -0.126 0.000 1.024 183 S CB -1.257 61.892 63.200 -0.086 0.000 0.829 183 S HN 0.492 nan 8.310 nan 0.000 0.475 184 Q N -0.660 119.092 119.800 -0.080 0.000 2.247 184 Q HA 0.297 4.638 4.340 0.001 0.000 0.211 184 Q C 1.084 177.094 176.000 0.017 0.000 0.861 184 Q CA -0.277 55.505 55.803 -0.035 0.000 0.949 184 Q CB 0.154 28.869 28.738 -0.039 0.000 1.115 184 Q HN 0.310 nan 8.270 nan 0.000 0.507 185 E N 1.927 122.129 120.200 0.003 0.000 2.028 185 E HA -0.089 4.262 4.350 0.001 0.000 0.191 185 E C 2.073 178.735 176.600 0.103 0.000 0.988 185 E CA 0.965 57.433 56.400 0.114 0.000 0.799 185 E CB -0.258 29.489 29.700 0.079 0.000 0.755 185 E HN 0.403 nan 8.360 nan 0.000 0.447 186 L N 0.895 122.100 121.223 -0.029 0.000 2.079 186 L HA -0.190 4.151 4.340 0.001 0.000 0.210 186 L C 2.615 179.407 176.870 -0.129 0.000 1.081 186 L CA 1.359 56.126 54.840 -0.120 0.000 0.752 186 L CB -0.391 41.559 42.059 -0.181 0.000 0.896 186 L HN 0.193 nan 8.230 nan 0.000 0.433 187 E N -0.057 120.111 120.200 -0.052 0.000 2.107 187 E HA -0.225 4.125 4.350 0.001 0.000 0.191 187 E C 2.142 178.747 176.600 0.009 0.000 0.982 187 E CA 0.838 57.216 56.400 -0.037 0.000 0.809 187 E CB -0.013 29.684 29.700 -0.005 0.000 0.756 187 E HN 0.366 nan 8.360 nan 0.000 0.459 188 F N 1.603 121.516 119.950 -0.062 0.000 2.102 188 F HA -0.173 4.354 4.527 0.001 0.000 0.298 188 F C 1.928 177.709 175.800 -0.032 0.000 1.105 188 F CA 1.451 59.421 58.000 -0.050 0.000 1.239 188 F CB -0.328 38.642 39.000 -0.050 0.000 0.991 188 F HN -0.033 nan 8.300 nan 0.000 0.474 189 I N 0.479 120.932 120.570 -0.195 0.000 2.226 189 I HA -0.305 3.865 4.170 0.001 0.000 0.245 189 I C 2.703 178.629 176.117 -0.318 0.000 1.100 189 I CA 1.219 62.349 61.300 -0.284 0.000 1.374 189 I CB -1.007 36.929 38.000 -0.108 0.000 1.057 189 I HN 0.270 nan 8.210 nan 0.000 0.413 190 A N 0.501 123.173 122.820 -0.247 0.000 1.940 190 A HA -0.243 4.078 4.320 0.001 0.000 0.219 190 A C 1.932 179.444 177.584 -0.119 0.000 1.176 190 A CA 2.084 54.033 52.037 -0.146 0.000 0.631 190 A CB -0.529 18.403 19.000 -0.113 0.000 0.814 190 A HN 0.368 nan 8.150 nan 0.000 0.446 191 D N 0.051 120.345 120.400 -0.176 0.000 2.097 191 D HA -0.098 4.543 4.640 0.001 0.000 0.197 191 D C 1.935 178.118 176.300 -0.196 0.000 0.984 191 D CA 0.924 54.831 54.000 -0.154 0.000 0.826 191 D CB -0.300 40.414 40.800 -0.144 0.000 0.973 191 D HN 0.326 nan 8.370 nan 0.000 0.460 192 I N 1.077 121.444 120.570 -0.338 0.000 2.208 192 I HA -0.194 3.977 4.170 0.001 0.000 0.245 192 I C 2.392 178.416 176.117 -0.154 0.000 1.097 192 I CA 0.750 61.893 61.300 -0.262 0.000 1.363 192 I CB -0.909 36.905 38.000 -0.310 0.000 1.051 192 I HN 0.062 nan 8.210 nan 0.000 0.413 193 L N 0.546 121.654 121.223 -0.191 0.000 2.549 193 L HA -0.160 4.181 4.340 0.001 0.000 0.229 193 L C 1.925 178.765 176.870 -0.050 0.000 1.158 193 L CA 0.526 55.276 54.840 -0.150 0.000 0.842 193 L CB -0.571 41.348 42.059 -0.233 0.000 0.952 193 L HN 0.314 nan 8.230 nan 0.000 0.452 194 N N 0.282 118.951 118.700 -0.051 0.000 2.376 194 N HA -0.120 4.620 4.740 0.001 0.000 0.177 194 N C 1.671 177.176 175.510 -0.008 0.000 1.024 194 N CA 0.775 53.814 53.050 -0.018 0.000 0.893 194 N CB 0.163 38.638 38.487 -0.020 0.000 0.980 194 N HN 0.593 nan 8.380 nan 0.000 0.439 195 Q N -0.695 119.095 119.800 -0.017 0.000 2.392 195 Q HA 0.128 4.469 4.340 0.001 0.000 0.203 195 Q C -0.714 175.297 176.000 0.018 0.000 0.917 195 Q CA 0.380 56.183 55.803 -0.000 0.000 0.939 195 Q CB 0.595 29.328 28.738 -0.007 0.000 1.063 195 Q HN -0.096 nan 8.270 nan 0.000 0.516 196 D N -0.333 120.080 120.400 0.022 0.000 2.349 196 D HA 0.179 4.820 4.640 0.001 0.000 0.224 196 D C -0.383 175.960 176.300 0.072 0.000 1.323 196 D CA -0.002 54.029 54.000 0.053 0.000 0.917 196 D CB 0.770 41.607 40.800 0.063 0.000 1.524 196 D HN 0.062 nan 8.370 nan 0.000 0.505 197 A N 3.177 126.061 122.820 0.106 0.000 2.259 197 A HA -0.055 4.266 4.320 0.001 0.000 0.212 197 A C 1.374 179.188 177.584 0.385 0.000 1.178 197 A CA 0.905 53.056 52.037 0.190 0.000 0.734 197 A CB 0.037 19.137 19.000 0.165 0.000 0.774 197 A HN 0.415 nan 8.150 nan 0.000 0.481 198 K N -0.272 120.302 120.400 0.290 0.000 2.447 198 K HA 0.080 4.401 4.320 0.001 0.000 0.205 198 K C 0.105 176.894 176.600 0.314 0.000 1.059 198 K CA -0.420 56.068 56.287 0.336 0.000 1.065 198 K CB 0.278 32.889 32.500 0.185 0.000 0.885 198 K HN 0.307 nan 8.250 nan 0.000 0.545 199 N N 1.516 120.346 118.700 0.217 0.000 2.386 199 N HA -0.146 4.595 4.740 0.001 0.000 0.273 199 N C 0.487 176.078 175.510 0.136 0.000 1.331 199 N CA 0.535 53.665 53.050 0.135 0.000 0.891 199 N CB 0.213 38.728 38.487 0.048 0.000 1.139 199 N HN 0.191 nan 8.380 nan 0.000 0.487 200 Y N 4.761 125.043 120.300 -0.030 0.000 2.207 200 Y HA -0.239 4.311 4.550 0.001 0.000 0.287 200 Y C 2.093 177.816 175.900 -0.295 0.000 1.156 200 Y CA 1.702 59.733 58.100 -0.116 0.000 1.182 200 Y CB 0.029 38.350 38.460 -0.231 0.000 0.979 200 Y HN 0.713 nan 8.280 nan 0.000 0.521 201 H N -1.262 117.654 119.070 -0.256 0.000 2.353 201 H HA -0.148 4.408 4.556 0.001 0.000 0.300 201 H C 2.335 176.989 175.328 -1.124 0.000 1.090 201 H CA 1.269 56.849 56.048 -0.780 0.000 1.327 201 H CB -0.658 28.350 29.762 -1.257 0.000 1.383 201 H HN 0.483 nan 8.280 nan 0.000 0.508 202 A N 0.882 123.213 122.820 -0.816 0.000 1.877 202 A HA -0.171 4.150 4.320 0.001 0.000 0.216 202 A C 2.297 179.587 177.584 -0.489 0.000 1.186 202 A CA 1.302 52.892 52.037 -0.745 0.000 0.620 202 A CB -1.197 17.516 19.000 -0.479 0.000 0.822 202 A HN 0.438 nan 8.150 nan 0.000 0.443 203 W N -0.341 120.776 121.300 -0.304 0.000 2.363 203 W HA -0.128 4.532 4.660 0.001 0.000 0.296 203 W C 2.644 178.973 176.519 -0.317 0.000 1.212 203 W CA 1.403 58.579 57.345 -0.282 0.000 1.260 203 W CB -0.141 29.112 29.460 -0.346 0.000 1.131 203 W HN 0.517 nan 8.180 nan 0.000 0.530 204 Q N -0.469 119.232 119.800 -0.165 0.000 2.079 204 Q HA -0.286 4.055 4.340 0.001 0.000 0.200 204 Q C 2.096 178.094 176.000 -0.004 0.000 0.974 204 Q CA 2.023 57.749 55.803 -0.130 0.000 0.840 204 Q CB -0.379 28.290 28.738 -0.115 0.000 0.898 204 Q HN 0.380 nan 8.270 nan 0.000 0.430 205 H N 0.060 119.056 119.070 -0.123 0.000 2.353 205 H HA -0.054 4.502 4.556 0.001 0.000 0.300 205 H C 2.094 177.527 175.328 0.175 0.000 1.090 205 H CA 1.984 58.080 56.048 0.080 0.000 1.327 205 H CB 0.101 29.915 29.762 0.087 0.000 1.383 205 H HN 0.126 nan 8.280 nan 0.000 0.508 206 R N 0.067 120.599 120.500 0.053 0.000 2.091 206 R HA -0.153 4.187 4.340 0.001 0.000 0.238 206 R C 2.282 178.568 176.300 -0.023 0.000 1.136 206 R CA 1.961 58.058 56.100 -0.004 0.000 0.959 206 R CB -0.010 30.252 30.300 -0.063 0.000 0.856 206 R HN 0.535 nan 8.270 nan 0.000 0.437 207 Q N -1.087 118.672 119.800 -0.069 0.000 2.119 207 Q HA -0.222 4.118 4.340 0.001 0.000 0.201 207 Q C 1.734 177.746 176.000 0.020 0.000 0.972 207 Q CA 1.579 57.265 55.803 -0.195 0.000 0.847 207 Q CB -0.241 28.128 28.738 -0.616 0.000 0.903 207 Q HN 0.473 nan 8.270 nan 0.000 0.433 208 W N 1.086 122.324 121.300 -0.104 0.000 2.354 208 W HA -0.218 4.443 4.660 0.001 0.000 0.315 208 W C 1.877 178.376 176.519 -0.034 0.000 1.206 208 W CA 1.422 58.734 57.345 -0.054 0.000 1.290 208 W CB -0.483 28.923 29.460 -0.089 0.000 1.152 208 W HN -0.185 nan 8.180 nan 0.000 0.489 209 V N 1.567 121.342 119.914 -0.233 0.000 2.255 209 V HA -0.362 3.759 4.120 0.001 0.000 0.247 209 V C 2.342 178.256 176.094 -0.300 0.000 1.051 209 V CA 2.377 64.444 62.300 -0.388 0.000 1.018 209 V CB -1.081 30.631 31.823 -0.185 0.000 0.641 209 V HN 0.254 nan 8.190 nan 0.000 0.445 210 I N -0.478 119.922 120.570 -0.283 0.000 2.208 210 I HA -0.356 3.814 4.170 0.001 0.000 0.245 210 I C 2.657 178.370 176.117 -0.672 0.000 1.097 210 I CA 2.091 63.096 61.300 -0.492 0.000 1.363 210 I CB -0.324 37.380 38.000 -0.493 0.000 1.051 210 I HN 0.380 nan 8.210 nan 0.000 0.413 211 Q N 0.688 120.256 119.800 -0.386 0.000 2.049 211 Q HA -0.258 4.082 4.340 0.001 0.000 0.198 211 Q C 2.070 177.945 176.000 -0.209 0.000 0.971 211 Q CA 1.624 57.341 55.803 -0.142 0.000 0.833 211 Q CB 0.026 28.854 28.738 0.150 0.000 0.896 211 Q HN 0.266 nan 8.270 nan 0.000 0.434 212 E N -0.582 119.348 120.200 -0.451 0.000 2.110 212 E HA -0.141 4.209 4.350 0.001 0.000 0.193 212 E C 0.360 176.487 176.600 -0.789 0.000 0.988 212 E CA 1.238 57.225 56.400 -0.687 0.000 0.804 212 E CB 0.003 28.967 29.700 -1.226 0.000 0.745 212 E HN 0.430 nan 8.360 nan 0.000 0.458 213 F N -0.136 119.592 119.950 -0.370 0.000 2.668 213 F HA 0.387 4.914 4.527 0.001 0.000 0.301 213 F C 0.410 176.092 175.800 -0.197 0.000 1.106 213 F CA -0.242 57.611 58.000 -0.246 0.000 1.289 213 F CB 0.140 38.988 39.000 -0.253 0.000 1.006 213 F HN -0.164 nan 8.300 nan 0.000 0.535 214 R N 1.901 122.336 120.500 -0.109 0.000 3.188 214 R HA -0.201 4.140 4.340 0.001 0.000 0.247 214 R C -1.180 175.033 176.300 -0.145 0.000 0.918 214 R CA 0.208 56.276 56.100 -0.052 0.000 0.629 214 R CB -1.537 28.843 30.300 0.133 0.000 1.087 214 R HN 0.454 nan 8.270 nan 0.000 0.462 215 L N 1.326 122.300 121.223 -0.414 0.000 2.956 215 L HA 0.189 4.530 4.340 0.001 0.000 0.232 215 L C 0.814 177.494 176.870 -0.315 0.000 1.291 215 L CA -0.529 54.151 54.840 -0.268 0.000 1.122 215 L CB -0.046 41.882 42.059 -0.218 0.000 1.461 215 L HN 0.351 nan 8.230 nan 0.000 0.470 216 W N -0.739 120.543 121.300 -0.030 0.000 2.576 216 W HA -0.015 4.645 4.660 0.001 0.000 0.270 216 W C 1.817 178.314 176.519 -0.037 0.000 1.255 216 W CA -0.146 57.171 57.345 -0.048 0.000 1.314 216 W CB -0.116 29.287 29.460 -0.096 0.000 1.101 216 W HN 0.311 nan 8.180 nan 0.000 0.595 217 D N 0.611 121.111 120.400 0.168 0.000 2.248 217 D HA -0.260 4.380 4.640 0.001 0.000 0.191 217 D C 0.856 177.195 176.300 0.064 0.000 1.013 217 D CA 1.849 55.903 54.000 0.090 0.000 0.883 217 D CB -0.651 40.179 40.800 0.052 0.000 0.915 217 D HN 0.417 nan 8.370 nan 0.000 0.448 218 N N -1.127 117.605 118.700 0.054 0.000 2.171 218 N HA 0.036 4.776 4.740 0.001 0.000 0.212 218 N C 1.018 176.582 175.510 0.090 0.000 1.184 218 N CA -0.149 52.933 53.050 0.053 0.000 0.888 218 N CB 0.774 39.278 38.487 0.027 0.000 1.038 218 N HN -0.062 nan 8.380 nan 0.000 0.517 219 E N 1.327 121.594 120.200 0.112 0.000 2.072 219 E HA -0.075 4.276 4.350 0.001 0.000 0.191 219 E C 1.634 178.345 176.600 0.185 0.000 0.985 219 E CA 0.732 57.241 56.400 0.180 0.000 0.801 219 E CB -0.056 29.767 29.700 0.206 0.000 0.750 219 E HN 0.211 nan 8.360 nan 0.000 0.452 220 L N 0.908 122.195 121.223 0.107 0.000 2.131 220 L HA -0.154 4.187 4.340 0.001 0.000 0.210 220 L C 2.274 179.143 176.870 -0.002 0.000 1.092 220 L CA 1.915 56.769 54.840 0.023 0.000 0.759 220 L CB -0.539 41.501 42.059 -0.033 0.000 0.903 220 L HN 0.277 nan 8.230 nan 0.000 0.435 221 Q N -2.125 117.700 119.800 0.042 0.000 2.083 221 Q HA -0.254 4.087 4.340 0.001 0.000 0.198 221 Q C 2.232 178.275 176.000 0.071 0.000 0.969 221 Q CA 1.455 57.279 55.803 0.035 0.000 0.838 221 Q CB -0.339 28.428 28.738 0.048 0.000 0.900 221 Q HN 0.604 nan 8.270 nan 0.000 0.436 222 Y N 0.566 120.870 120.300 0.006 0.000 2.181 222 Y HA -0.219 4.331 4.550 0.001 0.000 0.288 222 Y C 1.948 177.864 175.900 0.027 0.000 1.146 222 Y CA 1.393 59.507 58.100 0.024 0.000 1.164 222 Y CB -0.347 38.141 38.460 0.047 0.000 0.982 222 Y HN -0.055 nan 8.280 nan 0.000 0.515 223 V N 0.428 120.334 119.914 -0.013 0.000 2.295 223 V HA -0.295 3.825 4.120 0.001 0.000 0.246 223 V C 2.120 178.087 176.094 -0.212 0.000 1.049 223 V CA 2.278 64.494 62.300 -0.139 0.000 1.024 223 V CB -0.648 31.116 31.823 -0.099 0.000 0.648 223 V HN 0.358 nan 8.190 nan 0.000 0.447 224 D N -0.693 119.613 120.400 -0.157 0.000 2.149 224 D HA -0.208 4.432 4.640 0.001 0.000 0.198 224 D C 2.169 178.409 176.300 -0.100 0.000 0.990 224 D CA 1.410 55.341 54.000 -0.114 0.000 0.839 224 D CB -0.158 40.599 40.800 -0.072 0.000 0.948 224 D HN 0.543 nan 8.370 nan 0.000 0.460 225 Q N 0.275 120.003 119.800 -0.121 0.000 2.046 225 Q HA -0.100 4.240 4.340 0.001 0.000 0.200 225 Q C 2.435 178.339 176.000 -0.161 0.000 0.975 225 Q CA 0.724 56.457 55.803 -0.117 0.000 0.836 225 Q CB -0.132 28.545 28.738 -0.103 0.000 0.896 225 Q HN 0.290 nan 8.270 nan 0.000 0.428 226 L N 0.626 121.688 121.223 -0.269 0.000 2.093 226 L HA -0.166 4.175 4.340 0.001 0.000 0.208 226 L C 2.500 179.276 176.870 -0.158 0.000 1.085 226 L CA 0.636 55.339 54.840 -0.228 0.000 0.755 226 L CB -0.298 41.588 42.059 -0.288 0.000 0.904 226 L HN 0.321 nan 8.230 nan 0.000 0.435 227 L N -0.417 120.686 121.223 -0.200 0.000 2.201 227 L HA -0.208 4.133 4.340 0.001 0.000 0.212 227 L C 2.492 179.301 176.870 -0.102 0.000 1.105 227 L CA 1.168 55.886 54.840 -0.203 0.000 0.775 227 L CB -0.278 41.584 42.059 -0.327 0.000 0.913 227 L HN 0.258 nan 8.230 nan 0.000 0.440 228 K N -0.222 120.129 120.400 -0.081 0.000 2.167 228 K HA -0.119 4.201 4.320 0.001 0.000 0.203 228 K C 1.868 178.451 176.600 -0.029 0.000 1.052 228 K CA 0.877 57.137 56.287 -0.045 0.000 0.956 228 K CB 0.097 32.576 32.500 -0.036 0.000 0.735 228 K HN 0.338 nan 8.250 nan 0.000 0.451 229 E N 0.375 120.552 120.200 -0.038 0.000 2.150 229 E HA -0.134 4.216 4.350 0.001 0.000 0.193 229 E C -0.097 176.504 176.600 0.001 0.000 0.985 229 E CA 0.796 57.185 56.400 -0.018 0.000 0.814 229 E CB 0.217 29.902 29.700 -0.025 0.000 0.752 229 E HN 0.102 nan 8.360 nan 0.000 0.466 230 D N -0.719 119.681 120.400 0.001 0.000 2.362 230 D HA -0.033 4.607 4.640 0.001 0.000 0.228 230 D C -0.127 176.202 176.300 0.048 0.000 1.326 230 D CA -0.172 53.847 54.000 0.032 0.000 0.927 230 D CB 0.951 41.777 40.800 0.043 0.000 1.501 230 D HN -0.125 nan 8.370 nan 0.000 0.519 231 V N 4.458 124.416 119.914 0.074 0.000 3.241 231 V HA 0.006 4.126 4.120 0.001 0.000 0.269 231 V C 1.637 177.908 176.094 0.295 0.000 1.151 231 V CA 1.452 63.847 62.300 0.159 0.000 1.158 231 V CB -0.377 31.532 31.823 0.143 0.000 0.764 231 V HN 0.450 nan 8.190 nan 0.000 0.508 232 R N 0.188 120.798 120.500 0.183 0.000 2.334 232 R HA 0.132 4.472 4.340 0.001 0.000 0.216 232 R C 0.741 177.136 176.300 0.159 0.000 0.905 232 R CA -0.186 56.009 56.100 0.159 0.000 1.064 232 R CB -0.089 30.276 30.300 0.107 0.000 1.046 232 R HN 0.379 nan 8.270 nan 0.000 0.508 233 N N 1.795 120.591 118.700 0.159 0.000 2.400 233 N HA -0.074 4.667 4.740 0.001 0.000 0.267 233 N C 0.467 176.065 175.510 0.148 0.000 1.208 233 N CA 0.278 53.394 53.050 0.110 0.000 0.951 233 N CB 0.557 39.081 38.487 0.060 0.000 1.227 233 N HN 0.051 nan 8.380 nan 0.000 0.488 234 N N 1.849 120.611 118.700 0.102 0.000 2.272 234 N HA -0.114 4.626 4.740 0.001 0.000 0.185 234 N C 1.107 176.595 175.510 -0.036 0.000 1.014 234 N CA 1.313 54.412 53.050 0.081 0.000 0.870 234 N CB 0.247 38.743 38.487 0.015 0.000 0.975 234 N HN 0.369 nan 8.380 nan 0.000 0.433 235 S N -1.089 114.489 115.700 -0.203 0.000 2.383 235 S HA -0.050 4.420 4.470 0.001 0.000 0.227 235 S C 1.932 176.036 174.600 -0.825 0.000 1.026 235 S CA 0.870 58.702 58.200 -0.612 0.000 0.981 235 S CB -0.136 62.524 63.200 -0.901 0.000 0.818 235 S HN 0.182 nan 8.310 nan 0.000 0.472 236 V N -0.178 119.417 119.914 -0.531 0.000 2.453 236 V HA -0.107 4.013 4.120 0.001 0.000 0.247 236 V C 1.827 177.700 176.094 -0.369 0.000 1.048 236 V CA 1.189 63.200 62.300 -0.482 0.000 1.049 236 V CB -0.753 30.882 31.823 -0.314 0.000 0.672 236 V HN 0.561 nan 8.190 nan 0.000 0.457 237 W N 0.630 121.786 121.300 -0.239 0.000 2.363 237 W HA -0.152 4.509 4.660 0.001 0.000 0.296 237 W C 2.517 178.966 176.519 -0.117 0.000 1.212 237 W CA 1.726 58.941 57.345 -0.216 0.000 1.260 237 W CB -0.519 28.838 29.460 -0.172 0.000 1.131 237 W HN 0.302 nan 8.180 nan 0.000 0.530 238 N N 0.188 118.932 118.700 0.073 0.000 2.120 238 N HA -0.248 4.492 4.740 0.001 0.000 0.188 238 N C 1.733 177.311 175.510 0.114 0.000 1.024 238 N CA 1.753 54.851 53.050 0.080 0.000 0.852 238 N CB -0.369 38.075 38.487 -0.072 0.000 1.003 238 N HN 0.017 nan 8.380 nan 0.000 0.424 239 Q N 0.761 120.514 119.800 -0.079 0.000 2.135 239 Q HA -0.088 4.252 4.340 0.001 0.000 0.204 239 Q C 2.100 178.246 176.000 0.242 0.000 0.981 239 Q CA 1.465 57.320 55.803 0.087 0.000 0.856 239 Q CB -0.251 28.459 28.738 -0.047 0.000 0.902 239 Q HN 0.357 nan 8.270 nan 0.000 0.425 240 R N -1.032 119.516 120.500 0.079 0.000 2.083 240 R HA -0.211 4.130 4.340 0.001 0.000 0.237 240 R C 2.396 178.852 176.300 0.260 0.000 1.137 240 R CA 1.689 57.819 56.100 0.051 0.000 0.951 240 R CB -0.504 29.661 30.300 -0.226 0.000 0.851 240 R HN 0.511 nan 8.270 nan 0.000 0.434 241 H N -0.312 118.979 119.070 0.368 0.000 2.387 241 H HA -0.179 4.378 4.556 0.001 0.000 0.299 241 H C 1.819 177.378 175.328 0.385 0.000 1.090 241 H CA 1.833 58.195 56.048 0.523 0.000 1.332 241 H CB -0.226 29.839 29.762 0.505 0.000 1.386 241 H HN 0.254 nan 8.280 nan 0.000 0.516 242 F N 1.259 121.394 119.950 0.307 0.000 2.069 242 F HA -0.209 4.318 4.527 0.001 0.000 0.298 242 F C 2.383 178.314 175.800 0.218 0.000 1.113 242 F CA 1.617 59.778 58.000 0.268 0.000 1.214 242 F CB -0.896 38.263 39.000 0.265 0.000 0.978 242 F HN -0.039 nan 8.300 nan 0.000 0.474 243 V N 1.165 121.124 119.914 0.074 0.000 2.237 243 V HA -0.329 3.792 4.120 0.001 0.000 0.245 243 V C 2.548 178.483 176.094 -0.264 0.000 1.046 243 V CA 2.354 64.633 62.300 -0.035 0.000 1.007 243 V CB -0.726 31.178 31.823 0.135 0.000 0.638 243 V HN 0.405 nan 8.190 nan 0.000 0.445 244 I N 1.129 121.571 120.570 -0.213 0.000 2.163 244 I HA -0.245 3.925 4.170 0.001 0.000 0.243 244 I C 2.641 178.459 176.117 -0.498 0.000 1.085 244 I CA 1.986 63.049 61.300 -0.395 0.000 1.347 244 I CB -0.558 37.147 38.000 -0.492 0.000 1.044 244 I HN 0.498 nan 8.210 nan 0.000 0.408 245 S N 0.294 115.757 115.700 -0.395 0.000 2.474 245 S HA -0.091 4.380 4.470 0.001 0.000 0.235 245 S C 1.534 175.930 174.600 -0.340 0.000 0.997 245 S CA 0.898 58.923 58.200 -0.291 0.000 0.949 245 S CB -0.371 62.720 63.200 -0.181 0.000 0.766 245 S HN 0.436 nan 8.310 nan 0.000 0.517 246 N N 1.163 119.537 118.700 -0.542 0.000 2.280 246 N HA 0.119 4.859 4.740 0.001 0.000 0.192 246 N C 1.168 176.115 175.510 -0.938 0.000 1.109 246 N CA 1.106 53.682 53.050 -0.790 0.000 0.855 246 N CB 0.740 38.456 38.487 -1.285 0.000 0.974 246 N HN 0.825 nan 8.380 nan 0.000 0.482 247 T N -2.980 111.151 114.554 -0.705 0.000 3.257 247 T HA -0.008 4.343 4.350 0.001 0.000 0.176 247 T C 1.923 176.397 174.700 -0.377 0.000 0.892 247 T CA 0.887 62.643 62.100 -0.574 0.000 1.147 247 T CB -0.689 67.886 68.868 -0.487 0.000 1.840 247 T HN 0.007 nan 8.240 nan 0.000 0.375 248 T N -0.287 114.068 114.554 -0.332 0.000 2.904 248 T HA 0.405 4.755 4.350 0.001 0.000 0.267 248 T C 1.511 176.048 174.700 -0.272 0.000 1.059 248 T CA 1.079 63.019 62.100 -0.267 0.000 1.137 248 T CB -1.360 67.358 68.868 -0.250 0.000 0.879 248 T HN 1.748 nan 8.240 nan 0.000 0.467 249 G N 0.287 108.869 108.800 -0.363 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 -0.223 174.440 174.900 -0.395 0.000 1.344 249 G CA -0.139 44.782 45.100 -0.298 0.000 0.855 249 G HN 0.370 nan 8.290 nan 0.000 0.537 250 Y N 0.073 120.317 120.300 -0.093 0.000 2.467 250 Y HA 0.338 4.889 4.550 0.001 0.000 0.250 250 Y C 2.708 178.586 175.900 -0.037 0.000 1.155 250 Y CA 0.886 58.945 58.100 -0.068 0.000 1.249 250 Y CB 0.943 39.362 38.460 -0.068 0.000 1.146 250 Y HN 0.420 nan 8.280 nan 0.000 0.524 251 S N -0.503 115.238 115.700 0.068 0.000 2.453 251 S HA -0.123 4.348 4.470 0.001 0.000 0.231 251 S C 0.543 175.160 174.600 0.029 0.000 1.005 251 S CA 0.683 58.914 58.200 0.052 0.000 0.949 251 S CB -0.243 62.972 63.200 0.026 0.000 0.774 251 S HN 0.356 nan 8.310 nan 0.000 0.510 252 D N 1.629 122.025 120.400 -0.006 0.000 2.342 252 D HA 0.093 4.733 4.640 0.001 0.000 0.260 252 D C 1.001 177.307 176.300 0.011 0.000 1.278 252 D CA -0.039 53.953 54.000 -0.013 0.000 0.910 252 D CB 0.303 41.073 40.800 -0.050 0.000 1.079 252 D HN 0.075 nan 8.370 nan 0.000 0.496 253 R N 2.897 123.415 120.500 0.030 0.000 2.185 253 R HA -0.218 4.123 4.340 0.001 0.000 0.247 253 R C 1.827 178.148 176.300 0.035 0.000 1.159 253 R CA 1.492 57.622 56.100 0.049 0.000 0.988 253 R CB -0.104 30.229 30.300 0.056 0.000 0.871 253 R HN 0.517 nan 8.270 nan 0.000 0.458 254 A N 0.382 123.210 122.820 0.013 0.000 1.898 254 A HA -0.088 4.233 4.320 0.001 0.000 0.216 254 A C 2.313 179.897 177.584 -0.001 0.000 1.181 254 A CA 1.228 53.268 52.037 0.005 0.000 0.620 254 A CB -0.284 18.711 19.000 -0.008 0.000 0.819 254 A HN 0.115 nan 8.150 nan 0.000 0.442 255 V N -0.288 119.615 119.914 -0.019 0.000 2.323 255 V HA -0.194 3.927 4.120 0.001 0.000 0.244 255 V C 2.457 178.565 176.094 0.023 0.000 1.041 255 V CA 1.756 64.031 62.300 -0.041 0.000 1.025 255 V CB -0.855 30.894 31.823 -0.124 0.000 0.656 255 V HN 0.556 nan 8.190 nan 0.000 0.451 256 L N 0.545 121.806 121.223 0.063 0.000 2.013 256 L HA -0.227 4.114 4.340 0.001 0.000 0.212 256 L C 2.476 179.384 176.870 0.064 0.000 1.073 256 L CA 2.433 57.342 54.840 0.115 0.000 0.753 256 L CB -0.735 41.377 42.059 0.088 0.000 0.890 256 L HN 0.484 nan 8.230 nan 0.000 0.432 257 E N -0.681 119.545 120.200 0.044 0.000 2.077 257 E HA -0.296 4.054 4.350 0.001 0.000 0.193 257 E C 2.443 179.073 176.600 0.049 0.000 0.989 257 E CA 1.178 57.599 56.400 0.034 0.000 0.800 257 E CB -0.213 29.508 29.700 0.034 0.000 0.746 257 E HN 0.492 nan 8.360 nan 0.000 0.452 258 R N 0.298 120.829 120.500 0.051 0.000 2.091 258 R HA -0.168 4.172 4.340 0.001 0.000 0.238 258 R C 2.076 178.450 176.300 0.124 0.000 1.136 258 R CA 1.651 57.789 56.100 0.063 0.000 0.959 258 R CB -0.034 30.280 30.300 0.024 0.000 0.856 258 R HN 0.133 nan 8.270 nan 0.000 0.437 259 E N 0.166 120.455 120.200 0.147 0.000 2.047 259 E HA -0.123 4.227 4.350 0.001 0.000 0.191 259 E C 2.107 178.878 176.600 0.286 0.000 0.987 259 E CA 1.132 57.698 56.400 0.276 0.000 0.799 259 E CB -0.288 29.635 29.700 0.373 0.000 0.752 259 E HN 0.197 nan 8.360 nan 0.000 0.449 260 V N 1.343 121.337 119.914 0.133 0.000 2.343 260 V HA -0.257 3.863 4.120 0.001 0.000 0.247 260 V C 2.527 178.644 176.094 0.038 0.000 1.051 260 V CA 1.825 64.149 62.300 0.039 0.000 1.036 260 V CB -0.443 31.345 31.823 -0.059 0.000 0.654 260 V HN 0.192 nan 8.190 nan 0.000 0.451 261 Q N -0.567 119.270 119.800 0.062 0.000 2.079 261 Q HA -0.224 4.117 4.340 0.001 0.000 0.200 261 Q C 2.049 178.091 176.000 0.070 0.000 0.974 261 Q CA 2.016 57.842 55.803 0.038 0.000 0.840 261 Q CB -0.673 28.092 28.738 0.045 0.000 0.898 261 Q HN 0.727 nan 8.270 nan 0.000 0.430 262 Y N 0.211 120.529 120.300 0.030 0.000 2.165 262 Y HA -0.240 4.311 4.550 0.001 0.000 0.286 262 Y C 2.025 177.967 175.900 0.070 0.000 1.155 262 Y CA 2.320 60.444 58.100 0.041 0.000 1.164 262 Y CB -0.466 38.029 38.460 0.058 0.000 0.978 262 Y HN 0.149 nan 8.280 nan 0.000 0.513 263 T N 1.150 115.827 114.554 0.204 0.000 2.737 263 T HA -0.162 4.189 4.350 0.001 0.000 0.265 263 T C 2.023 176.623 174.700 -0.167 0.000 1.038 263 T CA 1.668 63.840 62.100 0.120 0.000 1.144 263 T CB -0.592 68.415 68.868 0.232 0.000 0.866 263 T HN 0.313 nan 8.240 nan 0.000 0.434 264 L N 0.891 121.998 121.223 -0.194 0.000 2.127 264 L HA -0.121 4.219 4.340 0.001 0.000 0.211 264 L C 2.859 179.582 176.870 -0.244 0.000 1.089 264 L CA 1.048 55.719 54.840 -0.282 0.000 0.757 264 L CB -0.492 41.433 42.059 -0.222 0.000 0.899 264 L HN 0.162 nan 8.230 nan 0.000 0.434 265 E N -0.391 119.690 120.200 -0.199 0.000 2.072 265 E HA -0.168 4.182 4.350 0.001 0.000 0.191 265 E C 2.265 178.746 176.600 -0.199 0.000 0.985 265 E CA 1.109 57.396 56.400 -0.189 0.000 0.801 265 E CB -0.162 29.426 29.700 -0.186 0.000 0.750 265 E HN 0.368 nan 8.360 nan 0.000 0.452 266 M N 0.099 119.554 119.600 -0.241 0.000 2.175 266 M HA -0.049 4.432 4.480 0.001 0.000 0.264 266 M C 2.432 178.663 176.300 -0.115 0.000 1.063 266 M CA 0.930 56.138 55.300 -0.154 0.000 1.119 266 M CB -0.786 31.789 32.600 -0.041 0.000 1.377 266 M HN 0.080 nan 8.290 nan 0.000 0.415 267 I N 0.020 120.458 120.570 -0.221 0.000 2.226 267 I HA -0.319 3.851 4.170 0.001 0.000 0.245 267 I C 2.283 178.351 176.117 -0.081 0.000 1.100 267 I CA 1.278 62.428 61.300 -0.249 0.000 1.374 267 I CB -0.363 37.298 38.000 -0.566 0.000 1.057 267 I HN 0.317 nan 8.210 nan 0.000 0.413 268 K N 0.321 120.631 120.400 -0.151 0.000 2.147 268 K HA -0.176 4.144 4.320 0.001 0.000 0.205 268 K C 1.972 178.643 176.600 0.117 0.000 1.049 268 K CA 1.205 57.420 56.287 -0.121 0.000 0.936 268 K CB -0.112 32.249 32.500 -0.232 0.000 0.722 268 K HN 0.119 nan 8.250 nan 0.000 0.446 269 L N -0.094 121.153 121.223 0.040 0.000 2.072 269 L HA -0.084 4.256 4.340 0.001 0.000 0.205 269 L C 0.609 177.536 176.870 0.094 0.000 1.079 269 L CA 1.266 56.142 54.840 0.060 0.000 0.752 269 L CB 0.191 42.257 42.059 0.012 0.000 0.906 269 L HN -0.139 nan 8.230 nan 0.000 0.436 270 V N 0.752 120.727 119.914 0.101 0.000 2.558 270 V HA 0.206 4.326 4.120 0.001 0.000 0.261 270 V C -1.574 174.631 176.094 0.184 0.000 0.958 270 V CA -0.791 61.590 62.300 0.136 0.000 0.852 270 V CB 1.329 33.220 31.823 0.114 0.000 1.067 270 V HN 0.042 nan 8.190 nan 0.000 0.468 271 P HA -0.173 nan 4.420 nan 0.000 0.218 271 P C 0.526 178.117 177.300 0.485 0.000 1.148 271 P CA 1.196 64.524 63.100 0.380 0.000 0.822 271 P CB 0.292 32.229 31.700 0.396 0.000 0.784 272 H N 0.330 119.584 119.070 0.306 0.000 2.788 272 H HA 0.397 4.954 4.556 0.001 0.000 0.254 272 H C -0.602 174.921 175.328 0.326 0.000 1.541 272 H CA -0.465 55.804 56.048 0.369 0.000 1.295 272 H CB -1.041 28.861 29.762 0.233 0.000 1.592 272 H HN -0.114 nan 8.280 nan 0.000 0.545 273 N N 2.699 121.476 118.700 0.129 0.000 2.621 273 N HA 0.009 4.750 4.740 0.001 0.000 0.271 273 N C 0.565 175.856 175.510 -0.366 0.000 1.181 273 N CA -0.407 52.594 53.050 -0.081 0.000 0.805 273 N CB 0.851 39.323 38.487 -0.026 0.000 1.351 273 N HN 0.657 nan 8.380 nan 0.000 0.539 274 E N 1.311 121.035 120.200 -0.793 0.000 2.097 274 E HA -0.176 4.174 4.350 0.001 0.000 0.196 274 E C 0.728 177.046 176.600 -0.469 0.000 1.000 274 E CA 1.431 57.249 56.400 -0.968 0.000 0.804 274 E CB 0.303 29.554 29.700 -0.748 0.000 0.740 274 E HN 0.605 nan 8.360 nan 0.000 0.454 275 S N 0.289 115.736 115.700 -0.421 0.000 2.353 275 S HA -0.233 4.238 4.470 0.001 0.000 0.222 275 S C 2.037 176.081 174.600 -0.927 0.000 1.035 275 S CA 1.232 59.116 58.200 -0.527 0.000 1.025 275 S CB -0.369 62.555 63.200 -0.461 0.000 0.902 275 S HN 0.502 nan 8.310 nan 0.000 0.440 276 A N 0.477 122.615 122.820 -1.137 0.000 1.883 276 A HA -0.147 4.174 4.320 0.001 0.000 0.217 276 A C 1.881 179.026 177.584 -0.731 0.000 1.186 276 A CA 1.543 52.760 52.037 -1.367 0.000 0.624 276 A CB -1.138 17.320 19.000 -0.903 0.000 0.822 276 A HN 0.681 nan 8.150 nan 0.000 0.444 277 W N 0.254 121.296 121.300 -0.428 0.000 2.363 277 W HA -0.117 4.544 4.660 0.001 0.000 0.296 277 W C 2.124 178.585 176.519 -0.097 0.000 1.212 277 W CA 1.137 58.362 57.345 -0.200 0.000 1.260 277 W CB -0.297 29.076 29.460 -0.145 0.000 1.131 277 W HN 0.324 nan 8.180 nan 0.000 0.530 278 N N -0.879 117.827 118.700 0.010 0.000 2.188 278 N HA -0.221 4.519 4.740 0.001 0.000 0.184 278 N C 1.375 176.893 175.510 0.013 0.000 1.018 278 N CA 1.371 54.426 53.050 0.009 0.000 0.858 278 N CB -1.057 37.394 38.487 -0.061 0.000 0.989 278 N HN 0.213 nan 8.380 nan 0.000 0.426 279 Y N 1.232 121.424 120.300 -0.180 0.000 2.133 279 Y HA -0.113 4.437 4.550 0.001 0.000 0.287 279 Y C 2.221 178.100 175.900 -0.035 0.000 1.134 279 Y CA 1.018 59.072 58.100 -0.077 0.000 1.133 279 Y CB -0.642 37.794 38.460 -0.040 0.000 0.987 279 Y HN -0.005 nan 8.280 nan 0.000 0.502 280 L N 1.268 122.479 121.223 -0.021 0.000 1.990 280 L HA -0.239 4.102 4.340 0.001 0.000 0.213 280 L C 2.447 179.366 176.870 0.083 0.000 1.072 280 L CA 2.501 57.309 54.840 -0.053 0.000 0.755 280 L CB -0.981 40.986 42.059 -0.153 0.000 0.889 280 L HN 0.300 nan 8.230 nan 0.000 0.432 281 K N -1.125 119.448 120.400 0.289 0.000 2.097 281 K HA -0.090 4.230 4.320 0.001 0.000 0.205 281 K C 1.983 178.558 176.600 -0.042 0.000 1.050 281 K CA 1.149 57.552 56.287 0.193 0.000 0.938 281 K CB -0.529 32.010 32.500 0.065 0.000 0.718 281 K HN 0.502 nan 8.250 nan 0.000 0.442 282 G N 2.111 110.851 108.800 -0.102 0.000 2.421 282 G HA2 -0.229 3.731 3.960 0.001 0.000 0.216 282 G HA3 -0.229 3.731 3.960 0.001 0.000 0.216 282 G C 1.459 176.206 174.900 -0.256 0.000 1.171 282 G CA 1.101 46.093 45.100 -0.181 0.000 0.775 282 G HN 0.525 nan 8.290 nan 0.000 0.543 283 I N -2.211 118.119 120.570 -0.400 0.000 3.291 283 I HA 0.282 4.453 4.170 0.001 0.000 0.279 283 I C 1.806 177.743 176.117 -0.300 0.000 1.294 283 I CA 0.675 61.664 61.300 -0.518 0.000 1.428 283 I CB -0.036 37.451 38.000 -0.855 0.000 1.070 283 I HN 0.109 nan 8.210 nan 0.000 0.478 284 L N 0.529 121.641 121.223 -0.186 0.000 2.685 284 L HA 0.086 4.427 4.340 0.001 0.000 0.235 284 L C 2.624 179.487 176.870 -0.011 0.000 1.070 284 L CA 0.309 55.084 54.840 -0.108 0.000 0.888 284 L CB -0.266 41.718 42.059 -0.125 0.000 1.203 284 L HN 0.226 nan 8.230 nan 0.000 0.499 285 Q N 0.225 119.995 119.800 -0.050 0.000 2.197 285 Q HA -0.251 4.089 4.340 0.001 0.000 0.207 285 Q C 0.857 176.852 176.000 -0.008 0.000 0.984 285 Q CA 2.084 57.860 55.803 -0.045 0.000 0.869 285 Q CB -0.305 28.386 28.738 -0.079 0.000 0.906 285 Q HN 0.359 nan 8.270 nan 0.000 0.426 286 D N 0.565 120.961 120.400 -0.005 0.000 2.289 286 D HA -0.046 4.594 4.640 0.001 0.000 0.207 286 D C 1.737 178.062 176.300 0.042 0.000 0.966 286 D CA 0.683 54.691 54.000 0.013 0.000 0.868 286 D CB 0.049 40.853 40.800 0.006 0.000 0.943 286 D HN 0.428 nan 8.370 nan 0.000 0.514 287 R N 0.370 120.918 120.500 0.080 0.000 2.276 287 R HA 0.246 4.587 4.340 0.001 0.000 0.196 287 R C 0.697 177.072 176.300 0.125 0.000 0.961 287 R CA 0.533 56.706 56.100 0.122 0.000 1.024 287 R CB -0.053 30.373 30.300 0.209 0.000 0.940 287 R HN -0.010 nan 8.270 nan 0.000 0.480 288 G N 1.832 110.708 108.800 0.126 0.000 3.224 288 G HA2 -0.134 3.827 3.960 0.001 0.000 0.684 288 G HA3 -0.134 3.827 3.960 0.001 0.000 0.684 288 G C 0.262 175.263 174.900 0.168 0.000 1.180 288 G CA -0.477 44.678 45.100 0.091 0.000 1.099 288 G HN 0.122 nan 8.290 nan 0.000 0.476 289 L N 1.396 122.696 121.223 0.128 0.000 2.129 289 L HA -0.170 4.171 4.340 0.001 0.000 0.212 289 L C 3.036 180.014 176.870 0.181 0.000 1.087 289 L CA 2.278 57.224 54.840 0.177 0.000 0.757 289 L CB -0.430 41.636 42.059 0.011 0.000 0.896 289 L HN 0.863 nan 8.230 nan 0.000 0.434 290 S N -0.798 114.948 115.700 0.077 0.000 2.515 290 S HA -0.096 4.375 4.470 0.001 0.000 0.231 290 S C 1.820 176.410 174.600 -0.016 0.000 0.987 290 S CA 0.252 58.477 58.200 0.041 0.000 0.936 290 S CB -0.259 62.953 63.200 0.020 0.000 0.766 290 S HN 0.395 nan 8.310 nan 0.000 0.528 291 R N -0.154 120.282 120.500 -0.108 0.000 2.323 291 R HA 0.144 4.484 4.340 0.001 0.000 0.198 291 R C -0.531 175.412 176.300 -0.595 0.000 0.988 291 R CA 0.424 56.311 56.100 -0.355 0.000 1.041 291 R CB -0.057 29.954 30.300 -0.482 0.000 0.926 291 R HN 0.519 nan 8.270 nan 0.000 0.476 292 Y N 0.400 120.720 120.300 0.033 0.000 2.836 292 Y HA 0.227 4.778 4.550 0.001 0.000 0.359 292 Y C -1.525 174.395 175.900 0.033 0.000 1.060 292 Y CA -2.740 55.381 58.100 0.034 0.000 1.161 292 Y CB 0.758 39.245 38.460 0.045 0.000 1.225 292 Y HN -0.029 nan 8.280 nan 0.000 0.621 293 P HA -0.251 nan 4.420 nan 0.000 0.218 293 P C 0.711 178.056 177.300 0.075 0.000 1.154 293 P CA 1.698 64.838 63.100 0.066 0.000 0.872 293 P CB 0.592 32.312 31.700 0.032 0.000 0.790 294 N N -0.519 118.230 118.700 0.083 0.000 2.309 294 N HA -0.085 4.655 4.740 0.001 0.000 0.182 294 N C 1.777 177.321 175.510 0.056 0.000 1.018 294 N CA 0.432 53.519 53.050 0.062 0.000 0.876 294 N CB -1.075 37.447 38.487 0.058 0.000 0.972 294 N HN 0.127 nan 8.380 nan 0.000 0.434 295 L N 0.568 121.843 121.223 0.086 0.000 2.056 295 L HA -0.006 4.334 4.340 0.001 0.000 0.207 295 L C 1.933 178.826 176.870 0.038 0.000 1.078 295 L CA 1.115 55.984 54.840 0.048 0.000 0.749 295 L CB -0.836 41.274 42.059 0.085 0.000 0.901 295 L HN 0.086 nan 8.230 nan 0.000 0.433 296 L N 0.091 121.354 121.223 0.068 0.000 2.012 296 L HA -0.234 4.106 4.340 0.001 0.000 0.210 296 L C 2.227 179.116 176.870 0.030 0.000 1.073 296 L CA 1.916 56.780 54.840 0.041 0.000 0.748 296 L CB -1.203 40.880 42.059 0.040 0.000 0.891 296 L HN 0.419 nan 8.230 nan 0.000 0.431 297 N N -0.678 118.044 118.700 0.037 0.000 2.142 297 N HA -0.174 4.566 4.740 0.001 0.000 0.186 297 N C 1.798 177.320 175.510 0.021 0.000 1.023 297 N CA 1.407 54.477 53.050 0.033 0.000 0.852 297 N CB -0.209 38.298 38.487 0.034 0.000 0.998 297 N HN 0.593 nan 8.380 nan 0.000 0.424 298 Q N 0.672 120.477 119.800 0.009 0.000 2.124 298 Q HA -0.021 4.320 4.340 0.001 0.000 0.202 298 Q C 2.221 178.215 176.000 -0.011 0.000 0.977 298 Q CA 0.837 56.634 55.803 -0.010 0.000 0.850 298 Q CB -0.040 28.679 28.738 -0.032 0.000 0.901 298 Q HN 0.379 nan 8.270 nan 0.000 0.429 299 L N 0.105 121.325 121.223 -0.006 0.000 2.072 299 L HA -0.159 4.181 4.340 0.001 0.000 0.205 299 L C 2.231 179.124 176.870 0.038 0.000 1.079 299 L CA 0.726 55.578 54.840 0.020 0.000 0.752 299 L CB -0.320 41.748 42.059 0.016 0.000 0.906 299 L HN 0.264 nan 8.230 nan 0.000 0.436 300 L N -0.382 120.860 121.223 0.031 0.000 2.191 300 L HA -0.219 4.121 4.340 0.001 0.000 0.212 300 L C 1.970 178.865 176.870 0.041 0.000 1.103 300 L CA 0.891 55.755 54.840 0.040 0.000 0.769 300 L CB -0.475 41.613 42.059 0.048 0.000 0.908 300 L HN 0.314 nan 8.230 nan 0.000 0.438 301 D N -0.266 120.156 120.400 0.036 0.000 2.213 301 D HA -0.055 4.585 4.640 0.001 0.000 0.205 301 D C 2.373 178.708 176.300 0.058 0.000 0.961 301 D CA 0.832 54.856 54.000 0.039 0.000 0.853 301 D CB 0.167 40.983 40.800 0.026 0.000 0.967 301 D HN 0.296 nan 8.370 nan 0.000 0.496 302 L N 0.615 121.875 121.223 0.062 0.000 2.156 302 L HA -0.137 4.204 4.340 0.001 0.000 0.208 302 L C 2.585 179.544 176.870 0.149 0.000 1.095 302 L CA 0.654 55.560 54.840 0.110 0.000 0.770 302 L CB -0.297 41.806 42.059 0.074 0.000 0.914 302 L HN 0.007 nan 8.230 nan 0.000 0.439 303 Q N 0.523 120.381 119.800 0.097 0.000 2.103 303 Q HA -0.261 4.079 4.340 0.001 0.000 0.213 303 Q C -0.470 175.567 176.000 0.062 0.000 1.008 303 Q CA 2.653 58.497 55.803 0.068 0.000 0.879 303 Q CB -0.855 27.906 28.738 0.037 0.000 0.946 303 Q HN 0.285 nan 8.270 nan 0.000 0.413 304 P HA -0.192 nan 4.420 nan 0.000 0.214 304 P C 1.317 178.638 177.300 0.035 0.000 1.163 304 P CA 2.436 65.560 63.100 0.040 0.000 0.889 304 P CB -0.092 31.632 31.700 0.040 0.000 0.790 305 S N -2.562 113.176 115.700 0.063 0.000 2.444 305 S HA -0.027 4.444 4.470 0.001 0.000 0.223 305 S C 1.213 175.771 174.600 -0.071 0.000 1.054 305 S CA 0.335 58.526 58.200 -0.014 0.000 0.947 305 S CB -1.314 61.864 63.200 -0.037 0.000 0.850 305 S HN 0.178 nan 8.310 nan 0.000 0.527 306 H N 1.925 121.030 119.070 0.058 0.000 2.704 306 H HA 0.577 5.134 4.556 0.001 0.000 0.315 306 H C 0.320 175.715 175.328 0.112 0.000 1.117 306 H CA -0.115 55.990 56.048 0.094 0.000 1.129 306 H CB -0.318 29.512 29.762 0.114 0.000 1.439 306 H HN 0.324 nan 8.280 nan 0.000 0.528 307 S N 1.239 117.019 115.700 0.134 0.000 2.593 307 S HA 0.464 4.934 4.470 0.001 0.000 0.269 307 S C 0.292 174.927 174.600 0.058 0.000 1.334 307 S CA 0.073 58.314 58.200 0.069 0.000 1.015 307 S CB 0.353 63.560 63.200 0.011 0.000 0.912 307 S HN 0.621 nan 8.310 nan 0.000 0.541 308 S N 2.006 117.683 115.700 -0.037 0.000 2.633 308 S HA 0.426 4.897 4.470 0.001 0.000 0.271 308 S C -2.720 171.715 174.600 -0.276 0.000 1.112 308 S CA -0.859 57.297 58.200 -0.073 0.000 0.828 308 S CB 1.189 64.415 63.200 0.044 0.000 1.086 308 S HN 0.464 nan 8.310 nan 0.000 0.461 309 P HA -0.070 nan 4.420 nan 0.000 0.220 309 P C 1.005 178.012 177.300 -0.489 0.000 1.148 309 P CA 1.188 64.030 63.100 -0.429 0.000 0.803 309 P CB -0.299 31.162 31.700 -0.399 0.000 0.782 310 Y N -0.223 119.819 120.300 -0.431 0.000 2.242 310 Y HA -0.098 4.453 4.550 0.001 0.000 0.291 310 Y C 2.806 178.069 175.900 -1.061 0.000 1.137 310 Y CA 0.243 57.926 58.100 -0.694 0.000 1.181 310 Y CB -0.929 36.942 38.460 -0.982 0.000 0.989 310 Y HN -0.130 nan 8.280 nan 0.000 0.527 311 L N -0.175 120.395 121.223 -1.089 0.000 2.027 311 L HA -0.200 4.141 4.340 0.001 0.000 0.206 311 L C 2.078 178.716 176.870 -0.387 0.000 1.074 311 L CA 1.096 55.341 54.840 -0.992 0.000 0.745 311 L CB -0.311 41.443 42.059 -0.508 0.000 0.898 311 L HN 0.182 nan 8.230 nan 0.000 0.433 312 I N 0.660 121.040 120.570 -0.317 0.000 2.208 312 I HA -0.268 3.902 4.170 0.001 0.000 0.245 312 I C 2.855 178.830 176.117 -0.237 0.000 1.097 312 I CA 1.545 62.700 61.300 -0.240 0.000 1.363 312 I CB -1.914 35.913 38.000 -0.287 0.000 1.051 312 I HN 0.341 nan 8.210 nan 0.000 0.413 313 A N 0.333 123.000 122.820 -0.255 0.000 1.933 313 A HA -0.226 4.094 4.320 0.001 0.000 0.218 313 A C 2.325 179.897 177.584 -0.020 0.000 1.175 313 A CA 1.146 53.098 52.037 -0.141 0.000 0.628 313 A CB -1.027 18.010 19.000 0.062 0.000 0.814 313 A HN 0.365 nan 8.150 nan 0.000 0.444 314 F N 0.322 120.187 119.950 -0.141 0.000 2.171 314 F HA -0.119 4.409 4.527 0.001 0.000 0.300 314 F C 1.962 177.701 175.800 -0.102 0.000 1.090 314 F CA 1.484 59.454 58.000 -0.049 0.000 1.293 314 F CB -0.081 38.941 39.000 0.038 0.000 1.013 314 F HN 0.140 nan 8.300 nan 0.000 0.486 315 L N -0.875 120.391 121.223 0.071 0.000 2.017 315 L HA -0.245 4.095 4.340 0.001 0.000 0.208 315 L C 2.355 179.068 176.870 -0.261 0.000 1.073 315 L CA 1.064 55.808 54.840 -0.160 0.000 0.745 315 L CB -0.957 41.013 42.059 -0.149 0.000 0.894 315 L HN -0.045 nan 8.230 nan 0.000 0.432 316 V N -0.119 119.746 119.914 -0.082 0.000 2.324 316 V HA -0.340 3.780 4.120 0.001 0.000 0.250 316 V C 2.122 178.218 176.094 0.004 0.000 1.060 316 V CA 2.052 64.369 62.300 0.029 0.000 1.042 316 V CB -0.589 31.232 31.823 -0.004 0.000 0.650 316 V HN 0.465 nan 8.190 nan 0.000 0.450 317 D N -0.309 120.049 120.400 -0.070 0.000 2.178 317 D HA -0.081 4.560 4.640 0.001 0.000 0.202 317 D C 2.085 178.302 176.300 -0.139 0.000 0.974 317 D CA 1.165 55.097 54.000 -0.114 0.000 0.841 317 D CB -0.096 40.566 40.800 -0.231 0.000 0.953 317 D HN 0.417 nan 8.370 nan 0.000 0.478 318 I N -0.010 120.450 120.570 -0.184 0.000 2.163 318 I HA -0.288 3.883 4.170 0.001 0.000 0.240 318 I C 2.229 178.302 176.117 -0.073 0.000 1.081 318 I CA 1.001 62.218 61.300 -0.138 0.000 1.353 318 I CB -0.408 37.495 38.000 -0.161 0.000 1.054 318 I HN 0.040 nan 8.210 nan 0.000 0.407 319 Y N 0.806 121.097 120.300 -0.014 0.000 2.151 319 Y HA -0.338 4.213 4.550 0.001 0.000 0.284 319 Y C 2.726 178.577 175.900 -0.082 0.000 1.166 319 Y CA 1.474 59.548 58.100 -0.044 0.000 1.163 319 Y CB -0.270 38.161 38.460 -0.048 0.000 0.974 319 Y HN 0.255 nan 8.280 nan 0.000 0.511 320 E N 0.519 120.765 120.200 0.077 0.000 2.110 320 E HA -0.263 4.088 4.350 0.001 0.000 0.193 320 E C 1.604 178.189 176.600 -0.024 0.000 0.988 320 E CA 1.475 57.870 56.400 -0.009 0.000 0.804 320 E CB -0.122 29.585 29.700 0.012 0.000 0.745 320 E HN 0.377 nan 8.360 nan 0.000 0.458 321 D N -0.425 119.971 120.400 -0.007 0.000 2.178 321 D HA -0.140 4.501 4.640 0.001 0.000 0.202 321 D C 1.947 178.247 176.300 -0.000 0.000 0.974 321 D CA 1.136 55.134 54.000 -0.003 0.000 0.841 321 D CB 0.075 40.873 40.800 -0.004 0.000 0.953 321 D HN 0.238 nan 8.370 nan 0.000 0.478 322 M N -0.484 119.123 119.600 0.012 0.000 2.067 322 M HA -0.114 4.367 4.480 0.001 0.000 0.260 322 M C 2.300 178.580 176.300 -0.032 0.000 1.069 322 M CA 1.060 56.368 55.300 0.013 0.000 1.117 322 M CB -0.366 32.272 32.600 0.063 0.000 1.334 322 M HN 0.082 nan 8.290 nan 0.000 0.407 323 L N -0.227 120.932 121.223 -0.107 0.000 2.129 323 L HA -0.231 4.110 4.340 0.001 0.000 0.212 323 L C 2.371 179.180 176.870 -0.101 0.000 1.087 323 L CA 1.128 55.822 54.840 -0.244 0.000 0.757 323 L CB -0.704 40.927 42.059 -0.713 0.000 0.896 323 L HN 0.301 nan 8.230 nan 0.000 0.434 324 E N 0.567 120.748 120.200 -0.031 0.000 2.110 324 E HA -0.141 4.210 4.350 0.001 0.000 0.193 324 E C 1.019 177.647 176.600 0.046 0.000 0.988 324 E CA 0.924 57.361 56.400 0.063 0.000 0.804 324 E CB 0.078 29.805 29.700 0.044 0.000 0.745 324 E HN 0.380 nan 8.360 nan 0.000 0.458 325 N N 1.481 120.192 118.700 0.019 0.000 2.451 325 N HA -0.003 4.738 4.740 0.001 0.000 0.264 325 N C -0.779 174.738 175.510 0.012 0.000 1.167 325 N CA 0.051 53.110 53.050 0.014 0.000 0.898 325 N CB 0.799 39.289 38.487 0.004 0.000 1.176 325 N HN 0.036 nan 8.380 nan 0.000 0.507 326 Q N -0.653 119.160 119.800 0.022 0.000 2.426 326 Q HA -0.193 4.147 4.340 0.001 0.000 0.359 326 Q C 0.733 176.737 176.000 0.007 0.000 1.381 326 Q CA 0.482 56.297 55.803 0.020 0.000 1.060 326 Q CB -2.799 25.952 28.738 0.022 0.000 1.253 326 Q HN 0.671 nan 8.270 nan 0.000 0.363 327 C N -1.771 117.528 119.300 -0.001 0.000 2.713 327 C HA 0.463 4.923 4.460 0.001 0.000 0.330 327 C C 0.683 175.671 174.990 -0.004 0.000 1.416 327 C CA -0.868 58.149 59.018 -0.002 0.000 2.351 327 C CB 0.560 28.300 27.740 0.000 0.000 2.388 327 C HN 0.468 nan 8.230 nan 0.000 0.729 328 D N 1.717 122.115 120.400 -0.003 0.000 2.264 328 D HA 0.280 4.920 4.640 0.001 0.000 0.250 328 D C 0.061 176.354 176.300 -0.012 0.000 1.113 328 D CA 0.629 54.626 54.000 -0.005 0.000 0.871 328 D CB 0.274 41.073 40.800 -0.002 0.000 1.167 328 D HN 0.668 nan 8.370 nan 0.000 0.447 329 N N 1.857 120.548 118.700 -0.016 0.000 2.920 329 N HA -0.179 4.561 4.740 0.001 0.000 0.247 329 N C 1.063 176.550 175.510 -0.038 0.000 1.123 329 N CA 0.347 53.382 53.050 -0.026 0.000 0.711 329 N CB -0.873 37.596 38.487 -0.030 0.000 1.065 329 N HN 0.541 nan 8.380 nan 0.000 0.554 330 K N 1.027 121.410 120.400 -0.028 0.000 2.049 330 K HA -0.269 4.052 4.320 0.001 0.000 0.219 330 K C 1.576 178.147 176.600 -0.047 0.000 1.056 330 K CA 2.320 58.587 56.287 -0.034 0.000 0.946 330 K CB -0.038 32.460 32.500 -0.003 0.000 0.723 330 K HN 0.206 nan 8.250 nan 0.000 0.453 331 E N 0.570 120.750 120.200 -0.033 0.000 2.204 331 E HA -0.176 4.175 4.350 0.001 0.000 0.195 331 E C 1.520 178.081 176.600 -0.065 0.000 0.990 331 E CA 1.533 57.910 56.400 -0.038 0.000 0.821 331 E CB -0.182 29.503 29.700 -0.025 0.000 0.750 331 E HN 0.364 nan 8.360 nan 0.000 0.477 332 D N -0.606 119.750 120.400 -0.073 0.000 2.123 332 D HA -0.104 4.536 4.640 0.001 0.000 0.200 332 D C 1.750 177.952 176.300 -0.163 0.000 0.976 332 D CA 0.686 54.628 54.000 -0.097 0.000 0.831 332 D CB 0.001 40.754 40.800 -0.077 0.000 0.974 332 D HN 0.128 nan 8.370 nan 0.000 0.469 333 I N 0.786 121.252 120.570 -0.174 0.000 2.226 333 I HA -0.181 3.990 4.170 0.001 0.000 0.245 333 I C 2.453 178.384 176.117 -0.310 0.000 1.100 333 I CA 0.583 61.712 61.300 -0.285 0.000 1.374 333 I CB -1.108 36.792 38.000 -0.167 0.000 1.057 333 I HN 0.178 nan 8.210 nan 0.000 0.413 334 L N 1.594 122.705 121.223 -0.188 0.000 2.042 334 L HA -0.194 4.146 4.340 0.001 0.000 0.210 334 L C 2.103 178.889 176.870 -0.140 0.000 1.076 334 L CA 1.900 56.655 54.840 -0.142 0.000 0.749 334 L CB -0.901 41.113 42.059 -0.075 0.000 0.893 334 L HN 0.211 nan 8.230 nan 0.000 0.432 335 N N 0.056 118.672 118.700 -0.141 0.000 2.188 335 N HA -0.172 4.569 4.740 0.001 0.000 0.184 335 N C 1.751 177.162 175.510 -0.166 0.000 1.018 335 N CA 1.382 54.358 53.050 -0.122 0.000 0.858 335 N CB -0.185 38.243 38.487 -0.099 0.000 0.989 335 N HN 0.487 nan 8.380 nan 0.000 0.426 336 K N 0.806 121.035 120.400 -0.284 0.000 2.097 336 K HA 0.019 4.340 4.320 0.001 0.000 0.206 336 K C 2.074 178.500 176.600 -0.289 0.000 1.049 336 K CA 1.108 57.166 56.287 -0.381 0.000 0.933 336 K CB -0.043 31.978 32.500 -0.799 0.000 0.717 336 K HN 0.113 nan 8.250 nan 0.000 0.442 337 A N 1.513 124.173 122.820 -0.268 0.000 1.855 337 A HA -0.114 4.207 4.320 0.001 0.000 0.215 337 A C 2.123 179.687 177.584 -0.033 0.000 1.191 337 A CA 1.151 53.168 52.037 -0.034 0.000 0.613 337 A CB -0.709 18.285 19.000 -0.009 0.000 0.829 337 A HN 0.140 nan 8.150 nan 0.000 0.442 338 L N -0.676 120.512 121.223 -0.058 0.000 2.079 338 L HA -0.234 4.107 4.340 0.001 0.000 0.210 338 L C 2.650 179.493 176.870 -0.046 0.000 1.081 338 L CA 1.844 56.660 54.840 -0.041 0.000 0.752 338 L CB -0.599 41.435 42.059 -0.041 0.000 0.896 338 L HN 0.576 nan 8.230 nan 0.000 0.433 339 E N 0.564 120.728 120.200 -0.060 0.000 2.077 339 E HA -0.222 4.128 4.350 0.001 0.000 0.193 339 E C 2.359 178.923 176.600 -0.060 0.000 0.989 339 E CA 1.102 57.469 56.400 -0.055 0.000 0.800 339 E CB 0.018 29.682 29.700 -0.060 0.000 0.746 339 E HN 0.476 nan 8.360 nan 0.000 0.452 340 L N -0.019 121.168 121.223 -0.059 0.000 2.072 340 L HA -0.195 4.145 4.340 0.001 0.000 0.205 340 L C 2.764 179.525 176.870 -0.181 0.000 1.079 340 L CA 0.649 55.429 54.840 -0.100 0.000 0.752 340 L CB -0.353 41.673 42.059 -0.056 0.000 0.906 340 L HN 0.352 nan 8.230 nan 0.000 0.436 341 C N 0.105 119.325 119.300 -0.133 0.000 2.413 341 C HA -0.226 4.235 4.460 0.001 0.000 0.277 341 C C 2.800 177.741 174.990 -0.082 0.000 1.228 341 C CA 1.416 60.364 59.018 -0.117 0.000 1.731 341 C CB -0.687 27.062 27.740 0.016 0.000 2.042 341 C HN 0.574 nan 8.230 nan 0.000 0.468 342 E N 0.657 120.828 120.200 -0.047 0.000 2.118 342 E HA -0.178 4.172 4.350 0.001 0.000 0.195 342 E C 1.839 178.407 176.600 -0.053 0.000 0.992 342 E CA 1.351 57.735 56.400 -0.026 0.000 0.804 342 E CB -0.215 29.472 29.700 -0.021 0.000 0.741 342 E HN 0.643 nan 8.360 nan 0.000 0.458 343 I N 0.422 120.937 120.570 -0.092 0.000 2.226 343 I HA -0.270 3.901 4.170 0.001 0.000 0.245 343 I C 2.327 178.361 176.117 -0.138 0.000 1.100 343 I CA 0.820 62.059 61.300 -0.102 0.000 1.374 343 I CB -0.247 37.686 38.000 -0.111 0.000 1.057 343 I HN 0.208 nan 8.210 nan 0.000 0.413 344 L N 0.595 121.668 121.223 -0.250 0.000 2.017 344 L HA -0.207 4.133 4.340 0.001 0.000 0.208 344 L C 2.863 179.672 176.870 -0.101 0.000 1.073 344 L CA 1.551 56.175 54.840 -0.360 0.000 0.745 344 L CB -0.683 40.767 42.059 -1.016 0.000 0.894 344 L HN 0.236 nan 8.230 nan 0.000 0.432 345 A N -0.517 122.308 122.820 0.009 0.000 1.933 345 A HA -0.233 4.088 4.320 0.001 0.000 0.218 345 A C 2.387 180.017 177.584 0.077 0.000 1.175 345 A CA 1.873 53.999 52.037 0.149 0.000 0.628 345 A CB -0.339 18.761 19.000 0.166 0.000 0.814 345 A HN 0.323 nan 8.150 nan 0.000 0.444 346 K N -1.730 118.685 120.400 0.025 0.000 2.211 346 K HA -0.015 4.305 4.320 0.001 0.000 0.201 346 K C 1.230 177.830 176.600 0.000 0.000 1.052 346 K CA 1.144 57.439 56.287 0.013 0.000 0.973 346 K CB 0.169 32.669 32.500 -0.001 0.000 0.766 346 K HN 0.405 nan 8.250 nan 0.000 0.466 347 E N -0.829 119.359 120.200 -0.020 0.000 2.717 347 E HA 0.042 4.393 4.350 0.001 0.000 0.204 347 E C 1.531 178.108 176.600 -0.039 0.000 0.911 347 E CA 0.124 56.507 56.400 -0.028 0.000 1.370 347 E CB 0.340 30.018 29.700 -0.037 0.000 1.315 347 E HN 0.010 nan 8.360 nan 0.000 0.643 348 K N 0.921 121.280 120.400 -0.068 0.000 2.243 348 K HA 0.022 4.343 4.320 0.001 0.000 0.201 348 K C 0.368 176.927 176.600 -0.068 0.000 1.051 348 K CA 0.802 57.035 56.287 -0.091 0.000 0.970 348 K CB 0.328 32.738 32.500 -0.150 0.000 0.755 348 K HN -0.022 nan 8.250 nan 0.000 0.465 349 D N 0.344 120.735 120.400 -0.014 0.000 2.997 349 D HA 0.023 4.664 4.640 0.001 0.000 0.362 349 D C 0.732 177.136 176.300 0.172 0.000 1.298 349 D CA 0.068 54.125 54.000 0.095 0.000 0.756 349 D CB 0.236 41.166 40.800 0.217 0.000 1.216 349 D HN 0.064 nan 8.370 nan 0.000 0.496 350 T N -1.588 113.023 114.554 0.095 0.000 2.760 350 T HA -0.238 4.113 4.350 0.001 0.000 0.269 350 T C 2.049 176.813 174.700 0.106 0.000 1.047 350 T CA 0.754 62.912 62.100 0.097 0.000 1.139 350 T CB -0.301 68.598 68.868 0.051 0.000 0.855 350 T HN 0.420 nan 8.240 nan 0.000 0.471 351 I N 0.258 120.884 120.570 0.092 0.000 2.567 351 I HA -0.027 4.143 4.170 0.001 0.000 0.257 351 I C 2.307 178.470 176.117 0.077 0.000 1.184 351 I CA 1.036 62.378 61.300 0.069 0.000 1.451 351 I CB -0.027 38.004 38.000 0.051 0.000 1.089 351 I HN 0.140 nan 8.210 nan 0.000 0.441 352 R N 0.131 120.713 120.500 0.137 0.000 2.507 352 R HA 0.038 4.379 4.340 0.001 0.000 0.298 352 R C 1.748 178.171 176.300 0.205 0.000 0.999 352 R CA -0.155 56.011 56.100 0.110 0.000 1.082 352 R CB 0.205 30.522 30.300 0.028 0.000 1.246 352 R HN 0.230 nan 8.270 nan 0.000 0.553 353 K N 1.436 121.965 120.400 0.215 0.000 2.049 353 K HA -0.262 4.058 4.320 0.001 0.000 0.219 353 K C 1.180 177.885 176.600 0.176 0.000 1.056 353 K CA 1.927 58.339 56.287 0.208 0.000 0.946 353 K CB 0.166 32.741 32.500 0.125 0.000 0.723 353 K HN 0.058 nan 8.250 nan 0.000 0.453 354 E N -0.341 119.929 120.200 0.118 0.000 2.110 354 E HA -0.212 4.139 4.350 0.001 0.000 0.193 354 E C 1.913 178.581 176.600 0.114 0.000 0.988 354 E CA 1.172 57.629 56.400 0.095 0.000 0.804 354 E CB -0.449 29.282 29.700 0.052 0.000 0.745 354 E HN 0.515 nan 8.360 nan 0.000 0.458 355 Y N 0.002 120.276 120.300 -0.042 0.000 2.114 355 Y HA -0.230 4.321 4.550 0.001 0.000 0.284 355 Y C 2.057 177.932 175.900 -0.041 0.000 1.143 355 Y CA 1.695 59.729 58.100 -0.111 0.000 1.135 355 Y CB -0.720 37.526 38.460 -0.357 0.000 0.980 355 Y HN 0.007 nan 8.280 nan 0.000 0.499 356 W N 0.286 121.590 121.300 0.006 0.000 2.363 356 W HA -0.133 4.528 4.660 0.001 0.000 0.296 356 W C 2.592 179.045 176.519 -0.110 0.000 1.212 356 W CA 1.135 58.412 57.345 -0.113 0.000 1.260 356 W CB -0.238 29.230 29.460 0.013 0.000 1.131 356 W HN -0.099 nan 8.180 nan 0.000 0.530 357 R N -0.763 119.841 120.500 0.172 0.000 2.092 357 R HA -0.201 4.139 4.340 0.001 0.000 0.231 357 R C 2.125 178.460 176.300 0.058 0.000 1.119 357 R CA 1.795 57.957 56.100 0.103 0.000 0.970 357 R CB -0.900 29.458 30.300 0.097 0.000 0.864 357 R HN 0.318 nan 8.270 nan 0.000 0.440 358 Y N 0.718 120.961 120.300 -0.094 0.000 2.181 358 Y HA -0.190 4.360 4.550 0.001 0.000 0.288 358 Y C 1.719 177.522 175.900 -0.163 0.000 1.146 358 Y CA 1.284 59.307 58.100 -0.129 0.000 1.164 358 Y CB -0.113 38.253 38.460 -0.156 0.000 0.982 358 Y HN -0.085 nan 8.280 nan 0.000 0.515 359 I N 0.835 121.109 120.570 -0.492 0.000 2.226 359 I HA -0.212 3.958 4.170 0.001 0.000 0.245 359 I C 2.694 178.673 176.117 -0.229 0.000 1.100 359 I CA 1.562 62.568 61.300 -0.490 0.000 1.374 359 I CB -1.988 35.836 38.000 -0.293 0.000 1.057 359 I HN 0.456 nan 8.210 nan 0.000 0.413 360 G N 0.894 109.640 108.800 -0.090 0.000 2.459 360 G HA2 -0.266 3.694 3.960 0.001 0.000 0.217 360 G HA3 -0.266 3.694 3.960 0.001 0.000 0.217 360 G C 1.854 176.714 174.900 -0.067 0.000 1.183 360 G CA 0.499 45.575 45.100 -0.039 0.000 0.776 360 G HN 0.314 nan 8.290 nan 0.000 0.552 361 R N 0.358 120.810 120.500 -0.079 0.000 2.139 361 R HA -0.068 4.273 4.340 0.001 0.000 0.243 361 R C 2.967 179.204 176.300 -0.106 0.000 1.145 361 R CA 1.451 57.510 56.100 -0.067 0.000 0.976 361 R CB -0.332 29.947 30.300 -0.035 0.000 0.866 361 R HN 0.344 nan 8.270 nan 0.000 0.449 362 S N 1.085 116.661 115.700 -0.207 0.000 2.368 362 S HA -0.047 4.424 4.470 0.001 0.000 0.224 362 S C 1.975 176.515 174.600 -0.100 0.000 1.029 362 S CA 0.891 58.962 58.200 -0.216 0.000 0.988 362 S CB -0.099 62.862 63.200 -0.398 0.000 0.838 362 S HN 0.218 nan 8.310 nan 0.000 0.462 363 L N 1.304 122.496 121.223 -0.051 0.000 2.056 363 L HA -0.144 4.197 4.340 0.001 0.000 0.207 363 L C 2.770 179.700 176.870 0.099 0.000 1.078 363 L CA 1.137 56.023 54.840 0.077 0.000 0.749 363 L CB -0.592 41.498 42.059 0.052 0.000 0.901 363 L HN 0.359 nan 8.230 nan 0.000 0.433 364 Q N -0.064 119.748 119.800 0.020 0.000 1.993 364 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 364 Q C 2.258 178.252 176.000 -0.009 0.000 0.984 364 Q CA 2.018 57.829 55.803 0.012 0.000 0.837 364 Q CB -0.287 28.446 28.738 -0.008 0.000 0.902 364 Q HN 0.562 nan 8.270 nan 0.000 0.423 365 S N -0.142 115.535 115.700 -0.037 0.000 2.595 365 S HA -0.036 4.434 4.470 0.001 0.000 0.235 365 S C 1.493 176.030 174.600 -0.105 0.000 0.974 365 S CA 0.868 59.035 58.200 -0.057 0.000 0.942 365 S CB 0.149 63.318 63.200 -0.051 0.000 0.766 365 S HN 0.076 nan 8.310 nan 0.000 0.536 366 K N 0.807 121.117 120.400 -0.150 0.000 2.365 366 K HA 0.228 4.549 4.320 0.001 0.000 0.195 366 K C -0.589 175.619 176.600 -0.653 0.000 1.079 366 K CA 0.414 56.468 56.287 -0.388 0.000 0.979 366 K CB 0.316 32.554 32.500 -0.437 0.000 0.929 366 K HN 0.586 nan 8.250 nan 0.000 0.523 367 H N -0.875 118.178 119.070 -0.028 0.000 2.488 367 H HA 0.525 5.081 4.556 0.001 0.000 0.237 367 H C -1.223 174.090 175.328 -0.026 0.000 1.395 367 H CA -0.513 55.521 56.048 -0.024 0.000 1.491 367 H CB 1.165 30.913 29.762 -0.023 0.000 1.567 367 H HN -0.076 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.723 115.700 0.039 0.000 2.498 368 S HA 0.000 4.471 4.470 0.001 0.000 0.327 368 S CA 0.000 58.212 58.200 0.021 0.000 1.107 368 S CB 0.000 63.205 63.200 0.008 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517