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 1tnb_1_C 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 0.000 175.807 175.800 0.011 0.000 0.967 55 F CA 0.000 58.003 58.000 0.004 0.000 1.383 55 F CB 0.000 39.001 39.000 0.001 0.000 1.145 56 L N 2.344 123.715 121.223 0.247 0.000 2.485 56 L HA 0.406 4.746 4.340 0.000 0.000 0.279 56 L C 0.538 177.519 176.870 0.185 0.000 1.124 56 L CA 0.241 55.169 54.840 0.146 0.000 0.888 56 L CB -0.041 42.043 42.059 0.042 0.000 1.217 56 L HN 0.331 nan 8.230 nan 0.000 0.464 57 S N 3.567 119.359 115.700 0.154 0.000 2.584 57 S HA 0.116 4.586 4.470 0.000 0.000 0.270 57 S C 1.330 175.997 174.600 0.112 0.000 1.346 57 S CA -0.329 57.937 58.200 0.111 0.000 1.018 57 S CB 0.502 63.736 63.200 0.057 0.000 0.899 57 S HN 0.718 nan 8.310 nan 0.000 0.542 58 L N 1.756 122.930 121.223 -0.081 0.000 2.551 58 L HA 0.050 4.390 4.340 0.000 0.000 0.228 58 L C 0.800 177.423 176.870 -0.411 0.000 1.153 58 L CA 0.736 55.297 54.840 -0.466 0.000 0.851 58 L CB -0.107 41.733 42.059 -0.365 0.000 0.959 58 L HN 0.628 nan 8.230 nan 0.000 0.451 59 D N -2.011 118.295 120.400 -0.156 0.000 2.441 59 D HA 0.027 4.667 4.640 0.000 0.000 0.210 59 D C 0.938 177.230 176.300 -0.014 0.000 1.102 59 D CA 0.155 54.103 54.000 -0.087 0.000 0.840 59 D CB 0.389 41.160 40.800 -0.050 0.000 0.990 59 D HN 0.025 nan 8.370 nan 0.000 0.505 60 S N 1.762 117.481 115.700 0.033 0.000 2.558 60 S HA 0.011 4.481 4.470 0.000 0.000 0.293 60 S C -1.444 173.204 174.600 0.080 0.000 1.292 60 S CA -0.729 57.513 58.200 0.069 0.000 1.063 60 S CB 1.539 64.803 63.200 0.108 0.000 0.831 60 S HN -0.191 nan 8.310 nan 0.000 0.499 61 P HA -0.060 nan 4.420 nan 0.000 0.218 61 P C 1.150 178.485 177.300 0.058 0.000 1.148 61 P CA 1.433 64.561 63.100 0.047 0.000 0.822 61 P CB -0.183 31.534 31.700 0.029 0.000 0.784 62 T N -5.394 109.192 114.554 0.054 0.000 3.235 62 T HA 0.029 4.379 4.350 0.000 0.000 0.251 62 T C 0.261 174.982 174.700 0.034 0.000 1.060 62 T CA -0.527 61.591 62.100 0.030 0.000 0.949 62 T CB -1.307 67.561 68.868 0.000 0.000 1.020 62 T HN -0.015 nan 8.240 nan 0.000 0.564 63 Y N 1.906 122.184 120.300 -0.036 0.000 2.511 63 Y HA 0.427 4.977 4.550 0.000 0.000 0.332 63 Y C -0.526 175.333 175.900 -0.069 0.000 1.177 63 Y CA -0.510 57.558 58.100 -0.054 0.000 1.422 63 Y CB 0.532 38.969 38.460 -0.038 0.000 1.271 63 Y HN 0.044 nan 8.280 nan 0.000 0.550 64 V N 7.499 126.934 119.914 -0.798 0.000 2.604 64 V HA 0.266 4.386 4.120 0.000 0.000 0.305 64 V C -0.159 175.457 176.094 -0.797 0.000 1.043 64 V CA -1.321 60.642 62.300 -0.561 0.000 0.888 64 V CB 1.702 33.297 31.823 -0.379 0.000 0.995 64 V HN 0.711 nan 8.190 nan 0.000 0.429 65 L N 3.080 124.100 121.223 -0.339 0.000 2.483 65 L HA 0.115 4.456 4.340 0.000 0.000 0.276 65 L C 1.093 177.756 176.870 -0.345 0.000 1.213 65 L CA 0.192 54.922 54.840 -0.185 0.000 0.843 65 L CB 0.146 42.207 42.059 0.003 0.000 1.107 65 L HN 0.711 nan 8.230 nan 0.000 0.487 66 Y N 1.195 121.206 120.300 -0.480 0.000 2.333 66 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 66 Y C 2.475 177.940 175.900 -0.726 0.000 1.144 66 Y CA 1.207 58.809 58.100 -0.829 0.000 1.228 66 Y CB -0.211 37.395 38.460 -1.424 0.000 0.985 66 Y HN 0.566 nan 8.280 nan 0.000 0.542 67 R N -0.186 120.173 120.500 -0.235 0.000 2.189 67 R HA -0.093 4.247 4.340 0.000 0.000 0.223 67 R C 0.165 176.473 176.300 0.014 0.000 1.092 67 R CA 1.797 57.923 56.100 0.044 0.000 0.989 67 R CB -0.239 30.157 30.300 0.161 0.000 0.876 67 R HN 0.165 nan 8.270 nan 0.000 0.457 68 D N 0.663 121.020 120.400 -0.070 0.000 2.463 68 D HA 0.115 4.755 4.640 0.000 0.000 0.224 68 D C -0.359 175.889 176.300 -0.087 0.000 1.174 68 D CA 0.014 53.979 54.000 -0.058 0.000 0.829 68 D CB 0.401 41.160 40.800 -0.067 0.000 0.993 68 D HN 0.207 nan 8.370 nan 0.000 0.497 69 R N 0.405 120.851 120.500 -0.090 0.000 2.338 69 R HA 0.540 4.880 4.340 0.000 0.000 0.317 69 R C 0.913 177.246 176.300 0.055 0.000 0.968 69 R CA -0.391 55.679 56.100 -0.050 0.000 0.849 69 R CB 1.800 32.056 30.300 -0.073 0.000 1.128 69 R HN -0.116 nan 8.270 nan 0.000 0.448 70 A N 3.355 126.184 122.820 0.016 0.000 1.908 70 A HA -0.218 4.102 4.320 0.000 0.000 0.218 70 A C 1.447 179.040 177.584 0.014 0.000 1.181 70 A CA 1.508 53.555 52.037 0.016 0.000 0.627 70 A CB -0.198 18.793 19.000 -0.014 0.000 0.818 70 A HN 0.793 nan 8.150 nan 0.000 0.445 71 E N -1.546 118.644 120.200 -0.017 0.000 2.331 71 E HA -0.196 4.155 4.350 0.000 0.000 0.199 71 E C 0.762 177.191 176.600 -0.284 0.000 1.008 71 E CA 1.120 57.425 56.400 -0.158 0.000 0.843 71 E CB -0.300 29.266 29.700 -0.223 0.000 0.761 71 E HN 0.909 nan 8.360 nan 0.000 0.507 72 W N -0.532 120.770 121.300 0.004 0.000 2.991 72 W HA 0.536 5.196 4.660 0.000 0.000 0.391 72 W C 1.605 178.202 176.519 0.131 0.000 1.054 72 W CA -0.126 57.267 57.345 0.079 0.000 1.856 72 W CB 0.248 29.720 29.460 0.020 0.000 1.132 72 W HN 0.047 nan 8.180 nan 0.000 0.601 73 A N 0.937 123.888 122.820 0.218 0.000 2.019 73 A HA -0.219 4.101 4.320 0.000 0.000 0.219 73 A C 1.890 179.564 177.584 0.150 0.000 1.164 73 A CA 2.114 54.254 52.037 0.172 0.000 0.644 73 A CB -0.497 18.558 19.000 0.092 0.000 0.805 73 A HN 0.362 nan 8.150 nan 0.000 0.449 74 D N -0.729 119.741 120.400 0.117 0.000 2.317 74 D HA -0.020 4.620 4.640 0.000 0.000 0.211 74 D C 0.527 176.893 176.300 0.110 0.000 0.966 74 D CA 0.266 54.314 54.000 0.081 0.000 0.876 74 D CB -0.181 40.637 40.800 0.030 0.000 0.927 74 D HN 0.269 nan 8.370 nan 0.000 0.519 75 I N 2.056 122.750 120.570 0.206 0.000 2.353 75 I HA 0.150 4.320 4.170 0.000 0.000 0.293 75 I C -0.029 176.164 176.117 0.127 0.000 0.992 75 I CA -0.627 60.798 61.300 0.208 0.000 1.268 75 I CB 1.367 39.610 38.000 0.405 0.000 1.387 75 I HN -0.193 nan 8.210 nan 0.000 0.478 76 D N 8.456 128.857 120.400 0.002 0.000 2.313 76 D HA 0.254 4.894 4.640 0.000 0.000 0.239 76 D C -2.052 174.101 176.300 -0.245 0.000 1.142 76 D CA -0.978 52.974 54.000 -0.082 0.000 0.847 76 D CB 1.379 42.150 40.800 -0.048 0.000 1.082 76 D HN 0.262 nan 8.370 nan 0.000 0.480 77 P HA -0.005 nan 4.420 nan 0.000 0.266 77 P C -0.383 176.745 177.300 -0.288 0.000 1.195 77 P CA -0.247 62.477 63.100 -0.627 0.000 0.768 77 P CB 1.002 32.259 31.700 -0.738 0.000 0.838 78 V N 5.308 125.080 119.914 -0.237 0.000 2.347 78 V HA 0.318 4.438 4.120 0.000 0.000 0.280 78 V C -1.710 174.332 176.094 -0.086 0.000 1.021 78 V CA -1.888 60.332 62.300 -0.133 0.000 0.847 78 V CB 1.331 33.081 31.823 -0.122 0.000 0.990 78 V HN 0.604 nan 8.190 nan 0.000 0.444 79 P HA 0.260 nan 4.420 nan 0.000 0.279 79 P C -1.143 176.155 177.300 -0.004 0.000 1.252 79 P CA -0.605 62.485 63.100 -0.017 0.000 0.811 79 P CB 1.407 33.103 31.700 -0.007 0.000 1.035 80 Q N 2.155 121.964 119.800 0.015 0.000 2.235 80 Q HA 0.351 4.691 4.340 0.000 0.000 0.250 80 Q C -1.036 174.978 176.000 0.024 0.000 0.909 80 Q CA -0.519 55.297 55.803 0.021 0.000 0.910 80 Q CB 0.465 29.221 28.738 0.030 0.000 1.223 80 Q HN 0.506 nan 8.270 nan 0.000 0.432 81 N N 1.266 119.978 118.700 0.019 0.000 2.519 81 N HA 0.191 4.931 4.740 0.000 0.000 0.291 81 N C -1.487 174.033 175.510 0.016 0.000 1.107 81 N CA -0.690 52.371 53.050 0.018 0.000 0.904 81 N CB 1.563 40.056 38.487 0.011 0.000 1.500 81 N HN 0.438 nan 8.380 nan 0.000 0.510 82 D N 1.922 122.332 120.400 0.017 0.000 2.434 82 D HA 0.198 4.838 4.640 0.000 0.000 0.232 82 D C 0.892 177.197 176.300 0.008 0.000 1.166 82 D CA 0.472 54.480 54.000 0.013 0.000 0.830 82 D CB -0.103 40.704 40.800 0.012 0.000 0.960 82 D HN 0.896 nan 8.370 nan 0.000 0.497 83 G N 2.799 111.603 108.800 0.008 0.000 2.752 83 G HA2 -0.263 3.697 3.960 0.000 0.000 0.234 83 G HA3 -0.263 3.697 3.960 0.000 0.000 0.234 83 G C -1.181 173.722 174.900 0.004 0.000 1.367 83 G CA -0.320 44.784 45.100 0.005 0.000 0.879 83 G HN 0.073 nan 8.290 nan 0.000 0.563 84 P HA 0.016 nan 4.420 nan 0.000 0.216 84 P C 0.774 178.074 177.300 -0.000 0.000 1.153 84 P CA 1.828 64.928 63.100 0.001 0.000 0.858 84 P CB 0.023 31.723 31.700 0.001 0.000 0.789 85 S N 1.433 117.133 115.700 -0.001 0.000 2.252 85 S HA 0.312 4.782 4.470 0.000 0.000 0.187 85 S C -2.367 172.231 174.600 -0.004 0.000 1.587 85 S CA -0.951 57.247 58.200 -0.003 0.000 1.215 85 S CB 0.777 63.975 63.200 -0.004 0.000 1.085 85 S HN 0.179 nan 8.310 nan 0.000 0.466 86 P HA 0.200 nan 4.420 nan 0.000 0.268 86 P C -0.687 176.606 177.300 -0.012 0.000 1.204 86 P CA -0.184 62.912 63.100 -0.006 0.000 0.768 86 P CB 0.717 32.413 31.700 -0.007 0.000 0.842 87 V N 3.275 123.183 119.914 -0.010 0.000 2.513 87 V HA 0.099 4.219 4.120 0.000 0.000 0.299 87 V C 0.732 176.814 176.094 -0.019 0.000 1.035 87 V CA -0.788 61.504 62.300 -0.014 0.000 0.889 87 V CB 1.581 33.399 31.823 -0.008 0.000 0.988 87 V HN 0.475 nan 8.190 nan 0.000 0.440 88 V N 2.514 122.412 119.914 -0.027 0.000 5.479 88 V HA -0.230 3.890 4.120 0.000 0.000 0.289 88 V C 0.581 176.644 176.094 -0.051 0.000 0.595 88 V CA 1.369 63.647 62.300 -0.037 0.000 0.649 88 V CB -1.745 30.063 31.823 -0.025 0.000 0.390 88 V HN 1.122 nan 8.190 nan 0.000 0.974 89 Q N 1.016 120.781 119.800 -0.060 0.000 2.295 89 Q HA 0.549 4.889 4.340 0.000 0.000 0.259 89 Q C -0.130 175.778 176.000 -0.153 0.000 0.976 89 Q CA -0.550 55.206 55.803 -0.079 0.000 0.923 89 Q CB 0.862 29.566 28.738 -0.057 0.000 1.185 89 Q HN 0.755 nan 8.270 nan 0.000 0.410 90 I N 5.406 125.831 120.570 -0.241 0.000 2.395 90 I HA 0.171 4.341 4.170 0.000 0.000 0.289 90 I C 0.062 175.777 176.117 -0.669 0.000 1.023 90 I CA -1.031 59.987 61.300 -0.469 0.000 1.350 90 I CB 0.764 38.388 38.000 -0.626 0.000 1.409 90 I HN 0.621 nan 8.210 nan 0.000 0.507 91 I N 4.561 124.804 120.570 -0.545 0.000 2.395 91 I HA 0.346 4.517 4.170 0.000 0.000 0.289 91 I C -0.962 174.799 176.117 -0.593 0.000 1.023 91 I CA -0.028 61.019 61.300 -0.422 0.000 1.350 91 I CB -0.009 37.861 38.000 -0.215 0.000 1.409 91 I HN 0.272 nan 8.210 nan 0.000 0.507 92 Y N 3.244 123.449 120.300 -0.159 0.000 2.468 92 Y HA 0.589 5.139 4.550 0.000 0.000 0.342 92 Y C 0.907 176.783 175.900 -0.040 0.000 1.021 92 Y CA -0.836 57.148 58.100 -0.194 0.000 1.079 92 Y CB 2.011 40.350 38.460 -0.202 0.000 1.226 92 Y HN 0.828 nan 8.280 nan 0.000 0.460 93 S N 0.159 115.979 115.700 0.199 0.000 2.617 93 S HA 0.048 4.518 4.470 0.000 0.000 0.259 93 S C 1.033 175.756 174.600 0.206 0.000 1.301 93 S CA -0.398 57.905 58.200 0.171 0.000 0.984 93 S CB 1.145 64.447 63.200 0.169 0.000 0.954 93 S HN 0.831 nan 8.310 nan 0.000 0.572 94 E N 0.882 121.174 120.200 0.153 0.000 2.051 94 E HA -0.128 4.222 4.350 0.000 0.000 0.192 94 E C 1.923 178.630 176.600 0.178 0.000 0.991 94 E CA 1.687 58.176 56.400 0.149 0.000 0.799 94 E CB -0.212 29.557 29.700 0.116 0.000 0.748 94 E HN 0.691 nan 8.360 nan 0.000 0.449 95 K N -0.608 119.897 120.400 0.174 0.000 2.009 95 K HA -0.186 4.134 4.320 0.000 0.000 0.210 95 K C 2.179 178.883 176.600 0.174 0.000 1.049 95 K CA 1.535 57.924 56.287 0.170 0.000 0.929 95 K CB -0.467 32.078 32.500 0.075 0.000 0.714 95 K HN 0.156 nan 8.250 nan 0.000 0.440 96 F N 1.741 121.738 119.950 0.078 0.000 2.046 96 F HA -0.271 4.256 4.527 0.000 0.000 0.297 96 F C 2.779 178.607 175.800 0.047 0.000 1.123 96 F CA 1.599 59.642 58.000 0.072 0.000 1.199 96 F CB -0.100 38.964 39.000 0.107 0.000 0.972 96 F HN -0.059 nan 8.300 nan 0.000 0.474 97 R N 0.271 120.991 120.500 0.366 0.000 2.127 97 R HA -0.242 4.098 4.340 0.000 0.000 0.238 97 R C 1.903 178.302 176.300 0.166 0.000 1.134 97 R CA 2.156 58.386 56.100 0.216 0.000 0.975 97 R CB -0.687 29.725 30.300 0.187 0.000 0.865 97 R HN 0.473 nan 8.270 nan 0.000 0.447 98 D N -0.743 119.756 120.400 0.164 0.000 2.084 98 D HA -0.143 4.497 4.640 0.000 0.000 0.194 98 D C 1.861 178.204 176.300 0.071 0.000 0.990 98 D CA 1.673 55.772 54.000 0.164 0.000 0.826 98 D CB 0.097 41.004 40.800 0.178 0.000 0.971 98 D HN 0.054 nan 8.370 nan 0.000 0.453 99 V N -0.196 119.678 119.914 -0.066 0.000 2.282 99 V HA -0.277 3.843 4.120 0.000 0.000 0.249 99 V C 2.029 177.866 176.094 -0.428 0.000 1.057 99 V CA 1.763 63.822 62.300 -0.401 0.000 1.032 99 V CB -0.793 30.765 31.823 -0.442 0.000 0.645 99 V HN 0.355 nan 8.190 nan 0.000 0.447 100 Y N 0.055 120.236 120.300 -0.199 0.000 2.373 100 Y HA -0.112 4.438 4.550 0.000 0.000 0.293 100 Y C 2.429 178.307 175.900 -0.036 0.000 1.129 100 Y CA 1.258 59.294 58.100 -0.107 0.000 1.226 100 Y CB -0.209 38.170 38.460 -0.135 0.000 1.000 100 Y HN 0.312 nan 8.280 nan 0.000 0.549 101 D N -1.198 119.240 120.400 0.063 0.000 2.178 101 D HA -0.184 4.456 4.640 0.000 0.000 0.202 101 D C 1.526 177.713 176.300 -0.188 0.000 0.974 101 D CA 1.409 55.388 54.000 -0.034 0.000 0.841 101 D CB -0.234 40.547 40.800 -0.032 0.000 0.953 101 D HN 0.373 nan 8.370 nan 0.000 0.478 102 Y N -0.553 119.619 120.300 -0.213 0.000 2.365 102 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 102 Y C 2.014 177.748 175.900 -0.276 0.000 1.119 102 Y CA 0.188 58.111 58.100 -0.295 0.000 1.203 102 Y CB -0.335 37.761 38.460 -0.608 0.000 1.026 102 Y HN -0.103 nan 8.280 nan 0.000 0.549 103 F N 1.188 120.946 119.950 -0.319 0.000 2.102 103 F HA -0.209 4.318 4.527 0.000 0.000 0.298 103 F C 2.208 177.868 175.800 -0.232 0.000 1.105 103 F CA 1.581 59.383 58.000 -0.330 0.000 1.239 103 F CB -0.360 38.338 39.000 -0.503 0.000 0.991 103 F HN -0.166 nan 8.300 nan 0.000 0.474 104 R N 0.369 120.725 120.500 -0.239 0.000 2.091 104 R HA -0.181 4.159 4.340 0.000 0.000 0.238 104 R C 2.464 178.572 176.300 -0.320 0.000 1.136 104 R CA 1.358 57.286 56.100 -0.286 0.000 0.959 104 R CB -1.083 29.157 30.300 -0.100 0.000 0.856 104 R HN 0.431 nan 8.270 nan 0.000 0.437 105 A N 0.902 123.572 122.820 -0.251 0.000 1.851 105 A HA -0.143 4.177 4.320 0.000 0.000 0.216 105 A C 2.435 179.919 177.584 -0.168 0.000 1.195 105 A CA 1.753 53.677 52.037 -0.189 0.000 0.622 105 A CB -0.762 18.128 19.000 -0.184 0.000 0.831 105 A HN 0.121 nan 8.150 nan 0.000 0.444 106 V N 0.241 120.065 119.914 -0.150 0.000 2.287 106 V HA -0.242 3.878 4.120 0.000 0.000 0.248 106 V C 2.501 178.384 176.094 -0.352 0.000 1.053 106 V CA 1.796 64.037 62.300 -0.098 0.000 1.027 106 V CB -0.853 31.009 31.823 0.065 0.000 0.646 106 V HN 0.581 nan 8.190 nan 0.000 0.447 107 L N 0.186 120.955 121.223 -0.756 0.000 2.012 107 L HA -0.250 4.090 4.340 0.000 0.000 0.210 107 L C 2.599 179.180 176.870 -0.482 0.000 1.073 107 L CA 2.531 56.775 54.840 -0.994 0.000 0.748 107 L CB -0.861 40.442 42.059 -1.260 0.000 0.891 107 L HN 0.518 nan 8.230 nan 0.000 0.431 108 Q N -0.062 119.534 119.800 -0.340 0.000 2.234 108 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 108 Q C 1.650 177.581 176.000 -0.114 0.000 0.980 108 Q CA 1.544 57.236 55.803 -0.185 0.000 0.869 108 Q CB 0.089 28.739 28.738 -0.148 0.000 0.912 108 Q HN 0.445 nan 8.270 nan 0.000 0.436 109 R N 0.192 120.628 120.500 -0.106 0.000 2.393 109 R HA 0.046 4.386 4.340 0.000 0.000 0.244 109 R C -0.171 176.132 176.300 0.005 0.000 0.920 109 R CA 0.437 56.516 56.100 -0.036 0.000 1.076 109 R CB 0.367 30.657 30.300 -0.016 0.000 1.119 109 R HN 0.171 nan 8.270 nan 0.000 0.524 110 D N 2.496 122.892 120.400 -0.007 0.000 2.702 110 D HA -0.227 4.413 4.640 0.000 0.000 0.233 110 D C -0.614 175.804 176.300 0.196 0.000 1.164 110 D CA 0.772 54.850 54.000 0.129 0.000 0.638 110 D CB -0.709 40.159 40.800 0.114 0.000 1.041 110 D HN 0.470 nan 8.370 nan 0.000 0.422 111 E N 0.670 120.990 120.200 0.199 0.000 2.159 111 E HA -0.011 4.339 4.350 0.000 0.000 0.272 111 E C 0.275 177.011 176.600 0.226 0.000 1.138 111 E CA -0.402 56.105 56.400 0.178 0.000 0.915 111 E CB 0.378 30.163 29.700 0.141 0.000 1.028 111 E HN 0.065 nan 8.360 nan 0.000 0.423 112 R N 3.149 123.714 120.500 0.108 0.000 4.779 112 R HA 0.069 4.409 4.340 0.000 0.000 0.217 112 R C 0.084 176.386 176.300 0.003 0.000 1.934 112 R CA -0.040 56.069 56.100 0.016 0.000 1.623 112 R CB -0.893 29.393 30.300 -0.023 0.000 1.364 112 R HN 0.429 nan 8.270 nan 0.000 0.799 113 S N -1.156 114.573 115.700 0.049 0.000 2.707 113 S HA 0.252 4.722 4.470 0.000 0.000 0.276 113 S C 0.982 175.611 174.600 0.050 0.000 1.179 113 S CA -0.793 57.420 58.200 0.023 0.000 0.992 113 S CB 2.091 65.290 63.200 -0.001 0.000 1.030 113 S HN 0.137 nan 8.310 nan 0.000 0.554 114 E N 0.785 121.002 120.200 0.027 0.000 2.216 114 E HA -0.073 4.277 4.350 0.000 0.000 0.192 114 E C 2.241 178.939 176.600 0.162 0.000 0.988 114 E CA 0.693 57.136 56.400 0.073 0.000 0.834 114 E CB -0.150 29.566 29.700 0.025 0.000 0.772 114 E HN 0.818 nan 8.360 nan 0.000 0.479 115 R N 0.085 120.640 120.500 0.092 0.000 2.115 115 R HA 0.109 4.449 4.340 0.000 0.000 0.226 115 R C 2.193 178.755 176.300 0.437 0.000 1.100 115 R CA 1.173 57.374 56.100 0.168 0.000 0.980 115 R CB -0.416 29.729 30.300 -0.259 0.000 0.875 115 R HN -0.015 nan 8.270 nan 0.000 0.445 116 A N 1.461 124.500 122.820 0.364 0.000 1.873 116 A HA -0.141 4.179 4.320 0.000 0.000 0.215 116 A C 2.007 179.808 177.584 0.363 0.000 1.186 116 A CA 1.103 53.427 52.037 0.478 0.000 0.616 116 A CB -0.749 18.516 19.000 0.441 0.000 0.823 116 A HN 0.437 nan 8.150 nan 0.000 0.442 117 F N 0.936 120.951 119.950 0.109 0.000 2.120 117 F HA -0.206 4.321 4.527 0.000 0.000 0.300 117 F C 2.117 177.925 175.800 0.013 0.000 1.095 117 F CA 2.244 60.251 58.000 0.011 0.000 1.249 117 F CB -0.171 38.803 39.000 -0.044 0.000 0.995 117 F HN 0.148 nan 8.300 nan 0.000 0.480 118 K N -0.375 120.076 120.400 0.085 0.000 2.148 118 K HA -0.147 4.173 4.320 0.000 0.000 0.204 118 K C 1.938 178.533 176.600 -0.007 0.000 1.050 118 K CA 1.262 57.538 56.287 -0.018 0.000 0.942 118 K CB -0.506 32.095 32.500 0.168 0.000 0.724 118 K HN 0.271 nan 8.250 nan 0.000 0.446 119 L N 1.605 122.905 121.223 0.129 0.000 2.083 119 L HA -0.169 4.171 4.340 0.000 0.000 0.209 119 L C 2.306 179.063 176.870 -0.187 0.000 1.083 119 L CA 2.161 56.995 54.840 -0.009 0.000 0.752 119 L CB -1.065 40.987 42.059 -0.011 0.000 0.899 119 L HN 0.293 nan 8.230 nan 0.000 0.433 120 T N -2.995 111.459 114.554 -0.166 0.000 2.833 120 T HA -0.267 4.083 4.350 0.000 0.000 0.269 120 T C 2.110 176.541 174.700 -0.447 0.000 1.054 120 T CA 1.360 63.272 62.100 -0.313 0.000 1.135 120 T CB -0.594 68.121 68.868 -0.254 0.000 0.869 120 T HN 0.427 nan 8.240 nan 0.000 0.466 121 R N 1.014 121.253 120.500 -0.436 0.000 2.105 121 R HA -0.131 4.209 4.340 0.000 0.000 0.239 121 R C 1.818 177.962 176.300 -0.260 0.000 1.135 121 R CA 1.926 57.798 56.100 -0.380 0.000 0.967 121 R CB -0.340 29.724 30.300 -0.395 0.000 0.861 121 R HN 0.415 nan 8.270 nan 0.000 0.442 122 D N -0.155 120.101 120.400 -0.240 0.000 2.149 122 D HA -0.054 4.586 4.640 0.000 0.000 0.201 122 D C 1.681 177.764 176.300 -0.362 0.000 0.972 122 D CA 1.287 55.160 54.000 -0.212 0.000 0.835 122 D CB -0.174 40.570 40.800 -0.094 0.000 0.966 122 D HN 0.316 nan 8.370 nan 0.000 0.476 123 A N 0.791 123.288 122.820 -0.537 0.000 1.902 123 A HA -0.125 4.195 4.320 0.000 0.000 0.217 123 A C 2.335 179.654 177.584 -0.443 0.000 1.181 123 A CA 0.846 52.428 52.037 -0.759 0.000 0.623 123 A CB -0.673 17.633 19.000 -1.157 0.000 0.818 123 A HN 0.190 nan 8.150 nan 0.000 0.443 124 I N -0.789 119.512 120.570 -0.450 0.000 2.315 124 I HA -0.217 3.953 4.170 0.000 0.000 0.248 124 I C 2.548 178.563 176.117 -0.171 0.000 1.117 124 I CA 1.587 62.661 61.300 -0.377 0.000 1.404 124 I CB -0.272 37.384 38.000 -0.573 0.000 1.071 124 I HN 0.523 nan 8.210 nan 0.000 0.419 125 E N 1.282 121.386 120.200 -0.161 0.000 2.106 125 E HA -0.195 4.155 4.350 0.000 0.000 0.192 125 E C 2.340 178.894 176.600 -0.078 0.000 0.984 125 E CA 0.954 57.302 56.400 -0.088 0.000 0.806 125 E CB 0.087 29.735 29.700 -0.087 0.000 0.750 125 E HN 0.477 nan 8.360 nan 0.000 0.458 126 L N 0.081 121.209 121.223 -0.158 0.000 2.156 126 L HA -0.055 4.285 4.340 0.000 0.000 0.208 126 L C 0.809 177.716 176.870 0.062 0.000 1.095 126 L CA 0.567 55.300 54.840 -0.178 0.000 0.770 126 L CB 0.026 41.665 42.059 -0.699 0.000 0.914 126 L HN 0.108 nan 8.230 nan 0.000 0.439 127 N N -0.854 117.875 118.700 0.050 0.000 3.151 127 N HA 0.160 4.900 4.740 0.000 0.000 0.219 127 N C 0.010 175.583 175.510 0.105 0.000 1.434 127 N CA 0.216 53.345 53.050 0.132 0.000 0.767 127 N CB 0.870 39.468 38.487 0.185 0.000 1.564 127 N HN 0.006 nan 8.380 nan 0.000 0.612 128 A N 1.676 124.584 122.820 0.147 0.000 2.248 128 A HA 0.292 4.612 4.320 0.000 0.000 0.210 128 A C 1.643 179.484 177.584 0.427 0.000 1.174 128 A CA 1.190 53.414 52.037 0.310 0.000 0.750 128 A CB -0.262 18.921 19.000 0.305 0.000 0.780 128 A HN 0.680 nan 8.150 nan 0.000 0.478 129 A N -0.410 122.571 122.820 0.268 0.000 2.275 129 A HA 0.114 4.434 4.320 0.000 0.000 0.212 129 A C 0.960 178.710 177.584 0.276 0.000 1.201 129 A CA -0.163 52.032 52.037 0.264 0.000 0.843 129 A CB -0.265 18.852 19.000 0.195 0.000 0.873 129 A HN 0.386 nan 8.150 nan 0.000 0.492 130 N N 1.049 119.877 118.700 0.214 0.000 2.448 130 N HA 0.065 4.806 4.740 0.000 0.000 0.250 130 N C 0.777 176.408 175.510 0.201 0.000 1.136 130 N CA -0.222 52.878 53.050 0.083 0.000 0.953 130 N CB 0.123 38.593 38.487 -0.028 0.000 1.251 130 N HN 0.527 nan 8.380 nan 0.000 0.502 131 Y N 2.038 122.511 120.300 0.289 0.000 2.256 131 Y HA -0.111 4.439 4.550 0.000 0.000 0.288 131 Y C 1.766 177.886 175.900 0.366 0.000 1.155 131 Y CA 1.047 59.354 58.100 0.344 0.000 1.203 131 Y CB -0.912 37.672 38.460 0.206 0.000 0.980 131 Y HN 0.213 nan 8.280 nan 0.000 0.530 132 T N 0.585 115.097 114.554 -0.070 0.000 2.777 132 T HA -0.148 4.202 4.350 0.000 0.000 0.266 132 T C 2.083 176.997 174.700 0.357 0.000 1.040 132 T CA 1.706 63.918 62.100 0.187 0.000 1.141 132 T CB -0.696 68.195 68.868 0.040 0.000 0.868 132 T HN 0.285 nan 8.240 nan 0.000 0.444 133 V N 0.003 120.002 119.914 0.142 0.000 2.287 133 V HA -0.216 3.904 4.120 0.000 0.000 0.248 133 V C 2.099 178.238 176.094 0.076 0.000 1.053 133 V CA 1.622 63.897 62.300 -0.042 0.000 1.027 133 V CB -0.748 30.741 31.823 -0.556 0.000 0.646 133 V HN 0.612 nan 8.190 nan 0.000 0.447 134 W N -0.629 120.760 121.300 0.149 0.000 2.363 134 W HA -0.187 4.473 4.660 -0.000 0.000 0.296 134 W C 2.645 179.342 176.519 0.295 0.000 1.212 134 W CA 1.702 59.130 57.345 0.138 0.000 1.260 134 W CB -0.538 28.989 29.460 0.113 0.000 1.131 134 W HN 0.401 nan 8.180 nan 0.000 0.530 135 H N -1.022 118.358 119.070 0.515 0.000 2.293 135 H HA -0.248 4.308 4.556 0.000 0.000 0.300 135 H C 1.961 177.556 175.328 0.444 0.000 1.082 135 H CA 2.096 58.421 56.048 0.461 0.000 1.308 135 H CB -0.990 29.028 29.762 0.427 0.000 1.375 135 H HN 0.090 nan 8.280 nan 0.000 0.495 136 F N 1.458 121.478 119.950 0.117 0.000 2.126 136 F HA -0.123 4.404 4.527 0.000 0.000 0.299 136 F C 2.808 178.678 175.800 0.117 0.000 1.096 136 F CA 1.855 59.881 58.000 0.043 0.000 1.255 136 F CB -0.450 38.666 39.000 0.194 0.000 0.997 136 F HN 0.132 nan 8.300 nan 0.000 0.479 137 R N 0.212 120.823 120.500 0.184 0.000 2.096 137 R HA -0.154 4.186 4.340 0.000 0.000 0.235 137 R C 2.440 178.883 176.300 0.240 0.000 1.127 137 R CA 1.487 57.665 56.100 0.129 0.000 0.968 137 R CB -0.230 30.108 30.300 0.063 0.000 0.861 137 R HN 0.257 nan 8.270 nan 0.000 0.440 138 R N -0.258 120.433 120.500 0.319 0.000 2.092 138 R HA -0.065 4.275 4.340 0.000 0.000 0.231 138 R C 2.281 178.746 176.300 0.276 0.000 1.119 138 R CA 1.336 57.691 56.100 0.425 0.000 0.970 138 R CB -0.175 30.400 30.300 0.459 0.000 0.864 138 R HN 0.104 nan 8.270 nan 0.000 0.440 139 V N 1.684 121.616 119.914 0.030 0.000 2.287 139 V HA -0.261 3.859 4.120 0.000 0.000 0.248 139 V C 2.331 178.352 176.094 -0.121 0.000 1.053 139 V CA 1.746 64.001 62.300 -0.076 0.000 1.027 139 V CB -0.436 31.267 31.823 -0.200 0.000 0.646 139 V HN 0.294 nan 8.190 nan 0.000 0.447 140 L N -0.869 120.220 121.223 -0.222 0.000 2.046 140 L HA -0.190 4.150 4.340 0.000 0.000 0.208 140 L C 2.460 179.255 176.870 -0.125 0.000 1.077 140 L CA 1.392 56.117 54.840 -0.192 0.000 0.747 140 L CB -0.636 41.342 42.059 -0.136 0.000 0.896 140 L HN 0.297 nan 8.230 nan 0.000 0.432 141 L N -0.379 120.859 121.223 0.025 0.000 2.043 141 L HA -0.270 4.071 4.340 0.000 0.000 0.212 141 L C 2.917 179.733 176.870 -0.090 0.000 1.075 141 L CA 1.544 56.395 54.840 0.017 0.000 0.752 141 L CB -0.410 41.845 42.059 0.327 0.000 0.891 141 L HN 0.290 nan 8.230 nan 0.000 0.432 142 R N -1.138 119.301 120.500 -0.101 0.000 2.052 142 R HA -0.048 4.292 4.340 0.000 0.000 0.226 142 R C 2.471 178.672 176.300 -0.165 0.000 1.145 142 R CA 1.310 57.287 56.100 -0.204 0.000 0.952 142 R CB -0.543 29.620 30.300 -0.229 0.000 0.847 142 R HN 0.171 nan 8.270 nan 0.000 0.431 143 S N 1.722 117.341 115.700 -0.135 0.000 2.369 143 S HA -0.131 4.339 4.470 0.000 0.000 0.225 143 S C 1.821 176.340 174.600 -0.136 0.000 1.043 143 S CA 1.393 59.520 58.200 -0.121 0.000 1.074 143 S CB -0.307 62.826 63.200 -0.111 0.000 0.962 143 S HN 0.238 nan 8.310 nan 0.000 0.433 144 L N 1.221 122.337 121.223 -0.178 0.000 2.650 144 L HA 0.107 4.447 4.340 0.000 0.000 0.235 144 L C 0.284 177.034 176.870 -0.201 0.000 1.149 144 L CA 0.177 54.896 54.840 -0.202 0.000 0.887 144 L CB -0.812 41.069 42.059 -0.295 0.000 1.021 144 L HN 0.355 nan 8.230 nan 0.000 0.441 145 Q N 0.912 120.604 119.800 -0.180 0.000 2.423 145 Q HA -0.175 4.165 4.340 0.000 0.000 0.332 145 Q C -0.257 175.646 176.000 -0.161 0.000 1.355 145 Q CA 0.614 56.322 55.803 -0.159 0.000 0.947 145 Q CB -0.873 27.790 28.738 -0.126 0.000 1.189 145 Q HN 0.403 nan 8.270 nan 0.000 0.418 146 K N 1.016 121.294 120.400 -0.204 0.000 2.219 146 K HA 0.093 4.413 4.320 0.000 0.000 0.258 146 K C 0.164 176.708 176.600 -0.093 0.000 1.008 146 K CA -0.429 55.733 56.287 -0.207 0.000 0.928 146 K CB 0.403 32.690 32.500 -0.355 0.000 0.983 146 K HN 0.126 nan 8.250 nan 0.000 0.484 147 D N 2.138 122.500 120.400 -0.064 0.000 2.342 147 D HA -0.000 4.640 4.640 0.000 0.000 0.260 147 D C 1.016 177.336 176.300 0.033 0.000 1.278 147 D CA 0.113 54.104 54.000 -0.015 0.000 0.910 147 D CB 0.294 41.087 40.800 -0.013 0.000 1.079 147 D HN 0.354 nan 8.370 nan 0.000 0.496 148 L N 2.863 124.121 121.223 0.057 0.000 2.131 148 L HA -0.170 4.170 4.340 0.000 0.000 0.210 148 L C 2.094 179.012 176.870 0.080 0.000 1.092 148 L CA 0.761 55.667 54.840 0.111 0.000 0.759 148 L CB -0.231 41.922 42.059 0.157 0.000 0.903 148 L HN 0.444 nan 8.230 nan 0.000 0.435 149 Q N -0.014 119.815 119.800 0.048 0.000 2.226 149 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 149 Q C 2.214 178.233 176.000 0.032 0.000 0.975 149 Q CA 1.503 57.323 55.803 0.028 0.000 0.866 149 Q CB -0.032 28.715 28.738 0.014 0.000 0.915 149 Q HN 0.306 nan 8.270 nan 0.000 0.440 150 E N -0.423 119.805 120.200 0.045 0.000 2.046 150 E HA -0.163 4.187 4.350 0.000 0.000 0.190 150 E C 1.737 178.398 176.600 0.102 0.000 0.982 150 E CA 1.177 57.610 56.400 0.055 0.000 0.800 150 E CB -0.164 29.561 29.700 0.041 0.000 0.756 150 E HN 0.553 nan 8.360 nan 0.000 0.449 151 E N -0.128 120.156 120.200 0.141 0.000 2.118 151 E HA -0.160 4.190 4.350 0.000 0.000 0.195 151 E C 2.036 178.748 176.600 0.188 0.000 0.992 151 E CA 1.575 58.118 56.400 0.238 0.000 0.804 151 E CB -0.290 29.575 29.700 0.275 0.000 0.741 151 E HN 0.284 nan 8.360 nan 0.000 0.458 152 M N 0.354 119.995 119.600 0.070 0.000 2.149 152 M HA -0.159 4.321 4.480 0.000 0.000 0.261 152 M C 1.763 178.025 176.300 -0.064 0.000 1.064 152 M CA 1.633 56.911 55.300 -0.037 0.000 1.102 152 M CB -1.227 31.334 32.600 -0.065 0.000 1.369 152 M HN 0.245 nan 8.290 nan 0.000 0.408 153 N N -0.991 117.711 118.700 0.003 0.000 2.142 153 N HA -0.209 4.531 4.740 0.000 0.000 0.186 153 N C 1.743 177.278 175.510 0.042 0.000 1.023 153 N CA 1.007 54.057 53.050 -0.001 0.000 0.852 153 N CB -0.299 38.207 38.487 0.030 0.000 0.998 153 N HN 0.221 nan 8.380 nan 0.000 0.424 154 Y N 1.897 122.186 120.300 -0.018 0.000 2.053 154 Y HA -0.214 4.336 4.550 0.000 0.000 0.277 154 Y C 2.237 178.135 175.900 -0.004 0.000 1.159 154 Y CA 1.219 59.322 58.100 0.004 0.000 1.125 154 Y CB -0.675 37.814 38.460 0.049 0.000 0.969 154 Y HN -0.004 nan 8.280 nan 0.000 0.492 155 I N 0.400 120.897 120.570 -0.121 0.000 2.361 155 I HA -0.282 3.888 4.170 0.000 0.000 0.251 155 I C 2.286 178.187 176.117 -0.361 0.000 1.133 155 I CA 1.251 62.380 61.300 -0.284 0.000 1.413 155 I CB -0.657 37.265 38.000 -0.130 0.000 1.073 155 I HN 0.383 nan 8.210 nan 0.000 0.424 156 I N 0.112 120.478 120.570 -0.339 0.000 2.264 156 I HA -0.325 3.845 4.170 0.000 0.000 0.248 156 I C 2.526 178.555 176.117 -0.146 0.000 1.111 156 I CA 1.346 62.418 61.300 -0.380 0.000 1.382 156 I CB -0.685 37.107 38.000 -0.346 0.000 1.060 156 I HN 0.284 nan 8.210 nan 0.000 0.418 157 A N 1.244 123.980 122.820 -0.139 0.000 1.873 157 A HA -0.145 4.175 4.320 0.000 0.000 0.215 157 A C 2.236 179.737 177.584 -0.139 0.000 1.186 157 A CA 1.124 53.105 52.037 -0.093 0.000 0.616 157 A CB -0.542 18.420 19.000 -0.063 0.000 0.823 157 A HN 0.255 nan 8.150 nan 0.000 0.442 158 I N 0.263 120.683 120.570 -0.250 0.000 2.118 158 I HA -0.279 3.891 4.170 0.000 0.000 0.241 158 I C 2.472 178.459 176.117 -0.216 0.000 1.070 158 I CA 1.608 62.760 61.300 -0.246 0.000 1.327 158 I CB -1.229 36.568 38.000 -0.337 0.000 1.034 158 I HN 0.316 nan 8.210 nan 0.000 0.405 159 I N 0.590 120.986 120.570 -0.289 0.000 2.264 159 I HA -0.289 3.882 4.170 0.000 0.000 0.248 159 I C 2.449 178.450 176.117 -0.192 0.000 1.111 159 I CA 1.323 62.411 61.300 -0.353 0.000 1.382 159 I CB -0.372 37.310 38.000 -0.529 0.000 1.060 159 I HN 0.284 nan 8.210 nan 0.000 0.418 160 E N 0.640 120.784 120.200 -0.094 0.000 2.118 160 E HA -0.251 4.099 4.350 0.000 0.000 0.195 160 E C 2.361 178.929 176.600 -0.054 0.000 0.992 160 E CA 1.631 57.996 56.400 -0.058 0.000 0.804 160 E CB -0.102 29.588 29.700 -0.015 0.000 0.741 160 E HN 0.635 nan 8.360 nan 0.000 0.458 161 E N 0.873 121.037 120.200 -0.060 0.000 2.158 161 E HA -0.084 4.266 4.350 0.000 0.000 0.191 161 E C 0.893 177.472 176.600 -0.034 0.000 0.982 161 E CA 0.819 57.195 56.400 -0.039 0.000 0.823 161 E CB -0.165 29.513 29.700 -0.037 0.000 0.766 161 E HN 0.270 nan 8.360 nan 0.000 0.468 162 Q N -0.314 119.449 119.800 -0.061 0.000 3.230 162 Q HA 0.167 4.507 4.340 0.000 0.000 0.303 162 Q C -2.206 173.756 176.000 -0.064 0.000 0.884 162 Q CA -1.414 54.362 55.803 -0.045 0.000 0.859 162 Q CB 1.961 30.677 28.738 -0.038 0.000 1.432 162 Q HN 0.302 nan 8.270 nan 0.000 0.403 163 P HA -0.124 nan 4.420 nan 0.000 0.231 163 P C 0.280 177.708 177.300 0.214 0.000 1.158 163 P CA 0.831 64.001 63.100 0.117 0.000 0.763 163 P CB 0.407 32.174 31.700 0.112 0.000 0.805 164 K N -0.321 120.103 120.400 0.040 0.000 2.478 164 K HA 0.149 4.469 4.320 0.000 0.000 0.205 164 K C 0.407 176.848 176.600 -0.265 0.000 1.033 164 K CA -0.331 55.917 56.287 -0.064 0.000 1.091 164 K CB 0.021 32.571 32.500 0.083 0.000 0.844 164 K HN 0.106 nan 8.250 nan 0.000 0.507 165 N N 0.640 119.212 118.700 -0.214 0.000 2.419 165 N HA 0.057 4.797 4.740 0.000 0.000 0.264 165 N C 0.514 175.929 175.510 -0.158 0.000 1.031 165 N CA 0.007 52.986 53.050 -0.117 0.000 0.951 165 N CB 0.597 39.052 38.487 -0.053 0.000 1.101 165 N HN -0.058 nan 8.380 nan 0.000 0.488 166 Y N 2.618 122.902 120.300 -0.026 0.000 2.181 166 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 166 Y C 2.114 178.040 175.900 0.043 0.000 1.146 166 Y CA 1.412 59.550 58.100 0.063 0.000 1.164 166 Y CB 0.125 38.652 38.460 0.111 0.000 0.982 166 Y HN 0.574 nan 8.280 nan 0.000 0.515 167 Q N -0.232 119.646 119.800 0.130 0.000 2.096 167 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 167 Q C 2.537 178.284 176.000 -0.422 0.000 0.982 167 Q CA 2.051 57.807 55.803 -0.078 0.000 0.850 167 Q CB -0.976 27.710 28.738 -0.087 0.000 0.901 167 Q HN 0.552 nan 8.270 nan 0.000 0.422 168 V N -3.239 116.370 119.914 -0.508 0.000 2.427 168 V HA -0.178 3.942 4.120 0.000 0.000 0.248 168 V C 1.604 177.397 176.094 -0.502 0.000 1.051 168 V CA 1.477 63.343 62.300 -0.723 0.000 1.048 168 V CB -1.017 30.436 31.823 -0.617 0.000 0.666 168 V HN 0.354 nan 8.190 nan 0.000 0.456 169 W N 0.202 121.337 121.300 -0.275 0.000 2.418 169 W HA 0.032 4.692 4.660 -0.000 0.000 0.292 169 W C 2.677 179.108 176.519 -0.148 0.000 1.213 169 W CA 1.433 58.651 57.345 -0.211 0.000 1.283 169 W CB -0.505 28.876 29.460 -0.132 0.000 1.119 169 W HN 0.441 nan 8.180 nan 0.000 0.542 170 H N -1.332 117.761 119.070 0.038 0.000 2.321 170 H HA -0.228 4.328 4.556 0.000 0.000 0.300 170 H C 2.105 177.357 175.328 -0.127 0.000 1.087 170 H CA 2.517 58.545 56.048 -0.032 0.000 1.319 170 H CB -0.635 29.123 29.762 -0.007 0.000 1.379 170 H HN 0.149 nan 8.280 nan 0.000 0.501 171 H N 0.404 119.231 119.070 -0.406 0.000 2.319 171 H HA -0.102 4.455 4.556 0.000 0.000 0.299 171 H C 2.620 177.687 175.328 -0.434 0.000 1.092 171 H CA 2.197 57.959 56.048 -0.477 0.000 1.302 171 H CB -0.152 29.256 29.762 -0.590 0.000 1.373 171 H HN 0.255 nan 8.280 nan 0.000 0.497 172 R N 0.273 120.560 120.500 -0.355 0.000 2.105 172 R HA -0.148 4.192 4.340 0.000 0.000 0.239 172 R C 2.527 178.678 176.300 -0.248 0.000 1.135 172 R CA 1.616 57.507 56.100 -0.348 0.000 0.967 172 R CB -0.177 29.879 30.300 -0.406 0.000 0.861 172 R HN 0.328 nan 8.270 nan 0.000 0.442 173 R N -0.015 120.349 120.500 -0.227 0.000 2.092 173 R HA -0.079 4.261 4.340 0.000 0.000 0.231 173 R C 2.085 178.108 176.300 -0.461 0.000 1.119 173 R CA 1.388 57.286 56.100 -0.336 0.000 0.970 173 R CB -0.058 29.918 30.300 -0.540 0.000 0.864 173 R HN 0.101 nan 8.270 nan 0.000 0.440 174 V N 1.370 120.914 119.914 -0.617 0.000 2.343 174 V HA -0.251 3.869 4.120 0.000 0.000 0.247 174 V C 2.356 177.936 176.094 -0.857 0.000 1.051 174 V CA 1.634 63.477 62.300 -0.763 0.000 1.036 174 V CB -0.403 30.839 31.823 -0.970 0.000 0.654 174 V HN 0.337 nan 8.190 nan 0.000 0.451 175 L N -0.370 120.415 121.223 -0.731 0.000 2.012 175 L HA -0.166 4.174 4.340 0.000 0.000 0.210 175 L C 2.491 179.311 176.870 -0.084 0.000 1.073 175 L CA 1.296 55.879 54.840 -0.428 0.000 0.748 175 L CB -0.724 41.136 42.059 -0.332 0.000 0.891 175 L HN 0.202 nan 8.230 nan 0.000 0.431 176 V N -0.243 119.662 119.914 -0.016 0.000 2.490 176 V HA -0.263 3.857 4.120 0.000 0.000 0.250 176 V C 2.344 178.645 176.094 0.346 0.000 1.061 176 V CA 1.681 64.086 62.300 0.175 0.000 1.064 176 V CB -0.484 31.533 31.823 0.323 0.000 0.670 176 V HN 0.455 nan 8.190 nan 0.000 0.461 177 E N -1.054 119.349 120.200 0.337 0.000 2.072 177 E HA -0.208 4.142 4.350 0.000 0.000 0.191 177 E C 2.133 178.981 176.600 0.413 0.000 0.985 177 E CA 1.461 58.113 56.400 0.420 0.000 0.801 177 E CB -0.160 29.715 29.700 0.291 0.000 0.750 177 E HN 0.642 nan 8.360 nan 0.000 0.452 178 W N 0.902 122.278 121.300 0.126 0.000 2.333 178 W HA -0.118 4.542 4.660 0.000 0.000 0.316 178 W C 2.023 178.591 176.519 0.080 0.000 1.215 178 W CA 0.765 58.157 57.345 0.079 0.000 1.278 178 W CB -0.991 28.490 29.460 0.034 0.000 1.154 178 W HN 0.102 nan 8.180 nan 0.000 0.486 179 L N 0.400 121.819 121.223 0.327 0.000 2.376 179 L HA -0.076 4.264 4.340 0.000 0.000 0.219 179 L C 1.210 178.188 176.870 0.180 0.000 1.133 179 L CA 0.806 55.763 54.840 0.195 0.000 0.816 179 L CB -0.710 41.425 42.059 0.127 0.000 0.933 179 L HN -0.094 nan 8.230 nan 0.000 0.449 180 K N 0.732 121.291 120.400 0.265 0.000 3.016 180 K HA -0.228 4.092 4.320 0.000 0.000 0.262 180 K C -0.223 176.500 176.600 0.204 0.000 1.043 180 K CA 0.861 57.360 56.287 0.353 0.000 0.761 180 K CB -1.667 30.989 32.500 0.259 0.000 1.230 180 K HN 0.374 nan 8.250 nan 0.000 0.485 181 D N 0.292 120.704 120.400 0.019 0.000 2.454 181 D HA 0.234 4.874 4.640 0.000 0.000 0.247 181 D C -1.672 174.429 176.300 -0.332 0.000 1.129 181 D CA -1.968 51.958 54.000 -0.125 0.000 0.877 181 D CB 1.199 41.973 40.800 -0.044 0.000 1.082 181 D HN -0.066 nan 8.370 nan 0.000 0.537 182 P HA 0.040 nan 4.420 nan 0.000 0.268 182 P C 0.996 178.102 177.300 -0.322 0.000 1.329 182 P CA 0.018 62.725 63.100 -0.655 0.000 0.899 182 P CB 0.321 31.274 31.700 -1.243 0.000 1.378 183 S N 1.648 117.215 115.700 -0.221 0.000 2.392 183 S HA -0.262 4.208 4.470 0.000 0.000 0.232 183 S C 1.765 176.307 174.600 -0.096 0.000 1.041 183 S CA 1.580 59.701 58.200 -0.132 0.000 1.026 183 S CB -1.270 61.876 63.200 -0.090 0.000 0.845 183 S HN 0.451 nan 8.310 nan 0.000 0.465 184 Q N -0.474 119.273 119.800 -0.087 0.000 2.247 184 Q HA 0.327 4.667 4.340 0.000 0.000 0.211 184 Q C 1.182 177.183 176.000 0.003 0.000 0.861 184 Q CA -0.243 55.533 55.803 -0.045 0.000 0.949 184 Q CB 0.117 28.824 28.738 -0.051 0.000 1.115 184 Q HN 0.301 nan 8.270 nan 0.000 0.507 185 E N 2.006 122.200 120.200 -0.010 0.000 2.017 185 E HA -0.100 4.250 4.350 0.000 0.000 0.193 185 E C 2.033 178.694 176.600 0.101 0.000 0.997 185 E CA 0.977 57.437 56.400 0.100 0.000 0.804 185 E CB -0.296 29.443 29.700 0.065 0.000 0.757 185 E HN 0.380 nan 8.360 nan 0.000 0.448 186 L N 0.860 122.065 121.223 -0.029 0.000 2.081 186 L HA -0.216 4.124 4.340 0.000 0.000 0.212 186 L C 2.635 179.425 176.870 -0.132 0.000 1.080 186 L CA 1.524 56.293 54.840 -0.117 0.000 0.754 186 L CB -0.406 41.545 42.059 -0.179 0.000 0.893 186 L HN 0.227 nan 8.230 nan 0.000 0.433 187 E N 0.005 120.171 120.200 -0.058 0.000 2.072 187 E HA -0.240 4.110 4.350 0.000 0.000 0.190 187 E C 2.171 178.776 176.600 0.008 0.000 0.982 187 E CA 0.914 57.288 56.400 -0.043 0.000 0.803 187 E CB -0.083 29.610 29.700 -0.010 0.000 0.755 187 E HN 0.351 nan 8.360 nan 0.000 0.453 188 F N 1.725 121.633 119.950 -0.069 0.000 2.069 188 F HA -0.193 4.334 4.527 0.000 0.000 0.298 188 F C 1.938 177.714 175.800 -0.040 0.000 1.113 188 F CA 1.629 59.595 58.000 -0.057 0.000 1.214 188 F CB -0.366 38.599 39.000 -0.058 0.000 0.978 188 F HN -0.002 nan 8.300 nan 0.000 0.474 189 I N 0.514 120.996 120.570 -0.147 0.000 2.208 189 I HA -0.338 3.832 4.170 0.000 0.000 0.245 189 I C 2.713 178.650 176.117 -0.301 0.000 1.097 189 I CA 1.299 62.449 61.300 -0.249 0.000 1.363 189 I CB -1.077 36.875 38.000 -0.079 0.000 1.051 189 I HN 0.288 nan 8.210 nan 0.000 0.413 190 A N 0.481 123.158 122.820 -0.239 0.000 1.940 190 A HA -0.246 4.074 4.320 0.000 0.000 0.219 190 A C 1.958 179.470 177.584 -0.121 0.000 1.176 190 A CA 2.082 54.029 52.037 -0.149 0.000 0.631 190 A CB -0.550 18.370 19.000 -0.133 0.000 0.814 190 A HN 0.386 nan 8.150 nan 0.000 0.446 191 D N 0.023 120.320 120.400 -0.173 0.000 2.097 191 D HA -0.105 4.535 4.640 0.000 0.000 0.197 191 D C 1.943 178.125 176.300 -0.197 0.000 0.984 191 D CA 0.994 54.902 54.000 -0.154 0.000 0.826 191 D CB -0.268 40.447 40.800 -0.142 0.000 0.973 191 D HN 0.333 nan 8.370 nan 0.000 0.460 192 I N 1.129 121.496 120.570 -0.339 0.000 2.226 192 I HA -0.185 3.985 4.170 0.000 0.000 0.245 192 I C 2.422 178.446 176.117 -0.155 0.000 1.100 192 I CA 0.696 61.837 61.300 -0.265 0.000 1.374 192 I CB -0.916 36.899 38.000 -0.309 0.000 1.057 192 I HN 0.049 nan 8.210 nan 0.000 0.413 193 L N 0.453 121.561 121.223 -0.192 0.000 2.549 193 L HA -0.161 4.179 4.340 0.000 0.000 0.230 193 L C 2.094 178.932 176.870 -0.053 0.000 1.162 193 L CA 0.575 55.322 54.840 -0.156 0.000 0.834 193 L CB -0.594 41.317 42.059 -0.246 0.000 0.947 193 L HN 0.376 nan 8.230 nan 0.000 0.452 194 N N 0.244 118.912 118.700 -0.053 0.000 2.395 194 N HA -0.137 4.603 4.740 0.000 0.000 0.175 194 N C 1.723 177.228 175.510 -0.008 0.000 1.029 194 N CA 0.678 53.718 53.050 -0.018 0.000 0.897 194 N CB 0.309 38.784 38.487 -0.021 0.000 0.991 194 N HN 0.572 nan 8.380 nan 0.000 0.441 195 Q N -0.416 119.373 119.800 -0.018 0.000 2.392 195 Q HA 0.036 4.377 4.340 0.000 0.000 0.203 195 Q C -0.793 175.217 176.000 0.017 0.000 0.917 195 Q CA 0.584 56.386 55.803 -0.001 0.000 0.939 195 Q CB 0.514 29.247 28.738 -0.009 0.000 1.063 195 Q HN -0.096 nan 8.270 nan 0.000 0.516 196 D N -0.437 119.975 120.400 0.020 0.000 2.349 196 D HA 0.166 4.806 4.640 0.000 0.000 0.224 196 D C -0.385 175.956 176.300 0.068 0.000 1.323 196 D CA 0.122 54.153 54.000 0.050 0.000 0.917 196 D CB 0.795 41.631 40.800 0.059 0.000 1.524 196 D HN 0.108 nan 8.370 nan 0.000 0.505 197 A N 3.055 125.936 122.820 0.102 0.000 2.248 197 A HA -0.055 4.266 4.320 0.000 0.000 0.210 197 A C 1.387 179.197 177.584 0.377 0.000 1.174 197 A CA 0.887 53.034 52.037 0.184 0.000 0.750 197 A CB 0.042 19.141 19.000 0.164 0.000 0.780 197 A HN 0.407 nan 8.150 nan 0.000 0.478 198 K N -0.281 120.288 120.400 0.283 0.000 2.447 198 K HA 0.077 4.397 4.320 0.000 0.000 0.205 198 K C 0.115 176.896 176.600 0.302 0.000 1.059 198 K CA -0.410 56.072 56.287 0.326 0.000 1.065 198 K CB 0.278 32.885 32.500 0.179 0.000 0.885 198 K HN 0.311 nan 8.250 nan 0.000 0.545 199 N N 1.539 120.364 118.700 0.207 0.000 2.394 199 N HA -0.143 4.597 4.740 0.000 0.000 0.277 199 N C 0.521 176.106 175.510 0.125 0.000 1.346 199 N CA 0.517 53.641 53.050 0.124 0.000 0.910 199 N CB 0.197 38.708 38.487 0.039 0.000 1.201 199 N HN 0.183 nan 8.380 nan 0.000 0.488 200 Y N 4.812 125.088 120.300 -0.039 0.000 2.165 200 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 200 Y C 2.099 177.833 175.900 -0.277 0.000 1.155 200 Y CA 1.786 59.816 58.100 -0.116 0.000 1.164 200 Y CB -0.010 38.305 38.460 -0.242 0.000 0.978 200 Y HN 0.710 nan 8.280 nan 0.000 0.513 201 H N -1.196 117.721 119.070 -0.254 0.000 2.352 201 H HA -0.167 4.389 4.556 0.000 0.000 0.299 201 H C 2.335 176.990 175.328 -1.122 0.000 1.097 201 H CA 1.311 56.899 56.048 -0.767 0.000 1.311 201 H CB -0.728 28.305 29.762 -1.215 0.000 1.377 201 H HN 0.489 nan 8.280 nan 0.000 0.504 202 A N 0.880 123.201 122.820 -0.831 0.000 1.877 202 A HA -0.174 4.146 4.320 0.000 0.000 0.216 202 A C 2.324 179.612 177.584 -0.493 0.000 1.186 202 A CA 1.354 52.931 52.037 -0.767 0.000 0.620 202 A CB -1.228 17.477 19.000 -0.493 0.000 0.822 202 A HN 0.443 nan 8.150 nan 0.000 0.443 203 W N -0.370 120.748 121.300 -0.304 0.000 2.363 203 W HA -0.137 4.523 4.660 -0.000 0.000 0.296 203 W C 2.645 178.978 176.519 -0.311 0.000 1.212 203 W CA 1.446 58.623 57.345 -0.280 0.000 1.260 203 W CB -0.175 29.075 29.460 -0.349 0.000 1.131 203 W HN 0.515 nan 8.180 nan 0.000 0.530 204 Q N -0.439 119.267 119.800 -0.158 0.000 2.050 204 Q HA -0.292 4.048 4.340 0.000 0.000 0.202 204 Q C 2.104 178.111 176.000 0.011 0.000 0.980 204 Q CA 2.099 57.831 55.803 -0.118 0.000 0.840 204 Q CB -0.413 28.263 28.738 -0.104 0.000 0.898 204 Q HN 0.383 nan 8.270 nan 0.000 0.424 205 H N -0.096 118.910 119.070 -0.108 0.000 2.387 205 H HA -0.054 4.502 4.556 0.000 0.000 0.299 205 H C 2.071 177.510 175.328 0.185 0.000 1.090 205 H CA 1.934 58.044 56.048 0.103 0.000 1.332 205 H CB 0.121 29.965 29.762 0.136 0.000 1.386 205 H HN 0.121 nan 8.280 nan 0.000 0.516 206 R N 0.039 120.588 120.500 0.083 0.000 2.081 206 R HA -0.142 4.198 4.340 0.000 0.000 0.235 206 R C 2.281 178.577 176.300 -0.006 0.000 1.131 206 R CA 1.869 57.980 56.100 0.019 0.000 0.960 206 R CB -0.009 30.259 30.300 -0.053 0.000 0.856 206 R HN 0.523 nan 8.270 nan 0.000 0.436 207 Q N -1.059 118.709 119.800 -0.053 0.000 2.119 207 Q HA -0.222 4.118 4.340 0.000 0.000 0.201 207 Q C 1.710 177.736 176.000 0.044 0.000 0.972 207 Q CA 1.608 57.307 55.803 -0.173 0.000 0.847 207 Q CB -0.224 28.173 28.738 -0.568 0.000 0.903 207 Q HN 0.465 nan 8.270 nan 0.000 0.433 208 W N 0.900 122.148 121.300 -0.086 0.000 2.355 208 W HA -0.219 4.441 4.660 0.000 0.000 0.309 208 W C 1.825 178.330 176.519 -0.025 0.000 1.206 208 W CA 1.432 58.752 57.345 -0.042 0.000 1.284 208 W CB -0.455 28.956 29.460 -0.082 0.000 1.145 208 W HN -0.179 nan 8.180 nan 0.000 0.502 209 V N 1.553 121.317 119.914 -0.251 0.000 2.233 209 V HA -0.358 3.762 4.120 0.000 0.000 0.247 209 V C 2.346 178.255 176.094 -0.309 0.000 1.050 209 V CA 2.390 64.438 62.300 -0.420 0.000 1.010 209 V CB -1.127 30.572 31.823 -0.208 0.000 0.637 209 V HN 0.242 nan 8.190 nan 0.000 0.444 210 I N -0.337 120.063 120.570 -0.282 0.000 2.194 210 I HA -0.365 3.805 4.170 0.000 0.000 0.246 210 I C 2.656 178.367 176.117 -0.676 0.000 1.093 210 I CA 2.149 63.155 61.300 -0.490 0.000 1.355 210 I CB -0.328 37.383 38.000 -0.481 0.000 1.046 210 I HN 0.395 nan 8.210 nan 0.000 0.413 211 Q N 0.882 120.459 119.800 -0.372 0.000 2.020 211 Q HA -0.258 4.082 4.340 0.000 0.000 0.198 211 Q C 2.071 177.962 176.000 -0.180 0.000 0.974 211 Q CA 1.677 57.410 55.803 -0.116 0.000 0.829 211 Q CB -0.045 28.790 28.738 0.162 0.000 0.894 211 Q HN 0.263 nan 8.270 nan 0.000 0.433 212 E N -0.503 119.448 120.200 -0.415 0.000 2.118 212 E HA -0.151 4.199 4.350 0.000 0.000 0.195 212 E C 0.359 176.513 176.600 -0.744 0.000 0.992 212 E CA 1.306 57.318 56.400 -0.647 0.000 0.804 212 E CB -0.055 28.945 29.700 -1.166 0.000 0.741 212 E HN 0.459 nan 8.360 nan 0.000 0.458 213 F N -0.103 119.631 119.950 -0.361 0.000 2.668 213 F HA 0.380 4.907 4.527 0.000 0.000 0.301 213 F C 0.333 176.019 175.800 -0.190 0.000 1.106 213 F CA -0.274 57.581 58.000 -0.240 0.000 1.289 213 F CB 0.062 38.911 39.000 -0.252 0.000 1.006 213 F HN -0.168 nan 8.300 nan 0.000 0.535 214 R N 2.020 122.471 120.500 -0.082 0.000 3.022 214 R HA -0.201 4.139 4.340 0.000 0.000 0.248 214 R C -1.269 174.951 176.300 -0.132 0.000 0.874 214 R CA 0.244 56.333 56.100 -0.017 0.000 0.626 214 R CB -1.440 28.958 30.300 0.164 0.000 1.255 214 R HN 0.479 nan 8.270 nan 0.000 0.496 215 L N 2.050 123.007 121.223 -0.442 0.000 2.959 215 L HA 0.212 4.552 4.340 0.000 0.000 0.236 215 L C 0.686 177.353 176.870 -0.338 0.000 1.296 215 L CA -0.594 54.075 54.840 -0.284 0.000 1.047 215 L CB 0.040 41.959 42.059 -0.234 0.000 1.395 215 L HN 0.387 nan 8.230 nan 0.000 0.492 216 W N -0.585 120.698 121.300 -0.028 0.000 2.576 216 W HA -0.010 4.650 4.660 0.000 0.000 0.270 216 W C 1.858 178.356 176.519 -0.035 0.000 1.255 216 W CA -0.149 57.170 57.345 -0.044 0.000 1.314 216 W CB -0.123 29.281 29.460 -0.093 0.000 1.101 216 W HN 0.304 nan 8.180 nan 0.000 0.595 217 D N 0.613 121.111 120.400 0.163 0.000 2.248 217 D HA -0.267 4.373 4.640 0.000 0.000 0.191 217 D C 0.884 177.221 176.300 0.060 0.000 1.013 217 D CA 1.843 55.895 54.000 0.087 0.000 0.883 217 D CB -0.680 40.150 40.800 0.050 0.000 0.915 217 D HN 0.473 nan 8.370 nan 0.000 0.448 218 N N -0.746 117.983 118.700 0.049 0.000 2.171 218 N HA -0.013 4.727 4.740 0.000 0.000 0.212 218 N C 1.216 176.777 175.510 0.085 0.000 1.184 218 N CA -0.175 52.904 53.050 0.047 0.000 0.888 218 N CB 0.764 39.262 38.487 0.019 0.000 1.038 218 N HN -0.058 nan 8.380 nan 0.000 0.517 219 E N 1.429 121.695 120.200 0.109 0.000 2.072 219 E HA -0.097 4.253 4.350 0.000 0.000 0.191 219 E C 1.703 178.413 176.600 0.184 0.000 0.985 219 E CA 0.762 57.271 56.400 0.182 0.000 0.801 219 E CB -0.092 29.737 29.700 0.214 0.000 0.750 219 E HN 0.175 nan 8.360 nan 0.000 0.452 220 L N 0.993 122.281 121.223 0.109 0.000 2.127 220 L HA -0.193 4.147 4.340 0.000 0.000 0.211 220 L C 2.257 179.123 176.870 -0.006 0.000 1.089 220 L CA 1.940 56.794 54.840 0.024 0.000 0.757 220 L CB -0.563 41.478 42.059 -0.030 0.000 0.899 220 L HN 0.278 nan 8.230 nan 0.000 0.434 221 Q N -2.102 117.720 119.800 0.037 0.000 2.083 221 Q HA -0.250 4.090 4.340 0.000 0.000 0.198 221 Q C 2.250 178.291 176.000 0.069 0.000 0.969 221 Q CA 1.514 57.334 55.803 0.028 0.000 0.838 221 Q CB -0.335 28.428 28.738 0.041 0.000 0.900 221 Q HN 0.615 nan 8.270 nan 0.000 0.436 222 Y N 0.758 121.059 120.300 0.002 0.000 2.165 222 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 222 Y C 1.995 177.909 175.900 0.024 0.000 1.155 222 Y CA 1.422 59.533 58.100 0.020 0.000 1.164 222 Y CB -0.458 38.027 38.460 0.042 0.000 0.978 222 Y HN -0.074 nan 8.280 nan 0.000 0.513 223 V N 0.569 120.471 119.914 -0.020 0.000 2.255 223 V HA -0.322 3.799 4.120 0.000 0.000 0.247 223 V C 2.237 178.201 176.094 -0.218 0.000 1.051 223 V CA 2.322 64.533 62.300 -0.148 0.000 1.018 223 V CB -0.697 31.069 31.823 -0.095 0.000 0.641 223 V HN 0.388 nan 8.190 nan 0.000 0.445 224 D N -0.733 119.567 120.400 -0.167 0.000 2.158 224 D HA -0.222 4.418 4.640 0.000 0.000 0.197 224 D C 2.204 178.441 176.300 -0.104 0.000 0.995 224 D CA 1.523 55.443 54.000 -0.134 0.000 0.846 224 D CB -0.135 40.600 40.800 -0.108 0.000 0.941 224 D HN 0.488 nan 8.370 nan 0.000 0.456 225 Q N 0.359 120.089 119.800 -0.118 0.000 2.083 225 Q HA -0.088 4.252 4.340 0.000 0.000 0.198 225 Q C 2.513 178.423 176.000 -0.151 0.000 0.969 225 Q CA 0.600 56.340 55.803 -0.105 0.000 0.838 225 Q CB -0.145 28.548 28.738 -0.074 0.000 0.900 225 Q HN 0.329 nan 8.270 nan 0.000 0.436 226 L N 0.499 121.566 121.223 -0.261 0.000 2.141 226 L HA -0.133 4.207 4.340 0.000 0.000 0.209 226 L C 2.489 179.265 176.870 -0.157 0.000 1.094 226 L CA 0.516 55.218 54.840 -0.230 0.000 0.763 226 L CB -0.255 41.616 42.059 -0.313 0.000 0.908 226 L HN 0.263 nan 8.230 nan 0.000 0.437 227 L N -0.421 120.683 121.223 -0.198 0.000 2.275 227 L HA -0.202 4.138 4.340 0.000 0.000 0.215 227 L C 2.492 179.305 176.870 -0.095 0.000 1.119 227 L CA 1.096 55.816 54.840 -0.200 0.000 0.790 227 L CB -0.272 41.590 42.059 -0.329 0.000 0.919 227 L HN 0.254 nan 8.230 nan 0.000 0.443 228 K N -0.201 120.155 120.400 -0.073 0.000 2.167 228 K HA -0.101 4.219 4.320 0.000 0.000 0.203 228 K C 1.778 178.365 176.600 -0.021 0.000 1.052 228 K CA 0.851 57.117 56.287 -0.035 0.000 0.956 228 K CB 0.087 32.572 32.500 -0.026 0.000 0.735 228 K HN 0.415 nan 8.250 nan 0.000 0.451 229 E N 0.595 120.777 120.200 -0.031 0.000 2.208 229 E HA -0.127 4.223 4.350 0.000 0.000 0.193 229 E C -0.011 176.592 176.600 0.006 0.000 0.988 229 E CA 0.734 57.127 56.400 -0.012 0.000 0.828 229 E CB 0.148 29.836 29.700 -0.019 0.000 0.763 229 E HN 0.118 nan 8.360 nan 0.000 0.478 230 D N -0.445 119.958 120.400 0.006 0.000 2.362 230 D HA -0.033 4.607 4.640 0.000 0.000 0.228 230 D C -0.108 176.225 176.300 0.055 0.000 1.326 230 D CA -0.187 53.835 54.000 0.037 0.000 0.927 230 D CB 0.955 41.782 40.800 0.046 0.000 1.501 230 D HN -0.136 nan 8.370 nan 0.000 0.519 231 V N 4.391 124.354 119.914 0.081 0.000 3.186 231 V HA -0.006 4.114 4.120 0.000 0.000 0.270 231 V C 1.637 177.912 176.094 0.301 0.000 1.149 231 V CA 1.492 63.893 62.300 0.169 0.000 1.160 231 V CB -0.368 31.547 31.823 0.153 0.000 0.758 231 V HN 0.454 nan 8.190 nan 0.000 0.516 232 R N 0.203 120.814 120.500 0.185 0.000 2.334 232 R HA 0.130 4.470 4.340 0.000 0.000 0.216 232 R C 0.732 177.125 176.300 0.155 0.000 0.905 232 R CA -0.180 56.015 56.100 0.158 0.000 1.064 232 R CB -0.101 30.262 30.300 0.106 0.000 1.046 232 R HN 0.373 nan 8.270 nan 0.000 0.508 233 N N 1.766 120.563 118.700 0.162 0.000 2.406 233 N HA -0.071 4.670 4.740 0.000 0.000 0.269 233 N C 0.455 176.053 175.510 0.147 0.000 1.210 233 N CA 0.265 53.382 53.050 0.111 0.000 0.966 233 N CB 0.538 39.065 38.487 0.065 0.000 1.293 233 N HN 0.051 nan 8.380 nan 0.000 0.491 234 N N 1.830 120.589 118.700 0.098 0.000 2.205 234 N HA -0.121 4.619 4.740 0.000 0.000 0.186 234 N C 1.124 176.609 175.510 -0.042 0.000 1.015 234 N CA 1.346 54.440 53.050 0.074 0.000 0.862 234 N CB 0.249 38.741 38.487 0.008 0.000 0.986 234 N HN 0.371 nan 8.380 nan 0.000 0.429 235 S N -1.019 114.559 115.700 -0.203 0.000 2.382 235 S HA -0.069 4.401 4.470 0.000 0.000 0.228 235 S C 1.955 176.065 174.600 -0.818 0.000 1.027 235 S CA 0.993 58.826 58.200 -0.611 0.000 0.991 235 S CB -0.213 62.454 63.200 -0.887 0.000 0.823 235 S HN 0.187 nan 8.310 nan 0.000 0.469 236 V N -0.158 119.437 119.914 -0.532 0.000 2.453 236 V HA -0.126 3.994 4.120 0.000 0.000 0.247 236 V C 1.839 177.721 176.094 -0.354 0.000 1.048 236 V CA 1.243 63.258 62.300 -0.474 0.000 1.049 236 V CB -0.777 30.866 31.823 -0.300 0.000 0.672 236 V HN 0.565 nan 8.190 nan 0.000 0.457 237 W N 0.574 121.732 121.300 -0.237 0.000 2.388 237 W HA -0.141 4.519 4.660 0.000 0.000 0.294 237 W C 2.507 178.954 176.519 -0.120 0.000 1.212 237 W CA 1.681 58.901 57.345 -0.209 0.000 1.271 237 W CB -0.490 28.872 29.460 -0.164 0.000 1.126 237 W HN 0.307 nan 8.180 nan 0.000 0.535 238 N N 0.186 118.926 118.700 0.066 0.000 2.142 238 N HA -0.243 4.497 4.740 0.000 0.000 0.186 238 N C 1.742 177.312 175.510 0.100 0.000 1.023 238 N CA 1.727 54.818 53.050 0.068 0.000 0.852 238 N CB -0.385 38.051 38.487 -0.084 0.000 0.998 238 N HN 0.010 nan 8.380 nan 0.000 0.424 239 Q N 0.779 120.520 119.800 -0.098 0.000 2.135 239 Q HA -0.091 4.249 4.340 0.000 0.000 0.204 239 Q C 2.099 178.241 176.000 0.237 0.000 0.981 239 Q CA 1.428 57.271 55.803 0.066 0.000 0.856 239 Q CB -0.242 28.450 28.738 -0.076 0.000 0.902 239 Q HN 0.332 nan 8.270 nan 0.000 0.425 240 R N -0.986 119.560 120.500 0.077 0.000 2.073 240 R HA -0.209 4.131 4.340 0.000 0.000 0.234 240 R C 2.354 178.810 176.300 0.259 0.000 1.134 240 R CA 1.688 57.819 56.100 0.052 0.000 0.952 240 R CB -0.548 29.619 30.300 -0.221 0.000 0.850 240 R HN 0.526 nan 8.270 nan 0.000 0.433 241 H N -0.233 119.048 119.070 0.352 0.000 2.387 241 H HA -0.184 4.372 4.556 0.000 0.000 0.299 241 H C 1.861 177.433 175.328 0.406 0.000 1.090 241 H CA 1.880 58.249 56.048 0.534 0.000 1.332 241 H CB -0.263 29.817 29.762 0.531 0.000 1.386 241 H HN 0.241 nan 8.280 nan 0.000 0.516 242 F N 1.241 121.387 119.950 0.326 0.000 2.069 242 F HA -0.212 4.315 4.527 0.000 0.000 0.298 242 F C 2.386 178.328 175.800 0.237 0.000 1.113 242 F CA 1.644 59.813 58.000 0.282 0.000 1.214 242 F CB -0.911 38.250 39.000 0.269 0.000 0.978 242 F HN -0.044 nan 8.300 nan 0.000 0.474 243 V N 1.328 121.319 119.914 0.129 0.000 2.233 243 V HA -0.344 3.776 4.120 0.000 0.000 0.247 243 V C 2.551 178.519 176.094 -0.211 0.000 1.050 243 V CA 2.401 64.707 62.300 0.010 0.000 1.010 243 V CB -0.775 31.142 31.823 0.158 0.000 0.637 243 V HN 0.421 nan 8.190 nan 0.000 0.444 244 I N 1.201 121.669 120.570 -0.171 0.000 2.127 244 I HA -0.270 3.900 4.170 0.000 0.000 0.241 244 I C 2.626 178.476 176.117 -0.446 0.000 1.075 244 I CA 2.112 63.198 61.300 -0.356 0.000 1.334 244 I CB -0.643 37.075 38.000 -0.470 0.000 1.040 244 I HN 0.507 nan 8.210 nan 0.000 0.405 245 S N 0.231 115.730 115.700 -0.334 0.000 2.469 245 S HA -0.094 4.376 4.470 0.000 0.000 0.238 245 S C 1.485 175.903 174.600 -0.304 0.000 0.998 245 S CA 0.895 58.955 58.200 -0.234 0.000 0.957 245 S CB -0.394 62.731 63.200 -0.126 0.000 0.764 245 S HN 0.443 nan 8.310 nan 0.000 0.514 246 N N 1.102 119.498 118.700 -0.507 0.000 2.236 246 N HA 0.126 4.866 4.740 0.000 0.000 0.196 246 N C 1.093 176.034 175.510 -0.948 0.000 1.114 246 N CA 1.068 53.645 53.050 -0.789 0.000 0.859 246 N CB 0.822 38.521 38.487 -1.313 0.000 0.982 246 N HN 0.818 nan 8.380 nan 0.000 0.493 247 T N -3.225 110.926 114.554 -0.672 0.000 3.257 247 T HA -0.005 4.345 4.350 0.000 0.000 0.176 247 T C 1.896 176.381 174.700 -0.359 0.000 0.892 247 T CA 0.847 62.618 62.100 -0.548 0.000 1.147 247 T CB -0.632 67.967 68.868 -0.449 0.000 1.840 247 T HN -0.003 nan 8.240 nan 0.000 0.375 248 T N -0.255 114.111 114.554 -0.313 0.000 2.904 248 T HA 0.410 4.761 4.350 0.000 0.000 0.267 248 T C 1.511 176.061 174.700 -0.250 0.000 1.059 248 T CA 1.086 63.035 62.100 -0.250 0.000 1.137 248 T CB -1.352 67.374 68.868 -0.237 0.000 0.879 248 T HN 1.782 nan 8.240 nan 0.000 0.467 249 G N 0.266 108.869 108.800 -0.328 0.000 2.757 249 G HA2 -0.150 3.810 3.960 0.000 0.000 0.638 249 G HA3 -0.150 3.810 3.960 0.000 0.000 0.638 249 G C -0.254 174.449 174.900 -0.328 0.000 1.344 249 G CA -0.167 44.782 45.100 -0.252 0.000 0.855 249 G HN 0.361 nan 8.290 nan 0.000 0.537 250 Y N 0.196 120.445 120.300 -0.085 0.000 2.467 250 Y HA 0.332 4.882 4.550 0.000 0.000 0.250 250 Y C 2.700 178.583 175.900 -0.029 0.000 1.155 250 Y CA 0.901 58.966 58.100 -0.058 0.000 1.249 250 Y CB 0.889 39.316 38.460 -0.055 0.000 1.146 250 Y HN 0.427 nan 8.280 nan 0.000 0.524 251 S N -0.587 115.160 115.700 0.078 0.000 2.428 251 S HA -0.129 4.341 4.470 0.000 0.000 0.230 251 S C 0.623 175.243 174.600 0.032 0.000 1.014 251 S CA 0.705 58.939 58.200 0.056 0.000 0.957 251 S CB -0.225 62.992 63.200 0.028 0.000 0.784 251 S HN 0.366 nan 8.310 nan 0.000 0.499 252 D N 1.694 122.093 120.400 -0.002 0.000 2.348 252 D HA 0.071 4.711 4.640 0.000 0.000 0.259 252 D C 0.943 177.250 176.300 0.012 0.000 1.296 252 D CA -0.020 53.973 54.000 -0.011 0.000 0.931 252 D CB 0.265 41.036 40.800 -0.048 0.000 1.067 252 D HN 0.114 nan 8.370 nan 0.000 0.503 253 R N 2.847 123.365 120.500 0.031 0.000 2.226 253 R HA -0.204 4.136 4.340 0.000 0.000 0.246 253 R C 1.850 178.171 176.300 0.034 0.000 1.161 253 R CA 1.424 57.553 56.100 0.050 0.000 0.997 253 R CB -0.061 30.272 30.300 0.056 0.000 0.870 253 R HN 0.489 nan 8.270 nan 0.000 0.465 254 A N 0.421 123.248 122.820 0.013 0.000 1.898 254 A HA -0.083 4.238 4.320 0.000 0.000 0.216 254 A C 2.307 179.889 177.584 -0.003 0.000 1.181 254 A CA 1.199 53.237 52.037 0.003 0.000 0.620 254 A CB -0.283 18.711 19.000 -0.010 0.000 0.819 254 A HN 0.110 nan 8.150 nan 0.000 0.442 255 V N -0.223 119.678 119.914 -0.022 0.000 2.307 255 V HA -0.196 3.924 4.120 0.000 0.000 0.245 255 V C 2.456 178.559 176.094 0.015 0.000 1.045 255 V CA 1.754 64.026 62.300 -0.046 0.000 1.024 255 V CB -0.913 30.833 31.823 -0.129 0.000 0.651 255 V HN 0.544 nan 8.190 nan 0.000 0.449 256 L N 0.601 121.861 121.223 0.061 0.000 2.013 256 L HA -0.234 4.106 4.340 0.000 0.000 0.212 256 L C 2.499 179.412 176.870 0.072 0.000 1.073 256 L CA 2.494 57.407 54.840 0.123 0.000 0.753 256 L CB -0.783 41.339 42.059 0.104 0.000 0.890 256 L HN 0.507 nan 8.230 nan 0.000 0.432 257 E N -0.661 119.566 120.200 0.046 0.000 2.051 257 E HA -0.305 4.045 4.350 0.000 0.000 0.192 257 E C 2.455 179.084 176.600 0.049 0.000 0.991 257 E CA 1.279 57.699 56.400 0.033 0.000 0.799 257 E CB -0.264 29.455 29.700 0.031 0.000 0.748 257 E HN 0.489 nan 8.360 nan 0.000 0.449 258 R N 0.260 120.789 120.500 0.049 0.000 2.091 258 R HA -0.178 4.162 4.340 0.000 0.000 0.238 258 R C 2.069 178.443 176.300 0.122 0.000 1.136 258 R CA 1.729 57.864 56.100 0.058 0.000 0.959 258 R CB -0.047 30.262 30.300 0.016 0.000 0.856 258 R HN 0.173 nan 8.270 nan 0.000 0.437 259 E N 0.092 120.383 120.200 0.152 0.000 2.046 259 E HA -0.112 4.238 4.350 0.000 0.000 0.190 259 E C 2.124 178.902 176.600 0.298 0.000 0.982 259 E CA 1.072 57.648 56.400 0.294 0.000 0.800 259 E CB -0.264 29.669 29.700 0.389 0.000 0.756 259 E HN 0.191 nan 8.360 nan 0.000 0.449 260 V N 1.454 121.454 119.914 0.143 0.000 2.392 260 V HA -0.267 3.853 4.120 0.000 0.000 0.249 260 V C 2.533 178.653 176.094 0.042 0.000 1.059 260 V CA 1.840 64.168 62.300 0.047 0.000 1.051 260 V CB -0.441 31.348 31.823 -0.056 0.000 0.658 260 V HN 0.188 nan 8.190 nan 0.000 0.455 261 Q N -0.655 119.185 119.800 0.067 0.000 2.046 261 Q HA -0.223 4.117 4.340 0.000 0.000 0.200 261 Q C 2.073 178.122 176.000 0.082 0.000 0.975 261 Q CA 2.057 57.887 55.803 0.046 0.000 0.836 261 Q CB -0.651 28.119 28.738 0.054 0.000 0.896 261 Q HN 0.721 nan 8.270 nan 0.000 0.428 262 Y N 0.297 120.620 120.300 0.039 0.000 2.165 262 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 262 Y C 2.047 177.999 175.900 0.085 0.000 1.155 262 Y CA 2.295 60.425 58.100 0.050 0.000 1.164 262 Y CB -0.540 37.959 38.460 0.065 0.000 0.978 262 Y HN 0.150 nan 8.280 nan 0.000 0.513 263 T N 1.117 115.761 114.554 0.150 0.000 2.737 263 T HA -0.162 4.188 4.350 0.000 0.000 0.265 263 T C 2.062 176.660 174.700 -0.170 0.000 1.038 263 T CA 1.650 63.799 62.100 0.081 0.000 1.144 263 T CB -0.607 68.399 68.868 0.229 0.000 0.866 263 T HN 0.314 nan 8.240 nan 0.000 0.434 264 L N 0.919 122.031 121.223 -0.185 0.000 2.127 264 L HA -0.127 4.213 4.340 0.000 0.000 0.211 264 L C 2.864 179.599 176.870 -0.224 0.000 1.089 264 L CA 1.066 55.746 54.840 -0.266 0.000 0.757 264 L CB -0.500 41.432 42.059 -0.211 0.000 0.899 264 L HN 0.178 nan 8.230 nan 0.000 0.434 265 E N -0.385 119.706 120.200 -0.181 0.000 2.047 265 E HA -0.183 4.167 4.350 0.000 0.000 0.191 265 E C 2.261 178.757 176.600 -0.175 0.000 0.987 265 E CA 1.147 57.449 56.400 -0.164 0.000 0.799 265 E CB -0.193 29.414 29.700 -0.155 0.000 0.752 265 E HN 0.382 nan 8.360 nan 0.000 0.449 266 M N 0.192 119.653 119.600 -0.232 0.000 2.132 266 M HA -0.052 4.428 4.480 0.000 0.000 0.263 266 M C 2.482 178.722 176.300 -0.101 0.000 1.065 266 M CA 0.990 56.201 55.300 -0.147 0.000 1.122 266 M CB -0.887 31.678 32.600 -0.057 0.000 1.365 266 M HN 0.075 nan 8.290 nan 0.000 0.411 267 I N -0.226 120.222 120.570 -0.203 0.000 2.286 267 I HA -0.315 3.856 4.170 0.000 0.000 0.248 267 I C 2.462 178.562 176.117 -0.029 0.000 1.115 267 I CA 1.203 62.370 61.300 -0.222 0.000 1.392 267 I CB -0.468 37.203 38.000 -0.549 0.000 1.065 267 I HN 0.217 nan 8.210 nan 0.000 0.418 268 K N 0.286 120.645 120.400 -0.068 0.000 2.147 268 K HA -0.101 4.219 4.320 0.000 0.000 0.205 268 K C 1.880 178.575 176.600 0.159 0.000 1.049 268 K CA 0.918 57.227 56.287 0.037 0.000 0.936 268 K CB -0.629 31.807 32.500 -0.106 0.000 0.722 268 K HN 0.212 nan 8.250 nan 0.000 0.446 269 L N -0.460 120.801 121.223 0.063 0.000 2.109 269 L HA 0.056 4.396 4.340 0.000 0.000 0.207 269 L C 0.795 177.718 176.870 0.089 0.000 1.086 269 L CA 1.322 56.201 54.840 0.065 0.000 0.760 269 L CB 0.099 42.171 42.059 0.023 0.000 0.910 269 L HN -0.005 nan 8.230 nan 0.000 0.437 270 V N 0.771 120.746 119.914 0.101 0.000 2.558 270 V HA 0.201 4.321 4.120 0.000 0.000 0.261 270 V C -1.576 174.630 176.094 0.187 0.000 0.958 270 V CA -0.775 61.604 62.300 0.133 0.000 0.852 270 V CB 1.348 33.241 31.823 0.116 0.000 1.067 270 V HN 0.033 nan 8.190 nan 0.000 0.468 271 P HA -0.179 nan 4.420 nan 0.000 0.218 271 P C 0.515 178.123 177.300 0.514 0.000 1.146 271 P CA 1.250 64.581 63.100 0.383 0.000 0.813 271 P CB 0.300 32.213 31.700 0.356 0.000 0.778 272 H N 0.120 119.381 119.070 0.320 0.000 2.726 272 H HA 0.424 4.980 4.556 0.000 0.000 0.244 272 H C -0.682 174.871 175.328 0.375 0.000 1.669 272 H CA -0.514 55.773 56.048 0.398 0.000 1.293 272 H CB -1.060 28.839 29.762 0.229 0.000 1.640 272 H HN -0.112 nan 8.280 nan 0.000 0.553 273 N N 2.252 121.063 118.700 0.185 0.000 2.621 273 N HA 0.027 4.767 4.740 0.000 0.000 0.271 273 N C 0.592 175.871 175.510 -0.385 0.000 1.181 273 N CA -0.407 52.601 53.050 -0.070 0.000 0.805 273 N CB 0.856 39.332 38.487 -0.018 0.000 1.351 273 N HN 0.589 nan 8.380 nan 0.000 0.539 274 E N 1.199 120.905 120.200 -0.822 0.000 2.097 274 E HA -0.195 4.155 4.350 0.000 0.000 0.196 274 E C 0.767 177.074 176.600 -0.487 0.000 1.000 274 E CA 1.495 57.300 56.400 -0.991 0.000 0.804 274 E CB 0.270 29.549 29.700 -0.701 0.000 0.740 274 E HN 0.627 nan 8.360 nan 0.000 0.454 275 S N 0.304 115.745 115.700 -0.432 0.000 2.359 275 S HA -0.236 4.234 4.470 0.000 0.000 0.223 275 S C 2.048 176.093 174.600 -0.925 0.000 1.039 275 S CA 1.246 59.125 58.200 -0.534 0.000 1.042 275 S CB -0.369 62.545 63.200 -0.477 0.000 0.915 275 S HN 0.493 nan 8.310 nan 0.000 0.439 276 A N 0.501 122.639 122.820 -1.137 0.000 1.883 276 A HA -0.141 4.179 4.320 0.000 0.000 0.217 276 A C 1.884 179.037 177.584 -0.719 0.000 1.186 276 A CA 1.518 52.728 52.037 -1.379 0.000 0.624 276 A CB -1.133 17.330 19.000 -0.896 0.000 0.822 276 A HN 0.677 nan 8.150 nan 0.000 0.444 277 W N 0.349 121.391 121.300 -0.430 0.000 2.363 277 W HA -0.118 4.542 4.660 0.000 0.000 0.296 277 W C 2.116 178.568 176.519 -0.112 0.000 1.212 277 W CA 1.126 58.359 57.345 -0.187 0.000 1.260 277 W CB -0.289 29.083 29.460 -0.146 0.000 1.131 277 W HN 0.329 nan 8.180 nan 0.000 0.530 278 N N -0.831 117.864 118.700 -0.009 0.000 2.188 278 N HA -0.224 4.516 4.740 0.000 0.000 0.184 278 N C 1.372 176.878 175.510 -0.007 0.000 1.018 278 N CA 1.385 54.423 53.050 -0.018 0.000 0.858 278 N CB -1.109 37.330 38.487 -0.081 0.000 0.989 278 N HN 0.211 nan 8.380 nan 0.000 0.426 279 Y N 1.393 121.586 120.300 -0.178 0.000 2.114 279 Y HA -0.128 4.422 4.550 0.000 0.000 0.284 279 Y C 2.250 178.142 175.900 -0.013 0.000 1.143 279 Y CA 1.030 59.094 58.100 -0.060 0.000 1.135 279 Y CB -0.684 37.779 38.460 0.005 0.000 0.980 279 Y HN -0.010 nan 8.280 nan 0.000 0.499 280 L N 1.245 122.466 121.223 -0.004 0.000 1.990 280 L HA -0.253 4.087 4.340 0.000 0.000 0.213 280 L C 2.468 179.384 176.870 0.078 0.000 1.072 280 L CA 2.505 57.341 54.840 -0.007 0.000 0.755 280 L CB -1.019 41.029 42.059 -0.019 0.000 0.889 280 L HN 0.285 nan 8.230 nan 0.000 0.432 281 K N -1.094 119.432 120.400 0.210 0.000 2.097 281 K HA -0.113 4.207 4.320 0.000 0.000 0.205 281 K C 1.972 178.507 176.600 -0.109 0.000 1.050 281 K CA 1.159 57.453 56.287 0.012 0.000 0.938 281 K CB -0.542 31.865 32.500 -0.155 0.000 0.718 281 K HN 0.543 nan 8.250 nan 0.000 0.442 282 G N 2.230 110.947 108.800 -0.138 0.000 2.459 282 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 282 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 282 G C 1.452 176.196 174.900 -0.260 0.000 1.183 282 G CA 1.185 46.166 45.100 -0.199 0.000 0.776 282 G HN 0.529 nan 8.290 nan 0.000 0.552 283 I N -2.053 118.280 120.570 -0.396 0.000 3.176 283 I HA 0.252 4.422 4.170 0.000 0.000 0.275 283 I C 1.811 177.758 176.117 -0.282 0.000 1.298 283 I CA 0.792 61.792 61.300 -0.499 0.000 1.445 283 I CB -0.047 37.472 38.000 -0.800 0.000 1.075 283 I HN 0.127 nan 8.210 nan 0.000 0.482 284 L N 0.455 121.573 121.223 -0.175 0.000 2.685 284 L HA 0.083 4.423 4.340 0.000 0.000 0.235 284 L C 2.615 179.486 176.870 0.002 0.000 1.070 284 L CA 0.308 55.099 54.840 -0.081 0.000 0.888 284 L CB -0.228 41.771 42.059 -0.100 0.000 1.203 284 L HN 0.238 nan 8.230 nan 0.000 0.499 285 Q N 0.294 120.060 119.800 -0.056 0.000 2.152 285 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 285 Q C 0.833 176.827 176.000 -0.010 0.000 0.985 285 Q CA 2.095 57.868 55.803 -0.050 0.000 0.863 285 Q CB -0.286 28.398 28.738 -0.090 0.000 0.904 285 Q HN 0.399 nan 8.270 nan 0.000 0.422 286 D N 0.533 120.929 120.400 -0.008 0.000 2.289 286 D HA -0.040 4.600 4.640 0.000 0.000 0.207 286 D C 1.854 178.177 176.300 0.038 0.000 0.966 286 D CA 0.603 54.609 54.000 0.010 0.000 0.868 286 D CB 0.067 40.869 40.800 0.002 0.000 0.943 286 D HN 0.431 nan 8.370 nan 0.000 0.514 287 R N 0.582 121.128 120.500 0.077 0.000 2.200 287 R HA 0.196 4.536 4.340 0.000 0.000 0.208 287 R C 0.895 177.252 176.300 0.095 0.000 1.033 287 R CA 0.631 56.798 56.100 0.111 0.000 1.000 287 R CB -0.017 30.414 30.300 0.217 0.000 0.906 287 R HN 0.020 nan 8.270 nan 0.000 0.462 288 G N 1.695 110.564 108.800 0.115 0.000 2.992 288 G HA2 -0.108 3.852 3.960 0.000 0.000 0.677 288 G HA3 -0.108 3.852 3.960 0.000 0.000 0.677 288 G C 0.259 175.250 174.900 0.152 0.000 1.191 288 G CA -0.545 44.599 45.100 0.074 0.000 1.178 288 G HN 0.102 nan 8.290 nan 0.000 0.506 289 L N 1.313 122.620 121.223 0.139 0.000 2.081 289 L HA -0.189 4.151 4.340 0.000 0.000 0.212 289 L C 3.062 180.056 176.870 0.206 0.000 1.080 289 L CA 2.329 57.293 54.840 0.206 0.000 0.754 289 L CB -0.436 41.656 42.059 0.055 0.000 0.893 289 L HN 0.848 nan 8.230 nan 0.000 0.433 290 S N -0.642 115.110 115.700 0.086 0.000 2.515 290 S HA -0.108 4.362 4.470 0.000 0.000 0.231 290 S C 1.750 176.340 174.600 -0.016 0.000 0.987 290 S CA 0.309 58.537 58.200 0.047 0.000 0.936 290 S CB -0.290 62.923 63.200 0.023 0.000 0.766 290 S HN 0.409 nan 8.310 nan 0.000 0.528 291 R N 0.062 120.486 120.500 -0.127 0.000 2.325 291 R HA 0.168 4.508 4.340 0.000 0.000 0.214 291 R C -0.692 175.257 176.300 -0.586 0.000 0.961 291 R CA 0.263 56.148 56.100 -0.358 0.000 1.086 291 R CB -0.118 29.896 30.300 -0.477 0.000 1.037 291 R HN 0.503 nan 8.270 nan 0.000 0.493 292 Y N 0.140 120.459 120.300 0.032 0.000 2.562 292 Y HA 0.224 4.774 4.550 0.000 0.000 0.363 292 Y C -1.542 174.374 175.900 0.027 0.000 0.991 292 Y CA -2.778 55.341 58.100 0.031 0.000 1.121 292 Y CB 0.809 39.294 38.460 0.043 0.000 1.159 292 Y HN -0.026 nan 8.280 nan 0.000 0.651 293 P HA -0.258 nan 4.420 nan 0.000 0.217 293 P C 0.798 178.143 177.300 0.075 0.000 1.158 293 P CA 1.727 64.870 63.100 0.071 0.000 0.887 293 P CB 0.606 32.330 31.700 0.039 0.000 0.792 294 N N -0.389 118.360 118.700 0.082 0.000 2.223 294 N HA -0.114 4.626 4.740 0.000 0.000 0.185 294 N C 1.833 177.369 175.510 0.042 0.000 1.016 294 N CA 0.585 53.669 53.050 0.057 0.000 0.863 294 N CB -1.138 37.382 38.487 0.055 0.000 0.983 294 N HN 0.125 nan 8.380 nan 0.000 0.429 295 L N 0.688 121.952 121.223 0.067 0.000 2.017 295 L HA -0.040 4.300 4.340 0.000 0.000 0.208 295 L C 2.016 178.885 176.870 -0.002 0.000 1.073 295 L CA 1.166 56.015 54.840 0.014 0.000 0.745 295 L CB -0.953 41.129 42.059 0.038 0.000 0.894 295 L HN 0.096 nan 8.230 nan 0.000 0.432 296 L N 0.158 121.404 121.223 0.039 0.000 2.013 296 L HA -0.261 4.079 4.340 0.000 0.000 0.212 296 L C 2.275 179.149 176.870 0.008 0.000 1.073 296 L CA 1.909 56.758 54.840 0.015 0.000 0.753 296 L CB -1.243 40.833 42.059 0.028 0.000 0.890 296 L HN 0.417 nan 8.230 nan 0.000 0.432 297 N N -0.371 118.341 118.700 0.020 0.000 2.058 297 N HA -0.258 4.482 4.740 0.000 0.000 0.191 297 N C 1.846 177.357 175.510 0.001 0.000 1.037 297 N CA 1.685 54.746 53.050 0.018 0.000 0.848 297 N CB -0.402 38.098 38.487 0.021 0.000 1.021 297 N HN 0.586 nan 8.380 nan 0.000 0.422 298 Q N 0.608 120.400 119.800 -0.014 0.000 2.181 298 Q HA -0.064 4.276 4.340 0.000 0.000 0.205 298 Q C 2.049 178.023 176.000 -0.043 0.000 0.980 298 Q CA 1.002 56.784 55.803 -0.034 0.000 0.862 298 Q CB 0.021 28.727 28.738 -0.053 0.000 0.905 298 Q HN 0.355 nan 8.270 nan 0.000 0.429 299 L N -0.320 120.876 121.223 -0.045 0.000 2.068 299 L HA -0.135 4.205 4.340 0.000 0.000 0.204 299 L C 2.315 179.189 176.870 0.007 0.000 1.076 299 L CA 0.594 55.418 54.840 -0.027 0.000 0.753 299 L CB -0.379 41.645 42.059 -0.059 0.000 0.910 299 L HN 0.294 nan 8.230 nan 0.000 0.439 300 L N -0.042 121.186 121.223 0.007 0.000 2.129 300 L HA -0.284 4.056 4.340 0.000 0.000 0.212 300 L C 1.978 178.864 176.870 0.028 0.000 1.087 300 L CA 1.286 56.141 54.840 0.025 0.000 0.757 300 L CB -0.646 41.435 42.059 0.037 0.000 0.896 300 L HN 0.316 nan 8.230 nan 0.000 0.434 301 D N -0.315 120.096 120.400 0.019 0.000 2.183 301 D HA -0.098 4.542 4.640 0.000 0.000 0.203 301 D C 2.341 178.662 176.300 0.035 0.000 0.969 301 D CA 0.837 54.850 54.000 0.021 0.000 0.842 301 D CB -0.035 40.769 40.800 0.007 0.000 0.957 301 D HN 0.234 nan 8.370 nan 0.000 0.484 302 L N 0.282 121.524 121.223 0.031 0.000 2.156 302 L HA -0.137 4.203 4.340 0.000 0.000 0.208 302 L C 2.420 179.366 176.870 0.127 0.000 1.095 302 L CA 0.751 55.631 54.840 0.067 0.000 0.770 302 L CB -0.296 41.783 42.059 0.035 0.000 0.914 302 L HN 0.060 nan 8.230 nan 0.000 0.439 303 Q N 0.078 119.927 119.800 0.081 0.000 2.103 303 Q HA -0.279 4.061 4.340 0.000 0.000 0.213 303 Q C -0.317 175.719 176.000 0.061 0.000 1.008 303 Q CA 2.716 58.556 55.803 0.061 0.000 0.879 303 Q CB -1.004 27.754 28.738 0.033 0.000 0.946 303 Q HN 0.367 nan 8.270 nan 0.000 0.413 304 P HA -0.196 nan 4.420 nan 0.000 0.213 304 P C 1.442 178.771 177.300 0.048 0.000 1.170 304 P CA 2.456 65.582 63.100 0.044 0.000 0.902 304 P CB -0.120 31.606 31.700 0.043 0.000 0.789 305 S N -2.437 113.319 115.700 0.093 0.000 2.387 305 S HA -0.061 4.409 4.470 0.000 0.000 0.221 305 S C 1.141 175.722 174.600 -0.032 0.000 1.041 305 S CA 0.620 58.846 58.200 0.044 0.000 0.959 305 S CB -1.318 61.939 63.200 0.095 0.000 0.843 305 S HN 0.194 nan 8.310 nan 0.000 0.488 306 H N 1.611 120.713 119.070 0.054 0.000 2.591 306 H HA 0.588 5.144 4.556 0.000 0.000 0.302 306 H C 0.006 175.398 175.328 0.107 0.000 1.163 306 H CA -0.402 55.700 56.048 0.091 0.000 1.049 306 H CB -0.234 29.594 29.762 0.111 0.000 1.543 306 H HN 0.301 nan 8.280 nan 0.000 0.523 307 S N 1.440 117.216 115.700 0.127 0.000 2.576 307 S HA 0.489 4.959 4.470 0.000 0.000 0.276 307 S C 0.257 174.880 174.600 0.037 0.000 1.339 307 S CA -0.107 58.128 58.200 0.059 0.000 1.039 307 S CB 0.261 63.466 63.200 0.007 0.000 0.902 307 S HN 0.613 nan 8.310 nan 0.000 0.516 308 S N 3.381 119.053 115.700 -0.047 0.000 2.587 308 S HA 0.519 4.989 4.470 0.000 0.000 0.269 308 S C -2.637 171.783 174.600 -0.300 0.000 1.154 308 S CA -0.975 57.166 58.200 -0.100 0.000 0.824 308 S CB 1.399 64.609 63.200 0.017 0.000 1.118 308 S HN 0.457 nan 8.310 nan 0.000 0.462 309 P HA -0.090 nan 4.420 nan 0.000 0.218 309 P C 1.020 178.027 177.300 -0.488 0.000 1.149 309 P CA 1.239 64.071 63.100 -0.446 0.000 0.817 309 P CB -0.290 31.161 31.700 -0.415 0.000 0.785 310 Y N -0.151 119.877 120.300 -0.454 0.000 2.181 310 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 310 Y C 2.837 178.080 175.900 -1.095 0.000 1.146 310 Y CA 0.239 57.887 58.100 -0.754 0.000 1.164 310 Y CB -0.992 36.787 38.460 -1.134 0.000 0.982 310 Y HN -0.126 nan 8.280 nan 0.000 0.515 311 L N -0.101 120.464 121.223 -1.097 0.000 2.005 311 L HA -0.214 4.126 4.340 0.000 0.000 0.207 311 L C 2.140 178.792 176.870 -0.362 0.000 1.072 311 L CA 1.128 55.407 54.840 -0.934 0.000 0.744 311 L CB -0.358 41.433 42.059 -0.446 0.000 0.895 311 L HN 0.183 nan 8.230 nan 0.000 0.433 312 I N 0.654 121.042 120.570 -0.303 0.000 2.194 312 I HA -0.300 3.870 4.170 0.000 0.000 0.246 312 I C 2.884 178.870 176.117 -0.217 0.000 1.093 312 I CA 1.602 62.766 61.300 -0.228 0.000 1.355 312 I CB -1.992 35.839 38.000 -0.281 0.000 1.046 312 I HN 0.355 nan 8.210 nan 0.000 0.413 313 A N 0.746 123.420 122.820 -0.244 0.000 1.877 313 A HA -0.254 4.066 4.320 0.000 0.000 0.216 313 A C 2.375 179.952 177.584 -0.012 0.000 1.186 313 A CA 1.461 53.416 52.037 -0.137 0.000 0.620 313 A CB -1.226 17.796 19.000 0.036 0.000 0.822 313 A HN 0.360 nan 8.150 nan 0.000 0.443 314 F N 0.450 120.321 119.950 -0.133 0.000 2.091 314 F HA -0.242 4.285 4.527 0.000 0.000 0.299 314 F C 2.087 177.828 175.800 -0.099 0.000 1.103 314 F CA 1.912 59.882 58.000 -0.049 0.000 1.228 314 F CB -0.167 38.848 39.000 0.025 0.000 0.984 314 F HN 0.162 nan 8.300 nan 0.000 0.477 315 L N -0.727 120.573 121.223 0.129 0.000 2.012 315 L HA -0.282 4.058 4.340 0.000 0.000 0.210 315 L C 2.328 179.058 176.870 -0.234 0.000 1.073 315 L CA 1.286 56.050 54.840 -0.126 0.000 0.748 315 L CB -0.989 40.995 42.059 -0.126 0.000 0.891 315 L HN 0.015 nan 8.230 nan 0.000 0.431 316 V N -0.190 119.697 119.914 -0.046 0.000 2.324 316 V HA -0.336 3.784 4.120 0.000 0.000 0.250 316 V C 2.172 178.286 176.094 0.035 0.000 1.060 316 V CA 2.051 64.390 62.300 0.065 0.000 1.042 316 V CB -0.627 31.213 31.823 0.029 0.000 0.650 316 V HN 0.474 nan 8.190 nan 0.000 0.450 317 D N -0.067 120.315 120.400 -0.029 0.000 2.117 317 D HA -0.129 4.511 4.640 0.000 0.000 0.197 317 D C 2.125 178.377 176.300 -0.081 0.000 0.987 317 D CA 1.441 55.400 54.000 -0.068 0.000 0.829 317 D CB -0.156 40.531 40.800 -0.189 0.000 0.961 317 D HN 0.418 nan 8.370 nan 0.000 0.460 318 I N 0.223 120.722 120.570 -0.119 0.000 2.163 318 I HA -0.311 3.859 4.170 0.000 0.000 0.243 318 I C 2.347 178.430 176.117 -0.056 0.000 1.085 318 I CA 1.183 62.427 61.300 -0.094 0.000 1.347 318 I CB -0.435 37.488 38.000 -0.128 0.000 1.044 318 I HN 0.054 nan 8.210 nan 0.000 0.408 319 Y N 0.576 120.883 120.300 0.011 0.000 2.207 319 Y HA -0.307 4.244 4.550 0.000 0.000 0.287 319 Y C 2.721 178.580 175.900 -0.069 0.000 1.156 319 Y CA 1.311 59.395 58.100 -0.027 0.000 1.182 319 Y CB -0.225 38.215 38.460 -0.032 0.000 0.979 319 Y HN 0.247 nan 8.280 nan 0.000 0.521 320 E N 0.381 120.634 120.200 0.090 0.000 2.106 320 E HA -0.247 4.103 4.350 0.000 0.000 0.192 320 E C 1.623 178.213 176.600 -0.017 0.000 0.984 320 E CA 1.262 57.662 56.400 0.000 0.000 0.806 320 E CB -0.075 29.642 29.700 0.028 0.000 0.750 320 E HN 0.340 nan 8.360 nan 0.000 0.458 321 D N -0.106 120.296 120.400 0.004 0.000 2.144 321 D HA -0.145 4.495 4.640 0.000 0.000 0.200 321 D C 1.967 178.268 176.300 0.003 0.000 0.978 321 D CA 1.092 55.095 54.000 0.005 0.000 0.833 321 D CB 0.037 40.842 40.800 0.007 0.000 0.961 321 D HN 0.233 nan 8.370 nan 0.000 0.470 322 M N -0.442 119.167 119.600 0.015 0.000 2.059 322 M HA -0.130 4.350 4.480 0.000 0.000 0.259 322 M C 2.393 178.673 176.300 -0.033 0.000 1.072 322 M CA 1.105 56.413 55.300 0.014 0.000 1.117 322 M CB -0.411 32.227 32.600 0.065 0.000 1.320 322 M HN 0.050 nan 8.290 nan 0.000 0.408 323 L N -0.275 120.882 121.223 -0.109 0.000 2.129 323 L HA -0.226 4.114 4.340 0.000 0.000 0.212 323 L C 2.326 179.129 176.870 -0.110 0.000 1.087 323 L CA 1.160 55.853 54.840 -0.246 0.000 0.757 323 L CB -0.731 40.895 42.059 -0.722 0.000 0.896 323 L HN 0.300 nan 8.230 nan 0.000 0.434 324 E N 0.370 120.547 120.200 -0.039 0.000 2.150 324 E HA -0.115 4.235 4.350 0.000 0.000 0.193 324 E C 0.861 177.486 176.600 0.040 0.000 0.985 324 E CA 0.763 57.199 56.400 0.059 0.000 0.814 324 E CB 0.112 29.841 29.700 0.049 0.000 0.752 324 E HN 0.372 nan 8.360 nan 0.000 0.466 325 N N 0.725 119.434 118.700 0.015 0.000 2.714 325 N HA 0.040 4.780 4.740 0.000 0.000 0.298 325 N C -0.651 174.865 175.510 0.009 0.000 1.298 325 N CA 0.710 53.766 53.050 0.011 0.000 1.007 325 N CB 0.522 39.010 38.487 0.002 0.000 1.318 325 N HN 0.191 nan 8.380 nan 0.000 0.516 326 Q N -0.429 119.382 119.800 0.017 0.000 2.402 326 Q HA -0.212 4.128 4.340 0.000 0.000 0.370 326 Q C 0.858 176.861 176.000 0.005 0.000 1.334 326 Q CA 1.044 56.856 55.803 0.016 0.000 1.151 326 Q CB -2.932 25.817 28.738 0.018 0.000 1.324 326 Q HN 0.713 nan 8.270 nan 0.000 0.332 327 C N -1.378 117.920 119.300 -0.002 0.000 2.560 327 C HA 0.842 5.303 4.460 0.000 0.000 0.334 327 C C 0.872 175.860 174.990 -0.003 0.000 1.404 327 C CA -0.204 58.813 59.018 -0.002 0.000 2.410 327 C CB 0.614 28.354 27.740 0.001 0.000 2.268 327 C HN 1.370 nan 8.230 nan 0.000 0.673 328 D N 0.881 121.280 120.400 -0.002 0.000 2.264 328 D HA 0.415 5.055 4.640 0.000 0.000 0.250 328 D C 0.306 176.600 176.300 -0.010 0.000 1.113 328 D CA -0.194 53.804 54.000 -0.004 0.000 0.871 328 D CB -0.030 40.770 40.800 -0.001 0.000 1.167 328 D HN 0.829 nan 8.370 nan 0.000 0.447 329 N N 0.628 119.320 118.700 -0.014 0.000 2.921 329 N HA -0.152 4.588 4.740 0.000 0.000 0.248 329 N C 1.158 176.647 175.510 -0.034 0.000 1.118 329 N CA 0.790 53.826 53.050 -0.024 0.000 0.740 329 N CB -1.059 37.411 38.487 -0.028 0.000 1.091 329 N HN 0.655 nan 8.380 nan 0.000 0.553 330 K N 1.725 122.110 120.400 -0.026 0.000 2.044 330 K HA -0.259 4.061 4.320 0.000 0.000 0.224 330 K C 1.806 178.381 176.600 -0.042 0.000 1.056 330 K CA 2.554 58.822 56.287 -0.030 0.000 0.962 330 K CB -0.350 32.148 32.500 -0.003 0.000 0.730 330 K HN 0.368 nan 8.250 nan 0.000 0.453 331 E N 0.334 120.517 120.200 -0.028 0.000 2.118 331 E HA -0.211 4.139 4.350 0.000 0.000 0.195 331 E C 1.663 178.228 176.600 -0.058 0.000 0.992 331 E CA 2.104 58.485 56.400 -0.032 0.000 0.804 331 E CB -0.533 29.154 29.700 -0.022 0.000 0.741 331 E HN 0.500 nan 8.360 nan 0.000 0.458 332 D N -0.889 119.472 120.400 -0.064 0.000 2.117 332 D HA -0.123 4.517 4.640 0.000 0.000 0.198 332 D C 1.802 178.015 176.300 -0.144 0.000 0.982 332 D CA 1.273 55.221 54.000 -0.086 0.000 0.828 332 D CB -0.047 40.712 40.800 -0.069 0.000 0.967 332 D HN 0.191 nan 8.370 nan 0.000 0.464 333 I N 0.588 121.066 120.570 -0.153 0.000 2.179 333 I HA -0.172 3.998 4.170 0.000 0.000 0.242 333 I C 2.431 178.381 176.117 -0.278 0.000 1.088 333 I CA 0.651 61.801 61.300 -0.250 0.000 1.357 333 I CB -1.219 36.694 38.000 -0.145 0.000 1.051 333 I HN 0.234 nan 8.210 nan 0.000 0.409 334 L N 1.656 122.778 121.223 -0.168 0.000 2.089 334 L HA -0.237 4.103 4.340 0.000 0.000 0.213 334 L C 2.108 178.902 176.870 -0.127 0.000 1.079 334 L CA 1.944 56.710 54.840 -0.125 0.000 0.758 334 L CB -0.912 41.112 42.059 -0.058 0.000 0.891 334 L HN 0.261 nan 8.230 nan 0.000 0.433 335 N N -0.200 118.419 118.700 -0.135 0.000 2.188 335 N HA -0.158 4.582 4.740 0.000 0.000 0.184 335 N C 1.737 177.149 175.510 -0.164 0.000 1.018 335 N CA 1.313 54.292 53.050 -0.119 0.000 0.858 335 N CB -0.127 38.302 38.487 -0.097 0.000 0.989 335 N HN 0.513 nan 8.380 nan 0.000 0.426 336 K N 0.979 121.208 120.400 -0.284 0.000 2.097 336 K HA -0.012 4.308 4.320 0.000 0.000 0.206 336 K C 2.104 178.528 176.600 -0.294 0.000 1.049 336 K CA 1.115 57.170 56.287 -0.387 0.000 0.933 336 K CB -0.035 31.968 32.500 -0.829 0.000 0.717 336 K HN 0.100 nan 8.250 nan 0.000 0.442 337 A N 1.582 124.240 122.820 -0.270 0.000 1.841 337 A HA -0.117 4.203 4.320 0.000 0.000 0.214 337 A C 2.151 179.722 177.584 -0.022 0.000 1.195 337 A CA 1.140 53.164 52.037 -0.022 0.000 0.611 337 A CB -0.734 18.272 19.000 0.011 0.000 0.835 337 A HN 0.134 nan 8.150 nan 0.000 0.443 338 L N -0.580 120.614 121.223 -0.047 0.000 2.043 338 L HA -0.253 4.088 4.340 0.000 0.000 0.212 338 L C 2.649 179.496 176.870 -0.039 0.000 1.075 338 L CA 1.796 56.617 54.840 -0.032 0.000 0.752 338 L CB -0.717 41.322 42.059 -0.034 0.000 0.891 338 L HN 0.491 nan 8.230 nan 0.000 0.432 339 E N 0.128 120.294 120.200 -0.055 0.000 2.085 339 E HA -0.239 4.111 4.350 0.000 0.000 0.194 339 E C 2.348 178.915 176.600 -0.056 0.000 0.994 339 E CA 1.281 57.650 56.400 -0.052 0.000 0.801 339 E CB -0.125 29.539 29.700 -0.060 0.000 0.743 339 E HN 0.487 nan 8.360 nan 0.000 0.453 340 L N 0.007 121.198 121.223 -0.053 0.000 2.072 340 L HA -0.188 4.152 4.340 0.000 0.000 0.205 340 L C 2.712 179.481 176.870 -0.168 0.000 1.079 340 L CA 0.572 55.359 54.840 -0.089 0.000 0.752 340 L CB -0.324 41.712 42.059 -0.038 0.000 0.906 340 L HN 0.290 nan 8.230 nan 0.000 0.436 341 C N 0.021 119.248 119.300 -0.123 0.000 2.398 341 C HA -0.206 4.255 4.460 0.000 0.000 0.276 341 C C 2.814 177.753 174.990 -0.085 0.000 1.222 341 C CA 1.295 60.244 59.018 -0.115 0.000 1.746 341 C CB -0.607 27.151 27.740 0.030 0.000 2.039 341 C HN 0.525 nan 8.230 nan 0.000 0.470 342 E N 0.889 121.061 120.200 -0.048 0.000 2.106 342 E HA -0.099 4.251 4.350 0.000 0.000 0.192 342 E C 1.778 178.345 176.600 -0.056 0.000 0.984 342 E CA 1.222 57.607 56.400 -0.025 0.000 0.806 342 E CB -0.421 29.268 29.700 -0.018 0.000 0.750 342 E HN 0.635 nan 8.360 nan 0.000 0.458 343 I N 0.020 120.534 120.570 -0.094 0.000 2.286 343 I HA -0.263 3.908 4.170 0.000 0.000 0.248 343 I C 2.250 178.280 176.117 -0.145 0.000 1.115 343 I CA 0.770 62.008 61.300 -0.104 0.000 1.392 343 I CB -0.223 37.711 38.000 -0.111 0.000 1.065 343 I HN 0.149 nan 8.210 nan 0.000 0.418 344 L N 0.372 121.442 121.223 -0.255 0.000 2.005 344 L HA -0.192 4.148 4.340 0.000 0.000 0.207 344 L C 2.881 179.674 176.870 -0.128 0.000 1.072 344 L CA 1.444 56.058 54.840 -0.377 0.000 0.744 344 L CB -0.678 40.770 42.059 -1.017 0.000 0.895 344 L HN 0.233 nan 8.230 nan 0.000 0.433 345 A N -0.177 122.637 122.820 -0.010 0.000 1.851 345 A HA -0.265 4.055 4.320 0.000 0.000 0.216 345 A C 2.503 180.130 177.584 0.072 0.000 1.195 345 A CA 2.386 54.507 52.037 0.141 0.000 0.622 345 A CB -0.700 18.393 19.000 0.154 0.000 0.831 345 A HN 0.206 nan 8.150 nan 0.000 0.444 346 K N -0.364 120.050 120.400 0.023 0.000 2.097 346 K HA -0.106 4.214 4.320 0.000 0.000 0.205 346 K C 1.761 178.360 176.600 -0.001 0.000 1.050 346 K CA 1.972 58.265 56.287 0.011 0.000 0.938 346 K CB -0.350 32.149 32.500 -0.002 0.000 0.718 346 K HN 0.937 nan 8.250 nan 0.000 0.442 347 E N -3.169 117.018 120.200 -0.022 0.000 2.614 347 E HA 0.178 4.528 4.350 0.000 0.000 0.201 347 E C 1.719 178.292 176.600 -0.044 0.000 0.889 347 E CA -0.462 55.920 56.400 -0.029 0.000 1.564 347 E CB 0.157 29.836 29.700 -0.035 0.000 1.623 347 E HN -0.015 nan 8.360 nan 0.000 0.898 348 K N 0.691 121.046 120.400 -0.075 0.000 2.211 348 K HA 0.054 4.374 4.320 0.000 0.000 0.201 348 K C 0.186 176.739 176.600 -0.079 0.000 1.052 348 K CA 0.971 57.198 56.287 -0.100 0.000 0.973 348 K CB 0.299 32.705 32.500 -0.157 0.000 0.766 348 K HN 0.062 nan 8.250 nan 0.000 0.466 349 D N 0.432 120.813 120.400 -0.033 0.000 2.997 349 D HA 0.025 4.665 4.640 0.000 0.000 0.362 349 D C 0.757 177.160 176.300 0.171 0.000 1.298 349 D CA 0.052 54.100 54.000 0.081 0.000 0.756 349 D CB 0.274 41.182 40.800 0.181 0.000 1.216 349 D HN 0.062 nan 8.370 nan 0.000 0.496 350 T N -1.525 113.087 114.554 0.096 0.000 2.721 350 T HA -0.249 4.101 4.350 0.000 0.000 0.268 350 T C 2.057 176.825 174.700 0.113 0.000 1.038 350 T CA 0.816 62.976 62.100 0.100 0.000 1.145 350 T CB -0.335 68.565 68.868 0.052 0.000 0.858 350 T HN 0.416 nan 8.240 nan 0.000 0.459 351 I N 0.310 120.940 120.570 0.099 0.000 2.567 351 I HA -0.036 4.134 4.170 0.000 0.000 0.257 351 I C 2.230 178.400 176.117 0.088 0.000 1.184 351 I CA 1.082 62.428 61.300 0.076 0.000 1.451 351 I CB -0.017 38.017 38.000 0.057 0.000 1.089 351 I HN 0.123 nan 8.210 nan 0.000 0.441 352 R N 0.298 120.892 120.500 0.156 0.000 2.586 352 R HA 0.071 4.411 4.340 0.000 0.000 0.336 352 R C 1.758 178.202 176.300 0.239 0.000 1.060 352 R CA -0.109 56.073 56.100 0.137 0.000 1.079 352 R CB 0.227 30.567 30.300 0.066 0.000 1.317 352 R HN 0.385 nan 8.270 nan 0.000 0.568 353 K N 0.652 121.189 120.400 0.229 0.000 2.034 353 K HA -0.229 4.091 4.320 0.000 0.000 0.214 353 K C 0.983 177.694 176.600 0.186 0.000 1.051 353 K CA 1.750 58.173 56.287 0.227 0.000 0.931 353 K CB -0.118 32.465 32.500 0.138 0.000 0.715 353 K HN 0.196 nan 8.250 nan 0.000 0.446 354 E N -0.226 120.048 120.200 0.124 0.000 2.153 354 E HA -0.203 4.147 4.350 0.000 0.000 0.194 354 E C 1.965 178.632 176.600 0.112 0.000 0.988 354 E CA 1.120 57.578 56.400 0.096 0.000 0.811 354 E CB -0.249 29.483 29.700 0.053 0.000 0.746 354 E HN 0.427 nan 8.360 nan 0.000 0.466 355 Y N -0.029 120.248 120.300 -0.037 0.000 2.163 355 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 355 Y C 1.636 177.506 175.900 -0.051 0.000 1.136 355 Y CA 1.474 59.503 58.100 -0.119 0.000 1.147 355 Y CB -0.528 37.708 38.460 -0.373 0.000 0.987 355 Y HN 0.032 nan 8.280 nan 0.000 0.509 356 W N 0.744 122.035 121.300 -0.015 0.000 2.358 356 W HA -0.143 4.517 4.660 0.000 0.000 0.303 356 W C 2.456 178.909 176.519 -0.111 0.000 1.208 356 W CA 0.954 58.226 57.345 -0.122 0.000 1.274 356 W CB -0.170 29.296 29.460 0.011 0.000 1.138 356 W HN -0.155 nan 8.180 nan 0.000 0.515 357 R N -0.381 120.226 120.500 0.179 0.000 2.096 357 R HA -0.207 4.133 4.340 0.000 0.000 0.235 357 R C 1.958 178.294 176.300 0.061 0.000 1.127 357 R CA 1.602 57.766 56.100 0.107 0.000 0.968 357 R CB -1.400 28.960 30.300 0.101 0.000 0.861 357 R HN 0.397 nan 8.270 nan 0.000 0.440 358 Y N 1.378 121.622 120.300 -0.094 0.000 2.200 358 Y HA -0.133 4.418 4.550 0.000 0.000 0.290 358 Y C 2.059 177.859 175.900 -0.166 0.000 1.137 358 Y CA 1.053 59.074 58.100 -0.132 0.000 1.163 358 Y CB -0.188 38.172 38.460 -0.167 0.000 0.988 358 Y HN -0.166 nan 8.280 nan 0.000 0.518 359 I N 0.686 120.976 120.570 -0.467 0.000 2.252 359 I HA -0.183 3.987 4.170 0.000 0.000 0.245 359 I C 2.661 178.642 176.117 -0.228 0.000 1.102 359 I CA 1.505 62.519 61.300 -0.478 0.000 1.385 359 I CB -1.940 35.881 38.000 -0.297 0.000 1.064 359 I HN 0.436 nan 8.210 nan 0.000 0.414 360 G N 0.944 109.690 108.800 -0.089 0.000 2.459 360 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 360 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 360 G C 1.850 176.710 174.900 -0.068 0.000 1.183 360 G CA 0.438 45.516 45.100 -0.037 0.000 0.776 360 G HN 0.309 nan 8.290 nan 0.000 0.552 361 R N 0.357 120.805 120.500 -0.086 0.000 2.105 361 R HA -0.063 4.277 4.340 0.000 0.000 0.239 361 R C 2.978 179.207 176.300 -0.118 0.000 1.135 361 R CA 1.430 57.485 56.100 -0.076 0.000 0.967 361 R CB -0.400 29.871 30.300 -0.048 0.000 0.861 361 R HN 0.332 nan 8.270 nan 0.000 0.442 362 S N 1.214 116.779 115.700 -0.225 0.000 2.368 362 S HA -0.073 4.397 4.470 0.000 0.000 0.225 362 S C 2.003 176.533 174.600 -0.117 0.000 1.030 362 S CA 1.003 59.063 58.200 -0.234 0.000 0.999 362 S CB -0.147 62.804 63.200 -0.415 0.000 0.844 362 S HN 0.215 nan 8.310 nan 0.000 0.459 363 L N 1.282 122.472 121.223 -0.056 0.000 2.056 363 L HA -0.131 4.209 4.340 0.000 0.000 0.207 363 L C 2.908 179.835 176.870 0.095 0.000 1.078 363 L CA 0.995 55.888 54.840 0.088 0.000 0.749 363 L CB -0.547 41.559 42.059 0.078 0.000 0.901 363 L HN 0.284 nan 8.230 nan 0.000 0.433 364 Q N 0.244 120.053 119.800 0.015 0.000 1.985 364 Q HA -0.215 4.125 4.340 0.000 0.000 0.207 364 Q C 2.374 178.363 176.000 -0.019 0.000 0.996 364 Q CA 2.267 58.073 55.803 0.004 0.000 0.851 364 Q CB -0.470 28.259 28.738 -0.015 0.000 0.921 364 Q HN 0.604 nan 8.270 nan 0.000 0.418 365 S N -0.326 115.344 115.700 -0.050 0.000 2.603 365 S HA -0.020 4.450 4.470 0.000 0.000 0.229 365 S C 1.499 176.026 174.600 -0.121 0.000 0.972 365 S CA 0.829 58.988 58.200 -0.068 0.000 0.935 365 S CB 0.115 63.278 63.200 -0.061 0.000 0.769 365 S HN 0.228 nan 8.310 nan 0.000 0.536 366 K N 0.380 120.663 120.400 -0.196 0.000 2.391 366 K HA 0.164 4.484 4.320 0.000 0.000 0.197 366 K C -0.597 175.626 176.600 -0.628 0.000 1.087 366 K CA 0.085 56.119 56.287 -0.422 0.000 1.012 366 K CB 0.389 32.557 32.500 -0.554 0.000 0.925 366 K HN 0.534 nan 8.250 nan 0.000 0.547 367 H N -0.430 118.624 119.070 -0.026 0.000 2.429 367 H HA 0.380 4.936 4.556 0.000 0.000 0.231 367 H C -1.276 174.039 175.328 -0.023 0.000 1.416 367 H CA -0.502 55.533 56.048 -0.021 0.000 1.443 367 H CB 1.343 31.093 29.762 -0.020 0.000 1.591 367 H HN -0.083 nan 8.280 nan 0.000 0.507 368 S N 0.000 115.724 115.700 0.039 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.213 58.200 0.022 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