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 1n4p_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 0.000 175.814 175.800 0.023 0.000 0.967 55 F CA 0.000 58.011 58.000 0.018 0.000 1.383 55 F CB 0.000 39.011 39.000 0.018 0.000 1.145 56 L N 2.335 123.714 121.223 0.260 0.000 2.363 56 L HA 0.433 4.774 4.340 0.001 0.000 0.286 56 L C 0.497 177.489 176.870 0.203 0.000 1.106 56 L CA 0.020 54.950 54.840 0.150 0.000 0.859 56 L CB -0.018 42.069 42.059 0.047 0.000 1.223 56 L HN 0.293 nan 8.230 nan 0.000 0.446 57 S N 3.743 119.538 115.700 0.158 0.000 2.558 57 S HA 0.043 4.514 4.470 0.001 0.000 0.288 57 S C 1.508 176.155 174.600 0.079 0.000 1.318 57 S CA -0.232 58.032 58.200 0.105 0.000 1.056 57 S CB 0.373 63.609 63.200 0.060 0.000 0.853 57 S HN 0.717 nan 8.310 nan 0.000 0.505 58 L N 3.073 124.234 121.223 -0.104 0.000 2.265 58 L HA -0.054 4.287 4.340 0.001 0.000 0.215 58 L C 1.076 177.695 176.870 -0.419 0.000 1.117 58 L CA 1.187 55.729 54.840 -0.496 0.000 0.782 58 L CB -0.227 41.618 42.059 -0.357 0.000 0.914 58 L HN 0.654 nan 8.230 nan 0.000 0.441 59 D N -1.748 118.555 120.400 -0.160 0.000 2.395 59 D HA 0.022 4.663 4.640 0.001 0.000 0.213 59 D C 0.662 176.951 176.300 -0.019 0.000 1.110 59 D CA 0.039 53.986 54.000 -0.088 0.000 0.835 59 D CB 0.415 41.185 40.800 -0.050 0.000 0.965 59 D HN -0.046 nan 8.370 nan 0.000 0.505 60 S N 1.249 116.965 115.700 0.027 0.000 2.562 60 S HA 0.087 4.557 4.470 0.001 0.000 0.281 60 S C -1.079 173.568 174.600 0.079 0.000 1.333 60 S CA -1.250 56.990 58.200 0.068 0.000 1.052 60 S CB 0.978 64.241 63.200 0.106 0.000 0.884 60 S HN -0.012 nan 8.310 nan 0.000 0.506 61 P HA -0.074 nan 4.420 nan 0.000 0.218 61 P C 0.842 178.173 177.300 0.051 0.000 1.148 61 P CA 1.307 64.432 63.100 0.043 0.000 0.822 61 P CB -0.437 31.277 31.700 0.024 0.000 0.784 62 T N -5.074 109.508 114.554 0.047 0.000 3.244 62 T HA 0.088 4.439 4.350 0.001 0.000 0.254 62 T C 0.388 175.102 174.700 0.023 0.000 1.024 62 T CA -0.778 61.334 62.100 0.020 0.000 0.920 62 T CB -1.317 67.543 68.868 -0.013 0.000 1.042 62 T HN -0.017 nan 8.240 nan 0.000 0.572 63 Y N 1.819 122.095 120.300 -0.041 0.000 2.578 63 Y HA 0.388 4.939 4.550 0.001 0.000 0.339 63 Y C -0.515 175.342 175.900 -0.072 0.000 1.231 63 Y CA -0.188 57.877 58.100 -0.058 0.000 1.461 63 Y CB 0.512 38.946 38.460 -0.042 0.000 1.323 63 Y HN 0.058 nan 8.280 nan 0.000 0.590 64 V N 7.527 126.872 119.914 -0.949 0.000 2.638 64 V HA 0.234 4.355 4.120 0.001 0.000 0.306 64 V C -0.299 175.265 176.094 -0.883 0.000 1.052 64 V CA -1.274 60.640 62.300 -0.642 0.000 0.885 64 V CB 1.635 33.211 31.823 -0.413 0.000 0.999 64 V HN 0.715 nan 8.190 nan 0.000 0.424 65 L N 3.407 124.397 121.223 -0.388 0.000 2.499 65 L HA 0.080 4.420 4.340 0.001 0.000 0.281 65 L C 1.174 177.820 176.870 -0.374 0.000 1.234 65 L CA 0.313 55.030 54.840 -0.205 0.000 0.839 65 L CB 0.118 42.181 42.059 0.006 0.000 1.104 65 L HN 0.694 nan 8.230 nan 0.000 0.500 66 Y N 1.051 121.077 120.300 -0.458 0.000 2.274 66 Y HA -0.234 4.317 4.550 0.001 0.000 0.290 66 Y C 2.513 178.001 175.900 -0.686 0.000 1.145 66 Y CA 1.522 59.126 58.100 -0.827 0.000 1.203 66 Y CB -0.248 37.318 38.460 -1.491 0.000 0.984 66 Y HN 0.565 nan 8.280 nan 0.000 0.533 67 R N 0.017 120.393 120.500 -0.207 0.000 2.193 67 R HA -0.119 4.222 4.340 0.001 0.000 0.229 67 R C 0.294 176.612 176.300 0.030 0.000 1.110 67 R CA 1.946 58.092 56.100 0.077 0.000 0.988 67 R CB -0.270 30.146 30.300 0.193 0.000 0.871 67 R HN 0.167 nan 8.270 nan 0.000 0.458 68 D N 0.352 120.716 120.400 -0.059 0.000 2.402 68 D HA 0.108 4.748 4.640 0.001 0.000 0.216 68 D C -0.307 175.947 176.300 -0.076 0.000 1.128 68 D CA 0.023 53.993 54.000 -0.050 0.000 0.833 68 D CB 0.389 41.152 40.800 -0.062 0.000 0.971 68 D HN 0.205 nan 8.370 nan 0.000 0.503 69 R N 0.394 120.844 120.500 -0.083 0.000 2.312 69 R HA 0.515 4.856 4.340 0.001 0.000 0.311 69 R C 1.038 177.370 176.300 0.054 0.000 1.004 69 R CA -0.324 55.751 56.100 -0.041 0.000 0.902 69 R CB 1.677 31.954 30.300 -0.038 0.000 1.073 69 R HN -0.115 nan 8.270 nan 0.000 0.457 70 A N 3.378 126.207 122.820 0.015 0.000 1.883 70 A HA -0.221 4.099 4.320 0.001 0.000 0.217 70 A C 1.435 179.024 177.584 0.008 0.000 1.186 70 A CA 1.543 53.588 52.037 0.014 0.000 0.624 70 A CB -0.235 18.756 19.000 -0.014 0.000 0.822 70 A HN 0.800 nan 8.150 nan 0.000 0.444 71 E N -1.463 118.719 120.200 -0.030 0.000 2.401 71 E HA -0.183 4.167 4.350 0.001 0.000 0.199 71 E C 0.875 177.302 176.600 -0.288 0.000 1.023 71 E CA 1.003 57.301 56.400 -0.170 0.000 0.859 71 E CB -0.357 29.191 29.700 -0.254 0.000 0.780 71 E HN 0.904 nan 8.360 nan 0.000 0.523 72 W N -0.276 121.028 121.300 0.006 0.000 3.008 72 W HA 0.521 5.182 4.660 0.001 0.000 0.355 72 W C 1.818 178.412 176.519 0.124 0.000 1.095 72 W CA -0.018 57.372 57.345 0.074 0.000 1.738 72 W CB 0.201 29.667 29.460 0.010 0.000 1.091 72 W HN 0.071 nan 8.180 nan 0.000 0.574 73 A N 1.147 124.094 122.820 0.212 0.000 1.986 73 A HA -0.274 4.047 4.320 0.001 0.000 0.220 73 A C 1.890 179.562 177.584 0.148 0.000 1.171 73 A CA 2.259 54.395 52.037 0.166 0.000 0.640 73 A CB -0.702 18.350 19.000 0.087 0.000 0.811 73 A HN 0.453 nan 8.150 nan 0.000 0.451 74 D N -1.006 119.463 120.400 0.115 0.000 2.317 74 D HA -0.036 4.605 4.640 0.001 0.000 0.211 74 D C 0.537 176.904 176.300 0.112 0.000 0.966 74 D CA 0.326 54.375 54.000 0.081 0.000 0.876 74 D CB -0.170 40.648 40.800 0.030 0.000 0.927 74 D HN 0.284 nan 8.370 nan 0.000 0.519 75 I N 2.183 122.878 120.570 0.208 0.000 2.396 75 I HA 0.128 4.298 4.170 0.001 0.000 0.292 75 I C -0.087 176.108 176.117 0.129 0.000 0.999 75 I CA -0.504 60.922 61.300 0.208 0.000 1.310 75 I CB 1.405 39.647 38.000 0.405 0.000 1.404 75 I HN -0.170 nan 8.210 nan 0.000 0.496 76 D N 8.306 128.710 120.400 0.007 0.000 2.359 76 D HA 0.264 4.905 4.640 0.001 0.000 0.230 76 D C -2.043 174.122 176.300 -0.224 0.000 1.118 76 D CA -1.038 52.920 54.000 -0.069 0.000 0.844 76 D CB 1.216 41.992 40.800 -0.040 0.000 1.059 76 D HN 0.261 nan 8.370 nan 0.000 0.493 77 P HA -0.031 nan 4.420 nan 0.000 0.266 77 P C -0.329 176.794 177.300 -0.295 0.000 1.193 77 P CA -0.203 62.522 63.100 -0.625 0.000 0.770 77 P CB 0.968 32.216 31.700 -0.755 0.000 0.836 78 V N 5.264 125.027 119.914 -0.251 0.000 2.357 78 V HA 0.310 4.431 4.120 0.001 0.000 0.284 78 V C -1.691 174.347 176.094 -0.094 0.000 1.018 78 V CA -1.806 60.409 62.300 -0.142 0.000 0.841 78 V CB 1.350 33.096 31.823 -0.129 0.000 0.991 78 V HN 0.610 nan 8.190 nan 0.000 0.437 79 P HA 0.261 nan 4.420 nan 0.000 0.279 79 P C -1.208 176.089 177.300 -0.005 0.000 1.252 79 P CA -0.663 62.425 63.100 -0.020 0.000 0.811 79 P CB 1.329 33.023 31.700 -0.009 0.000 1.035 80 Q N 2.110 121.918 119.800 0.015 0.000 2.256 80 Q HA 0.312 4.653 4.340 0.001 0.000 0.254 80 Q C -1.001 175.014 176.000 0.025 0.000 0.916 80 Q CA -0.531 55.284 55.803 0.021 0.000 0.932 80 Q CB 0.238 28.995 28.738 0.033 0.000 1.207 80 Q HN 0.412 nan 8.270 nan 0.000 0.426 81 N N 2.152 120.863 118.700 0.018 0.000 2.448 81 N HA 0.216 4.957 4.740 0.001 0.000 0.279 81 N C -1.097 174.423 175.510 0.017 0.000 1.025 81 N CA -0.715 52.346 53.050 0.017 0.000 0.898 81 N CB 1.631 40.124 38.487 0.010 0.000 1.303 81 N HN 0.455 nan 8.380 nan 0.000 0.495 82 D N 1.677 122.088 120.400 0.018 0.000 2.328 82 D HA 0.154 4.794 4.640 0.001 0.000 0.226 82 D C 0.898 177.204 176.300 0.009 0.000 1.066 82 D CA 0.773 54.782 54.000 0.015 0.000 0.861 82 D CB -0.069 40.739 40.800 0.014 0.000 0.912 82 D HN 0.870 nan 8.370 nan 0.000 0.521 83 G N 2.281 111.086 108.800 0.009 0.000 2.760 83 G HA2 -0.233 3.727 3.960 0.001 0.000 0.246 83 G HA3 -0.233 3.727 3.960 0.001 0.000 0.246 83 G C -1.344 173.558 174.900 0.004 0.000 1.359 83 G CA -0.259 44.845 45.100 0.006 0.000 0.861 83 G HN -0.001 nan 8.290 nan 0.000 0.541 84 P HA -0.010 nan 4.420 nan 0.000 0.215 84 P C 0.785 178.085 177.300 -0.000 0.000 1.157 84 P CA 1.891 64.992 63.100 0.002 0.000 0.874 84 P CB -0.043 31.657 31.700 0.001 0.000 0.790 85 S N 1.490 117.190 115.700 -0.001 0.000 2.399 85 S HA 0.334 4.804 4.470 0.001 0.000 0.215 85 S C -2.265 172.333 174.600 -0.004 0.000 1.456 85 S CA -0.937 57.261 58.200 -0.003 0.000 1.199 85 S CB 0.930 64.128 63.200 -0.003 0.000 1.063 85 S HN 0.203 nan 8.310 nan 0.000 0.476 86 P HA 0.291 nan 4.420 nan 0.000 0.271 86 P C -0.794 176.499 177.300 -0.012 0.000 1.218 86 P CA -0.286 62.810 63.100 -0.006 0.000 0.780 86 P CB 0.786 32.481 31.700 -0.007 0.000 0.901 87 V N 2.641 122.548 119.914 -0.011 0.000 2.555 87 V HA 0.112 4.232 4.120 0.001 0.000 0.302 87 V C 0.579 176.661 176.094 -0.019 0.000 1.038 87 V CA -0.853 61.439 62.300 -0.014 0.000 0.887 87 V CB 1.625 33.443 31.823 -0.008 0.000 0.991 87 V HN 0.481 nan 8.190 nan 0.000 0.434 88 V N 2.651 122.549 119.914 -0.027 0.000 5.691 88 V HA -0.223 3.897 4.120 0.001 0.000 0.288 88 V C 0.489 176.552 176.094 -0.051 0.000 0.615 88 V CA 1.290 63.568 62.300 -0.037 0.000 0.619 88 V CB -1.648 30.160 31.823 -0.026 0.000 0.296 88 V HN 1.106 nan 8.190 nan 0.000 0.834 89 Q N 1.274 121.037 119.800 -0.061 0.000 2.267 89 Q HA 0.610 4.950 4.340 0.001 0.000 0.255 89 Q C -0.253 175.655 176.000 -0.154 0.000 0.923 89 Q CA -0.606 55.147 55.803 -0.083 0.000 0.925 89 Q CB 1.077 29.778 28.738 -0.062 0.000 1.195 89 Q HN 0.746 nan 8.270 nan 0.000 0.417 90 I N 5.379 125.805 120.570 -0.240 0.000 2.359 90 I HA 0.236 4.406 4.170 0.001 0.000 0.294 90 I C -0.086 175.635 176.117 -0.659 0.000 0.987 90 I CA -1.195 59.830 61.300 -0.459 0.000 1.225 90 I CB 1.068 38.710 38.000 -0.598 0.000 1.366 90 I HN 0.628 nan 8.210 nan 0.000 0.466 91 I N 4.371 124.623 120.570 -0.531 0.000 2.441 91 I HA 0.358 4.528 4.170 0.001 0.000 0.287 91 I C -1.056 174.707 176.117 -0.590 0.000 1.049 91 I CA 0.047 61.097 61.300 -0.416 0.000 1.381 91 I CB 0.063 37.937 38.000 -0.211 0.000 1.409 91 I HN 0.284 nan 8.210 nan 0.000 0.523 92 Y N 3.349 123.556 120.300 -0.155 0.000 2.446 92 Y HA 0.585 5.136 4.550 0.001 0.000 0.338 92 Y C 0.881 176.751 175.900 -0.049 0.000 1.055 92 Y CA -0.803 57.179 58.100 -0.196 0.000 1.101 92 Y CB 1.987 40.327 38.460 -0.200 0.000 1.221 92 Y HN 0.829 nan 8.280 nan 0.000 0.460 93 S N 0.727 116.537 115.700 0.184 0.000 2.600 93 S HA 0.090 4.560 4.470 0.001 0.000 0.265 93 S C 0.906 175.629 174.600 0.205 0.000 1.325 93 S CA -0.679 57.619 58.200 0.162 0.000 1.002 93 S CB 1.048 64.341 63.200 0.156 0.000 0.921 93 S HN 0.748 nan 8.310 nan 0.000 0.554 94 E N 1.122 121.413 120.200 0.151 0.000 2.070 94 E HA -0.184 4.166 4.350 0.001 0.000 0.197 94 E C 1.869 178.576 176.600 0.178 0.000 1.004 94 E CA 1.400 57.889 56.400 0.149 0.000 0.805 94 E CB -0.362 29.408 29.700 0.116 0.000 0.744 94 E HN 0.770 nan 8.360 nan 0.000 0.451 95 K N -0.301 120.200 120.400 0.169 0.000 2.032 95 K HA -0.155 4.165 4.320 0.001 0.000 0.209 95 K C 2.209 178.911 176.600 0.170 0.000 1.048 95 K CA 1.148 57.528 56.287 0.154 0.000 0.927 95 K CB -0.285 32.251 32.500 0.058 0.000 0.712 95 K HN 0.026 nan 8.250 nan 0.000 0.441 96 F N 1.342 121.338 119.950 0.076 0.000 2.075 96 F HA -0.212 4.316 4.527 0.001 0.000 0.297 96 F C 2.644 178.478 175.800 0.056 0.000 1.113 96 F CA 1.617 59.664 58.000 0.077 0.000 1.218 96 F CB -0.102 38.967 39.000 0.114 0.000 0.984 96 F HN -0.039 nan 8.300 nan 0.000 0.472 97 R N 0.279 121.012 120.500 0.389 0.000 2.105 97 R HA -0.232 4.109 4.340 0.001 0.000 0.239 97 R C 1.931 178.332 176.300 0.168 0.000 1.135 97 R CA 2.106 58.347 56.100 0.234 0.000 0.967 97 R CB -0.663 29.755 30.300 0.196 0.000 0.861 97 R HN 0.438 nan 8.270 nan 0.000 0.442 98 D N -0.623 119.878 120.400 0.167 0.000 2.097 98 D HA -0.138 4.502 4.640 0.001 0.000 0.195 98 D C 1.827 178.174 176.300 0.078 0.000 0.989 98 D CA 1.526 55.629 54.000 0.173 0.000 0.827 98 D CB 0.089 41.007 40.800 0.197 0.000 0.966 98 D HN 0.068 nan 8.370 nan 0.000 0.456 99 V N -0.254 119.624 119.914 -0.060 0.000 2.287 99 V HA -0.255 3.865 4.120 0.001 0.000 0.248 99 V C 2.012 177.848 176.094 -0.430 0.000 1.053 99 V CA 1.695 63.761 62.300 -0.390 0.000 1.027 99 V CB -0.795 30.765 31.823 -0.438 0.000 0.646 99 V HN 0.328 nan 8.190 nan 0.000 0.447 100 Y N 0.023 120.197 120.300 -0.210 0.000 2.439 100 Y HA -0.112 4.438 4.550 0.001 0.000 0.292 100 Y C 2.400 178.270 175.900 -0.050 0.000 1.130 100 Y CA 1.204 59.233 58.100 -0.119 0.000 1.254 100 Y CB -0.175 38.195 38.460 -0.150 0.000 1.000 100 Y HN 0.308 nan 8.280 nan 0.000 0.554 101 D N -1.322 119.101 120.400 0.038 0.000 2.183 101 D HA -0.167 4.473 4.640 0.001 0.000 0.203 101 D C 1.491 177.656 176.300 -0.224 0.000 0.969 101 D CA 1.345 55.311 54.000 -0.056 0.000 0.842 101 D CB -0.179 40.596 40.800 -0.042 0.000 0.957 101 D HN 0.360 nan 8.370 nan 0.000 0.484 102 Y N -0.597 119.557 120.300 -0.243 0.000 2.420 102 Y HA -0.031 4.519 4.550 0.001 0.000 0.292 102 Y C 1.976 177.683 175.900 -0.320 0.000 1.119 102 Y CA 0.167 58.068 58.100 -0.332 0.000 1.229 102 Y CB -0.278 37.788 38.460 -0.657 0.000 1.026 102 Y HN -0.099 nan 8.280 nan 0.000 0.554 103 F N 1.046 120.789 119.950 -0.345 0.000 2.102 103 F HA -0.184 4.344 4.527 0.001 0.000 0.298 103 F C 2.189 177.833 175.800 -0.259 0.000 1.105 103 F CA 1.541 59.326 58.000 -0.359 0.000 1.239 103 F CB -0.316 38.361 39.000 -0.539 0.000 0.991 103 F HN -0.183 nan 8.300 nan 0.000 0.474 104 R N 0.159 120.496 120.500 -0.272 0.000 2.105 104 R HA -0.142 4.199 4.340 0.001 0.000 0.239 104 R C 2.490 178.592 176.300 -0.331 0.000 1.135 104 R CA 1.280 57.200 56.100 -0.299 0.000 0.967 104 R CB -0.842 29.391 30.300 -0.112 0.000 0.861 104 R HN 0.411 nan 8.270 nan 0.000 0.442 105 A N 0.501 123.155 122.820 -0.276 0.000 1.858 105 A HA -0.135 4.186 4.320 0.001 0.000 0.216 105 A C 2.338 179.808 177.584 -0.191 0.000 1.190 105 A CA 1.560 53.474 52.037 -0.207 0.000 0.617 105 A CB -0.741 18.141 19.000 -0.197 0.000 0.827 105 A HN 0.126 nan 8.150 nan 0.000 0.443 106 V N 0.069 119.864 119.914 -0.198 0.000 2.332 106 V HA -0.256 3.865 4.120 0.001 0.000 0.248 106 V C 2.546 178.392 176.094 -0.413 0.000 1.055 106 V CA 1.890 64.093 62.300 -0.160 0.000 1.038 106 V CB -0.658 31.146 31.823 -0.030 0.000 0.651 106 V HN 0.554 nan 8.190 nan 0.000 0.450 107 L N -0.636 120.119 121.223 -0.779 0.000 2.027 107 L HA -0.239 4.101 4.340 0.001 0.000 0.206 107 L C 2.655 179.270 176.870 -0.425 0.000 1.074 107 L CA 1.978 56.280 54.840 -0.897 0.000 0.745 107 L CB -0.489 40.966 42.059 -1.007 0.000 0.898 107 L HN 0.399 nan 8.230 nan 0.000 0.433 108 Q N -0.046 119.567 119.800 -0.312 0.000 2.248 108 Q HA -0.214 4.126 4.340 0.001 0.000 0.208 108 Q C 1.729 177.664 176.000 -0.109 0.000 0.984 108 Q CA 1.462 57.163 55.803 -0.170 0.000 0.875 108 Q CB 0.173 28.827 28.738 -0.140 0.000 0.910 108 Q HN 0.438 nan 8.270 nan 0.000 0.433 109 R N -0.264 120.172 120.500 -0.106 0.000 2.362 109 R HA 0.037 4.378 4.340 0.001 0.000 0.227 109 R C -0.156 176.143 176.300 -0.002 0.000 0.905 109 R CA 0.350 56.426 56.100 -0.040 0.000 1.067 109 R CB 0.426 30.714 30.300 -0.021 0.000 1.078 109 R HN 0.124 nan 8.270 nan 0.000 0.516 110 D N 2.845 123.237 120.400 -0.014 0.000 2.701 110 D HA -0.205 4.435 4.640 0.001 0.000 0.235 110 D C -0.469 175.940 176.300 0.182 0.000 1.155 110 D CA 0.831 54.901 54.000 0.117 0.000 0.649 110 D CB -0.791 40.073 40.800 0.107 0.000 1.050 110 D HN 0.420 nan 8.370 nan 0.000 0.425 111 E N 0.620 120.927 120.200 0.179 0.000 2.220 111 E HA -0.007 4.343 4.350 0.001 0.000 0.272 111 E C 0.200 176.934 176.600 0.222 0.000 1.099 111 E CA -0.342 56.158 56.400 0.166 0.000 0.907 111 E CB 0.405 30.185 29.700 0.133 0.000 1.022 111 E HN 0.063 nan 8.360 nan 0.000 0.428 112 R N 3.319 123.882 120.500 0.105 0.000 4.680 112 R HA 0.108 4.448 4.340 0.001 0.000 0.222 112 R C -0.163 176.142 176.300 0.007 0.000 1.803 112 R CA -0.129 55.985 56.100 0.022 0.000 1.560 112 R CB -0.608 29.680 30.300 -0.021 0.000 1.412 112 R HN 0.411 nan 8.270 nan 0.000 0.815 113 S N -1.250 114.481 115.700 0.052 0.000 2.722 113 S HA 0.304 4.774 4.470 0.001 0.000 0.292 113 S C 0.943 175.575 174.600 0.054 0.000 1.135 113 S CA -0.843 57.373 58.200 0.026 0.000 1.003 113 S CB 2.321 65.523 63.200 0.005 0.000 1.067 113 S HN 0.139 nan 8.310 nan 0.000 0.546 114 E N 1.013 121.229 120.200 0.027 0.000 2.152 114 E HA -0.119 4.232 4.350 0.001 0.000 0.192 114 E C 2.223 178.915 176.600 0.154 0.000 0.983 114 E CA 0.958 57.399 56.400 0.068 0.000 0.818 114 E CB -0.191 29.519 29.700 0.017 0.000 0.758 114 E HN 0.819 nan 8.360 nan 0.000 0.467 115 R N 0.067 120.626 120.500 0.098 0.000 2.115 115 R HA 0.081 4.422 4.340 0.001 0.000 0.230 115 R C 2.207 178.767 176.300 0.432 0.000 1.111 115 R CA 1.258 57.470 56.100 0.187 0.000 0.976 115 R CB -0.449 29.738 30.300 -0.188 0.000 0.870 115 R HN 0.001 nan 8.270 nan 0.000 0.445 116 A N 1.202 124.241 122.820 0.365 0.000 1.898 116 A HA -0.115 4.206 4.320 0.001 0.000 0.216 116 A C 1.975 179.760 177.584 0.335 0.000 1.181 116 A CA 0.962 53.271 52.037 0.453 0.000 0.620 116 A CB -0.671 18.589 19.000 0.434 0.000 0.819 116 A HN 0.440 nan 8.150 nan 0.000 0.442 117 F N 0.973 120.981 119.950 0.098 0.000 2.095 117 F HA -0.162 4.366 4.527 0.001 0.000 0.298 117 F C 2.124 177.921 175.800 -0.006 0.000 1.104 117 F CA 2.127 60.125 58.000 -0.003 0.000 1.232 117 F CB -0.173 38.789 39.000 -0.064 0.000 0.987 117 F HN 0.124 nan 8.300 nan 0.000 0.475 118 K N -0.252 120.161 120.400 0.021 0.000 2.148 118 K HA -0.160 4.160 4.320 0.001 0.000 0.204 118 K C 1.964 178.537 176.600 -0.045 0.000 1.050 118 K CA 1.331 57.572 56.287 -0.077 0.000 0.942 118 K CB -0.565 31.993 32.500 0.096 0.000 0.724 118 K HN 0.283 nan 8.250 nan 0.000 0.446 119 L N 1.650 122.926 121.223 0.088 0.000 2.083 119 L HA -0.169 4.172 4.340 0.001 0.000 0.209 119 L C 2.331 179.091 176.870 -0.184 0.000 1.083 119 L CA 2.119 56.945 54.840 -0.023 0.000 0.752 119 L CB -0.979 41.071 42.059 -0.015 0.000 0.899 119 L HN 0.281 nan 8.230 nan 0.000 0.433 120 T N -3.128 111.325 114.554 -0.170 0.000 2.833 120 T HA -0.242 4.108 4.350 0.001 0.000 0.269 120 T C 2.097 176.533 174.700 -0.440 0.000 1.054 120 T CA 1.236 63.153 62.100 -0.306 0.000 1.135 120 T CB -0.578 68.148 68.868 -0.237 0.000 0.869 120 T HN 0.428 nan 8.240 nan 0.000 0.466 121 R N 1.096 121.339 120.500 -0.428 0.000 2.081 121 R HA -0.133 4.208 4.340 0.001 0.000 0.235 121 R C 1.738 177.889 176.300 -0.247 0.000 1.131 121 R CA 1.947 57.832 56.100 -0.359 0.000 0.960 121 R CB -0.371 29.714 30.300 -0.359 0.000 0.856 121 R HN 0.385 nan 8.270 nan 0.000 0.436 122 D N 0.044 120.303 120.400 -0.236 0.000 2.123 122 D HA -0.066 4.575 4.640 0.001 0.000 0.200 122 D C 1.718 177.802 176.300 -0.359 0.000 0.976 122 D CA 1.375 55.244 54.000 -0.218 0.000 0.831 122 D CB -0.247 40.475 40.800 -0.129 0.000 0.974 122 D HN 0.329 nan 8.370 nan 0.000 0.469 123 A N 0.720 123.220 122.820 -0.533 0.000 1.902 123 A HA -0.139 4.181 4.320 0.001 0.000 0.217 123 A C 2.340 179.660 177.584 -0.441 0.000 1.181 123 A CA 0.916 52.500 52.037 -0.755 0.000 0.623 123 A CB -0.703 17.598 19.000 -1.166 0.000 0.818 123 A HN 0.202 nan 8.150 nan 0.000 0.443 124 I N -0.829 119.477 120.570 -0.441 0.000 2.315 124 I HA -0.213 3.957 4.170 0.001 0.000 0.248 124 I C 2.531 178.549 176.117 -0.165 0.000 1.117 124 I CA 1.580 62.660 61.300 -0.366 0.000 1.404 124 I CB -0.250 37.426 38.000 -0.539 0.000 1.071 124 I HN 0.529 nan 8.210 nan 0.000 0.419 125 E N 1.279 121.388 120.200 -0.152 0.000 2.153 125 E HA -0.199 4.152 4.350 0.001 0.000 0.194 125 E C 2.290 178.852 176.600 -0.064 0.000 0.988 125 E CA 0.984 57.336 56.400 -0.080 0.000 0.811 125 E CB 0.088 29.740 29.700 -0.079 0.000 0.746 125 E HN 0.484 nan 8.360 nan 0.000 0.466 126 L N -0.066 121.078 121.223 -0.131 0.000 2.179 126 L HA 0.003 4.344 4.340 0.001 0.000 0.208 126 L C 0.766 177.693 176.870 0.094 0.000 1.096 126 L CA 0.416 55.190 54.840 -0.111 0.000 0.779 126 L CB 0.102 41.801 42.059 -0.601 0.000 0.922 126 L HN 0.081 nan 8.230 nan 0.000 0.443 127 N N -0.774 117.957 118.700 0.051 0.000 2.932 127 N HA 0.202 4.943 4.740 0.001 0.000 0.242 127 N C 0.011 175.572 175.510 0.085 0.000 1.351 127 N CA 0.144 53.263 53.050 0.115 0.000 0.785 127 N CB 1.112 39.686 38.487 0.145 0.000 1.501 127 N HN 0.007 nan 8.380 nan 0.000 0.584 128 A N 1.815 124.716 122.820 0.135 0.000 2.239 128 A HA 0.298 4.619 4.320 0.001 0.000 0.209 128 A C 1.584 179.421 177.584 0.422 0.000 1.171 128 A CA 1.156 53.368 52.037 0.292 0.000 0.768 128 A CB -0.180 18.989 19.000 0.281 0.000 0.790 128 A HN 0.647 nan 8.150 nan 0.000 0.478 129 A N -0.376 122.601 122.820 0.263 0.000 2.308 129 A HA 0.130 4.451 4.320 0.001 0.000 0.217 129 A C 0.880 178.628 177.584 0.272 0.000 1.216 129 A CA -0.203 51.994 52.037 0.265 0.000 0.864 129 A CB -0.284 18.832 19.000 0.194 0.000 0.902 129 A HN 0.372 nan 8.150 nan 0.000 0.499 130 N N 1.012 119.833 118.700 0.202 0.000 2.448 130 N HA 0.092 4.833 4.740 0.001 0.000 0.250 130 N C 0.781 176.390 175.510 0.165 0.000 1.136 130 N CA -0.279 52.800 53.050 0.049 0.000 0.953 130 N CB 0.151 38.597 38.487 -0.067 0.000 1.251 130 N HN 0.516 nan 8.380 nan 0.000 0.502 131 Y N 1.892 122.364 120.300 0.288 0.000 2.256 131 Y HA -0.116 4.435 4.550 0.001 0.000 0.288 131 Y C 1.843 177.961 175.900 0.363 0.000 1.155 131 Y CA 1.027 59.337 58.100 0.349 0.000 1.203 131 Y CB -0.988 37.600 38.460 0.212 0.000 0.980 131 Y HN 0.222 nan 8.280 nan 0.000 0.530 132 T N 0.595 115.108 114.554 -0.068 0.000 2.788 132 T HA -0.156 4.194 4.350 0.001 0.000 0.268 132 T C 2.038 176.940 174.700 0.337 0.000 1.044 132 T CA 1.703 63.920 62.100 0.196 0.000 1.139 132 T CB -0.664 68.238 68.868 0.056 0.000 0.867 132 T HN 0.300 nan 8.240 nan 0.000 0.454 133 V N -0.208 119.781 119.914 0.125 0.000 2.343 133 V HA -0.174 3.946 4.120 0.001 0.000 0.247 133 V C 2.070 178.188 176.094 0.039 0.000 1.051 133 V CA 1.432 63.706 62.300 -0.044 0.000 1.036 133 V CB -0.722 30.778 31.823 -0.539 0.000 0.654 133 V HN 0.609 nan 8.190 nan 0.000 0.451 134 W N -0.604 120.789 121.300 0.155 0.000 2.388 134 W HA -0.150 4.511 4.660 0.001 0.000 0.294 134 W C 2.651 179.349 176.519 0.298 0.000 1.212 134 W CA 1.545 58.975 57.345 0.140 0.000 1.271 134 W CB -0.478 29.054 29.460 0.121 0.000 1.126 134 W HN 0.375 nan 8.180 nan 0.000 0.535 135 H N -0.937 118.436 119.070 0.505 0.000 2.326 135 H HA -0.238 4.318 4.556 0.001 0.000 0.301 135 H C 1.954 177.538 175.328 0.427 0.000 1.081 135 H CA 2.033 58.349 56.048 0.448 0.000 1.334 135 H CB -0.952 29.058 29.762 0.414 0.000 1.385 135 H HN 0.087 nan 8.280 nan 0.000 0.504 136 F N 1.450 121.474 119.950 0.122 0.000 2.126 136 F HA -0.124 4.403 4.527 0.001 0.000 0.299 136 F C 2.811 178.677 175.800 0.111 0.000 1.096 136 F CA 1.897 59.920 58.000 0.039 0.000 1.255 136 F CB -0.479 38.628 39.000 0.178 0.000 0.997 136 F HN 0.131 nan 8.300 nan 0.000 0.479 137 R N 0.180 120.775 120.500 0.159 0.000 2.105 137 R HA -0.157 4.184 4.340 0.001 0.000 0.239 137 R C 2.426 178.863 176.300 0.229 0.000 1.135 137 R CA 1.533 57.702 56.100 0.115 0.000 0.967 137 R CB -0.199 30.141 30.300 0.066 0.000 0.861 137 R HN 0.261 nan 8.270 nan 0.000 0.442 138 R N -0.350 120.336 120.500 0.310 0.000 2.092 138 R HA -0.057 4.283 4.340 0.001 0.000 0.231 138 R C 2.279 178.747 176.300 0.279 0.000 1.119 138 R CA 1.326 57.678 56.100 0.419 0.000 0.970 138 R CB -0.197 30.373 30.300 0.451 0.000 0.864 138 R HN 0.100 nan 8.270 nan 0.000 0.440 139 V N 1.777 121.712 119.914 0.034 0.000 2.287 139 V HA -0.260 3.860 4.120 0.001 0.000 0.248 139 V C 2.350 178.368 176.094 -0.126 0.000 1.053 139 V CA 1.755 64.010 62.300 -0.075 0.000 1.027 139 V CB -0.438 31.263 31.823 -0.204 0.000 0.646 139 V HN 0.290 nan 8.190 nan 0.000 0.447 140 L N -0.875 120.206 121.223 -0.236 0.000 2.046 140 L HA -0.195 4.145 4.340 0.001 0.000 0.208 140 L C 2.452 179.239 176.870 -0.138 0.000 1.077 140 L CA 1.437 56.152 54.840 -0.208 0.000 0.747 140 L CB -0.612 41.347 42.059 -0.167 0.000 0.896 140 L HN 0.303 nan 8.230 nan 0.000 0.432 141 L N -0.693 120.531 121.223 0.002 0.000 2.081 141 L HA -0.244 4.097 4.340 0.001 0.000 0.212 141 L C 2.958 179.768 176.870 -0.100 0.000 1.080 141 L CA 1.057 55.892 54.840 -0.008 0.000 0.754 141 L CB -0.485 41.752 42.059 0.298 0.000 0.893 141 L HN 0.286 nan 8.230 nan 0.000 0.433 142 R N -0.138 120.299 120.500 -0.105 0.000 2.052 142 R HA -0.046 4.295 4.340 0.001 0.000 0.226 142 R C 2.457 178.654 176.300 -0.172 0.000 1.145 142 R CA 1.572 57.542 56.100 -0.216 0.000 0.952 142 R CB -0.755 29.402 30.300 -0.238 0.000 0.847 142 R HN 0.186 nan 8.270 nan 0.000 0.431 143 S N 1.331 116.947 115.700 -0.139 0.000 2.368 143 S HA -0.133 4.337 4.470 0.001 0.000 0.226 143 S C 1.768 176.284 174.600 -0.139 0.000 1.044 143 S CA 1.528 59.654 58.200 -0.124 0.000 1.062 143 S CB -0.258 62.875 63.200 -0.112 0.000 0.931 143 S HN 0.318 nan 8.310 nan 0.000 0.440 144 L N 0.858 121.972 121.223 -0.180 0.000 2.612 144 L HA 0.171 4.511 4.340 0.001 0.000 0.230 144 L C 0.279 177.030 176.870 -0.199 0.000 1.140 144 L CA 0.056 54.776 54.840 -0.199 0.000 0.896 144 L CB -0.680 41.210 42.059 -0.281 0.000 1.065 144 L HN 0.290 nan 8.230 nan 0.000 0.447 145 Q N 1.197 120.887 119.800 -0.183 0.000 2.431 145 Q HA -0.172 4.169 4.340 0.001 0.000 0.344 145 Q C -0.312 175.587 176.000 -0.168 0.000 1.384 145 Q CA 0.571 56.275 55.803 -0.164 0.000 0.984 145 Q CB -0.689 27.971 28.738 -0.131 0.000 1.204 145 Q HN 0.325 nan 8.270 nan 0.000 0.392 146 K N 0.810 121.085 120.400 -0.208 0.000 2.219 146 K HA 0.100 4.420 4.320 0.001 0.000 0.258 146 K C 0.101 176.638 176.600 -0.105 0.000 1.008 146 K CA -0.485 55.671 56.287 -0.217 0.000 0.928 146 K CB 0.443 32.724 32.500 -0.365 0.000 0.983 146 K HN 0.148 nan 8.250 nan 0.000 0.484 147 D N 2.246 122.599 120.400 -0.077 0.000 2.342 147 D HA -0.006 4.634 4.640 0.001 0.000 0.260 147 D C 0.995 177.307 176.300 0.020 0.000 1.278 147 D CA 0.126 54.111 54.000 -0.026 0.000 0.910 147 D CB 0.308 41.095 40.800 -0.021 0.000 1.079 147 D HN 0.349 nan 8.370 nan 0.000 0.496 148 L N 2.865 124.115 121.223 0.046 0.000 2.201 148 L HA -0.157 4.184 4.340 0.001 0.000 0.212 148 L C 2.066 178.978 176.870 0.071 0.000 1.105 148 L CA 0.624 55.523 54.840 0.098 0.000 0.775 148 L CB -0.201 41.946 42.059 0.147 0.000 0.913 148 L HN 0.410 nan 8.230 nan 0.000 0.440 149 Q N 0.224 120.049 119.800 0.042 0.000 2.224 149 Q HA -0.219 4.121 4.340 0.001 0.000 0.203 149 Q C 1.975 177.993 176.000 0.030 0.000 0.970 149 Q CA 1.335 57.153 55.803 0.025 0.000 0.865 149 Q CB 0.023 28.769 28.738 0.013 0.000 0.922 149 Q HN 0.325 nan 8.270 nan 0.000 0.445 150 E N 0.048 120.274 120.200 0.042 0.000 2.072 150 E HA -0.172 4.179 4.350 0.001 0.000 0.190 150 E C 1.628 178.289 176.600 0.103 0.000 0.982 150 E CA 1.306 57.739 56.400 0.055 0.000 0.803 150 E CB -0.150 29.574 29.700 0.041 0.000 0.755 150 E HN 0.287 nan 8.360 nan 0.000 0.453 151 E N -0.502 119.777 120.200 0.131 0.000 2.153 151 E HA -0.143 4.208 4.350 0.001 0.000 0.194 151 E C 1.811 178.519 176.600 0.180 0.000 0.988 151 E CA 1.250 57.783 56.400 0.223 0.000 0.811 151 E CB -0.168 29.682 29.700 0.250 0.000 0.746 151 E HN 0.236 nan 8.360 nan 0.000 0.466 152 M N 0.658 120.297 119.600 0.064 0.000 2.159 152 M HA -0.130 4.350 4.480 0.001 0.000 0.263 152 M C 1.557 177.821 176.300 -0.060 0.000 1.063 152 M CA 1.230 56.506 55.300 -0.039 0.000 1.110 152 M CB -1.020 31.540 32.600 -0.067 0.000 1.374 152 M HN 0.180 nan 8.290 nan 0.000 0.411 153 N N -0.440 118.265 118.700 0.008 0.000 2.142 153 N HA -0.186 4.555 4.740 0.001 0.000 0.186 153 N C 1.714 177.250 175.510 0.044 0.000 1.023 153 N CA 1.127 54.179 53.050 0.004 0.000 0.852 153 N CB -0.752 37.757 38.487 0.036 0.000 0.998 153 N HN 0.380 nan 8.380 nan 0.000 0.424 154 Y N 1.608 121.898 120.300 -0.015 0.000 2.070 154 Y HA -0.154 4.397 4.550 0.001 0.000 0.280 154 Y C 2.315 178.212 175.900 -0.006 0.000 1.148 154 Y CA 1.175 59.281 58.100 0.009 0.000 1.125 154 Y CB -0.652 37.843 38.460 0.059 0.000 0.975 154 Y HN -0.077 nan 8.280 nan 0.000 0.492 155 I N 0.331 120.856 120.570 -0.074 0.000 2.361 155 I HA -0.263 3.908 4.170 0.001 0.000 0.251 155 I C 2.206 178.103 176.117 -0.367 0.000 1.133 155 I CA 1.166 62.318 61.300 -0.247 0.000 1.413 155 I CB -0.586 37.355 38.000 -0.098 0.000 1.073 155 I HN 0.367 nan 8.210 nan 0.000 0.424 156 I N 0.073 120.432 120.570 -0.352 0.000 2.286 156 I HA -0.287 3.884 4.170 0.001 0.000 0.248 156 I C 2.498 178.507 176.117 -0.179 0.000 1.115 156 I CA 1.296 62.344 61.300 -0.420 0.000 1.392 156 I CB -0.703 37.070 38.000 -0.378 0.000 1.065 156 I HN 0.270 nan 8.210 nan 0.000 0.418 157 A N 1.232 123.955 122.820 -0.162 0.000 1.872 157 A HA -0.126 4.194 4.320 0.001 0.000 0.214 157 A C 2.219 179.709 177.584 -0.157 0.000 1.187 157 A CA 0.997 52.966 52.037 -0.113 0.000 0.614 157 A CB -0.476 18.472 19.000 -0.086 0.000 0.826 157 A HN 0.240 nan 8.150 nan 0.000 0.442 158 I N 0.267 120.676 120.570 -0.268 0.000 2.163 158 I HA -0.265 3.906 4.170 0.001 0.000 0.243 158 I C 2.441 178.424 176.117 -0.223 0.000 1.085 158 I CA 1.545 62.690 61.300 -0.258 0.000 1.347 158 I CB -1.176 36.623 38.000 -0.335 0.000 1.044 158 I HN 0.312 nan 8.210 nan 0.000 0.408 159 I N 0.573 120.967 120.570 -0.294 0.000 2.286 159 I HA -0.273 3.897 4.170 0.001 0.000 0.248 159 I C 2.408 178.415 176.117 -0.182 0.000 1.115 159 I CA 1.253 62.342 61.300 -0.352 0.000 1.392 159 I CB -0.364 37.307 38.000 -0.548 0.000 1.065 159 I HN 0.256 nan 8.210 nan 0.000 0.418 160 E N 0.591 120.740 120.200 -0.085 0.000 2.153 160 E HA -0.243 4.107 4.350 0.001 0.000 0.194 160 E C 1.929 178.501 176.600 -0.048 0.000 0.988 160 E CA 1.164 57.536 56.400 -0.046 0.000 0.811 160 E CB 0.049 29.746 29.700 -0.004 0.000 0.746 160 E HN 0.494 nan 8.360 nan 0.000 0.466 161 E N -0.173 119.991 120.200 -0.060 0.000 2.299 161 E HA -0.030 4.321 4.350 0.001 0.000 0.193 161 E C 0.183 176.763 176.600 -0.034 0.000 0.998 161 E CA 0.487 56.862 56.400 -0.040 0.000 0.851 161 E CB 0.424 30.099 29.700 -0.041 0.000 0.795 161 E HN 0.139 nan 8.360 nan 0.000 0.492 162 Q N 0.148 119.912 119.800 -0.059 0.000 3.394 162 Q HA 0.120 4.460 4.340 0.001 0.000 0.285 162 Q C -2.194 173.770 176.000 -0.061 0.000 0.866 162 Q CA -1.110 54.668 55.803 -0.043 0.000 0.844 162 Q CB 1.316 30.031 28.738 -0.038 0.000 1.472 162 Q HN 0.079 nan 8.270 nan 0.000 0.401 163 P HA -0.139 nan 4.420 nan 0.000 0.231 163 P C 0.430 177.850 177.300 0.201 0.000 1.158 163 P CA 0.870 64.041 63.100 0.119 0.000 0.763 163 P CB 0.436 32.211 31.700 0.125 0.000 0.805 164 K N -0.590 119.835 120.400 0.042 0.000 2.373 164 K HA 0.117 4.437 4.320 0.001 0.000 0.202 164 K C 0.645 177.102 176.600 -0.238 0.000 1.025 164 K CA -0.263 56.001 56.287 -0.038 0.000 1.115 164 K CB -0.132 32.420 32.500 0.086 0.000 0.858 164 K HN 0.121 nan 8.250 nan 0.000 0.525 165 N N 0.668 119.256 118.700 -0.186 0.000 2.444 165 N HA 0.010 4.751 4.740 0.001 0.000 0.271 165 N C 0.577 175.995 175.510 -0.153 0.000 1.069 165 N CA 0.132 53.121 53.050 -0.100 0.000 0.965 165 N CB 0.524 38.986 38.487 -0.042 0.000 1.092 165 N HN -0.050 nan 8.380 nan 0.000 0.476 166 Y N 2.609 122.902 120.300 -0.013 0.000 2.200 166 Y HA -0.178 4.373 4.550 0.001 0.000 0.290 166 Y C 2.095 178.022 175.900 0.044 0.000 1.137 166 Y CA 1.347 59.490 58.100 0.073 0.000 1.163 166 Y CB 0.156 38.688 38.460 0.121 0.000 0.988 166 Y HN 0.576 nan 8.280 nan 0.000 0.518 167 Q N -0.314 119.565 119.800 0.131 0.000 2.124 167 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 167 Q C 2.517 178.259 176.000 -0.430 0.000 0.977 167 Q CA 1.953 57.711 55.803 -0.076 0.000 0.850 167 Q CB -0.834 27.862 28.738 -0.069 0.000 0.901 167 Q HN 0.554 nan 8.270 nan 0.000 0.429 168 V N -3.473 116.146 119.914 -0.491 0.000 2.548 168 V HA -0.141 3.980 4.120 0.001 0.000 0.249 168 V C 1.552 177.352 176.094 -0.489 0.000 1.055 168 V CA 1.280 63.156 62.300 -0.708 0.000 1.065 168 V CB -0.947 30.513 31.823 -0.605 0.000 0.681 168 V HN 0.345 nan 8.190 nan 0.000 0.462 169 W N 0.226 121.356 121.300 -0.283 0.000 2.436 169 W HA 0.049 4.709 4.660 0.001 0.000 0.284 169 W C 2.652 179.073 176.519 -0.163 0.000 1.225 169 W CA 1.369 58.579 57.345 -0.225 0.000 1.271 169 W CB -0.438 28.930 29.460 -0.154 0.000 1.114 169 W HN 0.437 nan 8.180 nan 0.000 0.559 170 H N -1.502 117.587 119.070 0.031 0.000 2.357 170 H HA -0.208 4.348 4.556 0.001 0.000 0.301 170 H C 2.092 177.347 175.328 -0.122 0.000 1.082 170 H CA 2.453 58.482 56.048 -0.032 0.000 1.342 170 H CB -0.509 29.252 29.762 -0.000 0.000 1.389 170 H HN 0.149 nan 8.280 nan 0.000 0.511 171 H N 0.309 119.143 119.070 -0.393 0.000 2.319 171 H HA -0.069 4.487 4.556 0.001 0.000 0.299 171 H C 2.615 177.692 175.328 -0.419 0.000 1.092 171 H CA 2.055 57.834 56.048 -0.448 0.000 1.302 171 H CB -0.102 29.329 29.762 -0.553 0.000 1.373 171 H HN 0.248 nan 8.280 nan 0.000 0.497 172 R N 0.233 120.522 120.500 -0.353 0.000 2.081 172 R HA -0.144 4.197 4.340 0.001 0.000 0.235 172 R C 2.548 178.689 176.300 -0.265 0.000 1.131 172 R CA 1.614 57.502 56.100 -0.353 0.000 0.960 172 R CB -0.173 29.882 30.300 -0.408 0.000 0.856 172 R HN 0.315 nan 8.270 nan 0.000 0.436 173 R N 0.038 120.395 120.500 -0.239 0.000 2.081 173 R HA -0.096 4.245 4.340 0.001 0.000 0.235 173 R C 2.053 178.091 176.300 -0.438 0.000 1.131 173 R CA 1.546 57.454 56.100 -0.321 0.000 0.960 173 R CB -0.132 29.861 30.300 -0.511 0.000 0.856 173 R HN 0.117 nan 8.270 nan 0.000 0.436 174 V N 1.371 120.925 119.914 -0.600 0.000 2.343 174 V HA -0.251 3.870 4.120 0.001 0.000 0.247 174 V C 2.362 177.951 176.094 -0.842 0.000 1.051 174 V CA 1.643 63.499 62.300 -0.739 0.000 1.036 174 V CB -0.385 30.886 31.823 -0.921 0.000 0.654 174 V HN 0.348 nan 8.190 nan 0.000 0.451 175 L N -0.498 120.300 121.223 -0.709 0.000 2.017 175 L HA -0.155 4.186 4.340 0.001 0.000 0.208 175 L C 2.494 179.314 176.870 -0.082 0.000 1.073 175 L CA 1.250 55.836 54.840 -0.423 0.000 0.745 175 L CB -0.681 41.178 42.059 -0.333 0.000 0.894 175 L HN 0.202 nan 8.230 nan 0.000 0.432 176 V N -0.129 119.776 119.914 -0.014 0.000 2.407 176 V HA -0.269 3.851 4.120 0.001 0.000 0.248 176 V C 2.342 178.642 176.094 0.343 0.000 1.055 176 V CA 1.731 64.136 62.300 0.175 0.000 1.049 176 V CB -0.480 31.535 31.823 0.321 0.000 0.662 176 V HN 0.455 nan 8.190 nan 0.000 0.455 177 E N -1.005 119.398 120.200 0.338 0.000 2.051 177 E HA -0.225 4.126 4.350 0.001 0.000 0.192 177 E C 2.122 178.963 176.600 0.401 0.000 0.991 177 E CA 1.608 58.254 56.400 0.411 0.000 0.799 177 E CB -0.189 29.678 29.700 0.278 0.000 0.748 177 E HN 0.636 nan 8.360 nan 0.000 0.449 178 W N 0.820 122.193 121.300 0.121 0.000 2.335 178 W HA -0.113 4.547 4.660 0.001 0.000 0.311 178 W C 1.993 178.559 176.519 0.077 0.000 1.213 178 W CA 0.790 58.180 57.345 0.076 0.000 1.274 178 W CB -0.929 28.549 29.460 0.031 0.000 1.148 178 W HN 0.109 nan 8.180 nan 0.000 0.498 179 L N 0.439 121.858 121.223 0.326 0.000 2.395 179 L HA -0.058 4.282 4.340 0.001 0.000 0.218 179 L C 1.158 178.137 176.870 0.181 0.000 1.130 179 L CA 0.689 55.646 54.840 0.196 0.000 0.826 179 L CB -0.672 41.464 42.059 0.128 0.000 0.941 179 L HN -0.128 nan 8.230 nan 0.000 0.451 180 K N 0.855 121.416 120.400 0.268 0.000 2.975 180 K HA -0.232 4.089 4.320 0.001 0.000 0.257 180 K C -0.236 176.492 176.600 0.214 0.000 1.005 180 K CA 0.858 57.363 56.287 0.364 0.000 0.738 180 K CB -1.715 30.945 32.500 0.266 0.000 1.236 180 K HN 0.382 nan 8.250 nan 0.000 0.483 181 D N 0.190 120.601 120.400 0.018 0.000 2.462 181 D HA 0.250 4.890 4.640 0.001 0.000 0.245 181 D C -1.766 174.325 176.300 -0.347 0.000 1.122 181 D CA -1.952 51.967 54.000 -0.134 0.000 0.864 181 D CB 1.283 42.055 40.800 -0.048 0.000 1.098 181 D HN -0.071 nan 8.370 nan 0.000 0.541 182 P HA 0.065 nan 4.420 nan 0.000 0.274 182 P C 0.851 177.965 177.300 -0.310 0.000 1.352 182 P CA -0.031 62.690 63.100 -0.632 0.000 0.947 182 P CB 0.334 31.311 31.700 -1.206 0.000 1.437 183 S N -0.049 115.524 115.700 -0.212 0.000 2.420 183 S HA -0.217 4.253 4.470 0.001 0.000 0.237 183 S C 1.968 176.515 174.600 -0.088 0.000 1.023 183 S CA 1.106 59.230 58.200 -0.126 0.000 0.991 183 S CB -0.902 62.246 63.200 -0.087 0.000 0.792 183 S HN 0.221 nan 8.310 nan 0.000 0.488 184 Q N -0.160 119.591 119.800 -0.082 0.000 2.339 184 Q HA 0.053 4.394 4.340 0.001 0.000 0.205 184 Q C 1.889 177.899 176.000 0.017 0.000 0.925 184 Q CA 0.373 56.153 55.803 -0.038 0.000 0.898 184 Q CB 0.106 28.809 28.738 -0.058 0.000 1.013 184 Q HN 0.501 nan 8.270 nan 0.000 0.504 185 E N 1.187 121.392 120.200 0.008 0.000 2.021 185 E HA -0.219 4.131 4.350 0.001 0.000 0.200 185 E C 2.035 178.696 176.600 0.101 0.000 1.015 185 E CA 1.121 57.591 56.400 0.116 0.000 0.824 185 E CB -0.524 29.220 29.700 0.073 0.000 0.762 185 E HN 0.352 nan 8.360 nan 0.000 0.454 186 L N 0.728 121.933 121.223 -0.029 0.000 2.081 186 L HA -0.205 4.136 4.340 0.001 0.000 0.212 186 L C 2.648 179.443 176.870 -0.126 0.000 1.080 186 L CA 1.485 56.254 54.840 -0.117 0.000 0.754 186 L CB -0.431 41.522 42.059 -0.176 0.000 0.893 186 L HN 0.226 nan 8.230 nan 0.000 0.433 187 E N -0.033 120.137 120.200 -0.050 0.000 2.107 187 E HA -0.227 4.123 4.350 0.001 0.000 0.191 187 E C 2.157 178.764 176.600 0.012 0.000 0.982 187 E CA 0.829 57.209 56.400 -0.034 0.000 0.809 187 E CB -0.027 29.670 29.700 -0.004 0.000 0.756 187 E HN 0.371 nan 8.360 nan 0.000 0.459 188 F N 1.582 121.496 119.950 -0.060 0.000 2.102 188 F HA -0.157 4.370 4.527 0.001 0.000 0.298 188 F C 1.918 177.698 175.800 -0.033 0.000 1.105 188 F CA 1.437 59.407 58.000 -0.050 0.000 1.239 188 F CB -0.310 38.659 39.000 -0.053 0.000 0.991 188 F HN -0.027 nan 8.300 nan 0.000 0.474 189 I N 0.493 120.951 120.570 -0.186 0.000 2.286 189 I HA -0.293 3.878 4.170 0.001 0.000 0.248 189 I C 2.668 178.598 176.117 -0.313 0.000 1.115 189 I CA 1.214 62.346 61.300 -0.280 0.000 1.392 189 I CB -0.942 37.004 38.000 -0.090 0.000 1.065 189 I HN 0.271 nan 8.210 nan 0.000 0.418 190 A N 0.305 122.979 122.820 -0.243 0.000 2.019 190 A HA -0.218 4.103 4.320 0.001 0.000 0.219 190 A C 1.886 179.402 177.584 -0.114 0.000 1.164 190 A CA 1.894 53.844 52.037 -0.145 0.000 0.644 190 A CB -0.462 18.467 19.000 -0.119 0.000 0.805 190 A HN 0.340 nan 8.150 nan 0.000 0.449 191 D N -0.019 120.276 120.400 -0.174 0.000 2.123 191 D HA -0.082 4.559 4.640 0.001 0.000 0.200 191 D C 1.896 178.083 176.300 -0.188 0.000 0.976 191 D CA 0.782 54.692 54.000 -0.150 0.000 0.831 191 D CB -0.205 40.514 40.800 -0.135 0.000 0.974 191 D HN 0.329 nan 8.370 nan 0.000 0.469 192 I N 0.864 121.242 120.570 -0.320 0.000 2.202 192 I HA -0.171 4.000 4.170 0.001 0.000 0.242 192 I C 2.390 178.418 176.117 -0.149 0.000 1.091 192 I CA 0.733 61.884 61.300 -0.248 0.000 1.368 192 I CB -0.943 36.884 38.000 -0.288 0.000 1.058 192 I HN 0.059 nan 8.210 nan 0.000 0.410 193 L N 0.478 121.587 121.223 -0.190 0.000 2.450 193 L HA -0.176 4.165 4.340 0.001 0.000 0.224 193 L C 2.125 178.965 176.870 -0.050 0.000 1.149 193 L CA 0.728 55.475 54.840 -0.154 0.000 0.816 193 L CB -0.608 41.298 42.059 -0.255 0.000 0.932 193 L HN 0.399 nan 8.230 nan 0.000 0.449 194 N N -0.201 118.469 118.700 -0.049 0.000 2.415 194 N HA -0.097 4.643 4.740 0.001 0.000 0.176 194 N C 1.506 177.010 175.510 -0.010 0.000 1.042 194 N CA 0.579 53.620 53.050 -0.016 0.000 0.902 194 N CB 0.360 38.838 38.487 -0.016 0.000 0.986 194 N HN 0.542 nan 8.380 nan 0.000 0.447 195 Q N -0.813 118.975 119.800 -0.021 0.000 2.376 195 Q HA 0.056 4.396 4.340 0.001 0.000 0.206 195 Q C -0.492 175.516 176.000 0.014 0.000 0.921 195 Q CA 0.498 56.298 55.803 -0.005 0.000 0.911 195 Q CB 0.707 29.436 28.738 -0.014 0.000 1.032 195 Q HN 0.050 nan 8.270 nan 0.000 0.510 196 D N -0.717 119.692 120.400 0.016 0.000 2.351 196 D HA 0.236 4.876 4.640 0.001 0.000 0.235 196 D C -0.336 176.002 176.300 0.065 0.000 1.331 196 D CA -0.204 53.824 54.000 0.046 0.000 0.959 196 D CB 0.827 41.660 40.800 0.054 0.000 1.432 196 D HN 0.036 nan 8.370 nan 0.000 0.544 197 A N 3.227 126.106 122.820 0.098 0.000 2.259 197 A HA -0.076 4.245 4.320 0.001 0.000 0.212 197 A C 1.350 179.157 177.584 0.371 0.000 1.178 197 A CA 0.948 53.096 52.037 0.184 0.000 0.734 197 A CB 0.005 19.101 19.000 0.161 0.000 0.774 197 A HN 0.441 nan 8.150 nan 0.000 0.481 198 K N -0.225 120.342 120.400 0.279 0.000 2.469 198 K HA 0.085 4.406 4.320 0.001 0.000 0.204 198 K C 0.041 176.821 176.600 0.299 0.000 1.047 198 K CA -0.419 56.063 56.287 0.326 0.000 1.072 198 K CB 0.271 32.883 32.500 0.185 0.000 0.863 198 K HN 0.299 nan 8.250 nan 0.000 0.530 199 N N 1.454 120.278 118.700 0.207 0.000 2.417 199 N HA -0.116 4.624 4.740 0.001 0.000 0.272 199 N C 0.501 176.089 175.510 0.129 0.000 1.304 199 N CA 0.478 53.605 53.050 0.128 0.000 0.906 199 N CB 0.266 38.782 38.487 0.049 0.000 1.135 199 N HN 0.184 nan 8.380 nan 0.000 0.483 200 Y N 4.790 125.069 120.300 -0.035 0.000 2.165 200 Y HA -0.250 4.300 4.550 0.001 0.000 0.286 200 Y C 2.128 177.850 175.900 -0.296 0.000 1.155 200 Y CA 1.746 59.775 58.100 -0.118 0.000 1.164 200 Y CB 0.006 38.324 38.460 -0.237 0.000 0.978 200 Y HN 0.712 nan 8.280 nan 0.000 0.513 201 H N -1.201 117.708 119.070 -0.269 0.000 2.319 201 H HA -0.172 4.385 4.556 0.001 0.000 0.299 201 H C 2.339 177.001 175.328 -1.110 0.000 1.092 201 H CA 1.317 56.887 56.048 -0.796 0.000 1.302 201 H CB -0.730 28.223 29.762 -1.348 0.000 1.373 201 H HN 0.485 nan 8.280 nan 0.000 0.497 202 A N 0.912 123.226 122.820 -0.844 0.000 1.877 202 A HA -0.177 4.143 4.320 0.001 0.000 0.216 202 A C 2.316 179.614 177.584 -0.476 0.000 1.186 202 A CA 1.384 52.975 52.037 -0.744 0.000 0.620 202 A CB -1.222 17.500 19.000 -0.464 0.000 0.822 202 A HN 0.446 nan 8.150 nan 0.000 0.443 203 W N -0.332 120.792 121.300 -0.294 0.000 2.363 203 W HA -0.139 4.522 4.660 0.001 0.000 0.296 203 W C 2.648 178.986 176.519 -0.302 0.000 1.212 203 W CA 1.445 58.628 57.345 -0.270 0.000 1.260 203 W CB -0.168 29.091 29.460 -0.336 0.000 1.131 203 W HN 0.538 nan 8.180 nan 0.000 0.530 204 Q N -0.444 119.265 119.800 -0.151 0.000 2.050 204 Q HA -0.293 4.048 4.340 0.001 0.000 0.202 204 Q C 2.098 178.104 176.000 0.011 0.000 0.980 204 Q CA 2.072 57.806 55.803 -0.117 0.000 0.840 204 Q CB -0.417 28.254 28.738 -0.111 0.000 0.898 204 Q HN 0.386 nan 8.270 nan 0.000 0.424 205 H N 0.029 119.033 119.070 -0.110 0.000 2.353 205 H HA -0.044 4.513 4.556 0.001 0.000 0.300 205 H C 2.091 177.529 175.328 0.183 0.000 1.090 205 H CA 1.957 58.064 56.048 0.098 0.000 1.327 205 H CB 0.101 29.935 29.762 0.121 0.000 1.383 205 H HN 0.144 nan 8.280 nan 0.000 0.508 206 R N 0.054 120.594 120.500 0.067 0.000 2.081 206 R HA -0.149 4.191 4.340 0.001 0.000 0.235 206 R C 2.280 178.564 176.300 -0.026 0.000 1.131 206 R CA 1.938 58.036 56.100 -0.003 0.000 0.960 206 R CB -0.008 30.253 30.300 -0.066 0.000 0.856 206 R HN 0.527 nan 8.270 nan 0.000 0.436 207 Q N -1.125 118.637 119.800 -0.064 0.000 2.119 207 Q HA -0.218 4.123 4.340 0.001 0.000 0.201 207 Q C 1.706 177.719 176.000 0.022 0.000 0.972 207 Q CA 1.545 57.242 55.803 -0.177 0.000 0.847 207 Q CB -0.214 28.166 28.738 -0.597 0.000 0.903 207 Q HN 0.469 nan 8.270 nan 0.000 0.433 208 W N 0.921 122.163 121.300 -0.098 0.000 2.355 208 W HA -0.209 4.452 4.660 0.001 0.000 0.309 208 W C 1.846 178.341 176.519 -0.040 0.000 1.206 208 W CA 1.349 58.663 57.345 -0.051 0.000 1.284 208 W CB -0.454 28.959 29.460 -0.079 0.000 1.145 208 W HN -0.188 nan 8.180 nan 0.000 0.502 209 V N 1.509 121.270 119.914 -0.255 0.000 2.255 209 V HA -0.354 3.767 4.120 0.001 0.000 0.247 209 V C 2.334 178.241 176.094 -0.312 0.000 1.051 209 V CA 2.344 64.401 62.300 -0.405 0.000 1.018 209 V CB -1.044 30.657 31.823 -0.204 0.000 0.641 209 V HN 0.242 nan 8.190 nan 0.000 0.445 210 I N -0.391 119.997 120.570 -0.303 0.000 2.208 210 I HA -0.345 3.825 4.170 0.001 0.000 0.245 210 I C 2.649 178.347 176.117 -0.697 0.000 1.097 210 I CA 2.072 63.064 61.300 -0.514 0.000 1.363 210 I CB -0.298 37.376 38.000 -0.543 0.000 1.051 210 I HN 0.377 nan 8.210 nan 0.000 0.413 211 Q N 0.863 120.406 119.800 -0.429 0.000 2.049 211 Q HA -0.256 4.084 4.340 0.001 0.000 0.198 211 Q C 2.043 177.910 176.000 -0.223 0.000 0.971 211 Q CA 1.655 57.354 55.803 -0.173 0.000 0.833 211 Q CB -0.040 28.768 28.738 0.117 0.000 0.896 211 Q HN 0.270 nan 8.270 nan 0.000 0.434 212 E N -0.606 119.319 120.200 -0.460 0.000 2.110 212 E HA -0.141 4.209 4.350 0.001 0.000 0.193 212 E C 0.427 176.559 176.600 -0.780 0.000 0.988 212 E CA 1.296 57.281 56.400 -0.691 0.000 0.804 212 E CB -0.059 28.904 29.700 -1.228 0.000 0.745 212 E HN 0.468 nan 8.360 nan 0.000 0.458 213 F N -0.299 119.430 119.950 -0.369 0.000 2.654 213 F HA 0.391 4.918 4.527 0.001 0.000 0.303 213 F C 0.363 176.048 175.800 -0.191 0.000 1.099 213 F CA -0.217 57.636 58.000 -0.244 0.000 1.270 213 F CB 0.148 38.997 39.000 -0.251 0.000 1.024 213 F HN -0.173 nan 8.300 nan 0.000 0.548 214 R N 1.884 122.323 120.500 -0.102 0.000 3.127 214 R HA -0.193 4.147 4.340 0.001 0.000 0.247 214 R C -1.214 175.008 176.300 -0.130 0.000 0.896 214 R CA 0.166 56.238 56.100 -0.047 0.000 0.624 214 R CB -1.504 28.875 30.300 0.132 0.000 1.154 214 R HN 0.443 nan 8.270 nan 0.000 0.474 215 L N 1.569 122.554 121.223 -0.397 0.000 3.047 215 L HA 0.203 4.544 4.340 0.001 0.000 0.242 215 L C 0.744 177.438 176.870 -0.293 0.000 1.315 215 L CA -0.553 54.136 54.840 -0.251 0.000 1.042 215 L CB 0.031 41.963 42.059 -0.211 0.000 1.420 215 L HN 0.378 nan 8.230 nan 0.000 0.517 216 W N -0.758 120.527 121.300 -0.026 0.000 2.658 216 W HA -0.009 4.651 4.660 0.001 0.000 0.263 216 W C 1.783 178.282 176.519 -0.033 0.000 1.274 216 W CA -0.165 57.155 57.345 -0.040 0.000 1.343 216 W CB -0.107 29.301 29.460 -0.085 0.000 1.106 216 W HN 0.308 nan 8.180 nan 0.000 0.615 217 D N 0.566 121.067 120.400 0.169 0.000 2.200 217 D HA -0.246 4.394 4.640 0.001 0.000 0.192 217 D C 0.911 177.251 176.300 0.066 0.000 1.008 217 D CA 1.713 55.768 54.000 0.092 0.000 0.872 217 D CB -0.540 40.292 40.800 0.053 0.000 0.923 217 D HN 0.389 nan 8.370 nan 0.000 0.447 218 N N -1.107 117.626 118.700 0.054 0.000 2.171 218 N HA 0.034 4.774 4.740 0.001 0.000 0.212 218 N C 0.976 176.539 175.510 0.089 0.000 1.184 218 N CA -0.153 52.929 53.050 0.053 0.000 0.888 218 N CB 0.795 39.298 38.487 0.027 0.000 1.038 218 N HN -0.058 nan 8.380 nan 0.000 0.517 219 E N 1.317 121.584 120.200 0.112 0.000 2.072 219 E HA -0.085 4.266 4.350 0.001 0.000 0.191 219 E C 1.636 178.349 176.600 0.189 0.000 0.985 219 E CA 0.759 57.266 56.400 0.179 0.000 0.801 219 E CB -0.045 29.779 29.700 0.206 0.000 0.750 219 E HN 0.215 nan 8.360 nan 0.000 0.452 220 L N 0.861 122.153 121.223 0.114 0.000 2.191 220 L HA -0.130 4.211 4.340 0.001 0.000 0.212 220 L C 2.232 179.105 176.870 0.005 0.000 1.103 220 L CA 1.842 56.702 54.840 0.033 0.000 0.769 220 L CB -0.488 41.556 42.059 -0.025 0.000 0.908 220 L HN 0.268 nan 8.230 nan 0.000 0.438 221 Q N -2.107 117.721 119.800 0.047 0.000 2.137 221 Q HA -0.242 4.098 4.340 0.001 0.000 0.198 221 Q C 2.182 178.228 176.000 0.076 0.000 0.960 221 Q CA 1.347 57.172 55.803 0.037 0.000 0.847 221 Q CB -0.283 28.484 28.738 0.048 0.000 0.915 221 Q HN 0.617 nan 8.270 nan 0.000 0.448 222 Y N 0.468 120.771 120.300 0.006 0.000 2.181 222 Y HA -0.195 4.356 4.550 0.001 0.000 0.288 222 Y C 1.945 177.861 175.900 0.027 0.000 1.146 222 Y CA 1.310 59.424 58.100 0.023 0.000 1.164 222 Y CB -0.292 38.195 38.460 0.046 0.000 0.982 222 Y HN -0.074 nan 8.280 nan 0.000 0.515 223 V N 0.441 120.361 119.914 0.010 0.000 2.295 223 V HA -0.285 3.835 4.120 0.001 0.000 0.246 223 V C 2.043 178.015 176.094 -0.205 0.000 1.049 223 V CA 2.263 64.491 62.300 -0.120 0.000 1.024 223 V CB -0.632 31.146 31.823 -0.075 0.000 0.648 223 V HN 0.351 nan 8.190 nan 0.000 0.447 224 D N -0.650 119.658 120.400 -0.153 0.000 2.149 224 D HA -0.207 4.434 4.640 0.001 0.000 0.198 224 D C 2.169 178.406 176.300 -0.106 0.000 0.990 224 D CA 1.405 55.331 54.000 -0.124 0.000 0.839 224 D CB -0.197 40.550 40.800 -0.089 0.000 0.948 224 D HN 0.551 nan 8.370 nan 0.000 0.460 225 Q N 0.206 119.933 119.800 -0.123 0.000 2.046 225 Q HA -0.101 4.240 4.340 0.001 0.000 0.200 225 Q C 2.306 178.207 176.000 -0.165 0.000 0.975 225 Q CA 0.779 56.510 55.803 -0.120 0.000 0.836 225 Q CB -0.108 28.564 28.738 -0.109 0.000 0.896 225 Q HN 0.293 nan 8.270 nan 0.000 0.428 226 L N 0.541 121.604 121.223 -0.266 0.000 2.141 226 L HA -0.130 4.210 4.340 0.001 0.000 0.209 226 L C 2.379 179.149 176.870 -0.166 0.000 1.094 226 L CA 0.504 55.208 54.840 -0.227 0.000 0.763 226 L CB -0.208 41.684 42.059 -0.278 0.000 0.908 226 L HN 0.312 nan 8.230 nan 0.000 0.437 227 L N -0.519 120.579 121.223 -0.208 0.000 2.291 227 L HA -0.163 4.177 4.340 0.001 0.000 0.214 227 L C 2.426 179.229 176.870 -0.111 0.000 1.120 227 L CA 0.965 55.674 54.840 -0.218 0.000 0.799 227 L CB -0.253 41.592 42.059 -0.356 0.000 0.925 227 L HN 0.229 nan 8.230 nan 0.000 0.446 228 K N -0.125 120.224 120.400 -0.086 0.000 2.167 228 K HA -0.100 4.221 4.320 0.001 0.000 0.203 228 K C 1.834 178.414 176.600 -0.034 0.000 1.052 228 K CA 0.829 57.087 56.287 -0.048 0.000 0.956 228 K CB 0.130 32.608 32.500 -0.037 0.000 0.735 228 K HN 0.321 nan 8.250 nan 0.000 0.451 229 E N 0.430 120.603 120.200 -0.044 0.000 2.152 229 E HA -0.130 4.220 4.350 0.001 0.000 0.192 229 E C -0.129 176.468 176.600 -0.005 0.000 0.983 229 E CA 0.800 57.186 56.400 -0.024 0.000 0.818 229 E CB 0.237 29.918 29.700 -0.032 0.000 0.758 229 E HN 0.097 nan 8.360 nan 0.000 0.467 230 D N -0.746 119.650 120.400 -0.008 0.000 2.362 230 D HA -0.030 4.611 4.640 0.001 0.000 0.232 230 D C -0.076 176.246 176.300 0.038 0.000 1.329 230 D CA -0.174 53.840 54.000 0.024 0.000 0.944 230 D CB 0.921 41.742 40.800 0.036 0.000 1.471 230 D HN -0.127 nan 8.370 nan 0.000 0.533 231 V N 4.327 124.279 119.914 0.064 0.000 3.026 231 V HA -0.012 4.109 4.120 0.001 0.000 0.265 231 V C 1.693 177.965 176.094 0.296 0.000 1.121 231 V CA 1.508 63.897 62.300 0.148 0.000 1.142 231 V CB -0.347 31.560 31.823 0.139 0.000 0.730 231 V HN 0.457 nan 8.190 nan 0.000 0.503 232 R N 0.241 120.850 120.500 0.182 0.000 2.317 232 R HA 0.120 4.460 4.340 0.001 0.000 0.208 232 R C 0.724 177.121 176.300 0.162 0.000 0.914 232 R CA -0.183 56.015 56.100 0.164 0.000 1.060 232 R CB -0.107 30.259 30.300 0.109 0.000 1.015 232 R HN 0.375 nan 8.270 nan 0.000 0.498 233 N N 1.626 120.420 118.700 0.157 0.000 2.400 233 N HA -0.072 4.669 4.740 0.001 0.000 0.267 233 N C 0.440 176.038 175.510 0.146 0.000 1.208 233 N CA 0.269 53.383 53.050 0.106 0.000 0.951 233 N CB 0.632 39.151 38.487 0.053 0.000 1.227 233 N HN 0.032 nan 8.380 nan 0.000 0.488 234 N N 1.938 120.702 118.700 0.106 0.000 2.272 234 N HA -0.102 4.639 4.740 0.001 0.000 0.185 234 N C 1.087 176.580 175.510 -0.029 0.000 1.014 234 N CA 1.251 54.354 53.050 0.089 0.000 0.870 234 N CB 0.242 38.745 38.487 0.027 0.000 0.975 234 N HN 0.377 nan 8.380 nan 0.000 0.433 235 S N -1.095 114.493 115.700 -0.187 0.000 2.383 235 S HA -0.043 4.427 4.470 0.001 0.000 0.227 235 S C 1.920 176.032 174.600 -0.812 0.000 1.026 235 S CA 0.863 58.716 58.200 -0.578 0.000 0.981 235 S CB -0.119 62.601 63.200 -0.800 0.000 0.818 235 S HN 0.185 nan 8.310 nan 0.000 0.472 236 V N -0.219 119.375 119.914 -0.533 0.000 2.453 236 V HA -0.103 4.018 4.120 0.001 0.000 0.247 236 V C 1.806 177.677 176.094 -0.373 0.000 1.048 236 V CA 1.164 63.162 62.300 -0.504 0.000 1.049 236 V CB -0.758 30.865 31.823 -0.334 0.000 0.672 236 V HN 0.565 nan 8.190 nan 0.000 0.457 237 W N 0.646 121.805 121.300 -0.235 0.000 2.363 237 W HA -0.151 4.510 4.660 0.001 0.000 0.296 237 W C 2.504 178.955 176.519 -0.114 0.000 1.212 237 W CA 1.680 58.901 57.345 -0.205 0.000 1.260 237 W CB -0.504 28.862 29.460 -0.156 0.000 1.131 237 W HN 0.304 nan 8.180 nan 0.000 0.530 238 N N 0.207 118.949 118.700 0.071 0.000 2.120 238 N HA -0.246 4.494 4.740 0.001 0.000 0.188 238 N C 1.730 177.302 175.510 0.103 0.000 1.024 238 N CA 1.729 54.822 53.050 0.072 0.000 0.852 238 N CB -0.335 38.104 38.487 -0.080 0.000 1.003 238 N HN 0.025 nan 8.380 nan 0.000 0.424 239 Q N 0.723 120.470 119.800 -0.088 0.000 2.124 239 Q HA -0.062 4.278 4.340 0.001 0.000 0.202 239 Q C 2.093 178.230 176.000 0.229 0.000 0.977 239 Q CA 1.377 57.222 55.803 0.069 0.000 0.850 239 Q CB -0.235 28.459 28.738 -0.073 0.000 0.901 239 Q HN 0.342 nan 8.270 nan 0.000 0.429 240 R N -0.968 119.577 120.500 0.075 0.000 2.083 240 R HA -0.213 4.127 4.340 0.001 0.000 0.237 240 R C 2.357 178.813 176.300 0.260 0.000 1.137 240 R CA 1.707 57.839 56.100 0.053 0.000 0.951 240 R CB -0.513 29.660 30.300 -0.212 0.000 0.851 240 R HN 0.513 nan 8.270 nan 0.000 0.434 241 H N -0.361 118.927 119.070 0.363 0.000 2.423 241 H HA -0.170 4.386 4.556 0.001 0.000 0.297 241 H C 1.797 177.357 175.328 0.387 0.000 1.075 241 H CA 1.743 58.106 56.048 0.526 0.000 1.342 241 H CB -0.186 29.893 29.762 0.527 0.000 1.395 241 H HN 0.261 nan 8.280 nan 0.000 0.530 242 F N 1.135 121.257 119.950 0.286 0.000 2.102 242 F HA -0.182 4.346 4.527 0.001 0.000 0.298 242 F C 2.321 178.247 175.800 0.210 0.000 1.105 242 F CA 1.453 59.602 58.000 0.249 0.000 1.239 242 F CB -0.803 38.349 39.000 0.254 0.000 0.991 242 F HN -0.045 nan 8.300 nan 0.000 0.474 243 V N 1.081 121.061 119.914 0.111 0.000 2.237 243 V HA -0.315 3.806 4.120 0.001 0.000 0.245 243 V C 2.523 178.479 176.094 -0.229 0.000 1.046 243 V CA 2.293 64.597 62.300 0.008 0.000 1.007 243 V CB -0.683 31.235 31.823 0.158 0.000 0.638 243 V HN 0.383 nan 8.190 nan 0.000 0.445 244 I N 1.134 121.590 120.570 -0.190 0.000 2.179 244 I HA -0.238 3.932 4.170 0.001 0.000 0.242 244 I C 2.615 178.439 176.117 -0.487 0.000 1.088 244 I CA 2.002 63.078 61.300 -0.374 0.000 1.357 244 I CB -0.532 37.196 38.000 -0.453 0.000 1.051 244 I HN 0.494 nan 8.210 nan 0.000 0.409 245 S N 0.217 115.681 115.700 -0.394 0.000 2.507 245 S HA -0.063 4.408 4.470 0.001 0.000 0.235 245 S C 1.498 175.893 174.600 -0.342 0.000 0.988 245 S CA 0.777 58.797 58.200 -0.300 0.000 0.944 245 S CB -0.352 62.723 63.200 -0.209 0.000 0.762 245 S HN 0.432 nan 8.310 nan 0.000 0.526 246 N N 1.113 119.494 118.700 -0.532 0.000 2.236 246 N HA 0.108 4.848 4.740 0.001 0.000 0.196 246 N C 1.222 176.175 175.510 -0.929 0.000 1.114 246 N CA 1.130 53.716 53.050 -0.772 0.000 0.859 246 N CB 0.753 38.509 38.487 -1.219 0.000 0.982 246 N HN 0.813 nan 8.380 nan 0.000 0.493 247 T N -2.545 111.586 114.554 -0.705 0.000 3.066 247 T HA -0.006 4.344 4.350 0.001 0.000 0.176 247 T C 1.972 176.443 174.700 -0.381 0.000 0.826 247 T CA 0.973 62.727 62.100 -0.578 0.000 1.280 247 T CB -0.756 67.832 68.868 -0.467 0.000 2.214 247 T HN 0.016 nan 8.240 nan 0.000 0.399 248 T N -0.378 113.979 114.554 -0.329 0.000 2.821 248 T HA 0.399 4.750 4.350 0.001 0.000 0.267 248 T C 1.519 176.059 174.700 -0.266 0.000 1.046 248 T CA 1.048 62.990 62.100 -0.264 0.000 1.139 248 T CB -1.380 67.342 68.868 -0.244 0.000 0.871 248 T HN 1.741 nan 8.240 nan 0.000 0.454 249 G N 0.251 108.838 108.800 -0.356 0.000 2.757 249 G HA2 -0.139 3.822 3.960 0.001 0.000 0.638 249 G HA3 -0.139 3.822 3.960 0.001 0.000 0.638 249 G C -0.221 174.455 174.900 -0.372 0.000 1.344 249 G CA -0.147 44.782 45.100 -0.286 0.000 0.855 249 G HN 0.364 nan 8.290 nan 0.000 0.537 250 Y N 0.452 120.705 120.300 -0.080 0.000 2.481 250 Y HA 0.261 4.812 4.550 0.001 0.000 0.247 250 Y C 2.765 178.649 175.900 -0.026 0.000 1.151 250 Y CA 0.965 59.034 58.100 -0.052 0.000 1.238 250 Y CB 0.647 39.079 38.460 -0.046 0.000 1.179 250 Y HN 0.751 nan 8.280 nan 0.000 0.524 251 S N -1.065 114.688 115.700 0.088 0.000 2.474 251 S HA -0.137 4.334 4.470 0.001 0.000 0.235 251 S C 0.632 175.256 174.600 0.039 0.000 0.997 251 S CA 0.661 58.898 58.200 0.062 0.000 0.949 251 S CB -0.294 62.926 63.200 0.033 0.000 0.766 251 S HN 0.310 nan 8.310 nan 0.000 0.517 252 D N 1.716 122.122 120.400 0.009 0.000 2.344 252 D HA 0.205 4.846 4.640 0.001 0.000 0.253 252 D C 1.103 177.416 176.300 0.022 0.000 1.255 252 D CA -0.303 53.697 54.000 -0.001 0.000 0.894 252 D CB 0.541 41.319 40.800 -0.036 0.000 1.067 252 D HN 0.145 nan 8.370 nan 0.000 0.492 253 R N 2.958 123.481 120.500 0.038 0.000 2.154 253 R HA -0.226 4.114 4.340 0.001 0.000 0.248 253 R C 1.764 178.089 176.300 0.041 0.000 1.155 253 R CA 1.557 57.690 56.100 0.055 0.000 0.979 253 R CB -0.188 30.147 30.300 0.058 0.000 0.869 253 R HN 0.519 nan 8.270 nan 0.000 0.452 254 A N 0.408 123.240 122.820 0.020 0.000 1.929 254 A HA -0.067 4.254 4.320 0.001 0.000 0.216 254 A C 2.325 179.913 177.584 0.007 0.000 1.176 254 A CA 1.093 53.136 52.037 0.011 0.000 0.628 254 A CB -0.189 18.810 19.000 -0.002 0.000 0.816 254 A HN 0.110 nan 8.150 nan 0.000 0.444 255 V N -0.339 119.571 119.914 -0.007 0.000 2.323 255 V HA -0.182 3.938 4.120 0.001 0.000 0.244 255 V C 2.441 178.559 176.094 0.040 0.000 1.041 255 V CA 1.717 64.000 62.300 -0.027 0.000 1.025 255 V CB -0.801 30.959 31.823 -0.105 0.000 0.656 255 V HN 0.556 nan 8.190 nan 0.000 0.451 256 L N 0.547 121.819 121.223 0.082 0.000 2.042 256 L HA -0.215 4.125 4.340 0.001 0.000 0.210 256 L C 2.452 179.366 176.870 0.073 0.000 1.076 256 L CA 2.383 57.300 54.840 0.129 0.000 0.749 256 L CB -0.695 41.423 42.059 0.099 0.000 0.893 256 L HN 0.483 nan 8.230 nan 0.000 0.432 257 E N -0.722 119.509 120.200 0.051 0.000 2.072 257 E HA -0.279 4.071 4.350 0.001 0.000 0.191 257 E C 2.428 179.061 176.600 0.055 0.000 0.985 257 E CA 0.954 57.378 56.400 0.039 0.000 0.801 257 E CB -0.181 29.541 29.700 0.038 0.000 0.750 257 E HN 0.491 nan 8.360 nan 0.000 0.452 258 R N 0.322 120.856 120.500 0.057 0.000 2.081 258 R HA -0.156 4.184 4.340 0.001 0.000 0.235 258 R C 2.019 178.394 176.300 0.126 0.000 1.131 258 R CA 1.572 57.712 56.100 0.066 0.000 0.960 258 R CB 0.001 30.316 30.300 0.024 0.000 0.856 258 R HN 0.133 nan 8.270 nan 0.000 0.436 259 E N 0.145 120.438 120.200 0.154 0.000 2.047 259 E HA -0.113 4.238 4.350 0.001 0.000 0.191 259 E C 2.112 178.887 176.600 0.291 0.000 0.987 259 E CA 1.076 57.645 56.400 0.282 0.000 0.799 259 E CB -0.248 29.685 29.700 0.388 0.000 0.752 259 E HN 0.187 nan 8.360 nan 0.000 0.449 260 V N 1.524 121.523 119.914 0.142 0.000 2.407 260 V HA -0.253 3.868 4.120 0.001 0.000 0.248 260 V C 2.528 178.650 176.094 0.047 0.000 1.055 260 V CA 1.776 64.105 62.300 0.049 0.000 1.049 260 V CB -0.437 31.354 31.823 -0.053 0.000 0.662 260 V HN 0.187 nan 8.190 nan 0.000 0.455 261 Q N -0.494 119.348 119.800 0.071 0.000 2.079 261 Q HA -0.225 4.116 4.340 0.001 0.000 0.200 261 Q C 2.040 178.092 176.000 0.086 0.000 0.974 261 Q CA 2.022 57.855 55.803 0.050 0.000 0.840 261 Q CB -0.689 28.082 28.738 0.055 0.000 0.898 261 Q HN 0.732 nan 8.270 nan 0.000 0.430 262 Y N 0.229 120.551 120.300 0.038 0.000 2.181 262 Y HA -0.207 4.344 4.550 0.001 0.000 0.288 262 Y C 2.014 177.962 175.900 0.080 0.000 1.146 262 Y CA 2.287 60.417 58.100 0.050 0.000 1.164 262 Y CB -0.448 38.052 38.460 0.068 0.000 0.982 262 Y HN 0.145 nan 8.280 nan 0.000 0.515 263 T N 1.300 115.981 114.554 0.211 0.000 2.708 263 T HA -0.180 4.171 4.350 0.001 0.000 0.266 263 T C 2.008 176.608 174.700 -0.168 0.000 1.037 263 T CA 1.780 63.946 62.100 0.109 0.000 1.146 263 T CB -0.595 68.401 68.868 0.212 0.000 0.865 263 T HN 0.319 nan 8.240 nan 0.000 0.435 264 L N 0.868 121.979 121.223 -0.186 0.000 2.079 264 L HA -0.112 4.228 4.340 0.001 0.000 0.210 264 L C 2.864 179.600 176.870 -0.224 0.000 1.081 264 L CA 1.047 55.727 54.840 -0.267 0.000 0.752 264 L CB -0.536 41.396 42.059 -0.211 0.000 0.896 264 L HN 0.147 nan 8.230 nan 0.000 0.433 265 E N -0.326 119.764 120.200 -0.183 0.000 2.077 265 E HA -0.179 4.171 4.350 0.001 0.000 0.193 265 E C 2.249 178.738 176.600 -0.186 0.000 0.989 265 E CA 1.149 57.446 56.400 -0.171 0.000 0.800 265 E CB -0.169 29.432 29.700 -0.165 0.000 0.746 265 E HN 0.381 nan 8.360 nan 0.000 0.452 266 M N -0.043 119.412 119.600 -0.241 0.000 2.200 266 M HA -0.014 4.466 4.480 0.001 0.000 0.265 266 M C 2.413 178.643 176.300 -0.118 0.000 1.066 266 M CA 0.847 56.051 55.300 -0.159 0.000 1.127 266 M CB -0.726 31.838 32.600 -0.061 0.000 1.379 266 M HN 0.074 nan 8.290 nan 0.000 0.420 267 I N -0.027 120.409 120.570 -0.223 0.000 2.252 267 I HA -0.307 3.863 4.170 0.001 0.000 0.245 267 I C 2.291 178.377 176.117 -0.053 0.000 1.102 267 I CA 1.191 62.338 61.300 -0.255 0.000 1.385 267 I CB -0.351 37.296 38.000 -0.589 0.000 1.064 267 I HN 0.315 nan 8.210 nan 0.000 0.414 268 K N 0.313 120.665 120.400 -0.080 0.000 2.147 268 K HA -0.175 4.146 4.320 0.001 0.000 0.205 268 K C 1.991 178.686 176.600 0.158 0.000 1.049 268 K CA 1.188 57.491 56.287 0.026 0.000 0.936 268 K CB -0.088 32.343 32.500 -0.115 0.000 0.722 268 K HN 0.135 nan 8.250 nan 0.000 0.446 269 L N -0.096 121.160 121.223 0.056 0.000 2.072 269 L HA -0.083 4.258 4.340 0.001 0.000 0.205 269 L C 0.681 177.599 176.870 0.081 0.000 1.079 269 L CA 1.270 56.145 54.840 0.058 0.000 0.752 269 L CB 0.222 42.288 42.059 0.013 0.000 0.906 269 L HN -0.153 nan 8.230 nan 0.000 0.436 270 V N 0.780 120.747 119.914 0.089 0.000 2.558 270 V HA 0.205 4.325 4.120 0.001 0.000 0.261 270 V C -1.569 174.625 176.094 0.166 0.000 0.958 270 V CA -0.785 61.586 62.300 0.118 0.000 0.852 270 V CB 1.264 33.148 31.823 0.103 0.000 1.067 270 V HN 0.051 nan 8.190 nan 0.000 0.468 271 P HA -0.181 nan 4.420 nan 0.000 0.217 271 P C 0.563 178.153 177.300 0.483 0.000 1.148 271 P CA 1.235 64.551 63.100 0.361 0.000 0.828 271 P CB 0.277 32.194 31.700 0.360 0.000 0.783 272 H N 0.238 119.490 119.070 0.304 0.000 2.652 272 H HA 0.376 4.933 4.556 0.001 0.000 0.233 272 H C -0.573 174.950 175.328 0.323 0.000 1.762 272 H CA -0.483 55.793 56.048 0.380 0.000 1.285 272 H CB -1.121 28.784 29.762 0.239 0.000 1.668 272 H HN -0.108 nan 8.280 nan 0.000 0.550 273 N N 2.275 121.051 118.700 0.127 0.000 2.581 273 N HA 0.015 4.756 4.740 0.001 0.000 0.279 273 N C 0.596 175.885 175.510 -0.369 0.000 1.124 273 N CA -0.420 52.580 53.050 -0.084 0.000 0.833 273 N CB 0.964 39.434 38.487 -0.027 0.000 1.338 273 N HN 0.631 nan 8.380 nan 0.000 0.533 274 E N 1.461 121.224 120.200 -0.728 0.000 2.118 274 E HA -0.167 4.183 4.350 0.001 0.000 0.195 274 E C 0.723 177.057 176.600 -0.442 0.000 0.992 274 E CA 1.390 57.262 56.400 -0.881 0.000 0.804 274 E CB 0.307 29.617 29.700 -0.650 0.000 0.741 274 E HN 0.615 nan 8.360 nan 0.000 0.458 275 S N 0.347 115.808 115.700 -0.399 0.000 2.359 275 S HA -0.223 4.247 4.470 0.001 0.000 0.224 275 S C 2.043 176.087 174.600 -0.926 0.000 1.035 275 S CA 1.180 59.072 58.200 -0.512 0.000 1.018 275 S CB -0.349 62.596 63.200 -0.425 0.000 0.876 275 S HN 0.497 nan 8.310 nan 0.000 0.448 276 A N 0.520 122.668 122.820 -1.120 0.000 1.877 276 A HA -0.135 4.186 4.320 0.001 0.000 0.216 276 A C 1.881 179.038 177.584 -0.712 0.000 1.186 276 A CA 1.465 52.700 52.037 -1.337 0.000 0.620 276 A CB -1.114 17.348 19.000 -0.896 0.000 0.822 276 A HN 0.678 nan 8.150 nan 0.000 0.443 277 W N 0.293 121.341 121.300 -0.421 0.000 2.363 277 W HA -0.111 4.549 4.660 0.001 0.000 0.296 277 W C 2.108 178.565 176.519 -0.104 0.000 1.212 277 W CA 1.069 58.298 57.345 -0.193 0.000 1.260 277 W CB -0.278 29.095 29.460 -0.146 0.000 1.131 277 W HN 0.319 nan 8.180 nan 0.000 0.530 278 N N -0.830 117.874 118.700 0.007 0.000 2.244 278 N HA -0.220 4.521 4.740 0.001 0.000 0.183 278 N C 1.358 176.865 175.510 -0.005 0.000 1.016 278 N CA 1.338 54.388 53.050 -0.001 0.000 0.866 278 N CB -1.025 37.425 38.487 -0.063 0.000 0.980 278 N HN 0.223 nan 8.380 nan 0.000 0.430 279 Y N 1.224 121.412 120.300 -0.187 0.000 2.163 279 Y HA -0.094 4.456 4.550 0.001 0.000 0.288 279 Y C 2.214 178.091 175.900 -0.038 0.000 1.136 279 Y CA 0.956 59.002 58.100 -0.090 0.000 1.147 279 Y CB -0.606 37.812 38.460 -0.070 0.000 0.987 279 Y HN -0.020 nan 8.280 nan 0.000 0.509 280 L N 1.228 122.426 121.223 -0.041 0.000 2.012 280 L HA -0.221 4.120 4.340 0.001 0.000 0.210 280 L C 2.440 179.356 176.870 0.077 0.000 1.073 280 L CA 2.407 57.221 54.840 -0.043 0.000 0.748 280 L CB -0.953 41.056 42.059 -0.084 0.000 0.891 280 L HN 0.287 nan 8.230 nan 0.000 0.431 281 K N -1.125 119.420 120.400 0.242 0.000 2.097 281 K HA -0.086 4.234 4.320 0.001 0.000 0.205 281 K C 1.997 178.548 176.600 -0.082 0.000 1.050 281 K CA 1.136 57.487 56.287 0.108 0.000 0.938 281 K CB -0.536 31.950 32.500 -0.022 0.000 0.718 281 K HN 0.488 nan 8.250 nan 0.000 0.442 282 G N 2.118 110.838 108.800 -0.134 0.000 2.440 282 G HA2 -0.239 3.721 3.960 0.001 0.000 0.218 282 G HA3 -0.239 3.721 3.960 0.001 0.000 0.218 282 G C 1.456 176.188 174.900 -0.281 0.000 1.154 282 G CA 1.158 46.132 45.100 -0.209 0.000 0.767 282 G HN 0.536 nan 8.290 nan 0.000 0.552 283 I N -2.303 118.015 120.570 -0.419 0.000 3.291 283 I HA 0.294 4.465 4.170 0.001 0.000 0.279 283 I C 1.835 177.768 176.117 -0.307 0.000 1.294 283 I CA 0.643 61.628 61.300 -0.525 0.000 1.428 283 I CB -0.014 37.482 38.000 -0.840 0.000 1.070 283 I HN 0.106 nan 8.210 nan 0.000 0.478 284 L N 0.591 121.700 121.223 -0.191 0.000 2.685 284 L HA 0.076 4.417 4.340 0.001 0.000 0.235 284 L C 2.649 179.506 176.870 -0.022 0.000 1.070 284 L CA 0.370 55.148 54.840 -0.104 0.000 0.888 284 L CB -0.370 41.629 42.059 -0.101 0.000 1.203 284 L HN 0.273 nan 8.230 nan 0.000 0.499 285 Q N 0.678 120.439 119.800 -0.065 0.000 2.173 285 Q HA -0.279 4.062 4.340 0.001 0.000 0.208 285 Q C 0.782 176.771 176.000 -0.018 0.000 0.989 285 Q CA 2.310 58.078 55.803 -0.058 0.000 0.872 285 Q CB -0.226 28.456 28.738 -0.093 0.000 0.909 285 Q HN 0.401 nan 8.270 nan 0.000 0.420 286 D N 0.069 120.460 120.400 -0.015 0.000 2.333 286 D HA -0.020 4.620 4.640 0.001 0.000 0.208 286 D C 1.811 178.133 176.300 0.036 0.000 0.984 286 D CA 0.438 54.442 54.000 0.006 0.000 0.873 286 D CB 0.074 40.874 40.800 0.001 0.000 0.935 286 D HN 0.368 nan 8.370 nan 0.000 0.521 287 R N 0.391 120.933 120.500 0.070 0.000 2.161 287 R HA 0.201 4.542 4.340 0.001 0.000 0.213 287 R C 0.944 177.314 176.300 0.117 0.000 1.055 287 R CA 0.696 56.869 56.100 0.122 0.000 0.996 287 R CB 0.015 30.459 30.300 0.239 0.000 0.901 287 R HN 0.063 nan 8.270 nan 0.000 0.456 288 G N 1.574 110.447 108.800 0.123 0.000 3.017 288 G HA2 -0.123 3.838 3.960 0.001 0.000 0.680 288 G HA3 -0.123 3.838 3.960 0.001 0.000 0.680 288 G C 0.364 175.358 174.900 0.158 0.000 1.179 288 G CA -0.577 44.573 45.100 0.083 0.000 1.142 288 G HN 0.107 nan 8.290 nan 0.000 0.489 289 L N 1.310 122.615 121.223 0.137 0.000 2.129 289 L HA -0.196 4.144 4.340 0.001 0.000 0.212 289 L C 3.064 180.047 176.870 0.188 0.000 1.087 289 L CA 2.301 57.260 54.840 0.198 0.000 0.757 289 L CB -0.490 41.594 42.059 0.042 0.000 0.896 289 L HN 0.858 nan 8.230 nan 0.000 0.434 290 S N -0.558 115.187 115.700 0.076 0.000 2.515 290 S HA -0.115 4.355 4.470 0.001 0.000 0.231 290 S C 1.823 176.408 174.600 -0.025 0.000 0.987 290 S CA 0.372 58.595 58.200 0.038 0.000 0.936 290 S CB -0.288 62.923 63.200 0.018 0.000 0.766 290 S HN 0.414 nan 8.310 nan 0.000 0.528 291 R N -0.142 120.280 120.500 -0.130 0.000 2.313 291 R HA 0.160 4.501 4.340 0.001 0.000 0.199 291 R C -0.618 175.315 176.300 -0.612 0.000 0.958 291 R CA 0.339 56.212 56.100 -0.378 0.000 1.047 291 R CB -0.050 29.945 30.300 -0.509 0.000 0.955 291 R HN 0.512 nan 8.270 nan 0.000 0.481 292 Y N 0.304 120.624 120.300 0.033 0.000 2.837 292 Y HA 0.235 4.786 4.550 0.001 0.000 0.356 292 Y C -1.558 174.362 175.900 0.033 0.000 1.035 292 Y CA -2.769 55.351 58.100 0.035 0.000 1.165 292 Y CB 0.913 39.400 38.460 0.045 0.000 1.147 292 Y HN -0.038 nan 8.280 nan 0.000 0.628 293 P HA -0.209 nan 4.420 nan 0.000 0.216 293 P C 0.674 178.022 177.300 0.080 0.000 1.150 293 P CA 1.600 64.744 63.100 0.073 0.000 0.843 293 P CB 0.607 32.330 31.700 0.039 0.000 0.787 294 N N -0.425 118.328 118.700 0.088 0.000 2.331 294 N HA -0.075 4.665 4.740 0.001 0.000 0.180 294 N C 1.793 177.336 175.510 0.055 0.000 1.019 294 N CA 0.409 53.498 53.050 0.064 0.000 0.881 294 N CB -1.018 37.504 38.487 0.058 0.000 0.972 294 N HN 0.134 nan 8.380 nan 0.000 0.435 295 L N 0.632 121.906 121.223 0.085 0.000 2.027 295 L HA -0.012 4.329 4.340 0.001 0.000 0.206 295 L C 1.968 178.858 176.870 0.034 0.000 1.074 295 L CA 1.129 55.997 54.840 0.046 0.000 0.745 295 L CB -0.810 41.300 42.059 0.085 0.000 0.898 295 L HN 0.067 nan 8.230 nan 0.000 0.433 296 L N 0.191 121.455 121.223 0.068 0.000 2.012 296 L HA -0.235 4.105 4.340 0.001 0.000 0.210 296 L C 2.221 179.110 176.870 0.031 0.000 1.073 296 L CA 1.920 56.787 54.840 0.044 0.000 0.748 296 L CB -1.245 40.845 42.059 0.052 0.000 0.891 296 L HN 0.403 nan 8.230 nan 0.000 0.431 297 N N -0.536 118.186 118.700 0.037 0.000 2.188 297 N HA -0.182 4.559 4.740 0.001 0.000 0.184 297 N C 1.857 177.375 175.510 0.014 0.000 1.018 297 N CA 1.415 54.484 53.050 0.031 0.000 0.858 297 N CB -0.248 38.258 38.487 0.032 0.000 0.989 297 N HN 0.586 nan 8.380 nan 0.000 0.426 298 Q N 0.482 120.282 119.800 0.001 0.000 2.124 298 Q HA 0.011 4.351 4.340 0.001 0.000 0.202 298 Q C 2.195 178.180 176.000 -0.025 0.000 0.977 298 Q CA 0.779 56.570 55.803 -0.021 0.000 0.850 298 Q CB -0.018 28.696 28.738 -0.041 0.000 0.901 298 Q HN 0.355 nan 8.270 nan 0.000 0.429 299 L N 0.123 121.333 121.223 -0.021 0.000 2.056 299 L HA -0.185 4.155 4.340 0.001 0.000 0.207 299 L C 2.225 179.107 176.870 0.019 0.000 1.078 299 L CA 0.836 55.674 54.840 -0.002 0.000 0.749 299 L CB -0.355 41.693 42.059 -0.017 0.000 0.901 299 L HN 0.275 nan 8.230 nan 0.000 0.433 300 L N -0.338 120.897 121.223 0.020 0.000 2.187 300 L HA -0.233 4.107 4.340 0.001 0.000 0.213 300 L C 1.740 178.628 176.870 0.030 0.000 1.100 300 L CA 0.933 55.792 54.840 0.031 0.000 0.765 300 L CB -0.482 41.605 42.059 0.045 0.000 0.904 300 L HN 0.274 nan 8.230 nan 0.000 0.437 301 D N -0.535 119.878 120.400 0.021 0.000 2.323 301 D HA -0.031 4.610 4.640 0.001 0.000 0.209 301 D C 2.215 178.531 176.300 0.027 0.000 0.973 301 D CA 0.720 54.731 54.000 0.019 0.000 0.874 301 D CB 0.177 40.981 40.800 0.006 0.000 0.930 301 D HN 0.255 nan 8.370 nan 0.000 0.521 302 L N 0.008 121.248 121.223 0.029 0.000 2.375 302 L HA 0.017 4.357 4.340 0.001 0.000 0.215 302 L C 2.314 179.251 176.870 0.112 0.000 1.108 302 L CA 0.334 55.208 54.840 0.057 0.000 0.830 302 L CB -0.141 41.942 42.059 0.041 0.000 0.959 302 L HN -0.017 nan 8.230 nan 0.000 0.457 303 Q N 0.689 120.532 119.800 0.072 0.000 2.133 303 Q HA -0.225 4.116 4.340 0.001 0.000 0.208 303 Q C -0.473 175.560 176.000 0.055 0.000 0.991 303 Q CA 2.117 57.952 55.803 0.053 0.000 0.867 303 Q CB -0.638 28.117 28.738 0.027 0.000 0.911 303 Q HN 0.309 nan 8.270 nan 0.000 0.417 304 P HA -0.192 nan 4.420 nan 0.000 0.213 304 P C 1.226 178.560 177.300 0.056 0.000 1.170 304 P CA 2.326 65.455 63.100 0.048 0.000 0.902 304 P CB -0.055 31.674 31.700 0.049 0.000 0.789 305 S N -2.115 113.646 115.700 0.102 0.000 2.432 305 S HA -0.029 4.441 4.470 0.001 0.000 0.203 305 S C 1.339 175.977 174.600 0.063 0.000 0.987 305 S CA 0.147 58.389 58.200 0.070 0.000 0.908 305 S CB -1.673 61.576 63.200 0.081 0.000 0.883 305 S HN 0.113 nan 8.310 nan 0.000 0.577 306 H N 2.334 121.435 119.070 0.052 0.000 3.543 306 H HA 0.485 5.042 4.556 0.001 0.000 0.270 306 H C 0.605 175.996 175.328 0.105 0.000 1.056 306 H CA 0.263 56.363 56.048 0.087 0.000 1.232 306 H CB -1.032 28.791 29.762 0.101 0.000 1.294 306 H HN 0.328 nan 8.280 nan 0.000 0.729 307 S N 0.775 116.559 115.700 0.140 0.000 2.608 307 S HA 0.478 4.949 4.470 0.001 0.000 0.261 307 S C 0.298 174.934 174.600 0.060 0.000 1.314 307 S CA 0.090 58.334 58.200 0.074 0.000 0.992 307 S CB 0.417 63.627 63.200 0.017 0.000 0.935 307 S HN 0.636 nan 8.310 nan 0.000 0.564 308 S N 1.114 116.792 115.700 -0.037 0.000 2.686 308 S HA 0.355 4.826 4.470 0.001 0.000 0.273 308 S C -2.761 171.669 174.600 -0.283 0.000 1.060 308 S CA -0.796 57.353 58.200 -0.085 0.000 0.845 308 S CB 0.921 64.141 63.200 0.033 0.000 1.086 308 S HN 0.450 nan 8.310 nan 0.000 0.461 309 P HA -0.079 nan 4.420 nan 0.000 0.218 309 P C 1.087 178.080 177.300 -0.511 0.000 1.149 309 P CA 1.288 64.116 63.100 -0.453 0.000 0.817 309 P CB -0.316 31.125 31.700 -0.431 0.000 0.785 310 Y N -0.156 119.889 120.300 -0.425 0.000 2.181 310 Y HA -0.119 4.431 4.550 0.001 0.000 0.288 310 Y C 2.840 178.129 175.900 -1.018 0.000 1.146 310 Y CA 0.318 57.998 58.100 -0.700 0.000 1.164 310 Y CB -1.070 36.761 38.460 -1.048 0.000 0.982 310 Y HN -0.147 nan 8.280 nan 0.000 0.515 311 L N -0.153 120.449 121.223 -1.036 0.000 2.017 311 L HA -0.220 4.121 4.340 0.001 0.000 0.208 311 L C 2.069 178.715 176.870 -0.373 0.000 1.073 311 L CA 1.123 55.423 54.840 -0.899 0.000 0.745 311 L CB -0.315 41.479 42.059 -0.442 0.000 0.894 311 L HN 0.208 nan 8.230 nan 0.000 0.432 312 I N 0.520 120.902 120.570 -0.313 0.000 2.226 312 I HA -0.252 3.918 4.170 0.001 0.000 0.245 312 I C 2.863 178.842 176.117 -0.231 0.000 1.100 312 I CA 1.550 62.705 61.300 -0.242 0.000 1.374 312 I CB -1.961 35.863 38.000 -0.293 0.000 1.057 312 I HN 0.320 nan 8.210 nan 0.000 0.413 313 A N 0.322 122.992 122.820 -0.250 0.000 1.933 313 A HA -0.228 4.093 4.320 0.001 0.000 0.218 313 A C 2.339 179.910 177.584 -0.023 0.000 1.175 313 A CA 1.150 53.110 52.037 -0.129 0.000 0.628 313 A CB -1.046 17.992 19.000 0.064 0.000 0.814 313 A HN 0.366 nan 8.150 nan 0.000 0.444 314 F N 0.398 120.250 119.950 -0.162 0.000 2.134 314 F HA -0.144 4.383 4.527 0.001 0.000 0.299 314 F C 1.977 177.702 175.800 -0.125 0.000 1.097 314 F CA 1.609 59.560 58.000 -0.081 0.000 1.264 314 F CB -0.094 38.887 39.000 -0.031 0.000 1.001 314 F HN 0.142 nan 8.300 nan 0.000 0.479 315 L N -0.856 120.406 121.223 0.065 0.000 2.046 315 L HA -0.241 4.099 4.340 0.001 0.000 0.208 315 L C 2.318 179.006 176.870 -0.303 0.000 1.077 315 L CA 0.898 55.629 54.840 -0.183 0.000 0.747 315 L CB -0.889 41.068 42.059 -0.172 0.000 0.896 315 L HN -0.006 nan 8.230 nan 0.000 0.432 316 V N -0.167 119.688 119.914 -0.100 0.000 2.332 316 V HA -0.305 3.815 4.120 0.001 0.000 0.248 316 V C 2.083 178.170 176.094 -0.012 0.000 1.055 316 V CA 1.968 64.277 62.300 0.014 0.000 1.038 316 V CB -0.533 31.301 31.823 0.019 0.000 0.651 316 V HN 0.452 nan 8.190 nan 0.000 0.450 317 D N -0.262 120.091 120.400 -0.077 0.000 2.178 317 D HA -0.074 4.567 4.640 0.001 0.000 0.202 317 D C 2.073 178.292 176.300 -0.135 0.000 0.974 317 D CA 1.105 55.037 54.000 -0.113 0.000 0.841 317 D CB -0.082 40.586 40.800 -0.219 0.000 0.953 317 D HN 0.404 nan 8.370 nan 0.000 0.478 318 I N -0.041 120.421 120.570 -0.180 0.000 2.202 318 I HA -0.279 3.891 4.170 0.001 0.000 0.242 318 I C 2.181 178.248 176.117 -0.083 0.000 1.091 318 I CA 0.994 62.211 61.300 -0.137 0.000 1.368 318 I CB -0.329 37.575 38.000 -0.159 0.000 1.058 318 I HN 0.035 nan 8.210 nan 0.000 0.410 319 Y N 0.700 120.995 120.300 -0.008 0.000 2.165 319 Y HA -0.303 4.248 4.550 0.001 0.000 0.286 319 Y C 2.715 178.568 175.900 -0.078 0.000 1.155 319 Y CA 1.265 59.341 58.100 -0.039 0.000 1.164 319 Y CB -0.232 38.201 38.460 -0.044 0.000 0.978 319 Y HN 0.230 nan 8.280 nan 0.000 0.513 320 E N 0.513 120.757 120.200 0.073 0.000 2.110 320 E HA -0.267 4.083 4.350 0.001 0.000 0.193 320 E C 1.604 178.192 176.600 -0.019 0.000 0.988 320 E CA 1.456 57.853 56.400 -0.005 0.000 0.804 320 E CB -0.107 29.602 29.700 0.015 0.000 0.745 320 E HN 0.377 nan 8.360 nan 0.000 0.458 321 D N -0.248 120.149 120.400 -0.006 0.000 2.144 321 D HA -0.155 4.486 4.640 0.001 0.000 0.199 321 D C 2.011 178.312 176.300 0.002 0.000 0.984 321 D CA 1.218 55.217 54.000 -0.002 0.000 0.834 321 D CB 0.035 40.832 40.800 -0.005 0.000 0.955 321 D HN 0.210 nan 8.370 nan 0.000 0.465 322 M N -0.460 119.149 119.600 0.016 0.000 2.067 322 M HA -0.139 4.342 4.480 0.001 0.000 0.260 322 M C 2.324 178.609 176.300 -0.026 0.000 1.069 322 M CA 1.114 56.424 55.300 0.017 0.000 1.117 322 M CB -0.350 32.291 32.600 0.067 0.000 1.334 322 M HN 0.093 nan 8.290 nan 0.000 0.407 323 L N -0.372 120.794 121.223 -0.094 0.000 2.081 323 L HA -0.232 4.109 4.340 0.001 0.000 0.212 323 L C 2.248 179.066 176.870 -0.087 0.000 1.080 323 L CA 1.255 55.962 54.840 -0.221 0.000 0.754 323 L CB -0.667 40.996 42.059 -0.659 0.000 0.893 323 L HN 0.313 nan 8.230 nan 0.000 0.433 324 E N 0.075 120.265 120.200 -0.017 0.000 2.204 324 E HA -0.091 4.260 4.350 0.001 0.000 0.194 324 E C 0.711 177.338 176.600 0.044 0.000 0.989 324 E CA 0.574 57.016 56.400 0.070 0.000 0.824 324 E CB 0.200 29.935 29.700 0.059 0.000 0.756 324 E HN 0.362 nan 8.360 nan 0.000 0.477 325 N N 0.957 119.668 118.700 0.018 0.000 2.839 325 N HA 0.027 4.767 4.740 0.001 0.000 0.314 325 N C -0.717 174.798 175.510 0.010 0.000 1.449 325 N CA 0.605 53.662 53.050 0.012 0.000 1.050 325 N CB 0.625 39.113 38.487 0.003 0.000 1.364 325 N HN 0.166 nan 8.380 nan 0.000 0.512 326 Q N -0.375 119.437 119.800 0.019 0.000 2.386 326 Q HA -0.212 4.129 4.340 0.001 0.000 0.371 326 Q C 0.937 176.939 176.000 0.005 0.000 1.309 326 Q CA 1.092 56.904 55.803 0.016 0.000 1.175 326 Q CB -2.842 25.906 28.738 0.017 0.000 1.352 326 Q HN 0.719 nan 8.270 nan 0.000 0.326 327 C N -0.466 118.833 119.300 -0.002 0.000 2.641 327 C HA 0.777 5.237 4.460 0.001 0.000 0.318 327 C C 0.183 175.170 174.990 -0.005 0.000 1.490 327 C CA -0.710 58.306 59.018 -0.003 0.000 2.260 327 C CB 1.002 28.741 27.740 -0.001 0.000 2.103 327 C HN 0.739 nan 8.230 nan 0.000 0.641 328 D N 1.524 121.922 120.400 -0.005 0.000 2.225 328 D HA 0.296 4.936 4.640 0.001 0.000 0.248 328 D C -0.124 176.167 176.300 -0.015 0.000 1.096 328 D CA 0.508 54.504 54.000 -0.007 0.000 0.863 328 D CB 0.306 41.104 40.800 -0.004 0.000 1.156 328 D HN 0.649 nan 8.370 nan 0.000 0.450 329 N N 1.797 120.486 118.700 -0.019 0.000 2.814 329 N HA -0.189 4.552 4.740 0.001 0.000 0.247 329 N C 1.013 176.499 175.510 -0.041 0.000 1.089 329 N CA 0.386 53.418 53.050 -0.029 0.000 0.682 329 N CB -0.816 37.651 38.487 -0.034 0.000 0.970 329 N HN 0.544 nan 8.380 nan 0.000 0.554 330 K N 1.064 121.445 120.400 -0.031 0.000 2.032 330 K HA -0.241 4.080 4.320 0.001 0.000 0.218 330 K C 1.600 178.169 176.600 -0.051 0.000 1.054 330 K CA 2.172 58.436 56.287 -0.039 0.000 0.941 330 K CB -0.068 32.426 32.500 -0.010 0.000 0.720 330 K HN 0.192 nan 8.250 nan 0.000 0.449 331 E N 0.474 120.653 120.200 -0.035 0.000 2.204 331 E HA -0.186 4.164 4.350 0.001 0.000 0.195 331 E C 1.392 177.953 176.600 -0.065 0.000 0.990 331 E CA 1.623 58.000 56.400 -0.039 0.000 0.821 331 E CB -0.153 29.532 29.700 -0.025 0.000 0.750 331 E HN 0.417 nan 8.360 nan 0.000 0.477 332 D N -1.006 119.349 120.400 -0.074 0.000 2.162 332 D HA -0.082 4.558 4.640 0.001 0.000 0.203 332 D C 1.642 177.844 176.300 -0.164 0.000 0.967 332 D CA 0.638 54.578 54.000 -0.099 0.000 0.840 332 D CB 0.076 40.829 40.800 -0.079 0.000 0.972 332 D HN 0.100 nan 8.370 nan 0.000 0.482 333 I N 0.648 121.114 120.570 -0.174 0.000 2.252 333 I HA -0.141 4.029 4.170 0.001 0.000 0.245 333 I C 2.333 178.275 176.117 -0.291 0.000 1.102 333 I CA 0.575 61.708 61.300 -0.278 0.000 1.385 333 I CB -1.088 36.814 38.000 -0.163 0.000 1.064 333 I HN 0.210 nan 8.210 nan 0.000 0.414 334 L N 1.683 122.799 121.223 -0.178 0.000 2.042 334 L HA -0.211 4.130 4.340 0.001 0.000 0.210 334 L C 2.083 178.876 176.870 -0.127 0.000 1.076 334 L CA 1.925 56.686 54.840 -0.132 0.000 0.749 334 L CB -0.920 41.096 42.059 -0.072 0.000 0.893 334 L HN 0.225 nan 8.230 nan 0.000 0.432 335 N N -0.077 118.543 118.700 -0.133 0.000 2.244 335 N HA -0.157 4.584 4.740 0.001 0.000 0.183 335 N C 1.745 177.163 175.510 -0.154 0.000 1.016 335 N CA 1.272 54.254 53.050 -0.115 0.000 0.866 335 N CB -0.167 38.263 38.487 -0.094 0.000 0.980 335 N HN 0.487 nan 8.380 nan 0.000 0.430 336 K N 0.807 121.047 120.400 -0.268 0.000 2.097 336 K HA 0.037 4.358 4.320 0.001 0.000 0.205 336 K C 2.069 178.528 176.600 -0.235 0.000 1.050 336 K CA 1.074 57.154 56.287 -0.346 0.000 0.938 336 K CB -0.033 32.014 32.500 -0.756 0.000 0.718 336 K HN 0.103 nan 8.250 nan 0.000 0.442 337 A N 1.537 124.229 122.820 -0.213 0.000 1.841 337 A HA -0.119 4.201 4.320 0.001 0.000 0.214 337 A C 2.119 179.696 177.584 -0.011 0.000 1.195 337 A CA 1.179 53.221 52.037 0.009 0.000 0.611 337 A CB -0.739 18.277 19.000 0.026 0.000 0.835 337 A HN 0.143 nan 8.150 nan 0.000 0.443 338 L N -0.670 120.529 121.223 -0.040 0.000 2.079 338 L HA -0.230 4.111 4.340 0.001 0.000 0.210 338 L C 2.649 179.498 176.870 -0.036 0.000 1.081 338 L CA 1.809 56.632 54.840 -0.029 0.000 0.752 338 L CB -0.570 41.470 42.059 -0.031 0.000 0.896 338 L HN 0.591 nan 8.230 nan 0.000 0.433 339 E N 0.612 120.782 120.200 -0.050 0.000 2.077 339 E HA -0.220 4.131 4.350 0.001 0.000 0.193 339 E C 2.368 178.936 176.600 -0.054 0.000 0.989 339 E CA 1.063 57.433 56.400 -0.049 0.000 0.800 339 E CB 0.012 29.679 29.700 -0.055 0.000 0.746 339 E HN 0.475 nan 8.360 nan 0.000 0.452 340 L N 0.075 121.268 121.223 -0.051 0.000 2.093 340 L HA -0.203 4.138 4.340 0.001 0.000 0.208 340 L C 2.731 179.498 176.870 -0.172 0.000 1.085 340 L CA 0.642 55.426 54.840 -0.093 0.000 0.755 340 L CB -0.313 41.716 42.059 -0.050 0.000 0.904 340 L HN 0.364 nan 8.230 nan 0.000 0.435 341 C N -0.061 119.169 119.300 -0.117 0.000 2.432 341 C HA -0.199 4.262 4.460 0.001 0.000 0.277 341 C C 2.787 177.736 174.990 -0.068 0.000 1.249 341 C CA 1.254 60.215 59.018 -0.097 0.000 1.725 341 C CB -0.619 27.140 27.740 0.031 0.000 2.028 341 C HN 0.565 nan 8.230 nan 0.000 0.477 342 E N 0.646 120.820 120.200 -0.043 0.000 2.106 342 E HA -0.147 4.203 4.350 0.001 0.000 0.192 342 E C 1.900 178.468 176.600 -0.053 0.000 0.984 342 E CA 1.147 57.533 56.400 -0.024 0.000 0.806 342 E CB -0.162 29.527 29.700 -0.018 0.000 0.750 342 E HN 0.620 nan 8.360 nan 0.000 0.458 343 I N 0.487 121.002 120.570 -0.092 0.000 2.252 343 I HA -0.272 3.899 4.170 0.001 0.000 0.245 343 I C 2.319 178.348 176.117 -0.148 0.000 1.102 343 I CA 0.814 62.052 61.300 -0.105 0.000 1.385 343 I CB -0.238 37.694 38.000 -0.113 0.000 1.064 343 I HN 0.221 nan 8.210 nan 0.000 0.414 344 L N 0.647 121.710 121.223 -0.266 0.000 1.989 344 L HA -0.226 4.115 4.340 0.001 0.000 0.211 344 L C 2.877 179.662 176.870 -0.143 0.000 1.071 344 L CA 1.639 56.242 54.840 -0.395 0.000 0.749 344 L CB -0.717 40.709 42.059 -1.056 0.000 0.890 344 L HN 0.234 nan 8.230 nan 0.000 0.431 345 A N -0.558 122.250 122.820 -0.020 0.000 1.940 345 A HA -0.256 4.065 4.320 0.001 0.000 0.219 345 A C 2.388 180.014 177.584 0.069 0.000 1.176 345 A CA 2.037 54.154 52.037 0.135 0.000 0.631 345 A CB -0.388 18.709 19.000 0.161 0.000 0.814 345 A HN 0.347 nan 8.150 nan 0.000 0.446 346 K N -2.070 118.340 120.400 0.017 0.000 2.284 346 K HA 0.010 4.331 4.320 0.001 0.000 0.198 346 K C 1.170 177.768 176.600 -0.005 0.000 1.048 346 K CA 0.998 57.291 56.287 0.009 0.000 0.987 346 K CB 0.192 32.691 32.500 -0.003 0.000 0.800 346 K HN 0.381 nan 8.250 nan 0.000 0.486 347 E N -0.933 119.252 120.200 -0.025 0.000 2.684 347 E HA 0.051 4.401 4.350 0.001 0.000 0.204 347 E C 1.378 177.951 176.600 -0.045 0.000 0.900 347 E CA 0.152 56.533 56.400 -0.032 0.000 1.481 347 E CB 0.482 30.157 29.700 -0.040 0.000 1.468 347 E HN -0.005 nan 8.360 nan 0.000 0.778 348 K N 0.865 121.218 120.400 -0.078 0.000 2.305 348 K HA 0.037 4.358 4.320 0.001 0.000 0.199 348 K C 0.261 176.810 176.600 -0.085 0.000 1.047 348 K CA 0.739 56.964 56.287 -0.103 0.000 0.976 348 K CB 0.398 32.801 32.500 -0.162 0.000 0.765 348 K HN -0.039 nan 8.250 nan 0.000 0.474 349 D N 0.239 120.616 120.400 -0.038 0.000 3.060 349 D HA 0.012 4.653 4.640 0.001 0.000 0.326 349 D C 0.719 177.117 176.300 0.164 0.000 1.253 349 D CA 0.068 54.111 54.000 0.072 0.000 0.737 349 D CB 0.249 41.141 40.800 0.153 0.000 1.260 349 D HN 0.053 nan 8.370 nan 0.000 0.542 350 T N -1.702 112.908 114.554 0.093 0.000 2.849 350 T HA -0.178 4.172 4.350 0.001 0.000 0.270 350 T C 2.018 176.785 174.700 0.112 0.000 1.066 350 T CA 0.593 62.753 62.100 0.100 0.000 1.130 350 T CB -0.222 68.678 68.868 0.053 0.000 0.864 350 T HN 0.422 nan 8.240 nan 0.000 0.481 351 I N 0.163 120.793 120.570 0.100 0.000 2.756 351 I HA 0.023 4.194 4.170 0.001 0.000 0.262 351 I C 2.151 178.322 176.117 0.090 0.000 1.225 351 I CA 0.871 62.218 61.300 0.078 0.000 1.472 351 I CB -0.017 38.018 38.000 0.058 0.000 1.094 351 I HN 0.142 nan 8.210 nan 0.000 0.454 352 R N 0.177 120.773 120.500 0.161 0.000 2.552 352 R HA 0.044 4.384 4.340 0.001 0.000 0.314 352 R C 1.743 178.189 176.300 0.243 0.000 1.041 352 R CA -0.161 56.025 56.100 0.143 0.000 1.076 352 R CB 0.230 30.584 30.300 0.090 0.000 1.290 352 R HN 0.220 nan 8.270 nan 0.000 0.563 353 K N 1.393 121.934 120.400 0.234 0.000 2.032 353 K HA -0.245 4.076 4.320 0.001 0.000 0.218 353 K C 1.135 177.846 176.600 0.185 0.000 1.054 353 K CA 1.808 58.228 56.287 0.222 0.000 0.941 353 K CB 0.188 32.768 32.500 0.133 0.000 0.720 353 K HN 0.062 nan 8.250 nan 0.000 0.449 354 E N -0.332 119.943 120.200 0.125 0.000 2.110 354 E HA -0.203 4.147 4.350 0.001 0.000 0.193 354 E C 1.901 178.573 176.600 0.119 0.000 0.988 354 E CA 1.071 57.531 56.400 0.099 0.000 0.804 354 E CB -0.380 29.353 29.700 0.055 0.000 0.745 354 E HN 0.509 nan 8.360 nan 0.000 0.458 355 Y N -0.107 120.171 120.300 -0.038 0.000 2.163 355 Y HA -0.209 4.341 4.550 0.001 0.000 0.288 355 Y C 2.003 177.869 175.900 -0.057 0.000 1.136 355 Y CA 1.571 59.606 58.100 -0.109 0.000 1.147 355 Y CB -0.674 37.579 38.460 -0.346 0.000 0.987 355 Y HN -0.006 nan 8.280 nan 0.000 0.509 356 W N 0.261 121.559 121.300 -0.003 0.000 2.363 356 W HA -0.125 4.536 4.660 0.001 0.000 0.296 356 W C 2.597 179.051 176.519 -0.108 0.000 1.212 356 W CA 1.119 58.392 57.345 -0.120 0.000 1.260 356 W CB -0.236 29.226 29.460 0.003 0.000 1.131 356 W HN -0.107 nan 8.180 nan 0.000 0.530 357 R N -0.598 120.008 120.500 0.175 0.000 2.092 357 R HA -0.208 4.133 4.340 0.001 0.000 0.231 357 R C 2.143 178.481 176.300 0.063 0.000 1.119 357 R CA 1.831 57.996 56.100 0.107 0.000 0.970 357 R CB -0.972 29.389 30.300 0.102 0.000 0.864 357 R HN 0.340 nan 8.270 nan 0.000 0.440 358 Y N 0.382 120.626 120.300 -0.094 0.000 2.181 358 Y HA -0.169 4.382 4.550 0.001 0.000 0.288 358 Y C 1.654 177.454 175.900 -0.167 0.000 1.146 358 Y CA 1.267 59.291 58.100 -0.128 0.000 1.164 358 Y CB -0.091 38.279 38.460 -0.149 0.000 0.982 358 Y HN -0.059 nan 8.280 nan 0.000 0.515 359 I N 0.759 121.029 120.570 -0.501 0.000 2.226 359 I HA -0.196 3.975 4.170 0.001 0.000 0.245 359 I C 2.660 178.635 176.117 -0.237 0.000 1.100 359 I CA 1.520 62.514 61.300 -0.509 0.000 1.374 359 I CB -1.955 35.840 38.000 -0.342 0.000 1.057 359 I HN 0.454 nan 8.210 nan 0.000 0.413 360 G N 0.890 109.632 108.800 -0.097 0.000 2.459 360 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 360 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 360 G C 1.858 176.719 174.900 -0.066 0.000 1.183 360 G CA 0.380 45.457 45.100 -0.039 0.000 0.776 360 G HN 0.314 nan 8.290 nan 0.000 0.552 361 R N 0.413 120.864 120.500 -0.081 0.000 2.127 361 R HA -0.038 4.302 4.340 0.001 0.000 0.238 361 R C 2.959 179.194 176.300 -0.108 0.000 1.134 361 R CA 1.369 57.429 56.100 -0.067 0.000 0.975 361 R CB -0.315 29.967 30.300 -0.031 0.000 0.865 361 R HN 0.328 nan 8.270 nan 0.000 0.447 362 S N 1.214 116.786 115.700 -0.214 0.000 2.368 362 S HA -0.057 4.414 4.470 0.001 0.000 0.224 362 S C 1.990 176.526 174.600 -0.106 0.000 1.029 362 S CA 0.924 58.992 58.200 -0.220 0.000 0.988 362 S CB -0.127 62.832 63.200 -0.401 0.000 0.838 362 S HN 0.213 nan 8.310 nan 0.000 0.462 363 L N 1.354 122.544 121.223 -0.057 0.000 2.056 363 L HA -0.167 4.174 4.340 0.001 0.000 0.207 363 L C 2.796 179.723 176.870 0.096 0.000 1.078 363 L CA 1.209 56.094 54.840 0.074 0.000 0.749 363 L CB -0.618 41.476 42.059 0.058 0.000 0.901 363 L HN 0.369 nan 8.230 nan 0.000 0.433 364 Q N -0.076 119.737 119.800 0.021 0.000 1.993 364 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 364 Q C 2.315 178.310 176.000 -0.008 0.000 0.984 364 Q CA 2.037 57.849 55.803 0.015 0.000 0.837 364 Q CB -0.325 28.410 28.738 -0.005 0.000 0.902 364 Q HN 0.583 nan 8.270 nan 0.000 0.423 365 S N 0.190 115.868 115.700 -0.037 0.000 2.537 365 S HA -0.102 4.369 4.470 0.001 0.000 0.240 365 S C 1.612 176.150 174.600 -0.103 0.000 0.981 365 S CA 1.193 59.360 58.200 -0.056 0.000 0.948 365 S CB 0.053 63.222 63.200 -0.052 0.000 0.759 365 S HN 0.096 nan 8.310 nan 0.000 0.531 366 K N 1.044 121.352 120.400 -0.154 0.000 2.335 366 K HA 0.185 4.506 4.320 0.001 0.000 0.195 366 K C -0.464 175.779 176.600 -0.595 0.000 1.058 366 K CA 0.504 56.563 56.287 -0.380 0.000 0.988 366 K CB 0.183 32.401 32.500 -0.470 0.000 0.880 366 K HN 0.594 nan 8.250 nan 0.000 0.513 367 H N -0.644 118.410 119.070 -0.027 0.000 2.448 367 H HA 0.534 5.091 4.556 0.001 0.000 0.237 367 H C -1.196 174.118 175.328 -0.023 0.000 1.391 367 H CA -0.509 55.526 56.048 -0.022 0.000 1.477 367 H CB 1.122 30.871 29.762 -0.021 0.000 1.520 367 H HN -0.058 nan 8.280 nan 0.000 0.502 368 S N 0.000 115.726 115.700 0.044 0.000 2.498 368 S HA 0.000 4.471 4.470 0.001 0.000 0.327 368 S CA 0.000 58.215 58.200 0.025 0.000 1.107 368 S CB 0.000 63.207 63.200 0.012 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517