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_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 0.000 175.812 175.800 0.020 0.000 0.967 55 F CA 0.000 58.009 58.000 0.015 0.000 1.383 55 F CB 0.000 39.008 39.000 0.014 0.000 1.145 56 L N 2.332 123.705 121.223 0.250 0.000 2.454 56 L HA 0.416 4.756 4.340 -0.000 0.000 0.284 56 L C 0.543 177.535 176.870 0.204 0.000 1.139 56 L CA 0.152 55.075 54.840 0.139 0.000 0.911 56 L CB -0.148 41.923 42.059 0.020 0.000 1.262 56 L HN 0.342 nan 8.230 nan 0.000 0.453 57 S N 3.538 119.337 115.700 0.165 0.000 2.559 57 S HA 0.009 4.479 4.470 -0.000 0.000 0.282 57 S C 1.435 176.112 174.600 0.128 0.000 1.336 57 S CA -0.166 58.108 58.200 0.124 0.000 1.037 57 S CB 0.396 63.638 63.200 0.071 0.000 0.853 57 S HN 0.730 nan 8.310 nan 0.000 0.523 58 L N 1.956 123.138 121.223 -0.067 0.000 2.465 58 L HA -0.011 4.329 4.340 -0.000 0.000 0.224 58 L C 0.743 177.358 176.870 -0.425 0.000 1.145 58 L CA 1.159 55.726 54.840 -0.454 0.000 0.834 58 L CB -0.299 41.554 42.059 -0.344 0.000 0.944 58 L HN 0.772 nan 8.230 nan 0.000 0.451 59 D N -3.447 116.859 120.400 -0.155 0.000 2.535 59 D HA 0.035 4.675 4.640 -0.000 0.000 0.229 59 D C 0.599 176.894 176.300 -0.008 0.000 1.238 59 D CA -0.161 53.785 54.000 -0.088 0.000 0.824 59 D CB 0.171 40.937 40.800 -0.058 0.000 1.045 59 D HN -0.118 nan 8.370 nan 0.000 0.500 60 S N 0.871 116.596 115.700 0.041 0.000 2.562 60 S HA 0.174 4.644 4.470 -0.000 0.000 0.281 60 S C -1.311 173.337 174.600 0.079 0.000 1.333 60 S CA -1.033 57.209 58.200 0.069 0.000 1.052 60 S CB 1.114 64.374 63.200 0.101 0.000 0.884 60 S HN -0.162 nan 8.310 nan 0.000 0.506 61 P HA -0.062 nan 4.420 nan 0.000 0.216 61 P C 0.950 178.282 177.300 0.053 0.000 1.150 61 P CA 1.273 64.400 63.100 0.043 0.000 0.837 61 P CB -0.153 31.562 31.700 0.025 0.000 0.786 62 T N -5.200 109.382 114.554 0.046 0.000 3.278 62 T HA 0.055 4.405 4.350 -0.000 0.000 0.251 62 T C 0.217 174.929 174.700 0.020 0.000 1.039 62 T CA -0.525 61.587 62.100 0.020 0.000 0.935 62 T CB -1.320 67.541 68.868 -0.012 0.000 1.034 62 T HN -0.011 nan 8.240 nan 0.000 0.575 63 Y N 1.797 122.073 120.300 -0.040 0.000 2.497 63 Y HA 0.418 4.968 4.550 -0.000 0.000 0.334 63 Y C -0.507 175.351 175.900 -0.070 0.000 1.199 63 Y CA -0.399 57.667 58.100 -0.056 0.000 1.425 63 Y CB 0.560 38.997 38.460 -0.038 0.000 1.291 63 Y HN 0.051 nan 8.280 nan 0.000 0.562 64 V N 7.446 126.847 119.914 -0.855 0.000 2.588 64 V HA 0.246 4.366 4.120 -0.000 0.000 0.304 64 V C -0.264 175.355 176.094 -0.791 0.000 1.042 64 V CA -1.311 60.647 62.300 -0.571 0.000 0.877 64 V CB 1.675 33.269 31.823 -0.382 0.000 0.996 64 V HN 0.712 nan 8.190 nan 0.000 0.425 65 L N 3.295 124.324 121.223 -0.323 0.000 2.506 65 L HA 0.081 4.421 4.340 -0.000 0.000 0.281 65 L C 1.152 177.824 176.870 -0.330 0.000 1.228 65 L CA 0.298 55.044 54.840 -0.157 0.000 0.850 65 L CB 0.130 42.201 42.059 0.020 0.000 1.110 65 L HN 0.709 nan 8.230 nan 0.000 0.496 66 Y N 1.198 121.231 120.300 -0.445 0.000 2.274 66 Y HA -0.233 4.317 4.550 -0.000 0.000 0.290 66 Y C 2.475 177.974 175.900 -0.668 0.000 1.145 66 Y CA 1.383 59.006 58.100 -0.796 0.000 1.203 66 Y CB -0.221 37.392 38.460 -1.412 0.000 0.984 66 Y HN 0.566 nan 8.280 nan 0.000 0.533 67 R N -0.189 120.191 120.500 -0.200 0.000 2.193 67 R HA -0.111 4.229 4.340 -0.000 0.000 0.229 67 R C 0.307 176.627 176.300 0.033 0.000 1.110 67 R CA 1.890 58.036 56.100 0.077 0.000 0.988 67 R CB -0.282 30.127 30.300 0.181 0.000 0.871 67 R HN 0.168 nan 8.270 nan 0.000 0.458 68 D N 0.421 120.788 120.400 -0.055 0.000 2.424 68 D HA 0.108 4.748 4.640 -0.000 0.000 0.220 68 D C -0.310 175.945 176.300 -0.075 0.000 1.150 68 D CA 0.022 53.993 54.000 -0.047 0.000 0.831 68 D CB 0.395 41.159 40.800 -0.060 0.000 0.981 68 D HN 0.213 nan 8.370 nan 0.000 0.500 69 R N 0.361 120.813 120.500 -0.080 0.000 2.346 69 R HA 0.541 4.881 4.340 -0.000 0.000 0.311 69 R C 0.967 177.301 176.300 0.055 0.000 0.983 69 R CA -0.367 55.709 56.100 -0.041 0.000 0.880 69 R CB 1.728 32.001 30.300 -0.045 0.000 1.100 69 R HN -0.129 nan 8.270 nan 0.000 0.453 70 A N 3.275 126.104 122.820 0.014 0.000 1.908 70 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 70 A C 1.447 179.033 177.584 0.004 0.000 1.181 70 A CA 1.501 53.545 52.037 0.012 0.000 0.627 70 A CB -0.233 18.757 19.000 -0.017 0.000 0.818 70 A HN 0.804 nan 8.150 nan 0.000 0.445 71 E N -1.520 118.658 120.200 -0.035 0.000 2.396 71 E HA -0.191 4.159 4.350 -0.000 0.000 0.200 71 E C 0.650 177.052 176.600 -0.330 0.000 1.023 71 E CA 1.053 57.339 56.400 -0.189 0.000 0.857 71 E CB -0.319 29.222 29.700 -0.265 0.000 0.775 71 E HN 0.905 nan 8.360 nan 0.000 0.525 72 W N -0.543 120.760 121.300 0.005 0.000 2.818 72 W HA 0.551 5.211 4.660 0.000 0.000 0.403 72 W C 1.532 178.127 176.519 0.127 0.000 0.991 72 W CA -0.163 57.227 57.345 0.074 0.000 1.925 72 W CB 0.264 29.728 29.460 0.008 0.000 1.166 72 W HN 0.057 nan 8.180 nan 0.000 0.605 73 A N 0.856 123.800 122.820 0.207 0.000 2.015 73 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 73 A C 1.917 179.589 177.584 0.146 0.000 1.163 73 A CA 2.061 54.198 52.037 0.167 0.000 0.646 73 A CB -0.463 18.590 19.000 0.089 0.000 0.806 73 A HN 0.337 nan 8.150 nan 0.000 0.448 74 D N -0.361 120.105 120.400 0.111 0.000 2.269 74 D HA -0.047 4.593 4.640 -0.000 0.000 0.208 74 D C 0.642 177.008 176.300 0.110 0.000 0.963 74 D CA 0.360 54.407 54.000 0.078 0.000 0.864 74 D CB -0.290 40.526 40.800 0.027 0.000 0.936 74 D HN 0.279 nan 8.370 nan 0.000 0.505 75 I N 1.902 122.595 120.570 0.204 0.000 2.428 75 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 75 I C -0.003 176.194 176.117 0.134 0.000 1.019 75 I CA -0.462 60.966 61.300 0.213 0.000 1.351 75 I CB 1.218 39.470 38.000 0.420 0.000 1.412 75 I HN -0.187 nan 8.210 nan 0.000 0.513 76 D N 8.174 128.580 120.400 0.010 0.000 2.359 76 D HA 0.267 4.907 4.640 -0.000 0.000 0.230 76 D C -2.044 174.117 176.300 -0.232 0.000 1.118 76 D CA -1.040 52.914 54.000 -0.076 0.000 0.844 76 D CB 1.360 42.133 40.800 -0.044 0.000 1.059 76 D HN 0.266 nan 8.370 nan 0.000 0.493 77 P HA -0.023 nan 4.420 nan 0.000 0.266 77 P C -0.376 176.751 177.300 -0.289 0.000 1.195 77 P CA -0.219 62.507 63.100 -0.625 0.000 0.768 77 P CB 0.986 32.233 31.700 -0.755 0.000 0.838 78 V N 5.525 125.297 119.914 -0.237 0.000 2.347 78 V HA 0.301 4.421 4.120 -0.000 0.000 0.280 78 V C -1.710 174.332 176.094 -0.087 0.000 1.021 78 V CA -1.860 60.361 62.300 -0.132 0.000 0.847 78 V CB 1.282 33.034 31.823 -0.119 0.000 0.990 78 V HN 0.606 nan 8.190 nan 0.000 0.444 79 P HA 0.242 nan 4.420 nan 0.000 0.281 79 P C -1.104 176.195 177.300 -0.002 0.000 1.249 79 P CA -0.596 62.494 63.100 -0.017 0.000 0.810 79 P CB 1.338 33.033 31.700 -0.009 0.000 1.008 80 Q N 2.461 122.271 119.800 0.018 0.000 2.243 80 Q HA 0.298 4.638 4.340 -0.000 0.000 0.252 80 Q C -1.066 174.951 176.000 0.027 0.000 0.909 80 Q CA -0.501 55.316 55.803 0.024 0.000 0.922 80 Q CB 0.306 29.065 28.738 0.034 0.000 1.215 80 Q HN 0.404 nan 8.270 nan 0.000 0.427 81 N N 2.261 120.974 118.700 0.021 0.000 2.461 81 N HA 0.224 4.964 4.740 -0.000 0.000 0.284 81 N C -1.281 174.240 175.510 0.018 0.000 1.049 81 N CA -0.725 52.337 53.050 0.019 0.000 0.889 81 N CB 1.630 40.124 38.487 0.012 0.000 1.365 81 N HN 0.449 nan 8.380 nan 0.000 0.499 82 D N 1.284 121.695 120.400 0.020 0.000 2.328 82 D HA 0.180 4.820 4.640 -0.000 0.000 0.226 82 D C 0.927 177.234 176.300 0.010 0.000 1.066 82 D CA 0.681 54.690 54.000 0.016 0.000 0.861 82 D CB -0.072 40.737 40.800 0.015 0.000 0.912 82 D HN 0.860 nan 8.370 nan 0.000 0.521 83 G N 2.342 111.148 108.800 0.010 0.000 2.725 83 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 83 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 83 G C -1.377 173.526 174.900 0.005 0.000 1.357 83 G CA -0.232 44.873 45.100 0.007 0.000 0.866 83 G HN 0.011 nan 8.290 nan 0.000 0.548 84 P HA 0.010 nan 4.420 nan 0.000 0.215 84 P C 0.808 178.108 177.300 0.000 0.000 1.157 84 P CA 1.842 64.943 63.100 0.002 0.000 0.874 84 P CB -0.014 31.687 31.700 0.002 0.000 0.790 85 S N 1.538 117.238 115.700 -0.000 0.000 2.406 85 S HA 0.326 4.796 4.470 -0.000 0.000 0.224 85 S C -2.270 172.328 174.600 -0.003 0.000 1.426 85 S CA -0.920 57.279 58.200 -0.003 0.000 1.179 85 S CB 0.826 64.024 63.200 -0.003 0.000 1.042 85 S HN 0.200 nan 8.310 nan 0.000 0.479 86 P HA 0.284 nan 4.420 nan 0.000 0.271 86 P C -0.770 176.523 177.300 -0.011 0.000 1.216 86 P CA -0.275 62.821 63.100 -0.005 0.000 0.776 86 P CB 0.820 32.516 31.700 -0.006 0.000 0.881 87 V N 2.806 122.715 119.914 -0.010 0.000 2.581 87 V HA 0.115 4.235 4.120 -0.000 0.000 0.303 87 V C 0.587 176.670 176.094 -0.019 0.000 1.041 87 V CA -0.824 61.468 62.300 -0.013 0.000 0.907 87 V CB 1.626 33.444 31.823 -0.008 0.000 0.994 87 V HN 0.482 nan 8.190 nan 0.000 0.442 88 V N 2.544 122.443 119.914 -0.026 0.000 5.691 88 V HA -0.221 3.899 4.120 -0.000 0.000 0.288 88 V C 0.469 176.533 176.094 -0.050 0.000 0.615 88 V CA 1.288 63.566 62.300 -0.036 0.000 0.619 88 V CB -1.696 30.113 31.823 -0.025 0.000 0.296 88 V HN 1.109 nan 8.190 nan 0.000 0.834 89 Q N 1.265 121.029 119.800 -0.060 0.000 2.279 89 Q HA 0.600 4.940 4.340 -0.000 0.000 0.256 89 Q C -0.232 175.677 176.000 -0.152 0.000 0.937 89 Q CA -0.606 55.149 55.803 -0.080 0.000 0.933 89 Q CB 1.009 29.712 28.738 -0.058 0.000 1.189 89 Q HN 0.755 nan 8.270 nan 0.000 0.417 90 I N 5.434 125.860 120.570 -0.240 0.000 2.353 90 I HA 0.218 4.388 4.170 -0.000 0.000 0.293 90 I C 0.021 175.745 176.117 -0.656 0.000 0.992 90 I CA -1.155 59.870 61.300 -0.458 0.000 1.268 90 I CB 0.981 38.620 38.000 -0.600 0.000 1.387 90 I HN 0.630 nan 8.210 nan 0.000 0.478 91 I N 4.381 124.635 120.570 -0.527 0.000 2.474 91 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 91 I C -1.044 174.718 176.117 -0.591 0.000 1.048 91 I CA 0.060 61.113 61.300 -0.412 0.000 1.383 91 I CB 0.054 37.928 38.000 -0.210 0.000 1.412 91 I HN 0.283 nan 8.210 nan 0.000 0.531 92 Y N 3.344 123.551 120.300 -0.156 0.000 2.468 92 Y HA 0.581 5.131 4.550 0.000 0.000 0.342 92 Y C 0.881 176.752 175.900 -0.048 0.000 1.021 92 Y CA -0.811 57.171 58.100 -0.197 0.000 1.079 92 Y CB 1.987 40.331 38.460 -0.195 0.000 1.226 92 Y HN 0.832 nan 8.280 nan 0.000 0.460 93 S N 0.227 116.038 115.700 0.184 0.000 2.600 93 S HA 0.052 4.522 4.470 -0.000 0.000 0.265 93 S C 1.029 175.752 174.600 0.205 0.000 1.325 93 S CA -0.482 57.815 58.200 0.162 0.000 1.002 93 S CB 1.293 64.587 63.200 0.155 0.000 0.921 93 S HN 0.818 nan 8.310 nan 0.000 0.554 94 E N 1.043 121.333 120.200 0.150 0.000 2.058 94 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 94 E C 1.938 178.641 176.600 0.172 0.000 0.997 94 E CA 1.820 58.307 56.400 0.145 0.000 0.801 94 E CB -0.260 29.507 29.700 0.112 0.000 0.746 94 E HN 0.758 nan 8.360 nan 0.000 0.450 95 K N -1.008 119.491 120.400 0.165 0.000 2.032 95 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 95 K C 2.188 178.886 176.600 0.163 0.000 1.048 95 K CA 1.463 57.841 56.287 0.152 0.000 0.927 95 K CB -0.386 32.153 32.500 0.066 0.000 0.712 95 K HN 0.190 nan 8.250 nan 0.000 0.441 96 F N 1.412 121.404 119.950 0.070 0.000 2.075 96 F HA -0.205 4.322 4.527 0.000 0.000 0.297 96 F C 2.657 178.488 175.800 0.051 0.000 1.113 96 F CA 1.618 59.660 58.000 0.071 0.000 1.218 96 F CB -0.112 38.955 39.000 0.111 0.000 0.984 96 F HN -0.035 nan 8.300 nan 0.000 0.472 97 R N 0.282 121.012 120.500 0.384 0.000 2.105 97 R HA -0.234 4.106 4.340 -0.000 0.000 0.239 97 R C 1.929 178.327 176.300 0.162 0.000 1.135 97 R CA 2.126 58.366 56.100 0.233 0.000 0.967 97 R CB -0.680 29.739 30.300 0.198 0.000 0.861 97 R HN 0.438 nan 8.270 nan 0.000 0.442 98 D N -0.645 119.849 120.400 0.158 0.000 2.084 98 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 98 D C 1.839 178.176 176.300 0.063 0.000 0.990 98 D CA 1.573 55.668 54.000 0.159 0.000 0.826 98 D CB 0.094 41.002 40.800 0.179 0.000 0.971 98 D HN 0.061 nan 8.370 nan 0.000 0.453 99 V N -0.251 119.613 119.914 -0.084 0.000 2.287 99 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 99 V C 2.017 177.840 176.094 -0.451 0.000 1.053 99 V CA 1.715 63.768 62.300 -0.412 0.000 1.027 99 V CB -0.796 30.737 31.823 -0.484 0.000 0.646 99 V HN 0.333 nan 8.190 nan 0.000 0.447 100 Y N 0.052 120.219 120.300 -0.223 0.000 2.439 100 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 100 Y C 2.413 178.286 175.900 -0.046 0.000 1.130 100 Y CA 1.205 59.227 58.100 -0.130 0.000 1.254 100 Y CB -0.205 38.155 38.460 -0.167 0.000 1.000 100 Y HN 0.311 nan 8.280 nan 0.000 0.554 101 D N -1.290 119.138 120.400 0.046 0.000 2.178 101 D HA -0.173 4.467 4.640 -0.000 0.000 0.202 101 D C 1.467 177.656 176.300 -0.185 0.000 0.974 101 D CA 1.375 55.352 54.000 -0.040 0.000 0.841 101 D CB -0.179 40.599 40.800 -0.036 0.000 0.953 101 D HN 0.370 nan 8.370 nan 0.000 0.478 102 Y N -0.652 119.516 120.300 -0.220 0.000 2.420 102 Y HA -0.020 4.529 4.550 -0.000 0.000 0.292 102 Y C 1.956 177.687 175.900 -0.282 0.000 1.119 102 Y CA 0.111 58.033 58.100 -0.296 0.000 1.229 102 Y CB -0.248 37.859 38.460 -0.589 0.000 1.026 102 Y HN -0.103 nan 8.280 nan 0.000 0.554 103 F N 0.909 120.667 119.950 -0.319 0.000 2.134 103 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 103 F C 2.264 177.920 175.800 -0.241 0.000 1.097 103 F CA 1.511 59.308 58.000 -0.338 0.000 1.264 103 F CB -0.306 38.389 39.000 -0.508 0.000 1.001 103 F HN -0.195 nan 8.300 nan 0.000 0.479 104 R N 0.061 120.431 120.500 -0.216 0.000 2.091 104 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 104 R C 2.488 178.607 176.300 -0.302 0.000 1.136 104 R CA 1.317 57.263 56.100 -0.257 0.000 0.959 104 R CB -0.786 29.461 30.300 -0.088 0.000 0.856 104 R HN 0.418 nan 8.270 nan 0.000 0.437 105 A N 0.281 122.956 122.820 -0.242 0.000 1.858 105 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 105 A C 2.304 179.788 177.584 -0.166 0.000 1.190 105 A CA 1.574 53.503 52.037 -0.180 0.000 0.617 105 A CB -0.715 18.185 19.000 -0.165 0.000 0.827 105 A HN 0.143 nan 8.150 nan 0.000 0.443 106 V N 0.059 119.870 119.914 -0.171 0.000 2.332 106 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 106 V C 2.551 178.411 176.094 -0.389 0.000 1.055 106 V CA 1.886 64.104 62.300 -0.136 0.000 1.038 106 V CB -0.669 31.153 31.823 -0.003 0.000 0.651 106 V HN 0.554 nan 8.190 nan 0.000 0.450 107 L N -0.486 120.277 121.223 -0.768 0.000 1.994 107 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 107 L C 2.682 179.302 176.870 -0.417 0.000 1.071 107 L CA 2.164 56.466 54.840 -0.897 0.000 0.745 107 L CB -0.531 40.919 42.059 -1.015 0.000 0.892 107 L HN 0.420 nan 8.230 nan 0.000 0.431 108 Q N 0.143 119.761 119.800 -0.304 0.000 2.248 108 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 108 Q C 1.677 177.616 176.000 -0.101 0.000 0.984 108 Q CA 1.525 57.230 55.803 -0.162 0.000 0.875 108 Q CB 0.151 28.809 28.738 -0.133 0.000 0.910 108 Q HN 0.437 nan 8.270 nan 0.000 0.433 109 R N -0.226 120.217 120.500 -0.096 0.000 2.397 109 R HA 0.051 4.391 4.340 -0.000 0.000 0.241 109 R C -0.162 176.143 176.300 0.008 0.000 0.914 109 R CA 0.414 56.495 56.100 -0.031 0.000 1.071 109 R CB 0.397 30.689 30.300 -0.013 0.000 1.116 109 R HN 0.151 nan 8.270 nan 0.000 0.524 110 D N 2.957 123.358 120.400 0.000 0.000 2.701 110 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 110 D C -0.434 175.980 176.300 0.190 0.000 1.155 110 D CA 0.831 54.911 54.000 0.132 0.000 0.649 110 D CB -0.797 40.073 40.800 0.117 0.000 1.050 110 D HN 0.436 nan 8.370 nan 0.000 0.425 111 E N 0.609 120.923 120.200 0.190 0.000 2.220 111 E HA -0.012 4.338 4.350 -0.000 0.000 0.272 111 E C 0.243 176.973 176.600 0.216 0.000 1.099 111 E CA -0.316 56.186 56.400 0.170 0.000 0.907 111 E CB 0.406 30.190 29.700 0.140 0.000 1.022 111 E HN 0.074 nan 8.360 nan 0.000 0.428 112 R N 3.342 123.900 120.500 0.097 0.000 4.680 112 R HA 0.101 4.441 4.340 -0.000 0.000 0.222 112 R C -0.108 176.191 176.300 -0.002 0.000 1.803 112 R CA -0.112 55.994 56.100 0.010 0.000 1.560 112 R CB -0.577 29.704 30.300 -0.031 0.000 1.412 112 R HN 0.419 nan 8.270 nan 0.000 0.815 113 S N -1.185 114.542 115.700 0.045 0.000 2.713 113 S HA 0.292 4.762 4.470 -0.000 0.000 0.283 113 S C 0.951 175.580 174.600 0.049 0.000 1.161 113 S CA -0.832 57.380 58.200 0.020 0.000 0.999 113 S CB 2.260 65.460 63.200 -0.000 0.000 1.039 113 S HN 0.131 nan 8.310 nan 0.000 0.548 114 E N 0.943 121.156 120.200 0.022 0.000 2.152 114 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 114 E C 2.230 178.925 176.600 0.158 0.000 0.983 114 E CA 0.859 57.298 56.400 0.065 0.000 0.818 114 E CB -0.174 29.535 29.700 0.015 0.000 0.758 114 E HN 0.819 nan 8.360 nan 0.000 0.467 115 R N 0.133 120.692 120.500 0.098 0.000 2.115 115 R HA 0.086 4.426 4.340 -0.000 0.000 0.226 115 R C 2.207 178.785 176.300 0.464 0.000 1.100 115 R CA 1.246 57.461 56.100 0.191 0.000 0.980 115 R CB -0.445 29.716 30.300 -0.232 0.000 0.875 115 R HN -0.007 nan 8.270 nan 0.000 0.445 116 A N 1.197 124.250 122.820 0.388 0.000 1.930 116 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 116 A C 1.977 179.779 177.584 0.364 0.000 1.175 116 A CA 0.972 53.299 52.037 0.484 0.000 0.627 116 A CB -0.672 18.599 19.000 0.451 0.000 0.815 116 A HN 0.446 nan 8.150 nan 0.000 0.443 117 F N 0.942 120.958 119.950 0.110 0.000 2.126 117 F HA -0.156 4.371 4.527 0.000 0.000 0.299 117 F C 2.092 177.894 175.800 0.003 0.000 1.096 117 F CA 2.112 60.115 58.000 0.006 0.000 1.255 117 F CB -0.166 38.799 39.000 -0.058 0.000 0.997 117 F HN 0.134 nan 8.300 nan 0.000 0.479 118 K N -0.283 120.153 120.400 0.061 0.000 2.148 118 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 118 K C 1.944 178.530 176.600 -0.023 0.000 1.050 118 K CA 1.294 57.554 56.287 -0.045 0.000 0.942 118 K CB -0.520 32.062 32.500 0.137 0.000 0.724 118 K HN 0.273 nan 8.250 nan 0.000 0.446 119 L N 1.637 122.923 121.223 0.105 0.000 2.083 119 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 119 L C 2.311 179.066 176.870 -0.191 0.000 1.083 119 L CA 2.121 56.941 54.840 -0.034 0.000 0.752 119 L CB -0.985 41.049 42.059 -0.041 0.000 0.899 119 L HN 0.291 nan 8.230 nan 0.000 0.433 120 T N -3.206 111.250 114.554 -0.163 0.000 2.881 120 T HA -0.237 4.113 4.350 -0.000 0.000 0.270 120 T C 2.102 176.540 174.700 -0.436 0.000 1.068 120 T CA 1.218 63.138 62.100 -0.300 0.000 1.131 120 T CB -0.569 68.166 68.868 -0.222 0.000 0.871 120 T HN 0.417 nan 8.240 nan 0.000 0.479 121 R N 1.016 121.264 120.500 -0.421 0.000 2.096 121 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 121 R C 1.756 177.909 176.300 -0.245 0.000 1.127 121 R CA 1.859 57.745 56.100 -0.358 0.000 0.968 121 R CB -0.329 29.758 30.300 -0.355 0.000 0.861 121 R HN 0.403 nan 8.270 nan 0.000 0.440 122 D N 0.004 120.262 120.400 -0.235 0.000 2.123 122 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 122 D C 1.716 177.796 176.300 -0.367 0.000 0.976 122 D CA 1.341 55.210 54.000 -0.218 0.000 0.831 122 D CB -0.234 40.489 40.800 -0.128 0.000 0.974 122 D HN 0.304 nan 8.370 nan 0.000 0.469 123 A N 0.830 123.322 122.820 -0.547 0.000 1.908 123 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 123 A C 2.351 179.666 177.584 -0.448 0.000 1.181 123 A CA 0.944 52.519 52.037 -0.770 0.000 0.627 123 A CB -0.713 17.592 19.000 -1.158 0.000 0.818 123 A HN 0.203 nan 8.150 nan 0.000 0.445 124 I N -0.880 119.424 120.570 -0.444 0.000 2.315 124 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 124 I C 2.535 178.550 176.117 -0.169 0.000 1.117 124 I CA 1.578 62.657 61.300 -0.369 0.000 1.404 124 I CB -0.268 37.407 38.000 -0.542 0.000 1.071 124 I HN 0.527 nan 8.210 nan 0.000 0.419 125 E N 1.265 121.372 120.200 -0.155 0.000 2.153 125 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 125 E C 2.290 178.851 176.600 -0.065 0.000 0.988 125 E CA 0.949 57.300 56.400 -0.083 0.000 0.811 125 E CB 0.101 29.753 29.700 -0.080 0.000 0.746 125 E HN 0.485 nan 8.360 nan 0.000 0.466 126 L N -0.035 121.109 121.223 -0.132 0.000 2.240 126 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 126 L C 0.739 177.670 176.870 0.102 0.000 1.106 126 L CA 0.379 55.156 54.840 -0.106 0.000 0.793 126 L CB 0.117 41.828 42.059 -0.580 0.000 0.927 126 L HN 0.083 nan 8.230 nan 0.000 0.446 127 N N -0.757 117.975 118.700 0.053 0.000 2.932 127 N HA 0.184 4.924 4.740 -0.000 0.000 0.242 127 N C 0.010 175.572 175.510 0.086 0.000 1.351 127 N CA 0.161 53.280 53.050 0.116 0.000 0.785 127 N CB 1.054 39.629 38.487 0.145 0.000 1.501 127 N HN 0.001 nan 8.380 nan 0.000 0.584 128 A N 1.797 124.699 122.820 0.138 0.000 2.239 128 A HA 0.297 4.617 4.320 -0.000 0.000 0.209 128 A C 1.590 179.429 177.584 0.425 0.000 1.171 128 A CA 1.185 53.400 52.037 0.296 0.000 0.768 128 A CB -0.177 18.991 19.000 0.280 0.000 0.790 128 A HN 0.655 nan 8.150 nan 0.000 0.478 129 A N -0.416 122.563 122.820 0.265 0.000 2.308 129 A HA 0.134 4.454 4.320 -0.000 0.000 0.217 129 A C 0.871 178.618 177.584 0.272 0.000 1.216 129 A CA -0.203 51.993 52.037 0.265 0.000 0.864 129 A CB -0.275 18.841 19.000 0.193 0.000 0.902 129 A HN 0.364 nan 8.150 nan 0.000 0.499 130 N N 1.005 119.828 118.700 0.205 0.000 2.448 130 N HA 0.100 4.840 4.740 -0.000 0.000 0.250 130 N C 0.772 176.380 175.510 0.164 0.000 1.136 130 N CA -0.296 52.784 53.050 0.050 0.000 0.953 130 N CB 0.154 38.603 38.487 -0.063 0.000 1.251 130 N HN 0.515 nan 8.380 nan 0.000 0.502 131 Y N 1.846 122.325 120.300 0.298 0.000 2.256 131 Y HA -0.112 4.438 4.550 -0.000 0.000 0.288 131 Y C 1.829 177.953 175.900 0.374 0.000 1.155 131 Y CA 1.007 59.321 58.100 0.358 0.000 1.203 131 Y CB -0.973 37.618 38.460 0.219 0.000 0.980 131 Y HN 0.216 nan 8.280 nan 0.000 0.530 132 T N 0.618 115.120 114.554 -0.087 0.000 2.746 132 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 132 T C 2.050 176.961 174.700 0.352 0.000 1.039 132 T CA 1.723 63.938 62.100 0.191 0.000 1.142 132 T CB -0.672 68.228 68.868 0.052 0.000 0.866 132 T HN 0.297 nan 8.240 nan 0.000 0.444 133 V N -0.167 119.838 119.914 0.151 0.000 2.295 133 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 133 V C 2.078 178.219 176.094 0.078 0.000 1.049 133 V CA 1.484 63.782 62.300 -0.004 0.000 1.024 133 V CB -0.739 30.785 31.823 -0.498 0.000 0.648 133 V HN 0.611 nan 8.190 nan 0.000 0.447 134 W N -0.619 120.781 121.300 0.166 0.000 2.374 134 W HA -0.153 4.507 4.660 -0.000 0.000 0.288 134 W C 2.635 179.339 176.519 0.308 0.000 1.218 134 W CA 1.548 58.986 57.345 0.155 0.000 1.245 134 W CB -0.462 29.078 29.460 0.134 0.000 1.126 134 W HN 0.386 nan 8.180 nan 0.000 0.545 135 H N -1.019 118.359 119.070 0.514 0.000 2.326 135 H HA -0.228 4.328 4.556 -0.000 0.000 0.301 135 H C 1.955 177.546 175.328 0.439 0.000 1.081 135 H CA 2.003 58.324 56.048 0.456 0.000 1.334 135 H CB -0.933 29.081 29.762 0.419 0.000 1.385 135 H HN 0.081 nan 8.280 nan 0.000 0.504 136 F N 1.473 121.501 119.950 0.130 0.000 2.126 136 F HA -0.127 4.400 4.527 0.000 0.000 0.299 136 F C 2.801 178.670 175.800 0.115 0.000 1.096 136 F CA 1.873 59.902 58.000 0.048 0.000 1.255 136 F CB -0.463 38.650 39.000 0.189 0.000 0.997 136 F HN 0.123 nan 8.300 nan 0.000 0.479 137 R N 0.199 120.809 120.500 0.184 0.000 2.105 137 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 137 R C 2.434 178.875 176.300 0.235 0.000 1.135 137 R CA 1.569 57.749 56.100 0.134 0.000 0.967 137 R CB -0.213 30.139 30.300 0.087 0.000 0.861 137 R HN 0.264 nan 8.270 nan 0.000 0.442 138 R N -0.339 120.348 120.500 0.311 0.000 2.092 138 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 138 R C 2.278 178.739 176.300 0.269 0.000 1.119 138 R CA 1.302 57.650 56.100 0.412 0.000 0.970 138 R CB -0.177 30.382 30.300 0.433 0.000 0.864 138 R HN 0.105 nan 8.270 nan 0.000 0.440 139 V N 1.689 121.615 119.914 0.020 0.000 2.295 139 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 139 V C 2.327 178.340 176.094 -0.135 0.000 1.049 139 V CA 1.726 63.975 62.300 -0.086 0.000 1.024 139 V CB -0.413 31.283 31.823 -0.210 0.000 0.648 139 V HN 0.289 nan 8.190 nan 0.000 0.447 140 L N -0.864 120.216 121.223 -0.238 0.000 2.046 140 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 140 L C 2.447 179.227 176.870 -0.151 0.000 1.077 140 L CA 1.416 56.128 54.840 -0.214 0.000 0.747 140 L CB -0.618 41.344 42.059 -0.162 0.000 0.896 140 L HN 0.299 nan 8.230 nan 0.000 0.432 141 L N -0.058 121.162 121.223 -0.004 0.000 2.081 141 L HA -0.313 4.027 4.340 -0.000 0.000 0.212 141 L C 3.361 180.164 176.870 -0.111 0.000 1.080 141 L CA 1.890 56.721 54.840 -0.014 0.000 0.754 141 L CB -0.802 41.434 42.059 0.296 0.000 0.893 141 L HN 0.331 nan 8.230 nan 0.000 0.433 142 R N -0.510 119.919 120.500 -0.117 0.000 2.055 142 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 142 R C 2.253 178.446 176.300 -0.179 0.000 1.135 142 R CA 1.499 57.464 56.100 -0.225 0.000 0.959 142 R CB -1.534 28.621 30.300 -0.241 0.000 0.854 142 R HN 0.280 nan 8.270 nan 0.000 0.431 143 S N 1.268 116.879 115.700 -0.147 0.000 2.368 143 S HA -0.092 4.378 4.470 -0.000 0.000 0.226 143 S C 1.879 176.392 174.600 -0.146 0.000 1.044 143 S CA 1.742 59.864 58.200 -0.131 0.000 1.062 143 S CB -0.303 62.826 63.200 -0.119 0.000 0.931 143 S HN 0.472 nan 8.310 nan 0.000 0.440 144 L N 1.053 122.162 121.223 -0.190 0.000 2.627 144 L HA 0.160 4.500 4.340 -0.000 0.000 0.233 144 L C 0.238 176.983 176.870 -0.208 0.000 1.144 144 L CA 0.071 54.786 54.840 -0.209 0.000 0.892 144 L CB -0.704 41.176 42.059 -0.299 0.000 1.039 144 L HN 0.306 nan 8.230 nan 0.000 0.442 145 Q N 1.195 120.881 119.800 -0.190 0.000 2.431 145 Q HA -0.175 4.165 4.340 -0.000 0.000 0.344 145 Q C -0.291 175.606 176.000 -0.171 0.000 1.384 145 Q CA 0.608 56.309 55.803 -0.169 0.000 0.984 145 Q CB -0.786 27.871 28.738 -0.134 0.000 1.204 145 Q HN 0.381 nan 8.270 nan 0.000 0.392 146 K N 0.942 121.216 120.400 -0.211 0.000 2.168 146 K HA 0.108 4.428 4.320 -0.000 0.000 0.258 146 K C 0.105 176.643 176.600 -0.103 0.000 1.010 146 K CA -0.513 55.645 56.287 -0.215 0.000 0.929 146 K CB 0.454 32.735 32.500 -0.366 0.000 0.998 146 K HN 0.137 nan 8.250 nan 0.000 0.479 147 D N 2.174 122.530 120.400 -0.074 0.000 2.363 147 D HA -0.010 4.630 4.640 -0.000 0.000 0.263 147 D C 0.976 177.290 176.300 0.024 0.000 1.258 147 D CA 0.145 54.131 54.000 -0.023 0.000 0.907 147 D CB 0.287 41.075 40.800 -0.019 0.000 1.107 147 D HN 0.353 nan 8.370 nan 0.000 0.495 148 L N 2.853 124.104 121.223 0.048 0.000 2.201 148 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 148 L C 2.055 178.970 176.870 0.074 0.000 1.105 148 L CA 0.620 55.521 54.840 0.101 0.000 0.775 148 L CB -0.209 41.938 42.059 0.148 0.000 0.913 148 L HN 0.427 nan 8.230 nan 0.000 0.440 149 Q N 0.043 119.869 119.800 0.044 0.000 2.224 149 Q HA -0.186 4.154 4.340 -0.000 0.000 0.203 149 Q C 2.260 178.278 176.000 0.031 0.000 0.970 149 Q CA 1.516 57.335 55.803 0.026 0.000 0.865 149 Q CB -0.051 28.694 28.738 0.013 0.000 0.922 149 Q HN 0.330 nan 8.270 nan 0.000 0.445 150 E N -0.326 119.900 120.200 0.043 0.000 2.072 150 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 150 E C 1.719 178.380 176.600 0.101 0.000 0.982 150 E CA 1.222 57.655 56.400 0.055 0.000 0.803 150 E CB -0.154 29.570 29.700 0.041 0.000 0.755 150 E HN 0.533 nan 8.360 nan 0.000 0.453 151 E N -0.255 120.024 120.200 0.131 0.000 2.153 151 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 151 E C 2.009 178.719 176.600 0.184 0.000 0.988 151 E CA 1.452 57.984 56.400 0.221 0.000 0.811 151 E CB -0.276 29.576 29.700 0.255 0.000 0.746 151 E HN 0.316 nan 8.360 nan 0.000 0.466 152 M N 0.532 120.174 119.600 0.069 0.000 2.159 152 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 152 M C 1.552 177.818 176.300 -0.056 0.000 1.063 152 M CA 1.142 56.422 55.300 -0.033 0.000 1.110 152 M CB -0.923 31.639 32.600 -0.063 0.000 1.374 152 M HN 0.166 nan 8.290 nan 0.000 0.411 153 N N -0.356 118.350 118.700 0.009 0.000 2.142 153 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 153 N C 1.692 177.230 175.510 0.046 0.000 1.023 153 N CA 1.103 54.156 53.050 0.005 0.000 0.852 153 N CB -0.690 37.819 38.487 0.036 0.000 0.998 153 N HN 0.363 nan 8.380 nan 0.000 0.424 154 Y N 1.603 121.894 120.300 -0.015 0.000 2.070 154 Y HA -0.168 4.382 4.550 -0.000 0.000 0.280 154 Y C 2.323 178.220 175.900 -0.005 0.000 1.148 154 Y CA 1.225 59.330 58.100 0.007 0.000 1.125 154 Y CB -0.695 37.796 38.460 0.052 0.000 0.975 154 Y HN -0.071 nan 8.280 nan 0.000 0.492 155 I N 0.384 120.921 120.570 -0.055 0.000 2.361 155 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 155 I C 2.227 178.136 176.117 -0.345 0.000 1.133 155 I CA 1.214 62.378 61.300 -0.226 0.000 1.413 155 I CB -0.612 37.342 38.000 -0.076 0.000 1.073 155 I HN 0.378 nan 8.210 nan 0.000 0.424 156 I N 0.075 120.445 120.570 -0.333 0.000 2.286 156 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 156 I C 2.504 178.526 176.117 -0.158 0.000 1.115 156 I CA 1.296 62.359 61.300 -0.394 0.000 1.392 156 I CB -0.706 37.078 38.000 -0.359 0.000 1.065 156 I HN 0.275 nan 8.210 nan 0.000 0.418 157 A N 1.265 123.994 122.820 -0.150 0.000 1.872 157 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 157 A C 2.226 179.719 177.584 -0.152 0.000 1.187 157 A CA 1.024 52.997 52.037 -0.107 0.000 0.614 157 A CB -0.497 18.452 19.000 -0.084 0.000 0.826 157 A HN 0.240 nan 8.150 nan 0.000 0.442 158 I N 0.273 120.685 120.570 -0.263 0.000 2.151 158 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 158 I C 2.456 178.445 176.117 -0.213 0.000 1.080 158 I CA 1.572 62.721 61.300 -0.252 0.000 1.339 158 I CB -1.196 36.607 38.000 -0.328 0.000 1.039 158 I HN 0.315 nan 8.210 nan 0.000 0.409 159 I N 0.608 121.010 120.570 -0.279 0.000 2.226 159 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 159 I C 2.435 178.449 176.117 -0.172 0.000 1.100 159 I CA 1.305 62.406 61.300 -0.332 0.000 1.374 159 I CB -0.387 37.304 38.000 -0.516 0.000 1.057 159 I HN 0.261 nan 8.210 nan 0.000 0.413 160 E N 0.654 120.806 120.200 -0.080 0.000 2.160 160 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 160 E C 2.309 178.880 176.600 -0.047 0.000 0.991 160 E CA 1.603 57.974 56.400 -0.047 0.000 0.810 160 E CB -0.086 29.609 29.700 -0.008 0.000 0.742 160 E HN 0.636 nan 8.360 nan 0.000 0.466 161 E N 0.742 120.907 120.200 -0.058 0.000 2.299 161 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 161 E C 0.811 177.391 176.600 -0.032 0.000 0.998 161 E CA 0.627 57.003 56.400 -0.039 0.000 0.851 161 E CB -0.067 29.609 29.700 -0.040 0.000 0.795 161 E HN 0.258 nan 8.360 nan 0.000 0.492 162 Q N -0.432 119.334 119.800 -0.055 0.000 3.394 162 Q HA 0.155 4.495 4.340 -0.000 0.000 0.285 162 Q C -2.232 173.737 176.000 -0.051 0.000 0.866 162 Q CA -1.298 54.482 55.803 -0.038 0.000 0.844 162 Q CB 1.994 30.712 28.738 -0.033 0.000 1.472 162 Q HN 0.278 nan 8.270 nan 0.000 0.401 163 P HA -0.131 nan 4.420 nan 0.000 0.231 163 P C 0.416 177.829 177.300 0.189 0.000 1.158 163 P CA 0.828 64.007 63.100 0.132 0.000 0.763 163 P CB 0.435 32.212 31.700 0.128 0.000 0.805 164 K N -0.578 119.833 120.400 0.018 0.000 2.373 164 K HA 0.122 4.442 4.320 -0.000 0.000 0.202 164 K C 0.626 177.047 176.600 -0.299 0.000 1.025 164 K CA -0.275 55.951 56.287 -0.102 0.000 1.115 164 K CB -0.092 32.437 32.500 0.047 0.000 0.858 164 K HN 0.122 nan 8.250 nan 0.000 0.525 165 N N 0.646 119.225 118.700 -0.202 0.000 2.444 165 N HA 0.014 4.754 4.740 -0.000 0.000 0.271 165 N C 0.561 175.982 175.510 -0.149 0.000 1.069 165 N CA 0.130 53.114 53.050 -0.110 0.000 0.965 165 N CB 0.539 39.002 38.487 -0.039 0.000 1.092 165 N HN -0.054 nan 8.380 nan 0.000 0.476 166 Y N 2.596 122.890 120.300 -0.010 0.000 2.200 166 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 166 Y C 2.103 178.035 175.900 0.053 0.000 1.137 166 Y CA 1.324 59.472 58.100 0.079 0.000 1.163 166 Y CB 0.159 38.688 38.460 0.114 0.000 0.988 166 Y HN 0.578 nan 8.280 nan 0.000 0.518 167 Q N -0.309 119.570 119.800 0.131 0.000 2.124 167 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 167 Q C 2.529 178.272 176.000 -0.429 0.000 0.977 167 Q CA 1.960 57.715 55.803 -0.079 0.000 0.850 167 Q CB -0.849 27.833 28.738 -0.093 0.000 0.901 167 Q HN 0.549 nan 8.270 nan 0.000 0.429 168 V N -3.362 116.260 119.914 -0.487 0.000 2.427 168 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 168 V C 1.558 177.374 176.094 -0.463 0.000 1.051 168 V CA 1.344 63.230 62.300 -0.691 0.000 1.048 168 V CB -0.965 30.510 31.823 -0.581 0.000 0.666 168 V HN 0.350 nan 8.190 nan 0.000 0.456 169 W N 0.219 121.359 121.300 -0.268 0.000 2.436 169 W HA 0.048 4.708 4.660 -0.000 0.000 0.284 169 W C 2.651 179.083 176.519 -0.144 0.000 1.225 169 W CA 1.384 58.604 57.345 -0.208 0.000 1.271 169 W CB -0.455 28.926 29.460 -0.133 0.000 1.114 169 W HN 0.448 nan 8.180 nan 0.000 0.559 170 H N -1.498 117.595 119.070 0.040 0.000 2.357 170 H HA -0.205 4.351 4.556 -0.000 0.000 0.301 170 H C 2.094 177.353 175.328 -0.115 0.000 1.082 170 H CA 2.455 58.488 56.048 -0.025 0.000 1.342 170 H CB -0.553 29.212 29.762 0.004 0.000 1.389 170 H HN 0.151 nan 8.280 nan 0.000 0.511 171 H N 0.370 119.210 119.070 -0.383 0.000 2.319 171 H HA -0.081 4.475 4.556 0.000 0.000 0.299 171 H C 2.609 177.692 175.328 -0.408 0.000 1.092 171 H CA 2.099 57.880 56.048 -0.445 0.000 1.302 171 H CB -0.105 29.330 29.762 -0.545 0.000 1.373 171 H HN 0.244 nan 8.280 nan 0.000 0.497 172 R N 0.290 120.590 120.500 -0.333 0.000 2.096 172 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 172 R C 2.532 178.686 176.300 -0.243 0.000 1.127 172 R CA 1.586 57.485 56.100 -0.334 0.000 0.968 172 R CB -0.177 29.884 30.300 -0.398 0.000 0.861 172 R HN 0.329 nan 8.270 nan 0.000 0.440 173 R N 0.063 120.431 120.500 -0.219 0.000 2.092 173 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 173 R C 2.060 178.112 176.300 -0.413 0.000 1.119 173 R CA 1.448 57.369 56.100 -0.298 0.000 0.970 173 R CB -0.108 29.894 30.300 -0.497 0.000 0.864 173 R HN 0.107 nan 8.270 nan 0.000 0.440 174 V N 1.426 120.989 119.914 -0.585 0.000 2.343 174 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 174 V C 2.365 177.961 176.094 -0.830 0.000 1.051 174 V CA 1.627 63.485 62.300 -0.736 0.000 1.036 174 V CB -0.386 30.875 31.823 -0.937 0.000 0.654 174 V HN 0.346 nan 8.190 nan 0.000 0.451 175 L N -0.472 120.339 121.223 -0.687 0.000 2.017 175 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 175 L C 2.487 179.316 176.870 -0.067 0.000 1.073 175 L CA 1.254 55.855 54.840 -0.398 0.000 0.745 175 L CB -0.674 41.199 42.059 -0.311 0.000 0.894 175 L HN 0.202 nan 8.230 nan 0.000 0.432 176 V N -0.209 119.705 119.914 0.001 0.000 2.490 176 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 176 V C 2.329 178.633 176.094 0.351 0.000 1.061 176 V CA 1.676 64.087 62.300 0.185 0.000 1.064 176 V CB -0.463 31.560 31.823 0.333 0.000 0.670 176 V HN 0.445 nan 8.190 nan 0.000 0.461 177 E N -1.015 119.387 120.200 0.337 0.000 2.047 177 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 177 E C 2.124 178.965 176.600 0.402 0.000 0.987 177 E CA 1.522 58.166 56.400 0.407 0.000 0.799 177 E CB -0.163 29.703 29.700 0.277 0.000 0.752 177 E HN 0.634 nan 8.360 nan 0.000 0.449 178 W N 0.789 122.163 121.300 0.123 0.000 2.335 178 W HA -0.129 4.531 4.660 0.000 0.000 0.311 178 W C 1.976 178.542 176.519 0.078 0.000 1.213 178 W CA 0.823 58.214 57.345 0.076 0.000 1.274 178 W CB -0.963 28.516 29.460 0.031 0.000 1.148 178 W HN 0.120 nan 8.180 nan 0.000 0.498 179 L N 0.410 121.828 121.223 0.325 0.000 2.395 179 L HA -0.055 4.285 4.340 -0.000 0.000 0.218 179 L C 1.198 178.176 176.870 0.179 0.000 1.130 179 L CA 0.696 55.653 54.840 0.194 0.000 0.826 179 L CB -0.689 41.447 42.059 0.127 0.000 0.941 179 L HN -0.119 nan 8.230 nan 0.000 0.451 180 K N 0.716 121.276 120.400 0.266 0.000 3.016 180 K HA -0.231 4.089 4.320 -0.000 0.000 0.262 180 K C -0.210 176.517 176.600 0.212 0.000 1.043 180 K CA 0.868 57.371 56.287 0.361 0.000 0.761 180 K CB -1.702 30.955 32.500 0.262 0.000 1.230 180 K HN 0.378 nan 8.250 nan 0.000 0.485 181 D N 0.278 120.688 120.400 0.016 0.000 2.462 181 D HA 0.247 4.887 4.640 -0.000 0.000 0.245 181 D C -1.747 174.342 176.300 -0.351 0.000 1.122 181 D CA -1.974 51.944 54.000 -0.138 0.000 0.864 181 D CB 1.287 42.058 40.800 -0.048 0.000 1.098 181 D HN -0.063 nan 8.370 nan 0.000 0.541 182 P HA 0.066 nan 4.420 nan 0.000 0.274 182 P C 0.851 177.964 177.300 -0.313 0.000 1.352 182 P CA -0.036 62.684 63.100 -0.634 0.000 0.947 182 P CB 0.345 31.328 31.700 -1.195 0.000 1.437 183 S N 0.035 115.606 115.700 -0.215 0.000 2.420 183 S HA -0.225 4.245 4.470 -0.000 0.000 0.237 183 S C 1.995 176.541 174.600 -0.091 0.000 1.023 183 S CA 1.129 59.252 58.200 -0.128 0.000 0.991 183 S CB -0.935 62.212 63.200 -0.089 0.000 0.792 183 S HN 0.218 nan 8.310 nan 0.000 0.488 184 Q N -0.060 119.690 119.800 -0.084 0.000 2.339 184 Q HA 0.035 4.375 4.340 -0.000 0.000 0.205 184 Q C 1.963 177.969 176.000 0.011 0.000 0.925 184 Q CA 0.472 56.250 55.803 -0.042 0.000 0.898 184 Q CB 0.074 28.774 28.738 -0.063 0.000 1.013 184 Q HN 0.504 nan 8.270 nan 0.000 0.504 185 E N 1.183 121.386 120.200 0.004 0.000 2.035 185 E HA -0.230 4.120 4.350 -0.000 0.000 0.204 185 E C 2.044 178.704 176.600 0.100 0.000 1.025 185 E CA 1.145 57.613 56.400 0.112 0.000 0.835 185 E CB -0.578 29.164 29.700 0.070 0.000 0.764 185 E HN 0.353 nan 8.360 nan 0.000 0.457 186 L N 0.687 121.893 121.223 -0.029 0.000 2.081 186 L HA -0.221 4.118 4.340 -0.000 0.000 0.212 186 L C 2.672 179.467 176.870 -0.124 0.000 1.080 186 L CA 1.637 56.409 54.840 -0.114 0.000 0.754 186 L CB -0.466 41.490 42.059 -0.172 0.000 0.893 186 L HN 0.247 nan 8.230 nan 0.000 0.433 187 E N -0.024 120.145 120.200 -0.052 0.000 2.107 187 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 187 E C 2.170 178.776 176.600 0.012 0.000 0.982 187 E CA 0.856 57.234 56.400 -0.037 0.000 0.809 187 E CB -0.054 29.642 29.700 -0.007 0.000 0.756 187 E HN 0.378 nan 8.360 nan 0.000 0.459 188 F N 1.526 121.437 119.950 -0.065 0.000 2.102 188 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 188 F C 1.897 177.674 175.800 -0.039 0.000 1.105 188 F CA 1.439 59.406 58.000 -0.056 0.000 1.239 188 F CB -0.276 38.689 39.000 -0.059 0.000 0.991 188 F HN -0.019 nan 8.300 nan 0.000 0.474 189 I N 0.515 120.983 120.570 -0.170 0.000 2.226 189 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 189 I C 2.691 178.623 176.117 -0.307 0.000 1.100 189 I CA 1.241 62.384 61.300 -0.262 0.000 1.374 189 I CB -0.974 36.982 38.000 -0.074 0.000 1.057 189 I HN 0.266 nan 8.210 nan 0.000 0.413 190 A N 0.297 122.969 122.820 -0.246 0.000 1.972 190 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 190 A C 1.905 179.419 177.584 -0.116 0.000 1.169 190 A CA 1.955 53.899 52.037 -0.155 0.000 0.635 190 A CB -0.491 18.425 19.000 -0.141 0.000 0.810 190 A HN 0.353 nan 8.150 nan 0.000 0.446 191 D N -0.083 120.212 120.400 -0.174 0.000 2.149 191 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 191 D C 1.903 178.090 176.300 -0.190 0.000 0.972 191 D CA 0.801 54.711 54.000 -0.151 0.000 0.835 191 D CB -0.183 40.532 40.800 -0.141 0.000 0.966 191 D HN 0.340 nan 8.370 nan 0.000 0.476 192 I N 0.850 121.229 120.570 -0.319 0.000 2.202 192 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 192 I C 2.387 178.417 176.117 -0.145 0.000 1.091 192 I CA 0.675 61.826 61.300 -0.248 0.000 1.368 192 I CB -0.890 36.936 38.000 -0.289 0.000 1.058 192 I HN 0.049 nan 8.210 nan 0.000 0.410 193 L N 0.563 121.676 121.223 -0.183 0.000 2.450 193 L HA -0.171 4.169 4.340 -0.000 0.000 0.224 193 L C 2.125 178.969 176.870 -0.043 0.000 1.149 193 L CA 0.709 55.463 54.840 -0.144 0.000 0.816 193 L CB -0.609 41.302 42.059 -0.246 0.000 0.932 193 L HN 0.403 nan 8.230 nan 0.000 0.449 194 N N -0.217 118.456 118.700 -0.045 0.000 2.415 194 N HA -0.099 4.641 4.740 -0.000 0.000 0.176 194 N C 1.516 177.023 175.510 -0.006 0.000 1.042 194 N CA 0.564 53.607 53.050 -0.012 0.000 0.902 194 N CB 0.363 38.842 38.487 -0.013 0.000 0.986 194 N HN 0.521 nan 8.380 nan 0.000 0.447 195 Q N -0.764 119.026 119.800 -0.017 0.000 2.376 195 Q HA 0.045 4.385 4.340 -0.000 0.000 0.206 195 Q C -0.564 175.446 176.000 0.016 0.000 0.921 195 Q CA 0.473 56.275 55.803 -0.003 0.000 0.911 195 Q CB 0.731 29.461 28.738 -0.014 0.000 1.032 195 Q HN 0.076 nan 8.270 nan 0.000 0.510 196 D N -0.852 119.560 120.400 0.020 0.000 2.351 196 D HA 0.216 4.856 4.640 -0.000 0.000 0.235 196 D C -0.331 176.014 176.300 0.074 0.000 1.331 196 D CA -0.176 53.855 54.000 0.052 0.000 0.959 196 D CB 0.763 41.598 40.800 0.059 0.000 1.432 196 D HN 0.032 nan 8.370 nan 0.000 0.544 197 A N 3.159 126.043 122.820 0.106 0.000 2.259 197 A HA -0.077 4.243 4.320 -0.000 0.000 0.212 197 A C 1.366 179.180 177.584 0.383 0.000 1.178 197 A CA 0.954 53.108 52.037 0.195 0.000 0.734 197 A CB 0.007 19.107 19.000 0.167 0.000 0.774 197 A HN 0.437 nan 8.150 nan 0.000 0.481 198 K N -0.258 120.314 120.400 0.286 0.000 2.469 198 K HA 0.082 4.402 4.320 -0.000 0.000 0.204 198 K C 0.060 176.841 176.600 0.302 0.000 1.047 198 K CA -0.415 56.066 56.287 0.323 0.000 1.072 198 K CB 0.276 32.884 32.500 0.179 0.000 0.863 198 K HN 0.318 nan 8.250 nan 0.000 0.530 199 N N 1.436 120.270 118.700 0.222 0.000 2.417 199 N HA -0.121 4.619 4.740 -0.000 0.000 0.272 199 N C 0.500 176.100 175.510 0.149 0.000 1.304 199 N CA 0.491 53.628 53.050 0.144 0.000 0.906 199 N CB 0.279 38.803 38.487 0.062 0.000 1.135 199 N HN 0.181 nan 8.380 nan 0.000 0.483 200 Y N 4.812 125.093 120.300 -0.031 0.000 2.165 200 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 200 Y C 2.134 177.850 175.900 -0.307 0.000 1.155 200 Y CA 1.725 59.751 58.100 -0.125 0.000 1.164 200 Y CB 0.004 38.316 38.460 -0.246 0.000 0.978 200 Y HN 0.713 nan 8.280 nan 0.000 0.513 201 H N -1.195 117.710 119.070 -0.274 0.000 2.352 201 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 201 H C 2.332 176.985 175.328 -1.125 0.000 1.097 201 H CA 1.299 56.862 56.048 -0.810 0.000 1.311 201 H CB -0.702 28.238 29.762 -1.370 0.000 1.377 201 H HN 0.487 nan 8.280 nan 0.000 0.504 202 A N 0.931 123.250 122.820 -0.835 0.000 1.877 202 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 202 A C 2.305 179.619 177.584 -0.450 0.000 1.186 202 A CA 1.374 52.982 52.037 -0.715 0.000 0.620 202 A CB -1.226 17.510 19.000 -0.440 0.000 0.822 202 A HN 0.442 nan 8.150 nan 0.000 0.443 203 W N -0.306 120.824 121.300 -0.283 0.000 2.363 203 W HA -0.137 4.522 4.660 -0.000 0.000 0.296 203 W C 2.645 178.989 176.519 -0.293 0.000 1.212 203 W CA 1.457 58.646 57.345 -0.261 0.000 1.260 203 W CB -0.171 29.093 29.460 -0.327 0.000 1.131 203 W HN 0.522 nan 8.180 nan 0.000 0.530 204 Q N -0.447 119.269 119.800 -0.140 0.000 2.046 204 Q HA -0.291 4.049 4.340 -0.000 0.000 0.200 204 Q C 2.110 178.124 176.000 0.024 0.000 0.975 204 Q CA 2.057 57.794 55.803 -0.110 0.000 0.836 204 Q CB -0.413 28.259 28.738 -0.111 0.000 0.896 204 Q HN 0.382 nan 8.270 nan 0.000 0.428 205 H N 0.040 119.057 119.070 -0.089 0.000 2.353 205 H HA -0.060 4.496 4.556 0.000 0.000 0.300 205 H C 2.096 177.545 175.328 0.202 0.000 1.090 205 H CA 1.979 58.101 56.048 0.124 0.000 1.327 205 H CB 0.101 29.968 29.762 0.175 0.000 1.383 205 H HN 0.122 nan 8.280 nan 0.000 0.508 206 R N 0.049 120.607 120.500 0.097 0.000 2.081 206 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 206 R C 2.258 178.553 176.300 -0.008 0.000 1.131 206 R CA 1.902 58.012 56.100 0.016 0.000 0.960 206 R CB 0.002 30.264 30.300 -0.063 0.000 0.856 206 R HN 0.536 nan 8.270 nan 0.000 0.436 207 Q N -1.109 118.663 119.800 -0.045 0.000 2.119 207 Q HA -0.217 4.123 4.340 -0.000 0.000 0.201 207 Q C 1.717 177.747 176.000 0.050 0.000 0.972 207 Q CA 1.562 57.273 55.803 -0.155 0.000 0.847 207 Q CB -0.228 28.178 28.738 -0.554 0.000 0.903 207 Q HN 0.463 nan 8.270 nan 0.000 0.433 208 W N 1.011 122.263 121.300 -0.081 0.000 2.354 208 W HA -0.215 4.445 4.660 0.000 0.000 0.315 208 W C 1.866 178.366 176.519 -0.030 0.000 1.206 208 W CA 1.382 58.704 57.345 -0.038 0.000 1.290 208 W CB -0.475 28.945 29.460 -0.067 0.000 1.152 208 W HN -0.186 nan 8.180 nan 0.000 0.489 209 V N 1.558 121.342 119.914 -0.216 0.000 2.255 209 V HA -0.362 3.758 4.120 -0.000 0.000 0.247 209 V C 2.338 178.252 176.094 -0.299 0.000 1.051 209 V CA 2.396 64.469 62.300 -0.379 0.000 1.018 209 V CB -1.065 30.648 31.823 -0.184 0.000 0.641 209 V HN 0.250 nan 8.190 nan 0.000 0.445 210 I N -0.513 119.884 120.570 -0.289 0.000 2.208 210 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 210 I C 2.645 178.347 176.117 -0.691 0.000 1.097 210 I CA 2.072 63.067 61.300 -0.508 0.000 1.363 210 I CB -0.310 37.362 38.000 -0.546 0.000 1.051 210 I HN 0.386 nan 8.210 nan 0.000 0.413 211 Q N 0.637 120.189 119.800 -0.414 0.000 2.049 211 Q HA -0.256 4.084 4.340 -0.000 0.000 0.198 211 Q C 2.085 177.960 176.000 -0.208 0.000 0.971 211 Q CA 1.572 57.283 55.803 -0.154 0.000 0.833 211 Q CB 0.033 28.852 28.738 0.134 0.000 0.896 211 Q HN 0.257 nan 8.270 nan 0.000 0.434 212 E N -0.464 119.468 120.200 -0.447 0.000 2.110 212 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 212 E C 0.369 176.508 176.600 -0.768 0.000 0.988 212 E CA 1.302 57.290 56.400 -0.687 0.000 0.804 212 E CB -0.006 28.952 29.700 -1.238 0.000 0.745 212 E HN 0.432 nan 8.360 nan 0.000 0.458 213 F N -0.157 119.573 119.950 -0.365 0.000 2.668 213 F HA 0.384 4.911 4.527 -0.000 0.000 0.301 213 F C 0.335 176.022 175.800 -0.189 0.000 1.106 213 F CA -0.258 57.597 58.000 -0.241 0.000 1.289 213 F CB 0.126 38.977 39.000 -0.249 0.000 1.006 213 F HN -0.168 nan 8.300 nan 0.000 0.535 214 R N 2.000 122.447 120.500 -0.089 0.000 3.127 214 R HA -0.199 4.141 4.340 -0.000 0.000 0.247 214 R C -1.259 174.969 176.300 -0.120 0.000 0.896 214 R CA 0.231 56.312 56.100 -0.031 0.000 0.624 214 R CB -1.486 28.905 30.300 0.151 0.000 1.154 214 R HN 0.475 nan 8.270 nan 0.000 0.474 215 L N 1.788 122.772 121.223 -0.398 0.000 3.047 215 L HA 0.206 4.546 4.340 -0.000 0.000 0.242 215 L C 0.759 177.457 176.870 -0.287 0.000 1.315 215 L CA -0.568 54.122 54.840 -0.250 0.000 1.042 215 L CB 0.016 41.947 42.059 -0.213 0.000 1.420 215 L HN 0.377 nan 8.230 nan 0.000 0.517 216 W N -0.359 120.927 121.300 -0.023 0.000 2.658 216 W HA -0.034 4.626 4.660 -0.000 0.000 0.263 216 W C 1.885 178.386 176.519 -0.030 0.000 1.274 216 W CA -0.087 57.236 57.345 -0.037 0.000 1.343 216 W CB -0.097 29.314 29.460 -0.082 0.000 1.106 216 W HN 0.329 nan 8.180 nan 0.000 0.615 217 D N 0.629 121.132 120.400 0.171 0.000 2.191 217 D HA -0.270 4.370 4.640 -0.000 0.000 0.190 217 D C 0.845 177.185 176.300 0.067 0.000 1.007 217 D CA 1.854 55.910 54.000 0.094 0.000 0.865 217 D CB -0.806 40.026 40.800 0.054 0.000 0.929 217 D HN 0.468 nan 8.370 nan 0.000 0.447 218 N N -0.637 118.096 118.700 0.056 0.000 2.184 218 N HA -0.003 4.737 4.740 -0.000 0.000 0.206 218 N C 1.202 176.767 175.510 0.090 0.000 1.151 218 N CA -0.163 52.919 53.050 0.054 0.000 0.878 218 N CB 0.742 39.246 38.487 0.028 0.000 1.014 218 N HN -0.044 nan 8.380 nan 0.000 0.512 219 E N 1.396 121.664 120.200 0.114 0.000 2.072 219 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 219 E C 1.669 178.383 176.600 0.191 0.000 0.985 219 E CA 0.763 57.272 56.400 0.182 0.000 0.801 219 E CB -0.047 29.779 29.700 0.210 0.000 0.750 219 E HN 0.199 nan 8.360 nan 0.000 0.452 220 L N 0.814 122.106 121.223 0.116 0.000 2.191 220 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 220 L C 2.193 179.066 176.870 0.004 0.000 1.103 220 L CA 1.799 56.659 54.840 0.034 0.000 0.769 220 L CB -0.431 41.614 42.059 -0.023 0.000 0.908 220 L HN 0.252 nan 8.230 nan 0.000 0.438 221 Q N -2.147 117.682 119.800 0.048 0.000 2.137 221 Q HA -0.231 4.109 4.340 -0.000 0.000 0.198 221 Q C 2.165 178.210 176.000 0.076 0.000 0.960 221 Q CA 1.276 57.101 55.803 0.037 0.000 0.847 221 Q CB -0.251 28.516 28.738 0.048 0.000 0.915 221 Q HN 0.615 nan 8.270 nan 0.000 0.448 222 Y N 0.493 120.798 120.300 0.007 0.000 2.181 222 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 222 Y C 1.937 177.854 175.900 0.029 0.000 1.146 222 Y CA 1.285 59.399 58.100 0.023 0.000 1.164 222 Y CB -0.311 38.175 38.460 0.043 0.000 0.982 222 Y HN -0.085 nan 8.280 nan 0.000 0.515 223 V N 0.493 120.410 119.914 0.005 0.000 2.295 223 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 223 V C 2.149 178.120 176.094 -0.204 0.000 1.049 223 V CA 2.291 64.519 62.300 -0.121 0.000 1.024 223 V CB -0.616 31.164 31.823 -0.072 0.000 0.648 223 V HN 0.394 nan 8.190 nan 0.000 0.447 224 D N -0.707 119.601 120.400 -0.153 0.000 2.149 224 D HA -0.220 4.420 4.640 -0.000 0.000 0.198 224 D C 2.176 178.415 176.300 -0.102 0.000 0.990 224 D CA 1.487 55.413 54.000 -0.122 0.000 0.839 224 D CB -0.077 40.669 40.800 -0.090 0.000 0.948 224 D HN 0.546 nan 8.370 nan 0.000 0.460 225 Q N 0.369 120.097 119.800 -0.121 0.000 2.079 225 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 225 Q C 2.428 178.331 176.000 -0.161 0.000 0.974 225 Q CA 0.666 56.399 55.803 -0.117 0.000 0.840 225 Q CB -0.025 28.652 28.738 -0.102 0.000 0.898 225 Q HN 0.300 nan 8.270 nan 0.000 0.430 226 L N 0.491 121.556 121.223 -0.263 0.000 2.156 226 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 226 L C 2.358 179.132 176.870 -0.160 0.000 1.095 226 L CA 0.462 55.167 54.840 -0.224 0.000 0.770 226 L CB -0.194 41.698 42.059 -0.278 0.000 0.914 226 L HN 0.292 nan 8.230 nan 0.000 0.439 227 L N -0.480 120.622 121.223 -0.202 0.000 2.376 227 L HA -0.161 4.179 4.340 -0.000 0.000 0.219 227 L C 2.444 179.252 176.870 -0.103 0.000 1.133 227 L CA 0.944 55.659 54.840 -0.209 0.000 0.816 227 L CB -0.272 41.577 42.059 -0.350 0.000 0.933 227 L HN 0.238 nan 8.230 nan 0.000 0.449 228 K N -0.098 120.254 120.400 -0.080 0.000 2.186 228 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 228 K C 1.788 178.370 176.600 -0.029 0.000 1.052 228 K CA 0.802 57.063 56.287 -0.042 0.000 0.965 228 K CB 0.145 32.625 32.500 -0.032 0.000 0.746 228 K HN 0.392 nan 8.250 nan 0.000 0.457 229 E N 0.529 120.706 120.200 -0.039 0.000 2.152 229 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 229 E C 0.007 176.606 176.600 -0.001 0.000 0.983 229 E CA 0.754 57.142 56.400 -0.019 0.000 0.818 229 E CB 0.166 29.850 29.700 -0.027 0.000 0.758 229 E HN 0.101 nan 8.360 nan 0.000 0.467 230 D N -0.392 120.007 120.400 -0.002 0.000 2.362 230 D HA -0.022 4.618 4.640 -0.000 0.000 0.232 230 D C -0.113 176.214 176.300 0.045 0.000 1.329 230 D CA -0.190 53.828 54.000 0.029 0.000 0.944 230 D CB 1.050 41.874 40.800 0.040 0.000 1.471 230 D HN -0.136 nan 8.370 nan 0.000 0.533 231 V N 4.354 124.311 119.914 0.072 0.000 3.241 231 V HA -0.008 4.112 4.120 -0.000 0.000 0.269 231 V C 1.661 177.936 176.094 0.302 0.000 1.151 231 V CA 1.480 63.877 62.300 0.161 0.000 1.158 231 V CB -0.358 31.555 31.823 0.149 0.000 0.764 231 V HN 0.450 nan 8.190 nan 0.000 0.508 232 R N 0.233 120.843 120.500 0.184 0.000 2.317 232 R HA 0.125 4.465 4.340 -0.000 0.000 0.208 232 R C 0.730 177.125 176.300 0.159 0.000 0.914 232 R CA -0.187 56.009 56.100 0.161 0.000 1.060 232 R CB -0.114 30.251 30.300 0.108 0.000 1.015 232 R HN 0.378 nan 8.270 nan 0.000 0.498 233 N N 1.734 120.529 118.700 0.158 0.000 2.400 233 N HA -0.072 4.668 4.740 -0.000 0.000 0.267 233 N C 0.461 176.057 175.510 0.143 0.000 1.208 233 N CA 0.271 53.384 53.050 0.105 0.000 0.951 233 N CB 0.645 39.163 38.487 0.053 0.000 1.227 233 N HN 0.040 nan 8.380 nan 0.000 0.488 234 N N 1.991 120.750 118.700 0.098 0.000 2.205 234 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 234 N C 1.108 176.594 175.510 -0.040 0.000 1.015 234 N CA 1.288 54.386 53.050 0.079 0.000 0.862 234 N CB 0.236 38.735 38.487 0.019 0.000 0.986 234 N HN 0.377 nan 8.380 nan 0.000 0.429 235 S N -1.026 114.551 115.700 -0.204 0.000 2.383 235 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 235 S C 1.938 176.041 174.600 -0.828 0.000 1.026 235 S CA 0.944 58.782 58.200 -0.604 0.000 0.981 235 S CB -0.169 62.520 63.200 -0.851 0.000 0.818 235 S HN 0.190 nan 8.310 nan 0.000 0.472 236 V N -0.224 119.363 119.914 -0.545 0.000 2.453 236 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 236 V C 1.823 177.695 176.094 -0.370 0.000 1.048 236 V CA 1.198 63.198 62.300 -0.499 0.000 1.049 236 V CB -0.778 30.851 31.823 -0.323 0.000 0.672 236 V HN 0.566 nan 8.190 nan 0.000 0.457 237 W N 0.617 121.776 121.300 -0.234 0.000 2.374 237 W HA -0.146 4.514 4.660 -0.000 0.000 0.288 237 W C 2.493 178.943 176.519 -0.114 0.000 1.218 237 W CA 1.662 58.884 57.345 -0.204 0.000 1.245 237 W CB -0.484 28.881 29.460 -0.158 0.000 1.126 237 W HN 0.302 nan 8.180 nan 0.000 0.545 238 N N 0.153 118.889 118.700 0.061 0.000 2.142 238 N HA -0.234 4.506 4.740 -0.000 0.000 0.186 238 N C 1.727 177.296 175.510 0.099 0.000 1.023 238 N CA 1.637 54.725 53.050 0.064 0.000 0.852 238 N CB -0.313 38.121 38.487 -0.088 0.000 0.998 238 N HN 0.024 nan 8.380 nan 0.000 0.424 239 Q N 0.705 120.455 119.800 -0.084 0.000 2.124 239 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 239 Q C 2.086 178.229 176.000 0.238 0.000 0.977 239 Q CA 1.340 57.192 55.803 0.082 0.000 0.850 239 Q CB -0.209 28.509 28.738 -0.034 0.000 0.901 239 Q HN 0.333 nan 8.270 nan 0.000 0.429 240 R N -0.963 119.585 120.500 0.081 0.000 2.083 240 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 240 R C 2.345 178.804 176.300 0.266 0.000 1.137 240 R CA 1.714 57.848 56.100 0.057 0.000 0.951 240 R CB -0.525 29.646 30.300 -0.215 0.000 0.851 240 R HN 0.507 nan 8.270 nan 0.000 0.434 241 H N -0.373 118.914 119.070 0.363 0.000 2.423 241 H HA -0.169 4.387 4.556 0.000 0.000 0.297 241 H C 1.780 177.345 175.328 0.395 0.000 1.075 241 H CA 1.724 58.088 56.048 0.526 0.000 1.342 241 H CB -0.161 29.919 29.762 0.529 0.000 1.395 241 H HN 0.270 nan 8.280 nan 0.000 0.530 242 F N 1.027 121.160 119.950 0.305 0.000 2.102 242 F HA -0.165 4.362 4.527 0.000 0.000 0.298 242 F C 2.283 178.222 175.800 0.231 0.000 1.105 242 F CA 1.351 59.511 58.000 0.267 0.000 1.239 242 F CB -0.774 38.385 39.000 0.265 0.000 0.991 242 F HN -0.050 nan 8.300 nan 0.000 0.474 243 V N 1.117 121.113 119.914 0.136 0.000 2.237 243 V HA -0.311 3.809 4.120 -0.000 0.000 0.245 243 V C 2.523 178.495 176.094 -0.204 0.000 1.046 243 V CA 2.277 64.595 62.300 0.031 0.000 1.007 243 V CB -0.689 31.237 31.823 0.172 0.000 0.638 243 V HN 0.372 nan 8.190 nan 0.000 0.445 244 I N 1.199 121.668 120.570 -0.167 0.000 2.127 244 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 244 I C 2.639 178.482 176.117 -0.458 0.000 1.075 244 I CA 2.077 63.167 61.300 -0.350 0.000 1.334 244 I CB -0.585 37.155 38.000 -0.433 0.000 1.040 244 I HN 0.502 nan 8.210 nan 0.000 0.405 245 S N 0.221 115.703 115.700 -0.363 0.000 2.474 245 S HA -0.084 4.386 4.470 -0.000 0.000 0.235 245 S C 1.506 175.913 174.600 -0.322 0.000 0.997 245 S CA 0.851 58.887 58.200 -0.273 0.000 0.949 245 S CB -0.391 62.699 63.200 -0.183 0.000 0.766 245 S HN 0.444 nan 8.310 nan 0.000 0.517 246 N N 1.102 119.496 118.700 -0.509 0.000 2.280 246 N HA 0.100 4.840 4.740 -0.000 0.000 0.192 246 N C 1.190 176.145 175.510 -0.925 0.000 1.109 246 N CA 1.126 53.720 53.050 -0.759 0.000 0.855 246 N CB 0.732 38.495 38.487 -1.207 0.000 0.974 246 N HN 0.815 nan 8.380 nan 0.000 0.482 247 T N -2.614 111.525 114.554 -0.692 0.000 3.066 247 T HA -0.008 4.341 4.350 -0.000 0.000 0.176 247 T C 1.973 176.450 174.700 -0.372 0.000 0.826 247 T CA 0.922 62.682 62.100 -0.567 0.000 1.280 247 T CB -0.715 67.876 68.868 -0.461 0.000 2.214 247 T HN 0.007 nan 8.240 nan 0.000 0.399 248 T N -0.353 114.009 114.554 -0.321 0.000 2.821 248 T HA 0.397 4.747 4.350 -0.000 0.000 0.267 248 T C 1.530 176.075 174.700 -0.259 0.000 1.046 248 T CA 1.089 63.035 62.100 -0.258 0.000 1.139 248 T CB -1.391 67.333 68.868 -0.240 0.000 0.871 248 T HN 1.759 nan 8.240 nan 0.000 0.454 249 G N 0.272 108.866 108.800 -0.343 0.000 2.728 249 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.294 249 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.294 249 G C -0.221 174.463 174.900 -0.360 0.000 1.342 249 G CA -0.138 44.799 45.100 -0.272 0.000 0.866 249 G HN 0.367 nan 8.290 nan 0.000 0.534 250 Y N 0.449 120.701 120.300 -0.079 0.000 2.481 250 Y HA 0.267 4.817 4.550 -0.000 0.000 0.247 250 Y C 2.746 178.632 175.900 -0.024 0.000 1.151 250 Y CA 0.955 59.025 58.100 -0.050 0.000 1.238 250 Y CB 0.657 39.090 38.460 -0.045 0.000 1.179 250 Y HN 0.741 nan 8.280 nan 0.000 0.524 251 S N -1.135 114.616 115.700 0.087 0.000 2.447 251 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 251 S C 0.687 175.310 174.600 0.038 0.000 1.006 251 S CA 0.648 58.885 58.200 0.062 0.000 0.957 251 S CB -0.249 62.971 63.200 0.033 0.000 0.773 251 S HN 0.303 nan 8.310 nan 0.000 0.507 252 D N 1.793 122.198 120.400 0.008 0.000 2.344 252 D HA 0.190 4.830 4.640 -0.000 0.000 0.253 252 D C 1.039 177.351 176.300 0.021 0.000 1.255 252 D CA -0.243 53.755 54.000 -0.003 0.000 0.894 252 D CB 0.494 41.270 40.800 -0.039 0.000 1.067 252 D HN 0.186 nan 8.370 nan 0.000 0.492 253 R N 2.838 123.360 120.500 0.037 0.000 2.185 253 R HA -0.218 4.122 4.340 -0.000 0.000 0.247 253 R C 1.826 178.150 176.300 0.041 0.000 1.159 253 R CA 1.590 57.723 56.100 0.055 0.000 0.988 253 R CB -0.099 30.236 30.300 0.059 0.000 0.871 253 R HN 0.499 nan 8.270 nan 0.000 0.458 254 A N 0.327 123.159 122.820 0.019 0.000 1.929 254 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 254 A C 2.297 179.884 177.584 0.005 0.000 1.176 254 A CA 1.085 53.129 52.037 0.010 0.000 0.628 254 A CB -0.183 18.815 19.000 -0.004 0.000 0.816 254 A HN 0.112 nan 8.150 nan 0.000 0.444 255 V N -0.307 119.600 119.914 -0.011 0.000 2.323 255 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 255 V C 2.445 178.558 176.094 0.032 0.000 1.041 255 V CA 1.730 64.010 62.300 -0.033 0.000 1.025 255 V CB -0.815 30.940 31.823 -0.113 0.000 0.656 255 V HN 0.557 nan 8.190 nan 0.000 0.451 256 L N 0.581 121.850 121.223 0.077 0.000 2.043 256 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 256 L C 2.471 179.388 176.870 0.078 0.000 1.075 256 L CA 2.446 57.365 54.840 0.132 0.000 0.752 256 L CB -0.717 41.409 42.059 0.111 0.000 0.891 256 L HN 0.498 nan 8.230 nan 0.000 0.432 257 E N -0.707 119.526 120.200 0.054 0.000 2.077 257 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 257 E C 2.438 179.071 176.600 0.055 0.000 0.989 257 E CA 1.053 57.477 56.400 0.041 0.000 0.800 257 E CB -0.211 29.513 29.700 0.039 0.000 0.746 257 E HN 0.494 nan 8.360 nan 0.000 0.452 258 R N 0.295 120.829 120.500 0.056 0.000 2.091 258 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 258 R C 2.071 178.446 176.300 0.125 0.000 1.136 258 R CA 1.647 57.785 56.100 0.064 0.000 0.959 258 R CB -0.022 30.291 30.300 0.021 0.000 0.856 258 R HN 0.154 nan 8.270 nan 0.000 0.437 259 E N 0.111 120.403 120.200 0.154 0.000 2.072 259 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 259 E C 2.112 178.891 176.600 0.297 0.000 0.985 259 E CA 1.083 57.655 56.400 0.287 0.000 0.801 259 E CB -0.241 29.693 29.700 0.390 0.000 0.750 259 E HN 0.193 nan 8.360 nan 0.000 0.452 260 V N 1.313 121.315 119.914 0.147 0.000 2.343 260 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 260 V C 2.537 178.660 176.094 0.048 0.000 1.051 260 V CA 1.838 64.170 62.300 0.053 0.000 1.036 260 V CB -0.428 31.364 31.823 -0.051 0.000 0.654 260 V HN 0.191 nan 8.190 nan 0.000 0.451 261 Q N -0.704 119.138 119.800 0.071 0.000 2.079 261 Q HA -0.228 4.112 4.340 -0.000 0.000 0.200 261 Q C 2.071 178.122 176.000 0.084 0.000 0.974 261 Q CA 2.073 57.906 55.803 0.049 0.000 0.840 261 Q CB -0.575 28.197 28.738 0.056 0.000 0.898 261 Q HN 0.738 nan 8.270 nan 0.000 0.430 262 Y N 0.125 120.448 120.300 0.038 0.000 2.165 262 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 262 Y C 2.046 177.996 175.900 0.083 0.000 1.155 262 Y CA 2.194 60.325 58.100 0.051 0.000 1.164 262 Y CB -0.453 38.048 38.460 0.068 0.000 0.978 262 Y HN 0.130 nan 8.280 nan 0.000 0.513 263 T N 1.210 115.883 114.554 0.199 0.000 2.737 263 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 263 T C 2.024 176.622 174.700 -0.169 0.000 1.038 263 T CA 1.722 63.885 62.100 0.105 0.000 1.144 263 T CB -0.578 68.418 68.868 0.213 0.000 0.866 263 T HN 0.313 nan 8.240 nan 0.000 0.434 264 L N 0.944 122.056 121.223 -0.185 0.000 2.079 264 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 264 L C 2.869 179.605 176.870 -0.224 0.000 1.081 264 L CA 1.075 55.756 54.840 -0.265 0.000 0.752 264 L CB -0.559 41.375 42.059 -0.208 0.000 0.896 264 L HN 0.182 nan 8.230 nan 0.000 0.433 265 E N -0.271 119.819 120.200 -0.184 0.000 2.077 265 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 265 E C 2.252 178.741 176.600 -0.185 0.000 0.989 265 E CA 1.206 57.503 56.400 -0.172 0.000 0.800 265 E CB -0.225 29.370 29.700 -0.176 0.000 0.746 265 E HN 0.410 nan 8.360 nan 0.000 0.452 266 M N 0.122 119.579 119.600 -0.239 0.000 2.175 266 M HA -0.030 4.450 4.480 -0.000 0.000 0.264 266 M C 2.468 178.697 176.300 -0.117 0.000 1.063 266 M CA 0.905 56.111 55.300 -0.156 0.000 1.119 266 M CB -0.788 31.776 32.600 -0.059 0.000 1.377 266 M HN 0.071 nan 8.290 nan 0.000 0.415 267 I N -0.270 120.166 120.570 -0.223 0.000 2.252 267 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 267 I C 2.708 178.795 176.117 -0.050 0.000 1.102 267 I CA 1.338 62.487 61.300 -0.251 0.000 1.385 267 I CB -0.490 37.159 38.000 -0.586 0.000 1.064 267 I HN 0.264 nan 8.210 nan 0.000 0.414 268 K N 1.026 121.378 120.400 -0.079 0.000 2.147 268 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 268 K C 1.908 178.593 176.600 0.142 0.000 1.049 268 K CA 1.125 57.421 56.287 0.015 0.000 0.936 268 K CB -0.594 31.830 32.500 -0.127 0.000 0.722 268 K HN 0.241 nan 8.250 nan 0.000 0.446 269 L N 0.002 121.256 121.223 0.051 0.000 2.072 269 L HA 0.180 4.520 4.340 -0.000 0.000 0.205 269 L C 0.831 177.750 176.870 0.082 0.000 1.079 269 L CA 1.208 56.083 54.840 0.058 0.000 0.752 269 L CB 0.165 42.233 42.059 0.014 0.000 0.906 269 L HN 0.103 nan 8.230 nan 0.000 0.436 270 V N 0.656 120.623 119.914 0.090 0.000 2.558 270 V HA 0.206 4.326 4.120 -0.000 0.000 0.261 270 V C -1.618 174.577 176.094 0.169 0.000 0.958 270 V CA -0.777 61.596 62.300 0.121 0.000 0.852 270 V CB 1.290 33.177 31.823 0.106 0.000 1.067 270 V HN 0.035 nan 8.190 nan 0.000 0.468 271 P HA -0.171 nan 4.420 nan 0.000 0.219 271 P C 0.554 178.153 177.300 0.499 0.000 1.146 271 P CA 1.217 64.536 63.100 0.365 0.000 0.808 271 P CB 0.265 32.174 31.700 0.349 0.000 0.779 272 H N 0.184 119.444 119.070 0.316 0.000 2.726 272 H HA 0.399 4.955 4.556 0.000 0.000 0.244 272 H C -0.641 174.902 175.328 0.359 0.000 1.669 272 H CA -0.500 55.789 56.048 0.402 0.000 1.293 272 H CB -1.112 28.792 29.762 0.237 0.000 1.640 272 H HN -0.122 nan 8.280 nan 0.000 0.553 273 N N 2.137 120.929 118.700 0.153 0.000 2.581 273 N HA 0.027 4.767 4.740 -0.000 0.000 0.279 273 N C 0.561 175.830 175.510 -0.401 0.000 1.124 273 N CA -0.434 52.564 53.050 -0.086 0.000 0.833 273 N CB 0.976 39.443 38.487 -0.032 0.000 1.338 273 N HN 0.587 nan 8.380 nan 0.000 0.533 274 E N 1.359 121.105 120.200 -0.756 0.000 2.118 274 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 274 E C 0.741 177.065 176.600 -0.460 0.000 0.992 274 E CA 1.333 57.188 56.400 -0.907 0.000 0.804 274 E CB 0.294 29.626 29.700 -0.613 0.000 0.741 274 E HN 0.630 nan 8.360 nan 0.000 0.458 275 S N 0.368 115.823 115.700 -0.408 0.000 2.359 275 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 275 S C 2.046 176.100 174.600 -0.910 0.000 1.035 275 S CA 1.202 59.096 58.200 -0.511 0.000 1.018 275 S CB -0.336 62.603 63.200 -0.434 0.000 0.876 275 S HN 0.482 nan 8.310 nan 0.000 0.448 276 A N 0.527 122.680 122.820 -1.110 0.000 1.877 276 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 276 A C 1.882 179.036 177.584 -0.717 0.000 1.186 276 A CA 1.476 52.711 52.037 -1.335 0.000 0.620 276 A CB -1.127 17.327 19.000 -0.911 0.000 0.822 276 A HN 0.678 nan 8.150 nan 0.000 0.443 277 W N 0.353 121.396 121.300 -0.428 0.000 2.363 277 W HA -0.116 4.544 4.660 -0.000 0.000 0.296 277 W C 2.118 178.572 176.519 -0.107 0.000 1.212 277 W CA 1.066 58.295 57.345 -0.193 0.000 1.260 277 W CB -0.273 29.094 29.460 -0.155 0.000 1.131 277 W HN 0.324 nan 8.180 nan 0.000 0.530 278 N N -0.805 117.899 118.700 0.005 0.000 2.188 278 N HA -0.220 4.520 4.740 -0.000 0.000 0.184 278 N C 1.369 176.879 175.510 -0.001 0.000 1.018 278 N CA 1.358 54.406 53.050 -0.003 0.000 0.858 278 N CB -1.064 37.385 38.487 -0.064 0.000 0.989 278 N HN 0.224 nan 8.380 nan 0.000 0.426 279 Y N 1.360 121.554 120.300 -0.178 0.000 2.133 279 Y HA -0.110 4.440 4.550 -0.000 0.000 0.287 279 Y C 2.241 178.126 175.900 -0.024 0.000 1.134 279 Y CA 0.979 59.034 58.100 -0.074 0.000 1.133 279 Y CB -0.624 37.812 38.460 -0.040 0.000 0.987 279 Y HN -0.024 nan 8.280 nan 0.000 0.502 280 L N 1.225 122.438 121.223 -0.017 0.000 2.013 280 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 280 L C 2.445 179.362 176.870 0.078 0.000 1.073 280 L CA 2.400 57.229 54.840 -0.018 0.000 0.753 280 L CB -0.975 41.063 42.059 -0.037 0.000 0.890 280 L HN 0.285 nan 8.230 nan 0.000 0.432 281 K N -1.113 119.412 120.400 0.208 0.000 2.097 281 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 281 K C 2.001 178.541 176.600 -0.100 0.000 1.050 281 K CA 1.140 57.455 56.287 0.046 0.000 0.938 281 K CB -0.551 31.911 32.500 -0.063 0.000 0.718 281 K HN 0.504 nan 8.250 nan 0.000 0.442 282 G N 2.235 110.952 108.800 -0.139 0.000 2.446 282 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 282 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 282 G C 1.457 176.192 174.900 -0.275 0.000 1.168 282 G CA 1.224 46.199 45.100 -0.208 0.000 0.771 282 G HN 0.540 nan 8.290 nan 0.000 0.551 283 I N -2.173 118.148 120.570 -0.415 0.000 3.291 283 I HA 0.274 4.444 4.170 -0.000 0.000 0.279 283 I C 1.829 177.769 176.117 -0.295 0.000 1.294 283 I CA 0.720 61.709 61.300 -0.519 0.000 1.428 283 I CB -0.031 37.477 38.000 -0.820 0.000 1.070 283 I HN 0.122 nan 8.210 nan 0.000 0.478 284 L N 0.560 121.673 121.223 -0.183 0.000 2.685 284 L HA 0.078 4.418 4.340 -0.000 0.000 0.235 284 L C 2.648 179.510 176.870 -0.013 0.000 1.070 284 L CA 0.350 55.137 54.840 -0.089 0.000 0.888 284 L CB -0.322 41.681 42.059 -0.094 0.000 1.203 284 L HN 0.266 nan 8.230 nan 0.000 0.499 285 Q N 0.535 120.296 119.800 -0.065 0.000 2.152 285 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 285 Q C 0.795 176.785 176.000 -0.016 0.000 0.985 285 Q CA 2.219 57.988 55.803 -0.056 0.000 0.863 285 Q CB -0.259 28.425 28.738 -0.090 0.000 0.904 285 Q HN 0.395 nan 8.270 nan 0.000 0.422 286 D N 0.229 120.621 120.400 -0.013 0.000 2.323 286 D HA -0.023 4.617 4.640 -0.000 0.000 0.209 286 D C 1.841 178.161 176.300 0.034 0.000 0.973 286 D CA 0.466 54.470 54.000 0.006 0.000 0.874 286 D CB 0.069 40.870 40.800 0.001 0.000 0.930 286 D HN 0.381 nan 8.370 nan 0.000 0.521 287 R N 0.393 120.934 120.500 0.068 0.000 2.161 287 R HA 0.194 4.534 4.340 -0.000 0.000 0.213 287 R C 0.953 177.313 176.300 0.100 0.000 1.055 287 R CA 0.705 56.872 56.100 0.112 0.000 0.996 287 R CB 0.094 30.529 30.300 0.225 0.000 0.901 287 R HN 0.058 nan 8.270 nan 0.000 0.456 288 G N 1.566 110.433 108.800 0.112 0.000 3.017 288 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.680 288 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.680 288 G C 0.349 175.336 174.900 0.145 0.000 1.179 288 G CA -0.603 44.541 45.100 0.073 0.000 1.142 288 G HN 0.104 nan 8.290 nan 0.000 0.489 289 L N 1.310 122.614 121.223 0.134 0.000 2.129 289 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 289 L C 3.057 180.043 176.870 0.193 0.000 1.087 289 L CA 2.285 57.245 54.840 0.200 0.000 0.757 289 L CB -0.479 41.606 42.059 0.043 0.000 0.896 289 L HN 0.860 nan 8.230 nan 0.000 0.434 290 S N -0.530 115.216 115.700 0.076 0.000 2.515 290 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 290 S C 1.793 176.378 174.600 -0.025 0.000 0.987 290 S CA 0.366 58.590 58.200 0.039 0.000 0.936 290 S CB -0.287 62.923 63.200 0.017 0.000 0.766 290 S HN 0.421 nan 8.310 nan 0.000 0.528 291 R N -0.167 120.249 120.500 -0.140 0.000 2.313 291 R HA 0.170 4.509 4.340 -0.000 0.000 0.199 291 R C -0.623 175.338 176.300 -0.564 0.000 0.958 291 R CA 0.294 56.172 56.100 -0.372 0.000 1.047 291 R CB -0.044 29.949 30.300 -0.512 0.000 0.955 291 R HN 0.506 nan 8.270 nan 0.000 0.481 292 Y N 0.533 120.853 120.300 0.033 0.000 2.915 292 Y HA 0.228 4.778 4.550 0.000 0.000 0.350 292 Y C -1.519 174.401 175.900 0.033 0.000 1.061 292 Y CA -2.838 55.283 58.100 0.035 0.000 1.179 292 Y CB 0.773 39.261 38.460 0.047 0.000 1.180 292 Y HN -0.036 nan 8.280 nan 0.000 0.605 293 P HA -0.235 nan 4.420 nan 0.000 0.216 293 P C 0.751 178.100 177.300 0.082 0.000 1.157 293 P CA 1.679 64.825 63.100 0.076 0.000 0.880 293 P CB 0.598 32.324 31.700 0.042 0.000 0.791 294 N N -0.211 118.542 118.700 0.088 0.000 2.223 294 N HA -0.112 4.628 4.740 -0.000 0.000 0.185 294 N C 1.905 177.447 175.510 0.054 0.000 1.016 294 N CA 0.611 53.699 53.050 0.063 0.000 0.863 294 N CB -1.033 37.489 38.487 0.059 0.000 0.983 294 N HN 0.141 nan 8.380 nan 0.000 0.429 295 L N 0.911 122.184 121.223 0.083 0.000 2.017 295 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 295 L C 2.063 178.951 176.870 0.029 0.000 1.073 295 L CA 1.150 56.015 54.840 0.041 0.000 0.745 295 L CB -0.805 41.298 42.059 0.073 0.000 0.894 295 L HN 0.068 nan 8.230 nan 0.000 0.432 296 L N -0.001 121.260 121.223 0.064 0.000 2.042 296 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 296 L C 2.249 179.135 176.870 0.026 0.000 1.076 296 L CA 1.862 56.725 54.840 0.038 0.000 0.749 296 L CB -1.218 40.870 42.059 0.048 0.000 0.893 296 L HN 0.406 nan 8.230 nan 0.000 0.432 297 N N -0.483 118.238 118.700 0.034 0.000 2.142 297 N HA -0.239 4.500 4.740 -0.000 0.000 0.186 297 N C 1.837 177.354 175.510 0.011 0.000 1.023 297 N CA 1.565 54.631 53.050 0.028 0.000 0.852 297 N CB -0.203 38.302 38.487 0.029 0.000 0.998 297 N HN 0.591 nan 8.380 nan 0.000 0.424 298 Q N 0.739 120.538 119.800 -0.001 0.000 2.124 298 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 298 Q C 2.114 178.096 176.000 -0.030 0.000 0.977 298 Q CA 0.899 56.688 55.803 -0.023 0.000 0.850 298 Q CB 0.058 28.772 28.738 -0.040 0.000 0.901 298 Q HN 0.335 nan 8.270 nan 0.000 0.429 299 L N -0.097 121.108 121.223 -0.029 0.000 2.072 299 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 299 L C 2.279 179.156 176.870 0.011 0.000 1.079 299 L CA 0.639 55.469 54.840 -0.015 0.000 0.752 299 L CB -0.304 41.731 42.059 -0.040 0.000 0.906 299 L HN 0.304 nan 8.230 nan 0.000 0.436 300 L N -0.234 120.996 121.223 0.012 0.000 2.187 300 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 300 L C 1.695 178.582 176.870 0.027 0.000 1.100 300 L CA 1.009 55.865 54.840 0.027 0.000 0.765 300 L CB -0.502 41.582 42.059 0.041 0.000 0.904 300 L HN 0.283 nan 8.230 nan 0.000 0.437 301 D N -0.574 119.838 120.400 0.019 0.000 2.323 301 D HA -0.032 4.608 4.640 -0.000 0.000 0.209 301 D C 2.215 178.532 176.300 0.028 0.000 0.973 301 D CA 0.680 54.692 54.000 0.019 0.000 0.874 301 D CB 0.161 40.965 40.800 0.006 0.000 0.930 301 D HN 0.254 nan 8.370 nan 0.000 0.521 302 L N -0.009 121.233 121.223 0.030 0.000 2.307 302 L HA 0.002 4.342 4.340 -0.000 0.000 0.211 302 L C 2.318 179.254 176.870 0.110 0.000 1.099 302 L CA 0.390 55.268 54.840 0.063 0.000 0.816 302 L CB -0.156 41.933 42.059 0.050 0.000 0.952 302 L HN -0.016 nan 8.230 nan 0.000 0.455 303 Q N 0.427 120.268 119.800 0.069 0.000 2.118 303 Q HA -0.251 4.089 4.340 -0.000 0.000 0.211 303 Q C -0.371 175.660 176.000 0.052 0.000 0.998 303 Q CA 2.348 58.180 55.803 0.049 0.000 0.872 303 Q CB -0.854 27.899 28.738 0.025 0.000 0.925 303 Q HN 0.350 nan 8.270 nan 0.000 0.414 304 P HA -0.211 nan 4.420 nan 0.000 0.214 304 P C 1.287 178.617 177.300 0.050 0.000 1.169 304 P CA 2.423 65.550 63.100 0.045 0.000 0.908 304 P CB -0.053 31.675 31.700 0.047 0.000 0.791 305 S N -2.384 113.372 115.700 0.094 0.000 2.559 305 S HA -0.020 4.450 4.470 -0.000 0.000 0.212 305 S C 1.342 175.960 174.600 0.030 0.000 0.994 305 S CA 0.127 58.359 58.200 0.054 0.000 0.903 305 S CB -1.585 61.660 63.200 0.074 0.000 0.861 305 S HN 0.119 nan 8.310 nan 0.000 0.601 306 H N 2.279 121.377 119.070 0.048 0.000 3.269 306 H HA 0.510 5.066 4.556 0.000 0.000 0.285 306 H C 0.474 175.860 175.328 0.098 0.000 1.108 306 H CA 0.157 56.253 56.048 0.081 0.000 1.219 306 H CB -0.920 28.898 29.762 0.093 0.000 1.295 306 H HN 0.314 nan 8.280 nan 0.000 0.673 307 S N 0.957 116.732 115.700 0.126 0.000 2.593 307 S HA 0.458 4.928 4.470 -0.000 0.000 0.269 307 S C 0.249 174.877 174.600 0.047 0.000 1.334 307 S CA 0.016 58.253 58.200 0.063 0.000 1.015 307 S CB 0.358 63.563 63.200 0.009 0.000 0.912 307 S HN 0.618 nan 8.310 nan 0.000 0.541 308 S N 2.183 117.859 115.700 -0.041 0.000 2.597 308 S HA 0.421 4.891 4.470 -0.000 0.000 0.274 308 S C -2.688 171.737 174.600 -0.292 0.000 1.132 308 S CA -0.898 57.245 58.200 -0.094 0.000 0.835 308 S CB 1.187 64.402 63.200 0.025 0.000 1.092 308 S HN 0.452 nan 8.310 nan 0.000 0.457 309 P HA -0.114 nan 4.420 nan 0.000 0.218 309 P C 1.075 178.067 177.300 -0.513 0.000 1.148 309 P CA 1.329 64.156 63.100 -0.454 0.000 0.822 309 P CB -0.311 31.133 31.700 -0.426 0.000 0.784 310 Y N -0.114 119.918 120.300 -0.447 0.000 2.181 310 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 310 Y C 2.855 178.104 175.900 -1.085 0.000 1.146 310 Y CA 0.340 57.983 58.100 -0.761 0.000 1.164 310 Y CB -1.074 36.678 38.460 -1.179 0.000 0.982 310 Y HN -0.134 nan 8.280 nan 0.000 0.515 311 L N -0.163 120.416 121.223 -1.074 0.000 2.027 311 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 311 L C 2.106 178.755 176.870 -0.368 0.000 1.074 311 L CA 1.137 55.436 54.840 -0.902 0.000 0.745 311 L CB -0.338 41.469 42.059 -0.420 0.000 0.898 311 L HN 0.198 nan 8.230 nan 0.000 0.433 312 I N 0.635 121.018 120.570 -0.312 0.000 2.163 312 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 312 I C 2.905 178.885 176.117 -0.227 0.000 1.085 312 I CA 1.589 62.745 61.300 -0.239 0.000 1.347 312 I CB -1.953 35.870 38.000 -0.294 0.000 1.044 312 I HN 0.342 nan 8.210 nan 0.000 0.408 313 A N 0.505 123.171 122.820 -0.256 0.000 1.908 313 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 313 A C 2.368 179.941 177.584 -0.019 0.000 1.181 313 A CA 1.451 53.406 52.037 -0.138 0.000 0.627 313 A CB -1.150 17.874 19.000 0.039 0.000 0.818 313 A HN 0.379 nan 8.150 nan 0.000 0.445 314 F N 0.366 120.219 119.950 -0.162 0.000 2.102 314 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 314 F C 2.036 177.766 175.800 -0.117 0.000 1.105 314 F CA 1.688 59.642 58.000 -0.077 0.000 1.239 314 F CB -0.116 38.870 39.000 -0.024 0.000 0.991 314 F HN 0.145 nan 8.300 nan 0.000 0.474 315 L N -0.744 120.542 121.223 0.105 0.000 2.042 315 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 315 L C 2.328 179.037 176.870 -0.268 0.000 1.076 315 L CA 1.053 55.810 54.840 -0.138 0.000 0.749 315 L CB -0.917 41.053 42.059 -0.150 0.000 0.893 315 L HN 0.013 nan 8.230 nan 0.000 0.432 316 V N -0.171 119.694 119.914 -0.082 0.000 2.332 316 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 316 V C 2.123 178.221 176.094 0.006 0.000 1.055 316 V CA 1.996 64.312 62.300 0.028 0.000 1.038 316 V CB -0.570 31.264 31.823 0.017 0.000 0.651 316 V HN 0.466 nan 8.190 nan 0.000 0.450 317 D N -0.192 120.173 120.400 -0.057 0.000 2.178 317 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 317 D C 2.080 178.315 176.300 -0.109 0.000 0.980 317 D CA 1.253 55.196 54.000 -0.094 0.000 0.842 317 D CB -0.092 40.583 40.800 -0.210 0.000 0.948 317 D HN 0.418 nan 8.370 nan 0.000 0.472 318 I N 0.014 120.494 120.570 -0.150 0.000 2.202 318 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 318 I C 2.251 178.333 176.117 -0.057 0.000 1.091 318 I CA 0.996 62.226 61.300 -0.116 0.000 1.368 318 I CB -0.340 37.572 38.000 -0.147 0.000 1.058 318 I HN 0.032 nan 8.210 nan 0.000 0.410 319 Y N 0.681 120.981 120.300 0.000 0.000 2.165 319 Y HA -0.310 4.240 4.550 -0.000 0.000 0.286 319 Y C 2.712 178.569 175.900 -0.071 0.000 1.155 319 Y CA 1.292 59.372 58.100 -0.032 0.000 1.164 319 Y CB -0.212 38.227 38.460 -0.035 0.000 0.978 319 Y HN 0.241 nan 8.280 nan 0.000 0.513 320 E N 0.536 120.792 120.200 0.094 0.000 2.153 320 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 320 E C 1.511 178.103 176.600 -0.013 0.000 0.988 320 E CA 1.434 57.840 56.400 0.010 0.000 0.811 320 E CB -0.091 29.630 29.700 0.035 0.000 0.746 320 E HN 0.390 nan 8.360 nan 0.000 0.466 321 D N -0.379 120.022 120.400 0.002 0.000 2.144 321 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 321 D C 1.988 178.287 176.300 -0.001 0.000 0.978 321 D CA 1.063 55.063 54.000 0.000 0.000 0.833 321 D CB 0.083 40.883 40.800 0.001 0.000 0.961 321 D HN 0.201 nan 8.370 nan 0.000 0.470 322 M N -0.429 119.179 119.600 0.013 0.000 2.059 322 M HA -0.137 4.343 4.480 -0.000 0.000 0.259 322 M C 2.250 178.524 176.300 -0.043 0.000 1.072 322 M CA 1.172 56.478 55.300 0.010 0.000 1.117 322 M CB -0.330 32.309 32.600 0.065 0.000 1.320 322 M HN 0.100 nan 8.290 nan 0.000 0.408 323 L N -0.438 120.712 121.223 -0.121 0.000 2.129 323 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 323 L C 2.245 179.022 176.870 -0.155 0.000 1.087 323 L CA 1.174 55.845 54.840 -0.282 0.000 0.757 323 L CB -0.718 40.892 42.059 -0.748 0.000 0.896 323 L HN 0.301 nan 8.230 nan 0.000 0.434 324 E N 0.216 120.380 120.200 -0.059 0.000 2.204 324 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 324 E C 0.743 177.361 176.600 0.030 0.000 0.989 324 E CA 0.682 57.109 56.400 0.045 0.000 0.824 324 E CB 0.142 29.866 29.700 0.041 0.000 0.756 324 E HN 0.354 nan 8.360 nan 0.000 0.477 325 N N 0.742 119.444 118.700 0.005 0.000 2.761 325 N HA 0.045 4.785 4.740 -0.000 0.000 0.317 325 N C -0.775 174.736 175.510 0.001 0.000 1.546 325 N CA 0.650 53.702 53.050 0.004 0.000 1.015 325 N CB 0.663 39.148 38.487 -0.003 0.000 1.343 325 N HN 0.170 nan 8.380 nan 0.000 0.504 326 Q N -0.398 119.406 119.800 0.007 0.000 2.402 326 Q HA -0.209 4.131 4.340 -0.000 0.000 0.370 326 Q C 0.877 176.875 176.000 -0.004 0.000 1.334 326 Q CA 1.093 56.899 55.803 0.006 0.000 1.151 326 Q CB -2.888 25.857 28.738 0.011 0.000 1.324 326 Q HN 0.717 nan 8.270 nan 0.000 0.332 327 C N -1.364 117.929 119.300 -0.013 0.000 2.560 327 C HA 0.864 5.324 4.460 -0.000 0.000 0.334 327 C C 0.844 175.827 174.990 -0.012 0.000 1.404 327 C CA -0.141 58.871 59.018 -0.011 0.000 2.410 327 C CB 0.734 28.469 27.740 -0.009 0.000 2.268 327 C HN 1.365 nan 8.230 nan 0.000 0.673 328 D N 0.681 121.076 120.400 -0.009 0.000 2.264 328 D HA 0.415 5.055 4.640 -0.000 0.000 0.250 328 D C 0.239 176.529 176.300 -0.018 0.000 1.113 328 D CA -0.281 53.713 54.000 -0.010 0.000 0.871 328 D CB -0.007 40.789 40.800 -0.006 0.000 1.167 328 D HN 0.821 nan 8.370 nan 0.000 0.447 329 N N 0.758 119.445 118.700 -0.021 0.000 2.816 329 N HA -0.169 4.571 4.740 -0.000 0.000 0.247 329 N C 1.198 176.683 175.510 -0.043 0.000 1.100 329 N CA 0.857 53.889 53.050 -0.030 0.000 0.687 329 N CB -0.928 37.538 38.487 -0.034 0.000 1.003 329 N HN 0.805 nan 8.380 nan 0.000 0.554 330 K N 1.113 121.491 120.400 -0.035 0.000 2.052 330 K HA -0.264 4.056 4.320 -0.000 0.000 0.215 330 K C 1.666 178.234 176.600 -0.054 0.000 1.053 330 K CA 2.276 58.536 56.287 -0.045 0.000 0.934 330 K CB -0.037 32.451 32.500 -0.019 0.000 0.717 330 K HN 0.252 nan 8.250 nan 0.000 0.450 331 E N 0.749 120.928 120.200 -0.036 0.000 2.204 331 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 331 E C 1.412 177.974 176.600 -0.062 0.000 0.990 331 E CA 1.886 58.263 56.400 -0.037 0.000 0.821 331 E CB -0.178 29.507 29.700 -0.025 0.000 0.750 331 E HN 0.411 nan 8.360 nan 0.000 0.477 332 D N -1.084 119.273 120.400 -0.072 0.000 2.137 332 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 332 D C 1.690 177.896 176.300 -0.156 0.000 0.970 332 D CA 0.971 54.915 54.000 -0.094 0.000 0.837 332 D CB 0.067 40.821 40.800 -0.077 0.000 0.981 332 D HN 0.149 nan 8.370 nan 0.000 0.475 333 I N 0.707 121.176 120.570 -0.169 0.000 2.179 333 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 333 I C 2.366 178.307 176.117 -0.294 0.000 1.088 333 I CA 0.643 61.776 61.300 -0.278 0.000 1.357 333 I CB -1.170 36.725 38.000 -0.176 0.000 1.051 333 I HN 0.231 nan 8.210 nan 0.000 0.409 334 L N 1.663 122.781 121.223 -0.175 0.000 2.081 334 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 334 L C 2.077 178.875 176.870 -0.121 0.000 1.080 334 L CA 1.938 56.705 54.840 -0.122 0.000 0.754 334 L CB -0.900 41.125 42.059 -0.056 0.000 0.893 334 L HN 0.252 nan 8.230 nan 0.000 0.433 335 N N -0.257 118.365 118.700 -0.130 0.000 2.331 335 N HA -0.137 4.603 4.740 -0.000 0.000 0.180 335 N C 1.673 177.094 175.510 -0.148 0.000 1.019 335 N CA 1.125 54.109 53.050 -0.111 0.000 0.881 335 N CB -0.081 38.352 38.487 -0.089 0.000 0.972 335 N HN 0.531 nan 8.380 nan 0.000 0.435 336 K N 0.898 121.141 120.400 -0.261 0.000 2.097 336 K HA 0.049 4.369 4.320 -0.000 0.000 0.205 336 K C 2.095 178.561 176.600 -0.223 0.000 1.050 336 K CA 1.004 57.091 56.287 -0.333 0.000 0.938 336 K CB 0.002 32.064 32.500 -0.730 0.000 0.718 336 K HN 0.070 nan 8.250 nan 0.000 0.442 337 A N 1.689 124.382 122.820 -0.211 0.000 1.855 337 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 337 A C 2.155 179.736 177.584 -0.006 0.000 1.191 337 A CA 1.133 53.179 52.037 0.016 0.000 0.613 337 A CB -0.702 18.321 19.000 0.038 0.000 0.829 337 A HN 0.129 nan 8.150 nan 0.000 0.442 338 L N -0.598 120.604 121.223 -0.035 0.000 2.079 338 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 338 L C 3.137 179.987 176.870 -0.033 0.000 1.081 338 L CA 1.676 56.501 54.840 -0.025 0.000 0.752 338 L CB -0.984 41.058 42.059 -0.028 0.000 0.896 338 L HN 0.627 nan 8.230 nan 0.000 0.433 339 E N 0.717 120.889 120.200 -0.047 0.000 2.110 339 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 339 E C 2.058 178.628 176.600 -0.051 0.000 0.988 339 E CA 1.480 57.853 56.400 -0.045 0.000 0.804 339 E CB -0.758 28.912 29.700 -0.050 0.000 0.745 339 E HN 0.528 nan 8.360 nan 0.000 0.458 340 L N -0.426 120.770 121.223 -0.046 0.000 2.072 340 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 340 L C 2.862 179.632 176.870 -0.167 0.000 1.079 340 L CA 0.995 55.785 54.840 -0.084 0.000 0.752 340 L CB -0.364 41.675 42.059 -0.033 0.000 0.906 340 L HN 0.440 nan 8.230 nan 0.000 0.436 341 C N 0.002 119.232 119.300 -0.118 0.000 2.413 341 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 341 C C 2.793 177.733 174.990 -0.085 0.000 1.248 341 C CA 1.148 60.099 59.018 -0.113 0.000 1.742 341 C CB -0.574 27.184 27.740 0.029 0.000 2.017 341 C HN 0.514 nan 8.230 nan 0.000 0.481 342 E N 0.937 121.109 120.200 -0.047 0.000 2.106 342 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 342 E C 1.822 178.388 176.600 -0.057 0.000 0.984 342 E CA 1.180 57.566 56.400 -0.025 0.000 0.806 342 E CB -0.407 29.283 29.700 -0.017 0.000 0.750 342 E HN 0.619 nan 8.360 nan 0.000 0.458 343 I N -0.012 120.500 120.570 -0.096 0.000 2.226 343 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 343 I C 2.237 178.262 176.117 -0.154 0.000 1.100 343 I CA 0.772 62.007 61.300 -0.108 0.000 1.374 343 I CB -0.223 37.709 38.000 -0.114 0.000 1.057 343 I HN 0.161 nan 8.210 nan 0.000 0.413 344 L N 0.442 121.500 121.223 -0.275 0.000 1.994 344 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 344 L C 2.863 179.638 176.870 -0.159 0.000 1.071 344 L CA 1.518 56.104 54.840 -0.423 0.000 0.745 344 L CB -0.639 40.749 42.059 -1.118 0.000 0.892 344 L HN 0.230 nan 8.230 nan 0.000 0.431 345 A N -0.441 122.365 122.820 -0.023 0.000 1.877 345 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 345 A C 2.490 180.120 177.584 0.077 0.000 1.186 345 A CA 2.157 54.285 52.037 0.151 0.000 0.620 345 A CB -0.500 18.607 19.000 0.178 0.000 0.822 345 A HN 0.209 nan 8.150 nan 0.000 0.443 346 K N -0.411 120.003 120.400 0.023 0.000 2.167 346 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 346 K C 1.661 178.260 176.600 -0.001 0.000 1.052 346 K CA 1.713 58.007 56.287 0.012 0.000 0.956 346 K CB -0.244 32.256 32.500 -0.001 0.000 0.735 346 K HN 0.936 nan 8.250 nan 0.000 0.451 347 E N -3.148 117.038 120.200 -0.022 0.000 2.608 347 E HA 0.172 4.522 4.350 -0.000 0.000 0.204 347 E C 1.551 178.125 176.600 -0.043 0.000 0.884 347 E CA -0.443 55.940 56.400 -0.028 0.000 1.533 347 E CB 0.213 29.892 29.700 -0.034 0.000 1.559 347 E HN -0.037 nan 8.360 nan 0.000 0.864 348 K N 0.683 121.038 120.400 -0.075 0.000 2.242 348 K HA 0.095 4.415 4.320 -0.000 0.000 0.200 348 K C 0.135 176.691 176.600 -0.074 0.000 1.050 348 K CA 0.893 57.121 56.287 -0.098 0.000 0.981 348 K CB 0.351 32.755 32.500 -0.161 0.000 0.795 348 K HN 0.071 nan 8.250 nan 0.000 0.477 349 D N 0.407 120.790 120.400 -0.028 0.000 2.945 349 D HA 0.027 4.667 4.640 -0.000 0.000 0.340 349 D C 0.764 177.177 176.300 0.188 0.000 1.240 349 D CA 0.065 54.123 54.000 0.096 0.000 0.749 349 D CB 0.306 41.231 40.800 0.208 0.000 1.217 349 D HN 0.067 nan 8.370 nan 0.000 0.514 350 T N -1.571 113.047 114.554 0.106 0.000 2.778 350 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 350 T C 2.076 176.846 174.700 0.117 0.000 1.050 350 T CA 0.693 62.858 62.100 0.109 0.000 1.137 350 T CB -0.323 68.580 68.868 0.058 0.000 0.860 350 T HN 0.414 nan 8.240 nan 0.000 0.468 351 I N 0.328 120.958 120.570 0.100 0.000 2.530 351 I HA -0.060 4.110 4.170 -0.000 0.000 0.257 351 I C 2.216 178.382 176.117 0.082 0.000 1.179 351 I CA 1.129 62.474 61.300 0.074 0.000 1.440 351 I CB -0.029 38.005 38.000 0.056 0.000 1.087 351 I HN 0.157 nan 8.210 nan 0.000 0.440 352 R N 0.318 120.906 120.500 0.146 0.000 2.586 352 R HA 0.067 4.407 4.340 -0.000 0.000 0.336 352 R C 1.792 178.221 176.300 0.215 0.000 1.060 352 R CA -0.125 56.045 56.100 0.116 0.000 1.079 352 R CB 0.239 30.563 30.300 0.040 0.000 1.317 352 R HN 0.388 nan 8.270 nan 0.000 0.568 353 K N 0.699 121.233 120.400 0.222 0.000 2.059 353 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 353 K C 0.961 177.670 176.600 0.182 0.000 1.050 353 K CA 1.679 58.102 56.287 0.227 0.000 0.927 353 K CB -0.105 32.479 32.500 0.140 0.000 0.714 353 K HN 0.205 nan 8.250 nan 0.000 0.447 354 E N -0.126 120.147 120.200 0.121 0.000 2.153 354 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 354 E C 1.981 178.652 176.600 0.118 0.000 0.988 354 E CA 1.210 57.668 56.400 0.097 0.000 0.811 354 E CB -0.254 29.478 29.700 0.054 0.000 0.746 354 E HN 0.429 nan 8.360 nan 0.000 0.466 355 Y N -0.070 120.200 120.300 -0.049 0.000 2.163 355 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 355 Y C 1.651 177.517 175.900 -0.057 0.000 1.136 355 Y CA 1.446 59.473 58.100 -0.122 0.000 1.147 355 Y CB -0.541 37.698 38.460 -0.369 0.000 0.987 355 Y HN 0.039 nan 8.280 nan 0.000 0.509 356 W N 0.433 121.731 121.300 -0.002 0.000 2.363 356 W HA -0.148 4.512 4.660 -0.000 0.000 0.296 356 W C 2.588 179.041 176.519 -0.110 0.000 1.212 356 W CA 1.231 58.505 57.345 -0.119 0.000 1.260 356 W CB -0.241 29.221 29.460 0.003 0.000 1.131 356 W HN -0.103 nan 8.180 nan 0.000 0.530 357 R N -0.830 119.775 120.500 0.174 0.000 2.092 357 R HA -0.201 4.139 4.340 -0.000 0.000 0.231 357 R C 2.124 178.460 176.300 0.060 0.000 1.119 357 R CA 1.778 57.941 56.100 0.105 0.000 0.970 357 R CB -0.890 29.471 30.300 0.101 0.000 0.864 357 R HN 0.310 nan 8.270 nan 0.000 0.440 358 Y N 0.710 120.956 120.300 -0.090 0.000 2.181 358 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 358 Y C 1.716 177.520 175.900 -0.160 0.000 1.146 358 Y CA 1.259 59.287 58.100 -0.119 0.000 1.164 358 Y CB -0.083 38.296 38.460 -0.135 0.000 0.982 358 Y HN -0.079 nan 8.280 nan 0.000 0.515 359 I N 0.762 121.066 120.570 -0.444 0.000 2.226 359 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 359 I C 2.671 178.651 176.117 -0.228 0.000 1.100 359 I CA 1.516 62.536 61.300 -0.467 0.000 1.374 359 I CB -1.979 35.827 38.000 -0.323 0.000 1.057 359 I HN 0.448 nan 8.210 nan 0.000 0.413 360 G N 1.041 109.785 108.800 -0.093 0.000 2.480 360 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 360 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 360 G C 1.833 176.690 174.900 -0.071 0.000 1.200 360 G CA 0.459 45.536 45.100 -0.039 0.000 0.782 360 G HN 0.316 nan 8.290 nan 0.000 0.554 361 R N 0.408 120.856 120.500 -0.087 0.000 2.117 361 R HA -0.071 4.269 4.340 -0.000 0.000 0.243 361 R C 2.956 179.182 176.300 -0.123 0.000 1.143 361 R CA 1.475 57.528 56.100 -0.079 0.000 0.968 361 R CB -0.490 29.780 30.300 -0.049 0.000 0.863 361 R HN 0.325 nan 8.270 nan 0.000 0.444 362 S N 1.261 116.822 115.700 -0.230 0.000 2.382 362 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 362 S C 2.006 176.526 174.600 -0.134 0.000 1.027 362 S CA 0.996 59.051 58.200 -0.241 0.000 0.991 362 S CB -0.147 62.806 63.200 -0.411 0.000 0.823 362 S HN 0.225 nan 8.310 nan 0.000 0.469 363 L N 1.253 122.432 121.223 -0.074 0.000 2.056 363 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 363 L C 2.886 179.793 176.870 0.062 0.000 1.078 363 L CA 1.022 55.895 54.840 0.056 0.000 0.749 363 L CB -0.549 41.553 42.059 0.071 0.000 0.901 363 L HN 0.321 nan 8.230 nan 0.000 0.433 364 Q N 0.142 119.943 119.800 0.000 0.000 1.975 364 Q HA -0.215 4.125 4.340 -0.000 0.000 0.205 364 Q C 2.346 178.326 176.000 -0.033 0.000 0.990 364 Q CA 2.185 57.986 55.803 -0.004 0.000 0.845 364 Q CB -0.519 28.208 28.738 -0.019 0.000 0.913 364 Q HN 0.592 nan 8.270 nan 0.000 0.420 365 S N 0.001 115.664 115.700 -0.061 0.000 2.584 365 S HA -0.097 4.373 4.470 -0.000 0.000 0.240 365 S C 1.547 176.068 174.600 -0.130 0.000 0.975 365 S CA 1.185 59.339 58.200 -0.077 0.000 0.949 365 S CB 0.010 63.168 63.200 -0.069 0.000 0.761 365 S HN 0.240 nan 8.310 nan 0.000 0.536 366 K N 0.194 120.468 120.400 -0.210 0.000 2.399 366 K HA 0.164 4.484 4.320 -0.000 0.000 0.196 366 K C -0.524 175.695 176.600 -0.636 0.000 1.103 366 K CA 0.091 56.120 56.287 -0.430 0.000 0.986 366 K CB 0.409 32.579 32.500 -0.551 0.000 0.952 366 K HN 0.554 nan 8.250 nan 0.000 0.541 367 H N -0.416 118.637 119.070 -0.028 0.000 2.429 367 H HA 0.379 4.935 4.556 -0.000 0.000 0.231 367 H C -1.293 174.020 175.328 -0.025 0.000 1.416 367 H CA -0.504 55.530 56.048 -0.024 0.000 1.443 367 H CB 1.325 31.074 29.762 -0.023 0.000 1.591 367 H HN -0.081 nan 8.280 nan 0.000 0.507 368 S N 0.000 115.723 115.700 0.038 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.212 58.200 0.020 0.000 1.107 368 S CB 0.000 63.203 63.200 0.006 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517