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_I 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 58.010 58.000 0.017 0.000 1.383 55 F CB 0.000 39.012 39.000 0.019 0.000 1.145 56 L N 2.272 123.650 121.223 0.258 0.000 2.407 56 L HA 0.432 4.773 4.340 0.000 0.000 0.282 56 L C 0.495 177.481 176.870 0.194 0.000 1.110 56 L CA 0.079 55.011 54.840 0.152 0.000 0.863 56 L CB 0.103 42.202 42.059 0.066 0.000 1.207 56 L HN 0.322 nan 8.230 nan 0.000 0.454 57 S N 3.864 119.648 115.700 0.140 0.000 2.563 57 S HA 0.046 4.516 4.470 0.000 0.000 0.284 57 S C 1.451 176.061 174.600 0.017 0.000 1.331 57 S CA -0.229 58.017 58.200 0.076 0.000 1.047 57 S CB 0.380 63.603 63.200 0.039 0.000 0.859 57 S HN 0.730 nan 8.310 nan 0.000 0.514 58 L N 2.367 123.485 121.223 -0.175 0.000 2.362 58 L HA -0.041 4.299 4.340 0.000 0.000 0.219 58 L C 1.160 177.737 176.870 -0.488 0.000 1.134 58 L CA 1.337 55.821 54.840 -0.592 0.000 0.807 58 L CB -0.332 41.477 42.059 -0.417 0.000 0.927 58 L HN 0.809 nan 8.230 nan 0.000 0.447 59 D N -3.301 116.980 120.400 -0.197 0.000 2.479 59 D HA 0.017 4.657 4.640 0.000 0.000 0.218 59 D C 0.717 177.001 176.300 -0.026 0.000 1.177 59 D CA -0.198 53.738 54.000 -0.108 0.000 0.830 59 D CB 0.129 40.889 40.800 -0.067 0.000 1.014 59 D HN -0.094 nan 8.370 nan 0.000 0.503 60 S N 1.334 117.044 115.700 0.016 0.000 2.572 60 S HA 0.153 4.623 4.470 0.000 0.000 0.279 60 S C -0.978 173.666 174.600 0.074 0.000 1.341 60 S CA -1.013 57.221 58.200 0.057 0.000 1.043 60 S CB 0.971 64.224 63.200 0.088 0.000 0.887 60 S HN 0.006 nan 8.310 nan 0.000 0.516 61 P HA -0.050 nan 4.420 nan 0.000 0.220 61 P C 0.842 178.172 177.300 0.049 0.000 1.148 61 P CA 1.189 64.314 63.100 0.042 0.000 0.803 61 P CB -0.441 31.273 31.700 0.023 0.000 0.782 62 T N -5.071 109.510 114.554 0.045 0.000 3.244 62 T HA 0.086 4.436 4.350 0.000 0.000 0.254 62 T C 0.355 175.065 174.700 0.017 0.000 1.024 62 T CA -0.763 61.347 62.100 0.016 0.000 0.920 62 T CB -1.299 67.561 68.868 -0.013 0.000 1.042 62 T HN -0.015 nan 8.240 nan 0.000 0.572 63 Y N 1.753 122.026 120.300 -0.046 0.000 2.597 63 Y HA 0.412 4.962 4.550 0.000 0.000 0.336 63 Y C -0.564 175.289 175.900 -0.077 0.000 1.216 63 Y CA -0.271 57.791 58.100 -0.064 0.000 1.463 63 Y CB 0.562 38.993 38.460 -0.047 0.000 1.303 63 Y HN 0.049 nan 8.280 nan 0.000 0.576 64 V N 7.608 126.948 119.914 -0.957 0.000 2.577 64 V HA 0.224 4.344 4.120 0.000 0.000 0.303 64 V C -0.254 175.291 176.094 -0.914 0.000 1.042 64 V CA -1.261 60.640 62.300 -0.666 0.000 0.872 64 V CB 1.555 33.128 31.823 -0.416 0.000 0.998 64 V HN 0.727 nan 8.190 nan 0.000 0.423 65 L N 3.347 124.297 121.223 -0.454 0.000 2.516 65 L HA 0.039 4.379 4.340 0.000 0.000 0.288 65 L C 1.182 177.817 176.870 -0.392 0.000 1.246 65 L CA 0.390 55.075 54.840 -0.258 0.000 0.844 65 L CB 0.107 42.148 42.059 -0.029 0.000 1.106 65 L HN 0.690 nan 8.230 nan 0.000 0.509 66 Y N 0.847 120.878 120.300 -0.448 0.000 2.352 66 Y HA -0.197 4.353 4.550 0.000 0.000 0.292 66 Y C 2.478 177.980 175.900 -0.662 0.000 1.136 66 Y CA 1.353 58.987 58.100 -0.776 0.000 1.227 66 Y CB -0.214 37.440 38.460 -1.344 0.000 0.991 66 Y HN 0.555 nan 8.280 nan 0.000 0.545 67 R N -0.075 120.308 120.500 -0.195 0.000 2.237 67 R HA -0.085 4.255 4.340 0.000 0.000 0.219 67 R C 0.114 176.429 176.300 0.024 0.000 1.080 67 R CA 1.794 57.929 56.100 0.059 0.000 0.995 67 R CB -0.180 30.230 30.300 0.185 0.000 0.875 67 R HN 0.148 nan 8.270 nan 0.000 0.462 68 D N 0.573 120.935 120.400 -0.065 0.000 2.462 68 D HA 0.116 4.756 4.640 0.000 0.000 0.221 68 D C -0.379 175.872 176.300 -0.081 0.000 1.173 68 D CA -0.022 53.945 54.000 -0.055 0.000 0.831 68 D CB 0.440 41.198 40.800 -0.070 0.000 1.001 68 D HN 0.209 nan 8.370 nan 0.000 0.499 69 R N 0.435 120.887 120.500 -0.081 0.000 2.294 69 R HA 0.549 4.889 4.340 0.000 0.000 0.319 69 R C 0.985 177.317 176.300 0.053 0.000 0.984 69 R CA -0.373 55.701 56.100 -0.042 0.000 0.861 69 R CB 1.768 32.041 30.300 -0.045 0.000 1.104 69 R HN -0.121 nan 8.270 nan 0.000 0.451 70 A N 3.420 126.249 122.820 0.014 0.000 1.865 70 A HA -0.239 4.081 4.320 0.000 0.000 0.217 70 A C 1.463 179.053 177.584 0.011 0.000 1.191 70 A CA 1.636 53.681 52.037 0.013 0.000 0.623 70 A CB -0.286 18.704 19.000 -0.015 0.000 0.826 70 A HN 0.809 nan 8.150 nan 0.000 0.444 71 E N -1.519 118.666 120.200 -0.025 0.000 2.396 71 E HA -0.193 4.157 4.350 0.000 0.000 0.200 71 E C 0.819 177.237 176.600 -0.304 0.000 1.023 71 E CA 1.059 57.361 56.400 -0.163 0.000 0.857 71 E CB -0.359 29.204 29.700 -0.228 0.000 0.775 71 E HN 0.900 nan 8.360 nan 0.000 0.525 72 W N -0.377 120.931 121.300 0.012 0.000 3.005 72 W HA 0.541 5.201 4.660 0.000 0.000 0.374 72 W C 1.793 178.389 176.519 0.129 0.000 1.076 72 W CA -0.040 57.353 57.345 0.080 0.000 1.794 72 W CB 0.201 29.668 29.460 0.012 0.000 1.113 72 W HN 0.082 nan 8.180 nan 0.000 0.584 73 A N 1.278 124.221 122.820 0.206 0.000 1.948 73 A HA -0.291 4.029 4.320 0.000 0.000 0.220 73 A C 1.856 179.529 177.584 0.148 0.000 1.177 73 A CA 2.429 54.564 52.037 0.162 0.000 0.636 73 A CB -0.721 18.328 19.000 0.082 0.000 0.815 73 A HN 0.352 nan 8.150 nan 0.000 0.449 74 D N -0.596 119.867 120.400 0.105 0.000 2.310 74 D HA -0.046 4.594 4.640 0.000 0.000 0.212 74 D C 0.617 176.981 176.300 0.108 0.000 0.965 74 D CA 0.371 54.417 54.000 0.076 0.000 0.879 74 D CB -0.358 40.457 40.800 0.024 0.000 0.921 74 D HN 0.304 nan 8.370 nan 0.000 0.510 75 I N 1.587 122.279 120.570 0.204 0.000 2.428 75 I HA 0.147 4.317 4.170 0.000 0.000 0.289 75 I C 0.051 176.243 176.117 0.125 0.000 1.019 75 I CA -0.452 60.973 61.300 0.209 0.000 1.351 75 I CB 1.146 39.398 38.000 0.420 0.000 1.412 75 I HN -0.119 nan 8.210 nan 0.000 0.513 76 D N 8.168 128.566 120.400 -0.002 0.000 2.412 76 D HA 0.259 4.899 4.640 0.000 0.000 0.224 76 D C -2.049 174.107 176.300 -0.240 0.000 1.093 76 D CA -1.002 52.949 54.000 -0.081 0.000 0.850 76 D CB 1.486 42.259 40.800 -0.046 0.000 1.046 76 D HN 0.266 nan 8.370 nan 0.000 0.507 77 P HA -0.040 nan 4.420 nan 0.000 0.265 77 P C -0.353 176.770 177.300 -0.294 0.000 1.187 77 P CA -0.179 62.540 63.100 -0.635 0.000 0.766 77 P CB 1.003 32.261 31.700 -0.736 0.000 0.820 78 V N 5.295 125.062 119.914 -0.245 0.000 2.357 78 V HA 0.307 4.427 4.120 0.000 0.000 0.284 78 V C -1.720 174.321 176.094 -0.088 0.000 1.018 78 V CA -1.866 60.352 62.300 -0.137 0.000 0.841 78 V CB 1.338 33.086 31.823 -0.125 0.000 0.991 78 V HN 0.603 nan 8.190 nan 0.000 0.437 79 P HA 0.239 nan 4.420 nan 0.000 0.279 79 P C -1.117 176.181 177.300 -0.003 0.000 1.252 79 P CA -0.589 62.501 63.100 -0.016 0.000 0.811 79 P CB 1.328 33.024 31.700 -0.007 0.000 1.035 80 Q N 2.351 122.161 119.800 0.017 0.000 2.243 80 Q HA 0.300 4.640 4.340 0.000 0.000 0.252 80 Q C -0.987 175.028 176.000 0.026 0.000 0.909 80 Q CA -0.527 55.289 55.803 0.022 0.000 0.922 80 Q CB 0.303 29.060 28.738 0.031 0.000 1.215 80 Q HN 0.435 nan 8.270 nan 0.000 0.427 81 N N 1.965 120.676 118.700 0.019 0.000 2.461 81 N HA 0.209 4.949 4.740 0.000 0.000 0.284 81 N C -1.217 174.304 175.510 0.017 0.000 1.049 81 N CA -0.703 52.358 53.050 0.018 0.000 0.889 81 N CB 1.634 40.127 38.487 0.011 0.000 1.365 81 N HN 0.447 nan 8.380 nan 0.000 0.499 82 D N 1.743 122.154 120.400 0.019 0.000 2.336 82 D HA 0.173 4.813 4.640 0.000 0.000 0.228 82 D C 0.925 177.231 176.300 0.010 0.000 1.120 82 D CA 0.634 54.642 54.000 0.015 0.000 0.839 82 D CB -0.059 40.749 40.800 0.014 0.000 0.932 82 D HN 0.873 nan 8.370 nan 0.000 0.509 83 G N 2.473 111.278 108.800 0.009 0.000 2.693 83 G HA2 -0.256 3.704 3.960 0.000 0.000 0.226 83 G HA3 -0.256 3.704 3.960 0.000 0.000 0.226 83 G C -1.174 173.729 174.900 0.005 0.000 1.354 83 G CA -0.159 44.945 45.100 0.006 0.000 0.873 83 G HN 0.065 nan 8.290 nan 0.000 0.562 84 P HA 0.037 nan 4.420 nan 0.000 0.213 84 P C 0.839 178.139 177.300 0.000 0.000 1.170 84 P CA 1.789 64.890 63.100 0.002 0.000 0.898 84 P CB -0.054 31.647 31.700 0.001 0.000 0.787 85 S N 1.955 117.655 115.700 -0.000 0.000 2.426 85 S HA 0.340 4.810 4.470 0.000 0.000 0.236 85 S C -2.167 172.431 174.600 -0.003 0.000 1.368 85 S CA -0.924 57.274 58.200 -0.003 0.000 1.154 85 S CB 0.648 63.847 63.200 -0.003 0.000 1.037 85 S HN 0.232 nan 8.310 nan 0.000 0.481 86 P HA 0.311 nan 4.420 nan 0.000 0.271 86 P C -0.801 176.493 177.300 -0.010 0.000 1.218 86 P CA -0.317 62.780 63.100 -0.005 0.000 0.780 86 P CB 0.818 32.514 31.700 -0.006 0.000 0.901 87 V N 2.247 122.155 119.914 -0.009 0.000 2.628 87 V HA 0.128 4.248 4.120 0.000 0.000 0.306 87 V C 0.557 176.640 176.094 -0.018 0.000 1.045 87 V CA -0.890 61.403 62.300 -0.012 0.000 0.905 87 V CB 1.672 33.490 31.823 -0.007 0.000 0.997 87 V HN 0.473 nan 8.190 nan 0.000 0.436 88 V N 2.232 122.131 119.914 -0.025 0.000 5.578 88 V HA -0.229 3.891 4.120 0.000 0.000 0.275 88 V C 0.488 176.553 176.094 -0.047 0.000 0.642 88 V CA 1.159 63.439 62.300 -0.034 0.000 0.613 88 V CB -1.745 30.065 31.823 -0.023 0.000 0.301 88 V HN 1.075 nan 8.190 nan 0.000 0.782 89 Q N 0.818 120.584 119.800 -0.058 0.000 2.267 89 Q HA 0.618 4.958 4.340 0.000 0.000 0.255 89 Q C -0.218 175.692 176.000 -0.149 0.000 0.923 89 Q CA -0.558 55.197 55.803 -0.079 0.000 0.925 89 Q CB 1.083 29.785 28.738 -0.060 0.000 1.195 89 Q HN 0.751 nan 8.270 nan 0.000 0.417 90 I N 5.198 125.627 120.570 -0.236 0.000 2.359 90 I HA 0.240 4.410 4.170 0.000 0.000 0.294 90 I C -0.113 175.607 176.117 -0.662 0.000 0.987 90 I CA -1.159 59.868 61.300 -0.454 0.000 1.225 90 I CB 1.168 38.817 38.000 -0.584 0.000 1.366 90 I HN 0.592 nan 8.210 nan 0.000 0.466 91 I N 4.246 124.495 120.570 -0.536 0.000 2.441 91 I HA 0.357 4.527 4.170 0.000 0.000 0.287 91 I C -1.082 174.672 176.117 -0.605 0.000 1.049 91 I CA 0.070 61.116 61.300 -0.423 0.000 1.381 91 I CB 0.051 37.921 38.000 -0.217 0.000 1.409 91 I HN 0.283 nan 8.210 nan 0.000 0.523 92 Y N 3.409 123.613 120.300 -0.160 0.000 2.468 92 Y HA 0.579 5.129 4.550 0.000 0.000 0.342 92 Y C 0.885 176.754 175.900 -0.052 0.000 1.021 92 Y CA -0.797 57.180 58.100 -0.205 0.000 1.079 92 Y CB 1.979 40.311 38.460 -0.212 0.000 1.226 92 Y HN 0.832 nan 8.280 nan 0.000 0.460 93 S N 0.276 116.081 115.700 0.176 0.000 2.600 93 S HA 0.050 4.520 4.470 0.000 0.000 0.265 93 S C 1.044 175.769 174.600 0.209 0.000 1.325 93 S CA -0.468 57.829 58.200 0.162 0.000 1.002 93 S CB 1.289 64.585 63.200 0.159 0.000 0.921 93 S HN 0.822 nan 8.310 nan 0.000 0.554 94 E N 1.088 121.381 120.200 0.156 0.000 2.058 94 E HA -0.171 4.179 4.350 0.000 0.000 0.194 94 E C 1.943 178.655 176.600 0.186 0.000 0.997 94 E CA 1.846 58.338 56.400 0.153 0.000 0.801 94 E CB -0.264 29.507 29.700 0.119 0.000 0.746 94 E HN 0.760 nan 8.360 nan 0.000 0.450 95 K N -1.028 119.483 120.400 0.185 0.000 2.032 95 K HA -0.171 4.149 4.320 0.000 0.000 0.209 95 K C 2.160 178.877 176.600 0.195 0.000 1.048 95 K CA 1.509 57.907 56.287 0.184 0.000 0.927 95 K CB -0.383 32.181 32.500 0.107 0.000 0.712 95 K HN 0.175 nan 8.250 nan 0.000 0.441 96 F N 1.148 121.152 119.950 0.091 0.000 2.051 96 F HA -0.223 4.304 4.527 0.000 0.000 0.296 96 F C 2.611 178.452 175.800 0.069 0.000 1.122 96 F CA 1.661 59.714 58.000 0.089 0.000 1.201 96 F CB -0.087 38.988 39.000 0.125 0.000 0.978 96 F HN -0.054 nan 8.300 nan 0.000 0.472 97 R N 0.285 121.028 120.500 0.404 0.000 2.127 97 R HA -0.227 4.114 4.340 0.000 0.000 0.238 97 R C 1.901 178.310 176.300 0.180 0.000 1.134 97 R CA 2.076 58.324 56.100 0.247 0.000 0.975 97 R CB -0.596 29.829 30.300 0.208 0.000 0.865 97 R HN 0.419 nan 8.270 nan 0.000 0.447 98 D N -0.919 119.587 120.400 0.177 0.000 2.097 98 D HA -0.133 4.507 4.640 0.000 0.000 0.195 98 D C 1.754 178.107 176.300 0.088 0.000 0.989 98 D CA 1.446 55.552 54.000 0.176 0.000 0.827 98 D CB 0.119 41.032 40.800 0.189 0.000 0.966 98 D HN 0.062 nan 8.370 nan 0.000 0.456 99 V N -0.203 119.684 119.914 -0.046 0.000 2.287 99 V HA -0.257 3.863 4.120 0.000 0.000 0.248 99 V C 1.946 177.793 176.094 -0.411 0.000 1.053 99 V CA 1.644 63.722 62.300 -0.370 0.000 1.027 99 V CB -0.747 30.819 31.823 -0.430 0.000 0.646 99 V HN 0.334 nan 8.190 nan 0.000 0.447 100 Y N 0.041 120.220 120.300 -0.202 0.000 2.439 100 Y HA -0.111 4.440 4.550 0.000 0.000 0.292 100 Y C 2.345 178.222 175.900 -0.038 0.000 1.130 100 Y CA 1.206 59.238 58.100 -0.113 0.000 1.254 100 Y CB -0.191 38.178 38.460 -0.150 0.000 1.000 100 Y HN 0.307 nan 8.280 nan 0.000 0.554 101 D N -1.384 119.053 120.400 0.062 0.000 2.183 101 D HA -0.163 4.477 4.640 0.000 0.000 0.203 101 D C 1.522 177.711 176.300 -0.185 0.000 0.969 101 D CA 1.354 55.335 54.000 -0.032 0.000 0.842 101 D CB -0.243 40.544 40.800 -0.022 0.000 0.957 101 D HN 0.341 nan 8.370 nan 0.000 0.484 102 Y N -0.746 119.423 120.300 -0.218 0.000 2.420 102 Y HA -0.007 4.543 4.550 0.000 0.000 0.292 102 Y C 1.949 177.677 175.900 -0.287 0.000 1.119 102 Y CA 0.157 58.079 58.100 -0.296 0.000 1.229 102 Y CB -0.270 37.827 38.460 -0.605 0.000 1.026 102 Y HN -0.091 nan 8.280 nan 0.000 0.554 103 F N 1.112 120.872 119.950 -0.318 0.000 2.134 103 F HA -0.184 4.343 4.527 0.000 0.000 0.299 103 F C 2.169 177.822 175.800 -0.244 0.000 1.097 103 F CA 1.543 59.339 58.000 -0.340 0.000 1.264 103 F CB -0.305 38.387 39.000 -0.514 0.000 1.001 103 F HN -0.169 nan 8.300 nan 0.000 0.479 104 R N 0.210 120.559 120.500 -0.251 0.000 2.105 104 R HA -0.139 4.201 4.340 0.000 0.000 0.239 104 R C 2.463 178.573 176.300 -0.316 0.000 1.135 104 R CA 1.220 57.151 56.100 -0.283 0.000 0.967 104 R CB -0.910 29.329 30.300 -0.102 0.000 0.861 104 R HN 0.407 nan 8.270 nan 0.000 0.442 105 A N 0.777 123.442 122.820 -0.258 0.000 1.858 105 A HA -0.123 4.197 4.320 0.000 0.000 0.216 105 A C 2.383 179.855 177.584 -0.186 0.000 1.190 105 A CA 1.477 53.396 52.037 -0.196 0.000 0.617 105 A CB -0.694 18.195 19.000 -0.185 0.000 0.827 105 A HN 0.115 nan 8.150 nan 0.000 0.443 106 V N 0.087 119.886 119.914 -0.193 0.000 2.332 106 V HA -0.257 3.863 4.120 0.000 0.000 0.248 106 V C 2.550 178.395 176.094 -0.414 0.000 1.055 106 V CA 1.886 64.088 62.300 -0.163 0.000 1.038 106 V CB -0.672 31.131 31.823 -0.034 0.000 0.651 106 V HN 0.552 nan 8.190 nan 0.000 0.450 107 L N -0.664 120.096 121.223 -0.772 0.000 2.005 107 L HA -0.246 4.094 4.340 0.000 0.000 0.207 107 L C 2.659 179.278 176.870 -0.419 0.000 1.072 107 L CA 1.989 56.299 54.840 -0.883 0.000 0.744 107 L CB -0.513 40.951 42.059 -0.992 0.000 0.895 107 L HN 0.384 nan 8.230 nan 0.000 0.433 108 Q N -0.073 119.542 119.800 -0.308 0.000 2.248 108 Q HA -0.215 4.125 4.340 0.000 0.000 0.208 108 Q C 1.668 177.602 176.000 -0.109 0.000 0.984 108 Q CA 1.470 57.171 55.803 -0.169 0.000 0.875 108 Q CB 0.172 28.827 28.738 -0.139 0.000 0.910 108 Q HN 0.443 nan 8.270 nan 0.000 0.433 109 R N -0.358 120.077 120.500 -0.108 0.000 2.397 109 R HA 0.047 4.387 4.340 0.000 0.000 0.241 109 R C -0.168 176.128 176.300 -0.006 0.000 0.914 109 R CA 0.352 56.426 56.100 -0.043 0.000 1.071 109 R CB 0.415 30.699 30.300 -0.026 0.000 1.116 109 R HN 0.106 nan 8.270 nan 0.000 0.524 110 D N 3.019 123.407 120.400 -0.019 0.000 2.701 110 D HA -0.206 4.434 4.640 0.000 0.000 0.235 110 D C -0.445 175.960 176.300 0.174 0.000 1.155 110 D CA 0.818 54.885 54.000 0.111 0.000 0.649 110 D CB -0.784 40.079 40.800 0.105 0.000 1.050 110 D HN 0.440 nan 8.370 nan 0.000 0.425 111 E N 0.661 120.965 120.200 0.173 0.000 2.220 111 E HA 0.000 4.350 4.350 0.000 0.000 0.272 111 E C 0.162 176.895 176.600 0.221 0.000 1.099 111 E CA -0.384 56.113 56.400 0.161 0.000 0.907 111 E CB 0.408 30.184 29.700 0.126 0.000 1.022 111 E HN 0.064 nan 8.360 nan 0.000 0.428 112 R N 3.294 123.856 120.500 0.105 0.000 4.680 112 R HA 0.108 4.448 4.340 0.000 0.000 0.222 112 R C -0.159 176.146 176.300 0.009 0.000 1.803 112 R CA -0.129 55.985 56.100 0.024 0.000 1.560 112 R CB -0.639 29.647 30.300 -0.023 0.000 1.412 112 R HN 0.422 nan 8.270 nan 0.000 0.815 113 S N -1.277 114.456 115.700 0.055 0.000 2.722 113 S HA 0.292 4.762 4.470 0.000 0.000 0.292 113 S C 0.952 175.586 174.600 0.057 0.000 1.135 113 S CA -0.824 57.392 58.200 0.027 0.000 1.003 113 S CB 2.356 65.558 63.200 0.005 0.000 1.067 113 S HN 0.150 nan 8.310 nan 0.000 0.546 114 E N 1.010 121.227 120.200 0.029 0.000 2.152 114 E HA -0.121 4.230 4.350 0.000 0.000 0.192 114 E C 2.216 178.913 176.600 0.162 0.000 0.983 114 E CA 0.938 57.381 56.400 0.073 0.000 0.818 114 E CB -0.189 29.524 29.700 0.022 0.000 0.758 114 E HN 0.823 nan 8.360 nan 0.000 0.467 115 R N 0.019 120.579 120.500 0.100 0.000 2.115 115 R HA 0.075 4.415 4.340 0.000 0.000 0.230 115 R C 2.187 178.751 176.300 0.441 0.000 1.111 115 R CA 1.258 57.468 56.100 0.184 0.000 0.976 115 R CB -0.450 29.717 30.300 -0.222 0.000 0.870 115 R HN 0.006 nan 8.270 nan 0.000 0.445 116 A N 1.156 124.197 122.820 0.369 0.000 1.930 116 A HA -0.119 4.202 4.320 0.000 0.000 0.217 116 A C 1.967 179.765 177.584 0.356 0.000 1.175 116 A CA 0.969 53.287 52.037 0.468 0.000 0.627 116 A CB -0.681 18.586 19.000 0.445 0.000 0.815 116 A HN 0.456 nan 8.150 nan 0.000 0.443 117 F N 0.919 120.936 119.950 0.112 0.000 2.126 117 F HA -0.153 4.374 4.527 0.000 0.000 0.299 117 F C 2.090 177.893 175.800 0.005 0.000 1.096 117 F CA 2.110 60.115 58.000 0.008 0.000 1.255 117 F CB -0.177 38.791 39.000 -0.054 0.000 0.997 117 F HN 0.129 nan 8.300 nan 0.000 0.479 118 K N -0.283 120.141 120.400 0.040 0.000 2.148 118 K HA -0.145 4.175 4.320 0.000 0.000 0.204 118 K C 1.946 178.526 176.600 -0.033 0.000 1.050 118 K CA 1.258 57.508 56.287 -0.061 0.000 0.942 118 K CB -0.494 32.083 32.500 0.128 0.000 0.724 118 K HN 0.274 nan 8.250 nan 0.000 0.446 119 L N 1.567 122.847 121.223 0.096 0.000 2.083 119 L HA -0.169 4.171 4.340 0.000 0.000 0.209 119 L C 2.314 179.065 176.870 -0.198 0.000 1.083 119 L CA 2.107 56.923 54.840 -0.039 0.000 0.752 119 L CB -0.969 41.060 42.059 -0.051 0.000 0.899 119 L HN 0.281 nan 8.230 nan 0.000 0.433 120 T N -3.024 111.426 114.554 -0.174 0.000 2.833 120 T HA -0.251 4.099 4.350 0.000 0.000 0.269 120 T C 2.096 176.526 174.700 -0.450 0.000 1.054 120 T CA 1.267 63.180 62.100 -0.312 0.000 1.135 120 T CB -0.594 68.135 68.868 -0.231 0.000 0.869 120 T HN 0.437 nan 8.240 nan 0.000 0.466 121 R N 1.130 121.366 120.500 -0.441 0.000 2.105 121 R HA -0.139 4.201 4.340 0.000 0.000 0.239 121 R C 1.715 177.857 176.300 -0.262 0.000 1.135 121 R CA 1.978 57.850 56.100 -0.380 0.000 0.967 121 R CB -0.384 29.690 30.300 -0.377 0.000 0.861 121 R HN 0.386 nan 8.270 nan 0.000 0.442 122 D N 0.055 120.306 120.400 -0.249 0.000 2.123 122 D HA -0.058 4.582 4.640 0.000 0.000 0.200 122 D C 1.727 177.802 176.300 -0.375 0.000 0.976 122 D CA 1.368 55.230 54.000 -0.229 0.000 0.831 122 D CB -0.250 40.472 40.800 -0.130 0.000 0.974 122 D HN 0.336 nan 8.370 nan 0.000 0.469 123 A N 0.740 123.226 122.820 -0.557 0.000 1.933 123 A HA -0.139 4.181 4.320 0.000 0.000 0.218 123 A C 2.336 179.639 177.584 -0.468 0.000 1.175 123 A CA 0.911 52.471 52.037 -0.795 0.000 0.628 123 A CB -0.698 17.572 19.000 -1.217 0.000 0.814 123 A HN 0.200 nan 8.150 nan 0.000 0.444 124 I N -0.879 119.416 120.570 -0.459 0.000 2.315 124 I HA -0.207 3.963 4.170 0.000 0.000 0.248 124 I C 2.532 178.545 176.117 -0.174 0.000 1.117 124 I CA 1.546 62.618 61.300 -0.380 0.000 1.404 124 I CB -0.250 37.421 38.000 -0.549 0.000 1.071 124 I HN 0.513 nan 8.210 nan 0.000 0.419 125 E N 1.213 121.317 120.200 -0.160 0.000 2.150 125 E HA -0.194 4.157 4.350 0.000 0.000 0.193 125 E C 2.291 178.848 176.600 -0.072 0.000 0.985 125 E CA 0.935 57.283 56.400 -0.087 0.000 0.814 125 E CB 0.109 29.758 29.700 -0.085 0.000 0.752 125 E HN 0.487 nan 8.360 nan 0.000 0.466 126 L N -0.045 121.094 121.223 -0.140 0.000 2.240 126 L HA 0.001 4.341 4.340 0.000 0.000 0.211 126 L C 0.740 177.658 176.870 0.080 0.000 1.106 126 L CA 0.400 55.167 54.840 -0.122 0.000 0.793 126 L CB 0.116 41.820 42.059 -0.592 0.000 0.927 126 L HN 0.070 nan 8.230 nan 0.000 0.446 127 N N -0.815 117.910 118.700 0.042 0.000 2.932 127 N HA 0.196 4.936 4.740 0.000 0.000 0.242 127 N C 0.009 175.567 175.510 0.080 0.000 1.351 127 N CA 0.160 53.275 53.050 0.110 0.000 0.785 127 N CB 1.096 39.668 38.487 0.143 0.000 1.501 127 N HN 0.003 nan 8.380 nan 0.000 0.584 128 A N 1.869 124.768 122.820 0.132 0.000 2.239 128 A HA 0.297 4.617 4.320 0.000 0.000 0.209 128 A C 1.585 179.422 177.584 0.421 0.000 1.171 128 A CA 1.171 53.380 52.037 0.287 0.000 0.768 128 A CB -0.169 18.999 19.000 0.279 0.000 0.790 128 A HN 0.654 nan 8.150 nan 0.000 0.478 129 A N -0.357 122.620 122.820 0.263 0.000 2.275 129 A HA 0.129 4.449 4.320 0.000 0.000 0.212 129 A C 0.866 178.612 177.584 0.270 0.000 1.201 129 A CA -0.210 51.987 52.037 0.267 0.000 0.843 129 A CB -0.301 18.817 19.000 0.196 0.000 0.873 129 A HN 0.372 nan 8.150 nan 0.000 0.492 130 N N 1.000 119.820 118.700 0.200 0.000 2.482 130 N HA 0.097 4.837 4.740 0.000 0.000 0.242 130 N C 0.778 176.383 175.510 0.159 0.000 1.100 130 N CA -0.291 52.787 53.050 0.046 0.000 0.946 130 N CB 0.168 38.617 38.487 -0.064 0.000 1.227 130 N HN 0.514 nan 8.380 nan 0.000 0.508 131 Y N 1.907 122.382 120.300 0.291 0.000 2.256 131 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 131 Y C 1.844 177.965 175.900 0.368 0.000 1.155 131 Y CA 1.027 59.339 58.100 0.354 0.000 1.203 131 Y CB -0.992 37.599 38.460 0.217 0.000 0.980 131 Y HN 0.214 nan 8.280 nan 0.000 0.530 132 T N 0.610 115.135 114.554 -0.047 0.000 2.788 132 T HA -0.160 4.190 4.350 0.000 0.000 0.268 132 T C 2.045 176.958 174.700 0.354 0.000 1.044 132 T CA 1.723 63.950 62.100 0.211 0.000 1.139 132 T CB -0.677 68.232 68.868 0.069 0.000 0.867 132 T HN 0.300 nan 8.240 nan 0.000 0.454 133 V N -0.178 119.824 119.914 0.147 0.000 2.295 133 V HA -0.181 3.939 4.120 0.000 0.000 0.246 133 V C 2.087 178.216 176.094 0.058 0.000 1.049 133 V CA 1.477 63.765 62.300 -0.021 0.000 1.024 133 V CB -0.740 30.769 31.823 -0.524 0.000 0.648 133 V HN 0.608 nan 8.190 nan 0.000 0.447 134 W N -0.582 120.815 121.300 0.162 0.000 2.363 134 W HA -0.171 4.489 4.660 0.000 0.000 0.296 134 W C 2.658 179.363 176.519 0.310 0.000 1.212 134 W CA 1.622 59.057 57.345 0.150 0.000 1.260 134 W CB -0.502 29.038 29.460 0.133 0.000 1.131 134 W HN 0.379 nan 8.180 nan 0.000 0.530 135 H N -0.908 118.470 119.070 0.512 0.000 2.293 135 H HA -0.246 4.310 4.556 0.000 0.000 0.300 135 H C 1.957 177.543 175.328 0.430 0.000 1.082 135 H CA 2.060 58.380 56.048 0.453 0.000 1.308 135 H CB -1.001 29.012 29.762 0.418 0.000 1.375 135 H HN 0.090 nan 8.280 nan 0.000 0.495 136 F N 1.476 121.498 119.950 0.120 0.000 2.126 136 F HA -0.136 4.391 4.527 0.000 0.000 0.299 136 F C 2.822 178.690 175.800 0.113 0.000 1.096 136 F CA 1.926 59.946 58.000 0.033 0.000 1.255 136 F CB -0.477 38.627 39.000 0.172 0.000 0.997 136 F HN 0.135 nan 8.300 nan 0.000 0.479 137 R N 0.184 120.781 120.500 0.162 0.000 2.105 137 R HA -0.157 4.183 4.340 0.000 0.000 0.239 137 R C 2.440 178.880 176.300 0.234 0.000 1.135 137 R CA 1.506 57.681 56.100 0.124 0.000 0.967 137 R CB -0.215 30.136 30.300 0.085 0.000 0.861 137 R HN 0.261 nan 8.270 nan 0.000 0.442 138 R N -0.310 120.382 120.500 0.320 0.000 2.092 138 R HA -0.063 4.277 4.340 0.000 0.000 0.231 138 R C 2.277 178.743 176.300 0.276 0.000 1.119 138 R CA 1.349 57.707 56.100 0.430 0.000 0.970 138 R CB -0.193 30.389 30.300 0.470 0.000 0.864 138 R HN 0.106 nan 8.270 nan 0.000 0.440 139 V N 1.721 121.652 119.914 0.029 0.000 2.287 139 V HA -0.257 3.863 4.120 0.000 0.000 0.248 139 V C 2.335 178.345 176.094 -0.141 0.000 1.053 139 V CA 1.731 63.980 62.300 -0.086 0.000 1.027 139 V CB -0.421 31.271 31.823 -0.219 0.000 0.646 139 V HN 0.293 nan 8.190 nan 0.000 0.447 140 L N -0.897 120.178 121.223 -0.247 0.000 2.046 140 L HA -0.182 4.158 4.340 0.000 0.000 0.208 140 L C 2.446 179.225 176.870 -0.151 0.000 1.077 140 L CA 1.393 56.103 54.840 -0.217 0.000 0.747 140 L CB -0.604 41.354 42.059 -0.168 0.000 0.896 140 L HN 0.299 nan 8.230 nan 0.000 0.432 141 L N -0.586 120.630 121.223 -0.010 0.000 2.081 141 L HA -0.261 4.079 4.340 0.000 0.000 0.212 141 L C 2.868 179.671 176.870 -0.112 0.000 1.080 141 L CA 1.196 56.024 54.840 -0.019 0.000 0.754 141 L CB -0.373 41.859 42.059 0.289 0.000 0.893 141 L HN 0.224 nan 8.230 nan 0.000 0.433 142 R N -0.404 120.022 120.500 -0.123 0.000 2.052 142 R HA -0.041 4.299 4.340 0.000 0.000 0.226 142 R C 2.539 178.730 176.300 -0.182 0.000 1.145 142 R CA 1.469 57.429 56.100 -0.233 0.000 0.952 142 R CB -0.743 29.401 30.300 -0.259 0.000 0.847 142 R HN 0.125 nan 8.270 nan 0.000 0.431 143 S N 0.659 116.270 115.700 -0.148 0.000 2.368 143 S HA -0.137 4.333 4.470 0.000 0.000 0.226 143 S C 1.546 176.060 174.600 -0.143 0.000 1.044 143 S CA 1.518 59.640 58.200 -0.129 0.000 1.062 143 S CB -0.306 62.824 63.200 -0.116 0.000 0.931 143 S HN 0.258 nan 8.310 nan 0.000 0.440 144 L N 1.020 122.132 121.223 -0.184 0.000 2.612 144 L HA 0.166 4.506 4.340 0.000 0.000 0.230 144 L C 0.175 176.925 176.870 -0.201 0.000 1.140 144 L CA 0.044 54.763 54.840 -0.201 0.000 0.896 144 L CB -0.715 41.175 42.059 -0.282 0.000 1.065 144 L HN 0.295 nan 8.230 nan 0.000 0.447 145 Q N 1.096 120.785 119.800 -0.185 0.000 2.431 145 Q HA -0.174 4.166 4.340 0.000 0.000 0.344 145 Q C -0.316 175.584 176.000 -0.167 0.000 1.384 145 Q CA 0.572 56.276 55.803 -0.165 0.000 0.984 145 Q CB -0.865 27.795 28.738 -0.131 0.000 1.204 145 Q HN 0.374 nan 8.270 nan 0.000 0.392 146 K N 0.931 121.207 120.400 -0.208 0.000 2.219 146 K HA 0.113 4.433 4.320 0.000 0.000 0.258 146 K C 0.119 176.657 176.600 -0.103 0.000 1.008 146 K CA -0.518 55.639 56.287 -0.215 0.000 0.928 146 K CB 0.443 32.722 32.500 -0.369 0.000 0.983 146 K HN 0.132 nan 8.250 nan 0.000 0.484 147 D N 2.078 122.434 120.400 -0.074 0.000 2.349 147 D HA -0.004 4.636 4.640 0.000 0.000 0.266 147 D C 0.976 177.290 176.300 0.023 0.000 1.293 147 D CA 0.130 54.116 54.000 -0.023 0.000 0.926 147 D CB 0.269 41.058 40.800 -0.019 0.000 1.090 147 D HN 0.355 nan 8.370 nan 0.000 0.502 148 L N 2.800 124.052 121.223 0.049 0.000 2.201 148 L HA -0.139 4.201 4.340 0.000 0.000 0.212 148 L C 2.135 179.048 176.870 0.071 0.000 1.105 148 L CA 0.580 55.480 54.840 0.100 0.000 0.775 148 L CB -0.253 41.895 42.059 0.148 0.000 0.913 148 L HN 0.444 nan 8.230 nan 0.000 0.440 149 Q N -0.064 119.762 119.800 0.043 0.000 2.224 149 Q HA -0.216 4.124 4.340 0.000 0.000 0.203 149 Q C 2.018 178.036 176.000 0.030 0.000 0.970 149 Q CA 1.252 57.070 55.803 0.025 0.000 0.865 149 Q CB -0.023 28.723 28.738 0.012 0.000 0.922 149 Q HN 0.400 nan 8.270 nan 0.000 0.445 150 E N 0.979 121.205 120.200 0.043 0.000 2.072 150 E HA -0.165 4.185 4.350 0.000 0.000 0.190 150 E C 1.689 178.352 176.600 0.105 0.000 0.982 150 E CA 1.200 57.633 56.400 0.056 0.000 0.803 150 E CB -0.017 29.709 29.700 0.043 0.000 0.755 150 E HN 0.197 nan 8.360 nan 0.000 0.453 151 E N -0.534 119.747 120.200 0.135 0.000 2.153 151 E HA -0.134 4.216 4.350 0.000 0.000 0.194 151 E C 1.784 178.493 176.600 0.182 0.000 0.988 151 E CA 1.174 57.710 56.400 0.228 0.000 0.811 151 E CB -0.150 29.703 29.700 0.254 0.000 0.746 151 E HN 0.230 nan 8.360 nan 0.000 0.466 152 M N 0.576 120.215 119.600 0.064 0.000 2.159 152 M HA -0.114 4.366 4.480 0.000 0.000 0.263 152 M C 1.531 177.792 176.300 -0.064 0.000 1.063 152 M CA 1.167 56.443 55.300 -0.041 0.000 1.110 152 M CB -0.973 31.586 32.600 -0.069 0.000 1.374 152 M HN 0.163 nan 8.290 nan 0.000 0.411 153 N N -0.327 118.376 118.700 0.004 0.000 2.142 153 N HA -0.181 4.559 4.740 0.000 0.000 0.186 153 N C 1.682 177.214 175.510 0.037 0.000 1.023 153 N CA 1.096 54.147 53.050 0.000 0.000 0.852 153 N CB -0.761 37.747 38.487 0.034 0.000 0.998 153 N HN 0.365 nan 8.380 nan 0.000 0.424 154 Y N 1.583 121.872 120.300 -0.018 0.000 2.070 154 Y HA -0.157 4.393 4.550 0.000 0.000 0.280 154 Y C 2.305 178.199 175.900 -0.011 0.000 1.148 154 Y CA 1.195 59.298 58.100 0.005 0.000 1.125 154 Y CB -0.719 37.774 38.460 0.055 0.000 0.975 154 Y HN -0.067 nan 8.280 nan 0.000 0.492 155 I N 0.394 120.903 120.570 -0.102 0.000 2.361 155 I HA -0.273 3.897 4.170 0.000 0.000 0.251 155 I C 2.215 178.107 176.117 -0.374 0.000 1.133 155 I CA 1.198 62.338 61.300 -0.267 0.000 1.413 155 I CB -0.607 37.327 38.000 -0.110 0.000 1.073 155 I HN 0.381 nan 8.210 nan 0.000 0.424 156 I N 0.011 120.369 120.570 -0.352 0.000 2.286 156 I HA -0.283 3.887 4.170 0.000 0.000 0.248 156 I C 2.502 178.513 176.117 -0.177 0.000 1.115 156 I CA 1.265 62.317 61.300 -0.413 0.000 1.392 156 I CB -0.683 37.094 38.000 -0.371 0.000 1.065 156 I HN 0.268 nan 8.210 nan 0.000 0.418 157 A N 1.255 123.976 122.820 -0.165 0.000 1.872 157 A HA -0.131 4.189 4.320 0.000 0.000 0.214 157 A C 2.222 179.711 177.584 -0.159 0.000 1.187 157 A CA 1.025 52.992 52.037 -0.116 0.000 0.614 157 A CB -0.486 18.460 19.000 -0.090 0.000 0.826 157 A HN 0.238 nan 8.150 nan 0.000 0.442 158 I N 0.289 120.696 120.570 -0.273 0.000 2.163 158 I HA -0.270 3.900 4.170 0.000 0.000 0.243 158 I C 2.454 178.439 176.117 -0.220 0.000 1.085 158 I CA 1.561 62.706 61.300 -0.259 0.000 1.347 158 I CB -1.207 36.589 38.000 -0.339 0.000 1.044 158 I HN 0.313 nan 8.210 nan 0.000 0.408 159 I N 0.592 120.988 120.570 -0.290 0.000 2.226 159 I HA -0.279 3.891 4.170 0.000 0.000 0.245 159 I C 2.400 178.413 176.117 -0.173 0.000 1.100 159 I CA 1.291 62.387 61.300 -0.339 0.000 1.374 159 I CB -0.379 37.308 38.000 -0.521 0.000 1.057 159 I HN 0.266 nan 8.210 nan 0.000 0.413 160 E N 0.644 120.795 120.200 -0.081 0.000 2.153 160 E HA -0.232 4.118 4.350 0.000 0.000 0.194 160 E C 1.908 178.480 176.600 -0.047 0.000 0.988 160 E CA 1.157 57.530 56.400 -0.045 0.000 0.811 160 E CB 0.019 29.715 29.700 -0.006 0.000 0.746 160 E HN 0.556 nan 8.360 nan 0.000 0.466 161 E N -0.005 120.159 120.200 -0.059 0.000 2.318 161 E HA -0.039 4.311 4.350 0.000 0.000 0.193 161 E C 0.317 176.897 176.600 -0.033 0.000 0.998 161 E CA 0.458 56.834 56.400 -0.039 0.000 0.859 161 E CB 0.332 30.007 29.700 -0.041 0.000 0.812 161 E HN 0.183 nan 8.360 nan 0.000 0.492 162 Q N 0.413 120.179 119.800 -0.057 0.000 3.180 162 Q HA 0.121 4.461 4.340 0.000 0.000 0.317 162 Q C -2.189 173.778 176.000 -0.056 0.000 0.824 162 Q CA -1.106 54.672 55.803 -0.041 0.000 0.926 162 Q CB 1.274 29.990 28.738 -0.036 0.000 1.487 162 Q HN 0.068 nan 8.270 nan 0.000 0.389 163 P HA -0.142 nan 4.420 nan 0.000 0.231 163 P C 0.439 177.856 177.300 0.195 0.000 1.158 163 P CA 0.870 64.045 63.100 0.125 0.000 0.763 163 P CB 0.433 32.210 31.700 0.128 0.000 0.805 164 K N -0.590 119.830 120.400 0.032 0.000 2.372 164 K HA 0.114 4.434 4.320 0.000 0.000 0.200 164 K C 0.661 177.105 176.600 -0.260 0.000 1.022 164 K CA -0.259 55.992 56.287 -0.060 0.000 1.125 164 K CB -0.145 32.399 32.500 0.073 0.000 0.855 164 K HN 0.125 nan 8.250 nan 0.000 0.524 165 N N 0.646 119.230 118.700 -0.193 0.000 2.458 165 N HA 0.008 4.748 4.740 0.000 0.000 0.270 165 N C 0.569 175.985 175.510 -0.157 0.000 1.102 165 N CA 0.134 53.121 53.050 -0.105 0.000 0.967 165 N CB 0.530 38.993 38.487 -0.041 0.000 1.078 165 N HN -0.053 nan 8.380 nan 0.000 0.471 166 Y N 2.606 122.900 120.300 -0.010 0.000 2.200 166 Y HA -0.174 4.377 4.550 0.000 0.000 0.290 166 Y C 2.102 178.029 175.900 0.046 0.000 1.137 166 Y CA 1.334 59.480 58.100 0.077 0.000 1.163 166 Y CB 0.153 38.686 38.460 0.122 0.000 0.988 166 Y HN 0.577 nan 8.280 nan 0.000 0.518 167 Q N -0.310 119.568 119.800 0.131 0.000 2.124 167 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 167 Q C 2.525 178.265 176.000 -0.433 0.000 0.977 167 Q CA 1.948 57.705 55.803 -0.077 0.000 0.850 167 Q CB -0.847 27.850 28.738 -0.069 0.000 0.901 167 Q HN 0.553 nan 8.270 nan 0.000 0.429 168 V N -3.423 116.195 119.914 -0.494 0.000 2.427 168 V HA -0.147 3.973 4.120 0.000 0.000 0.248 168 V C 1.565 177.359 176.094 -0.498 0.000 1.051 168 V CA 1.316 63.189 62.300 -0.711 0.000 1.048 168 V CB -0.968 30.492 31.823 -0.604 0.000 0.666 168 V HN 0.345 nan 8.190 nan 0.000 0.456 169 W N 0.266 121.396 121.300 -0.283 0.000 2.436 169 W HA 0.041 4.701 4.660 0.000 0.000 0.284 169 W C 2.655 179.076 176.519 -0.164 0.000 1.225 169 W CA 1.431 58.639 57.345 -0.229 0.000 1.271 169 W CB -0.466 28.901 29.460 -0.154 0.000 1.114 169 W HN 0.448 nan 8.180 nan 0.000 0.559 170 H N -1.540 117.543 119.070 0.022 0.000 2.357 170 H HA -0.205 4.351 4.556 0.000 0.000 0.301 170 H C 2.100 177.352 175.328 -0.126 0.000 1.082 170 H CA 2.452 58.479 56.048 -0.036 0.000 1.342 170 H CB -0.527 29.234 29.762 -0.002 0.000 1.389 170 H HN 0.146 nan 8.280 nan 0.000 0.511 171 H N 0.352 119.191 119.070 -0.385 0.000 2.319 171 H HA -0.088 4.468 4.556 0.000 0.000 0.299 171 H C 2.622 177.697 175.328 -0.422 0.000 1.092 171 H CA 2.110 57.890 56.048 -0.446 0.000 1.302 171 H CB -0.115 29.317 29.762 -0.550 0.000 1.373 171 H HN 0.260 nan 8.280 nan 0.000 0.497 172 R N 0.266 120.554 120.500 -0.355 0.000 2.081 172 R HA -0.154 4.186 4.340 0.000 0.000 0.235 172 R C 2.560 178.699 176.300 -0.268 0.000 1.131 172 R CA 1.695 57.582 56.100 -0.356 0.000 0.960 172 R CB -0.197 29.851 30.300 -0.420 0.000 0.856 172 R HN 0.332 nan 8.270 nan 0.000 0.436 173 R N 0.084 120.439 120.500 -0.241 0.000 2.096 173 R HA -0.092 4.248 4.340 0.000 0.000 0.235 173 R C 2.021 178.060 176.300 -0.435 0.000 1.127 173 R CA 1.531 57.441 56.100 -0.317 0.000 0.968 173 R CB -0.133 29.854 30.300 -0.522 0.000 0.861 173 R HN 0.129 nan 8.270 nan 0.000 0.440 174 V N 1.419 120.971 119.914 -0.604 0.000 2.343 174 V HA -0.246 3.874 4.120 0.000 0.000 0.247 174 V C 2.386 177.974 176.094 -0.842 0.000 1.051 174 V CA 1.631 63.486 62.300 -0.742 0.000 1.036 174 V CB -0.380 30.888 31.823 -0.924 0.000 0.654 174 V HN 0.346 nan 8.190 nan 0.000 0.451 175 L N -0.478 120.317 121.223 -0.714 0.000 2.017 175 L HA -0.162 4.178 4.340 0.000 0.000 0.208 175 L C 2.502 179.311 176.870 -0.102 0.000 1.073 175 L CA 1.308 55.884 54.840 -0.439 0.000 0.745 175 L CB -0.697 41.159 42.059 -0.337 0.000 0.894 175 L HN 0.202 nan 8.230 nan 0.000 0.432 176 V N -0.172 119.728 119.914 -0.024 0.000 2.407 176 V HA -0.281 3.839 4.120 0.000 0.000 0.248 176 V C 2.354 178.642 176.094 0.323 0.000 1.055 176 V CA 1.758 64.155 62.300 0.162 0.000 1.049 176 V CB -0.481 31.529 31.823 0.312 0.000 0.662 176 V HN 0.451 nan 8.190 nan 0.000 0.455 177 E N -1.078 119.311 120.200 0.315 0.000 2.047 177 E HA -0.220 4.130 4.350 0.000 0.000 0.191 177 E C 2.123 178.948 176.600 0.376 0.000 0.987 177 E CA 1.556 58.188 56.400 0.388 0.000 0.799 177 E CB -0.170 29.686 29.700 0.260 0.000 0.752 177 E HN 0.644 nan 8.360 nan 0.000 0.449 178 W N 0.789 122.160 121.300 0.118 0.000 2.335 178 W HA -0.115 4.545 4.660 0.000 0.000 0.311 178 W C 1.979 178.543 176.519 0.075 0.000 1.213 178 W CA 0.792 58.180 57.345 0.073 0.000 1.274 178 W CB -0.907 28.570 29.460 0.028 0.000 1.148 178 W HN 0.113 nan 8.180 nan 0.000 0.498 179 L N 0.298 121.711 121.223 0.317 0.000 2.395 179 L HA -0.062 4.278 4.340 0.000 0.000 0.218 179 L C 1.126 178.102 176.870 0.177 0.000 1.130 179 L CA 0.827 55.782 54.840 0.192 0.000 0.826 179 L CB -0.760 41.372 42.059 0.123 0.000 0.941 179 L HN 0.011 nan 8.230 nan 0.000 0.451 180 K N 0.170 120.726 120.400 0.260 0.000 3.016 180 K HA -0.236 4.084 4.320 0.000 0.000 0.262 180 K C -0.217 176.506 176.600 0.205 0.000 1.043 180 K CA 0.825 57.320 56.287 0.346 0.000 0.761 180 K CB -1.591 31.058 32.500 0.249 0.000 1.230 180 K HN 0.253 nan 8.250 nan 0.000 0.485 181 D N 0.102 120.514 120.400 0.019 0.000 2.469 181 D HA 0.199 4.839 4.640 0.000 0.000 0.251 181 D C -1.945 174.147 176.300 -0.345 0.000 1.173 181 D CA -2.213 51.707 54.000 -0.133 0.000 0.882 181 D CB 1.359 42.130 40.800 -0.047 0.000 1.129 181 D HN -0.073 nan 8.370 nan 0.000 0.549 182 P HA 0.067 nan 4.420 nan 0.000 0.274 182 P C 0.900 178.010 177.300 -0.316 0.000 1.352 182 P CA -0.028 62.689 63.100 -0.639 0.000 0.947 182 P CB 0.352 31.309 31.700 -1.237 0.000 1.437 183 S N 0.260 115.830 115.700 -0.216 0.000 2.420 183 S HA -0.231 4.239 4.470 0.000 0.000 0.237 183 S C 1.927 176.473 174.600 -0.091 0.000 1.023 183 S CA 1.173 59.295 58.200 -0.128 0.000 0.991 183 S CB -0.958 62.189 63.200 -0.089 0.000 0.792 183 S HN 0.243 nan 8.310 nan 0.000 0.488 184 Q N -0.011 119.738 119.800 -0.084 0.000 2.339 184 Q HA 0.053 4.393 4.340 0.000 0.000 0.205 184 Q C 1.991 178.000 176.000 0.014 0.000 0.925 184 Q CA 0.530 56.309 55.803 -0.041 0.000 0.898 184 Q CB 0.000 28.702 28.738 -0.060 0.000 1.013 184 Q HN 0.485 nan 8.270 nan 0.000 0.504 185 E N 1.417 121.620 120.200 0.005 0.000 2.035 185 E HA -0.220 4.130 4.350 0.000 0.000 0.204 185 E C 2.061 178.721 176.600 0.099 0.000 1.025 185 E CA 1.178 57.646 56.400 0.113 0.000 0.835 185 E CB -0.573 29.165 29.700 0.062 0.000 0.764 185 E HN 0.340 nan 8.360 nan 0.000 0.457 186 L N 0.664 121.867 121.223 -0.033 0.000 2.081 186 L HA -0.217 4.123 4.340 0.000 0.000 0.212 186 L C 2.663 179.455 176.870 -0.130 0.000 1.080 186 L CA 1.620 56.388 54.840 -0.120 0.000 0.754 186 L CB -0.464 41.490 42.059 -0.176 0.000 0.893 186 L HN 0.246 nan 8.230 nan 0.000 0.433 187 E N 0.051 120.218 120.200 -0.055 0.000 2.072 187 E HA -0.238 4.112 4.350 0.000 0.000 0.190 187 E C 2.180 178.783 176.600 0.005 0.000 0.982 187 E CA 0.904 57.281 56.400 -0.039 0.000 0.803 187 E CB -0.072 29.624 29.700 -0.007 0.000 0.755 187 E HN 0.367 nan 8.360 nan 0.000 0.453 188 F N 1.606 121.517 119.950 -0.065 0.000 2.102 188 F HA -0.152 4.375 4.527 0.000 0.000 0.298 188 F C 1.921 177.699 175.800 -0.036 0.000 1.105 188 F CA 1.489 59.457 58.000 -0.053 0.000 1.239 188 F CB -0.298 38.669 39.000 -0.055 0.000 0.991 188 F HN -0.012 nan 8.300 nan 0.000 0.474 189 I N 0.467 120.919 120.570 -0.197 0.000 2.286 189 I HA -0.293 3.877 4.170 0.000 0.000 0.248 189 I C 2.668 178.593 176.117 -0.319 0.000 1.115 189 I CA 1.201 62.333 61.300 -0.281 0.000 1.392 189 I CB -0.953 36.994 38.000 -0.089 0.000 1.065 189 I HN 0.271 nan 8.210 nan 0.000 0.418 190 A N 0.352 123.020 122.820 -0.255 0.000 1.972 190 A HA -0.215 4.105 4.320 0.000 0.000 0.219 190 A C 1.901 179.411 177.584 -0.123 0.000 1.169 190 A CA 1.862 53.802 52.037 -0.163 0.000 0.635 190 A CB -0.459 18.453 19.000 -0.147 0.000 0.810 190 A HN 0.350 nan 8.150 nan 0.000 0.446 191 D N 0.018 120.310 120.400 -0.180 0.000 2.123 191 D HA -0.085 4.555 4.640 0.000 0.000 0.200 191 D C 1.893 178.078 176.300 -0.192 0.000 0.976 191 D CA 0.811 54.719 54.000 -0.154 0.000 0.831 191 D CB -0.211 40.504 40.800 -0.142 0.000 0.974 191 D HN 0.334 nan 8.370 nan 0.000 0.469 192 I N 0.941 121.318 120.570 -0.322 0.000 2.202 192 I HA -0.162 4.008 4.170 0.000 0.000 0.242 192 I C 2.427 178.452 176.117 -0.153 0.000 1.091 192 I CA 0.695 61.845 61.300 -0.249 0.000 1.368 192 I CB -0.912 36.916 38.000 -0.287 0.000 1.058 192 I HN 0.046 nan 8.210 nan 0.000 0.410 193 L N 0.494 121.600 121.223 -0.194 0.000 2.450 193 L HA -0.169 4.171 4.340 0.000 0.000 0.224 193 L C 2.087 178.925 176.870 -0.053 0.000 1.149 193 L CA 0.678 55.422 54.840 -0.160 0.000 0.816 193 L CB -0.582 41.317 42.059 -0.266 0.000 0.932 193 L HN 0.356 nan 8.230 nan 0.000 0.449 194 N N -0.113 118.557 118.700 -0.051 0.000 2.446 194 N HA -0.097 4.643 4.740 0.000 0.000 0.179 194 N C 1.548 177.052 175.510 -0.010 0.000 1.054 194 N CA 0.742 53.782 53.050 -0.016 0.000 0.905 194 N CB 0.341 38.818 38.487 -0.016 0.000 0.973 194 N HN 0.534 nan 8.380 nan 0.000 0.448 195 Q N -0.944 118.844 119.800 -0.021 0.000 2.391 195 Q HA 0.071 4.411 4.340 0.000 0.000 0.211 195 Q C -0.509 175.499 176.000 0.013 0.000 0.908 195 Q CA 0.428 56.228 55.803 -0.006 0.000 0.920 195 Q CB 0.834 29.562 28.738 -0.015 0.000 1.056 195 Q HN 0.040 nan 8.270 nan 0.000 0.523 196 D N -0.709 119.699 120.400 0.014 0.000 2.351 196 D HA 0.235 4.875 4.640 0.000 0.000 0.235 196 D C -0.291 176.045 176.300 0.060 0.000 1.331 196 D CA -0.191 53.836 54.000 0.044 0.000 0.959 196 D CB 0.807 41.637 40.800 0.051 0.000 1.432 196 D HN 0.036 nan 8.370 nan 0.000 0.544 197 A N 3.220 126.097 122.820 0.096 0.000 2.225 197 A HA -0.086 4.234 4.320 0.000 0.000 0.215 197 A C 1.393 179.198 177.584 0.368 0.000 1.164 197 A CA 0.968 53.114 52.037 0.182 0.000 0.710 197 A CB -0.001 19.098 19.000 0.165 0.000 0.780 197 A HN 0.443 nan 8.150 nan 0.000 0.473 198 K N -0.207 120.355 120.400 0.272 0.000 2.438 198 K HA 0.084 4.404 4.320 0.000 0.000 0.205 198 K C 0.054 176.829 176.600 0.292 0.000 1.033 198 K CA -0.421 56.057 56.287 0.319 0.000 1.089 198 K CB 0.237 32.846 32.500 0.183 0.000 0.857 198 K HN 0.297 nan 8.250 nan 0.000 0.522 199 N N 1.483 120.302 118.700 0.198 0.000 2.417 199 N HA -0.121 4.619 4.740 0.000 0.000 0.272 199 N C 0.496 176.076 175.510 0.118 0.000 1.304 199 N CA 0.477 53.599 53.050 0.118 0.000 0.906 199 N CB 0.245 38.753 38.487 0.034 0.000 1.135 199 N HN 0.184 nan 8.380 nan 0.000 0.483 200 Y N 4.757 125.032 120.300 -0.042 0.000 2.165 200 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 200 Y C 2.133 177.849 175.900 -0.307 0.000 1.155 200 Y CA 1.723 59.748 58.100 -0.126 0.000 1.164 200 Y CB 0.018 38.332 38.460 -0.242 0.000 0.978 200 Y HN 0.711 nan 8.280 nan 0.000 0.513 201 H N -1.198 117.702 119.070 -0.283 0.000 2.319 201 H HA -0.170 4.386 4.556 0.000 0.000 0.299 201 H C 2.342 176.989 175.328 -1.135 0.000 1.092 201 H CA 1.310 56.871 56.048 -0.812 0.000 1.302 201 H CB -0.728 28.211 29.762 -1.372 0.000 1.373 201 H HN 0.484 nan 8.280 nan 0.000 0.497 202 A N 0.925 123.216 122.820 -0.882 0.000 1.877 202 A HA -0.181 4.139 4.320 0.000 0.000 0.216 202 A C 2.313 179.615 177.584 -0.471 0.000 1.186 202 A CA 1.420 52.998 52.037 -0.765 0.000 0.620 202 A CB -1.235 17.478 19.000 -0.478 0.000 0.822 202 A HN 0.451 nan 8.150 nan 0.000 0.443 203 W N -0.338 120.782 121.300 -0.300 0.000 2.363 203 W HA -0.130 4.530 4.660 0.000 0.000 0.296 203 W C 2.647 178.984 176.519 -0.303 0.000 1.212 203 W CA 1.412 58.593 57.345 -0.274 0.000 1.260 203 W CB -0.140 29.117 29.460 -0.339 0.000 1.131 203 W HN 0.542 nan 8.180 nan 0.000 0.530 204 Q N -0.434 119.278 119.800 -0.147 0.000 2.046 204 Q HA -0.287 4.053 4.340 0.000 0.000 0.200 204 Q C 2.102 178.117 176.000 0.024 0.000 0.975 204 Q CA 2.040 57.778 55.803 -0.109 0.000 0.836 204 Q CB -0.425 28.253 28.738 -0.100 0.000 0.896 204 Q HN 0.376 nan 8.270 nan 0.000 0.428 205 H N 0.112 119.126 119.070 -0.093 0.000 2.353 205 H HA -0.061 4.495 4.556 0.000 0.000 0.300 205 H C 2.099 177.545 175.328 0.197 0.000 1.090 205 H CA 2.022 58.142 56.048 0.121 0.000 1.327 205 H CB 0.089 29.948 29.762 0.161 0.000 1.383 205 H HN 0.147 nan 8.280 nan 0.000 0.508 206 R N 0.037 120.584 120.500 0.079 0.000 2.091 206 R HA -0.152 4.188 4.340 0.000 0.000 0.238 206 R C 2.316 178.603 176.300 -0.022 0.000 1.136 206 R CA 1.922 58.023 56.100 0.003 0.000 0.959 206 R CB -0.033 30.234 30.300 -0.055 0.000 0.856 206 R HN 0.514 nan 8.270 nan 0.000 0.437 207 Q N -1.145 118.619 119.800 -0.059 0.000 2.119 207 Q HA -0.211 4.129 4.340 0.000 0.000 0.201 207 Q C 1.651 177.667 176.000 0.026 0.000 0.972 207 Q CA 1.532 57.231 55.803 -0.173 0.000 0.847 207 Q CB -0.175 28.215 28.738 -0.580 0.000 0.903 207 Q HN 0.463 nan 8.270 nan 0.000 0.433 208 W N 0.606 121.851 121.300 -0.092 0.000 2.354 208 W HA -0.206 4.454 4.660 0.000 0.000 0.315 208 W C 1.802 178.298 176.519 -0.039 0.000 1.206 208 W CA 1.320 58.637 57.345 -0.047 0.000 1.290 208 W CB -0.491 28.926 29.460 -0.071 0.000 1.152 208 W HN -0.184 nan 8.180 nan 0.000 0.489 209 V N 1.605 121.362 119.914 -0.261 0.000 2.255 209 V HA -0.364 3.756 4.120 0.000 0.000 0.247 209 V C 2.342 178.241 176.094 -0.324 0.000 1.051 209 V CA 2.407 64.453 62.300 -0.422 0.000 1.018 209 V CB -1.089 30.604 31.823 -0.218 0.000 0.641 209 V HN 0.249 nan 8.190 nan 0.000 0.445 210 I N -0.505 119.880 120.570 -0.308 0.000 2.194 210 I HA -0.361 3.809 4.170 0.000 0.000 0.246 210 I C 2.650 178.340 176.117 -0.711 0.000 1.093 210 I CA 2.106 63.096 61.300 -0.517 0.000 1.355 210 I CB -0.313 37.362 38.000 -0.541 0.000 1.046 210 I HN 0.388 nan 8.210 nan 0.000 0.413 211 Q N 0.617 120.153 119.800 -0.441 0.000 2.049 211 Q HA -0.256 4.084 4.340 0.000 0.000 0.198 211 Q C 2.089 177.958 176.000 -0.219 0.000 0.971 211 Q CA 1.581 57.273 55.803 -0.184 0.000 0.833 211 Q CB 0.027 28.830 28.738 0.109 0.000 0.896 211 Q HN 0.254 nan 8.270 nan 0.000 0.434 212 E N -0.465 119.464 120.200 -0.452 0.000 2.110 212 E HA -0.149 4.201 4.350 0.000 0.000 0.193 212 E C 0.385 176.531 176.600 -0.756 0.000 0.988 212 E CA 1.285 57.280 56.400 -0.674 0.000 0.804 212 E CB -0.006 28.973 29.700 -1.203 0.000 0.745 212 E HN 0.431 nan 8.360 nan 0.000 0.458 213 F N -0.063 119.665 119.950 -0.370 0.000 2.668 213 F HA 0.390 4.917 4.527 0.000 0.000 0.301 213 F C -0.119 175.566 175.800 -0.191 0.000 1.106 213 F CA -0.349 57.504 58.000 -0.244 0.000 1.289 213 F CB 0.193 39.041 39.000 -0.253 0.000 1.006 213 F HN -0.227 nan 8.300 nan 0.000 0.535 214 R N 1.259 121.703 120.500 -0.093 0.000 3.127 214 R HA -0.189 4.151 4.340 0.000 0.000 0.247 214 R C -0.718 175.512 176.300 -0.117 0.000 0.896 214 R CA 0.259 56.337 56.100 -0.037 0.000 0.624 214 R CB -2.178 28.212 30.300 0.150 0.000 1.154 214 R HN 0.379 nan 8.270 nan 0.000 0.474 215 L N -0.043 120.944 121.223 -0.393 0.000 3.047 215 L HA 0.187 4.527 4.340 0.000 0.000 0.242 215 L C 0.911 177.622 176.870 -0.266 0.000 1.315 215 L CA -0.368 54.327 54.840 -0.241 0.000 1.042 215 L CB -0.077 41.856 42.059 -0.209 0.000 1.420 215 L HN 0.373 nan 8.230 nan 0.000 0.517 216 W N -0.676 120.610 121.300 -0.024 0.000 2.658 216 W HA -0.017 4.643 4.660 0.000 0.000 0.263 216 W C 1.775 178.275 176.519 -0.031 0.000 1.274 216 W CA -0.145 57.178 57.345 -0.038 0.000 1.343 216 W CB -0.097 29.314 29.460 -0.082 0.000 1.106 216 W HN 0.312 nan 8.180 nan 0.000 0.615 217 D N 0.635 121.140 120.400 0.175 0.000 2.200 217 D HA -0.247 4.393 4.640 0.000 0.000 0.192 217 D C 0.886 177.228 176.300 0.069 0.000 1.008 217 D CA 1.748 55.806 54.000 0.095 0.000 0.872 217 D CB -0.606 40.228 40.800 0.056 0.000 0.923 217 D HN 0.371 nan 8.370 nan 0.000 0.447 218 N N -1.075 117.660 118.700 0.059 0.000 2.177 218 N HA 0.048 4.788 4.740 0.000 0.000 0.218 218 N C 0.974 176.541 175.510 0.095 0.000 1.182 218 N CA -0.136 52.948 53.050 0.057 0.000 0.882 218 N CB 0.804 39.309 38.487 0.031 0.000 1.052 218 N HN -0.059 nan 8.380 nan 0.000 0.519 219 E N 1.185 121.456 120.200 0.119 0.000 2.072 219 E HA -0.070 4.280 4.350 0.000 0.000 0.191 219 E C 1.591 178.307 176.600 0.193 0.000 0.985 219 E CA 0.744 57.257 56.400 0.188 0.000 0.801 219 E CB -0.066 29.764 29.700 0.217 0.000 0.750 219 E HN 0.223 nan 8.360 nan 0.000 0.452 220 L N 0.938 122.230 121.223 0.116 0.000 2.191 220 L HA -0.146 4.194 4.340 0.000 0.000 0.212 220 L C 2.257 179.128 176.870 0.002 0.000 1.103 220 L CA 1.991 56.850 54.840 0.032 0.000 0.769 220 L CB -0.555 41.489 42.059 -0.025 0.000 0.908 220 L HN 0.306 nan 8.230 nan 0.000 0.438 221 Q N -2.164 117.664 119.800 0.046 0.000 2.137 221 Q HA -0.251 4.089 4.340 0.000 0.000 0.198 221 Q C 2.218 178.261 176.000 0.073 0.000 0.960 221 Q CA 1.355 57.179 55.803 0.036 0.000 0.847 221 Q CB -0.434 28.333 28.738 0.048 0.000 0.915 221 Q HN 0.583 nan 8.270 nan 0.000 0.448 222 Y N 0.599 120.904 120.300 0.007 0.000 2.181 222 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 222 Y C 1.940 177.858 175.900 0.029 0.000 1.146 222 Y CA 1.428 59.543 58.100 0.025 0.000 1.164 222 Y CB -0.300 38.188 38.460 0.047 0.000 0.982 222 Y HN -0.021 nan 8.280 nan 0.000 0.515 223 V N 0.509 120.417 119.914 -0.011 0.000 2.295 223 V HA -0.294 3.826 4.120 0.000 0.000 0.246 223 V C 2.067 178.032 176.094 -0.215 0.000 1.049 223 V CA 2.270 64.488 62.300 -0.137 0.000 1.024 223 V CB -0.650 31.120 31.823 -0.089 0.000 0.648 223 V HN 0.363 nan 8.190 nan 0.000 0.447 224 D N -0.647 119.656 120.400 -0.163 0.000 2.149 224 D HA -0.209 4.431 4.640 0.000 0.000 0.198 224 D C 2.159 178.395 176.300 -0.107 0.000 0.990 224 D CA 1.341 55.261 54.000 -0.132 0.000 0.839 224 D CB -0.215 40.525 40.800 -0.100 0.000 0.948 224 D HN 0.516 nan 8.370 nan 0.000 0.460 225 Q N 0.248 119.973 119.800 -0.124 0.000 2.079 225 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 225 Q C 2.362 178.267 176.000 -0.159 0.000 0.974 225 Q CA 0.708 56.441 55.803 -0.117 0.000 0.840 225 Q CB -0.078 28.598 28.738 -0.103 0.000 0.898 225 Q HN 0.305 nan 8.270 nan 0.000 0.430 226 L N 0.512 121.580 121.223 -0.260 0.000 2.141 226 L HA -0.135 4.205 4.340 0.000 0.000 0.209 226 L C 2.398 179.174 176.870 -0.156 0.000 1.094 226 L CA 0.512 55.220 54.840 -0.220 0.000 0.763 226 L CB -0.238 41.656 42.059 -0.274 0.000 0.908 226 L HN 0.286 nan 8.230 nan 0.000 0.437 227 L N -0.682 120.422 121.223 -0.198 0.000 2.362 227 L HA -0.177 4.163 4.340 0.000 0.000 0.219 227 L C 2.697 179.510 176.870 -0.094 0.000 1.134 227 L CA 0.704 55.425 54.840 -0.199 0.000 0.807 227 L CB -0.346 41.514 42.059 -0.331 0.000 0.927 227 L HN 0.076 nan 8.230 nan 0.000 0.447 228 K N -0.531 119.825 120.400 -0.073 0.000 2.186 228 K HA -0.063 4.257 4.320 0.000 0.000 0.202 228 K C 1.823 178.408 176.600 -0.025 0.000 1.052 228 K CA 0.770 57.034 56.287 -0.037 0.000 0.965 228 K CB -0.110 32.373 32.500 -0.029 0.000 0.746 228 K HN 0.481 nan 8.250 nan 0.000 0.457 229 E N 0.042 120.220 120.200 -0.035 0.000 2.152 229 E HA -0.096 4.254 4.350 0.000 0.000 0.192 229 E C 0.128 176.729 176.600 0.002 0.000 0.983 229 E CA 1.121 57.511 56.400 -0.017 0.000 0.818 229 E CB 0.216 29.900 29.700 -0.025 0.000 0.758 229 E HN 0.227 nan 8.360 nan 0.000 0.467 230 D N -0.678 119.722 120.400 0.001 0.000 2.362 230 D HA -0.027 4.613 4.640 0.000 0.000 0.232 230 D C -0.074 176.255 176.300 0.050 0.000 1.329 230 D CA -0.169 53.851 54.000 0.032 0.000 0.944 230 D CB 0.946 41.771 40.800 0.042 0.000 1.471 230 D HN -0.120 nan 8.370 nan 0.000 0.533 231 V N 4.368 124.328 119.914 0.077 0.000 3.186 231 V HA -0.017 4.103 4.120 0.000 0.000 0.270 231 V C 1.718 177.992 176.094 0.301 0.000 1.149 231 V CA 1.487 63.887 62.300 0.166 0.000 1.160 231 V CB -0.334 31.581 31.823 0.153 0.000 0.758 231 V HN 0.439 nan 8.190 nan 0.000 0.516 232 R N 0.254 120.865 120.500 0.184 0.000 2.317 232 R HA 0.110 4.450 4.340 0.000 0.000 0.208 232 R C 0.748 177.144 176.300 0.160 0.000 0.914 232 R CA -0.156 56.041 56.100 0.161 0.000 1.060 232 R CB -0.139 30.227 30.300 0.109 0.000 1.015 232 R HN 0.393 nan 8.270 nan 0.000 0.498 233 N N 1.729 120.524 118.700 0.158 0.000 2.400 233 N HA -0.075 4.665 4.740 0.000 0.000 0.267 233 N C 0.465 176.062 175.510 0.144 0.000 1.208 233 N CA 0.281 53.397 53.050 0.109 0.000 0.951 233 N CB 0.586 39.109 38.487 0.059 0.000 1.227 233 N HN 0.030 nan 8.380 nan 0.000 0.488 234 N N 1.988 120.749 118.700 0.102 0.000 2.272 234 N HA -0.108 4.632 4.740 0.000 0.000 0.185 234 N C 1.077 176.567 175.510 -0.034 0.000 1.014 234 N CA 1.297 54.397 53.050 0.082 0.000 0.870 234 N CB 0.242 38.742 38.487 0.021 0.000 0.975 234 N HN 0.390 nan 8.380 nan 0.000 0.433 235 S N -1.047 114.539 115.700 -0.190 0.000 2.383 235 S HA -0.053 4.417 4.470 0.000 0.000 0.227 235 S C 1.931 176.047 174.600 -0.806 0.000 1.026 235 S CA 0.924 58.779 58.200 -0.575 0.000 0.981 235 S CB -0.151 62.569 63.200 -0.800 0.000 0.818 235 S HN 0.189 nan 8.310 nan 0.000 0.472 236 V N -0.208 119.382 119.914 -0.540 0.000 2.453 236 V HA -0.110 4.010 4.120 0.000 0.000 0.247 236 V C 1.821 177.683 176.094 -0.386 0.000 1.048 236 V CA 1.181 63.173 62.300 -0.513 0.000 1.049 236 V CB -0.792 30.830 31.823 -0.334 0.000 0.672 236 V HN 0.561 nan 8.190 nan 0.000 0.457 237 W N 0.661 121.817 121.300 -0.240 0.000 2.363 237 W HA -0.140 4.520 4.660 0.000 0.000 0.296 237 W C 2.494 178.942 176.519 -0.119 0.000 1.212 237 W CA 1.668 58.888 57.345 -0.209 0.000 1.260 237 W CB -0.516 28.848 29.460 -0.161 0.000 1.131 237 W HN 0.305 nan 8.180 nan 0.000 0.530 238 N N 0.144 118.877 118.700 0.054 0.000 2.142 238 N HA -0.243 4.497 4.740 0.000 0.000 0.186 238 N C 1.739 177.300 175.510 0.085 0.000 1.023 238 N CA 1.680 54.763 53.050 0.055 0.000 0.852 238 N CB -0.304 38.125 38.487 -0.097 0.000 0.998 238 N HN 0.012 nan 8.380 nan 0.000 0.424 239 Q N 0.763 120.500 119.800 -0.106 0.000 2.084 239 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 239 Q C 2.085 178.215 176.000 0.217 0.000 0.978 239 Q CA 1.376 57.208 55.803 0.048 0.000 0.844 239 Q CB -0.239 28.441 28.738 -0.097 0.000 0.898 239 Q HN 0.326 nan 8.270 nan 0.000 0.426 240 R N -0.935 119.602 120.500 0.061 0.000 2.083 240 R HA -0.217 4.123 4.340 0.000 0.000 0.237 240 R C 2.347 178.805 176.300 0.264 0.000 1.137 240 R CA 1.747 57.873 56.100 0.043 0.000 0.951 240 R CB -0.527 29.633 30.300 -0.232 0.000 0.851 240 R HN 0.514 nan 8.270 nan 0.000 0.434 241 H N -0.393 118.892 119.070 0.359 0.000 2.423 241 H HA -0.166 4.390 4.556 0.000 0.000 0.297 241 H C 1.790 177.351 175.328 0.388 0.000 1.075 241 H CA 1.704 58.063 56.048 0.519 0.000 1.342 241 H CB -0.156 29.921 29.762 0.525 0.000 1.395 241 H HN 0.262 nan 8.280 nan 0.000 0.530 242 F N 1.059 121.190 119.950 0.302 0.000 2.102 242 F HA -0.170 4.357 4.527 0.000 0.000 0.298 242 F C 2.313 178.245 175.800 0.221 0.000 1.105 242 F CA 1.407 59.564 58.000 0.261 0.000 1.239 242 F CB -0.816 38.336 39.000 0.253 0.000 0.991 242 F HN -0.055 nan 8.300 nan 0.000 0.474 243 V N 1.237 121.235 119.914 0.141 0.000 2.237 243 V HA -0.329 3.791 4.120 0.000 0.000 0.245 243 V C 2.527 178.497 176.094 -0.207 0.000 1.046 243 V CA 2.351 64.669 62.300 0.031 0.000 1.007 243 V CB -0.719 31.204 31.823 0.166 0.000 0.638 243 V HN 0.395 nan 8.190 nan 0.000 0.445 244 I N 1.130 121.594 120.570 -0.177 0.000 2.127 244 I HA -0.255 3.915 4.170 0.000 0.000 0.241 244 I C 2.657 178.494 176.117 -0.466 0.000 1.075 244 I CA 2.054 63.138 61.300 -0.360 0.000 1.334 244 I CB -0.601 37.131 38.000 -0.446 0.000 1.040 244 I HN 0.502 nan 8.210 nan 0.000 0.405 245 S N 0.317 115.791 115.700 -0.377 0.000 2.469 245 S HA -0.103 4.367 4.470 0.000 0.000 0.238 245 S C 1.539 175.941 174.600 -0.330 0.000 0.998 245 S CA 0.954 58.983 58.200 -0.285 0.000 0.957 245 S CB -0.398 62.681 63.200 -0.202 0.000 0.764 245 S HN 0.439 nan 8.310 nan 0.000 0.514 246 N N 1.085 119.478 118.700 -0.512 0.000 2.280 246 N HA 0.105 4.845 4.740 0.000 0.000 0.192 246 N C 1.236 176.194 175.510 -0.920 0.000 1.109 246 N CA 1.143 53.737 53.050 -0.760 0.000 0.855 246 N CB 0.690 38.460 38.487 -1.195 0.000 0.974 246 N HN 0.820 nan 8.380 nan 0.000 0.482 247 T N -2.641 111.498 114.554 -0.692 0.000 3.066 247 T HA -0.006 4.344 4.350 0.000 0.000 0.176 247 T C 1.966 176.440 174.700 -0.376 0.000 0.826 247 T CA 0.975 62.733 62.100 -0.570 0.000 1.280 247 T CB -0.769 67.825 68.868 -0.457 0.000 2.214 247 T HN 0.017 nan 8.240 nan 0.000 0.399 248 T N -0.346 114.014 114.554 -0.323 0.000 2.821 248 T HA 0.391 4.741 4.350 0.000 0.000 0.267 248 T C 1.513 176.055 174.700 -0.262 0.000 1.046 248 T CA 1.059 63.004 62.100 -0.260 0.000 1.139 248 T CB -1.401 67.323 68.868 -0.241 0.000 0.871 248 T HN 1.742 nan 8.240 nan 0.000 0.454 249 G N 0.233 108.825 108.800 -0.348 0.000 2.757 249 G HA2 -0.146 3.814 3.960 0.000 0.000 0.638 249 G HA3 -0.146 3.814 3.960 0.000 0.000 0.638 249 G C -0.210 174.478 174.900 -0.354 0.000 1.344 249 G CA -0.133 44.801 45.100 -0.277 0.000 0.855 249 G HN 0.369 nan 8.290 nan 0.000 0.537 250 Y N 0.469 120.718 120.300 -0.085 0.000 2.481 250 Y HA 0.254 4.804 4.550 0.000 0.000 0.247 250 Y C 2.781 178.665 175.900 -0.028 0.000 1.151 250 Y CA 0.981 59.048 58.100 -0.055 0.000 1.238 250 Y CB 0.636 39.064 38.460 -0.053 0.000 1.179 250 Y HN 0.755 nan 8.280 nan 0.000 0.524 251 S N -0.988 114.764 115.700 0.087 0.000 2.474 251 S HA -0.142 4.328 4.470 0.000 0.000 0.235 251 S C 0.688 175.311 174.600 0.039 0.000 0.997 251 S CA 0.698 58.935 58.200 0.061 0.000 0.949 251 S CB -0.307 62.912 63.200 0.032 0.000 0.766 251 S HN 0.331 nan 8.310 nan 0.000 0.517 252 D N 1.664 122.070 120.400 0.010 0.000 2.344 252 D HA 0.193 4.833 4.640 0.000 0.000 0.253 252 D C 1.066 177.381 176.300 0.024 0.000 1.255 252 D CA -0.271 53.729 54.000 -0.000 0.000 0.894 252 D CB 0.529 41.307 40.800 -0.036 0.000 1.067 252 D HN 0.161 nan 8.370 nan 0.000 0.492 253 R N 2.897 123.421 120.500 0.040 0.000 2.154 253 R HA -0.222 4.118 4.340 0.000 0.000 0.248 253 R C 1.822 178.151 176.300 0.047 0.000 1.155 253 R CA 1.657 57.792 56.100 0.059 0.000 0.979 253 R CB -0.135 30.200 30.300 0.058 0.000 0.869 253 R HN 0.539 nan 8.270 nan 0.000 0.452 254 A N 0.266 123.100 122.820 0.024 0.000 1.929 254 A HA -0.070 4.250 4.320 0.000 0.000 0.216 254 A C 2.288 179.878 177.584 0.010 0.000 1.176 254 A CA 1.112 53.158 52.037 0.015 0.000 0.628 254 A CB -0.171 18.829 19.000 0.000 0.000 0.816 254 A HN 0.116 nan 8.150 nan 0.000 0.444 255 V N -0.370 119.541 119.914 -0.005 0.000 2.323 255 V HA -0.177 3.943 4.120 0.000 0.000 0.244 255 V C 2.435 178.554 176.094 0.041 0.000 1.041 255 V CA 1.696 63.980 62.300 -0.027 0.000 1.025 255 V CB -0.787 30.971 31.823 -0.108 0.000 0.656 255 V HN 0.556 nan 8.190 nan 0.000 0.451 256 L N 0.547 121.823 121.223 0.087 0.000 2.042 256 L HA -0.219 4.121 4.340 0.000 0.000 0.210 256 L C 2.437 179.362 176.870 0.091 0.000 1.076 256 L CA 2.402 57.326 54.840 0.141 0.000 0.749 256 L CB -0.680 41.450 42.059 0.119 0.000 0.893 256 L HN 0.476 nan 8.230 nan 0.000 0.432 257 E N -0.785 119.456 120.200 0.069 0.000 2.072 257 E HA -0.276 4.074 4.350 0.000 0.000 0.191 257 E C 2.436 179.077 176.600 0.068 0.000 0.985 257 E CA 0.960 57.394 56.400 0.058 0.000 0.801 257 E CB -0.197 29.534 29.700 0.053 0.000 0.750 257 E HN 0.463 nan 8.360 nan 0.000 0.452 258 R N 0.334 120.873 120.500 0.065 0.000 2.091 258 R HA -0.168 4.172 4.340 0.000 0.000 0.238 258 R C 1.984 178.363 176.300 0.133 0.000 1.136 258 R CA 1.607 57.751 56.100 0.072 0.000 0.959 258 R CB -0.015 30.302 30.300 0.029 0.000 0.856 258 R HN 0.141 nan 8.270 nan 0.000 0.437 259 E N 0.145 120.441 120.200 0.160 0.000 2.047 259 E HA -0.116 4.234 4.350 0.000 0.000 0.191 259 E C 2.103 178.884 176.600 0.302 0.000 0.987 259 E CA 1.092 57.665 56.400 0.289 0.000 0.799 259 E CB -0.294 29.638 29.700 0.387 0.000 0.752 259 E HN 0.185 nan 8.360 nan 0.000 0.449 260 V N 1.469 121.477 119.914 0.157 0.000 2.407 260 V HA -0.248 3.872 4.120 0.000 0.000 0.248 260 V C 2.514 178.645 176.094 0.062 0.000 1.055 260 V CA 1.757 64.097 62.300 0.067 0.000 1.049 260 V CB -0.418 31.384 31.823 -0.033 0.000 0.662 260 V HN 0.190 nan 8.190 nan 0.000 0.455 261 Q N -0.396 119.456 119.800 0.086 0.000 2.046 261 Q HA -0.225 4.115 4.340 0.000 0.000 0.200 261 Q C 2.063 178.121 176.000 0.097 0.000 0.975 261 Q CA 2.048 57.888 55.803 0.063 0.000 0.836 261 Q CB -0.685 28.093 28.738 0.067 0.000 0.896 261 Q HN 0.710 nan 8.270 nan 0.000 0.428 262 Y N 0.362 120.691 120.300 0.048 0.000 2.128 262 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 262 Y C 2.045 178.000 175.900 0.093 0.000 1.154 262 Y CA 2.360 60.496 58.100 0.060 0.000 1.149 262 Y CB -0.523 37.982 38.460 0.075 0.000 0.976 262 Y HN 0.161 nan 8.280 nan 0.000 0.505 263 T N 1.252 115.938 114.554 0.219 0.000 2.708 263 T HA -0.183 4.167 4.350 0.000 0.000 0.266 263 T C 2.022 176.633 174.700 -0.148 0.000 1.037 263 T CA 1.773 63.948 62.100 0.125 0.000 1.146 263 T CB -0.583 68.425 68.868 0.234 0.000 0.865 263 T HN 0.320 nan 8.240 nan 0.000 0.435 264 L N 1.130 122.255 121.223 -0.163 0.000 2.079 264 L HA -0.141 4.199 4.340 0.000 0.000 0.210 264 L C 3.010 179.759 176.870 -0.202 0.000 1.081 264 L CA 1.208 55.903 54.840 -0.242 0.000 0.752 264 L CB -0.691 41.254 42.059 -0.189 0.000 0.896 264 L HN 0.219 nan 8.230 nan 0.000 0.433 265 E N -0.736 119.364 120.200 -0.167 0.000 2.077 265 E HA -0.186 4.164 4.350 0.000 0.000 0.193 265 E C 2.174 178.670 176.600 -0.173 0.000 0.989 265 E CA 1.227 57.533 56.400 -0.157 0.000 0.800 265 E CB -0.247 29.360 29.700 -0.155 0.000 0.746 265 E HN 0.395 nan 8.360 nan 0.000 0.452 266 M N -0.443 119.018 119.600 -0.231 0.000 2.254 266 M HA 0.112 4.592 4.480 0.000 0.000 0.265 266 M C 2.336 178.573 176.300 -0.106 0.000 1.066 266 M CA 1.203 56.414 55.300 -0.149 0.000 1.123 266 M CB -0.882 31.686 32.600 -0.053 0.000 1.388 266 M HN 0.240 nan 8.290 nan 0.000 0.425 267 I N 0.610 121.057 120.570 -0.204 0.000 2.315 267 I HA -0.268 3.902 4.170 0.000 0.000 0.248 267 I C 2.875 178.975 176.117 -0.029 0.000 1.117 267 I CA 1.636 62.799 61.300 -0.229 0.000 1.404 267 I CB -0.668 37.005 38.000 -0.545 0.000 1.071 267 I HN 0.330 nan 8.210 nan 0.000 0.419 268 K N 0.710 121.079 120.400 -0.051 0.000 2.147 268 K HA -0.147 4.173 4.320 0.000 0.000 0.205 268 K C 1.833 178.527 176.600 0.157 0.000 1.049 268 K CA 1.327 57.649 56.287 0.058 0.000 0.936 268 K CB -0.992 31.466 32.500 -0.070 0.000 0.722 268 K HN 0.149 nan 8.250 nan 0.000 0.446 269 L N -0.434 120.826 121.223 0.060 0.000 2.109 269 L HA 0.072 4.412 4.340 0.000 0.000 0.207 269 L C 0.573 177.491 176.870 0.080 0.000 1.086 269 L CA 1.092 55.967 54.840 0.059 0.000 0.760 269 L CB 0.478 42.547 42.059 0.018 0.000 0.910 269 L HN 0.167 nan 8.230 nan 0.000 0.437 270 V N 0.724 120.693 119.914 0.091 0.000 2.558 270 V HA 0.200 4.320 4.120 0.000 0.000 0.261 270 V C -1.562 174.634 176.094 0.171 0.000 0.958 270 V CA -0.775 61.597 62.300 0.120 0.000 0.852 270 V CB 1.269 33.156 31.823 0.106 0.000 1.067 270 V HN 0.045 nan 8.190 nan 0.000 0.468 271 P HA -0.184 nan 4.420 nan 0.000 0.218 271 P C 0.548 178.141 177.300 0.489 0.000 1.146 271 P CA 1.257 64.576 63.100 0.366 0.000 0.813 271 P CB 0.289 32.199 31.700 0.350 0.000 0.778 272 H N 0.252 119.503 119.070 0.302 0.000 2.652 272 H HA 0.381 4.937 4.556 0.000 0.000 0.233 272 H C -0.575 174.962 175.328 0.348 0.000 1.762 272 H CA -0.514 55.760 56.048 0.377 0.000 1.285 272 H CB -1.082 28.813 29.762 0.223 0.000 1.668 272 H HN -0.109 nan 8.280 nan 0.000 0.550 273 N N 2.414 121.218 118.700 0.173 0.000 2.581 273 N HA 0.012 4.752 4.740 0.000 0.000 0.279 273 N C 0.599 175.921 175.510 -0.313 0.000 1.124 273 N CA -0.393 52.628 53.050 -0.047 0.000 0.833 273 N CB 0.981 39.457 38.487 -0.019 0.000 1.338 273 N HN 0.653 nan 8.380 nan 0.000 0.533 274 E N 1.465 121.259 120.200 -0.677 0.000 2.130 274 E HA -0.162 4.188 4.350 0.000 0.000 0.196 274 E C 0.708 177.043 176.600 -0.442 0.000 0.998 274 E CA 1.364 57.245 56.400 -0.866 0.000 0.806 274 E CB 0.331 29.626 29.700 -0.676 0.000 0.738 274 E HN 0.606 nan 8.360 nan 0.000 0.459 275 S N 0.316 115.777 115.700 -0.399 0.000 2.359 275 S HA -0.211 4.259 4.470 0.000 0.000 0.224 275 S C 2.036 176.089 174.600 -0.912 0.000 1.035 275 S CA 1.157 59.051 58.200 -0.509 0.000 1.018 275 S CB -0.321 62.620 63.200 -0.431 0.000 0.876 275 S HN 0.492 nan 8.310 nan 0.000 0.448 276 A N 0.514 122.670 122.820 -1.106 0.000 1.877 276 A HA -0.126 4.194 4.320 0.000 0.000 0.216 276 A C 1.873 179.037 177.584 -0.700 0.000 1.186 276 A CA 1.414 52.650 52.037 -1.334 0.000 0.620 276 A CB -1.110 17.343 19.000 -0.912 0.000 0.822 276 A HN 0.672 nan 8.150 nan 0.000 0.443 277 W N 0.364 121.423 121.300 -0.402 0.000 2.363 277 W HA -0.117 4.543 4.660 0.000 0.000 0.296 277 W C 2.135 178.592 176.519 -0.103 0.000 1.212 277 W CA 1.101 58.344 57.345 -0.170 0.000 1.260 277 W CB -0.269 29.111 29.460 -0.133 0.000 1.131 277 W HN 0.319 nan 8.180 nan 0.000 0.530 278 N N -0.844 117.853 118.700 -0.005 0.000 2.188 278 N HA -0.219 4.521 4.740 0.000 0.000 0.184 278 N C 1.384 176.885 175.510 -0.014 0.000 1.018 278 N CA 1.350 54.388 53.050 -0.021 0.000 0.858 278 N CB -1.022 37.417 38.487 -0.080 0.000 0.989 278 N HN 0.225 nan 8.380 nan 0.000 0.426 279 Y N 1.353 121.543 120.300 -0.183 0.000 2.133 279 Y HA -0.115 4.435 4.550 0.000 0.000 0.287 279 Y C 2.249 178.131 175.900 -0.031 0.000 1.134 279 Y CA 0.992 59.046 58.100 -0.077 0.000 1.133 279 Y CB -0.623 37.821 38.460 -0.027 0.000 0.987 279 Y HN -0.028 nan 8.280 nan 0.000 0.502 280 L N 1.262 122.478 121.223 -0.013 0.000 2.013 280 L HA -0.230 4.110 4.340 0.000 0.000 0.212 280 L C 2.454 179.359 176.870 0.060 0.000 1.073 280 L CA 2.398 57.229 54.840 -0.016 0.000 0.753 280 L CB -0.983 41.066 42.059 -0.017 0.000 0.890 280 L HN 0.289 nan 8.230 nan 0.000 0.432 281 K N -1.100 119.404 120.400 0.173 0.000 2.097 281 K HA -0.100 4.220 4.320 0.000 0.000 0.205 281 K C 1.991 178.508 176.600 -0.137 0.000 1.050 281 K CA 1.146 57.421 56.287 -0.021 0.000 0.938 281 K CB -0.530 31.860 32.500 -0.185 0.000 0.718 281 K HN 0.507 nan 8.250 nan 0.000 0.442 282 G N 2.206 110.907 108.800 -0.166 0.000 2.446 282 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 282 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 282 G C 1.463 176.188 174.900 -0.292 0.000 1.168 282 G CA 1.162 46.126 45.100 -0.227 0.000 0.771 282 G HN 0.536 nan 8.290 nan 0.000 0.551 283 I N -2.260 118.054 120.570 -0.427 0.000 3.291 283 I HA 0.297 4.467 4.170 0.000 0.000 0.279 283 I C 1.793 177.715 176.117 -0.325 0.000 1.294 283 I CA 0.652 61.631 61.300 -0.534 0.000 1.428 283 I CB -0.010 37.490 38.000 -0.833 0.000 1.070 283 I HN 0.111 nan 8.210 nan 0.000 0.478 284 L N 0.479 121.571 121.223 -0.218 0.000 2.685 284 L HA 0.090 4.430 4.340 0.000 0.000 0.235 284 L C 2.615 179.451 176.870 -0.057 0.000 1.070 284 L CA 0.331 55.084 54.840 -0.146 0.000 0.888 284 L CB -0.246 41.714 42.059 -0.165 0.000 1.203 284 L HN 0.231 nan 8.230 nan 0.000 0.499 285 Q N 0.326 120.071 119.800 -0.091 0.000 2.173 285 Q HA -0.260 4.080 4.340 0.000 0.000 0.208 285 Q C 0.879 176.865 176.000 -0.025 0.000 0.989 285 Q CA 2.200 57.960 55.803 -0.071 0.000 0.872 285 Q CB -0.343 28.331 28.738 -0.107 0.000 0.909 285 Q HN 0.344 nan 8.270 nan 0.000 0.420 286 D N 0.233 120.619 120.400 -0.024 0.000 2.289 286 D HA -0.035 4.605 4.640 0.000 0.000 0.207 286 D C 1.870 178.190 176.300 0.035 0.000 0.966 286 D CA 0.582 54.583 54.000 0.002 0.000 0.868 286 D CB 0.032 40.830 40.800 -0.003 0.000 0.943 286 D HN 0.348 nan 8.370 nan 0.000 0.514 287 R N 0.364 120.903 120.500 0.064 0.000 2.153 287 R HA 0.195 4.535 4.340 0.000 0.000 0.218 287 R C 0.934 177.317 176.300 0.137 0.000 1.072 287 R CA 0.772 56.946 56.100 0.123 0.000 0.990 287 R CB -0.111 30.324 30.300 0.226 0.000 0.889 287 R HN 0.080 nan 8.270 nan 0.000 0.452 288 G N 1.406 110.290 108.800 0.140 0.000 3.224 288 G HA2 -0.120 3.840 3.960 0.000 0.000 0.684 288 G HA3 -0.120 3.840 3.960 0.000 0.000 0.684 288 G C 0.321 175.347 174.900 0.210 0.000 1.180 288 G CA -0.617 44.552 45.100 0.115 0.000 1.099 288 G HN 0.104 nan 8.290 nan 0.000 0.476 289 L N 1.448 122.770 121.223 0.165 0.000 2.127 289 L HA -0.162 4.178 4.340 0.000 0.000 0.211 289 L C 3.053 180.065 176.870 0.237 0.000 1.089 289 L CA 2.216 57.193 54.840 0.228 0.000 0.757 289 L CB -0.461 41.656 42.059 0.097 0.000 0.899 289 L HN 0.851 nan 8.230 nan 0.000 0.434 290 S N -0.541 115.233 115.700 0.124 0.000 2.515 290 S HA -0.110 4.360 4.470 0.000 0.000 0.231 290 S C 1.834 176.446 174.600 0.020 0.000 0.987 290 S CA 0.353 58.600 58.200 0.079 0.000 0.936 290 S CB -0.291 62.938 63.200 0.049 0.000 0.766 290 S HN 0.414 nan 8.310 nan 0.000 0.528 291 R N -0.206 120.263 120.500 -0.052 0.000 2.323 291 R HA 0.143 4.483 4.340 0.000 0.000 0.198 291 R C -0.525 175.446 176.300 -0.549 0.000 0.988 291 R CA 0.408 56.325 56.100 -0.304 0.000 1.041 291 R CB -0.082 29.965 30.300 -0.422 0.000 0.926 291 R HN 0.520 nan 8.270 nan 0.000 0.476 292 Y N 0.569 120.891 120.300 0.036 0.000 2.836 292 Y HA 0.221 4.771 4.550 0.000 0.000 0.359 292 Y C -1.503 174.416 175.900 0.032 0.000 1.060 292 Y CA -2.661 55.460 58.100 0.035 0.000 1.161 292 Y CB 0.821 39.308 38.460 0.044 0.000 1.225 292 Y HN -0.032 nan 8.280 nan 0.000 0.621 293 P HA -0.223 nan 4.420 nan 0.000 0.216 293 P C 0.707 178.051 177.300 0.073 0.000 1.153 293 P CA 1.639 64.780 63.100 0.068 0.000 0.858 293 P CB 0.604 32.323 31.700 0.032 0.000 0.789 294 N N -0.441 118.306 118.700 0.079 0.000 2.381 294 N HA -0.088 4.652 4.740 0.000 0.000 0.182 294 N C 1.782 177.321 175.510 0.048 0.000 1.025 294 N CA 0.434 53.518 53.050 0.058 0.000 0.888 294 N CB -1.061 37.459 38.487 0.055 0.000 0.965 294 N HN 0.133 nan 8.380 nan 0.000 0.438 295 L N 0.428 121.697 121.223 0.077 0.000 2.027 295 L HA -0.001 4.339 4.340 0.000 0.000 0.206 295 L C 1.943 178.816 176.870 0.005 0.000 1.074 295 L CA 1.160 56.017 54.840 0.028 0.000 0.745 295 L CB -0.855 41.240 42.059 0.059 0.000 0.898 295 L HN 0.083 nan 8.230 nan 0.000 0.433 296 L N 0.197 121.446 121.223 0.044 0.000 2.042 296 L HA -0.233 4.107 4.340 0.000 0.000 0.210 296 L C 2.214 179.093 176.870 0.016 0.000 1.076 296 L CA 1.870 56.723 54.840 0.022 0.000 0.749 296 L CB -1.228 40.859 42.059 0.047 0.000 0.893 296 L HN 0.405 nan 8.230 nan 0.000 0.432 297 N N -0.477 118.240 118.700 0.027 0.000 2.106 297 N HA -0.218 4.522 4.740 0.000 0.000 0.188 297 N C 1.856 177.369 175.510 0.004 0.000 1.029 297 N CA 1.482 54.546 53.050 0.023 0.000 0.848 297 N CB -0.335 38.167 38.487 0.025 0.000 1.007 297 N HN 0.564 nan 8.380 nan 0.000 0.423 298 Q N 0.516 120.311 119.800 -0.008 0.000 2.181 298 Q HA -0.015 4.325 4.340 0.000 0.000 0.205 298 Q C 2.006 177.984 176.000 -0.037 0.000 0.980 298 Q CA 0.887 56.672 55.803 -0.029 0.000 0.862 298 Q CB 0.041 28.752 28.738 -0.044 0.000 0.905 298 Q HN 0.345 nan 8.270 nan 0.000 0.429 299 L N -0.267 120.932 121.223 -0.039 0.000 2.131 299 L HA -0.134 4.206 4.340 0.000 0.000 0.206 299 L C 2.172 179.041 176.870 -0.001 0.000 1.087 299 L CA 0.567 55.391 54.840 -0.026 0.000 0.767 299 L CB -0.245 41.775 42.059 -0.065 0.000 0.917 299 L HN 0.295 nan 8.230 nan 0.000 0.441 300 L N -0.363 120.861 121.223 0.002 0.000 2.191 300 L HA -0.204 4.136 4.340 0.000 0.000 0.212 300 L C 1.862 178.743 176.870 0.018 0.000 1.103 300 L CA 0.839 55.690 54.840 0.018 0.000 0.769 300 L CB -0.463 41.617 42.059 0.035 0.000 0.908 300 L HN 0.291 nan 8.230 nan 0.000 0.438 301 D N -0.236 120.169 120.400 0.010 0.000 2.317 301 D HA -0.047 4.593 4.640 0.000 0.000 0.211 301 D C 2.255 178.563 176.300 0.014 0.000 0.966 301 D CA 0.856 54.861 54.000 0.009 0.000 0.876 301 D CB 0.262 41.059 40.800 -0.004 0.000 0.927 301 D HN 0.344 nan 8.370 nan 0.000 0.519 302 L N 0.181 121.413 121.223 0.015 0.000 2.307 302 L HA -0.008 4.332 4.340 0.000 0.000 0.211 302 L C 2.464 179.389 176.870 0.092 0.000 1.099 302 L CA 0.283 55.147 54.840 0.040 0.000 0.816 302 L CB -0.157 41.923 42.059 0.035 0.000 0.952 302 L HN -0.069 nan 8.230 nan 0.000 0.455 303 Q N 0.490 120.324 119.800 0.056 0.000 2.096 303 Q HA -0.242 4.098 4.340 0.000 0.000 0.208 303 Q C -0.421 175.607 176.000 0.047 0.000 0.993 303 Q CA 2.282 58.110 55.803 0.040 0.000 0.862 303 Q CB -0.775 27.972 28.738 0.016 0.000 0.915 303 Q HN 0.335 nan 8.270 nan 0.000 0.416 304 P HA -0.225 nan 4.420 nan 0.000 0.213 304 P C 1.316 178.650 177.300 0.057 0.000 1.176 304 P CA 2.463 65.591 63.100 0.045 0.000 0.919 304 P CB -0.103 31.625 31.700 0.046 0.000 0.791 305 S N -2.239 113.524 115.700 0.105 0.000 2.346 305 S HA -0.045 4.425 4.470 0.000 0.000 0.204 305 S C 1.371 176.024 174.600 0.089 0.000 1.008 305 S CA 0.266 58.521 58.200 0.091 0.000 0.925 305 S CB -1.732 61.544 63.200 0.127 0.000 0.903 305 S HN 0.129 nan 8.310 nan 0.000 0.537 306 H N 2.352 121.451 119.070 0.049 0.000 3.543 306 H HA 0.481 5.037 4.556 0.000 0.000 0.270 306 H C 0.594 175.979 175.328 0.096 0.000 1.056 306 H CA 0.200 56.298 56.048 0.083 0.000 1.232 306 H CB -1.091 28.732 29.762 0.103 0.000 1.294 306 H HN 0.336 nan 8.280 nan 0.000 0.729 307 S N 0.890 116.668 115.700 0.131 0.000 2.600 307 S HA 0.454 4.924 4.470 0.000 0.000 0.265 307 S C 0.263 174.889 174.600 0.044 0.000 1.325 307 S CA 0.073 58.309 58.200 0.060 0.000 1.002 307 S CB 0.377 63.582 63.200 0.008 0.000 0.921 307 S HN 0.624 nan 8.310 nan 0.000 0.554 308 S N 1.509 117.179 115.700 -0.050 0.000 2.683 308 S HA 0.370 4.840 4.470 0.000 0.000 0.278 308 S C -2.756 171.672 174.600 -0.286 0.000 1.059 308 S CA -0.845 57.294 58.200 -0.101 0.000 0.847 308 S CB 1.114 64.314 63.200 -0.000 0.000 1.078 308 S HN 0.468 nan 8.310 nan 0.000 0.456 309 P HA -0.072 nan 4.420 nan 0.000 0.222 309 P C 0.955 177.992 177.300 -0.439 0.000 1.147 309 P CA 1.143 64.000 63.100 -0.405 0.000 0.790 309 P CB -0.301 31.185 31.700 -0.356 0.000 0.780 310 Y N -0.305 119.759 120.300 -0.394 0.000 2.220 310 Y HA -0.078 4.472 4.550 0.000 0.000 0.291 310 Y C 2.798 178.129 175.900 -0.948 0.000 1.129 310 Y CA 0.141 57.850 58.100 -0.652 0.000 1.161 310 Y CB -0.868 36.999 38.460 -0.989 0.000 0.997 310 Y HN -0.140 nan 8.280 nan 0.000 0.522 311 L N -0.120 120.536 121.223 -0.946 0.000 2.027 311 L HA -0.215 4.125 4.340 0.000 0.000 0.206 311 L C 2.067 178.723 176.870 -0.356 0.000 1.074 311 L CA 1.112 55.447 54.840 -0.842 0.000 0.745 311 L CB -0.324 41.465 42.059 -0.451 0.000 0.898 311 L HN 0.177 nan 8.230 nan 0.000 0.433 312 I N 0.660 121.053 120.570 -0.295 0.000 2.163 312 I HA -0.270 3.900 4.170 0.000 0.000 0.243 312 I C 2.900 178.883 176.117 -0.223 0.000 1.085 312 I CA 1.599 62.759 61.300 -0.234 0.000 1.347 312 I CB -2.067 35.764 38.000 -0.281 0.000 1.044 312 I HN 0.330 nan 8.210 nan 0.000 0.408 313 A N 0.386 123.066 122.820 -0.233 0.000 1.940 313 A HA -0.246 4.074 4.320 0.000 0.000 0.219 313 A C 2.374 179.953 177.584 -0.008 0.000 1.176 313 A CA 1.385 53.352 52.037 -0.117 0.000 0.631 313 A CB -1.107 17.946 19.000 0.088 0.000 0.814 313 A HN 0.385 nan 8.150 nan 0.000 0.446 314 F N 0.319 120.176 119.950 -0.155 0.000 2.102 314 F HA -0.143 4.384 4.527 0.000 0.000 0.298 314 F C 2.027 177.747 175.800 -0.133 0.000 1.105 314 F CA 1.595 59.546 58.000 -0.082 0.000 1.239 314 F CB -0.103 38.876 39.000 -0.036 0.000 0.991 314 F HN 0.140 nan 8.300 nan 0.000 0.474 315 L N -0.687 120.586 121.223 0.084 0.000 2.042 315 L HA -0.260 4.080 4.340 0.000 0.000 0.210 315 L C 2.305 178.990 176.870 -0.309 0.000 1.076 315 L CA 0.989 55.717 54.840 -0.186 0.000 0.749 315 L CB -0.924 41.016 42.059 -0.199 0.000 0.893 315 L HN 0.021 nan 8.230 nan 0.000 0.432 316 V N -0.252 119.594 119.914 -0.112 0.000 2.287 316 V HA -0.311 3.809 4.120 0.000 0.000 0.248 316 V C 2.139 178.229 176.094 -0.006 0.000 1.053 316 V CA 1.982 64.278 62.300 -0.007 0.000 1.027 316 V CB -0.536 31.277 31.823 -0.017 0.000 0.646 316 V HN 0.452 nan 8.190 nan 0.000 0.447 317 D N -0.212 120.158 120.400 -0.049 0.000 2.144 317 D HA -0.100 4.540 4.640 0.000 0.000 0.199 317 D C 2.099 178.350 176.300 -0.082 0.000 0.984 317 D CA 1.218 55.173 54.000 -0.074 0.000 0.834 317 D CB -0.096 40.595 40.800 -0.182 0.000 0.955 317 D HN 0.403 nan 8.370 nan 0.000 0.465 318 I N 0.065 120.568 120.570 -0.111 0.000 2.142 318 I HA -0.298 3.872 4.170 0.000 0.000 0.240 318 I C 2.251 178.346 176.117 -0.037 0.000 1.078 318 I CA 1.073 62.327 61.300 -0.077 0.000 1.343 318 I CB -0.354 37.579 38.000 -0.113 0.000 1.046 318 I HN 0.057 nan 8.210 nan 0.000 0.405 319 Y N 0.578 120.886 120.300 0.013 0.000 2.165 319 Y HA -0.303 4.247 4.550 0.000 0.000 0.286 319 Y C 2.713 178.574 175.900 -0.066 0.000 1.155 319 Y CA 1.185 59.270 58.100 -0.026 0.000 1.164 319 Y CB -0.223 38.215 38.460 -0.037 0.000 0.978 319 Y HN 0.238 nan 8.280 nan 0.000 0.513 320 E N 0.441 120.693 120.200 0.087 0.000 2.153 320 E HA -0.257 4.094 4.350 0.000 0.000 0.194 320 E C 1.549 178.145 176.600 -0.007 0.000 0.988 320 E CA 1.321 57.722 56.400 0.002 0.000 0.811 320 E CB -0.083 29.630 29.700 0.022 0.000 0.746 320 E HN 0.372 nan 8.360 nan 0.000 0.466 321 D N -0.159 120.250 120.400 0.014 0.000 2.144 321 D HA -0.138 4.502 4.640 0.000 0.000 0.200 321 D C 1.990 178.302 176.300 0.021 0.000 0.978 321 D CA 1.091 55.102 54.000 0.019 0.000 0.833 321 D CB 0.040 40.854 40.800 0.023 0.000 0.961 321 D HN 0.200 nan 8.370 nan 0.000 0.470 322 M N -0.456 119.164 119.600 0.034 0.000 2.067 322 M HA -0.133 4.347 4.480 0.000 0.000 0.260 322 M C 2.318 178.609 176.300 -0.016 0.000 1.069 322 M CA 1.121 56.439 55.300 0.030 0.000 1.117 322 M CB -0.324 32.322 32.600 0.076 0.000 1.334 322 M HN 0.073 nan 8.290 nan 0.000 0.407 323 L N -0.397 120.773 121.223 -0.087 0.000 2.129 323 L HA -0.230 4.110 4.340 0.000 0.000 0.212 323 L C 2.339 179.170 176.870 -0.065 0.000 1.087 323 L CA 1.101 55.815 54.840 -0.210 0.000 0.757 323 L CB -0.743 40.910 42.059 -0.675 0.000 0.896 323 L HN 0.297 nan 8.230 nan 0.000 0.434 324 E N 0.497 120.693 120.200 -0.005 0.000 2.150 324 E HA -0.113 4.237 4.350 0.000 0.000 0.193 324 E C 0.729 177.362 176.600 0.054 0.000 0.985 324 E CA 0.781 57.228 56.400 0.077 0.000 0.814 324 E CB 0.106 29.842 29.700 0.059 0.000 0.752 324 E HN 0.359 nan 8.360 nan 0.000 0.466 325 N N 0.865 119.583 118.700 0.030 0.000 2.839 325 N HA 0.066 4.806 4.740 0.000 0.000 0.314 325 N C -0.767 174.754 175.510 0.019 0.000 1.449 325 N CA 0.680 53.744 53.050 0.023 0.000 1.050 325 N CB 0.435 38.932 38.487 0.016 0.000 1.364 325 N HN 0.205 nan 8.380 nan 0.000 0.512 326 Q N -0.451 119.365 119.800 0.027 0.000 2.377 326 Q HA -0.207 4.133 4.340 0.000 0.000 0.368 326 Q C 0.916 176.922 176.000 0.011 0.000 1.284 326 Q CA 1.073 56.890 55.803 0.023 0.000 1.172 326 Q CB -2.801 25.950 28.738 0.022 0.000 1.331 326 Q HN 0.726 nan 8.270 nan 0.000 0.311 327 C N -0.372 118.931 119.300 0.004 0.000 2.574 327 C HA 0.825 5.285 4.460 0.000 0.000 0.335 327 C C 0.219 175.207 174.990 -0.003 0.000 1.493 327 C CA -0.806 58.213 59.018 0.002 0.000 2.217 327 C CB 1.158 28.900 27.740 0.003 0.000 2.056 327 C HN 0.751 nan 8.230 nan 0.000 0.607 328 D N 1.090 121.487 120.400 -0.004 0.000 2.210 328 D HA 0.290 4.931 4.640 0.000 0.000 0.249 328 D C -0.268 176.022 176.300 -0.017 0.000 1.078 328 D CA 0.458 54.454 54.000 -0.008 0.000 0.875 328 D CB 0.637 41.434 40.800 -0.005 0.000 1.175 328 D HN 0.710 nan 8.370 nan 0.000 0.440 329 N N 1.002 119.690 118.700 -0.020 0.000 2.816 329 N HA -0.182 4.558 4.740 0.000 0.000 0.247 329 N C 0.928 176.412 175.510 -0.043 0.000 1.100 329 N CA 0.497 53.529 53.050 -0.031 0.000 0.687 329 N CB -0.944 37.521 38.487 -0.038 0.000 1.003 329 N HN 0.459 nan 8.380 nan 0.000 0.554 330 K N 0.672 121.054 120.400 -0.031 0.000 2.052 330 K HA -0.279 4.041 4.320 0.000 0.000 0.215 330 K C 1.606 178.177 176.600 -0.048 0.000 1.053 330 K CA 2.080 58.345 56.287 -0.037 0.000 0.934 330 K CB -0.064 32.432 32.500 -0.006 0.000 0.717 330 K HN 0.322 nan 8.250 nan 0.000 0.450 331 E N 0.841 121.022 120.200 -0.033 0.000 2.204 331 E HA -0.190 4.160 4.350 0.000 0.000 0.195 331 E C 1.426 177.989 176.600 -0.061 0.000 0.990 331 E CA 1.785 58.164 56.400 -0.035 0.000 0.821 331 E CB -0.170 29.516 29.700 -0.023 0.000 0.750 331 E HN 0.425 nan 8.360 nan 0.000 0.477 332 D N -0.936 119.421 120.400 -0.073 0.000 2.162 332 D HA -0.100 4.540 4.640 0.000 0.000 0.203 332 D C 1.727 177.931 176.300 -0.160 0.000 0.967 332 D CA 0.858 54.799 54.000 -0.097 0.000 0.840 332 D CB 0.016 40.766 40.800 -0.083 0.000 0.972 332 D HN 0.137 nan 8.370 nan 0.000 0.482 333 I N 0.682 121.147 120.570 -0.175 0.000 2.202 333 I HA -0.149 4.021 4.170 0.000 0.000 0.242 333 I C 2.387 178.334 176.117 -0.282 0.000 1.091 333 I CA 0.631 61.761 61.300 -0.283 0.000 1.368 333 I CB -1.189 36.701 38.000 -0.183 0.000 1.058 333 I HN 0.238 nan 8.210 nan 0.000 0.410 334 L N 1.706 122.826 121.223 -0.172 0.000 2.081 334 L HA -0.223 4.117 4.340 0.000 0.000 0.212 334 L C 2.056 178.856 176.870 -0.117 0.000 1.080 334 L CA 1.945 56.709 54.840 -0.125 0.000 0.754 334 L CB -0.897 41.123 42.059 -0.065 0.000 0.893 334 L HN 0.247 nan 8.230 nan 0.000 0.433 335 N N -0.195 118.431 118.700 -0.125 0.000 2.331 335 N HA -0.136 4.604 4.740 0.000 0.000 0.180 335 N C 1.718 177.144 175.510 -0.140 0.000 1.019 335 N CA 1.131 54.118 53.050 -0.106 0.000 0.881 335 N CB -0.140 38.295 38.487 -0.087 0.000 0.972 335 N HN 0.497 nan 8.380 nan 0.000 0.435 336 K N 0.857 121.109 120.400 -0.245 0.000 2.148 336 K HA 0.039 4.359 4.320 0.000 0.000 0.204 336 K C 2.044 178.528 176.600 -0.193 0.000 1.050 336 K CA 1.041 57.139 56.287 -0.314 0.000 0.942 336 K CB 0.011 32.083 32.500 -0.713 0.000 0.724 336 K HN 0.097 nan 8.250 nan 0.000 0.446 337 A N 1.540 124.260 122.820 -0.166 0.000 1.832 337 A HA -0.102 4.218 4.320 0.000 0.000 0.214 337 A C 2.108 179.687 177.584 -0.007 0.000 1.204 337 A CA 1.071 53.127 52.037 0.033 0.000 0.606 337 A CB -0.782 18.242 19.000 0.039 0.000 0.849 337 A HN 0.136 nan 8.150 nan 0.000 0.445 338 L N -0.636 120.567 121.223 -0.034 0.000 2.129 338 L HA -0.262 4.078 4.340 0.000 0.000 0.212 338 L C 2.614 179.462 176.870 -0.037 0.000 1.087 338 L CA 1.966 56.789 54.840 -0.029 0.000 0.757 338 L CB -0.541 41.500 42.059 -0.030 0.000 0.896 338 L HN 0.601 nan 8.230 nan 0.000 0.434 339 E N 0.369 120.540 120.200 -0.047 0.000 2.106 339 E HA -0.185 4.165 4.350 0.000 0.000 0.192 339 E C 2.332 178.898 176.600 -0.056 0.000 0.984 339 E CA 0.775 57.147 56.400 -0.047 0.000 0.806 339 E CB 0.058 29.728 29.700 -0.050 0.000 0.750 339 E HN 0.449 nan 8.360 nan 0.000 0.458 340 L N -0.237 120.954 121.223 -0.054 0.000 2.072 340 L HA -0.167 4.173 4.340 0.000 0.000 0.205 340 L C 2.603 179.359 176.870 -0.189 0.000 1.079 340 L CA 0.532 55.313 54.840 -0.099 0.000 0.752 340 L CB -0.294 41.731 42.059 -0.056 0.000 0.906 340 L HN 0.362 nan 8.230 nan 0.000 0.436 341 C N 0.028 119.237 119.300 -0.152 0.000 2.398 341 C HA -0.203 4.257 4.460 0.000 0.000 0.276 341 C C 2.793 177.714 174.990 -0.114 0.000 1.222 341 C CA 1.190 60.112 59.018 -0.160 0.000 1.746 341 C CB -0.582 27.152 27.740 -0.010 0.000 2.039 341 C HN 0.505 nan 8.230 nan 0.000 0.470 342 E N 0.762 120.925 120.200 -0.062 0.000 2.150 342 E HA -0.091 4.259 4.350 0.000 0.000 0.193 342 E C 1.838 178.401 176.600 -0.061 0.000 0.985 342 E CA 1.090 57.470 56.400 -0.034 0.000 0.814 342 E CB -0.372 29.315 29.700 -0.022 0.000 0.752 342 E HN 0.615 nan 8.360 nan 0.000 0.466 343 I N -0.056 120.454 120.570 -0.100 0.000 2.286 343 I HA -0.272 3.898 4.170 0.000 0.000 0.248 343 I C 2.145 178.174 176.117 -0.147 0.000 1.115 343 I CA 0.760 61.996 61.300 -0.107 0.000 1.392 343 I CB -0.223 37.709 38.000 -0.114 0.000 1.065 343 I HN 0.159 nan 8.210 nan 0.000 0.418 344 L N 0.514 121.579 121.223 -0.263 0.000 1.994 344 L HA -0.189 4.151 4.340 0.000 0.000 0.208 344 L C 2.860 179.664 176.870 -0.110 0.000 1.071 344 L CA 1.515 56.133 54.840 -0.370 0.000 0.745 344 L CB -0.691 40.741 42.059 -1.045 0.000 0.892 344 L HN 0.213 nan 8.230 nan 0.000 0.431 345 A N -0.400 122.418 122.820 -0.004 0.000 1.972 345 A HA -0.204 4.116 4.320 0.000 0.000 0.219 345 A C 2.303 179.931 177.584 0.073 0.000 1.169 345 A CA 1.654 53.777 52.037 0.142 0.000 0.635 345 A CB -0.287 18.812 19.000 0.165 0.000 0.810 345 A HN 0.326 nan 8.150 nan 0.000 0.446 346 K N -1.524 118.888 120.400 0.020 0.000 2.262 346 K HA -0.016 4.304 4.320 0.000 0.000 0.200 346 K C 1.335 177.935 176.600 -0.000 0.000 1.049 346 K CA 1.228 57.521 56.287 0.010 0.000 0.979 346 K CB 0.288 32.786 32.500 -0.003 0.000 0.773 346 K HN 0.661 nan 8.250 nan 0.000 0.474 347 E N -1.633 118.557 120.200 -0.018 0.000 2.566 347 E HA 0.120 4.470 4.350 0.000 0.000 0.193 347 E C 1.034 177.612 176.600 -0.038 0.000 0.945 347 E CA -0.331 56.055 56.400 -0.023 0.000 1.449 347 E CB -0.188 29.495 29.700 -0.028 0.000 1.654 347 E HN -0.000 nan 8.360 nan 0.000 0.844 348 K N 0.237 120.600 120.400 -0.062 0.000 2.308 348 K HA 0.283 4.603 4.320 0.000 0.000 0.197 348 K C 0.155 176.719 176.600 -0.059 0.000 1.049 348 K CA 1.130 57.366 56.287 -0.086 0.000 0.991 348 K CB 0.455 32.867 32.500 -0.147 0.000 0.836 348 K HN 0.296 nan 8.250 nan 0.000 0.500 349 D N 0.446 120.845 120.400 -0.001 0.000 3.100 349 D HA 0.017 4.657 4.640 0.000 0.000 0.350 349 D C 0.770 177.187 176.300 0.194 0.000 1.310 349 D CA 0.109 54.181 54.000 0.120 0.000 0.741 349 D CB 0.308 41.267 40.800 0.266 0.000 1.248 349 D HN 0.062 nan 8.370 nan 0.000 0.527 350 T N -1.673 112.945 114.554 0.108 0.000 2.778 350 T HA -0.218 4.132 4.350 0.000 0.000 0.269 350 T C 2.028 176.796 174.700 0.113 0.000 1.050 350 T CA 0.708 62.872 62.100 0.106 0.000 1.137 350 T CB -0.290 68.612 68.868 0.056 0.000 0.860 350 T HN 0.419 nan 8.240 nan 0.000 0.468 351 I N 0.135 120.764 120.570 0.098 0.000 2.567 351 I HA -0.004 4.166 4.170 0.000 0.000 0.257 351 I C 2.337 178.500 176.117 0.077 0.000 1.184 351 I CA 0.986 62.328 61.300 0.071 0.000 1.451 351 I CB -0.026 38.005 38.000 0.051 0.000 1.089 351 I HN 0.147 nan 8.210 nan 0.000 0.441 352 R N 0.381 120.966 120.500 0.141 0.000 2.509 352 R HA 0.045 4.385 4.340 0.000 0.000 0.300 352 R C 1.946 178.370 176.300 0.206 0.000 0.985 352 R CA -0.101 56.063 56.100 0.106 0.000 1.092 352 R CB 0.208 30.515 30.300 0.013 0.000 1.237 352 R HN 0.339 nan 8.270 nan 0.000 0.546 353 K N 1.088 121.626 120.400 0.231 0.000 2.077 353 K HA -0.255 4.065 4.320 0.000 0.000 0.213 353 K C 0.880 177.591 176.600 0.185 0.000 1.051 353 K CA 1.901 58.327 56.287 0.232 0.000 0.929 353 K CB -0.091 32.496 32.500 0.144 0.000 0.715 353 K HN 0.217 nan 8.250 nan 0.000 0.451 354 E N -0.398 119.877 120.200 0.124 0.000 2.150 354 E HA -0.194 4.156 4.350 0.000 0.000 0.193 354 E C 1.962 178.635 176.600 0.121 0.000 0.985 354 E CA 1.174 57.633 56.400 0.100 0.000 0.814 354 E CB -0.242 29.491 29.700 0.055 0.000 0.752 354 E HN 0.450 nan 8.360 nan 0.000 0.466 355 Y N -0.107 120.171 120.300 -0.036 0.000 2.133 355 Y HA -0.213 4.337 4.550 0.000 0.000 0.287 355 Y C 1.634 177.530 175.900 -0.006 0.000 1.134 355 Y CA 1.508 59.544 58.100 -0.107 0.000 1.133 355 Y CB -0.580 37.664 38.460 -0.361 0.000 0.987 355 Y HN 0.049 nan 8.280 nan 0.000 0.502 356 W N 0.599 121.877 121.300 -0.037 0.000 2.363 356 W HA -0.146 4.514 4.660 0.000 0.000 0.296 356 W C 2.564 179.013 176.519 -0.117 0.000 1.212 356 W CA 1.177 58.437 57.345 -0.142 0.000 1.260 356 W CB -0.211 29.247 29.460 -0.003 0.000 1.131 356 W HN -0.092 nan 8.180 nan 0.000 0.530 357 R N -0.873 119.741 120.500 0.190 0.000 2.115 357 R HA -0.197 4.143 4.340 0.000 0.000 0.230 357 R C 2.090 178.433 176.300 0.072 0.000 1.111 357 R CA 1.673 57.841 56.100 0.113 0.000 0.976 357 R CB -0.828 29.535 30.300 0.106 0.000 0.870 357 R HN 0.305 nan 8.270 nan 0.000 0.445 358 Y N 0.973 121.226 120.300 -0.078 0.000 2.242 358 Y HA -0.155 4.395 4.550 0.000 0.000 0.291 358 Y C 1.826 177.639 175.900 -0.146 0.000 1.137 358 Y CA 1.129 59.163 58.100 -0.109 0.000 1.181 358 Y CB -0.010 38.372 38.460 -0.129 0.000 0.989 358 Y HN -0.106 nan 8.280 nan 0.000 0.527 359 I N 0.631 120.967 120.570 -0.389 0.000 2.252 359 I HA -0.166 4.004 4.170 0.000 0.000 0.245 359 I C 2.655 178.650 176.117 -0.202 0.000 1.102 359 I CA 1.479 62.532 61.300 -0.411 0.000 1.385 359 I CB -1.918 35.938 38.000 -0.239 0.000 1.064 359 I HN 0.428 nan 8.210 nan 0.000 0.414 360 G N 0.810 109.565 108.800 -0.076 0.000 2.459 360 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 360 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 360 G C 1.866 176.728 174.900 -0.063 0.000 1.183 360 G CA 0.409 45.488 45.100 -0.034 0.000 0.776 360 G HN 0.298 nan 8.290 nan 0.000 0.552 361 R N 0.330 120.782 120.500 -0.080 0.000 2.127 361 R HA -0.058 4.282 4.340 0.000 0.000 0.238 361 R C 2.958 179.190 176.300 -0.113 0.000 1.134 361 R CA 1.415 57.471 56.100 -0.072 0.000 0.975 361 R CB -0.290 29.984 30.300 -0.043 0.000 0.865 361 R HN 0.337 nan 8.270 nan 0.000 0.447 362 S N 1.020 116.591 115.700 -0.216 0.000 2.383 362 S HA -0.038 4.432 4.470 0.000 0.000 0.227 362 S C 1.962 176.503 174.600 -0.098 0.000 1.026 362 S CA 0.830 58.899 58.200 -0.219 0.000 0.981 362 S CB -0.080 62.885 63.200 -0.392 0.000 0.818 362 S HN 0.214 nan 8.310 nan 0.000 0.472 363 L N 1.210 122.407 121.223 -0.045 0.000 2.056 363 L HA -0.128 4.212 4.340 0.000 0.000 0.207 363 L C 2.947 179.883 176.870 0.109 0.000 1.078 363 L CA 1.055 55.949 54.840 0.090 0.000 0.749 363 L CB -0.523 41.574 42.059 0.063 0.000 0.901 363 L HN 0.274 nan 8.230 nan 0.000 0.433 364 Q N 0.287 120.103 119.800 0.026 0.000 2.002 364 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 364 Q C 2.378 178.374 176.000 -0.006 0.000 0.988 364 Q CA 2.257 58.070 55.803 0.016 0.000 0.843 364 Q CB -0.431 28.303 28.738 -0.006 0.000 0.908 364 Q HN 0.585 nan 8.270 nan 0.000 0.420 365 S N -0.737 114.941 115.700 -0.036 0.000 2.595 365 S HA -0.012 4.458 4.470 0.000 0.000 0.235 365 S C 1.552 176.091 174.600 -0.102 0.000 0.974 365 S CA 1.243 59.409 58.200 -0.056 0.000 0.942 365 S CB -0.101 63.067 63.200 -0.053 0.000 0.766 365 S HN 0.391 nan 8.310 nan 0.000 0.536 366 K N 0.193 120.501 120.400 -0.153 0.000 2.391 366 K HA 0.311 4.631 4.320 0.000 0.000 0.197 366 K C 0.307 176.529 176.600 -0.629 0.000 1.087 366 K CA 0.298 56.360 56.287 -0.375 0.000 1.012 366 K CB -0.310 31.922 32.500 -0.447 0.000 0.925 366 K HN 0.775 nan 8.250 nan 0.000 0.547 367 H N -0.222 118.833 119.070 -0.024 0.000 2.439 367 H HA 0.553 5.109 4.556 0.000 0.000 0.228 367 H C -0.961 174.354 175.328 -0.022 0.000 1.423 367 H CA -0.334 55.702 56.048 -0.020 0.000 1.386 367 H CB 1.060 30.811 29.762 -0.019 0.000 1.641 367 H HN 0.210 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.722 115.700 0.037 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.213 58.200 0.021 0.000 1.107 368 S CB 0.000 63.206 63.200 0.010 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517