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 1n4s_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 0.000 175.811 175.800 0.018 0.000 0.967 55 F CA 0.000 58.007 58.000 0.012 0.000 1.383 55 F CB 0.000 39.006 39.000 0.011 0.000 1.145 56 L N 2.209 123.584 121.223 0.254 0.000 2.363 56 L HA 0.438 4.778 4.340 0.000 0.000 0.286 56 L C 0.517 177.510 176.870 0.204 0.000 1.106 56 L CA 0.128 55.055 54.840 0.144 0.000 0.859 56 L CB -0.036 42.036 42.059 0.023 0.000 1.223 56 L HN 0.322 nan 8.230 nan 0.000 0.446 57 S N 3.475 119.273 115.700 0.164 0.000 2.566 57 S HA 0.033 4.503 4.470 0.000 0.000 0.280 57 S C 1.412 176.081 174.600 0.115 0.000 1.343 57 S CA -0.172 58.099 58.200 0.118 0.000 1.036 57 S CB 0.418 63.658 63.200 0.067 0.000 0.866 57 S HN 0.725 nan 8.310 nan 0.000 0.526 58 L N 1.840 123.015 121.223 -0.081 0.000 2.465 58 L HA 0.009 4.349 4.340 0.000 0.000 0.224 58 L C 0.652 177.273 176.870 -0.415 0.000 1.145 58 L CA 1.021 55.584 54.840 -0.461 0.000 0.834 58 L CB -0.259 41.585 42.059 -0.358 0.000 0.944 58 L HN 0.731 nan 8.230 nan 0.000 0.451 59 D N -3.175 117.133 120.400 -0.153 0.000 2.479 59 D HA 0.034 4.674 4.640 0.000 0.000 0.218 59 D C 0.643 176.938 176.300 -0.008 0.000 1.177 59 D CA -0.104 53.845 54.000 -0.086 0.000 0.830 59 D CB 0.205 40.973 40.800 -0.054 0.000 1.014 59 D HN -0.108 nan 8.370 nan 0.000 0.503 60 S N 1.039 116.763 115.700 0.040 0.000 2.562 60 S HA 0.146 4.616 4.470 0.000 0.000 0.281 60 S C -1.326 173.323 174.600 0.081 0.000 1.333 60 S CA -1.058 57.184 58.200 0.070 0.000 1.052 60 S CB 1.114 64.374 63.200 0.101 0.000 0.884 60 S HN -0.176 nan 8.310 nan 0.000 0.506 61 P HA -0.068 nan 4.420 nan 0.000 0.216 61 P C 0.979 178.311 177.300 0.053 0.000 1.150 61 P CA 1.302 64.429 63.100 0.044 0.000 0.837 61 P CB -0.142 31.574 31.700 0.026 0.000 0.786 62 T N -5.348 109.234 114.554 0.047 0.000 3.278 62 T HA 0.056 4.406 4.350 0.000 0.000 0.251 62 T C 0.198 174.907 174.700 0.015 0.000 1.039 62 T CA -0.547 61.564 62.100 0.018 0.000 0.935 62 T CB -1.313 67.547 68.868 -0.012 0.000 1.034 62 T HN -0.012 nan 8.240 nan 0.000 0.575 63 Y N 1.859 122.134 120.300 -0.042 0.000 2.511 63 Y HA 0.429 4.979 4.550 0.000 0.000 0.332 63 Y C -0.535 175.320 175.900 -0.075 0.000 1.177 63 Y CA -0.461 57.603 58.100 -0.059 0.000 1.422 63 Y CB 0.550 38.986 38.460 -0.040 0.000 1.271 63 Y HN 0.052 nan 8.280 nan 0.000 0.550 64 V N 7.596 126.988 119.914 -0.870 0.000 2.656 64 V HA 0.263 4.383 4.120 0.000 0.000 0.307 64 V C -0.212 175.389 176.094 -0.822 0.000 1.051 64 V CA -1.294 60.646 62.300 -0.600 0.000 0.893 64 V CB 1.664 33.248 31.823 -0.399 0.000 0.999 64 V HN 0.705 nan 8.190 nan 0.000 0.426 65 L N 3.271 124.279 121.223 -0.358 0.000 2.483 65 L HA 0.115 4.455 4.340 0.000 0.000 0.276 65 L C 1.109 177.766 176.870 -0.354 0.000 1.213 65 L CA 0.191 54.917 54.840 -0.190 0.000 0.843 65 L CB 0.115 42.174 42.059 0.000 0.000 1.107 65 L HN 0.693 nan 8.230 nan 0.000 0.487 66 Y N 1.214 121.232 120.300 -0.470 0.000 2.333 66 Y HA -0.226 4.324 4.550 -0.000 0.000 0.290 66 Y C 2.475 177.940 175.900 -0.725 0.000 1.144 66 Y CA 1.332 58.935 58.100 -0.830 0.000 1.228 66 Y CB -0.238 37.362 38.460 -1.434 0.000 0.985 66 Y HN 0.564 nan 8.280 nan 0.000 0.542 67 R N -0.191 120.165 120.500 -0.240 0.000 2.189 67 R HA -0.100 4.240 4.340 0.000 0.000 0.223 67 R C 0.325 176.635 176.300 0.016 0.000 1.092 67 R CA 1.835 57.965 56.100 0.051 0.000 0.989 67 R CB -0.255 30.147 30.300 0.169 0.000 0.876 67 R HN 0.177 nan 8.270 nan 0.000 0.457 68 D N 0.517 120.875 120.400 -0.070 0.000 2.402 68 D HA 0.098 4.738 4.640 0.000 0.000 0.216 68 D C -0.255 175.994 176.300 -0.085 0.000 1.128 68 D CA 0.044 54.008 54.000 -0.059 0.000 0.833 68 D CB 0.383 41.140 40.800 -0.071 0.000 0.971 68 D HN 0.212 nan 8.370 nan 0.000 0.503 69 R N 0.434 120.877 120.500 -0.095 0.000 2.312 69 R HA 0.526 4.866 4.340 0.000 0.000 0.311 69 R C 0.987 177.315 176.300 0.047 0.000 1.004 69 R CA -0.337 55.732 56.100 -0.052 0.000 0.902 69 R CB 1.643 31.911 30.300 -0.053 0.000 1.073 69 R HN -0.128 nan 8.270 nan 0.000 0.457 70 A N 3.327 126.151 122.820 0.006 0.000 1.908 70 A HA -0.208 4.112 4.320 0.000 0.000 0.218 70 A C 1.417 179.000 177.584 -0.002 0.000 1.181 70 A CA 1.463 53.504 52.037 0.006 0.000 0.627 70 A CB -0.213 18.772 19.000 -0.024 0.000 0.818 70 A HN 0.799 nan 8.150 nan 0.000 0.445 71 E N -1.642 118.533 120.200 -0.041 0.000 2.463 71 E HA -0.170 4.180 4.350 0.000 0.000 0.201 71 E C 0.608 177.015 176.600 -0.323 0.000 1.045 71 E CA 0.915 57.202 56.400 -0.188 0.000 0.872 71 E CB -0.299 29.241 29.700 -0.265 0.000 0.797 71 E HN 0.902 nan 8.360 nan 0.000 0.538 72 W N -0.549 120.752 121.300 0.002 0.000 2.846 72 W HA 0.540 5.200 4.660 0.000 0.000 0.391 72 W C 1.574 178.167 176.519 0.123 0.000 1.011 72 W CA -0.164 57.225 57.345 0.073 0.000 1.832 72 W CB 0.291 29.760 29.460 0.015 0.000 1.151 72 W HN 0.062 nan 8.180 nan 0.000 0.582 73 A N 0.921 123.865 122.820 0.206 0.000 1.969 73 A HA -0.216 4.104 4.320 0.000 0.000 0.218 73 A C 1.906 179.578 177.584 0.146 0.000 1.169 73 A CA 2.141 54.277 52.037 0.166 0.000 0.635 73 A CB -0.505 18.547 19.000 0.087 0.000 0.810 73 A HN 0.330 nan 8.150 nan 0.000 0.445 74 D N -0.285 120.180 120.400 0.109 0.000 2.224 74 D HA -0.058 4.582 4.640 0.000 0.000 0.205 74 D C 0.666 177.033 176.300 0.111 0.000 0.965 74 D CA 0.377 54.423 54.000 0.077 0.000 0.852 74 D CB -0.364 40.452 40.800 0.027 0.000 0.947 74 D HN 0.280 nan 8.370 nan 0.000 0.494 75 I N 1.774 122.467 120.570 0.204 0.000 2.428 75 I HA 0.108 4.278 4.170 0.000 0.000 0.289 75 I C 0.149 176.347 176.117 0.136 0.000 1.019 75 I CA -0.409 61.022 61.300 0.217 0.000 1.351 75 I CB 1.041 39.302 38.000 0.436 0.000 1.412 75 I HN -0.145 nan 8.210 nan 0.000 0.513 76 D N 8.440 128.849 120.400 0.016 0.000 2.359 76 D HA 0.260 4.900 4.640 0.000 0.000 0.230 76 D C -2.045 174.126 176.300 -0.214 0.000 1.118 76 D CA -1.110 52.851 54.000 -0.065 0.000 0.844 76 D CB 1.380 42.157 40.800 -0.038 0.000 1.059 76 D HN 0.255 nan 8.370 nan 0.000 0.493 77 P HA -0.018 nan 4.420 nan 0.000 0.266 77 P C -0.400 176.728 177.300 -0.287 0.000 1.195 77 P CA -0.236 62.497 63.100 -0.612 0.000 0.768 77 P CB 1.004 32.242 31.700 -0.770 0.000 0.838 78 V N 5.655 125.425 119.914 -0.239 0.000 2.347 78 V HA 0.316 4.436 4.120 0.000 0.000 0.280 78 V C -1.696 174.347 176.094 -0.085 0.000 1.021 78 V CA -1.837 60.385 62.300 -0.131 0.000 0.847 78 V CB 1.326 33.080 31.823 -0.115 0.000 0.990 78 V HN 0.609 nan 8.190 nan 0.000 0.444 79 P HA 0.270 nan 4.420 nan 0.000 0.282 79 P C -1.155 176.148 177.300 0.005 0.000 1.259 79 P CA -0.669 62.424 63.100 -0.012 0.000 0.826 79 P CB 1.402 33.099 31.700 -0.004 0.000 1.064 80 Q N 2.040 121.856 119.800 0.027 0.000 2.243 80 Q HA 0.298 4.638 4.340 0.000 0.000 0.252 80 Q C -1.037 174.983 176.000 0.033 0.000 0.909 80 Q CA -0.480 55.344 55.803 0.034 0.000 0.922 80 Q CB 0.304 29.073 28.738 0.051 0.000 1.215 80 Q HN 0.404 nan 8.270 nan 0.000 0.427 81 N N 2.203 120.918 118.700 0.026 0.000 2.519 81 N HA 0.211 4.951 4.740 0.000 0.000 0.286 81 N C -1.352 174.170 175.510 0.020 0.000 1.079 81 N CA -0.692 52.371 53.050 0.022 0.000 0.878 81 N CB 1.585 40.080 38.487 0.014 0.000 1.375 81 N HN 0.430 nan 8.380 nan 0.000 0.514 82 D N 1.440 121.852 120.400 0.020 0.000 2.319 82 D HA 0.181 4.821 4.640 0.000 0.000 0.230 82 D C 1.001 177.307 176.300 0.010 0.000 1.094 82 D CA 0.774 54.783 54.000 0.015 0.000 0.856 82 D CB -0.168 40.640 40.800 0.013 0.000 0.915 82 D HN 0.868 nan 8.370 nan 0.000 0.517 83 G N 2.216 111.022 108.800 0.010 0.000 2.741 83 G HA2 -0.236 3.724 3.960 0.000 0.000 0.222 83 G HA3 -0.236 3.724 3.960 0.000 0.000 0.222 83 G C -1.343 173.560 174.900 0.005 0.000 1.364 83 G CA -0.217 44.888 45.100 0.007 0.000 0.866 83 G HN 0.033 nan 8.290 nan 0.000 0.555 84 P HA 0.038 nan 4.420 nan 0.000 0.215 84 P C 0.783 178.082 177.300 -0.000 0.000 1.153 84 P CA 1.759 64.859 63.100 0.002 0.000 0.853 84 P CB 0.020 31.721 31.700 0.001 0.000 0.788 85 S N 1.656 117.355 115.700 -0.001 0.000 2.406 85 S HA 0.333 4.803 4.470 0.000 0.000 0.224 85 S C -2.302 172.295 174.600 -0.005 0.000 1.426 85 S CA -0.916 57.282 58.200 -0.004 0.000 1.179 85 S CB 0.931 64.129 63.200 -0.004 0.000 1.042 85 S HN 0.188 nan 8.310 nan 0.000 0.479 86 P HA 0.303 nan 4.420 nan 0.000 0.271 86 P C -0.804 176.488 177.300 -0.014 0.000 1.216 86 P CA -0.308 62.787 63.100 -0.008 0.000 0.776 86 P CB 0.857 32.551 31.700 -0.010 0.000 0.881 87 V N 2.893 122.799 119.914 -0.013 0.000 2.513 87 V HA 0.112 4.232 4.120 0.000 0.000 0.299 87 V C 0.628 176.709 176.094 -0.023 0.000 1.035 87 V CA -0.797 61.493 62.300 -0.016 0.000 0.889 87 V CB 1.593 33.410 31.823 -0.010 0.000 0.988 87 V HN 0.481 nan 8.190 nan 0.000 0.440 88 V N 2.632 122.528 119.914 -0.031 0.000 5.691 88 V HA -0.224 3.896 4.120 0.000 0.000 0.288 88 V C 0.539 176.598 176.094 -0.058 0.000 0.615 88 V CA 1.321 63.596 62.300 -0.041 0.000 0.619 88 V CB -1.698 30.108 31.823 -0.029 0.000 0.296 88 V HN 1.117 nan 8.190 nan 0.000 0.834 89 Q N 1.036 120.795 119.800 -0.068 0.000 2.295 89 Q HA 0.565 4.905 4.340 0.000 0.000 0.259 89 Q C -0.189 175.711 176.000 -0.167 0.000 0.976 89 Q CA -0.507 55.241 55.803 -0.092 0.000 0.923 89 Q CB 0.896 29.593 28.738 -0.068 0.000 1.185 89 Q HN 0.756 nan 8.270 nan 0.000 0.410 90 I N 5.492 125.902 120.570 -0.267 0.000 2.353 90 I HA 0.207 4.377 4.170 0.000 0.000 0.293 90 I C 0.030 175.735 176.117 -0.686 0.000 0.992 90 I CA -1.135 59.876 61.300 -0.481 0.000 1.268 90 I CB 0.944 38.570 38.000 -0.624 0.000 1.387 90 I HN 0.629 nan 8.210 nan 0.000 0.478 91 I N 4.413 124.663 120.570 -0.534 0.000 2.441 91 I HA 0.336 4.506 4.170 0.000 0.000 0.287 91 I C -1.032 174.748 176.117 -0.562 0.000 1.049 91 I CA 0.064 61.115 61.300 -0.415 0.000 1.381 91 I CB 0.018 37.893 38.000 -0.207 0.000 1.409 91 I HN 0.287 nan 8.210 nan 0.000 0.523 92 Y N 3.472 123.686 120.300 -0.143 0.000 2.409 92 Y HA 0.569 5.119 4.550 0.000 0.000 0.339 92 Y C 0.916 176.796 175.900 -0.033 0.000 1.033 92 Y CA -0.868 57.129 58.100 -0.173 0.000 1.094 92 Y CB 1.981 40.348 38.460 -0.154 0.000 1.210 92 Y HN 0.830 nan 8.280 nan 0.000 0.456 93 S N 0.296 116.117 115.700 0.203 0.000 2.600 93 S HA 0.043 4.513 4.470 0.000 0.000 0.265 93 S C 1.043 175.767 174.600 0.206 0.000 1.325 93 S CA -0.469 57.832 58.200 0.168 0.000 1.002 93 S CB 1.300 64.596 63.200 0.160 0.000 0.921 93 S HN 0.845 nan 8.310 nan 0.000 0.554 94 E N 1.048 121.339 120.200 0.151 0.000 2.058 94 E HA -0.186 4.164 4.350 0.000 0.000 0.194 94 E C 1.961 178.665 176.600 0.173 0.000 0.997 94 E CA 1.810 58.298 56.400 0.147 0.000 0.801 94 E CB -0.218 29.551 29.700 0.114 0.000 0.746 94 E HN 0.743 nan 8.360 nan 0.000 0.450 95 K N -0.874 119.627 120.400 0.167 0.000 2.032 95 K HA -0.185 4.135 4.320 0.000 0.000 0.209 95 K C 2.143 178.840 176.600 0.161 0.000 1.048 95 K CA 1.576 57.957 56.287 0.157 0.000 0.927 95 K CB -0.384 32.161 32.500 0.074 0.000 0.712 95 K HN 0.190 nan 8.250 nan 0.000 0.441 96 F N 1.342 121.331 119.950 0.065 0.000 2.075 96 F HA -0.209 4.318 4.527 0.000 0.000 0.297 96 F C 2.655 178.473 175.800 0.029 0.000 1.113 96 F CA 1.587 59.618 58.000 0.053 0.000 1.218 96 F CB -0.072 38.977 39.000 0.081 0.000 0.984 96 F HN -0.026 nan 8.300 nan 0.000 0.472 97 R N 0.273 120.985 120.500 0.354 0.000 2.120 97 R HA -0.218 4.122 4.340 0.000 0.000 0.234 97 R C 1.924 178.319 176.300 0.158 0.000 1.123 97 R CA 2.066 58.297 56.100 0.219 0.000 0.975 97 R CB -0.643 29.776 30.300 0.199 0.000 0.866 97 R HN 0.437 nan 8.270 nan 0.000 0.446 98 D N -0.622 119.871 120.400 0.155 0.000 2.097 98 D HA -0.139 4.501 4.640 0.000 0.000 0.195 98 D C 1.830 178.170 176.300 0.067 0.000 0.989 98 D CA 1.499 55.595 54.000 0.160 0.000 0.827 98 D CB 0.116 41.021 40.800 0.176 0.000 0.966 98 D HN 0.060 nan 8.370 nan 0.000 0.456 99 V N -0.228 119.639 119.914 -0.079 0.000 2.287 99 V HA -0.258 3.862 4.120 0.000 0.000 0.248 99 V C 1.997 177.819 176.094 -0.454 0.000 1.053 99 V CA 1.695 63.750 62.300 -0.408 0.000 1.027 99 V CB -0.794 30.742 31.823 -0.479 0.000 0.646 99 V HN 0.336 nan 8.190 nan 0.000 0.447 100 Y N 0.083 120.253 120.300 -0.217 0.000 2.439 100 Y HA -0.115 4.435 4.550 0.000 0.000 0.292 100 Y C 2.428 178.302 175.900 -0.043 0.000 1.130 100 Y CA 1.231 59.256 58.100 -0.125 0.000 1.254 100 Y CB -0.217 38.145 38.460 -0.163 0.000 1.000 100 Y HN 0.309 nan 8.280 nan 0.000 0.554 101 D N -1.237 119.192 120.400 0.048 0.000 2.178 101 D HA -0.180 4.460 4.640 0.000 0.000 0.202 101 D C 1.470 177.653 176.300 -0.195 0.000 0.974 101 D CA 1.409 55.385 54.000 -0.041 0.000 0.841 101 D CB -0.190 40.588 40.800 -0.037 0.000 0.953 101 D HN 0.375 nan 8.370 nan 0.000 0.478 102 Y N -0.684 119.481 120.300 -0.225 0.000 2.448 102 Y HA -0.014 4.536 4.550 -0.000 0.000 0.289 102 Y C 1.957 177.679 175.900 -0.296 0.000 1.114 102 Y CA 0.081 57.996 58.100 -0.308 0.000 1.235 102 Y CB -0.275 37.816 38.460 -0.616 0.000 1.045 102 Y HN -0.102 nan 8.280 nan 0.000 0.554 103 F N 0.871 120.624 119.950 -0.327 0.000 2.134 103 F HA -0.160 4.367 4.527 0.000 0.000 0.299 103 F C 2.298 177.956 175.800 -0.236 0.000 1.097 103 F CA 1.490 59.287 58.000 -0.339 0.000 1.264 103 F CB -0.290 38.403 39.000 -0.511 0.000 1.001 103 F HN -0.197 nan 8.300 nan 0.000 0.479 104 R N 0.051 120.428 120.500 -0.206 0.000 2.091 104 R HA -0.153 4.187 4.340 0.000 0.000 0.238 104 R C 2.498 178.622 176.300 -0.294 0.000 1.136 104 R CA 1.359 57.314 56.100 -0.243 0.000 0.959 104 R CB -0.773 29.480 30.300 -0.079 0.000 0.856 104 R HN 0.415 nan 8.270 nan 0.000 0.437 105 A N 0.142 122.818 122.820 -0.238 0.000 1.858 105 A HA -0.137 4.183 4.320 0.000 0.000 0.216 105 A C 2.287 179.774 177.584 -0.162 0.000 1.190 105 A CA 1.576 53.507 52.037 -0.177 0.000 0.617 105 A CB -0.679 18.223 19.000 -0.165 0.000 0.827 105 A HN 0.159 nan 8.150 nan 0.000 0.443 106 V N 0.013 119.822 119.914 -0.174 0.000 2.343 106 V HA -0.242 3.878 4.120 0.000 0.000 0.247 106 V C 2.545 178.405 176.094 -0.390 0.000 1.051 106 V CA 1.838 64.055 62.300 -0.138 0.000 1.036 106 V CB -0.630 31.191 31.823 -0.004 0.000 0.654 106 V HN 0.557 nan 8.190 nan 0.000 0.451 107 L N -0.476 120.292 121.223 -0.757 0.000 2.005 107 L HA -0.246 4.094 4.340 0.000 0.000 0.207 107 L C 2.679 179.304 176.870 -0.408 0.000 1.072 107 L CA 2.145 56.460 54.840 -0.876 0.000 0.744 107 L CB -0.535 40.941 42.059 -0.973 0.000 0.895 107 L HN 0.421 nan 8.230 nan 0.000 0.433 108 Q N 0.207 119.830 119.800 -0.295 0.000 2.197 108 Q HA -0.223 4.117 4.340 0.000 0.000 0.207 108 Q C 1.735 177.676 176.000 -0.099 0.000 0.984 108 Q CA 1.570 57.278 55.803 -0.158 0.000 0.869 108 Q CB 0.138 28.799 28.738 -0.127 0.000 0.906 108 Q HN 0.444 nan 8.270 nan 0.000 0.426 109 R N -0.126 120.317 120.500 -0.095 0.000 2.362 109 R HA 0.048 4.388 4.340 0.000 0.000 0.227 109 R C -0.128 176.175 176.300 0.006 0.000 0.905 109 R CA 0.441 56.522 56.100 -0.031 0.000 1.067 109 R CB 0.332 30.624 30.300 -0.013 0.000 1.078 109 R HN 0.160 nan 8.270 nan 0.000 0.516 110 D N 2.955 123.352 120.400 -0.006 0.000 2.701 110 D HA -0.207 4.433 4.640 0.000 0.000 0.235 110 D C -0.458 175.954 176.300 0.186 0.000 1.155 110 D CA 0.799 54.872 54.000 0.121 0.000 0.649 110 D CB -0.808 40.059 40.800 0.111 0.000 1.050 110 D HN 0.440 nan 8.370 nan 0.000 0.425 111 E N 0.702 121.016 120.200 0.189 0.000 2.220 111 E HA -0.008 4.342 4.350 0.000 0.000 0.272 111 E C 0.159 176.889 176.600 0.216 0.000 1.099 111 E CA -0.352 56.150 56.400 0.170 0.000 0.907 111 E CB 0.402 30.186 29.700 0.140 0.000 1.022 111 E HN 0.075 nan 8.360 nan 0.000 0.428 112 R N 3.376 123.935 120.500 0.097 0.000 4.496 112 R HA 0.104 4.444 4.340 0.000 0.000 0.211 112 R C -0.179 176.118 176.300 -0.005 0.000 1.738 112 R CA -0.107 55.998 56.100 0.009 0.000 1.528 112 R CB -0.549 29.733 30.300 -0.029 0.000 1.414 112 R HN 0.426 nan 8.270 nan 0.000 0.812 113 S N -1.307 114.417 115.700 0.040 0.000 2.718 113 S HA 0.323 4.793 4.470 0.000 0.000 0.300 113 S C 0.905 175.535 174.600 0.051 0.000 1.117 113 S CA -0.854 57.358 58.200 0.019 0.000 1.002 113 S CB 2.361 65.561 63.200 0.000 0.000 1.092 113 S HN 0.142 nan 8.310 nan 0.000 0.542 114 E N 0.941 121.158 120.200 0.029 0.000 2.152 114 E HA -0.106 4.244 4.350 0.000 0.000 0.192 114 E C 2.208 178.914 176.600 0.175 0.000 0.983 114 E CA 0.893 57.342 56.400 0.081 0.000 0.818 114 E CB -0.173 29.547 29.700 0.033 0.000 0.758 114 E HN 0.814 nan 8.360 nan 0.000 0.467 115 R N 0.133 120.697 120.500 0.107 0.000 2.115 115 R HA 0.086 4.426 4.340 0.000 0.000 0.226 115 R C 2.215 178.792 176.300 0.462 0.000 1.100 115 R CA 1.257 57.472 56.100 0.192 0.000 0.980 115 R CB -0.457 29.703 30.300 -0.233 0.000 0.875 115 R HN -0.005 nan 8.270 nan 0.000 0.445 116 A N 1.190 124.241 122.820 0.384 0.000 1.930 116 A HA -0.118 4.202 4.320 0.000 0.000 0.217 116 A C 1.981 179.785 177.584 0.367 0.000 1.175 116 A CA 0.982 53.308 52.037 0.482 0.000 0.627 116 A CB -0.669 18.598 19.000 0.443 0.000 0.815 116 A HN 0.448 nan 8.150 nan 0.000 0.443 117 F N 0.942 120.960 119.950 0.113 0.000 2.126 117 F HA -0.148 4.379 4.527 0.000 0.000 0.299 117 F C 2.077 177.887 175.800 0.017 0.000 1.096 117 F CA 2.098 60.104 58.000 0.011 0.000 1.255 117 F CB -0.170 38.799 39.000 -0.051 0.000 0.997 117 F HN 0.131 nan 8.300 nan 0.000 0.479 118 K N -0.283 120.156 120.400 0.066 0.000 2.148 118 K HA -0.139 4.181 4.320 0.000 0.000 0.204 118 K C 1.930 178.529 176.600 -0.002 0.000 1.050 118 K CA 1.234 57.503 56.287 -0.030 0.000 0.942 118 K CB -0.476 32.127 32.500 0.172 0.000 0.724 118 K HN 0.275 nan 8.250 nan 0.000 0.446 119 L N 1.576 122.872 121.223 0.122 0.000 2.141 119 L HA -0.151 4.189 4.340 0.000 0.000 0.209 119 L C 2.292 179.058 176.870 -0.172 0.000 1.094 119 L CA 2.046 56.879 54.840 -0.013 0.000 0.763 119 L CB -0.932 41.112 42.059 -0.024 0.000 0.908 119 L HN 0.270 nan 8.230 nan 0.000 0.437 120 T N -3.187 111.278 114.554 -0.148 0.000 2.915 120 T HA -0.230 4.120 4.350 0.000 0.000 0.269 120 T C 2.097 176.543 174.700 -0.424 0.000 1.071 120 T CA 1.205 63.137 62.100 -0.279 0.000 1.132 120 T CB -0.554 68.190 68.868 -0.207 0.000 0.878 120 T HN 0.420 nan 8.240 nan 0.000 0.479 121 R N 1.051 121.303 120.500 -0.414 0.000 2.096 121 R HA -0.119 4.221 4.340 0.000 0.000 0.235 121 R C 1.707 177.864 176.300 -0.239 0.000 1.127 121 R CA 1.842 57.729 56.100 -0.355 0.000 0.968 121 R CB -0.314 29.771 30.300 -0.358 0.000 0.861 121 R HN 0.397 nan 8.270 nan 0.000 0.440 122 D N 0.055 120.320 120.400 -0.224 0.000 2.123 122 D HA -0.062 4.578 4.640 0.000 0.000 0.200 122 D C 1.716 177.803 176.300 -0.356 0.000 0.976 122 D CA 1.319 55.196 54.000 -0.206 0.000 0.831 122 D CB -0.219 40.519 40.800 -0.104 0.000 0.974 122 D HN 0.318 nan 8.370 nan 0.000 0.469 123 A N 0.852 123.356 122.820 -0.527 0.000 1.933 123 A HA -0.139 4.181 4.320 0.000 0.000 0.218 123 A C 2.344 179.664 177.584 -0.439 0.000 1.175 123 A CA 0.897 52.490 52.037 -0.741 0.000 0.628 123 A CB -0.695 17.637 19.000 -1.114 0.000 0.814 123 A HN 0.192 nan 8.150 nan 0.000 0.444 124 I N -0.853 119.456 120.570 -0.436 0.000 2.315 124 I HA -0.213 3.957 4.170 0.000 0.000 0.248 124 I C 2.537 178.553 176.117 -0.167 0.000 1.117 124 I CA 1.596 62.677 61.300 -0.365 0.000 1.404 124 I CB -0.255 37.417 38.000 -0.547 0.000 1.071 124 I HN 0.535 nan 8.210 nan 0.000 0.419 125 E N 1.286 121.394 120.200 -0.155 0.000 2.153 125 E HA -0.200 4.150 4.350 0.000 0.000 0.194 125 E C 2.312 178.870 176.600 -0.069 0.000 0.988 125 E CA 0.980 57.329 56.400 -0.085 0.000 0.811 125 E CB 0.088 29.738 29.700 -0.084 0.000 0.746 125 E HN 0.477 nan 8.360 nan 0.000 0.466 126 L N -0.026 121.113 121.223 -0.141 0.000 2.179 126 L HA -0.017 4.323 4.340 0.000 0.000 0.208 126 L C 0.808 177.733 176.870 0.093 0.000 1.096 126 L CA 0.484 55.249 54.840 -0.125 0.000 0.779 126 L CB 0.074 41.761 42.059 -0.620 0.000 0.922 126 L HN 0.099 nan 8.230 nan 0.000 0.443 127 N N -0.814 117.915 118.700 0.048 0.000 2.932 127 N HA 0.204 4.944 4.740 0.000 0.000 0.242 127 N C 0.031 175.595 175.510 0.090 0.000 1.351 127 N CA 0.159 53.281 53.050 0.119 0.000 0.785 127 N CB 1.172 39.750 38.487 0.152 0.000 1.501 127 N HN 0.009 nan 8.380 nan 0.000 0.584 128 A N 1.923 124.827 122.820 0.140 0.000 2.209 128 A HA 0.264 4.584 4.320 0.000 0.000 0.212 128 A C 1.614 179.450 177.584 0.420 0.000 1.158 128 A CA 1.231 53.446 52.037 0.297 0.000 0.742 128 A CB -0.186 18.977 19.000 0.271 0.000 0.790 128 A HN 0.657 nan 8.150 nan 0.000 0.472 129 A N -0.408 122.569 122.820 0.262 0.000 2.275 129 A HA 0.125 4.445 4.320 0.000 0.000 0.212 129 A C 0.874 178.619 177.584 0.269 0.000 1.201 129 A CA -0.190 52.003 52.037 0.261 0.000 0.843 129 A CB -0.304 18.810 19.000 0.191 0.000 0.873 129 A HN 0.362 nan 8.150 nan 0.000 0.492 130 N N 0.983 119.808 118.700 0.210 0.000 2.448 130 N HA 0.103 4.843 4.740 0.000 0.000 0.250 130 N C 0.770 176.385 175.510 0.175 0.000 1.136 130 N CA -0.294 52.790 53.050 0.057 0.000 0.953 130 N CB 0.170 38.619 38.487 -0.063 0.000 1.251 130 N HN 0.515 nan 8.380 nan 0.000 0.502 131 Y N 1.890 122.371 120.300 0.301 0.000 2.256 131 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 131 Y C 1.816 177.942 175.900 0.376 0.000 1.155 131 Y CA 1.009 59.323 58.100 0.358 0.000 1.203 131 Y CB -0.963 37.625 38.460 0.215 0.000 0.980 131 Y HN 0.214 nan 8.280 nan 0.000 0.530 132 T N 0.640 115.121 114.554 -0.121 0.000 2.746 132 T HA -0.159 4.191 4.350 0.000 0.000 0.267 132 T C 2.058 176.966 174.700 0.347 0.000 1.039 132 T CA 1.757 63.962 62.100 0.174 0.000 1.142 132 T CB -0.684 68.207 68.868 0.039 0.000 0.866 132 T HN 0.295 nan 8.240 nan 0.000 0.444 133 V N -0.144 119.856 119.914 0.144 0.000 2.287 133 V HA -0.189 3.931 4.120 0.000 0.000 0.248 133 V C 2.083 178.228 176.094 0.085 0.000 1.053 133 V CA 1.513 63.811 62.300 -0.004 0.000 1.027 133 V CB -0.738 30.782 31.823 -0.504 0.000 0.646 133 V HN 0.613 nan 8.190 nan 0.000 0.447 134 W N -0.637 120.761 121.300 0.163 0.000 2.374 134 W HA -0.154 4.506 4.660 -0.000 0.000 0.288 134 W C 2.630 179.332 176.519 0.306 0.000 1.218 134 W CA 1.556 58.993 57.345 0.153 0.000 1.245 134 W CB -0.483 29.055 29.460 0.131 0.000 1.126 134 W HN 0.386 nan 8.180 nan 0.000 0.545 135 H N -1.021 118.358 119.070 0.514 0.000 2.326 135 H HA -0.228 4.328 4.556 -0.000 0.000 0.301 135 H C 1.955 177.549 175.328 0.443 0.000 1.081 135 H CA 2.003 58.325 56.048 0.458 0.000 1.334 135 H CB -0.932 29.083 29.762 0.422 0.000 1.385 135 H HN 0.080 nan 8.280 nan 0.000 0.504 136 F N 1.505 121.533 119.950 0.130 0.000 2.126 136 F HA -0.123 4.404 4.527 0.000 0.000 0.299 136 F C 2.806 178.676 175.800 0.117 0.000 1.096 136 F CA 1.869 59.900 58.000 0.051 0.000 1.255 136 F CB -0.461 38.651 39.000 0.187 0.000 0.997 136 F HN 0.133 nan 8.300 nan 0.000 0.479 137 R N 0.212 120.823 120.500 0.186 0.000 2.105 137 R HA -0.157 4.183 4.340 0.000 0.000 0.239 137 R C 2.414 178.857 176.300 0.239 0.000 1.135 137 R CA 1.501 57.684 56.100 0.139 0.000 0.967 137 R CB -0.215 30.133 30.300 0.080 0.000 0.861 137 R HN 0.262 nan 8.270 nan 0.000 0.442 138 R N -0.307 120.379 120.500 0.311 0.000 2.092 138 R HA -0.053 4.287 4.340 0.000 0.000 0.231 138 R C 2.279 178.740 176.300 0.268 0.000 1.119 138 R CA 1.266 57.617 56.100 0.418 0.000 0.970 138 R CB -0.158 30.409 30.300 0.444 0.000 0.864 138 R HN 0.100 nan 8.270 nan 0.000 0.440 139 V N 1.682 121.609 119.914 0.022 0.000 2.295 139 V HA -0.251 3.869 4.120 0.000 0.000 0.246 139 V C 2.311 178.322 176.094 -0.138 0.000 1.049 139 V CA 1.714 63.963 62.300 -0.085 0.000 1.024 139 V CB -0.394 31.306 31.823 -0.204 0.000 0.648 139 V HN 0.291 nan 8.190 nan 0.000 0.447 140 L N -0.889 120.192 121.223 -0.237 0.000 2.046 140 L HA -0.173 4.167 4.340 0.000 0.000 0.208 140 L C 2.418 179.183 176.870 -0.174 0.000 1.077 140 L CA 1.357 56.063 54.840 -0.224 0.000 0.747 140 L CB -0.576 41.379 42.059 -0.173 0.000 0.896 140 L HN 0.298 nan 8.230 nan 0.000 0.432 141 L N -0.058 121.147 121.223 -0.030 0.000 2.079 141 L HA -0.292 4.048 4.340 0.000 0.000 0.210 141 L C 3.340 180.130 176.870 -0.135 0.000 1.081 141 L CA 1.739 56.550 54.840 -0.047 0.000 0.752 141 L CB -0.783 41.436 42.059 0.268 0.000 0.896 141 L HN 0.320 nan 8.230 nan 0.000 0.433 142 R N -0.536 119.880 120.500 -0.140 0.000 2.057 142 R HA -0.051 4.289 4.340 0.000 0.000 0.224 142 R C 2.250 178.438 176.300 -0.188 0.000 1.136 142 R CA 1.427 57.384 56.100 -0.239 0.000 0.968 142 R CB -1.505 28.644 30.300 -0.251 0.000 0.863 142 R HN 0.268 nan 8.270 nan 0.000 0.433 143 S N 1.262 116.869 115.700 -0.155 0.000 2.365 143 S HA -0.073 4.397 4.470 0.000 0.000 0.225 143 S C 1.866 176.376 174.600 -0.150 0.000 1.039 143 S CA 1.688 59.807 58.200 -0.135 0.000 1.033 143 S CB -0.252 62.875 63.200 -0.123 0.000 0.887 143 S HN 0.466 nan 8.310 nan 0.000 0.447 144 L N 0.899 122.004 121.223 -0.197 0.000 2.591 144 L HA 0.183 4.523 4.340 0.000 0.000 0.228 144 L C 0.200 176.943 176.870 -0.211 0.000 1.133 144 L CA 0.041 54.752 54.840 -0.214 0.000 0.880 144 L CB -0.585 41.292 42.059 -0.304 0.000 1.033 144 L HN 0.270 nan 8.230 nan 0.000 0.450 145 Q N 1.189 120.871 119.800 -0.197 0.000 2.431 145 Q HA -0.171 4.169 4.340 0.000 0.000 0.344 145 Q C -0.331 175.564 176.000 -0.175 0.000 1.384 145 Q CA 0.568 56.266 55.803 -0.175 0.000 0.984 145 Q CB -0.838 27.817 28.738 -0.139 0.000 1.204 145 Q HN 0.359 nan 8.270 nan 0.000 0.392 146 K N 0.976 121.246 120.400 -0.217 0.000 2.219 146 K HA 0.104 4.424 4.320 0.000 0.000 0.258 146 K C 0.127 176.664 176.600 -0.105 0.000 1.008 146 K CA -0.489 55.669 56.287 -0.216 0.000 0.928 146 K CB 0.437 32.721 32.500 -0.361 0.000 0.983 146 K HN 0.140 nan 8.250 nan 0.000 0.484 147 D N 2.179 122.535 120.400 -0.074 0.000 2.363 147 D HA -0.016 4.624 4.640 0.000 0.000 0.263 147 D C 0.966 177.277 176.300 0.019 0.000 1.258 147 D CA 0.156 54.141 54.000 -0.026 0.000 0.907 147 D CB 0.290 41.077 40.800 -0.022 0.000 1.107 147 D HN 0.353 nan 8.370 nan 0.000 0.495 148 L N 2.880 124.128 121.223 0.042 0.000 2.275 148 L HA -0.147 4.193 4.340 0.000 0.000 0.215 148 L C 2.059 178.971 176.870 0.069 0.000 1.119 148 L CA 0.617 55.514 54.840 0.094 0.000 0.790 148 L CB -0.194 41.949 42.059 0.139 0.000 0.919 148 L HN 0.431 nan 8.230 nan 0.000 0.443 149 Q N 0.033 119.857 119.800 0.039 0.000 2.224 149 Q HA -0.184 4.156 4.340 0.000 0.000 0.203 149 Q C 2.255 178.271 176.000 0.027 0.000 0.970 149 Q CA 1.487 57.304 55.803 0.022 0.000 0.865 149 Q CB -0.006 28.738 28.738 0.010 0.000 0.922 149 Q HN 0.313 nan 8.270 nan 0.000 0.445 150 E N -0.364 119.859 120.200 0.038 0.000 2.107 150 E HA -0.160 4.190 4.350 0.000 0.000 0.191 150 E C 1.696 178.352 176.600 0.095 0.000 0.982 150 E CA 1.186 57.615 56.400 0.048 0.000 0.809 150 E CB -0.125 29.595 29.700 0.033 0.000 0.756 150 E HN 0.538 nan 8.360 nan 0.000 0.459 151 E N -0.278 119.997 120.200 0.125 0.000 2.204 151 E HA -0.108 4.242 4.350 0.000 0.000 0.194 151 E C 1.998 178.708 176.600 0.184 0.000 0.989 151 E CA 1.371 57.900 56.400 0.215 0.000 0.824 151 E CB -0.258 29.593 29.700 0.251 0.000 0.756 151 E HN 0.309 nan 8.360 nan 0.000 0.477 152 M N 0.556 120.198 119.600 0.070 0.000 2.175 152 M HA -0.106 4.374 4.480 0.000 0.000 0.264 152 M C 1.562 177.829 176.300 -0.055 0.000 1.063 152 M CA 1.120 56.402 55.300 -0.030 0.000 1.119 152 M CB -0.917 31.647 32.600 -0.061 0.000 1.377 152 M HN 0.174 nan 8.290 nan 0.000 0.415 153 N N -0.327 118.377 118.700 0.007 0.000 2.142 153 N HA -0.187 4.553 4.740 0.000 0.000 0.186 153 N C 1.701 177.235 175.510 0.040 0.000 1.023 153 N CA 1.146 54.197 53.050 0.002 0.000 0.852 153 N CB -0.657 37.849 38.487 0.032 0.000 0.998 153 N HN 0.373 nan 8.380 nan 0.000 0.424 154 Y N 1.604 121.891 120.300 -0.023 0.000 2.070 154 Y HA -0.157 4.393 4.550 0.000 0.000 0.280 154 Y C 2.332 178.225 175.900 -0.012 0.000 1.148 154 Y CA 1.194 59.294 58.100 -0.001 0.000 1.125 154 Y CB -0.689 37.796 38.460 0.043 0.000 0.975 154 Y HN -0.083 nan 8.280 nan 0.000 0.492 155 I N 0.434 120.966 120.570 -0.063 0.000 2.361 155 I HA -0.276 3.894 4.170 0.000 0.000 0.251 155 I C 2.206 178.110 176.117 -0.356 0.000 1.133 155 I CA 1.204 62.367 61.300 -0.229 0.000 1.413 155 I CB -0.630 37.329 38.000 -0.068 0.000 1.073 155 I HN 0.389 nan 8.210 nan 0.000 0.424 156 I N 0.080 120.444 120.570 -0.343 0.000 2.286 156 I HA -0.296 3.874 4.170 0.000 0.000 0.248 156 I C 2.504 178.519 176.117 -0.170 0.000 1.115 156 I CA 1.330 62.385 61.300 -0.408 0.000 1.392 156 I CB -0.713 37.070 38.000 -0.362 0.000 1.065 156 I HN 0.275 nan 8.210 nan 0.000 0.418 157 A N 1.177 123.901 122.820 -0.160 0.000 1.872 157 A HA -0.128 4.192 4.320 0.000 0.000 0.214 157 A C 2.218 179.706 177.584 -0.160 0.000 1.187 157 A CA 1.015 52.983 52.037 -0.115 0.000 0.614 157 A CB -0.470 18.474 19.000 -0.092 0.000 0.826 157 A HN 0.245 nan 8.150 nan 0.000 0.442 158 I N 0.278 120.683 120.570 -0.276 0.000 2.163 158 I HA -0.261 3.909 4.170 0.000 0.000 0.243 158 I C 2.441 178.428 176.117 -0.215 0.000 1.085 158 I CA 1.517 62.660 61.300 -0.261 0.000 1.347 158 I CB -1.200 36.597 38.000 -0.338 0.000 1.044 158 I HN 0.311 nan 8.210 nan 0.000 0.408 159 I N 0.597 120.998 120.570 -0.281 0.000 2.286 159 I HA -0.277 3.893 4.170 0.000 0.000 0.248 159 I C 2.412 178.432 176.117 -0.163 0.000 1.115 159 I CA 1.262 62.364 61.300 -0.329 0.000 1.392 159 I CB -0.378 37.310 38.000 -0.519 0.000 1.065 159 I HN 0.261 nan 8.210 nan 0.000 0.418 160 E N 0.679 120.835 120.200 -0.074 0.000 2.160 160 E HA -0.247 4.103 4.350 0.000 0.000 0.195 160 E C 2.324 178.899 176.600 -0.042 0.000 0.991 160 E CA 1.594 57.971 56.400 -0.038 0.000 0.810 160 E CB -0.080 29.618 29.700 -0.002 0.000 0.742 160 E HN 0.638 nan 8.360 nan 0.000 0.466 161 E N 0.749 120.916 120.200 -0.055 0.000 2.230 161 E HA -0.049 4.301 4.350 0.000 0.000 0.192 161 E C 0.814 177.397 176.600 -0.030 0.000 0.987 161 E CA 0.636 57.013 56.400 -0.037 0.000 0.841 161 E CB -0.078 29.598 29.700 -0.040 0.000 0.783 161 E HN 0.263 nan 8.360 nan 0.000 0.481 162 Q N -0.380 119.389 119.800 -0.052 0.000 3.230 162 Q HA 0.163 4.503 4.340 0.000 0.000 0.303 162 Q C -2.221 173.751 176.000 -0.047 0.000 0.884 162 Q CA -1.334 54.448 55.803 -0.035 0.000 0.859 162 Q CB 1.998 30.717 28.738 -0.031 0.000 1.432 162 Q HN 0.276 nan 8.270 nan 0.000 0.403 163 P HA -0.135 nan 4.420 nan 0.000 0.231 163 P C 0.403 177.830 177.300 0.212 0.000 1.158 163 P CA 0.839 64.025 63.100 0.144 0.000 0.763 163 P CB 0.437 32.221 31.700 0.140 0.000 0.805 164 K N -0.514 119.907 120.400 0.036 0.000 2.372 164 K HA 0.119 4.439 4.320 0.000 0.000 0.200 164 K C 0.661 177.091 176.600 -0.282 0.000 1.022 164 K CA -0.271 55.974 56.287 -0.069 0.000 1.125 164 K CB -0.132 32.402 32.500 0.057 0.000 0.855 164 K HN 0.136 nan 8.250 nan 0.000 0.524 165 N N 0.581 119.158 118.700 -0.206 0.000 2.444 165 N HA 0.011 4.751 4.740 0.000 0.000 0.271 165 N C 0.546 175.943 175.510 -0.188 0.000 1.069 165 N CA 0.124 53.097 53.050 -0.129 0.000 0.965 165 N CB 0.566 39.024 38.487 -0.049 0.000 1.092 165 N HN -0.066 nan 8.380 nan 0.000 0.476 166 Y N 2.556 122.841 120.300 -0.025 0.000 2.200 166 Y HA -0.160 4.390 4.550 -0.000 0.000 0.290 166 Y C 2.122 178.045 175.900 0.039 0.000 1.137 166 Y CA 1.310 59.449 58.100 0.065 0.000 1.163 166 Y CB 0.128 38.655 38.460 0.111 0.000 0.988 166 Y HN 0.577 nan 8.280 nan 0.000 0.518 167 Q N -0.269 119.599 119.800 0.114 0.000 2.084 167 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 167 Q C 2.536 178.259 176.000 -0.462 0.000 0.978 167 Q CA 1.996 57.735 55.803 -0.107 0.000 0.844 167 Q CB -0.921 27.734 28.738 -0.139 0.000 0.898 167 Q HN 0.547 nan 8.270 nan 0.000 0.426 168 V N -3.300 116.301 119.914 -0.521 0.000 2.427 168 V HA -0.160 3.960 4.120 0.000 0.000 0.248 168 V C 1.570 177.370 176.094 -0.490 0.000 1.051 168 V CA 1.390 63.260 62.300 -0.717 0.000 1.048 168 V CB -0.979 30.485 31.823 -0.598 0.000 0.666 168 V HN 0.353 nan 8.190 nan 0.000 0.456 169 W N 0.222 121.354 121.300 -0.280 0.000 2.436 169 W HA 0.048 4.708 4.660 -0.000 0.000 0.284 169 W C 2.653 179.076 176.519 -0.161 0.000 1.225 169 W CA 1.373 58.586 57.345 -0.221 0.000 1.271 169 W CB -0.488 28.887 29.460 -0.142 0.000 1.114 169 W HN 0.450 nan 8.180 nan 0.000 0.559 170 H N -1.440 117.646 119.070 0.028 0.000 2.357 170 H HA -0.210 4.346 4.556 0.000 0.000 0.301 170 H C 2.094 177.348 175.328 -0.123 0.000 1.082 170 H CA 2.462 58.490 56.048 -0.033 0.000 1.342 170 H CB -0.556 29.205 29.762 -0.002 0.000 1.389 170 H HN 0.157 nan 8.280 nan 0.000 0.511 171 H N 0.361 119.187 119.070 -0.407 0.000 2.319 171 H HA -0.074 4.482 4.556 0.000 0.000 0.299 171 H C 2.611 177.691 175.328 -0.413 0.000 1.092 171 H CA 2.091 57.867 56.048 -0.454 0.000 1.302 171 H CB -0.112 29.328 29.762 -0.537 0.000 1.373 171 H HN 0.240 nan 8.280 nan 0.000 0.497 172 R N 0.296 120.589 120.500 -0.345 0.000 2.096 172 R HA -0.145 4.195 4.340 0.000 0.000 0.235 172 R C 2.538 178.684 176.300 -0.256 0.000 1.127 172 R CA 1.591 57.484 56.100 -0.345 0.000 0.968 172 R CB -0.176 29.878 30.300 -0.411 0.000 0.861 172 R HN 0.335 nan 8.270 nan 0.000 0.440 173 R N 0.064 120.419 120.500 -0.242 0.000 2.081 173 R HA -0.089 4.251 4.340 0.000 0.000 0.235 173 R C 2.084 178.125 176.300 -0.432 0.000 1.131 173 R CA 1.541 57.446 56.100 -0.324 0.000 0.960 173 R CB -0.179 29.809 30.300 -0.520 0.000 0.856 173 R HN 0.101 nan 8.270 nan 0.000 0.436 174 V N 1.533 121.088 119.914 -0.599 0.000 2.332 174 V HA -0.268 3.852 4.120 0.000 0.000 0.248 174 V C 2.399 177.996 176.094 -0.829 0.000 1.055 174 V CA 1.730 63.582 62.300 -0.747 0.000 1.038 174 V CB -0.414 30.838 31.823 -0.952 0.000 0.651 174 V HN 0.355 nan 8.190 nan 0.000 0.450 175 L N -0.497 120.316 121.223 -0.685 0.000 2.017 175 L HA -0.161 4.179 4.340 0.000 0.000 0.208 175 L C 2.483 179.314 176.870 -0.064 0.000 1.073 175 L CA 1.310 55.919 54.840 -0.385 0.000 0.745 175 L CB -0.663 41.215 42.059 -0.301 0.000 0.894 175 L HN 0.207 nan 8.230 nan 0.000 0.432 176 V N -0.255 119.660 119.914 0.001 0.000 2.490 176 V HA -0.267 3.853 4.120 0.000 0.000 0.250 176 V C 2.325 178.630 176.094 0.350 0.000 1.061 176 V CA 1.667 64.077 62.300 0.183 0.000 1.064 176 V CB -0.466 31.554 31.823 0.329 0.000 0.670 176 V HN 0.446 nan 8.190 nan 0.000 0.461 177 E N -1.017 119.383 120.200 0.333 0.000 2.072 177 E HA -0.209 4.141 4.350 0.000 0.000 0.191 177 E C 2.125 178.964 176.600 0.398 0.000 0.985 177 E CA 1.510 58.152 56.400 0.403 0.000 0.801 177 E CB -0.151 29.707 29.700 0.262 0.000 0.750 177 E HN 0.641 nan 8.360 nan 0.000 0.452 178 W N 0.710 122.084 121.300 0.123 0.000 2.355 178 W HA -0.106 4.554 4.660 0.000 0.000 0.309 178 W C 1.963 178.529 176.519 0.077 0.000 1.206 178 W CA 0.772 58.163 57.345 0.077 0.000 1.284 178 W CB -0.916 28.563 29.460 0.031 0.000 1.145 178 W HN 0.117 nan 8.180 nan 0.000 0.502 179 L N 0.425 121.841 121.223 0.322 0.000 2.395 179 L HA -0.054 4.286 4.340 0.000 0.000 0.218 179 L C 1.211 178.186 176.870 0.175 0.000 1.130 179 L CA 0.693 55.648 54.840 0.191 0.000 0.826 179 L CB -0.638 41.495 42.059 0.123 0.000 0.941 179 L HN -0.128 nan 8.230 nan 0.000 0.451 180 K N 0.627 121.185 120.400 0.262 0.000 3.016 180 K HA -0.234 4.086 4.320 0.000 0.000 0.262 180 K C -0.221 176.492 176.600 0.188 0.000 1.043 180 K CA 0.887 57.387 56.287 0.355 0.000 0.761 180 K CB -1.721 30.937 32.500 0.264 0.000 1.230 180 K HN 0.375 nan 8.250 nan 0.000 0.485 181 D N 0.293 120.690 120.400 -0.006 0.000 2.462 181 D HA 0.242 4.882 4.640 0.000 0.000 0.245 181 D C -1.711 174.374 176.300 -0.358 0.000 1.122 181 D CA -1.972 51.937 54.000 -0.152 0.000 0.864 181 D CB 1.252 42.019 40.800 -0.056 0.000 1.098 181 D HN -0.072 nan 8.370 nan 0.000 0.541 182 P HA 0.059 nan 4.420 nan 0.000 0.274 182 P C 0.870 177.987 177.300 -0.305 0.000 1.352 182 P CA -0.019 62.704 63.100 -0.627 0.000 0.947 182 P CB 0.322 31.320 31.700 -1.171 0.000 1.437 183 S N 0.149 115.722 115.700 -0.211 0.000 2.420 183 S HA -0.224 4.247 4.470 0.000 0.000 0.237 183 S C 1.922 176.471 174.600 -0.086 0.000 1.023 183 S CA 1.165 59.290 58.200 -0.124 0.000 0.991 183 S CB -0.912 62.235 63.200 -0.087 0.000 0.792 183 S HN 0.239 nan 8.310 nan 0.000 0.488 184 Q N -0.130 119.623 119.800 -0.078 0.000 2.376 184 Q HA 0.087 4.427 4.340 0.000 0.000 0.206 184 Q C 1.952 177.965 176.000 0.022 0.000 0.921 184 Q CA 0.368 56.151 55.803 -0.033 0.000 0.911 184 Q CB 0.075 28.781 28.738 -0.052 0.000 1.032 184 Q HN 0.480 nan 8.270 nan 0.000 0.510 185 E N 1.276 121.485 120.200 0.014 0.000 2.048 185 E HA -0.222 4.128 4.350 0.000 0.000 0.202 185 E C 2.024 178.690 176.600 0.111 0.000 1.021 185 E CA 1.166 57.641 56.400 0.123 0.000 0.825 185 E CB -0.454 29.292 29.700 0.077 0.000 0.756 185 E HN 0.363 nan 8.360 nan 0.000 0.454 186 L N 0.560 121.772 121.223 -0.020 0.000 2.079 186 L HA -0.202 4.138 4.340 0.000 0.000 0.210 186 L C 2.664 179.464 176.870 -0.117 0.000 1.081 186 L CA 1.555 56.331 54.840 -0.106 0.000 0.752 186 L CB -0.443 41.518 42.059 -0.163 0.000 0.896 186 L HN 0.226 nan 8.230 nan 0.000 0.433 187 E N 0.079 120.253 120.200 -0.045 0.000 2.107 187 E HA -0.242 4.109 4.350 0.000 0.000 0.191 187 E C 2.165 178.775 176.600 0.017 0.000 0.982 187 E CA 0.872 57.254 56.400 -0.030 0.000 0.809 187 E CB -0.080 29.619 29.700 -0.001 0.000 0.756 187 E HN 0.360 nan 8.360 nan 0.000 0.459 188 F N 1.483 121.398 119.950 -0.058 0.000 2.102 188 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 188 F C 1.857 177.639 175.800 -0.029 0.000 1.105 188 F CA 1.491 59.463 58.000 -0.047 0.000 1.239 188 F CB -0.266 38.705 39.000 -0.048 0.000 0.991 188 F HN -0.000 nan 8.300 nan 0.000 0.474 189 I N 0.485 120.940 120.570 -0.192 0.000 2.226 189 I HA -0.290 3.880 4.170 0.000 0.000 0.245 189 I C 2.702 178.630 176.117 -0.316 0.000 1.100 189 I CA 1.217 62.346 61.300 -0.285 0.000 1.374 189 I CB -0.997 36.953 38.000 -0.083 0.000 1.057 189 I HN 0.262 nan 8.210 nan 0.000 0.413 190 A N 0.414 123.087 122.820 -0.245 0.000 1.978 190 A HA -0.237 4.083 4.320 0.000 0.000 0.220 190 A C 1.911 179.425 177.584 -0.116 0.000 1.170 190 A CA 2.014 53.961 52.037 -0.151 0.000 0.636 190 A CB -0.513 18.409 19.000 -0.129 0.000 0.810 190 A HN 0.364 nan 8.150 nan 0.000 0.448 191 D N -0.053 120.244 120.400 -0.171 0.000 2.123 191 D HA -0.086 4.554 4.640 0.000 0.000 0.200 191 D C 1.905 178.093 176.300 -0.187 0.000 0.976 191 D CA 0.830 54.742 54.000 -0.146 0.000 0.831 191 D CB -0.215 40.508 40.800 -0.128 0.000 0.974 191 D HN 0.340 nan 8.370 nan 0.000 0.469 192 I N 0.911 121.289 120.570 -0.320 0.000 2.202 192 I HA -0.164 4.007 4.170 0.000 0.000 0.242 192 I C 2.408 178.431 176.117 -0.156 0.000 1.091 192 I CA 0.696 61.844 61.300 -0.252 0.000 1.368 192 I CB -0.903 36.920 38.000 -0.295 0.000 1.058 192 I HN 0.045 nan 8.210 nan 0.000 0.410 193 L N 0.489 121.592 121.223 -0.200 0.000 2.450 193 L HA -0.163 4.177 4.340 0.000 0.000 0.224 193 L C 2.144 178.980 176.870 -0.058 0.000 1.149 193 L CA 0.667 55.406 54.840 -0.167 0.000 0.816 193 L CB -0.607 41.284 42.059 -0.281 0.000 0.932 193 L HN 0.387 nan 8.230 nan 0.000 0.449 194 N N -0.184 118.484 118.700 -0.054 0.000 2.416 194 N HA -0.108 4.632 4.740 0.000 0.000 0.177 194 N C 1.559 177.063 175.510 -0.010 0.000 1.036 194 N CA 0.683 53.723 53.050 -0.017 0.000 0.901 194 N CB 0.337 38.815 38.487 -0.016 0.000 0.976 194 N HN 0.540 nan 8.380 nan 0.000 0.444 195 Q N -0.854 118.933 119.800 -0.022 0.000 2.339 195 Q HA 0.032 4.372 4.340 0.000 0.000 0.205 195 Q C -0.435 175.572 176.000 0.012 0.000 0.925 195 Q CA 0.548 56.347 55.803 -0.005 0.000 0.898 195 Q CB 0.658 29.388 28.738 -0.014 0.000 1.013 195 Q HN 0.075 nan 8.270 nan 0.000 0.504 196 D N -0.767 119.641 120.400 0.013 0.000 2.337 196 D HA 0.237 4.877 4.640 0.000 0.000 0.238 196 D C -0.360 175.974 176.300 0.057 0.000 1.331 196 D CA -0.220 53.806 54.000 0.042 0.000 0.967 196 D CB 0.938 41.768 40.800 0.051 0.000 1.382 196 D HN 0.039 nan 8.370 nan 0.000 0.549 197 A N 3.283 126.158 122.820 0.093 0.000 2.259 197 A HA -0.063 4.257 4.320 0.000 0.000 0.212 197 A C 1.354 179.158 177.584 0.365 0.000 1.178 197 A CA 0.908 53.050 52.037 0.175 0.000 0.734 197 A CB 0.007 19.103 19.000 0.160 0.000 0.774 197 A HN 0.442 nan 8.150 nan 0.000 0.481 198 K N -0.214 120.351 120.400 0.274 0.000 2.469 198 K HA 0.083 4.403 4.320 0.000 0.000 0.204 198 K C 0.060 176.836 176.600 0.293 0.000 1.047 198 K CA -0.408 56.074 56.287 0.325 0.000 1.072 198 K CB 0.286 32.898 32.500 0.187 0.000 0.863 198 K HN 0.316 nan 8.250 nan 0.000 0.530 199 N N 1.403 120.222 118.700 0.197 0.000 2.417 199 N HA -0.119 4.621 4.740 0.000 0.000 0.272 199 N C 0.499 176.082 175.510 0.123 0.000 1.304 199 N CA 0.493 53.614 53.050 0.118 0.000 0.906 199 N CB 0.287 38.792 38.487 0.030 0.000 1.135 199 N HN 0.184 nan 8.380 nan 0.000 0.483 200 Y N 4.807 125.081 120.300 -0.044 0.000 2.165 200 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 200 Y C 2.123 177.836 175.900 -0.312 0.000 1.155 200 Y CA 1.717 59.739 58.100 -0.130 0.000 1.164 200 Y CB 0.017 38.326 38.460 -0.251 0.000 0.978 200 Y HN 0.713 nan 8.280 nan 0.000 0.513 201 H N -1.193 117.709 119.070 -0.279 0.000 2.352 201 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 201 H C 2.334 176.974 175.328 -1.146 0.000 1.097 201 H CA 1.270 56.832 56.048 -0.811 0.000 1.311 201 H CB -0.687 28.244 29.762 -1.385 0.000 1.377 201 H HN 0.487 nan 8.280 nan 0.000 0.504 202 A N 0.946 123.236 122.820 -0.883 0.000 1.877 202 A HA -0.176 4.144 4.320 0.000 0.000 0.216 202 A C 2.313 179.624 177.584 -0.455 0.000 1.186 202 A CA 1.369 52.948 52.037 -0.763 0.000 0.620 202 A CB -1.234 17.476 19.000 -0.484 0.000 0.822 202 A HN 0.446 nan 8.150 nan 0.000 0.443 203 W N -0.290 120.836 121.300 -0.291 0.000 2.363 203 W HA -0.148 4.512 4.660 -0.000 0.000 0.296 203 W C 2.653 178.996 176.519 -0.295 0.000 1.212 203 W CA 1.423 58.610 57.345 -0.263 0.000 1.260 203 W CB -0.165 29.100 29.460 -0.326 0.000 1.131 203 W HN 0.532 nan 8.180 nan 0.000 0.530 204 Q N -0.367 119.353 119.800 -0.134 0.000 2.050 204 Q HA -0.298 4.042 4.340 0.000 0.000 0.202 204 Q C 2.108 178.128 176.000 0.033 0.000 0.980 204 Q CA 2.077 57.817 55.803 -0.105 0.000 0.840 204 Q CB -0.437 28.239 28.738 -0.103 0.000 0.898 204 Q HN 0.381 nan 8.270 nan 0.000 0.424 205 H N 0.096 119.121 119.070 -0.075 0.000 2.353 205 H HA -0.060 4.496 4.556 0.000 0.000 0.300 205 H C 2.108 177.562 175.328 0.210 0.000 1.090 205 H CA 2.000 58.128 56.048 0.133 0.000 1.327 205 H CB 0.089 29.962 29.762 0.185 0.000 1.383 205 H HN 0.135 nan 8.280 nan 0.000 0.508 206 R N 0.054 120.613 120.500 0.098 0.000 2.081 206 R HA -0.145 4.195 4.340 0.000 0.000 0.235 206 R C 2.260 178.557 176.300 -0.004 0.000 1.131 206 R CA 1.881 57.995 56.100 0.024 0.000 0.960 206 R CB -0.005 30.278 30.300 -0.029 0.000 0.856 206 R HN 0.530 nan 8.270 nan 0.000 0.436 207 Q N -1.105 118.666 119.800 -0.049 0.000 2.119 207 Q HA -0.217 4.123 4.340 0.000 0.000 0.201 207 Q C 1.704 177.728 176.000 0.040 0.000 0.972 207 Q CA 1.581 57.278 55.803 -0.177 0.000 0.847 207 Q CB -0.215 28.157 28.738 -0.610 0.000 0.903 207 Q HN 0.465 nan 8.270 nan 0.000 0.433 208 W N 0.850 122.099 121.300 -0.085 0.000 2.355 208 W HA -0.204 4.456 4.660 0.000 0.000 0.309 208 W C 1.845 178.343 176.519 -0.035 0.000 1.206 208 W CA 1.310 58.631 57.345 -0.039 0.000 1.284 208 W CB -0.424 29.001 29.460 -0.059 0.000 1.145 208 W HN -0.189 nan 8.180 nan 0.000 0.502 209 V N 1.523 121.309 119.914 -0.212 0.000 2.287 209 V HA -0.349 3.771 4.120 0.000 0.000 0.248 209 V C 2.310 178.226 176.094 -0.297 0.000 1.053 209 V CA 2.318 64.396 62.300 -0.369 0.000 1.027 209 V CB -0.980 30.741 31.823 -0.170 0.000 0.646 209 V HN 0.243 nan 8.190 nan 0.000 0.447 210 I N -0.490 119.906 120.570 -0.288 0.000 2.208 210 I HA -0.327 3.843 4.170 0.000 0.000 0.245 210 I C 2.623 178.313 176.117 -0.712 0.000 1.097 210 I CA 1.938 62.935 61.300 -0.504 0.000 1.363 210 I CB -0.284 37.402 38.000 -0.523 0.000 1.051 210 I HN 0.378 nan 8.210 nan 0.000 0.413 211 Q N 0.665 120.204 119.800 -0.434 0.000 2.083 211 Q HA -0.246 4.094 4.340 0.000 0.000 0.198 211 Q C 2.074 177.929 176.000 -0.242 0.000 0.969 211 Q CA 1.447 57.135 55.803 -0.191 0.000 0.838 211 Q CB 0.076 28.886 28.738 0.118 0.000 0.900 211 Q HN 0.250 nan 8.270 nan 0.000 0.436 212 E N -0.483 119.425 120.200 -0.487 0.000 2.110 212 E HA -0.141 4.209 4.350 0.000 0.000 0.193 212 E C 0.328 176.438 176.600 -0.817 0.000 0.988 212 E CA 1.243 57.205 56.400 -0.730 0.000 0.804 212 E CB 0.022 28.946 29.700 -1.293 0.000 0.745 212 E HN 0.432 nan 8.360 nan 0.000 0.458 213 F N -0.175 119.550 119.950 -0.376 0.000 2.668 213 F HA 0.384 4.911 4.527 0.000 0.000 0.301 213 F C 0.317 175.996 175.800 -0.201 0.000 1.106 213 F CA -0.278 57.573 58.000 -0.249 0.000 1.289 213 F CB 0.157 39.006 39.000 -0.252 0.000 1.006 213 F HN -0.176 nan 8.300 nan 0.000 0.535 214 R N 2.002 122.431 120.500 -0.118 0.000 3.127 214 R HA -0.198 4.142 4.340 0.000 0.000 0.247 214 R C -1.253 174.958 176.300 -0.147 0.000 0.896 214 R CA 0.217 56.272 56.100 -0.075 0.000 0.624 214 R CB -1.476 28.902 30.300 0.130 0.000 1.154 214 R HN 0.468 nan 8.270 nan 0.000 0.474 215 L N 1.846 122.823 121.223 -0.410 0.000 3.047 215 L HA 0.203 4.543 4.340 0.000 0.000 0.242 215 L C 0.756 177.461 176.870 -0.276 0.000 1.315 215 L CA -0.551 54.140 54.840 -0.249 0.000 1.042 215 L CB 0.028 41.962 42.059 -0.209 0.000 1.420 215 L HN 0.388 nan 8.230 nan 0.000 0.517 216 W N -0.327 120.961 121.300 -0.021 0.000 2.576 216 W HA -0.038 4.622 4.660 0.000 0.000 0.270 216 W C 1.911 178.413 176.519 -0.029 0.000 1.255 216 W CA -0.074 57.250 57.345 -0.035 0.000 1.314 216 W CB -0.065 29.347 29.460 -0.079 0.000 1.101 216 W HN 0.339 nan 8.180 nan 0.000 0.595 217 D N 0.729 121.234 120.400 0.174 0.000 2.191 217 D HA -0.278 4.362 4.640 0.000 0.000 0.190 217 D C 0.818 177.159 176.300 0.069 0.000 1.007 217 D CA 1.920 55.977 54.000 0.095 0.000 0.865 217 D CB -0.893 39.940 40.800 0.056 0.000 0.929 217 D HN 0.452 nan 8.370 nan 0.000 0.447 218 N N -0.611 118.124 118.700 0.058 0.000 2.184 218 N HA 0.003 4.743 4.740 0.000 0.000 0.206 218 N C 1.225 176.791 175.510 0.093 0.000 1.151 218 N CA -0.150 52.934 53.050 0.056 0.000 0.878 218 N CB 0.690 39.196 38.487 0.030 0.000 1.014 218 N HN -0.026 nan 8.380 nan 0.000 0.512 219 E N 1.278 121.549 120.200 0.117 0.000 2.106 219 E HA -0.094 4.256 4.350 0.000 0.000 0.192 219 E C 1.652 178.367 176.600 0.192 0.000 0.984 219 E CA 0.735 57.247 56.400 0.185 0.000 0.806 219 E CB -0.034 29.796 29.700 0.217 0.000 0.750 219 E HN 0.203 nan 8.360 nan 0.000 0.458 220 L N 0.835 122.127 121.223 0.114 0.000 2.191 220 L HA -0.132 4.208 4.340 0.000 0.000 0.212 220 L C 2.217 179.089 176.870 0.003 0.000 1.103 220 L CA 1.835 56.693 54.840 0.031 0.000 0.769 220 L CB -0.479 41.564 42.059 -0.027 0.000 0.908 220 L HN 0.259 nan 8.230 nan 0.000 0.438 221 Q N -2.127 117.700 119.800 0.046 0.000 2.137 221 Q HA -0.238 4.102 4.340 0.000 0.000 0.198 221 Q C 2.172 178.218 176.000 0.077 0.000 0.960 221 Q CA 1.332 57.157 55.803 0.036 0.000 0.847 221 Q CB -0.249 28.518 28.738 0.048 0.000 0.915 221 Q HN 0.620 nan 8.270 nan 0.000 0.448 222 Y N 0.443 120.748 120.300 0.008 0.000 2.200 222 Y HA -0.193 4.357 4.550 0.000 0.000 0.290 222 Y C 1.958 177.875 175.900 0.030 0.000 1.137 222 Y CA 1.271 59.386 58.100 0.026 0.000 1.163 222 Y CB -0.316 38.173 38.460 0.050 0.000 0.988 222 Y HN -0.089 nan 8.280 nan 0.000 0.518 223 V N 0.563 120.481 119.914 0.007 0.000 2.295 223 V HA -0.301 3.819 4.120 0.000 0.000 0.246 223 V C 2.116 178.084 176.094 -0.210 0.000 1.049 223 V CA 2.305 64.530 62.300 -0.125 0.000 1.024 223 V CB -0.609 31.166 31.823 -0.080 0.000 0.648 223 V HN 0.404 nan 8.190 nan 0.000 0.447 224 D N -0.734 119.572 120.400 -0.156 0.000 2.144 224 D HA -0.213 4.427 4.640 0.000 0.000 0.199 224 D C 2.173 178.410 176.300 -0.105 0.000 0.984 224 D CA 1.452 55.377 54.000 -0.125 0.000 0.834 224 D CB -0.115 40.630 40.800 -0.092 0.000 0.955 224 D HN 0.554 nan 8.370 nan 0.000 0.465 225 Q N 0.401 120.128 119.800 -0.122 0.000 2.079 225 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 225 Q C 2.402 178.306 176.000 -0.159 0.000 0.974 225 Q CA 0.764 56.497 55.803 -0.116 0.000 0.840 225 Q CB -0.057 28.619 28.738 -0.102 0.000 0.898 225 Q HN 0.295 nan 8.270 nan 0.000 0.430 226 L N 0.463 121.530 121.223 -0.260 0.000 2.156 226 L HA -0.120 4.220 4.340 0.000 0.000 0.208 226 L C 2.360 179.135 176.870 -0.157 0.000 1.095 226 L CA 0.458 55.166 54.840 -0.221 0.000 0.770 226 L CB -0.193 41.701 42.059 -0.275 0.000 0.914 226 L HN 0.302 nan 8.230 nan 0.000 0.439 227 L N -0.479 120.625 121.223 -0.199 0.000 2.291 227 L HA -0.161 4.179 4.340 0.000 0.000 0.214 227 L C 2.430 179.241 176.870 -0.098 0.000 1.120 227 L CA 0.968 55.686 54.840 -0.203 0.000 0.799 227 L CB -0.257 41.599 42.059 -0.337 0.000 0.925 227 L HN 0.237 nan 8.230 nan 0.000 0.446 228 K N -0.125 120.229 120.400 -0.076 0.000 2.167 228 K HA -0.086 4.234 4.320 0.000 0.000 0.203 228 K C 1.829 178.413 176.600 -0.026 0.000 1.052 228 K CA 0.836 57.099 56.287 -0.040 0.000 0.956 228 K CB 0.119 32.601 32.500 -0.031 0.000 0.735 228 K HN 0.384 nan 8.250 nan 0.000 0.451 229 E N 0.562 120.741 120.200 -0.036 0.000 2.107 229 E HA -0.131 4.219 4.350 0.000 0.000 0.191 229 E C 0.097 176.698 176.600 0.002 0.000 0.982 229 E CA 0.808 57.197 56.400 -0.017 0.000 0.809 229 E CB 0.138 29.823 29.700 -0.025 0.000 0.756 229 E HN 0.101 nan 8.360 nan 0.000 0.459 230 D N -0.295 120.106 120.400 0.001 0.000 2.351 230 D HA -0.007 4.633 4.640 0.000 0.000 0.235 230 D C -0.108 176.221 176.300 0.049 0.000 1.331 230 D CA -0.207 53.813 54.000 0.033 0.000 0.959 230 D CB 1.229 42.055 40.800 0.044 0.000 1.432 230 D HN -0.134 nan 8.370 nan 0.000 0.544 231 V N 4.396 124.355 119.914 0.075 0.000 3.241 231 V HA -0.012 4.108 4.120 0.000 0.000 0.269 231 V C 1.670 177.945 176.094 0.302 0.000 1.151 231 V CA 1.488 63.885 62.300 0.161 0.000 1.158 231 V CB -0.347 31.566 31.823 0.149 0.000 0.764 231 V HN 0.445 nan 8.190 nan 0.000 0.508 232 R N 0.232 120.845 120.500 0.188 0.000 2.317 232 R HA 0.123 4.463 4.340 0.000 0.000 0.208 232 R C 0.744 177.143 176.300 0.165 0.000 0.914 232 R CA -0.186 56.014 56.100 0.167 0.000 1.060 232 R CB -0.112 30.256 30.300 0.113 0.000 1.015 232 R HN 0.378 nan 8.270 nan 0.000 0.498 233 N N 1.719 120.518 118.700 0.164 0.000 2.400 233 N HA -0.074 4.666 4.740 0.000 0.000 0.267 233 N C 0.449 176.051 175.510 0.154 0.000 1.208 233 N CA 0.275 53.394 53.050 0.115 0.000 0.951 233 N CB 0.643 39.169 38.487 0.065 0.000 1.227 233 N HN 0.048 nan 8.380 nan 0.000 0.488 234 N N 2.034 120.799 118.700 0.108 0.000 2.223 234 N HA -0.107 4.633 4.740 0.000 0.000 0.185 234 N C 1.107 176.600 175.510 -0.029 0.000 1.016 234 N CA 1.304 54.406 53.050 0.087 0.000 0.863 234 N CB 0.236 38.737 38.487 0.023 0.000 0.983 234 N HN 0.378 nan 8.380 nan 0.000 0.429 235 S N -0.995 114.595 115.700 -0.183 0.000 2.382 235 S HA -0.065 4.405 4.470 0.000 0.000 0.228 235 S C 1.944 176.060 174.600 -0.806 0.000 1.027 235 S CA 0.973 58.827 58.200 -0.576 0.000 0.991 235 S CB -0.199 62.533 63.200 -0.780 0.000 0.823 235 S HN 0.191 nan 8.310 nan 0.000 0.469 236 V N -0.199 119.400 119.914 -0.525 0.000 2.453 236 V HA -0.117 4.003 4.120 0.000 0.000 0.247 236 V C 1.824 177.694 176.094 -0.373 0.000 1.048 236 V CA 1.225 63.228 62.300 -0.496 0.000 1.049 236 V CB -0.767 30.864 31.823 -0.320 0.000 0.672 236 V HN 0.572 nan 8.190 nan 0.000 0.457 237 W N 0.546 121.706 121.300 -0.235 0.000 2.402 237 W HA -0.132 4.528 4.660 -0.000 0.000 0.286 237 W C 2.480 178.931 176.519 -0.113 0.000 1.221 237 W CA 1.592 58.814 57.345 -0.205 0.000 1.257 237 W CB -0.478 28.886 29.460 -0.159 0.000 1.120 237 W HN 0.303 nan 8.180 nan 0.000 0.551 238 N N 0.182 118.918 118.700 0.059 0.000 2.142 238 N HA -0.232 4.508 4.740 0.000 0.000 0.186 238 N C 1.732 177.297 175.510 0.092 0.000 1.023 238 N CA 1.648 54.734 53.050 0.060 0.000 0.852 238 N CB -0.320 38.110 38.487 -0.096 0.000 0.998 238 N HN 0.022 nan 8.380 nan 0.000 0.424 239 Q N 0.731 120.470 119.800 -0.101 0.000 2.124 239 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 239 Q C 2.099 178.235 176.000 0.228 0.000 0.977 239 Q CA 1.387 57.225 55.803 0.057 0.000 0.850 239 Q CB -0.222 28.465 28.738 -0.085 0.000 0.901 239 Q HN 0.325 nan 8.270 nan 0.000 0.429 240 R N -0.941 119.604 120.500 0.075 0.000 2.083 240 R HA -0.218 4.122 4.340 0.000 0.000 0.237 240 R C 2.354 178.815 176.300 0.269 0.000 1.137 240 R CA 1.733 57.867 56.100 0.058 0.000 0.951 240 R CB -0.514 29.662 30.300 -0.206 0.000 0.851 240 R HN 0.516 nan 8.270 nan 0.000 0.434 241 H N -0.372 118.919 119.070 0.370 0.000 2.423 241 H HA -0.168 4.388 4.556 0.000 0.000 0.297 241 H C 1.776 177.339 175.328 0.390 0.000 1.075 241 H CA 1.708 58.073 56.048 0.529 0.000 1.342 241 H CB -0.176 29.898 29.762 0.520 0.000 1.395 241 H HN 0.268 nan 8.280 nan 0.000 0.530 242 F N 1.006 121.137 119.950 0.303 0.000 2.113 242 F HA -0.156 4.371 4.527 0.000 0.000 0.297 242 F C 2.259 178.189 175.800 0.216 0.000 1.103 242 F CA 1.304 59.460 58.000 0.260 0.000 1.248 242 F CB -0.737 38.416 39.000 0.255 0.000 0.999 242 F HN -0.046 nan 8.300 nan 0.000 0.475 243 V N 1.072 121.051 119.914 0.108 0.000 2.244 243 V HA -0.303 3.817 4.120 0.000 0.000 0.244 243 V C 2.509 178.461 176.094 -0.237 0.000 1.042 243 V CA 2.253 64.553 62.300 0.000 0.000 1.006 243 V CB -0.659 31.260 31.823 0.160 0.000 0.641 243 V HN 0.365 nan 8.190 nan 0.000 0.446 244 I N 1.195 121.649 120.570 -0.194 0.000 2.127 244 I HA -0.254 3.917 4.170 0.000 0.000 0.241 244 I C 2.627 178.449 176.117 -0.492 0.000 1.075 244 I CA 2.057 63.127 61.300 -0.383 0.000 1.334 244 I CB -0.580 37.133 38.000 -0.480 0.000 1.040 244 I HN 0.496 nan 8.210 nan 0.000 0.405 245 S N 0.249 115.713 115.700 -0.393 0.000 2.507 245 S HA -0.078 4.392 4.470 0.000 0.000 0.235 245 S C 1.475 175.873 174.600 -0.336 0.000 0.988 245 S CA 0.843 58.868 58.200 -0.291 0.000 0.944 245 S CB -0.371 62.716 63.200 -0.188 0.000 0.762 245 S HN 0.439 nan 8.310 nan 0.000 0.526 246 N N 1.068 119.449 118.700 -0.531 0.000 2.236 246 N HA 0.121 4.861 4.740 0.000 0.000 0.196 246 N C 1.117 176.053 175.510 -0.956 0.000 1.114 246 N CA 1.080 53.666 53.050 -0.773 0.000 0.859 246 N CB 0.847 38.618 38.487 -1.193 0.000 0.982 246 N HN 0.814 nan 8.380 nan 0.000 0.493 247 T N -2.834 111.291 114.554 -0.716 0.000 2.995 247 T HA -0.006 4.344 4.350 0.000 0.000 0.170 247 T C 1.937 176.406 174.700 -0.385 0.000 0.844 247 T CA 0.889 62.634 62.100 -0.591 0.000 1.137 247 T CB -0.689 67.883 68.868 -0.492 0.000 2.193 247 T HN 0.003 nan 8.240 nan 0.000 0.384 248 T N -0.296 114.058 114.554 -0.333 0.000 2.821 248 T HA 0.402 4.752 4.350 0.000 0.000 0.267 248 T C 1.527 176.068 174.700 -0.266 0.000 1.046 248 T CA 1.119 63.060 62.100 -0.265 0.000 1.139 248 T CB -1.367 67.354 68.868 -0.245 0.000 0.871 248 T HN 1.756 nan 8.240 nan 0.000 0.454 249 G N 0.270 108.859 108.800 -0.353 0.000 2.728 249 G HA2 -0.144 3.816 3.960 0.000 0.000 0.294 249 G HA3 -0.144 3.816 3.960 0.000 0.000 0.294 249 G C -0.210 174.470 174.900 -0.366 0.000 1.342 249 G CA -0.130 44.800 45.100 -0.284 0.000 0.866 249 G HN 0.370 nan 8.290 nan 0.000 0.534 250 Y N 0.415 120.662 120.300 -0.088 0.000 2.481 250 Y HA 0.276 4.826 4.550 0.000 0.000 0.247 250 Y C 2.728 178.609 175.900 -0.031 0.000 1.151 250 Y CA 0.938 59.002 58.100 -0.060 0.000 1.238 250 Y CB 0.707 39.132 38.460 -0.057 0.000 1.179 250 Y HN 0.739 nan 8.280 nan 0.000 0.524 251 S N -1.175 114.574 115.700 0.082 0.000 2.481 251 S HA -0.115 4.355 4.470 0.000 0.000 0.231 251 S C 0.622 175.242 174.600 0.034 0.000 0.996 251 S CA 0.527 58.761 58.200 0.058 0.000 0.942 251 S CB -0.222 62.996 63.200 0.030 0.000 0.768 251 S HN 0.289 nan 8.310 nan 0.000 0.520 252 D N 1.772 122.175 120.400 0.005 0.000 2.352 252 D HA 0.208 4.848 4.640 0.000 0.000 0.245 252 D C 1.026 177.335 176.300 0.017 0.000 1.224 252 D CA -0.302 53.694 54.000 -0.007 0.000 0.879 252 D CB 0.530 41.303 40.800 -0.044 0.000 1.057 252 D HN 0.175 nan 8.370 nan 0.000 0.491 253 R N 2.773 123.293 120.500 0.033 0.000 2.185 253 R HA -0.210 4.130 4.340 0.000 0.000 0.247 253 R C 1.827 178.149 176.300 0.036 0.000 1.159 253 R CA 1.598 57.728 56.100 0.051 0.000 0.988 253 R CB -0.082 30.251 30.300 0.055 0.000 0.871 253 R HN 0.492 nan 8.270 nan 0.000 0.458 254 A N 0.303 123.132 122.820 0.015 0.000 1.929 254 A HA -0.060 4.260 4.320 0.000 0.000 0.216 254 A C 2.285 179.869 177.584 0.001 0.000 1.176 254 A CA 1.038 53.079 52.037 0.007 0.000 0.628 254 A CB -0.153 18.843 19.000 -0.006 0.000 0.816 254 A HN 0.111 nan 8.150 nan 0.000 0.444 255 V N -0.326 119.580 119.914 -0.014 0.000 2.323 255 V HA -0.180 3.940 4.120 0.000 0.000 0.244 255 V C 2.436 178.548 176.094 0.030 0.000 1.041 255 V CA 1.712 63.990 62.300 -0.036 0.000 1.025 255 V CB -0.790 30.963 31.823 -0.116 0.000 0.656 255 V HN 0.558 nan 8.190 nan 0.000 0.451 256 L N 0.617 121.884 121.223 0.073 0.000 2.013 256 L HA -0.236 4.104 4.340 0.000 0.000 0.212 256 L C 2.484 179.397 176.870 0.072 0.000 1.073 256 L CA 2.506 57.421 54.840 0.125 0.000 0.753 256 L CB -0.752 41.367 42.059 0.099 0.000 0.890 256 L HN 0.503 nan 8.230 nan 0.000 0.432 257 E N -0.726 119.502 120.200 0.047 0.000 2.077 257 E HA -0.296 4.054 4.350 0.000 0.000 0.193 257 E C 2.448 179.078 176.600 0.051 0.000 0.989 257 E CA 1.174 57.594 56.400 0.034 0.000 0.800 257 E CB -0.227 29.493 29.700 0.032 0.000 0.746 257 E HN 0.488 nan 8.360 nan 0.000 0.452 258 R N 0.248 120.780 120.500 0.052 0.000 2.083 258 R HA -0.163 4.177 4.340 0.000 0.000 0.237 258 R C 2.101 178.476 176.300 0.125 0.000 1.137 258 R CA 1.662 57.800 56.100 0.062 0.000 0.951 258 R CB -0.023 30.289 30.300 0.020 0.000 0.851 258 R HN 0.162 nan 8.270 nan 0.000 0.434 259 E N 0.086 120.378 120.200 0.154 0.000 2.072 259 E HA -0.121 4.229 4.350 0.000 0.000 0.191 259 E C 2.110 178.893 176.600 0.305 0.000 0.985 259 E CA 1.065 57.640 56.400 0.291 0.000 0.801 259 E CB -0.246 29.692 29.700 0.397 0.000 0.750 259 E HN 0.190 nan 8.360 nan 0.000 0.452 260 V N 1.305 121.309 119.914 0.150 0.000 2.343 260 V HA -0.263 3.857 4.120 0.000 0.000 0.247 260 V C 2.550 178.674 176.094 0.050 0.000 1.051 260 V CA 1.884 64.216 62.300 0.054 0.000 1.036 260 V CB -0.439 31.352 31.823 -0.053 0.000 0.654 260 V HN 0.196 nan 8.190 nan 0.000 0.451 261 Q N -0.706 119.136 119.800 0.069 0.000 2.084 261 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 261 Q C 2.054 178.103 176.000 0.082 0.000 0.978 261 Q CA 2.059 57.890 55.803 0.047 0.000 0.844 261 Q CB -0.571 28.199 28.738 0.052 0.000 0.898 261 Q HN 0.745 nan 8.270 nan 0.000 0.426 262 Y N 0.028 120.350 120.300 0.037 0.000 2.181 262 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 262 Y C 2.024 177.974 175.900 0.082 0.000 1.146 262 Y CA 2.160 60.290 58.100 0.049 0.000 1.164 262 Y CB -0.425 38.073 38.460 0.064 0.000 0.982 262 Y HN 0.126 nan 8.280 nan 0.000 0.515 263 T N 1.202 115.870 114.554 0.189 0.000 2.777 263 T HA -0.158 4.192 4.350 0.000 0.000 0.266 263 T C 2.024 176.623 174.700 -0.169 0.000 1.040 263 T CA 1.661 63.822 62.100 0.101 0.000 1.141 263 T CB -0.542 68.458 68.868 0.219 0.000 0.868 263 T HN 0.310 nan 8.240 nan 0.000 0.444 264 L N 0.924 122.038 121.223 -0.182 0.000 2.079 264 L HA -0.109 4.231 4.340 0.000 0.000 0.210 264 L C 2.845 179.582 176.870 -0.222 0.000 1.081 264 L CA 1.053 55.737 54.840 -0.261 0.000 0.752 264 L CB -0.511 41.425 42.059 -0.205 0.000 0.896 264 L HN 0.181 nan 8.230 nan 0.000 0.433 265 E N -0.354 119.736 120.200 -0.184 0.000 2.072 265 E HA -0.182 4.168 4.350 0.000 0.000 0.191 265 E C 2.252 178.742 176.600 -0.183 0.000 0.985 265 E CA 1.113 57.410 56.400 -0.171 0.000 0.801 265 E CB -0.182 29.417 29.700 -0.168 0.000 0.750 265 E HN 0.407 nan 8.360 nan 0.000 0.452 266 M N 0.134 119.593 119.600 -0.236 0.000 2.175 266 M HA -0.020 4.460 4.480 0.000 0.000 0.264 266 M C 2.470 178.704 176.300 -0.111 0.000 1.063 266 M CA 0.910 56.118 55.300 -0.154 0.000 1.119 266 M CB -0.788 31.777 32.600 -0.059 0.000 1.377 266 M HN 0.066 nan 8.290 nan 0.000 0.415 267 I N -0.280 120.162 120.570 -0.214 0.000 2.226 267 I HA -0.311 3.859 4.170 0.000 0.000 0.245 267 I C 2.716 178.803 176.117 -0.050 0.000 1.100 267 I CA 1.310 62.469 61.300 -0.236 0.000 1.374 267 I CB -0.491 37.169 38.000 -0.565 0.000 1.057 267 I HN 0.260 nan 8.210 nan 0.000 0.413 268 K N 1.001 121.348 120.400 -0.089 0.000 2.147 268 K HA -0.159 4.161 4.320 0.000 0.000 0.205 268 K C 1.922 178.597 176.600 0.126 0.000 1.049 268 K CA 1.143 57.419 56.287 -0.017 0.000 0.936 268 K CB -0.579 31.838 32.500 -0.139 0.000 0.722 268 K HN 0.236 nan 8.250 nan 0.000 0.446 269 L N -0.028 121.223 121.223 0.048 0.000 2.109 269 L HA 0.174 4.514 4.340 0.000 0.000 0.207 269 L C 0.816 177.739 176.870 0.088 0.000 1.086 269 L CA 1.217 56.093 54.840 0.059 0.000 0.760 269 L CB 0.151 42.220 42.059 0.016 0.000 0.910 269 L HN 0.092 nan 8.230 nan 0.000 0.437 270 V N 0.719 120.692 119.914 0.097 0.000 2.558 270 V HA 0.205 4.325 4.120 0.000 0.000 0.261 270 V C -1.601 174.603 176.094 0.183 0.000 0.958 270 V CA -0.776 61.603 62.300 0.131 0.000 0.852 270 V CB 1.335 33.228 31.823 0.116 0.000 1.067 270 V HN 0.033 nan 8.190 nan 0.000 0.468 271 P HA -0.172 nan 4.420 nan 0.000 0.219 271 P C 0.544 178.146 177.300 0.504 0.000 1.146 271 P CA 1.203 64.528 63.100 0.375 0.000 0.808 271 P CB 0.279 32.191 31.700 0.355 0.000 0.779 272 H N 0.274 119.533 119.070 0.314 0.000 2.726 272 H HA 0.394 4.950 4.556 0.000 0.000 0.244 272 H C -0.621 174.938 175.328 0.384 0.000 1.669 272 H CA -0.464 55.818 56.048 0.390 0.000 1.293 272 H CB -1.106 28.787 29.762 0.219 0.000 1.640 272 H HN -0.121 nan 8.280 nan 0.000 0.553 273 N N 2.335 121.172 118.700 0.229 0.000 2.594 273 N HA 0.020 4.760 4.740 0.000 0.000 0.280 273 N C 0.555 175.869 175.510 -0.326 0.000 1.156 273 N CA -0.410 52.624 53.050 -0.026 0.000 0.831 273 N CB 0.923 39.410 38.487 0.001 0.000 1.379 273 N HN 0.611 nan 8.380 nan 0.000 0.536 274 E N 1.269 121.036 120.200 -0.721 0.000 2.118 274 E HA -0.158 4.192 4.350 0.000 0.000 0.195 274 E C 0.730 177.056 176.600 -0.457 0.000 0.992 274 E CA 1.303 57.151 56.400 -0.919 0.000 0.804 274 E CB 0.316 29.607 29.700 -0.681 0.000 0.741 274 E HN 0.610 nan 8.360 nan 0.000 0.458 275 S N 0.298 115.756 115.700 -0.403 0.000 2.359 275 S HA -0.216 4.254 4.470 0.000 0.000 0.224 275 S C 2.025 176.081 174.600 -0.907 0.000 1.035 275 S CA 1.170 59.067 58.200 -0.506 0.000 1.018 275 S CB -0.287 62.658 63.200 -0.424 0.000 0.876 275 S HN 0.476 nan 8.310 nan 0.000 0.448 276 A N 0.453 122.620 122.820 -1.089 0.000 1.877 276 A HA -0.114 4.206 4.320 0.000 0.000 0.216 276 A C 1.866 179.031 177.584 -0.698 0.000 1.186 276 A CA 1.349 52.590 52.037 -1.327 0.000 0.620 276 A CB -1.082 17.369 19.000 -0.915 0.000 0.822 276 A HN 0.675 nan 8.150 nan 0.000 0.443 277 W N 0.386 121.442 121.300 -0.407 0.000 2.363 277 W HA -0.111 4.549 4.660 0.000 0.000 0.296 277 W C 2.071 178.529 176.519 -0.103 0.000 1.212 277 W CA 1.055 58.296 57.345 -0.173 0.000 1.260 277 W CB -0.252 29.126 29.460 -0.136 0.000 1.131 277 W HN 0.320 nan 8.180 nan 0.000 0.530 278 N N -0.866 117.833 118.700 -0.001 0.000 2.244 278 N HA -0.212 4.528 4.740 0.000 0.000 0.183 278 N C 1.354 176.861 175.510 -0.005 0.000 1.016 278 N CA 1.292 54.334 53.050 -0.013 0.000 0.866 278 N CB -1.019 37.423 38.487 -0.075 0.000 0.980 278 N HN 0.223 nan 8.380 nan 0.000 0.430 279 Y N 1.313 121.506 120.300 -0.179 0.000 2.133 279 Y HA -0.103 4.447 4.550 0.000 0.000 0.287 279 Y C 2.221 178.105 175.900 -0.027 0.000 1.134 279 Y CA 0.971 59.025 58.100 -0.077 0.000 1.133 279 Y CB -0.617 37.816 38.460 -0.045 0.000 0.987 279 Y HN -0.026 nan 8.280 nan 0.000 0.502 280 L N 1.238 122.457 121.223 -0.006 0.000 2.013 280 L HA -0.231 4.109 4.340 0.000 0.000 0.212 280 L C 2.423 179.342 176.870 0.082 0.000 1.073 280 L CA 2.373 57.209 54.840 -0.005 0.000 0.753 280 L CB -0.976 41.077 42.059 -0.010 0.000 0.890 280 L HN 0.285 nan 8.230 nan 0.000 0.432 281 K N -1.145 119.369 120.400 0.190 0.000 2.097 281 K HA -0.087 4.233 4.320 0.000 0.000 0.205 281 K C 1.998 178.532 176.600 -0.111 0.000 1.050 281 K CA 1.104 57.395 56.287 0.007 0.000 0.938 281 K CB -0.531 31.899 32.500 -0.117 0.000 0.718 281 K HN 0.504 nan 8.250 nan 0.000 0.442 282 G N 2.110 110.825 108.800 -0.143 0.000 2.440 282 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 282 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 282 G C 1.446 176.184 174.900 -0.270 0.000 1.154 282 G CA 1.180 46.157 45.100 -0.205 0.000 0.767 282 G HN 0.535 nan 8.290 nan 0.000 0.552 283 I N -2.321 118.007 120.570 -0.403 0.000 3.428 283 I HA 0.304 4.474 4.170 0.000 0.000 0.286 283 I C 1.800 177.744 176.117 -0.288 0.000 1.287 283 I CA 0.641 61.636 61.300 -0.508 0.000 1.396 283 I CB -0.001 37.504 38.000 -0.824 0.000 1.062 283 I HN 0.106 nan 8.210 nan 0.000 0.471 284 L N 0.585 121.703 121.223 -0.175 0.000 2.685 284 L HA 0.089 4.429 4.340 0.000 0.000 0.235 284 L C 2.642 179.513 176.870 0.001 0.000 1.070 284 L CA 0.323 55.118 54.840 -0.075 0.000 0.888 284 L CB -0.303 41.709 42.059 -0.079 0.000 1.203 284 L HN 0.261 nan 8.230 nan 0.000 0.499 285 Q N 0.539 120.305 119.800 -0.056 0.000 2.152 285 Q HA -0.264 4.076 4.340 0.000 0.000 0.206 285 Q C 0.808 176.802 176.000 -0.010 0.000 0.985 285 Q CA 2.188 57.962 55.803 -0.048 0.000 0.863 285 Q CB -0.276 28.411 28.738 -0.086 0.000 0.904 285 Q HN 0.395 nan 8.270 nan 0.000 0.422 286 D N 0.336 120.730 120.400 -0.010 0.000 2.323 286 D HA -0.034 4.606 4.640 0.000 0.000 0.209 286 D C 1.854 178.174 176.300 0.034 0.000 0.973 286 D CA 0.528 54.533 54.000 0.008 0.000 0.874 286 D CB 0.052 40.853 40.800 0.002 0.000 0.930 286 D HN 0.387 nan 8.370 nan 0.000 0.521 287 R N 0.381 120.921 120.500 0.068 0.000 2.161 287 R HA 0.204 4.544 4.340 0.000 0.000 0.213 287 R C 0.955 177.309 176.300 0.091 0.000 1.055 287 R CA 0.670 56.834 56.100 0.107 0.000 0.996 287 R CB 0.128 30.559 30.300 0.219 0.000 0.901 287 R HN 0.054 nan 8.270 nan 0.000 0.456 288 G N 1.514 110.377 108.800 0.104 0.000 3.224 288 G HA2 -0.125 3.835 3.960 0.000 0.000 0.684 288 G HA3 -0.125 3.835 3.960 0.000 0.000 0.684 288 G C 0.306 175.285 174.900 0.131 0.000 1.180 288 G CA -0.648 44.490 45.100 0.063 0.000 1.099 288 G HN 0.104 nan 8.290 nan 0.000 0.476 289 L N 1.449 122.749 121.223 0.128 0.000 2.127 289 L HA -0.148 4.192 4.340 0.000 0.000 0.211 289 L C 3.021 180.001 176.870 0.184 0.000 1.089 289 L CA 2.171 57.132 54.840 0.201 0.000 0.757 289 L CB -0.415 41.682 42.059 0.063 0.000 0.899 289 L HN 0.859 nan 8.230 nan 0.000 0.434 290 S N -0.585 115.155 115.700 0.067 0.000 2.555 290 S HA -0.091 4.379 4.470 0.000 0.000 0.230 290 S C 1.763 176.339 174.600 -0.040 0.000 0.978 290 S CA 0.287 58.504 58.200 0.030 0.000 0.934 290 S CB -0.266 62.941 63.200 0.013 0.000 0.766 290 S HN 0.412 nan 8.310 nan 0.000 0.533 291 R N -0.157 120.243 120.500 -0.166 0.000 2.310 291 R HA 0.183 4.523 4.340 0.000 0.000 0.202 291 R C -0.655 175.291 176.300 -0.590 0.000 0.933 291 R CA 0.252 56.115 56.100 -0.395 0.000 1.054 291 R CB -0.015 29.966 30.300 -0.531 0.000 0.985 291 R HN 0.499 nan 8.270 nan 0.000 0.489 292 Y N 0.480 120.799 120.300 0.031 0.000 2.747 292 Y HA 0.233 4.783 4.550 0.000 0.000 0.362 292 Y C -1.537 174.380 175.900 0.028 0.000 1.026 292 Y CA -2.866 55.253 58.100 0.032 0.000 1.135 292 Y CB 0.777 39.263 38.460 0.043 0.000 1.175 292 Y HN -0.034 nan 8.280 nan 0.000 0.643 293 P HA -0.230 nan 4.420 nan 0.000 0.216 293 P C 0.731 178.077 177.300 0.076 0.000 1.154 293 P CA 1.652 64.795 63.100 0.072 0.000 0.865 293 P CB 0.614 32.337 31.700 0.040 0.000 0.789 294 N N -0.338 118.413 118.700 0.085 0.000 2.244 294 N HA -0.096 4.644 4.740 0.000 0.000 0.183 294 N C 1.851 177.389 175.510 0.047 0.000 1.016 294 N CA 0.529 53.615 53.050 0.059 0.000 0.866 294 N CB -1.065 37.455 38.487 0.055 0.000 0.980 294 N HN 0.133 nan 8.380 nan 0.000 0.430 295 L N 0.820 122.087 121.223 0.074 0.000 2.027 295 L HA -0.044 4.296 4.340 0.000 0.000 0.206 295 L C 2.037 178.915 176.870 0.013 0.000 1.074 295 L CA 1.150 56.006 54.840 0.028 0.000 0.745 295 L CB -0.891 41.205 42.059 0.062 0.000 0.898 295 L HN 0.074 nan 8.230 nan 0.000 0.433 296 L N 0.146 121.399 121.223 0.051 0.000 1.990 296 L HA -0.256 4.084 4.340 0.000 0.000 0.213 296 L C 2.279 179.157 176.870 0.013 0.000 1.072 296 L CA 1.947 56.801 54.840 0.023 0.000 0.755 296 L CB -1.287 40.792 42.059 0.033 0.000 0.889 296 L HN 0.401 nan 8.230 nan 0.000 0.432 297 N N -0.376 118.339 118.700 0.025 0.000 2.120 297 N HA -0.258 4.483 4.740 0.000 0.000 0.188 297 N C 1.855 177.369 175.510 0.006 0.000 1.024 297 N CA 1.669 54.732 53.050 0.022 0.000 0.852 297 N CB -0.304 38.198 38.487 0.025 0.000 1.003 297 N HN 0.617 nan 8.380 nan 0.000 0.424 298 Q N 0.580 120.376 119.800 -0.007 0.000 2.170 298 Q HA -0.018 4.322 4.340 0.000 0.000 0.203 298 Q C 2.062 178.042 176.000 -0.034 0.000 0.976 298 Q CA 0.821 56.608 55.803 -0.026 0.000 0.858 298 Q CB 0.060 28.772 28.738 -0.043 0.000 0.907 298 Q HN 0.342 nan 8.270 nan 0.000 0.433 299 L N -0.081 121.120 121.223 -0.036 0.000 2.072 299 L HA -0.132 4.208 4.340 0.000 0.000 0.205 299 L C 2.262 179.136 176.870 0.007 0.000 1.079 299 L CA 0.604 55.431 54.840 -0.021 0.000 0.752 299 L CB -0.273 41.755 42.059 -0.051 0.000 0.906 299 L HN 0.299 nan 8.230 nan 0.000 0.436 300 L N -0.266 120.961 121.223 0.007 0.000 2.187 300 L HA -0.235 4.106 4.340 0.000 0.000 0.213 300 L C 1.515 178.401 176.870 0.026 0.000 1.100 300 L CA 1.016 55.870 54.840 0.023 0.000 0.765 300 L CB -0.467 41.614 42.059 0.036 0.000 0.904 300 L HN 0.272 nan 8.230 nan 0.000 0.437 301 D N -0.751 119.659 120.400 0.018 0.000 2.347 301 D HA -0.004 4.636 4.640 0.000 0.000 0.213 301 D C 2.128 178.447 176.300 0.032 0.000 0.985 301 D CA 0.553 54.565 54.000 0.020 0.000 0.879 301 D CB 0.255 41.060 40.800 0.008 0.000 0.919 301 D HN 0.239 nan 8.370 nan 0.000 0.526 302 L N -0.121 121.123 121.223 0.035 0.000 2.354 302 L HA 0.047 4.387 4.340 0.000 0.000 0.212 302 L C 2.241 179.179 176.870 0.114 0.000 1.091 302 L CA 0.303 55.186 54.840 0.071 0.000 0.828 302 L CB -0.084 42.005 42.059 0.049 0.000 0.973 302 L HN -0.022 nan 8.230 nan 0.000 0.461 303 Q N 0.491 120.333 119.800 0.069 0.000 2.133 303 Q HA -0.246 4.094 4.340 0.000 0.000 0.208 303 Q C -0.413 175.617 176.000 0.049 0.000 0.991 303 Q CA 2.212 58.044 55.803 0.048 0.000 0.867 303 Q CB -0.785 27.968 28.738 0.024 0.000 0.911 303 Q HN 0.365 nan 8.270 nan 0.000 0.417 304 P HA -0.195 nan 4.420 nan 0.000 0.213 304 P C 1.302 178.628 177.300 0.043 0.000 1.170 304 P CA 2.352 65.478 63.100 0.042 0.000 0.902 304 P CB -0.038 31.689 31.700 0.046 0.000 0.789 305 S N -2.366 113.384 115.700 0.082 0.000 2.559 305 S HA -0.018 4.452 4.470 0.000 0.000 0.212 305 S C 1.331 175.931 174.600 0.000 0.000 0.994 305 S CA 0.112 58.326 58.200 0.025 0.000 0.903 305 S CB -1.549 61.655 63.200 0.007 0.000 0.861 305 S HN 0.124 nan 8.310 nan 0.000 0.601 306 H N 2.263 121.361 119.070 0.046 0.000 3.068 306 H HA 0.526 5.082 4.556 0.000 0.000 0.297 306 H C 0.511 175.896 175.328 0.095 0.000 1.135 306 H CA 0.154 56.249 56.048 0.078 0.000 1.207 306 H CB -0.847 28.971 29.762 0.093 0.000 1.307 306 H HN 0.315 nan 8.280 nan 0.000 0.624 307 S N 0.936 116.711 115.700 0.124 0.000 2.600 307 S HA 0.469 4.939 4.470 0.000 0.000 0.265 307 S C 0.270 174.896 174.600 0.043 0.000 1.325 307 S CA 0.051 58.288 58.200 0.061 0.000 1.002 307 S CB 0.375 63.579 63.200 0.007 0.000 0.921 307 S HN 0.630 nan 8.310 nan 0.000 0.554 308 S N 1.600 117.270 115.700 -0.049 0.000 2.633 308 S HA 0.394 4.864 4.470 0.000 0.000 0.271 308 S C -2.719 171.704 174.600 -0.295 0.000 1.112 308 S CA -0.859 57.277 58.200 -0.106 0.000 0.828 308 S CB 1.094 64.293 63.200 -0.002 0.000 1.086 308 S HN 0.453 nan 8.310 nan 0.000 0.461 309 P HA -0.095 nan 4.420 nan 0.000 0.218 309 P C 1.076 178.089 177.300 -0.478 0.000 1.149 309 P CA 1.279 64.120 63.100 -0.432 0.000 0.817 309 P CB -0.309 31.156 31.700 -0.393 0.000 0.785 310 Y N -0.148 119.898 120.300 -0.425 0.000 2.181 310 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 310 Y C 2.844 178.126 175.900 -1.030 0.000 1.146 310 Y CA 0.245 57.914 58.100 -0.718 0.000 1.164 310 Y CB -1.022 36.780 38.460 -1.096 0.000 0.982 310 Y HN -0.136 nan 8.280 nan 0.000 0.515 311 L N -0.139 120.465 121.223 -1.032 0.000 2.027 311 L HA -0.220 4.120 4.340 0.000 0.000 0.206 311 L C 2.104 178.762 176.870 -0.353 0.000 1.074 311 L CA 1.125 55.443 54.840 -0.871 0.000 0.745 311 L CB -0.328 41.476 42.059 -0.425 0.000 0.898 311 L HN 0.202 nan 8.230 nan 0.000 0.433 312 I N 0.585 120.975 120.570 -0.300 0.000 2.208 312 I HA -0.270 3.901 4.170 0.000 0.000 0.245 312 I C 2.885 178.872 176.117 -0.217 0.000 1.097 312 I CA 1.572 62.734 61.300 -0.230 0.000 1.363 312 I CB -1.937 35.892 38.000 -0.284 0.000 1.051 312 I HN 0.334 nan 8.210 nan 0.000 0.413 313 A N 0.412 123.088 122.820 -0.240 0.000 1.933 313 A HA -0.245 4.075 4.320 0.000 0.000 0.218 313 A C 2.362 179.941 177.584 -0.008 0.000 1.175 313 A CA 1.319 53.281 52.037 -0.126 0.000 0.628 313 A CB -1.100 17.934 19.000 0.058 0.000 0.814 313 A HN 0.373 nan 8.150 nan 0.000 0.444 314 F N 0.377 120.238 119.950 -0.148 0.000 2.102 314 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 314 F C 2.026 177.763 175.800 -0.104 0.000 1.105 314 F CA 1.658 59.618 58.000 -0.066 0.000 1.239 314 F CB -0.107 38.884 39.000 -0.015 0.000 0.991 314 F HN 0.143 nan 8.300 nan 0.000 0.474 315 L N -0.771 120.522 121.223 0.117 0.000 2.042 315 L HA -0.255 4.085 4.340 0.000 0.000 0.210 315 L C 2.320 179.059 176.870 -0.217 0.000 1.076 315 L CA 0.978 55.747 54.840 -0.118 0.000 0.749 315 L CB -0.915 41.064 42.059 -0.134 0.000 0.893 315 L HN 0.009 nan 8.230 nan 0.000 0.432 316 V N -0.139 119.747 119.914 -0.046 0.000 2.287 316 V HA -0.318 3.802 4.120 0.000 0.000 0.248 316 V C 2.143 178.260 176.094 0.039 0.000 1.053 316 V CA 2.014 64.350 62.300 0.059 0.000 1.027 316 V CB -0.556 31.288 31.823 0.033 0.000 0.646 316 V HN 0.459 nan 8.190 nan 0.000 0.447 317 D N -0.164 120.220 120.400 -0.027 0.000 2.144 317 D HA -0.111 4.529 4.640 0.000 0.000 0.199 317 D C 2.089 178.345 176.300 -0.074 0.000 0.984 317 D CA 1.266 55.228 54.000 -0.063 0.000 0.834 317 D CB -0.149 40.544 40.800 -0.178 0.000 0.955 317 D HN 0.409 nan 8.370 nan 0.000 0.465 318 I N 0.064 120.567 120.570 -0.112 0.000 2.179 318 I HA -0.300 3.870 4.170 0.000 0.000 0.242 318 I C 2.259 178.352 176.117 -0.040 0.000 1.088 318 I CA 1.108 62.356 61.300 -0.087 0.000 1.357 318 I CB -0.378 37.546 38.000 -0.127 0.000 1.051 318 I HN 0.050 nan 8.210 nan 0.000 0.409 319 Y N 0.629 120.938 120.300 0.015 0.000 2.207 319 Y HA -0.305 4.245 4.550 -0.000 0.000 0.287 319 Y C 2.723 178.592 175.900 -0.052 0.000 1.156 319 Y CA 1.289 59.378 58.100 -0.018 0.000 1.182 319 Y CB -0.211 38.237 38.460 -0.020 0.000 0.979 319 Y HN 0.249 nan 8.280 nan 0.000 0.521 320 E N 0.574 120.843 120.200 0.116 0.000 2.106 320 E HA -0.260 4.090 4.350 0.000 0.000 0.192 320 E C 1.580 178.183 176.600 0.004 0.000 0.984 320 E CA 1.441 57.866 56.400 0.041 0.000 0.806 320 E CB -0.109 29.628 29.700 0.063 0.000 0.750 320 E HN 0.378 nan 8.360 nan 0.000 0.458 321 D N -0.337 120.072 120.400 0.014 0.000 2.178 321 D HA -0.151 4.489 4.640 0.000 0.000 0.201 321 D C 1.986 178.285 176.300 -0.002 0.000 0.980 321 D CA 1.149 55.153 54.000 0.006 0.000 0.842 321 D CB 0.068 40.871 40.800 0.006 0.000 0.948 321 D HN 0.217 nan 8.370 nan 0.000 0.472 322 M N -0.508 119.100 119.600 0.013 0.000 2.059 322 M HA -0.127 4.353 4.480 0.000 0.000 0.259 322 M C 2.268 178.534 176.300 -0.056 0.000 1.072 322 M CA 1.127 56.430 55.300 0.005 0.000 1.117 322 M CB -0.331 32.306 32.600 0.062 0.000 1.320 322 M HN 0.094 nan 8.290 nan 0.000 0.408 323 L N -0.363 120.778 121.223 -0.136 0.000 2.129 323 L HA -0.231 4.109 4.340 0.000 0.000 0.212 323 L C 2.271 179.004 176.870 -0.228 0.000 1.087 323 L CA 1.053 55.694 54.840 -0.331 0.000 0.757 323 L CB -0.710 40.883 42.059 -0.776 0.000 0.896 323 L HN 0.289 nan 8.230 nan 0.000 0.434 324 E N 0.331 120.472 120.200 -0.097 0.000 2.150 324 E HA -0.092 4.258 4.350 0.000 0.000 0.193 324 E C 0.663 177.269 176.600 0.011 0.000 0.985 324 E CA 0.738 57.148 56.400 0.017 0.000 0.814 324 E CB 0.110 29.828 29.700 0.028 0.000 0.752 324 E HN 0.367 nan 8.360 nan 0.000 0.466 325 N N 0.813 119.505 118.700 -0.012 0.000 2.908 325 N HA 0.057 4.797 4.740 0.000 0.000 0.316 325 N C -0.763 174.739 175.510 -0.012 0.000 1.619 325 N CA 0.600 53.645 53.050 -0.007 0.000 1.045 325 N CB 0.653 39.133 38.487 -0.011 0.000 1.357 325 N HN 0.169 nan 8.380 nan 0.000 0.501 326 Q N -0.323 119.472 119.800 -0.009 0.000 2.368 326 Q HA -0.209 4.131 4.340 0.000 0.000 0.371 326 Q C 0.966 176.957 176.000 -0.015 0.000 1.284 326 Q CA 1.079 56.877 55.803 -0.009 0.000 1.193 326 Q CB -2.774 25.965 28.738 0.002 0.000 1.376 326 Q HN 0.733 nan 8.270 nan 0.000 0.320 327 C N -1.344 117.940 119.300 -0.025 0.000 2.641 327 C HA 0.837 5.297 4.460 0.000 0.000 0.318 327 C C 0.842 175.821 174.990 -0.018 0.000 1.490 327 C CA -0.190 58.817 59.018 -0.019 0.000 2.260 327 C CB 0.589 28.319 27.740 -0.017 0.000 2.103 327 C HN 1.303 nan 8.230 nan 0.000 0.641 328 D N 0.442 120.834 120.400 -0.013 0.000 2.210 328 D HA 0.442 5.082 4.640 0.000 0.000 0.249 328 D C 0.210 176.499 176.300 -0.020 0.000 1.078 328 D CA -0.320 53.672 54.000 -0.014 0.000 0.875 328 D CB 0.067 40.862 40.800 -0.009 0.000 1.175 328 D HN 0.822 nan 8.370 nan 0.000 0.440 329 N N 0.556 119.242 118.700 -0.023 0.000 2.815 329 N HA -0.172 4.568 4.740 0.000 0.000 0.248 329 N C 1.195 176.678 175.510 -0.045 0.000 1.110 329 N CA 0.871 53.901 53.050 -0.032 0.000 0.699 329 N CB -0.942 37.525 38.487 -0.034 0.000 1.040 329 N HN 0.801 nan 8.380 nan 0.000 0.555 330 K N 1.150 121.526 120.400 -0.040 0.000 2.052 330 K HA -0.259 4.061 4.320 0.000 0.000 0.215 330 K C 1.684 178.250 176.600 -0.057 0.000 1.053 330 K CA 2.251 58.506 56.287 -0.053 0.000 0.934 330 K CB -0.032 32.449 32.500 -0.033 0.000 0.717 330 K HN 0.234 nan 8.250 nan 0.000 0.450 331 E N 0.784 120.960 120.200 -0.039 0.000 2.153 331 E HA -0.194 4.156 4.350 0.000 0.000 0.194 331 E C 1.441 178.003 176.600 -0.062 0.000 0.988 331 E CA 1.880 58.257 56.400 -0.038 0.000 0.811 331 E CB -0.215 29.470 29.700 -0.026 0.000 0.746 331 E HN 0.396 nan 8.360 nan 0.000 0.466 332 D N -1.039 119.318 120.400 -0.071 0.000 2.149 332 D HA -0.088 4.552 4.640 0.000 0.000 0.201 332 D C 1.674 177.882 176.300 -0.152 0.000 0.972 332 D CA 0.932 54.876 54.000 -0.092 0.000 0.835 332 D CB 0.059 40.815 40.800 -0.075 0.000 0.966 332 D HN 0.157 nan 8.370 nan 0.000 0.476 333 I N 0.622 121.093 120.570 -0.164 0.000 2.202 333 I HA -0.157 4.013 4.170 0.000 0.000 0.242 333 I C 2.349 178.297 176.117 -0.282 0.000 1.091 333 I CA 0.617 61.757 61.300 -0.268 0.000 1.368 333 I CB -1.152 36.748 38.000 -0.166 0.000 1.058 333 I HN 0.219 nan 8.210 nan 0.000 0.410 334 L N 1.697 122.822 121.223 -0.163 0.000 2.043 334 L HA -0.223 4.117 4.340 0.000 0.000 0.212 334 L C 2.065 178.868 176.870 -0.112 0.000 1.075 334 L CA 1.948 56.725 54.840 -0.106 0.000 0.752 334 L CB -0.902 41.132 42.059 -0.042 0.000 0.891 334 L HN 0.253 nan 8.230 nan 0.000 0.432 335 N N -0.263 118.362 118.700 -0.124 0.000 2.331 335 N HA -0.133 4.607 4.740 0.000 0.000 0.180 335 N C 1.681 177.103 175.510 -0.147 0.000 1.019 335 N CA 1.103 54.088 53.050 -0.108 0.000 0.881 335 N CB -0.093 38.342 38.487 -0.087 0.000 0.972 335 N HN 0.522 nan 8.380 nan 0.000 0.435 336 K N 0.924 121.168 120.400 -0.261 0.000 2.097 336 K HA 0.049 4.369 4.320 0.000 0.000 0.205 336 K C 2.090 178.548 176.600 -0.236 0.000 1.050 336 K CA 1.023 57.107 56.287 -0.337 0.000 0.938 336 K CB 0.007 32.065 32.500 -0.737 0.000 0.718 336 K HN 0.076 nan 8.250 nan 0.000 0.442 337 A N 1.582 124.269 122.820 -0.223 0.000 1.855 337 A HA -0.098 4.222 4.320 0.000 0.000 0.215 337 A C 2.138 179.718 177.584 -0.007 0.000 1.191 337 A CA 1.105 53.144 52.037 0.003 0.000 0.613 337 A CB -0.687 18.334 19.000 0.036 0.000 0.829 337 A HN 0.129 nan 8.150 nan 0.000 0.442 338 L N -0.552 120.651 121.223 -0.034 0.000 2.079 338 L HA -0.203 4.137 4.340 0.000 0.000 0.210 338 L C 3.135 179.986 176.870 -0.032 0.000 1.081 338 L CA 1.690 56.516 54.840 -0.024 0.000 0.752 338 L CB -0.930 41.113 42.059 -0.027 0.000 0.896 338 L HN 0.630 nan 8.230 nan 0.000 0.433 339 E N 0.641 120.813 120.200 -0.046 0.000 2.110 339 E HA -0.171 4.179 4.350 0.000 0.000 0.193 339 E C 2.053 178.623 176.600 -0.050 0.000 0.988 339 E CA 1.415 57.788 56.400 -0.045 0.000 0.804 339 E CB -0.738 28.932 29.700 -0.049 0.000 0.745 339 E HN 0.530 nan 8.360 nan 0.000 0.458 340 L N -0.414 120.782 121.223 -0.046 0.000 2.109 340 L HA -0.107 4.233 4.340 0.000 0.000 0.207 340 L C 2.828 179.597 176.870 -0.168 0.000 1.086 340 L CA 0.940 55.730 54.840 -0.084 0.000 0.760 340 L CB -0.320 41.721 42.059 -0.031 0.000 0.910 340 L HN 0.438 nan 8.230 nan 0.000 0.437 341 C N -0.067 119.163 119.300 -0.118 0.000 2.429 341 C HA -0.166 4.294 4.460 0.000 0.000 0.277 341 C C 2.779 177.722 174.990 -0.079 0.000 1.262 341 C CA 1.022 59.973 59.018 -0.112 0.000 1.733 341 C CB -0.526 27.231 27.740 0.029 0.000 2.010 341 C HN 0.511 nan 8.230 nan 0.000 0.483 342 E N 1.042 121.215 120.200 -0.046 0.000 2.150 342 E HA -0.077 4.273 4.350 0.000 0.000 0.193 342 E C 1.818 178.386 176.600 -0.054 0.000 0.985 342 E CA 1.155 57.541 56.400 -0.023 0.000 0.814 342 E CB -0.413 29.278 29.700 -0.016 0.000 0.752 342 E HN 0.617 nan 8.360 nan 0.000 0.466 343 I N -0.015 120.499 120.570 -0.094 0.000 2.315 343 I HA -0.244 3.926 4.170 0.000 0.000 0.248 343 I C 2.219 178.245 176.117 -0.151 0.000 1.117 343 I CA 0.687 61.924 61.300 -0.105 0.000 1.404 343 I CB -0.200 37.733 38.000 -0.111 0.000 1.071 343 I HN 0.156 nan 8.210 nan 0.000 0.419 344 L N 0.491 121.552 121.223 -0.270 0.000 2.005 344 L HA -0.191 4.149 4.340 0.000 0.000 0.207 344 L C 2.874 179.654 176.870 -0.149 0.000 1.072 344 L CA 1.508 56.098 54.840 -0.416 0.000 0.744 344 L CB -0.615 40.768 42.059 -1.127 0.000 0.895 344 L HN 0.219 nan 8.230 nan 0.000 0.433 345 A N -0.421 122.390 122.820 -0.014 0.000 1.877 345 A HA -0.240 4.080 4.320 0.000 0.000 0.216 345 A C 2.486 180.119 177.584 0.081 0.000 1.186 345 A CA 2.220 54.350 52.037 0.156 0.000 0.620 345 A CB -0.526 18.582 19.000 0.180 0.000 0.822 345 A HN 0.216 nan 8.150 nan 0.000 0.443 346 K N -0.408 120.007 120.400 0.026 0.000 2.167 346 K HA -0.042 4.278 4.320 0.000 0.000 0.203 346 K C 1.629 178.229 176.600 0.001 0.000 1.052 346 K CA 1.709 58.005 56.287 0.014 0.000 0.956 346 K CB -0.255 32.245 32.500 0.000 0.000 0.735 346 K HN 0.938 nan 8.250 nan 0.000 0.451 347 E N -3.210 116.979 120.200 -0.019 0.000 2.640 347 E HA 0.172 4.522 4.350 0.000 0.000 0.197 347 E C 1.553 178.130 176.600 -0.039 0.000 0.925 347 E CA -0.459 55.926 56.400 -0.025 0.000 1.604 347 E CB 0.188 29.869 29.700 -0.032 0.000 1.769 347 E HN -0.039 nan 8.360 nan 0.000 0.965 348 K N 0.687 121.046 120.400 -0.069 0.000 2.211 348 K HA 0.094 4.414 4.320 0.000 0.000 0.201 348 K C 0.142 176.703 176.600 -0.065 0.000 1.052 348 K CA 0.910 57.142 56.287 -0.091 0.000 0.973 348 K CB 0.330 32.739 32.500 -0.151 0.000 0.766 348 K HN 0.066 nan 8.250 nan 0.000 0.466 349 D N 0.435 120.825 120.400 -0.016 0.000 2.945 349 D HA 0.031 4.671 4.640 0.000 0.000 0.340 349 D C 0.735 177.153 176.300 0.196 0.000 1.240 349 D CA 0.055 54.120 54.000 0.109 0.000 0.749 349 D CB 0.322 41.263 40.800 0.235 0.000 1.217 349 D HN 0.069 nan 8.370 nan 0.000 0.514 350 T N -1.610 113.011 114.554 0.111 0.000 2.803 350 T HA -0.200 4.150 4.350 0.000 0.000 0.269 350 T C 2.070 176.841 174.700 0.119 0.000 1.052 350 T CA 0.639 62.807 62.100 0.112 0.000 1.136 350 T CB -0.289 68.615 68.868 0.060 0.000 0.864 350 T HN 0.407 nan 8.240 nan 0.000 0.467 351 I N 0.339 120.970 120.570 0.103 0.000 2.530 351 I HA -0.043 4.127 4.170 0.000 0.000 0.257 351 I C 2.182 178.349 176.117 0.082 0.000 1.179 351 I CA 1.078 62.424 61.300 0.076 0.000 1.440 351 I CB -0.017 38.017 38.000 0.057 0.000 1.087 351 I HN 0.143 nan 8.210 nan 0.000 0.440 352 R N 0.318 120.905 120.500 0.146 0.000 2.586 352 R HA 0.067 4.407 4.340 0.000 0.000 0.336 352 R C 1.784 178.208 176.300 0.207 0.000 1.060 352 R CA -0.119 56.046 56.100 0.110 0.000 1.079 352 R CB 0.229 30.539 30.300 0.017 0.000 1.317 352 R HN 0.385 nan 8.270 nan 0.000 0.568 353 K N 0.724 121.258 120.400 0.223 0.000 2.059 353 K HA -0.225 4.095 4.320 0.000 0.000 0.212 353 K C 0.972 177.679 176.600 0.179 0.000 1.050 353 K CA 1.693 58.117 56.287 0.228 0.000 0.927 353 K CB -0.094 32.492 32.500 0.142 0.000 0.714 353 K HN 0.197 nan 8.250 nan 0.000 0.447 354 E N -0.203 120.068 120.200 0.118 0.000 2.153 354 E HA -0.199 4.151 4.350 0.000 0.000 0.194 354 E C 1.945 178.611 176.600 0.110 0.000 0.988 354 E CA 1.132 57.588 56.400 0.093 0.000 0.811 354 E CB -0.232 29.500 29.700 0.052 0.000 0.746 354 E HN 0.428 nan 8.360 nan 0.000 0.466 355 Y N -0.140 120.130 120.300 -0.050 0.000 2.184 355 Y HA -0.197 4.353 4.550 0.000 0.000 0.290 355 Y C 1.614 177.483 175.900 -0.052 0.000 1.129 355 Y CA 1.431 59.455 58.100 -0.126 0.000 1.144 355 Y CB -0.520 37.715 38.460 -0.375 0.000 0.995 355 Y HN 0.039 nan 8.280 nan 0.000 0.513 356 W N 0.464 121.754 121.300 -0.017 0.000 2.363 356 W HA -0.139 4.521 4.660 -0.000 0.000 0.296 356 W C 2.566 179.017 176.519 -0.113 0.000 1.212 356 W CA 1.173 58.446 57.345 -0.120 0.000 1.260 356 W CB -0.209 29.256 29.460 0.008 0.000 1.131 356 W HN -0.101 nan 8.180 nan 0.000 0.530 357 R N -0.902 119.700 120.500 0.169 0.000 2.115 357 R HA -0.188 4.152 4.340 0.000 0.000 0.230 357 R C 2.109 178.440 176.300 0.052 0.000 1.111 357 R CA 1.659 57.819 56.100 0.100 0.000 0.976 357 R CB -0.784 29.574 30.300 0.097 0.000 0.870 357 R HN 0.307 nan 8.270 nan 0.000 0.445 358 Y N 0.726 120.967 120.300 -0.099 0.000 2.200 358 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 358 Y C 1.725 177.525 175.900 -0.166 0.000 1.137 358 Y CA 1.198 59.221 58.100 -0.129 0.000 1.163 358 Y CB -0.040 38.330 38.460 -0.150 0.000 0.988 358 Y HN -0.094 nan 8.280 nan 0.000 0.518 359 I N 0.783 121.091 120.570 -0.436 0.000 2.226 359 I HA -0.195 3.975 4.170 0.000 0.000 0.245 359 I C 2.680 178.663 176.117 -0.224 0.000 1.100 359 I CA 1.513 62.545 61.300 -0.446 0.000 1.374 359 I CB -1.970 35.867 38.000 -0.272 0.000 1.057 359 I HN 0.442 nan 8.210 nan 0.000 0.413 360 G N 1.027 109.772 108.800 -0.091 0.000 2.459 360 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 360 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 360 G C 1.841 176.695 174.900 -0.078 0.000 1.183 360 G CA 0.498 45.572 45.100 -0.043 0.000 0.776 360 G HN 0.316 nan 8.290 nan 0.000 0.552 361 R N 0.362 120.805 120.500 -0.096 0.000 2.117 361 R HA -0.069 4.271 4.340 0.000 0.000 0.243 361 R C 2.962 179.179 176.300 -0.138 0.000 1.143 361 R CA 1.470 57.515 56.100 -0.091 0.000 0.968 361 R CB -0.439 29.823 30.300 -0.062 0.000 0.863 361 R HN 0.330 nan 8.270 nan 0.000 0.444 362 S N 1.189 116.742 115.700 -0.245 0.000 2.382 362 S HA -0.057 4.413 4.470 0.000 0.000 0.228 362 S C 2.000 176.500 174.600 -0.166 0.000 1.027 362 S CA 0.950 58.996 58.200 -0.258 0.000 0.991 362 S CB -0.125 62.821 63.200 -0.423 0.000 0.823 362 S HN 0.219 nan 8.310 nan 0.000 0.469 363 L N 1.263 122.424 121.223 -0.102 0.000 2.056 363 L HA -0.125 4.215 4.340 0.000 0.000 0.207 363 L C 2.890 179.765 176.870 0.008 0.000 1.078 363 L CA 1.026 55.874 54.840 0.014 0.000 0.749 363 L CB -0.577 41.523 42.059 0.069 0.000 0.901 363 L HN 0.307 nan 8.230 nan 0.000 0.433 364 Q N 0.211 119.995 119.800 -0.026 0.000 1.975 364 Q HA -0.215 4.125 4.340 0.000 0.000 0.205 364 Q C 2.394 178.363 176.000 -0.053 0.000 0.990 364 Q CA 2.240 58.029 55.803 -0.023 0.000 0.845 364 Q CB -0.438 28.282 28.738 -0.030 0.000 0.913 364 Q HN 0.607 nan 8.270 nan 0.000 0.420 365 S N -0.095 115.557 115.700 -0.080 0.000 2.547 365 S HA -0.082 4.388 4.470 0.000 0.000 0.235 365 S C 1.586 176.101 174.600 -0.143 0.000 0.980 365 S CA 1.119 59.264 58.200 -0.090 0.000 0.941 365 S CB 0.035 63.187 63.200 -0.080 0.000 0.763 365 S HN 0.232 nan 8.310 nan 0.000 0.532 366 K N 0.363 120.620 120.400 -0.239 0.000 2.367 366 K HA 0.167 4.487 4.320 0.000 0.000 0.195 366 K C -0.516 175.724 176.600 -0.600 0.000 1.060 366 K CA 0.086 56.109 56.287 -0.440 0.000 1.022 366 K CB 0.353 32.498 32.500 -0.592 0.000 0.894 366 K HN 0.557 nan 8.250 nan 0.000 0.540 367 H N -0.392 118.662 119.070 -0.028 0.000 2.488 367 H HA 0.374 4.930 4.556 0.000 0.000 0.237 367 H C -1.313 174.000 175.328 -0.025 0.000 1.395 367 H CA -0.576 55.458 56.048 -0.024 0.000 1.491 367 H CB 1.391 31.139 29.762 -0.023 0.000 1.567 367 H HN -0.067 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.728 115.700 0.047 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.214 58.200 0.023 0.000 1.107 368 S CB 0.000 63.203 63.200 0.004 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517