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 3eu5_1_A 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 SKHSR 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 0.000 175.817 175.800 0.028 0.000 0.967 55 F CA 0.000 58.016 58.000 0.026 0.000 1.383 55 F CB 0.000 39.012 39.000 0.020 0.000 1.145 56 L N 2.148 123.481 121.223 0.183 0.000 2.264 56 L HA 0.491 4.832 4.340 0.001 0.000 0.287 56 L C 0.128 177.099 176.870 0.169 0.000 1.039 56 L CA -0.162 54.743 54.840 0.109 0.000 0.829 56 L CB 1.134 43.214 42.059 0.035 0.000 1.211 56 L HN 0.121 nan 8.230 nan 0.000 0.427 57 S N 4.206 119.986 115.700 0.134 0.000 2.592 57 S HA 0.255 4.726 4.470 0.001 0.000 0.271 57 S C 1.210 175.864 174.600 0.090 0.000 1.326 57 S CA -0.399 57.861 58.200 0.099 0.000 1.024 57 S CB 0.606 63.835 63.200 0.049 0.000 0.921 57 S HN 0.758 nan 8.310 nan 0.000 0.527 58 L N 2.166 123.336 121.223 -0.087 0.000 2.478 58 L HA 0.088 4.429 4.340 0.001 0.000 0.223 58 L C 0.991 177.660 176.870 -0.336 0.000 1.140 58 L CA 0.636 55.210 54.840 -0.444 0.000 0.842 58 L CB -0.194 41.655 42.059 -0.349 0.000 0.953 58 L HN 0.613 nan 8.230 nan 0.000 0.452 59 D N -1.327 119.000 120.400 -0.122 0.000 2.379 59 D HA 0.012 4.653 4.640 0.001 0.000 0.208 59 D C 0.976 177.273 176.300 -0.006 0.000 1.065 59 D CA 0.163 54.125 54.000 -0.062 0.000 0.848 59 D CB 0.369 41.147 40.800 -0.038 0.000 0.949 59 D HN -0.041 nan 8.370 nan 0.000 0.509 60 S N 1.499 117.218 115.700 0.032 0.000 2.558 60 S HA -0.007 4.464 4.470 0.001 0.000 0.293 60 S C -1.377 173.268 174.600 0.075 0.000 1.292 60 S CA -0.921 57.315 58.200 0.059 0.000 1.063 60 S CB 1.169 64.422 63.200 0.088 0.000 0.831 60 S HN -0.123 nan 8.310 nan 0.000 0.499 61 P HA -0.042 nan 4.420 nan 0.000 0.218 61 P C 0.951 178.284 177.300 0.056 0.000 1.148 61 P CA 1.258 64.383 63.100 0.043 0.000 0.822 61 P CB -0.301 31.412 31.700 0.022 0.000 0.784 62 T N -5.052 109.530 114.554 0.047 0.000 3.273 62 T HA 0.085 4.436 4.350 0.001 0.000 0.254 62 T C 0.169 174.890 174.700 0.035 0.000 1.002 62 T CA -0.650 61.466 62.100 0.026 0.000 0.913 62 T CB -1.355 67.509 68.868 -0.006 0.000 1.056 62 T HN -0.064 nan 8.240 nan 0.000 0.576 63 Y N 2.025 122.307 120.300 -0.030 0.000 2.620 63 Y HA 0.381 4.931 4.550 0.001 0.000 0.330 63 Y C -0.422 175.452 175.900 -0.044 0.000 1.186 63 Y CA -0.538 57.539 58.100 -0.039 0.000 1.467 63 Y CB 0.415 38.862 38.460 -0.021 0.000 1.262 63 Y HN 0.099 nan 8.280 nan 0.000 0.550 64 V N 7.840 127.293 119.914 -0.769 0.000 2.540 64 V HA 0.254 4.374 4.120 0.001 0.000 0.302 64 V C -0.173 175.396 176.094 -0.876 0.000 1.035 64 V CA -1.334 60.622 62.300 -0.573 0.000 0.873 64 V CB 1.605 33.218 31.823 -0.350 0.000 0.992 64 V HN 0.682 nan 8.190 nan 0.000 0.428 65 L N 3.482 124.446 121.223 -0.431 0.000 2.529 65 L HA 0.024 4.365 4.340 0.001 0.000 0.287 65 L C 1.241 177.925 176.870 -0.311 0.000 1.241 65 L CA 0.256 54.959 54.840 -0.228 0.000 0.857 65 L CB -0.040 42.021 42.059 0.003 0.000 1.113 65 L HN 0.679 nan 8.230 nan 0.000 0.504 66 Y N 1.609 121.671 120.300 -0.395 0.000 2.151 66 Y HA -0.284 4.267 4.550 0.001 0.000 0.284 66 Y C 2.551 178.118 175.900 -0.556 0.000 1.166 66 Y CA 2.044 59.720 58.100 -0.707 0.000 1.163 66 Y CB -0.324 37.404 38.460 -1.219 0.000 0.974 66 Y HN 0.567 nan 8.280 nan 0.000 0.511 67 R N -0.187 120.289 120.500 -0.040 0.000 2.193 67 R HA -0.114 4.227 4.340 0.001 0.000 0.229 67 R C 0.385 176.718 176.300 0.055 0.000 1.110 67 R CA 1.884 58.079 56.100 0.157 0.000 0.988 67 R CB -0.364 30.074 30.300 0.231 0.000 0.871 67 R HN 0.155 nan 8.270 nan 0.000 0.458 68 D N 0.581 120.960 120.400 -0.035 0.000 2.358 68 D HA 0.104 4.745 4.640 0.001 0.000 0.224 68 D C -0.310 175.947 176.300 -0.072 0.000 1.123 68 D CA 0.143 54.118 54.000 -0.042 0.000 0.833 68 D CB 0.298 41.062 40.800 -0.059 0.000 0.946 68 D HN 0.220 nan 8.370 nan 0.000 0.505 69 R N 0.126 120.582 120.500 -0.074 0.000 2.393 69 R HA 0.552 4.893 4.340 0.001 0.000 0.310 69 R C 0.813 177.143 176.300 0.050 0.000 0.968 69 R CA -0.418 55.654 56.100 -0.046 0.000 0.867 69 R CB 1.818 32.079 30.300 -0.065 0.000 1.124 69 R HN -0.119 nan 8.270 nan 0.000 0.450 70 A N 2.871 125.703 122.820 0.020 0.000 1.969 70 A HA -0.143 4.178 4.320 0.001 0.000 0.218 70 A C 1.250 178.842 177.584 0.014 0.000 1.169 70 A CA 1.182 53.231 52.037 0.020 0.000 0.635 70 A CB -0.104 18.893 19.000 -0.004 0.000 0.810 70 A HN 0.766 nan 8.150 nan 0.000 0.445 71 E N -1.636 118.556 120.200 -0.013 0.000 2.472 71 E HA -0.142 4.208 4.350 0.001 0.000 0.200 71 E C 0.507 176.947 176.600 -0.267 0.000 1.046 71 E CA 0.715 57.025 56.400 -0.149 0.000 0.871 71 E CB -0.286 29.262 29.700 -0.254 0.000 0.806 71 E HN 0.892 nan 8.360 nan 0.000 0.533 72 W N -0.557 120.725 121.300 -0.030 0.000 2.846 72 W HA 0.527 5.187 4.660 0.001 0.000 0.391 72 W C 1.597 178.166 176.519 0.084 0.000 1.011 72 W CA -0.156 57.203 57.345 0.023 0.000 1.832 72 W CB 0.288 29.702 29.460 -0.076 0.000 1.151 72 W HN 0.061 nan 8.180 nan 0.000 0.582 73 A N 0.824 123.757 122.820 0.189 0.000 2.019 73 A HA -0.224 4.097 4.320 0.001 0.000 0.219 73 A C 1.865 179.526 177.584 0.128 0.000 1.164 73 A CA 2.054 54.179 52.037 0.146 0.000 0.644 73 A CB -0.584 18.462 19.000 0.077 0.000 0.805 73 A HN 0.410 nan 8.150 nan 0.000 0.449 74 D N -1.215 119.244 120.400 0.098 0.000 2.363 74 D HA 0.036 4.677 4.640 0.001 0.000 0.226 74 D C 0.453 176.815 176.300 0.103 0.000 1.020 74 D CA 0.312 54.353 54.000 0.069 0.000 0.892 74 D CB 0.049 40.859 40.800 0.018 0.000 0.900 74 D HN 0.447 nan 8.370 nan 0.000 0.531 75 I N 0.941 121.625 120.570 0.190 0.000 2.582 75 I HA 0.130 4.301 4.170 0.001 0.000 0.292 75 I C -1.041 175.186 176.117 0.183 0.000 1.066 75 I CA -0.835 60.588 61.300 0.205 0.000 1.053 75 I CB 2.404 40.595 38.000 0.319 0.000 1.241 75 I HN -0.273 nan 8.210 nan 0.000 0.421 76 D N 8.807 129.241 120.400 0.057 0.000 2.277 76 D HA 0.267 4.908 4.640 0.001 0.000 0.249 76 D C -2.227 173.945 176.300 -0.214 0.000 1.134 76 D CA -0.826 53.150 54.000 -0.040 0.000 0.863 76 D CB 1.230 42.009 40.800 -0.035 0.000 1.143 76 D HN 0.250 nan 8.370 nan 0.000 0.458 77 P HA -0.018 nan 4.420 nan 0.000 0.266 77 P C -0.353 176.759 177.300 -0.314 0.000 1.195 77 P CA -0.186 62.531 63.100 -0.640 0.000 0.768 77 P CB 0.825 32.139 31.700 -0.643 0.000 0.838 78 V N 5.756 125.504 119.914 -0.277 0.000 2.334 78 V HA 0.259 4.380 4.120 0.001 0.000 0.281 78 V C -2.056 173.960 176.094 -0.129 0.000 1.016 78 V CA -1.904 60.297 62.300 -0.164 0.000 0.832 78 V CB 1.255 32.989 31.823 -0.148 0.000 0.999 78 V HN 0.516 nan 8.190 nan 0.000 0.439 79 P HA 0.166 nan 4.420 nan 0.000 0.274 79 P C -0.559 176.725 177.300 -0.027 0.000 1.231 79 P CA -0.408 62.663 63.100 -0.048 0.000 0.790 79 P CB 0.525 32.210 31.700 -0.026 0.000 0.951 80 Q N 2.037 121.833 119.800 -0.006 0.000 2.311 80 Q HA 0.033 4.374 4.340 0.001 0.000 0.272 80 Q C -0.216 175.800 176.000 0.026 0.000 1.012 80 Q CA -0.068 55.743 55.803 0.014 0.000 0.891 80 Q CB 0.034 28.792 28.738 0.034 0.000 1.201 80 Q HN 0.222 nan 8.270 nan 0.000 0.391 81 N N 3.710 122.421 118.700 0.019 0.000 2.521 81 N HA 0.046 4.787 4.740 0.001 0.000 0.236 81 N C -0.908 174.620 175.510 0.031 0.000 1.067 81 N CA -0.114 52.949 53.050 0.021 0.000 0.939 81 N CB 0.840 39.334 38.487 0.011 0.000 1.201 81 N HN 0.552 nan 8.380 nan 0.000 0.511 82 D N 2.221 122.645 120.400 0.040 0.000 2.339 82 D HA 0.190 4.831 4.640 0.001 0.000 0.217 82 D C 1.037 177.351 176.300 0.024 0.000 1.050 82 D CA 0.575 54.598 54.000 0.039 0.000 0.856 82 D CB -0.044 40.786 40.800 0.049 0.000 0.922 82 D HN 0.760 nan 8.370 nan 0.000 0.518 83 G N 1.264 110.076 108.800 0.020 0.000 2.725 83 G HA2 -0.221 3.739 3.960 0.001 0.000 0.220 83 G HA3 -0.221 3.739 3.960 0.001 0.000 0.220 83 G C -1.826 173.081 174.900 0.012 0.000 1.357 83 G CA -0.167 44.941 45.100 0.013 0.000 0.866 83 G HN 0.074 nan 8.290 nan 0.000 0.548 84 P HA 0.194 nan 4.420 nan 0.000 0.224 84 P C 0.747 178.049 177.300 0.004 0.000 1.159 84 P CA 1.445 64.549 63.100 0.006 0.000 0.824 84 P CB 0.281 31.984 31.700 0.005 0.000 0.833 85 S N -0.257 115.444 115.700 0.002 0.000 2.399 85 S HA 0.552 5.023 4.470 0.001 0.000 0.215 85 S C -2.664 171.934 174.600 -0.002 0.000 1.456 85 S CA -1.387 56.812 58.200 -0.002 0.000 1.199 85 S CB 0.064 63.262 63.200 -0.003 0.000 1.063 85 S HN -0.101 nan 8.310 nan 0.000 0.476 86 P HA 0.263 nan 4.420 nan 0.000 0.268 86 P C -0.035 177.258 177.300 -0.013 0.000 1.208 86 P CA -0.441 62.656 63.100 -0.004 0.000 0.777 86 P CB 0.441 32.137 31.700 -0.006 0.000 0.875 87 V N -1.111 118.796 119.914 -0.013 0.000 3.103 87 V HA 0.480 4.601 4.120 0.001 0.000 0.318 87 V C 0.666 176.744 176.094 -0.028 0.000 1.114 87 V CA -0.810 61.478 62.300 -0.020 0.000 1.020 87 V CB 1.220 33.035 31.823 -0.013 0.000 1.085 87 V HN 0.623 nan 8.190 nan 0.000 0.446 88 V N -2.002 117.890 119.914 -0.036 0.000 5.257 88 V HA -0.249 3.871 4.120 0.001 0.000 0.265 88 V C 0.305 176.353 176.094 -0.078 0.000 0.646 88 V CA 1.683 63.953 62.300 -0.051 0.000 0.650 88 V CB -2.379 29.424 31.823 -0.034 0.000 0.424 88 V HN 1.454 nan 8.190 nan 0.000 0.862 89 Q N 0.854 120.599 119.800 -0.091 0.000 2.295 89 Q HA 0.594 4.934 4.340 0.001 0.000 0.259 89 Q C -0.029 175.825 176.000 -0.243 0.000 0.976 89 Q CA -0.741 54.982 55.803 -0.133 0.000 0.923 89 Q CB 0.973 29.655 28.738 -0.093 0.000 1.185 89 Q HN 0.858 nan 8.270 nan 0.000 0.410 90 I N 5.055 125.370 120.570 -0.426 0.000 2.352 90 I HA 0.115 4.285 4.170 0.001 0.000 0.290 90 I C -0.030 175.570 176.117 -0.861 0.000 1.036 90 I CA -0.670 60.225 61.300 -0.674 0.000 1.336 90 I CB 0.895 38.365 38.000 -0.883 0.000 1.407 90 I HN 0.565 nan 8.210 nan 0.000 0.497 91 I N 7.965 128.235 120.570 -0.499 0.000 2.293 91 I HA 0.079 4.250 4.170 0.001 0.000 0.299 91 I C 0.028 175.957 176.117 -0.314 0.000 1.153 91 I CA -0.372 60.730 61.300 -0.330 0.000 1.302 91 I CB -1.403 36.499 38.000 -0.163 0.000 1.460 91 I HN 0.348 nan 8.210 nan 0.000 0.552 92 Y N 3.259 123.488 120.300 -0.117 0.000 2.480 92 Y HA 0.083 4.634 4.550 0.001 0.000 0.338 92 Y C 1.655 177.527 175.900 -0.046 0.000 1.220 92 Y CA -0.013 57.987 58.100 -0.167 0.000 1.430 92 Y CB 0.332 38.752 38.460 -0.066 0.000 1.311 92 Y HN 0.618 nan 8.280 nan 0.000 0.575 93 S N 0.719 116.493 115.700 0.124 0.000 2.587 93 S HA -0.021 4.450 4.470 0.001 0.000 0.260 93 S C 1.143 175.866 174.600 0.205 0.000 1.353 93 S CA -0.134 58.146 58.200 0.133 0.000 0.995 93 S CB 0.808 64.075 63.200 0.111 0.000 0.912 93 S HN 0.838 nan 8.310 nan 0.000 0.568 94 E N 0.626 120.921 120.200 0.159 0.000 2.152 94 E HA -0.057 4.294 4.350 0.001 0.000 0.192 94 E C 1.868 178.586 176.600 0.197 0.000 0.983 94 E CA 0.900 57.401 56.400 0.168 0.000 0.818 94 E CB -0.098 29.680 29.700 0.130 0.000 0.758 94 E HN 0.693 nan 8.360 nan 0.000 0.467 95 K N -0.283 120.232 120.400 0.191 0.000 2.057 95 K HA -0.164 4.157 4.320 0.001 0.000 0.207 95 K C 1.971 178.694 176.600 0.204 0.000 1.049 95 K CA 1.327 57.730 56.287 0.193 0.000 0.931 95 K CB -0.286 32.261 32.500 0.078 0.000 0.714 95 K HN 0.156 nan 8.250 nan 0.000 0.440 96 F N 2.055 122.061 119.950 0.093 0.000 2.075 96 F HA -0.210 4.317 4.527 0.001 0.000 0.297 96 F C 2.663 178.510 175.800 0.079 0.000 1.113 96 F CA 1.639 59.701 58.000 0.104 0.000 1.218 96 F CB -0.154 38.905 39.000 0.099 0.000 0.984 96 F HN -0.121 nan 8.300 nan 0.000 0.472 97 R N 0.230 120.937 120.500 0.345 0.000 2.096 97 R HA -0.222 4.119 4.340 0.001 0.000 0.235 97 R C 2.010 178.357 176.300 0.078 0.000 1.127 97 R CA 2.168 58.365 56.100 0.162 0.000 0.968 97 R CB -0.789 29.615 30.300 0.172 0.000 0.861 97 R HN 0.449 nan 8.270 nan 0.000 0.440 98 D N -0.512 119.956 120.400 0.113 0.000 2.097 98 D HA -0.136 4.505 4.640 0.001 0.000 0.195 98 D C 1.848 178.157 176.300 0.014 0.000 0.989 98 D CA 1.505 55.580 54.000 0.125 0.000 0.827 98 D CB 0.100 41.012 40.800 0.187 0.000 0.966 98 D HN 0.109 nan 8.370 nan 0.000 0.456 99 V N -0.268 119.577 119.914 -0.114 0.000 2.343 99 V HA -0.241 3.880 4.120 0.001 0.000 0.247 99 V C 1.915 177.724 176.094 -0.476 0.000 1.051 99 V CA 1.611 63.644 62.300 -0.446 0.000 1.036 99 V CB -0.718 30.826 31.823 -0.464 0.000 0.654 99 V HN 0.338 nan 8.190 nan 0.000 0.451 100 Y N 0.013 120.091 120.300 -0.370 0.000 2.395 100 Y HA -0.105 4.446 4.550 0.001 0.000 0.293 100 Y C 2.369 178.162 175.900 -0.177 0.000 1.123 100 Y CA 1.193 59.105 58.100 -0.313 0.000 1.227 100 Y CB -0.163 38.005 38.460 -0.487 0.000 1.012 100 Y HN 0.302 nan 8.280 nan 0.000 0.552 101 D N -1.009 119.346 120.400 -0.075 0.000 2.117 101 D HA -0.197 4.444 4.640 0.001 0.000 0.197 101 D C 1.678 177.791 176.300 -0.313 0.000 0.987 101 D CA 1.574 55.474 54.000 -0.166 0.000 0.829 101 D CB -0.396 40.300 40.800 -0.174 0.000 0.961 101 D HN 0.350 nan 8.370 nan 0.000 0.460 102 Y N -0.640 119.482 120.300 -0.296 0.000 2.337 102 Y HA -0.047 4.503 4.550 0.001 0.000 0.293 102 Y C 2.064 177.756 175.900 -0.347 0.000 1.123 102 Y CA 0.339 58.209 58.100 -0.384 0.000 1.201 102 Y CB -0.326 37.688 38.460 -0.743 0.000 1.011 102 Y HN -0.081 nan 8.280 nan 0.000 0.545 103 F N 1.082 120.810 119.950 -0.371 0.000 2.095 103 F HA -0.226 4.302 4.527 0.001 0.000 0.298 103 F C 2.254 177.896 175.800 -0.263 0.000 1.104 103 F CA 1.599 59.386 58.000 -0.356 0.000 1.232 103 F CB -0.354 38.328 39.000 -0.529 0.000 0.987 103 F HN -0.182 nan 8.300 nan 0.000 0.475 104 R N 0.159 120.518 120.500 -0.235 0.000 2.091 104 R HA -0.175 4.166 4.340 0.001 0.000 0.238 104 R C 2.479 178.562 176.300 -0.362 0.000 1.136 104 R CA 1.442 57.363 56.100 -0.299 0.000 0.959 104 R CB -0.868 29.362 30.300 -0.118 0.000 0.856 104 R HN 0.439 nan 8.270 nan 0.000 0.437 105 A N 0.330 122.980 122.820 -0.283 0.000 1.873 105 A HA -0.091 4.229 4.320 0.001 0.000 0.215 105 A C 2.336 179.808 177.584 -0.187 0.000 1.186 105 A CA 1.201 53.115 52.037 -0.204 0.000 0.616 105 A CB -0.536 18.363 19.000 -0.170 0.000 0.823 105 A HN 0.125 nan 8.150 nan 0.000 0.442 106 V N -0.270 119.528 119.914 -0.193 0.000 2.287 106 V HA -0.255 3.866 4.120 0.001 0.000 0.248 106 V C 2.521 178.358 176.094 -0.429 0.000 1.053 106 V CA 2.119 64.325 62.300 -0.158 0.000 1.027 106 V CB -0.716 31.097 31.823 -0.016 0.000 0.646 106 V HN 0.592 nan 8.190 nan 0.000 0.447 107 L N -0.114 120.600 121.223 -0.849 0.000 1.989 107 L HA -0.244 4.096 4.340 0.001 0.000 0.211 107 L C 2.591 179.166 176.870 -0.492 0.000 1.071 107 L CA 2.534 56.769 54.840 -1.009 0.000 0.749 107 L CB -0.778 40.608 42.059 -1.122 0.000 0.890 107 L HN 0.439 nan 8.230 nan 0.000 0.431 108 Q N -0.040 119.549 119.800 -0.352 0.000 2.112 108 Q HA -0.252 4.088 4.340 0.001 0.000 0.206 108 Q C 1.905 177.829 176.000 -0.127 0.000 0.987 108 Q CA 2.186 57.871 55.803 -0.196 0.000 0.858 108 Q CB -0.190 28.455 28.738 -0.155 0.000 0.905 108 Q HN 0.659 nan 8.270 nan 0.000 0.420 109 R N -0.142 120.290 120.500 -0.114 0.000 2.356 109 R HA 0.048 4.389 4.340 0.001 0.000 0.234 109 R C -0.286 176.003 176.300 -0.019 0.000 0.929 109 R CA 0.662 56.732 56.100 -0.050 0.000 1.084 109 R CB -0.055 30.229 30.300 -0.028 0.000 1.105 109 R HN 0.089 nan 8.270 nan 0.000 0.515 110 D N 2.463 122.834 120.400 -0.047 0.000 2.697 110 D HA -0.206 4.435 4.640 0.001 0.000 0.235 110 D C -0.772 175.627 176.300 0.165 0.000 1.167 110 D CA 0.983 55.031 54.000 0.080 0.000 0.656 110 D CB -0.814 40.047 40.800 0.101 0.000 1.025 110 D HN 0.721 nan 8.370 nan 0.000 0.419 111 E N 0.822 121.123 120.200 0.168 0.000 2.180 111 E HA 0.105 4.456 4.350 0.001 0.000 0.283 111 E C 0.126 176.872 176.600 0.242 0.000 1.061 111 E CA -0.482 56.016 56.400 0.163 0.000 0.861 111 E CB 0.506 30.279 29.700 0.121 0.000 1.056 111 E HN 0.123 nan 8.360 nan 0.000 0.407 112 R N 3.523 124.101 120.500 0.130 0.000 4.231 112 R HA 0.140 4.481 4.340 0.001 0.000 0.250 112 R C -0.389 175.926 176.300 0.025 0.000 1.600 112 R CA -0.196 55.942 56.100 0.063 0.000 1.523 112 R CB 0.055 30.362 30.300 0.011 0.000 1.422 112 R HN 0.445 nan 8.270 nan 0.000 0.759 113 S N -1.139 114.599 115.700 0.063 0.000 2.608 113 S HA 0.176 4.647 4.470 0.001 0.000 0.291 113 S C 1.075 175.702 174.600 0.045 0.000 1.146 113 S CA -0.830 57.383 58.200 0.022 0.000 1.043 113 S CB 2.555 65.756 63.200 0.002 0.000 1.037 113 S HN 0.273 nan 8.310 nan 0.000 0.520 114 E N 1.824 122.020 120.200 -0.006 0.000 2.118 114 E HA -0.233 4.118 4.350 0.001 0.000 0.195 114 E C 2.082 178.754 176.600 0.119 0.000 0.992 114 E CA 2.004 58.416 56.400 0.021 0.000 0.804 114 E CB -0.241 29.425 29.700 -0.056 0.000 0.741 114 E HN 0.814 nan 8.360 nan 0.000 0.458 115 R N -0.037 120.499 120.500 0.060 0.000 2.092 115 R HA 0.071 4.411 4.340 0.001 0.000 0.231 115 R C 2.338 178.867 176.300 0.381 0.000 1.119 115 R CA 1.286 57.470 56.100 0.141 0.000 0.970 115 R CB -0.654 29.531 30.300 -0.192 0.000 0.864 115 R HN 0.135 nan 8.270 nan 0.000 0.440 116 A N 1.100 124.124 122.820 0.340 0.000 1.933 116 A HA -0.142 4.179 4.320 0.001 0.000 0.218 116 A C 1.995 179.772 177.584 0.323 0.000 1.175 116 A CA 1.119 53.407 52.037 0.419 0.000 0.628 116 A CB -0.693 18.553 19.000 0.411 0.000 0.814 116 A HN 0.475 nan 8.150 nan 0.000 0.444 117 F N 0.796 120.803 119.950 0.094 0.000 2.134 117 F HA -0.131 4.396 4.527 0.001 0.000 0.299 117 F C 2.152 177.952 175.800 0.001 0.000 1.097 117 F CA 2.087 60.089 58.000 0.005 0.000 1.264 117 F CB -0.097 38.872 39.000 -0.051 0.000 1.001 117 F HN 0.115 nan 8.300 nan 0.000 0.479 118 K N -0.225 120.233 120.400 0.098 0.000 2.097 118 K HA -0.143 4.178 4.320 0.001 0.000 0.205 118 K C 1.949 178.547 176.600 -0.003 0.000 1.050 118 K CA 1.249 57.534 56.287 -0.003 0.000 0.938 118 K CB -0.579 32.003 32.500 0.136 0.000 0.718 118 K HN 0.264 nan 8.250 nan 0.000 0.442 119 L N 1.859 123.157 121.223 0.125 0.000 2.079 119 L HA -0.189 4.152 4.340 0.001 0.000 0.210 119 L C 2.349 179.128 176.870 -0.152 0.000 1.081 119 L CA 2.181 57.036 54.840 0.025 0.000 0.752 119 L CB -1.044 41.047 42.059 0.054 0.000 0.896 119 L HN 0.309 nan 8.230 nan 0.000 0.433 120 T N -3.543 110.917 114.554 -0.156 0.000 2.867 120 T HA -0.200 4.151 4.350 0.001 0.000 0.268 120 T C 2.160 176.594 174.700 -0.442 0.000 1.057 120 T CA 0.838 62.766 62.100 -0.286 0.000 1.136 120 T CB -0.500 68.234 68.868 -0.222 0.000 0.874 120 T HN 0.284 nan 8.240 nan 0.000 0.466 121 R N 1.484 121.723 120.500 -0.436 0.000 2.083 121 R HA -0.121 4.219 4.340 0.001 0.000 0.237 121 R C 1.848 178.006 176.300 -0.237 0.000 1.137 121 R CA 2.003 57.875 56.100 -0.380 0.000 0.951 121 R CB -0.863 29.214 30.300 -0.373 0.000 0.851 121 R HN 0.445 nan 8.270 nan 0.000 0.434 122 D N 0.120 120.400 120.400 -0.200 0.000 2.092 122 D HA -0.129 4.512 4.640 0.001 0.000 0.193 122 D C 1.766 177.897 176.300 -0.282 0.000 0.994 122 D CA 1.749 55.650 54.000 -0.165 0.000 0.828 122 D CB -0.423 40.325 40.800 -0.087 0.000 0.963 122 D HN 0.291 nan 8.370 nan 0.000 0.450 123 A N 0.525 123.061 122.820 -0.472 0.000 1.940 123 A HA -0.171 4.150 4.320 0.001 0.000 0.219 123 A C 2.401 179.742 177.584 -0.405 0.000 1.176 123 A CA 1.092 52.695 52.037 -0.723 0.000 0.631 123 A CB -0.776 17.544 19.000 -1.134 0.000 0.814 123 A HN 0.223 nan 8.150 nan 0.000 0.446 124 I N -0.802 119.514 120.570 -0.424 0.000 2.252 124 I HA -0.239 3.932 4.170 0.001 0.000 0.245 124 I C 2.506 178.546 176.117 -0.129 0.000 1.102 124 I CA 1.660 62.748 61.300 -0.354 0.000 1.385 124 I CB -0.253 37.390 38.000 -0.594 0.000 1.064 124 I HN 0.535 nan 8.210 nan 0.000 0.414 125 E N 1.144 121.282 120.200 -0.104 0.000 2.160 125 E HA -0.236 4.115 4.350 0.001 0.000 0.195 125 E C 2.200 178.808 176.600 0.015 0.000 0.991 125 E CA 1.219 57.603 56.400 -0.027 0.000 0.810 125 E CB 0.006 29.690 29.700 -0.026 0.000 0.742 125 E HN 0.488 nan 8.360 nan 0.000 0.466 126 L N -0.117 121.118 121.223 0.019 0.000 2.307 126 L HA 0.051 4.391 4.340 0.001 0.000 0.211 126 L C 0.805 177.828 176.870 0.255 0.000 1.099 126 L CA 0.211 55.140 54.840 0.149 0.000 0.816 126 L CB 0.295 42.427 42.059 0.122 0.000 0.952 126 L HN 0.065 nan 8.230 nan 0.000 0.455 127 N N -0.527 118.277 118.700 0.172 0.000 2.839 127 N HA 0.193 4.934 4.740 0.001 0.000 0.230 127 N C 0.306 175.888 175.510 0.121 0.000 1.388 127 N CA 0.159 53.313 53.050 0.172 0.000 0.747 127 N CB 1.115 39.719 38.487 0.195 0.000 1.411 127 N HN 0.003 nan 8.380 nan 0.000 0.556 128 A N 1.416 124.320 122.820 0.141 0.000 2.234 128 A HA 0.068 4.389 4.320 0.001 0.000 0.216 128 A C 1.648 179.474 177.584 0.403 0.000 1.167 128 A CA 1.623 53.815 52.037 0.257 0.000 0.698 128 A CB -0.204 18.932 19.000 0.227 0.000 0.779 128 A HN 0.606 nan 8.150 nan 0.000 0.475 129 A N -0.609 122.373 122.820 0.270 0.000 2.308 129 A HA 0.140 4.461 4.320 0.001 0.000 0.217 129 A C 0.868 178.627 177.584 0.292 0.000 1.216 129 A CA -0.217 51.992 52.037 0.287 0.000 0.864 129 A CB -0.279 18.846 19.000 0.210 0.000 0.902 129 A HN 0.386 nan 8.150 nan 0.000 0.499 130 N N 1.023 119.848 118.700 0.209 0.000 2.555 130 N HA 0.093 4.833 4.740 0.001 0.000 0.244 130 N C 0.684 176.268 175.510 0.122 0.000 1.114 130 N CA -0.258 52.803 53.050 0.018 0.000 0.963 130 N CB 0.217 38.655 38.487 -0.083 0.000 1.276 130 N HN 0.520 nan 8.380 nan 0.000 0.510 131 Y N 1.901 122.376 120.300 0.292 0.000 2.333 131 Y HA -0.036 4.515 4.550 0.001 0.000 0.290 131 Y C 1.803 177.899 175.900 0.326 0.000 1.144 131 Y CA 0.693 59.002 58.100 0.349 0.000 1.228 131 Y CB -0.817 37.768 38.460 0.208 0.000 0.985 131 Y HN 0.192 nan 8.280 nan 0.000 0.542 132 T N 0.587 114.980 114.554 -0.270 0.000 2.746 132 T HA -0.157 4.194 4.350 0.001 0.000 0.267 132 T C 2.064 176.901 174.700 0.228 0.000 1.039 132 T CA 1.823 63.953 62.100 0.051 0.000 1.142 132 T CB -0.680 68.159 68.868 -0.049 0.000 0.866 132 T HN 0.290 nan 8.240 nan 0.000 0.444 133 V N -0.163 119.729 119.914 -0.037 0.000 2.295 133 V HA -0.185 3.936 4.120 0.001 0.000 0.246 133 V C 2.105 178.219 176.094 0.033 0.000 1.049 133 V CA 1.508 63.679 62.300 -0.216 0.000 1.024 133 V CB -0.774 30.661 31.823 -0.646 0.000 0.648 133 V HN 0.594 nan 8.190 nan 0.000 0.447 134 W N -0.436 120.925 121.300 0.102 0.000 2.338 134 W HA -0.207 4.453 4.660 0.001 0.000 0.304 134 W C 2.635 179.315 176.519 0.270 0.000 1.212 134 W CA 1.864 59.285 57.345 0.127 0.000 1.264 134 W CB -0.551 28.987 29.460 0.129 0.000 1.142 134 W HN 0.364 nan 8.180 nan 0.000 0.512 135 H N -1.192 118.179 119.070 0.502 0.000 2.290 135 H HA -0.280 4.277 4.556 0.001 0.000 0.298 135 H C 2.012 177.597 175.328 0.428 0.000 1.087 135 H CA 2.407 58.720 56.048 0.441 0.000 1.291 135 H CB -0.791 29.214 29.762 0.405 0.000 1.369 135 H HN 0.067 nan 8.280 nan 0.000 0.492 136 F N 1.359 121.524 119.950 0.359 0.000 2.161 136 F HA -0.156 4.372 4.527 0.001 0.000 0.300 136 F C 2.745 178.672 175.800 0.213 0.000 1.089 136 F CA 1.808 59.970 58.000 0.270 0.000 1.282 136 F CB -0.424 38.792 39.000 0.360 0.000 1.010 136 F HN 0.111 nan 8.300 nan 0.000 0.485 137 R N 0.020 120.635 120.500 0.191 0.000 2.115 137 R HA -0.125 4.215 4.340 0.001 0.000 0.230 137 R C 2.436 178.861 176.300 0.208 0.000 1.111 137 R CA 1.231 57.393 56.100 0.103 0.000 0.976 137 R CB -0.173 30.146 30.300 0.030 0.000 0.870 137 R HN 0.237 nan 8.270 nan 0.000 0.445 138 R N -0.331 120.332 120.500 0.272 0.000 2.075 138 R HA -0.063 4.278 4.340 0.001 0.000 0.232 138 R C 2.266 178.696 176.300 0.217 0.000 1.126 138 R CA 1.390 57.687 56.100 0.328 0.000 0.963 138 R CB -0.190 30.283 30.300 0.288 0.000 0.858 138 R HN 0.073 nan 8.270 nan 0.000 0.435 139 V N 1.613 121.533 119.914 0.010 0.000 2.332 139 V HA -0.278 3.842 4.120 0.001 0.000 0.248 139 V C 2.294 178.322 176.094 -0.109 0.000 1.055 139 V CA 1.768 64.031 62.300 -0.061 0.000 1.038 139 V CB -0.448 31.308 31.823 -0.111 0.000 0.651 139 V HN 0.310 nan 8.190 nan 0.000 0.450 140 L N -1.043 120.057 121.223 -0.203 0.000 2.027 140 L HA -0.170 4.171 4.340 0.001 0.000 0.206 140 L C 2.471 179.298 176.870 -0.073 0.000 1.074 140 L CA 1.390 56.130 54.840 -0.168 0.000 0.745 140 L CB -0.600 41.382 42.059 -0.129 0.000 0.898 140 L HN 0.285 nan 8.230 nan 0.000 0.433 141 L N -0.463 120.805 121.223 0.074 0.000 2.034 141 L HA -0.321 4.019 4.340 0.001 0.000 0.217 141 L C 2.934 179.790 176.870 -0.024 0.000 1.077 141 L CA 1.567 56.457 54.840 0.084 0.000 0.769 141 L CB -0.437 41.830 42.059 0.347 0.000 0.890 141 L HN 0.250 nan 8.230 nan 0.000 0.435 142 R N -0.729 119.745 120.500 -0.043 0.000 2.070 142 R HA -0.128 4.213 4.340 0.001 0.000 0.227 142 R C 2.485 178.698 176.300 -0.146 0.000 1.147 142 R CA 1.835 57.831 56.100 -0.173 0.000 0.924 142 R CB -0.389 29.779 30.300 -0.220 0.000 0.827 142 R HN 0.316 nan 8.270 nan 0.000 0.431 143 S N 1.468 117.097 115.700 -0.119 0.000 2.365 143 S HA -0.150 4.320 4.470 0.001 0.000 0.225 143 S C 1.842 176.368 174.600 -0.124 0.000 1.039 143 S CA 1.269 59.405 58.200 -0.108 0.000 1.033 143 S CB -0.324 62.823 63.200 -0.088 0.000 0.887 143 S HN 0.280 nan 8.310 nan 0.000 0.447 144 L N 0.974 122.102 121.223 -0.159 0.000 2.599 144 L HA 0.171 4.512 4.340 0.001 0.000 0.230 144 L C 0.848 177.607 176.870 -0.185 0.000 1.141 144 L CA 0.073 54.801 54.840 -0.187 0.000 0.877 144 L CB -0.803 41.092 42.059 -0.274 0.000 1.009 144 L HN 0.335 nan 8.230 nan 0.000 0.447 145 Q N 1.614 121.316 119.800 -0.162 0.000 2.453 145 Q HA -0.170 4.170 4.340 0.001 0.000 0.330 145 Q C -0.450 175.461 176.000 -0.147 0.000 1.417 145 Q CA 0.476 56.193 55.803 -0.144 0.000 0.902 145 Q CB -0.373 28.293 28.738 -0.120 0.000 1.154 145 Q HN 0.246 nan 8.270 nan 0.000 0.395 146 K N 0.950 121.249 120.400 -0.168 0.000 2.168 146 K HA 0.130 4.451 4.320 0.001 0.000 0.258 146 K C -0.108 176.447 176.600 -0.076 0.000 1.010 146 K CA -0.417 55.763 56.287 -0.178 0.000 0.929 146 K CB 0.531 32.858 32.500 -0.288 0.000 0.998 146 K HN 0.318 nan 8.250 nan 0.000 0.479 147 D N 1.790 122.151 120.400 -0.064 0.000 2.382 147 D HA -0.003 4.638 4.640 0.001 0.000 0.259 147 D C 0.773 177.092 176.300 0.031 0.000 1.224 147 D CA 0.144 54.134 54.000 -0.016 0.000 0.894 147 D CB 0.386 41.174 40.800 -0.021 0.000 1.127 147 D HN 0.337 nan 8.370 nan 0.000 0.487 148 L N 2.819 124.075 121.223 0.054 0.000 2.509 148 L HA -0.027 4.314 4.340 0.001 0.000 0.222 148 L C 1.959 178.867 176.870 0.064 0.000 1.123 148 L CA 0.109 55.004 54.840 0.091 0.000 0.856 148 L CB -0.166 41.968 42.059 0.125 0.000 0.985 148 L HN 0.394 nan 8.230 nan 0.000 0.456 149 Q N 0.929 120.753 119.800 0.041 0.000 2.119 149 Q HA -0.184 4.157 4.340 0.001 0.000 0.201 149 Q C 2.046 178.068 176.000 0.037 0.000 0.972 149 Q CA 1.678 57.496 55.803 0.026 0.000 0.847 149 Q CB -0.027 28.719 28.738 0.013 0.000 0.903 149 Q HN 0.714 nan 8.270 nan 0.000 0.433 150 E N -0.346 119.886 120.200 0.054 0.000 2.112 150 E HA -0.162 4.188 4.350 0.001 0.000 0.190 150 E C 1.726 178.405 176.600 0.132 0.000 0.979 150 E CA 0.978 57.425 56.400 0.077 0.000 0.814 150 E CB -0.196 29.545 29.700 0.068 0.000 0.762 150 E HN 0.114 nan 8.360 nan 0.000 0.460 151 E N 1.193 121.485 120.200 0.152 0.000 2.038 151 E HA -0.185 4.166 4.350 0.001 0.000 0.195 151 E C 2.104 178.818 176.600 0.191 0.000 1.000 151 E CA 1.577 58.120 56.400 0.239 0.000 0.803 151 E CB -0.153 29.696 29.700 0.248 0.000 0.750 151 E HN 0.172 nan 8.360 nan 0.000 0.448 152 M N 0.813 120.457 119.600 0.074 0.000 2.108 152 M HA -0.199 4.282 4.480 0.001 0.000 0.257 152 M C 1.694 177.964 176.300 -0.051 0.000 1.071 152 M CA 1.529 56.813 55.300 -0.027 0.000 1.093 152 M CB -1.287 31.278 32.600 -0.059 0.000 1.345 152 M HN 0.201 nan 8.290 nan 0.000 0.403 153 N N -0.603 118.103 118.700 0.009 0.000 2.244 153 N HA -0.182 4.559 4.740 0.001 0.000 0.183 153 N C 1.669 177.201 175.510 0.035 0.000 1.016 153 N CA 1.040 54.090 53.050 -0.001 0.000 0.866 153 N CB -0.688 37.820 38.487 0.035 0.000 0.980 153 N HN 0.433 nan 8.380 nan 0.000 0.430 154 Y N 1.663 121.958 120.300 -0.008 0.000 2.089 154 Y HA -0.130 4.421 4.550 0.001 0.000 0.282 154 Y C 2.301 178.196 175.900 -0.008 0.000 1.139 154 Y CA 1.097 59.206 58.100 0.015 0.000 1.123 154 Y CB -0.684 37.815 38.460 0.065 0.000 0.980 154 Y HN -0.109 nan 8.280 nan 0.000 0.493 155 I N 0.441 120.919 120.570 -0.153 0.000 2.361 155 I HA -0.283 3.888 4.170 0.001 0.000 0.251 155 I C 2.215 178.099 176.117 -0.388 0.000 1.133 155 I CA 1.109 62.226 61.300 -0.306 0.000 1.413 155 I CB -0.571 37.344 38.000 -0.143 0.000 1.073 155 I HN 0.367 nan 8.210 nan 0.000 0.424 156 I N 0.150 120.504 120.570 -0.360 0.000 2.179 156 I HA -0.303 3.867 4.170 0.001 0.000 0.242 156 I C 2.558 178.559 176.117 -0.194 0.000 1.088 156 I CA 1.479 62.529 61.300 -0.417 0.000 1.357 156 I CB -1.028 36.757 38.000 -0.357 0.000 1.051 156 I HN 0.250 nan 8.210 nan 0.000 0.409 157 A N 1.153 123.876 122.820 -0.162 0.000 1.930 157 A HA -0.148 4.172 4.320 0.001 0.000 0.217 157 A C 2.229 179.722 177.584 -0.152 0.000 1.175 157 A CA 1.184 53.157 52.037 -0.106 0.000 0.627 157 A CB -0.493 18.466 19.000 -0.070 0.000 0.815 157 A HN 0.282 nan 8.150 nan 0.000 0.443 158 I N -0.031 120.374 120.570 -0.276 0.000 2.179 158 I HA -0.217 3.954 4.170 0.001 0.000 0.242 158 I C 2.426 178.419 176.117 -0.205 0.000 1.088 158 I CA 1.303 62.444 61.300 -0.265 0.000 1.357 158 I CB -1.133 36.646 38.000 -0.368 0.000 1.051 158 I HN 0.307 nan 8.210 nan 0.000 0.409 159 I N 0.543 120.953 120.570 -0.267 0.000 2.179 159 I HA -0.289 3.882 4.170 0.001 0.000 0.242 159 I C 2.499 178.542 176.117 -0.123 0.000 1.088 159 I CA 1.218 62.341 61.300 -0.296 0.000 1.357 159 I CB -0.331 37.382 38.000 -0.479 0.000 1.051 159 I HN 0.152 nan 8.210 nan 0.000 0.409 160 E N 1.007 121.183 120.200 -0.039 0.000 2.114 160 E HA -0.276 4.075 4.350 0.001 0.000 0.199 160 E C 2.002 178.588 176.600 -0.022 0.000 1.008 160 E CA 1.695 58.091 56.400 -0.006 0.000 0.810 160 E CB 0.002 29.716 29.700 0.023 0.000 0.739 160 E HN 0.467 nan 8.360 nan 0.000 0.456 161 E N -0.513 119.662 120.200 -0.041 0.000 2.072 161 E HA -0.105 4.246 4.350 0.001 0.000 0.190 161 E C 0.174 176.762 176.600 -0.021 0.000 0.982 161 E CA 0.862 57.245 56.400 -0.028 0.000 0.803 161 E CB 0.135 29.815 29.700 -0.033 0.000 0.755 161 E HN 0.322 nan 8.360 nan 0.000 0.453 162 Q N 0.240 120.016 119.800 -0.039 0.000 3.244 162 Q HA 0.184 4.525 4.340 0.001 0.000 0.249 162 Q C -2.336 173.645 176.000 -0.033 0.000 0.951 162 Q CA -1.372 54.417 55.803 -0.022 0.000 0.740 162 Q CB 1.381 30.112 28.738 -0.010 0.000 1.334 162 Q HN 0.040 nan 8.270 nan 0.000 0.448 163 P HA -0.047 nan 4.420 nan 0.000 0.245 163 P C -0.152 177.247 177.300 0.165 0.000 1.212 163 P CA 0.471 63.650 63.100 0.132 0.000 0.774 163 P CB 0.305 32.098 31.700 0.155 0.000 0.999 164 K N 0.974 121.375 120.400 0.000 0.000 2.724 164 K HA 0.237 4.557 4.320 0.001 0.000 0.198 164 K C -0.280 176.177 176.600 -0.238 0.000 1.099 164 K CA -0.262 55.960 56.287 -0.108 0.000 1.025 164 K CB 0.117 32.634 32.500 0.028 0.000 1.509 164 K HN -0.080 nan 8.250 nan 0.000 0.564 165 N N 0.817 119.257 118.700 -0.434 0.000 2.578 165 N HA 0.067 4.808 4.740 0.001 0.000 0.282 165 N C -0.062 175.320 175.510 -0.213 0.000 1.119 165 N CA -0.331 52.601 53.050 -0.198 0.000 0.948 165 N CB 0.679 39.134 38.487 -0.053 0.000 1.546 165 N HN 0.096 nan 8.380 nan 0.000 0.525 166 Y N 1.458 121.755 120.300 -0.005 0.000 2.224 166 Y HA -0.093 4.458 4.550 0.001 0.000 0.289 166 Y C 2.221 178.150 175.900 0.049 0.000 1.146 166 Y CA 1.240 59.407 58.100 0.111 0.000 1.182 166 Y CB 0.250 38.789 38.460 0.133 0.000 0.983 166 Y HN 0.519 nan 8.280 nan 0.000 0.524 167 Q N -0.664 119.202 119.800 0.109 0.000 2.230 167 Q HA -0.101 4.240 4.340 0.001 0.000 0.202 167 Q C 2.408 178.107 176.000 -0.502 0.000 0.963 167 Q CA 0.862 56.592 55.803 -0.122 0.000 0.866 167 Q CB -0.309 28.382 28.738 -0.077 0.000 0.931 167 Q HN 0.396 nan 8.270 nan 0.000 0.452 168 V N -1.356 118.289 119.914 -0.448 0.000 2.599 168 V HA -0.108 4.012 4.120 0.001 0.000 0.245 168 V C 1.452 177.269 176.094 -0.462 0.000 1.046 168 V CA 0.742 62.663 62.300 -0.631 0.000 1.065 168 V CB -0.168 31.397 31.823 -0.431 0.000 0.703 168 V HN 0.346 nan 8.190 nan 0.000 0.464 169 W N -0.562 120.586 121.300 -0.254 0.000 2.407 169 W HA -0.105 4.556 4.660 0.001 0.000 0.305 169 W C 2.537 178.922 176.519 -0.223 0.000 1.196 169 W CA 1.610 58.815 57.345 -0.233 0.000 1.311 169 W CB -0.560 28.823 29.460 -0.127 0.000 1.135 169 W HN 0.297 nan 8.180 nan 0.000 0.514 170 H N -1.097 117.981 119.070 0.012 0.000 2.352 170 H HA -0.252 4.305 4.556 0.001 0.000 0.299 170 H C 2.074 177.294 175.328 -0.179 0.000 1.097 170 H CA 2.296 58.297 56.048 -0.079 0.000 1.311 170 H CB -0.280 29.457 29.762 -0.042 0.000 1.377 170 H HN 0.205 nan 8.280 nan 0.000 0.504 171 H N 0.832 119.643 119.070 -0.431 0.000 2.319 171 H HA -0.124 4.432 4.556 0.001 0.000 0.299 171 H C 2.763 177.815 175.328 -0.459 0.000 1.092 171 H CA 2.303 58.048 56.048 -0.505 0.000 1.302 171 H CB -0.207 29.165 29.762 -0.649 0.000 1.373 171 H HN 0.256 nan 8.280 nan 0.000 0.497 172 R N 0.244 120.530 120.500 -0.356 0.000 2.105 172 R HA -0.165 4.175 4.340 0.001 0.000 0.239 172 R C 2.568 178.689 176.300 -0.300 0.000 1.135 172 R CA 1.794 57.683 56.100 -0.352 0.000 0.967 172 R CB -0.205 29.851 30.300 -0.408 0.000 0.861 172 R HN 0.351 nan 8.270 nan 0.000 0.442 173 R N 0.036 120.354 120.500 -0.304 0.000 2.073 173 R HA -0.093 4.248 4.340 0.001 0.000 0.234 173 R C 1.967 178.040 176.300 -0.379 0.000 1.134 173 R CA 1.791 57.738 56.100 -0.255 0.000 0.952 173 R CB -0.325 29.712 30.300 -0.437 0.000 0.850 173 R HN 0.156 nan 8.270 nan 0.000 0.433 174 V N 1.697 121.232 119.914 -0.631 0.000 2.469 174 V HA -0.261 3.859 4.120 0.001 0.000 0.251 174 V C 2.382 177.946 176.094 -0.885 0.000 1.064 174 V CA 1.748 63.580 62.300 -0.779 0.000 1.066 174 V CB -0.441 30.785 31.823 -0.996 0.000 0.667 174 V HN 0.354 nan 8.190 nan 0.000 0.461 175 L N -0.636 120.173 121.223 -0.690 0.000 2.046 175 L HA -0.139 4.201 4.340 0.001 0.000 0.208 175 L C 2.464 179.276 176.870 -0.096 0.000 1.077 175 L CA 1.161 55.760 54.840 -0.402 0.000 0.747 175 L CB -0.681 41.202 42.059 -0.293 0.000 0.896 175 L HN 0.197 nan 8.230 nan 0.000 0.432 176 V N -0.020 119.884 119.914 -0.017 0.000 2.515 176 V HA -0.233 3.888 4.120 0.001 0.000 0.250 176 V C 2.347 178.626 176.094 0.307 0.000 1.058 176 V CA 1.651 64.055 62.300 0.172 0.000 1.064 176 V CB -0.528 31.494 31.823 0.332 0.000 0.675 176 V HN 0.486 nan 8.190 nan 0.000 0.461 177 E N -0.985 119.390 120.200 0.292 0.000 2.106 177 E HA -0.221 4.130 4.350 0.001 0.000 0.192 177 E C 2.110 178.941 176.600 0.386 0.000 0.984 177 E CA 1.481 58.096 56.400 0.359 0.000 0.806 177 E CB -0.193 29.666 29.700 0.265 0.000 0.750 177 E HN 0.648 nan 8.360 nan 0.000 0.458 178 W N 1.044 122.403 121.300 0.098 0.000 2.378 178 W HA -0.001 4.660 4.660 0.001 0.000 0.313 178 W C 2.024 178.576 176.519 0.056 0.000 1.197 178 W CA 0.443 57.821 57.345 0.056 0.000 1.304 178 W CB -0.974 28.493 29.460 0.012 0.000 1.148 178 W HN 0.026 nan 8.180 nan 0.000 0.494 179 L N 1.841 123.234 121.223 0.284 0.000 2.633 179 L HA -0.098 4.243 4.340 0.001 0.000 0.235 179 L C 1.087 178.034 176.870 0.129 0.000 1.163 179 L CA 0.665 55.599 54.840 0.157 0.000 0.859 179 L CB -1.073 41.043 42.059 0.094 0.000 0.973 179 L HN 0.045 nan 8.230 nan 0.000 0.451 180 K N 1.288 121.811 120.400 0.204 0.000 4.192 180 K HA -0.245 4.076 4.320 0.001 0.000 0.272 180 K C -0.353 176.281 176.600 0.057 0.000 0.751 180 K CA 0.743 57.182 56.287 0.253 0.000 0.611 180 K CB -1.639 31.023 32.500 0.269 0.000 1.942 180 K HN 0.305 nan 8.250 nan 0.000 0.413 181 D N 0.483 120.813 120.400 -0.117 0.000 2.323 181 D HA 0.181 4.821 4.640 0.001 0.000 0.242 181 D C -2.021 174.055 176.300 -0.375 0.000 1.347 181 D CA -1.868 51.986 54.000 -0.244 0.000 0.988 181 D CB 1.471 42.214 40.800 -0.096 0.000 1.314 181 D HN 0.037 nan 8.370 nan 0.000 0.564 182 P HA 0.023 nan 4.420 nan 0.000 0.255 182 P C 0.972 178.101 177.300 -0.284 0.000 1.248 182 P CA 0.043 62.795 63.100 -0.581 0.000 0.807 182 P CB 0.242 31.334 31.700 -1.014 0.000 1.150 183 S N 0.950 116.520 115.700 -0.217 0.000 2.407 183 S HA -0.252 4.219 4.470 0.001 0.000 0.235 183 S C 1.792 176.344 174.600 -0.081 0.000 1.036 183 S CA 1.282 59.405 58.200 -0.128 0.000 1.013 183 S CB -1.162 61.981 63.200 -0.096 0.000 0.820 183 S HN 0.351 nan 8.310 nan 0.000 0.476 184 Q N -0.112 119.650 119.800 -0.063 0.000 2.356 184 Q HA 0.197 4.537 4.340 0.001 0.000 0.205 184 Q C 1.563 177.595 176.000 0.052 0.000 0.901 184 Q CA 0.109 55.903 55.803 -0.014 0.000 0.938 184 Q CB 0.089 28.807 28.738 -0.032 0.000 1.081 184 Q HN 0.452 nan 8.270 nan 0.000 0.517 185 E N 1.335 121.559 120.200 0.040 0.000 2.046 185 E HA -0.089 4.262 4.350 0.001 0.000 0.190 185 E C 2.011 178.694 176.600 0.138 0.000 0.982 185 E CA 0.928 57.419 56.400 0.151 0.000 0.800 185 E CB -0.038 29.728 29.700 0.109 0.000 0.756 185 E HN 0.362 nan 8.360 nan 0.000 0.449 186 L N 0.887 122.110 121.223 0.000 0.000 2.109 186 L HA -0.136 4.204 4.340 0.001 0.000 0.207 186 L C 2.350 179.138 176.870 -0.136 0.000 1.086 186 L CA 1.266 56.047 54.840 -0.099 0.000 0.760 186 L CB -0.547 41.414 42.059 -0.163 0.000 0.910 186 L HN 0.151 nan 8.230 nan 0.000 0.437 187 E N 0.038 120.196 120.200 -0.069 0.000 2.107 187 E HA -0.232 4.118 4.350 0.001 0.000 0.191 187 E C 2.071 178.672 176.600 0.002 0.000 0.982 187 E CA 0.979 57.343 56.400 -0.060 0.000 0.809 187 E CB -0.512 29.172 29.700 -0.027 0.000 0.756 187 E HN 0.308 nan 8.360 nan 0.000 0.459 188 F N 2.464 122.384 119.950 -0.049 0.000 2.026 188 F HA -0.191 4.336 4.527 0.001 0.000 0.296 188 F C 2.057 177.854 175.800 -0.005 0.000 1.133 188 F CA 1.471 59.455 58.000 -0.026 0.000 1.188 188 F CB -0.448 38.546 39.000 -0.011 0.000 0.968 188 F HN -0.112 nan 8.300 nan 0.000 0.476 189 I N 0.578 121.046 120.570 -0.169 0.000 2.248 189 I HA -0.367 3.804 4.170 0.001 0.000 0.248 189 I C 2.628 178.551 176.117 -0.324 0.000 1.107 189 I CA 1.393 62.535 61.300 -0.265 0.000 1.373 189 I CB -0.969 36.992 38.000 -0.064 0.000 1.055 189 I HN 0.325 nan 8.210 nan 0.000 0.418 190 A N -0.019 122.636 122.820 -0.275 0.000 2.019 190 A HA -0.291 4.030 4.320 0.001 0.000 0.219 190 A C 1.948 179.454 177.584 -0.129 0.000 1.164 190 A CA 2.286 54.201 52.037 -0.203 0.000 0.644 190 A CB -0.598 18.250 19.000 -0.253 0.000 0.805 190 A HN 0.509 nan 8.150 nan 0.000 0.449 191 D N -0.736 119.553 120.400 -0.185 0.000 2.213 191 D HA -0.062 4.578 4.640 0.001 0.000 0.205 191 D C 1.744 177.944 176.300 -0.166 0.000 0.961 191 D CA 0.691 54.608 54.000 -0.138 0.000 0.853 191 D CB -0.038 40.697 40.800 -0.109 0.000 0.967 191 D HN 0.272 nan 8.370 nan 0.000 0.496 192 I N 0.693 121.090 120.570 -0.289 0.000 2.179 192 I HA -0.194 3.977 4.170 0.001 0.000 0.242 192 I C 2.351 178.395 176.117 -0.123 0.000 1.088 192 I CA 0.919 62.098 61.300 -0.201 0.000 1.357 192 I CB -1.068 36.807 38.000 -0.209 0.000 1.051 192 I HN 0.219 nan 8.210 nan 0.000 0.409 193 L N 0.510 121.631 121.223 -0.170 0.000 2.191 193 L HA -0.208 4.132 4.340 0.001 0.000 0.212 193 L C 2.151 178.993 176.870 -0.045 0.000 1.103 193 L CA 1.132 55.886 54.840 -0.143 0.000 0.769 193 L CB -0.666 41.244 42.059 -0.249 0.000 0.908 193 L HN 0.310 nan 8.230 nan 0.000 0.438 194 N N -0.295 118.382 118.700 -0.038 0.000 2.381 194 N HA -0.176 4.564 4.740 0.001 0.000 0.182 194 N C 1.797 177.305 175.510 -0.004 0.000 1.025 194 N CA 1.008 54.054 53.050 -0.007 0.000 0.888 194 N CB 0.192 38.676 38.487 -0.005 0.000 0.965 194 N HN 0.385 nan 8.380 nan 0.000 0.438 195 Q N -1.479 118.313 119.800 -0.014 0.000 2.259 195 Q HA 0.087 4.428 4.340 0.001 0.000 0.201 195 Q C -0.488 175.523 176.000 0.018 0.000 0.938 195 Q CA 0.641 56.445 55.803 0.001 0.000 0.872 195 Q CB 0.555 29.290 28.738 -0.004 0.000 0.971 195 Q HN 0.172 nan 8.270 nan 0.000 0.494 196 D N -0.896 119.515 120.400 0.019 0.000 2.386 196 D HA 0.297 4.937 4.640 0.001 0.000 0.247 196 D C -0.371 175.963 176.300 0.057 0.000 1.336 196 D CA -0.290 53.739 54.000 0.047 0.000 0.976 196 D CB 1.222 42.057 40.800 0.059 0.000 1.257 196 D HN 0.066 nan 8.370 nan 0.000 0.570 197 A N 3.673 126.546 122.820 0.088 0.000 2.216 197 A HA -0.054 4.267 4.320 0.001 0.000 0.214 197 A C 1.411 179.201 177.584 0.343 0.000 1.160 197 A CA 0.942 53.069 52.037 0.151 0.000 0.725 197 A CB 0.024 19.106 19.000 0.137 0.000 0.784 197 A HN 0.501 nan 8.150 nan 0.000 0.472 198 K N -0.330 120.237 120.400 0.279 0.000 2.402 198 K HA 0.086 4.407 4.320 0.001 0.000 0.204 198 K C 0.171 176.971 176.600 0.333 0.000 1.056 198 K CA -0.437 56.063 56.287 0.354 0.000 1.069 198 K CB 0.232 32.853 32.500 0.201 0.000 0.888 198 K HN 0.331 nan 8.250 nan 0.000 0.546 199 N N 1.477 120.302 118.700 0.209 0.000 2.236 199 N HA -0.174 4.567 4.740 0.001 0.000 0.274 199 N C 0.362 175.973 175.510 0.169 0.000 1.339 199 N CA 0.592 53.731 53.050 0.147 0.000 0.845 199 N CB 0.253 38.777 38.487 0.062 0.000 1.091 199 N HN 0.200 nan 8.380 nan 0.000 0.489 200 Y N 5.030 125.328 120.300 -0.003 0.000 2.263 200 Y HA -0.125 4.426 4.550 0.001 0.000 0.292 200 Y C 2.140 177.881 175.900 -0.265 0.000 1.130 200 Y CA 1.453 59.501 58.100 -0.087 0.000 1.179 200 Y CB 0.041 38.375 38.460 -0.210 0.000 0.998 200 Y HN 0.716 nan 8.280 nan 0.000 0.532 201 H N -1.153 117.774 119.070 -0.238 0.000 2.387 201 H HA -0.106 4.451 4.556 0.001 0.000 0.299 201 H C 2.274 176.964 175.328 -1.064 0.000 1.090 201 H CA 1.152 56.782 56.048 -0.697 0.000 1.332 201 H CB -0.396 28.672 29.762 -1.157 0.000 1.386 201 H HN 0.489 nan 8.280 nan 0.000 0.516 202 A N 0.835 123.147 122.820 -0.847 0.000 1.873 202 A HA -0.141 4.179 4.320 0.001 0.000 0.215 202 A C 2.219 179.535 177.584 -0.447 0.000 1.186 202 A CA 0.939 52.487 52.037 -0.814 0.000 0.616 202 A CB -1.071 17.642 19.000 -0.478 0.000 0.823 202 A HN 0.405 nan 8.150 nan 0.000 0.442 203 W N -0.229 120.899 121.300 -0.288 0.000 2.358 203 W HA -0.166 4.495 4.660 0.001 0.000 0.303 203 W C 2.640 178.985 176.519 -0.290 0.000 1.208 203 W CA 1.485 58.677 57.345 -0.255 0.000 1.274 203 W CB -0.227 29.051 29.460 -0.302 0.000 1.138 203 W HN 0.506 nan 8.180 nan 0.000 0.515 204 Q N -0.449 119.273 119.800 -0.129 0.000 2.096 204 Q HA -0.315 4.026 4.340 0.001 0.000 0.204 204 Q C 2.086 178.104 176.000 0.030 0.000 0.982 204 Q CA 2.140 57.874 55.803 -0.115 0.000 0.850 204 Q CB -0.383 28.279 28.738 -0.126 0.000 0.901 204 Q HN 0.382 nan 8.270 nan 0.000 0.422 205 H N -0.175 118.845 119.070 -0.083 0.000 2.395 205 H HA 0.009 4.566 4.556 0.001 0.000 0.299 205 H C 2.042 177.496 175.328 0.210 0.000 1.070 205 H CA 1.775 57.894 56.048 0.119 0.000 1.356 205 H CB 0.118 29.956 29.762 0.127 0.000 1.401 205 H HN 0.159 nan 8.280 nan 0.000 0.524 206 R N 0.156 120.683 120.500 0.044 0.000 2.080 206 R HA -0.155 4.185 4.340 0.001 0.000 0.236 206 R C 2.322 178.615 176.300 -0.013 0.000 1.137 206 R CA 2.088 58.186 56.100 -0.004 0.000 0.943 206 R CB -0.054 30.238 30.300 -0.014 0.000 0.846 206 R HN 0.486 nan 8.270 nan 0.000 0.431 207 Q N -1.212 118.567 119.800 -0.036 0.000 2.170 207 Q HA -0.231 4.110 4.340 0.001 0.000 0.203 207 Q C 1.696 177.695 176.000 -0.002 0.000 0.976 207 Q CA 1.614 57.321 55.803 -0.160 0.000 0.858 207 Q CB -0.184 28.210 28.738 -0.572 0.000 0.907 207 Q HN 0.513 nan 8.270 nan 0.000 0.433 208 W N 0.401 121.626 121.300 -0.125 0.000 2.409 208 W HA -0.135 4.526 4.660 0.001 0.000 0.299 208 W C 1.794 178.260 176.519 -0.088 0.000 1.203 208 W CA 0.912 58.209 57.345 -0.080 0.000 1.298 208 W CB -0.319 29.104 29.460 -0.061 0.000 1.127 208 W HN -0.211 nan 8.180 nan 0.000 0.528 209 V N 1.723 121.465 119.914 -0.286 0.000 2.233 209 V HA -0.369 3.752 4.120 0.001 0.000 0.247 209 V C 2.336 178.219 176.094 -0.351 0.000 1.050 209 V CA 2.446 64.516 62.300 -0.383 0.000 1.010 209 V CB -1.044 30.696 31.823 -0.138 0.000 0.637 209 V HN 0.227 nan 8.190 nan 0.000 0.444 210 I N -0.677 119.701 120.570 -0.320 0.000 2.151 210 I HA -0.384 3.787 4.170 0.001 0.000 0.243 210 I C 2.670 178.389 176.117 -0.663 0.000 1.080 210 I CA 1.927 62.907 61.300 -0.533 0.000 1.339 210 I CB -0.412 37.240 38.000 -0.580 0.000 1.039 210 I HN 0.388 nan 8.210 nan 0.000 0.409 211 Q N 0.222 119.782 119.800 -0.400 0.000 2.020 211 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 211 Q C 2.310 178.134 176.000 -0.293 0.000 0.982 211 Q CA 1.481 57.181 55.803 -0.171 0.000 0.838 211 Q CB 0.016 28.793 28.738 0.066 0.000 0.899 211 Q HN 0.368 nan 8.270 nan 0.000 0.423 212 E N -0.103 119.736 120.200 -0.602 0.000 2.051 212 E HA -0.142 4.209 4.350 0.001 0.000 0.192 212 E C 1.092 177.180 176.600 -0.854 0.000 0.991 212 E CA 1.099 56.998 56.400 -0.835 0.000 0.799 212 E CB -0.038 28.809 29.700 -1.422 0.000 0.748 212 E HN 0.352 nan 8.360 nan 0.000 0.449 213 F N 0.739 120.474 119.950 -0.359 0.000 2.713 213 F HA 0.264 4.791 4.527 0.001 0.000 0.294 213 F C 0.171 175.853 175.800 -0.197 0.000 1.152 213 F CA -0.416 57.444 58.000 -0.233 0.000 1.385 213 F CB -0.134 38.727 39.000 -0.232 0.000 0.981 213 F HN -0.290 nan 8.300 nan 0.000 0.514 214 R N 1.225 121.654 120.500 -0.119 0.000 2.879 214 R HA -0.209 4.131 4.340 0.001 0.000 0.241 214 R C -0.518 175.704 176.300 -0.130 0.000 0.845 214 R CA 0.294 56.362 56.100 -0.052 0.000 0.599 214 R CB -1.828 28.556 30.300 0.140 0.000 1.213 214 R HN 0.465 nan 8.270 nan 0.000 0.510 215 L N 0.301 121.268 121.223 -0.426 0.000 3.047 215 L HA 0.190 4.531 4.340 0.001 0.000 0.242 215 L C 0.913 177.625 176.870 -0.264 0.000 1.315 215 L CA -0.298 54.393 54.840 -0.249 0.000 1.042 215 L CB 0.136 42.079 42.059 -0.193 0.000 1.420 215 L HN 0.404 nan 8.230 nan 0.000 0.517 216 W N -0.843 120.452 121.300 -0.008 0.000 2.584 216 W HA -0.047 4.613 4.660 0.001 0.000 0.264 216 W C 1.603 178.112 176.519 -0.017 0.000 1.264 216 W CA 0.041 57.373 57.345 -0.022 0.000 1.306 216 W CB 0.022 29.445 29.460 -0.061 0.000 1.110 216 W HN 0.316 nan 8.180 nan 0.000 0.606 217 D N -0.326 120.180 120.400 0.178 0.000 2.309 217 D HA -0.137 4.504 4.640 0.001 0.000 0.212 217 D C 1.348 177.692 176.300 0.074 0.000 0.968 217 D CA 1.111 55.177 54.000 0.109 0.000 0.882 217 D CB -0.287 40.555 40.800 0.071 0.000 0.918 217 D HN 0.214 nan 8.370 nan 0.000 0.503 218 N N -0.245 118.495 118.700 0.067 0.000 2.159 218 N HA -0.017 4.724 4.740 0.001 0.000 0.217 218 N C 0.994 176.561 175.510 0.096 0.000 1.223 218 N CA 0.063 53.148 53.050 0.058 0.000 0.896 218 N CB 1.046 39.548 38.487 0.025 0.000 1.064 218 N HN 0.019 nan 8.380 nan 0.000 0.518 219 E N 1.167 121.443 120.200 0.127 0.000 2.152 219 E HA 0.005 4.356 4.350 0.001 0.000 0.192 219 E C 1.702 178.417 176.600 0.191 0.000 0.983 219 E CA 0.549 57.063 56.400 0.190 0.000 0.818 219 E CB -0.006 29.825 29.700 0.217 0.000 0.758 219 E HN 0.143 nan 8.360 nan 0.000 0.467 220 L N 0.501 121.795 121.223 0.118 0.000 2.156 220 L HA -0.054 4.287 4.340 0.001 0.000 0.208 220 L C 2.147 179.025 176.870 0.013 0.000 1.095 220 L CA 1.565 56.432 54.840 0.045 0.000 0.770 220 L CB -0.346 41.713 42.059 0.000 0.000 0.914 220 L HN 0.153 nan 8.230 nan 0.000 0.439 221 Q N -1.917 117.909 119.800 0.043 0.000 2.020 221 Q HA -0.282 4.059 4.340 0.001 0.000 0.202 221 Q C 2.136 178.187 176.000 0.085 0.000 0.982 221 Q CA 2.256 58.082 55.803 0.039 0.000 0.838 221 Q CB -0.386 28.384 28.738 0.052 0.000 0.899 221 Q HN 0.578 nan 8.270 nan 0.000 0.423 222 Y N 0.417 120.720 120.300 0.006 0.000 2.128 222 Y HA -0.252 4.299 4.550 0.001 0.000 0.284 222 Y C 2.052 177.970 175.900 0.031 0.000 1.154 222 Y CA 1.223 59.336 58.100 0.021 0.000 1.149 222 Y CB -0.504 37.980 38.460 0.041 0.000 0.976 222 Y HN -0.109 nan 8.280 nan 0.000 0.505 223 V N 0.688 120.615 119.914 0.023 0.000 2.324 223 V HA -0.352 3.769 4.120 0.001 0.000 0.250 223 V C 2.031 178.005 176.094 -0.200 0.000 1.060 223 V CA 2.348 64.585 62.300 -0.106 0.000 1.042 223 V CB -0.682 31.110 31.823 -0.052 0.000 0.650 223 V HN 0.402 nan 8.190 nan 0.000 0.450 224 D N -0.938 119.367 120.400 -0.160 0.000 2.178 224 D HA -0.173 4.468 4.640 0.001 0.000 0.202 224 D C 2.146 178.357 176.300 -0.149 0.000 0.974 224 D CA 1.174 55.061 54.000 -0.188 0.000 0.841 224 D CB -0.230 40.466 40.800 -0.174 0.000 0.953 224 D HN 0.548 nan 8.370 nan 0.000 0.478 225 Q N 0.241 119.963 119.800 -0.130 0.000 2.079 225 Q HA -0.089 4.252 4.340 0.001 0.000 0.200 225 Q C 2.278 178.189 176.000 -0.148 0.000 0.974 225 Q CA 0.753 56.490 55.803 -0.110 0.000 0.840 225 Q CB -0.045 28.650 28.738 -0.072 0.000 0.898 225 Q HN 0.278 nan 8.270 nan 0.000 0.430 226 L N 0.471 121.548 121.223 -0.243 0.000 2.093 226 L HA -0.183 4.157 4.340 0.001 0.000 0.208 226 L C 2.441 179.219 176.870 -0.155 0.000 1.085 226 L CA 0.653 55.366 54.840 -0.212 0.000 0.755 226 L CB -0.352 41.546 42.059 -0.270 0.000 0.904 226 L HN 0.309 nan 8.230 nan 0.000 0.435 227 L N -0.012 121.087 121.223 -0.206 0.000 2.079 227 L HA -0.249 4.091 4.340 0.001 0.000 0.210 227 L C 2.647 179.466 176.870 -0.085 0.000 1.081 227 L CA 1.329 56.047 54.840 -0.203 0.000 0.752 227 L CB -0.435 41.431 42.059 -0.321 0.000 0.896 227 L HN 0.250 nan 8.230 nan 0.000 0.433 228 K N 0.334 120.693 120.400 -0.068 0.000 2.097 228 K HA -0.176 4.145 4.320 0.001 0.000 0.205 228 K C 1.916 178.506 176.600 -0.018 0.000 1.050 228 K CA 1.255 57.526 56.287 -0.027 0.000 0.938 228 K CB 0.113 32.598 32.500 -0.026 0.000 0.718 228 K HN 0.314 nan 8.250 nan 0.000 0.442 229 E N -0.321 119.859 120.200 -0.032 0.000 2.072 229 E HA -0.107 4.243 4.350 0.001 0.000 0.190 229 E C -0.073 176.529 176.600 0.003 0.000 0.982 229 E CA 0.799 57.191 56.400 -0.014 0.000 0.803 229 E CB 0.251 29.937 29.700 -0.024 0.000 0.755 229 E HN 0.162 nan 8.360 nan 0.000 0.453 230 D N -0.232 120.169 120.400 0.002 0.000 2.328 230 D HA 0.013 4.654 4.640 0.001 0.000 0.243 230 D C 0.080 176.406 176.300 0.043 0.000 1.324 230 D CA -0.178 53.841 54.000 0.032 0.000 0.966 230 D CB 1.467 42.293 40.800 0.043 0.000 1.324 230 D HN -0.122 nan 8.370 nan 0.000 0.549 231 V N 4.600 124.555 119.914 0.067 0.000 2.867 231 V HA -0.097 4.024 4.120 0.001 0.000 0.260 231 V C 1.712 177.983 176.094 0.295 0.000 1.099 231 V CA 1.577 63.960 62.300 0.138 0.000 1.122 231 V CB -0.278 31.625 31.823 0.134 0.000 0.708 231 V HN 0.415 nan 8.190 nan 0.000 0.490 232 R N 0.519 121.130 120.500 0.186 0.000 2.320 232 R HA 0.090 4.431 4.340 0.001 0.000 0.211 232 R C 0.638 177.041 176.300 0.171 0.000 0.931 232 R CA -0.071 56.131 56.100 0.170 0.000 1.071 232 R CB -0.309 30.053 30.300 0.103 0.000 1.025 232 R HN 0.368 nan 8.270 nan 0.000 0.495 233 N N 1.592 120.397 118.700 0.175 0.000 2.448 233 N HA -0.041 4.700 4.740 0.001 0.000 0.250 233 N C 0.404 176.004 175.510 0.150 0.000 1.136 233 N CA 0.098 53.217 53.050 0.115 0.000 0.953 233 N CB 0.574 39.098 38.487 0.061 0.000 1.251 233 N HN 0.021 nan 8.380 nan 0.000 0.502 234 N N 1.718 120.492 118.700 0.124 0.000 2.223 234 N HA -0.119 4.622 4.740 0.001 0.000 0.185 234 N C 1.039 176.526 175.510 -0.039 0.000 1.016 234 N CA 1.420 54.534 53.050 0.107 0.000 0.863 234 N CB 0.245 38.751 38.487 0.032 0.000 0.983 234 N HN 0.379 nan 8.380 nan 0.000 0.429 235 S N -0.924 114.663 115.700 -0.190 0.000 2.399 235 S HA -0.085 4.386 4.470 0.001 0.000 0.231 235 S C 1.954 176.054 174.600 -0.835 0.000 1.022 235 S CA 1.059 58.905 58.200 -0.590 0.000 0.983 235 S CB -0.229 62.506 63.200 -0.776 0.000 0.803 235 S HN 0.195 nan 8.310 nan 0.000 0.480 236 V N -0.184 119.419 119.914 -0.519 0.000 2.488 236 V HA -0.086 4.034 4.120 0.001 0.000 0.246 236 V C 1.872 177.760 176.094 -0.342 0.000 1.046 236 V CA 1.100 63.116 62.300 -0.473 0.000 1.053 236 V CB -0.871 30.773 31.823 -0.299 0.000 0.679 236 V HN 0.554 nan 8.190 nan 0.000 0.458 237 W N 0.773 121.934 121.300 -0.232 0.000 2.363 237 W HA -0.177 4.483 4.660 0.001 0.000 0.296 237 W C 2.469 178.912 176.519 -0.127 0.000 1.212 237 W CA 1.663 58.874 57.345 -0.222 0.000 1.260 237 W CB -0.661 28.683 29.460 -0.192 0.000 1.131 237 W HN 0.310 nan 8.180 nan 0.000 0.530 238 N N 0.170 118.902 118.700 0.053 0.000 2.223 238 N HA -0.232 4.508 4.740 0.001 0.000 0.185 238 N C 1.704 177.264 175.510 0.084 0.000 1.016 238 N CA 1.651 54.729 53.050 0.045 0.000 0.863 238 N CB -0.229 38.197 38.487 -0.101 0.000 0.983 238 N HN 0.084 nan 8.380 nan 0.000 0.429 239 Q N 0.748 120.492 119.800 -0.093 0.000 2.049 239 Q HA -0.010 4.331 4.340 0.001 0.000 0.198 239 Q C 2.090 178.221 176.000 0.218 0.000 0.971 239 Q CA 1.323 57.157 55.803 0.052 0.000 0.833 239 Q CB -0.294 28.369 28.738 -0.125 0.000 0.896 239 Q HN 0.331 nan 8.270 nan 0.000 0.434 240 R N -0.779 119.762 120.500 0.068 0.000 2.113 240 R HA -0.267 4.073 4.340 0.001 0.000 0.244 240 R C 2.360 178.819 176.300 0.265 0.000 1.142 240 R CA 1.933 58.075 56.100 0.068 0.000 0.953 240 R CB -0.588 29.620 30.300 -0.154 0.000 0.860 240 R HN 0.504 nan 8.270 nan 0.000 0.438 241 H N -0.367 118.900 119.070 0.328 0.000 2.326 241 H HA -0.173 4.383 4.556 0.001 0.000 0.301 241 H C 1.891 177.446 175.328 0.378 0.000 1.081 241 H CA 1.962 58.312 56.048 0.503 0.000 1.334 241 H CB -0.409 29.659 29.762 0.509 0.000 1.385 241 H HN 0.282 nan 8.280 nan 0.000 0.504 242 F N 1.314 121.491 119.950 0.378 0.000 2.065 242 F HA -0.241 4.287 4.527 0.001 0.000 0.298 242 F C 2.455 178.412 175.800 0.262 0.000 1.112 242 F CA 1.772 59.958 58.000 0.310 0.000 1.212 242 F CB -0.910 38.242 39.000 0.253 0.000 0.975 242 F HN -0.038 nan 8.300 nan 0.000 0.476 243 V N 0.909 120.898 119.914 0.125 0.000 2.255 243 V HA -0.326 3.795 4.120 0.001 0.000 0.247 243 V C 2.511 178.492 176.094 -0.189 0.000 1.051 243 V CA 2.381 64.703 62.300 0.036 0.000 1.018 243 V CB -0.695 31.241 31.823 0.189 0.000 0.641 243 V HN 0.416 nan 8.190 nan 0.000 0.445 244 I N 0.929 121.406 120.570 -0.155 0.000 2.226 244 I HA -0.224 3.947 4.170 0.001 0.000 0.245 244 I C 2.467 178.300 176.117 -0.474 0.000 1.100 244 I CA 1.862 62.949 61.300 -0.356 0.000 1.374 244 I CB -0.349 37.370 38.000 -0.468 0.000 1.057 244 I HN 0.436 nan 8.210 nan 0.000 0.413 245 S N -0.286 115.201 115.700 -0.355 0.000 2.515 245 S HA -0.050 4.421 4.470 0.001 0.000 0.231 245 S C 1.413 175.826 174.600 -0.312 0.000 0.987 245 S CA 0.970 59.017 58.200 -0.255 0.000 0.936 245 S CB -0.541 62.621 63.200 -0.062 0.000 0.766 245 S HN 0.495 nan 8.310 nan 0.000 0.528 246 N N 0.941 119.340 118.700 -0.502 0.000 2.414 246 N HA 0.059 4.799 4.740 0.001 0.000 0.177 246 N C 1.686 176.705 175.510 -0.818 0.000 1.062 246 N CA 0.995 53.599 53.050 -0.743 0.000 0.890 246 N CB 0.230 37.925 38.487 -1.320 0.000 1.070 246 N HN 0.623 nan 8.380 nan 0.000 0.454 247 T N -1.657 112.484 114.554 -0.689 0.000 3.259 247 T HA -0.037 4.314 4.350 0.001 0.000 0.190 247 T C 2.159 176.645 174.700 -0.357 0.000 0.797 247 T CA 1.463 63.251 62.100 -0.521 0.000 2.302 247 T CB -1.139 67.502 68.868 -0.379 0.000 1.952 247 T HN 0.107 nan 8.240 nan 0.000 0.414 248 T N -0.718 113.654 114.554 -0.303 0.000 2.746 248 T HA 0.362 4.713 4.350 0.001 0.000 0.267 248 T C 1.535 176.088 174.700 -0.244 0.000 1.039 248 T CA 0.842 62.795 62.100 -0.245 0.000 1.142 248 T CB -1.497 67.231 68.868 -0.234 0.000 0.866 248 T HN 1.698 nan 8.240 nan 0.000 0.444 249 G N 0.129 108.738 108.800 -0.318 0.000 2.710 249 G HA2 -0.128 3.833 3.960 0.001 0.000 0.668 249 G HA3 -0.128 3.833 3.960 0.001 0.000 0.668 249 G C -0.223 174.476 174.900 -0.335 0.000 1.320 249 G CA -0.166 44.785 45.100 -0.249 0.000 0.860 249 G HN 0.330 nan 8.290 nan 0.000 0.538 250 Y N 0.325 120.575 120.300 -0.083 0.000 2.444 250 Y HA 0.278 4.828 4.550 0.001 0.000 0.249 250 Y C 2.832 178.714 175.900 -0.030 0.000 1.134 250 Y CA 1.112 59.175 58.100 -0.062 0.000 1.261 250 Y CB 0.797 39.216 38.460 -0.069 0.000 1.143 250 Y HN 0.457 nan 8.280 nan 0.000 0.523 251 S N -0.660 115.089 115.700 0.081 0.000 2.371 251 S HA -0.155 4.316 4.470 0.001 0.000 0.224 251 S C 0.720 175.343 174.600 0.038 0.000 1.029 251 S CA 0.587 58.825 58.200 0.064 0.000 0.978 251 S CB -0.335 62.889 63.200 0.040 0.000 0.833 251 S HN 0.448 nan 8.310 nan 0.000 0.466 252 D N 1.683 122.084 120.400 0.000 0.000 2.581 252 D HA -0.081 4.559 4.640 0.001 0.000 0.238 252 D C 0.992 177.300 176.300 0.014 0.000 1.145 252 D CA 0.252 54.248 54.000 -0.007 0.000 0.866 252 D CB 0.402 41.179 40.800 -0.038 0.000 1.151 252 D HN 0.190 nan 8.370 nan 0.000 0.500 253 R N 3.282 123.798 120.500 0.027 0.000 2.091 253 R HA -0.175 4.165 4.340 0.001 0.000 0.238 253 R C 2.095 178.411 176.300 0.028 0.000 1.136 253 R CA 1.462 57.588 56.100 0.043 0.000 0.959 253 R CB -0.332 29.996 30.300 0.046 0.000 0.856 253 R HN 0.582 nan 8.270 nan 0.000 0.437 254 A N 0.759 123.585 122.820 0.011 0.000 1.908 254 A HA -0.134 4.186 4.320 0.001 0.000 0.218 254 A C 2.395 179.978 177.584 -0.001 0.000 1.181 254 A CA 1.585 53.624 52.037 0.003 0.000 0.627 254 A CB -0.499 18.495 19.000 -0.009 0.000 0.818 254 A HN 0.120 nan 8.150 nan 0.000 0.445 255 V N -0.424 119.482 119.914 -0.012 0.000 2.270 255 V HA -0.206 3.915 4.120 0.001 0.000 0.245 255 V C 2.436 178.548 176.094 0.030 0.000 1.043 255 V CA 1.810 64.094 62.300 -0.026 0.000 1.014 255 V CB -0.892 30.878 31.823 -0.089 0.000 0.645 255 V HN 0.562 nan 8.190 nan 0.000 0.447 256 L N 0.325 121.581 121.223 0.056 0.000 2.127 256 L HA -0.185 4.155 4.340 0.001 0.000 0.211 256 L C 2.330 179.223 176.870 0.038 0.000 1.089 256 L CA 2.166 57.059 54.840 0.088 0.000 0.757 256 L CB -0.684 41.417 42.059 0.070 0.000 0.899 256 L HN 0.485 nan 8.230 nan 0.000 0.434 257 E N -0.952 119.264 120.200 0.026 0.000 2.112 257 E HA -0.213 4.137 4.350 0.001 0.000 0.190 257 E C 2.376 178.995 176.600 0.033 0.000 0.979 257 E CA 0.411 56.819 56.400 0.013 0.000 0.814 257 E CB -0.098 29.611 29.700 0.015 0.000 0.762 257 E HN 0.453 nan 8.360 nan 0.000 0.460 258 R N 0.570 121.095 120.500 0.041 0.000 2.073 258 R HA -0.167 4.173 4.340 0.001 0.000 0.234 258 R C 1.997 178.370 176.300 0.121 0.000 1.134 258 R CA 1.591 57.724 56.100 0.053 0.000 0.952 258 R CB -0.058 30.251 30.300 0.015 0.000 0.850 258 R HN 0.106 nan 8.270 nan 0.000 0.433 259 E N 0.247 120.537 120.200 0.150 0.000 2.038 259 E HA -0.161 4.190 4.350 0.001 0.000 0.195 259 E C 2.095 178.845 176.600 0.250 0.000 1.000 259 E CA 1.359 57.929 56.400 0.283 0.000 0.803 259 E CB -0.448 29.462 29.700 0.350 0.000 0.750 259 E HN 0.203 nan 8.360 nan 0.000 0.448 260 V N 1.228 121.199 119.914 0.095 0.000 2.358 260 V HA -0.238 3.883 4.120 0.001 0.000 0.246 260 V C 2.502 178.596 176.094 -0.001 0.000 1.047 260 V CA 1.662 63.959 62.300 -0.004 0.000 1.035 260 V CB -0.455 31.306 31.823 -0.104 0.000 0.658 260 V HN 0.181 nan 8.190 nan 0.000 0.452 261 Q N -0.461 119.360 119.800 0.034 0.000 2.050 261 Q HA -0.237 4.104 4.340 0.001 0.000 0.202 261 Q C 2.053 178.090 176.000 0.061 0.000 0.980 261 Q CA 2.152 57.969 55.803 0.024 0.000 0.840 261 Q CB -0.733 28.027 28.738 0.037 0.000 0.898 261 Q HN 0.751 nan 8.270 nan 0.000 0.424 262 Y N 0.077 120.387 120.300 0.017 0.000 2.128 262 Y HA -0.273 4.277 4.550 0.001 0.000 0.284 262 Y C 2.052 177.993 175.900 0.069 0.000 1.154 262 Y CA 2.232 60.358 58.100 0.042 0.000 1.149 262 Y CB -0.262 38.245 38.460 0.077 0.000 0.976 262 Y HN 0.169 nan 8.280 nan 0.000 0.505 263 T N 1.376 115.915 114.554 -0.025 0.000 2.708 263 T HA -0.213 4.138 4.350 0.001 0.000 0.266 263 T C 1.873 176.386 174.700 -0.312 0.000 1.037 263 T CA 1.851 63.873 62.100 -0.130 0.000 1.146 263 T CB -0.613 68.291 68.868 0.060 0.000 0.865 263 T HN 0.317 nan 8.240 nan 0.000 0.435 264 L N 0.812 121.874 121.223 -0.270 0.000 2.083 264 L HA -0.087 4.254 4.340 0.001 0.000 0.209 264 L C 2.877 179.581 176.870 -0.278 0.000 1.083 264 L CA 1.027 55.672 54.840 -0.325 0.000 0.752 264 L CB -0.557 41.350 42.059 -0.254 0.000 0.899 264 L HN 0.104 nan 8.230 nan 0.000 0.433 265 E N -0.409 119.667 120.200 -0.206 0.000 2.085 265 E HA -0.244 4.107 4.350 0.001 0.000 0.194 265 E C 2.158 178.633 176.600 -0.209 0.000 0.994 265 E CA 1.462 57.763 56.400 -0.166 0.000 0.801 265 E CB -0.232 29.419 29.700 -0.081 0.000 0.743 265 E HN 0.360 nan 8.360 nan 0.000 0.453 266 M N 0.053 119.476 119.600 -0.296 0.000 2.123 266 M HA -0.022 4.458 4.480 0.001 0.000 0.263 266 M C 2.158 178.316 176.300 -0.237 0.000 1.069 266 M CA 0.918 56.066 55.300 -0.253 0.000 1.133 266 M CB -0.239 32.193 32.600 -0.281 0.000 1.356 266 M HN 0.015 nan 8.290 nan 0.000 0.415 267 I N -0.460 119.888 120.570 -0.370 0.000 2.208 267 I HA -0.388 3.783 4.170 0.001 0.000 0.245 267 I C 2.073 178.023 176.117 -0.280 0.000 1.097 267 I CA 1.441 62.485 61.300 -0.426 0.000 1.363 267 I CB -0.488 37.044 38.000 -0.781 0.000 1.051 267 I HN 0.269 nan 8.210 nan 0.000 0.413 268 K N 0.512 120.718 120.400 -0.324 0.000 2.057 268 K HA -0.142 4.179 4.320 0.001 0.000 0.207 268 K C 2.173 178.655 176.600 -0.197 0.000 1.049 268 K CA 1.159 57.195 56.287 -0.419 0.000 0.931 268 K CB -0.223 32.037 32.500 -0.400 0.000 0.714 268 K HN 0.298 nan 8.250 nan 0.000 0.440 269 L N 0.807 121.963 121.223 -0.112 0.000 2.083 269 L HA -0.100 4.241 4.340 0.001 0.000 0.209 269 L C 0.081 176.973 176.870 0.036 0.000 1.083 269 L CA 1.154 55.982 54.840 -0.020 0.000 0.752 269 L CB 0.395 42.438 42.059 -0.026 0.000 0.899 269 L HN -0.042 nan 8.230 nan 0.000 0.433 270 V N -0.368 119.561 119.914 0.026 0.000 2.666 270 V HA 0.173 4.294 4.120 0.001 0.000 0.261 270 V C -1.697 174.469 176.094 0.121 0.000 0.892 270 V CA -0.737 61.619 62.300 0.093 0.000 0.937 270 V CB 0.794 32.665 31.823 0.080 0.000 1.063 270 V HN 0.014 nan 8.190 nan 0.000 0.494 271 P HA -0.159 nan 4.420 nan 0.000 0.217 271 P C 0.833 178.266 177.300 0.222 0.000 1.148 271 P CA 1.615 64.825 63.100 0.183 0.000 0.834 271 P CB 0.137 31.923 31.700 0.144 0.000 0.783 272 H N -2.657 116.598 119.070 0.308 0.000 2.519 272 H HA 0.154 4.710 4.556 0.001 0.000 0.289 272 H C 0.425 175.914 175.328 0.268 0.000 1.040 272 H CA -0.339 55.932 56.048 0.371 0.000 1.165 272 H CB -0.794 29.120 29.762 0.253 0.000 1.462 272 H HN 0.009 nan 8.280 nan 0.000 0.555 273 N N 1.429 120.268 118.700 0.232 0.000 2.415 273 N HA -0.056 4.684 4.740 0.001 0.000 0.246 273 N C 1.092 176.546 175.510 -0.094 0.000 1.078 273 N CA 0.066 53.152 53.050 0.060 0.000 0.942 273 N CB 0.715 39.217 38.487 0.026 0.000 1.140 273 N HN 0.404 nan 8.380 nan 0.000 0.501 274 E N 2.114 122.141 120.200 -0.289 0.000 2.204 274 E HA -0.125 4.226 4.350 0.001 0.000 0.194 274 E C 0.831 177.234 176.600 -0.327 0.000 0.989 274 E CA 0.757 56.822 56.400 -0.559 0.000 0.824 274 E CB 0.257 29.597 29.700 -0.599 0.000 0.756 274 E HN 0.610 nan 8.360 nan 0.000 0.477 275 S N 0.388 115.882 115.700 -0.343 0.000 2.356 275 S HA -0.173 4.297 4.470 0.001 0.000 0.223 275 S C 2.024 176.099 174.600 -0.875 0.000 1.032 275 S CA 0.998 58.884 58.200 -0.522 0.000 1.005 275 S CB -0.309 62.587 63.200 -0.506 0.000 0.867 275 S HN 0.506 nan 8.310 nan 0.000 0.449 276 A N 0.775 122.985 122.820 -1.016 0.000 1.873 276 A HA -0.193 4.128 4.320 0.001 0.000 0.218 276 A C 1.874 179.105 177.584 -0.587 0.000 1.193 276 A CA 1.750 53.131 52.037 -1.092 0.000 0.629 276 A CB -1.286 17.253 19.000 -0.770 0.000 0.826 276 A HN 0.689 nan 8.150 nan 0.000 0.447 277 W N 0.166 121.245 121.300 -0.369 0.000 2.338 277 W HA -0.166 4.495 4.660 0.001 0.000 0.304 277 W C 2.231 178.691 176.519 -0.098 0.000 1.212 277 W CA 1.166 58.405 57.345 -0.176 0.000 1.264 277 W CB -0.329 29.040 29.460 -0.151 0.000 1.142 277 W HN 0.341 nan 8.180 nan 0.000 0.512 278 N N -0.880 117.844 118.700 0.039 0.000 2.166 278 N HA -0.225 4.515 4.740 0.001 0.000 0.186 278 N C 1.371 176.888 175.510 0.012 0.000 1.019 278 N CA 1.393 54.448 53.050 0.008 0.000 0.856 278 N CB -1.045 37.403 38.487 -0.066 0.000 0.993 278 N HN 0.216 nan 8.380 nan 0.000 0.426 279 Y N 1.115 121.287 120.300 -0.213 0.000 2.200 279 Y HA -0.061 4.490 4.550 0.001 0.000 0.290 279 Y C 2.162 178.038 175.900 -0.041 0.000 1.137 279 Y CA 0.759 58.788 58.100 -0.119 0.000 1.163 279 Y CB -0.533 37.816 38.460 -0.186 0.000 0.988 279 Y HN -0.047 nan 8.280 nan 0.000 0.518 280 L N 1.232 122.408 121.223 -0.079 0.000 1.989 280 L HA -0.230 4.111 4.340 0.001 0.000 0.211 280 L C 2.517 179.438 176.870 0.084 0.000 1.071 280 L CA 2.311 57.115 54.840 -0.060 0.000 0.749 280 L CB -1.042 40.975 42.059 -0.070 0.000 0.890 280 L HN 0.238 nan 8.230 nan 0.000 0.431 281 K N -1.164 119.383 120.400 0.246 0.000 2.103 281 K HA -0.159 4.162 4.320 0.001 0.000 0.207 281 K C 1.888 178.458 176.600 -0.051 0.000 1.048 281 K CA 1.409 57.754 56.287 0.097 0.000 0.930 281 K CB -0.492 32.027 32.500 0.031 0.000 0.716 281 K HN 0.542 nan 8.250 nan 0.000 0.444 282 G N 1.732 110.467 108.800 -0.108 0.000 2.394 282 G HA2 -0.171 3.789 3.960 0.001 0.000 0.215 282 G HA3 -0.171 3.789 3.960 0.001 0.000 0.215 282 G C 1.509 176.272 174.900 -0.228 0.000 1.165 282 G CA 0.785 45.792 45.100 -0.155 0.000 0.784 282 G HN 0.487 nan 8.290 nan 0.000 0.535 283 I N -2.196 118.130 120.570 -0.406 0.000 2.676 283 I HA 0.177 4.348 4.170 0.001 0.000 0.259 283 I C 2.192 178.127 176.117 -0.302 0.000 1.194 283 I CA 0.958 61.911 61.300 -0.577 0.000 1.473 283 I CB -0.124 37.343 38.000 -0.889 0.000 1.096 283 I HN 0.093 nan 8.210 nan 0.000 0.443 284 L N 0.059 121.181 121.223 -0.168 0.000 2.362 284 L HA 0.091 4.432 4.340 0.001 0.000 0.204 284 L C 2.652 179.529 176.870 0.011 0.000 1.060 284 L CA 0.480 55.286 54.840 -0.057 0.000 0.827 284 L CB -0.386 41.670 42.059 -0.004 0.000 1.027 284 L HN 0.181 nan 8.230 nan 0.000 0.474 285 Q N 0.321 120.106 119.800 -0.026 0.000 2.297 285 Q HA -0.235 4.106 4.340 0.001 0.000 0.208 285 Q C 1.044 177.048 176.000 0.007 0.000 0.981 285 Q CA 1.704 57.491 55.803 -0.026 0.000 0.876 285 Q CB 0.200 28.894 28.738 -0.073 0.000 0.921 285 Q HN 0.493 nan 8.270 nan 0.000 0.446 286 D N -0.911 119.495 120.400 0.010 0.000 2.277 286 D HA -0.031 4.610 4.640 0.001 0.000 0.209 286 D C 1.603 177.930 176.300 0.045 0.000 0.970 286 D CA 0.355 54.368 54.000 0.021 0.000 0.874 286 D CB -0.053 40.753 40.800 0.011 0.000 0.982 286 D HN 0.044 nan 8.370 nan 0.000 0.504 287 R N 0.684 121.230 120.500 0.077 0.000 2.153 287 R HA 0.081 4.422 4.340 0.001 0.000 0.252 287 R C 0.960 177.316 176.300 0.093 0.000 1.158 287 R CA 1.370 57.544 56.100 0.124 0.000 0.975 287 R CB -0.510 29.963 30.300 0.289 0.000 0.871 287 R HN 0.237 nan 8.270 nan 0.000 0.450 288 G N -1.270 107.587 108.800 0.095 0.000 3.355 288 G HA2 -0.162 3.799 3.960 0.001 0.000 0.686 288 G HA3 -0.162 3.799 3.960 0.001 0.000 0.686 288 G C 0.123 175.104 174.900 0.135 0.000 1.097 288 G CA -0.523 44.617 45.100 0.066 0.000 0.881 288 G HN 0.156 nan 8.290 nan 0.000 0.550 289 L N 1.637 122.934 121.223 0.124 0.000 2.201 289 L HA -0.030 4.311 4.340 0.001 0.000 0.212 289 L C 2.898 179.882 176.870 0.190 0.000 1.105 289 L CA 1.946 56.909 54.840 0.206 0.000 0.775 289 L CB -0.176 41.951 42.059 0.113 0.000 0.913 289 L HN 0.876 nan 8.230 nan 0.000 0.440 290 S N -0.066 115.679 115.700 0.076 0.000 2.603 290 S HA -0.084 4.387 4.470 0.001 0.000 0.220 290 S C 1.769 176.340 174.600 -0.048 0.000 0.967 290 S CA -0.067 58.156 58.200 0.038 0.000 0.920 290 S CB -0.235 62.981 63.200 0.027 0.000 0.773 290 S HN 0.525 nan 8.310 nan 0.000 0.529 291 R N -0.204 120.185 120.500 -0.185 0.000 2.323 291 R HA 0.160 4.501 4.340 0.001 0.000 0.198 291 R C -0.402 175.581 176.300 -0.528 0.000 0.988 291 R CA 0.351 56.213 56.100 -0.396 0.000 1.041 291 R CB -0.756 29.227 30.300 -0.528 0.000 0.926 291 R HN 0.507 nan 8.270 nan 0.000 0.476 292 Y N 1.449 121.769 120.300 0.034 0.000 2.902 292 Y HA 0.348 4.898 4.550 0.001 0.000 0.353 292 Y C -1.553 174.368 175.900 0.034 0.000 1.116 292 Y CA -2.817 55.303 58.100 0.033 0.000 1.222 292 Y CB 1.201 39.685 38.460 0.039 0.000 1.302 292 Y HN 0.010 nan 8.280 nan 0.000 0.590 293 P HA -0.182 nan 4.420 nan 0.000 0.217 293 P C 0.444 177.794 177.300 0.083 0.000 1.150 293 P CA 1.479 64.626 63.100 0.080 0.000 0.832 293 P CB 0.414 32.142 31.700 0.046 0.000 0.787 294 N N -0.411 118.341 118.700 0.086 0.000 2.272 294 N HA -0.151 4.590 4.740 0.001 0.000 0.185 294 N C 1.797 177.341 175.510 0.056 0.000 1.014 294 N CA 0.228 53.317 53.050 0.065 0.000 0.870 294 N CB -0.455 38.067 38.487 0.058 0.000 0.975 294 N HN 0.026 nan 8.380 nan 0.000 0.433 295 L N 1.121 122.391 121.223 0.079 0.000 2.012 295 L HA -0.116 4.225 4.340 0.001 0.000 0.210 295 L C 2.000 178.893 176.870 0.037 0.000 1.073 295 L CA 1.281 56.149 54.840 0.047 0.000 0.748 295 L CB -0.742 41.374 42.059 0.096 0.000 0.891 295 L HN 0.176 nan 8.230 nan 0.000 0.431 296 L N 0.058 121.320 121.223 0.064 0.000 2.013 296 L HA -0.250 4.091 4.340 0.001 0.000 0.212 296 L C 2.239 179.132 176.870 0.038 0.000 1.073 296 L CA 1.948 56.816 54.840 0.046 0.000 0.753 296 L CB -1.149 40.948 42.059 0.064 0.000 0.890 296 L HN 0.430 nan 8.230 nan 0.000 0.432 297 N N -0.609 118.116 118.700 0.042 0.000 2.142 297 N HA -0.178 4.563 4.740 0.001 0.000 0.186 297 N C 1.826 177.349 175.510 0.022 0.000 1.023 297 N CA 1.456 54.528 53.050 0.037 0.000 0.852 297 N CB -0.300 38.209 38.487 0.037 0.000 0.998 297 N HN 0.581 nan 8.380 nan 0.000 0.424 298 Q N 0.518 120.323 119.800 0.008 0.000 2.170 298 Q HA 0.018 4.359 4.340 0.001 0.000 0.203 298 Q C 2.137 178.126 176.000 -0.019 0.000 0.976 298 Q CA 0.774 56.570 55.803 -0.012 0.000 0.858 298 Q CB 0.012 28.731 28.738 -0.033 0.000 0.907 298 Q HN 0.369 nan 8.270 nan 0.000 0.433 299 L N -0.067 121.146 121.223 -0.017 0.000 2.095 299 L HA -0.127 4.214 4.340 0.001 0.000 0.204 299 L C 2.197 179.087 176.870 0.033 0.000 1.080 299 L CA 0.656 55.497 54.840 0.002 0.000 0.759 299 L CB -0.363 41.694 42.059 -0.003 0.000 0.914 299 L HN 0.276 nan 8.230 nan 0.000 0.439 300 L N -0.244 120.998 121.223 0.031 0.000 2.127 300 L HA -0.263 4.078 4.340 0.001 0.000 0.211 300 L C 2.225 179.121 176.870 0.042 0.000 1.089 300 L CA 1.095 55.959 54.840 0.041 0.000 0.757 300 L CB -0.649 41.440 42.059 0.049 0.000 0.899 300 L HN 0.303 nan 8.230 nan 0.000 0.434 301 D N 0.186 120.609 120.400 0.038 0.000 2.117 301 D HA -0.157 4.484 4.640 0.001 0.000 0.197 301 D C 2.398 178.740 176.300 0.070 0.000 0.987 301 D CA 1.210 55.236 54.000 0.044 0.000 0.829 301 D CB -0.177 40.642 40.800 0.033 0.000 0.961 301 D HN 0.290 nan 8.370 nan 0.000 0.460 302 L N 0.557 121.829 121.223 0.081 0.000 2.042 302 L HA -0.236 4.104 4.340 0.001 0.000 0.210 302 L C 2.633 179.595 176.870 0.153 0.000 1.076 302 L CA 1.016 55.950 54.840 0.157 0.000 0.749 302 L CB -0.511 41.620 42.059 0.119 0.000 0.893 302 L HN 0.055 nan 8.230 nan 0.000 0.432 303 Q N 0.291 120.146 119.800 0.091 0.000 2.007 303 Q HA -0.261 4.080 4.340 0.001 0.000 0.214 303 Q C -0.554 175.468 176.000 0.036 0.000 1.031 303 Q CA 3.257 59.094 55.803 0.057 0.000 0.886 303 Q CB -1.090 27.668 28.738 0.033 0.000 0.992 303 Q HN 0.257 nan 8.270 nan 0.000 0.415 304 P HA -0.214 nan 4.420 nan 0.000 0.218 304 P C 1.202 178.482 177.300 -0.034 0.000 1.165 304 P CA 2.596 65.695 63.100 -0.002 0.000 0.922 304 P CB -0.328 31.372 31.700 0.000 0.000 0.794 305 S N -3.043 112.620 115.700 -0.061 0.000 2.501 305 S HA -0.018 4.453 4.470 0.001 0.000 0.220 305 S C 0.664 174.989 174.600 -0.458 0.000 0.997 305 S CA 0.380 58.431 58.200 -0.247 0.000 0.919 305 S CB -0.731 62.298 63.200 -0.284 0.000 0.778 305 S HN 0.347 nan 8.310 nan 0.000 0.523 306 H N 0.273 119.363 119.070 0.032 0.000 3.064 306 H HA 0.454 5.011 4.556 0.001 0.000 0.232 306 H C -0.212 175.124 175.328 0.014 0.000 1.308 306 H CA -0.361 55.710 56.048 0.038 0.000 1.010 306 H CB 0.212 30.001 29.762 0.044 0.000 2.408 306 H HN 0.143 nan 8.280 nan 0.000 0.599 307 S N 1.533 117.270 115.700 0.063 0.000 2.580 307 S HA 0.425 4.895 4.470 0.001 0.000 0.266 307 S C 0.276 174.803 174.600 -0.121 0.000 1.354 307 S CA 0.479 58.673 58.200 -0.009 0.000 1.008 307 S CB 0.415 63.605 63.200 -0.017 0.000 0.898 307 S HN 0.633 nan 8.310 nan 0.000 0.555 308 S N 1.797 117.379 115.700 -0.197 0.000 2.675 308 S HA 0.307 4.778 4.470 0.001 0.000 0.297 308 S C -2.911 171.450 174.600 -0.397 0.000 1.035 308 S CA -0.966 57.026 58.200 -0.347 0.000 0.852 308 S CB 0.754 63.666 63.200 -0.480 0.000 1.051 308 S HN 0.359 nan 8.310 nan 0.000 0.451 309 P HA -0.103 nan 4.420 nan 0.000 0.219 309 P C 0.765 177.728 177.300 -0.561 0.000 1.144 309 P CA 1.392 64.191 63.100 -0.501 0.000 0.806 309 P CB -0.248 31.158 31.700 -0.491 0.000 0.771 310 Y N -1.174 118.846 120.300 -0.467 0.000 2.163 310 Y HA -0.080 4.471 4.550 0.001 0.000 0.288 310 Y C 2.480 177.705 175.900 -1.125 0.000 1.136 310 Y CA 0.444 58.061 58.100 -0.806 0.000 1.147 310 Y CB -1.558 36.130 38.460 -1.286 0.000 0.987 310 Y HN -0.124 nan 8.280 nan 0.000 0.509 311 L N -0.303 120.256 121.223 -1.108 0.000 1.989 311 L HA -0.249 4.092 4.340 0.001 0.000 0.211 311 L C 2.128 178.813 176.870 -0.307 0.000 1.071 311 L CA 1.418 55.815 54.840 -0.738 0.000 0.749 311 L CB -0.469 41.432 42.059 -0.263 0.000 0.890 311 L HN 0.148 nan 8.230 nan 0.000 0.431 312 I N 0.428 120.830 120.570 -0.279 0.000 2.194 312 I HA -0.309 3.862 4.170 0.001 0.000 0.246 312 I C 2.853 178.858 176.117 -0.186 0.000 1.093 312 I CA 1.693 62.864 61.300 -0.215 0.000 1.355 312 I CB -2.014 35.820 38.000 -0.276 0.000 1.046 312 I HN 0.364 nan 8.210 nan 0.000 0.413 313 A N 0.295 123.011 122.820 -0.173 0.000 1.933 313 A HA -0.231 4.089 4.320 0.001 0.000 0.218 313 A C 2.291 179.916 177.584 0.068 0.000 1.175 313 A CA 1.268 53.319 52.037 0.022 0.000 0.628 313 A CB -0.957 18.189 19.000 0.243 0.000 0.814 313 A HN 0.344 nan 8.150 nan 0.000 0.444 314 F N 0.454 120.339 119.950 -0.109 0.000 2.113 314 F HA -0.085 4.443 4.527 0.001 0.000 0.297 314 F C 2.011 177.754 175.800 -0.095 0.000 1.103 314 F CA 1.472 59.452 58.000 -0.034 0.000 1.248 314 F CB -0.293 38.735 39.000 0.046 0.000 0.999 314 F HN 0.122 nan 8.300 nan 0.000 0.475 315 L N -0.752 120.522 121.223 0.085 0.000 2.043 315 L HA -0.294 4.046 4.340 0.001 0.000 0.212 315 L C 2.327 178.972 176.870 -0.375 0.000 1.075 315 L CA 1.233 55.947 54.840 -0.210 0.000 0.752 315 L CB -1.049 40.885 42.059 -0.209 0.000 0.891 315 L HN 0.012 nan 8.230 nan 0.000 0.432 316 V N -0.387 119.464 119.914 -0.105 0.000 2.343 316 V HA -0.295 3.826 4.120 0.001 0.000 0.247 316 V C 2.118 178.207 176.094 -0.008 0.000 1.051 316 V CA 1.910 64.228 62.300 0.029 0.000 1.036 316 V CB -0.542 31.334 31.823 0.089 0.000 0.654 316 V HN 0.443 nan 8.190 nan 0.000 0.451 317 D N -0.074 120.277 120.400 -0.083 0.000 2.144 317 D HA -0.107 4.534 4.640 0.001 0.000 0.199 317 D C 2.060 178.284 176.300 -0.127 0.000 0.984 317 D CA 1.261 55.175 54.000 -0.143 0.000 0.834 317 D CB -0.102 40.485 40.800 -0.356 0.000 0.955 317 D HN 0.414 nan 8.370 nan 0.000 0.465 318 I N 0.260 120.742 120.570 -0.146 0.000 2.133 318 I HA -0.306 3.865 4.170 0.001 0.000 0.238 318 I C 2.223 178.334 176.117 -0.011 0.000 1.074 318 I CA 0.906 62.157 61.300 -0.082 0.000 1.342 318 I CB -0.386 37.547 38.000 -0.112 0.000 1.053 318 I HN -0.033 nan 8.210 nan 0.000 0.404 319 Y N 1.031 121.333 120.300 0.002 0.000 2.139 319 Y HA -0.324 4.227 4.550 0.001 0.000 0.282 319 Y C 2.608 178.455 175.900 -0.087 0.000 1.179 319 Y CA 1.608 59.684 58.100 -0.040 0.000 1.161 319 Y CB -1.092 37.342 38.460 -0.044 0.000 0.970 319 Y HN 0.313 nan 8.280 nan 0.000 0.511 320 E N 0.004 120.248 120.200 0.074 0.000 2.077 320 E HA -0.247 4.104 4.350 0.001 0.000 0.193 320 E C 1.773 178.367 176.600 -0.009 0.000 0.989 320 E CA 1.390 57.785 56.400 -0.008 0.000 0.800 320 E CB -0.163 29.551 29.700 0.022 0.000 0.746 320 E HN 0.405 nan 8.360 nan 0.000 0.452 321 D N -0.260 120.146 120.400 0.009 0.000 2.144 321 D HA -0.161 4.480 4.640 0.001 0.000 0.199 321 D C 2.018 178.329 176.300 0.018 0.000 0.984 321 D CA 1.254 55.264 54.000 0.016 0.000 0.834 321 D CB 0.025 40.836 40.800 0.018 0.000 0.955 321 D HN 0.212 nan 8.370 nan 0.000 0.465 322 M N -0.621 118.998 119.600 0.031 0.000 2.080 322 M HA -0.145 4.335 4.480 0.001 0.000 0.260 322 M C 2.220 178.511 176.300 -0.015 0.000 1.068 322 M CA 1.144 56.462 55.300 0.030 0.000 1.109 322 M CB -0.219 32.430 32.600 0.083 0.000 1.342 322 M HN 0.092 nan 8.290 nan 0.000 0.405 323 L N -0.303 120.867 121.223 -0.089 0.000 2.046 323 L HA -0.197 4.144 4.340 0.001 0.000 0.208 323 L C 2.533 179.389 176.870 -0.022 0.000 1.077 323 L CA 0.894 55.620 54.840 -0.190 0.000 0.747 323 L CB -0.771 40.888 42.059 -0.667 0.000 0.896 323 L HN 0.254 nan 8.230 nan 0.000 0.432 324 E N 0.119 120.346 120.200 0.045 0.000 2.171 324 E HA -0.200 4.151 4.350 0.001 0.000 0.197 324 E C 1.173 177.810 176.600 0.062 0.000 0.997 324 E CA 1.074 57.541 56.400 0.112 0.000 0.810 324 E CB -0.492 29.258 29.700 0.083 0.000 0.738 324 E HN 0.514 nan 8.360 nan 0.000 0.467 325 N N 1.425 120.145 118.700 0.033 0.000 2.295 325 N HA -0.026 4.715 4.740 0.001 0.000 0.221 325 N C -0.559 174.961 175.510 0.017 0.000 1.129 325 N CA 0.022 53.085 53.050 0.021 0.000 0.836 325 N CB 0.515 39.009 38.487 0.011 0.000 1.040 325 N HN 0.008 nan 8.380 nan 0.000 0.494 326 Q N -0.397 119.418 119.800 0.025 0.000 2.443 326 Q HA -0.181 4.159 4.340 0.001 0.000 0.337 326 Q C 0.554 176.559 176.000 0.009 0.000 1.401 326 Q CA 0.497 56.312 55.803 0.020 0.000 0.943 326 Q CB -2.922 25.828 28.738 0.020 0.000 1.177 326 Q HN 0.599 nan 8.270 nan 0.000 0.394 327 C N -1.767 117.536 119.300 0.004 0.000 2.553 327 C HA 0.539 5.000 4.460 0.001 0.000 0.345 327 C C 0.828 175.817 174.990 -0.002 0.000 1.369 327 C CA -0.987 58.033 59.018 0.003 0.000 2.447 327 C CB 0.773 28.517 27.740 0.008 0.000 2.358 327 C HN 0.498 nan 8.230 nan 0.000 0.676 328 D N 1.326 121.725 120.400 -0.002 0.000 2.313 328 D HA 0.160 4.800 4.640 0.001 0.000 0.247 328 D C 0.085 176.375 176.300 -0.016 0.000 1.094 328 D CA 0.220 54.215 54.000 -0.007 0.000 0.925 328 D CB 0.279 41.077 40.800 -0.004 0.000 1.188 328 D HN 0.744 nan 8.370 nan 0.000 0.430 329 N N 0.758 119.445 118.700 -0.021 0.000 2.776 329 N HA -0.206 4.535 4.740 0.001 0.000 0.250 329 N C 1.109 176.589 175.510 -0.051 0.000 1.112 329 N CA 0.611 53.640 53.050 -0.035 0.000 0.733 329 N CB -0.889 37.574 38.487 -0.040 0.000 1.097 329 N HN 0.607 nan 8.380 nan 0.000 0.558 330 K N 1.216 121.593 120.400 -0.039 0.000 2.049 330 K HA -0.248 4.073 4.320 0.001 0.000 0.219 330 K C 1.581 178.144 176.600 -0.062 0.000 1.056 330 K CA 2.081 58.341 56.287 -0.045 0.000 0.946 330 K CB -0.120 32.371 32.500 -0.015 0.000 0.723 330 K HN 0.393 nan 8.250 nan 0.000 0.453 331 E N -0.111 120.060 120.200 -0.047 0.000 2.160 331 E HA -0.218 4.132 4.350 0.001 0.000 0.195 331 E C 1.709 178.261 176.600 -0.080 0.000 0.991 331 E CA 1.605 57.974 56.400 -0.051 0.000 0.810 331 E CB -0.078 29.601 29.700 -0.036 0.000 0.742 331 E HN 0.386 nan 8.360 nan 0.000 0.466 332 D N -0.080 120.267 120.400 -0.089 0.000 2.149 332 D HA -0.117 4.523 4.640 0.001 0.000 0.201 332 D C 1.829 178.012 176.300 -0.194 0.000 0.972 332 D CA 0.618 54.549 54.000 -0.115 0.000 0.835 332 D CB 0.093 40.838 40.800 -0.092 0.000 0.966 332 D HN 0.081 nan 8.370 nan 0.000 0.476 333 I N 0.554 120.994 120.570 -0.216 0.000 2.233 333 I HA -0.137 4.034 4.170 0.001 0.000 0.243 333 I C 2.371 178.272 176.117 -0.361 0.000 1.093 333 I CA 0.535 61.615 61.300 -0.366 0.000 1.380 333 I CB -1.210 36.648 38.000 -0.236 0.000 1.067 333 I HN 0.177 nan 8.210 nan 0.000 0.413 334 L N 1.635 122.730 121.223 -0.212 0.000 2.081 334 L HA -0.219 4.122 4.340 0.001 0.000 0.212 334 L C 2.063 178.852 176.870 -0.135 0.000 1.080 334 L CA 1.909 56.659 54.840 -0.150 0.000 0.754 334 L CB -0.927 41.083 42.059 -0.082 0.000 0.893 334 L HN 0.241 nan 8.230 nan 0.000 0.433 335 N N -0.273 118.341 118.700 -0.142 0.000 2.216 335 N HA -0.137 4.604 4.740 0.001 0.000 0.183 335 N C 1.767 177.190 175.510 -0.144 0.000 1.017 335 N CA 1.166 54.146 53.050 -0.116 0.000 0.861 335 N CB -0.111 38.320 38.487 -0.093 0.000 0.986 335 N HN 0.448 nan 8.380 nan 0.000 0.428 336 K N 1.051 121.307 120.400 -0.240 0.000 2.032 336 K HA -0.033 4.287 4.320 0.001 0.000 0.209 336 K C 2.124 178.637 176.600 -0.145 0.000 1.048 336 K CA 1.351 57.483 56.287 -0.259 0.000 0.927 336 K CB -0.168 32.006 32.500 -0.544 0.000 0.712 336 K HN 0.096 nan 8.250 nan 0.000 0.441 337 A N 1.561 124.279 122.820 -0.170 0.000 1.859 337 A HA -0.196 4.125 4.320 0.001 0.000 0.217 337 A C 2.163 179.744 177.584 -0.005 0.000 1.198 337 A CA 1.584 53.644 52.037 0.038 0.000 0.629 337 A CB -0.930 18.099 19.000 0.049 0.000 0.830 337 A HN 0.199 nan 8.150 nan 0.000 0.446 338 L N -0.725 120.477 121.223 -0.036 0.000 2.127 338 L HA -0.233 4.108 4.340 0.001 0.000 0.211 338 L C 2.638 179.481 176.870 -0.045 0.000 1.089 338 L CA 1.840 56.660 54.840 -0.033 0.000 0.757 338 L CB -0.618 41.420 42.059 -0.035 0.000 0.899 338 L HN 0.700 nan 8.230 nan 0.000 0.434 339 E N 0.946 121.114 120.200 -0.054 0.000 2.058 339 E HA -0.235 4.115 4.350 0.001 0.000 0.194 339 E C 2.321 178.876 176.600 -0.075 0.000 0.997 339 E CA 1.302 57.667 56.400 -0.057 0.000 0.801 339 E CB -0.109 29.558 29.700 -0.055 0.000 0.746 339 E HN 0.454 nan 8.360 nan 0.000 0.450 340 L N 0.281 121.460 121.223 -0.073 0.000 2.056 340 L HA -0.196 4.145 4.340 0.001 0.000 0.207 340 L C 2.790 179.516 176.870 -0.241 0.000 1.078 340 L CA 0.928 55.690 54.840 -0.130 0.000 0.749 340 L CB -0.442 41.571 42.059 -0.077 0.000 0.901 340 L HN 0.430 nan 8.230 nan 0.000 0.433 341 C N -0.284 118.909 119.300 -0.179 0.000 2.413 341 C HA -0.152 4.308 4.460 0.001 0.000 0.276 341 C C 2.780 177.678 174.990 -0.154 0.000 1.248 341 C CA 0.603 59.513 59.018 -0.180 0.000 1.742 341 C CB -0.666 27.073 27.740 -0.001 0.000 2.017 341 C HN 0.487 nan 8.230 nan 0.000 0.481 342 E N 0.568 120.709 120.200 -0.098 0.000 2.072 342 E HA -0.069 4.281 4.350 0.001 0.000 0.191 342 E C 1.948 178.488 176.600 -0.100 0.000 0.985 342 E CA 1.021 57.380 56.400 -0.068 0.000 0.801 342 E CB -0.403 29.270 29.700 -0.045 0.000 0.750 342 E HN 0.634 nan 8.360 nan 0.000 0.452 343 I N 0.632 121.120 120.570 -0.136 0.000 2.264 343 I HA -0.290 3.880 4.170 0.001 0.000 0.248 343 I C 2.310 178.303 176.117 -0.207 0.000 1.111 343 I CA 0.777 61.988 61.300 -0.149 0.000 1.382 343 I CB -0.139 37.772 38.000 -0.148 0.000 1.060 343 I HN 0.060 nan 8.210 nan 0.000 0.418 344 L N -0.029 120.982 121.223 -0.354 0.000 2.023 344 L HA -0.137 4.204 4.340 0.001 0.000 0.205 344 L C 2.816 179.557 176.870 -0.215 0.000 1.073 344 L CA 1.337 55.869 54.840 -0.513 0.000 0.745 344 L CB -0.724 40.509 42.059 -1.377 0.000 0.900 344 L HN 0.194 nan 8.230 nan 0.000 0.435 345 A N -0.324 122.443 122.820 -0.087 0.000 1.908 345 A HA -0.180 4.141 4.320 0.001 0.000 0.218 345 A C 2.300 179.915 177.584 0.051 0.000 1.181 345 A CA 1.606 53.707 52.037 0.106 0.000 0.627 345 A CB -0.229 18.851 19.000 0.132 0.000 0.818 345 A HN 0.233 nan 8.150 nan 0.000 0.445 346 K N -1.601 118.797 120.400 -0.004 0.000 2.242 346 K HA 0.104 4.425 4.320 0.001 0.000 0.200 346 K C 1.635 178.227 176.600 -0.014 0.000 1.050 346 K CA 1.124 57.408 56.287 -0.004 0.000 0.981 346 K CB 0.296 32.786 32.500 -0.017 0.000 0.795 346 K HN 0.688 nan 8.250 nan 0.000 0.477 347 E N -0.044 120.133 120.200 -0.038 0.000 2.940 347 E HA 0.082 4.433 4.350 0.001 0.000 0.203 347 E C 0.957 177.526 176.600 -0.052 0.000 0.995 347 E CA 0.034 56.409 56.400 -0.041 0.000 1.396 347 E CB 0.855 30.525 29.700 -0.049 0.000 1.310 347 E HN -0.068 nan 8.360 nan 0.000 0.613 348 K N 0.340 120.686 120.400 -0.090 0.000 2.374 348 K HA 0.079 4.400 4.320 0.001 0.000 0.196 348 K C -0.284 176.264 176.600 -0.087 0.000 1.023 348 K CA 0.342 56.569 56.287 -0.099 0.000 1.103 348 K CB 0.745 33.163 32.500 -0.136 0.000 0.848 348 K HN -0.071 nan 8.250 nan 0.000 0.528 349 D N 0.575 120.946 120.400 -0.048 0.000 3.285 349 D HA -0.011 4.630 4.640 0.001 0.000 0.273 349 D C 0.684 177.077 176.300 0.156 0.000 1.295 349 D CA 0.017 54.052 54.000 0.059 0.000 0.762 349 D CB 0.349 41.223 40.800 0.124 0.000 1.379 349 D HN 0.050 nan 8.370 nan 0.000 0.612 350 T N -1.658 112.951 114.554 0.091 0.000 3.035 350 T HA -0.099 4.252 4.350 0.001 0.000 0.268 350 T C 1.977 176.744 174.700 0.113 0.000 1.109 350 T CA 0.316 62.477 62.100 0.100 0.000 1.119 350 T CB -0.036 68.864 68.868 0.053 0.000 0.900 350 T HN 0.246 nan 8.240 nan 0.000 0.503 351 I N 1.327 121.960 120.570 0.104 0.000 2.286 351 I HA 0.024 4.195 4.170 0.001 0.000 0.248 351 I C 2.216 178.388 176.117 0.092 0.000 1.115 351 I CA 1.190 62.538 61.300 0.080 0.000 1.392 351 I CB -0.161 37.875 38.000 0.060 0.000 1.065 351 I HN 0.055 nan 8.210 nan 0.000 0.418 352 R N 0.319 120.912 120.500 0.156 0.000 2.391 352 R HA 0.033 4.374 4.340 0.001 0.000 0.249 352 R C 1.889 178.326 176.300 0.229 0.000 0.957 352 R CA 0.093 56.275 56.100 0.136 0.000 1.093 352 R CB -0.111 30.239 30.300 0.084 0.000 1.156 352 R HN 0.440 nan 8.270 nan 0.000 0.526 353 K N 0.562 121.103 120.400 0.236 0.000 2.107 353 K HA -0.244 4.076 4.320 0.001 0.000 0.211 353 K C 0.946 177.649 176.600 0.173 0.000 1.049 353 K CA 1.552 57.972 56.287 0.222 0.000 0.927 353 K CB -0.048 32.532 32.500 0.134 0.000 0.714 353 K HN 0.100 nan 8.250 nan 0.000 0.452 354 E N 0.152 120.421 120.200 0.115 0.000 2.106 354 E HA -0.169 4.181 4.350 0.001 0.000 0.192 354 E C 1.939 178.598 176.600 0.098 0.000 0.984 354 E CA 1.018 57.472 56.400 0.089 0.000 0.806 354 E CB -0.318 29.411 29.700 0.050 0.000 0.750 354 E HN 0.507 nan 8.360 nan 0.000 0.458 355 Y N -0.107 120.139 120.300 -0.090 0.000 2.163 355 Y HA -0.206 4.344 4.550 0.001 0.000 0.288 355 Y C 1.952 177.791 175.900 -0.103 0.000 1.136 355 Y CA 1.584 59.559 58.100 -0.207 0.000 1.147 355 Y CB -0.675 37.496 38.460 -0.481 0.000 0.987 355 Y HN -0.002 nan 8.280 nan 0.000 0.509 356 W N 0.594 121.882 121.300 -0.021 0.000 2.402 356 W HA -0.077 4.583 4.660 0.001 0.000 0.286 356 W C 2.454 178.915 176.519 -0.098 0.000 1.221 356 W CA 0.944 58.215 57.345 -0.124 0.000 1.257 356 W CB -0.143 29.309 29.460 -0.014 0.000 1.120 356 W HN -0.117 nan 8.180 nan 0.000 0.551 357 R N -0.646 119.966 120.500 0.187 0.000 2.092 357 R HA -0.183 4.157 4.340 0.001 0.000 0.231 357 R C 2.034 178.375 176.300 0.068 0.000 1.119 357 R CA 1.559 57.725 56.100 0.109 0.000 0.970 357 R CB -0.976 29.383 30.300 0.098 0.000 0.864 357 R HN 0.320 nan 8.270 nan 0.000 0.440 358 Y N 1.189 121.448 120.300 -0.067 0.000 2.352 358 Y HA -0.123 4.428 4.550 0.001 0.000 0.292 358 Y C 1.859 177.683 175.900 -0.128 0.000 1.136 358 Y CA 1.004 59.048 58.100 -0.093 0.000 1.227 358 Y CB 0.095 38.494 38.460 -0.103 0.000 0.991 358 Y HN -0.112 nan 8.280 nan 0.000 0.545 359 I N 0.242 120.643 120.570 -0.281 0.000 2.277 359 I HA -0.106 4.065 4.170 0.001 0.000 0.243 359 I C 2.651 178.667 176.117 -0.169 0.000 1.094 359 I CA 1.423 62.535 61.300 -0.313 0.000 1.393 359 I CB -1.841 36.026 38.000 -0.223 0.000 1.078 359 I HN 0.389 nan 8.210 nan 0.000 0.417 360 G N 0.995 109.760 108.800 -0.059 0.000 2.440 360 G HA2 -0.250 3.710 3.960 0.001 0.000 0.218 360 G HA3 -0.250 3.710 3.960 0.001 0.000 0.218 360 G C 1.850 176.705 174.900 -0.075 0.000 1.154 360 G CA 0.376 45.455 45.100 -0.036 0.000 0.767 360 G HN 0.322 nan 8.290 nan 0.000 0.552 361 R N 0.277 120.711 120.500 -0.110 0.000 2.189 361 R HA 0.046 4.387 4.340 0.001 0.000 0.223 361 R C 2.836 179.034 176.300 -0.169 0.000 1.092 361 R CA 1.054 57.087 56.100 -0.112 0.000 0.989 361 R CB -0.149 30.101 30.300 -0.083 0.000 0.876 361 R HN 0.308 nan 8.270 nan 0.000 0.457 362 S N 1.039 116.565 115.700 -0.290 0.000 2.377 362 S HA 0.012 4.483 4.470 0.001 0.000 0.223 362 S C 1.950 176.477 174.600 -0.122 0.000 1.030 362 S CA 0.704 58.733 58.200 -0.284 0.000 0.970 362 S CB -0.010 62.906 63.200 -0.473 0.000 0.830 362 S HN 0.183 nan 8.310 nan 0.000 0.473 363 L N 1.319 122.508 121.223 -0.056 0.000 1.994 363 L HA -0.184 4.157 4.340 0.001 0.000 0.208 363 L C 2.789 179.705 176.870 0.077 0.000 1.071 363 L CA 1.400 56.295 54.840 0.091 0.000 0.745 363 L CB -0.672 41.422 42.059 0.058 0.000 0.892 363 L HN 0.333 nan 8.230 nan 0.000 0.431 364 Q N -0.614 119.189 119.800 0.005 0.000 2.077 364 Q HA -0.269 4.071 4.340 0.001 0.000 0.206 364 Q C 2.465 178.446 176.000 -0.030 0.000 0.989 364 Q CA 2.199 57.998 55.803 -0.006 0.000 0.853 364 Q CB -0.255 28.470 28.738 -0.021 0.000 0.907 364 Q HN 0.403 nan 8.270 nan 0.000 0.418 365 S N 0.659 116.322 115.700 -0.061 0.000 2.374 365 S HA -0.200 4.271 4.470 0.001 0.000 0.227 365 S C 1.654 176.187 174.600 -0.111 0.000 1.037 365 S CA 1.858 60.011 58.200 -0.078 0.000 1.024 365 S CB -0.080 63.066 63.200 -0.090 0.000 0.861 365 S HN 0.458 nan 8.310 nan 0.000 0.456 366 K N -0.769 119.521 120.400 -0.183 0.000 2.358 366 K HA 0.166 4.486 4.320 0.001 0.000 0.200 366 K C -0.592 175.695 176.600 -0.523 0.000 1.030 366 K CA -0.134 55.950 56.287 -0.339 0.000 1.097 366 K CB -0.009 32.252 32.500 -0.397 0.000 0.862 366 K HN 0.444 nan 8.250 nan 0.000 0.534 367 H N 0.589 119.639 119.070 -0.033 0.000 2.675 367 H HA 0.405 4.962 4.556 0.001 0.000 0.258 367 H C -1.070 174.240 175.328 -0.030 0.000 1.271 367 H CA -0.301 55.730 56.048 -0.028 0.000 1.462 367 H CB 1.451 31.196 29.762 -0.028 0.000 1.467 367 H HN 0.055 nan 8.280 nan 0.000 0.501 368 S N 0.800 116.521 115.700 0.034 0.000 2.755 368 S HA 0.562 5.033 4.470 0.001 0.000 0.286 368 S C -0.832 173.767 174.600 -0.002 0.000 1.207 368 S CA -0.883 57.321 58.200 0.007 0.000 0.892 368 S CB 1.544 64.736 63.200 -0.014 0.000 1.240 368 S HN 0.617 nan 8.310 nan 0.000 0.525 369 R N 0.000 120.495 120.500 -0.008 0.000 2.786 369 R HA 0.000 4.341 4.340 0.001 0.000 0.208 369 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 369 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535