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 3e34_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 SKHSRESDIP ASV 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 0.000 175.807 175.800 0.011 0.000 0.967 55 F CA 0.000 58.005 58.000 0.008 0.000 1.383 55 F CB 0.000 39.002 39.000 0.004 0.000 1.145 56 L N 2.180 123.543 121.223 0.233 0.000 2.312 56 L HA 0.341 4.681 4.340 0.000 0.000 0.287 56 L C 0.211 177.188 176.870 0.178 0.000 1.091 56 L CA 0.198 55.112 54.840 0.123 0.000 0.846 56 L CB 0.194 42.282 42.059 0.048 0.000 1.219 56 L HN 0.333 nan 8.230 nan 0.000 0.439 57 S N 3.973 119.754 115.700 0.134 0.000 2.560 57 S HA 0.011 4.481 4.470 0.000 0.000 0.284 57 S C 1.469 176.142 174.600 0.123 0.000 1.327 57 S CA -0.443 57.823 58.200 0.110 0.000 1.055 57 S CB 0.340 63.578 63.200 0.063 0.000 0.868 57 S HN 0.716 nan 8.310 nan 0.000 0.506 58 L N 3.005 124.239 121.223 0.018 0.000 2.127 58 L HA -0.087 4.253 4.340 0.000 0.000 0.211 58 L C 1.413 178.108 176.870 -0.291 0.000 1.089 58 L CA 2.491 57.193 54.840 -0.230 0.000 0.757 58 L CB -1.031 40.912 42.059 -0.194 0.000 0.899 58 L HN 0.949 nan 8.230 nan 0.000 0.434 59 D N -1.593 118.744 120.400 -0.105 0.000 2.424 59 D HA -0.022 4.618 4.640 0.000 0.000 0.220 59 D C 0.765 177.058 176.300 -0.012 0.000 1.150 59 D CA -0.148 53.808 54.000 -0.073 0.000 0.831 59 D CB -0.146 40.629 40.800 -0.042 0.000 0.981 59 D HN 0.067 nan 8.370 nan 0.000 0.500 60 S N 1.612 117.331 115.700 0.032 0.000 2.549 60 S HA 0.116 4.586 4.470 0.000 0.000 0.286 60 S C -1.011 173.629 174.600 0.066 0.000 1.314 60 S CA -0.874 57.361 58.200 0.058 0.000 1.062 60 S CB 1.091 64.343 63.200 0.088 0.000 0.865 60 S HN -0.005 nan 8.310 nan 0.000 0.498 61 P HA -0.068 nan 4.420 nan 0.000 0.219 61 P C 0.953 178.283 177.300 0.051 0.000 1.146 61 P CA 1.254 64.377 63.100 0.038 0.000 0.808 61 P CB -0.440 31.272 31.700 0.020 0.000 0.779 62 T N -5.642 108.940 114.554 0.047 0.000 3.186 62 T HA 0.067 4.417 4.350 0.000 0.000 0.257 62 T C 0.372 175.095 174.700 0.039 0.000 1.029 62 T CA -0.805 61.312 62.100 0.028 0.000 0.916 62 T CB -1.250 67.613 68.868 -0.008 0.000 1.041 62 T HN -0.056 nan 8.240 nan 0.000 0.562 63 Y N 1.854 122.132 120.300 -0.037 0.000 2.712 63 Y HA 0.365 4.915 4.550 0.000 0.000 0.333 63 Y C -0.424 175.440 175.900 -0.060 0.000 1.225 63 Y CA -0.086 57.984 58.100 -0.050 0.000 1.499 63 Y CB 0.394 38.834 38.460 -0.033 0.000 1.288 63 Y HN 0.062 nan 8.280 nan 0.000 0.575 64 V N 7.666 127.184 119.914 -0.661 0.000 2.680 64 V HA 0.256 4.376 4.120 0.000 0.000 0.309 64 V C -0.237 175.414 176.094 -0.739 0.000 1.052 64 V CA -1.330 60.682 62.300 -0.480 0.000 0.908 64 V CB 1.849 33.477 31.823 -0.325 0.000 1.001 64 V HN 0.695 nan 8.190 nan 0.000 0.431 65 L N 3.366 124.397 121.223 -0.320 0.000 2.506 65 L HA 0.042 4.382 4.340 0.000 0.000 0.281 65 L C 1.068 177.731 176.870 -0.346 0.000 1.228 65 L CA 0.250 54.974 54.840 -0.193 0.000 0.850 65 L CB 0.016 42.075 42.059 0.000 0.000 1.110 65 L HN 0.706 nan 8.230 nan 0.000 0.496 66 Y N 1.564 121.600 120.300 -0.441 0.000 2.207 66 Y HA -0.252 4.298 4.550 0.000 0.000 0.287 66 Y C 2.459 177.959 175.900 -0.667 0.000 1.156 66 Y CA 1.709 59.340 58.100 -0.783 0.000 1.182 66 Y CB -0.359 37.270 38.460 -1.385 0.000 0.979 66 Y HN 0.556 nan 8.280 nan 0.000 0.521 67 R N -0.212 120.192 120.500 -0.160 0.000 2.285 67 R HA -0.090 4.250 4.340 0.000 0.000 0.213 67 R C 0.298 176.610 176.300 0.021 0.000 1.068 67 R CA 1.721 57.870 56.100 0.083 0.000 1.004 67 R CB -0.278 30.153 30.300 0.219 0.000 0.873 67 R HN 0.177 nan 8.270 nan 0.000 0.467 68 D N 0.597 120.956 120.400 -0.068 0.000 2.363 68 D HA 0.076 4.716 4.640 0.000 0.000 0.214 68 D C -0.233 176.021 176.300 -0.077 0.000 1.093 68 D CA 0.096 54.061 54.000 -0.057 0.000 0.837 68 D CB 0.364 41.123 40.800 -0.069 0.000 0.948 68 D HN 0.225 nan 8.370 nan 0.000 0.507 69 R N 0.584 121.027 120.500 -0.095 0.000 2.229 69 R HA 0.521 4.861 4.340 0.000 0.000 0.328 69 R C 1.011 177.344 176.300 0.055 0.000 1.009 69 R CA -0.304 55.770 56.100 -0.044 0.000 0.864 69 R CB 1.559 31.823 30.300 -0.061 0.000 1.085 69 R HN -0.139 nan 8.270 nan 0.000 0.453 70 A N 3.559 126.394 122.820 0.026 0.000 1.908 70 A HA -0.219 4.101 4.320 0.000 0.000 0.218 70 A C 1.778 179.379 177.584 0.027 0.000 1.181 70 A CA 1.688 53.742 52.037 0.029 0.000 0.627 70 A CB -0.303 18.701 19.000 0.007 0.000 0.818 70 A HN 0.860 nan 8.150 nan 0.000 0.445 71 E N -1.521 118.679 120.200 -0.001 0.000 2.515 71 E HA -0.185 4.165 4.350 0.000 0.000 0.201 71 E C 0.724 177.199 176.600 -0.209 0.000 1.071 71 E CA 0.644 56.978 56.400 -0.110 0.000 0.880 71 E CB -0.392 29.209 29.700 -0.165 0.000 0.828 71 E HN 0.856 nan 8.360 nan 0.000 0.540 72 W N -0.088 121.199 121.300 -0.023 0.000 3.005 72 W HA 0.520 5.180 4.660 0.000 0.000 0.374 72 W C 1.990 178.559 176.519 0.084 0.000 1.076 72 W CA 0.099 57.459 57.345 0.024 0.000 1.794 72 W CB 0.623 30.047 29.460 -0.061 0.000 1.113 72 W HN 0.137 nan 8.180 nan 0.000 0.584 73 A N 0.858 123.798 122.820 0.200 0.000 1.972 73 A HA -0.237 4.083 4.320 0.000 0.000 0.219 73 A C 1.891 179.564 177.584 0.149 0.000 1.169 73 A CA 2.104 54.240 52.037 0.164 0.000 0.635 73 A CB -0.618 18.436 19.000 0.090 0.000 0.810 73 A HN 0.403 nan 8.150 nan 0.000 0.446 74 D N -0.692 119.777 120.400 0.114 0.000 2.312 74 D HA -0.056 4.584 4.640 0.000 0.000 0.211 74 D C 0.489 176.860 176.300 0.118 0.000 0.964 74 D CA 0.411 54.461 54.000 0.083 0.000 0.877 74 D CB -0.180 40.640 40.800 0.033 0.000 0.924 74 D HN 0.288 nan 8.370 nan 0.000 0.515 75 I N 2.204 122.905 120.570 0.218 0.000 2.331 75 I HA 0.138 4.308 4.170 0.000 0.000 0.292 75 I C -0.170 176.042 176.117 0.158 0.000 0.998 75 I CA -0.630 60.809 61.300 0.233 0.000 1.267 75 I CB 1.440 39.721 38.000 0.469 0.000 1.386 75 I HN -0.214 nan 8.210 nan 0.000 0.476 76 D N 8.544 128.962 120.400 0.029 0.000 2.295 76 D HA 0.289 4.929 4.640 0.000 0.000 0.248 76 D C -2.137 174.023 176.300 -0.232 0.000 1.154 76 D CA -1.090 52.869 54.000 -0.069 0.000 0.857 76 D CB 1.093 41.865 40.800 -0.047 0.000 1.117 76 D HN 0.193 nan 8.370 nan 0.000 0.468 77 P HA 0.035 nan 4.420 nan 0.000 0.269 77 P C -0.402 176.699 177.300 -0.332 0.000 1.215 77 P CA -0.370 62.318 63.100 -0.687 0.000 0.780 77 P CB 0.733 31.929 31.700 -0.840 0.000 0.898 78 V N 4.442 124.187 119.914 -0.281 0.000 2.313 78 V HA 0.277 4.397 4.120 0.000 0.000 0.278 78 V C -2.099 173.924 176.094 -0.118 0.000 1.017 78 V CA -1.914 60.287 62.300 -0.165 0.000 0.823 78 V CB 1.050 32.783 31.823 -0.151 0.000 1.010 78 V HN 0.539 nan 8.190 nan 0.000 0.443 79 P HA 0.114 nan 4.420 nan 0.000 0.272 79 P C -0.446 176.845 177.300 -0.015 0.000 1.223 79 P CA -0.273 62.806 63.100 -0.036 0.000 0.784 79 P CB 0.555 32.244 31.700 -0.019 0.000 0.923 80 Q N 1.763 121.572 119.800 0.015 0.000 2.332 80 Q HA 0.048 4.388 4.340 0.000 0.000 0.263 80 Q C -0.011 176.008 176.000 0.031 0.000 0.979 80 Q CA -0.168 55.654 55.803 0.031 0.000 0.885 80 Q CB 0.101 28.881 28.738 0.070 0.000 1.218 80 Q HN 0.212 nan 8.270 nan 0.000 0.405 81 N N 3.500 122.213 118.700 0.022 0.000 3.034 81 N HA 0.043 4.783 4.740 0.000 0.000 0.265 81 N C -0.937 174.588 175.510 0.025 0.000 1.166 81 N CA -0.038 53.022 53.050 0.017 0.000 1.081 81 N CB 0.458 38.949 38.487 0.006 0.000 1.378 81 N HN 0.536 nan 8.380 nan 0.000 0.520 82 D N 1.224 121.643 120.400 0.031 0.000 2.349 82 D HA 0.197 4.837 4.640 0.000 0.000 0.215 82 D C 0.914 177.224 176.300 0.018 0.000 1.016 82 D CA 0.746 54.764 54.000 0.030 0.000 0.870 82 D CB 0.056 40.879 40.800 0.038 0.000 0.917 82 D HN 0.675 nan 8.370 nan 0.000 0.524 83 G N 1.065 109.873 108.800 0.014 0.000 2.710 83 G HA2 -0.181 3.779 3.960 0.000 0.000 0.668 83 G HA3 -0.181 3.779 3.960 0.000 0.000 0.668 83 G C -1.636 173.268 174.900 0.007 0.000 1.320 83 G CA -0.265 44.840 45.100 0.009 0.000 0.860 83 G HN -0.018 nan 8.290 nan 0.000 0.538 84 P HA 0.091 nan 4.420 nan 0.000 0.217 84 P C 0.800 178.100 177.300 0.001 0.000 1.151 84 P CA 1.772 64.874 63.100 0.003 0.000 0.828 84 P CB 0.030 31.731 31.700 0.002 0.000 0.788 85 S N -0.345 115.355 115.700 0.000 0.000 2.389 85 S HA 0.524 4.994 4.470 0.000 0.000 0.201 85 S C -2.709 171.888 174.600 -0.005 0.000 1.422 85 S CA -1.333 56.866 58.200 -0.003 0.000 1.216 85 S CB 0.424 63.622 63.200 -0.004 0.000 1.130 85 S HN -0.079 nan 8.310 nan 0.000 0.465 86 P HA 0.362 nan 4.420 nan 0.000 0.269 86 P C -0.169 177.121 177.300 -0.015 0.000 1.215 86 P CA -0.521 62.574 63.100 -0.008 0.000 0.780 86 P CB 0.539 32.232 31.700 -0.011 0.000 0.898 87 V N -1.323 118.582 119.914 -0.015 0.000 3.046 87 V HA 0.509 4.629 4.120 0.000 0.000 0.316 87 V C 0.507 176.583 176.094 -0.030 0.000 1.104 87 V CA -0.893 61.394 62.300 -0.021 0.000 1.006 87 V CB 1.433 33.248 31.823 -0.015 0.000 1.058 87 V HN 0.642 nan 8.190 nan 0.000 0.440 88 V N -1.523 118.368 119.914 -0.039 0.000 5.257 88 V HA -0.246 3.874 4.120 0.000 0.000 0.265 88 V C 0.253 176.299 176.094 -0.080 0.000 0.646 88 V CA 1.695 63.963 62.300 -0.053 0.000 0.650 88 V CB -2.476 29.325 31.823 -0.038 0.000 0.424 88 V HN 1.517 nan 8.190 nan 0.000 0.862 89 Q N 0.779 120.522 119.800 -0.094 0.000 2.295 89 Q HA 0.629 4.970 4.340 0.000 0.000 0.259 89 Q C -0.012 175.843 176.000 -0.243 0.000 0.976 89 Q CA -0.733 54.988 55.803 -0.136 0.000 0.923 89 Q CB 1.002 29.681 28.738 -0.098 0.000 1.185 89 Q HN 0.848 nan 8.270 nan 0.000 0.410 90 I N 4.889 125.205 120.570 -0.424 0.000 2.371 90 I HA 0.114 4.284 4.170 0.000 0.000 0.290 90 I C -0.000 175.613 176.117 -0.839 0.000 1.028 90 I CA -0.638 60.280 61.300 -0.638 0.000 1.345 90 I CB 0.982 38.498 38.000 -0.808 0.000 1.407 90 I HN 0.586 nan 8.210 nan 0.000 0.501 91 I N 7.920 128.197 120.570 -0.490 0.000 2.270 91 I HA 0.088 4.258 4.170 0.000 0.000 0.300 91 I C 0.075 176.016 176.117 -0.293 0.000 1.186 91 I CA -0.241 60.860 61.300 -0.333 0.000 1.431 91 I CB -1.531 36.370 38.000 -0.166 0.000 1.485 91 I HN 0.397 nan 8.210 nan 0.000 0.650 92 Y N 2.911 123.144 120.300 -0.113 0.000 2.578 92 Y HA 0.043 4.593 4.550 0.000 0.000 0.339 92 Y C 1.692 177.576 175.900 -0.028 0.000 1.231 92 Y CA -0.169 57.844 58.100 -0.144 0.000 1.461 92 Y CB 0.395 38.819 38.460 -0.060 0.000 1.323 92 Y HN 0.595 nan 8.280 nan 0.000 0.590 93 S N 1.163 116.961 115.700 0.163 0.000 2.580 93 S HA -0.021 4.449 4.470 0.000 0.000 0.266 93 S C 0.988 175.716 174.600 0.214 0.000 1.354 93 S CA -0.644 57.650 58.200 0.156 0.000 1.008 93 S CB 0.905 64.189 63.200 0.141 0.000 0.898 93 S HN 0.795 nan 8.310 nan 0.000 0.555 94 E N 1.501 121.797 120.200 0.161 0.000 2.049 94 E HA -0.195 4.155 4.350 0.000 0.000 0.198 94 E C 1.989 178.702 176.600 0.188 0.000 1.007 94 E CA 1.552 58.048 56.400 0.160 0.000 0.809 94 E CB -0.273 29.502 29.700 0.124 0.000 0.749 94 E HN 0.695 nan 8.360 nan 0.000 0.450 95 K N -0.180 120.331 120.400 0.185 0.000 2.063 95 K HA -0.170 4.150 4.320 0.000 0.000 0.208 95 K C 2.070 178.787 176.600 0.195 0.000 1.048 95 K CA 1.316 57.717 56.287 0.189 0.000 0.928 95 K CB -0.312 32.252 32.500 0.106 0.000 0.713 95 K HN 0.067 nan 8.250 nan 0.000 0.442 96 F N 1.509 121.511 119.950 0.087 0.000 2.075 96 F HA -0.192 4.335 4.527 0.000 0.000 0.297 96 F C 2.616 178.450 175.800 0.056 0.000 1.113 96 F CA 1.388 59.441 58.000 0.089 0.000 1.218 96 F CB -0.001 39.051 39.000 0.088 0.000 0.984 96 F HN -0.123 nan 8.300 nan 0.000 0.472 97 R N 0.255 120.955 120.500 0.333 0.000 2.096 97 R HA -0.209 4.131 4.340 0.000 0.000 0.235 97 R C 1.968 178.329 176.300 0.103 0.000 1.127 97 R CA 2.067 58.262 56.100 0.159 0.000 0.968 97 R CB -0.681 29.732 30.300 0.188 0.000 0.861 97 R HN 0.454 nan 8.270 nan 0.000 0.440 98 D N -0.599 119.881 120.400 0.132 0.000 2.097 98 D HA -0.143 4.497 4.640 0.000 0.000 0.195 98 D C 1.839 178.178 176.300 0.065 0.000 0.989 98 D CA 1.465 55.553 54.000 0.147 0.000 0.827 98 D CB 0.095 41.003 40.800 0.180 0.000 0.966 98 D HN 0.048 nan 8.370 nan 0.000 0.456 99 V N -0.291 119.586 119.914 -0.062 0.000 2.332 99 V HA -0.254 3.866 4.120 0.000 0.000 0.248 99 V C 1.934 177.758 176.094 -0.450 0.000 1.055 99 V CA 1.686 63.761 62.300 -0.375 0.000 1.038 99 V CB -0.728 30.837 31.823 -0.431 0.000 0.651 99 V HN 0.354 nan 8.190 nan 0.000 0.450 100 Y N -0.020 120.098 120.300 -0.303 0.000 2.457 100 Y HA -0.108 4.442 4.550 0.000 0.000 0.292 100 Y C 2.358 178.178 175.900 -0.133 0.000 1.125 100 Y CA 1.192 59.147 58.100 -0.241 0.000 1.254 100 Y CB -0.143 38.105 38.460 -0.355 0.000 1.012 100 Y HN 0.315 nan 8.280 nan 0.000 0.555 101 D N -1.105 119.276 120.400 -0.032 0.000 2.144 101 D HA -0.183 4.457 4.640 0.000 0.000 0.200 101 D C 1.656 177.791 176.300 -0.275 0.000 0.978 101 D CA 1.483 55.407 54.000 -0.127 0.000 0.833 101 D CB -0.391 40.325 40.800 -0.140 0.000 0.961 101 D HN 0.346 nan 8.370 nan 0.000 0.470 102 Y N -0.546 119.586 120.300 -0.280 0.000 2.337 102 Y HA -0.062 4.488 4.550 0.000 0.000 0.293 102 Y C 2.074 177.756 175.900 -0.364 0.000 1.123 102 Y CA 0.395 58.261 58.100 -0.390 0.000 1.201 102 Y CB -0.335 37.680 38.460 -0.741 0.000 1.011 102 Y HN -0.081 nan 8.280 nan 0.000 0.545 103 F N 1.024 120.748 119.950 -0.378 0.000 2.102 103 F HA -0.201 4.327 4.527 0.000 0.000 0.298 103 F C 2.277 177.908 175.800 -0.283 0.000 1.105 103 F CA 1.549 59.322 58.000 -0.379 0.000 1.239 103 F CB -0.384 38.291 39.000 -0.542 0.000 0.991 103 F HN -0.181 nan 8.300 nan 0.000 0.474 104 R N 0.131 120.450 120.500 -0.301 0.000 2.117 104 R HA -0.191 4.149 4.340 0.000 0.000 0.243 104 R C 2.446 178.526 176.300 -0.367 0.000 1.143 104 R CA 1.322 57.219 56.100 -0.338 0.000 0.968 104 R CB -0.868 29.349 30.300 -0.139 0.000 0.863 104 R HN 0.437 nan 8.270 nan 0.000 0.444 105 A N 0.719 123.362 122.820 -0.295 0.000 1.877 105 A HA -0.139 4.181 4.320 0.000 0.000 0.216 105 A C 2.346 179.814 177.584 -0.194 0.000 1.186 105 A CA 1.823 53.733 52.037 -0.211 0.000 0.620 105 A CB -0.666 18.230 19.000 -0.173 0.000 0.822 105 A HN 0.257 nan 8.150 nan 0.000 0.443 106 V N -2.240 117.543 119.914 -0.217 0.000 2.548 106 V HA -0.121 3.999 4.120 0.000 0.000 0.249 106 V C 2.291 178.138 176.094 -0.412 0.000 1.055 106 V CA 1.720 63.931 62.300 -0.148 0.000 1.065 106 V CB -1.023 30.839 31.823 0.064 0.000 0.681 106 V HN 0.335 nan 8.190 nan 0.000 0.462 107 L N 0.623 121.334 121.223 -0.852 0.000 2.027 107 L HA -0.128 4.212 4.340 0.000 0.000 0.206 107 L C 2.700 179.299 176.870 -0.452 0.000 1.074 107 L CA 2.557 56.791 54.840 -1.010 0.000 0.745 107 L CB -0.919 40.406 42.059 -1.222 0.000 0.898 107 L HN 0.478 nan 8.230 nan 0.000 0.433 108 Q N -0.729 118.867 119.800 -0.340 0.000 2.096 108 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 108 Q C 2.279 178.214 176.000 -0.108 0.000 0.982 108 Q CA 1.864 57.557 55.803 -0.182 0.000 0.850 108 Q CB -0.051 28.594 28.738 -0.155 0.000 0.901 108 Q HN 0.448 nan 8.270 nan 0.000 0.422 109 R N 0.120 120.563 120.500 -0.096 0.000 2.275 109 R HA -0.052 4.288 4.340 0.000 0.000 0.199 109 R C 0.003 176.311 176.300 0.013 0.000 0.989 109 R CA 0.636 56.719 56.100 -0.029 0.000 1.016 109 R CB 0.238 30.534 30.300 -0.008 0.000 0.918 109 R HN 0.254 nan 8.270 nan 0.000 0.473 110 D N 1.731 122.144 120.400 0.021 0.000 2.689 110 D HA -0.209 4.431 4.640 0.000 0.000 0.237 110 D C -0.739 175.675 176.300 0.190 0.000 1.148 110 D CA 0.745 54.843 54.000 0.163 0.000 0.656 110 D CB -0.820 40.061 40.800 0.135 0.000 1.050 110 D HN 0.415 nan 8.370 nan 0.000 0.426 111 E N 0.907 121.224 120.200 0.195 0.000 2.166 111 E HA 0.071 4.421 4.350 0.000 0.000 0.279 111 E C -0.071 176.646 176.600 0.195 0.000 1.095 111 E CA -0.326 56.168 56.400 0.155 0.000 0.888 111 E CB 0.429 30.203 29.700 0.122 0.000 1.041 111 E HN 0.193 nan 8.360 nan 0.000 0.414 112 R N 3.689 124.235 120.500 0.078 0.000 2.565 112 R HA 0.181 4.521 4.340 0.000 0.000 0.286 112 R C -0.610 175.676 176.300 -0.024 0.000 1.256 112 R CA -0.314 55.782 56.100 -0.008 0.000 1.238 112 R CB 0.605 30.871 30.300 -0.058 0.000 1.153 112 R HN 0.461 nan 8.270 nan 0.000 0.553 113 S N -0.550 115.153 115.700 0.006 0.000 2.632 113 S HA 0.184 4.654 4.470 0.000 0.000 0.289 113 S C 0.774 175.374 174.600 0.001 0.000 1.115 113 S CA -0.965 57.220 58.200 -0.026 0.000 0.889 113 S CB 2.283 65.453 63.200 -0.050 0.000 1.116 113 S HN 0.375 nan 8.310 nan 0.000 0.486 114 E N 1.699 121.875 120.200 -0.041 0.000 2.097 114 E HA -0.227 4.123 4.350 0.000 0.000 0.196 114 E C 2.084 178.716 176.600 0.053 0.000 1.000 114 E CA 2.292 58.689 56.400 -0.005 0.000 0.804 114 E CB -0.288 29.366 29.700 -0.077 0.000 0.740 114 E HN 0.757 nan 8.360 nan 0.000 0.454 115 R N -0.065 120.412 120.500 -0.038 0.000 2.092 115 R HA 0.072 4.412 4.340 0.000 0.000 0.231 115 R C 2.352 178.836 176.300 0.306 0.000 1.119 115 R CA 1.349 57.452 56.100 0.004 0.000 0.970 115 R CB -0.686 29.358 30.300 -0.426 0.000 0.864 115 R HN 0.130 nan 8.270 nan 0.000 0.440 116 A N 1.189 124.173 122.820 0.272 0.000 1.933 116 A HA -0.155 4.165 4.320 0.000 0.000 0.218 116 A C 2.011 179.790 177.584 0.325 0.000 1.175 116 A CA 1.196 53.481 52.037 0.413 0.000 0.628 116 A CB -0.723 18.516 19.000 0.398 0.000 0.814 116 A HN 0.480 nan 8.150 nan 0.000 0.444 117 F N 0.857 120.851 119.950 0.072 0.000 2.102 117 F HA -0.146 4.381 4.527 0.000 0.000 0.298 117 F C 2.132 177.915 175.800 -0.028 0.000 1.105 117 F CA 2.106 60.097 58.000 -0.015 0.000 1.239 117 F CB -0.271 38.687 39.000 -0.070 0.000 0.991 117 F HN 0.126 nan 8.300 nan 0.000 0.474 118 K N -0.146 120.231 120.400 -0.039 0.000 2.097 118 K HA -0.189 4.131 4.320 0.000 0.000 0.206 118 K C 1.997 178.556 176.600 -0.068 0.000 1.049 118 K CA 1.530 57.739 56.287 -0.130 0.000 0.933 118 K CB -0.668 31.844 32.500 0.019 0.000 0.717 118 K HN 0.295 nan 8.250 nan 0.000 0.442 119 L N 1.608 122.879 121.223 0.080 0.000 2.083 119 L HA -0.184 4.156 4.340 0.000 0.000 0.209 119 L C 2.359 179.100 176.870 -0.215 0.000 1.083 119 L CA 2.230 57.043 54.840 -0.044 0.000 0.752 119 L CB -1.043 40.973 42.059 -0.071 0.000 0.899 119 L HN 0.307 nan 8.230 nan 0.000 0.433 120 T N -2.825 111.616 114.554 -0.188 0.000 2.833 120 T HA -0.267 4.083 4.350 0.000 0.000 0.269 120 T C 2.087 176.493 174.700 -0.490 0.000 1.054 120 T CA 1.335 63.237 62.100 -0.329 0.000 1.135 120 T CB -0.621 68.121 68.868 -0.209 0.000 0.869 120 T HN 0.481 nan 8.240 nan 0.000 0.466 121 R N 1.215 121.421 120.500 -0.490 0.000 2.081 121 R HA -0.138 4.202 4.340 0.000 0.000 0.235 121 R C 1.732 177.865 176.300 -0.278 0.000 1.131 121 R CA 1.976 57.807 56.100 -0.448 0.000 0.960 121 R CB -0.425 29.593 30.300 -0.469 0.000 0.856 121 R HN 0.384 nan 8.270 nan 0.000 0.436 122 D N 0.241 120.505 120.400 -0.228 0.000 2.123 122 D HA -0.080 4.560 4.640 0.000 0.000 0.200 122 D C 1.737 177.842 176.300 -0.325 0.000 0.976 122 D CA 1.398 55.292 54.000 -0.177 0.000 0.831 122 D CB -0.218 40.569 40.800 -0.021 0.000 0.974 122 D HN 0.371 nan 8.370 nan 0.000 0.469 123 A N 0.694 123.201 122.820 -0.522 0.000 1.933 123 A HA -0.116 4.204 4.320 0.000 0.000 0.218 123 A C 2.344 179.655 177.584 -0.455 0.000 1.175 123 A CA 0.788 52.362 52.037 -0.772 0.000 0.628 123 A CB -0.656 17.600 19.000 -1.240 0.000 0.814 123 A HN 0.171 nan 8.150 nan 0.000 0.444 124 I N -0.760 119.530 120.570 -0.468 0.000 2.252 124 I HA -0.237 3.933 4.170 0.000 0.000 0.245 124 I C 2.516 178.547 176.117 -0.143 0.000 1.102 124 I CA 1.771 62.835 61.300 -0.394 0.000 1.385 124 I CB -0.179 37.418 38.000 -0.673 0.000 1.064 124 I HN 0.502 nan 8.210 nan 0.000 0.414 125 E N 1.282 121.406 120.200 -0.128 0.000 2.110 125 E HA -0.209 4.141 4.350 0.000 0.000 0.193 125 E C 2.165 178.761 176.600 -0.007 0.000 0.988 125 E CA 1.322 57.697 56.400 -0.042 0.000 0.804 125 E CB -0.160 29.509 29.700 -0.052 0.000 0.745 125 E HN 0.418 nan 8.360 nan 0.000 0.458 126 L N -0.168 121.033 121.223 -0.037 0.000 2.093 126 L HA -0.050 4.290 4.340 0.000 0.000 0.208 126 L C 0.822 177.819 176.870 0.212 0.000 1.085 126 L CA 0.797 55.677 54.840 0.068 0.000 0.755 126 L CB -0.088 41.915 42.059 -0.094 0.000 0.904 126 L HN 0.143 nan 8.230 nan 0.000 0.435 127 N N -0.852 117.937 118.700 0.148 0.000 2.701 127 N HA 0.243 4.983 4.740 0.000 0.000 0.258 127 N C 0.153 175.755 175.510 0.154 0.000 1.262 127 N CA 0.173 53.339 53.050 0.193 0.000 0.780 127 N CB 1.308 39.931 38.487 0.226 0.000 1.380 127 N HN 0.017 nan 8.380 nan 0.000 0.548 128 A N 1.937 124.871 122.820 0.190 0.000 2.172 128 A HA 0.166 4.486 4.320 0.000 0.000 0.216 128 A C 1.736 179.582 177.584 0.438 0.000 1.154 128 A CA 1.372 53.605 52.037 0.326 0.000 0.701 128 A CB -0.228 18.945 19.000 0.287 0.000 0.789 128 A HN 0.632 nan 8.150 nan 0.000 0.465 129 A N -0.290 122.706 122.820 0.294 0.000 2.238 129 A HA 0.056 4.376 4.320 0.000 0.000 0.208 129 A C 1.035 178.808 177.584 0.316 0.000 1.177 129 A CA -0.017 52.198 52.037 0.296 0.000 0.804 129 A CB -0.388 18.748 19.000 0.228 0.000 0.823 129 A HN 0.396 nan 8.150 nan 0.000 0.482 130 N N 0.945 119.788 118.700 0.239 0.000 2.421 130 N HA 0.069 4.809 4.740 0.000 0.000 0.260 130 N C 0.622 176.225 175.510 0.155 0.000 1.173 130 N CA -0.142 52.946 53.050 0.063 0.000 0.960 130 N CB 0.106 38.568 38.487 -0.041 0.000 1.273 130 N HN 0.550 nan 8.380 nan 0.000 0.497 131 Y N 1.601 122.072 120.300 0.284 0.000 2.373 131 Y HA 0.029 4.579 4.550 0.000 0.000 0.293 131 Y C 1.850 177.952 175.900 0.337 0.000 1.129 131 Y CA 0.503 58.809 58.100 0.344 0.000 1.226 131 Y CB -0.743 37.837 38.460 0.199 0.000 1.000 131 Y HN 0.186 nan 8.280 nan 0.000 0.549 132 T N 0.654 115.049 114.554 -0.264 0.000 2.746 132 T HA -0.165 4.185 4.350 0.000 0.000 0.267 132 T C 2.033 176.884 174.700 0.252 0.000 1.039 132 T CA 1.854 63.984 62.100 0.050 0.000 1.142 132 T CB -0.662 68.176 68.868 -0.050 0.000 0.866 132 T HN 0.293 nan 8.240 nan 0.000 0.444 133 V N -0.277 119.628 119.914 -0.015 0.000 2.343 133 V HA -0.163 3.957 4.120 0.000 0.000 0.247 133 V C 2.092 178.195 176.094 0.014 0.000 1.051 133 V CA 1.387 63.552 62.300 -0.225 0.000 1.036 133 V CB -0.777 30.609 31.823 -0.729 0.000 0.654 133 V HN 0.592 nan 8.190 nan 0.000 0.451 134 W N -0.535 120.828 121.300 0.105 0.000 2.342 134 W HA -0.184 4.476 4.660 0.000 0.000 0.297 134 W C 2.635 179.316 176.519 0.270 0.000 1.213 134 W CA 1.775 59.205 57.345 0.141 0.000 1.251 134 W CB -0.484 29.069 29.460 0.156 0.000 1.136 134 W HN 0.329 nan 8.180 nan 0.000 0.526 135 H N -1.054 118.304 119.070 0.480 0.000 2.321 135 H HA -0.223 4.333 4.556 0.000 0.000 0.300 135 H C 2.054 177.630 175.328 0.413 0.000 1.087 135 H CA 1.971 58.275 56.048 0.427 0.000 1.319 135 H CB -0.691 29.305 29.762 0.390 0.000 1.379 135 H HN 0.157 nan 8.280 nan 0.000 0.501 136 F N 1.955 122.104 119.950 0.332 0.000 2.186 136 F HA -0.088 4.439 4.527 0.000 0.000 0.299 136 F C 2.989 178.905 175.800 0.194 0.000 1.090 136 F CA 1.468 59.621 58.000 0.255 0.000 1.307 136 F CB -0.404 38.817 39.000 0.369 0.000 1.019 136 F HN 0.054 nan 8.300 nan 0.000 0.489 137 R N 0.167 120.804 120.500 0.227 0.000 2.096 137 R HA -0.140 4.201 4.340 0.000 0.000 0.235 137 R C 2.413 178.852 176.300 0.232 0.000 1.127 137 R CA 1.473 57.667 56.100 0.157 0.000 0.968 137 R CB -0.193 30.132 30.300 0.041 0.000 0.861 137 R HN 0.224 nan 8.270 nan 0.000 0.440 138 R N -0.228 120.440 120.500 0.281 0.000 2.092 138 R HA -0.063 4.277 4.340 0.000 0.000 0.231 138 R C 2.276 178.678 176.300 0.169 0.000 1.119 138 R CA 1.372 57.675 56.100 0.337 0.000 0.970 138 R CB -0.238 30.269 30.300 0.345 0.000 0.864 138 R HN 0.102 nan 8.270 nan 0.000 0.440 139 V N 1.768 121.660 119.914 -0.037 0.000 2.282 139 V HA -0.271 3.849 4.120 0.000 0.000 0.249 139 V C 2.315 178.310 176.094 -0.166 0.000 1.057 139 V CA 1.783 64.006 62.300 -0.128 0.000 1.032 139 V CB -0.448 31.258 31.823 -0.196 0.000 0.645 139 V HN 0.305 nan 8.190 nan 0.000 0.447 140 L N -1.043 120.044 121.223 -0.226 0.000 2.093 140 L HA -0.145 4.196 4.340 0.000 0.000 0.208 140 L C 2.422 179.169 176.870 -0.206 0.000 1.085 140 L CA 1.236 55.941 54.840 -0.225 0.000 0.755 140 L CB -0.529 41.439 42.059 -0.151 0.000 0.904 140 L HN 0.300 nan 8.230 nan 0.000 0.435 141 L N -0.625 120.553 121.223 -0.074 0.000 2.012 141 L HA -0.228 4.112 4.340 0.000 0.000 0.210 141 L C 2.994 179.770 176.870 -0.156 0.000 1.073 141 L CA 1.225 56.012 54.840 -0.088 0.000 0.748 141 L CB -0.485 41.713 42.059 0.231 0.000 0.891 141 L HN 0.275 nan 8.230 nan 0.000 0.431 142 R N -0.773 119.630 120.500 -0.163 0.000 2.055 142 R HA -0.066 4.274 4.340 0.000 0.000 0.226 142 R C 2.524 178.701 176.300 -0.204 0.000 1.135 142 R CA 1.537 57.480 56.100 -0.262 0.000 0.959 142 R CB -1.112 29.000 30.300 -0.313 0.000 0.854 142 R HN 0.300 nan 8.270 nan 0.000 0.431 143 S N 0.972 116.568 115.700 -0.173 0.000 2.382 143 S HA -0.049 4.421 4.470 0.000 0.000 0.228 143 S C 1.885 176.389 174.600 -0.159 0.000 1.027 143 S CA 0.906 59.016 58.200 -0.149 0.000 0.991 143 S CB -0.081 63.039 63.200 -0.133 0.000 0.823 143 S HN 0.265 nan 8.310 nan 0.000 0.469 144 L N 0.863 121.965 121.223 -0.202 0.000 2.591 144 L HA 0.227 4.567 4.340 0.000 0.000 0.228 144 L C 0.456 177.203 176.870 -0.205 0.000 1.133 144 L CA 0.016 54.728 54.840 -0.213 0.000 0.880 144 L CB -0.322 41.559 42.059 -0.298 0.000 1.033 144 L HN 0.268 nan 8.230 nan 0.000 0.450 145 Q N 0.775 120.457 119.800 -0.197 0.000 2.452 145 Q HA -0.155 4.185 4.340 0.000 0.000 0.318 145 Q C -0.418 175.478 176.000 -0.173 0.000 1.386 145 Q CA 0.837 56.538 55.803 -0.171 0.000 0.872 145 Q CB -1.213 27.444 28.738 -0.134 0.000 1.151 145 Q HN 0.378 nan 8.270 nan 0.000 0.417 146 K N 1.224 121.491 120.400 -0.222 0.000 2.295 146 K HA 0.117 4.437 4.320 0.000 0.000 0.270 146 K C 0.381 176.923 176.600 -0.096 0.000 1.011 146 K CA -0.411 55.746 56.287 -0.217 0.000 0.953 146 K CB 0.570 32.837 32.500 -0.387 0.000 0.956 146 K HN 0.148 nan 8.250 nan 0.000 0.477 147 D N 2.909 123.276 120.400 -0.056 0.000 2.412 147 D HA -0.054 4.586 4.640 0.000 0.000 0.257 147 D C 0.833 177.158 176.300 0.041 0.000 1.217 147 D CA 0.142 54.138 54.000 -0.006 0.000 0.897 147 D CB 0.619 41.421 40.800 0.003 0.000 1.132 147 D HN 0.358 nan 8.370 nan 0.000 0.493 148 L N 3.106 124.365 121.223 0.060 0.000 2.395 148 L HA -0.105 4.235 4.340 0.000 0.000 0.218 148 L C 2.370 179.294 176.870 0.090 0.000 1.130 148 L CA 0.324 55.231 54.840 0.111 0.000 0.826 148 L CB -0.144 42.011 42.059 0.159 0.000 0.941 148 L HN 0.395 nan 8.230 nan 0.000 0.451 149 Q N 0.057 119.894 119.800 0.061 0.000 2.187 149 Q HA -0.194 4.146 4.340 0.000 0.000 0.199 149 Q C 1.956 177.989 176.000 0.055 0.000 0.957 149 Q CA 1.113 56.942 55.803 0.043 0.000 0.857 149 Q CB 0.112 28.866 28.738 0.027 0.000 0.929 149 Q HN 0.563 nan 8.270 nan 0.000 0.453 150 E N 0.970 121.212 120.200 0.071 0.000 2.085 150 E HA -0.247 4.103 4.350 0.000 0.000 0.194 150 E C 1.737 178.427 176.600 0.150 0.000 0.994 150 E CA 1.422 57.879 56.400 0.095 0.000 0.801 150 E CB 0.111 29.865 29.700 0.091 0.000 0.743 150 E HN 0.162 nan 8.360 nan 0.000 0.453 151 E N -0.015 120.292 120.200 0.178 0.000 2.106 151 E HA -0.170 4.180 4.350 0.000 0.000 0.192 151 E C 1.985 178.718 176.600 0.222 0.000 0.984 151 E CA 1.315 57.879 56.400 0.272 0.000 0.806 151 E CB -0.078 29.805 29.700 0.305 0.000 0.750 151 E HN 0.275 nan 8.360 nan 0.000 0.458 152 M N 0.622 120.280 119.600 0.096 0.000 2.149 152 M HA -0.147 4.333 4.480 0.000 0.000 0.261 152 M C 1.654 177.923 176.300 -0.050 0.000 1.064 152 M CA 1.240 56.531 55.300 -0.015 0.000 1.102 152 M CB -1.032 31.538 32.600 -0.050 0.000 1.369 152 M HN 0.157 nan 8.290 nan 0.000 0.408 153 N N -0.098 118.611 118.700 0.016 0.000 2.120 153 N HA -0.197 4.543 4.740 0.000 0.000 0.188 153 N C 1.613 177.137 175.510 0.025 0.000 1.024 153 N CA 1.223 54.277 53.050 0.008 0.000 0.852 153 N CB -0.785 37.731 38.487 0.049 0.000 1.003 153 N HN 0.433 nan 8.380 nan 0.000 0.424 154 Y N 1.078 121.376 120.300 -0.004 0.000 2.145 154 Y HA -0.131 4.419 4.550 0.000 0.000 0.286 154 Y C 2.244 178.131 175.900 -0.021 0.000 1.145 154 Y CA 1.165 59.267 58.100 0.003 0.000 1.148 154 Y CB -0.555 37.928 38.460 0.039 0.000 0.981 154 Y HN -0.026 nan 8.280 nan 0.000 0.507 155 I N 0.483 120.907 120.570 -0.245 0.000 2.394 155 I HA -0.179 3.991 4.170 0.000 0.000 0.251 155 I C 2.293 178.140 176.117 -0.450 0.000 1.136 155 I CA 1.349 62.420 61.300 -0.381 0.000 1.425 155 I CB -0.699 37.222 38.000 -0.132 0.000 1.079 155 I HN 0.493 nan 8.210 nan 0.000 0.425 156 I N 0.117 120.432 120.570 -0.425 0.000 2.315 156 I HA -0.130 4.040 4.170 0.000 0.000 0.248 156 I C 2.322 178.331 176.117 -0.179 0.000 1.117 156 I CA 1.853 62.871 61.300 -0.471 0.000 1.404 156 I CB -0.763 36.925 38.000 -0.520 0.000 1.071 156 I HN 0.076 nan 8.210 nan 0.000 0.419 157 A N 0.944 123.652 122.820 -0.187 0.000 1.898 157 A HA -0.138 4.182 4.320 0.000 0.000 0.216 157 A C 2.351 179.831 177.584 -0.173 0.000 1.181 157 A CA 2.001 53.961 52.037 -0.129 0.000 0.620 157 A CB -1.102 17.843 19.000 -0.092 0.000 0.819 157 A HN 0.607 nan 8.150 nan 0.000 0.442 158 I N -0.329 120.046 120.570 -0.325 0.000 2.315 158 I HA -0.162 4.008 4.170 0.000 0.000 0.248 158 I C 2.045 178.046 176.117 -0.193 0.000 1.117 158 I CA 1.184 62.323 61.300 -0.268 0.000 1.404 158 I CB -0.110 37.665 38.000 -0.375 0.000 1.071 158 I HN 0.360 nan 8.210 nan 0.000 0.419 159 I N 0.426 120.844 120.570 -0.253 0.000 2.252 159 I HA -0.225 3.945 4.170 0.000 0.000 0.245 159 I C 2.341 178.402 176.117 -0.094 0.000 1.102 159 I CA 1.000 62.141 61.300 -0.265 0.000 1.385 159 I CB -0.596 37.138 38.000 -0.444 0.000 1.064 159 I HN 0.224 nan 8.210 nan 0.000 0.414 160 E N 1.135 121.321 120.200 -0.023 0.000 2.097 160 E HA -0.285 4.065 4.350 0.000 0.000 0.196 160 E C 1.960 178.555 176.600 -0.009 0.000 1.000 160 E CA 2.006 58.405 56.400 -0.000 0.000 0.804 160 E CB -0.274 29.438 29.700 0.021 0.000 0.740 160 E HN 0.730 nan 8.360 nan 0.000 0.454 161 E N 0.287 120.474 120.200 -0.023 0.000 2.170 161 E HA -0.091 4.259 4.350 0.000 0.000 0.191 161 E C 0.701 177.306 176.600 0.009 0.000 0.981 161 E CA 0.522 56.918 56.400 -0.006 0.000 0.830 161 E CB 0.020 29.714 29.700 -0.010 0.000 0.775 161 E HN 0.098 nan 8.360 nan 0.000 0.470 162 Q N 0.981 120.780 119.800 -0.001 0.000 2.831 162 Q HA 0.184 4.524 4.340 0.000 0.000 0.366 162 Q C -2.097 173.930 176.000 0.045 0.000 0.899 162 Q CA -1.512 54.309 55.803 0.030 0.000 0.987 162 Q CB 1.611 30.372 28.738 0.037 0.000 1.382 162 Q HN 0.240 nan 8.270 nan 0.000 0.403 163 P HA -0.060 nan 4.420 nan 0.000 0.241 163 P C 0.335 177.880 177.300 0.408 0.000 1.191 163 P CA 0.682 63.915 63.100 0.221 0.000 0.771 163 P CB 0.357 32.174 31.700 0.195 0.000 0.929 164 K N -0.533 120.026 120.400 0.264 0.000 2.372 164 K HA 0.095 4.415 4.320 0.000 0.000 0.200 164 K C 0.899 177.637 176.600 0.231 0.000 1.022 164 K CA -0.271 56.195 56.287 0.298 0.000 1.125 164 K CB 0.109 32.713 32.500 0.173 0.000 0.855 164 K HN 0.064 nan 8.250 nan 0.000 0.524 165 N N 0.193 118.971 118.700 0.130 0.000 2.518 165 N HA 0.009 4.749 4.740 0.000 0.000 0.283 165 N C 0.307 175.711 175.510 -0.177 0.000 1.119 165 N CA 0.082 53.159 53.050 0.045 0.000 0.983 165 N CB 0.662 39.192 38.487 0.073 0.000 1.139 165 N HN -0.016 nan 8.380 nan 0.000 0.465 166 Y N 2.053 122.234 120.300 -0.198 0.000 2.200 166 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 166 Y C 2.311 178.100 175.900 -0.186 0.000 1.137 166 Y CA 1.264 59.194 58.100 -0.284 0.000 1.163 166 Y CB 0.075 38.476 38.460 -0.098 0.000 0.988 166 Y HN 0.581 nan 8.280 nan 0.000 0.518 167 Q N -0.163 119.609 119.800 -0.046 0.000 2.135 167 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 167 Q C 2.510 178.090 176.000 -0.701 0.000 0.981 167 Q CA 1.994 57.574 55.803 -0.372 0.000 0.856 167 Q CB -0.686 27.704 28.738 -0.580 0.000 0.902 167 Q HN 0.549 nan 8.270 nan 0.000 0.425 168 V N -3.291 116.274 119.914 -0.583 0.000 2.427 168 V HA -0.181 3.939 4.120 0.000 0.000 0.248 168 V C 1.580 177.343 176.094 -0.552 0.000 1.051 168 V CA 1.513 63.411 62.300 -0.669 0.000 1.048 168 V CB -1.019 30.515 31.823 -0.482 0.000 0.666 168 V HN 0.352 nan 8.190 nan 0.000 0.456 169 W N 0.111 121.210 121.300 -0.334 0.000 2.443 169 W HA 0.056 4.716 4.660 0.000 0.000 0.296 169 W C 2.694 179.049 176.519 -0.274 0.000 1.202 169 W CA 1.317 58.479 57.345 -0.305 0.000 1.312 169 W CB -0.611 28.700 29.460 -0.249 0.000 1.120 169 W HN 0.391 nan 8.180 nan 0.000 0.536 170 H N -1.041 117.981 119.070 -0.081 0.000 2.352 170 H HA -0.263 4.294 4.556 0.000 0.000 0.299 170 H C 2.067 177.258 175.328 -0.228 0.000 1.097 170 H CA 2.552 58.511 56.048 -0.149 0.000 1.311 170 H CB -0.635 29.055 29.762 -0.119 0.000 1.377 170 H HN 0.173 nan 8.280 nan 0.000 0.504 171 H N 0.142 118.903 119.070 -0.517 0.000 2.319 171 H HA -0.103 4.453 4.556 0.000 0.000 0.299 171 H C 2.657 177.713 175.328 -0.452 0.000 1.092 171 H CA 2.152 57.883 56.048 -0.528 0.000 1.302 171 H CB -0.119 29.302 29.762 -0.568 0.000 1.373 171 H HN 0.289 nan 8.280 nan 0.000 0.497 172 R N 0.209 120.489 120.500 -0.367 0.000 2.081 172 R HA -0.131 4.209 4.340 0.000 0.000 0.235 172 R C 2.551 178.673 176.300 -0.297 0.000 1.131 172 R CA 1.407 57.291 56.100 -0.361 0.000 0.960 172 R CB -0.159 29.873 30.300 -0.447 0.000 0.856 172 R HN 0.270 nan 8.270 nan 0.000 0.436 173 R N 0.276 120.592 120.500 -0.307 0.000 2.083 173 R HA -0.135 4.205 4.340 0.000 0.000 0.237 173 R C 2.095 178.141 176.300 -0.423 0.000 1.137 173 R CA 1.940 57.824 56.100 -0.360 0.000 0.951 173 R CB -0.377 29.562 30.300 -0.603 0.000 0.851 173 R HN 0.170 nan 8.270 nan 0.000 0.434 174 V N 1.684 121.212 119.914 -0.644 0.000 2.287 174 V HA -0.286 3.834 4.120 0.000 0.000 0.248 174 V C 2.493 178.065 176.094 -0.869 0.000 1.053 174 V CA 1.810 63.613 62.300 -0.828 0.000 1.027 174 V CB -0.439 30.729 31.823 -1.093 0.000 0.646 174 V HN 0.345 nan 8.190 nan 0.000 0.447 175 L N -0.580 120.227 121.223 -0.694 0.000 2.012 175 L HA -0.174 4.166 4.340 0.000 0.000 0.210 175 L C 2.489 179.309 176.870 -0.082 0.000 1.073 175 L CA 1.311 55.930 54.840 -0.369 0.000 0.748 175 L CB -0.704 41.191 42.059 -0.274 0.000 0.891 175 L HN 0.209 nan 8.230 nan 0.000 0.431 176 V N -0.109 119.794 119.914 -0.019 0.000 2.343 176 V HA -0.276 3.844 4.120 0.000 0.000 0.247 176 V C 2.366 178.638 176.094 0.296 0.000 1.051 176 V CA 1.832 64.231 62.300 0.166 0.000 1.036 176 V CB -0.507 31.512 31.823 0.328 0.000 0.654 176 V HN 0.459 nan 8.190 nan 0.000 0.451 177 E N -0.901 119.473 120.200 0.291 0.000 2.058 177 E HA -0.251 4.099 4.350 0.000 0.000 0.194 177 E C 2.117 178.921 176.600 0.340 0.000 0.997 177 E CA 1.781 58.381 56.400 0.334 0.000 0.801 177 E CB -0.226 29.607 29.700 0.221 0.000 0.746 177 E HN 0.639 nan 8.360 nan 0.000 0.450 178 W N 0.696 122.053 121.300 0.096 0.000 2.338 178 W HA -0.099 4.561 4.660 0.000 0.000 0.304 178 W C 2.007 178.561 176.519 0.059 0.000 1.212 178 W CA 0.769 58.147 57.345 0.054 0.000 1.264 178 W CB -0.841 28.624 29.460 0.009 0.000 1.142 178 W HN 0.116 nan 8.180 nan 0.000 0.512 179 L N 0.016 121.420 121.223 0.302 0.000 2.418 179 L HA -0.013 4.327 4.340 0.000 0.000 0.218 179 L C 1.177 178.147 176.870 0.167 0.000 1.125 179 L CA 0.590 55.541 54.840 0.185 0.000 0.835 179 L CB -0.599 41.535 42.059 0.125 0.000 0.953 179 L HN -0.091 nan 8.230 nan 0.000 0.454 180 K N 0.672 121.215 120.400 0.237 0.000 3.035 180 K HA -0.236 4.084 4.320 0.000 0.000 0.262 180 K C -0.334 176.373 176.600 0.178 0.000 1.024 180 K CA 0.745 57.206 56.287 0.291 0.000 0.748 180 K CB -1.365 31.270 32.500 0.225 0.000 1.247 180 K HN 0.232 nan 8.250 nan 0.000 0.482 181 D N -0.140 120.280 120.400 0.034 0.000 2.473 181 D HA 0.195 4.835 4.640 0.000 0.000 0.253 181 D C -2.080 174.033 176.300 -0.311 0.000 1.233 181 D CA -2.106 51.824 54.000 -0.116 0.000 0.908 181 D CB 1.396 42.173 40.800 -0.039 0.000 1.170 181 D HN -0.112 nan 8.370 nan 0.000 0.558 182 P HA 0.079 nan 4.420 nan 0.000 0.268 182 P C 0.815 177.918 177.300 -0.329 0.000 1.329 182 P CA -0.009 62.685 63.100 -0.678 0.000 0.899 182 P CB 0.300 31.191 31.700 -1.348 0.000 1.378 183 S N -0.255 115.313 115.700 -0.220 0.000 2.474 183 S HA -0.118 4.352 4.470 0.000 0.000 0.235 183 S C 1.707 176.256 174.600 -0.085 0.000 0.997 183 S CA 0.735 58.854 58.200 -0.134 0.000 0.949 183 S CB -0.752 62.393 63.200 -0.093 0.000 0.766 183 S HN 0.213 nan 8.310 nan 0.000 0.517 184 Q N -0.125 119.634 119.800 -0.069 0.000 2.356 184 Q HA 0.171 4.511 4.340 0.000 0.000 0.205 184 Q C 1.521 177.543 176.000 0.038 0.000 0.901 184 Q CA 0.153 55.945 55.803 -0.019 0.000 0.938 184 Q CB 0.153 28.873 28.738 -0.030 0.000 1.081 184 Q HN 0.491 nan 8.270 nan 0.000 0.517 185 E N 1.160 121.371 120.200 0.017 0.000 2.028 185 E HA -0.112 4.238 4.350 0.000 0.000 0.191 185 E C 2.003 178.671 176.600 0.114 0.000 0.988 185 E CA 0.910 57.385 56.400 0.126 0.000 0.799 185 E CB -0.101 29.644 29.700 0.076 0.000 0.755 185 E HN 0.355 nan 8.360 nan 0.000 0.447 186 L N 0.748 121.957 121.223 -0.023 0.000 2.093 186 L HA -0.134 4.206 4.340 0.000 0.000 0.208 186 L C 2.614 179.405 176.870 -0.130 0.000 1.085 186 L CA 1.169 55.939 54.840 -0.116 0.000 0.755 186 L CB -0.323 41.634 42.059 -0.170 0.000 0.904 186 L HN 0.165 nan 8.230 nan 0.000 0.435 187 E N 0.138 120.305 120.200 -0.054 0.000 2.107 187 E HA -0.240 4.110 4.350 0.000 0.000 0.191 187 E C 2.147 178.754 176.600 0.011 0.000 0.982 187 E CA 0.893 57.271 56.400 -0.038 0.000 0.809 187 E CB -0.033 29.664 29.700 -0.006 0.000 0.756 187 E HN 0.363 nan 8.360 nan 0.000 0.459 188 F N 1.496 121.419 119.950 -0.045 0.000 2.075 188 F HA -0.148 4.379 4.527 0.000 0.000 0.297 188 F C 1.892 177.692 175.800 -0.000 0.000 1.113 188 F CA 1.517 59.504 58.000 -0.023 0.000 1.218 188 F CB -0.306 38.685 39.000 -0.014 0.000 0.984 188 F HN -0.020 nan 8.300 nan 0.000 0.472 189 I N 0.633 121.098 120.570 -0.176 0.000 2.208 189 I HA -0.323 3.847 4.170 0.000 0.000 0.245 189 I C 2.700 178.622 176.117 -0.325 0.000 1.097 189 I CA 1.280 62.423 61.300 -0.262 0.000 1.363 189 I CB -1.038 36.914 38.000 -0.079 0.000 1.051 189 I HN 0.282 nan 8.210 nan 0.000 0.413 190 A N 0.273 122.935 122.820 -0.265 0.000 1.972 190 A HA -0.305 4.015 4.320 0.000 0.000 0.219 190 A C 1.967 179.473 177.584 -0.130 0.000 1.169 190 A CA 2.357 54.290 52.037 -0.173 0.000 0.635 190 A CB -0.701 18.201 19.000 -0.163 0.000 0.810 190 A HN 0.498 nan 8.150 nan 0.000 0.446 191 D N -0.542 119.744 120.400 -0.191 0.000 2.123 191 D HA -0.112 4.528 4.640 0.000 0.000 0.200 191 D C 1.755 177.936 176.300 -0.199 0.000 0.976 191 D CA 1.054 54.957 54.000 -0.162 0.000 0.831 191 D CB -0.068 40.644 40.800 -0.147 0.000 0.974 191 D HN 0.272 nan 8.370 nan 0.000 0.469 192 I N 0.682 121.052 120.570 -0.334 0.000 2.226 192 I HA -0.208 3.962 4.170 0.000 0.000 0.245 192 I C 2.315 178.340 176.117 -0.154 0.000 1.100 192 I CA 1.000 62.156 61.300 -0.240 0.000 1.374 192 I CB -1.058 36.798 38.000 -0.239 0.000 1.057 192 I HN 0.254 nan 8.210 nan 0.000 0.413 193 L N 0.243 121.348 121.223 -0.196 0.000 2.291 193 L HA -0.141 4.199 4.340 0.000 0.000 0.214 193 L C 2.258 179.092 176.870 -0.061 0.000 1.120 193 L CA 0.782 55.522 54.840 -0.166 0.000 0.799 193 L CB -0.656 41.243 42.059 -0.266 0.000 0.925 193 L HN 0.395 nan 8.230 nan 0.000 0.446 194 N N 0.110 118.780 118.700 -0.051 0.000 2.381 194 N HA -0.186 4.555 4.740 0.000 0.000 0.182 194 N C 1.612 177.113 175.510 -0.015 0.000 1.025 194 N CA 0.944 53.983 53.050 -0.019 0.000 0.888 194 N CB 0.258 38.736 38.487 -0.016 0.000 0.965 194 N HN 0.547 nan 8.380 nan 0.000 0.438 195 Q N -0.876 118.909 119.800 -0.025 0.000 2.349 195 Q HA 0.045 4.385 4.340 0.000 0.000 0.209 195 Q C -0.444 175.560 176.000 0.006 0.000 0.920 195 Q CA 0.476 56.274 55.803 -0.009 0.000 0.901 195 Q CB 0.635 29.366 28.738 -0.013 0.000 1.021 195 Q HN 0.105 nan 8.270 nan 0.000 0.519 196 D N -0.758 119.643 120.400 0.002 0.000 2.375 196 D HA 0.284 4.924 4.640 0.000 0.000 0.241 196 D C -0.502 175.820 176.300 0.036 0.000 1.361 196 D CA -0.302 53.715 54.000 0.028 0.000 0.995 196 D CB 1.238 42.060 40.800 0.037 0.000 1.312 196 D HN 0.054 nan 8.370 nan 0.000 0.576 197 A N 3.623 126.489 122.820 0.077 0.000 2.235 197 A HA 0.010 4.330 4.320 0.000 0.000 0.208 197 A C 1.327 179.116 177.584 0.342 0.000 1.172 197 A CA 0.666 52.792 52.037 0.147 0.000 0.786 197 A CB 0.041 19.122 19.000 0.135 0.000 0.804 197 A HN 0.466 nan 8.150 nan 0.000 0.479 198 K N 0.053 120.607 120.400 0.257 0.000 2.413 198 K HA 0.088 4.409 4.320 0.000 0.000 0.204 198 K C 0.099 176.866 176.600 0.278 0.000 1.041 198 K CA -0.421 56.056 56.287 0.317 0.000 1.082 198 K CB 0.246 32.849 32.500 0.171 0.000 0.871 198 K HN 0.296 nan 8.250 nan 0.000 0.535 199 N N 1.461 120.252 118.700 0.151 0.000 2.417 199 N HA -0.131 4.609 4.740 0.000 0.000 0.272 199 N C 0.455 175.985 175.510 0.033 0.000 1.304 199 N CA 0.484 53.560 53.050 0.044 0.000 0.906 199 N CB 0.268 38.736 38.487 -0.031 0.000 1.135 199 N HN 0.194 nan 8.380 nan 0.000 0.483 200 Y N 4.867 125.074 120.300 -0.155 0.000 2.181 200 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 200 Y C 2.042 177.728 175.900 -0.356 0.000 1.146 200 Y CA 1.646 59.624 58.100 -0.204 0.000 1.164 200 Y CB 0.049 38.308 38.460 -0.335 0.000 0.982 200 Y HN 0.697 nan 8.280 nan 0.000 0.515 201 H N -0.962 117.943 119.070 -0.275 0.000 2.387 201 H HA -0.080 4.476 4.556 0.000 0.000 0.299 201 H C 2.334 176.986 175.328 -1.127 0.000 1.090 201 H CA 1.142 56.754 56.048 -0.727 0.000 1.332 201 H CB -0.788 28.267 29.762 -1.177 0.000 1.386 201 H HN 0.494 nan 8.280 nan 0.000 0.516 202 A N 0.874 123.092 122.820 -1.002 0.000 1.877 202 A HA -0.176 4.144 4.320 0.000 0.000 0.216 202 A C 2.332 179.583 177.584 -0.556 0.000 1.186 202 A CA 1.363 52.825 52.037 -0.959 0.000 0.620 202 A CB -1.210 17.435 19.000 -0.591 0.000 0.822 202 A HN 0.438 nan 8.150 nan 0.000 0.443 203 W N -0.374 120.716 121.300 -0.350 0.000 2.358 203 W HA -0.165 4.495 4.660 0.000 0.000 0.303 203 W C 2.677 179.001 176.519 -0.325 0.000 1.208 203 W CA 1.463 58.628 57.345 -0.301 0.000 1.274 203 W CB -0.214 29.041 29.460 -0.341 0.000 1.138 203 W HN 0.491 nan 8.180 nan 0.000 0.515 204 Q N -0.467 119.240 119.800 -0.155 0.000 2.084 204 Q HA -0.300 4.040 4.340 0.000 0.000 0.202 204 Q C 2.111 178.119 176.000 0.012 0.000 0.978 204 Q CA 2.039 57.772 55.803 -0.116 0.000 0.844 204 Q CB -0.374 28.309 28.738 -0.092 0.000 0.898 204 Q HN 0.387 nan 8.270 nan 0.000 0.426 205 H N 0.034 119.030 119.070 -0.122 0.000 2.387 205 H HA -0.046 4.510 4.556 0.000 0.000 0.299 205 H C 2.065 177.491 175.328 0.164 0.000 1.090 205 H CA 1.919 58.010 56.048 0.071 0.000 1.332 205 H CB 0.108 29.919 29.762 0.082 0.000 1.386 205 H HN 0.111 nan 8.280 nan 0.000 0.516 206 R N 0.010 120.512 120.500 0.004 0.000 2.081 206 R HA -0.146 4.194 4.340 0.000 0.000 0.235 206 R C 2.345 178.602 176.300 -0.071 0.000 1.131 206 R CA 1.924 57.992 56.100 -0.054 0.000 0.960 206 R CB -0.002 30.257 30.300 -0.069 0.000 0.856 206 R HN 0.526 nan 8.270 nan 0.000 0.436 207 Q N -1.148 118.582 119.800 -0.118 0.000 2.084 207 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 207 Q C 1.732 177.730 176.000 -0.003 0.000 0.978 207 Q CA 1.707 57.347 55.803 -0.272 0.000 0.844 207 Q CB -0.245 28.088 28.738 -0.675 0.000 0.898 207 Q HN 0.471 nan 8.270 nan 0.000 0.426 208 W N 0.856 122.090 121.300 -0.109 0.000 2.354 208 W HA -0.215 4.445 4.660 0.000 0.000 0.315 208 W C 1.882 178.375 176.519 -0.043 0.000 1.206 208 W CA 1.424 58.744 57.345 -0.041 0.000 1.290 208 W CB -0.393 29.051 29.460 -0.027 0.000 1.152 208 W HN -0.176 nan 8.180 nan 0.000 0.489 209 V N 1.453 121.294 119.914 -0.121 0.000 2.255 209 V HA -0.357 3.763 4.120 0.000 0.000 0.247 209 V C 2.281 178.228 176.094 -0.245 0.000 1.051 209 V CA 2.305 64.456 62.300 -0.247 0.000 1.018 209 V CB -1.045 30.685 31.823 -0.155 0.000 0.641 209 V HN 0.249 nan 8.190 nan 0.000 0.445 210 I N -0.549 119.851 120.570 -0.283 0.000 2.208 210 I HA -0.334 3.836 4.170 0.000 0.000 0.245 210 I C 2.670 178.364 176.117 -0.705 0.000 1.097 210 I CA 1.982 62.975 61.300 -0.512 0.000 1.363 210 I CB -0.298 37.380 38.000 -0.537 0.000 1.051 210 I HN 0.382 nan 8.210 nan 0.000 0.413 211 Q N 0.444 119.991 119.800 -0.422 0.000 2.049 211 Q HA -0.199 4.141 4.340 0.000 0.000 0.198 211 Q C 2.154 178.030 176.000 -0.208 0.000 0.971 211 Q CA 1.299 57.009 55.803 -0.154 0.000 0.833 211 Q CB 0.173 28.998 28.738 0.145 0.000 0.896 211 Q HN 0.333 nan 8.270 nan 0.000 0.434 212 E N -0.401 119.523 120.200 -0.460 0.000 2.150 212 E HA -0.131 4.219 4.350 0.000 0.000 0.193 212 E C 1.202 177.371 176.600 -0.718 0.000 0.985 212 E CA 0.956 56.950 56.400 -0.677 0.000 0.814 212 E CB 0.066 29.034 29.700 -1.221 0.000 0.752 212 E HN 0.397 nan 8.360 nan 0.000 0.466 213 F N -0.011 119.720 119.950 -0.364 0.000 2.653 213 F HA 0.287 4.814 4.527 0.000 0.000 0.304 213 F C 0.228 175.920 175.800 -0.179 0.000 1.092 213 F CA -0.333 57.522 58.000 -0.241 0.000 1.279 213 F CB 0.314 39.164 39.000 -0.248 0.000 1.044 213 F HN -0.291 nan 8.300 nan 0.000 0.564 214 R N 1.079 121.530 120.500 -0.082 0.000 3.209 214 R HA -0.181 4.159 4.340 0.000 0.000 0.252 214 R C -0.740 175.504 176.300 -0.093 0.000 0.958 214 R CA 0.224 56.314 56.100 -0.016 0.000 0.651 214 R CB -2.358 28.040 30.300 0.163 0.000 1.142 214 R HN 0.339 nan 8.270 nan 0.000 0.441 215 L N -0.202 120.803 121.223 -0.363 0.000 2.956 215 L HA 0.187 4.527 4.340 0.000 0.000 0.232 215 L C 1.038 177.766 176.870 -0.236 0.000 1.291 215 L CA -0.287 54.423 54.840 -0.217 0.000 1.122 215 L CB -0.048 41.896 42.059 -0.193 0.000 1.461 215 L HN 0.326 nan 8.230 nan 0.000 0.470 216 W N -0.630 120.671 121.300 0.001 0.000 2.576 216 W HA -0.016 4.644 4.660 0.000 0.000 0.270 216 W C 1.811 178.325 176.519 -0.008 0.000 1.255 216 W CA -0.101 57.240 57.345 -0.007 0.000 1.314 216 W CB 0.165 29.598 29.460 -0.045 0.000 1.101 216 W HN 0.322 nan 8.180 nan 0.000 0.595 217 D N 0.197 120.706 120.400 0.181 0.000 2.149 217 D HA -0.172 4.468 4.640 0.000 0.000 0.198 217 D C 1.384 177.731 176.300 0.079 0.000 0.990 217 D CA 1.273 55.339 54.000 0.110 0.000 0.839 217 D CB -0.413 40.428 40.800 0.069 0.000 0.948 217 D HN 0.211 nan 8.370 nan 0.000 0.460 218 N N 0.026 118.766 118.700 0.067 0.000 2.205 218 N HA -0.026 4.714 4.740 0.000 0.000 0.201 218 N C 1.231 176.798 175.510 0.096 0.000 1.128 218 N CA 0.050 53.136 53.050 0.060 0.000 0.867 218 N CB 0.949 39.455 38.487 0.031 0.000 0.996 218 N HN 0.130 nan 8.380 nan 0.000 0.503 219 E N 1.027 121.302 120.200 0.125 0.000 2.112 219 E HA -0.006 4.345 4.350 0.000 0.000 0.190 219 E C 1.699 178.412 176.600 0.189 0.000 0.979 219 E CA 0.457 56.969 56.400 0.187 0.000 0.814 219 E CB -0.080 29.749 29.700 0.214 0.000 0.762 219 E HN 0.051 nan 8.360 nan 0.000 0.460 220 L N 1.123 122.416 121.223 0.116 0.000 2.083 220 L HA -0.155 4.185 4.340 0.000 0.000 0.209 220 L C 2.317 179.193 176.870 0.010 0.000 1.083 220 L CA 1.985 56.846 54.840 0.036 0.000 0.752 220 L CB -0.745 41.306 42.059 -0.014 0.000 0.899 220 L HN 0.300 nan 8.230 nan 0.000 0.433 221 Q N -2.090 117.738 119.800 0.045 0.000 2.084 221 Q HA -0.285 4.055 4.340 0.000 0.000 0.202 221 Q C 2.263 178.308 176.000 0.075 0.000 0.978 221 Q CA 1.879 57.705 55.803 0.039 0.000 0.844 221 Q CB -0.379 28.389 28.738 0.050 0.000 0.898 221 Q HN 0.598 nan 8.270 nan 0.000 0.426 222 Y N 0.362 120.665 120.300 0.005 0.000 2.145 222 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 222 Y C 2.021 177.933 175.900 0.022 0.000 1.145 222 Y CA 1.435 59.547 58.100 0.020 0.000 1.148 222 Y CB -0.414 38.072 38.460 0.044 0.000 0.981 222 Y HN -0.049 nan 8.280 nan 0.000 0.507 223 V N 0.628 120.533 119.914 -0.014 0.000 2.332 223 V HA -0.333 3.787 4.120 0.000 0.000 0.248 223 V C 2.092 178.042 176.094 -0.240 0.000 1.055 223 V CA 2.326 64.535 62.300 -0.152 0.000 1.038 223 V CB -0.647 31.109 31.823 -0.112 0.000 0.651 223 V HN 0.403 nan 8.190 nan 0.000 0.450 224 D N -0.810 119.480 120.400 -0.184 0.000 2.144 224 D HA -0.196 4.444 4.640 0.000 0.000 0.199 224 D C 2.180 178.397 176.300 -0.139 0.000 0.984 224 D CA 1.424 55.321 54.000 -0.170 0.000 0.834 224 D CB -0.225 40.499 40.800 -0.127 0.000 0.955 224 D HN 0.571 nan 8.370 nan 0.000 0.465 225 Q N 0.351 120.066 119.800 -0.141 0.000 2.061 225 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 225 Q C 2.314 178.209 176.000 -0.174 0.000 0.984 225 Q CA 0.978 56.702 55.803 -0.132 0.000 0.846 225 Q CB -0.110 28.562 28.738 -0.110 0.000 0.902 225 Q HN 0.292 nan 8.270 nan 0.000 0.421 226 L N 0.394 121.451 121.223 -0.276 0.000 2.156 226 L HA -0.135 4.205 4.340 0.000 0.000 0.208 226 L C 2.448 179.218 176.870 -0.167 0.000 1.095 226 L CA 0.522 55.226 54.840 -0.226 0.000 0.770 226 L CB -0.304 41.600 42.059 -0.260 0.000 0.914 226 L HN 0.326 nan 8.230 nan 0.000 0.439 227 L N -0.466 120.628 121.223 -0.216 0.000 2.201 227 L HA -0.170 4.170 4.340 0.000 0.000 0.212 227 L C 2.697 179.505 176.870 -0.102 0.000 1.105 227 L CA 0.901 55.611 54.840 -0.218 0.000 0.775 227 L CB -0.371 41.480 42.059 -0.346 0.000 0.913 227 L HN 0.225 nan 8.230 nan 0.000 0.440 228 K N 0.276 120.627 120.400 -0.082 0.000 2.062 228 K HA -0.139 4.181 4.320 0.000 0.000 0.205 228 K C 1.902 178.483 176.600 -0.031 0.000 1.051 228 K CA 1.224 57.485 56.287 -0.042 0.000 0.941 228 K CB -0.016 32.462 32.500 -0.036 0.000 0.719 228 K HN 0.433 nan 8.250 nan 0.000 0.440 229 E N 0.277 120.452 120.200 -0.043 0.000 2.077 229 E HA -0.143 4.207 4.350 0.000 0.000 0.193 229 E C 0.247 176.844 176.600 -0.006 0.000 0.989 229 E CA 0.853 57.239 56.400 -0.023 0.000 0.800 229 E CB 0.133 29.815 29.700 -0.031 0.000 0.746 229 E HN 0.095 nan 8.360 nan 0.000 0.452 230 D N -0.434 119.961 120.400 -0.008 0.000 2.319 230 D HA 0.011 4.651 4.640 0.000 0.000 0.237 230 D C -0.181 176.141 176.300 0.035 0.000 1.353 230 D CA -0.202 53.811 54.000 0.022 0.000 0.992 230 D CB 1.513 42.333 40.800 0.034 0.000 1.368 230 D HN -0.107 nan 8.370 nan 0.000 0.564 231 V N 4.631 124.584 119.914 0.064 0.000 3.305 231 V HA -0.000 4.120 4.120 0.000 0.000 0.269 231 V C 1.576 177.851 176.094 0.302 0.000 1.157 231 V CA 1.356 63.740 62.300 0.139 0.000 1.157 231 V CB -0.350 31.551 31.823 0.130 0.000 0.772 231 V HN 0.404 nan 8.190 nan 0.000 0.498 232 R N 0.536 121.149 120.500 0.189 0.000 2.317 232 R HA 0.133 4.473 4.340 0.000 0.000 0.208 232 R C 0.643 177.050 176.300 0.179 0.000 0.914 232 R CA -0.133 56.074 56.100 0.178 0.000 1.060 232 R CB -0.186 30.177 30.300 0.104 0.000 1.015 232 R HN 0.353 nan 8.270 nan 0.000 0.498 233 N N 1.581 120.385 118.700 0.173 0.000 2.415 233 N HA -0.049 4.691 4.740 0.000 0.000 0.250 233 N C 0.350 175.952 175.510 0.153 0.000 1.127 233 N CA 0.160 53.278 53.050 0.112 0.000 0.945 233 N CB 0.674 39.193 38.487 0.053 0.000 1.196 233 N HN -0.004 nan 8.380 nan 0.000 0.499 234 N N 1.817 120.590 118.700 0.122 0.000 2.289 234 N HA -0.075 4.665 4.740 0.000 0.000 0.184 234 N C 0.994 176.487 175.510 -0.029 0.000 1.016 234 N CA 1.110 54.227 53.050 0.112 0.000 0.872 234 N CB 0.264 38.775 38.487 0.040 0.000 0.973 234 N HN 0.392 nan 8.380 nan 0.000 0.433 235 S N -1.096 114.493 115.700 -0.184 0.000 2.402 235 S HA -0.040 4.430 4.470 0.000 0.000 0.229 235 S C 1.885 175.996 174.600 -0.815 0.000 1.021 235 S CA 0.761 58.623 58.200 -0.562 0.000 0.974 235 S CB -0.060 62.705 63.200 -0.726 0.000 0.800 235 S HN 0.176 nan 8.310 nan 0.000 0.484 236 V N -0.189 119.412 119.914 -0.522 0.000 2.407 236 V HA -0.083 4.037 4.120 0.000 0.000 0.245 236 V C 1.829 177.685 176.094 -0.397 0.000 1.041 236 V CA 1.104 63.092 62.300 -0.519 0.000 1.040 236 V CB -0.810 30.808 31.823 -0.341 0.000 0.671 236 V HN 0.556 nan 8.190 nan 0.000 0.455 237 W N 0.790 121.935 121.300 -0.258 0.000 2.338 237 W HA -0.214 4.446 4.660 0.000 0.000 0.304 237 W C 2.523 178.960 176.519 -0.137 0.000 1.212 237 W CA 1.852 59.045 57.345 -0.252 0.000 1.264 237 W CB -0.642 28.696 29.460 -0.202 0.000 1.142 237 W HN 0.305 nan 8.180 nan 0.000 0.512 238 N N 0.263 118.999 118.700 0.061 0.000 2.120 238 N HA -0.260 4.480 4.740 0.000 0.000 0.188 238 N C 1.730 177.281 175.510 0.069 0.000 1.024 238 N CA 1.880 54.959 53.050 0.047 0.000 0.852 238 N CB -0.411 38.016 38.487 -0.100 0.000 1.003 238 N HN 0.059 nan 8.380 nan 0.000 0.424 239 Q N 0.597 120.310 119.800 -0.144 0.000 2.124 239 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 239 Q C 2.084 178.190 176.000 0.176 0.000 0.977 239 Q CA 1.292 57.092 55.803 -0.006 0.000 0.850 239 Q CB -0.202 28.417 28.738 -0.197 0.000 0.901 239 Q HN 0.338 nan 8.270 nan 0.000 0.429 240 R N -1.004 119.527 120.500 0.052 0.000 2.083 240 R HA -0.213 4.127 4.340 0.000 0.000 0.237 240 R C 2.366 178.839 176.300 0.288 0.000 1.137 240 R CA 1.712 57.849 56.100 0.062 0.000 0.951 240 R CB -0.471 29.725 30.300 -0.174 0.000 0.851 240 R HN 0.505 nan 8.270 nan 0.000 0.434 241 H N -0.445 118.850 119.070 0.374 0.000 2.353 241 H HA -0.184 4.372 4.556 0.000 0.000 0.300 241 H C 1.890 177.454 175.328 0.392 0.000 1.090 241 H CA 1.975 58.338 56.048 0.525 0.000 1.327 241 H CB -0.266 29.792 29.762 0.494 0.000 1.383 241 H HN 0.254 nan 8.280 nan 0.000 0.508 242 F N 1.110 121.256 119.950 0.326 0.000 2.095 242 F HA -0.216 4.311 4.527 0.000 0.000 0.298 242 F C 2.390 178.327 175.800 0.228 0.000 1.104 242 F CA 1.547 59.705 58.000 0.264 0.000 1.232 242 F CB -0.714 38.430 39.000 0.240 0.000 0.987 242 F HN -0.052 nan 8.300 nan 0.000 0.475 243 V N 0.872 120.924 119.914 0.230 0.000 2.261 243 V HA -0.307 3.813 4.120 0.000 0.000 0.246 243 V C 2.434 178.432 176.094 -0.159 0.000 1.047 243 V CA 2.264 64.633 62.300 0.115 0.000 1.015 243 V CB -0.599 31.356 31.823 0.220 0.000 0.642 243 V HN 0.383 nan 8.190 nan 0.000 0.446 244 I N -0.397 120.071 120.570 -0.171 0.000 2.142 244 I HA -0.225 3.945 4.170 0.000 0.000 0.240 244 I C 2.670 178.490 176.117 -0.495 0.000 1.078 244 I CA 1.557 62.616 61.300 -0.403 0.000 1.343 244 I CB -0.536 37.105 38.000 -0.598 0.000 1.046 244 I HN 0.210 nan 8.210 nan 0.000 0.405 245 S N 0.673 116.143 115.700 -0.384 0.000 2.389 245 S HA -0.210 4.260 4.470 0.000 0.000 0.231 245 S C 1.614 176.013 174.600 -0.335 0.000 1.052 245 S CA 1.615 59.655 58.200 -0.268 0.000 1.053 245 S CB -0.330 62.784 63.200 -0.143 0.000 0.886 245 S HN 0.447 nan 8.310 nan 0.000 0.456 246 N N -0.203 118.190 118.700 -0.512 0.000 2.280 246 N HA 0.069 4.809 4.740 0.000 0.000 0.192 246 N C 1.239 176.225 175.510 -0.872 0.000 1.109 246 N CA 0.913 53.526 53.050 -0.729 0.000 0.855 246 N CB 0.571 38.400 38.487 -1.096 0.000 0.974 246 N HN 0.630 nan 8.380 nan 0.000 0.482 247 T N -2.391 111.766 114.554 -0.662 0.000 3.571 247 T HA -0.016 4.334 4.350 0.000 0.000 0.217 247 T C 1.991 176.473 174.700 -0.363 0.000 0.925 247 T CA 0.850 62.620 62.100 -0.550 0.000 1.376 247 T CB -0.686 67.921 68.868 -0.435 0.000 1.375 247 T HN 0.036 nan 8.240 nan 0.000 0.404 248 T N -0.600 113.763 114.554 -0.317 0.000 3.014 248 T HA 0.462 4.812 4.350 0.000 0.000 0.263 248 T C 1.411 175.963 174.700 -0.246 0.000 1.078 248 T CA 0.606 62.556 62.100 -0.250 0.000 1.135 248 T CB -1.037 67.695 68.868 -0.227 0.000 0.895 248 T HN 1.481 nan 8.240 nan 0.000 0.480 249 G N 0.456 109.067 108.800 -0.315 0.000 2.814 249 G HA2 -0.185 3.775 3.960 0.000 0.000 0.677 249 G HA3 -0.185 3.775 3.960 0.000 0.000 0.677 249 G C -0.252 174.469 174.900 -0.298 0.000 1.429 249 G CA -0.199 44.754 45.100 -0.246 0.000 0.868 249 G HN 0.355 nan 8.290 nan 0.000 0.553 250 Y N 0.139 120.381 120.300 -0.097 0.000 2.458 250 Y HA 0.324 4.874 4.550 0.000 0.000 0.256 250 Y C 2.730 178.614 175.900 -0.028 0.000 1.159 250 Y CA 0.933 58.994 58.100 -0.065 0.000 1.261 250 Y CB 0.930 39.351 38.460 -0.066 0.000 1.119 250 Y HN 0.443 nan 8.280 nan 0.000 0.524 251 S N -0.657 115.094 115.700 0.084 0.000 2.461 251 S HA -0.118 4.353 4.470 0.000 0.000 0.228 251 S C 0.646 175.269 174.600 0.037 0.000 1.005 251 S CA 0.282 58.520 58.200 0.064 0.000 0.942 251 S CB -0.200 63.021 63.200 0.035 0.000 0.776 251 S HN 0.414 nan 8.310 nan 0.000 0.514 252 D N 1.509 121.909 120.400 0.001 0.000 2.389 252 D HA 0.005 4.645 4.640 0.000 0.000 0.263 252 D C 0.933 177.241 176.300 0.013 0.000 1.255 252 D CA 0.121 54.114 54.000 -0.012 0.000 0.914 252 D CB 0.464 41.232 40.800 -0.053 0.000 1.116 252 D HN 0.214 nan 8.370 nan 0.000 0.502 253 R N 2.968 123.483 120.500 0.025 0.000 2.096 253 R HA -0.147 4.193 4.340 0.000 0.000 0.235 253 R C 2.055 178.374 176.300 0.032 0.000 1.127 253 R CA 1.419 57.546 56.100 0.044 0.000 0.968 253 R CB -0.068 30.260 30.300 0.047 0.000 0.861 253 R HN 0.505 nan 8.270 nan 0.000 0.440 254 A N 0.558 123.385 122.820 0.012 0.000 1.930 254 A HA -0.079 4.241 4.320 0.000 0.000 0.217 254 A C 2.311 179.895 177.584 0.000 0.000 1.175 254 A CA 1.098 53.138 52.037 0.005 0.000 0.627 254 A CB -0.312 18.684 19.000 -0.006 0.000 0.815 254 A HN 0.097 nan 8.150 nan 0.000 0.443 255 V N -0.332 119.572 119.914 -0.017 0.000 2.270 255 V HA -0.215 3.905 4.120 0.000 0.000 0.245 255 V C 2.463 178.569 176.094 0.020 0.000 1.043 255 V CA 1.889 64.166 62.300 -0.039 0.000 1.014 255 V CB -0.802 30.950 31.823 -0.118 0.000 0.645 255 V HN 0.568 nan 8.190 nan 0.000 0.447 256 L N 0.735 121.995 121.223 0.062 0.000 2.012 256 L HA -0.223 4.117 4.340 0.000 0.000 0.210 256 L C 2.543 179.454 176.870 0.069 0.000 1.073 256 L CA 2.682 57.594 54.840 0.120 0.000 0.748 256 L CB -0.743 41.383 42.059 0.111 0.000 0.891 256 L HN 0.566 nan 8.230 nan 0.000 0.431 257 E N -0.371 119.857 120.200 0.046 0.000 2.058 257 E HA -0.299 4.051 4.350 0.000 0.000 0.194 257 E C 2.447 179.074 176.600 0.046 0.000 0.997 257 E CA 1.727 58.146 56.400 0.032 0.000 0.801 257 E CB -0.464 29.255 29.700 0.032 0.000 0.746 257 E HN 0.438 nan 8.360 nan 0.000 0.450 258 R N 0.090 120.619 120.500 0.049 0.000 2.091 258 R HA -0.188 4.153 4.340 0.000 0.000 0.238 258 R C 1.985 178.357 176.300 0.120 0.000 1.136 258 R CA 1.792 57.929 56.100 0.062 0.000 0.959 258 R CB -0.175 30.141 30.300 0.027 0.000 0.856 258 R HN 0.239 nan 8.270 nan 0.000 0.437 259 E N 0.089 120.376 120.200 0.144 0.000 2.072 259 E HA -0.116 4.234 4.350 0.000 0.000 0.191 259 E C 2.114 178.884 176.600 0.283 0.000 0.985 259 E CA 1.092 57.653 56.400 0.269 0.000 0.801 259 E CB -0.195 29.720 29.700 0.358 0.000 0.750 259 E HN 0.207 nan 8.360 nan 0.000 0.452 260 V N 1.935 121.930 119.914 0.135 0.000 2.307 260 V HA -0.242 3.878 4.120 0.000 0.000 0.245 260 V C 2.486 178.604 176.094 0.040 0.000 1.045 260 V CA 1.510 63.837 62.300 0.044 0.000 1.024 260 V CB -0.477 31.311 31.823 -0.059 0.000 0.651 260 V HN 0.203 nan 8.190 nan 0.000 0.449 261 Q N -0.809 119.023 119.800 0.052 0.000 2.096 261 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 261 Q C 2.128 178.167 176.000 0.065 0.000 0.982 261 Q CA 2.325 58.148 55.803 0.033 0.000 0.850 261 Q CB -0.612 28.151 28.738 0.042 0.000 0.901 261 Q HN 0.805 nan 8.270 nan 0.000 0.422 262 Y N 1.676 121.993 120.300 0.030 0.000 2.128 262 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 262 Y C 2.320 178.264 175.900 0.074 0.000 1.154 262 Y CA 2.158 60.287 58.100 0.048 0.000 1.149 262 Y CB -0.366 38.138 38.460 0.074 0.000 0.976 262 Y HN 0.072 nan 8.280 nan 0.000 0.505 263 T N 1.289 115.975 114.554 0.220 0.000 2.746 263 T HA -0.172 4.178 4.350 0.000 0.000 0.267 263 T C 2.009 176.593 174.700 -0.193 0.000 1.039 263 T CA 1.715 63.879 62.100 0.107 0.000 1.142 263 T CB -0.516 68.489 68.868 0.227 0.000 0.866 263 T HN 0.313 nan 8.240 nan 0.000 0.444 264 L N 0.690 121.791 121.223 -0.203 0.000 2.083 264 L HA -0.076 4.264 4.340 0.000 0.000 0.209 264 L C 2.837 179.538 176.870 -0.281 0.000 1.083 264 L CA 1.130 55.791 54.840 -0.299 0.000 0.752 264 L CB -0.445 41.475 42.059 -0.232 0.000 0.899 264 L HN 0.177 nan 8.230 nan 0.000 0.433 265 E N 0.150 120.215 120.200 -0.225 0.000 2.077 265 E HA -0.223 4.127 4.350 0.000 0.000 0.193 265 E C 2.175 178.626 176.600 -0.248 0.000 0.989 265 E CA 1.496 57.763 56.400 -0.221 0.000 0.800 265 E CB -0.019 29.564 29.700 -0.195 0.000 0.746 265 E HN 0.199 nan 8.360 nan 0.000 0.452 266 M N -0.202 119.219 119.600 -0.299 0.000 2.132 266 M HA -0.041 4.439 4.480 0.000 0.000 0.263 266 M C 2.409 178.591 176.300 -0.197 0.000 1.065 266 M CA 1.073 56.239 55.300 -0.223 0.000 1.122 266 M CB -0.821 31.700 32.600 -0.132 0.000 1.365 266 M HN 0.181 nan 8.290 nan 0.000 0.411 267 I N 0.094 120.474 120.570 -0.317 0.000 2.264 267 I HA -0.331 3.839 4.170 0.000 0.000 0.248 267 I C 2.245 178.227 176.117 -0.225 0.000 1.111 267 I CA 1.344 62.413 61.300 -0.385 0.000 1.382 267 I CB -0.360 37.190 38.000 -0.750 0.000 1.060 267 I HN 0.319 nan 8.210 nan 0.000 0.418 268 K N 0.148 120.385 120.400 -0.273 0.000 2.097 268 K HA -0.149 4.171 4.320 0.000 0.000 0.205 268 K C 1.926 178.495 176.600 -0.053 0.000 1.050 268 K CA 1.099 57.200 56.287 -0.310 0.000 0.938 268 K CB -0.085 32.193 32.500 -0.370 0.000 0.718 268 K HN 0.090 nan 8.250 nan 0.000 0.442 269 L N -0.059 121.133 121.223 -0.051 0.000 2.109 269 L HA -0.066 4.274 4.340 0.000 0.000 0.207 269 L C 0.585 177.492 176.870 0.062 0.000 1.086 269 L CA 1.359 56.206 54.840 0.012 0.000 0.760 269 L CB 0.205 42.250 42.059 -0.024 0.000 0.910 269 L HN -0.125 nan 8.230 nan 0.000 0.437 270 V N 0.178 120.124 119.914 0.054 0.000 2.554 270 V HA 0.222 4.342 4.120 0.000 0.000 0.258 270 V C -1.730 174.450 176.094 0.144 0.000 0.919 270 V CA -0.721 61.643 62.300 0.107 0.000 0.910 270 V CB 1.034 32.909 31.823 0.086 0.000 1.100 270 V HN 0.035 nan 8.190 nan 0.000 0.491 271 P HA -0.101 nan 4.420 nan 0.000 0.222 271 P C 0.771 178.214 177.300 0.238 0.000 1.147 271 P CA 1.364 64.596 63.100 0.219 0.000 0.790 271 P CB 0.209 32.016 31.700 0.180 0.000 0.780 272 H N -2.009 117.256 119.070 0.326 0.000 2.517 272 H HA 0.140 4.696 4.556 0.000 0.000 0.282 272 H C 0.540 176.014 175.328 0.243 0.000 1.023 272 H CA -0.297 55.987 56.048 0.394 0.000 1.169 272 H CB -0.648 29.289 29.762 0.292 0.000 1.454 272 H HN 0.009 nan 8.280 nan 0.000 0.556 273 N N 1.475 120.309 118.700 0.222 0.000 2.402 273 N HA -0.065 4.675 4.740 0.000 0.000 0.252 273 N C 1.106 176.570 175.510 -0.078 0.000 1.118 273 N CA 0.123 53.209 53.050 0.059 0.000 0.945 273 N CB 0.654 39.167 38.487 0.044 0.000 1.147 273 N HN 0.383 nan 8.380 nan 0.000 0.495 274 E N 2.134 122.160 120.200 -0.290 0.000 2.204 274 E HA -0.153 4.197 4.350 0.000 0.000 0.195 274 E C 0.874 177.319 176.600 -0.259 0.000 0.990 274 E CA 0.860 56.974 56.400 -0.476 0.000 0.821 274 E CB 0.241 29.632 29.700 -0.516 0.000 0.750 274 E HN 0.644 nan 8.360 nan 0.000 0.477 275 S N 0.385 115.914 115.700 -0.284 0.000 2.356 275 S HA -0.185 4.285 4.470 0.000 0.000 0.223 275 S C 2.049 176.139 174.600 -0.849 0.000 1.032 275 S CA 1.062 58.979 58.200 -0.470 0.000 1.005 275 S CB -0.287 62.643 63.200 -0.449 0.000 0.867 275 S HN 0.497 nan 8.310 nan 0.000 0.449 276 A N 0.493 122.735 122.820 -0.964 0.000 1.908 276 A HA -0.145 4.175 4.320 0.000 0.000 0.218 276 A C 1.854 179.081 177.584 -0.595 0.000 1.181 276 A CA 1.428 52.798 52.037 -1.111 0.000 0.627 276 A CB -1.076 17.480 19.000 -0.741 0.000 0.818 276 A HN 0.677 nan 8.150 nan 0.000 0.445 277 W N 0.443 121.537 121.300 -0.343 0.000 2.355 277 W HA -0.148 4.512 4.660 0.000 0.000 0.309 277 W C 2.138 178.638 176.519 -0.032 0.000 1.206 277 W CA 1.180 58.442 57.345 -0.138 0.000 1.284 277 W CB -0.301 29.094 29.460 -0.108 0.000 1.145 277 W HN 0.333 nan 8.180 nan 0.000 0.502 278 N N -0.909 117.844 118.700 0.089 0.000 2.244 278 N HA -0.216 4.524 4.740 0.000 0.000 0.183 278 N C 1.333 176.857 175.510 0.022 0.000 1.016 278 N CA 1.358 54.433 53.050 0.042 0.000 0.866 278 N CB -1.054 37.415 38.487 -0.030 0.000 0.980 278 N HN 0.253 nan 8.380 nan 0.000 0.430 279 Y N 1.194 121.375 120.300 -0.198 0.000 2.220 279 Y HA -0.036 4.514 4.550 0.000 0.000 0.291 279 Y C 2.199 178.072 175.900 -0.045 0.000 1.129 279 Y CA 0.722 58.748 58.100 -0.124 0.000 1.161 279 Y CB -0.436 37.920 38.460 -0.173 0.000 0.997 279 Y HN -0.044 nan 8.280 nan 0.000 0.522 280 L N 1.176 122.383 121.223 -0.027 0.000 2.012 280 L HA -0.204 4.136 4.340 0.000 0.000 0.210 280 L C 2.444 179.368 176.870 0.090 0.000 1.073 280 L CA 2.375 57.195 54.840 -0.033 0.000 0.748 280 L CB -0.891 41.116 42.059 -0.086 0.000 0.891 280 L HN 0.252 nan 8.230 nan 0.000 0.431 281 K N -1.023 119.532 120.400 0.257 0.000 2.057 281 K HA -0.101 4.219 4.320 0.000 0.000 0.207 281 K C 1.997 178.554 176.600 -0.071 0.000 1.049 281 K CA 1.328 57.667 56.287 0.087 0.000 0.931 281 K CB -0.624 31.859 32.500 -0.030 0.000 0.714 281 K HN 0.472 nan 8.250 nan 0.000 0.440 282 G N 1.834 110.563 108.800 -0.118 0.000 2.418 282 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 282 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 282 G C 1.481 176.229 174.900 -0.254 0.000 1.158 282 G CA 1.135 46.122 45.100 -0.187 0.000 0.771 282 G HN 0.543 nan 8.290 nan 0.000 0.545 283 I N -2.327 118.010 120.570 -0.388 0.000 3.251 283 I HA 0.276 4.446 4.170 0.000 0.000 0.277 283 I C 1.983 177.926 176.117 -0.290 0.000 1.268 283 I CA 0.627 61.623 61.300 -0.508 0.000 1.449 283 I CB -0.032 37.486 38.000 -0.802 0.000 1.083 283 I HN 0.070 nan 8.210 nan 0.000 0.464 284 L N 0.969 122.084 121.223 -0.181 0.000 2.515 284 L HA 0.073 4.413 4.340 0.000 0.000 0.223 284 L C 2.685 179.588 176.870 0.055 0.000 1.079 284 L CA 0.401 55.187 54.840 -0.089 0.000 0.857 284 L CB -0.219 41.765 42.059 -0.125 0.000 1.050 284 L HN 0.361 nan 8.230 nan 0.000 0.476 285 Q N -0.610 119.183 119.800 -0.011 0.000 2.311 285 Q HA -0.136 4.204 4.340 0.000 0.000 0.203 285 Q C 0.917 176.930 176.000 0.021 0.000 0.954 285 Q CA 1.109 56.913 55.803 0.002 0.000 0.885 285 Q CB -0.035 28.672 28.738 -0.052 0.000 0.963 285 Q HN 0.272 nan 8.270 nan 0.000 0.471 286 D N 0.920 121.331 120.400 0.018 0.000 2.149 286 D HA -0.057 4.583 4.640 0.000 0.000 0.201 286 D C 1.823 178.149 176.300 0.044 0.000 0.972 286 D CA 0.685 54.700 54.000 0.026 0.000 0.835 286 D CB 0.117 40.930 40.800 0.022 0.000 0.966 286 D HN 0.172 nan 8.370 nan 0.000 0.476 287 R N 0.057 120.603 120.500 0.078 0.000 2.189 287 R HA 0.203 4.543 4.340 0.000 0.000 0.218 287 R C 0.880 177.207 176.300 0.044 0.000 1.074 287 R CA 0.675 56.818 56.100 0.071 0.000 0.991 287 R CB -0.403 29.973 30.300 0.126 0.000 0.883 287 R HN 0.162 nan 8.270 nan 0.000 0.457 288 G N 0.449 109.301 108.800 0.087 0.000 3.367 288 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 288 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 288 G C 0.427 175.397 174.900 0.118 0.000 1.146 288 G CA -0.599 44.536 45.100 0.058 0.000 0.913 288 G HN 0.120 nan 8.290 nan 0.000 0.554 289 L N 1.665 122.961 121.223 0.122 0.000 2.127 289 L HA -0.137 4.203 4.340 0.000 0.000 0.211 289 L C 3.100 180.080 176.870 0.182 0.000 1.089 289 L CA 2.216 57.175 54.840 0.198 0.000 0.757 289 L CB -0.438 41.673 42.059 0.086 0.000 0.899 289 L HN 0.913 nan 8.230 nan 0.000 0.434 290 S N -0.386 115.358 115.700 0.073 0.000 2.507 290 S HA -0.204 4.266 4.470 0.000 0.000 0.235 290 S C 1.966 176.542 174.600 -0.039 0.000 0.988 290 S CA 0.603 58.824 58.200 0.036 0.000 0.944 290 S CB -0.472 62.737 63.200 0.015 0.000 0.762 290 S HN 0.421 nan 8.310 nan 0.000 0.526 291 R N 0.186 120.592 120.500 -0.156 0.000 2.285 291 R HA 0.014 4.354 4.340 0.000 0.000 0.213 291 R C -0.488 175.468 176.300 -0.574 0.000 1.068 291 R CA 0.688 56.533 56.100 -0.425 0.000 1.004 291 R CB -0.048 29.869 30.300 -0.638 0.000 0.873 291 R HN 0.577 nan 8.270 nan 0.000 0.467 292 Y N 0.387 120.706 120.300 0.032 0.000 2.915 292 Y HA 0.321 4.871 4.550 0.000 0.000 0.350 292 Y C -1.637 174.284 175.900 0.036 0.000 1.061 292 Y CA -2.513 55.608 58.100 0.034 0.000 1.179 292 Y CB 1.430 39.915 38.460 0.043 0.000 1.180 292 Y HN 0.069 nan 8.280 nan 0.000 0.605 293 P HA -0.174 nan 4.420 nan 0.000 0.218 293 P C 0.684 178.037 177.300 0.089 0.000 1.148 293 P CA 1.458 64.607 63.100 0.082 0.000 0.822 293 P CB 0.554 32.282 31.700 0.046 0.000 0.784 294 N N -0.396 118.361 118.700 0.096 0.000 2.396 294 N HA -0.073 4.667 4.740 0.000 0.000 0.180 294 N C 1.731 177.278 175.510 0.062 0.000 1.028 294 N CA 0.321 53.412 53.050 0.069 0.000 0.893 294 N CB -0.963 37.559 38.487 0.058 0.000 0.967 294 N HN 0.108 nan 8.380 nan 0.000 0.440 295 L N 0.958 122.234 121.223 0.089 0.000 2.012 295 L HA -0.103 4.237 4.340 0.000 0.000 0.210 295 L C 2.010 178.906 176.870 0.044 0.000 1.073 295 L CA 1.274 56.150 54.840 0.059 0.000 0.748 295 L CB -0.954 41.174 42.059 0.115 0.000 0.891 295 L HN 0.082 nan 8.230 nan 0.000 0.431 296 L N 0.346 121.609 121.223 0.067 0.000 1.971 296 L HA -0.274 4.066 4.340 0.000 0.000 0.215 296 L C 2.312 179.202 176.870 0.033 0.000 1.072 296 L CA 2.111 56.976 54.840 0.042 0.000 0.758 296 L CB -1.373 40.717 42.059 0.052 0.000 0.889 296 L HN 0.465 nan 8.230 nan 0.000 0.433 297 N N -0.538 118.187 118.700 0.042 0.000 2.149 297 N HA -0.222 4.518 4.740 0.000 0.000 0.188 297 N C 1.713 177.234 175.510 0.020 0.000 1.019 297 N CA 1.700 54.772 53.050 0.035 0.000 0.857 297 N CB -0.241 38.268 38.487 0.036 0.000 0.997 297 N HN 0.648 nan 8.380 nan 0.000 0.426 298 Q N 0.470 120.274 119.800 0.007 0.000 2.172 298 Q HA 0.057 4.397 4.340 0.000 0.000 0.200 298 Q C 2.240 178.225 176.000 -0.025 0.000 0.964 298 Q CA 0.569 56.363 55.803 -0.016 0.000 0.855 298 Q CB 0.062 28.780 28.738 -0.035 0.000 0.918 298 Q HN 0.403 nan 8.270 nan 0.000 0.444 299 L N 0.215 121.427 121.223 -0.019 0.000 2.072 299 L HA -0.143 4.197 4.340 0.000 0.000 0.205 299 L C 2.258 179.145 176.870 0.028 0.000 1.079 299 L CA 0.773 55.612 54.840 -0.001 0.000 0.752 299 L CB -0.399 41.661 42.059 0.001 0.000 0.906 299 L HN 0.237 nan 8.230 nan 0.000 0.436 300 L N -0.185 121.054 121.223 0.026 0.000 2.127 300 L HA -0.251 4.089 4.340 0.000 0.000 0.211 300 L C 1.887 178.779 176.870 0.038 0.000 1.089 300 L CA 1.012 55.873 54.840 0.035 0.000 0.757 300 L CB -0.577 41.507 42.059 0.043 0.000 0.899 300 L HN 0.286 nan 8.230 nan 0.000 0.434 301 D N -0.290 120.129 120.400 0.031 0.000 2.348 301 D HA -0.051 4.589 4.640 0.000 0.000 0.216 301 D C 2.163 178.498 176.300 0.058 0.000 0.970 301 D CA 0.851 54.872 54.000 0.035 0.000 0.889 301 D CB 0.161 40.974 40.800 0.021 0.000 0.912 301 D HN 0.340 nan 8.370 nan 0.000 0.524 302 L N 0.217 121.479 121.223 0.065 0.000 2.477 302 L HA 0.001 4.341 4.340 0.000 0.000 0.220 302 L C 2.339 179.295 176.870 0.143 0.000 1.106 302 L CA 0.105 55.021 54.840 0.127 0.000 0.851 302 L CB -0.010 42.100 42.059 0.085 0.000 0.994 302 L HN -0.104 nan 8.230 nan 0.000 0.462 303 Q N 0.646 120.496 119.800 0.083 0.000 2.012 303 Q HA -0.236 4.104 4.340 0.000 0.000 0.211 303 Q C -0.262 175.764 176.000 0.043 0.000 1.009 303 Q CA 2.179 58.013 55.803 0.052 0.000 0.866 303 Q CB -1.589 27.168 28.738 0.031 0.000 0.945 303 Q HN 0.368 nan 8.270 nan 0.000 0.414 304 P HA -0.166 nan 4.420 nan 0.000 0.210 304 P C 1.166 178.462 177.300 -0.007 0.000 1.151 304 P CA 2.493 65.603 63.100 0.017 0.000 0.949 304 P CB -0.247 31.467 31.700 0.023 0.000 0.786 305 S N -3.943 111.738 115.700 -0.031 0.000 2.664 305 S HA 0.193 4.663 4.470 0.000 0.000 0.245 305 S C 0.280 174.640 174.600 -0.400 0.000 1.019 305 S CA -0.313 57.781 58.200 -0.177 0.000 0.996 305 S CB -0.876 62.191 63.200 -0.222 0.000 0.878 305 S HN 0.231 nan 8.310 nan 0.000 0.493 306 H N 0.231 119.320 119.070 0.031 0.000 2.904 306 H HA 0.449 5.005 4.556 0.000 0.000 0.242 306 H C 0.090 175.431 175.328 0.022 0.000 1.193 306 H CA -0.248 55.823 56.048 0.038 0.000 0.946 306 H CB 0.625 30.413 29.762 0.043 0.000 2.135 306 H HN 0.316 nan 8.280 nan 0.000 0.652 307 S N 1.174 116.912 115.700 0.064 0.000 2.614 307 S HA 0.580 5.050 4.470 0.000 0.000 0.265 307 S C 0.239 174.768 174.600 -0.119 0.000 1.303 307 S CA 0.238 58.434 58.200 -0.006 0.000 1.000 307 S CB 0.533 63.725 63.200 -0.013 0.000 0.935 307 S HN 0.538 nan 8.310 nan 0.000 0.551 308 S N 1.551 117.134 115.700 -0.196 0.000 2.627 308 S HA 0.443 4.913 4.470 0.000 0.000 0.268 308 S C -2.789 171.585 174.600 -0.377 0.000 1.130 308 S CA -0.930 57.082 58.200 -0.313 0.000 0.819 308 S CB 1.048 63.956 63.200 -0.488 0.000 1.100 308 S HN 0.433 nan 8.310 nan 0.000 0.465 309 P HA -0.021 nan 4.420 nan 0.000 0.222 309 P C 0.890 177.872 177.300 -0.530 0.000 1.147 309 P CA 1.181 63.993 63.100 -0.480 0.000 0.790 309 P CB -0.369 31.045 31.700 -0.476 0.000 0.780 310 Y N -0.397 119.649 120.300 -0.423 0.000 2.220 310 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 310 Y C 2.713 177.997 175.900 -1.027 0.000 1.129 310 Y CA 0.233 57.897 58.100 -0.727 0.000 1.161 310 Y CB -1.144 36.623 38.460 -1.154 0.000 0.997 310 Y HN -0.150 nan 8.280 nan 0.000 0.522 311 L N -0.126 120.521 121.223 -0.960 0.000 2.017 311 L HA -0.213 4.127 4.340 0.000 0.000 0.208 311 L C 2.077 178.778 176.870 -0.281 0.000 1.073 311 L CA 1.244 55.663 54.840 -0.701 0.000 0.745 311 L CB -0.345 41.544 42.059 -0.284 0.000 0.894 311 L HN 0.178 nan 8.230 nan 0.000 0.432 312 I N 0.519 120.932 120.570 -0.263 0.000 2.226 312 I HA -0.262 3.908 4.170 0.000 0.000 0.245 312 I C 2.846 178.848 176.117 -0.191 0.000 1.100 312 I CA 1.553 62.729 61.300 -0.206 0.000 1.374 312 I CB -1.904 35.942 38.000 -0.256 0.000 1.057 312 I HN 0.362 nan 8.210 nan 0.000 0.413 313 A N 0.306 123.022 122.820 -0.173 0.000 1.933 313 A HA -0.231 4.089 4.320 0.000 0.000 0.218 313 A C 2.341 179.994 177.584 0.115 0.000 1.175 313 A CA 1.204 53.246 52.037 0.007 0.000 0.628 313 A CB -1.051 18.117 19.000 0.280 0.000 0.814 313 A HN 0.349 nan 8.150 nan 0.000 0.444 314 F N 0.522 120.434 119.950 -0.064 0.000 2.102 314 F HA -0.158 4.369 4.527 0.000 0.000 0.298 314 F C 2.056 177.820 175.800 -0.061 0.000 1.105 314 F CA 1.591 59.592 58.000 0.001 0.000 1.239 314 F CB -0.130 38.906 39.000 0.059 0.000 0.991 314 F HN 0.129 nan 8.300 nan 0.000 0.474 315 L N -0.673 120.614 121.223 0.108 0.000 2.021 315 L HA -0.299 4.041 4.340 0.000 0.000 0.215 315 L C 2.286 178.966 176.870 -0.317 0.000 1.074 315 L CA 1.296 56.022 54.840 -0.190 0.000 0.760 315 L CB -1.086 40.851 42.059 -0.204 0.000 0.889 315 L HN 0.036 nan 8.230 nan 0.000 0.433 316 V N -0.457 119.414 119.914 -0.071 0.000 2.427 316 V HA -0.257 3.863 4.120 0.000 0.000 0.248 316 V C 2.111 178.252 176.094 0.079 0.000 1.051 316 V CA 1.735 64.082 62.300 0.077 0.000 1.048 316 V CB -0.535 31.357 31.823 0.116 0.000 0.666 316 V HN 0.436 nan 8.190 nan 0.000 0.456 317 D N 0.125 120.535 120.400 0.017 0.000 2.117 317 D HA -0.103 4.537 4.640 0.000 0.000 0.198 317 D C 2.112 178.380 176.300 -0.054 0.000 0.982 317 D CA 1.302 55.280 54.000 -0.037 0.000 0.828 317 D CB -0.080 40.599 40.800 -0.201 0.000 0.967 317 D HN 0.395 nan 8.370 nan 0.000 0.464 318 I N 0.130 120.645 120.570 -0.092 0.000 2.179 318 I HA -0.294 3.876 4.170 0.000 0.000 0.242 318 I C 2.311 178.438 176.117 0.016 0.000 1.088 318 I CA 1.088 62.357 61.300 -0.051 0.000 1.357 318 I CB -0.386 37.570 38.000 -0.073 0.000 1.051 318 I HN 0.052 nan 8.210 nan 0.000 0.409 319 Y N 0.701 121.023 120.300 0.036 0.000 2.181 319 Y HA -0.313 4.237 4.550 0.000 0.000 0.288 319 Y C 2.746 178.635 175.900 -0.019 0.000 1.146 319 Y CA 1.256 59.360 58.100 0.006 0.000 1.164 319 Y CB -0.273 38.191 38.460 0.006 0.000 0.982 319 Y HN 0.227 nan 8.280 nan 0.000 0.515 320 E N 0.685 120.982 120.200 0.162 0.000 2.058 320 E HA -0.296 4.054 4.350 0.000 0.000 0.194 320 E C 1.613 178.238 176.600 0.042 0.000 0.997 320 E CA 1.825 58.283 56.400 0.096 0.000 0.801 320 E CB -0.155 29.606 29.700 0.102 0.000 0.746 320 E HN 0.377 nan 8.360 nan 0.000 0.450 321 D N -0.620 119.805 120.400 0.041 0.000 2.144 321 D HA -0.122 4.518 4.640 0.000 0.000 0.200 321 D C 2.050 178.350 176.300 0.000 0.000 0.978 321 D CA 1.165 55.178 54.000 0.022 0.000 0.833 321 D CB 0.035 40.849 40.800 0.024 0.000 0.961 321 D HN 0.223 nan 8.370 nan 0.000 0.470 322 M N -0.389 119.223 119.600 0.021 0.000 2.080 322 M HA -0.170 4.310 4.480 0.000 0.000 0.260 322 M C 2.221 178.475 176.300 -0.076 0.000 1.068 322 M CA 1.224 56.527 55.300 0.006 0.000 1.109 322 M CB -0.356 32.287 32.600 0.071 0.000 1.342 322 M HN 0.108 nan 8.290 nan 0.000 0.405 323 L N -0.580 120.546 121.223 -0.163 0.000 2.131 323 L HA -0.193 4.147 4.340 0.000 0.000 0.210 323 L C 2.310 178.892 176.870 -0.480 0.000 1.092 323 L CA 1.006 55.588 54.840 -0.431 0.000 0.759 323 L CB -0.581 41.035 42.059 -0.738 0.000 0.903 323 L HN 0.280 nan 8.230 nan 0.000 0.435 324 E N 0.390 120.453 120.200 -0.229 0.000 2.150 324 E HA -0.109 4.241 4.350 0.000 0.000 0.193 324 E C 1.009 177.602 176.600 -0.013 0.000 0.985 324 E CA 0.760 57.144 56.400 -0.027 0.000 0.814 324 E CB 0.193 29.917 29.700 0.040 0.000 0.752 324 E HN 0.370 nan 8.360 nan 0.000 0.466 325 N N 1.247 119.925 118.700 -0.037 0.000 2.451 325 N HA 0.034 4.774 4.740 0.000 0.000 0.264 325 N C -0.898 174.594 175.510 -0.030 0.000 1.167 325 N CA 0.021 53.057 53.050 -0.022 0.000 0.898 325 N CB 0.740 39.215 38.487 -0.020 0.000 1.176 325 N HN 0.107 nan 8.380 nan 0.000 0.507 326 Q N 0.366 120.140 119.800 -0.044 0.000 2.391 326 Q HA -0.199 4.141 4.340 0.000 0.000 0.366 326 Q C 0.292 176.272 176.000 -0.034 0.000 1.305 326 Q CA 0.290 56.069 55.803 -0.039 0.000 1.123 326 Q CB -1.484 27.245 28.738 -0.014 0.000 1.259 326 Q HN 0.615 nan 8.270 nan 0.000 0.307 327 C N -0.987 118.287 119.300 -0.043 0.000 2.470 327 C HA 0.488 4.948 4.460 0.000 0.000 0.350 327 C C 0.682 175.659 174.990 -0.022 0.000 1.341 327 C CA -1.178 57.825 59.018 -0.025 0.000 2.440 327 C CB 0.760 28.490 27.740 -0.017 0.000 2.295 327 C HN 0.543 nan 8.230 nan 0.000 0.645 328 D N 1.440 121.833 120.400 -0.013 0.000 2.399 328 D HA 0.134 4.774 4.640 0.000 0.000 0.241 328 D C 0.318 176.607 176.300 -0.019 0.000 1.133 328 D CA 0.853 54.845 54.000 -0.012 0.000 0.890 328 D CB 0.051 40.848 40.800 -0.005 0.000 1.201 328 D HN 0.684 nan 8.370 nan 0.000 0.432 329 N N 0.958 119.645 118.700 -0.022 0.000 2.758 329 N HA -0.207 4.533 4.740 0.000 0.000 0.248 329 N C 0.973 176.456 175.510 -0.046 0.000 1.076 329 N CA 0.526 53.557 53.050 -0.031 0.000 0.696 329 N CB -0.819 37.651 38.487 -0.030 0.000 0.979 329 N HN 0.435 nan 8.380 nan 0.000 0.550 330 K N 1.360 121.735 120.400 -0.042 0.000 2.030 330 K HA -0.223 4.097 4.320 0.000 0.000 0.222 330 K C 1.804 178.367 176.600 -0.062 0.000 1.056 330 K CA 2.394 58.649 56.287 -0.053 0.000 0.957 330 K CB -0.208 32.271 32.500 -0.034 0.000 0.727 330 K HN 0.529 nan 8.250 nan 0.000 0.452 331 E N -0.552 119.620 120.200 -0.048 0.000 2.106 331 E HA -0.198 4.152 4.350 0.000 0.000 0.192 331 E C 1.654 178.209 176.600 -0.074 0.000 0.984 331 E CA 1.380 57.750 56.400 -0.049 0.000 0.806 331 E CB -0.184 29.496 29.700 -0.034 0.000 0.750 331 E HN 0.412 nan 8.360 nan 0.000 0.458 332 D N 0.185 120.538 120.400 -0.078 0.000 2.123 332 D HA -0.183 4.457 4.640 0.000 0.000 0.196 332 D C 1.814 178.011 176.300 -0.173 0.000 0.992 332 D CA 1.133 55.073 54.000 -0.101 0.000 0.833 332 D CB -0.014 40.740 40.800 -0.078 0.000 0.954 332 D HN 0.160 nan 8.370 nan 0.000 0.455 333 I N 0.658 121.114 120.570 -0.190 0.000 2.202 333 I HA -0.185 3.985 4.170 0.000 0.000 0.242 333 I C 2.630 178.543 176.117 -0.339 0.000 1.091 333 I CA 0.671 61.774 61.300 -0.328 0.000 1.368 333 I CB -1.181 36.704 38.000 -0.192 0.000 1.058 333 I HN 0.255 nan 8.210 nan 0.000 0.410 334 L N 0.914 122.030 121.223 -0.179 0.000 1.990 334 L HA -0.301 4.039 4.340 0.000 0.000 0.213 334 L C 2.356 179.151 176.870 -0.126 0.000 1.072 334 L CA 1.847 56.620 54.840 -0.111 0.000 0.755 334 L CB -0.402 41.629 42.059 -0.047 0.000 0.889 334 L HN 0.338 nan 8.230 nan 0.000 0.432 335 N N -0.006 118.618 118.700 -0.127 0.000 2.223 335 N HA -0.186 4.554 4.740 0.000 0.000 0.185 335 N C 1.704 177.131 175.510 -0.139 0.000 1.016 335 N CA 1.132 54.117 53.050 -0.107 0.000 0.863 335 N CB -0.132 38.304 38.487 -0.085 0.000 0.983 335 N HN 0.378 nan 8.380 nan 0.000 0.429 336 K N 0.875 121.132 120.400 -0.239 0.000 2.026 336 K HA 0.009 4.329 4.320 0.000 0.000 0.208 336 K C 2.116 178.597 176.600 -0.198 0.000 1.048 336 K CA 1.266 57.384 56.287 -0.281 0.000 0.929 336 K CB -0.127 32.039 32.500 -0.557 0.000 0.713 336 K HN 0.105 nan 8.250 nan 0.000 0.439 337 A N 1.273 123.946 122.820 -0.246 0.000 1.877 337 A HA -0.156 4.164 4.320 0.000 0.000 0.216 337 A C 2.110 179.696 177.584 0.003 0.000 1.186 337 A CA 1.372 53.420 52.037 0.018 0.000 0.620 337 A CB -0.708 18.326 19.000 0.056 0.000 0.822 337 A HN 0.177 nan 8.150 nan 0.000 0.443 338 L N -0.907 120.295 121.223 -0.036 0.000 2.093 338 L HA -0.182 4.158 4.340 0.000 0.000 0.208 338 L C 2.656 179.504 176.870 -0.037 0.000 1.085 338 L CA 1.656 56.480 54.840 -0.028 0.000 0.755 338 L CB -0.498 41.542 42.059 -0.033 0.000 0.904 338 L HN 0.595 nan 8.230 nan 0.000 0.435 339 E N 0.744 120.916 120.200 -0.047 0.000 2.051 339 E HA -0.224 4.126 4.350 0.000 0.000 0.192 339 E C 2.361 178.925 176.600 -0.061 0.000 0.991 339 E CA 1.139 57.510 56.400 -0.048 0.000 0.799 339 E CB 0.007 29.679 29.700 -0.047 0.000 0.748 339 E HN 0.463 nan 8.360 nan 0.000 0.449 340 L N 0.285 121.474 121.223 -0.057 0.000 2.046 340 L HA -0.220 4.120 4.340 0.000 0.000 0.208 340 L C 2.809 179.551 176.870 -0.214 0.000 1.077 340 L CA 0.845 55.618 54.840 -0.112 0.000 0.747 340 L CB -0.464 41.559 42.059 -0.058 0.000 0.896 340 L HN 0.384 nan 8.230 nan 0.000 0.432 341 C N -0.150 119.061 119.300 -0.148 0.000 2.413 341 C HA -0.174 4.286 4.460 0.000 0.000 0.276 341 C C 2.784 177.712 174.990 -0.103 0.000 1.248 341 C CA 0.964 59.902 59.018 -0.133 0.000 1.742 341 C CB -0.564 27.193 27.740 0.028 0.000 2.017 341 C HN 0.500 nan 8.230 nan 0.000 0.481 342 E N 0.935 121.093 120.200 -0.070 0.000 2.072 342 E HA -0.070 4.281 4.350 0.000 0.000 0.190 342 E C 1.888 178.443 176.600 -0.076 0.000 0.982 342 E CA 1.088 57.461 56.400 -0.046 0.000 0.803 342 E CB -0.396 29.285 29.700 -0.031 0.000 0.755 342 E HN 0.582 nan 8.360 nan 0.000 0.453 343 I N 0.179 120.683 120.570 -0.110 0.000 2.208 343 I HA -0.318 3.852 4.170 0.000 0.000 0.245 343 I C 2.225 178.243 176.117 -0.166 0.000 1.097 343 I CA 1.004 62.232 61.300 -0.121 0.000 1.363 343 I CB -0.263 37.662 38.000 -0.125 0.000 1.051 343 I HN 0.162 nan 8.210 nan 0.000 0.413 344 L N 0.301 121.347 121.223 -0.294 0.000 2.017 344 L HA -0.202 4.138 4.340 0.000 0.000 0.208 344 L C 2.830 179.605 176.870 -0.159 0.000 1.073 344 L CA 1.475 56.064 54.840 -0.418 0.000 0.745 344 L CB -0.722 40.660 42.059 -1.128 0.000 0.894 344 L HN 0.231 nan 8.230 nan 0.000 0.432 345 A N -0.534 122.256 122.820 -0.049 0.000 1.933 345 A HA -0.156 4.164 4.320 0.000 0.000 0.218 345 A C 2.300 179.921 177.584 0.063 0.000 1.175 345 A CA 1.452 53.561 52.037 0.120 0.000 0.628 345 A CB -0.184 18.905 19.000 0.148 0.000 0.814 345 A HN 0.241 nan 8.150 nan 0.000 0.444 346 K N -1.481 118.925 120.400 0.010 0.000 2.308 346 K HA 0.079 4.399 4.320 0.000 0.000 0.197 346 K C 1.604 178.200 176.600 -0.006 0.000 1.049 346 K CA 1.164 57.454 56.287 0.006 0.000 0.991 346 K CB 0.473 32.969 32.500 -0.006 0.000 0.836 346 K HN 0.748 nan 8.250 nan 0.000 0.500 347 E N -0.103 120.081 120.200 -0.026 0.000 2.940 347 E HA 0.028 4.379 4.350 0.000 0.000 0.203 347 E C 1.203 177.778 176.600 -0.041 0.000 0.995 347 E CA 0.104 56.485 56.400 -0.032 0.000 1.396 347 E CB 0.528 30.203 29.700 -0.041 0.000 1.310 347 E HN -0.158 nan 8.360 nan 0.000 0.613 348 K N 0.368 120.724 120.400 -0.073 0.000 2.323 348 K HA 0.069 4.389 4.320 0.000 0.000 0.197 348 K C -0.291 176.264 176.600 -0.076 0.000 1.043 348 K CA 0.878 57.109 56.287 -0.093 0.000 0.997 348 K CB 0.649 33.061 32.500 -0.147 0.000 0.807 348 K HN -0.048 nan 8.250 nan 0.000 0.497 349 D N -1.061 119.321 120.400 -0.029 0.000 3.256 349 D HA 0.013 4.653 4.640 0.000 0.000 0.332 349 D C 0.362 176.762 176.300 0.168 0.000 1.327 349 D CA 0.103 54.150 54.000 0.078 0.000 0.735 349 D CB 0.134 41.037 40.800 0.172 0.000 1.280 349 D HN 0.085 nan 8.370 nan 0.000 0.572 350 T N -1.842 112.770 114.554 0.096 0.000 2.962 350 T HA -0.150 4.200 4.350 0.000 0.000 0.270 350 T C 1.986 176.751 174.700 0.110 0.000 1.088 350 T CA 0.449 62.611 62.100 0.104 0.000 1.127 350 T CB -0.142 68.759 68.868 0.056 0.000 0.883 350 T HN 0.227 nan 8.240 nan 0.000 0.493 351 I N 1.295 121.922 120.570 0.095 0.000 2.335 351 I HA 0.004 4.174 4.170 0.000 0.000 0.251 351 I C 2.078 178.245 176.117 0.083 0.000 1.129 351 I CA 1.174 62.517 61.300 0.072 0.000 1.402 351 I CB -0.206 37.826 38.000 0.054 0.000 1.069 351 I HN 0.112 nan 8.210 nan 0.000 0.424 352 R N 0.274 120.861 120.500 0.145 0.000 2.586 352 R HA 0.068 4.409 4.340 0.000 0.000 0.306 352 R C 1.841 178.277 176.300 0.228 0.000 1.079 352 R CA -0.031 56.144 56.100 0.125 0.000 1.083 352 R CB -0.022 30.305 30.300 0.044 0.000 1.306 352 R HN 0.431 nan 8.270 nan 0.000 0.567 353 K N 0.458 120.987 120.400 0.216 0.000 2.074 353 K HA -0.180 4.140 4.320 0.000 0.000 0.209 353 K C 0.926 177.631 176.600 0.176 0.000 1.048 353 K CA 1.253 57.672 56.287 0.220 0.000 0.926 353 K CB 0.083 32.665 32.500 0.137 0.000 0.713 353 K HN 0.043 nan 8.250 nan 0.000 0.444 354 E N 0.372 120.641 120.200 0.117 0.000 2.150 354 E HA -0.182 4.168 4.350 0.000 0.000 0.193 354 E C 1.910 178.574 176.600 0.108 0.000 0.985 354 E CA 1.079 57.535 56.400 0.093 0.000 0.814 354 E CB -0.343 29.389 29.700 0.054 0.000 0.752 354 E HN 0.521 nan 8.360 nan 0.000 0.466 355 Y N -0.398 119.857 120.300 -0.074 0.000 2.184 355 Y HA -0.180 4.370 4.550 0.000 0.000 0.290 355 Y C 1.988 177.833 175.900 -0.092 0.000 1.129 355 Y CA 1.497 59.494 58.100 -0.172 0.000 1.144 355 Y CB -0.651 37.550 38.460 -0.433 0.000 0.995 355 Y HN -0.013 nan 8.280 nan 0.000 0.513 356 W N 0.625 121.946 121.300 0.036 0.000 2.374 356 W HA -0.092 4.568 4.660 0.000 0.000 0.288 356 W C 2.460 178.927 176.519 -0.085 0.000 1.218 356 W CA 0.995 58.292 57.345 -0.079 0.000 1.245 356 W CB -0.132 29.346 29.460 0.030 0.000 1.126 356 W HN -0.098 nan 8.180 nan 0.000 0.545 357 R N -0.922 119.684 120.500 0.178 0.000 2.090 357 R HA -0.158 4.182 4.340 0.000 0.000 0.228 357 R C 2.067 178.396 176.300 0.049 0.000 1.110 357 R CA 1.486 57.647 56.100 0.102 0.000 0.973 357 R CB -0.876 29.481 30.300 0.095 0.000 0.869 357 R HN 0.277 nan 8.270 nan 0.000 0.440 358 Y N 1.510 121.763 120.300 -0.078 0.000 2.181 358 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 358 Y C 1.932 177.741 175.900 -0.151 0.000 1.146 358 Y CA 1.311 59.343 58.100 -0.114 0.000 1.164 358 Y CB -0.054 38.327 38.460 -0.132 0.000 0.982 358 Y HN -0.112 nan 8.280 nan 0.000 0.515 359 I N 0.560 120.931 120.570 -0.331 0.000 2.226 359 I HA -0.220 3.950 4.170 0.000 0.000 0.245 359 I C 2.678 178.669 176.117 -0.210 0.000 1.100 359 I CA 1.589 62.672 61.300 -0.360 0.000 1.374 359 I CB -1.979 35.885 38.000 -0.227 0.000 1.057 359 I HN 0.446 nan 8.210 nan 0.000 0.413 360 G N 0.714 109.461 108.800 -0.089 0.000 2.446 360 G HA2 -0.250 3.711 3.960 0.000 0.000 0.217 360 G HA3 -0.250 3.711 3.960 0.000 0.000 0.217 360 G C 1.927 176.768 174.900 -0.098 0.000 1.168 360 G CA 0.400 45.471 45.100 -0.049 0.000 0.771 360 G HN 0.308 nan 8.290 nan 0.000 0.551 361 R N 0.048 120.465 120.500 -0.138 0.000 2.075 361 R HA -0.025 4.315 4.340 0.000 0.000 0.232 361 R C 2.943 179.118 176.300 -0.208 0.000 1.126 361 R CA 1.281 57.295 56.100 -0.142 0.000 0.963 361 R CB -0.481 29.750 30.300 -0.116 0.000 0.858 361 R HN 0.409 nan 8.270 nan 0.000 0.435 362 S N 0.902 116.384 115.700 -0.363 0.000 2.359 362 S HA -0.102 4.368 4.470 0.000 0.000 0.224 362 S C 1.970 176.432 174.600 -0.230 0.000 1.035 362 S CA 1.091 59.064 58.200 -0.377 0.000 1.018 362 S CB -0.140 62.695 63.200 -0.609 0.000 0.876 362 S HN 0.210 nan 8.310 nan 0.000 0.448 363 L N 0.983 122.116 121.223 -0.150 0.000 2.027 363 L HA -0.104 4.236 4.340 0.000 0.000 0.206 363 L C 3.109 179.951 176.870 -0.047 0.000 1.074 363 L CA 1.259 56.083 54.840 -0.027 0.000 0.745 363 L CB -0.680 41.407 42.059 0.048 0.000 0.898 363 L HN 0.355 nan 8.230 nan 0.000 0.433 364 Q N -0.353 119.409 119.800 -0.063 0.000 2.030 364 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 364 Q C 2.488 178.441 176.000 -0.079 0.000 0.986 364 Q CA 2.207 57.979 55.803 -0.053 0.000 0.843 364 Q CB -0.422 28.284 28.738 -0.054 0.000 0.904 364 Q HN 0.425 nan 8.270 nan 0.000 0.420 365 S N 0.669 116.301 115.700 -0.112 0.000 2.400 365 S HA -0.155 4.315 4.470 0.000 0.000 0.232 365 S C 1.635 176.144 174.600 -0.151 0.000 1.025 365 S CA 1.754 59.884 58.200 -0.116 0.000 0.993 365 S CB 0.019 63.147 63.200 -0.120 0.000 0.808 365 S HN 0.482 nan 8.310 nan 0.000 0.478 366 K N -1.896 118.350 120.400 -0.257 0.000 2.373 366 K HA 0.213 4.533 4.320 0.000 0.000 0.200 366 K C 0.687 177.028 176.600 -0.432 0.000 1.054 366 K CA 0.022 56.084 56.287 -0.374 0.000 1.065 366 K CB 0.024 32.237 32.500 -0.477 0.000 0.886 366 K HN 0.349 nan 8.250 nan 0.000 0.546 367 H N 1.030 120.080 119.070 -0.034 0.000 3.058 367 H HA 0.160 4.716 4.556 0.000 0.000 0.266 367 H C 0.252 175.562 175.328 -0.031 0.000 1.135 367 H CA -0.095 55.936 56.048 -0.029 0.000 1.174 367 H CB 0.788 30.534 29.762 -0.027 0.000 1.581 367 H HN 0.239 nan 8.280 nan 0.000 0.553 368 S N 1.373 117.100 115.700 0.044 0.000 2.600 368 S HA 0.050 4.520 4.470 0.000 0.000 0.265 368 S C 1.678 176.287 174.600 0.014 0.000 1.325 368 S CA -0.553 57.658 58.200 0.019 0.000 1.002 368 S CB 1.710 64.906 63.200 -0.006 0.000 0.921 368 S HN 0.563 nan 8.310 nan 0.000 0.554 369 R N 0.572 121.075 120.500 0.005 0.000 2.193 369 R HA -0.012 4.328 4.340 0.000 0.000 0.229 369 R C 0.973 177.272 176.300 -0.001 0.000 1.110 369 R CA 1.325 57.426 56.100 0.002 0.000 0.988 369 R CB -0.364 29.934 30.300 -0.004 0.000 0.871 369 R HN 0.609 nan 8.270 nan 0.000 0.458 370 E N 0.844 121.041 120.200 -0.006 0.000 2.478 370 E HA 0.050 4.400 4.350 0.000 0.000 0.194 370 E C 1.610 178.202 176.600 -0.012 0.000 1.045 370 E CA 0.372 56.767 56.400 -0.009 0.000 0.868 370 E CB 0.291 29.984 29.700 -0.012 0.000 0.885 370 E HN 0.340 nan 8.360 nan 0.000 0.505 371 S N 1.811 117.503 115.700 -0.013 0.000 2.374 371 S HA -0.169 4.301 4.470 0.000 0.000 0.227 371 S C 1.491 176.080 174.600 -0.018 0.000 1.037 371 S CA 1.753 59.939 58.200 -0.023 0.000 1.024 371 S CB -0.122 63.060 63.200 -0.030 0.000 0.861 371 S HN 0.463 nan 8.310 nan 0.000 0.456 372 D N 0.094 120.489 120.400 -0.008 0.000 2.349 372 D HA 0.002 4.642 4.640 0.000 0.000 0.214 372 D C 0.110 176.406 176.300 -0.006 0.000 1.063 372 D CA -0.052 53.944 54.000 -0.006 0.000 0.847 372 D CB -0.103 40.697 40.800 0.001 0.000 0.933 372 D HN 0.191 nan 8.370 nan 0.000 0.513 373 I N 2.859 123.425 120.570 -0.007 0.000 2.452 373 I HA 0.202 4.372 4.170 0.000 0.000 0.287 373 I C -1.867 174.245 176.117 -0.007 0.000 1.079 373 I CA -1.971 59.326 61.300 -0.006 0.000 1.387 373 I CB 0.057 38.053 38.000 -0.006 0.000 1.404 373 I HN -0.183 nan 8.210 nan 0.000 0.522 374 P HA 0.093 nan 4.420 nan 0.000 0.268 374 P C 0.661 177.957 177.300 -0.007 0.000 1.208 374 P CA -0.186 62.910 63.100 -0.006 0.000 0.777 374 P CB 0.709 32.406 31.700 -0.005 0.000 0.875 375 A N 2.107 124.923 122.820 -0.007 0.000 1.978 375 A HA -0.189 4.131 4.320 0.000 0.000 0.220 375 A C 2.082 179.662 177.584 -0.006 0.000 1.170 375 A CA 2.124 54.157 52.037 -0.007 0.000 0.636 375 A CB -1.514 17.482 19.000 -0.007 0.000 0.810 375 A HN 0.628 nan 8.150 nan 0.000 0.448 376 S N -0.596 115.101 115.700 -0.005 0.000 2.402 376 S HA 0.024 4.494 4.470 0.000 0.000 0.229 376 S C 1.045 175.642 174.600 -0.004 0.000 1.021 376 S CA 0.612 58.809 58.200 -0.004 0.000 0.974 376 S CB -1.050 62.148 63.200 -0.004 0.000 0.800 376 S HN 0.215 nan 8.310 nan 0.000 0.484 377 V N 0.000 119.911 119.914 -0.005 0.000 2.409 377 V HA 0.000 4.120 4.120 0.000 0.000 0.244 377 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 377 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556