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 2lzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.813 176.300 -0.812 0.000 1.140 1 M CA 0.000 54.787 55.300 -0.855 0.000 0.988 1 M CB 0.000 31.691 32.600 -1.514 0.000 1.302 2 N N 2.188 120.515 118.700 -0.622 0.000 2.774 2 N HA 0.480 5.218 4.740 -0.002 0.000 0.264 2 N C -0.084 175.296 175.510 -0.216 0.000 1.415 2 N CA -0.881 52.019 53.050 -0.251 0.000 0.815 2 N CB 0.524 38.986 38.487 -0.042 0.000 1.514 2 N HN 0.613 nan 8.380 nan 0.000 0.523 3 I N -0.293 120.235 120.570 -0.070 0.000 2.194 3 I HA -0.100 4.069 4.170 -0.002 0.000 0.246 3 I C 1.109 177.053 176.117 -0.289 0.000 1.093 3 I CA 1.525 62.713 61.300 -0.187 0.000 1.355 3 I CB -0.503 37.329 38.000 -0.279 0.000 1.046 3 I HN 0.620 nan 8.210 nan 0.000 0.413 4 F N 0.721 120.565 119.950 -0.175 0.000 2.146 4 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 4 F C 2.467 178.282 175.800 0.026 0.000 1.096 4 F CA 1.583 59.502 58.000 -0.136 0.000 1.275 4 F CB -0.710 38.179 39.000 -0.185 0.000 1.008 4 F HN 0.099 nan 8.300 nan 0.000 0.480 5 E N -0.025 120.230 120.200 0.091 0.000 2.110 5 E HA -0.253 4.096 4.350 -0.002 0.000 0.193 5 E C 2.195 178.738 176.600 -0.096 0.000 0.988 5 E CA 1.307 57.696 56.400 -0.019 0.000 0.804 5 E CB -0.283 29.330 29.700 -0.144 0.000 0.745 5 E HN 0.421 nan 8.360 nan 0.000 0.458 6 M N 0.664 120.124 119.600 -0.233 0.000 2.086 6 M HA -0.178 4.301 4.480 -0.002 0.000 0.261 6 M C 2.061 178.282 176.300 -0.132 0.000 1.067 6 M CA 1.543 56.630 55.300 -0.355 0.000 1.116 6 M CB 0.018 32.376 32.600 -0.403 0.000 1.348 6 M HN 0.128 nan 8.290 nan 0.000 0.407 7 L N -0.063 121.118 121.223 -0.071 0.000 2.217 7 L HA -0.151 4.188 4.340 -0.002 0.000 0.211 7 L C 2.598 179.464 176.870 -0.007 0.000 1.107 7 L CA 1.107 55.917 54.840 -0.050 0.000 0.783 7 L CB -0.502 41.452 42.059 -0.175 0.000 0.919 7 L HN 0.419 nan 8.230 nan 0.000 0.442 8 R N 0.322 120.859 120.500 0.061 0.000 2.193 8 R HA -0.070 4.269 4.340 -0.002 0.000 0.213 8 R C 1.966 178.265 176.300 -0.001 0.000 1.055 8 R CA 1.053 57.136 56.100 -0.028 0.000 0.995 8 R CB -0.278 30.017 30.300 -0.008 0.000 0.893 8 R HN 0.250 nan 8.270 nan 0.000 0.459 9 I N 1.263 121.865 120.570 0.053 0.000 2.233 9 I HA -0.200 3.969 4.170 -0.002 0.000 0.243 9 I C 1.392 177.572 176.117 0.106 0.000 1.093 9 I CA 1.358 62.717 61.300 0.099 0.000 1.380 9 I CB -0.148 37.975 38.000 0.204 0.000 1.067 9 I HN 0.184 nan 8.210 nan 0.000 0.413 10 D N 0.266 120.750 120.400 0.141 0.000 2.183 10 D HA -0.122 4.517 4.640 -0.002 0.000 0.203 10 D C 2.050 178.407 176.300 0.096 0.000 0.969 10 D CA 1.021 55.105 54.000 0.140 0.000 0.842 10 D CB 0.005 40.923 40.800 0.196 0.000 0.957 10 D HN 0.338 nan 8.370 nan 0.000 0.484 11 E N -0.160 120.073 120.200 0.056 0.000 2.290 11 E HA 0.235 4.584 4.350 -0.002 0.000 0.197 11 E C 1.326 177.937 176.600 0.018 0.000 0.948 11 E CA 0.544 56.987 56.400 0.072 0.000 0.895 11 E CB 0.848 30.588 29.700 0.067 0.000 0.865 11 E HN 0.183 nan 8.360 nan 0.000 0.486 12 G N 1.438 110.218 108.800 -0.034 0.000 2.760 12 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.246 12 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.246 12 G C -1.136 173.711 174.900 -0.090 0.000 1.359 12 G CA -0.196 44.864 45.100 -0.066 0.000 0.861 12 G HN 0.148 nan 8.290 nan 0.000 0.541 13 L N 0.283 121.451 121.223 -0.092 0.000 2.439 13 L HA 0.861 5.200 4.340 -0.002 0.000 0.270 13 L C -0.165 176.662 176.870 -0.072 0.000 0.972 13 L CA -0.747 54.051 54.840 -0.070 0.000 0.836 13 L CB 1.563 43.587 42.059 -0.058 0.000 1.255 13 L HN 0.772 nan 8.230 nan 0.000 0.404 14 R N 5.922 126.403 120.500 -0.030 0.000 2.532 14 R HA 0.448 4.787 4.340 -0.002 0.000 0.297 14 R C -0.136 176.224 176.300 0.100 0.000 0.984 14 R CA -0.630 55.457 56.100 -0.023 0.000 0.884 14 R CB 1.918 32.097 30.300 -0.201 0.000 1.182 14 R HN 0.748 nan 8.270 nan 0.000 0.442 15 L N 0.980 122.244 121.223 0.068 0.000 2.567 15 L HA 0.186 4.524 4.340 -0.002 0.000 0.225 15 L C 0.504 177.425 176.870 0.086 0.000 1.119 15 L CA 0.483 55.366 54.840 0.071 0.000 0.871 15 L CB -0.012 42.069 42.059 0.038 0.000 1.036 15 L HN 0.314 nan 8.230 nan 0.000 0.459 16 K N 0.660 121.129 120.400 0.115 0.000 2.259 16 K HA 0.452 4.771 4.320 -0.002 0.000 0.249 16 K C -0.290 176.425 176.600 0.192 0.000 0.942 16 K CA -0.585 55.773 56.287 0.118 0.000 0.816 16 K CB 1.495 34.050 32.500 0.090 0.000 1.155 16 K HN -0.140 nan 8.250 nan 0.000 0.428 17 I N 5.059 125.710 120.570 0.135 0.000 2.845 17 I HA -0.033 4.136 4.170 -0.002 0.000 0.296 17 I C -0.143 176.123 176.117 0.248 0.000 1.216 17 I CA 0.546 61.927 61.300 0.136 0.000 1.438 17 I CB -0.093 37.926 38.000 0.032 0.000 1.342 17 I HN 0.640 nan 8.210 nan 0.000 0.577 18 Y N 3.907 124.312 120.300 0.174 0.000 2.644 18 Y HA 0.662 5.211 4.550 -0.002 0.000 0.338 18 Y C -1.281 174.723 175.900 0.173 0.000 1.119 18 Y CA -1.609 56.585 58.100 0.157 0.000 1.060 18 Y CB 0.943 39.456 38.460 0.090 0.000 1.294 18 Y HN 0.284 nan 8.280 nan 0.000 0.472 19 K N 1.561 122.076 120.400 0.192 0.000 2.159 19 K HA 0.255 4.574 4.320 -0.002 0.000 0.266 19 K C -1.178 175.499 176.600 0.129 0.000 0.975 19 K CA -0.849 55.436 56.287 -0.003 0.000 0.865 19 K CB 1.301 33.730 32.500 -0.120 0.000 1.087 19 K HN 0.649 nan 8.250 nan 0.000 0.446 20 D N 0.667 121.074 120.400 0.012 0.000 2.307 20 D HA -0.080 4.559 4.640 -0.002 0.000 0.234 20 D C 0.955 177.274 176.300 0.032 0.000 1.308 20 D CA 0.783 54.822 54.000 0.065 0.000 0.886 20 D CB 0.576 41.363 40.800 -0.022 0.000 1.202 20 D HN 0.432 nan 8.370 nan 0.000 0.479 21 T N 0.075 114.656 114.554 0.044 0.000 2.881 21 T HA -0.131 4.218 4.350 -0.002 0.000 0.270 21 T C 1.356 176.009 174.700 -0.079 0.000 1.068 21 T CA 1.023 63.125 62.100 0.003 0.000 1.131 21 T CB -0.096 68.790 68.868 0.029 0.000 0.871 21 T HN 0.365 nan 8.240 nan 0.000 0.479 22 E N -0.243 119.863 120.200 -0.156 0.000 2.478 22 E HA 0.216 4.565 4.350 -0.002 0.000 0.194 22 E C 1.398 177.624 176.600 -0.624 0.000 1.045 22 E CA 0.147 56.321 56.400 -0.376 0.000 0.868 22 E CB 0.097 29.587 29.700 -0.351 0.000 0.885 22 E HN 0.508 nan 8.360 nan 0.000 0.505 23 G N 0.531 109.081 108.800 -0.417 0.000 2.141 23 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.242 23 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.242 23 G C -0.251 174.411 174.900 -0.397 0.000 0.982 23 G CA -0.057 44.821 45.100 -0.370 0.000 0.662 23 G HN 0.286 nan 8.290 nan 0.000 0.527 24 Y N -0.725 119.469 120.300 -0.175 0.000 2.320 24 Y HA 0.573 5.122 4.550 -0.002 0.000 0.324 24 Y C 0.964 176.729 175.900 -0.225 0.000 1.190 24 Y CA -1.394 56.582 58.100 -0.207 0.000 1.215 24 Y CB 0.826 39.223 38.460 -0.105 0.000 1.221 24 Y HN 0.153 nan 8.280 nan 0.000 0.486 25 Y N 1.806 122.161 120.300 0.092 0.000 2.569 25 Y HA 0.157 4.705 4.550 -0.002 0.000 0.332 25 Y C 0.387 176.202 175.900 -0.142 0.000 1.120 25 Y CA 0.278 58.351 58.100 -0.045 0.000 1.416 25 Y CB 0.477 38.929 38.460 -0.013 0.000 1.210 25 Y HN 0.560 nan 8.280 nan 0.000 0.528 26 T N 4.741 119.192 114.554 -0.172 0.000 2.841 26 T HA 0.673 5.022 4.350 -0.002 0.000 0.296 26 T C -1.313 173.137 174.700 -0.418 0.000 1.166 26 T CA -0.749 61.125 62.100 -0.377 0.000 1.007 26 T CB 2.179 70.622 68.868 -0.708 0.000 1.253 26 T HN 0.522 nan 8.240 nan 0.000 0.511 27 I N -0.409 120.088 120.570 -0.121 0.000 2.984 27 I HA 0.567 4.736 4.170 -0.002 0.000 0.303 27 I C 0.394 176.677 176.117 0.276 0.000 1.381 27 I CA 0.354 61.737 61.300 0.138 0.000 0.988 27 I CB 1.649 39.721 38.000 0.120 0.000 1.307 27 I HN 0.960 nan 8.210 nan 0.000 0.460 28 G N 4.831 113.808 108.800 0.294 0.000 2.514 28 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.265 28 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.265 28 G C -0.212 174.781 174.900 0.155 0.000 1.150 28 G CA 0.158 45.367 45.100 0.182 0.000 0.959 28 G HN 0.724 nan 8.290 nan 0.000 0.556 29 I N 2.850 123.453 120.570 0.054 0.000 2.234 29 I HA 0.475 4.644 4.170 -0.002 0.000 0.287 29 I C 1.442 177.660 176.117 0.168 0.000 1.131 29 I CA 0.952 62.190 61.300 -0.103 0.000 1.335 29 I CB 0.193 37.758 38.000 -0.725 0.000 1.511 29 I HN 1.865 nan 8.210 nan 0.000 0.588 30 G N 2.453 111.428 108.800 0.292 0.000 2.221 30 G HA2 -0.353 3.605 3.960 -0.002 0.000 0.265 30 G HA3 -0.353 3.605 3.960 -0.002 0.000 0.265 30 G C 0.186 175.215 174.900 0.215 0.000 1.041 30 G CA -0.023 45.283 45.100 0.343 0.000 0.807 30 G HN 0.731 nan 8.290 nan 0.000 0.502 31 H N -0.332 118.814 119.070 0.127 0.000 3.067 31 H HA 0.500 5.055 4.556 -0.002 0.000 0.265 31 H C 0.781 176.096 175.328 -0.022 0.000 1.234 31 H CA -0.766 55.305 56.048 0.038 0.000 1.452 31 H CB 0.200 30.006 29.762 0.073 0.000 1.527 31 H HN 0.396 nan 8.280 nan 0.000 0.486 32 L N 5.401 126.377 121.223 -0.411 0.000 2.513 32 L HA 0.043 4.382 4.340 -0.002 0.000 0.272 32 L C -0.147 176.544 176.870 -0.298 0.000 1.187 32 L CA 0.504 55.177 54.840 -0.279 0.000 0.895 32 L CB 0.305 42.212 42.059 -0.252 0.000 1.147 32 L HN 0.822 nan 8.230 nan 0.000 0.483 33 L N 3.093 124.261 121.223 -0.092 0.000 2.200 33 L HA 0.260 4.599 4.340 -0.002 0.000 0.200 33 L C 0.846 177.697 176.870 -0.033 0.000 1.072 33 L CA 0.647 55.482 54.840 -0.008 0.000 0.787 33 L CB -0.085 42.007 42.059 0.054 0.000 0.957 33 L HN 0.769 nan 8.230 nan 0.000 0.459 34 T N -1.734 112.808 114.554 -0.020 0.000 2.885 34 T HA 0.231 4.580 4.350 -0.002 0.000 0.322 34 T C -0.250 174.382 174.700 -0.113 0.000 1.387 34 T CA -0.636 61.437 62.100 -0.046 0.000 1.041 34 T CB 1.680 70.561 68.868 0.022 0.000 1.287 34 T HN -0.029 nan 8.240 nan 0.000 0.491 35 K N 1.147 121.399 120.400 -0.247 0.000 2.404 35 K HA 0.178 4.497 4.320 -0.002 0.000 0.194 35 K C 0.832 177.393 176.600 -0.066 0.000 1.023 35 K CA -0.087 55.911 56.287 -0.481 0.000 1.094 35 K CB 0.375 32.475 32.500 -0.667 0.000 0.841 35 K HN 0.448 nan 8.250 nan 0.000 0.523 36 S N 1.939 117.655 115.700 0.027 0.000 2.549 36 S HA 0.107 4.576 4.470 -0.002 0.000 0.279 36 S C -1.717 173.004 174.600 0.201 0.000 1.321 36 S CA -1.417 56.841 58.200 0.097 0.000 1.054 36 S CB 0.797 64.040 63.200 0.072 0.000 0.899 36 S HN -0.035 nan 8.310 nan 0.000 0.497 37 P HA 0.054 nan 4.420 nan 0.000 0.230 37 P C -0.278 177.208 177.300 0.309 0.000 1.158 37 P CA 0.322 63.536 63.100 0.190 0.000 0.769 37 P CB -0.203 31.560 31.700 0.106 0.000 0.807 38 S N 0.528 116.366 115.700 0.230 0.000 2.513 38 S HA 0.213 4.682 4.470 -0.002 0.000 0.276 38 S C 1.122 175.721 174.600 -0.002 0.000 1.254 38 S CA -0.716 57.567 58.200 0.138 0.000 1.053 38 S CB 1.094 64.322 63.200 0.046 0.000 0.958 38 S HN -0.041 nan 8.310 nan 0.000 0.491 39 L N 2.274 123.415 121.223 -0.136 0.000 2.265 39 L HA -0.144 4.195 4.340 -0.002 0.000 0.215 39 L C 1.457 178.152 176.870 -0.292 0.000 1.117 39 L CA 1.165 55.693 54.840 -0.520 0.000 0.782 39 L CB -0.354 41.561 42.059 -0.241 0.000 0.914 39 L HN 0.679 nan 8.230 nan 0.000 0.441 40 N N 0.136 118.757 118.700 -0.132 0.000 2.250 40 N HA -0.083 4.656 4.740 -0.002 0.000 0.181 40 N C 1.833 177.295 175.510 -0.080 0.000 1.017 40 N CA 1.272 54.268 53.050 -0.089 0.000 0.866 40 N CB -0.011 38.450 38.487 -0.044 0.000 0.985 40 N HN 0.329 nan 8.380 nan 0.000 0.429 41 A N 1.131 123.914 122.820 -0.060 0.000 1.972 41 A HA 0.015 4.334 4.320 -0.002 0.000 0.219 41 A C 2.342 179.891 177.584 -0.059 0.000 1.169 41 A CA 1.794 53.810 52.037 -0.036 0.000 0.635 41 A CB -0.557 18.444 19.000 0.001 0.000 0.810 41 A HN 0.316 nan 8.150 nan 0.000 0.446 42 A N -0.449 122.292 122.820 -0.131 0.000 1.897 42 A HA -0.076 4.243 4.320 -0.002 0.000 0.215 42 A C 2.071 179.582 177.584 -0.121 0.000 1.181 42 A CA 1.950 53.894 52.037 -0.154 0.000 0.620 42 A CB -0.359 18.410 19.000 -0.385 0.000 0.821 42 A HN 0.417 nan 8.150 nan 0.000 0.443 43 K N 0.023 120.337 120.400 -0.143 0.000 2.097 43 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 43 K C 2.391 178.961 176.600 -0.051 0.000 1.049 43 K CA 1.455 57.688 56.287 -0.090 0.000 0.933 43 K CB -0.220 32.228 32.500 -0.087 0.000 0.717 43 K HN 0.514 nan 8.250 nan 0.000 0.442 44 S N 0.293 115.965 115.700 -0.047 0.000 2.406 44 S HA -0.101 4.368 4.470 -0.002 0.000 0.228 44 S C 1.692 176.282 174.600 -0.017 0.000 1.020 44 S CA 0.888 59.071 58.200 -0.028 0.000 0.965 44 S CB -0.154 63.030 63.200 -0.026 0.000 0.798 44 S HN 0.187 nan 8.310 nan 0.000 0.488 45 E N 0.995 121.187 120.200 -0.015 0.000 2.106 45 E HA -0.053 4.296 4.350 -0.002 0.000 0.192 45 E C 2.042 178.651 176.600 0.014 0.000 0.984 45 E CA 0.814 57.216 56.400 0.005 0.000 0.806 45 E CB -0.630 29.077 29.700 0.011 0.000 0.750 45 E HN 0.511 nan 8.360 nan 0.000 0.458 46 L N 1.839 123.064 121.223 0.004 0.000 2.017 46 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 46 L C 1.512 178.378 176.870 -0.007 0.000 1.073 46 L CA 1.966 56.809 54.840 0.004 0.000 0.745 46 L CB -0.505 41.551 42.059 -0.005 0.000 0.894 46 L HN -0.089 nan 8.230 nan 0.000 0.432 47 D N -0.487 119.906 120.400 -0.011 0.000 2.144 47 D HA -0.212 4.426 4.640 -0.002 0.000 0.199 47 D C 2.144 178.439 176.300 -0.008 0.000 0.984 47 D CA 1.342 55.336 54.000 -0.011 0.000 0.834 47 D CB -0.091 40.701 40.800 -0.012 0.000 0.955 47 D HN 0.417 nan 8.370 nan 0.000 0.465 48 K N 0.546 120.943 120.400 -0.005 0.000 2.097 48 K HA -0.052 4.267 4.320 -0.002 0.000 0.205 48 K C 1.945 178.544 176.600 -0.002 0.000 1.050 48 K CA 1.201 57.486 56.287 -0.002 0.000 0.938 48 K CB -0.007 32.494 32.500 0.001 0.000 0.718 48 K HN 0.028 nan 8.250 nan 0.000 0.442 49 A N 1.029 123.846 122.820 -0.003 0.000 1.930 49 A HA -0.088 4.230 4.320 -0.002 0.000 0.217 49 A C 1.931 179.492 177.584 -0.039 0.000 1.175 49 A CA 1.166 53.190 52.037 -0.021 0.000 0.627 49 A CB -0.268 18.712 19.000 -0.033 0.000 0.815 49 A HN 0.302 nan 8.150 nan 0.000 0.443 50 I N -1.668 118.883 120.570 -0.032 0.000 2.867 50 I HA 0.145 4.314 4.170 -0.002 0.000 0.265 50 I C 1.749 177.857 176.117 -0.016 0.000 1.162 50 I CA 1.228 62.512 61.300 -0.027 0.000 1.471 50 I CB -1.312 36.675 38.000 -0.023 0.000 1.123 50 I HN 0.532 nan 8.210 nan 0.000 0.440 51 G N 2.763 111.556 108.800 -0.012 0.000 2.165 51 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.226 51 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.226 51 G C 0.340 175.236 174.900 -0.007 0.000 1.035 51 G CA 0.422 45.517 45.100 -0.008 0.000 0.744 51 G HN 0.595 nan 8.290 nan 0.000 0.501 52 R N -2.190 118.306 120.500 -0.007 0.000 2.747 52 R HA 0.555 4.894 4.340 -0.002 0.000 0.272 52 R C -1.269 175.027 176.300 -0.007 0.000 1.032 52 R CA -1.071 55.025 56.100 -0.006 0.000 0.896 52 R CB 0.265 30.562 30.300 -0.005 0.000 1.253 52 R HN 0.007 nan 8.270 nan 0.000 0.461 53 N N -0.230 118.466 118.700 -0.006 0.000 2.437 53 N HA 0.254 4.992 4.740 -0.002 0.000 0.243 53 N C -0.354 175.153 175.510 -0.006 0.000 1.041 53 N CA -0.320 52.726 53.050 -0.007 0.000 0.940 53 N CB 0.966 39.450 38.487 -0.006 0.000 1.133 53 N HN 0.530 nan 8.380 nan 0.000 0.506 54 C N 1.334 120.629 119.300 -0.007 0.000 2.700 54 C HA 0.274 4.733 4.460 -0.002 0.000 0.297 54 C C 1.066 176.053 174.990 -0.004 0.000 1.293 54 C CA -0.279 58.736 59.018 -0.005 0.000 1.756 54 C CB -1.213 26.525 27.740 -0.004 0.000 2.210 54 C HN 0.957 nan 8.230 nan 0.000 0.553 55 N N -0.018 118.676 118.700 -0.009 0.000 2.780 55 N HA -0.124 4.615 4.740 -0.002 0.000 0.248 55 N C 0.660 176.165 175.510 -0.010 0.000 1.102 55 N CA 1.431 54.474 53.050 -0.011 0.000 0.697 55 N CB -1.375 37.108 38.487 -0.006 0.000 1.028 55 N HN 0.956 nan 8.380 nan 0.000 0.554 56 G N -2.351 106.441 108.800 -0.013 0.000 2.155 56 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.257 56 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.257 56 G C 0.043 174.953 174.900 0.016 0.000 0.983 56 G CA 0.712 45.807 45.100 -0.008 0.000 0.676 56 G HN 1.383 nan 8.290 nan 0.000 0.528 57 V N 1.272 121.195 119.914 0.015 0.000 2.686 57 V HA 0.817 4.936 4.120 -0.002 0.000 0.306 57 V C 0.052 176.159 176.094 0.021 0.000 1.065 57 V CA -0.490 61.825 62.300 0.025 0.000 0.894 57 V CB 1.762 33.598 31.823 0.022 0.000 1.004 57 V HN 0.909 nan 8.190 nan 0.000 0.424 58 I N 3.105 123.692 120.570 0.028 0.000 3.170 58 I HA 0.877 5.046 4.170 -0.002 0.000 0.312 58 I C 0.182 176.312 176.117 0.022 0.000 1.085 58 I CA -0.551 60.762 61.300 0.022 0.000 0.999 58 I CB 2.362 40.375 38.000 0.021 0.000 1.233 58 I HN 0.681 nan 8.210 nan 0.000 0.467 59 T N -1.177 113.388 114.554 0.017 0.000 2.912 59 T HA 0.335 4.684 4.350 -0.002 0.000 0.280 59 T C 0.737 175.449 174.700 0.020 0.000 0.989 59 T CA -0.572 61.538 62.100 0.016 0.000 0.995 59 T CB 1.860 70.734 68.868 0.011 0.000 1.077 59 T HN 0.864 nan 8.240 nan 0.000 0.531 60 K N 0.178 120.588 120.400 0.017 0.000 2.032 60 K HA -0.205 4.114 4.320 -0.002 0.000 0.209 60 K C 1.919 178.536 176.600 0.028 0.000 1.048 60 K CA 1.882 58.181 56.287 0.020 0.000 0.927 60 K CB -0.335 32.173 32.500 0.013 0.000 0.712 60 K HN 0.702 nan 8.250 nan 0.000 0.441 61 D N 0.417 120.830 120.400 0.021 0.000 2.133 61 D HA -0.200 4.439 4.640 -0.002 0.000 0.192 61 D C 1.684 178.001 176.300 0.027 0.000 1.001 61 D CA 1.555 55.568 54.000 0.021 0.000 0.844 61 D CB 0.109 40.916 40.800 0.011 0.000 0.944 61 D HN 0.374 nan 8.370 nan 0.000 0.447 62 E N 0.111 120.324 120.200 0.022 0.000 2.152 62 E HA -0.087 4.262 4.350 -0.002 0.000 0.192 62 E C 2.077 178.694 176.600 0.030 0.000 0.983 62 E CA 0.660 57.071 56.400 0.017 0.000 0.818 62 E CB 0.012 29.716 29.700 0.007 0.000 0.758 62 E HN 0.204 nan 8.360 nan 0.000 0.467 63 A N 1.516 124.362 122.820 0.043 0.000 1.898 63 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 63 A C 1.874 179.530 177.584 0.120 0.000 1.181 63 A CA 1.374 53.450 52.037 0.064 0.000 0.620 63 A CB -0.338 18.693 19.000 0.051 0.000 0.819 63 A HN 0.156 nan 8.150 nan 0.000 0.442 64 E N -0.433 119.839 120.200 0.121 0.000 2.208 64 E HA -0.153 4.196 4.350 -0.002 0.000 0.193 64 E C 1.990 178.708 176.600 0.196 0.000 0.988 64 E CA 1.010 57.531 56.400 0.201 0.000 0.828 64 E CB -0.109 29.670 29.700 0.131 0.000 0.763 64 E HN 0.674 nan 8.360 nan 0.000 0.478 65 K N 1.396 121.864 120.400 0.112 0.000 2.057 65 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 65 K C 2.113 178.780 176.600 0.112 0.000 1.050 65 K CA 0.852 57.190 56.287 0.085 0.000 0.935 65 K CB -0.012 32.511 32.500 0.039 0.000 0.715 65 K HN 0.098 nan 8.250 nan 0.000 0.439 66 L N 0.282 121.562 121.223 0.095 0.000 2.083 66 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 66 L C 2.410 179.460 176.870 0.299 0.000 1.083 66 L CA 1.199 56.081 54.840 0.071 0.000 0.752 66 L CB -0.402 41.586 42.059 -0.118 0.000 0.899 66 L HN 0.265 nan 8.230 nan 0.000 0.433 67 F N 1.034 121.093 119.950 0.181 0.000 2.113 67 F HA -0.256 4.270 4.527 -0.002 0.000 0.297 67 F C 2.257 178.258 175.800 0.334 0.000 1.103 67 F CA 1.596 59.772 58.000 0.294 0.000 1.248 67 F CB -0.055 39.104 39.000 0.266 0.000 0.999 67 F HN 0.143 nan 8.300 nan 0.000 0.475 68 N N -0.025 118.867 118.700 0.319 0.000 2.061 68 N HA -0.283 4.456 4.740 -0.002 0.000 0.193 68 N C 1.649 177.266 175.510 0.180 0.000 1.030 68 N CA 1.812 54.993 53.050 0.217 0.000 0.856 68 N CB -0.226 38.324 38.487 0.105 0.000 1.023 68 N HN 0.478 nan 8.380 nan 0.000 0.424 69 Q N 0.361 120.260 119.800 0.166 0.000 2.084 69 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 69 Q C 1.177 177.267 176.000 0.150 0.000 0.978 69 Q CA 1.138 57.019 55.803 0.129 0.000 0.844 69 Q CB 0.063 28.863 28.738 0.104 0.000 0.898 69 Q HN 0.400 nan 8.270 nan 0.000 0.426 70 D N -0.029 120.515 120.400 0.239 0.000 2.117 70 D HA -0.122 4.517 4.640 -0.002 0.000 0.197 70 D C 1.983 178.430 176.300 0.246 0.000 0.987 70 D CA 0.923 55.068 54.000 0.242 0.000 0.829 70 D CB -0.180 40.809 40.800 0.315 0.000 0.961 70 D HN 0.057 nan 8.370 nan 0.000 0.460 71 V N 1.003 121.047 119.914 0.217 0.000 2.307 71 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 71 V C 2.138 178.230 176.094 -0.003 0.000 1.045 71 V CA 1.893 64.198 62.300 0.008 0.000 1.024 71 V CB -0.510 31.021 31.823 -0.488 0.000 0.651 71 V HN 0.096 nan 8.190 nan 0.000 0.449 72 D N 0.203 120.623 120.400 0.033 0.000 2.123 72 D HA -0.175 4.464 4.640 -0.002 0.000 0.196 72 D C 2.088 178.397 176.300 0.015 0.000 0.992 72 D CA 1.584 55.602 54.000 0.029 0.000 0.833 72 D CB -0.142 40.689 40.800 0.053 0.000 0.954 72 D HN 0.387 nan 8.370 nan 0.000 0.455 73 A N 0.219 123.058 122.820 0.032 0.000 1.930 73 A HA 0.110 4.429 4.320 -0.002 0.000 0.217 73 A C 2.319 179.900 177.584 -0.006 0.000 1.175 73 A CA 1.815 53.858 52.037 0.011 0.000 0.627 73 A CB -0.926 18.086 19.000 0.019 0.000 0.815 73 A HN 0.324 nan 8.150 nan 0.000 0.443 74 A N -0.343 122.489 122.820 0.019 0.000 1.877 74 A HA -0.038 4.281 4.320 -0.002 0.000 0.216 74 A C 2.226 179.784 177.584 -0.043 0.000 1.186 74 A CA 1.874 53.919 52.037 0.013 0.000 0.620 74 A CB -1.058 18.002 19.000 0.100 0.000 0.822 74 A HN 0.394 nan 8.150 nan 0.000 0.443 75 V N 0.061 119.939 119.914 -0.060 0.000 2.287 75 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 75 V C 2.653 178.647 176.094 -0.168 0.000 1.053 75 V CA 2.382 64.600 62.300 -0.136 0.000 1.027 75 V CB -0.865 30.899 31.823 -0.098 0.000 0.646 75 V HN 0.527 nan 8.190 nan 0.000 0.447 76 R N 0.005 120.447 120.500 -0.096 0.000 2.096 76 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 76 R C 2.459 178.709 176.300 -0.082 0.000 1.127 76 R CA 1.413 57.465 56.100 -0.081 0.000 0.968 76 R CB -0.778 29.496 30.300 -0.044 0.000 0.861 76 R HN 0.613 nan 8.270 nan 0.000 0.440 77 G N 1.150 109.906 108.800 -0.074 0.000 2.402 77 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.216 77 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.216 77 G C 1.446 176.296 174.900 -0.085 0.000 1.162 77 G CA 0.476 45.537 45.100 -0.066 0.000 0.777 77 G HN 0.144 nan 8.290 nan 0.000 0.539 78 I N 0.592 121.088 120.570 -0.124 0.000 2.118 78 I HA -0.214 3.955 4.170 -0.002 0.000 0.241 78 I C 2.667 178.683 176.117 -0.169 0.000 1.070 78 I CA 1.053 62.255 61.300 -0.163 0.000 1.327 78 I CB -0.232 37.586 38.000 -0.302 0.000 1.034 78 I HN 0.128 nan 8.210 nan 0.000 0.405 79 L N -0.199 120.899 121.223 -0.208 0.000 2.275 79 L HA -0.149 4.190 4.340 -0.002 0.000 0.215 79 L C 2.385 179.207 176.870 -0.080 0.000 1.119 79 L CA 1.066 55.813 54.840 -0.154 0.000 0.790 79 L CB -0.510 41.455 42.059 -0.156 0.000 0.919 79 L HN 0.196 nan 8.230 nan 0.000 0.443 80 R N -0.651 119.808 120.500 -0.069 0.000 2.312 80 R HA 0.081 4.419 4.340 -0.002 0.000 0.205 80 R C 0.559 176.839 176.300 -0.033 0.000 0.904 80 R CA -0.142 55.933 56.100 -0.042 0.000 1.052 80 R CB 0.152 30.430 30.300 -0.038 0.000 1.014 80 R HN 0.213 nan 8.270 nan 0.000 0.503 81 N N 0.421 119.098 118.700 -0.037 0.000 2.426 81 N HA 0.109 4.848 4.740 -0.002 0.000 0.275 81 N C 0.368 175.870 175.510 -0.012 0.000 1.019 81 N CA 0.068 53.104 53.050 -0.024 0.000 0.941 81 N CB 1.828 40.299 38.487 -0.027 0.000 1.123 81 N HN 0.003 nan 8.380 nan 0.000 0.486 82 A N 4.248 127.065 122.820 -0.006 0.000 2.019 82 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 82 A C 1.907 179.495 177.584 0.007 0.000 1.164 82 A CA 1.459 53.497 52.037 0.001 0.000 0.644 82 A CB -0.015 18.985 19.000 0.001 0.000 0.805 82 A HN 0.729 nan 8.150 nan 0.000 0.449 83 K N -0.797 119.607 120.400 0.007 0.000 2.211 83 K HA 0.254 4.573 4.320 -0.002 0.000 0.201 83 K C 1.643 178.255 176.600 0.020 0.000 1.052 83 K CA 0.589 56.884 56.287 0.013 0.000 0.973 83 K CB -0.084 32.425 32.500 0.014 0.000 0.766 83 K HN 0.474 nan 8.250 nan 0.000 0.466 84 L N 0.225 121.458 121.223 0.017 0.000 2.168 84 L HA 0.040 4.379 4.340 -0.002 0.000 0.203 84 L C 2.326 179.233 176.870 0.061 0.000 1.078 84 L CA 0.661 55.520 54.840 0.032 0.000 0.780 84 L CB -0.314 41.751 42.059 0.010 0.000 0.939 84 L HN 0.028 nan 8.230 nan 0.000 0.451 85 K N 0.597 121.017 120.400 0.032 0.000 2.059 85 K HA -0.201 4.118 4.320 -0.002 0.000 0.212 85 K C -0.485 176.176 176.600 0.102 0.000 1.050 85 K CA 1.967 58.284 56.287 0.050 0.000 0.927 85 K CB -0.902 31.607 32.500 0.015 0.000 0.714 85 K HN 0.198 nan 8.250 nan 0.000 0.447 86 P HA -0.106 nan 4.420 nan 0.000 0.216 86 P C 1.591 178.940 177.300 0.082 0.000 1.153 86 P CA 1.055 64.195 63.100 0.066 0.000 0.848 86 P CB -0.066 31.657 31.700 0.038 0.000 0.787 87 V N -1.077 118.891 119.914 0.089 0.000 2.307 87 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 87 V C 2.519 178.697 176.094 0.139 0.000 1.045 87 V CA 1.649 64.004 62.300 0.092 0.000 1.024 87 V CB -1.647 30.220 31.823 0.074 0.000 0.651 87 V HN -0.029 nan 8.190 nan 0.000 0.449 88 Y N 1.523 121.849 120.300 0.044 0.000 2.114 88 Y HA -0.306 4.242 4.550 -0.003 0.000 0.282 88 Y C 2.455 178.383 175.900 0.046 0.000 1.165 88 Y CA 2.241 60.370 58.100 0.049 0.000 1.148 88 Y CB -0.250 38.229 38.460 0.032 0.000 0.972 88 Y HN 0.299 nan 8.280 nan 0.000 0.504 89 D N -0.965 119.573 120.400 0.230 0.000 2.178 89 D HA -0.156 4.483 4.640 -0.002 0.000 0.201 89 D C 2.369 178.698 176.300 0.049 0.000 0.980 89 D CA 1.548 55.629 54.000 0.135 0.000 0.842 89 D CB -0.431 40.443 40.800 0.123 0.000 0.948 89 D HN 0.486 nan 8.370 nan 0.000 0.472 90 S N -0.496 115.235 115.700 0.052 0.000 2.489 90 S HA -0.001 4.468 4.470 -0.002 0.000 0.228 90 S C 1.064 175.694 174.600 0.050 0.000 0.995 90 S CA -0.042 58.185 58.200 0.045 0.000 0.934 90 S CB -0.143 63.085 63.200 0.048 0.000 0.771 90 S HN 0.090 nan 8.310 nan 0.000 0.522 91 L N 2.433 123.661 121.223 0.008 0.000 2.421 91 L HA 0.405 4.744 4.340 -0.002 0.000 0.263 91 L C 0.347 177.177 176.870 -0.067 0.000 1.122 91 L CA -0.881 53.964 54.840 0.009 0.000 0.804 91 L CB 0.668 42.700 42.059 -0.045 0.000 1.150 91 L HN 0.359 nan 8.230 nan 0.000 0.457 92 D N 0.469 120.836 120.400 -0.055 0.000 2.384 92 D HA 0.236 4.875 4.640 -0.002 0.000 0.244 92 D C 0.896 177.099 176.300 -0.162 0.000 1.251 92 D CA -0.031 53.912 54.000 -0.096 0.000 0.961 92 D CB 0.835 41.578 40.800 -0.095 0.000 1.116 92 D HN 0.534 nan 8.370 nan 0.000 0.484 93 A N 0.063 122.802 122.820 -0.134 0.000 1.902 93 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 93 A C 2.179 179.657 177.584 -0.177 0.000 1.181 93 A CA 1.546 53.508 52.037 -0.125 0.000 0.623 93 A CB -1.070 17.904 19.000 -0.043 0.000 0.818 93 A HN 0.428 nan 8.150 nan 0.000 0.443 94 V N 0.003 119.756 119.914 -0.269 0.000 2.307 94 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 94 V C 2.576 178.359 176.094 -0.518 0.000 1.045 94 V CA 2.152 64.138 62.300 -0.523 0.000 1.024 94 V CB -0.848 30.527 31.823 -0.747 0.000 0.651 94 V HN 0.522 nan 8.190 nan 0.000 0.449 95 R N -0.270 119.996 120.500 -0.390 0.000 2.152 95 R HA -0.107 4.232 4.340 -0.002 0.000 0.232 95 R C 2.503 178.674 176.300 -0.213 0.000 1.117 95 R CA 1.123 57.042 56.100 -0.302 0.000 0.981 95 R CB -0.348 29.858 30.300 -0.157 0.000 0.870 95 R HN 0.462 nan 8.270 nan 0.000 0.451 96 R N 0.029 120.382 120.500 -0.245 0.000 2.091 96 R HA -0.143 4.196 4.340 -0.002 0.000 0.238 96 R C 2.351 178.582 176.300 -0.115 0.000 1.136 96 R CA 1.669 57.599 56.100 -0.284 0.000 0.959 96 R CB -0.398 29.609 30.300 -0.488 0.000 0.856 96 R HN 0.267 nan 8.270 nan 0.000 0.437 97 C N -0.288 118.913 119.300 -0.164 0.000 2.422 97 C HA -0.060 4.399 4.460 -0.002 0.000 0.279 97 C C 2.839 177.724 174.990 -0.176 0.000 1.305 97 C CA 0.662 59.617 59.018 -0.106 0.000 1.757 97 C CB -0.937 26.795 27.740 -0.012 0.000 1.962 97 C HN 0.593 nan 8.230 nan 0.000 0.499 98 A N -0.063 122.526 122.820 -0.386 0.000 1.930 98 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 98 A C 2.021 179.405 177.584 -0.334 0.000 1.175 98 A CA 1.420 53.098 52.037 -0.597 0.000 0.627 98 A CB -0.494 17.624 19.000 -1.471 0.000 0.815 98 A HN 0.497 nan 8.150 nan 0.000 0.443 99 L N -0.145 121.045 121.223 -0.054 0.000 2.109 99 L HA 0.025 4.364 4.340 -0.002 0.000 0.207 99 L C 2.152 179.086 176.870 0.107 0.000 1.086 99 L CA 1.370 56.339 54.840 0.214 0.000 0.760 99 L CB -0.370 41.888 42.059 0.332 0.000 0.910 99 L HN 0.415 nan 8.230 nan 0.000 0.437 100 I N -0.220 120.408 120.570 0.097 0.000 2.208 100 I HA -0.363 3.806 4.170 -0.002 0.000 0.245 100 I C 2.257 178.412 176.117 0.064 0.000 1.097 100 I CA 1.845 63.191 61.300 0.076 0.000 1.363 100 I CB -0.544 37.488 38.000 0.052 0.000 1.051 100 I HN 0.458 nan 8.210 nan 0.000 0.413 101 N N 0.836 119.549 118.700 0.021 0.000 2.043 101 N HA -0.218 4.521 4.740 -0.002 0.000 0.193 101 N C 2.059 177.637 175.510 0.113 0.000 1.037 101 N CA 1.529 54.611 53.050 0.053 0.000 0.851 101 N CB -0.034 38.472 38.487 0.032 0.000 1.027 101 N HN 0.170 nan 8.380 nan 0.000 0.422 102 M N -0.219 119.394 119.600 0.021 0.000 2.080 102 M HA -0.178 4.301 4.480 -0.002 0.000 0.260 102 M C 2.072 178.319 176.300 -0.087 0.000 1.068 102 M CA 1.214 56.437 55.300 -0.130 0.000 1.109 102 M CB -0.267 32.140 32.600 -0.322 0.000 1.342 102 M HN 0.095 nan 8.290 nan 0.000 0.405 103 V N -0.109 119.791 119.914 -0.022 0.000 2.343 103 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 103 V C 2.124 178.252 176.094 0.056 0.000 1.051 103 V CA 1.950 64.246 62.300 -0.006 0.000 1.036 103 V CB -0.831 30.991 31.823 -0.001 0.000 0.654 103 V HN 0.365 nan 8.190 nan 0.000 0.451 104 F N 0.520 120.459 119.950 -0.018 0.000 2.095 104 F HA -0.237 4.288 4.527 -0.002 0.000 0.298 104 F C 2.601 178.422 175.800 0.034 0.000 1.104 104 F CA 2.398 60.410 58.000 0.020 0.000 1.232 104 F CB -0.208 38.822 39.000 0.051 0.000 0.987 104 F HN 0.114 nan 8.300 nan 0.000 0.475 105 Q N -0.038 119.927 119.800 0.274 0.000 2.020 105 Q HA -0.194 4.145 4.340 -0.002 0.000 0.198 105 Q C 2.108 178.152 176.000 0.074 0.000 0.974 105 Q CA 2.026 57.954 55.803 0.209 0.000 0.829 105 Q CB -0.130 28.763 28.738 0.259 0.000 0.894 105 Q HN 0.623 nan 8.270 nan 0.000 0.433 106 M N -2.102 117.501 119.600 0.005 0.000 2.337 106 M HA 0.342 4.821 4.480 -0.002 0.000 0.256 106 M C 0.468 176.743 176.300 -0.043 0.000 1.075 106 M CA 0.746 56.032 55.300 -0.024 0.000 1.024 106 M CB 1.078 33.639 32.600 -0.065 0.000 1.429 106 M HN 0.127 nan 8.290 nan 0.000 0.497 107 G N 1.779 110.543 108.800 -0.062 0.000 2.755 107 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.686 107 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.686 107 G C -0.094 174.771 174.900 -0.058 0.000 1.427 107 G CA 0.028 45.089 45.100 -0.064 0.000 0.873 107 G HN 0.533 nan 8.290 nan 0.000 0.580 108 E N -0.269 119.902 120.200 -0.050 0.000 2.070 108 E HA -0.195 4.154 4.350 -0.002 0.000 0.197 108 E C 2.763 179.346 176.600 -0.029 0.000 1.004 108 E CA 2.165 58.540 56.400 -0.042 0.000 0.805 108 E CB -0.161 29.518 29.700 -0.036 0.000 0.744 108 E HN 0.647 nan 8.360 nan 0.000 0.451 109 T N -0.211 114.332 114.554 -0.019 0.000 2.674 109 T HA -0.147 4.202 4.350 -0.002 0.000 0.265 109 T C 1.798 176.513 174.700 0.025 0.000 1.039 109 T CA 1.289 63.391 62.100 0.002 0.000 1.150 109 T CB -0.733 68.135 68.868 0.001 0.000 0.864 109 T HN 0.385 nan 8.240 nan 0.000 0.427 110 G N 1.192 110.004 108.800 0.020 0.000 2.491 110 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.218 110 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.218 110 G C 1.707 176.645 174.900 0.063 0.000 1.180 110 G CA 1.217 46.354 45.100 0.061 0.000 0.774 110 G HN 0.451 nan 8.290 nan 0.000 0.562 111 V N 1.481 121.338 119.914 -0.096 0.000 2.427 111 V HA -0.043 4.076 4.120 -0.002 0.000 0.248 111 V C 3.250 179.326 176.094 -0.031 0.000 1.051 111 V CA 1.749 63.904 62.300 -0.242 0.000 1.048 111 V CB -0.769 30.888 31.823 -0.278 0.000 0.666 111 V HN 0.479 nan 8.190 nan 0.000 0.456 112 A N 0.623 123.453 122.820 0.015 0.000 2.178 112 A HA -0.005 4.314 4.320 -0.002 0.000 0.218 112 A C 2.226 179.867 177.584 0.095 0.000 1.157 112 A CA 1.442 53.506 52.037 0.044 0.000 0.689 112 A CB -0.776 18.237 19.000 0.022 0.000 0.787 112 A HN 0.549 nan 8.150 nan 0.000 0.465 113 G N -1.845 107.050 108.800 0.160 0.000 2.712 113 G HA2 0.091 4.050 3.960 -0.002 0.000 0.212 113 G HA3 0.091 4.050 3.960 -0.002 0.000 0.212 113 G C 0.563 175.592 174.900 0.215 0.000 1.142 113 G CA -0.077 45.122 45.100 0.165 0.000 0.789 113 G HN 0.484 nan 8.290 nan 0.000 0.535 114 F N 2.127 122.059 119.950 -0.031 0.000 2.833 114 F HA 0.148 4.673 4.527 -0.003 0.000 0.327 114 F C 2.052 177.831 175.800 -0.035 0.000 1.184 114 F CA -0.602 57.378 58.000 -0.032 0.000 1.328 114 F CB -0.147 38.819 39.000 -0.056 0.000 1.440 114 F HN -0.041 nan 8.300 nan 0.000 0.569 115 T N -0.095 114.515 114.554 0.094 0.000 2.594 115 T HA -0.315 4.034 4.350 -0.002 0.000 0.266 115 T C 1.959 176.673 174.700 0.023 0.000 1.070 115 T CA 2.002 64.127 62.100 0.042 0.000 1.166 115 T CB -0.153 68.722 68.868 0.012 0.000 0.862 115 T HN 0.419 nan 8.240 nan 0.000 0.436 116 N N 0.825 119.529 118.700 0.007 0.000 2.188 116 N HA -0.024 4.715 4.740 -0.002 0.000 0.184 116 N C 2.200 177.710 175.510 -0.001 0.000 1.018 116 N CA 1.220 54.266 53.050 -0.007 0.000 0.858 116 N CB -0.451 38.022 38.487 -0.023 0.000 0.989 116 N HN 0.364 nan 8.380 nan 0.000 0.426 117 S N 1.512 117.231 115.700 0.032 0.000 2.383 117 S HA 0.064 4.533 4.470 -0.002 0.000 0.227 117 S C 2.212 176.795 174.600 -0.028 0.000 1.026 117 S CA 0.445 58.659 58.200 0.022 0.000 0.981 117 S CB -0.243 63.011 63.200 0.091 0.000 0.818 117 S HN 0.222 nan 8.310 nan 0.000 0.472 118 L N 1.120 122.342 121.223 -0.002 0.000 2.012 118 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 118 L C 2.965 179.812 176.870 -0.038 0.000 1.073 118 L CA 1.207 56.031 54.840 -0.027 0.000 0.748 118 L CB -0.504 41.560 42.059 0.008 0.000 0.891 118 L HN 0.233 nan 8.230 nan 0.000 0.431 119 R N 0.263 120.745 120.500 -0.030 0.000 2.094 119 R HA -0.191 4.148 4.340 -0.002 0.000 0.239 119 R C 2.252 178.508 176.300 -0.073 0.000 1.137 119 R CA 1.989 58.064 56.100 -0.042 0.000 0.943 119 R CB -0.409 29.872 30.300 -0.031 0.000 0.850 119 R HN 0.352 nan 8.270 nan 0.000 0.433 120 M N 0.289 119.842 119.600 -0.078 0.000 2.159 120 M HA -0.162 4.317 4.480 -0.002 0.000 0.263 120 M C 2.315 178.512 176.300 -0.172 0.000 1.063 120 M CA 1.399 56.630 55.300 -0.116 0.000 1.110 120 M CB -0.181 32.369 32.600 -0.084 0.000 1.374 120 M HN 0.105 nan 8.290 nan 0.000 0.411 121 L N -0.572 120.576 121.223 -0.125 0.000 2.046 121 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 121 L C 2.612 179.408 176.870 -0.123 0.000 1.077 121 L CA 1.341 56.128 54.840 -0.089 0.000 0.747 121 L CB -0.724 41.298 42.059 -0.061 0.000 0.896 121 L HN 0.367 nan 8.230 nan 0.000 0.432 122 Q N -0.189 119.559 119.800 -0.087 0.000 2.135 122 Q HA -0.268 4.071 4.340 -0.002 0.000 0.204 122 Q C 2.161 178.076 176.000 -0.141 0.000 0.981 122 Q CA 1.576 57.337 55.803 -0.071 0.000 0.856 122 Q CB -0.026 28.686 28.738 -0.043 0.000 0.902 122 Q HN 0.576 nan 8.270 nan 0.000 0.425 123 Q N -0.046 119.636 119.800 -0.195 0.000 2.436 123 Q HA -0.049 4.290 4.340 -0.002 0.000 0.209 123 Q C -0.260 175.508 176.000 -0.386 0.000 0.965 123 Q CA 0.390 56.056 55.803 -0.228 0.000 0.910 123 Q CB 0.309 28.936 28.738 -0.185 0.000 0.980 123 Q HN 0.171 nan 8.270 nan 0.000 0.491 124 K N -0.052 119.949 120.400 -0.665 0.000 3.192 124 K HA -0.190 4.129 4.320 -0.002 0.000 0.278 124 K C -0.817 174.934 176.600 -1.415 0.000 1.164 124 K CA 0.445 55.885 56.287 -1.411 0.000 0.816 124 K CB -1.370 30.615 32.500 -0.858 0.000 1.256 124 K HN 0.242 nan 8.250 nan 0.000 0.497 125 R N 0.344 120.340 120.500 -0.839 0.000 3.570 125 R HA 0.103 4.442 4.340 -0.002 0.000 0.233 125 R C 0.703 176.863 176.300 -0.232 0.000 1.492 125 R CA -0.359 55.475 56.100 -0.444 0.000 1.504 125 R CB -0.221 29.933 30.300 -0.243 0.000 1.314 125 R HN 0.284 nan 8.270 nan 0.000 0.687 126 W N 0.696 121.993 121.300 -0.005 0.000 2.318 126 W HA -0.215 4.445 4.660 -0.000 0.000 0.313 126 W C 1.127 177.657 176.519 0.018 0.000 1.221 126 W CA 0.800 58.152 57.345 0.011 0.000 1.266 126 W CB -0.098 29.378 29.460 0.027 0.000 1.150 126 W HN 0.388 nan 8.180 nan 0.000 0.496 127 D N -0.115 120.418 120.400 0.222 0.000 2.144 127 D HA -0.142 4.497 4.640 -0.002 0.000 0.200 127 D C 1.789 178.140 176.300 0.084 0.000 0.978 127 D CA 1.500 55.582 54.000 0.137 0.000 0.833 127 D CB -0.185 40.673 40.800 0.097 0.000 0.961 127 D HN 0.135 nan 8.370 nan 0.000 0.470 128 E N 0.541 120.768 120.200 0.045 0.000 2.072 128 E HA -0.086 4.263 4.350 -0.002 0.000 0.191 128 E C 2.016 178.630 176.600 0.024 0.000 0.985 128 E CA 1.131 57.540 56.400 0.014 0.000 0.801 128 E CB -0.247 29.439 29.700 -0.023 0.000 0.750 128 E HN 0.245 nan 8.360 nan 0.000 0.452 129 A N 1.105 123.948 122.820 0.038 0.000 1.933 129 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 129 A C 2.371 180.003 177.584 0.080 0.000 1.175 129 A CA 1.717 53.776 52.037 0.037 0.000 0.628 129 A CB -0.837 18.174 19.000 0.019 0.000 0.814 129 A HN 0.284 nan 8.150 nan 0.000 0.444 130 A N -0.554 122.340 122.820 0.123 0.000 1.908 130 A HA -0.033 4.286 4.320 -0.002 0.000 0.218 130 A C 2.250 179.881 177.584 0.078 0.000 1.181 130 A CA 1.864 53.987 52.037 0.143 0.000 0.627 130 A CB -0.940 18.152 19.000 0.154 0.000 0.818 130 A HN 0.373 nan 8.150 nan 0.000 0.445 131 V N 1.017 120.956 119.914 0.041 0.000 2.295 131 V HA -0.265 3.853 4.120 -0.002 0.000 0.246 131 V C 2.532 178.615 176.094 -0.018 0.000 1.049 131 V CA 2.165 64.461 62.300 -0.007 0.000 1.024 131 V CB -0.886 30.935 31.823 -0.003 0.000 0.648 131 V HN 0.750 nan 8.190 nan 0.000 0.447 132 N N 0.158 118.864 118.700 0.011 0.000 2.120 132 N HA -0.156 4.582 4.740 -0.002 0.000 0.188 132 N C 1.908 177.454 175.510 0.060 0.000 1.024 132 N CA 1.557 54.615 53.050 0.013 0.000 0.852 132 N CB -0.117 38.378 38.487 0.014 0.000 1.003 132 N HN 0.421 nan 8.380 nan 0.000 0.424 133 L N 0.833 122.144 121.223 0.146 0.000 2.127 133 L HA -0.133 4.206 4.340 -0.002 0.000 0.211 133 L C 2.519 179.573 176.870 0.307 0.000 1.089 133 L CA 1.187 56.234 54.840 0.346 0.000 0.757 133 L CB -0.367 41.960 42.059 0.447 0.000 0.899 133 L HN 0.188 nan 8.230 nan 0.000 0.434 134 A N -0.856 121.971 122.820 0.011 0.000 2.067 134 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 134 A C 1.491 178.880 177.584 -0.325 0.000 1.158 134 A CA 0.888 52.658 52.037 -0.444 0.000 0.661 134 A CB -0.197 18.353 19.000 -0.749 0.000 0.801 134 A HN 0.088 nan 8.150 nan 0.000 0.452 135 K N 1.595 121.929 120.400 -0.111 0.000 2.502 135 K HA 0.237 4.556 4.320 -0.002 0.000 0.244 135 K C -0.614 175.983 176.600 -0.005 0.000 1.249 135 K CA 0.361 56.611 56.287 -0.062 0.000 1.193 135 K CB -0.219 32.247 32.500 -0.057 0.000 1.674 135 K HN 0.491 nan 8.250 nan 0.000 0.302 136 S N -1.767 113.985 115.700 0.088 0.000 2.550 136 S HA 0.357 4.826 4.470 -0.002 0.000 0.270 136 S C 0.645 175.380 174.600 0.224 0.000 1.145 136 S CA -1.168 57.118 58.200 0.143 0.000 0.852 136 S CB 1.666 65.072 63.200 0.343 0.000 1.119 136 S HN 0.357 nan 8.310 nan 0.000 0.465 137 R N -0.065 120.552 120.500 0.195 0.000 2.096 137 R HA -0.176 4.163 4.340 -0.002 0.000 0.240 137 R C 1.891 178.366 176.300 0.291 0.000 1.139 137 R CA 2.403 58.624 56.100 0.201 0.000 0.952 137 R CB -0.534 29.868 30.300 0.169 0.000 0.854 137 R HN 0.809 nan 8.270 nan 0.000 0.436 138 W N 0.539 121.971 121.300 0.220 0.000 2.302 138 W HA -0.334 4.326 4.660 -0.000 0.000 0.320 138 W C 1.957 178.620 176.519 0.241 0.000 1.241 138 W CA 2.143 59.641 57.345 0.254 0.000 1.264 138 W CB -1.044 28.644 29.460 0.379 0.000 1.154 138 W HN 0.231 nan 8.180 nan 0.000 0.483 139 Y N 1.470 121.742 120.300 -0.047 0.000 2.200 139 Y HA -0.223 4.327 4.550 -0.002 0.000 0.290 139 Y C 2.227 178.030 175.900 -0.160 0.000 1.137 139 Y CA 2.718 60.638 58.100 -0.301 0.000 1.163 139 Y CB -0.941 37.449 38.460 -0.117 0.000 0.988 139 Y HN 0.033 nan 8.280 nan 0.000 0.518 140 N N -0.590 118.206 118.700 0.159 0.000 2.188 140 N HA -0.177 4.562 4.740 -0.002 0.000 0.184 140 N C 1.667 177.157 175.510 -0.034 0.000 1.018 140 N CA 1.279 54.366 53.050 0.063 0.000 0.858 140 N CB -0.169 38.388 38.487 0.117 0.000 0.989 140 N HN 0.251 nan 8.380 nan 0.000 0.426 141 Q N -0.344 119.452 119.800 -0.006 0.000 2.137 141 Q HA 0.078 4.417 4.340 -0.002 0.000 0.198 141 Q C 0.162 176.118 176.000 -0.073 0.000 0.960 141 Q CA 1.019 56.814 55.803 -0.013 0.000 0.847 141 Q CB 0.126 28.896 28.738 0.053 0.000 0.915 141 Q HN 0.436 nan 8.270 nan 0.000 0.448 142 T N -2.833 111.630 114.554 -0.151 0.000 3.410 142 T HA 0.329 4.677 4.350 -0.002 0.000 0.328 142 T C -2.352 172.121 174.700 -0.379 0.000 1.567 142 T CA -1.572 60.412 62.100 -0.194 0.000 1.626 142 T CB 1.246 70.058 68.868 -0.094 0.000 0.939 142 T HN -0.044 nan 8.240 nan 0.000 0.656 143 P HA -0.121 nan 4.420 nan 0.000 0.215 143 P C 1.178 178.181 177.300 -0.496 0.000 1.157 143 P CA 1.213 63.901 63.100 -0.688 0.000 0.863 143 P CB 0.101 31.429 31.700 -0.620 0.000 0.787 144 N N -0.443 118.077 118.700 -0.299 0.000 2.084 144 N HA -0.152 4.587 4.740 -0.002 0.000 0.190 144 N C 2.135 177.536 175.510 -0.182 0.000 1.030 144 N CA 0.729 53.654 53.050 -0.209 0.000 0.849 144 N CB -0.364 38.036 38.487 -0.144 0.000 1.012 144 N HN 0.077 nan 8.380 nan 0.000 0.423 145 R N 1.214 121.622 120.500 -0.152 0.000 2.073 145 R HA -0.084 4.255 4.340 -0.002 0.000 0.234 145 R C 2.219 178.458 176.300 -0.102 0.000 1.134 145 R CA 1.464 57.523 56.100 -0.067 0.000 0.952 145 R CB -0.286 30.028 30.300 0.024 0.000 0.850 145 R HN 0.175 nan 8.270 nan 0.000 0.433 146 A N 2.339 124.927 122.820 -0.387 0.000 1.917 146 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 146 A C 2.090 179.547 177.584 -0.212 0.000 1.182 146 A CA 2.006 53.605 52.037 -0.731 0.000 0.633 146 A CB -0.693 17.492 19.000 -1.357 0.000 0.819 146 A HN 0.590 nan 8.150 nan 0.000 0.448 147 K N -0.526 119.778 120.400 -0.160 0.000 2.148 147 K HA -0.129 4.190 4.320 -0.002 0.000 0.204 147 K C 1.999 178.596 176.600 -0.005 0.000 1.050 147 K CA 1.330 57.614 56.287 -0.006 0.000 0.942 147 K CB -0.292 32.206 32.500 -0.004 0.000 0.724 147 K HN 0.442 nan 8.250 nan 0.000 0.446 148 R N 0.712 121.170 120.500 -0.069 0.000 2.075 148 R HA -0.030 4.309 4.340 -0.002 0.000 0.232 148 R C 2.415 178.753 176.300 0.063 0.000 1.126 148 R CA 1.297 57.316 56.100 -0.135 0.000 0.963 148 R CB -0.313 29.739 30.300 -0.413 0.000 0.858 148 R HN 0.041 nan 8.270 nan 0.000 0.435 149 V N 1.337 121.359 119.914 0.180 0.000 2.358 149 V HA -0.211 3.908 4.120 -0.002 0.000 0.246 149 V C 2.243 178.464 176.094 0.211 0.000 1.047 149 V CA 1.577 64.014 62.300 0.227 0.000 1.035 149 V CB -0.327 31.750 31.823 0.424 0.000 0.658 149 V HN 0.252 nan 8.190 nan 0.000 0.452 150 I N -0.045 120.724 120.570 0.331 0.000 2.226 150 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 150 I C 2.539 178.796 176.117 0.234 0.000 1.100 150 I CA 1.841 63.369 61.300 0.380 0.000 1.374 150 I CB -0.560 37.642 38.000 0.337 0.000 1.057 150 I HN 0.290 nan 8.210 nan 0.000 0.413 151 T N -0.086 114.546 114.554 0.130 0.000 2.788 151 T HA -0.164 4.184 4.350 -0.002 0.000 0.268 151 T C 1.869 176.580 174.700 0.019 0.000 1.044 151 T CA 1.937 64.077 62.100 0.068 0.000 1.139 151 T CB -0.286 68.598 68.868 0.028 0.000 0.867 151 T HN 0.390 nan 8.240 nan 0.000 0.454 152 T N 1.272 115.819 114.554 -0.012 0.000 2.746 152 T HA 0.017 4.366 4.350 -0.002 0.000 0.267 152 T C 1.574 176.139 174.700 -0.224 0.000 1.039 152 T CA 0.990 62.992 62.100 -0.164 0.000 1.142 152 T CB -0.465 68.277 68.868 -0.210 0.000 0.866 152 T HN 0.409 nan 8.240 nan 0.000 0.444 153 F N 0.827 120.720 119.950 -0.095 0.000 2.206 153 F HA 0.053 4.579 4.527 -0.001 0.000 0.298 153 F C 2.815 178.494 175.800 -0.201 0.000 1.090 153 F CA 0.572 58.489 58.000 -0.137 0.000 1.323 153 F CB -0.031 38.995 39.000 0.043 0.000 1.028 153 F HN -0.055 nan 8.300 nan 0.000 0.492 154 R N 0.199 120.775 120.500 0.126 0.000 2.066 154 R HA -0.156 4.183 4.340 -0.002 0.000 0.232 154 R C 2.286 178.524 176.300 -0.103 0.000 1.131 154 R CA 2.112 58.259 56.100 0.078 0.000 0.955 154 R CB -0.489 29.879 30.300 0.113 0.000 0.851 154 R HN 0.343 nan 8.270 nan 0.000 0.432 155 T N -4.231 110.241 114.554 -0.137 0.000 3.031 155 T HA 0.150 4.499 4.350 -0.002 0.000 0.254 155 T C 1.350 175.877 174.700 -0.288 0.000 1.060 155 T CA 0.743 62.739 62.100 -0.172 0.000 1.135 155 T CB 0.426 69.237 68.868 -0.096 0.000 0.896 155 T HN 0.419 nan 8.240 nan 0.000 0.472 156 G N 1.650 110.228 108.800 -0.369 0.000 2.143 156 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.248 156 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.248 156 G C 0.250 174.940 174.900 -0.351 0.000 0.991 156 G CA 0.809 45.659 45.100 -0.416 0.000 0.689 156 G HN 1.259 nan 8.290 nan 0.000 0.522 157 T N -4.685 109.690 114.554 -0.298 0.000 2.888 157 T HA 0.596 4.944 4.350 -0.002 0.000 0.288 157 T C 0.299 174.869 174.700 -0.216 0.000 1.063 157 T CA -0.499 61.468 62.100 -0.222 0.000 1.010 157 T CB 1.393 70.220 68.868 -0.068 0.000 1.214 157 T HN 0.296 nan 8.240 nan 0.000 0.533 158 W N 0.261 121.565 121.300 0.007 0.000 3.325 158 W HA 0.257 4.916 4.660 -0.001 0.000 0.370 158 W C 0.807 177.386 176.519 0.099 0.000 1.169 158 W CA -0.564 56.819 57.345 0.063 0.000 1.874 158 W CB 0.172 29.649 29.460 0.029 0.000 1.076 158 W HN 0.726 nan 8.180 nan 0.000 0.684 159 D N 0.740 121.273 120.400 0.223 0.000 2.190 159 D HA -0.215 4.424 4.640 -0.002 0.000 0.200 159 D C 2.208 178.575 176.300 0.111 0.000 0.992 159 D CA 1.635 55.721 54.000 0.142 0.000 0.854 159 D CB -0.520 40.320 40.800 0.068 0.000 0.936 159 D HN 0.206 nan 8.370 nan 0.000 0.462 160 A N -0.385 122.492 122.820 0.095 0.000 2.067 160 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 160 A C 1.468 178.914 177.584 -0.231 0.000 1.158 160 A CA 0.853 52.834 52.037 -0.094 0.000 0.661 160 A CB -0.606 18.279 19.000 -0.191 0.000 0.801 160 A HN 0.276 nan 8.150 nan 0.000 0.452 161 Y N -1.384 118.985 120.300 0.115 0.000 2.462 161 Y HA 0.139 4.688 4.550 -0.002 0.000 0.261 161 Y C 2.117 178.043 175.900 0.043 0.000 1.146 161 Y CA 0.527 58.681 58.100 0.091 0.000 1.283 161 Y CB 0.323 38.871 38.460 0.147 0.000 1.090 161 Y HN 0.043 nan 8.280 nan 0.000 0.526 162 K N 0.833 121.322 120.400 0.147 0.000 2.025 162 K HA -0.091 4.228 4.320 -0.002 0.000 0.207 162 K C 1.558 178.184 176.600 0.042 0.000 1.049 162 K CA 1.117 57.455 56.287 0.084 0.000 0.933 162 K CB -0.511 32.032 32.500 0.073 0.000 0.714 162 K HN 0.258 nan 8.250 nan 0.000 0.438 163 N N 0.475 119.188 118.700 0.023 0.000 2.007 163 N HA -0.168 4.571 4.740 -0.002 0.000 0.197 163 N C 0.697 176.207 175.510 0.001 0.000 1.050 163 N CA 0.869 53.919 53.050 -0.001 0.000 0.856 163 N CB -0.512 37.960 38.487 -0.024 0.000 1.050 163 N HN 0.003 nan 8.380 nan 0.000 0.423 164 L N 0.000 121.222 121.223 -0.002 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.848 54.840 0.013 0.000 0.813 164 L CB 0.000 42.067 42.059 0.014 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502