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 3flu_1_C DATA FIRST_RESID 0 DATA SEQUENCE TMLQGSLVAL ITPMNQDGSI HYEQLRDLID WHIENGTDGI VAVGTTGESA DATA SEQUENCE TLSVEEHTAV IEAVVKHVAK RVPVIAGTGA NNTVEAIALS QAAEKAGADY DATA SEQUENCE TLSVVPYYNK PSQEGIYQHF KTIAEATSIP MIIYNVPGRT VVSMTNDTIL DATA SEQUENCE RLAEIPNIVG VKEASGNIGS NIELINRAPE GFVVLSGDDH TALPFMLCGG DATA SEQUENCE HGVITVAANA APKLFADMCR AALQGDIALA RELNDRLIPI YDTMFCEPSP DATA SEQUENCE AAPKWAVSAL GRCEPHVRLP LVPLTENGQA KVRAALKASG QL 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.761 174.700 0.101 0.000 1.109 0 T CA 0.000 62.140 62.100 0.067 0.000 1.349 0 T CB 0.000 68.898 68.868 0.050 0.000 0.612 1 M N 2.021 121.656 119.600 0.057 0.000 2.471 1 M HA 0.534 5.013 4.480 -0.003 0.000 0.309 1 M C -0.615 175.660 176.300 -0.042 0.000 1.186 1 M CA -0.581 54.740 55.300 0.034 0.000 1.008 1 M CB 1.230 33.842 32.600 0.020 0.000 1.551 1 M HN 0.242 nan 8.290 nan 0.000 0.477 2 L N 3.335 124.475 121.223 -0.139 0.000 2.385 2 L HA 0.122 4.460 4.340 -0.003 0.000 0.285 2 L C -0.360 176.448 176.870 -0.104 0.000 1.125 2 L CA -0.371 54.337 54.840 -0.220 0.000 0.890 2 L CB -0.490 41.328 42.059 -0.402 0.000 1.251 2 L HN 0.599 nan 8.230 nan 0.000 0.445 3 Q N 2.166 121.938 119.800 -0.046 0.000 2.511 3 Q HA 0.885 5.223 4.340 -0.003 0.000 0.289 3 Q C 0.002 176.008 176.000 0.009 0.000 1.021 3 Q CA -0.166 55.647 55.803 0.016 0.000 0.785 3 Q CB 1.832 30.594 28.738 0.040 0.000 1.472 3 Q HN 0.475 nan 8.270 nan 0.000 0.411 4 G N 0.676 109.493 108.800 0.029 0.000 2.512 4 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.254 4 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.254 4 G C -0.554 174.379 174.900 0.055 0.000 1.199 4 G CA -0.251 44.864 45.100 0.026 0.000 0.941 4 G HN 1.364 nan 8.290 nan 0.000 0.569 5 S N 0.297 116.047 115.700 0.083 0.000 2.411 5 S HA 0.630 5.098 4.470 -0.003 0.000 0.294 5 S C 0.098 174.731 174.600 0.054 0.000 1.115 5 S CA -0.548 57.755 58.200 0.172 0.000 1.071 5 S CB -0.318 63.055 63.200 0.288 0.000 0.967 5 S HN 0.753 nan 8.310 nan 0.000 0.488 6 L N 5.800 127.020 121.223 -0.005 0.000 2.301 6 L HA 0.497 4.835 4.340 -0.003 0.000 0.278 6 L C 0.053 176.843 176.870 -0.134 0.000 1.022 6 L CA -0.847 53.944 54.840 -0.081 0.000 0.854 6 L CB 1.435 43.425 42.059 -0.115 0.000 1.226 6 L HN 0.370 nan 8.230 nan 0.000 0.429 7 V N 3.687 123.497 119.914 -0.174 0.000 2.521 7 V HA 0.314 4.432 4.120 -0.003 0.000 0.286 7 V C 0.949 176.914 176.094 -0.215 0.000 1.034 7 V CA -0.244 61.910 62.300 -0.244 0.000 1.045 7 V CB 1.346 32.906 31.823 -0.438 0.000 0.974 7 V HN 0.836 nan 8.190 nan 0.000 0.480 8 A N 7.848 130.556 122.820 -0.186 0.000 2.785 8 A HA 0.364 4.682 4.320 -0.003 0.000 0.294 8 A C -0.223 177.285 177.584 -0.126 0.000 1.597 8 A CA -0.228 51.724 52.037 -0.142 0.000 1.283 8 A CB -0.538 18.394 19.000 -0.113 0.000 1.088 8 A HN 0.910 nan 8.150 nan 0.000 0.568 9 L N 4.314 125.457 121.223 -0.133 0.000 2.410 9 L HA 0.366 4.704 4.340 -0.003 0.000 0.273 9 L C 0.536 177.366 176.870 -0.067 0.000 1.152 9 L CA -0.209 54.560 54.840 -0.117 0.000 0.855 9 L CB 0.296 42.278 42.059 -0.129 0.000 1.129 9 L HN 0.653 nan 8.230 nan 0.000 0.463 10 I N 0.916 121.462 120.570 -0.040 0.000 2.993 10 I HA 0.199 4.367 4.170 -0.003 0.000 0.286 10 I C -0.064 176.024 176.117 -0.049 0.000 1.215 10 I CA -0.153 61.124 61.300 -0.038 0.000 1.393 10 I CB 0.206 38.191 38.000 -0.026 0.000 1.371 10 I HN 0.545 nan 8.210 nan 0.000 0.602 11 T N 5.101 119.619 114.554 -0.060 0.000 2.947 11 T HA 0.383 4.731 4.350 -0.003 0.000 0.337 11 T C -2.397 172.255 174.700 -0.081 0.000 1.139 11 T CA -1.044 61.005 62.100 -0.085 0.000 0.992 11 T CB 0.672 69.482 68.868 -0.097 0.000 1.043 11 T HN 0.488 nan 8.240 nan 0.000 0.498 12 P HA 0.276 nan 4.420 nan 0.000 0.268 12 P C -0.544 176.739 177.300 -0.028 0.000 1.204 12 P CA -0.052 63.004 63.100 -0.073 0.000 0.768 12 P CB 0.471 32.097 31.700 -0.124 0.000 0.842 13 M N 2.303 121.926 119.600 0.038 0.000 2.530 13 M HA 0.321 4.799 4.480 -0.003 0.000 0.307 13 M C 0.339 176.755 176.300 0.194 0.000 1.161 13 M CA -0.801 54.548 55.300 0.083 0.000 0.903 13 M CB 1.820 34.460 32.600 0.067 0.000 1.711 13 M HN 0.201 nan 8.290 nan 0.000 0.451 14 N N 0.840 119.614 118.700 0.124 0.000 2.294 14 N HA 0.009 4.747 4.740 -0.003 0.000 0.248 14 N C 0.445 175.933 175.510 -0.037 0.000 1.300 14 N CA -0.087 53.020 53.050 0.095 0.000 0.925 14 N CB 0.372 38.839 38.487 -0.033 0.000 1.188 14 N HN 0.640 nan 8.380 nan 0.000 0.512 15 Q N 0.726 120.414 119.800 -0.187 0.000 2.170 15 Q HA -0.160 4.178 4.340 -0.003 0.000 0.203 15 Q C 0.478 176.293 176.000 -0.310 0.000 0.976 15 Q CA 1.721 57.219 55.803 -0.508 0.000 0.858 15 Q CB -0.198 28.379 28.738 -0.268 0.000 0.907 15 Q HN 0.650 nan 8.270 nan 0.000 0.433 16 D N -2.155 118.151 120.400 -0.158 0.000 2.328 16 D HA 0.117 4.755 4.640 -0.003 0.000 0.226 16 D C 1.053 177.310 176.300 -0.071 0.000 1.066 16 D CA 0.696 54.637 54.000 -0.100 0.000 0.861 16 D CB -0.189 40.572 40.800 -0.065 0.000 0.912 16 D HN 0.395 nan 8.370 nan 0.000 0.521 17 G N 0.335 109.090 108.800 -0.074 0.000 2.199 17 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.254 17 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.254 17 G C 0.474 175.365 174.900 -0.015 0.000 0.982 17 G CA 0.451 45.534 45.100 -0.029 0.000 0.632 17 G HN 0.842 nan 8.290 nan 0.000 0.529 18 S N 0.055 115.742 115.700 -0.021 0.000 2.584 18 S HA 0.606 5.074 4.470 -0.003 0.000 0.270 18 S C 0.574 175.155 174.600 -0.031 0.000 1.346 18 S CA -0.402 57.790 58.200 -0.013 0.000 1.018 18 S CB 1.281 64.477 63.200 -0.006 0.000 0.899 18 S HN 0.615 nan 8.310 nan 0.000 0.542 19 I N 1.776 122.306 120.570 -0.067 0.000 2.556 19 I HA 0.089 4.258 4.170 -0.003 0.000 0.284 19 I C 0.847 176.850 176.117 -0.191 0.000 1.114 19 I CA 0.105 61.278 61.300 -0.212 0.000 1.418 19 I CB 0.265 37.980 38.000 -0.475 0.000 1.394 19 I HN 0.767 nan 8.210 nan 0.000 0.552 20 H N 6.097 125.021 119.070 -0.242 0.000 2.821 20 H HA 0.176 4.730 4.556 -0.002 0.000 0.262 20 H C 0.084 175.315 175.328 -0.160 0.000 1.402 20 H CA -0.381 55.590 56.048 -0.129 0.000 1.293 20 H CB 0.337 30.056 29.762 -0.071 0.000 1.533 20 H HN 0.600 nan 8.280 nan 0.000 0.528 21 Y N 2.354 122.762 120.300 0.180 0.000 2.293 21 Y HA -0.205 4.343 4.550 -0.003 0.000 0.291 21 Y C 1.945 177.871 175.900 0.044 0.000 1.137 21 Y CA 0.963 59.109 58.100 0.077 0.000 1.202 21 Y CB 0.135 38.617 38.460 0.036 0.000 0.990 21 Y HN 0.636 nan 8.280 nan 0.000 0.537 22 E N 0.034 120.396 120.200 0.270 0.000 2.077 22 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 22 E C 2.050 178.601 176.600 -0.083 0.000 0.989 22 E CA 1.567 58.027 56.400 0.100 0.000 0.800 22 E CB -0.263 29.549 29.700 0.186 0.000 0.746 22 E HN 0.542 nan 8.360 nan 0.000 0.452 23 Q N -0.347 119.303 119.800 -0.249 0.000 2.123 23 Q HA -0.066 4.272 4.340 -0.003 0.000 0.199 23 Q C 2.163 178.057 176.000 -0.176 0.000 0.966 23 Q CA 0.656 56.262 55.803 -0.328 0.000 0.845 23 Q CB -0.092 28.316 28.738 -0.550 0.000 0.907 23 Q HN 0.202 nan 8.270 nan 0.000 0.439 24 L N 1.073 122.222 121.223 -0.123 0.000 2.012 24 L HA -0.210 4.129 4.340 -0.003 0.000 0.210 24 L C 2.134 178.971 176.870 -0.055 0.000 1.073 24 L CA 1.812 56.609 54.840 -0.071 0.000 0.748 24 L CB -0.209 41.807 42.059 -0.071 0.000 0.891 24 L HN 0.002 nan 8.230 nan 0.000 0.431 25 R N -0.492 119.932 120.500 -0.126 0.000 2.081 25 R HA -0.201 4.137 4.340 -0.003 0.000 0.235 25 R C 2.077 178.265 176.300 -0.186 0.000 1.131 25 R CA 1.634 57.527 56.100 -0.344 0.000 0.960 25 R CB -0.662 29.234 30.300 -0.673 0.000 0.856 25 R HN 0.543 nan 8.270 nan 0.000 0.436 26 D N 0.628 120.962 120.400 -0.110 0.000 2.123 26 D HA -0.155 4.483 4.640 -0.003 0.000 0.196 26 D C 1.793 178.134 176.300 0.067 0.000 0.992 26 D CA 1.130 55.112 54.000 -0.029 0.000 0.833 26 D CB 0.016 40.756 40.800 -0.100 0.000 0.954 26 D HN 0.123 nan 8.370 nan 0.000 0.455 27 L N -0.038 121.228 121.223 0.071 0.000 2.093 27 L HA -0.103 4.236 4.340 -0.003 0.000 0.208 27 L C 2.559 179.667 176.870 0.398 0.000 1.085 27 L CA 0.581 55.578 54.840 0.262 0.000 0.755 27 L CB -0.392 41.804 42.059 0.230 0.000 0.904 27 L HN 0.188 nan 8.230 nan 0.000 0.435 28 I N -0.014 120.708 120.570 0.253 0.000 2.127 28 I HA -0.329 3.840 4.170 -0.003 0.000 0.241 28 I C 2.176 178.459 176.117 0.277 0.000 1.075 28 I CA 1.403 62.859 61.300 0.260 0.000 1.334 28 I CB -0.399 37.746 38.000 0.242 0.000 1.040 28 I HN 0.275 nan 8.210 nan 0.000 0.405 29 D N -0.228 120.339 120.400 0.278 0.000 2.117 29 D HA -0.237 4.401 4.640 -0.003 0.000 0.197 29 D C 1.681 178.119 176.300 0.230 0.000 0.987 29 D CA 1.095 55.236 54.000 0.234 0.000 0.829 29 D CB -0.387 40.554 40.800 0.235 0.000 0.961 29 D HN 0.447 nan 8.370 nan 0.000 0.460 30 W N 1.884 123.197 121.300 0.023 0.000 2.335 30 W HA -0.195 4.461 4.660 -0.007 0.000 0.311 30 W C 2.418 178.878 176.519 -0.099 0.000 1.213 30 W CA 1.536 58.844 57.345 -0.062 0.000 1.274 30 W CB -0.608 28.776 29.460 -0.125 0.000 1.148 30 W HN 0.102 nan 8.180 nan 0.000 0.498 31 H N -0.217 118.869 119.070 0.027 0.000 2.290 31 H HA -0.174 4.381 4.556 -0.001 0.000 0.298 31 H C 2.324 177.585 175.328 -0.111 0.000 1.087 31 H CA 2.461 58.412 56.048 -0.162 0.000 1.291 31 H CB -0.781 28.953 29.762 -0.048 0.000 1.369 31 H HN 0.209 nan 8.280 nan 0.000 0.492 32 I N 1.181 121.812 120.570 0.102 0.000 2.163 32 I HA -0.276 3.893 4.170 -0.003 0.000 0.243 32 I C 2.677 178.797 176.117 0.005 0.000 1.085 32 I CA 1.656 62.988 61.300 0.053 0.000 1.347 32 I CB -0.326 37.714 38.000 0.067 0.000 1.044 32 I HN 0.399 nan 8.210 nan 0.000 0.408 33 E N 0.511 120.712 120.200 0.001 0.000 2.265 33 E HA -0.203 4.145 4.350 -0.003 0.000 0.196 33 E C 1.193 177.751 176.600 -0.069 0.000 0.996 33 E CA 1.071 57.463 56.400 -0.015 0.000 0.832 33 E CB -0.347 29.367 29.700 0.022 0.000 0.756 33 E HN 0.512 nan 8.360 nan 0.000 0.491 34 N N 0.279 118.886 118.700 -0.154 0.000 2.270 34 N HA 0.064 4.802 4.740 -0.003 0.000 0.198 34 N C 0.632 176.062 175.510 -0.133 0.000 1.117 34 N CA 0.799 53.725 53.050 -0.205 0.000 0.845 34 N CB 1.353 39.574 38.487 -0.442 0.000 0.980 34 N HN 0.456 nan 8.380 nan 0.000 0.486 35 G N 0.515 109.270 108.800 -0.074 0.000 2.157 35 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.239 35 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.239 35 G C 0.198 175.092 174.900 -0.010 0.000 0.982 35 G CA 0.020 45.098 45.100 -0.036 0.000 0.650 35 G HN 0.265 nan 8.290 nan 0.000 0.527 36 T N 1.282 115.838 114.554 0.002 0.000 2.934 36 T HA 0.275 4.623 4.350 -0.003 0.000 0.306 36 T C 1.017 175.730 174.700 0.023 0.000 1.042 36 T CA 0.715 62.841 62.100 0.044 0.000 1.145 36 T CB 0.862 69.800 68.868 0.117 0.000 0.982 36 T HN 0.235 nan 8.240 nan 0.000 0.544 37 D N 1.416 121.825 120.400 0.016 0.000 2.346 37 D HA 0.202 4.840 4.640 -0.003 0.000 0.206 37 D C 1.039 177.335 176.300 -0.007 0.000 1.001 37 D CA 0.365 54.367 54.000 0.005 0.000 0.871 37 D CB 0.650 41.453 40.800 0.005 0.000 0.943 37 D HN 0.722 nan 8.370 nan 0.000 0.518 38 G N 0.247 109.033 108.800 -0.023 0.000 2.523 38 G HA2 0.509 4.467 3.960 -0.003 0.000 0.291 38 G HA3 0.509 4.467 3.960 -0.003 0.000 0.291 38 G C -1.847 173.013 174.900 -0.066 0.000 1.450 38 G CA -0.734 44.346 45.100 -0.033 0.000 0.790 38 G HN -0.005 nan 8.290 nan 0.000 0.496 39 I N 0.541 121.077 120.570 -0.057 0.000 2.447 39 I HA 0.375 4.543 4.170 -0.003 0.000 0.287 39 I C -0.365 175.712 176.117 -0.067 0.000 1.023 39 I CA -1.044 60.205 61.300 -0.086 0.000 1.083 39 I CB 2.362 40.327 38.000 -0.057 0.000 1.245 39 I HN 0.207 nan 8.210 nan 0.000 0.434 40 V N 5.845 125.701 119.914 -0.097 0.000 2.368 40 V HA 0.548 4.666 4.120 -0.003 0.000 0.266 40 V C 0.567 176.622 176.094 -0.065 0.000 1.045 40 V CA -0.445 61.808 62.300 -0.078 0.000 0.899 40 V CB 1.043 32.800 31.823 -0.109 0.000 1.006 40 V HN 0.797 nan 8.190 nan 0.000 0.470 41 A N 3.958 126.758 122.820 -0.033 0.000 2.306 41 A HA 0.659 4.977 4.320 -0.003 0.000 0.314 41 A C 0.602 178.158 177.584 -0.047 0.000 1.164 41 A CA -0.445 51.572 52.037 -0.033 0.000 0.822 41 A CB 0.974 19.973 19.000 -0.002 0.000 1.130 41 A HN 1.528 nan 8.150 nan 0.000 0.496 42 V N 1.632 121.495 119.914 -0.085 0.000 5.325 42 V HA -0.253 3.865 4.120 -0.003 0.000 0.291 42 V C 1.242 177.285 176.094 -0.085 0.000 0.541 42 V CA 1.013 63.220 62.300 -0.154 0.000 0.687 42 V CB -2.380 29.256 31.823 -0.311 0.000 0.491 42 V HN 1.515 nan 8.190 nan 0.000 1.145 43 G N 0.087 108.864 108.800 -0.038 0.000 2.516 43 G HA2 0.370 4.328 3.960 -0.003 0.000 0.276 43 G HA3 0.370 4.328 3.960 -0.003 0.000 0.276 43 G C 1.032 175.952 174.900 0.033 0.000 1.390 43 G CA 0.442 45.552 45.100 0.016 0.000 1.050 43 G HN 0.423 nan 8.290 nan 0.000 0.519 44 T N 0.051 114.661 114.554 0.093 0.000 2.665 44 T HA -0.161 4.187 4.350 -0.003 0.000 0.268 44 T C 2.542 177.274 174.700 0.054 0.000 1.035 44 T CA 2.092 64.247 62.100 0.091 0.000 1.151 44 T CB -0.486 68.479 68.868 0.161 0.000 0.862 44 T HN 0.437 nan 8.240 nan 0.000 0.438 45 T N 0.902 115.481 114.554 0.043 0.000 2.995 45 T HA 0.063 4.411 4.350 -0.003 0.000 0.269 45 T C 1.993 176.682 174.700 -0.018 0.000 1.091 45 T CA 0.983 63.091 62.100 0.013 0.000 1.128 45 T CB -0.379 68.485 68.868 -0.007 0.000 0.891 45 T HN 0.518 nan 8.240 nan 0.000 0.492 46 G N 0.596 109.378 108.800 -0.030 0.000 3.088 46 G HA2 0.162 4.120 3.960 -0.003 0.000 0.212 46 G HA3 0.162 4.120 3.960 -0.003 0.000 0.212 46 G C 0.130 174.994 174.900 -0.060 0.000 1.173 46 G CA -0.272 44.796 45.100 -0.055 0.000 0.779 46 G HN 0.547 nan 8.290 nan 0.000 0.540 47 E N -0.232 119.949 120.200 -0.032 0.000 2.416 47 E HA -0.271 4.077 4.350 -0.003 0.000 0.249 47 E C 1.859 178.442 176.600 -0.029 0.000 1.124 47 E CA 0.233 56.620 56.400 -0.021 0.000 0.732 47 E CB -1.501 28.189 29.700 -0.017 0.000 1.286 47 E HN 0.622 nan 8.360 nan 0.000 0.394 48 S N -0.859 114.818 115.700 -0.038 0.000 2.392 48 S HA -0.292 4.176 4.470 -0.003 0.000 0.232 48 S C 2.110 176.807 174.600 0.162 0.000 1.041 48 S CA 1.212 59.415 58.200 0.004 0.000 1.026 48 S CB -0.175 63.069 63.200 0.075 0.000 0.845 48 S HN 0.551 nan 8.310 nan 0.000 0.465 49 A N 1.747 124.601 122.820 0.057 0.000 1.969 49 A HA 0.010 4.328 4.320 -0.003 0.000 0.218 49 A C 2.391 180.003 177.584 0.046 0.000 1.169 49 A CA 1.859 53.910 52.037 0.023 0.000 0.635 49 A CB -1.095 17.874 19.000 -0.051 0.000 0.810 49 A HN 0.839 nan 8.150 nan 0.000 0.445 50 T N -3.659 110.922 114.554 0.046 0.000 3.092 50 T HA 0.523 4.871 4.350 -0.003 0.000 0.258 50 T C 0.013 174.749 174.700 0.060 0.000 1.031 50 T CA -0.383 61.740 62.100 0.040 0.000 0.925 50 T CB -0.185 68.694 68.868 0.019 0.000 1.036 50 T HN -0.019 nan 8.240 nan 0.000 0.544 51 L N 3.329 124.616 121.223 0.106 0.000 2.325 51 L HA 0.570 4.908 4.340 -0.003 0.000 0.279 51 L C 0.810 177.809 176.870 0.216 0.000 1.054 51 L CA -0.345 54.582 54.840 0.144 0.000 0.804 51 L CB 1.569 43.692 42.059 0.107 0.000 1.200 51 L HN 0.395 nan 8.230 nan 0.000 0.436 52 S N 1.556 117.347 115.700 0.153 0.000 2.608 52 S HA 0.217 4.685 4.470 -0.003 0.000 0.261 52 S C 1.301 175.969 174.600 0.113 0.000 1.314 52 S CA -0.626 57.634 58.200 0.101 0.000 0.992 52 S CB 0.784 64.024 63.200 0.068 0.000 0.935 52 S HN 0.323 nan 8.310 nan 0.000 0.564 53 V N 1.662 121.574 119.914 -0.003 0.000 2.332 53 V HA -0.162 3.956 4.120 -0.003 0.000 0.248 53 V C 2.659 178.786 176.094 0.056 0.000 1.055 53 V CA 2.424 64.692 62.300 -0.053 0.000 1.038 53 V CB -1.409 30.374 31.823 -0.066 0.000 0.651 53 V HN 0.869 nan 8.190 nan 0.000 0.450 54 E N 0.277 120.514 120.200 0.062 0.000 2.058 54 E HA -0.230 4.119 4.350 -0.003 0.000 0.194 54 E C 2.197 178.868 176.600 0.118 0.000 0.997 54 E CA 1.632 58.078 56.400 0.076 0.000 0.801 54 E CB -0.322 29.413 29.700 0.058 0.000 0.746 54 E HN 0.678 nan 8.360 nan 0.000 0.450 55 E N -0.395 119.889 120.200 0.141 0.000 2.110 55 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 55 E C 2.066 178.781 176.600 0.193 0.000 0.988 55 E CA 0.855 57.354 56.400 0.166 0.000 0.804 55 E CB -0.176 29.607 29.700 0.138 0.000 0.745 55 E HN 0.458 nan 8.360 nan 0.000 0.458 56 H N -0.025 119.084 119.070 0.066 0.000 2.289 56 H HA -0.118 4.436 4.556 -0.002 0.000 0.296 56 H C 2.247 177.618 175.328 0.072 0.000 1.091 56 H CA 1.751 57.838 56.048 0.064 0.000 1.274 56 H CB 0.045 29.842 29.762 0.058 0.000 1.364 56 H HN 0.155 nan 8.280 nan 0.000 0.490 57 T N 0.610 115.287 114.554 0.205 0.000 2.708 57 T HA -0.147 4.201 4.350 -0.003 0.000 0.266 57 T C 2.283 177.051 174.700 0.112 0.000 1.037 57 T CA 1.141 63.318 62.100 0.129 0.000 1.146 57 T CB -0.473 68.449 68.868 0.091 0.000 0.865 57 T HN 0.448 nan 8.240 nan 0.000 0.435 58 A N 0.910 123.806 122.820 0.125 0.000 1.908 58 A HA -0.082 4.237 4.320 -0.003 0.000 0.218 58 A C 2.597 180.303 177.584 0.202 0.000 1.181 58 A CA 1.586 53.698 52.037 0.124 0.000 0.627 58 A CB -1.073 18.018 19.000 0.152 0.000 0.818 58 A HN 0.359 nan 8.150 nan 0.000 0.445 59 V N 0.157 120.213 119.914 0.237 0.000 2.295 59 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 59 V C 2.434 178.614 176.094 0.143 0.000 1.049 59 V CA 2.049 64.485 62.300 0.227 0.000 1.024 59 V CB -0.723 31.146 31.823 0.077 0.000 0.648 59 V HN 0.578 nan 8.190 nan 0.000 0.447 60 I N -0.060 120.571 120.570 0.101 0.000 2.163 60 I HA -0.289 3.879 4.170 -0.003 0.000 0.243 60 I C 2.554 178.719 176.117 0.080 0.000 1.085 60 I CA 1.819 63.168 61.300 0.081 0.000 1.347 60 I CB -0.474 37.574 38.000 0.079 0.000 1.044 60 I HN 0.388 nan 8.210 nan 0.000 0.408 61 E N 0.875 121.121 120.200 0.077 0.000 2.058 61 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 61 E C 2.365 179.004 176.600 0.064 0.000 0.997 61 E CA 1.411 57.845 56.400 0.055 0.000 0.801 61 E CB -0.261 29.459 29.700 0.033 0.000 0.746 61 E HN 0.547 nan 8.360 nan 0.000 0.450 62 A N 0.887 123.760 122.820 0.087 0.000 1.902 62 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 62 A C 2.502 180.171 177.584 0.142 0.000 1.181 62 A CA 1.252 53.355 52.037 0.110 0.000 0.623 62 A CB -0.616 18.501 19.000 0.195 0.000 0.818 62 A HN 0.120 nan 8.150 nan 0.000 0.443 63 V N -0.502 119.491 119.914 0.131 0.000 2.307 63 V HA -0.213 3.906 4.120 -0.003 0.000 0.245 63 V C 2.571 178.731 176.094 0.110 0.000 1.045 63 V CA 1.875 64.247 62.300 0.120 0.000 1.024 63 V CB -0.802 31.071 31.823 0.083 0.000 0.651 63 V HN 0.363 nan 8.190 nan 0.000 0.449 64 V N 0.197 120.160 119.914 0.083 0.000 2.287 64 V HA -0.344 3.774 4.120 -0.003 0.000 0.248 64 V C 2.448 178.578 176.094 0.061 0.000 1.053 64 V CA 2.607 64.944 62.300 0.061 0.000 1.027 64 V CB -0.692 31.158 31.823 0.045 0.000 0.646 64 V HN 0.588 nan 8.190 nan 0.000 0.447 65 K N -0.687 119.757 120.400 0.072 0.000 2.057 65 K HA -0.264 4.054 4.320 -0.003 0.000 0.207 65 K C 2.248 178.894 176.600 0.077 0.000 1.049 65 K CA 2.134 58.459 56.287 0.064 0.000 0.931 65 K CB -0.248 32.291 32.500 0.065 0.000 0.714 65 K HN 0.613 nan 8.250 nan 0.000 0.440 66 H N -0.404 118.688 119.070 0.038 0.000 2.403 66 H HA 0.036 4.589 4.556 -0.004 0.000 0.298 66 H C 1.711 177.064 175.328 0.041 0.000 1.059 66 H CA 1.282 57.355 56.048 0.043 0.000 1.363 66 H CB 0.187 29.984 29.762 0.058 0.000 1.410 66 H HN -0.011 nan 8.280 nan 0.000 0.528 67 V N 0.571 120.530 119.914 0.075 0.000 2.407 67 V HA -0.170 3.948 4.120 -0.003 0.000 0.248 67 V C 1.567 177.646 176.094 -0.025 0.000 1.055 67 V CA 1.099 63.416 62.300 0.027 0.000 1.049 67 V CB -1.202 30.656 31.823 0.057 0.000 0.662 67 V HN 0.745 nan 8.190 nan 0.000 0.455 68 A N 0.003 122.810 122.820 -0.021 0.000 2.687 68 A HA -0.293 4.025 4.320 -0.003 0.000 0.299 68 A C 1.012 178.586 177.584 -0.016 0.000 1.497 68 A CA 0.984 53.004 52.037 -0.029 0.000 0.751 68 A CB -1.508 17.453 19.000 -0.065 0.000 1.048 68 A HN 0.524 nan 8.150 nan 0.000 0.464 69 K N -2.761 117.639 120.400 -0.001 0.000 3.407 69 K HA -0.258 4.060 4.320 -0.003 0.000 0.312 69 K C 1.031 177.635 176.600 0.006 0.000 1.302 69 K CA 1.768 58.058 56.287 0.005 0.000 0.931 69 K CB -1.520 30.980 32.500 -0.001 0.000 1.257 69 K HN 0.888 nan 8.250 nan 0.000 0.454 70 R N 0.398 120.900 120.500 0.003 0.000 2.075 70 R HA -0.058 4.280 4.340 -0.003 0.000 0.232 70 R C 1.355 177.665 176.300 0.016 0.000 1.126 70 R CA 1.695 57.798 56.100 0.006 0.000 0.963 70 R CB 0.069 30.369 30.300 0.000 0.000 0.858 70 R HN 0.253 nan 8.270 nan 0.000 0.435 71 V N -2.902 117.026 119.914 0.024 0.000 3.130 71 V HA 0.496 4.614 4.120 -0.003 0.000 0.310 71 V C -2.762 173.359 176.094 0.046 0.000 1.158 71 V CA -3.091 59.228 62.300 0.030 0.000 1.029 71 V CB 2.140 33.977 31.823 0.024 0.000 1.057 71 V HN -0.126 nan 8.190 nan 0.000 0.436 72 P HA 0.198 nan 4.420 nan 0.000 0.265 72 P C -0.573 176.784 177.300 0.095 0.000 1.193 72 P CA 0.230 63.401 63.100 0.119 0.000 0.765 72 P CB 0.816 32.615 31.700 0.165 0.000 0.823 73 V N 5.300 125.284 119.914 0.116 0.000 2.398 73 V HA 0.357 4.475 4.120 -0.003 0.000 0.286 73 V C 0.535 176.710 176.094 0.134 0.000 1.026 73 V CA -0.464 61.889 62.300 0.088 0.000 0.868 73 V CB 1.167 33.028 31.823 0.063 0.000 0.982 73 V HN 0.357 nan 8.190 nan 0.000 0.443 74 I N 4.190 124.812 120.570 0.086 0.000 2.389 74 I HA 0.664 4.832 4.170 -0.003 0.000 0.288 74 I C 0.368 176.517 176.117 0.054 0.000 0.999 74 I CA -0.439 60.916 61.300 0.091 0.000 1.129 74 I CB 1.751 39.752 38.000 0.003 0.000 1.288 74 I HN 0.656 nan 8.210 nan 0.000 0.444 75 A N 4.847 127.713 122.820 0.076 0.000 2.274 75 A HA 0.689 5.007 4.320 -0.003 0.000 0.309 75 A C 0.483 178.117 177.584 0.083 0.000 1.226 75 A CA -0.516 51.563 52.037 0.069 0.000 0.853 75 A CB 0.553 19.602 19.000 0.081 0.000 1.146 75 A HN 0.834 nan 8.150 nan 0.000 0.518 76 G N 1.417 110.259 108.800 0.071 0.000 2.334 76 G HA2 0.403 4.361 3.960 -0.003 0.000 0.261 76 G HA3 0.403 4.361 3.960 -0.003 0.000 0.261 76 G C 0.634 175.647 174.900 0.189 0.000 1.257 76 G CA 0.626 45.796 45.100 0.116 0.000 0.935 76 G HN 1.268 nan 8.290 nan 0.000 0.480 77 T N -0.214 114.468 114.554 0.214 0.000 3.332 77 T HA 0.378 4.726 4.350 -0.003 0.000 0.304 77 T C 0.950 175.792 174.700 0.236 0.000 0.971 77 T CA 0.187 62.418 62.100 0.218 0.000 0.954 77 T CB 0.373 69.341 68.868 0.166 0.000 1.175 77 T HN 0.730 nan 8.240 nan 0.000 0.519 78 G N 0.803 109.774 108.800 0.285 0.000 2.491 78 G HA2 0.606 4.564 3.960 -0.003 0.000 0.242 78 G HA3 0.606 4.564 3.960 -0.003 0.000 0.242 78 G C -0.282 174.810 174.900 0.320 0.000 1.266 78 G CA -0.049 45.250 45.100 0.331 0.000 0.844 78 G HN 0.943 nan 8.290 nan 0.000 0.571 79 A N 1.378 124.384 122.820 0.311 0.000 2.612 79 A HA 0.582 4.900 4.320 -0.003 0.000 0.293 79 A C 0.116 177.681 177.584 -0.033 0.000 1.075 79 A CA -0.598 51.584 52.037 0.242 0.000 0.680 79 A CB 1.285 20.378 19.000 0.156 0.000 1.279 79 A HN 0.858 nan 8.150 nan 0.000 0.411 80 N N 0.981 119.476 118.700 -0.341 0.000 2.295 80 N HA 0.086 4.824 4.740 -0.003 0.000 0.221 80 N C -0.488 174.865 175.510 -0.262 0.000 1.129 80 N CA -0.060 52.645 53.050 -0.575 0.000 0.836 80 N CB 0.328 38.221 38.487 -0.990 0.000 1.040 80 N HN 0.475 nan 8.380 nan 0.000 0.494 81 N N -0.239 118.415 118.700 -0.078 0.000 2.549 81 N HA 0.159 4.897 4.740 -0.003 0.000 0.290 81 N C -0.186 175.365 175.510 0.069 0.000 1.122 81 N CA -0.186 52.858 53.050 -0.009 0.000 0.885 81 N CB 1.445 39.928 38.487 -0.005 0.000 1.455 81 N HN -0.106 nan 8.380 nan 0.000 0.521 82 T N 1.467 116.076 114.554 0.090 0.000 2.788 82 T HA -0.067 4.281 4.350 -0.003 0.000 0.268 82 T C 1.826 176.516 174.700 -0.016 0.000 1.044 82 T CA 1.260 63.396 62.100 0.060 0.000 1.139 82 T CB 0.191 69.089 68.868 0.050 0.000 0.867 82 T HN 0.330 nan 8.240 nan 0.000 0.454 83 V N 1.639 121.552 119.914 -0.002 0.000 2.287 83 V HA -0.202 3.916 4.120 -0.003 0.000 0.248 83 V C 2.474 178.566 176.094 -0.004 0.000 1.053 83 V CA 1.738 64.033 62.300 -0.009 0.000 1.027 83 V CB -0.581 31.239 31.823 -0.005 0.000 0.646 83 V HN 0.566 nan 8.190 nan 0.000 0.447 84 E N 0.212 120.416 120.200 0.007 0.000 2.110 84 E HA -0.179 4.169 4.350 -0.003 0.000 0.193 84 E C 2.328 178.938 176.600 0.018 0.000 0.988 84 E CA 1.248 57.654 56.400 0.010 0.000 0.804 84 E CB -0.347 29.363 29.700 0.017 0.000 0.745 84 E HN 0.611 nan 8.360 nan 0.000 0.458 85 A N 1.302 124.141 122.820 0.031 0.000 1.877 85 A HA -0.183 4.135 4.320 -0.003 0.000 0.216 85 A C 2.195 179.780 177.584 0.002 0.000 1.186 85 A CA 1.130 53.186 52.037 0.033 0.000 0.620 85 A CB -0.629 18.367 19.000 -0.007 0.000 0.822 85 A HN 0.136 nan 8.150 nan 0.000 0.443 86 I N -0.162 120.390 120.570 -0.030 0.000 2.208 86 I HA -0.323 3.845 4.170 -0.003 0.000 0.245 86 I C 2.940 179.057 176.117 -0.000 0.000 1.097 86 I CA 1.192 62.479 61.300 -0.022 0.000 1.363 86 I CB -0.275 37.706 38.000 -0.032 0.000 1.051 86 I HN 0.368 nan 8.210 nan 0.000 0.413 87 A N 0.615 123.436 122.820 0.001 0.000 1.930 87 A HA -0.120 4.199 4.320 -0.003 0.000 0.217 87 A C 2.292 179.885 177.584 0.014 0.000 1.175 87 A CA 1.246 53.285 52.037 0.004 0.000 0.627 87 A CB -0.724 18.275 19.000 -0.002 0.000 0.815 87 A HN 0.375 nan 8.150 nan 0.000 0.443 88 L N -0.731 120.504 121.223 0.020 0.000 2.056 88 L HA -0.147 4.191 4.340 -0.003 0.000 0.207 88 L C 2.860 179.769 176.870 0.065 0.000 1.078 88 L CA 1.444 56.310 54.840 0.044 0.000 0.749 88 L CB -0.513 41.582 42.059 0.060 0.000 0.901 88 L HN 0.318 nan 8.230 nan 0.000 0.433 89 S N -0.635 115.099 115.700 0.058 0.000 2.368 89 S HA -0.231 4.238 4.470 -0.003 0.000 0.225 89 S C 1.949 176.572 174.600 0.038 0.000 1.030 89 S CA 1.278 59.511 58.200 0.055 0.000 0.999 89 S CB -0.165 63.063 63.200 0.047 0.000 0.844 89 S HN 0.435 nan 8.310 nan 0.000 0.459 90 Q N 0.489 120.304 119.800 0.026 0.000 2.084 90 Q HA -0.048 4.290 4.340 -0.003 0.000 0.202 90 Q C 2.504 178.518 176.000 0.024 0.000 0.978 90 Q CA 1.347 57.161 55.803 0.019 0.000 0.844 90 Q CB -0.335 28.410 28.738 0.011 0.000 0.898 90 Q HN 0.595 nan 8.270 nan 0.000 0.426 91 A N 1.124 123.963 122.820 0.032 0.000 1.902 91 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 91 A C 2.298 179.910 177.584 0.046 0.000 1.181 91 A CA 1.626 53.687 52.037 0.039 0.000 0.623 91 A CB -0.795 18.235 19.000 0.049 0.000 0.818 91 A HN 0.403 nan 8.150 nan 0.000 0.443 92 A N -0.442 122.412 122.820 0.056 0.000 1.902 92 A HA -0.190 4.129 4.320 -0.003 0.000 0.217 92 A C 2.035 179.639 177.584 0.034 0.000 1.181 92 A CA 1.836 53.907 52.037 0.057 0.000 0.623 92 A CB -0.558 18.485 19.000 0.072 0.000 0.818 92 A HN 0.674 nan 8.150 nan 0.000 0.443 93 E N -0.248 119.967 120.200 0.024 0.000 2.077 93 E HA -0.236 4.112 4.350 -0.003 0.000 0.193 93 E C 2.083 178.686 176.600 0.005 0.000 0.989 93 E CA 1.489 57.893 56.400 0.006 0.000 0.800 93 E CB -0.129 29.572 29.700 0.002 0.000 0.746 93 E HN 0.608 nan 8.360 nan 0.000 0.452 94 K N -0.198 120.210 120.400 0.012 0.000 2.148 94 K HA -0.086 4.232 4.320 -0.003 0.000 0.204 94 K C 1.817 178.425 176.600 0.013 0.000 1.050 94 K CA 1.012 57.305 56.287 0.011 0.000 0.942 94 K CB -0.074 32.434 32.500 0.014 0.000 0.724 94 K HN 0.144 nan 8.250 nan 0.000 0.446 95 A N 0.069 122.901 122.820 0.022 0.000 2.167 95 A HA 0.127 4.445 4.320 -0.003 0.000 0.214 95 A C 1.297 178.893 177.584 0.020 0.000 1.151 95 A CA 1.039 53.092 52.037 0.026 0.000 0.735 95 A CB -0.335 18.689 19.000 0.040 0.000 0.802 95 A HN 0.534 nan 8.150 nan 0.000 0.467 96 G N -2.021 106.785 108.800 0.011 0.000 2.132 96 G HA2 0.130 4.088 3.960 -0.003 0.000 0.234 96 G HA3 0.130 4.088 3.960 -0.003 0.000 0.234 96 G C 0.416 175.317 174.900 0.001 0.000 0.989 96 G CA 0.281 45.382 45.100 0.001 0.000 0.676 96 G HN 1.531 nan 8.290 nan 0.000 0.522 97 A N -0.220 122.606 122.820 0.011 0.000 2.448 97 A HA 0.521 4.839 4.320 -0.003 0.000 0.239 97 A C 1.251 178.818 177.584 -0.027 0.000 1.080 97 A CA 0.896 52.943 52.037 0.017 0.000 0.779 97 A CB 0.333 19.358 19.000 0.041 0.000 1.026 97 A HN 0.229 nan 8.150 nan 0.000 0.499 98 D N -0.919 119.464 120.400 -0.028 0.000 2.240 98 D HA 0.121 4.759 4.640 -0.003 0.000 0.206 98 D C -0.441 175.571 176.300 -0.480 0.000 0.963 98 D CA 1.582 55.459 54.000 -0.205 0.000 0.863 98 D CB 0.110 40.849 40.800 -0.102 0.000 0.973 98 D HN 0.600 nan 8.370 nan 0.000 0.501 99 Y N -0.626 119.667 120.300 -0.011 0.000 2.615 99 Y HA 0.272 4.821 4.550 -0.003 0.000 0.341 99 Y C 0.326 176.224 175.900 -0.003 0.000 1.089 99 Y CA -1.218 56.872 58.100 -0.016 0.000 1.049 99 Y CB 1.626 40.063 38.460 -0.039 0.000 1.296 99 Y HN -0.335 nan 8.280 nan 0.000 0.470 100 T N -0.393 114.267 114.554 0.176 0.000 2.945 100 T HA 0.686 5.034 4.350 -0.003 0.000 0.286 100 T C -1.511 173.253 174.700 0.108 0.000 1.025 100 T CA -0.754 61.423 62.100 0.128 0.000 1.039 100 T CB 1.701 70.637 68.868 0.114 0.000 1.068 100 T HN 0.479 nan 8.240 nan 0.000 0.497 101 L N 1.945 123.226 121.223 0.096 0.000 2.316 101 L HA 0.697 5.035 4.340 -0.003 0.000 0.280 101 L C -0.408 176.580 176.870 0.197 0.000 1.006 101 L CA -0.114 54.774 54.840 0.080 0.000 0.836 101 L CB 1.664 43.719 42.059 -0.007 0.000 1.221 101 L HN 0.861 nan 8.230 nan 0.000 0.418 102 S N 4.077 119.930 115.700 0.255 0.000 2.659 102 S HA 0.552 5.021 4.470 -0.003 0.000 0.312 102 S C -0.946 173.990 174.600 0.561 0.000 1.114 102 S CA -0.482 57.958 58.200 0.401 0.000 1.063 102 S CB 1.257 64.716 63.200 0.433 0.000 0.996 102 S HN 0.537 nan 8.310 nan 0.000 0.478 103 V N 6.244 126.468 119.914 0.518 0.000 2.649 103 V HA 0.413 4.531 4.120 -0.003 0.000 0.292 103 V C 0.222 176.572 176.094 0.427 0.000 1.055 103 V CA -0.304 62.221 62.300 0.375 0.000 1.023 103 V CB 1.511 33.417 31.823 0.138 0.000 0.992 103 V HN 0.748 nan 8.190 nan 0.000 0.480 104 V N 9.219 129.353 119.914 0.367 0.000 2.726 104 V HA 0.009 4.127 4.120 -0.003 0.000 0.304 104 V C -1.948 174.114 176.094 -0.053 0.000 1.115 104 V CA -0.489 61.906 62.300 0.157 0.000 1.264 104 V CB 0.119 32.018 31.823 0.128 0.000 0.867 104 V HN 0.877 nan 8.190 nan 0.000 0.498 105 P HA 0.041 nan 4.420 nan 0.000 0.261 105 P C -0.908 176.193 177.300 -0.332 0.000 1.173 105 P CA 0.451 63.244 63.100 -0.512 0.000 0.760 105 P CB 0.070 31.390 31.700 -0.634 0.000 0.783 106 Y N 2.187 122.459 120.300 -0.047 0.000 2.403 106 Y HA 0.432 4.980 4.550 -0.003 0.000 0.323 106 Y C 1.420 177.379 175.900 0.100 0.000 1.226 106 Y CA -1.152 56.956 58.100 0.013 0.000 1.235 106 Y CB 0.114 38.593 38.460 0.033 0.000 1.248 106 Y HN 0.513 nan 8.280 nan 0.000 0.489 107 Y N 0.911 121.257 120.300 0.076 0.000 2.749 107 Y HA -0.451 4.097 4.550 -0.003 0.000 0.482 107 Y C 1.328 177.208 175.900 -0.033 0.000 1.210 107 Y CA 2.433 60.560 58.100 0.045 0.000 2.729 107 Y CB -1.542 36.986 38.460 0.113 0.000 0.974 107 Y HN 0.822 nan 8.280 nan 0.000 0.548 108 N N 1.518 120.164 118.700 -0.089 0.000 2.398 108 N HA 0.047 4.785 4.740 -0.003 0.000 0.188 108 N C -0.150 175.264 175.510 -0.161 0.000 1.122 108 N CA 1.026 53.983 53.050 -0.155 0.000 0.866 108 N CB -0.247 38.192 38.487 -0.081 0.000 0.970 108 N HN 0.587 nan 8.380 nan 0.000 0.462 109 K N 0.567 120.877 120.400 -0.150 0.000 3.689 109 K HA -0.117 4.201 4.320 -0.003 0.000 0.276 109 K C -2.185 174.353 176.600 -0.104 0.000 0.932 109 K CA 0.321 56.537 56.287 -0.118 0.000 0.758 109 K CB -1.230 31.198 32.500 -0.120 0.000 1.500 109 K HN 0.461 nan 8.250 nan 0.000 0.448 110 P HA 0.003 nan 4.420 nan 0.000 0.272 110 P C 0.205 177.472 177.300 -0.056 0.000 1.230 110 P CA -0.268 62.775 63.100 -0.096 0.000 0.788 110 P CB 0.855 32.472 31.700 -0.138 0.000 0.949 111 S N 1.124 116.803 115.700 -0.035 0.000 2.596 111 S HA 0.004 4.472 4.470 -0.003 0.000 0.260 111 S C 1.409 176.017 174.600 0.014 0.000 1.336 111 S CA -0.436 57.758 58.200 -0.010 0.000 0.993 111 S CB 0.213 63.410 63.200 -0.005 0.000 0.923 111 S HN 0.393 nan 8.310 nan 0.000 0.567 112 Q N 0.567 120.384 119.800 0.029 0.000 2.152 112 Q HA -0.179 4.159 4.340 -0.003 0.000 0.206 112 Q C 2.034 178.094 176.000 0.099 0.000 0.985 112 Q CA 2.139 57.979 55.803 0.062 0.000 0.863 112 Q CB -0.732 28.032 28.738 0.043 0.000 0.904 112 Q HN 0.948 nan 8.270 nan 0.000 0.422 113 E N 0.026 120.269 120.200 0.071 0.000 2.072 113 E HA -0.091 4.257 4.350 -0.003 0.000 0.191 113 E C 1.970 178.651 176.600 0.136 0.000 0.985 113 E CA 1.394 57.859 56.400 0.109 0.000 0.801 113 E CB -0.707 29.029 29.700 0.059 0.000 0.750 113 E HN 0.361 nan 8.360 nan 0.000 0.452 114 G N 0.930 109.769 108.800 0.065 0.000 2.446 114 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.217 114 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.217 114 G C 1.710 176.622 174.900 0.020 0.000 1.168 114 G CA 1.186 46.301 45.100 0.025 0.000 0.771 114 G HN 0.341 nan 8.290 nan 0.000 0.551 115 I N -0.737 119.851 120.570 0.031 0.000 2.179 115 I HA -0.185 3.983 4.170 -0.003 0.000 0.242 115 I C 2.453 178.677 176.117 0.178 0.000 1.088 115 I CA 1.411 62.733 61.300 0.036 0.000 1.357 115 I CB -0.390 37.680 38.000 0.116 0.000 1.051 115 I HN 0.233 nan 8.210 nan 0.000 0.409 116 Y N 1.889 122.266 120.300 0.128 0.000 2.081 116 Y HA -0.343 4.205 4.550 -0.003 0.000 0.280 116 Y C 2.731 178.709 175.900 0.131 0.000 1.163 116 Y CA 1.795 59.987 58.100 0.154 0.000 1.135 116 Y CB -0.355 38.162 38.460 0.094 0.000 0.970 116 Y HN 0.154 nan 8.280 nan 0.000 0.498 117 Q N -0.781 119.061 119.800 0.071 0.000 2.124 117 Q HA -0.249 4.089 4.340 -0.003 0.000 0.202 117 Q C 2.201 178.163 176.000 -0.064 0.000 0.977 117 Q CA 2.014 57.793 55.803 -0.039 0.000 0.850 117 Q CB -0.855 27.918 28.738 0.059 0.000 0.901 117 Q HN 0.753 nan 8.270 nan 0.000 0.429 118 H N -0.143 118.828 119.070 -0.165 0.000 2.267 118 H HA -0.144 4.410 4.556 -0.003 0.000 0.297 118 H C 1.546 176.734 175.328 -0.232 0.000 1.080 118 H CA 1.988 57.880 56.048 -0.261 0.000 1.278 118 H CB -0.222 29.277 29.762 -0.438 0.000 1.365 118 H HN 0.121 nan 8.280 nan 0.000 0.489 119 F N 0.751 120.676 119.950 -0.042 0.000 2.259 119 F HA 0.037 4.563 4.527 -0.003 0.000 0.298 119 F C 2.635 178.330 175.800 -0.176 0.000 1.088 119 F CA 1.200 59.132 58.000 -0.113 0.000 1.358 119 F CB -0.425 38.584 39.000 0.014 0.000 1.040 119 F HN 0.176 nan 8.300 nan 0.000 0.505 120 K N 0.055 120.385 120.400 -0.116 0.000 2.026 120 K HA -0.162 4.156 4.320 -0.003 0.000 0.208 120 K C 1.922 178.451 176.600 -0.118 0.000 1.048 120 K CA 1.945 58.106 56.287 -0.211 0.000 0.929 120 K CB -0.308 31.903 32.500 -0.483 0.000 0.713 120 K HN 0.164 nan 8.250 nan 0.000 0.439 121 T N 1.528 116.008 114.554 -0.124 0.000 2.746 121 T HA -0.101 4.247 4.350 -0.003 0.000 0.267 121 T C 1.857 176.506 174.700 -0.085 0.000 1.039 121 T CA 1.502 63.545 62.100 -0.094 0.000 1.142 121 T CB -0.158 68.653 68.868 -0.095 0.000 0.866 121 T HN 0.187 nan 8.240 nan 0.000 0.444 122 I N 1.433 121.934 120.570 -0.115 0.000 2.179 122 I HA -0.196 3.972 4.170 -0.003 0.000 0.242 122 I C 2.904 179.009 176.117 -0.020 0.000 1.088 122 I CA 1.240 62.493 61.300 -0.079 0.000 1.357 122 I CB -0.472 37.475 38.000 -0.088 0.000 1.051 122 I HN 0.186 nan 8.210 nan 0.000 0.409 123 A N 0.295 123.115 122.820 0.000 0.000 1.933 123 A HA -0.217 4.101 4.320 -0.003 0.000 0.218 123 A C 2.189 179.773 177.584 -0.001 0.000 1.175 123 A CA 1.679 53.724 52.037 0.013 0.000 0.628 123 A CB -0.577 18.436 19.000 0.022 0.000 0.814 123 A HN 0.474 nan 8.150 nan 0.000 0.444 124 E N -0.503 119.688 120.200 -0.015 0.000 2.274 124 E HA 0.035 4.384 4.350 -0.003 0.000 0.194 124 E C 1.866 178.459 176.600 -0.012 0.000 0.996 124 E CA 0.613 57.006 56.400 -0.013 0.000 0.840 124 E CB -0.141 29.547 29.700 -0.019 0.000 0.772 124 E HN 0.620 nan 8.360 nan 0.000 0.491 125 A N 1.124 123.934 122.820 -0.016 0.000 2.218 125 A HA 0.035 4.353 4.320 -0.003 0.000 0.209 125 A C 1.159 178.739 177.584 -0.007 0.000 1.168 125 A CA 0.658 52.687 52.037 -0.014 0.000 0.804 125 A CB -0.011 18.976 19.000 -0.021 0.000 0.834 125 A HN 0.256 nan 8.150 nan 0.000 0.482 126 T N -5.686 108.866 114.554 -0.004 0.000 2.864 126 T HA 0.587 4.935 4.350 -0.003 0.000 0.289 126 T C 0.430 175.130 174.700 -0.001 0.000 1.082 126 T CA 0.205 62.305 62.100 -0.000 0.000 1.009 126 T CB 1.671 70.543 68.868 0.006 0.000 1.234 126 T HN -0.161 nan 8.240 nan 0.000 0.526 127 S N -0.657 115.041 115.700 -0.004 0.000 2.539 127 S HA 0.328 4.796 4.470 -0.003 0.000 0.226 127 S C 0.810 175.399 174.600 -0.019 0.000 1.054 127 S CA -0.531 57.663 58.200 -0.010 0.000 0.910 127 S CB -0.200 62.991 63.200 -0.015 0.000 0.818 127 S HN 0.722 nan 8.310 nan 0.000 0.490 128 I N 4.235 124.792 120.570 -0.021 0.000 2.775 128 I HA 0.092 4.260 4.170 -0.003 0.000 0.290 128 I C -2.646 173.455 176.117 -0.027 0.000 1.203 128 I CA -1.983 59.292 61.300 -0.042 0.000 1.433 128 I CB 0.912 38.898 38.000 -0.025 0.000 1.354 128 I HN -0.003 nan 8.210 nan 0.000 0.579 129 P HA 0.130 nan 4.420 nan 0.000 0.271 129 P C -0.969 176.391 177.300 0.099 0.000 1.216 129 P CA -0.063 63.040 63.100 0.005 0.000 0.771 129 P CB 0.667 32.333 31.700 -0.057 0.000 0.864 130 M N 4.009 123.668 119.600 0.099 0.000 2.294 130 M HA 0.450 4.928 4.480 -0.003 0.000 0.335 130 M C -1.174 175.149 176.300 0.039 0.000 1.079 130 M CA -0.656 54.695 55.300 0.084 0.000 0.982 130 M CB 0.882 33.521 32.600 0.064 0.000 1.651 130 M HN 0.153 nan 8.290 nan 0.000 0.437 131 I N 7.075 127.649 120.570 0.007 0.000 2.307 131 I HA 0.296 4.464 4.170 -0.003 0.000 0.289 131 I C 0.138 176.207 176.117 -0.081 0.000 1.021 131 I CA -0.765 60.483 61.300 -0.087 0.000 1.224 131 I CB 0.579 38.496 38.000 -0.139 0.000 1.376 131 I HN 0.696 nan 8.210 nan 0.000 0.470 132 I N 3.988 124.461 120.570 -0.163 0.000 2.764 132 I HA 0.365 4.533 4.170 -0.003 0.000 0.294 132 I C -1.085 175.022 176.117 -0.016 0.000 1.045 132 I CA -0.337 60.768 61.300 -0.325 0.000 1.340 132 I CB 1.089 38.620 38.000 -0.783 0.000 1.436 132 I HN 0.501 nan 8.210 nan 0.000 0.567 133 Y N 4.111 124.367 120.300 -0.074 0.000 2.315 133 Y HA 0.451 5.000 4.550 -0.002 0.000 0.324 133 Y C -1.497 174.471 175.900 0.113 0.000 1.062 133 Y CA -1.786 56.337 58.100 0.039 0.000 1.159 133 Y CB 0.920 39.421 38.460 0.068 0.000 1.145 133 Y HN 0.786 nan 8.280 nan 0.000 0.442 134 N N 3.918 122.765 118.700 0.244 0.000 2.426 134 N HA 0.532 5.270 4.740 -0.003 0.000 0.275 134 N C -1.683 173.829 175.510 0.004 0.000 1.019 134 N CA -0.173 52.926 53.050 0.081 0.000 0.941 134 N CB 1.584 40.146 38.487 0.126 0.000 1.123 134 N HN 0.455 nan 8.380 nan 0.000 0.486 135 V N 6.713 126.543 119.914 -0.139 0.000 2.670 135 V HA 0.387 4.505 4.120 -0.003 0.000 0.258 135 V C -2.140 173.912 176.094 -0.070 0.000 0.906 135 V CA -1.416 60.819 62.300 -0.109 0.000 0.887 135 V CB 1.451 33.133 31.823 -0.234 0.000 1.059 135 V HN 0.647 nan 8.190 nan 0.000 0.484 136 P HA -0.040 nan 4.420 nan 0.000 0.219 136 P C 1.623 178.914 177.300 -0.015 0.000 1.146 136 P CA 1.690 64.783 63.100 -0.011 0.000 0.808 136 P CB 0.165 31.867 31.700 0.003 0.000 0.779 137 G N -0.713 108.071 108.800 -0.026 0.000 2.535 137 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.218 137 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.218 137 G C 1.568 176.454 174.900 -0.024 0.000 1.122 137 G CA 0.410 45.491 45.100 -0.032 0.000 0.769 137 G HN 0.297 nan 8.290 nan 0.000 0.549 138 R N -1.112 119.374 120.500 -0.024 0.000 2.342 138 R HA 0.082 4.420 4.340 -0.003 0.000 0.204 138 R C 2.342 178.660 176.300 0.031 0.000 0.882 138 R CA 1.051 57.147 56.100 -0.007 0.000 1.041 138 R CB 0.233 30.514 30.300 -0.032 0.000 1.188 138 R HN 0.372 nan 8.270 nan 0.000 0.598 139 T N -2.435 112.132 114.554 0.022 0.000 3.022 139 T HA 0.178 4.527 4.350 -0.003 0.000 0.250 139 T C 1.359 176.075 174.700 0.026 0.000 1.060 139 T CA 0.472 62.605 62.100 0.055 0.000 1.013 139 T CB 0.409 69.295 68.868 0.030 0.000 0.982 139 T HN -0.048 nan 8.240 nan 0.000 0.508 140 V N 0.080 120.001 119.914 0.011 0.000 0.550 140 V HA -0.299 3.819 4.120 -0.003 0.000 0.092 140 V C 1.360 177.451 176.094 -0.007 0.000 2.065 140 V CA 1.506 63.805 62.300 -0.002 0.000 3.496 140 V CB -2.444 29.373 31.823 -0.010 0.000 0.788 140 V HN 0.914 nan 8.190 nan 0.000 0.820 141 V N -0.179 119.727 119.914 -0.012 0.000 2.843 141 V HA 0.629 4.747 4.120 -0.003 0.000 0.305 141 V C 0.341 176.439 176.094 0.007 0.000 1.065 141 V CA 0.792 63.087 62.300 -0.008 0.000 1.116 141 V CB 1.525 33.336 31.823 -0.020 0.000 0.968 141 V HN 0.904 nan 8.190 nan 0.000 0.487 142 S N 5.214 120.924 115.700 0.018 0.000 2.449 142 S HA 0.539 5.007 4.470 -0.003 0.000 0.310 142 S C -0.362 174.270 174.600 0.054 0.000 1.096 142 S CA -0.861 57.360 58.200 0.035 0.000 1.095 142 S CB 1.034 64.254 63.200 0.034 0.000 1.007 142 S HN 1.053 nan 8.310 nan 0.000 0.474 143 M N 5.896 125.546 119.600 0.083 0.000 2.227 143 M HA 0.196 4.674 4.480 -0.003 0.000 0.349 143 M C 0.543 176.902 176.300 0.098 0.000 1.443 143 M CA -0.164 55.205 55.300 0.115 0.000 1.110 143 M CB 0.224 32.930 32.600 0.177 0.000 1.773 143 M HN 0.814 nan 8.290 nan 0.000 0.463 144 T N 1.836 116.439 114.554 0.082 0.000 2.813 144 T HA 0.167 4.516 4.350 -0.003 0.000 0.297 144 T C 0.995 175.738 174.700 0.072 0.000 1.036 144 T CA -0.676 61.462 62.100 0.065 0.000 1.044 144 T CB 0.502 69.397 68.868 0.044 0.000 0.993 144 T HN 0.736 nan 8.240 nan 0.000 0.535 145 N N 0.911 119.648 118.700 0.061 0.000 2.149 145 N HA -0.129 4.610 4.740 -0.003 0.000 0.188 145 N C 1.521 177.053 175.510 0.036 0.000 1.019 145 N CA 1.601 54.684 53.050 0.056 0.000 0.857 145 N CB -0.754 37.759 38.487 0.044 0.000 0.997 145 N HN 0.900 nan 8.380 nan 0.000 0.426 146 D N -0.200 120.214 120.400 0.024 0.000 2.104 146 D HA -0.101 4.537 4.640 -0.003 0.000 0.194 146 D C 1.479 177.787 176.300 0.014 0.000 0.994 146 D CA 1.597 55.600 54.000 0.005 0.000 0.830 146 D CB -0.277 40.520 40.800 -0.006 0.000 0.959 146 D HN 0.133 nan 8.370 nan 0.000 0.452 147 T N 0.073 114.655 114.554 0.047 0.000 2.720 147 T HA -0.124 4.224 4.350 -0.003 0.000 0.268 147 T C 2.094 176.870 174.700 0.127 0.000 1.037 147 T CA 1.303 63.464 62.100 0.101 0.000 1.144 147 T CB -0.356 68.600 68.868 0.146 0.000 0.864 147 T HN 0.217 nan 8.240 nan 0.000 0.444 148 I N 0.730 121.360 120.570 0.100 0.000 2.208 148 I HA -0.154 4.014 4.170 -0.003 0.000 0.245 148 I C 2.217 178.318 176.117 -0.027 0.000 1.097 148 I CA 1.266 62.616 61.300 0.083 0.000 1.363 148 I CB -0.402 37.668 38.000 0.116 0.000 1.051 148 I HN 0.205 nan 8.210 nan 0.000 0.413 149 L N -0.071 121.125 121.223 -0.046 0.000 2.141 149 L HA -0.139 4.199 4.340 -0.003 0.000 0.209 149 L C 2.730 179.545 176.870 -0.091 0.000 1.094 149 L CA 1.043 55.811 54.840 -0.120 0.000 0.763 149 L CB -0.542 41.470 42.059 -0.079 0.000 0.908 149 L HN 0.176 nan 8.230 nan 0.000 0.437 150 R N 0.260 120.751 120.500 -0.016 0.000 2.070 150 R HA -0.150 4.188 4.340 -0.003 0.000 0.233 150 R C 2.275 178.661 176.300 0.142 0.000 1.137 150 R CA 1.304 57.427 56.100 0.038 0.000 0.945 150 R CB -0.516 29.771 30.300 -0.020 0.000 0.845 150 R HN 0.292 nan 8.270 nan 0.000 0.430 151 L N 0.300 121.628 121.223 0.175 0.000 2.191 151 L HA -0.101 4.237 4.340 -0.003 0.000 0.212 151 L C 2.532 179.394 176.870 -0.013 0.000 1.103 151 L CA 0.861 55.784 54.840 0.138 0.000 0.769 151 L CB -0.468 41.676 42.059 0.141 0.000 0.908 151 L HN 0.265 nan 8.230 nan 0.000 0.438 152 A N -0.265 122.411 122.820 -0.240 0.000 2.121 152 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 152 A C 1.913 179.335 177.584 -0.270 0.000 1.154 152 A CA 1.201 52.861 52.037 -0.628 0.000 0.679 152 A CB -0.307 17.870 19.000 -1.370 0.000 0.795 152 A HN 0.493 nan 8.150 nan 0.000 0.458 153 E N -0.655 119.475 120.200 -0.117 0.000 2.474 153 E HA 0.209 4.557 4.350 -0.003 0.000 0.195 153 E C -0.502 176.109 176.600 0.019 0.000 1.039 153 E CA -0.293 56.084 56.400 -0.038 0.000 0.881 153 E CB 0.205 29.890 29.700 -0.026 0.000 0.970 153 E HN 0.609 nan 8.360 nan 0.000 0.486 154 I N 2.190 122.782 120.570 0.036 0.000 2.371 154 I HA 0.064 4.232 4.170 -0.003 0.000 0.290 154 I C -1.583 174.569 176.117 0.059 0.000 1.028 154 I CA -2.110 59.220 61.300 0.049 0.000 1.345 154 I CB 0.975 39.002 38.000 0.046 0.000 1.407 154 I HN -0.209 nan 8.210 nan 0.000 0.501 155 P HA -0.217 nan 4.420 nan 0.000 0.217 155 P C 0.576 177.915 177.300 0.065 0.000 1.162 155 P CA 1.570 64.701 63.100 0.052 0.000 0.901 155 P CB -0.058 31.663 31.700 0.035 0.000 0.793 156 N N -0.941 117.792 118.700 0.056 0.000 2.295 156 N HA 0.049 4.787 4.740 -0.003 0.000 0.221 156 N C -0.193 175.365 175.510 0.079 0.000 1.129 156 N CA 0.021 53.105 53.050 0.056 0.000 0.836 156 N CB -0.635 37.870 38.487 0.030 0.000 1.040 156 N HN 0.210 nan 8.380 nan 0.000 0.494 157 I N 1.472 122.110 120.570 0.113 0.000 2.307 157 I HA 0.093 4.261 4.170 -0.003 0.000 0.287 157 I C 0.988 177.280 176.117 0.292 0.000 1.054 157 I CA -0.689 60.707 61.300 0.161 0.000 1.218 157 I CB 1.619 39.711 38.000 0.153 0.000 1.398 157 I HN -0.069 nan 8.210 nan 0.000 0.475 158 V N 2.335 122.337 119.914 0.147 0.000 3.528 158 V HA 0.664 4.782 4.120 -0.003 0.000 0.294 158 V C 0.552 176.359 176.094 -0.478 0.000 1.404 158 V CA 0.249 62.578 62.300 0.048 0.000 1.065 158 V CB 0.160 32.030 31.823 0.078 0.000 0.904 158 V HN 0.726 nan 8.190 nan 0.000 0.435 159 G N -1.022 107.343 108.800 -0.726 0.000 2.506 159 G HA2 0.548 4.506 3.960 -0.003 0.000 0.292 159 G HA3 0.548 4.506 3.960 -0.003 0.000 0.292 159 G C -2.020 172.498 174.900 -0.635 0.000 1.425 159 G CA 0.050 44.459 45.100 -1.151 0.000 0.788 159 G HN 0.786 nan 8.290 nan 0.000 0.490 160 V N -0.277 119.385 119.914 -0.420 0.000 2.760 160 V HA 0.774 4.892 4.120 -0.003 0.000 0.309 160 V C -0.798 175.264 176.094 -0.053 0.000 1.077 160 V CA -1.005 61.249 62.300 -0.076 0.000 0.910 160 V CB 1.869 33.785 31.823 0.154 0.000 1.008 160 V HN 0.849 nan 8.190 nan 0.000 0.424 161 K N 4.696 125.078 120.400 -0.030 0.000 2.253 161 K HA 0.393 4.712 4.320 -0.003 0.000 0.277 161 K C -0.585 176.081 176.600 0.110 0.000 1.053 161 K CA -0.399 55.854 56.287 -0.057 0.000 0.892 161 K CB 0.793 33.126 32.500 -0.279 0.000 1.102 161 K HN 0.662 nan 8.250 nan 0.000 0.469 162 E N 3.636 123.880 120.200 0.072 0.000 2.073 162 E HA 0.229 4.577 4.350 -0.003 0.000 0.269 162 E C -0.570 176.068 176.600 0.063 0.000 0.917 162 E CA -0.166 56.318 56.400 0.139 0.000 0.757 162 E CB 1.618 31.458 29.700 0.233 0.000 1.111 162 E HN 0.748 nan 8.360 nan 0.000 0.410 163 A N 2.896 125.790 122.820 0.122 0.000 2.387 163 A HA -0.002 4.316 4.320 -0.003 0.000 0.234 163 A C 1.757 179.368 177.584 0.045 0.000 1.253 163 A CA 0.554 52.635 52.037 0.074 0.000 0.894 163 A CB -0.045 19.064 19.000 0.182 0.000 0.963 163 A HN 0.508 nan 8.150 nan 0.000 0.508 164 S N -0.762 114.977 115.700 0.065 0.000 2.419 164 S HA 0.127 4.595 4.470 -0.003 0.000 0.233 164 S C 1.769 176.392 174.600 0.039 0.000 1.016 164 S CA 1.429 59.658 58.200 0.049 0.000 0.974 164 S CB -0.709 62.530 63.200 0.064 0.000 0.786 164 S HN 1.870 nan 8.310 nan 0.000 0.492 165 G N 1.604 110.436 108.800 0.054 0.000 2.196 165 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.268 165 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.268 165 G C 0.094 175.037 174.900 0.072 0.000 0.975 165 G CA 0.314 45.449 45.100 0.059 0.000 0.648 165 G HN 0.700 nan 8.290 nan 0.000 0.538 166 N N 1.053 119.800 118.700 0.078 0.000 2.605 166 N HA 0.249 4.987 4.740 -0.003 0.000 0.258 166 N C 1.680 177.243 175.510 0.089 0.000 1.156 166 N CA -0.529 52.562 53.050 0.069 0.000 1.008 166 N CB -0.136 38.385 38.487 0.057 0.000 1.354 166 N HN 0.171 nan 8.380 nan 0.000 0.509 167 I N 1.501 122.122 120.570 0.085 0.000 2.394 167 I HA -0.127 4.041 4.170 -0.003 0.000 0.251 167 I C 2.149 178.289 176.117 0.038 0.000 1.136 167 I CA 0.799 62.150 61.300 0.086 0.000 1.425 167 I CB -1.206 36.844 38.000 0.082 0.000 1.079 167 I HN 0.496 nan 8.210 nan 0.000 0.425 168 G N 0.120 108.938 108.800 0.030 0.000 2.491 168 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.218 168 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.218 168 G C 1.861 176.769 174.900 0.014 0.000 1.180 168 G CA 1.252 46.361 45.100 0.015 0.000 0.774 168 G HN 0.412 nan 8.290 nan 0.000 0.562 169 S N 0.769 116.486 115.700 0.029 0.000 2.356 169 S HA -0.166 4.302 4.470 -0.003 0.000 0.223 169 S C 2.390 177.012 174.600 0.037 0.000 1.032 169 S CA 1.737 59.959 58.200 0.036 0.000 1.005 169 S CB -0.434 62.797 63.200 0.051 0.000 0.867 169 S HN 0.400 nan 8.310 nan 0.000 0.449 170 N N 1.523 120.254 118.700 0.053 0.000 2.094 170 N HA -0.051 4.687 4.740 -0.003 0.000 0.191 170 N C 1.697 177.148 175.510 -0.097 0.000 1.023 170 N CA 1.562 54.629 53.050 0.029 0.000 0.857 170 N CB -0.615 37.930 38.487 0.097 0.000 1.013 170 N HN 0.490 nan 8.380 nan 0.000 0.426 171 I N 1.477 121.993 120.570 -0.090 0.000 2.226 171 I HA -0.210 3.959 4.170 -0.003 0.000 0.245 171 I C 2.039 178.115 176.117 -0.068 0.000 1.100 171 I CA 1.072 62.306 61.300 -0.110 0.000 1.374 171 I CB -0.185 37.769 38.000 -0.078 0.000 1.057 171 I HN 0.165 nan 8.210 nan 0.000 0.413 172 E N 0.397 120.578 120.200 -0.032 0.000 2.110 172 E HA -0.251 4.098 4.350 -0.003 0.000 0.193 172 E C 2.135 178.732 176.600 -0.006 0.000 0.988 172 E CA 1.145 57.536 56.400 -0.015 0.000 0.804 172 E CB -0.188 29.511 29.700 -0.002 0.000 0.745 172 E HN 0.337 nan 8.360 nan 0.000 0.458 173 L N 1.199 122.425 121.223 0.005 0.000 2.027 173 L HA -0.127 4.211 4.340 -0.003 0.000 0.206 173 L C 2.149 179.040 176.870 0.035 0.000 1.074 173 L CA 1.395 56.258 54.840 0.038 0.000 0.745 173 L CB -0.304 41.804 42.059 0.082 0.000 0.898 173 L HN 0.043 nan 8.230 nan 0.000 0.433 174 I N 0.153 120.704 120.570 -0.031 0.000 2.151 174 I HA -0.347 3.821 4.170 -0.003 0.000 0.243 174 I C 1.952 178.059 176.117 -0.017 0.000 1.080 174 I CA 1.478 62.746 61.300 -0.054 0.000 1.339 174 I CB -0.492 37.384 38.000 -0.207 0.000 1.039 174 I HN 0.398 nan 8.210 nan 0.000 0.409 175 N N 0.396 119.078 118.700 -0.031 0.000 2.270 175 N HA -0.081 4.657 4.740 -0.003 0.000 0.181 175 N C 1.691 177.202 175.510 0.002 0.000 1.016 175 N CA 0.910 53.949 53.050 -0.018 0.000 0.870 175 N CB -0.135 38.336 38.487 -0.026 0.000 0.979 175 N HN 0.268 nan 8.380 nan 0.000 0.431 176 R N 0.480 120.985 120.500 0.007 0.000 2.280 176 R HA 0.288 4.627 4.340 -0.003 0.000 0.195 176 R C 0.368 176.674 176.300 0.009 0.000 0.935 176 R CA -0.139 55.964 56.100 0.005 0.000 1.033 176 R CB -0.263 30.035 30.300 -0.004 0.000 0.964 176 R HN 0.053 nan 8.270 nan 0.000 0.489 177 A N 3.456 126.304 122.820 0.046 0.000 2.531 177 A HA 0.262 4.580 4.320 -0.003 0.000 0.236 177 A C -1.945 175.673 177.584 0.057 0.000 1.062 177 A CA -0.825 51.253 52.037 0.070 0.000 0.760 177 A CB -0.296 18.856 19.000 0.253 0.000 0.995 177 A HN -0.029 nan 8.150 nan 0.000 0.501 178 P HA 0.058 nan 4.420 nan 0.000 0.268 178 P C 0.022 177.384 177.300 0.104 0.000 1.208 178 P CA -0.164 62.952 63.100 0.025 0.000 0.777 178 P CB 0.353 32.036 31.700 -0.027 0.000 0.875 179 E N 1.314 121.563 120.200 0.081 0.000 2.652 179 E HA 0.081 4.429 4.350 -0.003 0.000 0.255 179 E C 1.103 177.772 176.600 0.116 0.000 0.952 179 E CA 1.046 57.504 56.400 0.095 0.000 0.947 179 E CB -0.629 29.110 29.700 0.064 0.000 0.912 179 E HN 0.754 nan 8.360 nan 0.000 0.489 180 G N 3.873 112.749 108.800 0.126 0.000 2.217 180 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.246 180 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.246 180 G C -0.061 174.889 174.900 0.082 0.000 0.990 180 G CA 0.080 45.233 45.100 0.090 0.000 0.627 180 G HN 0.562 nan 8.290 nan 0.000 0.522 181 F N 2.301 122.236 119.950 -0.025 0.000 2.438 181 F HA 0.584 5.110 4.527 -0.002 0.000 0.356 181 F C 0.564 176.282 175.800 -0.136 0.000 1.099 181 F CA -0.745 57.226 58.000 -0.048 0.000 1.185 181 F CB 1.300 40.300 39.000 0.001 0.000 1.115 181 F HN 0.029 nan 8.300 nan 0.000 0.526 182 V N 7.308 126.805 119.914 -0.694 0.000 2.406 182 V HA 0.244 4.362 4.120 -0.003 0.000 0.272 182 V C -0.399 175.430 176.094 -0.441 0.000 1.043 182 V CA -0.632 61.228 62.300 -0.733 0.000 0.915 182 V CB 1.051 32.504 31.823 -0.618 0.000 0.988 182 V HN 0.531 nan 8.190 nan 0.000 0.466 183 V N 7.479 127.428 119.914 0.059 0.000 2.328 183 V HA 0.467 4.586 4.120 -0.003 0.000 0.278 183 V C -0.142 176.200 176.094 0.413 0.000 1.021 183 V CA -0.345 62.108 62.300 0.255 0.000 0.838 183 V CB 1.164 33.184 31.823 0.329 0.000 0.999 183 V HN 0.621 nan 8.190 nan 0.000 0.447 184 L N 3.402 124.751 121.223 0.210 0.000 2.346 184 L HA 0.574 4.912 4.340 -0.003 0.000 0.274 184 L C 0.453 177.098 176.870 -0.374 0.000 1.007 184 L CA -0.372 54.478 54.840 0.016 0.000 0.818 184 L CB 2.159 44.149 42.059 -0.114 0.000 1.284 184 L HN 0.618 nan 8.230 nan 0.000 0.424 185 S N 0.828 115.981 115.700 -0.912 0.000 2.548 185 S HA 0.365 4.833 4.470 -0.003 0.000 0.277 185 S C 0.819 175.130 174.600 -0.482 0.000 1.315 185 S CA -0.021 57.474 58.200 -1.175 0.000 1.050 185 S CB 1.081 63.554 63.200 -1.211 0.000 0.918 185 S HN 0.805 nan 8.310 nan 0.000 0.497 186 G N 2.404 111.008 108.800 -0.328 0.000 3.453 186 G HA2 0.201 4.159 3.960 -0.003 0.000 0.263 186 G HA3 0.201 4.159 3.960 -0.003 0.000 0.263 186 G C -0.431 174.394 174.900 -0.125 0.000 1.060 186 G CA -0.286 44.709 45.100 -0.175 0.000 0.793 186 G HN 0.693 nan 8.290 nan 0.000 0.532 187 D N -0.049 120.252 120.400 -0.165 0.000 2.454 187 D HA 0.244 4.882 4.640 -0.003 0.000 0.247 187 D C 0.624 176.820 176.300 -0.173 0.000 1.129 187 D CA -0.592 53.337 54.000 -0.118 0.000 0.877 187 D CB 1.151 41.921 40.800 -0.050 0.000 1.082 187 D HN -0.168 nan 8.370 nan 0.000 0.537 188 D N 1.651 121.898 120.400 -0.256 0.000 2.158 188 D HA -0.197 4.441 4.640 -0.003 0.000 0.197 188 D C 1.387 177.193 176.300 -0.823 0.000 0.995 188 D CA 1.044 54.736 54.000 -0.513 0.000 0.846 188 D CB 0.103 40.566 40.800 -0.561 0.000 0.941 188 D HN 0.632 nan 8.370 nan 0.000 0.456 189 H N -0.160 118.653 119.070 -0.428 0.000 2.457 189 H HA -0.061 4.493 4.556 -0.003 0.000 0.297 189 H C 1.526 176.788 175.328 -0.109 0.000 1.092 189 H CA 1.687 57.600 56.048 -0.226 0.000 1.309 189 H CB 0.026 29.764 29.762 -0.039 0.000 1.382 189 H HN 0.267 nan 8.280 nan 0.000 0.535 190 T N -3.081 111.484 114.554 0.018 0.000 3.252 190 T HA 0.574 4.923 4.350 -0.003 0.000 0.286 190 T C 1.721 176.459 174.700 0.063 0.000 1.013 190 T CA 0.266 62.407 62.100 0.068 0.000 0.914 190 T CB 0.339 69.269 68.868 0.104 0.000 1.131 190 T HN 0.233 nan 8.240 nan 0.000 0.529 191 A N 1.745 124.554 122.820 -0.018 0.000 1.902 191 A HA 0.099 4.417 4.320 -0.003 0.000 0.217 191 A C 2.092 179.726 177.584 0.082 0.000 1.181 191 A CA 1.500 53.544 52.037 0.012 0.000 0.623 191 A CB -0.755 18.278 19.000 0.055 0.000 0.818 191 A HN 0.512 nan 8.150 nan 0.000 0.443 192 L N 0.787 122.051 121.223 0.069 0.000 1.970 192 L HA -0.080 4.258 4.340 -0.003 0.000 0.212 192 L C -0.642 176.280 176.870 0.086 0.000 1.071 192 L CA 2.801 57.679 54.840 0.064 0.000 0.751 192 L CB -1.221 40.881 42.059 0.072 0.000 0.889 192 L HN 0.219 nan 8.230 nan 0.000 0.432 193 P HA -0.211 nan 4.420 nan 0.000 0.218 193 P C 1.845 179.210 177.300 0.108 0.000 1.149 193 P CA 1.471 64.623 63.100 0.086 0.000 0.817 193 P CB -0.355 31.395 31.700 0.082 0.000 0.785 194 F N 0.557 120.508 119.950 0.002 0.000 2.069 194 F HA -0.167 4.357 4.527 -0.004 0.000 0.298 194 F C 2.478 178.268 175.800 -0.017 0.000 1.113 194 F CA 1.832 59.832 58.000 -0.000 0.000 1.214 194 F CB -0.708 38.297 39.000 0.009 0.000 0.978 194 F HN -0.276 nan 8.300 nan 0.000 0.474 195 M N -0.414 119.345 119.600 0.265 0.000 2.132 195 M HA -0.202 4.277 4.480 -0.003 0.000 0.263 195 M C 2.196 178.501 176.300 0.008 0.000 1.065 195 M CA 1.468 56.840 55.300 0.119 0.000 1.122 195 M CB -0.585 32.068 32.600 0.088 0.000 1.365 195 M HN 0.200 nan 8.290 nan 0.000 0.411 196 L N -0.845 120.384 121.223 0.010 0.000 2.191 196 L HA -0.195 4.143 4.340 -0.003 0.000 0.212 196 L C 1.871 178.713 176.870 -0.047 0.000 1.103 196 L CA 0.602 55.432 54.840 -0.017 0.000 0.769 196 L CB -0.517 41.539 42.059 -0.004 0.000 0.908 196 L HN 0.414 nan 8.230 nan 0.000 0.438 197 C N 0.196 119.452 119.300 -0.072 0.000 2.625 197 C HA 0.396 4.855 4.460 -0.003 0.000 0.285 197 C C 1.652 176.544 174.990 -0.164 0.000 1.279 197 C CA 0.329 59.281 59.018 -0.111 0.000 1.698 197 C CB -1.033 26.632 27.740 -0.125 0.000 1.821 197 C HN 0.813 nan 8.230 nan 0.000 0.600 198 G N 0.101 108.801 108.800 -0.166 0.000 2.192 198 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.193 198 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.193 198 G C 0.360 175.089 174.900 -0.286 0.000 0.999 198 G CA -0.214 44.765 45.100 -0.201 0.000 0.659 198 G HN 0.744 nan 8.290 nan 0.000 0.503 199 G N -0.767 107.875 108.800 -0.263 0.000 2.491 199 G HA2 0.416 4.374 3.960 -0.003 0.000 0.238 199 G HA3 0.416 4.374 3.960 -0.003 0.000 0.238 199 G C 0.515 175.395 174.900 -0.033 0.000 1.277 199 G CA 0.450 45.495 45.100 -0.092 0.000 0.851 199 G HN 0.437 nan 8.290 nan 0.000 0.573 200 H N 0.215 119.373 119.070 0.148 0.000 2.482 200 H HA 0.332 4.886 4.556 -0.003 0.000 0.286 200 H C 1.547 176.908 175.328 0.054 0.000 1.017 200 H CA 1.269 57.356 56.048 0.065 0.000 1.322 200 H CB 0.649 30.422 29.762 0.018 0.000 1.426 200 H HN 0.848 nan 8.280 nan 0.000 0.546 201 G N -1.122 107.795 108.800 0.195 0.000 2.336 201 G HA2 0.368 4.326 3.960 -0.003 0.000 0.286 201 G HA3 0.368 4.326 3.960 -0.003 0.000 0.286 201 G C -1.853 173.063 174.900 0.028 0.000 1.269 201 G CA -0.375 44.781 45.100 0.093 0.000 0.873 201 G HN 0.022 nan 8.290 nan 0.000 0.494 202 V N 0.412 120.330 119.914 0.006 0.000 2.733 202 V HA 0.482 4.600 4.120 -0.003 0.000 0.306 202 V C -0.393 175.657 176.094 -0.074 0.000 1.084 202 V CA -0.462 61.811 62.300 -0.044 0.000 0.905 202 V CB 1.791 33.695 31.823 0.135 0.000 1.010 202 V HN 0.692 nan 8.190 nan 0.000 0.424 203 I N 3.632 124.102 120.570 -0.166 0.000 2.291 203 I HA 0.362 4.531 4.170 -0.003 0.000 0.292 203 I C 0.383 176.381 176.117 -0.199 0.000 1.064 203 I CA 0.347 61.532 61.300 -0.192 0.000 1.269 203 I CB 1.325 39.170 38.000 -0.258 0.000 1.418 203 I HN 0.698 nan 8.210 nan 0.000 0.485 204 T N 4.985 119.405 114.554 -0.223 0.000 2.807 204 T HA 0.363 4.711 4.350 -0.003 0.000 0.279 204 T C 0.834 175.354 174.700 -0.299 0.000 0.993 204 T CA -0.609 61.286 62.100 -0.342 0.000 0.970 204 T CB 1.641 70.080 68.868 -0.715 0.000 0.950 204 T HN 0.247 nan 8.240 nan 0.000 0.441 205 V N 4.526 124.305 119.914 -0.225 0.000 2.535 205 V HA 0.112 4.230 4.120 -0.003 0.000 0.246 205 V C 2.844 178.809 176.094 -0.215 0.000 1.045 205 V CA 1.693 63.893 62.300 -0.167 0.000 1.058 205 V CB -0.935 30.842 31.823 -0.075 0.000 0.689 205 V HN 0.994 nan 8.190 nan 0.000 0.461 206 A N 0.391 123.042 122.820 -0.281 0.000 2.019 206 A HA -0.058 4.261 4.320 -0.003 0.000 0.219 206 A C 2.376 179.832 177.584 -0.213 0.000 1.164 206 A CA 1.715 53.643 52.037 -0.182 0.000 0.644 206 A CB -0.617 18.393 19.000 0.016 0.000 0.805 206 A HN 0.550 nan 8.150 nan 0.000 0.449 207 A N 0.413 122.969 122.820 -0.441 0.000 2.076 207 A HA -0.210 4.108 4.320 -0.003 0.000 0.220 207 A C 1.867 179.480 177.584 0.047 0.000 1.160 207 A CA 1.499 53.422 52.037 -0.189 0.000 0.653 207 A CB -0.695 18.179 19.000 -0.210 0.000 0.801 207 A HN 0.609 nan 8.150 nan 0.000 0.455 208 N N 0.241 118.968 118.700 0.046 0.000 2.137 208 N HA -0.187 4.552 4.740 -0.003 0.000 0.190 208 N C 1.704 177.352 175.510 0.230 0.000 1.017 208 N CA 1.687 54.855 53.050 0.198 0.000 0.859 208 N CB -0.225 38.313 38.487 0.086 0.000 1.002 208 N HN 0.545 nan 8.380 nan 0.000 0.428 209 A N -0.547 122.345 122.820 0.120 0.000 2.169 209 A HA 0.503 4.821 4.320 -0.003 0.000 0.210 209 A C 0.949 178.615 177.584 0.136 0.000 1.168 209 A CA 0.691 52.813 52.037 0.141 0.000 0.813 209 A CB 0.483 19.526 19.000 0.071 0.000 0.861 209 A HN 0.198 nan 8.150 nan 0.000 0.481 210 A N -0.204 122.647 122.820 0.053 0.000 3.422 210 A HA 0.552 4.870 4.320 -0.003 0.000 0.271 210 A C -1.918 175.635 177.584 -0.052 0.000 1.104 210 A CA -0.591 51.454 52.037 0.013 0.000 0.899 210 A CB 0.371 19.405 19.000 0.058 0.000 1.309 210 A HN 0.092 nan 8.150 nan 0.000 0.580 211 P HA -0.210 nan 4.420 nan 0.000 0.215 211 P C 1.450 178.669 177.300 -0.135 0.000 1.157 211 P CA 1.291 64.234 63.100 -0.262 0.000 0.868 211 P CB 0.319 31.558 31.700 -0.770 0.000 0.788 212 K N -0.546 119.734 120.400 -0.200 0.000 2.025 212 K HA -0.126 4.192 4.320 -0.003 0.000 0.207 212 K C 2.180 178.754 176.600 -0.043 0.000 1.049 212 K CA 0.868 57.086 56.287 -0.115 0.000 0.933 212 K CB -0.626 31.800 32.500 -0.123 0.000 0.714 212 K HN -0.084 nan 8.250 nan 0.000 0.438 213 L N 0.834 122.046 121.223 -0.019 0.000 2.017 213 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 213 L C 2.018 178.901 176.870 0.022 0.000 1.073 213 L CA 1.662 56.503 54.840 0.003 0.000 0.745 213 L CB -0.784 41.284 42.059 0.015 0.000 0.894 213 L HN 0.196 nan 8.230 nan 0.000 0.432 214 F N 0.160 120.094 119.950 -0.026 0.000 2.102 214 F HA -0.181 4.343 4.527 -0.004 0.000 0.298 214 F C 2.369 178.167 175.800 -0.003 0.000 1.105 214 F CA 1.722 59.728 58.000 0.009 0.000 1.239 214 F CB -0.577 38.439 39.000 0.028 0.000 0.991 214 F HN 0.185 nan 8.300 nan 0.000 0.474 215 A N -0.178 122.695 122.820 0.088 0.000 1.908 215 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 215 A C 1.964 179.508 177.584 -0.067 0.000 1.181 215 A CA 2.089 54.135 52.037 0.014 0.000 0.627 215 A CB -0.997 18.014 19.000 0.019 0.000 0.818 215 A HN 0.410 nan 8.150 nan 0.000 0.445 216 D N -0.814 119.546 120.400 -0.067 0.000 2.117 216 D HA -0.159 4.479 4.640 -0.003 0.000 0.197 216 D C 1.908 178.143 176.300 -0.108 0.000 0.987 216 D CA 1.287 55.244 54.000 -0.073 0.000 0.829 216 D CB -0.381 40.386 40.800 -0.055 0.000 0.961 216 D HN 0.347 nan 8.370 nan 0.000 0.460 217 M N 0.490 119.990 119.600 -0.166 0.000 2.080 217 M HA -0.185 4.293 4.480 -0.003 0.000 0.260 217 M C 2.110 178.280 176.300 -0.216 0.000 1.068 217 M CA 1.381 56.558 55.300 -0.205 0.000 1.109 217 M CB -0.689 31.727 32.600 -0.307 0.000 1.342 217 M HN 0.117 nan 8.290 nan 0.000 0.405 218 C N -0.159 118.965 119.300 -0.293 0.000 2.413 218 C HA -0.171 4.288 4.460 -0.003 0.000 0.276 218 C C 2.882 177.813 174.990 -0.098 0.000 1.236 218 C CA 1.315 60.214 59.018 -0.198 0.000 1.735 218 C CB -1.273 26.367 27.740 -0.167 0.000 2.031 218 C HN 0.597 nan 8.230 nan 0.000 0.474 219 R N 0.853 121.305 120.500 -0.080 0.000 2.081 219 R HA -0.135 4.203 4.340 -0.003 0.000 0.235 219 R C 2.235 178.508 176.300 -0.045 0.000 1.131 219 R CA 1.737 57.809 56.100 -0.048 0.000 0.960 219 R CB -0.388 29.888 30.300 -0.040 0.000 0.856 219 R HN 0.510 nan 8.270 nan 0.000 0.436 220 A N 0.638 123.425 122.820 -0.055 0.000 1.877 220 A HA -0.109 4.209 4.320 -0.003 0.000 0.216 220 A C 2.352 179.911 177.584 -0.041 0.000 1.186 220 A CA 1.703 53.713 52.037 -0.045 0.000 0.620 220 A CB -0.829 18.142 19.000 -0.048 0.000 0.822 220 A HN 0.531 nan 8.150 nan 0.000 0.443 221 A N -0.255 122.534 122.820 -0.051 0.000 1.877 221 A HA -0.047 4.271 4.320 -0.003 0.000 0.216 221 A C 2.132 179.699 177.584 -0.029 0.000 1.186 221 A CA 1.544 53.559 52.037 -0.038 0.000 0.620 221 A CB -0.660 18.315 19.000 -0.042 0.000 0.822 221 A HN 0.473 nan 8.150 nan 0.000 0.443 222 L N -1.028 120.177 121.223 -0.030 0.000 2.275 222 L HA -0.166 4.172 4.340 -0.003 0.000 0.215 222 L C 2.425 179.280 176.870 -0.024 0.000 1.119 222 L CA 1.031 55.856 54.840 -0.025 0.000 0.790 222 L CB -0.366 41.684 42.059 -0.016 0.000 0.919 222 L HN 0.474 nan 8.230 nan 0.000 0.443 223 Q N -0.264 119.522 119.800 -0.024 0.000 2.403 223 Q HA 0.103 4.441 4.340 -0.003 0.000 0.203 223 Q C 1.294 177.282 176.000 -0.020 0.000 0.932 223 Q CA 0.486 56.277 55.803 -0.020 0.000 0.945 223 Q CB 0.495 29.222 28.738 -0.018 0.000 1.045 223 Q HN 0.542 nan 8.270 nan 0.000 0.511 224 G N 1.926 110.712 108.800 -0.022 0.000 2.147 224 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.244 224 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.244 224 G C -0.287 174.602 174.900 -0.018 0.000 1.005 224 G CA 0.289 45.376 45.100 -0.020 0.000 0.713 224 G HN 0.369 nan 8.290 nan 0.000 0.515 225 D N 0.366 120.755 120.400 -0.019 0.000 2.517 225 D HA 0.402 5.040 4.640 -0.003 0.000 0.220 225 D C 1.752 178.043 176.300 -0.016 0.000 1.158 225 D CA -0.585 53.405 54.000 -0.017 0.000 0.992 225 D CB -0.328 40.460 40.800 -0.019 0.000 1.058 225 D HN 0.323 nan 8.370 nan 0.000 0.516 226 I N 1.945 122.507 120.570 -0.012 0.000 2.202 226 I HA -0.237 3.932 4.170 -0.003 0.000 0.242 226 I C 2.405 178.517 176.117 -0.007 0.000 1.091 226 I CA 0.978 62.273 61.300 -0.009 0.000 1.368 226 I CB -0.088 37.909 38.000 -0.006 0.000 1.058 226 I HN 0.358 nan 8.210 nan 0.000 0.410 227 A N 0.741 123.557 122.820 -0.007 0.000 1.883 227 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 227 A C 2.266 179.845 177.584 -0.009 0.000 1.186 227 A CA 1.740 53.773 52.037 -0.006 0.000 0.624 227 A CB -0.864 18.132 19.000 -0.006 0.000 0.822 227 A HN 0.387 nan 8.150 nan 0.000 0.444 228 L N -0.397 120.817 121.223 -0.013 0.000 2.056 228 L HA 0.015 4.354 4.340 -0.003 0.000 0.207 228 L C 2.677 179.533 176.870 -0.024 0.000 1.078 228 L CA 2.099 56.928 54.840 -0.018 0.000 0.749 228 L CB -0.786 41.260 42.059 -0.021 0.000 0.901 228 L HN 0.341 nan 8.230 nan 0.000 0.433 229 A N -0.265 122.540 122.820 -0.025 0.000 1.908 229 A HA -0.248 4.070 4.320 -0.003 0.000 0.218 229 A C 2.425 179.999 177.584 -0.016 0.000 1.181 229 A CA 1.954 53.972 52.037 -0.032 0.000 0.627 229 A CB -0.591 18.391 19.000 -0.030 0.000 0.818 229 A HN 0.507 nan 8.150 nan 0.000 0.445 230 R N -0.922 119.576 120.500 -0.004 0.000 2.091 230 R HA -0.174 4.164 4.340 -0.003 0.000 0.238 230 R C 2.303 178.606 176.300 0.005 0.000 1.136 230 R CA 1.609 57.715 56.100 0.009 0.000 0.959 230 R CB -0.252 30.055 30.300 0.011 0.000 0.856 230 R HN 0.642 nan 8.270 nan 0.000 0.437 231 E N 1.125 121.322 120.200 -0.004 0.000 2.047 231 E HA -0.121 4.227 4.350 -0.003 0.000 0.191 231 E C 1.870 178.460 176.600 -0.016 0.000 0.987 231 E CA 1.278 57.673 56.400 -0.008 0.000 0.799 231 E CB -0.207 29.487 29.700 -0.010 0.000 0.752 231 E HN 0.244 nan 8.360 nan 0.000 0.449 232 L N 0.853 122.061 121.223 -0.025 0.000 2.056 232 L HA -0.137 4.201 4.340 -0.003 0.000 0.207 232 L C 2.659 179.507 176.870 -0.037 0.000 1.078 232 L CA 1.457 56.275 54.840 -0.037 0.000 0.749 232 L CB -0.838 41.189 42.059 -0.053 0.000 0.901 232 L HN 0.317 nan 8.230 nan 0.000 0.433 233 N N 0.530 119.220 118.700 -0.017 0.000 2.094 233 N HA -0.281 4.457 4.740 -0.003 0.000 0.191 233 N C 1.551 177.059 175.510 -0.003 0.000 1.023 233 N CA 2.112 55.181 53.050 0.032 0.000 0.857 233 N CB -0.018 38.521 38.487 0.087 0.000 1.013 233 N HN 0.309 nan 8.380 nan 0.000 0.426 234 D N 0.249 120.648 120.400 -0.002 0.000 2.149 234 D HA -0.110 4.528 4.640 -0.003 0.000 0.198 234 D C 2.026 178.290 176.300 -0.059 0.000 0.990 234 D CA 1.181 55.173 54.000 -0.013 0.000 0.839 234 D CB 0.038 40.838 40.800 0.001 0.000 0.948 234 D HN 0.280 nan 8.370 nan 0.000 0.460 235 R N -0.536 119.927 120.500 -0.062 0.000 2.152 235 R HA -0.007 4.331 4.340 -0.003 0.000 0.232 235 R C 2.158 178.380 176.300 -0.130 0.000 1.117 235 R CA 0.621 56.678 56.100 -0.071 0.000 0.981 235 R CB -0.167 30.106 30.300 -0.045 0.000 0.870 235 R HN 0.302 nan 8.270 nan 0.000 0.451 236 L N 0.127 121.216 121.223 -0.223 0.000 2.418 236 L HA 0.015 4.353 4.340 -0.003 0.000 0.218 236 L C 2.009 178.387 176.870 -0.819 0.000 1.125 236 L CA 0.360 54.942 54.840 -0.430 0.000 0.835 236 L CB -0.065 41.761 42.059 -0.388 0.000 0.953 236 L HN 0.130 nan 8.230 nan 0.000 0.454 237 I N 0.462 120.685 120.570 -0.578 0.000 2.208 237 I HA -0.221 3.948 4.170 -0.003 0.000 0.245 237 I C -0.381 175.640 176.117 -0.161 0.000 1.097 237 I CA 1.439 62.505 61.300 -0.390 0.000 1.363 237 I CB -1.118 36.855 38.000 -0.046 0.000 1.051 237 I HN 0.211 nan 8.210 nan 0.000 0.413 238 P HA -0.170 nan 4.420 nan 0.000 0.216 238 P C 1.823 179.115 177.300 -0.014 0.000 1.150 238 P CA 1.601 64.685 63.100 -0.026 0.000 0.837 238 P CB -0.009 31.676 31.700 -0.025 0.000 0.786 239 I N -2.336 118.187 120.570 -0.078 0.000 2.202 239 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 239 I C 2.230 178.396 176.117 0.081 0.000 1.091 239 I CA 1.400 62.689 61.300 -0.018 0.000 1.368 239 I CB -0.793 37.189 38.000 -0.030 0.000 1.058 239 I HN -0.068 nan 8.210 nan 0.000 0.410 240 Y N 0.818 121.121 120.300 0.005 0.000 2.151 240 Y HA -0.266 4.284 4.550 0.001 0.000 0.284 240 Y C 2.131 178.045 175.900 0.023 0.000 1.166 240 Y CA 0.801 58.840 58.100 -0.103 0.000 1.163 240 Y CB -1.216 37.121 38.460 -0.205 0.000 0.974 240 Y HN 0.251 nan 8.280 nan 0.000 0.511 241 D N -1.259 119.320 120.400 0.299 0.000 2.349 241 D HA -0.004 4.634 4.640 -0.003 0.000 0.224 241 D C 1.627 178.050 176.300 0.204 0.000 1.029 241 D CA 1.204 55.397 54.000 0.322 0.000 0.879 241 D CB -0.158 40.788 40.800 0.244 0.000 0.906 241 D HN 0.522 nan 8.370 nan 0.000 0.528 242 T N -3.758 110.881 114.554 0.141 0.000 2.975 242 T HA 0.106 4.454 4.350 -0.003 0.000 0.261 242 T C 1.640 176.352 174.700 0.020 0.000 0.984 242 T CA -0.283 61.865 62.100 0.079 0.000 0.911 242 T CB 0.136 69.032 68.868 0.046 0.000 1.127 242 T HN -0.173 nan 8.240 nan 0.000 0.514 243 M N 1.004 120.586 119.600 -0.030 0.000 2.374 243 M HA 0.284 4.762 4.480 -0.003 0.000 0.264 243 M C 0.172 176.107 176.300 -0.609 0.000 1.067 243 M CA 0.802 55.913 55.300 -0.316 0.000 1.103 243 M CB -1.093 31.251 32.600 -0.427 0.000 1.402 243 M HN 0.335 nan 8.290 nan 0.000 0.444 244 F N -1.196 118.791 119.950 0.061 0.000 2.805 244 F HA 0.134 4.659 4.527 -0.003 0.000 0.317 244 F C 1.846 177.677 175.800 0.052 0.000 1.146 244 F CA -0.671 57.364 58.000 0.057 0.000 1.265 244 F CB -0.895 38.147 39.000 0.070 0.000 0.992 244 F HN 0.206 nan 8.300 nan 0.000 0.511 245 C N -1.440 117.938 119.300 0.130 0.000 2.432 245 C HA 0.092 4.550 4.460 -0.003 0.000 0.282 245 C C 0.814 175.841 174.990 0.062 0.000 1.388 245 C CA 0.360 59.431 59.018 0.088 0.000 1.777 245 C CB -1.058 26.705 27.740 0.039 0.000 1.882 245 C HN 0.443 nan 8.230 nan 0.000 0.520 246 E N -0.024 120.208 120.200 0.053 0.000 2.416 246 E HA 0.437 4.785 4.350 -0.003 0.000 0.273 246 E C -2.927 173.716 176.600 0.073 0.000 0.935 246 E CA -2.156 54.271 56.400 0.045 0.000 0.784 246 E CB 1.230 30.932 29.700 0.003 0.000 1.301 246 E HN -0.049 nan 8.360 nan 0.000 0.454 247 P HA -0.038 nan 4.420 nan 0.000 0.264 247 P C -0.603 176.745 177.300 0.080 0.000 1.193 247 P CA 0.220 63.383 63.100 0.105 0.000 0.763 247 P CB 0.613 32.356 31.700 0.073 0.000 0.810 248 S N 4.278 120.053 115.700 0.125 0.000 2.562 248 S HA 0.223 4.691 4.470 -0.003 0.000 0.281 248 S C -1.656 172.967 174.600 0.039 0.000 1.333 248 S CA -1.013 57.203 58.200 0.027 0.000 1.052 248 S CB -0.198 63.025 63.200 0.039 0.000 0.884 248 S HN 0.327 nan 8.310 nan 0.000 0.506 249 P HA 0.330 nan 4.420 nan 0.000 0.257 249 P C 0.579 177.865 177.300 -0.024 0.000 1.737 249 P CA -0.215 62.862 63.100 -0.038 0.000 1.130 249 P CB 0.049 31.733 31.700 -0.028 0.000 1.572 250 A N 1.379 124.196 122.820 -0.007 0.000 1.883 250 A HA -0.111 4.207 4.320 -0.003 0.000 0.217 250 A C 2.273 179.881 177.584 0.040 0.000 1.186 250 A CA 2.260 54.309 52.037 0.021 0.000 0.624 250 A CB -1.238 17.771 19.000 0.016 0.000 0.822 250 A HN 0.317 nan 8.150 nan 0.000 0.444 251 A N -0.394 122.420 122.820 -0.009 0.000 1.874 251 A HA 0.088 4.406 4.320 -0.003 0.000 0.214 251 A C 0.302 177.908 177.584 0.038 0.000 1.189 251 A CA 1.334 53.382 52.037 0.018 0.000 0.615 251 A CB -1.318 17.648 19.000 -0.057 0.000 0.830 251 A HN 0.475 nan 8.150 nan 0.000 0.443 252 P HA -0.168 nan 4.420 nan 0.000 0.215 252 P C 1.111 178.411 177.300 -0.000 0.000 1.153 252 P CA 1.412 64.489 63.100 -0.038 0.000 0.853 252 P CB -0.136 31.509 31.700 -0.092 0.000 0.788 253 K N -1.533 118.869 120.400 0.002 0.000 2.057 253 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 253 K C 2.167 178.755 176.600 -0.021 0.000 1.049 253 K CA 1.448 57.724 56.287 -0.017 0.000 0.931 253 K CB -0.629 31.865 32.500 -0.011 0.000 0.714 253 K HN 0.137 nan 8.250 nan 0.000 0.440 254 W N 1.449 122.698 121.300 -0.086 0.000 2.358 254 W HA -0.208 4.449 4.660 -0.004 0.000 0.303 254 W C 2.201 178.674 176.519 -0.076 0.000 1.208 254 W CA 2.080 59.374 57.345 -0.085 0.000 1.274 254 W CB -0.242 29.177 29.460 -0.069 0.000 1.138 254 W HN 0.098 nan 8.180 nan 0.000 0.515 255 A N -0.246 122.656 122.820 0.136 0.000 1.873 255 A HA -0.258 4.061 4.320 -0.003 0.000 0.218 255 A C 1.970 179.444 177.584 -0.184 0.000 1.193 255 A CA 2.640 54.678 52.037 0.002 0.000 0.629 255 A CB -1.322 17.727 19.000 0.082 0.000 0.826 255 A HN 0.174 nan 8.150 nan 0.000 0.447 256 V N -0.520 119.304 119.914 -0.151 0.000 2.515 256 V HA -0.180 3.938 4.120 -0.003 0.000 0.250 256 V C 2.743 178.637 176.094 -0.333 0.000 1.058 256 V CA 2.165 64.342 62.300 -0.205 0.000 1.064 256 V CB -0.612 31.128 31.823 -0.137 0.000 0.675 256 V HN 0.652 nan 8.190 nan 0.000 0.461 257 S N -0.042 115.417 115.700 -0.400 0.000 2.368 257 S HA -0.135 4.334 4.470 -0.003 0.000 0.224 257 S C 2.184 176.435 174.600 -0.580 0.000 1.029 257 S CA 1.377 59.283 58.200 -0.490 0.000 0.988 257 S CB -0.295 62.567 63.200 -0.564 0.000 0.838 257 S HN 0.616 nan 8.310 nan 0.000 0.462 258 A N 0.983 123.328 122.820 -0.793 0.000 2.024 258 A HA 0.043 4.361 4.320 -0.003 0.000 0.220 258 A C 1.871 179.234 177.584 -0.368 0.000 1.164 258 A CA 1.192 52.825 52.037 -0.673 0.000 0.643 258 A CB -0.571 17.971 19.000 -0.764 0.000 0.806 258 A HN 0.588 nan 8.150 nan 0.000 0.451 259 L N -1.431 119.595 121.223 -0.329 0.000 2.591 259 L HA 0.246 4.584 4.340 -0.003 0.000 0.228 259 L C 1.524 178.206 176.870 -0.313 0.000 1.133 259 L CA 0.460 55.141 54.840 -0.266 0.000 0.880 259 L CB -0.128 41.789 42.059 -0.236 0.000 1.033 259 L HN 0.555 nan 8.230 nan 0.000 0.450 260 G N 0.706 109.313 108.800 -0.322 0.000 2.132 260 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.234 260 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.234 260 G C 0.869 175.576 174.900 -0.321 0.000 0.989 260 G CA 0.083 45.010 45.100 -0.288 0.000 0.676 260 G HN 0.436 nan 8.290 nan 0.000 0.522 261 R N -0.872 119.399 120.500 -0.381 0.000 2.446 261 R HA 0.455 4.793 4.340 -0.003 0.000 0.254 261 R C 1.064 177.164 176.300 -0.334 0.000 0.918 261 R CA 0.755 56.612 56.100 -0.406 0.000 1.069 261 R CB 0.504 30.441 30.300 -0.605 0.000 1.194 261 R HN 0.956 nan 8.270 nan 0.000 0.534 262 C N -1.756 117.363 119.300 -0.302 0.000 3.272 262 C HA 0.588 5.046 4.460 -0.003 0.000 0.363 262 C C -1.444 173.392 174.990 -0.257 0.000 1.514 262 C CA -1.123 57.738 59.018 -0.262 0.000 1.185 262 C CB 1.459 29.066 27.740 -0.221 0.000 1.716 262 C HN 0.030 nan 8.230 nan 0.000 0.440 263 E N 0.723 120.779 120.200 -0.239 0.000 2.249 263 E HA 0.580 4.928 4.350 -0.003 0.000 0.263 263 E C -2.270 174.107 176.600 -0.372 0.000 0.950 263 E CA -1.819 54.370 56.400 -0.351 0.000 0.827 263 E CB 1.299 30.735 29.700 -0.441 0.000 1.220 263 E HN 0.524 nan 8.360 nan 0.000 0.411 264 P HA -0.016 nan 4.420 nan 0.000 0.242 264 P C -0.678 176.571 177.300 -0.084 0.000 1.197 264 P CA 0.476 63.485 63.100 -0.152 0.000 0.765 264 P CB 0.153 31.888 31.700 0.059 0.000 0.936 265 H N 0.257 119.343 119.070 0.025 0.000 2.848 265 H HA 0.218 4.772 4.556 -0.002 0.000 0.341 265 H C 0.730 176.065 175.328 0.011 0.000 1.060 265 H CA -0.098 55.963 56.048 0.021 0.000 1.444 265 H CB 0.454 30.224 29.762 0.013 0.000 1.446 265 H HN -0.062 nan 8.280 nan 0.000 0.583 266 V N 0.852 120.850 119.914 0.140 0.000 3.130 266 V HA 0.605 4.723 4.120 -0.003 0.000 0.310 266 V C -0.002 176.124 176.094 0.053 0.000 1.158 266 V CA -1.371 60.972 62.300 0.072 0.000 1.029 266 V CB 2.529 34.383 31.823 0.051 0.000 1.057 266 V HN 0.616 nan 8.190 nan 0.000 0.436 267 R N 1.453 121.971 120.500 0.031 0.000 2.428 267 R HA 0.650 4.988 4.340 -0.003 0.000 0.294 267 R C -0.635 175.675 176.300 0.016 0.000 1.000 267 R CA -0.756 55.356 56.100 0.019 0.000 0.960 267 R CB 1.574 31.882 30.300 0.013 0.000 1.076 267 R HN 0.696 nan 8.270 nan 0.000 0.475 268 L N 4.248 125.478 121.223 0.011 0.000 2.514 268 L HA 0.033 4.371 4.340 -0.003 0.000 0.280 268 L C -0.882 175.991 176.870 0.005 0.000 1.223 268 L CA -0.825 54.020 54.840 0.008 0.000 0.864 268 L CB 0.376 42.438 42.059 0.005 0.000 1.118 268 L HN 0.513 nan 8.230 nan 0.000 0.494 269 P HA 0.080 nan 4.420 nan 0.000 0.249 269 P C 0.068 177.374 177.300 0.010 0.000 1.229 269 P CA 0.321 63.423 63.100 0.004 0.000 0.788 269 P CB 0.295 31.995 31.700 -0.001 0.000 1.072 270 L N 0.855 122.087 121.223 0.014 0.000 2.436 270 L HA 0.302 4.640 4.340 -0.003 0.000 0.265 270 L C 0.666 177.550 176.870 0.024 0.000 1.168 270 L CA -0.770 54.082 54.840 0.020 0.000 0.815 270 L CB 1.230 43.303 42.059 0.023 0.000 1.109 270 L HN -0.186 nan 8.230 nan 0.000 0.462 271 V N -0.391 119.538 119.914 0.025 0.000 2.914 271 V HA 0.642 4.760 4.120 -0.003 0.000 0.314 271 V C -2.439 173.674 176.094 0.033 0.000 1.084 271 V CA -2.003 60.314 62.300 0.029 0.000 0.963 271 V CB 1.360 33.195 31.823 0.020 0.000 1.025 271 V HN 0.578 nan 8.190 nan 0.000 0.432 272 P HA 0.244 nan 4.420 nan 0.000 0.273 272 P C -0.419 176.893 177.300 0.019 0.000 1.250 272 P CA -0.461 62.673 63.100 0.057 0.000 0.793 272 P CB 0.669 32.427 31.700 0.097 0.000 1.011 273 L N 1.634 122.862 121.223 0.008 0.000 2.513 273 L HA 0.092 4.430 4.340 -0.003 0.000 0.272 273 L C 0.937 177.717 176.870 -0.150 0.000 1.187 273 L CA 0.617 55.404 54.840 -0.089 0.000 0.895 273 L CB -0.575 41.394 42.059 -0.151 0.000 1.147 273 L HN 0.570 nan 8.230 nan 0.000 0.483 274 T N 0.782 115.256 114.554 -0.133 0.000 2.748 274 T HA 0.110 4.458 4.350 -0.003 0.000 0.304 274 T C 1.034 175.610 174.700 -0.207 0.000 1.041 274 T CA 0.001 62.025 62.100 -0.128 0.000 1.033 274 T CB 0.404 69.222 68.868 -0.083 0.000 0.995 274 T HN 0.741 nan 8.240 nan 0.000 0.536 275 E N 0.553 120.658 120.200 -0.159 0.000 2.097 275 E HA -0.249 4.099 4.350 -0.003 0.000 0.196 275 E C 2.184 178.669 176.600 -0.192 0.000 1.000 275 E CA 1.202 57.494 56.400 -0.179 0.000 0.804 275 E CB -0.225 29.415 29.700 -0.100 0.000 0.740 275 E HN 0.731 nan 8.360 nan 0.000 0.454 276 N N 0.893 119.510 118.700 -0.139 0.000 2.084 276 N HA -0.147 4.591 4.740 -0.003 0.000 0.190 276 N C 2.114 177.533 175.510 -0.152 0.000 1.030 276 N CA 1.533 54.512 53.050 -0.117 0.000 0.849 276 N CB -0.210 38.231 38.487 -0.076 0.000 1.012 276 N HN 0.153 nan 8.380 nan 0.000 0.423 277 G N 0.669 109.362 108.800 -0.178 0.000 2.440 277 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.218 277 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.218 277 G C 1.556 176.245 174.900 -0.352 0.000 1.154 277 G CA 0.687 45.662 45.100 -0.208 0.000 0.767 277 G HN 0.484 nan 8.290 nan 0.000 0.552 278 Q N 0.240 119.697 119.800 -0.572 0.000 2.084 278 Q HA 0.009 4.348 4.340 -0.003 0.000 0.202 278 Q C 3.021 178.676 176.000 -0.576 0.000 0.978 278 Q CA 1.282 56.459 55.803 -1.044 0.000 0.844 278 Q CB -0.303 27.671 28.738 -1.274 0.000 0.898 278 Q HN 0.477 nan 8.270 nan 0.000 0.426 279 A N 1.551 124.185 122.820 -0.310 0.000 1.908 279 A HA -0.245 4.073 4.320 -0.003 0.000 0.218 279 A C 1.928 179.456 177.584 -0.095 0.000 1.181 279 A CA 1.669 53.618 52.037 -0.146 0.000 0.627 279 A CB -0.338 18.603 19.000 -0.098 0.000 0.818 279 A HN 0.198 nan 8.150 nan 0.000 0.445 280 K N -0.587 119.751 120.400 -0.104 0.000 2.026 280 K HA -0.076 4.242 4.320 -0.003 0.000 0.208 280 K C 1.880 178.467 176.600 -0.021 0.000 1.048 280 K CA 1.512 57.769 56.287 -0.049 0.000 0.929 280 K CB -0.390 32.084 32.500 -0.043 0.000 0.713 280 K HN 0.297 nan 8.250 nan 0.000 0.439 281 V N 1.317 121.205 119.914 -0.043 0.000 2.358 281 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 281 V C 2.404 178.593 176.094 0.158 0.000 1.047 281 V CA 1.584 63.923 62.300 0.065 0.000 1.035 281 V CB -0.488 31.410 31.823 0.125 0.000 0.658 281 V HN 0.311 nan 8.190 nan 0.000 0.452 282 R N 0.403 121.011 120.500 0.181 0.000 2.083 282 R HA -0.204 4.134 4.340 -0.003 0.000 0.237 282 R C 2.291 178.658 176.300 0.111 0.000 1.137 282 R CA 1.854 58.092 56.100 0.230 0.000 0.951 282 R CB -0.473 29.963 30.300 0.226 0.000 0.851 282 R HN 0.481 nan 8.270 nan 0.000 0.434 283 A N 0.536 123.392 122.820 0.060 0.000 1.933 283 A HA -0.103 4.215 4.320 -0.003 0.000 0.218 283 A C 2.328 179.935 177.584 0.037 0.000 1.175 283 A CA 1.700 53.760 52.037 0.039 0.000 0.628 283 A CB -0.691 18.320 19.000 0.020 0.000 0.814 283 A HN 0.563 nan 8.150 nan 0.000 0.444 284 A N -0.363 122.482 122.820 0.042 0.000 1.898 284 A HA 0.029 4.347 4.320 -0.003 0.000 0.216 284 A C 2.138 179.742 177.584 0.033 0.000 1.181 284 A CA 1.335 53.391 52.037 0.032 0.000 0.620 284 A CB -0.537 18.484 19.000 0.035 0.000 0.819 284 A HN 0.461 nan 8.150 nan 0.000 0.442 285 L N -0.728 120.530 121.223 0.058 0.000 2.083 285 L HA -0.196 4.143 4.340 -0.003 0.000 0.209 285 L C 2.575 179.467 176.870 0.037 0.000 1.083 285 L CA 1.527 56.398 54.840 0.053 0.000 0.752 285 L CB -0.389 41.714 42.059 0.074 0.000 0.899 285 L HN 0.382 nan 8.230 nan 0.000 0.433 286 K N -0.004 120.419 120.400 0.039 0.000 2.025 286 K HA -0.104 4.214 4.320 -0.003 0.000 0.207 286 K C 2.247 178.857 176.600 0.017 0.000 1.049 286 K CA 1.311 57.614 56.287 0.027 0.000 0.933 286 K CB -0.238 32.280 32.500 0.030 0.000 0.714 286 K HN 0.245 nan 8.250 nan 0.000 0.438 287 A N 1.514 124.343 122.820 0.014 0.000 1.972 287 A HA -0.146 4.172 4.320 -0.003 0.000 0.219 287 A C 2.057 179.639 177.584 -0.004 0.000 1.169 287 A CA 2.069 54.108 52.037 0.005 0.000 0.635 287 A CB -0.476 18.526 19.000 0.003 0.000 0.810 287 A HN 0.390 nan 8.150 nan 0.000 0.446 288 S N -2.000 113.697 115.700 -0.005 0.000 2.593 288 S HA 0.385 4.853 4.470 -0.003 0.000 0.217 288 S C 1.297 175.895 174.600 -0.004 0.000 0.966 288 S CA 0.927 59.117 58.200 -0.016 0.000 0.914 288 S CB -0.279 62.906 63.200 -0.025 0.000 0.776 288 S HN 1.920 nan 8.310 nan 0.000 0.523 289 G N 1.170 109.973 108.800 0.004 0.000 2.137 289 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.237 289 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.237 289 G C 0.674 175.583 174.900 0.015 0.000 1.002 289 G CA 0.330 45.434 45.100 0.007 0.000 0.702 289 G HN 0.464 nan 8.290 nan 0.000 0.515 290 Q N -1.055 118.758 119.800 0.022 0.000 2.391 290 Q HA 0.430 4.768 4.340 -0.003 0.000 0.211 290 Q C 1.560 177.576 176.000 0.027 0.000 0.908 290 Q CA 0.605 56.428 55.803 0.034 0.000 0.920 290 Q CB 0.660 29.426 28.738 0.047 0.000 1.056 290 Q HN 0.664 nan 8.270 nan 0.000 0.523 291 L N 0.000 121.235 121.223 0.020 0.000 2.949 291 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 291 L CA 0.000 54.847 54.840 0.011 0.000 0.813 291 L CB 0.000 42.068 42.059 0.015 0.000 0.961 291 L HN 0.000 nan 8.230 nan 0.000 0.502