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 2bts_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXXSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLXX DATA SEQUENCE XXXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.500 32.600 -0.167 0.000 1.302 2 E N 0.133 120.309 120.200 -0.040 0.000 2.401 2 E HA -0.080 4.298 4.350 0.046 0.000 0.199 2 E C 0.570 177.100 176.600 -0.116 0.000 1.023 2 E CA 1.092 57.455 56.400 -0.062 0.000 0.859 2 E CB -0.706 28.960 29.700 -0.056 0.000 0.780 2 E HN 0.655 nan 8.360 nan 0.000 0.523 3 N N 0.128 118.704 118.700 -0.206 0.000 2.457 3 N HA 0.002 4.770 4.740 0.046 0.000 0.180 3 N C -0.317 174.854 175.510 -0.565 0.000 1.050 3 N CA 0.524 53.313 53.050 -0.435 0.000 0.906 3 N CB 0.054 38.159 38.487 -0.637 0.000 0.968 3 N HN 0.112 nan 8.380 nan 0.000 0.445 4 F N 0.590 120.482 119.950 -0.096 0.000 2.495 4 F HA 0.350 4.905 4.527 0.047 0.000 0.327 4 F C 0.352 176.091 175.800 -0.101 0.000 1.103 4 F CA -0.986 56.957 58.000 -0.096 0.000 0.949 4 F CB 1.708 40.638 39.000 -0.116 0.000 1.142 4 F HN -0.280 nan 8.300 nan 0.000 0.457 5 Q N 3.164 123.023 119.800 0.099 0.000 2.333 5 Q HA 0.361 4.729 4.340 0.046 0.000 0.265 5 Q C -1.102 174.907 176.000 0.016 0.000 0.989 5 Q CA -0.747 55.071 55.803 0.025 0.000 0.842 5 Q CB 1.085 29.822 28.738 -0.001 0.000 1.262 5 Q HN 0.483 nan 8.270 nan 0.000 0.451 6 K N 2.666 123.050 120.400 -0.027 0.000 2.379 6 K HA 0.079 4.427 4.320 0.046 0.000 0.284 6 K C 0.159 176.764 176.600 0.008 0.000 1.044 6 K CA -0.226 56.042 56.287 -0.032 0.000 0.974 6 K CB 1.095 33.517 32.500 -0.129 0.000 0.962 6 K HN 0.465 nan 8.250 nan 0.000 0.474 7 V N 2.219 122.151 119.914 0.029 0.000 2.575 7 V HA -0.074 4.073 4.120 0.046 0.000 0.242 7 V C 0.374 176.500 176.094 0.054 0.000 1.045 7 V CA 1.060 63.372 62.300 0.020 0.000 1.065 7 V CB -0.411 31.399 31.823 -0.022 0.000 0.717 7 V HN 0.995 nan 8.190 nan 0.000 0.467 8 E N -0.968 119.294 120.200 0.105 0.000 2.392 8 E HA 0.295 4.673 4.350 0.046 0.000 0.281 8 E C -1.045 175.667 176.600 0.186 0.000 1.088 8 E CA -0.868 55.608 56.400 0.127 0.000 0.850 8 E CB 1.248 30.991 29.700 0.072 0.000 1.267 8 E HN 0.027 nan 8.360 nan 0.000 0.438 9 K N 2.267 122.746 120.400 0.132 0.000 2.349 9 K HA 0.251 4.599 4.320 0.046 0.000 0.288 9 K C 0.344 176.917 176.600 -0.044 0.000 1.058 9 K CA -0.159 56.111 56.287 -0.027 0.000 0.953 9 K CB 0.516 32.978 32.500 -0.063 0.000 0.997 9 K HN 0.547 nan 8.250 nan 0.000 0.477 10 I N 2.122 122.644 120.570 -0.081 0.000 2.260 10 I HA 0.059 4.256 4.170 0.046 0.000 0.237 10 I C 1.307 177.378 176.117 -0.077 0.000 1.075 10 I CA 0.953 62.231 61.300 -0.037 0.000 1.376 10 I CB 0.037 38.036 38.000 -0.001 0.000 1.107 10 I HN 0.847 nan 8.210 nan 0.000 0.420 11 G N -0.381 108.341 108.800 -0.129 0.000 2.450 11 G HA2 0.459 4.447 3.960 0.046 0.000 0.273 11 G HA3 0.459 4.447 3.960 0.046 0.000 0.273 11 G C -1.705 173.110 174.900 -0.143 0.000 1.221 11 G CA -0.469 44.559 45.100 -0.120 0.000 0.900 11 G HN 0.162 nan 8.290 nan 0.000 0.483 12 E N -1.882 118.250 120.200 -0.113 0.000 2.433 12 E HA 0.639 5.017 4.350 0.046 0.000 0.278 12 E C -0.151 176.386 176.600 -0.105 0.000 0.976 12 E CA -0.291 56.046 56.400 -0.105 0.000 0.793 12 E CB 2.489 32.136 29.700 -0.088 0.000 1.311 12 E HN 0.920 nan 8.360 nan 0.000 0.460 13 G N -0.824 107.915 108.800 -0.103 0.000 2.975 13 G HA2 0.299 4.286 3.960 0.046 0.000 0.291 13 G HA3 0.299 4.286 3.960 0.046 0.000 0.291 13 G C 0.251 175.076 174.900 -0.124 0.000 1.334 13 G CA -0.336 44.678 45.100 -0.143 0.000 0.843 13 G HN 0.396 nan 8.290 nan 0.000 0.548 14 T N -0.009 114.429 114.554 -0.193 0.000 2.746 14 T HA -0.092 4.286 4.350 0.046 0.000 0.267 14 T C 1.921 176.646 174.700 0.041 0.000 1.039 14 T CA 1.826 63.862 62.100 -0.107 0.000 1.142 14 T CB -0.322 68.453 68.868 -0.155 0.000 0.866 14 T HN 0.382 nan 8.240 nan 0.000 0.444 15 Y N 1.071 121.358 120.300 -0.021 0.000 2.337 15 Y HA 0.418 4.995 4.550 0.044 0.000 0.293 15 Y C 1.670 177.557 175.900 -0.023 0.000 1.123 15 Y CA -0.338 57.751 58.100 -0.018 0.000 1.201 15 Y CB -0.554 37.901 38.460 -0.008 0.000 1.011 15 Y HN 0.298 nan 8.280 nan 0.000 0.545 16 G N -1.528 107.343 108.800 0.119 0.000 2.441 16 G HA2 0.490 4.478 3.960 0.046 0.000 0.294 16 G HA3 0.490 4.478 3.960 0.046 0.000 0.294 16 G C -2.118 172.786 174.900 0.008 0.000 1.393 16 G CA -0.703 44.434 45.100 0.063 0.000 0.796 16 G HN -0.210 nan 8.290 nan 0.000 0.494 17 V N -0.145 119.768 119.914 -0.001 0.000 2.555 17 V HA 0.677 4.825 4.120 0.046 0.000 0.302 17 V C -0.156 175.862 176.094 -0.127 0.000 1.038 17 V CA -0.741 61.500 62.300 -0.099 0.000 0.887 17 V CB 1.571 33.327 31.823 -0.112 0.000 0.991 17 V HN 0.643 nan 8.190 nan 0.000 0.434 18 V N 4.723 124.493 119.914 -0.240 0.000 2.459 18 V HA 0.550 4.697 4.120 0.046 0.000 0.295 18 V C -1.095 174.812 176.094 -0.313 0.000 1.029 18 V CA -0.649 61.571 62.300 -0.133 0.000 0.874 18 V CB 1.486 33.277 31.823 -0.054 0.000 0.985 18 V HN 0.765 nan 8.190 nan 0.000 0.438 19 Y N 2.130 122.480 120.300 0.083 0.000 2.446 19 Y HA 0.482 5.060 4.550 0.047 0.000 0.345 19 Y C 0.234 176.178 175.900 0.073 0.000 0.984 19 Y CA -0.944 57.197 58.100 0.069 0.000 1.058 19 Y CB 1.746 40.242 38.460 0.059 0.000 1.220 19 Y HN 0.472 nan 8.280 nan 0.000 0.455 20 K N 2.043 122.567 120.400 0.207 0.000 2.322 20 K HA 0.724 5.072 4.320 0.046 0.000 0.283 20 K C -0.917 175.707 176.600 0.041 0.000 1.042 20 K CA -0.056 56.274 56.287 0.071 0.000 0.958 20 K CB 0.361 32.831 32.500 -0.049 0.000 0.984 20 K HN 0.846 nan 8.250 nan 0.000 0.473 21 A N 4.091 126.903 122.820 -0.014 0.000 2.556 21 A HA 0.547 4.895 4.320 0.046 0.000 0.294 21 A C -1.437 176.166 177.584 0.031 0.000 1.091 21 A CA -0.883 51.164 52.037 0.017 0.000 0.704 21 A CB 1.532 20.545 19.000 0.023 0.000 1.300 21 A HN 0.817 nan 8.150 nan 0.000 0.406 22 R N 1.243 121.792 120.500 0.080 0.000 2.534 22 R HA 0.348 4.715 4.340 0.046 0.000 0.301 22 R C -1.089 175.288 176.300 0.128 0.000 0.961 22 R CA -0.654 55.491 56.100 0.075 0.000 0.871 22 R CB 1.042 31.345 30.300 0.005 0.000 1.170 22 R HN 0.786 nan 8.270 nan 0.000 0.446 23 N N 3.281 122.042 118.700 0.102 0.000 2.430 23 N HA 0.029 4.797 4.740 0.046 0.000 0.265 23 N C -0.119 175.310 175.510 -0.136 0.000 1.100 23 N CA 0.275 53.262 53.050 -0.105 0.000 0.961 23 N CB 1.271 39.731 38.487 -0.045 0.000 1.075 23 N HN 0.612 nan 8.380 nan 0.000 0.478 24 K N 2.569 122.847 120.400 -0.204 0.000 2.366 24 K HA -0.041 4.307 4.320 0.046 0.000 0.198 24 K C 1.165 177.691 176.600 -0.123 0.000 1.044 24 K CA 0.419 56.624 56.287 -0.136 0.000 0.973 24 K CB 0.278 32.695 32.500 -0.137 0.000 0.767 24 K HN 0.365 nan 8.250 nan 0.000 0.475 25 L N 0.363 121.494 121.223 -0.153 0.000 2.200 25 L HA -0.038 4.330 4.340 0.046 0.000 0.200 25 L C 2.102 178.927 176.870 -0.076 0.000 1.072 25 L CA 1.709 56.481 54.840 -0.112 0.000 0.787 25 L CB -0.404 41.578 42.059 -0.128 0.000 0.957 25 L HN 0.161 nan 8.230 nan 0.000 0.459 26 T N -3.994 110.517 114.554 -0.072 0.000 3.081 26 T HA 0.241 4.618 4.350 0.046 0.000 0.255 26 T C 1.533 176.220 174.700 -0.023 0.000 1.113 26 T CA 0.448 62.527 62.100 -0.035 0.000 1.082 26 T CB -0.192 68.666 68.868 -0.016 0.000 0.939 26 T HN 0.540 nan 8.240 nan 0.000 0.506 27 G N 1.254 110.035 108.800 -0.031 0.000 2.189 27 G HA2 -0.312 3.676 3.960 0.046 0.000 0.267 27 G HA3 -0.312 3.676 3.960 0.046 0.000 0.267 27 G C -0.108 174.791 174.900 -0.002 0.000 0.975 27 G CA 0.417 45.506 45.100 -0.018 0.000 0.644 27 G HN 0.819 nan 8.290 nan 0.000 0.537 28 E N -0.043 120.165 120.200 0.013 0.000 2.383 28 E HA 0.445 4.823 4.350 0.046 0.000 0.264 28 E C 0.125 176.749 176.600 0.039 0.000 1.050 28 E CA -0.481 55.941 56.400 0.037 0.000 0.896 28 E CB 0.830 30.567 29.700 0.061 0.000 0.982 28 E HN 0.111 nan 8.360 nan 0.000 0.424 29 V N 5.316 125.238 119.914 0.013 0.000 2.394 29 V HA 0.331 4.479 4.120 0.046 0.000 0.282 29 V C 0.093 176.184 176.094 -0.004 0.000 1.031 29 V CA -0.331 61.930 62.300 -0.064 0.000 0.881 29 V CB 0.961 32.666 31.823 -0.196 0.000 0.982 29 V HN 0.549 nan 8.190 nan 0.000 0.451 30 V N 2.298 122.218 119.914 0.010 0.000 3.167 30 V HA 1.054 5.202 4.120 0.046 0.000 0.310 30 V C -0.258 175.924 176.094 0.147 0.000 1.207 30 V CA -0.959 61.412 62.300 0.119 0.000 1.059 30 V CB 2.033 33.921 31.823 0.108 0.000 1.079 30 V HN 1.012 nan 8.190 nan 0.000 0.446 31 A N 1.570 124.541 122.820 0.251 0.000 2.330 31 A HA 0.907 5.255 4.320 0.046 0.000 0.327 31 A C -1.178 176.539 177.584 0.220 0.000 1.155 31 A CA -0.594 51.606 52.037 0.271 0.000 0.803 31 A CB 1.284 20.468 19.000 0.307 0.000 1.208 31 A HN 1.138 nan 8.150 nan 0.000 0.477 32 L N 1.669 123.013 121.223 0.202 0.000 2.343 32 L HA 0.503 4.871 4.340 0.046 0.000 0.278 32 L C -0.125 176.929 176.870 0.307 0.000 0.996 32 L CA -0.111 54.833 54.840 0.174 0.000 0.831 32 L CB 1.612 43.720 42.059 0.081 0.000 1.232 32 L HN 0.729 nan 8.230 nan 0.000 0.413 33 K N 4.501 125.089 120.400 0.313 0.000 2.293 33 K HA 0.375 4.723 4.320 0.046 0.000 0.267 33 K C -0.717 175.997 176.600 0.190 0.000 1.010 33 K CA -0.637 55.813 56.287 0.272 0.000 0.875 33 K CB 0.837 33.537 32.500 0.334 0.000 1.106 33 K HN 0.500 nan 8.250 nan 0.000 0.450 34 K N 6.111 126.591 120.400 0.134 0.000 2.234 34 K HA 0.298 4.646 4.320 0.046 0.000 0.277 34 K C -0.990 175.538 176.600 -0.120 0.000 1.038 34 K CA -0.498 55.698 56.287 -0.151 0.000 0.888 34 K CB 0.608 33.089 32.500 -0.032 0.000 1.091 34 K HN 0.552 nan 8.250 nan 0.000 0.467 35 I N 4.117 124.563 120.570 -0.207 0.000 2.441 35 I HA 0.402 4.600 4.170 0.046 0.000 0.295 35 I C 0.462 176.493 176.117 -0.143 0.000 0.994 35 I CA -0.996 60.234 61.300 -0.116 0.000 1.144 35 I CB 1.876 39.819 38.000 -0.094 0.000 1.314 35 I HN 0.555 nan 8.210 nan 0.000 0.445 47 T N 2.352 116.899 114.554 -0.012 0.000 2.759 47 T HA 0.002 4.380 4.350 0.046 0.000 0.269 47 T C 1.893 176.578 174.700 -0.027 0.000 1.042 47 T CA 2.851 64.942 62.100 -0.015 0.000 1.140 47 T CB -1.150 67.711 68.868 -0.012 0.000 0.864 47 T HN 0.967 nan 8.240 nan 0.000 0.455 48 A N 2.133 124.928 122.820 -0.040 0.000 1.851 48 A HA -0.003 4.345 4.320 0.046 0.000 0.216 48 A C 2.419 179.965 177.584 -0.064 0.000 1.195 48 A CA 1.804 53.804 52.037 -0.062 0.000 0.622 48 A CB -0.852 18.096 19.000 -0.088 0.000 0.831 48 A HN 0.575 nan 8.150 nan 0.000 0.444 49 I N -0.611 119.920 120.570 -0.065 0.000 2.151 49 I HA -0.261 3.936 4.170 0.046 0.000 0.243 49 I C 2.588 178.684 176.117 -0.034 0.000 1.080 49 I CA 2.103 63.369 61.300 -0.057 0.000 1.339 49 I CB -1.257 36.725 38.000 -0.030 0.000 1.039 49 I HN 0.392 nan 8.210 nan 0.000 0.409 50 R N 1.086 121.572 120.500 -0.023 0.000 2.080 50 R HA -0.181 4.187 4.340 0.046 0.000 0.236 50 R C 2.267 178.553 176.300 -0.023 0.000 1.137 50 R CA 1.613 57.702 56.100 -0.017 0.000 0.943 50 R CB -0.061 30.232 30.300 -0.012 0.000 0.846 50 R HN 0.403 nan 8.270 nan 0.000 0.431 51 E N -0.106 120.079 120.200 -0.025 0.000 2.107 51 E HA -0.148 4.230 4.350 0.046 0.000 0.191 51 E C 2.136 178.719 176.600 -0.028 0.000 0.982 51 E CA 1.174 57.561 56.400 -0.022 0.000 0.809 51 E CB -0.073 29.617 29.700 -0.017 0.000 0.756 51 E HN 0.453 nan 8.360 nan 0.000 0.459 52 I N 1.247 121.795 120.570 -0.036 0.000 2.286 52 I HA -0.210 3.988 4.170 0.046 0.000 0.248 52 I C 2.274 178.364 176.117 -0.046 0.000 1.115 52 I CA 0.833 62.110 61.300 -0.040 0.000 1.392 52 I CB -0.101 37.867 38.000 -0.054 0.000 1.065 52 I HN -0.067 nan 8.210 nan 0.000 0.418 53 S N 0.574 116.250 115.700 -0.041 0.000 2.453 53 S HA 0.046 4.543 4.470 0.046 0.000 0.231 53 S C 1.882 176.458 174.600 -0.039 0.000 1.005 53 S CA 0.751 58.928 58.200 -0.038 0.000 0.949 53 S CB -0.130 63.055 63.200 -0.026 0.000 0.774 53 S HN 0.359 nan 8.310 nan 0.000 0.510 54 L N 0.889 122.089 121.223 -0.039 0.000 2.376 54 L HA 0.028 4.396 4.340 0.046 0.000 0.219 54 L C 1.735 178.566 176.870 -0.065 0.000 1.133 54 L CA 0.677 55.490 54.840 -0.046 0.000 0.816 54 L CB -0.489 41.546 42.059 -0.039 0.000 0.933 54 L HN 0.308 nan 8.230 nan 0.000 0.449 55 L N -0.647 120.534 121.223 -0.070 0.000 2.313 55 L HA -0.105 4.263 4.340 0.046 0.000 0.214 55 L C 2.422 179.246 176.870 -0.077 0.000 1.119 55 L CA 0.700 55.481 54.840 -0.097 0.000 0.809 55 L CB -0.391 41.607 42.059 -0.101 0.000 0.933 55 L HN 0.167 nan 8.230 nan 0.000 0.449 56 K N 0.085 120.449 120.400 -0.061 0.000 2.281 56 K HA -0.194 4.154 4.320 0.046 0.000 0.203 56 K C 1.573 178.151 176.600 -0.036 0.000 1.046 56 K CA 1.047 57.304 56.287 -0.049 0.000 0.938 56 K CB 0.105 32.578 32.500 -0.045 0.000 0.737 56 K HN 0.108 nan 8.250 nan 0.000 0.458 57 E N 0.237 120.411 120.200 -0.043 0.000 2.474 57 E HA 0.031 4.409 4.350 0.046 0.000 0.194 57 E C -0.384 176.195 176.600 -0.035 0.000 1.041 57 E CA 0.033 56.410 56.400 -0.039 0.000 0.874 57 E CB 0.282 29.952 29.700 -0.050 0.000 0.914 57 E HN 0.015 nan 8.360 nan 0.000 0.498 58 L N 1.940 123.141 121.223 -0.037 0.000 2.358 58 L HA 0.286 4.654 4.340 0.046 0.000 0.274 58 L C -1.092 175.836 176.870 0.097 0.000 1.136 58 L CA 0.106 54.961 54.840 0.025 0.000 0.970 58 L CB -0.238 41.782 42.059 -0.066 0.000 1.314 58 L HN -0.111 nan 8.230 nan 0.000 0.427 59 N N 2.970 121.742 118.700 0.120 0.000 2.372 59 N HA 0.501 5.269 4.740 0.046 0.000 0.291 59 N C -1.283 174.143 175.510 -0.139 0.000 1.024 59 N CA -0.768 52.292 53.050 0.016 0.000 0.873 59 N CB 1.025 39.509 38.487 -0.005 0.000 1.206 59 N HN 0.435 nan 8.380 nan 0.000 0.486 60 H N 1.872 120.760 119.070 -0.303 0.000 3.079 60 H HA 0.189 4.776 4.556 0.050 0.000 0.356 60 H C -2.321 172.867 175.328 -0.233 0.000 1.221 60 H CA -1.518 54.246 56.048 -0.473 0.000 1.185 60 H CB 2.348 31.613 29.762 -0.829 0.000 1.882 60 H HN 0.375 nan 8.280 nan 0.000 0.543 61 P HA -0.064 nan 4.420 nan 0.000 0.223 61 P C -0.005 177.291 177.300 -0.006 0.000 1.144 61 P CA 1.109 64.087 63.100 -0.203 0.000 0.783 61 P CB 0.283 31.816 31.700 -0.279 0.000 0.771 62 N N -0.764 118.074 118.700 0.231 0.000 2.273 62 N HA 0.242 5.010 4.740 0.046 0.000 0.231 62 N C -0.112 175.467 175.510 0.115 0.000 1.134 62 N CA -0.096 53.043 53.050 0.149 0.000 0.856 62 N CB 0.167 38.730 38.487 0.126 0.000 1.068 62 N HN 0.153 nan 8.380 nan 0.000 0.510 63 I N 0.722 121.370 120.570 0.130 0.000 2.466 63 I HA 0.239 4.437 4.170 0.046 0.000 0.289 63 I C -0.238 175.950 176.117 0.118 0.000 1.026 63 I CA -1.153 60.237 61.300 0.150 0.000 1.078 63 I CB 2.180 40.276 38.000 0.161 0.000 1.249 63 I HN -0.229 nan 8.210 nan 0.000 0.429 64 V N 5.626 125.617 119.914 0.127 0.000 2.509 64 V HA -0.055 4.093 4.120 0.046 0.000 0.297 64 V C 0.544 176.757 176.094 0.199 0.000 1.014 64 V CA 0.133 62.502 62.300 0.114 0.000 1.127 64 V CB 0.273 32.117 31.823 0.035 0.000 0.925 64 V HN 0.569 nan 8.190 nan 0.000 0.480 65 K N 5.774 126.278 120.400 0.174 0.000 2.379 65 K HA 0.201 4.549 4.320 0.046 0.000 0.284 65 K C -0.523 176.213 176.600 0.226 0.000 1.044 65 K CA -0.017 56.364 56.287 0.156 0.000 0.974 65 K CB 0.432 32.987 32.500 0.091 0.000 0.962 65 K HN 0.635 nan 8.250 nan 0.000 0.474 66 L N 7.904 129.203 121.223 0.128 0.000 2.342 66 L HA 0.088 4.456 4.340 0.046 0.000 0.285 66 L C 0.616 177.429 176.870 -0.095 0.000 1.095 66 L CA -0.146 54.635 54.840 -0.098 0.000 0.843 66 L CB 0.257 42.225 42.059 -0.151 0.000 1.201 66 L HN 0.835 nan 8.230 nan 0.000 0.445 67 L N 3.410 124.575 121.223 -0.096 0.000 2.072 67 L HA 0.085 4.453 4.340 0.046 0.000 0.205 67 L C 0.587 177.427 176.870 -0.051 0.000 1.079 67 L CA 0.981 55.799 54.840 -0.037 0.000 0.752 67 L CB -0.151 41.916 42.059 0.014 0.000 0.906 67 L HN 0.648 nan 8.230 nan 0.000 0.436 68 D N -2.060 118.279 120.400 -0.102 0.000 2.653 68 D HA 0.334 5.001 4.640 0.046 0.000 0.258 68 D C -1.550 174.688 176.300 -0.103 0.000 1.252 68 D CA -0.259 53.700 54.000 -0.068 0.000 0.777 68 D CB 3.087 43.888 40.800 0.003 0.000 1.339 68 D HN -0.346 nan 8.370 nan 0.000 0.422 69 V N 2.059 121.942 119.914 -0.051 0.000 2.409 69 V HA 0.552 4.700 4.120 0.046 0.000 0.291 69 V C 0.060 176.176 176.094 0.037 0.000 1.020 69 V CA -0.588 61.694 62.300 -0.030 0.000 0.848 69 V CB 1.442 33.243 31.823 -0.036 0.000 0.990 69 V HN 0.363 nan 8.190 nan 0.000 0.430 70 I N 4.230 124.850 120.570 0.083 0.000 2.420 70 I HA 0.378 4.576 4.170 0.046 0.000 0.282 70 I C -0.293 175.959 176.117 0.225 0.000 1.019 70 I CA -0.257 61.127 61.300 0.140 0.000 1.130 70 I CB 1.129 39.206 38.000 0.129 0.000 1.262 70 I HN 0.697 nan 8.210 nan 0.000 0.454 71 H N 5.276 124.391 119.070 0.074 0.000 2.623 71 H HA 0.372 4.956 4.556 0.047 0.000 0.299 71 H C -0.881 174.487 175.328 0.067 0.000 1.052 71 H CA -0.264 55.822 56.048 0.063 0.000 1.231 71 H CB 1.082 30.861 29.762 0.029 0.000 1.389 71 H HN 0.490 nan 8.280 nan 0.000 0.469 72 T N 3.946 118.631 114.554 0.218 0.000 2.890 72 T HA 0.120 4.498 4.350 0.046 0.000 0.295 72 T C -0.205 174.547 174.700 0.087 0.000 0.993 72 T CA -0.476 61.675 62.100 0.086 0.000 0.979 72 T CB 0.687 69.626 68.868 0.118 0.000 0.967 72 T HN 0.912 nan 8.240 nan 0.000 0.441 73 E N 4.383 124.578 120.200 -0.010 0.000 2.416 73 E HA -0.213 4.164 4.350 0.046 0.000 0.249 73 E C 0.542 177.177 176.600 0.057 0.000 1.124 73 E CA 1.185 57.593 56.400 0.012 0.000 0.732 73 E CB -1.905 27.818 29.700 0.038 0.000 1.286 73 E HN 0.869 nan 8.360 nan 0.000 0.394 74 N N -2.121 116.634 118.700 0.092 0.000 2.857 74 N HA -0.240 4.528 4.740 0.046 0.000 0.242 74 N C -0.590 175.022 175.510 0.169 0.000 0.983 74 N CA 1.846 55.034 53.050 0.229 0.000 0.934 74 N CB -0.657 37.901 38.487 0.119 0.000 1.115 74 N HN 0.333 nan 8.380 nan 0.000 0.593 75 K N 0.749 121.237 120.400 0.146 0.000 2.172 75 K HA 0.511 4.858 4.320 0.046 0.000 0.276 75 K C -0.140 176.495 176.600 0.058 0.000 1.013 75 K CA -0.402 55.907 56.287 0.037 0.000 0.913 75 K CB 1.344 33.854 32.500 0.017 0.000 1.055 75 K HN 0.054 nan 8.250 nan 0.000 0.461 76 L N 3.515 124.666 121.223 -0.120 0.000 2.322 76 L HA 0.437 4.804 4.340 0.046 0.000 0.281 76 L C -1.703 175.056 176.870 -0.184 0.000 1.014 76 L CA -0.378 54.395 54.840 -0.112 0.000 0.815 76 L CB 0.681 42.622 42.059 -0.196 0.000 1.247 76 L HN 0.535 nan 8.230 nan 0.000 0.421 77 Y N 5.122 125.421 120.300 -0.001 0.000 2.350 77 Y HA 0.582 5.160 4.550 0.046 0.000 0.338 77 Y C -0.627 175.233 175.900 -0.066 0.000 0.961 77 Y CA -0.633 57.458 58.100 -0.014 0.000 1.100 77 Y CB 1.700 40.147 38.460 -0.022 0.000 1.179 77 Y HN 0.362 nan 8.280 nan 0.000 0.454 78 L N 4.711 125.973 121.223 0.065 0.000 2.296 78 L HA 0.629 4.996 4.340 0.046 0.000 0.286 78 L C -0.835 175.909 176.870 -0.210 0.000 1.023 78 L CA -1.147 53.608 54.840 -0.143 0.000 0.812 78 L CB 1.254 43.188 42.059 -0.209 0.000 1.223 78 L HN 0.290 nan 8.230 nan 0.000 0.421 79 V N 3.563 123.280 119.914 -0.329 0.000 2.347 79 V HA 0.427 4.575 4.120 0.046 0.000 0.280 79 V C -0.301 175.620 176.094 -0.288 0.000 1.021 79 V CA -0.275 61.875 62.300 -0.250 0.000 0.847 79 V CB 0.851 32.550 31.823 -0.207 0.000 0.990 79 V HN 0.409 nan 8.190 nan 0.000 0.444 80 F N 2.077 122.039 119.950 0.020 0.000 2.523 80 F HA 0.477 5.032 4.527 0.046 0.000 0.329 80 F C 0.777 176.621 175.800 0.073 0.000 1.061 80 F CA -0.996 57.033 58.000 0.049 0.000 0.967 80 F CB 1.408 40.441 39.000 0.056 0.000 1.218 80 F HN 0.635 nan 8.300 nan 0.000 0.480 81 E N 1.400 121.772 120.200 0.287 0.000 2.442 81 E HA 0.016 4.394 4.350 0.046 0.000 0.262 81 E C -1.359 175.381 176.600 0.232 0.000 1.004 81 E CA -0.222 56.309 56.400 0.219 0.000 0.928 81 E CB 0.673 30.466 29.700 0.156 0.000 0.937 81 E HN 0.492 nan 8.360 nan 0.000 0.446 82 F N 3.830 123.818 119.950 0.064 0.000 2.410 82 F HA 0.398 4.954 4.527 0.048 0.000 0.349 82 F C -1.294 174.511 175.800 0.009 0.000 1.117 82 F CA -0.813 57.195 58.000 0.014 0.000 1.104 82 F CB 0.665 39.653 39.000 -0.020 0.000 1.122 82 F HN 0.420 nan 8.300 nan 0.000 0.483 83 L N 5.421 126.253 121.223 -0.652 0.000 2.322 83 L HA 0.352 4.720 4.340 0.046 0.000 0.269 83 L C 0.376 176.712 176.870 -0.890 0.000 1.012 83 L CA -0.464 54.082 54.840 -0.489 0.000 0.815 83 L CB 1.557 43.458 42.059 -0.264 0.000 1.295 83 L HN 0.607 nan 8.230 nan 0.000 0.438 84 H N -0.965 117.845 119.070 -0.433 0.000 2.551 84 H HA 0.271 4.854 4.556 0.046 0.000 0.266 84 H C -0.205 175.011 175.328 -0.187 0.000 0.964 84 H CA 0.387 56.281 56.048 -0.256 0.000 1.180 84 H CB 0.470 30.222 29.762 -0.016 0.000 1.408 84 H HN 0.441 nan 8.280 nan 0.000 0.563 85 Q N 0.612 120.346 119.800 -0.110 0.000 2.391 85 Q HA 0.207 4.575 4.340 0.046 0.000 0.279 85 Q C -1.652 174.274 176.000 -0.123 0.000 1.028 85 Q CA -1.024 54.732 55.803 -0.078 0.000 0.836 85 Q CB 1.994 30.724 28.738 -0.014 0.000 1.414 85 Q HN 0.286 nan 8.270 nan 0.000 0.397 86 D N 1.095 121.441 120.400 -0.089 0.000 2.332 86 D HA 0.144 4.812 4.640 0.046 0.000 0.252 86 D C 0.542 176.823 176.300 -0.032 0.000 1.050 86 D CA -0.671 53.271 54.000 -0.097 0.000 0.970 86 D CB 0.878 41.615 40.800 -0.105 0.000 1.141 86 D HN 0.463 nan 8.370 nan 0.000 0.485 87 L N 0.285 121.478 121.223 -0.049 0.000 2.141 87 L HA -0.025 4.342 4.340 0.046 0.000 0.209 87 L C 1.952 178.878 176.870 0.092 0.000 1.094 87 L CA 1.721 56.584 54.840 0.037 0.000 0.763 87 L CB -0.875 41.168 42.059 -0.026 0.000 0.908 87 L HN 0.548 nan 8.230 nan 0.000 0.437 88 K N 0.302 120.722 120.400 0.033 0.000 2.057 88 K HA -0.238 4.110 4.320 0.046 0.000 0.207 88 K C 2.230 178.867 176.600 0.061 0.000 1.049 88 K CA 1.934 58.247 56.287 0.044 0.000 0.931 88 K CB -0.296 32.210 32.500 0.009 0.000 0.714 88 K HN 0.301 nan 8.250 nan 0.000 0.440 89 K N -1.064 119.374 120.400 0.062 0.000 2.057 89 K HA -0.121 4.226 4.320 0.046 0.000 0.207 89 K C 2.022 178.699 176.600 0.129 0.000 1.049 89 K CA 1.362 57.695 56.287 0.075 0.000 0.931 89 K CB -0.354 32.183 32.500 0.061 0.000 0.714 89 K HN 0.157 nan 8.250 nan 0.000 0.440 90 F N 1.424 121.384 119.950 0.016 0.000 2.134 90 F HA -0.167 4.387 4.527 0.045 0.000 0.299 90 F C 1.947 177.777 175.800 0.050 0.000 1.097 90 F CA 1.574 59.598 58.000 0.040 0.000 1.264 90 F CB -0.149 38.888 39.000 0.062 0.000 1.001 90 F HN 0.014 nan 8.300 nan 0.000 0.479 91 M N -0.353 119.269 119.600 0.036 0.000 2.117 91 M HA -0.212 4.295 4.480 0.046 0.000 0.262 91 M C 1.756 178.016 176.300 -0.066 0.000 1.065 91 M CA 1.732 57.004 55.300 -0.046 0.000 1.114 91 M CB -0.632 31.996 32.600 0.048 0.000 1.361 91 M HN 0.025 nan 8.290 nan 0.000 0.408 92 D N 0.655 121.044 120.400 -0.018 0.000 2.117 92 D HA -0.088 4.580 4.640 0.046 0.000 0.197 92 D C 1.896 178.171 176.300 -0.042 0.000 0.987 92 D CA 1.609 55.600 54.000 -0.015 0.000 0.829 92 D CB -0.141 40.665 40.800 0.011 0.000 0.961 92 D HN 0.330 nan 8.370 nan 0.000 0.460 93 A N -0.046 122.739 122.820 -0.057 0.000 2.119 93 A HA -0.014 4.334 4.320 0.046 0.000 0.217 93 A C 2.063 179.567 177.584 -0.134 0.000 1.153 93 A CA 0.844 52.841 52.037 -0.067 0.000 0.692 93 A CB -0.002 18.980 19.000 -0.028 0.000 0.799 93 A HN 0.073 nan 8.150 nan 0.000 0.458 94 S N -0.478 115.084 115.700 -0.230 0.000 2.597 94 S HA 0.370 4.868 4.470 0.046 0.000 0.224 94 S C 1.726 176.240 174.600 -0.144 0.000 0.955 94 S CA 0.347 58.392 58.200 -0.259 0.000 0.933 94 S CB 0.131 63.054 63.200 -0.461 0.000 0.788 94 S HN 0.700 nan 8.310 nan 0.000 0.488 95 A N 1.327 124.089 122.820 -0.097 0.000 1.969 95 A HA 0.078 4.426 4.320 0.046 0.000 0.218 95 A C 1.790 179.342 177.584 -0.053 0.000 1.169 95 A CA 1.007 53.005 52.037 -0.065 0.000 0.635 95 A CB -0.346 18.628 19.000 -0.044 0.000 0.810 95 A HN 0.516 nan 8.150 nan 0.000 0.445 96 L N -0.659 120.534 121.223 -0.049 0.000 2.375 96 L HA -0.014 4.354 4.340 0.046 0.000 0.215 96 L C 2.538 179.383 176.870 -0.040 0.000 1.108 96 L CA 1.430 56.246 54.840 -0.039 0.000 0.830 96 L CB -0.311 41.730 42.059 -0.030 0.000 0.959 96 L HN 0.607 nan 8.230 nan 0.000 0.457 97 T N -3.615 110.909 114.554 -0.049 0.000 3.018 97 T HA 0.373 4.751 4.350 0.046 0.000 0.246 97 T C 1.051 175.722 174.700 -0.049 0.000 1.026 97 T CA 0.372 62.444 62.100 -0.046 0.000 1.081 97 T CB 0.488 69.329 68.868 -0.045 0.000 0.970 97 T HN 0.323 nan 8.240 nan 0.000 0.475 98 G N 1.649 110.409 108.800 -0.066 0.000 2.767 98 G HA2 -0.075 3.913 3.960 0.046 0.000 0.686 98 G HA3 -0.075 3.913 3.960 0.046 0.000 0.686 98 G C -0.526 174.338 174.900 -0.061 0.000 1.213 98 G CA -0.655 44.409 45.100 -0.061 0.000 0.803 98 G HN 0.692 nan 8.290 nan 0.000 0.603 99 I N 3.342 123.880 120.570 -0.052 0.000 2.598 99 I HA 0.133 4.330 4.170 0.046 0.000 0.284 99 I C -1.234 174.895 176.117 0.020 0.000 1.140 99 I CA -1.262 60.033 61.300 -0.009 0.000 1.420 99 I CB 0.433 38.475 38.000 0.070 0.000 1.387 99 I HN 0.296 nan 8.210 nan 0.000 0.553 100 P HA -0.048 nan 4.420 nan 0.000 0.267 100 P C 0.537 177.850 177.300 0.021 0.000 1.200 100 P CA -0.291 62.816 63.100 0.012 0.000 0.772 100 P CB 0.746 32.448 31.700 0.002 0.000 0.855 101 L N 5.502 126.742 121.223 0.028 0.000 2.046 101 L HA -0.064 4.304 4.340 0.046 0.000 0.208 101 L C -0.925 175.961 176.870 0.026 0.000 1.077 101 L CA 2.353 57.229 54.840 0.059 0.000 0.747 101 L CB -1.981 40.117 42.059 0.065 0.000 0.896 101 L HN 0.361 nan 8.230 nan 0.000 0.432 102 P HA -0.149 nan 4.420 nan 0.000 0.220 102 P C 1.777 179.030 177.300 -0.079 0.000 1.148 102 P CA 1.008 64.073 63.100 -0.059 0.000 0.803 102 P CB -0.024 31.640 31.700 -0.060 0.000 0.782 103 L N -1.021 120.146 121.223 -0.094 0.000 2.131 103 L HA 0.003 4.370 4.340 0.046 0.000 0.206 103 L C 2.122 178.850 176.870 -0.237 0.000 1.087 103 L CA 1.392 56.094 54.840 -0.230 0.000 0.767 103 L CB -0.946 40.968 42.059 -0.243 0.000 0.917 103 L HN -0.152 nan 8.230 nan 0.000 0.441 104 I N -0.385 120.171 120.570 -0.024 0.000 2.163 104 I HA -0.341 3.857 4.170 0.046 0.000 0.243 104 I C 2.531 178.751 176.117 0.172 0.000 1.085 104 I CA 1.612 62.994 61.300 0.138 0.000 1.347 104 I CB -0.433 37.714 38.000 0.246 0.000 1.044 104 I HN 0.292 nan 8.210 nan 0.000 0.408 105 K N 0.531 121.007 120.400 0.127 0.000 2.057 105 K HA -0.211 4.137 4.320 0.046 0.000 0.207 105 K C 2.370 179.075 176.600 0.176 0.000 1.049 105 K CA 1.752 58.112 56.287 0.121 0.000 0.931 105 K CB -0.089 32.316 32.500 -0.160 0.000 0.714 105 K HN 0.125 nan 8.250 nan 0.000 0.440 106 S N -0.381 115.357 115.700 0.063 0.000 2.359 106 S HA -0.166 4.332 4.470 0.046 0.000 0.224 106 S C 1.899 176.638 174.600 0.232 0.000 1.035 106 S CA 1.128 59.381 58.200 0.089 0.000 1.018 106 S CB -0.360 62.825 63.200 -0.025 0.000 0.876 106 S HN 0.376 nan 8.310 nan 0.000 0.448 107 Y N 1.112 121.465 120.300 0.090 0.000 2.145 107 Y HA -0.016 4.561 4.550 0.045 0.000 0.286 107 Y C 2.318 178.249 175.900 0.053 0.000 1.145 107 Y CA 0.542 58.678 58.100 0.059 0.000 1.148 107 Y CB -1.335 37.162 38.460 0.060 0.000 0.981 107 Y HN 0.275 nan 8.280 nan 0.000 0.507 108 L N -0.709 120.660 121.223 0.242 0.000 2.012 108 L HA -0.251 4.116 4.340 0.046 0.000 0.210 108 L C 2.301 179.231 176.870 0.100 0.000 1.073 108 L CA 1.631 56.554 54.840 0.138 0.000 0.748 108 L CB -1.261 40.836 42.059 0.063 0.000 0.891 108 L HN 0.141 nan 8.230 nan 0.000 0.431 109 F N 0.155 120.058 119.950 -0.079 0.000 2.095 109 F HA -0.296 4.260 4.527 0.048 0.000 0.298 109 F C 2.549 178.214 175.800 -0.225 0.000 1.104 109 F CA 2.138 59.869 58.000 -0.448 0.000 1.232 109 F CB -0.377 38.327 39.000 -0.494 0.000 0.987 109 F HN 0.243 nan 8.300 nan 0.000 0.475 110 Q N -0.056 119.742 119.800 -0.004 0.000 2.084 110 Q HA -0.196 4.171 4.340 0.046 0.000 0.202 110 Q C 2.351 178.287 176.000 -0.107 0.000 0.978 110 Q CA 1.896 57.671 55.803 -0.047 0.000 0.844 110 Q CB -0.355 28.424 28.738 0.068 0.000 0.898 110 Q HN 0.471 nan 8.270 nan 0.000 0.426 111 L N 0.176 121.349 121.223 -0.084 0.000 2.093 111 L HA -0.178 4.190 4.340 0.046 0.000 0.208 111 L C 2.227 179.014 176.870 -0.138 0.000 1.085 111 L CA 0.762 55.540 54.840 -0.104 0.000 0.755 111 L CB -0.296 41.713 42.059 -0.083 0.000 0.904 111 L HN 0.246 nan 8.230 nan 0.000 0.435 112 L N -0.832 120.287 121.223 -0.174 0.000 2.141 112 L HA -0.203 4.165 4.340 0.046 0.000 0.209 112 L C 2.682 179.406 176.870 -0.243 0.000 1.094 112 L CA 1.055 55.782 54.840 -0.189 0.000 0.763 112 L CB -0.388 41.548 42.059 -0.205 0.000 0.908 112 L HN 0.329 nan 8.230 nan 0.000 0.437 113 Q N -0.358 119.242 119.800 -0.334 0.000 2.050 113 Q HA -0.169 4.199 4.340 0.046 0.000 0.202 113 Q C 2.328 178.169 176.000 -0.264 0.000 0.980 113 Q CA 1.560 57.201 55.803 -0.269 0.000 0.840 113 Q CB -0.457 28.144 28.738 -0.228 0.000 0.898 113 Q HN 0.613 nan 8.270 nan 0.000 0.424 114 G N 0.843 109.476 108.800 -0.278 0.000 2.446 114 G HA2 -0.248 3.740 3.960 0.046 0.000 0.217 114 G HA3 -0.248 3.740 3.960 0.046 0.000 0.217 114 G C 1.320 176.113 174.900 -0.178 0.000 1.168 114 G CA 0.576 45.477 45.100 -0.333 0.000 0.771 114 G HN 0.122 nan 8.290 nan 0.000 0.551 115 L N 1.426 122.547 121.223 -0.170 0.000 2.017 115 L HA 0.080 4.447 4.340 0.046 0.000 0.208 115 L C 3.319 180.045 176.870 -0.240 0.000 1.073 115 L CA 1.701 56.378 54.840 -0.271 0.000 0.745 115 L CB -1.139 40.797 42.059 -0.205 0.000 0.894 115 L HN 0.298 nan 8.230 nan 0.000 0.432 116 A N -1.225 121.546 122.820 -0.082 0.000 1.917 116 A HA -0.309 4.039 4.320 0.046 0.000 0.219 116 A C 2.309 179.912 177.584 0.030 0.000 1.182 116 A CA 1.987 54.029 52.037 0.009 0.000 0.633 116 A CB -1.051 17.944 19.000 -0.007 0.000 0.819 116 A HN 0.410 nan 8.150 nan 0.000 0.448 117 F N 0.430 120.295 119.950 -0.142 0.000 2.051 117 F HA -0.255 4.299 4.527 0.045 0.000 0.296 117 F C 2.573 178.388 175.800 0.025 0.000 1.122 117 F CA 1.932 59.886 58.000 -0.077 0.000 1.201 117 F CB -0.742 38.122 39.000 -0.226 0.000 0.978 117 F HN 0.312 nan 8.300 nan 0.000 0.472 118 C N -0.029 119.297 119.300 0.043 0.000 2.432 118 C HA -0.202 4.286 4.460 0.046 0.000 0.277 118 C C 2.625 177.629 174.990 0.024 0.000 1.249 118 C CA 1.558 60.585 59.018 0.015 0.000 1.725 118 C CB -1.867 25.954 27.740 0.135 0.000 2.028 118 C HN 0.561 nan 8.230 nan 0.000 0.477 119 H N 0.788 119.883 119.070 0.041 0.000 2.456 119 H HA -0.121 4.476 4.556 0.069 0.000 0.296 119 H C 2.429 177.723 175.328 -0.058 0.000 1.079 119 H CA 1.444 57.505 56.048 0.021 0.000 1.322 119 H CB -0.004 29.781 29.762 0.039 0.000 1.388 119 H HN 0.614 nan 8.280 nan 0.000 0.538 120 S N 0.205 115.877 115.700 -0.046 0.000 2.453 120 S HA -0.138 4.360 4.470 0.046 0.000 0.231 120 S C 1.338 175.704 174.600 -0.390 0.000 1.005 120 S CA 0.758 58.826 58.200 -0.221 0.000 0.949 120 S CB -0.050 62.964 63.200 -0.310 0.000 0.774 120 S HN 0.538 nan 8.310 nan 0.000 0.510 121 H N 1.734 120.694 119.070 -0.185 0.000 2.519 121 H HA 0.337 4.921 4.556 0.047 0.000 0.289 121 H C 0.119 175.407 175.328 -0.066 0.000 1.040 121 H CA 0.037 55.987 56.048 -0.164 0.000 1.165 121 H CB 0.100 29.695 29.762 -0.278 0.000 1.462 121 H HN 0.205 nan 8.280 nan 0.000 0.555 122 R N -0.247 120.282 120.500 0.048 0.000 3.416 122 R HA -0.123 4.245 4.340 0.046 0.000 0.263 122 R C -0.743 175.620 176.300 0.105 0.000 1.053 122 R CA 0.158 56.301 56.100 0.071 0.000 0.705 122 R CB -2.937 27.385 30.300 0.037 0.000 1.124 122 R HN 0.051 nan 8.270 nan 0.000 0.444 123 V N 1.294 121.298 119.914 0.151 0.000 2.495 123 V HA 0.507 4.655 4.120 0.046 0.000 0.298 123 V C 0.337 176.618 176.094 0.312 0.000 1.031 123 V CA -0.870 61.537 62.300 0.178 0.000 0.871 123 V CB 2.182 34.071 31.823 0.109 0.000 0.988 123 V HN 0.077 nan 8.190 nan 0.000 0.432 124 L N 2.619 124.036 121.223 0.323 0.000 2.334 124 L HA 0.525 4.893 4.340 0.046 0.000 0.273 124 L C 0.932 178.039 176.870 0.395 0.000 1.013 124 L CA -0.175 54.898 54.840 0.389 0.000 0.816 124 L CB 1.290 43.538 42.059 0.315 0.000 1.278 124 L HN 0.728 nan 8.230 nan 0.000 0.431 125 H N 1.690 120.885 119.070 0.209 0.000 2.317 125 H HA 0.065 4.647 4.556 0.044 0.000 0.304 125 H C 0.833 176.185 175.328 0.041 0.000 1.067 125 H CA 1.970 57.976 56.048 -0.069 0.000 1.352 125 H CB 0.300 29.800 29.762 -0.436 0.000 1.398 125 H HN 0.576 nan 8.280 nan 0.000 0.510 126 R N -1.883 118.778 120.500 0.268 0.000 3.789 126 R HA -0.184 4.184 4.340 0.046 0.000 0.414 126 R C -0.453 175.970 176.300 0.205 0.000 0.593 126 R CA 1.407 57.646 56.100 0.232 0.000 1.562 126 R CB -1.633 28.804 30.300 0.229 0.000 2.091 126 R HN 0.362 nan 8.270 nan 0.000 0.382 127 D N 0.481 121.059 120.400 0.297 0.000 2.938 127 D HA 0.267 4.934 4.640 0.046 0.000 0.369 127 D C -1.188 175.209 176.300 0.162 0.000 1.301 127 D CA -0.369 53.746 54.000 0.191 0.000 0.805 127 D CB 0.416 41.257 40.800 0.068 0.000 1.161 127 D HN -0.058 nan 8.370 nan 0.000 0.474 128 L N 2.061 123.295 121.223 0.020 0.000 2.410 128 L HA 0.297 4.664 4.340 0.046 0.000 0.273 128 L C 0.429 177.123 176.870 -0.294 0.000 1.144 128 L CA 0.731 55.392 54.840 -0.299 0.000 0.863 128 L CB 0.215 42.087 42.059 -0.312 0.000 1.140 128 L HN 0.176 nan 8.230 nan 0.000 0.463 129 K N 2.560 122.714 120.400 -0.411 0.000 2.607 129 K HA 0.496 4.844 4.320 0.046 0.000 0.287 129 K C -2.688 173.638 176.600 -0.457 0.000 0.996 129 K CA -1.525 54.354 56.287 -0.681 0.000 0.876 129 K CB 0.765 32.929 32.500 -0.559 0.000 1.496 129 K HN -0.036 nan 8.250 nan 0.000 0.415 130 P HA -0.186 nan 4.420 nan 0.000 0.217 130 P C 0.580 177.782 177.300 -0.163 0.000 1.148 130 P CA 1.360 64.337 63.100 -0.204 0.000 0.828 130 P CB 0.137 31.784 31.700 -0.088 0.000 0.783 131 Q N -1.233 118.467 119.800 -0.165 0.000 2.369 131 Q HA -0.023 4.344 4.340 0.046 0.000 0.206 131 Q C 1.311 177.216 176.000 -0.159 0.000 0.963 131 Q CA 0.915 56.634 55.803 -0.140 0.000 0.894 131 Q CB -0.903 27.756 28.738 -0.131 0.000 0.965 131 Q HN 0.362 nan 8.270 nan 0.000 0.475 132 N N -0.245 118.345 118.700 -0.184 0.000 2.268 132 N HA 0.140 4.907 4.740 0.046 0.000 0.204 132 N C -0.718 174.670 175.510 -0.203 0.000 1.124 132 N CA 0.152 53.096 53.050 -0.176 0.000 0.838 132 N CB 0.764 39.162 38.487 -0.148 0.000 0.994 132 N HN 0.215 nan 8.380 nan 0.000 0.489 133 L N 1.598 122.698 121.223 -0.206 0.000 2.349 133 L HA 0.519 4.886 4.340 0.046 0.000 0.278 133 L C -0.602 176.143 176.870 -0.209 0.000 0.996 133 L CA -0.474 54.237 54.840 -0.215 0.000 0.825 133 L CB 1.915 43.839 42.059 -0.225 0.000 1.243 133 L HN -0.253 nan 8.230 nan 0.000 0.412 134 L N 5.027 126.122 121.223 -0.214 0.000 2.346 134 L HA 0.675 5.042 4.340 0.046 0.000 0.276 134 L C -0.264 176.460 176.870 -0.244 0.000 1.006 134 L CA -0.764 53.946 54.840 -0.217 0.000 0.817 134 L CB 2.112 44.045 42.059 -0.210 0.000 1.272 134 L HN 0.561 nan 8.230 nan 0.000 0.421 135 I N -0.191 120.230 120.570 -0.249 0.000 2.797 135 I HA 0.685 4.883 4.170 0.046 0.000 0.307 135 I C -0.875 175.143 176.117 -0.166 0.000 1.033 135 I CA -0.634 60.510 61.300 -0.260 0.000 1.071 135 I CB 2.136 39.916 38.000 -0.368 0.000 1.255 135 I HN 0.661 nan 8.210 nan 0.000 0.445 136 N N 0.388 119.014 118.700 -0.123 0.000 2.701 136 N HA 0.364 5.132 4.740 0.046 0.000 0.290 136 N C 0.439 175.902 175.510 -0.079 0.000 1.338 136 N CA -0.173 52.830 53.050 -0.078 0.000 0.799 136 N CB 0.656 39.119 38.487 -0.040 0.000 1.491 136 N HN 0.727 nan 8.380 nan 0.000 0.540 137 T N -3.422 111.084 114.554 -0.079 0.000 3.035 137 T HA 0.023 4.401 4.350 0.046 0.000 0.268 137 T C 0.548 175.228 174.700 -0.033 0.000 1.109 137 T CA 1.028 63.087 62.100 -0.067 0.000 1.119 137 T CB -0.347 68.470 68.868 -0.084 0.000 0.900 137 T HN 0.575 nan 8.240 nan 0.000 0.503 138 E N 0.973 121.159 120.200 -0.024 0.000 2.489 138 E HA 0.394 4.771 4.350 0.046 0.000 0.193 138 E C 1.542 178.149 176.600 0.010 0.000 1.057 138 E CA 0.451 56.847 56.400 -0.007 0.000 0.866 138 E CB -0.215 29.481 29.700 -0.007 0.000 0.916 138 E HN 0.615 nan 8.360 nan 0.000 0.500 139 G N -0.084 108.731 108.800 0.025 0.000 2.175 139 G HA2 -0.264 3.723 3.960 0.046 0.000 0.244 139 G HA3 -0.264 3.723 3.960 0.046 0.000 0.244 139 G C 0.410 175.398 174.900 0.146 0.000 0.982 139 G CA -0.093 45.052 45.100 0.076 0.000 0.641 139 G HN 0.502 nan 8.290 nan 0.000 0.527 140 A N -0.398 122.464 122.820 0.069 0.000 2.304 140 A HA 0.850 5.198 4.320 0.046 0.000 0.271 140 A C 0.012 177.560 177.584 -0.061 0.000 1.091 140 A CA 0.277 52.334 52.037 0.034 0.000 0.812 140 A CB 0.959 19.955 19.000 -0.006 0.000 1.056 140 A HN 1.459 nan 8.150 nan 0.000 0.489 141 I N 0.004 120.502 120.570 -0.120 0.000 2.686 141 I HA 0.541 4.739 4.170 0.046 0.000 0.295 141 I C -1.081 174.937 176.117 -0.166 0.000 1.114 141 I CA -0.560 60.565 61.300 -0.293 0.000 1.038 141 I CB 1.899 39.525 38.000 -0.624 0.000 1.238 141 I HN 0.691 nan 8.210 nan 0.000 0.420 142 K N 7.206 127.506 120.400 -0.166 0.000 2.468 142 K HA 0.507 4.855 4.320 0.046 0.000 0.252 142 K C -1.494 175.049 176.600 -0.095 0.000 0.932 142 K CA -0.811 55.424 56.287 -0.087 0.000 0.794 142 K CB 2.505 34.974 32.500 -0.052 0.000 1.241 142 K HN 0.479 nan 8.250 nan 0.000 0.428 143 L N 2.187 123.384 121.223 -0.042 0.000 2.455 143 L HA 0.324 4.692 4.340 0.046 0.000 0.272 143 L C 0.125 177.032 176.870 0.063 0.000 1.174 143 L CA 0.005 54.813 54.840 -0.053 0.000 0.869 143 L CB 0.658 42.717 42.059 -0.000 0.000 1.130 143 L HN 0.713 nan 8.230 nan 0.000 0.474 144 A N 2.100 124.917 122.820 -0.005 0.000 2.414 144 A HA 0.539 4.887 4.320 0.046 0.000 0.306 144 A C -0.391 177.239 177.584 0.076 0.000 1.054 144 A CA -0.459 51.582 52.037 0.006 0.000 0.724 144 A CB 1.248 20.157 19.000 -0.151 0.000 1.267 144 A HN 0.774 nan 8.150 nan 0.000 0.418 145 D N 0.100 120.527 120.400 0.045 0.000 2.956 145 D HA -0.156 4.511 4.640 0.046 0.000 0.240 145 D C -0.920 175.436 176.300 0.093 0.000 1.141 145 D CA 0.707 54.734 54.000 0.045 0.000 0.820 145 D CB -1.527 39.202 40.800 -0.118 0.000 0.988 145 D HN 0.372 nan 8.370 nan 0.000 0.417 146 F N 0.657 120.568 119.950 -0.065 0.000 2.572 146 F HA 0.388 4.942 4.527 0.045 0.000 0.370 146 F C 1.972 177.675 175.800 -0.162 0.000 1.103 146 F CA 0.900 58.701 58.000 -0.331 0.000 1.286 146 F CB 0.618 39.552 39.000 -0.110 0.000 1.105 146 F HN 0.195 nan 8.300 nan 0.000 0.583 147 G N 3.788 112.506 108.800 -0.136 0.000 2.476 147 G HA2 0.449 4.437 3.960 0.046 0.000 0.269 147 G HA3 0.449 4.437 3.960 0.046 0.000 0.269 147 G C -0.344 174.627 174.900 0.118 0.000 1.195 147 G CA -0.821 44.351 45.100 0.120 0.000 0.843 147 G HN 0.437 nan 8.290 nan 0.000 0.545 165 T N 2.818 117.262 114.554 -0.183 0.000 2.856 165 T HA 0.483 4.861 4.350 0.046 0.000 0.292 165 T C 0.329 174.985 174.700 -0.073 0.000 0.980 165 T CA -0.046 61.902 62.100 -0.252 0.000 1.091 165 T CB 1.075 69.730 68.868 -0.356 0.000 0.936 165 T HN 0.487 nan 8.240 nan 0.000 0.503 166 L N 1.826 123.028 121.223 -0.035 0.000 2.638 166 L HA 0.290 4.658 4.340 0.046 0.000 0.232 166 L C 1.450 178.437 176.870 0.195 0.000 1.099 166 L CA 0.285 55.177 54.840 0.086 0.000 0.883 166 L CB -0.643 41.471 42.059 0.091 0.000 1.136 166 L HN 0.712 nan 8.230 nan 0.000 0.492 167 W N -0.455 120.784 121.300 -0.101 0.000 2.392 167 W HA -0.159 4.525 4.660 0.041 0.000 0.279 167 W C 1.581 177.851 176.519 -0.416 0.000 1.225 167 W CA 0.688 57.839 57.345 -0.324 0.000 1.233 167 W CB -0.988 28.108 29.460 -0.606 0.000 1.122 167 W HN 0.222 nan 8.180 nan 0.000 0.561 168 Y N -1.084 119.431 120.300 0.358 0.000 2.555 168 Y HA 0.300 4.875 4.550 0.040 0.000 0.259 168 Y C 1.103 177.206 175.900 0.339 0.000 1.179 168 Y CA -0.745 57.548 58.100 0.322 0.000 1.230 168 Y CB -0.424 38.156 38.460 0.199 0.000 1.146 168 Y HN -0.361 nan 8.280 nan 0.000 0.526 169 R N 1.756 122.447 120.500 0.317 0.000 2.298 169 R HA 0.532 4.900 4.340 0.046 0.000 0.310 169 R C 0.224 176.485 176.300 -0.065 0.000 1.068 169 R CA -0.260 55.919 56.100 0.132 0.000 0.957 169 R CB 0.533 30.856 30.300 0.038 0.000 1.003 169 R HN 0.260 nan 8.270 nan 0.000 0.454 170 A N 6.005 128.655 122.820 -0.284 0.000 2.425 170 A HA 0.181 4.529 4.320 0.046 0.000 0.242 170 A C -1.517 175.695 177.584 -0.621 0.000 1.077 170 A CA -1.178 50.342 52.037 -0.861 0.000 0.781 170 A CB 0.120 18.828 19.000 -0.487 0.000 1.020 170 A HN 0.644 nan 8.150 nan 0.000 0.494 171 P HA -0.175 nan 4.420 nan 0.000 0.219 171 P C 1.058 178.395 177.300 0.062 0.000 1.150 171 P CA 1.442 64.409 63.100 -0.220 0.000 0.814 171 P CB 0.043 31.726 31.700 -0.028 0.000 0.787 172 E N 0.775 121.028 120.200 0.089 0.000 2.153 172 E HA -0.144 4.234 4.350 0.046 0.000 0.194 172 E C 2.071 178.712 176.600 0.068 0.000 0.988 172 E CA 1.021 57.556 56.400 0.223 0.000 0.811 172 E CB -1.196 28.663 29.700 0.264 0.000 0.746 172 E HN 0.300 nan 8.360 nan 0.000 0.466 173 I N 1.036 121.547 120.570 -0.098 0.000 2.202 173 I HA -0.236 3.961 4.170 0.046 0.000 0.242 173 I C 2.648 178.736 176.117 -0.049 0.000 1.091 173 I CA 0.925 62.140 61.300 -0.142 0.000 1.368 173 I CB -0.311 37.489 38.000 -0.333 0.000 1.058 173 I HN 0.009 nan 8.210 nan 0.000 0.410 174 L N 0.275 121.462 121.223 -0.059 0.000 2.201 174 L HA -0.142 4.225 4.340 0.046 0.000 0.212 174 L C 2.098 178.978 176.870 0.017 0.000 1.105 174 L CA 0.983 55.799 54.840 -0.039 0.000 0.775 174 L CB -0.399 41.609 42.059 -0.085 0.000 0.913 174 L HN 0.268 nan 8.230 nan 0.000 0.440 175 L N -0.130 121.133 121.223 0.066 0.000 2.627 175 L HA 0.158 4.526 4.340 0.046 0.000 0.233 175 L C 1.355 178.273 176.870 0.081 0.000 1.144 175 L CA 0.508 55.415 54.840 0.111 0.000 0.892 175 L CB -0.408 41.737 42.059 0.144 0.000 1.039 175 L HN 0.501 nan 8.230 nan 0.000 0.442 176 G N -0.640 108.196 108.800 0.059 0.000 2.157 176 G HA2 -0.296 3.692 3.960 0.046 0.000 0.239 176 G HA3 -0.296 3.692 3.960 0.046 0.000 0.239 176 G C 0.354 175.282 174.900 0.046 0.000 0.982 176 G CA -0.020 45.107 45.100 0.045 0.000 0.650 176 G HN 0.356 nan 8.290 nan 0.000 0.527 177 C N 1.166 120.516 119.300 0.084 0.000 2.648 177 C HA 0.537 5.025 4.460 0.046 0.000 0.419 177 C C 1.968 177.011 174.990 0.088 0.000 1.352 177 C CA 0.756 59.833 59.018 0.098 0.000 1.816 177 C CB 0.082 27.929 27.740 0.178 0.000 2.598 177 C HN 0.523 nan 8.230 nan 0.000 0.598 178 K N 3.144 123.466 120.400 -0.130 0.000 2.284 178 K HA 0.052 4.400 4.320 0.046 0.000 0.198 178 K C -0.370 175.923 176.600 -0.512 0.000 1.048 178 K CA 1.103 57.160 56.287 -0.382 0.000 0.987 178 K CB 0.257 32.299 32.500 -0.764 0.000 0.800 178 K HN 0.756 nan 8.250 nan 0.000 0.486 179 Y N 1.043 121.334 120.300 -0.016 0.000 2.631 179 Y HA 0.168 4.741 4.550 0.039 0.000 0.361 179 Y C -0.329 175.546 175.900 -0.041 0.000 0.941 179 Y CA -2.042 56.001 58.100 -0.096 0.000 1.327 179 Y CB -0.844 37.595 38.460 -0.034 0.000 1.299 179 Y HN 0.008 nan 8.280 nan 0.000 0.578 180 Y N -0.905 119.479 120.300 0.141 0.000 2.385 180 Y HA 0.517 5.088 4.550 0.034 0.000 0.346 180 Y C 0.758 176.721 175.900 0.106 0.000 1.270 180 Y CA -0.930 57.238 58.100 0.115 0.000 1.472 180 Y CB 0.449 38.960 38.460 0.086 0.000 1.354 180 Y HN 0.191 nan 8.280 nan 0.000 0.611 181 S N -0.713 115.166 115.700 0.299 0.000 2.786 181 S HA 0.271 4.769 4.470 0.046 0.000 0.307 181 S C 1.068 175.748 174.600 0.134 0.000 1.121 181 S CA -0.225 58.069 58.200 0.158 0.000 0.975 181 S CB 0.830 64.088 63.200 0.097 0.000 1.220 181 S HN 0.955 nan 8.310 nan 0.000 0.550 182 T N -1.636 112.904 114.554 -0.023 0.000 2.849 182 T HA -0.082 4.296 4.350 0.046 0.000 0.270 182 T C 1.974 176.576 174.700 -0.165 0.000 1.066 182 T CA 1.274 63.218 62.100 -0.260 0.000 1.130 182 T CB -1.207 67.184 68.868 -0.794 0.000 0.864 182 T HN 1.004 nan 8.240 nan 0.000 0.481 183 A N 1.806 124.603 122.820 -0.038 0.000 2.084 183 A HA -0.020 4.328 4.320 0.046 0.000 0.221 183 A C 2.683 180.344 177.584 0.128 0.000 1.161 183 A CA 1.882 53.951 52.037 0.053 0.000 0.653 183 A CB -1.207 17.829 19.000 0.060 0.000 0.802 183 A HN 0.938 nan 8.150 nan 0.000 0.457 184 V N -2.436 117.558 119.914 0.134 0.000 2.626 184 V HA -0.167 3.980 4.120 0.046 0.000 0.252 184 V C 1.608 177.827 176.094 0.208 0.000 1.067 184 V CA 2.340 64.719 62.300 0.131 0.000 1.081 184 V CB -0.649 31.187 31.823 0.021 0.000 0.686 184 V HN 0.398 nan 8.190 nan 0.000 0.468 185 D N 0.576 121.110 120.400 0.224 0.000 2.162 185 D HA 0.003 4.671 4.640 0.046 0.000 0.203 185 D C 2.237 178.660 176.300 0.204 0.000 0.967 185 D CA 1.207 55.344 54.000 0.228 0.000 0.840 185 D CB -0.041 40.953 40.800 0.322 0.000 0.972 185 D HN 0.408 nan 8.370 nan 0.000 0.482 186 I N 0.693 121.393 120.570 0.218 0.000 2.208 186 I HA -0.236 3.962 4.170 0.046 0.000 0.245 186 I C 2.386 178.617 176.117 0.191 0.000 1.097 186 I CA 0.841 62.247 61.300 0.176 0.000 1.363 186 I CB -1.026 37.066 38.000 0.153 0.000 1.051 186 I HN 0.285 nan 8.210 nan 0.000 0.413 187 W N 2.166 123.511 121.300 0.075 0.000 2.333 187 W HA -0.234 4.419 4.660 -0.012 0.000 0.316 187 W C 2.586 179.180 176.519 0.124 0.000 1.215 187 W CA 1.966 59.362 57.345 0.085 0.000 1.278 187 W CB -0.428 29.074 29.460 0.070 0.000 1.154 187 W HN 0.098 nan 8.180 nan 0.000 0.486 188 S N 1.312 117.231 115.700 0.365 0.000 2.359 188 S HA -0.243 4.255 4.470 0.046 0.000 0.224 188 S C 1.721 176.403 174.600 0.136 0.000 1.035 188 S CA 1.652 60.025 58.200 0.288 0.000 1.018 188 S CB -0.930 62.406 63.200 0.227 0.000 0.876 188 S HN 0.253 nan 8.310 nan 0.000 0.448 189 L N 2.102 123.372 121.223 0.078 0.000 2.093 189 L HA 0.063 4.431 4.340 0.046 0.000 0.208 189 L C 2.263 179.176 176.870 0.072 0.000 1.085 189 L CA 1.822 56.687 54.840 0.042 0.000 0.755 189 L CB -1.361 40.712 42.059 0.023 0.000 0.904 189 L HN 0.306 nan 8.230 nan 0.000 0.435 190 G N -1.196 107.625 108.800 0.035 0.000 2.440 190 G HA2 -0.302 3.686 3.960 0.046 0.000 0.218 190 G HA3 -0.302 3.686 3.960 0.046 0.000 0.218 190 G C 1.628 176.496 174.900 -0.055 0.000 1.154 190 G CA 1.079 46.185 45.100 0.011 0.000 0.767 190 G HN 0.529 nan 8.290 nan 0.000 0.552 191 C N 0.290 119.522 119.300 -0.112 0.000 2.413 191 C HA 0.024 4.511 4.460 0.046 0.000 0.277 191 C C 2.842 177.877 174.990 0.075 0.000 1.265 191 C CA 0.534 59.505 59.018 -0.079 0.000 1.752 191 C CB -0.949 26.840 27.740 0.081 0.000 1.998 191 C HN 0.481 nan 8.230 nan 0.000 0.489 192 I N -0.174 120.489 120.570 0.156 0.000 2.353 192 I HA -0.150 4.048 4.170 0.046 0.000 0.248 192 I C 2.395 178.615 176.117 0.171 0.000 1.119 192 I CA 1.237 62.627 61.300 0.150 0.000 1.417 192 I CB -0.533 37.495 38.000 0.046 0.000 1.078 192 I HN 0.247 nan 8.210 nan 0.000 0.421 193 F N 2.368 122.315 119.950 -0.005 0.000 2.095 193 F HA -0.225 4.325 4.527 0.039 0.000 0.298 193 F C 2.438 178.214 175.800 -0.041 0.000 1.104 193 F CA 1.339 59.339 58.000 -0.001 0.000 1.232 193 F CB -0.790 38.199 39.000 -0.019 0.000 0.987 193 F HN 0.016 nan 8.300 nan 0.000 0.475 194 A N -0.067 122.634 122.820 -0.198 0.000 1.902 194 A HA -0.234 4.114 4.320 0.046 0.000 0.217 194 A C 2.295 179.750 177.584 -0.216 0.000 1.181 194 A CA 1.725 53.548 52.037 -0.357 0.000 0.623 194 A CB -1.080 17.677 19.000 -0.405 0.000 0.818 194 A HN 0.564 nan 8.150 nan 0.000 0.443 195 E N -0.644 119.493 120.200 -0.106 0.000 2.077 195 E HA -0.193 4.185 4.350 0.046 0.000 0.193 195 E C 2.063 178.660 176.600 -0.004 0.000 0.989 195 E CA 1.406 57.779 56.400 -0.045 0.000 0.800 195 E CB -0.191 29.541 29.700 0.053 0.000 0.746 195 E HN 0.672 nan 8.360 nan 0.000 0.452 196 M N -0.152 119.481 119.600 0.055 0.000 2.159 196 M HA -0.157 4.351 4.480 0.046 0.000 0.263 196 M C 2.285 178.607 176.300 0.038 0.000 1.063 196 M CA 0.966 56.321 55.300 0.091 0.000 1.110 196 M CB -0.004 32.714 32.600 0.198 0.000 1.374 196 M HN 0.083 nan 8.290 nan 0.000 0.411 197 V N 0.123 120.025 119.914 -0.019 0.000 2.307 197 V HA -0.208 3.940 4.120 0.046 0.000 0.245 197 V C 2.521 178.564 176.094 -0.085 0.000 1.045 197 V CA 2.332 64.593 62.300 -0.065 0.000 1.024 197 V CB -1.021 30.691 31.823 -0.186 0.000 0.651 197 V HN 0.631 nan 8.190 nan 0.000 0.449 198 T N -3.288 111.196 114.554 -0.117 0.000 3.044 198 T HA 0.081 4.459 4.350 0.046 0.000 0.250 198 T C 1.051 175.695 174.700 -0.093 0.000 1.081 198 T CA 0.189 62.217 62.100 -0.120 0.000 1.040 198 T CB -0.041 68.727 68.868 -0.166 0.000 0.962 198 T HN 0.480 nan 8.240 nan 0.000 0.506 199 R N -0.156 120.300 120.500 -0.072 0.000 3.878 199 R HA -0.110 4.258 4.340 0.046 0.000 0.330 199 R C -0.138 176.125 176.300 -0.062 0.000 1.186 199 R CA 0.556 56.624 56.100 -0.054 0.000 0.885 199 R CB -1.945 28.324 30.300 -0.052 0.000 1.377 199 R HN 0.471 nan 8.270 nan 0.000 0.523 200 R N -0.304 120.141 120.500 -0.090 0.000 2.698 200 R HA 0.607 4.975 4.340 0.046 0.000 0.275 200 R C -0.772 175.436 176.300 -0.154 0.000 1.001 200 R CA -0.109 55.921 56.100 -0.116 0.000 0.896 200 R CB 1.756 31.969 30.300 -0.145 0.000 1.218 200 R HN 0.184 nan 8.270 nan 0.000 0.462 201 A N 2.681 125.393 122.820 -0.181 0.000 2.511 201 A HA 0.022 4.370 4.320 0.046 0.000 0.242 201 A C 0.910 178.263 177.584 -0.384 0.000 1.069 201 A CA -0.112 51.768 52.037 -0.262 0.000 0.763 201 A CB 0.259 19.005 19.000 -0.423 0.000 1.001 201 A HN 0.734 nan 8.150 nan 0.000 0.498 202 L N 1.992 122.947 121.223 -0.447 0.000 2.005 202 L HA 0.128 4.496 4.340 0.046 0.000 0.207 202 L C 0.182 176.617 176.870 -0.725 0.000 1.072 202 L CA 1.924 56.351 54.840 -0.688 0.000 0.744 202 L CB -0.300 41.192 42.059 -0.945 0.000 0.895 202 L HN 0.609 nan 8.230 nan 0.000 0.433 203 F N 0.992 120.731 119.950 -0.351 0.000 2.531 203 F HA 0.402 4.952 4.527 0.038 0.000 0.333 203 F C -2.167 173.291 175.800 -0.570 0.000 1.292 203 F CA -2.831 54.963 58.000 -0.343 0.000 1.184 203 F CB 0.138 39.033 39.000 -0.176 0.000 1.426 203 F HN 0.023 nan 8.300 nan 0.000 0.559 204 P HA 0.185 nan 4.420 nan 0.000 0.238 204 P C 0.534 177.438 177.300 -0.660 0.000 1.794 204 P CA 0.233 62.461 63.100 -1.453 0.000 1.088 204 P CB 0.569 31.415 31.700 -1.423 0.000 1.923 205 G N 2.278 110.923 108.800 -0.259 0.000 2.503 205 G HA2 0.238 4.226 3.960 0.046 0.000 0.257 205 G HA3 0.238 4.226 3.960 0.046 0.000 0.257 205 G C 0.403 175.419 174.900 0.194 0.000 1.214 205 G CA -0.421 44.685 45.100 0.010 0.000 0.839 205 G HN 0.357 nan 8.290 nan 0.000 0.559 206 D N -1.868 118.590 120.400 0.097 0.000 2.469 206 D HA 0.140 4.808 4.640 0.046 0.000 0.213 206 D C 0.771 177.100 176.300 0.048 0.000 1.135 206 D CA 0.337 54.405 54.000 0.113 0.000 0.834 206 D CB 0.277 41.134 40.800 0.095 0.000 1.009 206 D HN 0.465 nan 8.370 nan 0.000 0.507 207 S N -1.463 114.244 115.700 0.011 0.000 2.688 207 S HA 0.324 4.822 4.470 0.046 0.000 0.275 207 S C 0.594 175.159 174.600 -0.058 0.000 1.175 207 S CA -0.812 57.375 58.200 -0.022 0.000 0.818 207 S CB 1.483 64.660 63.200 -0.038 0.000 1.157 207 S HN -0.123 nan 8.310 nan 0.000 0.482 208 E N -0.194 119.961 120.200 -0.075 0.000 2.077 208 E HA -0.110 4.268 4.350 0.046 0.000 0.193 208 E C 1.594 178.072 176.600 -0.202 0.000 0.989 208 E CA 1.306 57.642 56.400 -0.107 0.000 0.800 208 E CB -0.277 29.373 29.700 -0.083 0.000 0.746 208 E HN 0.531 nan 8.360 nan 0.000 0.452 209 I N 1.635 122.057 120.570 -0.247 0.000 2.353 209 I HA -0.191 4.007 4.170 0.046 0.000 0.248 209 I C 1.869 177.656 176.117 -0.550 0.000 1.119 209 I CA 1.363 62.382 61.300 -0.468 0.000 1.417 209 I CB -0.044 37.691 38.000 -0.441 0.000 1.078 209 I HN -0.062 nan 8.210 nan 0.000 0.421 210 D N -0.603 119.625 120.400 -0.288 0.000 2.144 210 D HA -0.257 4.411 4.640 0.046 0.000 0.200 210 D C 2.138 178.330 176.300 -0.180 0.000 0.978 210 D CA 1.080 54.975 54.000 -0.175 0.000 0.833 210 D CB -0.014 40.741 40.800 -0.076 0.000 0.961 210 D HN 0.322 nan 8.370 nan 0.000 0.470 211 Q N -0.307 119.388 119.800 -0.175 0.000 2.030 211 Q HA -0.114 4.253 4.340 0.046 0.000 0.204 211 Q C 1.980 177.803 176.000 -0.295 0.000 0.986 211 Q CA 1.159 56.864 55.803 -0.163 0.000 0.843 211 Q CB -0.652 28.031 28.738 -0.091 0.000 0.904 211 Q HN 0.332 nan 8.270 nan 0.000 0.420 212 L N -0.511 120.466 121.223 -0.410 0.000 2.012 212 L HA -0.127 4.241 4.340 0.046 0.000 0.210 212 L C 2.007 178.388 176.870 -0.815 0.000 1.073 212 L CA 1.767 56.208 54.840 -0.666 0.000 0.748 212 L CB -0.883 40.728 42.059 -0.746 0.000 0.891 212 L HN 0.294 nan 8.230 nan 0.000 0.431 213 F N -0.278 119.273 119.950 -0.664 0.000 2.293 213 F HA -0.072 4.480 4.527 0.043 0.000 0.300 213 F C 2.634 178.135 175.800 -0.498 0.000 1.086 213 F CA 0.722 58.421 58.000 -0.502 0.000 1.375 213 F CB -0.939 37.966 39.000 -0.159 0.000 1.045 213 F HN 0.134 nan 8.300 nan 0.000 0.516 214 R N 0.142 120.508 120.500 -0.224 0.000 2.081 214 R HA -0.129 4.238 4.340 0.046 0.000 0.235 214 R C 2.249 178.380 176.300 -0.281 0.000 1.131 214 R CA 1.350 57.318 56.100 -0.220 0.000 0.960 214 R CB -0.453 29.768 30.300 -0.131 0.000 0.856 214 R HN 0.253 nan 8.270 nan 0.000 0.436 215 I N 0.045 120.321 120.570 -0.491 0.000 2.179 215 I HA -0.286 3.912 4.170 0.046 0.000 0.242 215 I C 1.810 177.953 176.117 0.042 0.000 1.088 215 I CA 1.168 62.125 61.300 -0.572 0.000 1.357 215 I CB -0.303 37.427 38.000 -0.450 0.000 1.051 215 I HN 0.047 nan 8.210 nan 0.000 0.409 216 F N 1.272 121.201 119.950 -0.034 0.000 2.171 216 F HA -0.137 4.413 4.527 0.038 0.000 0.300 216 F C 2.656 178.428 175.800 -0.046 0.000 1.090 216 F CA 1.188 59.249 58.000 0.102 0.000 1.293 216 F CB -1.246 37.886 39.000 0.219 0.000 1.013 216 F HN 0.003 nan 8.300 nan 0.000 0.486 217 R N -0.790 119.558 120.500 -0.252 0.000 2.152 217 R HA -0.101 4.266 4.340 0.046 0.000 0.232 217 R C 2.025 178.241 176.300 -0.140 0.000 1.117 217 R CA 1.728 57.518 56.100 -0.516 0.000 0.981 217 R CB -0.481 29.369 30.300 -0.750 0.000 0.870 217 R HN 0.211 nan 8.270 nan 0.000 0.451 218 T N 0.258 114.811 114.554 -0.003 0.000 2.953 218 T HA 0.126 4.504 4.350 0.046 0.000 0.247 218 T C 1.492 176.268 174.700 0.127 0.000 1.029 218 T CA 0.589 62.729 62.100 0.066 0.000 1.144 218 T CB 0.228 69.215 68.868 0.199 0.000 0.870 218 T HN 0.081 nan 8.240 nan 0.000 0.446 219 L N 0.600 121.951 121.223 0.213 0.000 2.607 219 L HA 0.389 4.757 4.340 0.046 0.000 0.228 219 L C 1.082 178.175 176.870 0.371 0.000 1.123 219 L CA -0.290 54.715 54.840 0.275 0.000 0.890 219 L CB -0.318 41.862 42.059 0.202 0.000 1.103 219 L HN 0.423 nan 8.230 nan 0.000 0.468 220 G N 0.276 109.277 108.800 0.335 0.000 2.705 220 G HA2 -0.198 3.790 3.960 0.046 0.000 0.686 220 G HA3 -0.198 3.790 3.960 0.046 0.000 0.686 220 G C -0.254 174.796 174.900 0.250 0.000 1.285 220 G CA -0.839 44.442 45.100 0.302 0.000 0.800 220 G HN -0.050 nan 8.290 nan 0.000 0.611 221 T N 4.728 119.333 114.554 0.086 0.000 2.853 221 T HA 0.471 4.848 4.350 0.046 0.000 0.298 221 T C -1.253 173.247 174.700 -0.334 0.000 0.978 221 T CA 0.217 62.128 62.100 -0.316 0.000 1.152 221 T CB 1.043 69.788 68.868 -0.205 0.000 0.914 221 T HN 0.647 nan 8.240 nan 0.000 0.539 222 P HA 0.335 nan 4.420 nan 0.000 0.275 222 P C -0.947 176.230 177.300 -0.204 0.000 1.228 222 P CA -0.375 62.445 63.100 -0.467 0.000 0.786 222 P CB 0.838 32.109 31.700 -0.715 0.000 0.927 223 D N -0.362 119.975 120.400 -0.106 0.000 2.752 223 D HA 0.141 4.809 4.640 0.046 0.000 0.313 223 D C 0.692 176.951 176.300 -0.069 0.000 1.225 223 D CA -0.571 53.377 54.000 -0.086 0.000 0.976 223 D CB 0.120 40.894 40.800 -0.042 0.000 1.443 223 D HN 0.102 nan 8.370 nan 0.000 0.515 224 E N -0.433 119.716 120.200 -0.085 0.000 2.333 224 E HA -0.037 4.341 4.350 0.046 0.000 0.198 224 E C 1.934 178.535 176.600 0.002 0.000 1.007 224 E CA 0.503 56.868 56.400 -0.059 0.000 0.845 224 E CB -0.071 29.583 29.700 -0.077 0.000 0.766 224 E HN 0.340 nan 8.360 nan 0.000 0.507 225 V N 1.106 121.027 119.914 0.012 0.000 2.307 225 V HA -0.191 3.957 4.120 0.046 0.000 0.245 225 V C 2.529 178.658 176.094 0.058 0.000 1.045 225 V CA 1.807 64.125 62.300 0.030 0.000 1.024 225 V CB -0.484 31.355 31.823 0.026 0.000 0.651 225 V HN 0.240 nan 8.190 nan 0.000 0.449 226 V N -5.098 114.869 119.914 0.087 0.000 3.354 226 V HA 0.128 4.276 4.120 0.046 0.000 0.258 226 V C 0.668 176.889 176.094 0.213 0.000 1.159 226 V CA 0.222 62.600 62.300 0.129 0.000 1.125 226 V CB 0.160 32.084 31.823 0.168 0.000 0.774 226 V HN 0.577 nan 8.190 nan 0.000 0.464 227 W N 2.510 123.796 121.300 -0.023 0.000 2.258 227 W HA 0.582 5.337 4.660 0.160 0.000 0.287 227 W C -3.350 173.141 176.519 -0.047 0.000 1.024 227 W CA -3.231 54.104 57.345 -0.018 0.000 1.377 227 W CB 0.823 30.265 29.460 -0.029 0.000 1.351 227 W HN 0.078 nan 8.180 nan 0.000 0.334 228 P HA 0.223 nan 4.420 nan 0.000 0.260 228 P C 0.922 178.243 177.300 0.035 0.000 1.185 228 P CA 2.379 65.533 63.100 0.089 0.000 0.763 228 P CB 0.598 32.353 31.700 0.093 0.000 0.776 229 G N 2.004 110.736 108.800 -0.113 0.000 2.213 229 G HA2 -0.300 3.687 3.960 0.046 0.000 0.226 229 G HA3 -0.300 3.687 3.960 0.046 0.000 0.226 229 G C 0.968 175.632 174.900 -0.394 0.000 0.992 229 G CA 0.093 45.087 45.100 -0.177 0.000 0.632 229 G HN 0.493 nan 8.290 nan 0.000 0.511 230 V N 2.014 121.540 119.914 -0.647 0.000 2.407 230 V HA -0.100 4.048 4.120 0.046 0.000 0.248 230 V C 3.042 178.637 176.094 -0.831 0.000 1.055 230 V CA 3.868 65.591 62.300 -0.962 0.000 1.049 230 V CB -0.510 30.639 31.823 -1.123 0.000 0.662 230 V HN 1.097 nan 8.190 nan 0.000 0.455 231 T N -3.347 110.700 114.554 -0.844 0.000 3.098 231 T HA -0.049 4.329 4.350 0.046 0.000 0.266 231 T C 1.529 175.949 174.700 -0.466 0.000 1.145 231 T CA 1.349 62.806 62.100 -1.071 0.000 1.092 231 T CB -0.228 68.200 68.868 -0.733 0.000 0.908 231 T HN 0.452 nan 8.240 nan 0.000 0.526 232 S N 0.451 115.960 115.700 -0.318 0.000 2.556 232 S HA 0.420 4.918 4.470 0.046 0.000 0.216 232 S C 0.492 175.031 174.600 -0.101 0.000 0.970 232 S CA -0.378 57.728 58.200 -0.156 0.000 0.912 232 S CB -0.285 62.841 63.200 -0.122 0.000 0.790 232 S HN 0.497 nan 8.310 nan 0.000 0.504 233 M N 1.776 121.304 119.600 -0.121 0.000 2.241 233 M HA 0.198 4.706 4.480 0.046 0.000 0.335 233 M C -1.641 174.672 176.300 0.022 0.000 1.122 233 M CA -2.015 53.256 55.300 -0.048 0.000 1.164 233 M CB 0.393 32.947 32.600 -0.077 0.000 1.459 233 M HN -0.134 nan 8.290 nan 0.000 0.461 234 P HA -0.161 nan 4.420 nan 0.000 0.216 234 P C -0.045 177.279 177.300 0.040 0.000 1.150 234 P CA 1.370 64.485 63.100 0.025 0.000 0.843 234 P CB 0.191 31.901 31.700 0.016 0.000 0.787 235 D N -3.467 116.976 120.400 0.072 0.000 2.402 235 D HA 0.044 4.712 4.640 0.046 0.000 0.216 235 D C 0.063 176.436 176.300 0.122 0.000 1.128 235 D CA -0.324 53.725 54.000 0.081 0.000 0.833 235 D CB -0.382 40.471 40.800 0.088 0.000 0.971 235 D HN 0.208 nan 8.370 nan 0.000 0.503 236 Y N 2.553 122.858 120.300 0.008 0.000 2.442 236 Y HA 0.116 4.693 4.550 0.046 0.000 0.330 236 Y C -0.034 175.678 175.900 -0.312 0.000 1.129 236 Y CA -0.021 58.052 58.100 -0.044 0.000 1.365 236 Y CB 0.458 38.880 38.460 -0.063 0.000 1.233 236 Y HN -0.361 nan 8.280 nan 0.000 0.529 237 K N 7.816 127.243 120.400 -1.621 0.000 2.376 237 K HA 0.266 4.613 4.320 0.046 0.000 0.257 237 K C -2.371 173.422 176.600 -1.345 0.000 0.939 237 K CA -1.953 53.590 56.287 -1.239 0.000 0.809 237 K CB 1.630 33.553 32.500 -0.962 0.000 1.121 237 K HN 0.392 nan 8.250 nan 0.000 0.425 238 P HA -0.159 nan 4.420 nan 0.000 0.223 238 P C 0.809 177.956 177.300 -0.254 0.000 1.144 238 P CA 1.168 64.104 63.100 -0.273 0.000 0.783 238 P CB 0.192 31.842 31.700 -0.084 0.000 0.771 239 S N -2.631 112.886 115.700 -0.305 0.000 2.631 239 S HA 0.071 4.569 4.470 0.046 0.000 0.217 239 S C 0.464 175.024 174.600 -0.067 0.000 0.958 239 S CA -0.448 57.653 58.200 -0.165 0.000 0.920 239 S CB -1.065 62.061 63.200 -0.123 0.000 0.776 239 S HN -0.157 nan 8.310 nan 0.000 0.517 240 F N 3.819 123.696 119.950 -0.121 0.000 2.608 240 F HA 0.327 4.881 4.527 0.045 0.000 0.380 240 F C -1.925 173.730 175.800 -0.242 0.000 1.083 240 F CA -2.591 55.372 58.000 -0.062 0.000 1.266 240 F CB -0.715 38.303 39.000 0.030 0.000 1.076 240 F HN 0.079 nan 8.300 nan 0.000 0.574 241 P HA 0.056 nan 4.420 nan 0.000 0.267 241 P C -0.977 175.951 177.300 -0.619 0.000 1.200 241 P CA -0.157 62.554 63.100 -0.648 0.000 0.772 241 P CB 0.384 31.335 31.700 -1.249 0.000 0.855 242 K N 2.436 122.538 120.400 -0.496 0.000 2.300 242 K HA 0.234 4.581 4.320 0.046 0.000 0.264 242 K C -0.584 175.876 176.600 -0.234 0.000 1.083 242 K CA -0.266 55.861 56.287 -0.267 0.000 0.958 242 K CB 0.533 32.942 32.500 -0.151 0.000 1.318 242 K HN 0.463 nan 8.250 nan 0.000 0.448 243 W N 1.409 122.690 121.300 -0.032 0.000 2.512 243 W HA 0.464 5.150 4.660 0.044 0.000 0.335 243 W C 0.287 176.820 176.519 0.022 0.000 1.088 243 W CA -1.180 56.164 57.345 -0.001 0.000 1.236 243 W CB 1.393 30.866 29.460 0.022 0.000 1.307 243 W HN 0.433 nan 8.180 nan 0.000 0.567 244 A N 3.175 126.157 122.820 0.271 0.000 2.316 244 A HA 0.462 4.810 4.320 0.046 0.000 0.284 244 A C 0.307 177.998 177.584 0.177 0.000 1.115 244 A CA -0.593 51.550 52.037 0.177 0.000 0.812 244 A CB 0.482 19.558 19.000 0.127 0.000 1.064 244 A HN 0.703 nan 8.150 nan 0.000 0.489 245 R N 0.883 121.481 120.500 0.163 0.000 2.734 245 R HA 0.168 4.536 4.340 0.046 0.000 0.266 245 R C -0.220 176.154 176.300 0.124 0.000 1.044 245 R CA 0.387 56.586 56.100 0.165 0.000 1.128 245 R CB 0.281 30.690 30.300 0.182 0.000 1.010 245 R HN 0.855 nan 8.270 nan 0.000 0.461 246 Q N 0.994 120.860 119.800 0.110 0.000 2.297 246 Q HA 0.214 4.582 4.340 0.046 0.000 0.269 246 Q C -1.074 174.984 176.000 0.097 0.000 1.051 246 Q CA -0.898 54.946 55.803 0.068 0.000 0.869 246 Q CB 1.832 30.575 28.738 0.009 0.000 1.346 246 Q HN 0.591 nan 8.270 nan 0.000 0.457 247 D N 0.808 121.252 120.400 0.073 0.000 2.345 247 D HA 0.034 4.702 4.640 0.046 0.000 0.247 247 D C 0.347 176.712 176.300 0.109 0.000 1.108 247 D CA 0.151 54.222 54.000 0.117 0.000 0.894 247 D CB 0.719 41.563 40.800 0.073 0.000 1.203 247 D HN 0.456 nan 8.370 nan 0.000 0.430 248 F N 1.099 121.020 119.950 -0.048 0.000 2.494 248 F HA -0.173 4.380 4.527 0.043 0.000 0.298 248 F C 2.656 178.398 175.800 -0.096 0.000 1.106 248 F CA 0.616 58.564 58.000 -0.087 0.000 1.452 248 F CB -0.325 38.614 39.000 -0.103 0.000 1.085 248 F HN 0.296 nan 8.300 nan 0.000 0.569 249 S N -0.579 115.161 115.700 0.066 0.000 2.402 249 S HA -0.229 4.269 4.470 0.046 0.000 0.229 249 S C 2.053 176.623 174.600 -0.050 0.000 1.021 249 S CA 1.148 59.349 58.200 0.002 0.000 0.974 249 S CB -0.456 62.751 63.200 0.011 0.000 0.800 249 S HN 0.470 nan 8.310 nan 0.000 0.484 250 K N 0.595 120.955 120.400 -0.067 0.000 2.243 250 K HA 0.158 4.505 4.320 0.046 0.000 0.201 250 K C 1.727 178.225 176.600 -0.170 0.000 1.051 250 K CA 0.667 56.894 56.287 -0.100 0.000 0.970 250 K CB -0.011 32.442 32.500 -0.078 0.000 0.755 250 K HN 0.309 nan 8.250 nan 0.000 0.465 251 V N 0.839 120.600 119.914 -0.255 0.000 2.407 251 V HA -0.105 4.043 4.120 0.046 0.000 0.245 251 V C 1.169 177.053 176.094 -0.351 0.000 1.041 251 V CA 1.342 63.414 62.300 -0.381 0.000 1.040 251 V CB 0.686 32.101 31.823 -0.680 0.000 0.671 251 V HN 0.315 nan 8.190 nan 0.000 0.455 252 V N -3.662 116.075 119.914 -0.295 0.000 2.575 252 V HA 0.437 4.585 4.120 0.046 0.000 0.281 252 V C -1.762 174.228 176.094 -0.174 0.000 1.087 252 V CA -1.354 60.791 62.300 -0.258 0.000 1.193 252 V CB 0.388 32.014 31.823 -0.329 0.000 1.426 252 V HN 0.201 nan 8.190 nan 0.000 0.623 253 P HA -0.111 nan 4.420 nan 0.000 0.217 253 P C -0.900 176.356 177.300 -0.074 0.000 1.162 253 P CA 2.350 65.395 63.100 -0.092 0.000 0.901 253 P CB -1.070 30.580 31.700 -0.083 0.000 0.793 254 P HA -0.012 nan 4.420 nan 0.000 0.239 254 P C 0.203 177.481 177.300 -0.037 0.000 1.184 254 P CA 0.486 63.556 63.100 -0.050 0.000 0.760 254 P CB -0.106 31.564 31.700 -0.049 0.000 0.884 255 L N 1.864 123.049 121.223 -0.062 0.000 2.312 255 L HA 0.257 4.625 4.340 0.046 0.000 0.281 255 L C 0.221 177.082 176.870 -0.015 0.000 1.070 255 L CA -0.867 53.944 54.840 -0.048 0.000 0.805 255 L CB 0.710 42.678 42.059 -0.152 0.000 1.174 255 L HN -0.150 nan 8.230 nan 0.000 0.434 256 D N 1.557 121.981 120.400 0.040 0.000 2.369 256 D HA 0.015 4.683 4.640 0.046 0.000 0.241 256 D C 0.688 177.002 176.300 0.025 0.000 1.271 256 D CA -0.137 53.893 54.000 0.050 0.000 0.942 256 D CB 0.524 41.383 40.800 0.100 0.000 1.129 256 D HN 0.581 nan 8.370 nan 0.000 0.476 257 E N -0.633 119.586 120.200 0.032 0.000 2.150 257 E HA -0.159 4.219 4.350 0.046 0.000 0.193 257 E C 1.084 177.701 176.600 0.029 0.000 0.985 257 E CA 1.147 57.557 56.400 0.017 0.000 0.814 257 E CB -0.223 29.488 29.700 0.019 0.000 0.752 257 E HN 0.452 nan 8.360 nan 0.000 0.466 258 D N -0.853 119.599 120.400 0.086 0.000 2.117 258 D HA -0.101 4.566 4.640 0.046 0.000 0.197 258 D C 1.804 178.091 176.300 -0.021 0.000 0.987 258 D CA 1.474 55.574 54.000 0.167 0.000 0.829 258 D CB -0.516 40.463 40.800 0.299 0.000 0.961 258 D HN 0.368 nan 8.370 nan 0.000 0.460 259 G N 0.685 109.333 108.800 -0.254 0.000 2.402 259 G HA2 -0.240 3.748 3.960 0.046 0.000 0.216 259 G HA3 -0.240 3.748 3.960 0.046 0.000 0.216 259 G C 1.739 176.415 174.900 -0.374 0.000 1.162 259 G CA 0.199 44.835 45.100 -0.774 0.000 0.777 259 G HN 0.205 nan 8.290 nan 0.000 0.539 260 R N 0.294 120.673 120.500 -0.203 0.000 2.096 260 R HA -0.047 4.320 4.340 0.046 0.000 0.235 260 R C 2.884 179.074 176.300 -0.184 0.000 1.127 260 R CA 1.352 57.376 56.100 -0.128 0.000 0.968 260 R CB -0.394 29.880 30.300 -0.044 0.000 0.861 260 R HN 0.416 nan 8.270 nan 0.000 0.440 261 S N 0.994 116.608 115.700 -0.144 0.000 2.355 261 S HA -0.121 4.377 4.470 0.046 0.000 0.222 261 S C 1.927 176.404 174.600 -0.205 0.000 1.031 261 S CA 1.014 59.145 58.200 -0.116 0.000 0.993 261 S CB -0.162 63.075 63.200 0.061 0.000 0.859 261 S HN 0.242 nan 8.310 nan 0.000 0.453 262 L N 1.556 122.547 121.223 -0.387 0.000 2.012 262 L HA 0.028 4.396 4.340 0.046 0.000 0.210 262 L C 2.218 178.921 176.870 -0.278 0.000 1.073 262 L CA 1.950 56.444 54.840 -0.577 0.000 0.748 262 L CB -1.034 40.488 42.059 -0.896 0.000 0.891 262 L HN 0.459 nan 8.230 nan 0.000 0.431 263 L N -0.287 120.842 121.223 -0.157 0.000 2.043 263 L HA -0.229 4.139 4.340 0.046 0.000 0.212 263 L C 2.806 179.568 176.870 -0.180 0.000 1.075 263 L CA 2.273 57.078 54.840 -0.057 0.000 0.752 263 L CB -0.982 41.047 42.059 -0.051 0.000 0.891 263 L HN 0.665 nan 8.230 nan 0.000 0.432 264 S N -1.319 114.123 115.700 -0.430 0.000 2.383 264 S HA -0.288 4.209 4.470 0.046 0.000 0.229 264 S C 1.861 176.056 174.600 -0.675 0.000 1.030 264 S CA 1.492 59.239 58.200 -0.755 0.000 1.002 264 S CB -0.743 61.874 63.200 -0.971 0.000 0.829 264 S HN 0.721 nan 8.310 nan 0.000 0.467 265 Q N 0.163 119.649 119.800 -0.524 0.000 2.230 265 Q HA 0.174 4.541 4.340 0.046 0.000 0.202 265 Q C 2.179 178.007 176.000 -0.288 0.000 0.963 265 Q CA 1.127 56.626 55.803 -0.507 0.000 0.866 265 Q CB -0.309 28.313 28.738 -0.194 0.000 0.931 265 Q HN 0.639 nan 8.270 nan 0.000 0.452 266 M N -0.038 119.446 119.600 -0.194 0.000 2.419 266 M HA -0.034 4.473 4.480 0.046 0.000 0.264 266 M C 1.040 177.294 176.300 -0.077 0.000 1.082 266 M CA 1.019 56.271 55.300 -0.080 0.000 1.119 266 M CB 0.347 32.921 32.600 -0.043 0.000 1.398 266 M HN 0.127 nan 8.290 nan 0.000 0.453 267 L N -0.873 120.248 121.223 -0.170 0.000 2.872 267 L HA 0.197 4.565 4.340 0.046 0.000 0.245 267 L C -0.125 176.780 176.870 0.057 0.000 1.211 267 L CA -0.549 54.196 54.840 -0.158 0.000 1.013 267 L CB -0.488 41.396 42.059 -0.292 0.000 1.326 267 L HN 0.115 nan 8.230 nan 0.000 0.525 268 H N -0.581 118.520 119.070 0.051 0.000 2.928 268 H HA -0.009 4.550 4.556 0.005 0.000 0.338 268 H C 0.601 175.936 175.328 0.011 0.000 1.047 268 H CA 0.308 56.367 56.048 0.018 0.000 1.435 268 H CB 0.731 30.491 29.762 -0.003 0.000 1.428 268 H HN 0.039 nan 8.280 nan 0.000 0.590 269 Y N 0.615 120.969 120.300 0.091 0.000 2.097 269 Y HA -0.201 4.369 4.550 0.033 0.000 0.282 269 Y C 1.434 176.731 175.900 -1.005 0.000 1.152 269 Y CA 1.604 59.520 58.100 -0.307 0.000 1.136 269 Y CB -0.053 38.351 38.460 -0.093 0.000 0.975 269 Y HN 0.570 nan 8.280 nan 0.000 0.498 270 D N 0.792 120.795 120.400 -0.661 0.000 2.382 270 D HA 0.010 4.677 4.640 0.046 0.000 0.259 270 D C -1.925 174.162 176.300 -0.354 0.000 1.224 270 D CA -1.757 51.762 54.000 -0.802 0.000 0.894 270 D CB 1.175 41.786 40.800 -0.315 0.000 1.127 270 D HN 0.064 nan 8.370 nan 0.000 0.487 271 P HA -0.096 nan 4.420 nan 0.000 0.222 271 P C 1.130 178.430 177.300 -0.001 0.000 1.147 271 P CA 0.636 63.694 63.100 -0.069 0.000 0.790 271 P CB 0.183 31.886 31.700 0.006 0.000 0.780 272 N N 0.019 118.723 118.700 0.007 0.000 2.331 272 N HA -0.085 4.683 4.740 0.046 0.000 0.180 272 N C 1.272 176.797 175.510 0.025 0.000 1.019 272 N CA 0.811 53.879 53.050 0.030 0.000 0.881 272 N CB 0.102 38.618 38.487 0.048 0.000 0.972 272 N HN 0.145 nan 8.380 nan 0.000 0.435 273 K N 0.447 120.850 120.400 0.005 0.000 2.361 273 K HA 0.052 4.400 4.320 0.046 0.000 0.196 273 K C 0.734 177.404 176.600 0.117 0.000 1.039 273 K CA -0.158 56.144 56.287 0.024 0.000 1.001 273 K CB 0.326 32.785 32.500 -0.067 0.000 0.795 273 K HN 0.067 nan 8.250 nan 0.000 0.495 274 R N 2.150 122.717 120.500 0.111 0.000 2.537 274 R HA 0.104 4.472 4.340 0.046 0.000 0.280 274 R C -0.032 176.331 176.300 0.105 0.000 1.058 274 R CA -0.074 56.111 56.100 0.141 0.000 1.057 274 R CB 0.296 30.666 30.300 0.116 0.000 0.973 274 R HN 0.085 nan 8.270 nan 0.000 0.438 275 I N 3.432 124.056 120.570 0.091 0.000 2.752 275 I HA -0.084 4.114 4.170 0.046 0.000 0.287 275 I C 0.327 176.491 176.117 0.079 0.000 1.188 275 I CA 0.485 61.833 61.300 0.081 0.000 1.427 275 I CB 0.749 38.787 38.000 0.064 0.000 1.365 275 I HN 0.811 nan 8.210 nan 0.000 0.585 276 S N 5.795 121.542 115.700 0.079 0.000 2.632 276 S HA 0.419 4.917 4.470 0.046 0.000 0.267 276 S C 1.017 175.675 174.600 0.097 0.000 1.276 276 S CA -0.215 58.032 58.200 0.079 0.000 0.998 276 S CB 1.663 64.902 63.200 0.065 0.000 0.953 276 S HN 0.801 nan 8.310 nan 0.000 0.547 277 A N 1.379 124.272 122.820 0.122 0.000 1.877 277 A HA -0.087 4.261 4.320 0.046 0.000 0.216 277 A C 2.191 179.810 177.584 0.059 0.000 1.186 277 A CA 1.698 53.793 52.037 0.097 0.000 0.620 277 A CB -0.960 18.112 19.000 0.119 0.000 0.822 277 A HN 0.912 nan 8.150 nan 0.000 0.443 278 K N -0.586 119.852 120.400 0.063 0.000 2.063 278 K HA -0.121 4.227 4.320 0.046 0.000 0.208 278 K C 2.211 178.854 176.600 0.072 0.000 1.048 278 K CA 1.171 57.486 56.287 0.048 0.000 0.928 278 K CB -0.278 32.250 32.500 0.047 0.000 0.713 278 K HN 0.433 nan 8.250 nan 0.000 0.442 279 A N 0.854 123.727 122.820 0.089 0.000 1.930 279 A HA -0.074 4.274 4.320 0.046 0.000 0.217 279 A C 2.257 179.940 177.584 0.164 0.000 1.175 279 A CA 1.701 53.806 52.037 0.113 0.000 0.627 279 A CB -0.601 18.461 19.000 0.103 0.000 0.815 279 A HN 0.411 nan 8.150 nan 0.000 0.443 280 A N -0.099 122.819 122.820 0.165 0.000 1.933 280 A HA -0.054 4.294 4.320 0.046 0.000 0.218 280 A C 2.088 179.896 177.584 0.372 0.000 1.175 280 A CA 1.438 53.620 52.037 0.242 0.000 0.628 280 A CB -0.635 18.474 19.000 0.182 0.000 0.814 280 A HN 0.483 nan 8.150 nan 0.000 0.444 281 L N -0.959 120.383 121.223 0.199 0.000 2.187 281 L HA -0.205 4.163 4.340 0.046 0.000 0.213 281 L C 2.733 179.813 176.870 0.350 0.000 1.100 281 L CA 1.017 55.944 54.840 0.144 0.000 0.765 281 L CB -0.363 41.657 42.059 -0.064 0.000 0.904 281 L HN 0.437 nan 8.230 nan 0.000 0.437 282 A N -1.904 121.090 122.820 0.290 0.000 2.251 282 A HA -0.063 4.285 4.320 0.046 0.000 0.209 282 A C 0.753 178.511 177.584 0.289 0.000 1.187 282 A CA -0.088 52.104 52.037 0.260 0.000 0.823 282 A CB -0.778 18.319 19.000 0.162 0.000 0.846 282 A HN 0.421 nan 8.150 nan 0.000 0.486 283 H N 0.452 119.693 119.070 0.285 0.000 2.790 283 H HA 0.213 4.797 4.556 0.047 0.000 0.358 283 H C -1.526 173.903 175.328 0.169 0.000 1.103 283 H CA -0.899 55.264 56.048 0.193 0.000 1.426 283 H CB 0.987 30.844 29.762 0.158 0.000 1.424 283 H HN 0.004 nan 8.280 nan 0.000 0.599 284 P HA -0.171 nan 4.420 nan 0.000 0.223 284 P C 1.208 178.564 177.300 0.093 0.000 1.144 284 P CA 0.769 63.844 63.100 -0.041 0.000 0.783 284 P CB -0.106 31.505 31.700 -0.149 0.000 0.771 285 F N 0.193 120.181 119.950 0.063 0.000 2.192 285 F HA -0.156 4.400 4.527 0.049 0.000 0.301 285 F C 1.384 177.026 175.800 -0.264 0.000 1.079 285 F CA 1.375 59.287 58.000 -0.147 0.000 1.303 285 F CB -0.653 38.148 39.000 -0.331 0.000 1.024 285 F HN -0.204 nan 8.300 nan 0.000 0.494 286 F N -0.040 119.957 119.950 0.079 0.000 2.692 286 F HA 0.121 4.671 4.527 0.039 0.000 0.303 286 F C 2.205 177.909 175.800 -0.161 0.000 1.114 286 F CA 0.005 57.927 58.000 -0.129 0.000 1.361 286 F CB -1.106 37.892 39.000 -0.004 0.000 1.063 286 F HN 0.072 nan 8.300 nan 0.000 0.550 287 Q N 1.668 121.486 119.800 0.030 0.000 2.096 287 Q HA -0.220 4.147 4.340 0.046 0.000 0.204 287 Q C 0.582 176.545 176.000 -0.062 0.000 0.982 287 Q CA 2.133 57.931 55.803 -0.008 0.000 0.850 287 Q CB -0.214 28.519 28.738 -0.009 0.000 0.901 287 Q HN 0.500 nan 8.270 nan 0.000 0.422 288 D N 0.040 120.380 120.400 -0.101 0.000 2.755 288 D HA 0.070 4.738 4.640 0.046 0.000 0.257 288 D C -0.079 176.126 176.300 -0.159 0.000 1.291 288 D CA -0.408 53.522 54.000 -0.116 0.000 0.836 288 D CB -0.120 40.619 40.800 -0.101 0.000 1.059 288 D HN -0.006 nan 8.370 nan 0.000 0.486 289 V N 1.411 121.204 119.914 -0.202 0.000 2.637 289 V HA 0.394 4.542 4.120 0.046 0.000 0.296 289 V C 0.457 176.425 176.094 -0.210 0.000 1.046 289 V CA 0.659 62.809 62.300 -0.250 0.000 1.066 289 V CB 0.876 32.425 31.823 -0.457 0.000 0.968 289 V HN 0.622 nan 8.190 nan 0.000 0.483 290 T N 3.233 117.693 114.554 -0.157 0.000 2.773 290 T HA 0.517 4.895 4.350 0.046 0.000 0.278 290 T C -0.536 174.115 174.700 -0.083 0.000 1.011 290 T CA -0.874 61.160 62.100 -0.110 0.000 1.014 290 T CB 1.612 70.429 68.868 -0.084 0.000 1.293 290 T HN 0.606 nan 8.240 nan 0.000 0.554 291 K N 2.004 122.371 120.400 -0.054 0.000 2.562 291 K HA 0.444 4.791 4.320 0.046 0.000 0.206 291 K C -2.523 174.056 176.600 -0.034 0.000 1.033 291 K CA -1.672 54.596 56.287 -0.031 0.000 1.029 291 K CB 0.322 32.818 32.500 -0.007 0.000 1.393 291 K HN 0.460 nan 8.250 nan 0.000 0.539 292 P HA 0.071 nan 4.420 nan 0.000 0.274 292 P C -0.690 176.587 177.300 -0.037 0.000 1.256 292 P CA -0.725 62.348 63.100 -0.046 0.000 0.795 292 P CB 0.814 32.478 31.700 -0.060 0.000 1.038 293 V N -1.917 117.988 119.914 -0.013 0.000 2.532 293 V HA 0.652 4.800 4.120 0.046 0.000 0.295 293 V C -2.233 173.879 176.094 0.029 0.000 1.041 293 V CA -1.953 60.350 62.300 0.005 0.000 0.926 293 V CB 0.730 32.563 31.823 0.018 0.000 0.992 293 V HN 0.497 nan 8.190 nan 0.000 0.457 294 P HA 0.282 nan 4.420 nan 0.000 0.276 294 P C -0.939 176.474 177.300 0.189 0.000 1.252 294 P CA -0.276 62.890 63.100 0.110 0.000 0.802 294 P CB 0.595 32.263 31.700 -0.053 0.000 1.035 295 H N 1.629 120.804 119.070 0.176 0.000 2.597 295 H HA 0.377 4.960 4.556 0.046 0.000 0.303 295 H C -0.754 174.703 175.328 0.215 0.000 1.057 295 H CA -0.471 55.664 56.048 0.145 0.000 1.261 295 H CB 0.263 30.090 29.762 0.109 0.000 1.397 295 H HN 0.258 nan 8.280 nan 0.000 0.461 296 L N 5.080 126.225 121.223 -0.131 0.000 2.334 296 L HA 0.438 4.806 4.340 0.046 0.000 0.276 296 L C 0.280 177.040 176.870 -0.184 0.000 1.014 296 L CA -0.856 53.948 54.840 -0.060 0.000 0.815 296 L CB 2.139 44.171 42.059 -0.045 0.000 1.268 296 L HN 0.428 nan 8.230 nan 0.000 0.428 297 R N 4.347 124.803 120.500 -0.073 0.000 2.320 297 R HA 0.568 4.935 4.340 0.046 0.000 0.319 297 R C -1.367 174.937 176.300 0.008 0.000 0.969 297 R CA -0.371 55.696 56.100 -0.055 0.000 0.857 297 R CB 0.708 30.992 30.300 -0.026 0.000 1.160 297 R HN 0.651 nan 8.270 nan 0.000 0.491 298 L N 0.000 121.230 121.223 0.012 0.000 2.949 298 L HA 0.000 4.368 4.340 0.046 0.000 0.249 298 L CA 0.000 54.878 54.840 0.063 0.000 0.813 298 L CB 0.000 42.105 42.059 0.077 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502