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 2r3g_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 IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA 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 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.379 32.600 -0.368 0.000 1.302 2 E N 0.358 120.523 120.200 -0.058 0.000 2.501 2 E HA -0.114 4.239 4.350 0.005 0.000 0.203 2 E C 0.431 176.968 176.600 -0.105 0.000 1.072 2 E CA 0.981 57.342 56.400 -0.065 0.000 0.885 2 E CB -0.608 29.055 29.700 -0.061 0.000 0.813 2 E HN 0.589 nan 8.360 nan 0.000 0.556 3 N N -0.157 118.445 118.700 -0.164 0.000 2.336 3 N HA 0.078 4.821 4.740 0.005 0.000 0.189 3 N C -0.647 174.487 175.510 -0.626 0.000 1.113 3 N CA 0.262 53.076 53.050 -0.394 0.000 0.858 3 N CB 0.223 38.393 38.487 -0.527 0.000 0.970 3 N HN 0.076 nan 8.380 nan 0.000 0.471 4 F N 0.682 120.578 119.950 -0.090 0.000 2.520 4 F HA 0.324 4.854 4.527 0.005 0.000 0.322 4 F C 0.357 176.110 175.800 -0.079 0.000 1.103 4 F CA -0.986 56.966 58.000 -0.081 0.000 0.926 4 F CB 1.812 40.757 39.000 -0.092 0.000 1.154 4 F HN -0.255 nan 8.300 nan 0.000 0.453 5 Q N 3.831 123.699 119.800 0.113 0.000 2.307 5 Q HA 0.359 4.701 4.340 0.005 0.000 0.262 5 Q C -1.063 174.974 176.000 0.062 0.000 0.961 5 Q CA -0.827 55.006 55.803 0.050 0.000 0.882 5 Q CB 1.218 29.966 28.738 0.017 0.000 1.264 5 Q HN 0.594 nan 8.270 nan 0.000 0.446 6 K N 2.670 123.086 120.400 0.028 0.000 2.322 6 K HA 0.114 4.437 4.320 0.005 0.000 0.283 6 K C 0.235 176.883 176.600 0.080 0.000 1.042 6 K CA -0.275 56.042 56.287 0.049 0.000 0.958 6 K CB 1.372 33.845 32.500 -0.045 0.000 0.984 6 K HN 0.506 nan 8.250 nan 0.000 0.473 7 V N 2.133 122.107 119.914 0.099 0.000 2.690 7 V HA -0.033 4.090 4.120 0.005 0.000 0.240 7 V C 0.300 176.447 176.094 0.089 0.000 1.078 7 V CA 0.905 63.240 62.300 0.058 0.000 1.102 7 V CB -0.085 31.732 31.823 -0.009 0.000 0.800 7 V HN 0.953 nan 8.190 nan 0.000 0.479 8 E N -0.104 120.173 120.200 0.128 0.000 2.388 8 E HA 0.327 4.680 4.350 0.005 0.000 0.281 8 E C -1.042 175.540 176.600 -0.030 0.000 1.046 8 E CA -0.878 55.573 56.400 0.085 0.000 0.825 8 E CB 1.570 31.288 29.700 0.029 0.000 1.243 8 E HN 0.101 nan 8.360 nan 0.000 0.438 9 K N 2.568 122.819 120.400 -0.247 0.000 2.297 9 K HA 0.277 4.599 4.320 0.005 0.000 0.286 9 K C 0.063 176.474 176.600 -0.315 0.000 1.053 9 K CA -0.211 55.644 56.287 -0.721 0.000 0.940 9 K CB 0.627 32.754 32.500 -0.622 0.000 1.019 9 K HN 0.643 nan 8.250 nan 0.000 0.475 10 I N 2.437 122.846 120.570 -0.268 0.000 2.494 10 I HA 0.160 4.332 4.170 0.005 0.000 0.250 10 I C 1.105 177.168 176.117 -0.090 0.000 1.112 10 I CA 0.871 62.116 61.300 -0.092 0.000 1.438 10 I CB 0.301 38.294 38.000 -0.011 0.000 1.111 10 I HN 0.915 nan 8.210 nan 0.000 0.431 11 G N 0.530 109.261 108.800 -0.116 0.000 2.315 11 G HA2 0.166 4.129 3.960 0.005 0.000 0.294 11 G HA3 0.166 4.129 3.960 0.005 0.000 0.294 11 G C -1.657 173.241 174.900 -0.004 0.000 1.300 11 G CA -0.697 44.367 45.100 -0.059 0.000 0.843 11 G HN 0.151 nan 8.290 nan 0.000 0.527 12 E N 0.152 120.379 120.200 0.046 0.000 2.113 12 E HA 0.599 4.952 4.350 0.005 0.000 0.273 12 E C 0.493 177.187 176.600 0.157 0.000 0.924 12 E CA -0.460 56.054 56.400 0.191 0.000 0.764 12 E CB 1.566 31.336 29.700 0.117 0.000 1.104 12 E HN 0.810 nan 8.360 nan 0.000 0.406 13 G N 2.108 111.001 108.800 0.156 0.000 2.525 13 G HA2 0.127 4.089 3.960 0.005 0.000 0.287 13 G HA3 0.127 4.089 3.960 0.005 0.000 0.287 13 G C 0.702 175.613 174.900 0.018 0.000 1.350 13 G CA -0.186 44.933 45.100 0.033 0.000 1.039 13 G HN 0.511 nan 8.290 nan 0.000 0.513 14 T N -0.486 113.950 114.554 -0.197 0.000 2.708 14 T HA -0.140 4.213 4.350 0.005 0.000 0.266 14 T C 1.794 176.230 174.700 -0.440 0.000 1.037 14 T CA 1.897 63.738 62.100 -0.431 0.000 1.146 14 T CB -0.323 68.008 68.868 -0.894 0.000 0.865 14 T HN 0.466 nan 8.240 nan 0.000 0.435 15 Y N 0.804 121.083 120.300 -0.035 0.000 2.458 15 Y HA 0.534 5.087 4.550 0.005 0.000 0.254 15 Y C 1.390 176.985 175.900 -0.508 0.000 1.120 15 Y CA -0.414 57.574 58.100 -0.186 0.000 1.282 15 Y CB 0.421 38.751 38.460 -0.217 0.000 1.109 15 Y HN 0.344 nan 8.280 nan 0.000 0.526 16 G N -0.852 107.537 108.800 -0.685 0.000 2.322 16 G HA2 0.308 4.271 3.960 0.005 0.000 0.295 16 G HA3 0.308 4.271 3.960 0.005 0.000 0.295 16 G C -1.796 172.650 174.900 -0.758 0.000 1.369 16 G CA -0.724 43.604 45.100 -1.287 0.000 0.821 16 G HN -0.104 nan 8.290 nan 0.000 0.536 17 V N -0.595 119.071 119.914 -0.413 0.000 2.924 17 V HA 0.569 4.692 4.120 0.005 0.000 0.305 17 V C 0.029 176.187 176.094 0.108 0.000 1.073 17 V CA -0.080 62.268 62.300 0.080 0.000 1.098 17 V CB 1.307 33.315 31.823 0.310 0.000 1.000 17 V HN 0.771 nan 8.190 nan 0.000 0.484 18 V N 6.643 126.604 119.914 0.080 0.000 2.540 18 V HA 0.514 4.636 4.120 0.005 0.000 0.302 18 V C -1.053 175.052 176.094 0.020 0.000 1.035 18 V CA -0.574 61.788 62.300 0.102 0.000 0.873 18 V CB 1.540 33.394 31.823 0.051 0.000 0.992 18 V HN 0.831 nan 8.190 nan 0.000 0.428 19 Y N 2.308 122.648 120.300 0.067 0.000 2.499 19 Y HA 0.487 5.039 4.550 0.003 0.000 0.347 19 Y C 0.236 176.174 175.900 0.062 0.000 0.987 19 Y CA -0.916 57.218 58.100 0.057 0.000 1.044 19 Y CB 2.013 40.493 38.460 0.034 0.000 1.245 19 Y HN 0.519 nan 8.280 nan 0.000 0.461 20 K N 2.139 122.633 120.400 0.155 0.000 2.276 20 K HA 0.769 5.092 4.320 0.005 0.000 0.283 20 K C -1.108 175.519 176.600 0.044 0.000 1.044 20 K CA -0.125 56.182 56.287 0.033 0.000 0.944 20 K CB 0.424 32.851 32.500 -0.122 0.000 1.012 20 K HN 0.777 nan 8.250 nan 0.000 0.472 21 A N 3.956 126.775 122.820 -0.003 0.000 2.566 21 A HA 0.545 4.868 4.320 0.005 0.000 0.292 21 A C -1.470 176.154 177.584 0.067 0.000 1.112 21 A CA -0.921 51.149 52.037 0.054 0.000 0.707 21 A CB 1.498 20.539 19.000 0.068 0.000 1.302 21 A HN 0.833 nan 8.150 nan 0.000 0.409 22 R N 1.426 121.993 120.500 0.112 0.000 2.437 22 R HA 0.300 4.643 4.340 0.005 0.000 0.310 22 R C -0.847 175.530 176.300 0.128 0.000 0.955 22 R CA -0.635 55.520 56.100 0.091 0.000 0.851 22 R CB 0.924 31.234 30.300 0.017 0.000 1.161 22 R HN 0.793 nan 8.270 nan 0.000 0.446 23 N N 3.738 122.491 118.700 0.089 0.000 2.427 23 N HA -0.044 4.699 4.740 0.005 0.000 0.269 23 N C 0.041 175.438 175.510 -0.189 0.000 1.235 23 N CA 0.515 53.444 53.050 -0.201 0.000 0.934 23 N CB 0.953 39.344 38.487 -0.160 0.000 1.121 23 N HN 0.650 nan 8.380 nan 0.000 0.480 24 K N 2.851 123.108 120.400 -0.238 0.000 2.362 24 K HA -0.087 4.236 4.320 0.005 0.000 0.202 24 K C 1.218 177.735 176.600 -0.138 0.000 1.045 24 K CA 0.890 57.086 56.287 -0.152 0.000 0.936 24 K CB 0.333 32.744 32.500 -0.148 0.000 0.747 24 K HN 0.544 nan 8.250 nan 0.000 0.467 25 L N -0.661 120.456 121.223 -0.177 0.000 2.334 25 L HA -0.066 4.277 4.340 0.005 0.000 0.195 25 L C 2.275 179.092 176.870 -0.089 0.000 1.281 25 L CA 1.152 55.915 54.840 -0.128 0.000 1.004 25 L CB -1.048 40.923 42.059 -0.147 0.000 1.119 25 L HN 0.210 nan 8.230 nan 0.000 0.575 26 T N -1.203 113.301 114.554 -0.082 0.000 2.802 26 T HA -0.155 4.198 4.350 0.005 0.000 0.269 26 T C 1.404 176.085 174.700 -0.031 0.000 1.062 26 T CA 1.140 63.213 62.100 -0.044 0.000 1.133 26 T CB -0.676 68.176 68.868 -0.027 0.000 0.852 26 T HN 0.750 nan 8.240 nan 0.000 0.485 27 G N 1.261 110.036 108.800 -0.041 0.000 2.179 27 G HA2 -0.309 3.654 3.960 0.005 0.000 0.260 27 G HA3 -0.309 3.654 3.960 0.005 0.000 0.260 27 G C -0.119 174.780 174.900 -0.001 0.000 0.977 27 G CA 0.292 45.377 45.100 -0.024 0.000 0.641 27 G HN 0.886 nan 8.290 nan 0.000 0.533 28 E N 0.338 120.545 120.200 0.012 0.000 2.452 28 E HA 0.329 4.682 4.350 0.005 0.000 0.261 28 E C 0.230 176.864 176.600 0.057 0.000 0.987 28 E CA -0.219 56.207 56.400 0.043 0.000 0.926 28 E CB 0.558 30.296 29.700 0.064 0.000 0.934 28 E HN 0.152 nan 8.360 nan 0.000 0.452 29 V N 5.934 125.867 119.914 0.033 0.000 2.439 29 V HA 0.330 4.453 4.120 0.005 0.000 0.282 29 V C 0.202 176.313 176.094 0.028 0.000 1.039 29 V CA -0.250 62.030 62.300 -0.033 0.000 0.913 29 V CB 1.005 32.737 31.823 -0.151 0.000 0.983 29 V HN 0.579 nan 8.190 nan 0.000 0.460 30 V N 2.195 122.133 119.914 0.039 0.000 3.182 30 V HA 1.027 5.150 4.120 0.005 0.000 0.308 30 V C -0.302 175.895 176.094 0.172 0.000 1.240 30 V CA -1.063 61.325 62.300 0.147 0.000 1.063 30 V CB 1.964 33.861 31.823 0.123 0.000 1.076 30 V HN 0.989 nan 8.190 nan 0.000 0.446 31 A N 1.550 124.530 122.820 0.268 0.000 2.288 31 A HA 0.857 5.180 4.320 0.005 0.000 0.320 31 A C -1.094 176.601 177.584 0.185 0.000 1.217 31 A CA -0.497 51.706 52.037 0.278 0.000 0.840 31 A CB 0.974 20.159 19.000 0.308 0.000 1.179 31 A HN 1.029 nan 8.150 nan 0.000 0.504 32 L N 2.601 123.900 121.223 0.126 0.000 2.298 32 L HA 0.413 4.755 4.340 0.005 0.000 0.284 32 L C -0.220 176.750 176.870 0.166 0.000 1.013 32 L CA 0.071 54.937 54.840 0.043 0.000 0.824 32 L CB 1.336 43.340 42.059 -0.091 0.000 1.221 32 L HN 0.641 nan 8.230 nan 0.000 0.418 33 K N 4.724 125.237 120.400 0.189 0.000 2.293 33 K HA 0.287 4.609 4.320 0.005 0.000 0.267 33 K C -0.463 176.193 176.600 0.093 0.000 1.010 33 K CA -0.675 55.720 56.287 0.180 0.000 0.875 33 K CB 1.623 34.292 32.500 0.282 0.000 1.106 33 K HN 0.346 nan 8.250 nan 0.000 0.450 34 K N 6.468 126.889 120.400 0.035 0.000 2.268 34 K HA 0.113 4.435 4.320 0.005 0.000 0.276 34 K C 0.533 176.974 176.600 -0.265 0.000 1.080 34 K CA -0.367 55.853 56.287 -0.112 0.000 0.910 34 K CB 0.484 32.974 32.500 -0.016 0.000 1.163 34 K HN 0.453 nan 8.250 nan 0.000 0.465 35 I N 2.663 123.024 120.570 -0.349 0.000 2.185 35 I HA -0.066 4.107 4.170 0.005 0.000 0.235 35 I C 1.419 177.305 176.117 -0.385 0.000 1.069 35 I CA 1.328 62.389 61.300 -0.399 0.000 1.354 35 I CB -1.251 36.403 38.000 -0.577 0.000 1.093 35 I HN 0.812 nan 8.210 nan 0.000 0.411 47 T N -0.750 113.803 114.554 -0.002 0.000 2.720 47 T HA 0.100 4.452 4.350 0.005 0.000 0.268 47 T C 2.058 176.736 174.700 -0.036 0.000 1.037 47 T CA 2.534 64.625 62.100 -0.015 0.000 1.144 47 T CB -0.981 67.881 68.868 -0.010 0.000 0.864 47 T HN 1.675 nan 8.240 nan 0.000 0.444 48 A N 1.971 124.777 122.820 -0.023 0.000 1.877 48 A HA 0.073 4.396 4.320 0.005 0.000 0.216 48 A C 2.461 180.010 177.584 -0.059 0.000 1.186 48 A CA 1.339 53.352 52.037 -0.039 0.000 0.620 48 A CB -0.734 18.342 19.000 0.127 0.000 0.822 48 A HN 0.478 nan 8.150 nan 0.000 0.443 49 I N -0.468 120.077 120.570 -0.042 0.000 2.208 49 I HA -0.240 3.933 4.170 0.005 0.000 0.245 49 I C 2.633 178.724 176.117 -0.043 0.000 1.097 49 I CA 1.666 62.935 61.300 -0.053 0.000 1.363 49 I CB -1.118 36.851 38.000 -0.050 0.000 1.051 49 I HN 0.374 nan 8.210 nan 0.000 0.413 50 R N 0.366 120.844 120.500 -0.037 0.000 2.066 50 R HA -0.213 4.130 4.340 0.005 0.000 0.232 50 R C 2.274 178.543 176.300 -0.052 0.000 1.131 50 R CA 1.550 57.630 56.100 -0.033 0.000 0.955 50 R CB -0.205 30.081 30.300 -0.023 0.000 0.851 50 R HN 0.219 nan 8.270 nan 0.000 0.432 51 E N 0.823 120.976 120.200 -0.078 0.000 2.058 51 E HA -0.179 4.173 4.350 0.005 0.000 0.194 51 E C 1.731 178.260 176.600 -0.119 0.000 0.997 51 E CA 1.408 57.746 56.400 -0.104 0.000 0.801 51 E CB -0.118 29.492 29.700 -0.150 0.000 0.746 51 E HN 0.154 nan 8.360 nan 0.000 0.450 52 I N 0.523 121.003 120.570 -0.151 0.000 2.179 52 I HA -0.208 3.965 4.170 0.005 0.000 0.242 52 I C 2.282 178.359 176.117 -0.066 0.000 1.088 52 I CA 1.277 62.499 61.300 -0.130 0.000 1.357 52 I CB -1.426 36.510 38.000 -0.106 0.000 1.051 52 I HN 0.069 nan 8.210 nan 0.000 0.409 53 S N 1.268 116.938 115.700 -0.051 0.000 2.387 53 S HA -0.133 4.340 4.470 0.005 0.000 0.230 53 S C 2.109 176.692 174.600 -0.028 0.000 1.035 53 S CA 1.143 59.325 58.200 -0.032 0.000 1.014 53 S CB -0.414 62.774 63.200 -0.020 0.000 0.836 53 S HN 0.399 nan 8.310 nan 0.000 0.466 54 L N 0.991 122.195 121.223 -0.033 0.000 2.131 54 L HA -0.084 4.259 4.340 0.005 0.000 0.210 54 L C 2.043 178.899 176.870 -0.023 0.000 1.092 54 L CA 0.943 55.767 54.840 -0.028 0.000 0.759 54 L CB -0.759 41.281 42.059 -0.031 0.000 0.903 54 L HN 0.310 nan 8.230 nan 0.000 0.435 55 L N -0.191 121.022 121.223 -0.017 0.000 2.265 55 L HA -0.187 4.156 4.340 0.005 0.000 0.215 55 L C 2.438 179.319 176.870 0.019 0.000 1.117 55 L CA 1.021 55.869 54.840 0.013 0.000 0.782 55 L CB -0.568 41.511 42.059 0.034 0.000 0.914 55 L HN 0.264 nan 8.230 nan 0.000 0.441 56 K N 0.244 120.642 120.400 -0.003 0.000 2.280 56 K HA -0.154 4.169 4.320 0.005 0.000 0.202 56 K C 1.528 178.130 176.600 0.003 0.000 1.047 56 K CA 1.071 57.356 56.287 -0.004 0.000 0.942 56 K CB 0.004 32.494 32.500 -0.016 0.000 0.739 56 K HN 0.458 nan 8.250 nan 0.000 0.457 57 E N 0.347 120.545 120.200 -0.003 0.000 2.472 57 E HA -0.017 4.336 4.350 0.005 0.000 0.196 57 E C -0.017 176.588 176.600 0.008 0.000 1.033 57 E CA -0.116 56.281 56.400 -0.005 0.000 0.886 57 E CB 0.321 30.007 29.700 -0.022 0.000 0.944 57 E HN 0.021 nan 8.360 nan 0.000 0.492 58 L N 2.871 124.109 121.223 0.025 0.000 2.391 58 L HA 0.132 4.475 4.340 0.005 0.000 0.249 58 L C -0.931 176.045 176.870 0.177 0.000 1.308 58 L CA 0.030 54.940 54.840 0.115 0.000 1.209 58 L CB -0.479 41.618 42.059 0.063 0.000 1.401 58 L HN -0.154 nan 8.230 nan 0.000 0.416 59 N N 2.302 121.053 118.700 0.084 0.000 2.430 59 N HA 0.417 5.160 4.740 0.005 0.000 0.292 59 N C -1.112 174.163 175.510 -0.392 0.000 1.051 59 N CA -0.408 52.592 53.050 -0.084 0.000 0.917 59 N CB 1.321 39.769 38.487 -0.065 0.000 1.164 59 N HN 0.575 nan 8.380 nan 0.000 0.484 60 H N 0.430 119.210 119.070 -0.483 0.000 3.094 60 H HA 0.277 4.836 4.556 0.004 0.000 0.346 60 H C -2.273 172.863 175.328 -0.320 0.000 1.238 60 H CA -1.023 54.646 56.048 -0.632 0.000 1.209 60 H CB 1.962 31.095 29.762 -1.049 0.000 1.911 60 H HN 0.211 nan 8.280 nan 0.000 0.540 61 P HA -0.053 nan 4.420 nan 0.000 0.221 61 P C -0.161 177.073 177.300 -0.110 0.000 1.145 61 P CA 1.361 64.265 63.100 -0.327 0.000 0.795 61 P CB 0.176 31.644 31.700 -0.386 0.000 0.775 62 N N -1.282 117.490 118.700 0.121 0.000 2.251 62 N HA 0.189 4.932 4.740 0.005 0.000 0.217 62 N C -0.068 175.476 175.510 0.058 0.000 1.124 62 N CA -0.007 53.105 53.050 0.105 0.000 0.843 62 N CB 0.141 38.686 38.487 0.097 0.000 1.024 62 N HN 0.141 nan 8.380 nan 0.000 0.501 63 I N 0.821 121.420 120.570 0.048 0.000 2.465 63 I HA 0.244 4.417 4.170 0.005 0.000 0.291 63 I C -0.214 175.928 176.117 0.042 0.000 1.014 63 I CA -1.163 60.157 61.300 0.033 0.000 1.093 63 I CB 2.171 40.167 38.000 -0.006 0.000 1.267 63 I HN -0.234 nan 8.210 nan 0.000 0.431 64 V N 6.252 126.199 119.914 0.055 0.000 2.540 64 V HA -0.045 4.078 4.120 0.005 0.000 0.297 64 V C 0.651 176.848 176.094 0.171 0.000 1.024 64 V CA -0.025 62.309 62.300 0.057 0.000 1.105 64 V CB 0.407 32.206 31.823 -0.039 0.000 0.938 64 V HN 0.658 nan 8.190 nan 0.000 0.482 65 K N 4.321 124.816 120.400 0.160 0.000 2.416 65 K HA 0.177 4.499 4.320 0.005 0.000 0.283 65 K C -0.417 176.345 176.600 0.269 0.000 1.037 65 K CA -0.582 55.804 56.287 0.166 0.000 0.995 65 K CB 0.448 33.002 32.500 0.089 0.000 0.938 65 K HN 0.524 nan 8.250 nan 0.000 0.475 66 L N 7.231 128.560 121.223 0.177 0.000 2.282 66 L HA 0.161 4.503 4.340 0.005 0.000 0.287 66 L C 0.272 177.090 176.870 -0.087 0.000 1.075 66 L CA 0.302 55.107 54.840 -0.058 0.000 0.839 66 L CB 0.374 42.396 42.059 -0.062 0.000 1.219 66 L HN 0.829 nan 8.230 nan 0.000 0.434 67 L N 2.813 123.972 121.223 -0.107 0.000 2.044 67 L HA 0.165 4.508 4.340 0.005 0.000 0.205 67 L C 0.342 177.182 176.870 -0.050 0.000 1.075 67 L CA 0.777 55.594 54.840 -0.038 0.000 0.747 67 L CB -0.202 41.864 42.059 0.012 0.000 0.903 67 L HN 0.598 nan 8.230 nan 0.000 0.435 68 D N -2.092 118.246 120.400 -0.102 0.000 2.622 68 D HA 0.396 5.039 4.640 0.005 0.000 0.255 68 D C -1.426 174.818 176.300 -0.093 0.000 1.246 68 D CA -0.262 53.704 54.000 -0.057 0.000 0.795 68 D CB 3.485 44.297 40.800 0.019 0.000 1.369 68 D HN -0.370 nan 8.370 nan 0.000 0.425 69 V N 1.725 121.619 119.914 -0.032 0.000 2.487 69 V HA 0.526 4.649 4.120 0.005 0.000 0.298 69 V C -0.128 176.004 176.094 0.064 0.000 1.028 69 V CA -0.582 61.714 62.300 -0.007 0.000 0.860 69 V CB 1.728 33.545 31.823 -0.010 0.000 0.991 69 V HN 0.358 nan 8.190 nan 0.000 0.427 70 I N 4.455 125.098 120.570 0.122 0.000 2.389 70 I HA 0.443 4.616 4.170 0.005 0.000 0.288 70 I C -0.951 175.348 176.117 0.303 0.000 0.999 70 I CA -0.548 60.869 61.300 0.195 0.000 1.129 70 I CB 1.532 39.643 38.000 0.185 0.000 1.288 70 I HN 0.628 nan 8.210 nan 0.000 0.444 71 H N 4.571 123.712 119.070 0.118 0.000 2.708 71 H HA 0.581 5.139 4.556 0.004 0.000 0.320 71 H C -1.210 174.174 175.328 0.093 0.000 0.991 71 H CA -0.342 55.758 56.048 0.088 0.000 1.243 71 H CB 1.472 31.259 29.762 0.041 0.000 1.446 71 H HN 0.557 nan 8.280 nan 0.000 0.502 72 T N 3.924 118.534 114.554 0.094 0.000 3.041 72 T HA 0.253 4.606 4.350 0.005 0.000 0.321 72 T C -0.719 173.982 174.700 0.002 0.000 1.184 72 T CA -0.408 61.687 62.100 -0.008 0.000 1.050 72 T CB 0.549 69.461 68.868 0.073 0.000 1.159 72 T HN 0.839 nan 8.240 nan 0.000 0.469 73 E N 2.824 122.986 120.200 -0.062 0.000 2.722 73 E HA -0.245 4.108 4.350 0.005 0.000 0.265 73 E C -0.149 176.431 176.600 -0.032 0.000 1.081 73 E CA 0.593 56.975 56.400 -0.029 0.000 0.781 73 E CB -1.435 28.279 29.700 0.024 0.000 1.372 73 E HN 0.835 nan 8.360 nan 0.000 0.423 74 N N -1.020 117.615 118.700 -0.109 0.000 2.776 74 N HA -0.185 4.557 4.740 0.005 0.000 0.250 74 N C -0.047 175.526 175.510 0.105 0.000 1.112 74 N CA 1.994 55.049 53.050 0.009 0.000 0.733 74 N CB -0.795 37.703 38.487 0.018 0.000 1.097 74 N HN 0.569 nan 8.380 nan 0.000 0.558 75 K N 0.468 120.920 120.400 0.085 0.000 2.259 75 K HA 0.615 4.938 4.320 0.005 0.000 0.249 75 K C -1.030 175.509 176.600 -0.101 0.000 0.942 75 K CA -0.733 55.512 56.287 -0.070 0.000 0.816 75 K CB 1.272 33.705 32.500 -0.111 0.000 1.155 75 K HN 0.038 nan 8.250 nan 0.000 0.428 76 L N 4.523 125.507 121.223 -0.399 0.000 2.333 76 L HA 0.488 4.830 4.340 0.005 0.000 0.280 76 L C -1.898 174.627 176.870 -0.576 0.000 1.004 76 L CA -0.290 54.347 54.840 -0.337 0.000 0.820 76 L CB 1.010 42.886 42.059 -0.305 0.000 1.247 76 L HN 0.631 nan 8.230 nan 0.000 0.416 77 Y N 5.050 125.330 120.300 -0.035 0.000 2.376 77 Y HA 0.627 5.180 4.550 0.004 0.000 0.340 77 Y C -0.596 175.250 175.900 -0.089 0.000 0.965 77 Y CA -0.841 57.220 58.100 -0.065 0.000 1.078 77 Y CB 1.630 40.043 38.460 -0.078 0.000 1.193 77 Y HN 0.327 nan 8.280 nan 0.000 0.452 78 L N 4.153 125.393 121.223 0.028 0.000 2.313 78 L HA 0.642 4.984 4.340 0.005 0.000 0.283 78 L C -0.892 175.831 176.870 -0.246 0.000 1.013 78 L CA -1.158 53.590 54.840 -0.153 0.000 0.816 78 L CB 1.565 43.535 42.059 -0.148 0.000 1.236 78 L HN 0.360 nan 8.230 nan 0.000 0.419 79 V N 3.576 123.275 119.914 -0.357 0.000 2.350 79 V HA 0.425 4.548 4.120 0.005 0.000 0.276 79 V C -0.351 175.539 176.094 -0.340 0.000 1.028 79 V CA -0.294 61.839 62.300 -0.278 0.000 0.860 79 V CB 1.077 32.780 31.823 -0.199 0.000 0.990 79 V HN 0.380 nan 8.190 nan 0.000 0.453 80 F N 1.566 121.528 119.950 0.020 0.000 2.556 80 F HA 0.450 4.980 4.527 0.004 0.000 0.327 80 F C 0.635 176.475 175.800 0.067 0.000 1.059 80 F CA -1.015 57.012 58.000 0.045 0.000 0.953 80 F CB 1.325 40.352 39.000 0.046 0.000 1.227 80 F HN 0.535 nan 8.300 nan 0.000 0.478 81 E N 1.533 121.911 120.200 0.297 0.000 2.442 81 E HA -0.010 4.343 4.350 0.005 0.000 0.262 81 E C -1.401 175.318 176.600 0.199 0.000 1.004 81 E CA -0.112 56.408 56.400 0.200 0.000 0.928 81 E CB 0.494 30.277 29.700 0.138 0.000 0.937 81 E HN 0.461 nan 8.360 nan 0.000 0.446 82 F N 4.847 124.818 119.950 0.035 0.000 2.408 82 F HA 0.427 4.956 4.527 0.003 0.000 0.344 82 F C -1.321 174.438 175.800 -0.068 0.000 1.112 82 F CA -0.658 57.324 58.000 -0.031 0.000 1.096 82 F CB 0.629 39.585 39.000 -0.073 0.000 1.129 82 F HN 0.372 nan 8.300 nan 0.000 0.486 83 L N 5.501 126.152 121.223 -0.954 0.000 2.354 83 L HA 0.348 4.691 4.340 0.005 0.000 0.264 83 L C 0.274 176.478 176.870 -1.110 0.000 1.008 83 L CA -0.493 53.931 54.840 -0.692 0.000 0.819 83 L CB 1.930 43.785 42.059 -0.339 0.000 1.339 83 L HN 0.625 nan 8.230 nan 0.000 0.420 84 H N -0.707 118.070 119.070 -0.488 0.000 2.535 84 H HA 0.191 4.750 4.556 0.004 0.000 0.273 84 H C -0.031 175.197 175.328 -0.167 0.000 0.983 84 H CA 0.531 56.433 56.048 -0.244 0.000 1.238 84 H CB 0.384 30.155 29.762 0.015 0.000 1.412 84 H HN 0.474 nan 8.280 nan 0.000 0.562 85 Q N 0.445 120.186 119.800 -0.100 0.000 2.482 85 Q HA 0.215 4.558 4.340 0.005 0.000 0.286 85 Q C -1.716 174.216 176.000 -0.113 0.000 1.007 85 Q CA -1.025 54.741 55.803 -0.062 0.000 0.801 85 Q CB 1.960 30.697 28.738 -0.002 0.000 1.455 85 Q HN 0.289 nan 8.270 nan 0.000 0.398 86 D N 0.722 121.080 120.400 -0.069 0.000 2.326 86 D HA 0.207 4.850 4.640 0.005 0.000 0.248 86 D C 0.445 176.734 176.300 -0.018 0.000 1.001 86 D CA -0.727 53.224 54.000 -0.082 0.000 0.961 86 D CB 0.932 41.682 40.800 -0.084 0.000 1.183 86 D HN 0.459 nan 8.370 nan 0.000 0.502 87 L N 0.543 121.740 121.223 -0.042 0.000 2.141 87 L HA -0.001 4.342 4.340 0.005 0.000 0.209 87 L C 2.039 178.974 176.870 0.108 0.000 1.094 87 L CA 1.704 56.573 54.840 0.048 0.000 0.763 87 L CB -0.713 41.330 42.059 -0.025 0.000 0.908 87 L HN 0.662 nan 8.230 nan 0.000 0.437 88 K N -0.400 120.025 120.400 0.043 0.000 2.026 88 K HA -0.236 4.086 4.320 0.005 0.000 0.208 88 K C 2.215 178.860 176.600 0.076 0.000 1.048 88 K CA 1.733 58.052 56.287 0.053 0.000 0.929 88 K CB -0.086 32.424 32.500 0.017 0.000 0.713 88 K HN 0.244 nan 8.250 nan 0.000 0.439 89 K N -0.407 120.039 120.400 0.076 0.000 2.097 89 K HA -0.149 4.174 4.320 0.005 0.000 0.206 89 K C 1.994 178.682 176.600 0.146 0.000 1.049 89 K CA 1.455 57.796 56.287 0.089 0.000 0.933 89 K CB -0.228 32.317 32.500 0.075 0.000 0.717 89 K HN 0.125 nan 8.250 nan 0.000 0.442 90 F N 1.399 121.364 119.950 0.026 0.000 2.134 90 F HA -0.143 4.386 4.527 0.004 0.000 0.299 90 F C 1.980 177.818 175.800 0.064 0.000 1.097 90 F CA 1.425 59.456 58.000 0.052 0.000 1.264 90 F CB -0.082 38.962 39.000 0.072 0.000 1.001 90 F HN -0.039 nan 8.300 nan 0.000 0.479 91 M N -0.327 119.308 119.600 0.059 0.000 2.132 91 M HA -0.201 4.282 4.480 0.005 0.000 0.263 91 M C 1.769 178.033 176.300 -0.060 0.000 1.065 91 M CA 1.693 56.971 55.300 -0.037 0.000 1.122 91 M CB -0.595 32.042 32.600 0.062 0.000 1.365 91 M HN 0.007 nan 8.290 nan 0.000 0.411 92 D N 0.674 121.070 120.400 -0.007 0.000 2.117 92 D HA -0.105 4.538 4.640 0.005 0.000 0.197 92 D C 1.906 178.184 176.300 -0.037 0.000 0.987 92 D CA 1.641 55.638 54.000 -0.006 0.000 0.829 92 D CB -0.181 40.632 40.800 0.021 0.000 0.961 92 D HN 0.329 nan 8.370 nan 0.000 0.460 93 A N 0.120 122.908 122.820 -0.052 0.000 2.015 93 A HA -0.063 4.260 4.320 0.005 0.000 0.219 93 A C 2.094 179.597 177.584 -0.135 0.000 1.163 93 A CA 1.181 53.179 52.037 -0.064 0.000 0.646 93 A CB -0.078 18.912 19.000 -0.017 0.000 0.806 93 A HN 0.132 nan 8.150 nan 0.000 0.448 94 S N -0.366 115.187 115.700 -0.244 0.000 2.597 94 S HA 0.397 4.869 4.470 0.005 0.000 0.224 94 S C 1.788 176.301 174.600 -0.144 0.000 0.955 94 S CA 0.331 58.376 58.200 -0.259 0.000 0.933 94 S CB 0.157 63.080 63.200 -0.463 0.000 0.788 94 S HN 0.716 nan 8.310 nan 0.000 0.488 95 A N 2.504 125.265 122.820 -0.098 0.000 1.892 95 A HA -0.097 4.226 4.320 0.005 0.000 0.218 95 A C 2.022 179.574 177.584 -0.053 0.000 1.188 95 A CA 1.181 53.181 52.037 -0.062 0.000 0.631 95 A CB -0.722 18.254 19.000 -0.040 0.000 0.822 95 A HN 0.450 nan 8.150 nan 0.000 0.447 96 L N -1.004 120.190 121.223 -0.048 0.000 2.013 96 L HA -0.169 4.174 4.340 0.005 0.000 0.212 96 L C 2.629 179.475 176.870 -0.041 0.000 1.073 96 L CA 2.516 57.332 54.840 -0.039 0.000 0.753 96 L CB -0.970 41.069 42.059 -0.032 0.000 0.890 96 L HN 0.579 nan 8.230 nan 0.000 0.432 97 T N -1.910 112.615 114.554 -0.049 0.000 2.985 97 T HA 0.329 4.682 4.350 0.005 0.000 0.254 97 T C 0.668 175.339 174.700 -0.047 0.000 1.021 97 T CA 0.671 62.745 62.100 -0.044 0.000 0.957 97 T CB 0.050 68.894 68.868 -0.040 0.000 1.047 97 T HN 0.598 nan 8.240 nan 0.000 0.511 98 G N 1.424 110.186 108.800 -0.063 0.000 2.755 98 G HA2 -0.149 3.814 3.960 0.005 0.000 0.686 98 G HA3 -0.149 3.814 3.960 0.005 0.000 0.686 98 G C -0.571 174.292 174.900 -0.062 0.000 1.427 98 G CA -0.493 44.572 45.100 -0.059 0.000 0.873 98 G HN 0.548 nan 8.290 nan 0.000 0.580 99 I N 2.513 123.056 120.570 -0.044 0.000 2.471 99 I HA 0.200 4.373 4.170 0.005 0.000 0.286 99 I C -1.510 174.624 176.117 0.028 0.000 1.079 99 I CA -1.576 59.722 61.300 -0.002 0.000 1.398 99 I CB 1.036 39.093 38.000 0.094 0.000 1.403 99 I HN 0.244 nan 8.210 nan 0.000 0.530 100 P HA -0.054 nan 4.420 nan 0.000 0.266 100 P C 0.594 177.909 177.300 0.024 0.000 1.195 100 P CA -0.260 62.849 63.100 0.015 0.000 0.768 100 P CB 0.641 32.344 31.700 0.005 0.000 0.838 101 L N 6.949 128.191 121.223 0.033 0.000 2.051 101 L HA -0.143 4.200 4.340 0.005 0.000 0.214 101 L C -0.938 175.945 176.870 0.022 0.000 1.076 101 L CA 2.616 57.494 54.840 0.062 0.000 0.758 101 L CB -1.957 40.144 42.059 0.069 0.000 0.890 101 L HN 0.412 nan 8.230 nan 0.000 0.433 102 P HA -0.161 nan 4.420 nan 0.000 0.218 102 P C 1.865 179.113 177.300 -0.087 0.000 1.148 102 P CA 1.097 64.157 63.100 -0.067 0.000 0.822 102 P CB -0.068 31.593 31.700 -0.064 0.000 0.784 103 L N -0.866 120.294 121.223 -0.105 0.000 2.072 103 L HA -0.035 4.307 4.340 0.005 0.000 0.205 103 L C 2.187 178.891 176.870 -0.277 0.000 1.079 103 L CA 1.499 56.179 54.840 -0.266 0.000 0.752 103 L CB -1.161 40.739 42.059 -0.264 0.000 0.906 103 L HN -0.148 nan 8.230 nan 0.000 0.436 104 I N -0.340 120.213 120.570 -0.028 0.000 2.163 104 I HA -0.363 3.809 4.170 0.005 0.000 0.243 104 I C 2.556 178.791 176.117 0.197 0.000 1.085 104 I CA 1.733 63.129 61.300 0.160 0.000 1.347 104 I CB -0.408 37.750 38.000 0.264 0.000 1.044 104 I HN 0.310 nan 8.210 nan 0.000 0.408 105 K N 0.553 121.036 120.400 0.139 0.000 2.026 105 K HA -0.223 4.100 4.320 0.005 0.000 0.208 105 K C 2.378 179.097 176.600 0.197 0.000 1.048 105 K CA 1.875 58.247 56.287 0.143 0.000 0.929 105 K CB -0.149 32.255 32.500 -0.159 0.000 0.713 105 K HN 0.150 nan 8.250 nan 0.000 0.439 106 S N -0.524 115.217 115.700 0.067 0.000 2.359 106 S HA -0.171 4.302 4.470 0.005 0.000 0.224 106 S C 1.932 176.689 174.600 0.262 0.000 1.035 106 S CA 1.087 59.351 58.200 0.107 0.000 1.018 106 S CB -0.407 62.781 63.200 -0.020 0.000 0.876 106 S HN 0.396 nan 8.310 nan 0.000 0.448 107 Y N 1.183 121.549 120.300 0.110 0.000 2.145 107 Y HA -0.008 4.545 4.550 0.005 0.000 0.286 107 Y C 2.356 178.299 175.900 0.072 0.000 1.145 107 Y CA 0.686 58.832 58.100 0.077 0.000 1.148 107 Y CB -1.379 37.130 38.460 0.081 0.000 0.981 107 Y HN 0.308 nan 8.280 nan 0.000 0.507 108 L N -0.762 120.631 121.223 0.283 0.000 2.042 108 L HA -0.231 4.112 4.340 0.005 0.000 0.210 108 L C 2.255 179.189 176.870 0.107 0.000 1.076 108 L CA 1.564 56.502 54.840 0.162 0.000 0.749 108 L CB -1.123 40.981 42.059 0.074 0.000 0.893 108 L HN 0.141 nan 8.230 nan 0.000 0.432 109 F N 0.094 119.980 119.950 -0.105 0.000 2.134 109 F HA -0.229 4.300 4.527 0.004 0.000 0.299 109 F C 2.469 178.122 175.800 -0.245 0.000 1.097 109 F CA 1.926 59.632 58.000 -0.490 0.000 1.264 109 F CB -0.349 38.358 39.000 -0.488 0.000 1.001 109 F HN 0.228 nan 8.300 nan 0.000 0.479 110 Q N 0.020 119.776 119.800 -0.074 0.000 2.079 110 Q HA -0.164 4.178 4.340 0.005 0.000 0.200 110 Q C 2.356 178.278 176.000 -0.130 0.000 0.974 110 Q CA 1.804 57.537 55.803 -0.117 0.000 0.840 110 Q CB -0.310 28.450 28.738 0.038 0.000 0.898 110 Q HN 0.456 nan 8.270 nan 0.000 0.430 111 L N 0.291 121.470 121.223 -0.074 0.000 2.083 111 L HA -0.196 4.147 4.340 0.005 0.000 0.209 111 L C 2.259 179.059 176.870 -0.116 0.000 1.083 111 L CA 0.852 55.649 54.840 -0.071 0.000 0.752 111 L CB -0.367 41.675 42.059 -0.030 0.000 0.899 111 L HN 0.246 nan 8.230 nan 0.000 0.433 112 L N -0.786 120.343 121.223 -0.156 0.000 2.083 112 L HA -0.233 4.109 4.340 0.005 0.000 0.209 112 L C 2.686 179.404 176.870 -0.253 0.000 1.083 112 L CA 1.219 55.954 54.840 -0.175 0.000 0.752 112 L CB -0.447 41.502 42.059 -0.183 0.000 0.899 112 L HN 0.336 nan 8.230 nan 0.000 0.433 113 Q N -0.393 119.199 119.800 -0.346 0.000 2.084 113 Q HA -0.147 4.196 4.340 0.005 0.000 0.202 113 Q C 2.351 178.116 176.000 -0.391 0.000 0.978 113 Q CA 1.448 57.057 55.803 -0.324 0.000 0.844 113 Q CB -0.431 28.137 28.738 -0.284 0.000 0.898 113 Q HN 0.607 nan 8.270 nan 0.000 0.426 114 G N 1.041 109.621 108.800 -0.366 0.000 2.446 114 G HA2 -0.239 3.724 3.960 0.005 0.000 0.217 114 G HA3 -0.239 3.724 3.960 0.005 0.000 0.217 114 G C 1.406 176.065 174.900 -0.402 0.000 1.168 114 G CA 0.589 45.413 45.100 -0.461 0.000 0.771 114 G HN 0.168 nan 8.290 nan 0.000 0.551 115 L N 0.640 121.685 121.223 -0.297 0.000 2.017 115 L HA -0.102 4.241 4.340 0.005 0.000 0.208 115 L C 3.463 180.027 176.870 -0.509 0.000 1.073 115 L CA 1.101 55.674 54.840 -0.444 0.000 0.745 115 L CB -0.512 41.354 42.059 -0.323 0.000 0.894 115 L HN 0.331 nan 8.230 nan 0.000 0.432 116 A N -0.111 122.546 122.820 -0.272 0.000 1.908 116 A HA -0.289 4.034 4.320 0.005 0.000 0.218 116 A C 2.152 179.658 177.584 -0.130 0.000 1.181 116 A CA 1.770 53.724 52.037 -0.138 0.000 0.627 116 A CB -0.832 18.109 19.000 -0.098 0.000 0.818 116 A HN 0.418 nan 8.150 nan 0.000 0.445 117 F N 1.318 121.072 119.950 -0.327 0.000 2.051 117 F HA -0.283 4.247 4.527 0.004 0.000 0.296 117 F C 2.740 178.465 175.800 -0.125 0.000 1.122 117 F CA 1.986 59.837 58.000 -0.248 0.000 1.201 117 F CB -0.843 37.884 39.000 -0.456 0.000 0.978 117 F HN 0.482 nan 8.300 nan 0.000 0.472 118 C N -0.004 119.105 119.300 -0.318 0.000 2.429 118 C HA -0.166 4.297 4.460 0.005 0.000 0.277 118 C C 2.659 177.610 174.990 -0.065 0.000 1.262 118 C CA 1.428 60.262 59.018 -0.308 0.000 1.733 118 C CB -2.104 25.351 27.740 -0.475 0.000 2.010 118 C HN 0.604 nan 8.230 nan 0.000 0.483 119 H N 2.071 121.092 119.070 -0.082 0.000 2.422 119 H HA -0.132 4.426 4.556 0.004 0.000 0.298 119 H C 2.612 177.875 175.328 -0.107 0.000 1.098 119 H CA 1.564 57.597 56.048 -0.025 0.000 1.315 119 H CB -0.014 29.761 29.762 0.021 0.000 1.382 119 H HN 0.770 nan 8.280 nan 0.000 0.523 120 S N 0.159 115.794 115.700 -0.108 0.000 2.447 120 S HA -0.153 4.320 4.470 0.005 0.000 0.233 120 S C 1.227 175.575 174.600 -0.420 0.000 1.006 120 S CA 1.076 59.114 58.200 -0.271 0.000 0.957 120 S CB -0.230 62.747 63.200 -0.372 0.000 0.773 120 S HN 0.547 nan 8.310 nan 0.000 0.507 121 H N 0.788 119.726 119.070 -0.219 0.000 2.549 121 H HA 0.456 5.014 4.556 0.005 0.000 0.279 121 H C 0.203 175.480 175.328 -0.084 0.000 1.018 121 H CA -0.271 55.664 56.048 -0.189 0.000 1.175 121 H CB 0.200 29.780 29.762 -0.304 0.000 1.485 121 H HN 0.282 nan 8.280 nan 0.000 0.543 122 R N -0.665 119.855 120.500 0.033 0.000 3.651 122 R HA -0.121 4.221 4.340 0.005 0.000 0.292 122 R C -1.157 175.201 176.300 0.096 0.000 1.161 122 R CA 0.392 56.523 56.100 0.051 0.000 0.787 122 R CB -2.273 28.040 30.300 0.020 0.000 1.249 122 R HN 0.039 nan 8.270 nan 0.000 0.476 123 V N 1.642 121.651 119.914 0.158 0.000 2.417 123 V HA 0.436 4.559 4.120 0.005 0.000 0.291 123 V C 0.153 176.499 176.094 0.420 0.000 1.024 123 V CA -0.769 61.661 62.300 0.217 0.000 0.861 123 V CB 1.613 33.542 31.823 0.176 0.000 0.985 123 V HN 0.033 nan 8.190 nan 0.000 0.436 124 L N 3.556 124.993 121.223 0.358 0.000 2.352 124 L HA 0.521 4.864 4.340 0.005 0.000 0.269 124 L C 1.233 178.243 176.870 0.232 0.000 1.034 124 L CA -0.123 54.961 54.840 0.406 0.000 0.806 124 L CB 0.709 42.912 42.059 0.240 0.000 1.244 124 L HN 0.656 nan 8.230 nan 0.000 0.447 125 H N 1.387 120.359 119.070 -0.164 0.000 2.361 125 H HA 0.143 4.701 4.556 0.004 0.000 0.308 125 H C 0.758 175.948 175.328 -0.230 0.000 1.053 125 H CA 1.549 57.157 56.048 -0.733 0.000 1.377 125 H CB 0.591 29.568 29.762 -1.308 0.000 1.434 125 H HN 0.578 nan 8.280 nan 0.000 0.548 126 R N -0.929 119.671 120.500 0.165 0.000 3.606 126 R HA -0.177 4.166 4.340 0.005 0.000 0.439 126 R C -0.403 175.996 176.300 0.164 0.000 0.585 126 R CA 1.452 57.647 56.100 0.158 0.000 1.521 126 R CB -1.487 28.910 30.300 0.161 0.000 2.112 126 R HN 0.354 nan 8.270 nan 0.000 0.375 127 D N 0.565 121.164 120.400 0.333 0.000 2.952 127 D HA 0.277 4.920 4.640 0.005 0.000 0.373 127 D C -0.515 175.762 176.300 -0.039 0.000 1.360 127 D CA -0.186 53.919 54.000 0.176 0.000 0.788 127 D CB 0.350 41.252 40.800 0.170 0.000 1.192 127 D HN 0.098 nan 8.370 nan 0.000 0.462 128 L N 1.703 122.758 121.223 -0.281 0.000 2.453 128 L HA 0.256 4.598 4.340 0.005 0.000 0.272 128 L C 0.570 177.224 176.870 -0.360 0.000 1.182 128 L CA 0.524 55.065 54.840 -0.499 0.000 0.858 128 L CB 0.474 42.308 42.059 -0.375 0.000 1.120 128 L HN 0.208 nan 8.230 nan 0.000 0.474 129 K N 1.877 121.999 120.400 -0.463 0.000 2.642 129 K HA 0.356 4.679 4.320 0.005 0.000 0.290 129 K C -2.831 173.484 176.600 -0.474 0.000 1.006 129 K CA -1.458 54.406 56.287 -0.705 0.000 0.869 129 K CB 1.236 33.454 32.500 -0.469 0.000 1.499 129 K HN -0.060 nan 8.250 nan 0.000 0.403 130 P HA -0.174 nan 4.420 nan 0.000 0.218 130 P C 0.838 178.046 177.300 -0.153 0.000 1.148 130 P CA 1.406 64.381 63.100 -0.209 0.000 0.822 130 P CB 0.158 31.805 31.700 -0.088 0.000 0.784 131 Q N -0.797 118.914 119.800 -0.148 0.000 2.291 131 Q HA -0.139 4.204 4.340 0.005 0.000 0.206 131 Q C 0.682 176.605 176.000 -0.127 0.000 0.976 131 Q CA 1.251 56.985 55.803 -0.115 0.000 0.875 131 Q CB -0.599 28.078 28.738 -0.102 0.000 0.927 131 Q HN 0.464 nan 8.270 nan 0.000 0.450 132 N N -0.501 118.106 118.700 -0.155 0.000 2.273 132 N HA 0.131 4.874 4.740 0.005 0.000 0.231 132 N C -0.690 174.730 175.510 -0.150 0.000 1.134 132 N CA 0.011 52.979 53.050 -0.137 0.000 0.856 132 N CB 0.231 38.670 38.487 -0.080 0.000 1.068 132 N HN 0.021 nan 8.380 nan 0.000 0.510 133 L N 0.973 122.096 121.223 -0.166 0.000 2.298 133 L HA 0.499 4.842 4.340 0.005 0.000 0.284 133 L C -0.574 176.181 176.870 -0.191 0.000 1.013 133 L CA -0.730 54.005 54.840 -0.176 0.000 0.824 133 L CB 1.470 43.417 42.059 -0.187 0.000 1.221 133 L HN 0.010 nan 8.230 nan 0.000 0.418 134 L N 5.151 126.254 121.223 -0.200 0.000 2.325 134 L HA 0.672 5.015 4.340 0.005 0.000 0.278 134 L C -0.179 176.539 176.870 -0.253 0.000 1.023 134 L CA -0.783 53.927 54.840 -0.216 0.000 0.811 134 L CB 2.059 43.989 42.059 -0.215 0.000 1.249 134 L HN 0.561 nan 8.230 nan 0.000 0.431 135 I N -0.401 120.015 120.570 -0.256 0.000 2.892 135 I HA 0.648 4.820 4.170 0.005 0.000 0.306 135 I C -1.019 174.995 176.117 -0.171 0.000 1.078 135 I CA -0.743 60.393 61.300 -0.273 0.000 1.032 135 I CB 2.234 39.995 38.000 -0.399 0.000 1.229 135 I HN 0.621 nan 8.210 nan 0.000 0.435 136 N N 0.483 119.110 118.700 -0.120 0.000 2.653 136 N HA 0.365 5.108 4.740 0.005 0.000 0.294 136 N C 0.511 175.983 175.510 -0.063 0.000 1.305 136 N CA -0.175 52.840 53.050 -0.059 0.000 0.827 136 N CB 0.772 39.248 38.487 -0.018 0.000 1.415 136 N HN 0.739 nan 8.380 nan 0.000 0.546 137 T N -3.473 111.049 114.554 -0.054 0.000 3.072 137 T HA -0.003 4.350 4.350 0.005 0.000 0.266 137 T C 0.572 175.255 174.700 -0.028 0.000 1.127 137 T CA 0.736 62.801 62.100 -0.058 0.000 1.107 137 T CB -0.294 68.530 68.868 -0.074 0.000 0.910 137 T HN 0.515 nan 8.240 nan 0.000 0.513 138 E N 1.249 121.440 120.200 -0.014 0.000 2.481 138 E HA 0.191 4.544 4.350 0.005 0.000 0.195 138 E C 1.724 178.334 176.600 0.017 0.000 1.047 138 E CA 0.631 57.031 56.400 0.000 0.000 0.867 138 E CB -0.212 29.489 29.700 0.001 0.000 0.858 138 E HN 0.746 nan 8.360 nan 0.000 0.513 139 G N 1.008 109.828 108.800 0.032 0.000 2.159 139 G HA2 -0.224 3.739 3.960 0.005 0.000 0.227 139 G HA3 -0.224 3.739 3.960 0.005 0.000 0.227 139 G C 0.406 175.405 174.900 0.165 0.000 0.986 139 G CA 0.083 45.237 45.100 0.089 0.000 0.651 139 G HN 0.528 nan 8.290 nan 0.000 0.523 140 A N -0.396 122.471 122.820 0.078 0.000 2.286 140 A HA 0.877 5.200 4.320 0.005 0.000 0.286 140 A C -0.018 177.539 177.584 -0.046 0.000 1.097 140 A CA 0.003 52.066 52.037 0.042 0.000 0.821 140 A CB 1.084 20.078 19.000 -0.010 0.000 1.076 140 A HN 1.387 nan 8.150 nan 0.000 0.490 141 I N 0.084 120.588 120.570 -0.110 0.000 2.686 141 I HA 0.525 4.698 4.170 0.005 0.000 0.295 141 I C -1.005 175.016 176.117 -0.160 0.000 1.114 141 I CA -0.574 60.554 61.300 -0.287 0.000 1.038 141 I CB 1.857 39.494 38.000 -0.605 0.000 1.238 141 I HN 0.707 nan 8.210 nan 0.000 0.420 142 K N 7.184 127.491 120.400 -0.156 0.000 2.469 142 K HA 0.508 4.831 4.320 0.005 0.000 0.254 142 K C -1.571 174.992 176.600 -0.062 0.000 0.939 142 K CA -0.953 55.284 56.287 -0.082 0.000 0.812 142 K CB 2.293 34.752 32.500 -0.068 0.000 1.301 142 K HN 0.382 nan 8.250 nan 0.000 0.433 143 L N 2.306 123.542 121.223 0.022 0.000 2.313 143 L HA 0.348 4.691 4.340 0.005 0.000 0.282 143 L C 0.353 177.302 176.870 0.133 0.000 1.092 143 L CA 0.016 54.928 54.840 0.122 0.000 0.831 143 L CB 0.569 42.860 42.059 0.386 0.000 1.159 143 L HN 0.796 nan 8.230 nan 0.000 0.442 144 A N 2.750 125.598 122.820 0.046 0.000 2.294 144 A HA 0.598 4.921 4.320 0.005 0.000 0.330 144 A C 0.316 177.940 177.584 0.067 0.000 1.133 144 A CA -0.348 51.655 52.037 -0.056 0.000 0.836 144 A CB 0.617 19.501 19.000 -0.194 0.000 1.190 144 A HN 0.824 nan 8.150 nan 0.000 0.492 145 D N -1.383 118.958 120.400 -0.099 0.000 3.012 145 D HA -0.162 4.481 4.640 0.005 0.000 0.222 145 D C -0.464 175.721 176.300 -0.192 0.000 1.167 145 D CA 1.158 55.135 54.000 -0.039 0.000 0.854 145 D CB -1.857 38.960 40.800 0.029 0.000 1.107 145 D HN 0.420 nan 8.370 nan 0.000 0.421 146 F N 0.689 120.580 119.950 -0.098 0.000 2.578 146 F HA 0.349 4.879 4.527 0.005 0.000 0.376 146 F C 1.972 177.679 175.800 -0.155 0.000 1.085 146 F CA 2.023 59.923 58.000 -0.166 0.000 1.260 146 F CB 0.677 39.719 39.000 0.070 0.000 1.095 146 F HN 0.197 nan 8.300 nan 0.000 0.573 147 G N 3.974 112.691 108.800 -0.138 0.000 2.234 147 G HA2 -0.314 3.649 3.960 0.005 0.000 0.260 147 G HA3 -0.314 3.649 3.960 0.005 0.000 0.260 147 G C 1.086 175.875 174.900 -0.184 0.000 0.987 147 G CA 0.404 45.474 45.100 -0.051 0.000 0.625 147 G HN 0.632 nan 8.290 nan 0.000 0.532 148 L N 0.168 121.265 121.223 -0.210 0.000 2.201 148 L HA 0.127 4.470 4.340 0.005 0.000 0.212 148 L C 3.221 179.939 176.870 -0.255 0.000 1.105 148 L CA 1.506 56.171 54.840 -0.291 0.000 0.775 148 L CB -0.671 41.399 42.059 0.019 0.000 0.913 148 L HN 0.432 nan 8.230 nan 0.000 0.440 149 A N 0.572 123.340 122.820 -0.086 0.000 1.898 149 A HA -0.222 4.101 4.320 0.005 0.000 0.216 149 A C 2.454 180.027 177.584 -0.019 0.000 1.181 149 A CA 1.591 53.656 52.037 0.046 0.000 0.620 149 A CB -0.462 18.583 19.000 0.076 0.000 0.819 149 A HN 0.349 nan 8.150 nan 0.000 0.442 150 R N -0.395 120.060 120.500 -0.075 0.000 2.090 150 R HA -0.001 4.342 4.340 0.005 0.000 0.228 150 R C 2.199 178.401 176.300 -0.164 0.000 1.110 150 R CA 1.362 57.420 56.100 -0.071 0.000 0.973 150 R CB -0.376 29.895 30.300 -0.047 0.000 0.869 150 R HN 0.400 nan 8.270 nan 0.000 0.440 151 A N -0.057 122.550 122.820 -0.355 0.000 1.898 151 A HA -0.076 4.246 4.320 0.005 0.000 0.216 151 A C 1.335 178.615 177.584 -0.507 0.000 1.181 151 A CA 1.156 52.845 52.037 -0.581 0.000 0.620 151 A CB -0.244 18.130 19.000 -1.044 0.000 0.819 151 A HN 0.423 nan 8.150 nan 0.000 0.442 152 F N -1.695 118.136 119.950 -0.199 0.000 2.746 152 F HA 0.475 5.005 4.527 0.006 0.000 0.313 152 F C 1.292 177.051 175.800 -0.068 0.000 1.095 152 F CA -0.075 57.788 58.000 -0.228 0.000 1.224 152 F CB -0.324 38.332 39.000 -0.573 0.000 1.060 152 F HN 0.468 nan 8.300 nan 0.000 0.584 153 G N 0.559 109.438 108.800 0.132 0.000 2.712 153 G HA2 0.029 3.992 3.960 0.005 0.000 0.683 153 G HA3 0.029 3.992 3.960 0.005 0.000 0.683 153 G C -1.431 173.640 174.900 0.284 0.000 1.320 153 G CA -0.800 44.404 45.100 0.173 0.000 0.847 153 G HN 0.075 nan 8.290 nan 0.000 0.553 154 V N 3.127 123.168 119.914 0.211 0.000 2.349 154 V HA 0.563 4.685 4.120 0.005 0.000 0.284 154 V C -1.083 175.084 176.094 0.121 0.000 1.014 154 V CA -0.645 61.764 62.300 0.182 0.000 0.826 154 V CB 1.110 33.011 31.823 0.129 0.000 1.009 154 V HN 0.895 nan 8.190 nan 0.000 0.431 155 P HA 0.344 nan 4.420 nan 0.000 0.276 155 P C 0.907 178.224 177.300 0.028 0.000 1.261 155 P CA -0.310 62.830 63.100 0.067 0.000 0.800 155 P CB 1.688 33.427 31.700 0.065 0.000 1.066 156 V N -0.355 119.573 119.914 0.024 0.000 2.488 156 V HA -0.031 4.092 4.120 0.005 0.000 0.246 156 V C 1.252 177.343 176.094 -0.006 0.000 1.046 156 V CA 1.457 63.763 62.300 0.009 0.000 1.053 156 V CB -0.675 31.156 31.823 0.013 0.000 0.679 156 V HN 0.522 nan 8.190 nan 0.000 0.458 157 R N -0.022 120.478 120.500 0.000 0.000 2.795 157 R HA 0.477 4.820 4.340 0.005 0.000 0.275 157 R C -0.034 176.244 176.300 -0.036 0.000 0.981 157 R CA -0.114 55.977 56.100 -0.015 0.000 0.917 157 R CB 1.454 31.766 30.300 0.019 0.000 1.202 157 R HN 0.348 nan 8.270 nan 0.000 0.469 158 T N -1.496 113.013 114.554 -0.076 0.000 2.732 158 T HA 0.034 4.386 4.350 0.005 0.000 0.287 158 T C 1.494 176.126 174.700 -0.113 0.000 0.993 158 T CA -0.230 61.826 62.100 -0.072 0.000 0.966 158 T CB 0.160 68.983 68.868 -0.075 0.000 1.047 158 T HN 0.645 nan 8.240 nan 0.000 0.527 159 Y N -0.395 119.785 120.300 -0.200 0.000 2.483 159 Y HA 0.042 4.597 4.550 0.007 0.000 0.291 159 Y C 2.169 177.805 175.900 -0.441 0.000 1.143 159 Y CA 1.064 59.023 58.100 -0.236 0.000 1.289 159 Y CB -1.652 36.724 38.460 -0.139 0.000 0.983 159 Y HN 0.734 nan 8.280 nan 0.000 0.556 160 T N -3.555 110.341 114.554 -1.097 0.000 3.122 160 T HA 0.137 4.490 4.350 0.005 0.000 0.250 160 T C 0.353 174.668 174.700 -0.643 0.000 1.067 160 T CA 0.412 61.920 62.100 -0.987 0.000 0.966 160 T CB -0.641 67.729 68.868 -0.829 0.000 1.002 160 T HN 0.696 nan 8.240 nan 0.000 0.542 161 H N -0.836 118.123 119.070 -0.186 0.000 3.642 161 H HA -0.133 4.425 4.556 0.003 0.000 0.185 161 H C 0.214 175.482 175.328 -0.099 0.000 0.992 161 H CA 1.088 57.071 56.048 -0.108 0.000 1.216 161 H CB -1.792 27.916 29.762 -0.090 0.000 1.055 161 H HN 0.733 nan 8.280 nan 0.000 0.351 162 E N 2.182 122.333 120.200 -0.081 0.000 2.392 162 E HA 0.297 4.650 4.350 0.005 0.000 0.264 162 E C 0.116 176.677 176.600 -0.066 0.000 1.024 162 E CA -0.103 56.254 56.400 -0.072 0.000 0.903 162 E CB 0.874 30.512 29.700 -0.105 0.000 0.963 162 E HN 0.100 nan 8.360 nan 0.000 0.432 163 V N 4.747 124.624 119.914 -0.062 0.000 2.572 163 V HA -0.007 4.116 4.120 0.005 0.000 0.291 163 V C 0.209 176.245 176.094 -0.097 0.000 1.039 163 V CA -0.325 61.937 62.300 -0.065 0.000 1.055 163 V CB 1.182 32.969 31.823 -0.059 0.000 0.969 163 V HN 0.471 nan 8.190 nan 0.000 0.482 164 V N 4.805 124.669 119.914 -0.082 0.000 2.470 164 V HA 0.095 4.218 4.120 0.005 0.000 0.276 164 V C 0.874 176.902 176.094 -0.110 0.000 1.040 164 V CA 0.137 62.380 62.300 -0.094 0.000 1.008 164 V CB 1.301 33.084 31.823 -0.066 0.000 0.990 164 V HN 1.032 nan 8.190 nan 0.000 0.477 165 T N 5.404 119.858 114.554 -0.167 0.000 2.940 165 T HA 0.184 4.537 4.350 0.005 0.000 0.309 165 T C 0.896 175.537 174.700 -0.099 0.000 1.056 165 T CA 0.111 62.049 62.100 -0.269 0.000 1.137 165 T CB 0.142 68.735 68.868 -0.459 0.000 0.976 165 T HN 0.542 nan 8.240 nan 0.000 0.547 166 L N 3.540 124.728 121.223 -0.058 0.000 2.616 166 L HA 0.180 4.522 4.340 0.005 0.000 0.229 166 L C 1.620 178.600 176.870 0.183 0.000 1.110 166 L CA -0.291 54.596 54.840 0.078 0.000 0.884 166 L CB -0.065 42.047 42.059 0.087 0.000 1.115 166 L HN 0.692 nan 8.230 nan 0.000 0.481 167 W N -0.006 121.208 121.300 -0.143 0.000 2.364 167 W HA -0.181 4.482 4.660 0.005 0.000 0.281 167 W C 1.511 177.741 176.519 -0.482 0.000 1.219 167 W CA 0.636 57.740 57.345 -0.402 0.000 1.220 167 W CB -0.929 28.073 29.460 -0.764 0.000 1.127 167 W HN 0.219 nan 8.180 nan 0.000 0.556 168 Y N -0.947 119.575 120.300 0.370 0.000 2.584 168 Y HA 0.275 4.828 4.550 0.004 0.000 0.254 168 Y C 1.175 177.294 175.900 0.366 0.000 1.177 168 Y CA -0.826 57.485 58.100 0.351 0.000 1.216 168 Y CB -0.497 38.091 38.460 0.214 0.000 1.172 168 Y HN -0.312 nan 8.280 nan 0.000 0.529 169 R N 1.863 122.546 120.500 0.305 0.000 2.389 169 R HA 0.546 4.889 4.340 0.005 0.000 0.295 169 R C 0.202 176.434 176.300 -0.113 0.000 1.075 169 R CA -0.179 55.986 56.100 0.109 0.000 1.005 169 R CB 0.451 30.763 30.300 0.020 0.000 0.987 169 R HN 0.235 nan 8.270 nan 0.000 0.452 170 A N 6.247 128.867 122.820 -0.333 0.000 2.425 170 A HA 0.220 4.542 4.320 0.005 0.000 0.242 170 A C -1.590 175.602 177.584 -0.654 0.000 1.077 170 A CA -1.286 50.190 52.037 -0.936 0.000 0.781 170 A CB 0.175 18.880 19.000 -0.490 0.000 1.020 170 A HN 0.773 nan 8.150 nan 0.000 0.494 171 P HA -0.191 nan 4.420 nan 0.000 0.218 171 P C 1.049 178.420 177.300 0.119 0.000 1.149 171 P CA 1.498 64.474 63.100 -0.207 0.000 0.817 171 P CB 0.043 31.762 31.700 0.031 0.000 0.785 172 E N 0.838 121.147 120.200 0.183 0.000 2.110 172 E HA -0.158 4.195 4.350 0.005 0.000 0.193 172 E C 2.136 178.822 176.600 0.142 0.000 0.988 172 E CA 1.071 57.670 56.400 0.332 0.000 0.804 172 E CB -1.284 28.649 29.700 0.388 0.000 0.745 172 E HN 0.306 nan 8.360 nan 0.000 0.458 173 I N 0.944 121.496 120.570 -0.031 0.000 2.252 173 I HA -0.231 3.942 4.170 0.005 0.000 0.245 173 I C 2.684 178.788 176.117 -0.022 0.000 1.102 173 I CA 0.853 62.096 61.300 -0.095 0.000 1.385 173 I CB -0.274 37.539 38.000 -0.311 0.000 1.064 173 I HN 0.019 nan 8.210 nan 0.000 0.414 174 L N 0.215 121.414 121.223 -0.040 0.000 2.191 174 L HA -0.175 4.168 4.340 0.005 0.000 0.212 174 L C 2.149 179.043 176.870 0.039 0.000 1.103 174 L CA 1.121 55.945 54.840 -0.026 0.000 0.769 174 L CB -0.323 41.687 42.059 -0.081 0.000 0.908 174 L HN 0.284 nan 8.230 nan 0.000 0.438 175 L N -0.652 120.629 121.223 0.096 0.000 2.591 175 L HA 0.181 4.524 4.340 0.005 0.000 0.228 175 L C 1.295 178.228 176.870 0.105 0.000 1.133 175 L CA 0.488 55.413 54.840 0.141 0.000 0.880 175 L CB -0.167 41.988 42.059 0.160 0.000 1.033 175 L HN 0.461 nan 8.230 nan 0.000 0.450 176 G N -0.546 108.308 108.800 0.089 0.000 2.131 176 G HA2 -0.279 3.684 3.960 0.005 0.000 0.223 176 G HA3 -0.279 3.684 3.960 0.005 0.000 0.223 176 G C 0.289 175.236 174.900 0.080 0.000 0.990 176 G CA -0.076 45.069 45.100 0.074 0.000 0.671 176 G HN 0.304 nan 8.290 nan 0.000 0.521 177 C N 0.805 120.184 119.300 0.132 0.000 2.634 177 C HA 0.430 4.893 4.460 0.005 0.000 0.418 177 C C 2.102 177.153 174.990 0.103 0.000 1.373 177 C CA 0.900 60.006 59.018 0.147 0.000 1.756 177 C CB 0.008 27.901 27.740 0.254 0.000 2.589 177 C HN 0.572 nan 8.230 nan 0.000 0.602 178 K N 2.929 123.262 120.400 -0.112 0.000 2.186 178 K HA 0.020 4.343 4.320 0.005 0.000 0.202 178 K C -0.294 175.926 176.600 -0.634 0.000 1.052 178 K CA 1.383 57.419 56.287 -0.419 0.000 0.965 178 K CB 0.130 32.189 32.500 -0.736 0.000 0.746 178 K HN 0.767 nan 8.250 nan 0.000 0.457 179 Y N 1.038 121.279 120.300 -0.099 0.000 2.602 179 Y HA 0.172 4.725 4.550 0.005 0.000 0.373 179 Y C -0.507 175.316 175.900 -0.130 0.000 0.960 179 Y CA -1.879 56.105 58.100 -0.193 0.000 1.281 179 Y CB -0.709 37.700 38.460 -0.085 0.000 1.308 179 Y HN -0.005 nan 8.280 nan 0.000 0.595 180 Y N -0.822 119.564 120.300 0.143 0.000 2.459 180 Y HA 0.446 4.999 4.550 0.005 0.000 0.349 180 Y C 0.778 176.739 175.900 0.101 0.000 1.266 180 Y CA -0.962 57.209 58.100 0.119 0.000 1.483 180 Y CB 0.252 38.765 38.460 0.088 0.000 1.362 180 Y HN 0.249 nan 8.280 nan 0.000 0.628 181 S N -1.045 114.822 115.700 0.277 0.000 2.776 181 S HA 0.306 4.778 4.470 0.005 0.000 0.306 181 S C 0.995 175.652 174.600 0.095 0.000 1.114 181 S CA -0.253 58.029 58.200 0.137 0.000 0.973 181 S CB 0.790 64.044 63.200 0.091 0.000 1.250 181 S HN 0.931 nan 8.310 nan 0.000 0.549 182 T N -1.844 112.669 114.554 -0.069 0.000 2.977 182 T HA -0.025 4.327 4.350 0.005 0.000 0.271 182 T C 1.874 176.498 174.700 -0.126 0.000 1.105 182 T CA 1.093 62.987 62.100 -0.343 0.000 1.116 182 T CB -1.035 67.327 68.868 -0.844 0.000 0.878 182 T HN 0.931 nan 8.240 nan 0.000 0.509 183 A N 1.877 124.710 122.820 0.021 0.000 2.076 183 A HA 0.054 4.377 4.320 0.005 0.000 0.220 183 A C 2.673 180.365 177.584 0.181 0.000 1.160 183 A CA 1.591 53.698 52.037 0.116 0.000 0.653 183 A CB -1.097 17.971 19.000 0.113 0.000 0.801 183 A HN 0.831 nan 8.150 nan 0.000 0.455 184 V N -2.083 117.926 119.914 0.159 0.000 2.490 184 V HA -0.208 3.915 4.120 0.005 0.000 0.250 184 V C 1.617 177.851 176.094 0.234 0.000 1.061 184 V CA 2.408 64.802 62.300 0.155 0.000 1.064 184 V CB -0.739 31.108 31.823 0.041 0.000 0.670 184 V HN 0.411 nan 8.190 nan 0.000 0.461 185 D N 0.475 121.027 120.400 0.253 0.000 2.194 185 D HA 0.004 4.647 4.640 0.005 0.000 0.204 185 D C 2.235 178.701 176.300 0.276 0.000 0.964 185 D CA 1.196 55.363 54.000 0.279 0.000 0.846 185 D CB -0.033 41.018 40.800 0.419 0.000 0.962 185 D HN 0.415 nan 8.370 nan 0.000 0.490 186 I N 0.582 121.331 120.570 0.298 0.000 2.226 186 I HA -0.221 3.952 4.170 0.005 0.000 0.245 186 I C 2.380 178.641 176.117 0.239 0.000 1.100 186 I CA 0.774 62.221 61.300 0.244 0.000 1.374 186 I CB -0.972 37.164 38.000 0.227 0.000 1.057 186 I HN 0.273 nan 8.210 nan 0.000 0.413 187 W N 2.163 123.532 121.300 0.116 0.000 2.333 187 W HA -0.239 4.424 4.660 0.004 0.000 0.316 187 W C 2.588 179.199 176.519 0.153 0.000 1.215 187 W CA 1.968 59.384 57.345 0.117 0.000 1.278 187 W CB -0.366 29.155 29.460 0.101 0.000 1.154 187 W HN 0.096 nan 8.180 nan 0.000 0.486 188 S N 1.272 117.232 115.700 0.434 0.000 2.370 188 S HA -0.246 4.227 4.470 0.005 0.000 0.226 188 S C 1.705 176.416 174.600 0.184 0.000 1.033 188 S CA 1.644 60.056 58.200 0.354 0.000 1.011 188 S CB -0.927 62.425 63.200 0.254 0.000 0.852 188 S HN 0.252 nan 8.310 nan 0.000 0.457 189 L N 2.054 123.352 121.223 0.126 0.000 2.141 189 L HA 0.071 4.414 4.340 0.005 0.000 0.209 189 L C 2.215 179.147 176.870 0.104 0.000 1.094 189 L CA 1.748 56.640 54.840 0.087 0.000 0.763 189 L CB -1.287 40.820 42.059 0.079 0.000 0.908 189 L HN 0.305 nan 8.230 nan 0.000 0.437 190 G N -1.419 107.410 108.800 0.048 0.000 2.418 190 G HA2 -0.257 3.705 3.960 0.005 0.000 0.217 190 G HA3 -0.257 3.705 3.960 0.005 0.000 0.217 190 G C 1.603 176.458 174.900 -0.076 0.000 1.158 190 G CA 0.944 46.049 45.100 0.008 0.000 0.771 190 G HN 0.515 nan 8.290 nan 0.000 0.545 191 C N 0.330 119.558 119.300 -0.120 0.000 2.429 191 C HA 0.039 4.501 4.460 0.005 0.000 0.277 191 C C 2.829 177.868 174.990 0.081 0.000 1.262 191 C CA 0.464 59.431 59.018 -0.085 0.000 1.733 191 C CB -0.933 26.877 27.740 0.116 0.000 2.010 191 C HN 0.474 nan 8.230 nan 0.000 0.483 192 I N -0.008 120.673 120.570 0.185 0.000 2.252 192 I HA -0.170 4.003 4.170 0.005 0.000 0.245 192 I C 2.424 178.651 176.117 0.184 0.000 1.102 192 I CA 1.320 62.722 61.300 0.171 0.000 1.385 192 I CB -0.550 37.483 38.000 0.055 0.000 1.064 192 I HN 0.247 nan 8.210 nan 0.000 0.414 193 F N 2.352 122.302 119.950 -0.000 0.000 2.095 193 F HA -0.269 4.260 4.527 0.004 0.000 0.298 193 F C 2.446 178.211 175.800 -0.059 0.000 1.104 193 F CA 1.424 59.422 58.000 -0.003 0.000 1.232 193 F CB -0.860 38.122 39.000 -0.030 0.000 0.987 193 F HN 0.032 nan 8.300 nan 0.000 0.475 194 A N -0.170 122.498 122.820 -0.254 0.000 1.933 194 A HA -0.239 4.083 4.320 0.005 0.000 0.218 194 A C 2.290 179.722 177.584 -0.253 0.000 1.175 194 A CA 1.744 53.517 52.037 -0.440 0.000 0.628 194 A CB -1.030 17.666 19.000 -0.507 0.000 0.814 194 A HN 0.593 nan 8.150 nan 0.000 0.444 195 E N -0.699 119.429 120.200 -0.119 0.000 2.106 195 E HA -0.144 4.209 4.350 0.005 0.000 0.192 195 E C 2.029 178.628 176.600 -0.000 0.000 0.984 195 E CA 1.087 57.457 56.400 -0.050 0.000 0.806 195 E CB -0.184 29.556 29.700 0.066 0.000 0.750 195 E HN 0.656 nan 8.360 nan 0.000 0.458 196 M N -0.009 119.629 119.600 0.063 0.000 2.132 196 M HA -0.146 4.337 4.480 0.005 0.000 0.263 196 M C 2.290 178.619 176.300 0.048 0.000 1.065 196 M CA 0.986 56.350 55.300 0.107 0.000 1.122 196 M CB 0.005 32.739 32.600 0.222 0.000 1.365 196 M HN 0.091 nan 8.290 nan 0.000 0.411 197 V N 0.224 120.132 119.914 -0.010 0.000 2.307 197 V HA -0.218 3.905 4.120 0.005 0.000 0.245 197 V C 2.531 178.573 176.094 -0.087 0.000 1.045 197 V CA 2.349 64.614 62.300 -0.058 0.000 1.024 197 V CB -1.081 30.631 31.823 -0.185 0.000 0.651 197 V HN 0.631 nan 8.190 nan 0.000 0.449 198 T N -2.936 111.541 114.554 -0.128 0.000 3.065 198 T HA 0.044 4.397 4.350 0.005 0.000 0.252 198 T C 1.050 175.692 174.700 -0.097 0.000 1.099 198 T CA 0.273 62.295 62.100 -0.129 0.000 1.063 198 T CB -0.102 68.657 68.868 -0.183 0.000 0.948 198 T HN 0.518 nan 8.240 nan 0.000 0.506 199 R N -0.314 120.144 120.500 -0.072 0.000 3.776 199 R HA -0.128 4.214 4.340 0.005 0.000 0.312 199 R C 0.046 176.310 176.300 -0.059 0.000 1.181 199 R CA 0.775 56.844 56.100 -0.051 0.000 0.836 199 R CB -2.161 28.110 30.300 -0.048 0.000 1.324 199 R HN 0.571 nan 8.270 nan 0.000 0.501 200 R N 0.067 120.513 120.500 -0.089 0.000 2.626 200 R HA 0.622 4.965 4.340 0.005 0.000 0.274 200 R C -1.024 175.179 176.300 -0.161 0.000 1.031 200 R CA 0.028 56.058 56.100 -0.117 0.000 0.898 200 R CB 1.579 31.790 30.300 -0.148 0.000 1.222 200 R HN 0.173 nan 8.270 nan 0.000 0.455 201 A N 3.145 125.847 122.820 -0.196 0.000 2.498 201 A HA 0.081 4.404 4.320 0.005 0.000 0.239 201 A C 0.780 178.115 177.584 -0.414 0.000 1.068 201 A CA -0.233 51.638 52.037 -0.276 0.000 0.766 201 A CB 0.329 19.008 19.000 -0.534 0.000 1.003 201 A HN 0.758 nan 8.150 nan 0.000 0.497 202 L N 1.621 122.558 121.223 -0.477 0.000 2.044 202 L HA 0.184 4.527 4.340 0.005 0.000 0.205 202 L C 0.032 176.427 176.870 -0.792 0.000 1.075 202 L CA 1.859 56.248 54.840 -0.753 0.000 0.747 202 L CB -0.269 41.167 42.059 -1.039 0.000 0.903 202 L HN 0.589 nan 8.230 nan 0.000 0.435 203 F N 0.987 120.716 119.950 -0.369 0.000 2.660 203 F HA 0.406 4.935 4.527 0.004 0.000 0.352 203 F C -2.170 173.272 175.800 -0.598 0.000 1.257 203 F CA -2.771 55.018 58.000 -0.352 0.000 1.200 203 F CB 0.377 39.279 39.000 -0.162 0.000 1.473 203 F HN -0.003 nan 8.300 nan 0.000 0.561 204 P HA 0.152 nan 4.420 nan 0.000 0.225 204 P C 0.632 177.550 177.300 -0.638 0.000 1.813 204 P CA 0.205 62.336 63.100 -1.616 0.000 1.013 204 P CB 0.330 31.162 31.700 -1.446 0.000 1.961 205 G N 2.036 110.710 108.800 -0.210 0.000 2.491 205 G HA2 0.154 4.117 3.960 0.005 0.000 0.242 205 G HA3 0.154 4.117 3.960 0.005 0.000 0.242 205 G C 0.448 175.475 174.900 0.211 0.000 1.266 205 G CA -0.355 44.758 45.100 0.021 0.000 0.844 205 G HN 0.310 nan 8.290 nan 0.000 0.571 206 D N -1.472 118.989 120.400 0.101 0.000 2.501 206 D HA 0.171 4.814 4.640 0.005 0.000 0.224 206 D C 0.572 176.896 176.300 0.040 0.000 1.202 206 D CA 0.165 54.233 54.000 0.114 0.000 0.829 206 D CB 0.114 40.972 40.800 0.097 0.000 1.023 206 D HN 0.493 nan 8.370 nan 0.000 0.499 207 S N -1.814 113.889 115.700 0.004 0.000 2.615 207 S HA 0.247 4.720 4.470 0.005 0.000 0.268 207 S C 0.458 175.011 174.600 -0.077 0.000 1.146 207 S CA -0.828 57.350 58.200 -0.036 0.000 0.818 207 S CB 1.327 64.493 63.200 -0.057 0.000 1.111 207 S HN -0.135 nan 8.310 nan 0.000 0.465 208 E N -0.154 119.992 120.200 -0.091 0.000 2.077 208 E HA -0.120 4.232 4.350 0.005 0.000 0.193 208 E C 1.544 178.001 176.600 -0.237 0.000 0.989 208 E CA 1.450 57.774 56.400 -0.126 0.000 0.800 208 E CB -0.236 29.409 29.700 -0.092 0.000 0.746 208 E HN 0.544 nan 8.360 nan 0.000 0.452 209 I N 1.416 121.808 120.570 -0.297 0.000 2.439 209 I HA -0.192 3.981 4.170 0.005 0.000 0.251 209 I C 1.820 177.552 176.117 -0.641 0.000 1.139 209 I CA 1.346 62.302 61.300 -0.573 0.000 1.438 209 I CB -0.050 37.609 38.000 -0.570 0.000 1.085 209 I HN -0.029 nan 8.210 nan 0.000 0.427 210 D N -0.707 119.489 120.400 -0.340 0.000 2.144 210 D HA -0.258 4.385 4.640 0.005 0.000 0.200 210 D C 2.146 178.318 176.300 -0.213 0.000 0.978 210 D CA 1.056 54.926 54.000 -0.217 0.000 0.833 210 D CB 0.007 40.743 40.800 -0.106 0.000 0.961 210 D HN 0.304 nan 8.370 nan 0.000 0.470 211 Q N 0.033 119.714 119.800 -0.199 0.000 2.050 211 Q HA -0.080 4.263 4.340 0.005 0.000 0.202 211 Q C 2.168 177.977 176.000 -0.319 0.000 0.980 211 Q CA 1.358 57.056 55.803 -0.176 0.000 0.840 211 Q CB -0.454 28.226 28.738 -0.097 0.000 0.898 211 Q HN 0.401 nan 8.270 nan 0.000 0.424 212 L N -0.694 120.264 121.223 -0.443 0.000 2.012 212 L HA -0.166 4.177 4.340 0.005 0.000 0.210 212 L C 2.097 178.444 176.870 -0.872 0.000 1.073 212 L CA 0.986 55.389 54.840 -0.727 0.000 0.748 212 L CB -0.428 41.133 42.059 -0.829 0.000 0.891 212 L HN 0.287 nan 8.230 nan 0.000 0.431 213 F N 0.075 119.585 119.950 -0.733 0.000 2.293 213 F HA -0.108 4.422 4.527 0.005 0.000 0.300 213 F C 2.656 178.121 175.800 -0.558 0.000 1.086 213 F CA 0.900 58.554 58.000 -0.575 0.000 1.375 213 F CB -0.895 37.950 39.000 -0.258 0.000 1.045 213 F HN 0.029 nan 8.300 nan 0.000 0.516 214 R N 0.103 120.449 120.500 -0.256 0.000 2.075 214 R HA -0.111 4.232 4.340 0.005 0.000 0.232 214 R C 2.276 178.389 176.300 -0.313 0.000 1.126 214 R CA 1.304 57.268 56.100 -0.228 0.000 0.963 214 R CB -0.465 29.762 30.300 -0.122 0.000 0.858 214 R HN 0.243 nan 8.270 nan 0.000 0.435 215 I N 0.169 120.403 120.570 -0.561 0.000 2.179 215 I HA -0.294 3.878 4.170 0.005 0.000 0.242 215 I C 1.852 177.985 176.117 0.027 0.000 1.088 215 I CA 1.229 62.113 61.300 -0.694 0.000 1.357 215 I CB -0.300 37.431 38.000 -0.449 0.000 1.051 215 I HN 0.049 nan 8.210 nan 0.000 0.409 216 F N 1.235 121.175 119.950 -0.017 0.000 2.126 216 F HA -0.155 4.375 4.527 0.005 0.000 0.299 216 F C 2.656 178.467 175.800 0.018 0.000 1.096 216 F CA 1.230 59.316 58.000 0.143 0.000 1.255 216 F CB -1.235 37.911 39.000 0.244 0.000 0.997 216 F HN 0.035 nan 8.300 nan 0.000 0.479 217 R N -0.807 119.593 120.500 -0.167 0.000 2.148 217 R HA -0.088 4.255 4.340 0.005 0.000 0.227 217 R C 1.957 178.218 176.300 -0.065 0.000 1.103 217 R CA 1.662 57.520 56.100 -0.402 0.000 0.983 217 R CB -0.542 29.311 30.300 -0.745 0.000 0.874 217 R HN 0.239 nan 8.270 nan 0.000 0.451 218 T N 0.520 115.111 114.554 0.062 0.000 2.953 218 T HA 0.127 4.480 4.350 0.005 0.000 0.247 218 T C 1.596 176.425 174.700 0.216 0.000 1.029 218 T CA 0.539 62.725 62.100 0.144 0.000 1.144 218 T CB 0.219 69.257 68.868 0.284 0.000 0.870 218 T HN 0.080 nan 8.240 nan 0.000 0.446 219 L N 0.650 122.044 121.223 0.284 0.000 2.607 219 L HA 0.387 4.730 4.340 0.005 0.000 0.228 219 L C 1.086 178.206 176.870 0.417 0.000 1.123 219 L CA -0.263 54.774 54.840 0.328 0.000 0.890 219 L CB -0.333 41.849 42.059 0.206 0.000 1.103 219 L HN 0.417 nan 8.230 nan 0.000 0.468 220 G N 0.167 109.200 108.800 0.388 0.000 2.719 220 G HA2 -0.192 3.771 3.960 0.005 0.000 0.686 220 G HA3 -0.192 3.771 3.960 0.005 0.000 0.686 220 G C -0.260 174.816 174.900 0.294 0.000 1.201 220 G CA -0.860 44.444 45.100 0.340 0.000 0.768 220 G HN -0.059 nan 8.290 nan 0.000 0.629 221 T N 4.878 119.504 114.554 0.120 0.000 2.817 221 T HA 0.452 4.804 4.350 0.005 0.000 0.295 221 T C -1.299 173.207 174.700 -0.324 0.000 0.958 221 T CA 0.218 62.124 62.100 -0.323 0.000 1.157 221 T CB 1.026 69.757 68.868 -0.227 0.000 0.898 221 T HN 0.636 nan 8.240 nan 0.000 0.536 222 P HA 0.247 nan 4.420 nan 0.000 0.271 222 P C -0.869 176.311 177.300 -0.199 0.000 1.218 222 P CA -0.288 62.534 63.100 -0.463 0.000 0.780 222 P CB 0.756 32.026 31.700 -0.716 0.000 0.901 223 D N -0.059 120.286 120.400 -0.092 0.000 2.732 223 D HA 0.155 4.798 4.640 0.005 0.000 0.292 223 D C 0.728 176.992 176.300 -0.061 0.000 1.135 223 D CA -0.611 53.339 54.000 -0.084 0.000 1.071 223 D CB 0.203 40.979 40.800 -0.041 0.000 1.457 223 D HN 0.100 nan 8.370 nan 0.000 0.547 224 E N -0.450 119.698 120.200 -0.086 0.000 2.333 224 E HA -0.038 4.314 4.350 0.005 0.000 0.198 224 E C 1.909 178.514 176.600 0.009 0.000 1.007 224 E CA 0.489 56.853 56.400 -0.061 0.000 0.845 224 E CB -0.048 29.603 29.700 -0.082 0.000 0.766 224 E HN 0.347 nan 8.360 nan 0.000 0.507 225 V N 1.062 120.987 119.914 0.019 0.000 2.283 225 V HA -0.194 3.929 4.120 0.005 0.000 0.243 225 V C 2.566 178.705 176.094 0.074 0.000 1.039 225 V CA 1.804 64.127 62.300 0.039 0.000 1.016 225 V CB -0.553 31.291 31.823 0.034 0.000 0.650 225 V HN 0.230 nan 8.190 nan 0.000 0.449 226 V N -4.748 115.232 119.914 0.110 0.000 3.052 226 V HA 0.064 4.187 4.120 0.005 0.000 0.254 226 V C 0.771 177.010 176.094 0.242 0.000 1.100 226 V CA 0.451 62.846 62.300 0.158 0.000 1.112 226 V CB -0.030 31.923 31.823 0.216 0.000 0.738 226 V HN 0.593 nan 8.190 nan 0.000 0.469 227 W N 2.218 123.518 121.300 -0.000 0.000 2.330 227 W HA 0.585 5.247 4.660 0.004 0.000 0.286 227 W C -3.388 173.110 176.519 -0.035 0.000 1.019 227 W CA -3.309 54.038 57.345 0.003 0.000 1.485 227 W CB 0.930 30.382 29.460 -0.013 0.000 1.457 227 W HN 0.097 nan 8.180 nan 0.000 0.359 228 P HA 0.212 nan 4.420 nan 0.000 0.263 228 P C 0.872 178.202 177.300 0.049 0.000 1.195 228 P CA 2.442 65.606 63.100 0.106 0.000 0.762 228 P CB 0.725 32.487 31.700 0.103 0.000 0.799 229 G N 2.124 110.860 108.800 -0.106 0.000 2.213 229 G HA2 -0.307 3.655 3.960 0.005 0.000 0.236 229 G HA3 -0.307 3.655 3.960 0.005 0.000 0.236 229 G C 1.043 175.698 174.900 -0.408 0.000 0.991 229 G CA 0.129 45.122 45.100 -0.179 0.000 0.629 229 G HN 0.491 nan 8.290 nan 0.000 0.517 230 V N 1.955 121.466 119.914 -0.671 0.000 2.332 230 V HA -0.151 3.972 4.120 0.005 0.000 0.248 230 V C 3.077 178.646 176.094 -0.876 0.000 1.055 230 V CA 4.020 65.708 62.300 -1.020 0.000 1.038 230 V CB -0.589 30.523 31.823 -1.184 0.000 0.651 230 V HN 1.144 nan 8.190 nan 0.000 0.450 231 T N -3.211 110.811 114.554 -0.887 0.000 3.051 231 T HA -0.062 4.290 4.350 0.005 0.000 0.269 231 T C 1.499 175.871 174.700 -0.547 0.000 1.127 231 T CA 1.412 62.810 62.100 -1.169 0.000 1.107 231 T CB -0.291 68.100 68.868 -0.795 0.000 0.898 231 T HN 0.470 nan 8.240 nan 0.000 0.517 232 S N 0.918 116.403 115.700 -0.359 0.000 2.572 232 S HA 0.412 4.885 4.470 0.005 0.000 0.228 232 S C 0.525 175.053 174.600 -0.119 0.000 0.963 232 S CA -0.419 57.675 58.200 -0.177 0.000 0.939 232 S CB -0.298 62.822 63.200 -0.133 0.000 0.804 232 S HN 0.533 nan 8.310 nan 0.000 0.480 233 M N 1.843 121.357 119.600 -0.143 0.000 2.242 233 M HA 0.203 4.686 4.480 0.005 0.000 0.344 233 M C -1.729 174.585 176.300 0.022 0.000 1.140 233 M CA -2.035 53.230 55.300 -0.059 0.000 1.160 233 M CB -0.014 32.527 32.600 -0.099 0.000 1.491 233 M HN -0.159 nan 8.290 nan 0.000 0.459 234 P HA -0.185 nan 4.420 nan 0.000 0.216 234 P C 0.222 177.550 177.300 0.047 0.000 1.157 234 P CA 1.499 64.618 63.100 0.030 0.000 0.880 234 P CB 0.145 31.859 31.700 0.024 0.000 0.791 235 D N -3.274 117.175 120.400 0.081 0.000 2.368 235 D HA 0.033 4.676 4.640 0.005 0.000 0.218 235 D C 0.173 176.561 176.300 0.146 0.000 1.112 235 D CA -0.238 53.820 54.000 0.096 0.000 0.834 235 D CB -0.424 40.439 40.800 0.105 0.000 0.953 235 D HN 0.223 nan 8.370 nan 0.000 0.505 236 Y N 2.169 122.476 120.300 0.013 0.000 2.425 236 Y HA 0.157 4.710 4.550 0.005 0.000 0.331 236 Y C -0.051 175.615 175.900 -0.390 0.000 1.157 236 Y CA 0.008 58.068 58.100 -0.067 0.000 1.372 236 Y CB 0.538 38.941 38.460 -0.095 0.000 1.253 236 Y HN -0.377 nan 8.280 nan 0.000 0.536 237 K N 7.507 126.797 120.400 -1.851 0.000 2.426 237 K HA 0.269 4.592 4.320 0.005 0.000 0.254 237 K C -2.387 173.363 176.600 -1.418 0.000 0.936 237 K CA -2.009 53.510 56.287 -1.280 0.000 0.801 237 K CB 1.693 33.615 32.500 -0.963 0.000 1.139 237 K HN 0.379 nan 8.250 nan 0.000 0.424 238 P HA -0.142 nan 4.420 nan 0.000 0.221 238 P C 0.899 178.046 177.300 -0.255 0.000 1.145 238 P CA 1.120 64.072 63.100 -0.247 0.000 0.795 238 P CB 0.291 31.950 31.700 -0.068 0.000 0.775 239 S N -2.571 112.950 115.700 -0.299 0.000 2.603 239 S HA 0.025 4.498 4.470 0.005 0.000 0.220 239 S C 0.577 175.151 174.600 -0.042 0.000 0.967 239 S CA -0.242 57.869 58.200 -0.149 0.000 0.920 239 S CB -1.083 62.058 63.200 -0.098 0.000 0.773 239 S HN -0.149 nan 8.310 nan 0.000 0.529 240 F N 3.510 123.379 119.950 -0.135 0.000 2.602 240 F HA 0.356 4.886 4.527 0.005 0.000 0.367 240 F C -2.058 173.564 175.800 -0.297 0.000 1.126 240 F CA -2.609 55.338 58.000 -0.088 0.000 1.321 240 F CB -0.614 38.379 39.000 -0.011 0.000 1.094 240 F HN 0.045 nan 8.300 nan 0.000 0.594 241 P HA 0.053 nan 4.420 nan 0.000 0.272 241 P C -0.780 176.070 177.300 -0.750 0.000 1.223 241 P CA -0.207 62.417 63.100 -0.794 0.000 0.784 241 P CB 0.509 31.281 31.700 -1.546 0.000 0.923 242 K N 2.644 122.689 120.400 -0.592 0.000 2.299 242 K HA 0.256 4.579 4.320 0.005 0.000 0.268 242 K C -0.547 175.876 176.600 -0.295 0.000 1.075 242 K CA -0.031 56.063 56.287 -0.322 0.000 0.936 242 K CB 0.636 33.031 32.500 -0.176 0.000 1.228 242 K HN 0.534 nan 8.250 nan 0.000 0.454 243 W N 0.882 122.163 121.300 -0.031 0.000 2.512 243 W HA 0.445 5.108 4.660 0.005 0.000 0.335 243 W C 0.391 176.930 176.519 0.034 0.000 1.088 243 W CA -0.998 56.351 57.345 0.008 0.000 1.236 243 W CB 1.506 30.987 29.460 0.035 0.000 1.307 243 W HN 0.426 nan 8.180 nan 0.000 0.567 244 A N 2.887 125.879 122.820 0.286 0.000 2.322 244 A HA 0.457 4.780 4.320 0.005 0.000 0.269 244 A C 0.189 177.897 177.584 0.207 0.000 1.094 244 A CA -0.584 51.569 52.037 0.193 0.000 0.807 244 A CB 0.453 19.537 19.000 0.139 0.000 1.047 244 A HN 0.687 nan 8.150 nan 0.000 0.487 245 R N 1.107 121.718 120.500 0.186 0.000 2.543 245 R HA 0.190 4.532 4.340 0.005 0.000 0.277 245 R C -0.263 176.134 176.300 0.161 0.000 1.074 245 R CA 0.068 56.286 56.100 0.197 0.000 1.076 245 R CB 0.334 30.752 30.300 0.197 0.000 0.993 245 R HN 0.846 nan 8.270 nan 0.000 0.459 246 Q N 1.801 121.702 119.800 0.167 0.000 2.227 246 Q HA 0.142 4.485 4.340 0.005 0.000 0.245 246 Q C -0.861 175.246 176.000 0.179 0.000 0.926 246 Q CA -0.798 55.084 55.803 0.132 0.000 0.895 246 Q CB 1.360 30.148 28.738 0.084 0.000 1.230 246 Q HN 0.579 nan 8.270 nan 0.000 0.450 247 D N 0.966 121.447 120.400 0.135 0.000 2.345 247 D HA 0.006 4.649 4.640 0.005 0.000 0.247 247 D C 0.513 176.960 176.300 0.246 0.000 1.108 247 D CA 0.082 54.178 54.000 0.161 0.000 0.894 247 D CB 0.558 41.410 40.800 0.086 0.000 1.203 247 D HN 0.406 nan 8.370 nan 0.000 0.430 248 F N 0.977 120.895 119.950 -0.053 0.000 2.408 248 F HA -0.162 4.369 4.527 0.005 0.000 0.300 248 F C 2.591 178.331 175.800 -0.100 0.000 1.090 248 F CA 0.528 58.470 58.000 -0.096 0.000 1.427 248 F CB -0.882 38.044 39.000 -0.123 0.000 1.070 248 F HN 0.279 nan 8.300 nan 0.000 0.549 249 S N -0.406 115.355 115.700 0.101 0.000 2.419 249 S HA -0.235 4.238 4.470 0.005 0.000 0.233 249 S C 2.040 176.627 174.600 -0.021 0.000 1.016 249 S CA 1.241 59.455 58.200 0.023 0.000 0.974 249 S CB -0.504 62.710 63.200 0.023 0.000 0.786 249 S HN 0.502 nan 8.310 nan 0.000 0.492 250 K N 0.840 121.229 120.400 -0.019 0.000 2.186 250 K HA 0.112 4.435 4.320 0.005 0.000 0.202 250 K C 1.788 178.320 176.600 -0.113 0.000 1.052 250 K CA 0.851 57.108 56.287 -0.051 0.000 0.965 250 K CB -0.050 32.434 32.500 -0.026 0.000 0.746 250 K HN 0.318 nan 8.250 nan 0.000 0.457 251 V N 1.075 120.889 119.914 -0.167 0.000 2.379 251 V HA -0.113 4.010 4.120 0.005 0.000 0.245 251 V C 1.481 177.372 176.094 -0.337 0.000 1.044 251 V CA 1.424 63.543 62.300 -0.302 0.000 1.036 251 V CB 0.509 32.032 31.823 -0.501 0.000 0.664 251 V HN 0.351 nan 8.190 nan 0.000 0.453 252 V N -2.052 117.674 119.914 -0.313 0.000 2.727 252 V HA 0.448 4.571 4.120 0.005 0.000 0.336 252 V C -2.591 173.383 176.094 -0.200 0.000 1.228 252 V CA -1.903 60.214 62.300 -0.303 0.000 1.270 252 V CB 0.034 31.603 31.823 -0.424 0.000 1.486 252 V HN 0.302 nan 8.190 nan 0.000 0.638 253 P HA 0.332 nan 4.420 nan 0.000 0.271 253 P C -2.505 174.738 177.300 -0.095 0.000 1.216 253 P CA -0.944 62.099 63.100 -0.096 0.000 0.776 253 P CB 0.751 32.406 31.700 -0.076 0.000 0.881 254 P HA 0.238 nan 4.420 nan 0.000 0.223 254 P C -0.435 176.846 177.300 -0.031 0.000 1.878 254 P CA -0.645 62.429 63.100 -0.044 0.000 1.038 254 P CB 0.173 31.857 31.700 -0.027 0.000 1.774 255 L N 2.465 123.651 121.223 -0.062 0.000 2.456 255 L HA 0.155 4.498 4.340 0.005 0.000 0.272 255 L C 0.517 177.384 176.870 -0.005 0.000 1.189 255 L CA 0.318 55.132 54.840 -0.044 0.000 0.846 255 L CB 0.052 42.016 42.059 -0.158 0.000 1.111 255 L HN 0.142 nan 8.230 nan 0.000 0.475 256 D N 1.564 121.998 120.400 0.057 0.000 2.398 256 D HA 0.049 4.692 4.640 0.005 0.000 0.247 256 D C 0.762 177.092 176.300 0.050 0.000 1.227 256 D CA -0.230 53.809 54.000 0.066 0.000 0.980 256 D CB 0.414 41.280 40.800 0.109 0.000 1.106 256 D HN 0.591 nan 8.370 nan 0.000 0.493 257 E N -0.491 119.739 120.200 0.051 0.000 2.153 257 E HA -0.202 4.151 4.350 0.005 0.000 0.194 257 E C 1.039 177.677 176.600 0.063 0.000 0.988 257 E CA 1.426 57.851 56.400 0.041 0.000 0.811 257 E CB -0.246 29.475 29.700 0.036 0.000 0.746 257 E HN 0.465 nan 8.360 nan 0.000 0.466 258 D N -0.823 119.653 120.400 0.128 0.000 2.097 258 D HA -0.090 4.552 4.640 0.005 0.000 0.197 258 D C 1.835 178.142 176.300 0.012 0.000 0.984 258 D CA 1.482 55.617 54.000 0.226 0.000 0.826 258 D CB -0.604 40.412 40.800 0.359 0.000 0.973 258 D HN 0.380 nan 8.370 nan 0.000 0.460 259 G N 0.747 109.457 108.800 -0.150 0.000 2.418 259 G HA2 -0.257 3.706 3.960 0.005 0.000 0.217 259 G HA3 -0.257 3.706 3.960 0.005 0.000 0.217 259 G C 1.752 176.439 174.900 -0.355 0.000 1.158 259 G CA 0.293 44.954 45.100 -0.733 0.000 0.771 259 G HN 0.213 nan 8.290 nan 0.000 0.545 260 R N 0.231 120.635 120.500 -0.161 0.000 2.092 260 R HA -0.021 4.321 4.340 0.005 0.000 0.231 260 R C 2.912 179.171 176.300 -0.069 0.000 1.119 260 R CA 1.262 57.336 56.100 -0.043 0.000 0.970 260 R CB -0.387 29.927 30.300 0.024 0.000 0.864 260 R HN 0.419 nan 8.270 nan 0.000 0.440 261 S N 1.053 116.704 115.700 -0.081 0.000 2.356 261 S HA -0.138 4.335 4.470 0.005 0.000 0.223 261 S C 1.922 176.442 174.600 -0.134 0.000 1.032 261 S CA 1.101 59.271 58.200 -0.051 0.000 1.005 261 S CB -0.157 63.118 63.200 0.126 0.000 0.867 261 S HN 0.236 nan 8.310 nan 0.000 0.449 262 L N 1.381 122.377 121.223 -0.378 0.000 2.017 262 L HA 0.085 4.428 4.340 0.005 0.000 0.208 262 L C 2.221 178.968 176.870 -0.204 0.000 1.073 262 L CA 1.810 56.327 54.840 -0.538 0.000 0.745 262 L CB -1.034 40.495 42.059 -0.884 0.000 0.894 262 L HN 0.460 nan 8.230 nan 0.000 0.432 263 L N -0.941 120.230 121.223 -0.086 0.000 2.042 263 L HA -0.215 4.127 4.340 0.005 0.000 0.210 263 L C 2.703 179.603 176.870 0.051 0.000 1.076 263 L CA 2.176 57.034 54.840 0.029 0.000 0.749 263 L CB -1.036 40.980 42.059 -0.072 0.000 0.893 263 L HN 0.487 nan 8.230 nan 0.000 0.432 264 S N -1.174 114.502 115.700 -0.040 0.000 2.356 264 S HA -0.252 4.221 4.470 0.005 0.000 0.223 264 S C 1.927 176.206 174.600 -0.536 0.000 1.032 264 S CA 1.592 59.577 58.200 -0.358 0.000 1.005 264 S CB -0.273 62.485 63.200 -0.736 0.000 0.867 264 S HN 0.691 nan 8.310 nan 0.000 0.449 265 Q N -0.237 119.282 119.800 -0.467 0.000 2.226 265 Q HA -0.026 4.317 4.340 0.005 0.000 0.204 265 Q C 2.096 177.948 176.000 -0.248 0.000 0.975 265 Q CA 1.261 56.763 55.803 -0.502 0.000 0.866 265 Q CB -0.224 28.442 28.738 -0.120 0.000 0.915 265 Q HN 0.620 nan 8.270 nan 0.000 0.440 266 M N -0.248 119.267 119.600 -0.142 0.000 2.506 266 M HA -0.002 4.481 4.480 0.005 0.000 0.260 266 M C 1.155 177.418 176.300 -0.063 0.000 1.104 266 M CA 0.840 56.118 55.300 -0.036 0.000 1.112 266 M CB 0.405 33.002 32.600 -0.005 0.000 1.401 266 M HN 0.111 nan 8.290 nan 0.000 0.473 267 L N -0.851 120.271 121.223 -0.167 0.000 2.965 267 L HA 0.198 4.540 4.340 0.005 0.000 0.254 267 L C -0.020 176.868 176.870 0.030 0.000 1.220 267 L CA -0.489 54.199 54.840 -0.252 0.000 1.023 267 L CB -0.379 41.449 42.059 -0.384 0.000 1.355 267 L HN 0.136 nan 8.230 nan 0.000 0.545 268 H N -0.630 118.483 119.070 0.071 0.000 2.928 268 H HA -0.037 4.522 4.556 0.005 0.000 0.338 268 H C 0.583 175.943 175.328 0.053 0.000 1.047 268 H CA 0.495 56.568 56.048 0.042 0.000 1.435 268 H CB 0.759 30.538 29.762 0.028 0.000 1.428 268 H HN 0.027 nan 8.280 nan 0.000 0.590 269 Y N 0.573 120.956 120.300 0.137 0.000 2.145 269 Y HA -0.178 4.375 4.550 0.004 0.000 0.286 269 Y C 1.389 176.699 175.900 -0.983 0.000 1.145 269 Y CA 1.456 59.395 58.100 -0.268 0.000 1.148 269 Y CB -0.037 38.373 38.460 -0.082 0.000 0.981 269 Y HN 0.571 nan 8.280 nan 0.000 0.507 270 D N 0.870 120.908 120.400 -0.603 0.000 2.346 270 D HA 0.015 4.657 4.640 0.005 0.000 0.260 270 D C -1.967 174.132 176.300 -0.336 0.000 1.252 270 D CA -1.839 51.692 54.000 -0.780 0.000 0.895 270 D CB 1.174 41.803 40.800 -0.284 0.000 1.097 270 D HN 0.059 nan 8.370 nan 0.000 0.489 271 P HA -0.115 nan 4.420 nan 0.000 0.219 271 P C 0.976 178.291 177.300 0.025 0.000 1.146 271 P CA 0.803 63.878 63.100 -0.041 0.000 0.808 271 P CB 0.237 31.962 31.700 0.042 0.000 0.779 272 N N 0.174 118.888 118.700 0.024 0.000 2.331 272 N HA -0.140 4.603 4.740 0.005 0.000 0.180 272 N C 1.532 177.067 175.510 0.040 0.000 1.019 272 N CA 0.979 54.057 53.050 0.047 0.000 0.881 272 N CB -0.336 38.188 38.487 0.061 0.000 0.972 272 N HN 0.082 nan 8.380 nan 0.000 0.435 273 K N -0.213 120.198 120.400 0.019 0.000 2.354 273 K HA 0.083 4.406 4.320 0.005 0.000 0.194 273 K C 0.412 177.088 176.600 0.126 0.000 1.038 273 K CA -0.419 55.882 56.287 0.023 0.000 1.052 273 K CB 0.210 32.663 32.500 -0.079 0.000 0.861 273 K HN -0.009 nan 8.250 nan 0.000 0.535 274 R N 1.886 122.473 120.500 0.146 0.000 2.623 274 R HA 0.067 4.410 4.340 0.005 0.000 0.271 274 R C -0.006 176.400 176.300 0.177 0.000 1.043 274 R CA -0.138 56.091 56.100 0.215 0.000 1.083 274 R CB 0.356 30.764 30.300 0.180 0.000 0.974 274 R HN 0.284 nan 8.270 nan 0.000 0.436 275 I N 3.091 123.763 120.570 0.171 0.000 2.752 275 I HA -0.086 4.087 4.170 0.005 0.000 0.287 275 I C 0.300 176.503 176.117 0.143 0.000 1.188 275 I CA 0.515 61.904 61.300 0.149 0.000 1.427 275 I CB 0.752 38.832 38.000 0.134 0.000 1.365 275 I HN 0.820 nan 8.210 nan 0.000 0.585 276 S N 5.694 121.476 115.700 0.136 0.000 2.632 276 S HA 0.429 4.902 4.470 0.005 0.000 0.267 276 S C 1.000 175.690 174.600 0.150 0.000 1.276 276 S CA -0.232 58.053 58.200 0.142 0.000 0.998 276 S CB 1.634 64.904 63.200 0.118 0.000 0.953 276 S HN 0.795 nan 8.310 nan 0.000 0.547 277 A N 1.225 124.146 122.820 0.168 0.000 1.902 277 A HA -0.086 4.237 4.320 0.005 0.000 0.217 277 A C 2.100 179.725 177.584 0.069 0.000 1.181 277 A CA 1.965 54.066 52.037 0.106 0.000 0.623 277 A CB -1.024 18.012 19.000 0.058 0.000 0.818 277 A HN 0.937 nan 8.150 nan 0.000 0.443 278 K N 0.199 120.642 120.400 0.072 0.000 2.026 278 K HA -0.019 4.304 4.320 0.005 0.000 0.208 278 K C 1.987 178.643 176.600 0.093 0.000 1.048 278 K CA 1.781 58.102 56.287 0.057 0.000 0.929 278 K CB -0.532 31.997 32.500 0.050 0.000 0.713 278 K HN 0.292 nan 8.250 nan 0.000 0.439 279 A N 0.588 123.476 122.820 0.114 0.000 1.933 279 A HA -0.011 4.312 4.320 0.005 0.000 0.218 279 A C 2.378 180.084 177.584 0.203 0.000 1.175 279 A CA 1.834 53.955 52.037 0.141 0.000 0.628 279 A CB -1.038 18.041 19.000 0.132 0.000 0.814 279 A HN 0.477 nan 8.150 nan 0.000 0.444 280 A N -0.180 122.766 122.820 0.210 0.000 1.933 280 A HA -0.054 4.269 4.320 0.005 0.000 0.218 280 A C 2.089 179.935 177.584 0.436 0.000 1.175 280 A CA 1.443 53.661 52.037 0.301 0.000 0.628 280 A CB -0.602 18.540 19.000 0.236 0.000 0.814 280 A HN 0.480 nan 8.150 nan 0.000 0.444 281 L N -1.047 120.326 121.223 0.250 0.000 2.191 281 L HA -0.175 4.168 4.340 0.005 0.000 0.212 281 L C 2.704 179.811 176.870 0.395 0.000 1.103 281 L CA 0.919 55.886 54.840 0.212 0.000 0.769 281 L CB -0.294 41.772 42.059 0.011 0.000 0.908 281 L HN 0.447 nan 8.230 nan 0.000 0.438 282 A N -2.379 120.634 122.820 0.323 0.000 2.251 282 A HA -0.043 4.279 4.320 0.005 0.000 0.209 282 A C 0.976 178.734 177.584 0.290 0.000 1.187 282 A CA -0.145 52.052 52.037 0.266 0.000 0.823 282 A CB -0.533 18.567 19.000 0.167 0.000 0.846 282 A HN 0.306 nan 8.150 nan 0.000 0.486 283 H N 0.704 119.958 119.070 0.307 0.000 2.897 283 H HA 0.066 4.625 4.556 0.005 0.000 0.347 283 H C -1.745 173.682 175.328 0.165 0.000 1.068 283 H CA -0.946 55.228 56.048 0.211 0.000 1.426 283 H CB 1.054 30.929 29.762 0.189 0.000 1.410 283 H HN -0.002 nan 8.280 nan 0.000 0.597 284 P HA -0.175 nan 4.420 nan 0.000 0.220 284 P C 1.360 178.750 177.300 0.149 0.000 1.144 284 P CA 0.872 63.972 63.100 0.001 0.000 0.800 284 P CB -0.202 31.427 31.700 -0.119 0.000 0.772 285 F N -0.583 119.458 119.950 0.152 0.000 2.250 285 F HA -0.153 4.376 4.527 0.004 0.000 0.301 285 F C 1.330 176.902 175.800 -0.379 0.000 1.077 285 F CA 1.348 59.234 58.000 -0.190 0.000 1.348 285 F CB -0.592 38.112 39.000 -0.492 0.000 1.040 285 F HN -0.164 nan 8.300 nan 0.000 0.509 286 F N -0.125 119.868 119.950 0.071 0.000 2.732 286 F HA 0.137 4.666 4.527 0.004 0.000 0.303 286 F C 2.158 177.825 175.800 -0.222 0.000 1.110 286 F CA 0.187 58.071 58.000 -0.193 0.000 1.355 286 F CB -1.153 37.767 39.000 -0.134 0.000 1.081 286 F HN 0.025 nan 8.300 nan 0.000 0.565 287 Q N 1.405 121.192 119.800 -0.021 0.000 2.112 287 Q HA -0.235 4.107 4.340 0.005 0.000 0.206 287 Q C 0.973 176.920 176.000 -0.087 0.000 0.987 287 Q CA 2.248 58.029 55.803 -0.036 0.000 0.858 287 Q CB -0.094 28.628 28.738 -0.027 0.000 0.905 287 Q HN 0.420 nan 8.270 nan 0.000 0.420 288 D N -0.610 119.709 120.400 -0.136 0.000 2.615 288 D HA 0.051 4.694 4.640 0.005 0.000 0.236 288 D C -0.199 175.992 176.300 -0.181 0.000 1.233 288 D CA -0.326 53.590 54.000 -0.139 0.000 0.829 288 D CB -0.076 40.650 40.800 -0.123 0.000 1.024 288 D HN 0.110 nan 8.370 nan 0.000 0.490 289 V N 1.310 121.087 119.914 -0.228 0.000 2.740 289 V HA 0.413 4.536 4.120 0.005 0.000 0.303 289 V C 0.374 176.343 176.094 -0.209 0.000 1.054 289 V CA 0.681 62.819 62.300 -0.269 0.000 1.106 289 V CB 0.929 32.470 31.823 -0.471 0.000 0.957 289 V HN 0.615 nan 8.190 nan 0.000 0.486 290 T N 3.140 117.603 114.554 -0.151 0.000 2.742 290 T HA 0.502 4.854 4.350 0.005 0.000 0.282 290 T C -0.592 174.072 174.700 -0.059 0.000 1.025 290 T CA -0.860 61.184 62.100 -0.093 0.000 1.020 290 T CB 1.650 70.473 68.868 -0.076 0.000 1.317 290 T HN 0.654 nan 8.240 nan 0.000 0.538 291 K N 1.841 122.221 120.400 -0.033 0.000 2.679 291 K HA 0.429 4.751 4.320 0.005 0.000 0.188 291 K C -2.603 173.984 176.600 -0.023 0.000 1.055 291 K CA -1.639 54.641 56.287 -0.011 0.000 1.006 291 K CB 0.346 32.858 32.500 0.020 0.000 1.317 291 K HN 0.425 nan 8.250 nan 0.000 0.584 292 P HA 0.057 nan 4.420 nan 0.000 0.272 292 P C -0.761 176.519 177.300 -0.032 0.000 1.240 292 P CA -0.625 62.450 63.100 -0.041 0.000 0.791 292 P CB 0.833 32.497 31.700 -0.060 0.000 0.978 293 V N 3.161 123.071 119.914 -0.006 0.000 2.427 293 V HA 0.332 4.454 4.120 0.005 0.000 0.286 293 V C -1.754 174.361 176.094 0.036 0.000 1.034 293 V CA -1.362 60.946 62.300 0.012 0.000 0.893 293 V CB 1.045 32.883 31.823 0.024 0.000 0.982 293 V HN 0.675 nan 8.190 nan 0.000 0.452 294 P HA 0.208 nan 4.420 nan 0.000 0.278 294 P C -0.860 176.534 177.300 0.158 0.000 1.258 294 P CA -0.454 62.708 63.100 0.104 0.000 0.811 294 P CB 0.739 32.402 31.700 -0.061 0.000 1.063 295 H N 2.171 121.351 119.070 0.183 0.000 2.690 295 H HA 0.342 4.900 4.556 0.004 0.000 0.289 295 H C -0.852 174.592 175.328 0.192 0.000 1.089 295 H CA -0.404 55.729 56.048 0.141 0.000 1.299 295 H CB 0.116 29.945 29.762 0.111 0.000 1.405 295 H HN 0.280 nan 8.280 nan 0.000 0.463 296 L N 5.321 126.384 121.223 -0.267 0.000 2.313 296 L HA 0.334 4.676 4.340 0.005 0.000 0.283 296 L C 0.300 177.011 176.870 -0.265 0.000 1.013 296 L CA -0.895 53.858 54.840 -0.145 0.000 0.816 296 L CB 1.626 43.623 42.059 -0.103 0.000 1.236 296 L HN 0.337 nan 8.230 nan 0.000 0.419 297 R N 4.403 124.836 120.500 -0.112 0.000 2.278 297 R HA 0.531 4.874 4.340 0.005 0.000 0.322 297 R C -0.712 175.580 176.300 -0.012 0.000 1.058 297 R CA -0.373 55.686 56.100 -0.069 0.000 0.991 297 R CB 0.143 30.454 30.300 0.017 0.000 1.140 297 R HN 0.569 nan 8.270 nan 0.000 0.518 298 L N 0.000 121.204 121.223 -0.032 0.000 2.949 298 L HA 0.000 4.343 4.340 0.005 0.000 0.249 298 L CA 0.000 54.843 54.840 0.005 0.000 0.813 298 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502