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 2vu3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLXXX XXXXXXTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGXXX DATA SEQUENCE XFGVPVRTYT 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.416 32.600 -0.307 0.000 1.302 2 E N 0.053 120.239 120.200 -0.023 0.000 2.396 2 E HA -0.128 4.221 4.350 -0.002 0.000 0.200 2 E C 0.329 176.882 176.600 -0.079 0.000 1.023 2 E CA 1.702 58.079 56.400 -0.039 0.000 0.857 2 E CB -0.844 28.833 29.700 -0.040 0.000 0.775 2 E HN 0.732 nan 8.360 nan 0.000 0.525 3 N N -0.341 118.277 118.700 -0.137 0.000 2.521 3 N HA 0.093 4.832 4.740 -0.002 0.000 0.188 3 N C -0.827 174.311 175.510 -0.619 0.000 1.146 3 N CA 0.285 53.110 53.050 -0.376 0.000 0.893 3 N CB -0.038 38.147 38.487 -0.503 0.000 0.975 3 N HN 0.059 nan 8.380 nan 0.000 0.451 4 F N 0.232 120.121 119.950 -0.102 0.000 2.540 4 F HA 0.335 4.861 4.527 -0.002 0.000 0.317 4 F C 0.027 175.771 175.800 -0.093 0.000 1.104 4 F CA -1.113 56.829 58.000 -0.096 0.000 0.913 4 F CB 1.690 40.621 39.000 -0.115 0.000 1.170 4 F HN -0.184 nan 8.300 nan 0.000 0.450 5 Q N 4.391 124.250 119.800 0.098 0.000 2.347 5 Q HA 0.333 4.672 4.340 -0.002 0.000 0.262 5 Q C -0.958 175.062 176.000 0.034 0.000 0.980 5 Q CA -0.802 55.020 55.803 0.032 0.000 0.867 5 Q CB 1.107 29.846 28.738 0.001 0.000 1.242 5 Q HN 0.612 nan 8.270 nan 0.000 0.453 6 K N 2.446 122.840 120.400 -0.010 0.000 2.401 6 K HA 0.056 4.374 4.320 -0.002 0.000 0.278 6 K C 0.399 177.009 176.600 0.017 0.000 1.018 6 K CA -0.235 56.040 56.287 -0.019 0.000 0.981 6 K CB 1.250 33.678 32.500 -0.120 0.000 0.933 6 K HN 0.475 nan 8.250 nan 0.000 0.477 7 V N 1.851 121.792 119.914 0.044 0.000 2.788 7 V HA -0.039 4.080 4.120 -0.002 0.000 0.241 7 V C 0.194 176.329 176.094 0.068 0.000 1.083 7 V CA 0.901 63.221 62.300 0.034 0.000 1.103 7 V CB -0.248 31.572 31.823 -0.006 0.000 0.800 7 V HN 0.973 nan 8.190 nan 0.000 0.476 8 E N -0.671 119.604 120.200 0.126 0.000 2.389 8 E HA 0.287 4.635 4.350 -0.002 0.000 0.281 8 E C -1.150 175.598 176.600 0.247 0.000 1.072 8 E CA -0.854 55.639 56.400 0.156 0.000 0.845 8 E CB 1.496 31.258 29.700 0.103 0.000 1.239 8 E HN 0.058 nan 8.360 nan 0.000 0.434 9 K N 2.165 122.705 120.400 0.233 0.000 2.379 9 K HA 0.211 4.530 4.320 -0.002 0.000 0.284 9 K C 0.226 176.829 176.600 0.004 0.000 1.044 9 K CA -0.038 56.288 56.287 0.065 0.000 0.974 9 K CB 0.570 33.068 32.500 -0.004 0.000 0.962 9 K HN 0.581 nan 8.250 nan 0.000 0.474 10 I N 2.091 122.629 120.570 -0.053 0.000 2.628 10 I HA 0.112 4.281 4.170 -0.002 0.000 0.255 10 I C 1.081 177.170 176.117 -0.047 0.000 1.119 10 I CA 0.647 61.946 61.300 -0.002 0.000 1.448 10 I CB 0.478 38.498 38.000 0.034 0.000 1.133 10 I HN 0.850 nan 8.210 nan 0.000 0.438 11 G N 0.422 109.156 108.800 -0.110 0.000 2.349 11 G HA2 0.401 4.360 3.960 -0.002 0.000 0.294 11 G HA3 0.401 4.360 3.960 -0.002 0.000 0.294 11 G C -1.886 172.947 174.900 -0.112 0.000 1.380 11 G CA -0.657 44.390 45.100 -0.089 0.000 0.811 11 G HN 0.168 nan 8.290 nan 0.000 0.519 12 E N -0.818 119.355 120.200 -0.044 0.000 2.317 12 E HA 0.722 5.071 4.350 -0.002 0.000 0.270 12 E C 0.189 176.855 176.600 0.110 0.000 0.885 12 E CA -0.945 55.451 56.400 -0.007 0.000 0.760 12 E CB 2.448 32.148 29.700 -0.000 0.000 1.227 12 E HN 0.850 nan 8.360 nan 0.000 0.434 13 G N 0.028 108.842 108.800 0.025 0.000 2.990 13 G HA2 0.323 4.282 3.960 -0.002 0.000 0.208 13 G HA3 0.323 4.282 3.960 -0.002 0.000 0.208 13 G C 0.727 175.376 174.900 -0.418 0.000 1.334 13 G CA 0.028 45.069 45.100 -0.099 0.000 1.024 13 G HN 0.539 nan 8.290 nan 0.000 0.574 14 T N -2.191 111.955 114.554 -0.679 0.000 2.857 14 T HA -0.052 4.297 4.350 -0.002 0.000 0.266 14 T C 0.914 175.215 174.700 -0.665 0.000 1.048 14 T CA 1.294 62.928 62.100 -0.776 0.000 1.139 14 T CB -0.250 68.263 68.868 -0.592 0.000 0.874 14 T HN 0.357 nan 8.240 nan 0.000 0.455 15 Y N 1.254 121.394 120.300 -0.267 0.000 2.666 15 Y HA 0.605 5.154 4.550 -0.002 0.000 0.264 15 Y C 0.753 176.521 175.900 -0.221 0.000 1.054 15 Y CA -0.941 57.015 58.100 -0.239 0.000 1.121 15 Y CB 1.220 39.496 38.460 -0.307 0.000 1.190 15 Y HN 0.516 nan 8.280 nan 0.000 0.587 16 G N -0.265 108.493 108.800 -0.071 0.000 2.442 16 G HA2 0.483 4.442 3.960 -0.002 0.000 0.296 16 G HA3 0.483 4.442 3.960 -0.002 0.000 0.296 16 G C -1.957 172.906 174.900 -0.062 0.000 1.564 16 G CA -0.759 44.304 45.100 -0.063 0.000 0.828 16 G HN -0.068 nan 8.290 nan 0.000 0.571 17 V N -0.147 119.733 119.914 -0.057 0.000 2.513 17 V HA 0.760 4.879 4.120 -0.002 0.000 0.299 17 V C 0.123 176.090 176.094 -0.213 0.000 1.035 17 V CA -0.983 61.224 62.300 -0.155 0.000 0.889 17 V CB 1.504 33.227 31.823 -0.167 0.000 0.988 17 V HN 0.671 nan 8.190 nan 0.000 0.440 18 V N 4.343 124.072 119.914 -0.308 0.000 2.435 18 V HA 0.543 4.662 4.120 -0.002 0.000 0.290 18 V C -0.958 174.921 176.094 -0.358 0.000 1.030 18 V CA -0.528 61.663 62.300 -0.182 0.000 0.881 18 V CB 1.249 33.035 31.823 -0.063 0.000 0.983 18 V HN 0.783 nan 8.190 nan 0.000 0.445 19 Y N 2.067 122.426 120.300 0.098 0.000 2.524 19 Y HA 0.507 5.056 4.550 -0.002 0.000 0.344 19 Y C 0.247 176.216 175.900 0.116 0.000 1.012 19 Y CA -1.000 57.156 58.100 0.093 0.000 1.068 19 Y CB 1.731 40.236 38.460 0.075 0.000 1.249 19 Y HN 0.469 nan 8.280 nan 0.000 0.468 20 K N 1.787 122.344 120.400 0.262 0.000 2.276 20 K HA 0.742 5.061 4.320 -0.002 0.000 0.283 20 K C -0.959 175.704 176.600 0.105 0.000 1.044 20 K CA -0.097 56.277 56.287 0.146 0.000 0.944 20 K CB 0.382 32.891 32.500 0.014 0.000 1.012 20 K HN 0.833 nan 8.250 nan 0.000 0.472 21 A N 3.965 126.823 122.820 0.062 0.000 2.566 21 A HA 0.551 4.870 4.320 -0.002 0.000 0.292 21 A C -1.450 176.183 177.584 0.082 0.000 1.112 21 A CA -0.894 51.192 52.037 0.082 0.000 0.707 21 A CB 1.484 20.551 19.000 0.111 0.000 1.302 21 A HN 0.807 nan 8.150 nan 0.000 0.409 22 R N 1.278 121.840 120.500 0.104 0.000 2.494 22 R HA 0.305 4.644 4.340 -0.002 0.000 0.305 22 R C -1.017 175.342 176.300 0.098 0.000 0.959 22 R CA -0.637 55.510 56.100 0.079 0.000 0.864 22 R CB 0.929 31.233 30.300 0.007 0.000 1.159 22 R HN 0.784 nan 8.270 nan 0.000 0.446 23 N N 3.703 122.435 118.700 0.053 0.000 2.405 23 N HA 0.001 4.740 4.740 -0.002 0.000 0.260 23 N C -0.011 175.363 175.510 -0.226 0.000 1.152 23 N CA 0.318 53.223 53.050 -0.243 0.000 0.948 23 N CB 1.074 39.473 38.487 -0.148 0.000 1.111 23 N HN 0.626 nan 8.380 nan 0.000 0.485 24 K N 2.442 122.670 120.400 -0.286 0.000 2.280 24 K HA -0.138 4.180 4.320 -0.002 0.000 0.202 24 K C 1.479 177.985 176.600 -0.156 0.000 1.047 24 K CA 1.183 57.364 56.287 -0.176 0.000 0.942 24 K CB 0.063 32.465 32.500 -0.163 0.000 0.739 24 K HN 0.526 nan 8.250 nan 0.000 0.457 25 L N -1.893 119.209 121.223 -0.202 0.000 2.357 25 L HA 0.117 4.456 4.340 -0.002 0.000 0.211 25 L C 2.004 178.811 176.870 -0.105 0.000 1.075 25 L CA 1.143 55.897 54.840 -0.144 0.000 0.830 25 L CB -0.871 41.095 42.059 -0.154 0.000 0.996 25 L HN -0.019 nan 8.230 nan 0.000 0.467 26 T N -4.158 110.331 114.554 -0.108 0.000 3.057 26 T HA 0.394 4.743 4.350 -0.002 0.000 0.254 26 T C 1.666 176.344 174.700 -0.038 0.000 1.094 26 T CA 0.489 62.554 62.100 -0.058 0.000 1.088 26 T CB -0.179 68.668 68.868 -0.035 0.000 0.934 26 T HN 0.792 nan 8.240 nan 0.000 0.497 27 G N 2.279 111.050 108.800 -0.049 0.000 2.184 27 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.264 27 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.264 27 G C -0.089 174.806 174.900 -0.008 0.000 0.975 27 G CA 0.314 45.396 45.100 -0.029 0.000 0.642 27 G HN 1.046 nan 8.290 nan 0.000 0.536 28 E N 0.150 120.354 120.200 0.007 0.000 2.373 28 E HA 0.474 4.823 4.350 -0.002 0.000 0.267 28 E C 0.463 177.091 176.600 0.047 0.000 1.032 28 E CA -0.301 56.124 56.400 0.041 0.000 0.889 28 E CB 1.944 31.686 29.700 0.070 0.000 0.984 28 E HN 1.025 nan 8.360 nan 0.000 0.425 29 V N 1.672 121.603 119.914 0.028 0.000 2.472 29 V HA 0.630 4.749 4.120 -0.002 0.000 0.290 29 V C -0.109 176.011 176.094 0.045 0.000 1.037 29 V CA -0.364 61.922 62.300 -0.023 0.000 0.908 29 V CB 1.012 32.726 31.823 -0.181 0.000 0.985 29 V HN 0.679 nan 8.190 nan 0.000 0.454 30 V N 2.324 122.284 119.914 0.077 0.000 3.130 30 V HA 1.025 5.143 4.120 -0.002 0.000 0.310 30 V C 0.021 176.265 176.094 0.250 0.000 1.158 30 V CA -0.500 61.915 62.300 0.192 0.000 1.029 30 V CB 1.404 33.329 31.823 0.170 0.000 1.057 30 V HN 1.747 nan 8.190 nan 0.000 0.436 31 A N 2.468 125.490 122.820 0.337 0.000 2.292 31 A HA 0.865 5.183 4.320 -0.002 0.000 0.319 31 A C -0.965 176.776 177.584 0.262 0.000 1.206 31 A CA -0.499 51.739 52.037 0.335 0.000 0.835 31 A CB 0.963 20.151 19.000 0.313 0.000 1.164 31 A HN 1.192 nan 8.150 nan 0.000 0.505 32 L N 2.181 123.535 121.223 0.217 0.000 2.325 32 L HA 0.490 4.829 4.340 -0.002 0.000 0.281 32 L C -0.007 177.021 176.870 0.264 0.000 1.004 32 L CA -0.149 54.782 54.840 0.151 0.000 0.823 32 L CB 1.529 43.619 42.059 0.051 0.000 1.236 32 L HN 0.717 nan 8.230 nan 0.000 0.415 33 K N 4.898 125.447 120.400 0.249 0.000 2.235 33 K HA 0.396 4.715 4.320 -0.002 0.000 0.266 33 K C -0.918 175.759 176.600 0.129 0.000 0.980 33 K CA -0.686 55.727 56.287 0.210 0.000 0.849 33 K CB 0.962 33.620 32.500 0.263 0.000 1.098 33 K HN 0.586 nan 8.250 nan 0.000 0.445 34 K N 6.178 126.628 120.400 0.084 0.000 2.307 34 K HA 0.326 4.645 4.320 -0.002 0.000 0.263 34 K C -1.156 175.364 176.600 -0.133 0.000 0.973 34 K CA -0.572 55.642 56.287 -0.123 0.000 0.846 34 K CB 0.782 33.292 32.500 0.017 0.000 1.100 34 K HN 0.554 nan 8.250 nan 0.000 0.438 35 I N 4.502 124.944 120.570 -0.213 0.000 2.378 35 I HA 0.367 4.536 4.170 -0.002 0.000 0.291 35 I C 0.037 176.067 176.117 -0.145 0.000 0.992 35 I CA -0.960 60.242 61.300 -0.164 0.000 1.154 35 I CB 1.770 39.650 38.000 -0.200 0.000 1.315 35 I HN 0.481 nan 8.210 nan 0.000 0.448 36 R N 6.062 126.511 120.500 -0.085 0.000 2.390 36 R HA 0.614 4.953 4.340 -0.002 0.000 0.291 36 R C -0.681 175.622 176.300 0.005 0.000 1.070 36 R CA -0.413 55.665 56.100 -0.037 0.000 1.014 36 R CB 0.972 31.265 30.300 -0.013 0.000 1.007 36 R HN 0.516 nan 8.270 nan 0.000 0.466 48 A N 1.765 124.388 122.820 -0.327 0.000 1.933 48 A HA 0.241 4.560 4.320 -0.002 0.000 0.218 48 A C 2.264 179.695 177.584 -0.255 0.000 1.175 48 A CA 1.979 53.741 52.037 -0.459 0.000 0.628 48 A CB -0.876 17.448 19.000 -1.126 0.000 0.814 48 A HN 1.031 nan 8.150 nan 0.000 0.444 49 I N -1.384 119.061 120.570 -0.208 0.000 2.439 49 I HA -0.108 4.061 4.170 -0.002 0.000 0.251 49 I C 2.037 178.116 176.117 -0.062 0.000 1.139 49 I CA 1.612 62.847 61.300 -0.110 0.000 1.438 49 I CB -0.301 37.658 38.000 -0.068 0.000 1.085 49 I HN 0.150 nan 8.210 nan 0.000 0.427 50 R N 0.447 120.907 120.500 -0.067 0.000 2.119 50 R HA 0.025 4.364 4.340 -0.002 0.000 0.222 50 R C 2.038 178.314 176.300 -0.040 0.000 1.088 50 R CA 0.983 57.057 56.100 -0.043 0.000 0.984 50 R CB -0.260 30.016 30.300 -0.039 0.000 0.884 50 R HN 0.374 nan 8.270 nan 0.000 0.447 51 E N 0.533 120.702 120.200 -0.052 0.000 2.208 51 E HA -0.086 4.263 4.350 -0.002 0.000 0.193 51 E C 1.814 178.402 176.600 -0.020 0.000 0.988 51 E CA 0.718 57.097 56.400 -0.035 0.000 0.828 51 E CB 0.085 29.765 29.700 -0.034 0.000 0.763 51 E HN 0.246 nan 8.360 nan 0.000 0.478 52 I N 0.747 121.305 120.570 -0.019 0.000 2.439 52 I HA -0.106 4.063 4.170 -0.002 0.000 0.251 52 I C 2.037 178.146 176.117 -0.014 0.000 1.139 52 I CA 0.839 62.139 61.300 0.000 0.000 1.438 52 I CB -1.139 36.869 38.000 0.013 0.000 1.085 52 I HN -0.082 nan 8.210 nan 0.000 0.427 53 S N 0.899 116.588 115.700 -0.019 0.000 2.428 53 S HA 0.022 4.491 4.470 -0.002 0.000 0.230 53 S C 2.076 176.663 174.600 -0.022 0.000 1.014 53 S CA 0.739 58.929 58.200 -0.017 0.000 0.957 53 S CB -0.124 63.069 63.200 -0.012 0.000 0.784 53 S HN 0.378 nan 8.310 nan 0.000 0.499 54 L N 0.903 122.109 121.223 -0.027 0.000 2.093 54 L HA 0.006 4.344 4.340 -0.002 0.000 0.208 54 L C 2.314 179.150 176.870 -0.057 0.000 1.085 54 L CA 0.861 55.679 54.840 -0.037 0.000 0.755 54 L CB -0.578 41.461 42.059 -0.034 0.000 0.904 54 L HN 0.310 nan 8.230 nan 0.000 0.435 55 L N 0.333 121.523 121.223 -0.056 0.000 2.083 55 L HA -0.224 4.115 4.340 -0.002 0.000 0.209 55 L C 2.553 179.387 176.870 -0.059 0.000 1.083 55 L CA 1.520 56.311 54.840 -0.083 0.000 0.752 55 L CB -0.181 41.854 42.059 -0.040 0.000 0.899 55 L HN 0.294 nan 8.230 nan 0.000 0.433 56 K N -0.301 120.078 120.400 -0.035 0.000 2.280 56 K HA -0.174 4.145 4.320 -0.002 0.000 0.202 56 K C 1.511 178.099 176.600 -0.020 0.000 1.047 56 K CA 1.170 57.442 56.287 -0.025 0.000 0.942 56 K CB 0.070 32.557 32.500 -0.022 0.000 0.739 56 K HN 0.478 nan 8.250 nan 0.000 0.457 57 E N 0.189 120.372 120.200 -0.029 0.000 2.472 57 E HA -0.022 4.327 4.350 -0.002 0.000 0.196 57 E C -0.282 176.305 176.600 -0.021 0.000 1.033 57 E CA -0.126 56.261 56.400 -0.021 0.000 0.886 57 E CB 0.350 30.036 29.700 -0.024 0.000 0.944 57 E HN 0.009 nan 8.360 nan 0.000 0.492 58 L N 2.805 124.004 121.223 -0.040 0.000 2.387 58 L HA 0.151 4.490 4.340 -0.002 0.000 0.267 58 L C -1.018 175.910 176.870 0.097 0.000 1.197 58 L CA 0.015 54.857 54.840 0.003 0.000 1.070 58 L CB -0.287 41.687 42.059 -0.141 0.000 1.349 58 L HN -0.141 nan 8.230 nan 0.000 0.422 59 N N 2.892 121.660 118.700 0.113 0.000 2.392 59 N HA 0.430 5.169 4.740 -0.002 0.000 0.283 59 N C -1.238 174.138 175.510 -0.223 0.000 1.003 59 N CA -0.489 52.552 53.050 -0.015 0.000 0.892 59 N CB 1.474 39.948 38.487 -0.022 0.000 1.193 59 N HN 0.572 nan 8.380 nan 0.000 0.487 60 H N 0.738 119.603 119.070 -0.341 0.000 3.094 60 H HA 0.266 4.821 4.556 -0.002 0.000 0.346 60 H C -2.090 173.099 175.328 -0.232 0.000 1.238 60 H CA -1.003 54.747 56.048 -0.496 0.000 1.209 60 H CB 2.009 31.313 29.762 -0.763 0.000 1.911 60 H HN 0.218 nan 8.280 nan 0.000 0.540 61 P HA -0.069 nan 4.420 nan 0.000 0.222 61 P C -0.323 176.970 177.300 -0.011 0.000 1.147 61 P CA 1.158 64.123 63.100 -0.225 0.000 0.790 61 P CB 0.216 31.727 31.700 -0.315 0.000 0.780 62 N N -0.674 118.191 118.700 0.275 0.000 2.328 62 N HA 0.274 5.013 4.740 -0.002 0.000 0.247 62 N C -0.204 175.401 175.510 0.158 0.000 1.165 62 N CA -0.115 53.052 53.050 0.195 0.000 0.873 62 N CB 0.330 38.922 38.487 0.175 0.000 1.125 62 N HN 0.129 nan 8.380 nan 0.000 0.513 63 I N 0.500 121.168 120.570 0.164 0.000 2.499 63 I HA 0.196 4.365 4.170 -0.002 0.000 0.288 63 I C -0.272 175.922 176.117 0.128 0.000 1.048 63 I CA -1.167 60.242 61.300 0.181 0.000 1.062 63 I CB 2.367 40.477 38.000 0.183 0.000 1.238 63 I HN -0.173 nan 8.210 nan 0.000 0.426 64 V N 7.032 127.022 119.914 0.126 0.000 2.557 64 V HA -0.051 4.068 4.120 -0.002 0.000 0.301 64 V C 0.569 176.774 176.094 0.185 0.000 1.026 64 V CA 0.285 62.642 62.300 0.096 0.000 1.137 64 V CB 0.653 32.469 31.823 -0.012 0.000 0.917 64 V HN 0.748 nan 8.190 nan 0.000 0.484 65 K N 6.222 126.722 120.400 0.167 0.000 2.378 65 K HA 0.164 4.483 4.320 -0.002 0.000 0.288 65 K C -0.412 176.336 176.600 0.248 0.000 1.057 65 K CA -0.621 55.763 56.287 0.161 0.000 0.971 65 K CB 0.474 33.029 32.500 0.091 0.000 0.975 65 K HN 0.651 nan 8.250 nan 0.000 0.475 66 L N 7.010 128.358 121.223 0.208 0.000 2.485 66 L HA 0.083 4.421 4.340 -0.002 0.000 0.279 66 L C 0.286 177.119 176.870 -0.063 0.000 1.124 66 L CA 0.494 55.333 54.840 -0.002 0.000 0.888 66 L CB 0.176 42.227 42.059 -0.014 0.000 1.217 66 L HN 0.850 nan 8.230 nan 0.000 0.464 67 L N 3.120 124.286 121.223 -0.094 0.000 2.162 67 L HA 0.217 4.556 4.340 -0.002 0.000 0.205 67 L C 0.154 177.000 176.870 -0.040 0.000 1.086 67 L CA 0.552 55.375 54.840 -0.029 0.000 0.778 67 L CB -0.121 41.948 42.059 0.018 0.000 0.928 67 L HN 0.596 nan 8.230 nan 0.000 0.446 68 D N -1.682 118.659 120.400 -0.098 0.000 2.663 68 D HA 0.290 4.929 4.640 -0.002 0.000 0.233 68 D C -1.545 174.694 176.300 -0.102 0.000 1.240 68 D CA -0.208 53.757 54.000 -0.057 0.000 0.774 68 D CB 3.520 44.332 40.800 0.020 0.000 1.443 68 D HN -0.335 nan 8.370 nan 0.000 0.441 69 V N 2.184 122.073 119.914 -0.041 0.000 2.409 69 V HA 0.553 4.672 4.120 -0.002 0.000 0.291 69 V C -0.875 175.252 176.094 0.055 0.000 1.020 69 V CA -0.422 61.868 62.300 -0.016 0.000 0.848 69 V CB 1.125 32.942 31.823 -0.011 0.000 0.990 69 V HN 0.440 nan 8.190 nan 0.000 0.430 70 I N 7.435 128.068 120.570 0.104 0.000 2.428 70 I HA 0.363 4.532 4.170 -0.002 0.000 0.279 70 I C -0.651 175.627 176.117 0.269 0.000 1.040 70 I CA -0.610 60.790 61.300 0.168 0.000 1.171 70 I CB 0.890 38.974 38.000 0.141 0.000 1.312 70 I HN 0.642 nan 8.210 nan 0.000 0.470 71 H N 6.022 125.155 119.070 0.104 0.000 2.782 71 H HA 0.426 4.981 4.556 -0.002 0.000 0.285 71 H C -0.584 174.807 175.328 0.104 0.000 1.093 71 H CA -0.481 55.626 56.048 0.099 0.000 1.410 71 H CB 0.595 30.391 29.762 0.057 0.000 1.439 71 H HN 0.626 nan 8.280 nan 0.000 0.469 72 T N 0.985 115.792 114.554 0.422 0.000 2.893 72 T HA 0.176 4.525 4.350 -0.002 0.000 0.291 72 T C 0.897 175.719 174.700 0.203 0.000 1.028 72 T CA -1.080 61.134 62.100 0.189 0.000 0.995 72 T CB 1.492 70.463 68.868 0.170 0.000 1.051 72 T HN 0.617 nan 8.240 nan 0.000 0.470 73 E N 0.616 120.855 120.200 0.066 0.000 2.504 73 E HA -0.186 4.163 4.350 -0.002 0.000 0.206 73 E C 0.176 176.866 176.600 0.151 0.000 1.109 73 E CA 0.616 57.038 56.400 0.037 0.000 0.906 73 E CB -0.013 29.686 29.700 -0.001 0.000 0.843 73 E HN 0.512 nan 8.360 nan 0.000 0.584 74 N N -0.587 118.234 118.700 0.203 0.000 1.903 74 N HA 0.054 4.793 4.740 -0.002 0.000 0.220 74 N C -1.154 174.421 175.510 0.110 0.000 1.427 74 N CA -0.060 53.089 53.050 0.165 0.000 0.697 74 N CB 0.599 39.149 38.487 0.105 0.000 1.097 74 N HN -0.076 nan 8.380 nan 0.000 0.564 75 K N 0.861 121.334 120.400 0.123 0.000 2.259 75 K HA 0.506 4.825 4.320 -0.002 0.000 0.249 75 K C -0.950 175.640 176.600 -0.017 0.000 0.942 75 K CA -0.497 55.776 56.287 -0.023 0.000 0.816 75 K CB 2.579 35.022 32.500 -0.095 0.000 1.155 75 K HN -0.115 nan 8.250 nan 0.000 0.428 76 L N 3.966 125.086 121.223 -0.172 0.000 2.325 76 L HA 0.428 4.767 4.340 -0.002 0.000 0.281 76 L C -1.534 175.197 176.870 -0.231 0.000 1.004 76 L CA -0.788 53.989 54.840 -0.105 0.000 0.823 76 L CB 0.787 42.812 42.059 -0.056 0.000 1.236 76 L HN 0.654 nan 8.230 nan 0.000 0.415 77 Y N 4.777 125.085 120.300 0.013 0.000 2.331 77 Y HA 0.439 4.988 4.550 -0.002 0.000 0.338 77 Y C -0.015 175.833 175.900 -0.088 0.000 0.992 77 Y CA -0.621 57.460 58.100 -0.031 0.000 1.121 77 Y CB 1.595 40.013 38.460 -0.071 0.000 1.184 77 Y HN 0.337 nan 8.280 nan 0.000 0.469 78 L N 4.604 125.839 121.223 0.020 0.000 2.295 78 L HA 0.582 4.920 4.340 -0.002 0.000 0.285 78 L C -0.766 175.893 176.870 -0.351 0.000 1.035 78 L CA -1.110 53.599 54.840 -0.218 0.000 0.806 78 L CB 1.246 43.174 42.059 -0.218 0.000 1.214 78 L HN 0.325 nan 8.230 nan 0.000 0.426 79 V N 3.696 123.325 119.914 -0.476 0.000 2.334 79 V HA 0.403 4.522 4.120 -0.002 0.000 0.281 79 V C -0.272 175.558 176.094 -0.440 0.000 1.016 79 V CA -0.334 61.755 62.300 -0.353 0.000 0.832 79 V CB 0.959 32.632 31.823 -0.250 0.000 0.999 79 V HN 0.383 nan 8.190 nan 0.000 0.439 80 F N 2.137 122.109 119.950 0.037 0.000 2.483 80 F HA 0.474 4.999 4.527 -0.002 0.000 0.329 80 F C 0.869 176.716 175.800 0.078 0.000 1.064 80 F CA -1.103 56.929 58.000 0.053 0.000 0.986 80 F CB 1.029 40.057 39.000 0.046 0.000 1.218 80 F HN 0.633 nan 8.300 nan 0.000 0.484 81 E N 1.353 121.720 120.200 0.278 0.000 2.442 81 E HA 0.019 4.368 4.350 -0.002 0.000 0.262 81 E C -1.262 175.464 176.600 0.211 0.000 1.004 81 E CA -0.264 56.259 56.400 0.205 0.000 0.928 81 E CB 0.598 30.384 29.700 0.142 0.000 0.937 81 E HN 0.527 nan 8.360 nan 0.000 0.446 82 F N 3.501 123.477 119.950 0.043 0.000 2.394 82 F HA 0.428 4.954 4.527 -0.002 0.000 0.340 82 F C -1.265 174.482 175.800 -0.088 0.000 1.105 82 F CA -0.778 57.205 58.000 -0.029 0.000 1.124 82 F CB 0.713 39.671 39.000 -0.071 0.000 1.145 82 F HN 0.408 nan 8.300 nan 0.000 0.505 83 L N 5.687 126.405 121.223 -0.842 0.000 2.370 83 L HA 0.336 4.674 4.340 -0.002 0.000 0.266 83 L C 0.334 176.581 176.870 -1.038 0.000 1.002 83 L CA -0.422 54.034 54.840 -0.640 0.000 0.818 83 L CB 1.944 43.818 42.059 -0.308 0.000 1.325 83 L HN 0.660 nan 8.230 nan 0.000 0.418 84 H N -0.555 118.280 119.070 -0.392 0.000 2.462 84 H HA 0.058 4.613 4.556 -0.002 0.000 0.292 84 H C 0.121 175.357 175.328 -0.153 0.000 1.049 84 H CA 0.765 56.701 56.048 -0.187 0.000 1.334 84 H CB 0.297 30.091 29.762 0.053 0.000 1.404 84 H HN 0.470 nan 8.280 nan 0.000 0.544 85 Q N 0.863 120.620 119.800 -0.072 0.000 2.421 85 Q HA 0.266 4.605 4.340 -0.002 0.000 0.280 85 Q C -1.751 174.185 176.000 -0.107 0.000 1.085 85 Q CA -0.976 54.799 55.803 -0.048 0.000 0.807 85 Q CB 1.951 30.686 28.738 -0.004 0.000 1.405 85 Q HN 0.277 nan 8.270 nan 0.000 0.419 86 D N 1.092 121.452 120.400 -0.068 0.000 2.374 86 D HA 0.239 4.878 4.640 -0.002 0.000 0.239 86 D C 0.216 176.505 176.300 -0.018 0.000 0.991 86 D CA -0.772 53.178 54.000 -0.084 0.000 0.960 86 D CB 0.863 41.608 40.800 -0.092 0.000 1.284 86 D HN 0.487 nan 8.370 nan 0.000 0.512 87 L N 0.802 121.999 121.223 -0.043 0.000 2.141 87 L HA -0.016 4.323 4.340 -0.002 0.000 0.209 87 L C 2.076 179.011 176.870 0.108 0.000 1.094 87 L CA 1.798 56.669 54.840 0.052 0.000 0.763 87 L CB -0.792 41.248 42.059 -0.032 0.000 0.908 87 L HN 0.666 nan 8.230 nan 0.000 0.437 88 K N -0.024 120.396 120.400 0.033 0.000 2.032 88 K HA -0.211 4.108 4.320 -0.002 0.000 0.209 88 K C 1.976 178.618 176.600 0.069 0.000 1.048 88 K CA 1.923 58.234 56.287 0.040 0.000 0.927 88 K CB -0.166 32.332 32.500 -0.004 0.000 0.712 88 K HN 0.316 nan 8.250 nan 0.000 0.441 89 K N -0.663 119.782 120.400 0.075 0.000 2.097 89 K HA -0.107 4.212 4.320 -0.002 0.000 0.205 89 K C 2.112 178.801 176.600 0.149 0.000 1.050 89 K CA 1.244 57.584 56.287 0.089 0.000 0.938 89 K CB -0.306 32.239 32.500 0.073 0.000 0.718 89 K HN 0.146 nan 8.250 nan 0.000 0.442 90 F N 2.008 121.977 119.950 0.030 0.000 2.186 90 F HA -0.089 4.437 4.527 -0.002 0.000 0.299 90 F C 2.056 177.894 175.800 0.065 0.000 1.090 90 F CA 1.269 59.304 58.000 0.057 0.000 1.307 90 F CB -0.134 38.917 39.000 0.084 0.000 1.019 90 F HN -0.096 nan 8.300 nan 0.000 0.489 91 M N -0.211 119.418 119.600 0.049 0.000 2.099 91 M HA -0.210 4.269 4.480 -0.002 0.000 0.262 91 M C 1.875 178.138 176.300 -0.062 0.000 1.067 91 M CA 1.790 57.062 55.300 -0.045 0.000 1.124 91 M CB -0.593 32.040 32.600 0.055 0.000 1.353 91 M HN -0.017 nan 8.290 nan 0.000 0.410 92 D N 0.708 121.105 120.400 -0.005 0.000 2.104 92 D HA -0.137 4.502 4.640 -0.002 0.000 0.194 92 D C 1.971 178.248 176.300 -0.038 0.000 0.994 92 D CA 1.807 55.804 54.000 -0.006 0.000 0.830 92 D CB -0.309 40.503 40.800 0.019 0.000 0.959 92 D HN 0.360 nan 8.370 nan 0.000 0.452 93 A N 0.214 123.008 122.820 -0.043 0.000 2.070 93 A HA -0.091 4.228 4.320 -0.002 0.000 0.220 93 A C 2.136 179.639 177.584 -0.135 0.000 1.159 93 A CA 1.340 53.343 52.037 -0.057 0.000 0.656 93 A CB -0.102 18.904 19.000 0.009 0.000 0.800 93 A HN 0.130 nan 8.150 nan 0.000 0.453 94 S N -1.030 114.530 115.700 -0.234 0.000 2.568 94 S HA 0.427 4.896 4.470 -0.002 0.000 0.232 94 S C 1.657 176.166 174.600 -0.153 0.000 0.975 94 S CA 0.283 58.323 58.200 -0.267 0.000 0.949 94 S CB 0.339 63.234 63.200 -0.507 0.000 0.829 94 S HN 0.710 nan 8.310 nan 0.000 0.479 95 A N 1.464 124.222 122.820 -0.103 0.000 1.969 95 A HA 0.094 4.413 4.320 -0.002 0.000 0.218 95 A C 1.856 179.406 177.584 -0.056 0.000 1.169 95 A CA 0.921 52.918 52.037 -0.066 0.000 0.635 95 A CB -0.413 18.562 19.000 -0.041 0.000 0.810 95 A HN 0.486 nan 8.150 nan 0.000 0.445 96 L N -1.388 119.803 121.223 -0.054 0.000 2.179 96 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 96 L C 2.664 179.508 176.870 -0.043 0.000 1.096 96 L CA 1.827 56.642 54.840 -0.042 0.000 0.779 96 L CB -0.309 41.728 42.059 -0.037 0.000 0.922 96 L HN 0.544 nan 8.230 nan 0.000 0.443 97 T N -1.670 112.853 114.554 -0.053 0.000 2.978 97 T HA 0.305 4.654 4.350 -0.002 0.000 0.248 97 T C 0.722 175.392 174.700 -0.049 0.000 1.018 97 T CA 0.622 62.695 62.100 -0.045 0.000 1.026 97 T CB 0.256 69.099 68.868 -0.042 0.000 1.032 97 T HN 0.479 nan 8.240 nan 0.000 0.485 98 G N 1.389 110.147 108.800 -0.070 0.000 2.721 98 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.686 98 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.686 98 G C -0.564 174.289 174.900 -0.078 0.000 1.236 98 G CA -0.520 44.539 45.100 -0.068 0.000 0.786 98 G HN 0.602 nan 8.290 nan 0.000 0.616 99 I N 2.872 123.394 120.570 -0.080 0.000 2.662 99 I HA 0.139 4.308 4.170 -0.002 0.000 0.285 99 I C -1.405 174.715 176.117 0.006 0.000 1.161 99 I CA -1.178 60.096 61.300 -0.044 0.000 1.415 99 I CB 0.406 38.418 38.000 0.020 0.000 1.385 99 I HN 0.259 nan 8.210 nan 0.000 0.552 100 P HA -0.078 nan 4.420 nan 0.000 0.265 100 P C 0.588 177.899 177.300 0.019 0.000 1.187 100 P CA -0.234 62.872 63.100 0.010 0.000 0.766 100 P CB 0.628 32.332 31.700 0.005 0.000 0.820 101 L N 6.756 127.998 121.223 0.033 0.000 2.043 101 L HA -0.116 4.223 4.340 -0.002 0.000 0.212 101 L C -0.941 175.940 176.870 0.018 0.000 1.075 101 L CA 2.544 57.423 54.840 0.065 0.000 0.752 101 L CB -1.934 40.167 42.059 0.071 0.000 0.891 101 L HN 0.400 nan 8.230 nan 0.000 0.432 102 P HA -0.147 nan 4.420 nan 0.000 0.218 102 P C 1.835 179.081 177.300 -0.090 0.000 1.149 102 P CA 0.987 64.043 63.100 -0.073 0.000 0.817 102 P CB -0.039 31.619 31.700 -0.070 0.000 0.785 103 L N -0.701 120.460 121.223 -0.104 0.000 2.072 103 L HA -0.061 4.278 4.340 -0.002 0.000 0.205 103 L C 2.184 178.905 176.870 -0.248 0.000 1.079 103 L CA 1.510 56.201 54.840 -0.248 0.000 0.752 103 L CB -1.176 40.733 42.059 -0.249 0.000 0.906 103 L HN -0.155 nan 8.230 nan 0.000 0.436 104 I N -0.129 120.423 120.570 -0.029 0.000 2.113 104 I HA -0.410 3.759 4.170 -0.002 0.000 0.242 104 I C 2.572 178.791 176.117 0.170 0.000 1.064 104 I CA 2.103 63.491 61.300 0.146 0.000 1.320 104 I CB -0.545 37.608 38.000 0.255 0.000 1.028 104 I HN 0.334 nan 8.210 nan 0.000 0.406 105 K N 0.553 121.022 120.400 0.115 0.000 2.097 105 K HA -0.200 4.119 4.320 -0.002 0.000 0.205 105 K C 2.333 179.036 176.600 0.173 0.000 1.050 105 K CA 1.765 58.122 56.287 0.117 0.000 0.938 105 K CB -0.091 32.279 32.500 -0.217 0.000 0.718 105 K HN 0.187 nan 8.250 nan 0.000 0.442 106 S N -0.481 115.252 115.700 0.056 0.000 2.368 106 S HA -0.136 4.333 4.470 -0.002 0.000 0.224 106 S C 1.863 176.610 174.600 0.244 0.000 1.029 106 S CA 0.783 59.035 58.200 0.088 0.000 0.988 106 S CB -0.367 62.822 63.200 -0.018 0.000 0.838 106 S HN 0.415 nan 8.310 nan 0.000 0.462 107 Y N 1.233 121.587 120.300 0.090 0.000 2.242 107 Y HA 0.049 4.597 4.550 -0.002 0.000 0.291 107 Y C 2.271 178.200 175.900 0.048 0.000 1.137 107 Y CA 0.448 58.585 58.100 0.061 0.000 1.181 107 Y CB -1.209 37.295 38.460 0.073 0.000 0.989 107 Y HN 0.315 nan 8.280 nan 0.000 0.527 108 L N -0.887 120.484 121.223 0.246 0.000 2.017 108 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 108 L C 2.248 179.156 176.870 0.062 0.000 1.073 108 L CA 1.556 56.470 54.840 0.124 0.000 0.745 108 L CB -1.120 40.960 42.059 0.036 0.000 0.894 108 L HN 0.114 nan 8.230 nan 0.000 0.432 109 F N 0.168 120.031 119.950 -0.145 0.000 2.134 109 F HA -0.247 4.279 4.527 -0.002 0.000 0.299 109 F C 2.496 178.152 175.800 -0.241 0.000 1.097 109 F CA 1.983 59.687 58.000 -0.493 0.000 1.264 109 F CB -0.301 38.392 39.000 -0.512 0.000 1.001 109 F HN 0.230 nan 8.300 nan 0.000 0.479 110 Q N -0.071 119.711 119.800 -0.031 0.000 2.079 110 Q HA -0.161 4.178 4.340 -0.002 0.000 0.200 110 Q C 2.341 178.271 176.000 -0.116 0.000 0.974 110 Q CA 1.754 57.519 55.803 -0.062 0.000 0.840 110 Q CB -0.262 28.517 28.738 0.067 0.000 0.898 110 Q HN 0.459 nan 8.270 nan 0.000 0.430 111 L N 0.231 121.397 121.223 -0.095 0.000 2.093 111 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 111 L C 2.245 179.019 176.870 -0.160 0.000 1.085 111 L CA 0.758 55.528 54.840 -0.116 0.000 0.755 111 L CB -0.396 41.605 42.059 -0.097 0.000 0.904 111 L HN 0.241 nan 8.230 nan 0.000 0.435 112 L N -0.636 120.469 121.223 -0.197 0.000 2.079 112 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 112 L C 2.732 179.434 176.870 -0.281 0.000 1.081 112 L CA 1.370 56.071 54.840 -0.232 0.000 0.752 112 L CB -0.568 41.341 42.059 -0.251 0.000 0.896 112 L HN 0.345 nan 8.230 nan 0.000 0.433 113 Q N -0.326 119.256 119.800 -0.362 0.000 2.050 113 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 113 Q C 2.390 178.234 176.000 -0.260 0.000 0.980 113 Q CA 1.491 57.133 55.803 -0.268 0.000 0.840 113 Q CB -0.492 28.117 28.738 -0.216 0.000 0.898 113 Q HN 0.621 nan 8.270 nan 0.000 0.424 114 G N 1.146 109.773 108.800 -0.287 0.000 2.446 114 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.217 114 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.217 114 G C 1.435 176.191 174.900 -0.240 0.000 1.168 114 G CA 0.581 45.429 45.100 -0.420 0.000 0.771 114 G HN 0.152 nan 8.290 nan 0.000 0.551 115 L N 0.592 121.676 121.223 -0.232 0.000 2.056 115 L HA -0.049 4.290 4.340 -0.002 0.000 0.207 115 L C 3.463 180.089 176.870 -0.406 0.000 1.078 115 L CA 0.935 55.537 54.840 -0.397 0.000 0.749 115 L CB -0.561 41.248 42.059 -0.416 0.000 0.901 115 L HN 0.318 nan 8.230 nan 0.000 0.433 116 A N 0.240 122.943 122.820 -0.195 0.000 1.903 116 A HA -0.315 4.003 4.320 -0.002 0.000 0.219 116 A C 2.175 179.772 177.584 0.022 0.000 1.191 116 A CA 2.054 54.059 52.037 -0.053 0.000 0.638 116 A CB -0.955 18.026 19.000 -0.031 0.000 0.823 116 A HN 0.410 nan 8.150 nan 0.000 0.451 117 F N 0.412 120.279 119.950 -0.139 0.000 2.051 117 F HA -0.248 4.278 4.527 -0.002 0.000 0.296 117 F C 2.599 178.465 175.800 0.109 0.000 1.122 117 F CA 1.665 59.650 58.000 -0.026 0.000 1.201 117 F CB -0.903 37.976 39.000 -0.202 0.000 0.978 117 F HN 0.329 nan 8.300 nan 0.000 0.472 118 C N 0.619 119.921 119.300 0.003 0.000 2.359 118 C HA -0.298 4.161 4.460 -0.002 0.000 0.277 118 C C 2.714 177.768 174.990 0.106 0.000 1.192 118 C CA 1.899 60.929 59.018 0.021 0.000 1.759 118 C CB -1.856 25.991 27.740 0.178 0.000 2.038 118 C HN 0.587 nan 8.230 nan 0.000 0.448 119 H N 0.720 119.816 119.070 0.044 0.000 2.353 119 H HA -0.171 4.384 4.556 -0.002 0.000 0.298 119 H C 2.465 177.772 175.328 -0.035 0.000 1.103 119 H CA 1.644 57.710 56.048 0.029 0.000 1.293 119 H CB -0.229 29.562 29.762 0.047 0.000 1.372 119 H HN 0.643 nan 8.280 nan 0.000 0.501 120 S N 0.433 116.152 115.700 0.032 0.000 2.442 120 S HA -0.166 4.303 4.470 -0.002 0.000 0.236 120 S C 1.232 175.651 174.600 -0.300 0.000 1.007 120 S CA 1.244 59.364 58.200 -0.132 0.000 0.965 120 S CB -0.316 62.771 63.200 -0.189 0.000 0.773 120 S HN 0.533 nan 8.310 nan 0.000 0.504 121 H N 0.776 119.738 119.070 -0.180 0.000 2.517 121 H HA 0.456 5.011 4.556 -0.002 0.000 0.282 121 H C 0.282 175.558 175.328 -0.088 0.000 1.023 121 H CA -0.122 55.816 56.048 -0.182 0.000 1.169 121 H CB 0.210 29.773 29.762 -0.331 0.000 1.454 121 H HN 0.202 nan 8.280 nan 0.000 0.556 122 R N -1.317 119.203 120.500 0.034 0.000 3.878 122 R HA -0.119 4.220 4.340 -0.002 0.000 0.330 122 R C -1.094 175.250 176.300 0.074 0.000 1.186 122 R CA 0.448 56.572 56.100 0.040 0.000 0.885 122 R CB -2.687 27.620 30.300 0.012 0.000 1.377 122 R HN 0.091 nan 8.270 nan 0.000 0.523 123 V N 1.352 121.339 119.914 0.122 0.000 2.394 123 V HA 0.459 4.578 4.120 -0.002 0.000 0.282 123 V C 0.304 176.579 176.094 0.303 0.000 1.031 123 V CA -0.762 61.634 62.300 0.160 0.000 0.881 123 V CB 1.520 33.398 31.823 0.093 0.000 0.982 123 V HN 0.039 nan 8.190 nan 0.000 0.451 124 L N 4.033 125.424 121.223 0.281 0.000 2.322 124 L HA 0.465 4.804 4.340 -0.002 0.000 0.279 124 L C 1.274 178.378 176.870 0.390 0.000 1.036 124 L CA -0.022 55.025 54.840 0.345 0.000 0.807 124 L CB 0.856 43.067 42.059 0.253 0.000 1.226 124 L HN 0.649 nan 8.230 nan 0.000 0.433 125 H N 2.857 122.087 119.070 0.265 0.000 2.294 125 H HA 0.031 4.586 4.556 -0.002 0.000 0.306 125 H C 0.720 176.076 175.328 0.047 0.000 1.065 125 H CA 2.049 58.092 56.048 -0.007 0.000 1.343 125 H CB 0.535 30.091 29.762 -0.342 0.000 1.396 125 H HN 0.619 nan 8.280 nan 0.000 0.506 126 R N -1.286 119.402 120.500 0.313 0.000 3.205 126 R HA -0.149 4.189 4.340 -0.002 0.000 0.425 126 R C -0.335 176.086 176.300 0.202 0.000 0.465 126 R CA 1.272 57.519 56.100 0.244 0.000 1.455 126 R CB -1.449 28.995 30.300 0.239 0.000 1.999 126 R HN 0.333 nan 8.270 nan 0.000 0.317 127 D N 0.716 121.321 120.400 0.342 0.000 2.992 127 D HA 0.269 4.908 4.640 -0.002 0.000 0.372 127 D C -0.573 175.768 176.300 0.069 0.000 1.374 127 D CA -0.159 53.959 54.000 0.197 0.000 0.769 127 D CB 0.331 41.215 40.800 0.140 0.000 1.215 127 D HN 0.105 nan 8.370 nan 0.000 0.473 128 L N 1.674 122.805 121.223 -0.153 0.000 2.453 128 L HA 0.282 4.621 4.340 -0.002 0.000 0.272 128 L C 0.622 177.302 176.870 -0.316 0.000 1.182 128 L CA 0.380 54.957 54.840 -0.439 0.000 0.858 128 L CB 0.422 42.228 42.059 -0.423 0.000 1.120 128 L HN 0.117 nan 8.230 nan 0.000 0.474 129 K N 1.941 122.089 120.400 -0.419 0.000 2.597 129 K HA 0.368 4.687 4.320 -0.002 0.000 0.282 129 K C -2.852 173.481 176.600 -0.446 0.000 0.975 129 K CA -1.623 54.286 56.287 -0.628 0.000 0.867 129 K CB 1.456 33.717 32.500 -0.398 0.000 1.465 129 K HN -0.063 nan 8.250 nan 0.000 0.417 130 P HA -0.279 nan 4.420 nan 0.000 0.216 130 P C 1.136 178.339 177.300 -0.161 0.000 1.150 130 P CA 1.674 64.641 63.100 -0.221 0.000 0.843 130 P CB 0.102 31.738 31.700 -0.108 0.000 0.787 131 Q N -0.005 119.707 119.800 -0.147 0.000 2.369 131 Q HA -0.113 4.226 4.340 -0.002 0.000 0.206 131 Q C 0.572 176.493 176.000 -0.131 0.000 0.963 131 Q CA 1.300 57.035 55.803 -0.113 0.000 0.894 131 Q CB -0.978 27.706 28.738 -0.090 0.000 0.965 131 Q HN 0.340 nan 8.270 nan 0.000 0.475 132 N N 0.558 119.162 118.700 -0.161 0.000 2.279 132 N HA 0.203 4.941 4.740 -0.002 0.000 0.226 132 N C -0.817 174.581 175.510 -0.187 0.000 1.126 132 N CA -0.135 52.821 53.050 -0.157 0.000 0.846 132 N CB 0.352 38.773 38.487 -0.110 0.000 1.050 132 N HN 0.142 nan 8.380 nan 0.000 0.502 133 L N 0.899 122.004 121.223 -0.196 0.000 2.316 133 L HA 0.495 4.834 4.340 -0.002 0.000 0.280 133 L C -0.662 176.086 176.870 -0.204 0.000 1.006 133 L CA -0.790 53.924 54.840 -0.210 0.000 0.836 133 L CB 1.417 43.339 42.059 -0.228 0.000 1.221 133 L HN 0.035 nan 8.230 nan 0.000 0.418 134 L N 5.086 126.187 121.223 -0.202 0.000 2.331 134 L HA 0.669 5.007 4.340 -0.002 0.000 0.275 134 L C -0.166 176.568 176.870 -0.226 0.000 1.022 134 L CA -0.690 54.028 54.840 -0.204 0.000 0.812 134 L CB 1.944 43.884 42.059 -0.199 0.000 1.257 134 L HN 0.530 nan 8.230 nan 0.000 0.435 135 I N -0.522 119.914 120.570 -0.224 0.000 2.785 135 I HA 0.676 4.845 4.170 -0.002 0.000 0.302 135 I C -1.066 174.969 176.117 -0.137 0.000 1.069 135 I CA -0.681 60.476 61.300 -0.239 0.000 1.045 135 I CB 2.218 40.003 38.000 -0.359 0.000 1.236 135 I HN 0.650 nan 8.210 nan 0.000 0.429 136 N N 0.817 119.465 118.700 -0.088 0.000 2.890 136 N HA 0.349 5.088 4.740 -0.002 0.000 0.317 136 N C 0.566 176.061 175.510 -0.027 0.000 1.355 136 N CA -0.132 52.903 53.050 -0.024 0.000 0.803 136 N CB 0.596 39.091 38.487 0.014 0.000 1.465 136 N HN 0.733 nan 8.380 nan 0.000 0.591 137 T N -3.883 110.665 114.554 -0.009 0.000 3.051 137 T HA 0.009 4.358 4.350 -0.002 0.000 0.269 137 T C 0.684 175.375 174.700 -0.016 0.000 1.127 137 T CA 1.063 63.150 62.100 -0.021 0.000 1.107 137 T CB -0.246 68.608 68.868 -0.023 0.000 0.898 137 T HN 0.471 nan 8.240 nan 0.000 0.517 138 E N 0.816 121.014 120.200 -0.003 0.000 2.478 138 E HA 0.346 4.695 4.350 -0.002 0.000 0.194 138 E C 1.649 178.258 176.600 0.015 0.000 1.045 138 E CA 0.550 56.951 56.400 0.002 0.000 0.868 138 E CB -0.362 29.342 29.700 0.007 0.000 0.885 138 E HN 0.651 nan 8.360 nan 0.000 0.505 139 G N -0.324 108.496 108.800 0.034 0.000 2.157 139 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.248 139 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.248 139 G C 0.468 175.466 174.900 0.165 0.000 0.979 139 G CA 0.150 45.307 45.100 0.096 0.000 0.650 139 G HN 0.525 nan 8.290 nan 0.000 0.529 140 A N -0.401 122.463 122.820 0.074 0.000 2.351 140 A HA 0.799 5.118 4.320 -0.002 0.000 0.257 140 A C 0.099 177.654 177.584 -0.049 0.000 1.087 140 A CA 0.334 52.393 52.037 0.037 0.000 0.798 140 A CB 0.835 19.835 19.000 -0.000 0.000 1.033 140 A HN 1.440 nan 8.150 nan 0.000 0.488 141 I N 0.480 120.991 120.570 -0.099 0.000 2.582 141 I HA 0.509 4.678 4.170 -0.002 0.000 0.292 141 I C -0.891 175.141 176.117 -0.143 0.000 1.066 141 I CA -0.563 60.583 61.300 -0.256 0.000 1.053 141 I CB 1.743 39.419 38.000 -0.540 0.000 1.241 141 I HN 0.700 nan 8.210 nan 0.000 0.421 142 K N 7.275 127.589 120.400 -0.144 0.000 2.375 142 K HA 0.535 4.854 4.320 -0.002 0.000 0.249 142 K C -1.389 175.165 176.600 -0.076 0.000 0.942 142 K CA -0.860 55.386 56.287 -0.068 0.000 0.806 142 K CB 2.543 35.023 32.500 -0.034 0.000 1.227 142 K HN 0.494 nan 8.250 nan 0.000 0.430 143 L N 2.072 123.292 121.223 -0.006 0.000 2.416 143 L HA 0.392 4.731 4.340 -0.002 0.000 0.272 143 L C 0.113 177.030 176.870 0.079 0.000 1.161 143 L CA 0.010 54.843 54.840 -0.012 0.000 0.845 143 L CB 0.876 42.987 42.059 0.087 0.000 1.119 143 L HN 0.785 nan 8.230 nan 0.000 0.464 144 A N 1.590 124.404 122.820 -0.010 0.000 2.532 144 A HA 0.554 4.873 4.320 -0.002 0.000 0.290 144 A C -0.216 177.363 177.584 -0.009 0.000 1.143 144 A CA -0.373 51.645 52.037 -0.031 0.000 0.728 144 A CB 1.288 20.181 19.000 -0.179 0.000 1.317 144 A HN 0.717 nan 8.150 nan 0.000 0.414 145 D N -1.156 119.180 120.400 -0.107 0.000 2.723 145 D HA -0.156 4.483 4.640 -0.002 0.000 0.236 145 D C -0.613 175.572 176.300 -0.190 0.000 1.138 145 D CA 0.818 54.760 54.000 -0.097 0.000 0.676 145 D CB -1.765 38.986 40.800 -0.082 0.000 1.069 145 D HN 0.466 nan 8.370 nan 0.000 0.430 146 F N -0.038 119.722 119.950 -0.317 0.000 2.635 146 F HA 0.262 4.787 4.527 -0.002 0.000 0.379 146 F C 2.052 177.649 175.800 -0.338 0.000 1.094 146 F CA 1.320 58.977 58.000 -0.570 0.000 1.300 146 F CB 0.497 39.352 39.000 -0.242 0.000 1.035 146 F HN 0.105 nan 8.300 nan 0.000 0.581 153 G N 1.181 109.979 108.800 -0.005 0.000 2.570 153 G HA2 0.326 4.285 3.960 -0.002 0.000 0.686 153 G HA3 0.326 4.285 3.960 -0.002 0.000 0.686 153 G C -1.462 173.570 174.900 0.219 0.000 1.257 153 G CA -0.653 44.471 45.100 0.041 0.000 0.846 153 G HN 1.502 nan 8.290 nan 0.000 0.627 154 V N 1.786 121.773 119.914 0.123 0.000 2.740 154 V HA 0.419 4.538 4.120 -0.002 0.000 0.303 154 V C -1.308 174.785 176.094 -0.003 0.000 1.054 154 V CA -0.458 61.890 62.300 0.079 0.000 1.106 154 V CB 1.015 32.858 31.823 0.033 0.000 0.957 154 V HN 0.735 nan 8.190 nan 0.000 0.486 155 P HA 0.231 nan 4.420 nan 0.000 0.281 155 P C -0.524 176.656 177.300 -0.200 0.000 1.252 155 P CA -0.337 62.546 63.100 -0.361 0.000 0.778 155 P CB 0.836 32.335 31.700 -0.335 0.000 0.895 156 V N 5.980 125.767 119.914 -0.211 0.000 2.409 156 V HA 0.019 4.138 4.120 -0.002 0.000 0.270 156 V C 2.035 178.103 176.094 -0.045 0.000 1.019 156 V CA 0.204 62.451 62.300 -0.088 0.000 1.066 156 V CB -0.575 31.210 31.823 -0.065 0.000 1.021 156 V HN 0.534 nan 8.190 nan 0.000 0.476 157 R N 2.802 123.285 120.500 -0.028 0.000 2.249 157 R HA -0.124 4.215 4.340 -0.002 0.000 0.230 157 R C 2.016 178.322 176.300 0.010 0.000 1.121 157 R CA 1.630 57.724 56.100 -0.010 0.000 0.997 157 R CB -0.202 30.093 30.300 -0.008 0.000 0.867 157 R HN 0.926 nan 8.270 nan 0.000 0.465 158 T N -3.686 110.879 114.554 0.018 0.000 3.037 158 T HA -0.060 4.289 4.350 -0.002 0.000 0.251 158 T C 0.672 175.379 174.700 0.011 0.000 1.079 158 T CA -0.420 61.687 62.100 0.010 0.000 1.067 158 T CB -0.308 68.563 68.868 0.004 0.000 0.948 158 T HN 0.181 nan 8.240 nan 0.000 0.496 159 Y N 3.788 124.048 120.300 -0.065 0.000 2.916 159 Y HA 0.203 4.751 4.550 -0.002 0.000 0.344 159 Y C -0.195 175.681 175.900 -0.040 0.000 1.282 159 Y CA 0.146 58.205 58.100 -0.068 0.000 1.604 159 Y CB -0.331 38.069 38.460 -0.099 0.000 1.207 159 Y HN 0.063 nan 8.280 nan 0.000 0.561 160 T N 6.605 120.731 114.554 -0.714 0.000 2.867 160 T HA 0.141 4.490 4.350 -0.002 0.000 0.282 160 T C -1.009 173.238 174.700 -0.755 0.000 1.000 160 T CA -0.471 61.312 62.100 -0.528 0.000 1.042 160 T CB 0.388 69.098 68.868 -0.263 0.000 0.973 160 T HN 0.666 nan 8.240 nan 0.000 0.465 161 H N 1.704 120.505 119.070 -0.448 0.000 2.764 161 H HA 0.244 4.799 4.556 -0.002 0.000 0.341 161 H C -0.048 175.136 175.328 -0.241 0.000 1.072 161 H CA 0.177 56.045 56.048 -0.300 0.000 1.444 161 H CB 0.513 30.206 29.762 -0.114 0.000 1.458 161 H HN 0.512 nan 8.280 nan 0.000 0.572 162 E N 4.313 124.134 120.200 -0.631 0.000 2.133 162 E HA 0.103 4.451 4.350 -0.002 0.000 0.274 162 E C 1.176 177.452 176.600 -0.540 0.000 0.930 162 E CA -0.418 55.715 56.400 -0.446 0.000 0.770 162 E CB 1.786 31.306 29.700 -0.300 0.000 1.104 162 E HN 0.659 nan 8.360 nan 0.000 0.403 163 V N 1.792 121.486 119.914 -0.367 0.000 2.469 163 V HA -0.201 3.917 4.120 -0.002 0.000 0.251 163 V C 1.724 177.288 176.094 -0.883 0.000 1.064 163 V CA 1.924 64.029 62.300 -0.324 0.000 1.066 163 V CB -0.889 30.883 31.823 -0.085 0.000 0.667 163 V HN 0.577 nan 8.190 nan 0.000 0.461 164 V N -2.040 117.175 119.914 -1.166 0.000 3.510 164 V HA -0.045 4.074 4.120 -0.002 0.000 0.270 164 V C 2.157 177.705 176.094 -0.910 0.000 1.201 164 V CA 1.665 62.903 62.300 -1.769 0.000 1.166 164 V CB -1.692 29.610 31.823 -0.869 0.000 0.825 164 V HN 0.543 nan 8.190 nan 0.000 0.484 165 T N 1.916 116.129 114.554 -0.567 0.000 2.635 165 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 165 T C 1.593 176.262 174.700 -0.050 0.000 1.040 165 T CA 2.549 64.513 62.100 -0.226 0.000 1.156 165 T CB -0.341 68.395 68.868 -0.219 0.000 0.863 165 T HN 0.537 nan 8.240 nan 0.000 0.430 166 L N -1.053 120.172 121.223 0.002 0.000 2.585 166 L HA 0.178 4.517 4.340 -0.002 0.000 0.226 166 L C 1.870 178.862 176.870 0.204 0.000 1.113 166 L CA -0.204 54.707 54.840 0.118 0.000 0.876 166 L CB -0.145 41.986 42.059 0.120 0.000 1.072 166 L HN 0.280 nan 8.230 nan 0.000 0.468 167 W N -0.142 121.063 121.300 -0.158 0.000 2.364 167 W HA -0.176 4.483 4.660 -0.002 0.000 0.281 167 W C 1.572 177.809 176.519 -0.470 0.000 1.219 167 W CA 0.712 57.816 57.345 -0.403 0.000 1.220 167 W CB -0.783 28.219 29.460 -0.762 0.000 1.127 167 W HN 0.225 nan 8.180 nan 0.000 0.556 168 Y N -1.204 119.324 120.300 0.381 0.000 2.507 168 Y HA 0.289 4.838 4.550 -0.002 0.000 0.254 168 Y C 1.153 177.267 175.900 0.357 0.000 1.171 168 Y CA -0.885 57.425 58.100 0.350 0.000 1.238 168 Y CB -0.576 38.014 38.460 0.217 0.000 1.148 168 Y HN -0.357 nan 8.280 nan 0.000 0.525 169 R N 1.859 122.542 120.500 0.305 0.000 2.449 169 R HA 0.426 4.765 4.340 -0.002 0.000 0.296 169 R C 0.320 176.553 176.300 -0.112 0.000 1.047 169 R CA -0.080 56.085 56.100 0.107 0.000 1.018 169 R CB 0.357 30.671 30.300 0.023 0.000 0.962 169 R HN 0.267 nan 8.270 nan 0.000 0.428 170 A N 6.304 128.918 122.820 -0.343 0.000 2.425 170 A HA 0.187 4.505 4.320 -0.002 0.000 0.242 170 A C -1.520 175.653 177.584 -0.685 0.000 1.077 170 A CA -1.207 50.249 52.037 -0.968 0.000 0.781 170 A CB 0.140 18.840 19.000 -0.501 0.000 1.020 170 A HN 0.679 nan 8.150 nan 0.000 0.494 171 P HA -0.166 nan 4.420 nan 0.000 0.221 171 P C 0.979 178.351 177.300 0.119 0.000 1.150 171 P CA 1.399 64.368 63.100 -0.219 0.000 0.800 171 P CB 0.105 31.805 31.700 0.001 0.000 0.787 172 E N 0.500 120.784 120.200 0.141 0.000 2.208 172 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 172 E C 2.087 178.757 176.600 0.117 0.000 0.988 172 E CA 0.693 57.285 56.400 0.320 0.000 0.828 172 E CB -1.067 28.876 29.700 0.405 0.000 0.763 172 E HN 0.287 nan 8.360 nan 0.000 0.478 173 I N 1.143 121.678 120.570 -0.058 0.000 2.202 173 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 173 I C 2.652 178.746 176.117 -0.037 0.000 1.091 173 I CA 0.948 62.176 61.300 -0.121 0.000 1.368 173 I CB -0.261 37.554 38.000 -0.309 0.000 1.058 173 I HN 0.037 nan 8.210 nan 0.000 0.410 174 L N 0.178 121.373 121.223 -0.047 0.000 2.191 174 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 174 L C 2.159 179.050 176.870 0.035 0.000 1.103 174 L CA 1.098 55.921 54.840 -0.029 0.000 0.769 174 L CB -0.350 41.663 42.059 -0.077 0.000 0.908 174 L HN 0.299 nan 8.230 nan 0.000 0.438 175 L N -0.484 120.793 121.223 0.090 0.000 2.591 175 L HA 0.159 4.498 4.340 -0.002 0.000 0.228 175 L C 1.263 178.195 176.870 0.104 0.000 1.133 175 L CA 0.455 55.379 54.840 0.140 0.000 0.880 175 L CB -0.110 42.049 42.059 0.166 0.000 1.033 175 L HN 0.468 nan 8.230 nan 0.000 0.450 176 G N -0.510 108.338 108.800 0.079 0.000 2.131 176 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.223 176 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.223 176 G C 0.266 175.209 174.900 0.072 0.000 0.990 176 G CA -0.035 45.103 45.100 0.064 0.000 0.671 176 G HN 0.326 nan 8.290 nan 0.000 0.521 177 C N 1.185 120.553 119.300 0.113 0.000 2.657 177 C HA 0.481 4.940 4.460 -0.002 0.000 0.404 177 C C 2.084 177.149 174.990 0.126 0.000 1.369 177 C CA 0.588 59.692 59.018 0.143 0.000 1.665 177 C CB -0.344 27.532 27.740 0.225 0.000 2.453 177 C HN 0.556 nan 8.230 nan 0.000 0.599 178 K N 3.429 123.791 120.400 -0.062 0.000 2.116 178 K HA -0.031 4.288 4.320 -0.002 0.000 0.203 178 K C -0.185 176.063 176.600 -0.588 0.000 1.052 178 K CA 1.518 57.574 56.287 -0.384 0.000 0.952 178 K CB 0.066 32.095 32.500 -0.784 0.000 0.729 178 K HN 0.776 nan 8.250 nan 0.000 0.446 179 Y N 0.977 121.274 120.300 -0.004 0.000 2.696 179 Y HA 0.151 4.700 4.550 -0.002 0.000 0.378 179 Y C -0.346 175.511 175.900 -0.071 0.000 1.012 179 Y CA -1.759 56.274 58.100 -0.112 0.000 1.396 179 Y CB -0.599 37.832 38.460 -0.047 0.000 1.415 179 Y HN 0.016 nan 8.280 nan 0.000 0.569 180 Y N -1.036 119.328 120.300 0.107 0.000 2.260 180 Y HA 0.632 5.180 4.550 -0.002 0.000 0.339 180 Y C 0.622 176.572 175.900 0.083 0.000 1.317 180 Y CA -1.381 56.777 58.100 0.096 0.000 1.514 180 Y CB 0.294 38.795 38.460 0.068 0.000 1.382 180 Y HN 0.158 nan 8.280 nan 0.000 0.581 181 S N -1.430 114.463 115.700 0.323 0.000 2.759 181 S HA 0.292 4.761 4.470 -0.002 0.000 0.310 181 S C 0.966 175.640 174.600 0.123 0.000 1.123 181 S CA -0.238 58.050 58.200 0.148 0.000 0.959 181 S CB 0.788 64.045 63.200 0.096 0.000 1.172 181 S HN 0.998 nan 8.310 nan 0.000 0.539 182 T N -1.522 112.992 114.554 -0.066 0.000 2.802 182 T HA -0.162 4.187 4.350 -0.002 0.000 0.269 182 T C 1.908 176.534 174.700 -0.123 0.000 1.062 182 T CA 1.490 63.385 62.100 -0.341 0.000 1.133 182 T CB -1.197 67.159 68.868 -0.853 0.000 0.852 182 T HN 1.032 nan 8.240 nan 0.000 0.485 183 A N 1.633 124.461 122.820 0.013 0.000 2.076 183 A HA 0.075 4.394 4.320 -0.002 0.000 0.220 183 A C 2.689 180.368 177.584 0.158 0.000 1.160 183 A CA 1.597 53.693 52.037 0.099 0.000 0.653 183 A CB -1.047 18.009 19.000 0.093 0.000 0.801 183 A HN 0.891 nan 8.150 nan 0.000 0.455 184 V N -2.317 117.681 119.914 0.139 0.000 2.515 184 V HA -0.172 3.946 4.120 -0.002 0.000 0.250 184 V C 1.604 177.822 176.094 0.207 0.000 1.058 184 V CA 2.281 64.651 62.300 0.117 0.000 1.064 184 V CB -0.687 31.114 31.823 -0.037 0.000 0.675 184 V HN 0.390 nan 8.190 nan 0.000 0.461 185 D N 0.632 121.168 120.400 0.226 0.000 2.162 185 D HA -0.007 4.632 4.640 -0.002 0.000 0.203 185 D C 2.277 178.710 176.300 0.220 0.000 0.967 185 D CA 1.250 55.391 54.000 0.236 0.000 0.840 185 D CB -0.065 40.936 40.800 0.336 0.000 0.972 185 D HN 0.401 nan 8.370 nan 0.000 0.482 186 I N 0.767 121.488 120.570 0.252 0.000 2.163 186 I HA -0.254 3.915 4.170 -0.002 0.000 0.243 186 I C 2.437 178.681 176.117 0.212 0.000 1.085 186 I CA 0.936 62.357 61.300 0.202 0.000 1.347 186 I CB -1.144 36.971 38.000 0.191 0.000 1.044 186 I HN 0.285 nan 8.210 nan 0.000 0.408 187 W N 2.246 123.597 121.300 0.086 0.000 2.317 187 W HA -0.271 4.388 4.660 -0.002 0.000 0.318 187 W C 2.668 179.270 176.519 0.139 0.000 1.227 187 W CA 2.209 59.612 57.345 0.096 0.000 1.269 187 W CB -0.480 29.026 29.460 0.078 0.000 1.155 187 W HN 0.120 nan 8.180 nan 0.000 0.484 188 S N 1.233 117.189 115.700 0.427 0.000 2.359 188 S HA -0.259 4.210 4.470 -0.002 0.000 0.223 188 S C 1.720 176.415 174.600 0.159 0.000 1.039 188 S CA 1.760 60.163 58.200 0.338 0.000 1.042 188 S CB -1.030 62.307 63.200 0.229 0.000 0.915 188 S HN 0.260 nan 8.310 nan 0.000 0.439 189 L N 2.028 123.304 121.223 0.088 0.000 2.131 189 L HA 0.026 4.365 4.340 -0.002 0.000 0.210 189 L C 2.239 179.159 176.870 0.083 0.000 1.092 189 L CA 1.823 56.690 54.840 0.045 0.000 0.759 189 L CB -1.341 40.731 42.059 0.022 0.000 0.903 189 L HN 0.315 nan 8.230 nan 0.000 0.435 190 G N -1.263 107.562 108.800 0.042 0.000 2.446 190 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.217 190 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.217 190 G C 1.619 176.496 174.900 -0.038 0.000 1.168 190 G CA 1.053 46.156 45.100 0.006 0.000 0.771 190 G HN 0.525 nan 8.290 nan 0.000 0.551 191 C N 0.401 119.653 119.300 -0.081 0.000 2.429 191 C HA 0.019 4.478 4.460 -0.002 0.000 0.277 191 C C 2.856 177.925 174.990 0.131 0.000 1.262 191 C CA 0.524 59.531 59.018 -0.019 0.000 1.733 191 C CB -1.027 26.831 27.740 0.196 0.000 2.010 191 C HN 0.477 nan 8.230 nan 0.000 0.483 192 I N 0.145 120.828 120.570 0.188 0.000 2.226 192 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 192 I C 2.493 178.725 176.117 0.191 0.000 1.100 192 I CA 1.507 62.898 61.300 0.150 0.000 1.374 192 I CB -0.623 37.382 38.000 0.008 0.000 1.057 192 I HN 0.243 nan 8.210 nan 0.000 0.413 193 F N 2.335 122.290 119.950 0.008 0.000 2.065 193 F HA -0.290 4.236 4.527 -0.002 0.000 0.298 193 F C 2.507 178.290 175.800 -0.028 0.000 1.112 193 F CA 1.449 59.455 58.000 0.010 0.000 1.212 193 F CB -0.979 38.008 39.000 -0.023 0.000 0.975 193 F HN 0.047 nan 8.300 nan 0.000 0.476 194 A N -0.174 122.541 122.820 -0.175 0.000 1.908 194 A HA -0.270 4.048 4.320 -0.002 0.000 0.218 194 A C 2.303 179.769 177.584 -0.198 0.000 1.181 194 A CA 1.901 53.730 52.037 -0.346 0.000 0.627 194 A CB -1.097 17.674 19.000 -0.382 0.000 0.818 194 A HN 0.586 nan 8.150 nan 0.000 0.445 195 E N -0.802 119.353 120.200 -0.075 0.000 2.106 195 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 195 E C 2.069 178.683 176.600 0.023 0.000 0.984 195 E CA 1.126 57.517 56.400 -0.016 0.000 0.806 195 E CB -0.179 29.581 29.700 0.099 0.000 0.750 195 E HN 0.670 nan 8.360 nan 0.000 0.458 196 M N -0.072 119.578 119.600 0.084 0.000 2.117 196 M HA -0.163 4.316 4.480 -0.002 0.000 0.262 196 M C 2.290 178.627 176.300 0.062 0.000 1.065 196 M CA 1.030 56.399 55.300 0.115 0.000 1.114 196 M CB -0.033 32.702 32.600 0.226 0.000 1.361 196 M HN 0.084 nan 8.290 nan 0.000 0.408 197 V N 0.137 120.063 119.914 0.020 0.000 2.307 197 V HA -0.219 3.900 4.120 -0.002 0.000 0.245 197 V C 2.496 178.550 176.094 -0.068 0.000 1.045 197 V CA 2.339 64.618 62.300 -0.035 0.000 1.024 197 V CB -0.999 30.727 31.823 -0.162 0.000 0.651 197 V HN 0.646 nan 8.190 nan 0.000 0.449 198 T N -3.323 111.170 114.554 -0.101 0.000 3.044 198 T HA 0.091 4.439 4.350 -0.002 0.000 0.250 198 T C 1.062 175.712 174.700 -0.083 0.000 1.081 198 T CA 0.165 62.199 62.100 -0.110 0.000 1.040 198 T CB -0.009 68.762 68.868 -0.163 0.000 0.962 198 T HN 0.395 nan 8.240 nan 0.000 0.506 199 R N 0.172 120.637 120.500 -0.058 0.000 3.758 199 R HA -0.112 4.227 4.340 -0.002 0.000 0.299 199 R C -0.150 176.122 176.300 -0.046 0.000 1.182 199 R CA 0.703 56.779 56.100 -0.040 0.000 0.809 199 R CB -2.022 28.254 30.300 -0.041 0.000 1.249 199 R HN 0.440 nan 8.270 nan 0.000 0.497 200 R N -0.260 120.195 120.500 -0.074 0.000 2.604 200 R HA 0.601 4.940 4.340 -0.002 0.000 0.281 200 R C -0.549 175.667 176.300 -0.140 0.000 1.020 200 R CA -0.292 55.746 56.100 -0.102 0.000 0.899 200 R CB 1.815 32.030 30.300 -0.143 0.000 1.205 200 R HN 0.188 nan 8.270 nan 0.000 0.450 201 A N 2.876 125.606 122.820 -0.151 0.000 2.565 201 A HA -0.058 4.261 4.320 -0.002 0.000 0.237 201 A C 1.076 178.422 177.584 -0.398 0.000 1.053 201 A CA -0.043 51.847 52.037 -0.245 0.000 0.755 201 A CB 0.214 18.906 19.000 -0.513 0.000 0.980 201 A HN 0.712 nan 8.150 nan 0.000 0.506 202 L N 1.788 122.741 121.223 -0.450 0.000 2.072 202 L HA 0.176 4.515 4.340 -0.002 0.000 0.205 202 L C 0.100 176.519 176.870 -0.752 0.000 1.079 202 L CA 1.873 56.276 54.840 -0.728 0.000 0.752 202 L CB -0.283 41.170 42.059 -1.009 0.000 0.906 202 L HN 0.607 nan 8.230 nan 0.000 0.436 203 F N 0.727 120.447 119.950 -0.384 0.000 2.710 203 F HA 0.390 4.916 4.527 -0.002 0.000 0.345 203 F C -2.243 173.181 175.800 -0.627 0.000 1.362 203 F CA -2.642 55.139 58.000 -0.364 0.000 1.175 203 F CB 0.352 39.258 39.000 -0.156 0.000 1.561 203 F HN -0.012 nan 8.300 nan 0.000 0.593 204 P HA 0.198 nan 4.420 nan 0.000 0.225 204 P C 0.551 177.445 177.300 -0.677 0.000 1.830 204 P CA 0.206 62.292 63.100 -1.690 0.000 1.051 204 P CB 0.569 31.327 31.700 -1.569 0.000 1.929 205 G N 2.199 110.846 108.800 -0.256 0.000 2.432 205 G HA2 0.221 4.180 3.960 -0.002 0.000 0.257 205 G HA3 0.221 4.180 3.960 -0.002 0.000 0.257 205 G C 0.440 175.489 174.900 0.248 0.000 1.238 205 G CA -0.430 44.684 45.100 0.023 0.000 0.838 205 G HN 0.329 nan 8.290 nan 0.000 0.547 206 D N -1.170 119.322 120.400 0.152 0.000 2.440 206 D HA 0.145 4.783 4.640 -0.002 0.000 0.216 206 D C 0.671 177.036 176.300 0.108 0.000 1.150 206 D CA 0.162 54.274 54.000 0.186 0.000 0.832 206 D CB 0.132 41.030 40.800 0.163 0.000 0.992 206 D HN 0.440 nan 8.370 nan 0.000 0.502 207 S N -1.670 114.062 115.700 0.053 0.000 2.636 207 S HA 0.278 4.747 4.470 -0.002 0.000 0.268 207 S C 0.416 174.991 174.600 -0.042 0.000 1.159 207 S CA -0.838 57.367 58.200 0.009 0.000 0.815 207 S CB 1.350 64.534 63.200 -0.027 0.000 1.130 207 S HN -0.127 nan 8.310 nan 0.000 0.471 208 E N -0.368 119.794 120.200 -0.064 0.000 2.150 208 E HA -0.039 4.310 4.350 -0.002 0.000 0.193 208 E C 1.412 177.877 176.600 -0.225 0.000 0.985 208 E CA 1.034 57.371 56.400 -0.104 0.000 0.814 208 E CB -0.189 29.466 29.700 -0.074 0.000 0.752 208 E HN 0.513 nan 8.360 nan 0.000 0.466 209 I N 1.231 121.632 120.570 -0.283 0.000 2.480 209 I HA -0.161 4.008 4.170 -0.002 0.000 0.251 209 I C 1.790 177.523 176.117 -0.641 0.000 1.124 209 I CA 1.156 62.123 61.300 -0.555 0.000 1.444 209 I CB 0.009 37.692 38.000 -0.529 0.000 1.098 209 I HN -0.069 nan 8.210 nan 0.000 0.428 210 D N -0.331 119.873 120.400 -0.327 0.000 2.123 210 D HA -0.283 4.355 4.640 -0.002 0.000 0.196 210 D C 2.139 178.323 176.300 -0.195 0.000 0.992 210 D CA 1.367 55.252 54.000 -0.191 0.000 0.833 210 D CB 0.002 40.756 40.800 -0.076 0.000 0.954 210 D HN 0.317 nan 8.370 nan 0.000 0.455 211 Q N -0.480 119.210 119.800 -0.182 0.000 2.050 211 Q HA -0.084 4.255 4.340 -0.002 0.000 0.202 211 Q C 1.998 177.817 176.000 -0.302 0.000 0.980 211 Q CA 1.031 56.736 55.803 -0.163 0.000 0.840 211 Q CB -0.619 28.072 28.738 -0.078 0.000 0.898 211 Q HN 0.302 nan 8.270 nan 0.000 0.424 212 L N -0.403 120.563 121.223 -0.428 0.000 2.042 212 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 212 L C 1.994 178.331 176.870 -0.889 0.000 1.076 212 L CA 1.727 56.142 54.840 -0.708 0.000 0.749 212 L CB -0.855 40.723 42.059 -0.801 0.000 0.893 212 L HN 0.298 nan 8.230 nan 0.000 0.432 213 F N -0.394 119.102 119.950 -0.757 0.000 2.259 213 F HA -0.071 4.454 4.527 -0.002 0.000 0.298 213 F C 2.617 178.043 175.800 -0.622 0.000 1.088 213 F CA 0.743 58.356 58.000 -0.646 0.000 1.358 213 F CB -0.946 37.874 39.000 -0.299 0.000 1.040 213 F HN 0.115 nan 8.300 nan 0.000 0.505 214 R N 0.094 120.437 120.500 -0.262 0.000 2.092 214 R HA -0.114 4.225 4.340 -0.002 0.000 0.231 214 R C 2.252 178.409 176.300 -0.238 0.000 1.119 214 R CA 1.223 57.186 56.100 -0.229 0.000 0.970 214 R CB -0.398 29.824 30.300 -0.129 0.000 0.864 214 R HN 0.244 nan 8.270 nan 0.000 0.440 215 I N -0.024 120.292 120.570 -0.423 0.000 2.142 215 I HA -0.286 3.882 4.170 -0.002 0.000 0.240 215 I C 1.779 177.935 176.117 0.065 0.000 1.078 215 I CA 1.164 62.138 61.300 -0.543 0.000 1.343 215 I CB -0.307 37.429 38.000 -0.439 0.000 1.046 215 I HN 0.045 nan 8.210 nan 0.000 0.405 216 F N 1.175 121.101 119.950 -0.040 0.000 2.095 216 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 216 F C 2.705 178.470 175.800 -0.060 0.000 1.104 216 F CA 1.260 59.320 58.000 0.100 0.000 1.232 216 F CB -1.375 37.754 39.000 0.214 0.000 0.987 216 F HN 0.001 nan 8.300 nan 0.000 0.475 217 R N -0.521 119.778 120.500 -0.335 0.000 2.117 217 R HA -0.165 4.174 4.340 -0.002 0.000 0.243 217 R C 2.093 178.319 176.300 -0.123 0.000 1.143 217 R CA 2.089 57.873 56.100 -0.526 0.000 0.968 217 R CB -0.478 29.367 30.300 -0.759 0.000 0.863 217 R HN 0.252 nan 8.270 nan 0.000 0.444 218 T N 0.050 114.604 114.554 0.001 0.000 2.901 218 T HA 0.014 4.363 4.350 -0.002 0.000 0.252 218 T C 1.158 175.933 174.700 0.125 0.000 1.035 218 T CA 0.562 62.703 62.100 0.068 0.000 1.142 218 T CB 0.134 69.129 68.868 0.211 0.000 0.869 218 T HN 0.006 nan 8.240 nan 0.000 0.442 219 L N 0.393 121.749 121.223 0.222 0.000 2.616 219 L HA 0.433 4.771 4.340 -0.002 0.000 0.229 219 L C 1.216 178.316 176.870 0.383 0.000 1.110 219 L CA 0.470 55.473 54.840 0.272 0.000 0.884 219 L CB -0.980 41.179 42.059 0.167 0.000 1.115 219 L HN 0.460 nan 8.230 nan 0.000 0.481 220 G N -0.291 108.722 108.800 0.354 0.000 2.719 220 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.686 220 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.686 220 G C -0.088 174.983 174.900 0.284 0.000 1.201 220 G CA -0.520 44.775 45.100 0.325 0.000 0.768 220 G HN -0.016 nan 8.290 nan 0.000 0.629 221 T N 4.976 119.617 114.554 0.146 0.000 2.867 221 T HA 0.424 4.773 4.350 -0.002 0.000 0.297 221 T C -1.203 173.307 174.700 -0.317 0.000 0.989 221 T CA 0.421 62.357 62.100 -0.273 0.000 1.159 221 T CB 0.852 69.632 68.868 -0.147 0.000 0.928 221 T HN 0.633 nan 8.240 nan 0.000 0.538 222 P HA 0.346 nan 4.420 nan 0.000 0.274 222 P C -0.910 176.265 177.300 -0.209 0.000 1.231 222 P CA -0.387 62.421 63.100 -0.487 0.000 0.790 222 P CB 0.778 32.026 31.700 -0.753 0.000 0.951 223 D N -1.021 119.319 120.400 -0.101 0.000 2.752 223 D HA 0.143 4.782 4.640 -0.002 0.000 0.313 223 D C 0.704 176.963 176.300 -0.068 0.000 1.225 223 D CA -0.592 53.355 54.000 -0.088 0.000 0.976 223 D CB 0.046 40.823 40.800 -0.038 0.000 1.443 223 D HN 0.113 nan 8.370 nan 0.000 0.515 224 E N -0.379 119.769 120.200 -0.087 0.000 2.265 224 E HA -0.057 4.292 4.350 -0.002 0.000 0.196 224 E C 1.952 178.559 176.600 0.012 0.000 0.996 224 E CA 0.605 56.970 56.400 -0.058 0.000 0.832 224 E CB -0.091 29.562 29.700 -0.078 0.000 0.756 224 E HN 0.347 nan 8.360 nan 0.000 0.491 225 V N 1.260 121.188 119.914 0.022 0.000 2.270 225 V HA -0.209 3.910 4.120 -0.002 0.000 0.245 225 V C 2.618 178.757 176.094 0.076 0.000 1.043 225 V CA 1.918 64.243 62.300 0.042 0.000 1.014 225 V CB -0.707 31.140 31.823 0.040 0.000 0.645 225 V HN 0.249 nan 8.190 nan 0.000 0.447 226 V N -4.706 115.274 119.914 0.111 0.000 3.052 226 V HA 0.066 4.184 4.120 -0.002 0.000 0.254 226 V C 0.769 177.008 176.094 0.242 0.000 1.100 226 V CA 0.478 62.873 62.300 0.158 0.000 1.112 226 V CB -0.002 31.945 31.823 0.207 0.000 0.738 226 V HN 0.606 nan 8.190 nan 0.000 0.469 227 W N 2.484 123.784 121.300 0.000 0.000 2.330 227 W HA 0.602 5.261 4.660 -0.002 0.000 0.286 227 W C -3.332 173.164 176.519 -0.039 0.000 1.019 227 W CA -3.385 53.961 57.345 0.001 0.000 1.485 227 W CB 0.748 30.201 29.460 -0.012 0.000 1.457 227 W HN 0.097 nan 8.180 nan 0.000 0.359 228 P HA 0.192 nan 4.420 nan 0.000 0.262 228 P C 0.929 178.256 177.300 0.044 0.000 1.182 228 P CA 2.579 65.739 63.100 0.100 0.000 0.761 228 P CB 0.685 32.447 31.700 0.104 0.000 0.795 229 G N 1.857 110.592 108.800 -0.109 0.000 2.217 229 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.246 229 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.246 229 G C 1.053 175.699 174.900 -0.423 0.000 0.990 229 G CA 0.156 45.148 45.100 -0.179 0.000 0.627 229 G HN 0.504 nan 8.290 nan 0.000 0.522 230 V N 1.920 121.417 119.914 -0.696 0.000 2.324 230 V HA -0.175 3.944 4.120 -0.002 0.000 0.250 230 V C 3.071 178.603 176.094 -0.935 0.000 1.060 230 V CA 4.063 65.725 62.300 -1.062 0.000 1.042 230 V CB -0.578 30.535 31.823 -1.183 0.000 0.650 230 V HN 1.150 nan 8.190 nan 0.000 0.450 231 T N -3.319 110.690 114.554 -0.907 0.000 3.113 231 T HA -0.028 4.321 4.350 -0.002 0.000 0.263 231 T C 1.445 175.805 174.700 -0.567 0.000 1.143 231 T CA 1.263 62.651 62.100 -1.187 0.000 1.090 231 T CB -0.179 68.258 68.868 -0.718 0.000 0.922 231 T HN 0.480 nan 8.240 nan 0.000 0.521 232 S N 0.716 116.192 115.700 -0.373 0.000 2.557 232 S HA 0.415 4.884 4.470 -0.002 0.000 0.223 232 S C 0.564 175.095 174.600 -0.114 0.000 0.969 232 S CA -0.451 57.642 58.200 -0.179 0.000 0.927 232 S CB -0.216 62.903 63.200 -0.135 0.000 0.806 232 S HN 0.506 nan 8.310 nan 0.000 0.489 233 M N 1.766 121.281 119.600 -0.143 0.000 2.240 233 M HA 0.189 4.668 4.480 -0.002 0.000 0.333 233 M C -1.680 174.640 176.300 0.033 0.000 1.110 233 M CA -1.851 53.420 55.300 -0.049 0.000 1.173 233 M CB -0.147 32.402 32.600 -0.086 0.000 1.458 233 M HN -0.169 nan 8.290 nan 0.000 0.458 234 P HA -0.173 nan 4.420 nan 0.000 0.216 234 P C 0.244 177.576 177.300 0.052 0.000 1.153 234 P CA 1.474 64.599 63.100 0.042 0.000 0.858 234 P CB 0.177 31.901 31.700 0.040 0.000 0.789 235 D N -3.694 116.756 120.400 0.085 0.000 2.395 235 D HA 0.037 4.675 4.640 -0.002 0.000 0.213 235 D C 0.210 176.581 176.300 0.118 0.000 1.110 235 D CA -0.277 53.777 54.000 0.089 0.000 0.835 235 D CB -0.326 40.539 40.800 0.108 0.000 0.965 235 D HN 0.200 nan 8.370 nan 0.000 0.505 236 Y N 2.427 122.727 120.300 0.001 0.000 2.511 236 Y HA 0.110 4.659 4.550 -0.002 0.000 0.332 236 Y C -0.016 175.661 175.900 -0.371 0.000 1.177 236 Y CA 0.089 58.143 58.100 -0.076 0.000 1.422 236 Y CB 0.477 38.885 38.460 -0.088 0.000 1.271 236 Y HN -0.370 nan 8.280 nan 0.000 0.550 237 K N 7.451 126.787 120.400 -1.773 0.000 2.471 237 K HA 0.259 4.578 4.320 -0.002 0.000 0.252 237 K C -2.427 173.386 176.600 -1.311 0.000 0.938 237 K CA -1.907 53.626 56.287 -1.258 0.000 0.796 237 K CB 1.701 33.556 32.500 -1.076 0.000 1.161 237 K HN 0.366 nan 8.250 nan 0.000 0.425 238 P HA -0.164 nan 4.420 nan 0.000 0.219 238 P C 1.009 178.167 177.300 -0.236 0.000 1.146 238 P CA 1.227 64.195 63.100 -0.220 0.000 0.808 238 P CB 0.264 31.925 31.700 -0.065 0.000 0.779 239 S N -2.461 113.071 115.700 -0.281 0.000 2.607 239 S HA -0.018 4.450 4.470 -0.002 0.000 0.224 239 S C 0.592 175.164 174.600 -0.047 0.000 0.969 239 S CA -0.163 57.947 58.200 -0.150 0.000 0.927 239 S CB -1.211 61.923 63.200 -0.109 0.000 0.772 239 S HN -0.136 nan 8.310 nan 0.000 0.533 240 F N 3.626 123.503 119.950 -0.122 0.000 2.629 240 F HA 0.289 4.815 4.527 -0.001 0.000 0.377 240 F C -1.938 173.723 175.800 -0.231 0.000 1.101 240 F CA -2.524 55.444 58.000 -0.053 0.000 1.301 240 F CB -0.842 38.181 39.000 0.039 0.000 1.062 240 F HN 0.069 nan 8.300 nan 0.000 0.583 241 P HA 0.060 nan 4.420 nan 0.000 0.269 241 P C -0.939 175.982 177.300 -0.632 0.000 1.209 241 P CA -0.121 62.560 63.100 -0.698 0.000 0.776 241 P CB 0.402 31.212 31.700 -1.483 0.000 0.876 242 K N 2.614 122.710 120.400 -0.507 0.000 2.300 242 K HA 0.228 4.546 4.320 -0.002 0.000 0.264 242 K C -0.527 175.929 176.600 -0.241 0.000 1.083 242 K CA -0.301 55.831 56.287 -0.258 0.000 0.958 242 K CB 0.640 33.056 32.500 -0.140 0.000 1.318 242 K HN 0.479 nan 8.250 nan 0.000 0.448 243 W N 1.303 122.588 121.300 -0.024 0.000 2.381 243 W HA 0.392 5.051 4.660 -0.002 0.000 0.329 243 W C 0.407 176.942 176.519 0.027 0.000 1.157 243 W CA -1.054 56.293 57.345 0.004 0.000 1.240 243 W CB 1.229 30.707 29.460 0.029 0.000 1.199 243 W HN 0.448 nan 8.180 nan 0.000 0.579 244 A N 3.340 126.319 122.820 0.266 0.000 2.354 244 A HA 0.387 4.706 4.320 -0.002 0.000 0.269 244 A C 0.307 178.005 177.584 0.189 0.000 1.109 244 A CA -0.573 51.572 52.037 0.180 0.000 0.800 244 A CB 0.373 19.449 19.000 0.125 0.000 1.045 244 A HN 0.683 nan 8.150 nan 0.000 0.489 245 R N 1.773 122.377 120.500 0.174 0.000 2.543 245 R HA 0.177 4.515 4.340 -0.002 0.000 0.277 245 R C 0.191 176.566 176.300 0.125 0.000 1.074 245 R CA -0.041 56.164 56.100 0.175 0.000 1.076 245 R CB 0.435 30.858 30.300 0.204 0.000 0.993 245 R HN 0.897 nan 8.270 nan 0.000 0.459 246 Q N 2.622 122.478 119.800 0.093 0.000 2.205 246 Q HA 0.188 4.527 4.340 -0.002 0.000 0.249 246 Q C -1.054 174.975 176.000 0.048 0.000 0.948 246 Q CA -0.898 54.933 55.803 0.046 0.000 0.895 246 Q CB 1.245 29.979 28.738 -0.006 0.000 1.249 246 Q HN 0.498 nan 8.270 nan 0.000 0.458 247 D N 1.321 121.742 120.400 0.034 0.000 2.425 247 D HA 0.042 4.681 4.640 -0.002 0.000 0.247 247 D C 0.103 176.421 176.300 0.031 0.000 1.147 247 D CA -0.008 54.029 54.000 0.063 0.000 0.879 247 D CB 0.393 41.217 40.800 0.039 0.000 1.179 247 D HN 0.537 nan 8.370 nan 0.000 0.456 248 F N 1.325 121.247 119.950 -0.047 0.000 2.250 248 F HA -0.221 4.305 4.527 -0.002 0.000 0.301 248 F C 2.583 178.323 175.800 -0.100 0.000 1.077 248 F CA 1.245 59.193 58.000 -0.087 0.000 1.348 248 F CB -0.080 38.859 39.000 -0.101 0.000 1.040 248 F HN 0.361 nan 8.300 nan 0.000 0.509 249 S N -0.654 115.083 115.700 0.062 0.000 2.447 249 S HA -0.234 4.235 4.470 -0.002 0.000 0.233 249 S C 1.922 176.489 174.600 -0.055 0.000 1.006 249 S CA 1.200 59.401 58.200 0.002 0.000 0.957 249 S CB -0.466 62.739 63.200 0.008 0.000 0.773 249 S HN 0.476 nan 8.310 nan 0.000 0.507 250 K N 0.827 121.181 120.400 -0.078 0.000 2.305 250 K HA 0.191 4.510 4.320 -0.002 0.000 0.199 250 K C 1.608 178.103 176.600 -0.175 0.000 1.047 250 K CA 0.652 56.875 56.287 -0.105 0.000 0.976 250 K CB -0.002 32.447 32.500 -0.085 0.000 0.765 250 K HN 0.279 nan 8.250 nan 0.000 0.474 251 V N 0.565 120.321 119.914 -0.264 0.000 2.446 251 V HA -0.083 4.036 4.120 -0.002 0.000 0.244 251 V C 1.369 177.249 176.094 -0.356 0.000 1.039 251 V CA 1.370 63.431 62.300 -0.398 0.000 1.045 251 V CB 0.775 32.165 31.823 -0.722 0.000 0.681 251 V HN 0.363 nan 8.190 nan 0.000 0.459 252 V N -1.941 117.799 119.914 -0.290 0.000 2.778 252 V HA 0.458 4.577 4.120 -0.002 0.000 0.356 252 V C -2.538 173.455 176.094 -0.169 0.000 1.283 252 V CA -1.867 60.283 62.300 -0.249 0.000 1.247 252 V CB 0.012 31.652 31.823 -0.304 0.000 1.408 252 V HN 0.316 nan 8.190 nan 0.000 0.620 253 P HA 0.318 nan 4.420 nan 0.000 0.269 253 P C -2.380 174.867 177.300 -0.088 0.000 1.209 253 P CA -0.812 62.232 63.100 -0.092 0.000 0.776 253 P CB 0.614 32.268 31.700 -0.077 0.000 0.876 254 P HA 0.222 nan 4.420 nan 0.000 0.270 254 P C -0.171 177.113 177.300 -0.027 0.000 1.754 254 P CA -0.620 62.457 63.100 -0.039 0.000 1.202 254 P CB 0.158 31.843 31.700 -0.025 0.000 1.592 255 L N 2.435 123.626 121.223 -0.053 0.000 2.540 255 L HA 0.049 4.388 4.340 -0.002 0.000 0.276 255 L C 0.468 177.327 176.870 -0.019 0.000 1.212 255 L CA 0.404 55.218 54.840 -0.043 0.000 0.893 255 L CB -0.223 41.743 42.059 -0.154 0.000 1.138 255 L HN 0.087 nan 8.230 nan 0.000 0.491 256 D N 1.865 122.288 120.400 0.039 0.000 2.384 256 D HA 0.041 4.679 4.640 -0.002 0.000 0.244 256 D C 0.766 177.076 176.300 0.016 0.000 1.251 256 D CA -0.133 53.895 54.000 0.046 0.000 0.961 256 D CB 0.446 41.304 40.800 0.098 0.000 1.116 256 D HN 0.621 nan 8.370 nan 0.000 0.484 257 E N -0.388 119.827 120.200 0.024 0.000 2.150 257 E HA -0.188 4.160 4.350 -0.002 0.000 0.193 257 E C 1.023 177.632 176.600 0.016 0.000 0.985 257 E CA 1.355 57.759 56.400 0.006 0.000 0.814 257 E CB -0.253 29.455 29.700 0.013 0.000 0.752 257 E HN 0.462 nan 8.360 nan 0.000 0.466 258 D N -0.294 120.155 120.400 0.083 0.000 2.092 258 D HA -0.137 4.502 4.640 -0.002 0.000 0.193 258 D C 1.875 178.131 176.300 -0.074 0.000 0.994 258 D CA 1.653 55.757 54.000 0.174 0.000 0.828 258 D CB -0.814 40.178 40.800 0.319 0.000 0.963 258 D HN 0.393 nan 8.370 nan 0.000 0.450 259 G N 1.009 109.625 108.800 -0.305 0.000 2.446 259 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.217 259 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.217 259 G C 1.689 176.311 174.900 -0.464 0.000 1.168 259 G CA 0.684 45.262 45.100 -0.870 0.000 0.771 259 G HN 0.258 nan 8.290 nan 0.000 0.551 260 R N 0.290 120.627 120.500 -0.271 0.000 2.092 260 R HA 0.008 4.347 4.340 -0.002 0.000 0.231 260 R C 2.872 178.993 176.300 -0.299 0.000 1.119 260 R CA 1.218 57.184 56.100 -0.223 0.000 0.970 260 R CB -0.634 29.611 30.300 -0.093 0.000 0.864 260 R HN 0.408 nan 8.270 nan 0.000 0.440 261 S N 1.464 117.041 115.700 -0.205 0.000 2.353 261 S HA -0.160 4.309 4.470 -0.002 0.000 0.222 261 S C 1.975 176.444 174.600 -0.219 0.000 1.035 261 S CA 1.265 59.379 58.200 -0.143 0.000 1.025 261 S CB -0.211 63.027 63.200 0.062 0.000 0.902 261 S HN 0.251 nan 8.310 nan 0.000 0.440 262 L N 1.405 122.381 121.223 -0.412 0.000 2.012 262 L HA 0.018 4.356 4.340 -0.002 0.000 0.210 262 L C 2.255 178.936 176.870 -0.316 0.000 1.073 262 L CA 2.028 56.519 54.840 -0.582 0.000 0.748 262 L CB -1.078 40.429 42.059 -0.920 0.000 0.891 262 L HN 0.489 nan 8.230 nan 0.000 0.431 263 L N -0.833 120.237 121.223 -0.255 0.000 2.042 263 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 263 L C 2.740 179.391 176.870 -0.365 0.000 1.076 263 L CA 2.184 56.913 54.840 -0.186 0.000 0.749 263 L CB -1.067 40.859 42.059 -0.221 0.000 0.893 263 L HN 0.513 nan 8.230 nan 0.000 0.432 264 S N -1.157 114.154 115.700 -0.647 0.000 2.387 264 S HA -0.277 4.192 4.470 -0.002 0.000 0.230 264 S C 1.933 176.096 174.600 -0.728 0.000 1.035 264 S CA 1.807 59.471 58.200 -0.893 0.000 1.014 264 S CB -0.304 62.355 63.200 -0.902 0.000 0.836 264 S HN 0.725 nan 8.310 nan 0.000 0.466 265 Q N -0.458 118.996 119.800 -0.576 0.000 2.311 265 Q HA 0.132 4.470 4.340 -0.002 0.000 0.203 265 Q C 2.084 177.881 176.000 -0.338 0.000 0.954 265 Q CA 0.975 56.414 55.803 -0.606 0.000 0.885 265 Q CB -0.127 28.487 28.738 -0.207 0.000 0.963 265 Q HN 0.622 nan 8.270 nan 0.000 0.471 266 M N -0.165 119.297 119.600 -0.230 0.000 2.492 266 M HA -0.023 4.456 4.480 -0.002 0.000 0.262 266 M C 1.273 177.497 176.300 -0.127 0.000 1.090 266 M CA 0.961 56.201 55.300 -0.099 0.000 1.110 266 M CB 0.368 32.935 32.600 -0.055 0.000 1.407 266 M HN 0.124 nan 8.290 nan 0.000 0.470 267 L N -1.456 119.611 121.223 -0.259 0.000 2.769 267 L HA 0.188 4.527 4.340 -0.002 0.000 0.240 267 L C 0.010 176.846 176.870 -0.055 0.000 1.163 267 L CA -0.313 54.330 54.840 -0.329 0.000 0.962 267 L CB -0.388 41.467 42.059 -0.339 0.000 1.258 267 L HN 0.221 nan 8.230 nan 0.000 0.513 268 H N -1.099 117.979 119.070 0.013 0.000 3.094 268 H HA -0.109 4.446 4.556 -0.002 0.000 0.320 268 H C 0.604 175.965 175.328 0.055 0.000 1.000 268 H CA -0.000 56.062 56.048 0.024 0.000 1.413 268 H CB 0.762 30.529 29.762 0.008 0.000 1.405 268 H HN 0.027 nan 8.280 nan 0.000 0.586 269 Y N 0.917 121.309 120.300 0.154 0.000 2.097 269 Y HA -0.228 4.321 4.550 -0.002 0.000 0.282 269 Y C 1.530 176.867 175.900 -0.937 0.000 1.152 269 Y CA 1.514 59.468 58.100 -0.244 0.000 1.136 269 Y CB -0.133 38.304 38.460 -0.038 0.000 0.975 269 Y HN 0.655 nan 8.280 nan 0.000 0.498 270 D N 0.586 120.660 120.400 -0.544 0.000 2.382 270 D HA 0.003 4.641 4.640 -0.002 0.000 0.259 270 D C -1.925 174.154 176.300 -0.369 0.000 1.224 270 D CA -1.718 51.833 54.000 -0.749 0.000 0.894 270 D CB 1.171 41.824 40.800 -0.245 0.000 1.127 270 D HN 0.041 nan 8.370 nan 0.000 0.487 271 P HA -0.122 nan 4.420 nan 0.000 0.217 271 P C 0.349 177.650 177.300 0.003 0.000 1.148 271 P CA 1.201 64.254 63.100 -0.078 0.000 0.828 271 P CB 0.209 31.922 31.700 0.020 0.000 0.783 272 N N -1.326 117.376 118.700 0.003 0.000 2.463 272 N HA -0.003 4.736 4.740 -0.002 0.000 0.181 272 N C 1.354 176.879 175.510 0.024 0.000 1.078 272 N CA 0.562 53.631 53.050 0.031 0.000 0.902 272 N CB -0.101 38.415 38.487 0.048 0.000 0.970 272 N HN 0.180 nan 8.380 nan 0.000 0.451 273 K N 0.090 120.491 120.400 0.001 0.000 2.348 273 K HA 0.133 4.451 4.320 -0.002 0.000 0.194 273 K C 0.439 177.119 176.600 0.133 0.000 1.052 273 K CA -0.217 56.067 56.287 -0.004 0.000 1.004 273 K CB 0.500 32.897 32.500 -0.171 0.000 0.873 273 K HN 0.042 nan 8.250 nan 0.000 0.523 274 R N 2.136 122.728 120.500 0.152 0.000 2.583 274 R HA 0.015 4.353 4.340 -0.002 0.000 0.274 274 R C 0.020 176.416 176.300 0.160 0.000 0.998 274 R CA 0.054 56.275 56.100 0.202 0.000 1.081 274 R CB 0.200 30.594 30.300 0.157 0.000 0.940 274 R HN 0.119 nan 8.270 nan 0.000 0.413 275 I N 3.051 123.706 120.570 0.141 0.000 2.692 275 I HA -0.060 4.109 4.170 -0.002 0.000 0.284 275 I C 0.380 176.570 176.117 0.121 0.000 1.159 275 I CA 0.405 61.779 61.300 0.123 0.000 1.423 275 I CB 0.808 38.869 38.000 0.102 0.000 1.380 275 I HN 0.799 nan 8.210 nan 0.000 0.580 276 S N 5.720 121.492 115.700 0.120 0.000 2.632 276 S HA 0.424 4.893 4.470 -0.002 0.000 0.267 276 S C 0.998 175.678 174.600 0.132 0.000 1.276 276 S CA -0.176 58.102 58.200 0.130 0.000 0.998 276 S CB 1.695 64.962 63.200 0.112 0.000 0.953 276 S HN 0.804 nan 8.310 nan 0.000 0.547 277 A N 1.559 124.470 122.820 0.152 0.000 1.877 277 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 277 A C 2.180 179.795 177.584 0.052 0.000 1.186 277 A CA 1.851 53.939 52.037 0.086 0.000 0.620 277 A CB -1.015 18.010 19.000 0.041 0.000 0.822 277 A HN 0.947 nan 8.150 nan 0.000 0.443 278 K N -0.492 119.947 120.400 0.066 0.000 2.057 278 K HA -0.093 4.226 4.320 -0.002 0.000 0.207 278 K C 2.132 178.782 176.600 0.083 0.000 1.049 278 K CA 1.239 57.558 56.287 0.054 0.000 0.931 278 K CB -0.312 32.223 32.500 0.058 0.000 0.714 278 K HN 0.390 nan 8.250 nan 0.000 0.440 279 A N 0.714 123.596 122.820 0.104 0.000 1.969 279 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 279 A C 2.229 179.924 177.584 0.185 0.000 1.169 279 A CA 1.669 53.784 52.037 0.129 0.000 0.635 279 A CB -0.616 18.456 19.000 0.121 0.000 0.810 279 A HN 0.456 nan 8.150 nan 0.000 0.445 280 A N -0.142 122.788 122.820 0.183 0.000 1.969 280 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 280 A C 2.068 179.888 177.584 0.393 0.000 1.169 280 A CA 1.337 53.534 52.037 0.266 0.000 0.635 280 A CB -0.550 18.569 19.000 0.198 0.000 0.810 280 A HN 0.475 nan 8.150 nan 0.000 0.445 281 L N -0.900 120.444 121.223 0.202 0.000 2.191 281 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 281 L C 2.770 179.871 176.870 0.385 0.000 1.103 281 L CA 0.932 55.867 54.840 0.158 0.000 0.769 281 L CB -0.363 41.664 42.059 -0.053 0.000 0.908 281 L HN 0.424 nan 8.230 nan 0.000 0.438 282 A N -2.081 120.924 122.820 0.308 0.000 2.208 282 A HA -0.084 4.235 4.320 -0.002 0.000 0.209 282 A C 1.037 178.800 177.584 0.298 0.000 1.161 282 A CA 0.021 52.216 52.037 0.264 0.000 0.782 282 A CB -0.670 18.429 19.000 0.166 0.000 0.816 282 A HN 0.329 nan 8.150 nan 0.000 0.477 283 H N 0.515 119.777 119.070 0.319 0.000 2.815 283 H HA 0.101 4.655 4.556 -0.002 0.000 0.350 283 H C -1.764 173.673 175.328 0.182 0.000 1.080 283 H CA -1.229 54.952 56.048 0.221 0.000 1.433 283 H CB 1.153 31.034 29.762 0.197 0.000 1.432 283 H HN 0.003 nan 8.280 nan 0.000 0.592 284 P HA -0.178 nan 4.420 nan 0.000 0.219 284 P C 1.453 178.846 177.300 0.156 0.000 1.146 284 P CA 0.825 63.931 63.100 0.010 0.000 0.808 284 P CB -0.220 31.408 31.700 -0.119 0.000 0.779 285 F N -0.408 119.629 119.950 0.145 0.000 2.214 285 F HA -0.198 4.328 4.527 -0.002 0.000 0.302 285 F C 1.304 176.882 175.800 -0.370 0.000 1.063 285 F CA 1.454 59.332 58.000 -0.202 0.000 1.319 285 F CB -0.643 38.053 39.000 -0.507 0.000 1.046 285 F HN -0.157 nan 8.300 nan 0.000 0.505 286 F N -0.592 119.421 119.950 0.104 0.000 2.660 286 F HA 0.171 4.697 4.527 -0.002 0.000 0.302 286 F C 2.012 177.706 175.800 -0.176 0.000 1.103 286 F CA -0.068 57.854 58.000 -0.129 0.000 1.340 286 F CB -0.940 38.057 39.000 -0.005 0.000 1.048 286 F HN -0.064 nan 8.300 nan 0.000 0.551 287 Q N 0.986 120.794 119.800 0.013 0.000 2.124 287 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 287 Q C 1.155 177.114 176.000 -0.068 0.000 0.977 287 Q CA 1.871 57.667 55.803 -0.011 0.000 0.850 287 Q CB -0.035 28.697 28.738 -0.011 0.000 0.901 287 Q HN 0.382 nan 8.270 nan 0.000 0.429 288 D N -1.162 119.172 120.400 -0.111 0.000 2.525 288 D HA 0.033 4.672 4.640 -0.002 0.000 0.229 288 D C -0.132 176.066 176.300 -0.170 0.000 1.202 288 D CA -0.313 53.611 54.000 -0.126 0.000 0.828 288 D CB -0.295 40.438 40.800 -0.113 0.000 1.008 288 D HN 0.039 nan 8.370 nan 0.000 0.493 289 V N 1.294 121.082 119.914 -0.211 0.000 2.763 289 V HA 0.348 4.467 4.120 -0.002 0.000 0.306 289 V C 0.438 176.400 176.094 -0.220 0.000 1.059 289 V CA 0.884 63.028 62.300 -0.259 0.000 1.138 289 V CB 0.836 32.396 31.823 -0.438 0.000 0.940 289 V HN 0.640 nan 8.190 nan 0.000 0.489 290 T N 3.128 117.581 114.554 -0.169 0.000 2.716 290 T HA 0.482 4.830 4.350 -0.002 0.000 0.286 290 T C -0.617 174.030 174.700 -0.088 0.000 1.052 290 T CA -0.880 61.149 62.100 -0.118 0.000 1.024 290 T CB 1.581 70.394 68.868 -0.093 0.000 1.349 290 T HN 0.632 nan 8.240 nan 0.000 0.525 291 K N 1.974 122.339 120.400 -0.058 0.000 2.499 291 K HA 0.449 4.768 4.320 -0.002 0.000 0.215 291 K C -2.557 174.018 176.600 -0.042 0.000 1.041 291 K CA -1.764 54.504 56.287 -0.033 0.000 1.031 291 K CB 0.239 32.736 32.500 -0.005 0.000 1.479 291 K HN 0.410 nan 8.250 nan 0.000 0.518 292 P HA 0.056 nan 4.420 nan 0.000 0.274 292 P C -0.885 176.380 177.300 -0.058 0.000 1.256 292 P CA -0.719 62.343 63.100 -0.064 0.000 0.795 292 P CB 0.761 32.415 31.700 -0.077 0.000 1.038 293 V N -2.151 117.733 119.914 -0.050 0.000 2.435 293 V HA 0.610 4.729 4.120 -0.002 0.000 0.290 293 V C -2.233 173.840 176.094 -0.034 0.000 1.030 293 V CA -2.223 60.051 62.300 -0.044 0.000 0.881 293 V CB 0.759 32.553 31.823 -0.048 0.000 0.983 293 V HN 0.474 nan 8.190 nan 0.000 0.445 294 P HA 0.229 nan 4.420 nan 0.000 0.274 294 P C -0.848 176.509 177.300 0.096 0.000 1.246 294 P CA -0.101 63.034 63.100 0.057 0.000 0.795 294 P CB 0.484 32.109 31.700 -0.125 0.000 1.006 295 H N 1.540 120.698 119.070 0.147 0.000 2.690 295 H HA 0.358 4.913 4.556 -0.002 0.000 0.289 295 H C -0.651 174.774 175.328 0.162 0.000 1.089 295 H CA -0.368 55.751 56.048 0.118 0.000 1.299 295 H CB -0.110 29.715 29.762 0.105 0.000 1.405 295 H HN 0.145 nan 8.280 nan 0.000 0.463 296 L N 4.194 125.587 121.223 0.284 0.000 2.325 296 L HA 0.382 4.721 4.340 -0.002 0.000 0.278 296 L C 0.461 177.425 176.870 0.156 0.000 1.023 296 L CA -0.497 54.453 54.840 0.183 0.000 0.811 296 L CB 1.495 43.592 42.059 0.063 0.000 1.249 296 L HN 0.513 nan 8.230 nan 0.000 0.431 297 R N 3.495 124.069 120.500 0.122 0.000 2.423 297 R HA 0.564 4.903 4.340 -0.002 0.000 0.293 297 R C -0.921 175.421 176.300 0.069 0.000 1.196 297 R CA -0.315 55.833 56.100 0.079 0.000 1.262 297 R CB 0.081 30.413 30.300 0.054 0.000 1.116 297 R HN 0.596 nan 8.270 nan 0.000 0.566 298 L N 0.000 121.253 121.223 0.049 0.000 2.949 298 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 298 L CA 0.000 54.869 54.840 0.048 0.000 0.813 298 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502