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 1sw7_1_B DATA FIRST_RESID 4 DATA SEQUENCE RKFFVGGNWK MNGDKKSLGE LIHTLNGAKL SADTEVVCGA PSIYLDFARQ DATA SEQUENCE KLDAKIGVAA QNCYKVPKGA FTGEISPAMI KDIGAAWVIL GHSERRHVFG DATA SEQUENCE ESDELIGQKV AHALAEGLGV IACIGEKLDE REAGITEKVV FEQTKAIADN DATA SEQUENCE VKDWSKVVLA YEPVWAIGTG NSSTPQQAQE VHEKLRGWLK SHVSDAVAQS DATA SEQUENCE TRIIYGGSVT GGNCKELASQ HDVDGFLVGG ASLKPEFVDI INAKH 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.372 176.300 0.120 0.000 0.893 4 R CA 0.000 56.154 56.100 0.090 0.000 0.921 4 R CB 0.000 30.348 30.300 0.080 0.000 0.687 5 K N 3.306 123.789 120.400 0.138 0.000 2.258 5 K HA 0.212 4.532 4.320 -0.000 0.000 0.284 5 K C -0.508 176.225 176.600 0.221 0.000 1.051 5 K CA -0.363 56.026 56.287 0.171 0.000 0.923 5 K CB 0.551 33.148 32.500 0.162 0.000 1.046 5 K HN 0.370 nan 8.250 nan 0.000 0.474 6 F N 5.076 125.056 119.950 0.050 0.000 2.608 6 F HA 0.129 4.656 4.527 -0.000 0.000 0.380 6 F C -0.836 175.009 175.800 0.075 0.000 1.083 6 F CA 0.285 58.302 58.000 0.027 0.000 1.266 6 F CB 0.209 39.184 39.000 -0.042 0.000 1.076 6 F HN 0.457 nan 8.300 nan 0.000 0.574 7 F N 6.495 126.094 119.950 -0.584 0.000 2.518 7 F HA 0.630 5.157 4.527 -0.001 0.000 0.323 7 F C -1.734 173.716 175.800 -0.584 0.000 1.129 7 F CA -0.872 56.872 58.000 -0.426 0.000 0.920 7 F CB 1.380 40.221 39.000 -0.264 0.000 1.160 7 F HN 0.145 nan 8.300 nan 0.000 0.440 8 V N 5.490 124.981 119.914 -0.705 0.000 2.482 8 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 8 V C 0.093 175.963 176.094 -0.373 0.000 1.026 8 V CA -0.646 61.424 62.300 -0.384 0.000 0.856 8 V CB 1.397 33.029 31.823 -0.317 0.000 1.001 8 V HN 0.980 nan 8.190 nan 0.000 0.424 9 G N 2.648 111.409 108.800 -0.064 0.000 2.371 9 G HA2 0.629 4.588 3.960 -0.000 0.000 0.326 9 G HA3 0.629 4.588 3.960 -0.000 0.000 0.326 9 G C -0.062 174.944 174.900 0.177 0.000 1.127 9 G CA -0.445 44.651 45.100 -0.006 0.000 0.885 9 G HN 0.976 nan 8.290 nan 0.000 0.477 10 G N 0.530 109.376 108.800 0.077 0.000 2.422 10 G HA2 0.394 4.354 3.960 -0.000 0.000 0.317 10 G HA3 0.394 4.354 3.960 -0.000 0.000 0.317 10 G C -0.674 174.095 174.900 -0.218 0.000 1.210 10 G CA -0.607 44.413 45.100 -0.134 0.000 0.930 10 G HN 0.535 nan 8.290 nan 0.000 0.468 11 N N 2.457 121.095 118.700 -0.103 0.000 2.527 11 N HA 0.146 4.886 4.740 -0.000 0.000 0.236 11 N C 0.673 176.202 175.510 0.033 0.000 0.999 11 N CA -1.130 51.843 53.050 -0.128 0.000 0.935 11 N CB 0.523 38.941 38.487 -0.115 0.000 1.132 11 N HN 0.517 nan 8.380 nan 0.000 0.511 12 W N 3.531 124.750 121.300 -0.134 0.000 2.525 12 W HA 0.078 4.738 4.660 -0.000 0.000 0.259 12 W C 1.069 177.542 176.519 -0.076 0.000 1.253 12 W CA -0.211 57.067 57.345 -0.112 0.000 1.262 12 W CB -0.758 28.650 29.460 -0.086 0.000 1.122 12 W HN 0.522 nan 8.180 nan 0.000 0.607 13 K N -1.519 118.944 120.400 0.104 0.000 1.888 13 K HA -0.326 3.993 4.320 -0.000 0.000 0.330 13 K C 0.298 176.952 176.600 0.089 0.000 1.719 13 K CA 1.255 57.564 56.287 0.037 0.000 0.669 13 K CB -1.510 31.002 32.500 0.019 0.000 0.941 13 K HN 0.000 nan 8.250 nan 0.000 0.795 14 M N 2.607 122.251 119.600 0.074 0.000 3.422 14 M HA 0.105 4.585 4.480 -0.000 0.000 0.248 14 M C -1.119 175.235 176.300 0.090 0.000 1.433 14 M CA 0.134 55.486 55.300 0.087 0.000 1.592 14 M CB -0.384 32.258 32.600 0.071 0.000 1.078 14 M HN 0.280 nan 8.290 nan 0.000 0.578 15 N N 1.755 120.524 118.700 0.114 0.000 2.277 15 N HA 0.732 5.471 4.740 -0.000 0.000 0.286 15 N C -0.770 174.771 175.510 0.052 0.000 1.140 15 N CA -0.034 53.054 53.050 0.063 0.000 0.799 15 N CB 2.300 40.800 38.487 0.022 0.000 1.596 15 N HN 0.687 nan 8.380 nan 0.000 0.473 16 G N 1.204 109.992 108.800 -0.020 0.000 2.629 16 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.686 16 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.686 16 G C -1.585 173.223 174.900 -0.154 0.000 1.232 16 G CA -0.599 44.423 45.100 -0.131 0.000 0.803 16 G HN 0.783 nan 8.290 nan 0.000 0.638 17 D N -0.891 119.337 120.400 -0.287 0.000 2.714 17 D HA 0.577 5.217 4.640 -0.000 0.000 0.278 17 D C 1.239 177.164 176.300 -0.626 0.000 1.102 17 D CA -0.739 53.032 54.000 -0.381 0.000 1.108 17 D CB 0.680 41.414 40.800 -0.111 0.000 1.444 17 D HN 0.426 nan 8.370 nan 0.000 0.568 18 K N -0.490 119.552 120.400 -0.596 0.000 2.063 18 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 18 K C 1.757 178.147 176.600 -0.350 0.000 1.048 18 K CA 1.252 57.074 56.287 -0.775 0.000 0.928 18 K CB -0.089 31.999 32.500 -0.686 0.000 0.713 18 K HN 0.428 nan 8.250 nan 0.000 0.442 19 K N 1.010 121.283 120.400 -0.211 0.000 2.001 19 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 19 K C 2.289 178.834 176.600 -0.091 0.000 1.048 19 K CA 2.013 58.239 56.287 -0.101 0.000 0.932 19 K CB -0.090 32.361 32.500 -0.082 0.000 0.715 19 K HN 0.127 nan 8.250 nan 0.000 0.437 20 S N 0.805 116.423 115.700 -0.137 0.000 2.387 20 S HA -0.081 4.389 4.470 -0.000 0.000 0.226 20 S C 2.133 176.627 174.600 -0.177 0.000 1.026 20 S CA 0.807 58.923 58.200 -0.139 0.000 0.972 20 S CB -0.548 62.564 63.200 -0.148 0.000 0.814 20 S HN 0.329 nan 8.310 nan 0.000 0.477 21 L N 1.465 122.556 121.223 -0.221 0.000 2.093 21 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 21 L C 3.012 179.867 176.870 -0.025 0.000 1.085 21 L CA 1.085 55.780 54.840 -0.241 0.000 0.755 21 L CB -1.247 40.685 42.059 -0.212 0.000 0.904 21 L HN 0.535 nan 8.230 nan 0.000 0.435 22 G N -0.268 108.629 108.800 0.162 0.000 2.450 22 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 22 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 22 G C 1.444 176.386 174.900 0.070 0.000 1.130 22 G CA 0.636 45.858 45.100 0.204 0.000 0.760 22 G HN 0.422 nan 8.290 nan 0.000 0.557 23 E N -0.436 119.773 120.200 0.015 0.000 2.046 23 E HA -0.035 4.315 4.350 -0.000 0.000 0.190 23 E C 2.377 178.981 176.600 0.006 0.000 0.982 23 E CA 0.599 57.011 56.400 0.020 0.000 0.800 23 E CB -0.192 29.497 29.700 -0.018 0.000 0.756 23 E HN 0.330 nan 8.360 nan 0.000 0.449 24 L N 1.444 122.609 121.223 -0.097 0.000 2.012 24 L HA -0.187 4.152 4.340 -0.000 0.000 0.210 24 L C 1.964 178.786 176.870 -0.081 0.000 1.073 24 L CA 1.675 56.417 54.840 -0.162 0.000 0.748 24 L CB -0.455 41.366 42.059 -0.398 0.000 0.891 24 L HN 0.118 nan 8.230 nan 0.000 0.431 25 I N -1.015 119.526 120.570 -0.049 0.000 2.202 25 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 25 I C 2.556 178.711 176.117 0.064 0.000 1.091 25 I CA 1.464 62.786 61.300 0.037 0.000 1.368 25 I CB -0.441 37.579 38.000 0.034 0.000 1.058 25 I HN 0.458 nan 8.210 nan 0.000 0.410 26 H N 0.777 119.836 119.070 -0.018 0.000 2.352 26 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 26 H C 2.199 177.528 175.328 0.003 0.000 1.097 26 H CA 2.345 58.388 56.048 -0.008 0.000 1.311 26 H CB -0.240 29.516 29.762 -0.010 0.000 1.377 26 H HN 0.149 nan 8.280 nan 0.000 0.504 27 T N 0.897 115.411 114.554 -0.066 0.000 2.777 27 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 27 T C 2.269 176.931 174.700 -0.064 0.000 1.040 27 T CA 1.114 63.154 62.100 -0.099 0.000 1.141 27 T CB -0.349 68.507 68.868 -0.020 0.000 0.868 27 T HN 0.262 nan 8.240 nan 0.000 0.444 28 L N 1.093 122.319 121.223 0.004 0.000 2.056 28 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 28 L C 2.362 179.243 176.870 0.019 0.000 1.078 28 L CA 1.338 56.215 54.840 0.062 0.000 0.749 28 L CB -0.465 41.685 42.059 0.152 0.000 0.901 28 L HN 0.214 nan 8.230 nan 0.000 0.433 29 N N 0.316 119.011 118.700 -0.008 0.000 2.137 29 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 29 N C 1.599 177.074 175.510 -0.058 0.000 1.017 29 N CA 1.597 54.633 53.050 -0.022 0.000 0.859 29 N CB -0.513 37.962 38.487 -0.019 0.000 1.002 29 N HN 0.420 nan 8.380 nan 0.000 0.428 30 G N -0.761 107.963 108.800 -0.126 0.000 2.683 30 G HA2 0.280 4.239 3.960 -0.000 0.000 0.213 30 G HA3 0.280 4.239 3.960 -0.000 0.000 0.213 30 G C 0.388 175.245 174.900 -0.071 0.000 1.142 30 G CA 0.387 45.410 45.100 -0.127 0.000 0.793 30 G HN 0.467 nan 8.290 nan 0.000 0.534 31 A N 0.410 123.201 122.820 -0.049 0.000 2.445 31 A HA 0.479 4.799 4.320 -0.000 0.000 0.242 31 A C 0.238 177.814 177.584 -0.014 0.000 1.075 31 A CA -0.245 51.778 52.037 -0.024 0.000 0.777 31 A CB 0.288 19.285 19.000 -0.005 0.000 1.013 31 A HN 0.268 nan 8.150 nan 0.000 0.493 32 K N 1.879 122.274 120.400 -0.009 0.000 2.228 32 K HA 0.315 4.634 4.320 -0.000 0.000 0.284 32 K C -1.055 175.546 176.600 0.002 0.000 1.088 32 K CA 0.425 56.711 56.287 -0.002 0.000 0.941 32 K CB 0.012 32.512 32.500 -0.000 0.000 1.158 32 K HN 0.510 nan 8.250 nan 0.000 0.438 33 L N 1.876 123.101 121.223 0.003 0.000 2.296 33 L HA 0.205 4.544 4.340 -0.000 0.000 0.286 33 L C 0.540 177.424 176.870 0.025 0.000 1.023 33 L CA -0.792 54.050 54.840 0.002 0.000 0.812 33 L CB 1.770 43.822 42.059 -0.011 0.000 1.223 33 L HN 0.494 nan 8.230 nan 0.000 0.421 34 S N 1.893 117.621 115.700 0.046 0.000 2.673 34 S HA 0.011 4.481 4.470 -0.000 0.000 0.308 34 S C 1.261 175.908 174.600 0.077 0.000 1.246 34 S CA 0.216 58.474 58.200 0.097 0.000 1.077 34 S CB 0.701 63.978 63.200 0.129 0.000 0.814 34 S HN 0.739 nan 8.310 nan 0.000 0.503 35 A N 4.141 127.007 122.820 0.075 0.000 2.121 35 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 35 A C 1.397 179.025 177.584 0.073 0.000 1.154 35 A CA 1.347 53.419 52.037 0.058 0.000 0.679 35 A CB -0.304 18.724 19.000 0.046 0.000 0.795 35 A HN 0.918 nan 8.150 nan 0.000 0.458 36 D N -1.456 119.006 120.400 0.104 0.000 2.358 36 D HA 0.079 4.719 4.640 -0.000 0.000 0.224 36 D C -0.101 176.275 176.300 0.127 0.000 1.123 36 D CA 0.196 54.264 54.000 0.113 0.000 0.833 36 D CB -0.572 40.310 40.800 0.137 0.000 0.946 36 D HN 0.062 nan 8.370 nan 0.000 0.505 37 T N 0.657 115.277 114.554 0.110 0.000 2.771 37 T HA 0.200 4.550 4.350 -0.000 0.000 0.281 37 T C -0.430 174.267 174.700 -0.006 0.000 0.982 37 T CA -0.654 61.515 62.100 0.115 0.000 0.978 37 T CB 1.943 70.889 68.868 0.130 0.000 0.930 37 T HN 0.099 nan 8.240 nan 0.000 0.447 38 E N 3.167 123.326 120.200 -0.067 0.000 2.223 38 E HA 0.392 4.741 4.350 -0.000 0.000 0.282 38 E C -1.053 175.250 176.600 -0.494 0.000 1.046 38 E CA -0.453 55.841 56.400 -0.176 0.000 0.857 38 E CB 0.521 30.197 29.700 -0.041 0.000 1.055 38 E HN 0.291 nan 8.360 nan 0.000 0.409 39 V N 5.002 124.697 119.914 -0.366 0.000 2.495 39 V HA 0.443 4.563 4.120 -0.000 0.000 0.298 39 V C -0.504 175.379 176.094 -0.351 0.000 1.031 39 V CA -0.770 61.307 62.300 -0.372 0.000 0.871 39 V CB 1.871 33.596 31.823 -0.164 0.000 0.988 39 V HN 0.479 nan 8.190 nan 0.000 0.432 40 V N 3.062 122.733 119.914 -0.405 0.000 2.733 40 V HA 0.421 4.540 4.120 -0.000 0.000 0.306 40 V C -0.648 175.306 176.094 -0.234 0.000 1.084 40 V CA -0.478 61.601 62.300 -0.369 0.000 0.905 40 V CB 2.102 33.516 31.823 -0.681 0.000 1.010 40 V HN 0.970 nan 8.190 nan 0.000 0.424 41 C N 3.342 122.493 119.300 -0.248 0.000 2.322 41 C HA 0.751 5.210 4.460 -0.000 0.000 0.324 41 C C 0.947 175.539 174.990 -0.663 0.000 1.284 41 C CA -0.732 58.005 59.018 -0.468 0.000 1.606 41 C CB 0.810 28.293 27.740 -0.429 0.000 2.251 41 C HN 1.090 nan 8.230 nan 0.000 0.502 42 G N 2.491 110.830 108.800 -0.768 0.000 2.475 42 G HA2 0.558 4.518 3.960 -0.000 0.000 0.322 42 G HA3 0.558 4.518 3.960 -0.000 0.000 0.322 42 G C -0.047 174.398 174.900 -0.758 0.000 1.044 42 G CA 0.049 44.807 45.100 -0.570 0.000 1.047 42 G HN 1.114 nan 8.290 nan 0.000 0.436 43 A N 4.843 127.313 122.820 -0.585 0.000 2.295 43 A HA 0.887 5.207 4.320 -0.000 0.000 0.318 43 A C -2.287 175.295 177.584 -0.002 0.000 1.134 43 A CA -1.591 50.264 52.037 -0.303 0.000 0.827 43 A CB 1.117 20.012 19.000 -0.175 0.000 1.136 43 A HN 0.486 nan 8.150 nan 0.000 0.493 44 P HA 0.060 nan 4.420 nan 0.000 0.269 44 P C 0.985 178.337 177.300 0.087 0.000 1.209 44 P CA 0.337 63.518 63.100 0.137 0.000 0.776 44 P CB 0.702 32.544 31.700 0.236 0.000 0.876 45 S N 2.428 118.130 115.700 0.003 0.000 2.382 45 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 45 S C 1.863 176.436 174.600 -0.044 0.000 1.027 45 S CA 0.882 59.071 58.200 -0.018 0.000 0.991 45 S CB -1.345 61.831 63.200 -0.041 0.000 0.823 45 S HN 0.487 nan 8.310 nan 0.000 0.469 46 I N -0.347 120.136 120.570 -0.145 0.000 2.700 46 I HA -0.124 4.046 4.170 -0.000 0.000 0.261 46 I C 0.882 176.798 176.117 -0.336 0.000 1.219 46 I CA 1.201 62.318 61.300 -0.304 0.000 1.463 46 I CB 0.029 37.732 38.000 -0.494 0.000 1.092 46 I HN 0.271 nan 8.210 nan 0.000 0.452 47 Y N -0.924 119.427 120.300 0.085 0.000 2.557 47 Y HA 0.238 4.787 4.550 -0.001 0.000 0.247 47 Y C 1.611 177.643 175.900 0.219 0.000 1.164 47 Y CA -0.388 57.813 58.100 0.168 0.000 1.218 47 Y CB -0.215 38.372 38.460 0.212 0.000 1.210 47 Y HN -0.013 nan 8.280 nan 0.000 0.529 48 L N -0.040 121.319 121.223 0.227 0.000 2.042 48 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 48 L C 2.336 179.296 176.870 0.151 0.000 1.076 48 L CA 1.859 56.787 54.840 0.146 0.000 0.749 48 L CB -0.190 41.909 42.059 0.068 0.000 0.893 48 L HN 0.210 nan 8.230 nan 0.000 0.432 49 D N -0.200 120.296 120.400 0.160 0.000 2.084 49 D HA -0.261 4.379 4.640 -0.000 0.000 0.194 49 D C 2.068 178.480 176.300 0.187 0.000 0.990 49 D CA 1.225 55.309 54.000 0.141 0.000 0.826 49 D CB -0.113 40.761 40.800 0.123 0.000 0.971 49 D HN 0.220 nan 8.370 nan 0.000 0.453 50 F N 1.419 121.441 119.950 0.121 0.000 2.120 50 F HA -0.221 4.306 4.527 0.000 0.000 0.300 50 F C 2.117 177.995 175.800 0.131 0.000 1.095 50 F CA 2.198 60.278 58.000 0.132 0.000 1.249 50 F CB -0.497 38.617 39.000 0.190 0.000 0.995 50 F HN 0.013 nan 8.300 nan 0.000 0.480 51 A N 0.151 123.070 122.820 0.165 0.000 1.930 51 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 51 A C 2.189 179.761 177.584 -0.020 0.000 1.175 51 A CA 1.718 53.798 52.037 0.071 0.000 0.627 51 A CB -0.714 18.413 19.000 0.212 0.000 0.815 51 A HN 0.431 nan 8.150 nan 0.000 0.443 52 R N -0.086 120.420 120.500 0.010 0.000 2.090 52 R HA -0.039 4.300 4.340 -0.000 0.000 0.228 52 R C 2.146 178.432 176.300 -0.023 0.000 1.110 52 R CA 1.846 57.948 56.100 0.004 0.000 0.973 52 R CB -0.626 29.690 30.300 0.026 0.000 0.869 52 R HN 0.646 nan 8.270 nan 0.000 0.440 53 Q N -0.217 119.557 119.800 -0.044 0.000 2.096 53 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 53 Q C 1.583 177.519 176.000 -0.108 0.000 0.982 53 Q CA 1.596 57.363 55.803 -0.059 0.000 0.850 53 Q CB 0.059 28.769 28.738 -0.046 0.000 0.901 53 Q HN 0.126 nan 8.270 nan 0.000 0.422 54 K N 0.123 120.394 120.400 -0.215 0.000 2.128 54 K HA 0.107 4.426 4.320 -0.000 0.000 0.202 54 K C 0.729 177.272 176.600 -0.095 0.000 1.050 54 K CA 0.235 56.385 56.287 -0.229 0.000 0.966 54 K CB -0.076 32.121 32.500 -0.505 0.000 0.759 54 K HN 0.167 nan 8.250 nan 0.000 0.454 55 L N 2.774 123.964 121.223 -0.055 0.000 2.490 55 L HA -0.006 4.334 4.340 -0.000 0.000 0.274 55 L C 0.849 177.725 176.870 0.011 0.000 1.201 55 L CA -0.056 54.792 54.840 0.013 0.000 0.869 55 L CB 0.228 42.318 42.059 0.051 0.000 1.123 55 L HN 0.179 nan 8.230 nan 0.000 0.484 56 D N 1.955 122.368 120.400 0.022 0.000 2.472 56 D HA -0.037 4.603 4.640 -0.000 0.000 0.237 56 D C 0.795 177.110 176.300 0.026 0.000 1.141 56 D CA 0.440 54.453 54.000 0.021 0.000 0.875 56 D CB 1.438 42.252 40.800 0.022 0.000 1.192 56 D HN 0.689 nan 8.370 nan 0.000 0.450 57 A N 4.843 127.678 122.820 0.024 0.000 2.024 57 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 57 A C 1.941 179.548 177.584 0.039 0.000 1.164 57 A CA 1.321 53.376 52.037 0.030 0.000 0.643 57 A CB -0.305 18.711 19.000 0.026 0.000 0.806 57 A HN 0.729 nan 8.150 nan 0.000 0.451 58 K N -0.314 120.107 120.400 0.034 0.000 2.439 58 K HA 0.085 4.405 4.320 -0.000 0.000 0.197 58 K C 0.049 176.669 176.600 0.032 0.000 1.041 58 K CA 0.378 56.687 56.287 0.036 0.000 0.970 58 K CB -0.286 32.231 32.500 0.029 0.000 0.773 58 K HN 0.484 nan 8.250 nan 0.000 0.479 59 I N 2.329 122.918 120.570 0.032 0.000 2.331 59 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 59 I C 0.645 176.783 176.117 0.034 0.000 0.998 59 I CA -0.766 60.547 61.300 0.023 0.000 1.267 59 I CB 1.601 39.627 38.000 0.044 0.000 1.386 59 I HN 0.039 nan 8.210 nan 0.000 0.476 60 G N 5.296 114.110 108.800 0.023 0.000 2.569 60 G HA2 0.467 4.426 3.960 -0.000 0.000 0.249 60 G HA3 0.467 4.426 3.960 -0.000 0.000 0.249 60 G C -0.563 174.349 174.900 0.021 0.000 1.216 60 G CA -0.252 44.904 45.100 0.093 0.000 0.845 60 G HN 0.375 nan 8.290 nan 0.000 0.568 61 V N 0.543 120.511 119.914 0.089 0.000 2.540 61 V HA 0.691 4.811 4.120 -0.000 0.000 0.302 61 V C 0.318 176.458 176.094 0.077 0.000 1.035 61 V CA -0.673 61.626 62.300 -0.002 0.000 0.873 61 V CB 1.314 33.135 31.823 -0.004 0.000 0.992 61 V HN 1.114 nan 8.190 nan 0.000 0.428 62 A N 3.628 126.429 122.820 -0.031 0.000 2.342 62 A HA 0.928 5.248 4.320 -0.000 0.000 0.323 62 A C 0.193 177.756 177.584 -0.036 0.000 1.125 62 A CA -0.273 51.791 52.037 0.044 0.000 0.785 62 A CB 1.357 20.366 19.000 0.014 0.000 1.221 62 A HN 1.321 nan 8.150 nan 0.000 0.463 63 A N 1.049 123.876 122.820 0.012 0.000 2.386 63 A HA 0.403 4.723 4.320 -0.000 0.000 0.248 63 A C 0.677 178.242 177.584 -0.032 0.000 1.082 63 A CA -0.077 51.952 52.037 -0.014 0.000 0.789 63 A CB 0.094 19.099 19.000 0.008 0.000 1.025 63 A HN 0.895 nan 8.150 nan 0.000 0.490 64 Q N -0.281 119.486 119.800 -0.055 0.000 2.425 64 Q HA 0.085 4.425 4.340 -0.000 0.000 0.204 64 Q C -0.259 175.710 176.000 -0.052 0.000 0.933 64 Q CA 0.376 56.133 55.803 -0.077 0.000 0.939 64 Q CB 0.193 28.872 28.738 -0.099 0.000 1.044 64 Q HN 0.737 nan 8.270 nan 0.000 0.513 65 N N -0.936 117.746 118.700 -0.029 0.000 3.545 65 N HA 0.221 4.960 4.740 -0.000 0.000 0.227 65 N C -1.905 173.605 175.510 0.001 0.000 1.380 65 N CA -0.532 52.509 53.050 -0.014 0.000 0.892 65 N CB 1.121 39.587 38.487 -0.035 0.000 1.441 65 N HN 0.132 nan 8.380 nan 0.000 0.497 66 C N -0.840 118.473 119.300 0.022 0.000 3.314 66 C HA 0.755 5.215 4.460 -0.000 0.000 0.344 66 C C -1.103 173.945 174.990 0.098 0.000 1.461 66 C CA -0.899 58.150 59.018 0.050 0.000 1.249 66 C CB 0.353 28.122 27.740 0.050 0.000 1.632 66 C HN 0.694 nan 8.230 nan 0.000 0.452 67 Y N 1.402 121.658 120.300 -0.075 0.000 2.593 67 Y HA 0.620 5.170 4.550 -0.000 0.000 0.330 67 Y C 1.457 177.263 175.900 -0.158 0.000 1.223 67 Y CA -0.529 57.478 58.100 -0.156 0.000 1.350 67 Y CB 1.249 39.566 38.460 -0.237 0.000 1.499 67 Y HN 0.857 nan 8.280 nan 0.000 0.554 68 K N 0.400 120.273 120.400 -0.878 0.000 2.373 68 K HA 0.413 4.733 4.320 -0.000 0.000 0.202 68 K C -0.995 175.019 176.600 -0.978 0.000 1.025 68 K CA 0.231 56.063 56.287 -0.757 0.000 1.115 68 K CB -0.039 31.985 32.500 -0.793 0.000 0.858 68 K HN 0.250 nan 8.250 nan 0.000 0.525 69 V N -3.440 115.987 119.914 -0.811 0.000 3.102 69 V HA 0.434 4.554 4.120 -0.000 0.000 0.312 69 V C -2.434 173.489 176.094 -0.285 0.000 1.135 69 V CA -2.239 59.653 62.300 -0.679 0.000 1.022 69 V CB 1.883 33.563 31.823 -0.238 0.000 1.056 69 V HN -0.235 nan 8.190 nan 0.000 0.436 70 P HA 0.057 nan 4.420 nan 0.000 0.219 70 P C -0.220 177.145 177.300 0.108 0.000 1.150 70 P CA 1.266 64.445 63.100 0.133 0.000 0.814 70 P CB 0.022 31.806 31.700 0.140 0.000 0.787 71 K N -3.321 117.147 120.400 0.114 0.000 2.555 71 K HA 0.708 5.028 4.320 -0.000 0.000 0.279 71 K C -0.477 176.249 176.600 0.211 0.000 0.986 71 K CA -0.916 55.453 56.287 0.136 0.000 0.880 71 K CB 1.483 34.033 32.500 0.084 0.000 1.474 71 K HN 0.055 nan 8.250 nan 0.000 0.433 72 G N -0.343 108.570 108.800 0.189 0.000 2.350 72 G HA2 0.347 4.307 3.960 -0.000 0.000 0.282 72 G HA3 0.347 4.307 3.960 -0.000 0.000 0.282 72 G C -1.506 173.319 174.900 -0.124 0.000 1.314 72 G CA -0.515 44.636 45.100 0.084 0.000 0.915 72 G HN 0.868 nan 8.290 nan 0.000 0.499 73 A N -0.098 122.398 122.820 -0.539 0.000 3.037 73 A HA 0.654 4.974 4.320 -0.000 0.000 0.272 73 A C -0.659 176.357 177.584 -0.945 0.000 1.723 73 A CA 0.043 51.723 52.037 -0.594 0.000 1.413 73 A CB -1.206 17.509 19.000 -0.476 0.000 1.112 73 A HN 0.932 nan 8.150 nan 0.000 0.606 74 F N 0.412 120.295 119.950 -0.111 0.000 2.622 74 F HA 0.203 4.730 4.527 -0.001 0.000 0.338 74 F C 0.667 176.354 175.800 -0.189 0.000 1.334 74 F CA -0.686 57.184 58.000 -0.217 0.000 1.179 74 F CB 0.554 39.321 39.000 -0.388 0.000 1.471 74 F HN 0.148 nan 8.300 nan 0.000 0.576 75 T N 1.228 115.750 114.554 -0.053 0.000 2.849 75 T HA 0.311 4.661 4.350 -0.000 0.000 0.289 75 T C 1.219 175.884 174.700 -0.059 0.000 1.010 75 T CA 1.716 63.783 62.100 -0.054 0.000 1.161 75 T CB 0.328 69.160 68.868 -0.060 0.000 0.989 75 T HN 1.014 nan 8.240 nan 0.000 0.523 76 G N 2.783 111.548 108.800 -0.058 0.000 2.195 76 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.246 76 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.246 76 G C 0.005 174.853 174.900 -0.086 0.000 0.984 76 G CA -0.258 44.797 45.100 -0.074 0.000 0.633 76 G HN 0.629 nan 8.290 nan 0.000 0.525 77 E N 0.243 120.394 120.200 -0.082 0.000 2.232 77 E HA 0.725 5.074 4.350 -0.000 0.000 0.265 77 E C 0.682 177.270 176.600 -0.020 0.000 1.001 77 E CA -0.335 56.014 56.400 -0.085 0.000 0.870 77 E CB 1.840 31.427 29.700 -0.189 0.000 1.175 77 E HN 0.824 nan 8.360 nan 0.000 0.407 78 I N -2.376 118.197 120.570 0.005 0.000 2.785 78 I HA 0.577 4.747 4.170 -0.000 0.000 0.302 78 I C -0.167 175.992 176.117 0.069 0.000 1.069 78 I CA -0.912 60.406 61.300 0.031 0.000 1.045 78 I CB 2.235 40.242 38.000 0.011 0.000 1.236 78 I HN 0.360 nan 8.210 nan 0.000 0.429 79 S N 2.122 117.868 115.700 0.078 0.000 2.621 79 S HA 0.638 5.107 4.470 -0.000 0.000 0.302 79 S C -2.227 172.425 174.600 0.087 0.000 1.093 79 S CA -1.474 56.792 58.200 0.110 0.000 1.017 79 S CB 1.721 64.999 63.200 0.130 0.000 1.077 79 S HN 0.553 nan 8.310 nan 0.000 0.517 80 P HA -0.069 nan 4.420 nan 0.000 0.217 80 P C 1.452 178.757 177.300 0.007 0.000 1.148 80 P CA 1.917 65.031 63.100 0.022 0.000 0.828 80 P CB -0.192 31.474 31.700 -0.057 0.000 0.783 81 A N -1.293 121.550 122.820 0.038 0.000 1.969 81 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 81 A C 2.125 179.722 177.584 0.020 0.000 1.169 81 A CA 1.582 53.632 52.037 0.021 0.000 0.635 81 A CB -1.270 17.755 19.000 0.041 0.000 0.810 81 A HN 0.134 nan 8.150 nan 0.000 0.445 82 M N -0.864 118.755 119.600 0.032 0.000 2.200 82 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 82 M C 1.974 178.285 176.300 0.019 0.000 1.066 82 M CA 1.233 56.548 55.300 0.026 0.000 1.127 82 M CB -0.435 32.183 32.600 0.030 0.000 1.379 82 M HN 0.361 nan 8.290 nan 0.000 0.420 83 I N 0.279 120.859 120.570 0.017 0.000 2.226 83 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 83 I C 2.369 178.489 176.117 0.004 0.000 1.100 83 I CA 1.364 62.671 61.300 0.012 0.000 1.374 83 I CB -0.424 37.582 38.000 0.011 0.000 1.057 83 I HN 0.244 nan 8.210 nan 0.000 0.413 84 K N 0.303 120.698 120.400 -0.009 0.000 2.097 84 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 84 K C 1.741 178.338 176.600 -0.005 0.000 1.049 84 K CA 1.845 58.122 56.287 -0.018 0.000 0.933 84 K CB -0.370 32.109 32.500 -0.034 0.000 0.717 84 K HN 0.261 nan 8.250 nan 0.000 0.442 85 D N 1.040 121.441 120.400 0.002 0.000 2.182 85 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 85 D C 1.437 177.746 176.300 0.014 0.000 0.986 85 D CA 0.813 54.818 54.000 0.008 0.000 0.847 85 D CB 0.086 40.893 40.800 0.012 0.000 0.942 85 D HN 0.002 nan 8.370 nan 0.000 0.467 86 I N -0.723 119.857 120.570 0.018 0.000 3.578 86 I HA 0.244 4.414 4.170 -0.000 0.000 0.295 86 I C 1.829 177.962 176.117 0.026 0.000 1.280 86 I CA 0.830 62.147 61.300 0.028 0.000 1.347 86 I CB 0.220 38.241 38.000 0.035 0.000 1.051 86 I HN 0.295 nan 8.210 nan 0.000 0.460 87 G N 0.124 108.934 108.800 0.017 0.000 2.159 87 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.227 87 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.227 87 G C 0.498 175.410 174.900 0.019 0.000 0.986 87 G CA -0.022 45.087 45.100 0.015 0.000 0.651 87 G HN 0.676 nan 8.290 nan 0.000 0.523 88 A N -0.227 122.607 122.820 0.022 0.000 2.304 88 A HA 0.933 5.252 4.320 -0.000 0.000 0.301 88 A C 0.989 178.583 177.584 0.016 0.000 1.132 88 A CA 0.613 52.674 52.037 0.040 0.000 0.819 88 A CB 1.483 20.510 19.000 0.046 0.000 1.094 88 A HN 1.730 nan 8.150 nan 0.000 0.492 89 A N 0.882 123.720 122.820 0.031 0.000 2.469 89 A HA 0.485 4.805 4.320 -0.000 0.000 0.245 89 A C -0.296 177.126 177.584 -0.269 0.000 1.221 89 A CA -0.188 51.773 52.037 -0.126 0.000 0.946 89 A CB 0.067 18.958 19.000 -0.181 0.000 1.049 89 A HN 0.752 nan 8.150 nan 0.000 0.529 90 W N -2.594 118.698 121.300 -0.014 0.000 2.902 90 W HA 0.629 5.289 4.660 -0.000 0.000 0.346 90 W C -0.680 175.823 176.519 -0.026 0.000 1.139 90 W CA -0.704 56.636 57.345 -0.008 0.000 1.139 90 W CB 1.841 31.314 29.460 0.021 0.000 1.439 90 W HN -0.026 nan 8.180 nan 0.000 0.558 91 V N 3.149 123.231 119.914 0.280 0.000 2.932 91 V HA 0.526 4.646 4.120 -0.000 0.000 0.307 91 V C -1.075 175.101 176.094 0.137 0.000 1.147 91 V CA -1.037 61.349 62.300 0.143 0.000 0.951 91 V CB 1.743 33.604 31.823 0.063 0.000 1.031 91 V HN 0.454 nan 8.190 nan 0.000 0.426 92 I N 6.838 127.450 120.570 0.070 0.000 2.342 92 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 92 I C -0.521 175.620 176.117 0.040 0.000 1.010 92 I CA -0.192 61.138 61.300 0.051 0.000 1.308 92 I CB 1.088 39.093 38.000 0.008 0.000 1.400 92 I HN 0.372 nan 8.210 nan 0.000 0.488 93 L N 4.951 126.198 121.223 0.041 0.000 2.381 93 L HA 0.554 4.894 4.340 -0.000 0.000 0.268 93 L C 0.861 177.743 176.870 0.020 0.000 0.997 93 L CA -0.602 54.251 54.840 0.023 0.000 0.818 93 L CB 1.923 43.982 42.059 -0.001 0.000 1.310 93 L HN 0.864 nan 8.230 nan 0.000 0.416 94 G N 0.235 109.043 108.800 0.012 0.000 2.153 94 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 94 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 94 G C 0.363 175.246 174.900 -0.028 0.000 0.994 94 G CA 0.136 45.225 45.100 -0.019 0.000 0.698 94 G HN 0.794 nan 8.290 nan 0.000 0.521 95 H N 0.620 119.651 119.070 -0.065 0.000 3.016 95 H HA 0.201 4.757 4.556 -0.000 0.000 0.345 95 H C 1.824 177.083 175.328 -0.116 0.000 1.066 95 H CA 1.072 57.076 56.048 -0.074 0.000 1.390 95 H CB 0.959 30.696 29.762 -0.041 0.000 1.344 95 H HN 0.193 nan 8.280 nan 0.000 0.605 96 S N 2.896 118.238 115.700 -0.595 0.000 2.380 96 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 96 S C 1.732 176.236 174.600 -0.161 0.000 1.043 96 S CA 2.045 60.000 58.200 -0.409 0.000 1.038 96 S CB -0.022 62.957 63.200 -0.369 0.000 0.872 96 S HN 0.754 nan 8.310 nan 0.000 0.456 97 E N 0.094 120.381 120.200 0.145 0.000 2.077 97 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 97 E C 2.504 179.248 176.600 0.241 0.000 0.989 97 E CA 0.973 57.503 56.400 0.216 0.000 0.800 97 E CB -0.031 29.861 29.700 0.321 0.000 0.746 97 E HN 0.257 nan 8.360 nan 0.000 0.452 98 R N 0.662 121.305 120.500 0.239 0.000 2.081 98 R HA -0.057 4.282 4.340 -0.000 0.000 0.235 98 R C 2.178 178.541 176.300 0.104 0.000 1.131 98 R CA 1.252 57.486 56.100 0.224 0.000 0.960 98 R CB -0.554 29.817 30.300 0.119 0.000 0.856 98 R HN 0.218 nan 8.270 nan 0.000 0.436 99 R N -0.720 119.721 120.500 -0.098 0.000 2.062 99 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 99 R C 1.780 178.020 176.300 -0.101 0.000 1.128 99 R CA 1.483 57.447 56.100 -0.225 0.000 0.960 99 R CB -0.189 29.717 30.300 -0.656 0.000 0.855 99 R HN 0.525 nan 8.270 nan 0.000 0.432 100 H N -1.404 117.671 119.070 0.009 0.000 2.750 100 H HA 0.146 4.702 4.556 -0.001 0.000 0.263 100 H C 1.642 176.916 175.328 -0.090 0.000 0.964 100 H CA -0.137 55.892 56.048 -0.031 0.000 1.205 100 H CB 0.872 30.614 29.762 -0.033 0.000 1.454 100 H HN -0.082 nan 8.280 nan 0.000 0.503 101 V N -0.324 119.548 119.914 -0.069 0.000 2.672 101 V HA -0.057 4.063 4.120 -0.000 0.000 0.242 101 V C 0.706 176.473 176.094 -0.545 0.000 1.059 101 V CA 1.206 63.273 62.300 -0.387 0.000 1.081 101 V CB -0.009 31.445 31.823 -0.615 0.000 0.752 101 V HN 0.266 nan 8.190 nan 0.000 0.472 102 F N 0.573 120.545 119.950 0.036 0.000 2.661 102 F HA 0.547 5.073 4.527 -0.001 0.000 0.306 102 F C 1.708 177.523 175.800 0.026 0.000 1.094 102 F CA 0.280 58.296 58.000 0.026 0.000 1.254 102 F CB 0.011 39.022 39.000 0.018 0.000 1.040 102 F HN 0.219 nan 8.300 nan 0.000 0.562 103 G N 0.939 109.814 108.800 0.125 0.000 2.198 103 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 103 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 103 G C 0.045 174.998 174.900 0.089 0.000 1.025 103 G CA -0.185 44.973 45.100 0.097 0.000 0.769 103 G HN 0.415 nan 8.290 nan 0.000 0.507 104 E N 0.996 121.245 120.200 0.083 0.000 2.290 104 E HA 0.392 4.742 4.350 -0.000 0.000 0.277 104 E C 1.039 177.656 176.600 0.028 0.000 1.035 104 E CA 0.399 56.833 56.400 0.056 0.000 0.873 104 E CB 0.757 30.485 29.700 0.048 0.000 1.029 104 E HN 0.551 nan 8.360 nan 0.000 0.419 105 S N 2.463 118.179 115.700 0.027 0.000 2.669 105 S HA 0.105 4.575 4.470 -0.000 0.000 0.270 105 S C 0.706 175.307 174.600 0.001 0.000 1.225 105 S CA -0.796 57.416 58.200 0.019 0.000 0.991 105 S CB 1.236 64.448 63.200 0.021 0.000 0.987 105 S HN 0.419 nan 8.310 nan 0.000 0.552 106 D N 1.099 121.500 120.400 0.002 0.000 2.117 106 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 106 D C 1.742 178.031 176.300 -0.019 0.000 0.987 106 D CA 1.642 55.636 54.000 -0.010 0.000 0.829 106 D CB -0.247 40.551 40.800 -0.003 0.000 0.961 106 D HN 0.740 nan 8.370 nan 0.000 0.460 107 E N 0.539 120.731 120.200 -0.013 0.000 2.077 107 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 107 E C 2.018 178.592 176.600 -0.043 0.000 0.989 107 E CA 0.363 56.749 56.400 -0.023 0.000 0.800 107 E CB -0.188 29.503 29.700 -0.014 0.000 0.746 107 E HN 0.119 nan 8.360 nan 0.000 0.452 108 L N 0.691 121.891 121.223 -0.038 0.000 2.017 108 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 108 L C 1.988 178.813 176.870 -0.076 0.000 1.073 108 L CA 1.558 56.360 54.840 -0.063 0.000 0.745 108 L CB -0.280 41.763 42.059 -0.027 0.000 0.894 108 L HN 0.132 nan 8.230 nan 0.000 0.432 109 I N -0.332 120.208 120.570 -0.050 0.000 2.226 109 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 109 I C 2.473 178.551 176.117 -0.065 0.000 1.100 109 I CA 1.371 62.641 61.300 -0.051 0.000 1.374 109 I CB -1.047 36.929 38.000 -0.040 0.000 1.057 109 I HN 0.433 nan 8.210 nan 0.000 0.413 110 G N -0.074 108.689 108.800 -0.061 0.000 2.446 110 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 110 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 110 G C 1.558 176.411 174.900 -0.079 0.000 1.168 110 G CA 0.551 45.611 45.100 -0.065 0.000 0.771 110 G HN 0.402 nan 8.290 nan 0.000 0.551 111 Q N 0.080 119.824 119.800 -0.092 0.000 2.124 111 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 111 Q C 2.600 178.528 176.000 -0.119 0.000 0.977 111 Q CA 1.278 57.012 55.803 -0.116 0.000 0.850 111 Q CB -0.123 28.518 28.738 -0.161 0.000 0.901 111 Q HN 0.423 nan 8.270 nan 0.000 0.429 112 K N -0.016 120.306 120.400 -0.130 0.000 2.057 112 K HA -0.122 4.197 4.320 -0.000 0.000 0.207 112 K C 2.097 178.663 176.600 -0.057 0.000 1.049 112 K CA 1.247 57.475 56.287 -0.099 0.000 0.931 112 K CB -0.085 32.361 32.500 -0.091 0.000 0.714 112 K HN 0.025 nan 8.250 nan 0.000 0.440 113 V N 1.434 121.303 119.914 -0.076 0.000 2.261 113 V HA -0.281 3.838 4.120 -0.000 0.000 0.246 113 V C 2.378 178.407 176.094 -0.109 0.000 1.047 113 V CA 2.086 64.327 62.300 -0.098 0.000 1.015 113 V CB -0.739 31.012 31.823 -0.120 0.000 0.642 113 V HN 0.376 nan 8.190 nan 0.000 0.446 114 A N -0.793 121.970 122.820 -0.095 0.000 1.873 114 A HA -0.349 3.971 4.320 -0.000 0.000 0.218 114 A C 2.277 179.821 177.584 -0.065 0.000 1.193 114 A CA 2.424 54.409 52.037 -0.086 0.000 0.629 114 A CB -1.051 17.912 19.000 -0.062 0.000 0.826 114 A HN 0.739 nan 8.150 nan 0.000 0.447 115 H N -0.369 118.626 119.070 -0.126 0.000 2.357 115 H HA -0.039 4.516 4.556 -0.000 0.000 0.301 115 H C 2.366 177.630 175.328 -0.107 0.000 1.082 115 H CA 1.570 57.548 56.048 -0.117 0.000 1.342 115 H CB -0.151 29.528 29.762 -0.139 0.000 1.389 115 H HN 0.430 nan 8.280 nan 0.000 0.511 116 A N 1.331 124.059 122.820 -0.154 0.000 1.883 116 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 116 A C 2.771 180.222 177.584 -0.222 0.000 1.186 116 A CA 1.448 53.375 52.037 -0.184 0.000 0.624 116 A CB -0.919 18.024 19.000 -0.094 0.000 0.822 116 A HN 0.427 nan 8.150 nan 0.000 0.444 117 L N -0.967 120.139 121.223 -0.195 0.000 2.093 117 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 117 L C 3.027 179.781 176.870 -0.194 0.000 1.085 117 L CA 0.947 55.669 54.840 -0.197 0.000 0.755 117 L CB -0.458 41.484 42.059 -0.195 0.000 0.904 117 L HN 0.436 nan 8.230 nan 0.000 0.435 118 A N -0.711 121.988 122.820 -0.201 0.000 2.015 118 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 118 A C 2.081 179.540 177.584 -0.208 0.000 1.163 118 A CA 1.190 53.119 52.037 -0.180 0.000 0.646 118 A CB -0.208 18.703 19.000 -0.148 0.000 0.806 118 A HN 0.321 nan 8.150 nan 0.000 0.448 119 E N -1.461 118.563 120.200 -0.292 0.000 2.442 119 E HA 0.153 4.503 4.350 -0.000 0.000 0.195 119 E C 1.192 177.681 176.600 -0.185 0.000 1.030 119 E CA 0.745 56.988 56.400 -0.261 0.000 0.869 119 E CB 0.119 29.603 29.700 -0.360 0.000 0.857 119 E HN 0.782 nan 8.360 nan 0.000 0.505 120 G N 1.009 109.698 108.800 -0.186 0.000 2.154 120 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.186 120 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.186 120 G C 0.207 174.983 174.900 -0.206 0.000 1.000 120 G CA -0.106 44.893 45.100 -0.170 0.000 0.664 120 G HN 0.142 nan 8.290 nan 0.000 0.513 121 L N 0.800 121.892 121.223 -0.220 0.000 2.421 121 L HA 0.647 4.987 4.340 -0.000 0.000 0.263 121 L C 1.420 178.075 176.870 -0.359 0.000 1.122 121 L CA -0.299 54.382 54.840 -0.264 0.000 0.804 121 L CB 0.970 42.923 42.059 -0.177 0.000 1.150 121 L HN 0.189 nan 8.230 nan 0.000 0.457 122 G N 0.798 109.229 108.800 -0.614 0.000 2.476 122 G HA2 0.485 4.445 3.960 -0.000 0.000 0.269 122 G HA3 0.485 4.445 3.960 -0.000 0.000 0.269 122 G C -0.840 173.966 174.900 -0.157 0.000 1.195 122 G CA -0.279 44.350 45.100 -0.784 0.000 0.843 122 G HN 0.304 nan 8.290 nan 0.000 0.545 123 V N 2.290 122.243 119.914 0.065 0.000 2.588 123 V HA 0.334 4.454 4.120 -0.000 0.000 0.304 123 V C -0.143 176.109 176.094 0.264 0.000 1.042 123 V CA -0.558 61.843 62.300 0.169 0.000 0.877 123 V CB 1.794 33.615 31.823 -0.002 0.000 0.996 123 V HN 0.636 nan 8.190 nan 0.000 0.425 124 I N 4.386 125.084 120.570 0.214 0.000 2.287 124 I HA 0.529 4.699 4.170 -0.000 0.000 0.290 124 I C 0.626 176.763 176.117 0.035 0.000 1.069 124 I CA -0.145 61.191 61.300 0.059 0.000 1.237 124 I CB 1.199 39.206 38.000 0.012 0.000 1.418 124 I HN 0.694 nan 8.210 nan 0.000 0.481 125 A N 6.492 129.319 122.820 0.012 0.000 2.252 125 A HA 0.503 4.823 4.320 -0.000 0.000 0.309 125 A C -0.281 177.297 177.584 -0.009 0.000 1.285 125 A CA -0.368 51.668 52.037 -0.002 0.000 0.900 125 A CB 0.162 19.153 19.000 -0.015 0.000 1.157 125 A HN 0.768 nan 8.150 nan 0.000 0.536 126 C N 3.473 122.762 119.300 -0.019 0.000 2.365 126 C HA 0.751 5.210 4.460 -0.000 0.000 0.351 126 C C 0.456 175.407 174.990 -0.065 0.000 1.240 126 C CA -0.440 58.547 59.018 -0.052 0.000 2.062 126 C CB -0.672 27.021 27.740 -0.079 0.000 2.387 126 C HN 0.772 nan 8.230 nan 0.000 0.537 127 I N 0.301 120.837 120.570 -0.056 0.000 3.074 127 I HA 1.026 5.196 4.170 -0.000 0.000 0.310 127 I C -0.217 175.893 176.117 -0.012 0.000 1.153 127 I CA -0.573 60.715 61.300 -0.021 0.000 0.993 127 I CB 2.333 40.343 38.000 0.015 0.000 1.237 127 I HN 0.825 nan 8.210 nan 0.000 0.443 128 G N 2.194 111.017 108.800 0.038 0.000 2.378 128 G HA2 0.304 4.264 3.960 -0.000 0.000 0.302 128 G HA3 0.304 4.264 3.960 -0.000 0.000 0.302 128 G C -1.762 173.189 174.900 0.084 0.000 1.669 128 G CA -0.691 44.434 45.100 0.041 0.000 0.920 128 G HN 0.990 nan 8.290 nan 0.000 0.697 129 E N 1.551 121.834 120.200 0.139 0.000 2.319 129 E HA 0.512 4.862 4.350 -0.000 0.000 0.268 129 E C -0.243 176.434 176.600 0.127 0.000 1.050 129 E CA -0.283 56.200 56.400 0.140 0.000 0.878 129 E CB 1.680 31.494 29.700 0.190 0.000 1.066 129 E HN 0.404 nan 8.360 nan 0.000 0.406 130 K N 1.058 121.517 120.400 0.099 0.000 2.102 130 K HA 0.150 4.470 4.320 -0.000 0.000 0.244 130 K C 1.053 177.812 176.600 0.265 0.000 1.021 130 K CA -0.477 55.877 56.287 0.111 0.000 0.913 130 K CB 0.626 33.094 32.500 -0.054 0.000 1.062 130 K HN 0.417 nan 8.250 nan 0.000 0.485 131 L N 1.700 123.086 121.223 0.272 0.000 2.012 131 L HA -0.241 4.098 4.340 -0.000 0.000 0.210 131 L C 1.657 178.547 176.870 0.035 0.000 1.073 131 L CA 2.116 57.047 54.840 0.151 0.000 0.748 131 L CB -0.480 41.626 42.059 0.080 0.000 0.891 131 L HN 0.859 nan 8.230 nan 0.000 0.431 132 D N -1.038 119.377 120.400 0.025 0.000 2.144 132 D HA -0.250 4.390 4.640 -0.000 0.000 0.199 132 D C 1.775 178.079 176.300 0.007 0.000 0.984 132 D CA 1.757 55.756 54.000 -0.001 0.000 0.834 132 D CB -0.553 40.240 40.800 -0.011 0.000 0.955 132 D HN 0.593 nan 8.370 nan 0.000 0.465 133 E N 0.046 120.264 120.200 0.030 0.000 2.072 133 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 133 E C 2.279 178.909 176.600 0.050 0.000 0.985 133 E CA 0.857 57.279 56.400 0.037 0.000 0.801 133 E CB -0.074 29.655 29.700 0.047 0.000 0.750 133 E HN 0.257 nan 8.360 nan 0.000 0.452 134 R N 1.422 121.974 120.500 0.087 0.000 2.075 134 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 134 R C 2.239 178.534 176.300 -0.010 0.000 1.126 134 R CA 1.590 57.733 56.100 0.072 0.000 0.963 134 R CB -0.047 30.315 30.300 0.103 0.000 0.858 134 R HN 0.094 nan 8.270 nan 0.000 0.435 135 E N -0.177 119.999 120.200 -0.041 0.000 2.268 135 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 135 E C 0.882 177.462 176.600 -0.033 0.000 0.995 135 E CA 1.012 57.377 56.400 -0.058 0.000 0.836 135 E CB 0.062 29.719 29.700 -0.071 0.000 0.763 135 E HN 0.509 nan 8.360 nan 0.000 0.491 136 A N 0.030 122.840 122.820 -0.017 0.000 2.307 136 A HA 0.323 4.642 4.320 -0.000 0.000 0.218 136 A C 1.434 179.011 177.584 -0.010 0.000 1.228 136 A CA 0.692 52.722 52.037 -0.012 0.000 0.857 136 A CB -0.142 18.853 19.000 -0.008 0.000 0.897 136 A HN 0.368 nan 8.150 nan 0.000 0.495 137 G N -0.891 107.902 108.800 -0.010 0.000 2.147 137 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 137 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 137 G C 0.403 175.293 174.900 -0.017 0.000 1.005 137 G CA 0.471 45.563 45.100 -0.012 0.000 0.713 137 G HN 0.549 nan 8.290 nan 0.000 0.515 138 I N 0.459 121.022 120.570 -0.012 0.000 4.009 138 I HA 0.088 4.258 4.170 -0.000 0.000 0.331 138 I C 2.243 178.340 176.117 -0.032 0.000 1.462 138 I CA 0.633 61.920 61.300 -0.022 0.000 1.117 138 I CB 0.285 38.281 38.000 -0.007 0.000 1.091 138 I HN 0.131 nan 8.210 nan 0.000 0.410 139 T N 1.039 115.582 114.554 -0.018 0.000 2.635 139 T HA -0.217 4.132 4.350 -0.000 0.000 0.267 139 T C 1.623 176.247 174.700 -0.127 0.000 1.040 139 T CA 1.957 64.053 62.100 -0.006 0.000 1.156 139 T CB -0.092 68.805 68.868 0.048 0.000 0.863 139 T HN 0.384 nan 8.240 nan 0.000 0.430 140 E N 1.117 121.173 120.200 -0.240 0.000 2.038 140 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 140 E C 2.142 178.383 176.600 -0.598 0.000 1.000 140 E CA 1.172 57.234 56.400 -0.563 0.000 0.803 140 E CB -0.218 29.138 29.700 -0.574 0.000 0.750 140 E HN 0.470 nan 8.360 nan 0.000 0.448 141 K N 0.810 121.034 120.400 -0.292 0.000 2.074 141 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 141 K C 1.964 178.531 176.600 -0.055 0.000 1.048 141 K CA 1.462 57.678 56.287 -0.118 0.000 0.926 141 K CB -0.107 32.370 32.500 -0.038 0.000 0.713 141 K HN 0.016 nan 8.250 nan 0.000 0.444 142 V N 1.045 120.925 119.914 -0.057 0.000 2.307 142 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 142 V C 2.344 178.431 176.094 -0.011 0.000 1.045 142 V CA 1.742 64.037 62.300 -0.009 0.000 1.024 142 V CB -0.161 31.673 31.823 0.019 0.000 0.651 142 V HN 0.467 nan 8.190 nan 0.000 0.449 143 V N -3.129 116.760 119.914 -0.042 0.000 2.667 143 V HA -0.132 3.988 4.120 -0.000 0.000 0.252 143 V C 2.318 178.404 176.094 -0.014 0.000 1.065 143 V CA 1.553 63.838 62.300 -0.025 0.000 1.083 143 V CB -1.010 30.789 31.823 -0.040 0.000 0.692 143 V HN 0.318 nan 8.190 nan 0.000 0.468 144 F N 1.463 121.261 119.950 -0.253 0.000 2.113 144 F HA 0.052 4.579 4.527 -0.000 0.000 0.297 144 F C 2.630 178.196 175.800 -0.390 0.000 1.103 144 F CA 1.524 59.254 58.000 -0.450 0.000 1.248 144 F CB -0.957 37.926 39.000 -0.194 0.000 0.999 144 F HN 0.321 nan 8.300 nan 0.000 0.475 145 E N 0.006 120.221 120.200 0.026 0.000 2.085 145 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 145 E C 2.106 178.668 176.600 -0.063 0.000 0.994 145 E CA 1.452 57.848 56.400 -0.007 0.000 0.801 145 E CB -0.059 29.656 29.700 0.025 0.000 0.743 145 E HN 0.479 nan 8.360 nan 0.000 0.453 146 Q N -0.566 119.194 119.800 -0.067 0.000 2.079 146 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 146 Q C 2.208 178.127 176.000 -0.134 0.000 0.974 146 Q CA 1.866 57.626 55.803 -0.071 0.000 0.840 146 Q CB 0.046 28.760 28.738 -0.039 0.000 0.898 146 Q HN 0.258 nan 8.270 nan 0.000 0.430 147 T N 0.888 115.288 114.554 -0.257 0.000 2.821 147 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 147 T C 1.670 176.118 174.700 -0.422 0.000 1.046 147 T CA 1.170 63.037 62.100 -0.387 0.000 1.139 147 T CB -0.070 68.389 68.868 -0.680 0.000 0.871 147 T HN 0.212 nan 8.240 nan 0.000 0.454 148 K N 1.063 121.184 120.400 -0.465 0.000 2.057 148 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 148 K C 2.431 179.038 176.600 0.011 0.000 1.049 148 K CA 1.204 57.421 56.287 -0.116 0.000 0.931 148 K CB -0.268 32.249 32.500 0.028 0.000 0.714 148 K HN 0.273 nan 8.250 nan 0.000 0.440 149 A N 0.880 123.679 122.820 -0.035 0.000 1.969 149 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 149 A C 1.994 179.565 177.584 -0.022 0.000 1.169 149 A CA 1.183 53.211 52.037 -0.015 0.000 0.635 149 A CB -0.413 18.573 19.000 -0.024 0.000 0.810 149 A HN 0.320 nan 8.150 nan 0.000 0.445 150 I N -0.378 120.170 120.570 -0.035 0.000 2.193 150 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 150 I C 2.973 179.068 176.117 -0.036 0.000 1.084 150 I CA 1.043 62.313 61.300 -0.051 0.000 1.365 150 I CB -0.363 37.611 38.000 -0.045 0.000 1.064 150 I HN 0.308 nan 8.210 nan 0.000 0.410 151 A N 0.349 123.240 122.820 0.118 0.000 1.940 151 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 151 A C 1.888 179.585 177.584 0.187 0.000 1.176 151 A CA 2.131 54.364 52.037 0.327 0.000 0.631 151 A CB -0.691 18.732 19.000 0.705 0.000 0.814 151 A HN 0.373 nan 8.150 nan 0.000 0.446 152 D N 0.082 120.562 120.400 0.133 0.000 2.265 152 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 152 D C 0.775 177.082 176.300 0.011 0.000 0.977 152 D CA 0.868 54.915 54.000 0.079 0.000 0.871 152 D CB -0.187 40.648 40.800 0.059 0.000 0.925 152 D HN 0.483 nan 8.370 nan 0.000 0.485 153 N N -0.149 118.527 118.700 -0.041 0.000 2.235 153 N HA 0.063 4.803 4.740 -0.000 0.000 0.231 153 N C -0.772 174.637 175.510 -0.168 0.000 1.177 153 N CA 0.031 53.028 53.050 -0.088 0.000 0.874 153 N CB 2.237 40.672 38.487 -0.087 0.000 1.097 153 N HN -0.071 nan 8.380 nan 0.000 0.518 154 V N 1.420 121.198 119.914 -0.227 0.000 2.378 154 V HA 0.237 4.356 4.120 -0.000 0.000 0.288 154 V C 0.961 176.901 176.094 -0.257 0.000 1.016 154 V CA -0.521 61.527 62.300 -0.420 0.000 0.840 154 V CB 2.247 33.468 31.823 -1.002 0.000 0.994 154 V HN -0.007 nan 8.190 nan 0.000 0.431 155 K N 1.580 121.869 120.400 -0.185 0.000 2.099 155 K HA 0.105 4.425 4.320 -0.000 0.000 0.203 155 K C 0.257 176.833 176.600 -0.040 0.000 1.047 155 K CA 0.548 56.792 56.287 -0.071 0.000 0.963 155 K CB 0.310 32.776 32.500 -0.056 0.000 0.759 155 K HN 0.565 nan 8.250 nan 0.000 0.451 156 D N -1.081 119.254 120.400 -0.108 0.000 2.425 156 D HA 0.087 4.727 4.640 -0.000 0.000 0.240 156 D C -0.392 175.858 176.300 -0.085 0.000 1.080 156 D CA -0.549 53.433 54.000 -0.030 0.000 0.836 156 D CB 0.664 41.442 40.800 -0.036 0.000 1.125 156 D HN -0.009 nan 8.370 nan 0.000 0.525 157 W N 2.149 123.444 121.300 -0.008 0.000 3.047 157 W HA 0.007 4.667 4.660 -0.000 0.000 0.250 157 W C 2.249 178.765 176.519 -0.005 0.000 1.314 157 W CA -0.120 57.223 57.345 -0.003 0.000 1.540 157 W CB -0.005 29.461 29.460 0.010 0.000 1.127 157 W HN 0.357 nan 8.180 nan 0.000 0.679 158 S N 0.680 116.477 115.700 0.162 0.000 2.381 158 S HA -0.254 4.216 4.470 -0.000 0.000 0.230 158 S C 1.402 176.043 174.600 0.069 0.000 1.052 158 S CA 1.634 59.892 58.200 0.097 0.000 1.068 158 S CB -0.309 62.916 63.200 0.042 0.000 0.918 158 S HN 0.352 nan 8.310 nan 0.000 0.448 159 K N 0.679 121.076 120.400 -0.005 0.000 2.498 159 K HA 0.288 4.607 4.320 -0.000 0.000 0.207 159 K C -0.917 175.657 176.600 -0.043 0.000 1.033 159 K CA -0.022 56.208 56.287 -0.095 0.000 1.138 159 K CB 0.897 33.248 32.500 -0.249 0.000 0.860 159 K HN 0.116 nan 8.250 nan 0.000 0.490 160 V N 1.604 121.552 119.914 0.057 0.000 2.483 160 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 160 V C -0.150 176.031 176.094 0.145 0.000 1.035 160 V CA -0.898 61.453 62.300 0.085 0.000 0.896 160 V CB 2.042 33.853 31.823 -0.021 0.000 0.986 160 V HN -0.156 nan 8.190 nan 0.000 0.447 161 V N 5.798 125.748 119.914 0.060 0.000 2.540 161 V HA 0.449 4.569 4.120 -0.000 0.000 0.302 161 V C -0.213 175.852 176.094 -0.049 0.000 1.035 161 V CA -0.553 61.674 62.300 -0.121 0.000 0.873 161 V CB 1.911 33.369 31.823 -0.608 0.000 0.992 161 V HN 0.647 nan 8.190 nan 0.000 0.428 162 L N 4.162 125.387 121.223 0.004 0.000 2.292 162 L HA 0.740 5.080 4.340 -0.000 0.000 0.284 162 L C 0.326 177.181 176.870 -0.025 0.000 1.065 162 L CA -0.268 54.586 54.840 0.023 0.000 0.806 162 L CB 1.505 43.600 42.059 0.060 0.000 1.175 162 L HN 0.787 nan 8.230 nan 0.000 0.431 163 A N 4.318 127.127 122.820 -0.019 0.000 2.310 163 A HA 0.351 4.671 4.320 -0.000 0.000 0.304 163 A C -1.345 176.237 177.584 -0.003 0.000 1.231 163 A CA -0.407 51.622 52.037 -0.013 0.000 0.799 163 A CB 0.586 19.568 19.000 -0.030 0.000 1.162 163 A HN 0.572 nan 8.150 nan 0.000 0.486 164 Y N 2.207 122.437 120.300 -0.117 0.000 2.383 164 Y HA 0.500 5.050 4.550 -0.000 0.000 0.344 164 Y C -0.220 175.599 175.900 -0.135 0.000 0.986 164 Y CA -0.558 57.468 58.100 -0.124 0.000 1.175 164 Y CB 0.781 39.136 38.460 -0.175 0.000 1.152 164 Y HN 0.668 nan 8.280 nan 0.000 0.511 165 E N 9.038 128.794 120.200 -0.740 0.000 2.460 165 E HA 0.231 4.581 4.350 -0.000 0.000 0.249 165 E C -2.866 173.222 176.600 -0.852 0.000 0.962 165 E CA -2.237 53.662 56.400 -0.834 0.000 0.787 165 E CB 1.424 30.796 29.700 -0.545 0.000 1.341 165 E HN 0.453 nan 8.360 nan 0.000 0.407 166 P HA -0.006 nan 4.420 nan 0.000 0.271 166 P C 1.032 177.843 177.300 -0.814 0.000 1.216 166 P CA -0.172 62.370 63.100 -0.931 0.000 0.771 166 P CB 1.502 32.445 31.700 -1.263 0.000 0.864 167 V N 3.598 123.236 119.914 -0.459 0.000 2.407 167 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 167 V C 2.262 178.270 176.094 -0.143 0.000 1.055 167 V CA 1.843 64.016 62.300 -0.212 0.000 1.049 167 V CB -1.502 30.308 31.823 -0.022 0.000 0.662 167 V HN 0.715 nan 8.190 nan 0.000 0.455 168 W N 0.843 122.135 121.300 -0.014 0.000 2.468 168 W HA 0.040 4.699 4.660 -0.001 0.000 0.262 168 W C 1.808 178.334 176.519 0.013 0.000 1.241 168 W CA 0.854 58.200 57.345 0.001 0.000 1.232 168 W CB -0.750 28.716 29.460 0.011 0.000 1.124 168 W HN 0.318 nan 8.180 nan 0.000 0.597 169 A N 0.787 123.433 122.820 -0.289 0.000 2.267 169 A HA 0.255 4.575 4.320 -0.000 0.000 0.213 169 A C 0.833 178.349 177.584 -0.114 0.000 1.192 169 A CA -0.185 51.754 52.037 -0.164 0.000 0.851 169 A CB -0.444 18.321 19.000 -0.391 0.000 0.881 169 A HN 0.188 nan 8.150 nan 0.000 0.494 170 I N 0.638 121.125 120.570 -0.138 0.000 2.308 170 I HA 0.372 4.542 4.170 -0.000 0.000 0.293 170 I C 1.419 177.531 176.117 -0.009 0.000 1.078 170 I CA 0.761 62.008 61.300 -0.090 0.000 1.292 170 I CB 0.495 38.428 38.000 -0.111 0.000 1.423 170 I HN 0.396 nan 8.210 nan 0.000 0.493 171 G N 3.997 112.802 108.800 0.008 0.000 2.179 171 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 171 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 171 G C 0.818 175.741 174.900 0.038 0.000 0.977 171 G CA 0.664 45.781 45.100 0.028 0.000 0.641 171 G HN 0.642 nan 8.290 nan 0.000 0.533 172 T N -2.195 112.389 114.554 0.051 0.000 3.065 172 T HA 0.432 4.781 4.350 -0.000 0.000 0.252 172 T C 2.455 177.198 174.700 0.070 0.000 1.099 172 T CA 1.524 63.666 62.100 0.069 0.000 1.063 172 T CB 0.389 69.321 68.868 0.106 0.000 0.948 172 T HN 2.122 nan 8.240 nan 0.000 0.506 173 G N 2.164 111.004 108.800 0.066 0.000 2.189 173 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.267 173 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.267 173 G C -0.040 174.916 174.900 0.093 0.000 0.975 173 G CA 0.018 45.158 45.100 0.067 0.000 0.644 173 G HN 0.585 nan 8.290 nan 0.000 0.537 174 N N 0.969 119.749 118.700 0.133 0.000 2.936 174 N HA 0.428 5.167 4.740 -0.000 0.000 0.243 174 N C 0.006 175.675 175.510 0.265 0.000 1.149 174 N CA 0.258 53.421 53.050 0.188 0.000 0.914 174 N CB 1.424 40.041 38.487 0.217 0.000 1.179 174 N HN 0.258 nan 8.380 nan 0.000 0.502 175 S N 0.491 116.318 115.700 0.211 0.000 2.584 175 S HA 0.099 4.569 4.470 -0.000 0.000 0.270 175 S C 0.709 175.508 174.600 0.332 0.000 1.346 175 S CA -0.234 58.109 58.200 0.239 0.000 1.018 175 S CB 0.572 63.869 63.200 0.161 0.000 0.899 175 S HN 0.482 nan 8.310 nan 0.000 0.542 176 S N 1.881 117.764 115.700 0.306 0.000 2.568 176 S HA 0.246 4.716 4.470 -0.000 0.000 0.282 176 S C 0.460 175.114 174.600 0.091 0.000 1.338 176 S CA -0.097 58.271 58.200 0.280 0.000 1.045 176 S CB -0.138 63.106 63.200 0.074 0.000 0.873 176 S HN 0.894 nan 8.310 nan 0.000 0.516 177 T N 3.049 117.676 114.554 0.122 0.000 2.828 177 T HA 0.340 4.690 4.350 -0.000 0.000 0.290 177 T C -1.953 172.740 174.700 -0.011 0.000 1.019 177 T CA -1.405 60.724 62.100 0.047 0.000 1.031 177 T CB 0.325 69.228 68.868 0.058 0.000 1.001 177 T HN 0.394 nan 8.240 nan 0.000 0.531 178 P HA -0.104 nan 4.420 nan 0.000 0.217 178 P C 1.479 178.777 177.300 -0.003 0.000 1.148 178 P CA 1.087 64.171 63.100 -0.028 0.000 0.828 178 P CB 0.058 31.757 31.700 -0.002 0.000 0.783 179 Q N -0.905 118.909 119.800 0.023 0.000 2.096 179 Q HA -0.084 4.256 4.340 -0.000 0.000 0.197 179 Q C 2.324 178.362 176.000 0.063 0.000 0.964 179 Q CA 1.328 57.154 55.803 0.038 0.000 0.838 179 Q CB -0.827 27.932 28.738 0.036 0.000 0.906 179 Q HN 0.331 nan 8.270 nan 0.000 0.444 180 Q N -0.105 119.750 119.800 0.092 0.000 2.077 180 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 180 Q C 2.028 178.142 176.000 0.190 0.000 0.989 180 Q CA 1.555 57.454 55.803 0.160 0.000 0.853 180 Q CB -0.285 28.605 28.738 0.253 0.000 0.907 180 Q HN 0.436 nan 8.270 nan 0.000 0.418 181 A N 0.545 123.451 122.820 0.144 0.000 1.873 181 A HA -0.256 4.064 4.320 -0.000 0.000 0.215 181 A C 2.033 179.718 177.584 0.168 0.000 1.186 181 A CA 1.626 53.781 52.037 0.196 0.000 0.616 181 A CB -0.615 18.321 19.000 -0.106 0.000 0.823 181 A HN 0.281 nan 8.150 nan 0.000 0.442 182 Q N 0.478 120.307 119.800 0.048 0.000 2.096 182 Q HA -0.239 4.100 4.340 -0.000 0.000 0.204 182 Q C 1.904 177.956 176.000 0.087 0.000 0.982 182 Q CA 2.537 58.370 55.803 0.050 0.000 0.850 182 Q CB -0.480 28.279 28.738 0.034 0.000 0.901 182 Q HN 0.792 nan 8.270 nan 0.000 0.422 183 E N -1.234 119.012 120.200 0.077 0.000 2.110 183 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 183 E C 1.656 178.276 176.600 0.033 0.000 0.988 183 E CA 1.507 57.942 56.400 0.057 0.000 0.804 183 E CB 0.004 29.736 29.700 0.053 0.000 0.745 183 E HN 0.289 nan 8.360 nan 0.000 0.458 184 V N 0.908 120.827 119.914 0.008 0.000 2.346 184 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 184 V C 2.290 178.320 176.094 -0.108 0.000 1.037 184 V CA 1.816 64.019 62.300 -0.162 0.000 1.029 184 V CB -0.729 30.755 31.823 -0.565 0.000 0.663 184 V HN 0.424 nan 8.190 nan 0.000 0.454 185 H N 0.050 119.056 119.070 -0.108 0.000 2.319 185 H HA -0.230 4.325 4.556 -0.000 0.000 0.299 185 H C 2.441 177.760 175.328 -0.014 0.000 1.092 185 H CA 2.090 58.116 56.048 -0.037 0.000 1.302 185 H CB 0.127 29.901 29.762 0.021 0.000 1.373 185 H HN 0.560 nan 8.280 nan 0.000 0.497 186 E N 1.418 121.691 120.200 0.122 0.000 2.085 186 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 186 E C 2.027 178.677 176.600 0.083 0.000 0.994 186 E CA 1.184 57.625 56.400 0.069 0.000 0.801 186 E CB 0.113 29.851 29.700 0.064 0.000 0.743 186 E HN 0.371 nan 8.360 nan 0.000 0.453 187 K N 0.119 120.582 120.400 0.105 0.000 2.057 187 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 187 K C 2.331 179.113 176.600 0.302 0.000 1.050 187 K CA 1.127 57.541 56.287 0.212 0.000 0.935 187 K CB -0.104 32.506 32.500 0.183 0.000 0.715 187 K HN 0.229 nan 8.250 nan 0.000 0.439 188 L N 0.418 121.748 121.223 0.178 0.000 2.083 188 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 188 L C 2.693 179.629 176.870 0.110 0.000 1.083 188 L CA 1.164 56.085 54.840 0.135 0.000 0.752 188 L CB -0.331 41.701 42.059 -0.044 0.000 0.899 188 L HN 0.177 nan 8.230 nan 0.000 0.433 189 R N 0.154 120.688 120.500 0.058 0.000 2.090 189 R HA -0.097 4.243 4.340 -0.000 0.000 0.228 189 R C 2.288 178.593 176.300 0.009 0.000 1.110 189 R CA 1.220 57.324 56.100 0.007 0.000 0.973 189 R CB -0.377 29.909 30.300 -0.023 0.000 0.869 189 R HN 0.354 nan 8.270 nan 0.000 0.440 190 G N -0.242 108.586 108.800 0.046 0.000 2.432 190 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 190 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 190 G C 1.129 176.026 174.900 -0.005 0.000 1.135 190 G CA 0.536 45.648 45.100 0.020 0.000 0.767 190 G HN 0.535 nan 8.290 nan 0.000 0.550 191 W N 1.046 122.255 121.300 -0.151 0.000 2.355 191 W HA 0.013 4.673 4.660 -0.000 0.000 0.309 191 W C 2.358 178.790 176.519 -0.145 0.000 1.206 191 W CA 1.141 58.339 57.345 -0.246 0.000 1.284 191 W CB -0.194 28.937 29.460 -0.548 0.000 1.145 191 W HN 0.111 nan 8.180 nan 0.000 0.502 192 L N 0.664 121.975 121.223 0.147 0.000 2.083 192 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 192 L C 2.544 179.269 176.870 -0.243 0.000 1.083 192 L CA 1.867 56.664 54.840 -0.072 0.000 0.752 192 L CB -0.974 40.977 42.059 -0.180 0.000 0.899 192 L HN -0.006 nan 8.230 nan 0.000 0.433 193 K N -0.043 120.238 120.400 -0.198 0.000 2.057 193 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 193 K C 2.373 178.805 176.600 -0.280 0.000 1.049 193 K CA 1.797 57.962 56.287 -0.204 0.000 0.931 193 K CB -0.061 32.352 32.500 -0.144 0.000 0.714 193 K HN 0.245 nan 8.250 nan 0.000 0.440 194 S N -1.112 114.355 115.700 -0.388 0.000 2.446 194 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 194 S C 1.376 175.537 174.600 -0.732 0.000 1.016 194 S CA 0.703 58.583 58.200 -0.533 0.000 0.943 194 S CB -0.161 62.682 63.200 -0.595 0.000 0.786 194 S HN 0.510 nan 8.310 nan 0.000 0.508 195 H N -0.924 117.749 119.070 -0.663 0.000 2.750 195 H HA 0.454 5.010 4.556 -0.000 0.000 0.263 195 H C 1.316 176.367 175.328 -0.463 0.000 0.964 195 H CA 0.644 56.254 56.048 -0.731 0.000 1.205 195 H CB 0.856 29.716 29.762 -1.503 0.000 1.454 195 H HN 0.246 nan 8.280 nan 0.000 0.503 196 V N -1.003 118.737 119.914 -0.291 0.000 3.669 196 V HA 0.265 4.385 4.120 -0.000 0.000 0.203 196 V C 0.249 176.253 176.094 -0.151 0.000 1.149 196 V CA 0.562 62.770 62.300 -0.154 0.000 1.346 196 V CB 0.795 32.513 31.823 -0.174 0.000 1.510 196 V HN 0.353 nan 8.190 nan 0.000 0.506 197 S N -1.320 114.269 115.700 -0.185 0.000 2.578 197 S HA 0.295 4.764 4.470 -0.000 0.000 0.272 197 S C -0.077 174.432 174.600 -0.152 0.000 1.145 197 S CA -0.032 58.081 58.200 -0.145 0.000 0.835 197 S CB 1.547 64.690 63.200 -0.095 0.000 1.104 197 S HN 0.260 nan 8.310 nan 0.000 0.458 198 D N 1.503 121.831 120.400 -0.119 0.000 2.104 198 D HA -0.074 4.566 4.640 -0.000 0.000 0.194 198 D C 2.172 178.417 176.300 -0.092 0.000 0.994 198 D CA 2.376 56.316 54.000 -0.101 0.000 0.830 198 D CB -0.525 40.230 40.800 -0.075 0.000 0.959 198 D HN 0.768 nan 8.370 nan 0.000 0.452 199 A N -0.143 122.631 122.820 -0.076 0.000 1.917 199 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 199 A C 2.583 180.119 177.584 -0.080 0.000 1.182 199 A CA 1.825 53.827 52.037 -0.058 0.000 0.633 199 A CB -0.820 18.159 19.000 -0.035 0.000 0.819 199 A HN 0.228 nan 8.150 nan 0.000 0.448 200 V N -0.463 119.369 119.914 -0.137 0.000 2.453 200 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 200 V C 3.021 178.960 176.094 -0.258 0.000 1.048 200 V CA 1.653 63.813 62.300 -0.234 0.000 1.049 200 V CB -1.080 30.483 31.823 -0.434 0.000 0.672 200 V HN 0.630 nan 8.190 nan 0.000 0.457 201 A N 0.845 123.534 122.820 -0.220 0.000 1.883 201 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 201 A C 2.221 179.738 177.584 -0.112 0.000 1.186 201 A CA 2.103 54.038 52.037 -0.170 0.000 0.624 201 A CB -0.522 18.395 19.000 -0.139 0.000 0.822 201 A HN 0.747 nan 8.150 nan 0.000 0.444 202 Q N -0.342 119.408 119.800 -0.083 0.000 2.378 202 Q HA -0.041 4.299 4.340 -0.000 0.000 0.205 202 Q C 1.651 177.636 176.000 -0.025 0.000 0.954 202 Q CA 1.582 57.357 55.803 -0.047 0.000 0.901 202 Q CB -0.306 28.414 28.738 -0.029 0.000 0.981 202 Q HN 0.669 nan 8.270 nan 0.000 0.483 203 S N -0.560 115.122 115.700 -0.031 0.000 2.511 203 S HA 0.111 4.580 4.470 -0.000 0.000 0.214 203 S C 0.563 175.174 174.600 0.018 0.000 0.997 203 S CA -0.327 57.876 58.200 0.005 0.000 0.908 203 S CB 0.248 63.458 63.200 0.017 0.000 0.803 203 S HN 0.166 nan 8.310 nan 0.000 0.504 204 T N 3.701 118.244 114.554 -0.019 0.000 2.749 204 T HA 0.434 4.784 4.350 -0.000 0.000 0.295 204 T C -0.225 174.479 174.700 0.008 0.000 0.936 204 T CA -0.367 61.739 62.100 0.009 0.000 1.060 204 T CB 0.649 69.479 68.868 -0.063 0.000 0.904 204 T HN 0.177 nan 8.240 nan 0.000 0.500 205 R N 2.743 123.251 120.500 0.015 0.000 2.449 205 R HA 0.313 4.653 4.340 -0.000 0.000 0.296 205 R C -0.148 176.141 176.300 -0.018 0.000 1.047 205 R CA 0.115 56.208 56.100 -0.011 0.000 1.018 205 R CB -0.093 30.164 30.300 -0.071 0.000 0.962 205 R HN 0.597 nan 8.270 nan 0.000 0.428 206 I N 5.736 126.326 120.570 0.034 0.000 2.382 206 I HA 0.320 4.489 4.170 -0.000 0.000 0.285 206 I C 0.193 176.432 176.117 0.203 0.000 1.007 206 I CA -0.697 60.639 61.300 0.060 0.000 1.142 206 I CB 0.763 38.782 38.000 0.033 0.000 1.289 206 I HN 0.524 nan 8.210 nan 0.000 0.453 207 I N 3.130 123.784 120.570 0.140 0.000 2.577 207 I HA 0.510 4.680 4.170 -0.000 0.000 0.305 207 I C -1.114 175.235 176.117 0.386 0.000 0.986 207 I CA -0.743 60.661 61.300 0.173 0.000 1.189 207 I CB 1.722 39.732 38.000 0.017 0.000 1.355 207 I HN 0.482 nan 8.210 nan 0.000 0.476 208 Y N 3.511 123.993 120.300 0.302 0.000 2.352 208 Y HA 0.772 5.322 4.550 -0.000 0.000 0.326 208 Y C -0.062 176.018 175.900 0.301 0.000 1.166 208 Y CA -0.285 58.050 58.100 0.391 0.000 1.182 208 Y CB 1.661 40.360 38.460 0.399 0.000 1.216 208 Y HN 0.859 nan 8.280 nan 0.000 0.474 209 G N 1.117 109.316 108.800 -1.003 0.000 2.660 209 G HA2 0.550 4.510 3.960 -0.000 0.000 0.294 209 G HA3 0.550 4.510 3.960 -0.000 0.000 0.294 209 G C -0.803 173.383 174.900 -1.190 0.000 1.369 209 G CA -0.697 43.897 45.100 -0.843 0.000 0.912 209 G HN 1.449 nan 8.290 nan 0.000 0.479 210 G N -0.462 107.991 108.800 -0.580 0.000 2.594 210 G HA2 0.401 4.361 3.960 -0.000 0.000 0.422 210 G HA3 0.401 4.361 3.960 -0.000 0.000 0.422 210 G C 0.323 175.210 174.900 -0.022 0.000 1.190 210 G CA 0.237 45.147 45.100 -0.316 0.000 1.234 210 G HN 1.901 nan 8.290 nan 0.000 0.584 211 S N -1.948 113.749 115.700 -0.005 0.000 3.682 211 S HA -0.217 4.253 4.470 -0.000 0.000 0.354 211 S C 0.935 175.571 174.600 0.060 0.000 1.034 211 S CA 0.715 58.942 58.200 0.045 0.000 1.084 211 S CB -1.383 61.860 63.200 0.071 0.000 0.903 211 S HN 1.784 nan 8.310 nan 0.000 0.470 212 V N 2.240 122.173 119.914 0.032 0.000 2.572 212 V HA 0.482 4.602 4.120 -0.000 0.000 0.291 212 V C 1.073 177.130 176.094 -0.061 0.000 1.039 212 V CA 0.725 62.990 62.300 -0.059 0.000 1.055 212 V CB 1.086 32.785 31.823 -0.207 0.000 0.969 212 V HN 0.719 nan 8.190 nan 0.000 0.482 213 T N 1.290 115.797 114.554 -0.078 0.000 2.864 213 T HA 0.564 4.914 4.350 -0.000 0.000 0.289 213 T C 1.209 175.877 174.700 -0.054 0.000 1.082 213 T CA -0.037 62.042 62.100 -0.035 0.000 1.009 213 T CB 1.671 70.534 68.868 -0.008 0.000 1.234 213 T HN 0.627 nan 8.240 nan 0.000 0.526 214 G N -0.088 108.702 108.800 -0.016 0.000 2.442 214 G HA2 0.062 4.022 3.960 -0.000 0.000 0.219 214 G HA3 0.062 4.022 3.960 -0.000 0.000 0.219 214 G C 1.419 176.311 174.900 -0.013 0.000 1.141 214 G CA 0.719 45.813 45.100 -0.011 0.000 0.763 214 G HN 1.111 nan 8.290 nan 0.000 0.554 215 G N 0.588 109.383 108.800 -0.009 0.000 2.511 215 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.217 215 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.217 215 G C 1.321 176.217 174.900 -0.006 0.000 1.133 215 G CA 0.968 46.066 45.100 -0.003 0.000 0.792 215 G HN 0.711 nan 8.290 nan 0.000 0.539 216 N N -0.805 117.881 118.700 -0.022 0.000 2.171 216 N HA -0.010 4.729 4.740 -0.000 0.000 0.212 216 N C 2.060 177.546 175.510 -0.041 0.000 1.184 216 N CA 0.469 53.507 53.050 -0.020 0.000 0.888 216 N CB -0.245 38.237 38.487 -0.009 0.000 1.038 216 N HN 0.293 nan 8.380 nan 0.000 0.517 217 C N 0.587 119.836 119.300 -0.084 0.000 2.450 217 C HA 0.186 4.646 4.460 -0.000 0.000 0.279 217 C C 2.379 177.441 174.990 0.120 0.000 1.335 217 C CA 0.253 59.187 59.018 -0.140 0.000 1.749 217 C CB -0.849 26.743 27.740 -0.248 0.000 1.963 217 C HN 0.272 nan 8.230 nan 0.000 0.501 218 K N 1.020 121.465 120.400 0.076 0.000 2.026 218 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 218 K C 2.292 178.942 176.600 0.082 0.000 1.048 218 K CA 1.754 58.087 56.287 0.077 0.000 0.929 218 K CB -0.330 32.188 32.500 0.030 0.000 0.713 218 K HN 0.598 nan 8.250 nan 0.000 0.439 219 E N 0.828 121.065 120.200 0.061 0.000 2.153 219 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 219 E C 2.083 178.728 176.600 0.075 0.000 0.988 219 E CA 0.718 57.149 56.400 0.051 0.000 0.811 219 E CB 0.017 29.735 29.700 0.029 0.000 0.746 219 E HN 0.225 nan 8.360 nan 0.000 0.466 220 L N 0.139 121.440 121.223 0.131 0.000 2.056 220 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 220 L C 2.475 179.484 176.870 0.231 0.000 1.078 220 L CA 1.135 56.087 54.840 0.186 0.000 0.749 220 L CB -0.283 41.956 42.059 0.301 0.000 0.901 220 L HN 0.094 nan 8.230 nan 0.000 0.433 221 A N -0.621 122.405 122.820 0.343 0.000 2.066 221 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 221 A C 2.418 180.036 177.584 0.057 0.000 1.157 221 A CA 1.483 53.637 52.037 0.194 0.000 0.670 221 A CB -0.502 18.637 19.000 0.231 0.000 0.804 221 A HN 0.492 nan 8.150 nan 0.000 0.453 222 S N -0.682 115.046 115.700 0.047 0.000 2.562 222 S HA 0.019 4.489 4.470 -0.000 0.000 0.221 222 S C 0.678 175.295 174.600 0.029 0.000 0.975 222 S CA -0.179 58.030 58.200 0.016 0.000 0.918 222 S CB -0.225 62.979 63.200 0.007 0.000 0.772 222 S HN 0.478 nan 8.310 nan 0.000 0.531 223 Q N 1.513 121.332 119.800 0.033 0.000 2.337 223 Q HA 0.077 4.417 4.340 -0.000 0.000 0.270 223 Q C 0.867 176.920 176.000 0.088 0.000 1.002 223 Q CA 0.142 55.970 55.803 0.041 0.000 0.888 223 Q CB 0.299 29.035 28.738 -0.002 0.000 1.222 223 Q HN 0.515 nan 8.270 nan 0.000 0.400 224 H N 2.782 121.849 119.070 -0.005 0.000 2.353 224 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 224 H C 0.229 175.567 175.328 0.017 0.000 1.103 224 H CA 1.895 57.948 56.048 0.007 0.000 1.293 224 H CB 0.575 30.345 29.762 0.014 0.000 1.372 224 H HN 0.567 nan 8.280 nan 0.000 0.501 225 D N -0.245 120.165 120.400 0.017 0.000 2.395 225 D HA 0.077 4.717 4.640 -0.000 0.000 0.213 225 D C -0.240 176.073 176.300 0.022 0.000 1.110 225 D CA 0.013 53.999 54.000 -0.023 0.000 0.835 225 D CB 1.069 41.871 40.800 0.003 0.000 0.965 225 D HN 0.061 nan 8.370 nan 0.000 0.505 226 V N 2.131 121.981 119.914 -0.106 0.000 2.406 226 V HA 0.079 4.199 4.120 -0.000 0.000 0.272 226 V C 0.557 176.623 176.094 -0.047 0.000 1.043 226 V CA -0.099 62.067 62.300 -0.223 0.000 0.915 226 V CB 1.697 33.335 31.823 -0.308 0.000 0.988 226 V HN -0.063 nan 8.190 nan 0.000 0.466 227 D N 3.565 123.958 120.400 -0.012 0.000 2.440 227 D HA 0.437 5.077 4.640 -0.000 0.000 0.216 227 D C 0.802 177.017 176.300 -0.140 0.000 1.150 227 D CA 0.956 54.980 54.000 0.040 0.000 0.832 227 D CB 1.263 42.095 40.800 0.053 0.000 0.992 227 D HN 0.810 nan 8.370 nan 0.000 0.502 228 G N -0.086 108.429 108.800 -0.474 0.000 2.320 228 G HA2 0.192 4.152 3.960 -0.000 0.000 0.274 228 G HA3 0.192 4.152 3.960 -0.000 0.000 0.274 228 G C -1.773 172.540 174.900 -0.979 0.000 1.324 228 G CA -1.068 43.370 45.100 -1.103 0.000 0.957 228 G HN -0.005 nan 8.290 nan 0.000 0.481 229 F N -0.932 118.961 119.950 -0.095 0.000 2.601 229 F HA 0.752 5.279 4.527 -0.000 0.000 0.309 229 F C -0.378 175.457 175.800 0.058 0.000 1.089 229 F CA -0.875 57.151 58.000 0.044 0.000 0.940 229 F CB 2.200 41.248 39.000 0.079 0.000 1.273 229 F HN 0.484 nan 8.300 nan 0.000 0.450 230 L N 3.266 124.634 121.223 0.242 0.000 2.298 230 L HA 0.778 5.118 4.340 -0.000 0.000 0.284 230 L C -1.145 175.801 176.870 0.127 0.000 1.013 230 L CA -0.623 54.309 54.840 0.153 0.000 0.824 230 L CB 1.211 43.315 42.059 0.074 0.000 1.221 230 L HN 0.380 nan 8.230 nan 0.000 0.418 231 V N 5.608 125.619 119.914 0.162 0.000 2.417 231 V HA 0.689 4.809 4.120 -0.000 0.000 0.291 231 V C 0.693 176.831 176.094 0.075 0.000 1.024 231 V CA 0.017 62.401 62.300 0.141 0.000 0.861 231 V CB 0.865 32.857 31.823 0.281 0.000 0.985 231 V HN 0.865 nan 8.190 nan 0.000 0.436 232 G N 3.097 111.926 108.800 0.049 0.000 2.593 232 G HA2 0.264 4.224 3.960 -0.000 0.000 0.212 232 G HA3 0.264 4.224 3.960 -0.000 0.000 0.212 232 G C 1.387 176.303 174.900 0.027 0.000 1.934 232 G CA 0.629 45.751 45.100 0.037 0.000 0.861 232 G HN 0.895 nan 8.290 nan 0.000 0.629 233 G N 0.761 109.575 108.800 0.023 0.000 2.432 233 G HA2 0.091 4.051 3.960 -0.000 0.000 0.219 233 G HA3 0.091 4.051 3.960 -0.000 0.000 0.219 233 G C 1.835 176.736 174.900 0.002 0.000 1.135 233 G CA 1.627 46.733 45.100 0.010 0.000 0.767 233 G HN 0.774 nan 8.290 nan 0.000 0.550 234 A N 1.018 123.853 122.820 0.026 0.000 2.167 234 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 234 A C 2.559 180.178 177.584 0.057 0.000 1.151 234 A CA 1.707 53.774 52.037 0.050 0.000 0.735 234 A CB -0.409 18.636 19.000 0.075 0.000 0.802 234 A HN 0.641 nan 8.150 nan 0.000 0.467 235 S N -0.086 115.589 115.700 -0.043 0.000 2.447 235 S HA -0.011 4.458 4.470 -0.000 0.000 0.233 235 S C 1.438 175.844 174.600 -0.323 0.000 1.006 235 S CA 1.040 59.017 58.200 -0.373 0.000 0.957 235 S CB -0.535 62.438 63.200 -0.379 0.000 0.773 235 S HN 0.480 nan 8.310 nan 0.000 0.507 236 L N 0.131 121.238 121.223 -0.194 0.000 2.591 236 L HA 0.315 4.655 4.340 -0.000 0.000 0.228 236 L C 0.543 177.321 176.870 -0.153 0.000 1.133 236 L CA 0.218 54.912 54.840 -0.244 0.000 0.880 236 L CB -0.217 41.732 42.059 -0.184 0.000 1.033 236 L HN 0.203 nan 8.230 nan 0.000 0.450 237 K N -0.658 119.701 120.400 -0.067 0.000 2.350 237 K HA 0.370 4.690 4.320 -0.000 0.000 0.241 237 K C -1.843 174.782 176.600 0.041 0.000 0.994 237 K CA -1.858 54.420 56.287 -0.015 0.000 0.839 237 K CB 1.323 33.828 32.500 0.007 0.000 1.244 237 K HN -0.412 nan 8.250 nan 0.000 0.443 238 P HA -0.245 nan 4.420 nan 0.000 0.219 238 P C 0.754 178.105 177.300 0.084 0.000 1.146 238 P CA 1.267 64.399 63.100 0.054 0.000 0.808 238 P CB 0.116 31.832 31.700 0.027 0.000 0.779 239 E N -1.233 119.016 120.200 0.082 0.000 2.472 239 E HA -0.187 4.163 4.350 -0.000 0.000 0.200 239 E C 1.607 178.282 176.600 0.125 0.000 1.046 239 E CA 0.256 56.703 56.400 0.078 0.000 0.871 239 E CB -1.030 28.702 29.700 0.053 0.000 0.806 239 E HN 0.158 nan 8.360 nan 0.000 0.533 240 F N 1.963 121.920 119.950 0.012 0.000 2.202 240 F HA -0.188 4.339 4.527 -0.000 0.000 0.301 240 F C 1.900 177.724 175.800 0.040 0.000 1.082 240 F CA 1.077 59.094 58.000 0.029 0.000 1.313 240 F CB -0.178 38.847 39.000 0.041 0.000 1.024 240 F HN -0.113 nan 8.300 nan 0.000 0.495 241 V N 0.485 120.408 119.914 0.015 0.000 2.287 241 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 241 V C 2.182 178.237 176.094 -0.064 0.000 1.053 241 V CA 2.287 64.550 62.300 -0.061 0.000 1.027 241 V CB -0.734 31.093 31.823 0.008 0.000 0.646 241 V HN 0.279 nan 8.190 nan 0.000 0.447 242 D N -0.080 120.309 120.400 -0.018 0.000 2.144 242 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 242 D C 2.058 178.356 176.300 -0.003 0.000 0.984 242 D CA 1.395 55.392 54.000 -0.005 0.000 0.834 242 D CB -0.094 40.712 40.800 0.009 0.000 0.955 242 D HN 0.432 nan 8.370 nan 0.000 0.465 243 I N 0.746 121.301 120.570 -0.025 0.000 2.286 243 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 243 I C 2.408 178.589 176.117 0.107 0.000 1.104 243 I CA 0.551 61.865 61.300 0.024 0.000 1.397 243 I CB -0.089 37.901 38.000 -0.017 0.000 1.072 243 I HN -0.097 nan 8.210 nan 0.000 0.417 244 I N 1.079 121.586 120.570 -0.104 0.000 2.335 244 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 244 I C 1.049 177.224 176.117 0.097 0.000 1.129 244 I CA 1.246 62.513 61.300 -0.055 0.000 1.402 244 I CB -0.374 37.463 38.000 -0.271 0.000 1.069 244 I HN 0.300 nan 8.210 nan 0.000 0.424 245 N N 0.857 119.573 118.700 0.027 0.000 2.327 245 N HA 0.196 4.936 4.740 -0.000 0.000 0.231 245 N C 1.344 176.820 175.510 -0.057 0.000 1.130 245 N CA 0.369 53.413 53.050 -0.010 0.000 0.845 245 N CB 0.473 38.965 38.487 0.009 0.000 1.073 245 N HN 0.225 nan 8.380 nan 0.000 0.496 246 A N 0.746 123.551 122.820 -0.026 0.000 2.015 246 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 246 A C 2.016 179.471 177.584 -0.216 0.000 1.163 246 A CA 1.112 53.135 52.037 -0.023 0.000 0.646 246 A CB -0.002 19.162 19.000 0.272 0.000 0.806 246 A HN 0.125 nan 8.150 nan 0.000 0.448 247 K N -1.014 119.071 120.400 -0.525 0.000 2.400 247 K HA 0.069 4.389 4.320 -0.000 0.000 0.194 247 K C -0.065 176.293 176.600 -0.404 0.000 1.033 247 K CA 0.368 56.308 56.287 -0.579 0.000 1.021 247 K CB 0.065 32.019 32.500 -0.909 0.000 0.808 247 K HN 0.581 nan 8.250 nan 0.000 0.505 248 H N 0.000 118.995 119.070 -0.125 0.000 2.539 248 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 248 H CA 0.000 56.004 56.048 -0.073 0.000 1.023 248 H CB 0.000 29.726 29.762 -0.060 0.000 1.292 248 H HN 0.000 nan 8.280 nan 0.000 0.496