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 2p9u_1_C DATA FIRST_RESID 2 DATA SEQUENCE AYHSFLVEPI SCHAWNKDRT QIAICPNNHE VHIYEKSGNK WVQVHELKEH DATA SEQUENCE NGQVTGVDWA PDSNRIVTCG TDRNAYVWTL KGRTWKPTLV ILRINRAARC DATA SEQUENCE VRWAPNEKKF AVGSGSRVIS ICYFEQENDW WVCKHIKKPI RSTVLSLDWH DATA SEQUENCE PNSVLLAAGS CDFKCRIFSA YIKEVEERPA PTPWGSKMPF GELMFESSSS DATA SEQUENCE CGWVHGVCFS ANGSRVAWVS HDSTVCLADA DKKMAVATLA SETLPLLAVT DATA SEQUENCE FITESSLVAA GHDCFPVLFT YDSAAGKLSF GGRLDVPXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXAGL DSLHKNSVSQ ISVLSGGKAK CSQFCTTGMD DATA SEQUENCE GGMSIWDVRS LESALKDLKI V 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.436 177.584 -0.246 0.000 1.274 2 A CA 0.000 51.865 52.037 -0.286 0.000 0.836 2 A CB 0.000 18.863 19.000 -0.229 0.000 0.831 3 Y N 1.817 121.953 120.300 -0.273 0.000 2.420 3 Y HA 0.783 5.333 4.550 0.001 0.000 0.334 3 Y C -0.253 175.585 175.900 -0.104 0.000 1.094 3 Y CA -0.356 57.603 58.100 -0.235 0.000 1.126 3 Y CB 1.457 39.756 38.460 -0.269 0.000 1.217 3 Y HN 0.838 nan 8.280 nan 0.000 0.462 4 H N 2.211 120.808 119.070 -0.788 0.000 2.947 4 H HA 0.384 4.940 4.556 0.001 0.000 0.354 4 H C -1.579 173.170 175.328 -0.966 0.000 1.085 4 H CA -0.570 55.082 56.048 -0.661 0.000 1.253 4 H CB 1.668 31.080 29.762 -0.583 0.000 1.757 4 H HN 0.550 nan 8.280 nan 0.000 0.523 5 S N 4.907 119.878 115.700 -1.214 0.000 2.422 5 S HA 0.212 4.683 4.470 0.001 0.000 0.298 5 S C 0.168 174.213 174.600 -0.924 0.000 1.118 5 S CA -0.526 57.197 58.200 -0.796 0.000 1.083 5 S CB -0.118 62.913 63.200 -0.282 0.000 0.971 5 S HN 0.618 nan 8.310 nan 0.000 0.478 6 F N 4.750 124.397 119.950 -0.505 0.000 2.619 6 F HA 0.364 4.891 4.527 0.001 0.000 0.293 6 F C 0.715 176.396 175.800 -0.199 0.000 1.119 6 F CA 0.032 57.799 58.000 -0.388 0.000 1.445 6 F CB 0.315 39.043 39.000 -0.454 0.000 1.119 6 F HN 0.622 nan 8.300 nan 0.000 0.573 7 L N -4.282 116.945 121.223 0.006 0.000 3.170 7 L HA 0.341 4.682 4.340 0.001 0.000 0.286 7 L C 0.005 176.886 176.870 0.019 0.000 1.006 7 L CA -0.984 53.871 54.840 0.025 0.000 0.993 7 L CB 1.437 43.528 42.059 0.053 0.000 1.549 7 L HN -0.327 nan 8.230 nan 0.000 0.387 8 V N -3.725 116.205 119.914 0.027 0.000 3.621 8 V HA 0.444 4.565 4.120 0.001 0.000 0.285 8 V C 0.494 176.611 176.094 0.038 0.000 1.346 8 V CA 0.209 62.530 62.300 0.036 0.000 1.104 8 V CB -0.202 31.638 31.823 0.030 0.000 0.913 8 V HN 0.719 nan 8.190 nan 0.000 0.432 9 E N 1.177 121.395 120.200 0.029 0.000 2.227 9 E HA 0.465 4.816 4.350 0.001 0.000 0.268 9 E C -2.722 173.890 176.600 0.020 0.000 0.990 9 E CA -2.589 53.824 56.400 0.021 0.000 0.856 9 E CB 1.529 31.233 29.700 0.007 0.000 1.159 9 E HN 0.174 nan 8.360 nan 0.000 0.401 10 P HA -0.050 nan 4.420 nan 0.000 0.265 10 P C -0.733 176.562 177.300 -0.008 0.000 1.187 10 P CA 0.633 63.740 63.100 0.013 0.000 0.766 10 P CB 0.348 32.050 31.700 0.004 0.000 0.820 11 I N 2.577 123.147 120.570 -0.000 0.000 2.291 11 I HA 0.027 4.198 4.170 0.001 0.000 0.290 11 I C 1.312 177.416 176.117 -0.022 0.000 1.050 11 I CA 0.200 61.483 61.300 -0.029 0.000 1.245 11 I CB 0.579 38.575 38.000 -0.006 0.000 1.405 11 I HN 0.367 nan 8.210 nan 0.000 0.478 12 S N 4.508 120.177 115.700 -0.051 0.000 2.383 12 S HA -0.114 4.357 4.470 0.001 0.000 0.229 12 S C 0.502 175.074 174.600 -0.045 0.000 1.030 12 S CA 0.744 58.913 58.200 -0.051 0.000 1.002 12 S CB -0.227 62.930 63.200 -0.072 0.000 0.829 12 S HN 0.860 nan 8.310 nan 0.000 0.467 13 C N -0.233 119.037 119.300 -0.049 0.000 3.275 13 C HA 0.742 5.202 4.460 0.001 0.000 0.340 13 C C -0.880 174.099 174.990 -0.019 0.000 1.366 13 C CA -1.243 57.743 59.018 -0.053 0.000 1.227 13 C CB 1.201 28.888 27.740 -0.089 0.000 1.512 13 C HN 0.649 nan 8.230 nan 0.000 0.461 14 H N 0.398 119.450 119.070 -0.030 0.000 2.990 14 H HA 0.862 5.419 4.556 0.001 0.000 0.343 14 H C -1.206 174.143 175.328 0.035 0.000 1.270 14 H CA -0.162 55.849 56.048 -0.061 0.000 1.118 14 H CB 1.573 31.285 29.762 -0.084 0.000 1.861 14 H HN 1.862 nan 8.280 nan 0.000 0.544 15 A N 1.088 124.035 122.820 0.211 0.000 2.540 15 A HA 0.482 4.802 4.320 0.001 0.000 0.297 15 A C -2.317 175.482 177.584 0.358 0.000 1.056 15 A CA -0.771 51.471 52.037 0.342 0.000 0.700 15 A CB 1.157 20.348 19.000 0.319 0.000 1.280 15 A HN 0.555 nan 8.150 nan 0.000 0.398 16 W N 2.085 123.563 121.300 0.297 0.000 2.570 16 W HA 0.516 5.177 4.660 0.002 0.000 0.337 16 W C 0.610 176.904 176.519 -0.375 0.000 1.067 16 W CA -0.145 57.219 57.345 0.032 0.000 1.229 16 W CB 1.385 30.875 29.460 0.050 0.000 1.355 16 W HN 0.910 nan 8.180 nan 0.000 0.555 17 N N 1.159 119.383 118.700 -0.794 0.000 2.285 17 N HA 0.056 4.797 4.740 0.001 0.000 0.262 17 N C 0.992 176.238 175.510 -0.439 0.000 1.299 17 N CA -0.152 52.065 53.050 -1.388 0.000 0.930 17 N CB 0.282 37.903 38.487 -1.442 0.000 1.157 17 N HN 0.527 nan 8.380 nan 0.000 0.532 18 K N -1.087 119.117 120.400 -0.327 0.000 2.009 18 K HA -0.152 4.168 4.320 0.001 0.000 0.210 18 K C 0.054 176.618 176.600 -0.061 0.000 1.049 18 K CA 1.754 57.973 56.287 -0.113 0.000 0.929 18 K CB -0.188 32.279 32.500 -0.056 0.000 0.714 18 K HN 0.499 nan 8.250 nan 0.000 0.440 19 D N 0.535 120.904 120.400 -0.052 0.000 2.328 19 D HA 0.007 4.648 4.640 0.001 0.000 0.226 19 D C -0.372 175.928 176.300 -0.000 0.000 1.066 19 D CA 0.188 54.177 54.000 -0.018 0.000 0.861 19 D CB 0.337 41.138 40.800 0.001 0.000 0.912 19 D HN 0.126 nan 8.370 nan 0.000 0.521 20 R N -0.434 120.081 120.500 0.024 0.000 3.264 20 R HA -0.145 4.196 4.340 0.001 0.000 0.251 20 R C 0.702 177.162 176.300 0.265 0.000 0.971 20 R CA 0.352 56.521 56.100 0.115 0.000 0.658 20 R CB -3.392 26.781 30.300 -0.212 0.000 1.095 20 R HN 0.130 nan 8.270 nan 0.000 0.443 21 T N -0.809 113.901 114.554 0.259 0.000 2.990 21 T HA 0.136 4.486 4.350 0.001 0.000 0.249 21 T C 0.398 175.290 174.700 0.319 0.000 1.039 21 T CA 0.614 62.854 62.100 0.234 0.000 1.036 21 T CB 0.545 69.484 68.868 0.117 0.000 0.994 21 T HN 0.307 nan 8.240 nan 0.000 0.489 22 Q N 0.487 120.457 119.800 0.284 0.000 2.389 22 Q HA 0.626 4.967 4.340 0.001 0.000 0.277 22 Q C -1.551 174.447 176.000 -0.002 0.000 1.082 22 Q CA -0.603 55.341 55.803 0.234 0.000 0.810 22 Q CB 3.276 32.176 28.738 0.269 0.000 1.374 22 Q HN 0.271 nan 8.270 nan 0.000 0.422 23 I N 0.613 121.065 120.570 -0.198 0.000 2.498 23 I HA 0.706 4.877 4.170 0.001 0.000 0.290 23 I C -1.412 174.558 176.117 -0.244 0.000 1.032 23 I CA -0.727 60.169 61.300 -0.673 0.000 1.073 23 I CB 1.481 38.508 38.000 -1.622 0.000 1.251 23 I HN 0.766 nan 8.210 nan 0.000 0.426 24 A N 8.615 131.379 122.820 -0.094 0.000 2.276 24 A HA 0.752 5.073 4.320 0.001 0.000 0.316 24 A C -0.595 176.875 177.584 -0.190 0.000 1.229 24 A CA -0.561 51.405 52.037 -0.118 0.000 0.851 24 A CB 0.519 19.435 19.000 -0.139 0.000 1.165 24 A HN 0.750 nan 8.150 nan 0.000 0.513 25 I N -0.664 119.762 120.570 -0.239 0.000 2.934 25 I HA 0.737 4.907 4.170 0.001 0.000 0.306 25 I C -0.777 175.188 176.117 -0.254 0.000 1.110 25 I CA -0.966 60.186 61.300 -0.247 0.000 1.019 25 I CB 2.041 39.800 38.000 -0.402 0.000 1.227 25 I HN 0.523 nan 8.210 nan 0.000 0.434 26 C N 5.768 124.935 119.300 -0.223 0.000 2.291 26 C HA 0.581 5.042 4.460 0.001 0.000 0.322 26 C C -2.189 172.668 174.990 -0.221 0.000 1.205 26 C CA -1.723 57.148 59.018 -0.245 0.000 1.495 26 C CB 0.850 28.478 27.740 -0.187 0.000 2.127 26 C HN 0.680 nan 8.230 nan 0.000 0.452 27 P HA 0.134 nan 4.420 nan 0.000 0.225 27 P C -0.032 177.191 177.300 -0.129 0.000 1.768 27 P CA 0.531 63.518 63.100 -0.188 0.000 0.943 27 P CB -0.476 31.102 31.700 -0.204 0.000 1.936 28 N N 0.901 119.540 118.700 -0.102 0.000 2.735 28 N HA -0.186 4.555 4.740 0.001 0.000 0.248 28 N C -0.805 174.663 175.510 -0.069 0.000 1.083 28 N CA 0.932 53.943 53.050 -0.065 0.000 0.703 28 N CB -1.674 36.788 38.487 -0.043 0.000 1.005 28 N HN 0.506 nan 8.380 nan 0.000 0.550 29 N N -1.962 116.685 118.700 -0.087 0.000 3.229 29 N HA 0.350 5.091 4.740 0.001 0.000 0.315 29 N C -0.179 175.365 175.510 0.057 0.000 1.520 29 N CA -0.814 52.186 53.050 -0.084 0.000 0.769 29 N CB 0.475 38.878 38.487 -0.140 0.000 1.766 29 N HN 0.059 nan 8.380 nan 0.000 0.618 30 H N 0.074 119.124 119.070 -0.034 0.000 2.539 30 H HA 0.267 4.824 4.556 0.001 0.000 0.267 30 H C -0.457 174.881 175.328 0.017 0.000 0.982 30 H CA 0.406 56.462 56.048 0.014 0.000 1.146 30 H CB -0.025 29.776 29.762 0.065 0.000 1.382 30 H HN 0.425 nan 8.280 nan 0.000 0.577 31 E N -0.161 120.060 120.200 0.035 0.000 2.264 31 E HA 0.550 4.901 4.350 0.001 0.000 0.260 31 E C -0.722 175.761 176.600 -0.194 0.000 0.961 31 E CA -1.007 55.366 56.400 -0.044 0.000 0.834 31 E CB 2.760 32.452 29.700 -0.013 0.000 1.230 31 E HN -0.191 nan 8.360 nan 0.000 0.412 32 V N 2.214 121.996 119.914 -0.221 0.000 2.482 32 V HA 0.203 4.323 4.120 0.001 0.000 0.295 32 V C -1.230 174.767 176.094 -0.161 0.000 1.026 32 V CA -0.853 61.265 62.300 -0.305 0.000 0.856 32 V CB 1.126 32.678 31.823 -0.452 0.000 1.001 32 V HN 0.578 nan 8.190 nan 0.000 0.424 33 H N 4.719 123.651 119.070 -0.230 0.000 2.467 33 H HA 0.584 5.140 4.556 0.001 0.000 0.326 33 H C -0.215 174.974 175.328 -0.233 0.000 1.094 33 H CA -0.917 54.996 56.048 -0.226 0.000 1.253 33 H CB 1.522 31.213 29.762 -0.118 0.000 1.439 33 H HN 0.478 nan 8.280 nan 0.000 0.479 34 I N 4.337 124.825 120.570 -0.137 0.000 2.321 34 I HA 0.170 4.340 4.170 0.001 0.000 0.291 34 I C -0.520 175.533 176.117 -0.108 0.000 0.998 34 I CA -0.556 60.708 61.300 -0.059 0.000 1.227 34 I CB 0.471 38.490 38.000 0.031 0.000 1.368 34 I HN 0.369 nan 8.210 nan 0.000 0.466 35 Y N 4.477 124.771 120.300 -0.011 0.000 2.457 35 Y HA 0.543 5.094 4.550 0.002 0.000 0.333 35 Y C 0.160 176.270 175.900 0.349 0.000 1.119 35 Y CA -0.637 57.556 58.100 0.155 0.000 1.143 35 Y CB 1.690 40.229 38.460 0.131 0.000 1.230 35 Y HN 0.493 nan 8.280 nan 0.000 0.469 36 E N 1.413 121.961 120.200 0.581 0.000 2.383 36 E HA 0.409 4.760 4.350 0.001 0.000 0.275 36 E C -1.632 175.091 176.600 0.204 0.000 0.918 36 E CA -0.968 55.672 56.400 0.399 0.000 0.764 36 E CB 1.597 31.425 29.700 0.213 0.000 1.252 36 E HN 0.548 nan 8.360 nan 0.000 0.449 37 K N 0.976 121.268 120.400 -0.181 0.000 2.118 37 K HA 0.380 4.701 4.320 0.001 0.000 0.267 37 K C -0.817 175.651 176.600 -0.220 0.000 0.991 37 K CA -0.568 55.432 56.287 -0.478 0.000 0.916 37 K CB 1.732 33.747 32.500 -0.808 0.000 1.041 37 K HN 0.218 nan 8.250 nan 0.000 0.455 38 S N 1.148 116.727 115.700 -0.202 0.000 2.774 38 S HA 0.496 4.967 4.470 0.001 0.000 0.297 38 S C 0.253 174.773 174.600 -0.134 0.000 1.143 38 S CA 0.367 58.498 58.200 -0.115 0.000 1.090 38 S CB 0.426 63.592 63.200 -0.057 0.000 1.019 38 S HN 0.949 nan 8.310 nan 0.000 0.482 39 G N 5.457 114.181 108.800 -0.126 0.000 2.574 39 G HA2 -0.310 3.650 3.960 0.001 0.000 0.301 39 G HA3 -0.310 3.650 3.960 0.001 0.000 0.301 39 G C 0.186 174.983 174.900 -0.171 0.000 1.166 39 G CA 0.669 45.699 45.100 -0.117 0.000 0.971 39 G HN 0.718 nan 8.290 nan 0.000 0.542 40 N N 0.993 119.596 118.700 -0.162 0.000 2.282 40 N HA 0.322 5.062 4.740 0.001 0.000 0.240 40 N C -0.258 175.108 175.510 -0.240 0.000 1.182 40 N CA -0.145 52.783 53.050 -0.204 0.000 0.874 40 N CB 0.746 39.156 38.487 -0.128 0.000 1.126 40 N HN 0.200 nan 8.380 nan 0.000 0.516 41 K N -0.156 120.102 120.400 -0.237 0.000 2.221 41 K HA 0.360 4.680 4.320 0.001 0.000 0.243 41 K C -0.902 175.531 176.600 -0.278 0.000 0.968 41 K CA -0.477 55.704 56.287 -0.176 0.000 0.846 41 K CB 1.272 33.742 32.500 -0.049 0.000 1.141 41 K HN 0.040 nan 8.250 nan 0.000 0.434 42 W N 0.685 121.936 121.300 -0.083 0.000 2.469 42 W HA 0.457 5.117 4.660 0.001 0.000 0.320 42 W C -0.352 176.274 176.519 0.178 0.000 1.086 42 W CA -0.598 56.749 57.345 0.003 0.000 1.211 42 W CB 1.460 30.798 29.460 -0.202 0.000 1.298 42 W HN -0.002 nan 8.180 nan 0.000 0.525 43 V N 3.025 123.237 119.914 0.497 0.000 2.638 43 V HA 0.218 4.339 4.120 0.001 0.000 0.306 43 V C -0.357 175.875 176.094 0.230 0.000 1.052 43 V CA -1.282 61.205 62.300 0.313 0.000 0.885 43 V CB 1.683 33.583 31.823 0.129 0.000 0.999 43 V HN 0.468 nan 8.190 nan 0.000 0.424 44 Q N 2.153 121.930 119.800 -0.038 0.000 2.296 44 Q HA 0.300 4.641 4.340 0.001 0.000 0.263 44 Q C 0.552 176.373 176.000 -0.299 0.000 1.026 44 Q CA -0.172 55.309 55.803 -0.538 0.000 0.912 44 Q CB 1.487 29.808 28.738 -0.697 0.000 1.198 44 Q HN 0.852 nan 8.270 nan 0.000 0.407 45 V N 0.847 120.593 119.914 -0.281 0.000 3.523 45 V HA 0.305 4.426 4.120 0.001 0.000 0.255 45 V C 0.208 175.965 176.094 -0.561 0.000 1.226 45 V CA 0.209 62.306 62.300 -0.339 0.000 1.092 45 V CB 0.183 31.844 31.823 -0.271 0.000 0.817 45 V HN 0.677 nan 8.190 nan 0.000 0.458 46 H N 0.435 119.442 119.070 -0.106 0.000 2.996 46 H HA 0.680 5.237 4.556 0.001 0.000 0.368 46 H C -1.401 173.814 175.328 -0.188 0.000 1.185 46 H CA -0.424 55.583 56.048 -0.069 0.000 1.160 46 H CB 2.544 32.341 29.762 0.059 0.000 1.820 46 H HN 0.398 nan 8.280 nan 0.000 0.547 47 E N 2.608 122.809 120.200 0.002 0.000 2.325 47 E HA 0.254 4.605 4.350 0.001 0.000 0.248 47 E C -1.222 175.334 176.600 -0.072 0.000 0.912 47 E CA -0.722 55.634 56.400 -0.072 0.000 0.782 47 E CB 0.715 30.337 29.700 -0.129 0.000 1.264 47 E HN 0.193 nan 8.360 nan 0.000 0.417 48 L N 4.714 125.790 121.223 -0.244 0.000 2.261 48 L HA 0.345 4.685 4.340 0.001 0.000 0.289 48 L C -0.261 176.477 176.870 -0.220 0.000 1.059 48 L CA 0.113 54.663 54.840 -0.484 0.000 0.816 48 L CB 0.675 41.900 42.059 -1.390 0.000 1.191 48 L HN 0.346 nan 8.230 nan 0.000 0.431 49 K N 3.276 123.708 120.400 0.054 0.000 2.307 49 K HA 0.516 4.837 4.320 0.001 0.000 0.263 49 K C 0.099 176.816 176.600 0.194 0.000 0.973 49 K CA -0.373 55.993 56.287 0.131 0.000 0.846 49 K CB 2.394 34.950 32.500 0.094 0.000 1.100 49 K HN 0.371 nan 8.250 nan 0.000 0.438 50 E N 0.232 120.511 120.200 0.132 0.000 2.067 50 E HA 0.023 4.373 4.350 0.001 0.000 0.219 50 E C -0.475 176.019 176.600 -0.176 0.000 1.054 50 E CA 0.232 56.532 56.400 -0.166 0.000 1.472 50 E CB 0.246 29.557 29.700 -0.647 0.000 3.768 50 E HN 0.549 nan 8.360 nan 0.000 1.006 51 H N 0.432 119.525 119.070 0.038 0.000 2.852 51 H HA 0.128 4.685 4.556 0.001 0.000 0.362 51 H C 0.197 175.537 175.328 0.020 0.000 1.122 51 H CA 1.051 57.172 56.048 0.121 0.000 1.419 51 H CB 0.975 30.815 29.762 0.131 0.000 1.401 51 H HN 0.071 nan 8.280 nan 0.000 0.609 52 N N 0.127 118.848 118.700 0.035 0.000 2.187 52 N HA 0.132 4.872 4.740 0.001 0.000 0.212 52 N C -0.114 174.984 175.510 -0.687 0.000 1.152 52 N CA -0.010 52.938 53.050 -0.170 0.000 0.872 52 N CB 0.737 39.197 38.487 -0.046 0.000 1.025 52 N HN 0.705 nan 8.380 nan 0.000 0.514 53 G N -1.101 107.272 108.800 -0.712 0.000 2.727 53 G HA2 0.300 4.261 3.960 0.001 0.000 0.289 53 G HA3 0.300 4.261 3.960 0.001 0.000 0.289 53 G C -1.321 173.421 174.900 -0.263 0.000 1.418 53 G CA -0.648 44.028 45.100 -0.706 0.000 0.818 53 G HN 0.132 nan 8.290 nan 0.000 0.486 54 Q N -0.577 119.229 119.800 0.011 0.000 2.395 54 Q HA 0.298 4.639 4.340 0.001 0.000 0.271 54 Q C -0.161 175.779 176.000 -0.099 0.000 1.026 54 Q CA -0.076 55.765 55.803 0.064 0.000 0.900 54 Q CB 1.807 30.567 28.738 0.037 0.000 1.266 54 Q HN 0.220 nan 8.270 nan 0.000 0.430 55 V N 2.393 122.218 119.914 -0.148 0.000 2.461 55 V HA 0.029 4.150 4.120 0.001 0.000 0.275 55 V C 1.211 177.197 176.094 -0.180 0.000 1.047 55 V CA 0.432 62.563 62.300 -0.281 0.000 0.955 55 V CB 1.097 32.746 31.823 -0.290 0.000 0.988 55 V HN 1.040 nan 8.190 nan 0.000 0.471 56 T N 0.726 115.176 114.554 -0.173 0.000 2.990 56 T HA 0.361 4.712 4.350 0.001 0.000 0.250 56 T C 0.646 175.284 174.700 -0.104 0.000 1.041 56 T CA 0.448 62.478 62.100 -0.116 0.000 1.010 56 T CB 0.536 69.346 68.868 -0.097 0.000 1.003 56 T HN 0.871 nan 8.240 nan 0.000 0.499 57 G N 0.312 109.040 108.800 -0.120 0.000 2.706 57 G HA2 0.587 4.548 3.960 0.001 0.000 0.297 57 G HA3 0.587 4.548 3.960 0.001 0.000 0.297 57 G C -1.916 172.921 174.900 -0.104 0.000 1.403 57 G CA -0.649 44.394 45.100 -0.095 0.000 0.954 57 G HN 0.290 nan 8.290 nan 0.000 0.500 58 V N 0.764 120.630 119.914 -0.080 0.000 2.808 58 V HA 0.700 4.821 4.120 0.001 0.000 0.308 58 V C -1.428 174.677 176.094 0.019 0.000 1.099 58 V CA -0.736 61.522 62.300 -0.069 0.000 0.920 58 V CB 2.277 34.041 31.823 -0.098 0.000 1.014 58 V HN 0.831 nan 8.190 nan 0.000 0.425 59 D N 1.700 122.144 120.400 0.073 0.000 2.857 59 D HA 0.448 5.088 4.640 0.001 0.000 0.227 59 D C -1.898 174.690 176.300 0.479 0.000 1.192 59 D CA -0.288 53.879 54.000 0.278 0.000 0.857 59 D CB 2.225 43.194 40.800 0.281 0.000 1.645 59 D HN 0.496 nan 8.370 nan 0.000 0.482 60 W N 3.943 125.439 121.300 0.327 0.000 2.336 60 W HA 0.673 5.334 4.660 0.001 0.000 0.315 60 W C -0.926 175.663 176.519 0.117 0.000 1.016 60 W CA -1.239 56.247 57.345 0.235 0.000 1.318 60 W CB 0.977 30.528 29.460 0.152 0.000 1.247 60 W HN 0.523 nan 8.180 nan 0.000 0.414 61 A N 9.314 132.201 122.820 0.110 0.000 2.444 61 A HA 0.236 4.557 4.320 0.001 0.000 0.273 61 A C -1.140 176.496 177.584 0.087 0.000 1.136 61 A CA -0.756 51.114 52.037 -0.278 0.000 0.799 61 A CB 0.212 18.552 19.000 -1.100 0.000 1.081 61 A HN 0.483 nan 8.150 nan 0.000 0.509 62 P HA -0.199 nan 4.420 nan 0.000 0.212 62 P C 0.396 177.722 177.300 0.043 0.000 1.178 62 P CA 1.554 64.680 63.100 0.043 0.000 0.915 62 P CB 0.177 31.893 31.700 0.027 0.000 0.788 63 D N 0.063 120.471 120.400 0.013 0.000 2.097 63 D HA -0.105 4.536 4.640 0.001 0.000 0.197 63 D C 2.194 178.506 176.300 0.019 0.000 0.984 63 D CA 1.899 55.908 54.000 0.014 0.000 0.826 63 D CB -0.891 39.909 40.800 -0.000 0.000 0.973 63 D HN 0.289 nan 8.370 nan 0.000 0.460 64 S N 0.179 115.866 115.700 -0.021 0.000 2.561 64 S HA -0.142 4.329 4.470 0.001 0.000 0.225 64 S C 0.843 175.481 174.600 0.063 0.000 0.977 64 S CA 0.255 58.445 58.200 -0.017 0.000 0.926 64 S CB -0.572 62.568 63.200 -0.101 0.000 0.769 64 S HN 0.301 nan 8.310 nan 0.000 0.533 65 N N 1.177 119.967 118.700 0.150 0.000 2.705 65 N HA -0.179 4.562 4.740 0.001 0.000 0.255 65 N C -1.047 174.715 175.510 0.421 0.000 1.008 65 N CA 0.375 53.664 53.050 0.398 0.000 0.742 65 N CB -0.623 38.086 38.487 0.370 0.000 0.906 65 N HN 0.625 nan 8.380 nan 0.000 0.541 66 R N 0.803 121.435 120.500 0.220 0.000 2.494 66 R HA 0.522 4.863 4.340 0.001 0.000 0.305 66 R C -0.043 176.327 176.300 0.116 0.000 0.959 66 R CA -0.654 55.568 56.100 0.204 0.000 0.864 66 R CB 1.384 31.772 30.300 0.146 0.000 1.159 66 R HN 0.176 nan 8.270 nan 0.000 0.446 67 I N 2.909 123.464 120.570 -0.025 0.000 2.331 67 I HA 0.237 4.408 4.170 0.001 0.000 0.292 67 I C -0.295 175.933 176.117 0.186 0.000 0.998 67 I CA -0.750 60.418 61.300 -0.220 0.000 1.267 67 I CB 1.810 39.271 38.000 -0.898 0.000 1.386 67 I HN 0.218 nan 8.210 nan 0.000 0.476 68 V N 6.771 126.771 119.914 0.144 0.000 2.459 68 V HA 0.665 4.786 4.120 0.001 0.000 0.295 68 V C -0.096 175.909 176.094 -0.148 0.000 1.029 68 V CA 0.032 62.213 62.300 -0.199 0.000 0.874 68 V CB 2.037 33.245 31.823 -1.025 0.000 0.985 68 V HN 0.888 nan 8.190 nan 0.000 0.438 69 T N 3.525 118.089 114.554 0.017 0.000 2.907 69 T HA 0.748 5.099 4.350 0.001 0.000 0.292 69 T C -0.484 174.295 174.700 0.131 0.000 1.043 69 T CA -0.469 61.690 62.100 0.099 0.000 1.003 69 T CB 1.288 70.339 68.868 0.304 0.000 1.084 69 T HN 1.378 nan 8.240 nan 0.000 0.483 70 C N 0.238 119.526 119.300 -0.019 0.000 2.797 70 C HA 1.057 5.518 4.460 0.001 0.000 0.306 70 C C 0.513 175.383 174.990 -0.200 0.000 1.207 70 C CA -0.206 58.816 59.018 0.007 0.000 1.507 70 C CB 0.890 28.608 27.740 -0.037 0.000 2.028 70 C HN 1.404 nan 8.230 nan 0.000 0.475 71 G N 0.625 109.357 108.800 -0.113 0.000 3.015 71 G HA2 0.636 4.597 3.960 0.001 0.000 0.281 71 G HA3 0.636 4.597 3.960 0.001 0.000 0.281 71 G C 0.510 175.373 174.900 -0.062 0.000 1.386 71 G CA 0.237 45.222 45.100 -0.192 0.000 0.959 71 G HN 1.359 nan 8.290 nan 0.000 0.522 72 T N -2.073 112.437 114.554 -0.073 0.000 3.118 72 T HA -0.025 4.325 4.350 0.001 0.000 0.260 72 T C 1.140 175.812 174.700 -0.046 0.000 1.139 72 T CA 1.467 63.530 62.100 -0.060 0.000 1.085 72 T CB -0.111 68.719 68.868 -0.062 0.000 0.934 72 T HN 0.462 nan 8.240 nan 0.000 0.518 73 D N 1.188 121.577 120.400 -0.018 0.000 2.324 73 D HA 0.024 4.665 4.640 0.001 0.000 0.235 73 D C 1.130 177.427 176.300 -0.004 0.000 1.095 73 D CA -0.238 53.756 54.000 -0.009 0.000 0.871 73 D CB -0.420 40.393 40.800 0.023 0.000 0.906 73 D HN 0.534 nan 8.370 nan 0.000 0.522 74 R N -1.854 118.638 120.500 -0.013 0.000 3.749 74 R HA -0.150 4.191 4.340 0.001 0.000 0.476 74 R C -0.018 176.254 176.300 -0.046 0.000 0.814 74 R CA 1.241 57.320 56.100 -0.034 0.000 1.494 74 R CB -1.789 28.485 30.300 -0.044 0.000 2.164 74 R HN 0.232 nan 8.270 nan 0.000 0.473 75 N N 0.425 119.104 118.700 -0.034 0.000 2.434 75 N HA 0.643 5.384 4.740 0.001 0.000 0.266 75 N C -0.522 174.927 175.510 -0.101 0.000 1.223 75 N CA 0.484 53.441 53.050 -0.155 0.000 0.972 75 N CB 1.342 39.640 38.487 -0.316 0.000 1.207 75 N HN 0.297 nan 8.380 nan 0.000 0.525 76 A N 0.883 123.500 122.820 -0.337 0.000 2.427 76 A HA 0.610 4.931 4.320 0.001 0.000 0.298 76 A C -1.824 175.426 177.584 -0.558 0.000 1.036 76 A CA -0.552 51.347 52.037 -0.231 0.000 0.701 76 A CB 0.664 19.600 19.000 -0.106 0.000 1.250 76 A HN 0.580 nan 8.150 nan 0.000 0.412 77 Y N 0.693 120.855 120.300 -0.231 0.000 2.446 77 Y HA 0.563 5.114 4.550 0.002 0.000 0.345 77 Y C 0.062 175.676 175.900 -0.477 0.000 0.984 77 Y CA -0.862 56.963 58.100 -0.458 0.000 1.058 77 Y CB 2.401 40.405 38.460 -0.760 0.000 1.220 77 Y HN 0.411 nan 8.280 nan 0.000 0.455 78 V N 2.530 122.232 119.914 -0.353 0.000 2.370 78 V HA 0.239 4.360 4.120 0.001 0.000 0.283 78 V C -1.190 174.850 176.094 -0.090 0.000 1.023 78 V CA -1.002 61.187 62.300 -0.184 0.000 0.857 78 V CB 0.388 32.102 31.823 -0.181 0.000 0.985 78 V HN 0.644 nan 8.190 nan 0.000 0.443 79 W N 2.804 124.158 121.300 0.090 0.000 2.391 79 W HA 0.630 5.290 4.660 0.001 0.000 0.311 79 W C 0.345 177.083 176.519 0.364 0.000 1.087 79 W CA -0.459 56.996 57.345 0.183 0.000 1.209 79 W CB 1.313 30.800 29.460 0.044 0.000 1.273 79 W HN 0.350 nan 8.180 nan 0.000 0.482 80 T N 4.323 119.176 114.554 0.498 0.000 2.792 80 T HA 0.332 4.683 4.350 0.001 0.000 0.280 80 T C -0.978 173.734 174.700 0.021 0.000 0.990 80 T CA -0.683 61.593 62.100 0.294 0.000 0.960 80 T CB 0.947 69.913 68.868 0.164 0.000 0.939 80 T HN 0.220 nan 8.240 nan 0.000 0.439 81 L N 4.671 125.625 121.223 -0.449 0.000 2.325 81 L HA 0.368 4.709 4.340 0.001 0.000 0.284 81 L C -0.203 176.405 176.870 -0.436 0.000 1.089 81 L CA 0.284 54.535 54.840 -0.982 0.000 0.836 81 L CB -0.288 40.862 42.059 -1.515 0.000 1.184 81 L HN 0.461 nan 8.230 nan 0.000 0.444 82 K N 5.087 125.299 120.400 -0.314 0.000 2.404 82 K HA 0.589 4.910 4.320 0.001 0.000 0.257 82 K C 0.721 177.233 176.600 -0.146 0.000 1.026 82 K CA 0.028 56.217 56.287 -0.162 0.000 0.951 82 K CB 1.089 33.539 32.500 -0.082 0.000 1.203 82 K HN 0.890 nan 8.250 nan 0.000 0.446 83 G N 2.182 110.907 108.800 -0.125 0.000 2.889 83 G HA2 -0.463 3.497 3.960 0.001 0.000 0.308 83 G HA3 -0.463 3.497 3.960 0.001 0.000 0.308 83 G C 0.706 175.549 174.900 -0.095 0.000 1.248 83 G CA 0.364 45.415 45.100 -0.082 0.000 0.982 83 G HN 0.615 nan 8.290 nan 0.000 0.571 84 R N 0.655 121.116 120.500 -0.065 0.000 2.596 84 R HA 0.700 5.041 4.340 0.001 0.000 0.369 84 R C 0.863 177.170 176.300 0.011 0.000 1.042 84 R CA 1.991 58.089 56.100 -0.004 0.000 1.120 84 R CB -0.285 30.044 30.300 0.049 0.000 1.353 84 R HN 2.047 nan 8.270 nan 0.000 0.564 85 T N -4.522 109.948 114.554 -0.141 0.000 2.900 85 T HA 0.619 4.970 4.350 0.001 0.000 0.303 85 T C -1.384 173.160 174.700 -0.260 0.000 1.142 85 T CA -0.845 61.191 62.100 -0.107 0.000 1.007 85 T CB 1.413 70.297 68.868 0.027 0.000 1.156 85 T HN 0.348 nan 8.240 nan 0.000 0.490 86 W N 1.046 122.317 121.300 -0.048 0.000 2.335 86 W HA 0.618 5.279 4.660 0.001 0.000 0.307 86 W C 0.433 177.085 176.519 0.222 0.000 1.117 86 W CA -0.576 56.804 57.345 0.060 0.000 1.228 86 W CB 0.831 30.284 29.460 -0.011 0.000 1.240 86 W HN 1.050 nan 8.180 nan 0.000 0.468 87 K N 5.655 126.263 120.400 0.347 0.000 2.265 87 K HA 0.556 4.877 4.320 0.001 0.000 0.267 87 K C -2.795 173.832 176.600 0.045 0.000 0.994 87 K CA -1.837 54.557 56.287 0.179 0.000 0.860 87 K CB 0.736 33.286 32.500 0.083 0.000 1.099 87 K HN 0.360 nan 8.250 nan 0.000 0.448 88 P HA 0.420 nan 4.420 nan 0.000 0.284 88 P C -0.764 176.359 177.300 -0.296 0.000 1.258 88 P CA -0.198 62.419 63.100 -0.804 0.000 0.824 88 P CB 1.349 32.027 31.700 -1.703 0.000 1.038 89 T N 2.799 117.246 114.554 -0.179 0.000 2.847 89 T HA 0.263 4.614 4.350 0.001 0.000 0.291 89 T C -0.127 174.571 174.700 -0.003 0.000 0.998 89 T CA -0.465 61.653 62.100 0.030 0.000 0.967 89 T CB 0.634 69.615 68.868 0.190 0.000 0.954 89 T HN 0.242 nan 8.240 nan 0.000 0.441 90 L N 5.016 126.248 121.223 0.016 0.000 2.453 90 L HA 0.488 4.829 4.340 0.001 0.000 0.272 90 L C -0.751 175.995 176.870 -0.207 0.000 1.182 90 L CA 0.288 54.981 54.840 -0.245 0.000 0.858 90 L CB 0.420 42.390 42.059 -0.148 0.000 1.120 90 L HN 0.453 nan 8.230 nan 0.000 0.474 91 V N 6.817 126.520 119.914 -0.351 0.000 2.443 91 V HA 0.337 4.458 4.120 0.001 0.000 0.293 91 V C -0.201 175.761 176.094 -0.219 0.000 1.021 91 V CA -0.598 61.569 62.300 -0.221 0.000 0.848 91 V CB 1.426 33.118 31.823 -0.219 0.000 0.998 91 V HN 0.568 nan 8.190 nan 0.000 0.424 92 I N 5.563 126.026 120.570 -0.180 0.000 2.379 92 I HA 0.205 4.376 4.170 0.001 0.000 0.290 92 I C 1.108 177.148 176.117 -0.129 0.000 1.063 92 I CA 0.438 61.644 61.300 -0.155 0.000 1.351 92 I CB 1.147 39.066 38.000 -0.135 0.000 1.410 92 I HN 0.533 nan 8.210 nan 0.000 0.505 93 L N 5.696 126.867 121.223 -0.087 0.000 2.492 93 L HA 0.188 4.528 4.340 0.001 0.000 0.223 93 L C 0.753 177.673 176.870 0.083 0.000 1.132 93 L CA -0.029 54.797 54.840 -0.024 0.000 0.850 93 L CB -0.466 41.574 42.059 -0.033 0.000 0.966 93 L HN 0.585 nan 8.230 nan 0.000 0.454 94 R N 1.255 121.770 120.500 0.026 0.000 3.209 94 R HA -0.156 4.185 4.340 0.001 0.000 0.252 94 R C -0.651 175.715 176.300 0.110 0.000 0.958 94 R CA 0.589 56.729 56.100 0.066 0.000 0.651 94 R CB -2.214 28.108 30.300 0.036 0.000 1.142 94 R HN 0.510 nan 8.270 nan 0.000 0.441 95 I N -2.620 117.955 120.570 0.008 0.000 3.042 95 I HA 0.440 4.611 4.170 0.001 0.000 0.310 95 I C 0.571 176.664 176.117 -0.041 0.000 1.117 95 I CA -1.226 60.049 61.300 -0.042 0.000 1.003 95 I CB 2.022 39.966 38.000 -0.094 0.000 1.228 95 I HN -0.016 nan 8.210 nan 0.000 0.443 96 N N 1.466 120.137 118.700 -0.048 0.000 2.282 96 N HA 0.295 5.036 4.740 0.001 0.000 0.240 96 N C -0.250 175.230 175.510 -0.050 0.000 1.182 96 N CA -0.547 52.478 53.050 -0.043 0.000 0.874 96 N CB 0.362 38.829 38.487 -0.034 0.000 1.126 96 N HN 0.492 nan 8.380 nan 0.000 0.516 97 R N -0.217 120.246 120.500 -0.061 0.000 2.885 97 R HA 0.711 5.051 4.340 0.001 0.000 0.260 97 R C -0.688 175.572 176.300 -0.067 0.000 1.107 97 R CA -0.784 55.277 56.100 -0.066 0.000 0.978 97 R CB 0.390 30.643 30.300 -0.078 0.000 1.227 97 R HN 0.119 nan 8.270 nan 0.000 0.473 98 A N 0.638 123.417 122.820 -0.069 0.000 2.407 98 A HA 0.555 4.875 4.320 0.001 0.000 0.248 98 A C 0.045 177.585 177.584 -0.073 0.000 1.082 98 A CA 0.087 52.085 52.037 -0.066 0.000 0.785 98 A CB 0.125 19.084 19.000 -0.068 0.000 1.020 98 A HN 0.691 nan 8.150 nan 0.000 0.489 99 A N 0.940 123.722 122.820 -0.064 0.000 2.363 99 A HA 0.542 4.862 4.320 0.001 0.000 0.270 99 A C 0.958 178.499 177.584 -0.072 0.000 1.121 99 A CA -0.294 51.704 52.037 -0.064 0.000 0.800 99 A CB 0.325 19.297 19.000 -0.046 0.000 1.052 99 A HN 0.909 nan 8.150 nan 0.000 0.493 100 R N 0.325 120.782 120.500 -0.073 0.000 2.316 100 R HA 0.217 4.558 4.340 0.001 0.000 0.201 100 R C -0.224 176.041 176.300 -0.059 0.000 0.888 100 R CA 1.193 57.251 56.100 -0.071 0.000 1.041 100 R CB -0.274 29.980 30.300 -0.078 0.000 1.115 100 R HN 1.186 nan 8.270 nan 0.000 0.559 101 C N -2.904 116.366 119.300 -0.050 0.000 3.302 101 C HA 0.776 5.237 4.460 0.001 0.000 0.347 101 C C -1.066 173.915 174.990 -0.015 0.000 1.218 101 C CA -1.415 57.583 59.018 -0.034 0.000 1.234 101 C CB 1.123 28.849 27.740 -0.023 0.000 1.551 101 C HN -0.021 nan 8.230 nan 0.000 0.501 102 V N 2.231 122.143 119.914 -0.002 0.000 2.969 102 V HA 0.917 5.038 4.120 0.001 0.000 0.304 102 V C -1.698 174.441 176.094 0.075 0.000 1.192 102 V CA -0.179 62.136 62.300 0.023 0.000 0.962 102 V CB 2.175 33.954 31.823 -0.074 0.000 1.045 102 V HN 1.103 nan 8.190 nan 0.000 0.428 103 R N 3.804 124.422 120.500 0.196 0.000 2.584 103 R HA 0.350 4.691 4.340 0.001 0.000 0.276 103 R C -1.658 174.950 176.300 0.514 0.000 1.046 103 R CA -0.407 55.907 56.100 0.357 0.000 0.906 103 R CB 1.885 32.465 30.300 0.466 0.000 1.215 103 R HN 0.789 nan 8.270 nan 0.000 0.449 104 W N 1.098 122.618 121.300 0.367 0.000 2.251 104 W HA 0.506 5.167 4.660 0.001 0.000 0.329 104 W C 0.866 177.343 176.519 -0.070 0.000 1.234 104 W CA -0.094 57.397 57.345 0.243 0.000 1.228 104 W CB 0.867 30.432 29.460 0.175 0.000 1.135 104 W HN 0.610 nan 8.180 nan 0.000 0.576 105 A N 4.185 126.859 122.820 -0.242 0.000 2.351 105 A HA 0.255 4.576 4.320 0.001 0.000 0.257 105 A C -1.585 175.847 177.584 -0.253 0.000 1.087 105 A CA -1.015 50.368 52.037 -1.090 0.000 0.798 105 A CB 0.052 18.275 19.000 -1.295 0.000 1.033 105 A HN 0.542 nan 8.150 nan 0.000 0.488 106 P HA -0.219 nan 4.420 nan 0.000 0.217 106 P C 0.936 178.237 177.300 0.002 0.000 1.151 106 P CA 2.015 65.124 63.100 0.015 0.000 0.849 106 P CB -0.145 31.590 31.700 0.058 0.000 0.787 107 N N -0.790 117.892 118.700 -0.031 0.000 2.521 107 N HA -0.081 4.660 4.740 0.001 0.000 0.188 107 N C 0.202 175.722 175.510 0.018 0.000 1.146 107 N CA 0.227 53.276 53.050 -0.002 0.000 0.893 107 N CB -0.578 37.910 38.487 0.002 0.000 0.975 107 N HN 0.074 nan 8.380 nan 0.000 0.451 108 E N -0.640 119.585 120.200 0.042 0.000 3.370 108 E HA -0.242 4.109 4.350 0.001 0.000 0.291 108 E C 0.239 176.972 176.600 0.222 0.000 0.916 108 E CA 0.818 57.261 56.400 0.071 0.000 0.981 108 E CB -0.989 28.627 29.700 -0.141 0.000 1.498 108 E HN 0.615 nan 8.360 nan 0.000 0.452 109 K N 0.322 120.850 120.400 0.214 0.000 2.356 109 K HA 0.117 4.438 4.320 0.001 0.000 0.195 109 K C 0.558 177.402 176.600 0.406 0.000 1.037 109 K CA 0.634 57.077 56.287 0.260 0.000 1.014 109 K CB 0.346 32.928 32.500 0.137 0.000 0.815 109 K HN 0.045 nan 8.250 nan 0.000 0.507 110 K N 0.154 120.790 120.400 0.393 0.000 2.509 110 K HA 0.412 4.733 4.320 0.001 0.000 0.266 110 K C -1.275 175.585 176.600 0.433 0.000 0.987 110 K CA -0.996 55.515 56.287 0.374 0.000 0.868 110 K CB 1.994 34.594 32.500 0.167 0.000 1.421 110 K HN -0.129 nan 8.250 nan 0.000 0.444 111 F N -1.265 118.812 119.950 0.213 0.000 2.608 111 F HA 0.788 5.316 4.527 0.001 0.000 0.309 111 F C -1.607 174.335 175.800 0.236 0.000 1.103 111 F CA -1.112 56.920 58.000 0.054 0.000 0.954 111 F CB 1.277 39.854 39.000 -0.705 0.000 1.267 111 F HN 0.494 nan 8.300 nan 0.000 0.444 112 A N 2.516 125.703 122.820 0.612 0.000 2.337 112 A HA 0.849 5.169 4.320 0.001 0.000 0.329 112 A C -1.569 176.156 177.584 0.234 0.000 1.146 112 A CA -0.887 51.354 52.037 0.340 0.000 0.800 112 A CB 1.564 20.682 19.000 0.198 0.000 1.220 112 A HN 0.938 nan 8.150 nan 0.000 0.472 113 V N 1.833 121.817 119.914 0.117 0.000 2.483 113 V HA 0.629 4.750 4.120 0.001 0.000 0.297 113 V C 0.734 176.811 176.094 -0.028 0.000 1.027 113 V CA -0.300 62.036 62.300 0.061 0.000 0.855 113 V CB 1.499 33.370 31.823 0.079 0.000 0.995 113 V HN 1.166 nan 8.190 nan 0.000 0.424 114 G N 2.953 111.725 108.800 -0.048 0.000 2.377 114 G HA2 0.671 4.631 3.960 0.001 0.000 0.299 114 G HA3 0.671 4.631 3.960 0.001 0.000 0.299 114 G C -0.103 174.742 174.900 -0.092 0.000 1.150 114 G CA 0.239 45.287 45.100 -0.086 0.000 0.847 114 G HN 1.002 nan 8.290 nan 0.000 0.501 115 S N -0.328 115.301 115.700 -0.118 0.000 2.776 115 S HA 0.634 5.105 4.470 0.001 0.000 0.292 115 S C 0.993 175.518 174.600 -0.125 0.000 1.187 115 S CA 0.015 58.146 58.200 -0.115 0.000 0.834 115 S CB 1.315 64.444 63.200 -0.118 0.000 1.199 115 S HN 1.098 nan 8.310 nan 0.000 0.514 116 G N 0.232 108.962 108.800 -0.116 0.000 2.848 116 G HA2 0.151 4.112 3.960 0.001 0.000 0.208 116 G HA3 0.151 4.112 3.960 0.001 0.000 0.208 116 G C 0.652 175.482 174.900 -0.115 0.000 1.152 116 G CA 0.270 45.300 45.100 -0.116 0.000 0.789 116 G HN 0.654 nan 8.290 nan 0.000 0.531 117 S N 0.350 115.974 115.700 -0.126 0.000 2.671 117 S HA 0.153 4.624 4.470 0.001 0.000 0.220 117 S C 1.109 175.624 174.600 -0.142 0.000 0.951 117 S CA -0.438 57.686 58.200 -0.128 0.000 0.932 117 S CB -0.068 63.045 63.200 -0.144 0.000 0.777 117 S HN 0.557 nan 8.310 nan 0.000 0.508 118 R N -0.224 120.190 120.500 -0.142 0.000 3.651 118 R HA -0.136 4.205 4.340 0.001 0.000 0.292 118 R C -0.443 175.756 176.300 -0.169 0.000 1.161 118 R CA 0.485 56.501 56.100 -0.141 0.000 0.787 118 R CB -2.376 27.854 30.300 -0.116 0.000 1.249 118 R HN 0.332 nan 8.270 nan 0.000 0.476 119 V N -0.140 119.647 119.914 -0.211 0.000 3.182 119 V HA 0.749 4.870 4.120 0.001 0.000 0.308 119 V C -0.978 174.954 176.094 -0.270 0.000 1.240 119 V CA -1.016 61.121 62.300 -0.272 0.000 1.063 119 V CB 2.644 34.239 31.823 -0.381 0.000 1.076 119 V HN 0.195 nan 8.190 nan 0.000 0.446 120 I N 2.029 122.427 120.570 -0.286 0.000 2.498 120 I HA 0.472 4.643 4.170 0.001 0.000 0.290 120 I C -0.471 175.564 176.117 -0.137 0.000 1.032 120 I CA -0.412 60.760 61.300 -0.213 0.000 1.073 120 I CB 2.222 40.074 38.000 -0.246 0.000 1.251 120 I HN 0.449 nan 8.210 nan 0.000 0.426 121 S N 6.577 122.234 115.700 -0.071 0.000 2.423 121 S HA 0.465 4.936 4.470 0.001 0.000 0.317 121 S C -0.097 174.529 174.600 0.044 0.000 1.065 121 S CA -0.509 57.715 58.200 0.040 0.000 1.111 121 S CB 0.343 63.553 63.200 0.015 0.000 0.968 121 S HN 0.260 nan 8.310 nan 0.000 0.474 122 I N 3.619 124.271 120.570 0.137 0.000 2.322 122 I HA 0.206 4.377 4.170 0.001 0.000 0.292 122 I C 0.137 176.277 176.117 0.038 0.000 1.060 122 I CA -0.516 60.892 61.300 0.180 0.000 1.309 122 I CB -0.243 37.993 38.000 0.393 0.000 1.415 122 I HN 0.536 nan 8.210 nan 0.000 0.492 123 C N 7.955 127.103 119.300 -0.253 0.000 2.376 123 C HA 0.762 5.223 4.460 0.001 0.000 0.335 123 C C 0.030 175.013 174.990 -0.011 0.000 1.229 123 C CA -0.583 58.178 59.018 -0.429 0.000 1.867 123 C CB 0.478 27.442 27.740 -1.294 0.000 2.319 123 C HN 0.766 nan 8.230 nan 0.000 0.515 124 Y N -0.441 119.926 120.300 0.112 0.000 2.689 124 Y HA 0.786 5.337 4.550 0.001 0.000 0.333 124 Y C -1.306 174.661 175.900 0.113 0.000 1.190 124 Y CA -1.698 56.555 58.100 0.255 0.000 1.063 124 Y CB 0.879 39.391 38.460 0.086 0.000 1.294 124 Y HN 0.519 nan 8.280 nan 0.000 0.466 125 F N 1.657 121.438 119.950 -0.282 0.000 2.469 125 F HA 0.498 5.026 4.527 0.001 0.000 0.332 125 F C -0.627 175.070 175.800 -0.172 0.000 1.103 125 F CA -0.630 56.974 58.000 -0.659 0.000 0.979 125 F CB 1.586 39.913 39.000 -1.121 0.000 1.137 125 F HN 0.583 nan 8.300 nan 0.000 0.463 126 E N 5.949 125.861 120.200 -0.481 0.000 2.063 126 E HA 0.096 4.447 4.350 0.001 0.000 0.265 126 E C 0.218 176.664 176.600 -0.256 0.000 0.919 126 E CA -0.266 56.075 56.400 -0.098 0.000 0.756 126 E CB 1.401 31.227 29.700 0.210 0.000 1.120 126 E HN 0.816 nan 8.360 nan 0.000 0.414 127 Q N 1.577 121.414 119.800 0.062 0.000 2.181 127 Q HA -0.224 4.116 4.340 0.001 0.000 0.205 127 Q C 1.162 177.157 176.000 -0.009 0.000 0.980 127 Q CA 1.498 57.408 55.803 0.178 0.000 0.862 127 Q CB 0.057 28.926 28.738 0.218 0.000 0.905 127 Q HN 0.538 nan 8.270 nan 0.000 0.429 128 E N 0.890 121.061 120.200 -0.049 0.000 2.048 128 E HA -0.188 4.163 4.350 0.001 0.000 0.202 128 E C 1.191 177.651 176.600 -0.233 0.000 1.021 128 E CA 1.299 57.637 56.400 -0.102 0.000 0.825 128 E CB -0.109 29.548 29.700 -0.073 0.000 0.756 128 E HN 0.375 nan 8.360 nan 0.000 0.454 129 N N 0.794 119.239 118.700 -0.425 0.000 2.235 129 N HA -0.023 4.717 4.740 0.001 0.000 0.209 129 N C -0.538 174.530 175.510 -0.736 0.000 1.122 129 N CA 0.322 52.901 53.050 -0.785 0.000 0.845 129 N CB 0.620 38.166 38.487 -1.569 0.000 1.004 129 N HN 0.102 nan 8.380 nan 0.000 0.499 130 D N 0.580 120.727 120.400 -0.421 0.000 2.737 130 D HA -0.186 4.455 4.640 0.001 0.000 0.233 130 D C -0.648 175.456 176.300 -0.327 0.000 1.155 130 D CA 0.901 54.740 54.000 -0.268 0.000 0.667 130 D CB -1.018 39.768 40.800 -0.022 0.000 1.060 130 D HN 0.641 nan 8.370 nan 0.000 0.427 131 W N -2.272 118.451 121.300 -0.962 0.000 3.018 131 W HA 0.624 5.285 4.660 0.001 0.000 0.352 131 W C -0.897 175.107 176.519 -0.858 0.000 1.230 131 W CA -1.695 55.252 57.345 -0.664 0.000 1.162 131 W CB 0.365 29.695 29.460 -0.217 0.000 1.483 131 W HN -0.082 nan 8.180 nan 0.000 0.584 132 W N 2.503 123.639 121.300 -0.273 0.000 2.313 132 W HA 0.480 5.141 4.660 0.001 0.000 0.328 132 W C 0.269 176.235 176.519 -0.921 0.000 1.197 132 W CA -0.187 56.896 57.345 -0.436 0.000 1.235 132 W CB 1.273 30.666 29.460 -0.111 0.000 1.158 132 W HN 0.396 nan 8.180 nan 0.000 0.578 133 V N 0.299 119.789 119.914 -0.707 0.000 3.156 133 V HA 0.886 5.007 4.120 0.001 0.000 0.310 133 V C -0.551 175.168 176.094 -0.624 0.000 1.234 133 V CA -1.504 60.289 62.300 -0.845 0.000 1.065 133 V CB 1.551 32.730 31.823 -1.073 0.000 1.088 133 V HN 0.939 nan 8.190 nan 0.000 0.451 134 C N 0.145 119.166 119.300 -0.465 0.000 3.241 134 C HA 0.751 5.212 4.460 0.001 0.000 0.348 134 C C -1.036 173.847 174.990 -0.178 0.000 1.180 134 C CA -0.730 58.133 59.018 -0.259 0.000 1.273 134 C CB 0.894 28.526 27.740 -0.180 0.000 1.620 134 C HN 1.192 nan 8.230 nan 0.000 0.510 135 K N 1.240 121.610 120.400 -0.050 0.000 2.156 135 K HA 0.576 4.897 4.320 0.001 0.000 0.250 135 K C -0.585 176.175 176.600 0.268 0.000 0.955 135 K CA -0.425 55.846 56.287 -0.027 0.000 0.855 135 K CB 1.330 33.646 32.500 -0.307 0.000 1.101 135 K HN 0.827 nan 8.250 nan 0.000 0.434 136 H N 0.729 119.904 119.070 0.175 0.000 2.479 136 H HA 0.389 4.946 4.556 0.001 0.000 0.335 136 H C -0.480 174.872 175.328 0.039 0.000 1.142 136 H CA -0.888 55.210 56.048 0.084 0.000 1.234 136 H CB 1.579 31.338 29.762 -0.005 0.000 1.503 136 H HN 0.193 nan 8.280 nan 0.000 0.510 137 I N 3.027 123.557 120.570 -0.067 0.000 2.359 137 I HA 0.054 4.225 4.170 0.001 0.000 0.284 137 I C 0.401 176.292 176.117 -0.377 0.000 1.018 137 I CA -0.212 60.839 61.300 -0.415 0.000 1.173 137 I CB 1.538 39.101 38.000 -0.728 0.000 1.326 137 I HN 0.559 nan 8.210 nan 0.000 0.462 138 K N 5.542 125.788 120.400 -0.257 0.000 2.218 138 K HA 0.249 4.570 4.320 0.001 0.000 0.214 138 K C 0.313 176.814 176.600 -0.164 0.000 1.033 138 K CA 0.901 57.075 56.287 -0.189 0.000 0.949 138 K CB 0.265 32.714 32.500 -0.085 0.000 0.993 138 K HN 0.241 nan 8.250 nan 0.000 0.464 139 K N 2.136 122.477 120.400 -0.099 0.000 2.401 139 K HA 0.072 4.393 4.320 0.001 0.000 0.278 139 K C -2.085 174.575 176.600 0.100 0.000 1.018 139 K CA -1.016 55.262 56.287 -0.015 0.000 0.981 139 K CB 0.700 33.201 32.500 0.002 0.000 0.933 139 K HN 0.232 nan 8.250 nan 0.000 0.477 140 P HA 0.187 nan 4.420 nan 0.000 0.270 140 P C -0.469 176.842 177.300 0.019 0.000 1.754 140 P CA -0.144 62.981 63.100 0.042 0.000 1.202 140 P CB 0.062 31.772 31.700 0.016 0.000 1.592 141 I N 1.073 121.652 120.570 0.015 0.000 2.587 141 I HA 0.065 4.236 4.170 0.001 0.000 0.284 141 I C 1.656 177.736 176.117 -0.062 0.000 1.134 141 I CA 0.173 61.456 61.300 -0.029 0.000 1.410 141 I CB 0.548 38.506 38.000 -0.070 0.000 1.392 141 I HN -0.085 nan 8.210 nan 0.000 0.545 142 R N 3.014 123.471 120.500 -0.072 0.000 2.335 142 R HA 0.204 4.545 4.340 0.001 0.000 0.210 142 R C 0.546 176.787 176.300 -0.099 0.000 0.892 142 R CA 0.086 56.141 56.100 -0.074 0.000 1.048 142 R CB 0.699 30.964 30.300 -0.058 0.000 1.067 142 R HN 0.658 nan 8.270 nan 0.000 0.524 143 S N -0.745 114.879 115.700 -0.127 0.000 2.840 143 S HA 0.288 4.759 4.470 0.001 0.000 0.307 143 S C -0.730 173.778 174.600 -0.154 0.000 1.180 143 S CA -0.584 57.526 58.200 -0.150 0.000 0.846 143 S CB 1.619 64.698 63.200 -0.201 0.000 1.233 143 S HN -0.006 nan 8.310 nan 0.000 0.548 144 T N 1.870 116.322 114.554 -0.170 0.000 2.908 144 T HA 0.227 4.578 4.350 0.001 0.000 0.301 144 T C -0.293 174.318 174.700 -0.149 0.000 1.019 144 T CA 0.060 62.064 62.100 -0.161 0.000 1.152 144 T CB 0.223 68.984 68.868 -0.178 0.000 0.966 144 T HN 0.402 nan 8.240 nan 0.000 0.540 145 V N 5.978 125.815 119.914 -0.128 0.000 2.408 145 V HA 0.137 4.258 4.120 0.001 0.000 0.267 145 V C 1.189 177.229 176.094 -0.090 0.000 1.047 145 V CA 0.025 62.261 62.300 -0.108 0.000 0.937 145 V CB 0.714 32.471 31.823 -0.110 0.000 0.999 145 V HN 0.823 nan 8.190 nan 0.000 0.472 146 L N 3.826 125.008 121.223 -0.069 0.000 2.298 146 L HA 0.180 4.521 4.340 0.001 0.000 0.209 146 L C 0.867 177.733 176.870 -0.007 0.000 1.084 146 L CA 0.580 55.401 54.840 -0.032 0.000 0.816 146 L CB 0.305 42.367 42.059 0.005 0.000 0.967 146 L HN 0.807 nan 8.230 nan 0.000 0.460 147 S N -0.897 114.795 115.700 -0.013 0.000 2.550 147 S HA 0.719 5.190 4.470 0.001 0.000 0.270 147 S C -1.035 173.547 174.600 -0.029 0.000 1.145 147 S CA -0.835 57.364 58.200 -0.002 0.000 0.852 147 S CB 2.107 65.328 63.200 0.036 0.000 1.119 147 S HN -0.009 nan 8.310 nan 0.000 0.465 148 L N 1.140 122.350 121.223 -0.022 0.000 2.371 148 L HA 0.822 5.162 4.340 0.001 0.000 0.262 148 L C -1.535 175.328 176.870 -0.011 0.000 1.006 148 L CA -0.538 54.263 54.840 -0.065 0.000 0.818 148 L CB 2.318 44.319 42.059 -0.097 0.000 1.354 148 L HN 0.891 nan 8.230 nan 0.000 0.415 149 D N 0.120 120.494 120.400 -0.042 0.000 2.931 149 D HA 0.354 4.994 4.640 0.001 0.000 0.215 149 D C -1.688 174.744 176.300 0.221 0.000 1.297 149 D CA -0.276 53.803 54.000 0.132 0.000 0.892 149 D CB 1.268 42.165 40.800 0.161 0.000 1.642 149 D HN 0.173 nan 8.370 nan 0.000 0.560 150 W N 2.542 124.054 121.300 0.353 0.000 2.215 150 W HA 0.320 4.981 4.660 0.001 0.000 0.342 150 W C 0.912 177.655 176.519 0.373 0.000 1.237 150 W CA -0.444 57.125 57.345 0.374 0.000 1.283 150 W CB 0.611 30.234 29.460 0.272 0.000 1.131 150 W HN 0.316 nan 8.180 nan 0.000 0.606 151 H N 4.163 123.378 119.070 0.242 0.000 2.505 151 H HA 0.124 4.680 4.556 0.001 0.000 0.351 151 H C -1.412 173.882 175.328 -0.057 0.000 1.151 151 H CA -1.951 53.799 56.048 -0.496 0.000 1.339 151 H CB 1.645 30.927 29.762 -0.800 0.000 1.483 151 H HN 0.116 nan 8.280 nan 0.000 0.558 152 P HA -0.176 nan 4.420 nan 0.000 0.221 152 P C 0.601 178.022 177.300 0.202 0.000 1.145 152 P CA 1.318 64.449 63.100 0.052 0.000 0.795 152 P CB 0.118 31.769 31.700 -0.081 0.000 0.775 153 N N -1.178 117.767 118.700 0.408 0.000 2.521 153 N HA -0.041 4.699 4.740 0.001 0.000 0.188 153 N C 0.399 175.990 175.510 0.135 0.000 1.146 153 N CA 0.299 53.459 53.050 0.182 0.000 0.893 153 N CB -0.988 37.532 38.487 0.055 0.000 0.975 153 N HN -0.160 nan 8.380 nan 0.000 0.451 154 S N -2.393 113.420 115.700 0.188 0.000 3.358 154 S HA -0.149 4.322 4.470 0.001 0.000 0.309 154 S C 0.643 175.390 174.600 0.245 0.000 1.247 154 S CA 0.909 59.178 58.200 0.114 0.000 0.961 154 S CB -1.635 61.541 63.200 -0.039 0.000 1.074 154 S HN 0.378 nan 8.310 nan 0.000 0.625 155 V N -0.580 119.528 119.914 0.322 0.000 2.950 155 V HA 0.291 4.412 4.120 0.001 0.000 0.231 155 V C 0.912 177.231 176.094 0.375 0.000 1.205 155 V CA 0.454 62.960 62.300 0.343 0.000 1.239 155 V CB 0.034 31.933 31.823 0.126 0.000 1.050 155 V HN 0.424 nan 8.190 nan 0.000 0.498 156 L N 1.958 123.285 121.223 0.172 0.000 2.456 156 L HA 0.250 4.591 4.340 0.001 0.000 0.272 156 L C -0.559 176.469 176.870 0.264 0.000 1.189 156 L CA 0.215 55.129 54.840 0.124 0.000 0.846 156 L CB 0.625 42.615 42.059 -0.114 0.000 1.111 156 L HN 0.197 nan 8.230 nan 0.000 0.475 157 L N 3.307 124.616 121.223 0.143 0.000 2.409 157 L HA 0.696 5.037 4.340 0.001 0.000 0.272 157 L C -0.395 176.471 176.870 -0.006 0.000 0.980 157 L CA -0.213 54.586 54.840 -0.069 0.000 0.826 157 L CB 1.625 43.385 42.059 -0.498 0.000 1.268 157 L HN 0.608 nan 8.230 nan 0.000 0.407 158 A N 3.996 126.775 122.820 -0.069 0.000 2.306 158 A HA 0.952 5.273 4.320 0.001 0.000 0.314 158 A C -0.534 176.937 177.584 -0.189 0.000 1.164 158 A CA 0.122 51.990 52.037 -0.281 0.000 0.822 158 A CB 0.902 19.513 19.000 -0.649 0.000 1.130 158 A HN 1.246 nan 8.150 nan 0.000 0.496 159 A N 1.168 123.890 122.820 -0.162 0.000 2.449 159 A HA 0.818 5.139 4.320 0.001 0.000 0.302 159 A C -0.072 177.425 177.584 -0.144 0.000 1.048 159 A CA -0.028 51.947 52.037 -0.103 0.000 0.708 159 A CB 1.636 20.640 19.000 0.006 0.000 1.274 159 A HN 1.879 nan 8.150 nan 0.000 0.410 160 G N 0.780 109.516 108.800 -0.106 0.000 2.609 160 G HA2 0.615 4.576 3.960 0.001 0.000 0.308 160 G HA3 0.615 4.576 3.960 0.001 0.000 0.308 160 G C -0.293 174.558 174.900 -0.081 0.000 1.369 160 G CA 0.237 45.272 45.100 -0.107 0.000 0.958 160 G HN 1.421 nan 8.290 nan 0.000 0.499 161 S N -0.076 115.564 115.700 -0.101 0.000 2.740 161 S HA 0.360 4.831 4.470 0.001 0.000 0.300 161 S C 0.592 175.114 174.600 -0.130 0.000 1.147 161 S CA -0.665 57.467 58.200 -0.113 0.000 0.871 161 S CB 1.388 64.513 63.200 -0.125 0.000 1.173 161 S HN 0.520 nan 8.310 nan 0.000 0.510 162 C N 1.313 120.499 119.300 -0.189 0.000 2.539 162 C HA 0.138 4.599 4.460 0.001 0.000 0.271 162 C C 1.212 175.891 174.990 -0.518 0.000 1.412 162 C CA 0.383 59.265 59.018 -0.227 0.000 1.729 162 C CB -2.086 25.441 27.740 -0.356 0.000 1.739 162 C HN 0.954 nan 8.230 nan 0.000 0.570 163 D N -0.478 119.645 120.400 -0.461 0.000 2.352 163 D HA 0.048 4.689 4.640 0.001 0.000 0.236 163 D C 0.466 176.486 176.300 -0.467 0.000 1.148 163 D CA -0.557 53.109 54.000 -0.557 0.000 0.844 163 D CB -1.073 39.594 40.800 -0.221 0.000 0.933 163 D HN 0.450 nan 8.370 nan 0.000 0.507 164 F N -1.012 118.958 119.950 0.033 0.000 3.074 164 F HA -0.263 4.265 4.527 0.001 0.000 0.287 164 F C 0.109 175.863 175.800 -0.076 0.000 0.932 164 F CA 0.270 58.259 58.000 -0.019 0.000 0.995 164 F CB -1.896 37.077 39.000 -0.044 0.000 0.966 164 F HN -0.009 nan 8.300 nan 0.000 0.721 165 K N 0.150 120.520 120.400 -0.049 0.000 2.435 165 K HA 0.722 5.043 4.320 0.001 0.000 0.251 165 K C -0.680 175.715 176.600 -0.342 0.000 0.954 165 K CA -0.642 55.533 56.287 -0.186 0.000 0.820 165 K CB 2.349 34.736 32.500 -0.188 0.000 1.292 165 K HN 0.158 nan 8.250 nan 0.000 0.436 166 C N 2.832 121.768 119.300 -0.606 0.000 2.319 166 C HA 0.648 5.109 4.460 0.001 0.000 0.323 166 C C -0.618 174.008 174.990 -0.607 0.000 1.277 166 C CA -0.445 58.114 59.018 -0.765 0.000 1.517 166 C CB -0.189 26.548 27.740 -1.672 0.000 2.206 166 C HN 0.749 nan 8.230 nan 0.000 0.486 167 R N 4.778 125.011 120.500 -0.446 0.000 2.837 167 R HA 0.715 5.056 4.340 0.001 0.000 0.271 167 R C -1.321 174.712 176.300 -0.444 0.000 0.993 167 R CA -0.742 55.058 56.100 -0.501 0.000 0.931 167 R CB 1.893 31.798 30.300 -0.659 0.000 1.206 167 R HN 0.645 nan 8.270 nan 0.000 0.474 168 I N 2.331 122.618 120.570 -0.472 0.000 2.389 168 I HA 0.387 4.558 4.170 0.001 0.000 0.288 168 I C -0.828 175.018 176.117 -0.451 0.000 0.999 168 I CA -0.426 60.651 61.300 -0.371 0.000 1.129 168 I CB 1.061 38.826 38.000 -0.393 0.000 1.288 168 I HN 0.364 nan 8.210 nan 0.000 0.444 169 F N 2.683 122.560 119.950 -0.123 0.000 2.671 169 F HA 0.512 5.040 4.527 0.001 0.000 0.373 169 F C 0.535 176.297 175.800 -0.064 0.000 1.122 169 F CA -0.757 57.174 58.000 -0.114 0.000 1.082 169 F CB 1.714 40.609 39.000 -0.174 0.000 1.399 169 F HN 0.259 nan 8.300 nan 0.000 0.509 170 S N 0.047 115.865 115.700 0.197 0.000 2.519 170 S HA 0.703 5.174 4.470 0.001 0.000 0.309 170 S C -0.419 174.289 174.600 0.179 0.000 1.100 170 S CA -0.388 57.919 58.200 0.178 0.000 1.059 170 S CB 1.176 64.481 63.200 0.176 0.000 1.008 170 S HN 0.763 nan 8.310 nan 0.000 0.478 171 A N 4.847 127.868 122.820 0.334 0.000 2.842 171 A HA 0.276 4.597 4.320 0.001 0.000 0.298 171 A C -0.007 177.967 177.584 0.649 0.000 1.293 171 A CA -0.593 51.755 52.037 0.518 0.000 0.959 171 A CB -0.612 18.715 19.000 0.545 0.000 1.119 171 A HN 0.958 nan 8.150 nan 0.000 0.564 172 Y N 1.398 121.946 120.300 0.413 0.000 2.745 172 Y HA 0.161 4.711 4.550 0.001 0.000 0.335 172 Y C -0.452 175.543 175.900 0.158 0.000 1.212 172 Y CA -0.070 58.185 58.100 0.257 0.000 1.535 172 Y CB 0.213 38.790 38.460 0.196 0.000 1.220 172 Y HN 0.262 nan 8.280 nan 0.000 0.531 173 I N 8.904 129.480 120.570 0.009 0.000 2.555 173 I HA 0.038 4.209 4.170 0.001 0.000 0.275 173 I C 0.775 176.666 176.117 -0.376 0.000 1.082 173 I CA -0.585 60.474 61.300 -0.401 0.000 1.167 173 I CB 1.270 38.967 38.000 -0.505 0.000 1.312 173 I HN 0.734 nan 8.210 nan 0.000 0.493 174 K N 4.145 124.172 120.400 -0.621 0.000 2.520 174 K HA -0.107 4.213 4.320 0.001 0.000 0.197 174 K C 0.540 177.042 176.600 -0.163 0.000 1.043 174 K CA 1.283 57.416 56.287 -0.258 0.000 0.944 174 K CB 0.214 32.539 32.500 -0.292 0.000 0.770 174 K HN 0.536 nan 8.250 nan 0.000 0.480 175 E N 1.028 121.061 120.200 -0.278 0.000 2.489 175 E HA -0.034 4.316 4.350 0.001 0.000 0.193 175 E C 1.472 177.974 176.600 -0.162 0.000 1.057 175 E CA 0.878 57.149 56.400 -0.215 0.000 0.866 175 E CB 0.520 30.053 29.700 -0.278 0.000 0.916 175 E HN 0.447 nan 8.360 nan 0.000 0.500 176 V N -2.403 117.415 119.914 -0.160 0.000 3.359 176 V HA 0.187 4.308 4.120 0.001 0.000 0.270 176 V C 0.346 176.445 176.094 0.009 0.000 1.583 176 V CA -0.187 62.081 62.300 -0.054 0.000 1.019 176 V CB 0.297 32.087 31.823 -0.056 0.000 0.831 176 V HN 0.170 nan 8.190 nan 0.000 0.426 177 E N 1.559 121.778 120.200 0.031 0.000 2.442 177 E HA 0.639 4.989 4.350 0.001 0.000 0.271 177 E C -1.313 175.376 176.600 0.149 0.000 1.002 177 E CA -0.610 55.841 56.400 0.085 0.000 0.864 177 E CB 1.949 31.712 29.700 0.105 0.000 1.573 177 E HN 0.553 nan 8.360 nan 0.000 0.456 178 E N 0.037 120.323 120.200 0.142 0.000 2.445 178 E HA 0.531 4.881 4.350 0.001 0.000 0.273 178 E C -0.962 175.663 176.600 0.043 0.000 0.961 178 E CA -1.261 55.242 56.400 0.171 0.000 0.807 178 E CB 1.013 30.772 29.700 0.098 0.000 1.362 178 E HN 0.220 nan 8.360 nan 0.000 0.453 179 R N 1.413 121.920 120.500 0.012 0.000 4.098 179 R HA -0.048 4.292 4.340 0.001 0.000 0.151 179 R C -2.215 173.960 176.300 -0.209 0.000 0.451 179 R CA 0.053 56.055 56.100 -0.164 0.000 0.858 179 R CB -1.162 29.115 30.300 -0.039 0.000 1.051 179 R HN 0.391 nan 8.270 nan 0.000 0.263 180 P HA 0.174 nan 4.420 nan 0.000 0.275 180 P C -0.836 176.387 177.300 -0.128 0.000 1.227 180 P CA -0.266 62.704 63.100 -0.217 0.000 0.781 180 P CB 1.166 32.703 31.700 -0.271 0.000 0.906 181 A N 4.673 127.448 122.820 -0.074 0.000 2.386 181 A HA 0.440 4.761 4.320 0.001 0.000 0.248 181 A C -1.977 175.583 177.584 -0.040 0.000 1.082 181 A CA -1.005 51.006 52.037 -0.043 0.000 0.789 181 A CB -1.192 17.797 19.000 -0.019 0.000 1.025 181 A HN 0.430 nan 8.150 nan 0.000 0.490 182 P HA 0.296 nan 4.420 nan 0.000 0.270 182 P C -0.166 177.131 177.300 -0.005 0.000 1.227 182 P CA 0.355 63.447 63.100 -0.013 0.000 0.788 182 P CB 0.556 32.253 31.700 -0.006 0.000 0.926 183 T N 0.853 115.413 114.554 0.010 0.000 2.868 183 T HA 0.299 4.650 4.350 0.001 0.000 0.306 183 T C -2.182 172.515 174.700 -0.006 0.000 1.224 183 T CA -0.890 61.224 62.100 0.024 0.000 1.012 183 T CB 1.442 70.350 68.868 0.066 0.000 1.221 183 T HN 0.100 nan 8.240 nan 0.000 0.499 184 P HA 0.031 nan 4.420 nan 0.000 0.228 184 P C 0.486 177.646 177.300 -0.232 0.000 1.151 184 P CA 0.787 63.757 63.100 -0.217 0.000 0.770 184 P CB 0.064 31.550 31.700 -0.358 0.000 0.786 185 W N -0.075 121.243 121.300 0.030 0.000 2.937 185 W HA 0.293 4.954 4.660 0.001 0.000 0.245 185 W C 1.041 177.580 176.519 0.034 0.000 1.306 185 W CA 0.685 58.055 57.345 0.042 0.000 1.470 185 W CB 0.158 29.652 29.460 0.057 0.000 1.132 185 W HN -0.056 nan 8.180 nan 0.000 0.675 186 G N -1.209 107.699 108.800 0.181 0.000 2.339 186 G HA2 0.002 3.963 3.960 0.001 0.000 0.381 186 G HA3 0.002 3.963 3.960 0.001 0.000 0.381 186 G C 0.027 174.973 174.900 0.077 0.000 1.400 186 G CA -0.274 44.898 45.100 0.121 0.000 1.002 186 G HN -0.178 nan 8.290 nan 0.000 0.633 187 S N -0.563 115.169 115.700 0.054 0.000 2.506 187 S HA 0.205 4.675 4.470 0.001 0.000 0.219 187 S C 0.617 175.235 174.600 0.031 0.000 1.031 187 S CA 0.234 58.452 58.200 0.031 0.000 0.911 187 S CB 0.298 63.512 63.200 0.024 0.000 0.812 187 S HN 0.454 nan 8.310 nan 0.000 0.497 188 K N 1.996 122.426 120.400 0.049 0.000 2.263 188 K HA 0.402 4.723 4.320 0.001 0.000 0.282 188 K C -0.630 176.014 176.600 0.073 0.000 1.089 188 K CA 0.283 56.605 56.287 0.059 0.000 0.907 188 K CB 0.677 33.215 32.500 0.064 0.000 1.148 188 K HN 0.283 nan 8.250 nan 0.000 0.470 189 M N 4.455 124.098 119.600 0.072 0.000 3.036 189 M HA 0.147 4.628 4.480 0.001 0.000 0.323 189 M C -2.185 174.256 176.300 0.236 0.000 1.248 189 M CA -1.496 53.865 55.300 0.102 0.000 0.819 189 M CB 1.086 33.697 32.600 0.017 0.000 1.361 189 M HN 0.128 nan 8.290 nan 0.000 0.510 190 P HA -0.005 nan 4.420 nan 0.000 0.272 190 P C -0.317 177.166 177.300 0.305 0.000 1.230 190 P CA -0.269 63.022 63.100 0.318 0.000 0.788 190 P CB 0.576 32.395 31.700 0.197 0.000 0.949 191 F N 1.480 121.513 119.950 0.138 0.000 2.593 191 F HA 0.238 4.766 4.527 0.001 0.000 0.393 191 F C 1.580 177.431 175.800 0.084 0.000 1.037 191 F CA 2.012 60.067 58.000 0.092 0.000 1.195 191 F CB -0.727 38.271 39.000 -0.003 0.000 1.034 191 F HN 0.743 nan 8.300 nan 0.000 0.552 192 G N 3.567 111.973 108.800 -0.656 0.000 2.225 192 G HA2 -0.327 3.634 3.960 0.001 0.000 0.254 192 G HA3 -0.327 3.634 3.960 0.001 0.000 0.254 192 G C 0.245 175.117 174.900 -0.048 0.000 0.988 192 G CA 0.158 44.942 45.100 -0.528 0.000 0.625 192 G HN 0.807 nan 8.290 nan 0.000 0.527 193 E N 0.298 120.518 120.200 0.034 0.000 2.502 193 E HA 0.333 4.684 4.350 0.001 0.000 0.261 193 E C 0.354 177.036 176.600 0.138 0.000 0.974 193 E CA -0.344 56.112 56.400 0.092 0.000 0.936 193 E CB 0.364 30.118 29.700 0.090 0.000 0.926 193 E HN 0.546 nan 8.360 nan 0.000 0.459 194 L N 5.974 127.239 121.223 0.070 0.000 2.283 194 L HA 0.137 4.478 4.340 0.001 0.000 0.287 194 L C 0.414 177.220 176.870 -0.107 0.000 1.073 194 L CA 0.173 54.931 54.840 -0.136 0.000 0.822 194 L CB 0.721 42.683 42.059 -0.162 0.000 1.186 194 L HN 0.725 nan 8.230 nan 0.000 0.436 195 M N 5.202 124.727 119.600 -0.124 0.000 2.466 195 M HA 0.222 4.703 4.480 0.001 0.000 0.265 195 M C -0.018 176.356 176.300 0.124 0.000 1.122 195 M CA 0.800 56.117 55.300 0.030 0.000 1.157 195 M CB -0.521 32.119 32.600 0.067 0.000 1.352 195 M HN 0.537 nan 8.290 nan 0.000 0.464 196 F N 0.189 120.012 119.950 -0.212 0.000 2.650 196 F HA 0.522 5.049 4.527 0.001 0.000 0.310 196 F C -1.557 174.060 175.800 -0.305 0.000 1.112 196 F CA -0.972 56.929 58.000 -0.164 0.000 0.986 196 F CB 1.548 40.482 39.000 -0.110 0.000 1.285 196 F HN 0.006 nan 8.300 nan 0.000 0.440 197 E N 3.547 122.965 120.200 -1.304 0.000 2.274 197 E HA 0.402 4.753 4.350 0.001 0.000 0.269 197 E C -1.176 174.638 176.600 -1.310 0.000 0.891 197 E CA -0.703 55.029 56.400 -1.112 0.000 0.784 197 E CB 1.859 31.212 29.700 -0.579 0.000 1.225 197 E HN 0.767 nan 8.360 nan 0.000 0.412 198 S N 1.964 117.003 115.700 -1.100 0.000 2.580 198 S HA 0.052 4.523 4.470 0.001 0.000 0.266 198 S C 0.698 175.138 174.600 -0.267 0.000 1.354 198 S CA -0.087 57.791 58.200 -0.535 0.000 1.008 198 S CB 1.114 64.082 63.200 -0.387 0.000 0.898 198 S HN 0.499 nan 8.310 nan 0.000 0.555 199 S N -0.397 115.270 115.700 -0.056 0.000 2.506 199 S HA 0.340 4.811 4.470 0.001 0.000 0.245 199 S C 0.163 174.772 174.600 0.014 0.000 1.088 199 S CA -0.593 57.588 58.200 -0.032 0.000 1.099 199 S CB -0.333 62.865 63.200 -0.004 0.000 0.805 199 S HN 0.682 nan 8.310 nan 0.000 0.461 200 S N 0.500 116.223 115.700 0.038 0.000 2.652 200 S HA 0.580 5.051 4.470 0.001 0.000 0.270 200 S C 0.731 175.333 174.600 0.004 0.000 1.243 200 S CA -0.372 57.854 58.200 0.044 0.000 0.999 200 S CB 1.652 64.922 63.200 0.116 0.000 0.973 200 S HN 0.430 nan 8.310 nan 0.000 0.544 201 S N 0.513 116.165 115.700 -0.080 0.000 2.666 201 S HA 0.283 4.754 4.470 0.001 0.000 0.239 201 S C -0.071 174.189 174.600 -0.567 0.000 1.031 201 S CA -0.054 58.036 58.200 -0.183 0.000 1.015 201 S CB -0.805 62.301 63.200 -0.158 0.000 0.981 201 S HN 0.901 nan 8.310 nan 0.000 0.547 202 C N -0.548 118.473 119.300 -0.466 0.000 2.994 202 C HA 0.929 5.390 4.460 0.001 0.000 0.305 202 C C 0.335 175.169 174.990 -0.260 0.000 1.251 202 C CA -0.292 58.312 59.018 -0.691 0.000 1.478 202 C CB 0.508 27.970 27.740 -0.463 0.000 1.922 202 C HN 0.967 nan 8.230 nan 0.000 0.472 203 G N 1.792 110.454 108.800 -0.230 0.000 3.436 203 G HA2 0.006 3.966 3.960 0.001 0.000 0.685 203 G HA3 0.006 3.966 3.960 0.001 0.000 0.685 203 G C -0.616 174.367 174.900 0.138 0.000 1.039 203 G CA -0.392 44.656 45.100 -0.086 0.000 0.879 203 G HN 1.079 nan 8.290 nan 0.000 0.478 204 W N 2.043 123.454 121.300 0.185 0.000 2.210 204 W HA 0.369 5.030 4.660 0.002 0.000 0.330 204 W C 0.691 177.106 176.519 -0.173 0.000 1.334 204 W CA -0.693 56.587 57.345 -0.108 0.000 1.227 204 W CB 0.628 29.892 29.460 -0.327 0.000 1.178 204 W HN 0.447 nan 8.180 nan 0.000 0.560 205 V N 5.466 125.435 119.914 0.091 0.000 2.326 205 V HA -0.070 4.050 4.120 0.001 0.000 0.249 205 V C 1.495 177.648 176.094 0.098 0.000 1.114 205 V CA -0.142 62.224 62.300 0.110 0.000 1.028 205 V CB -0.401 31.448 31.823 0.044 0.000 1.170 205 V HN 0.552 nan 8.190 nan 0.000 0.494 206 H N 3.239 122.445 119.070 0.226 0.000 2.421 206 H HA 0.070 4.627 4.556 0.001 0.000 0.298 206 H C 1.197 176.589 175.328 0.106 0.000 1.087 206 H CA 1.202 57.352 56.048 0.169 0.000 1.330 206 H CB 0.544 30.423 29.762 0.195 0.000 1.388 206 H HN 0.664 nan 8.280 nan 0.000 0.526 207 G N -0.337 108.605 108.800 0.238 0.000 2.733 207 G HA2 0.475 4.436 3.960 0.001 0.000 0.297 207 G HA3 0.475 4.436 3.960 0.001 0.000 0.297 207 G C -1.212 173.785 174.900 0.162 0.000 1.422 207 G CA -0.168 45.027 45.100 0.158 0.000 0.942 207 G HN 0.210 nan 8.290 nan 0.000 0.510 208 V N -2.214 117.767 119.914 0.110 0.000 2.925 208 V HA 0.890 5.011 4.120 0.001 0.000 0.311 208 V C -0.705 175.433 176.094 0.074 0.000 1.104 208 V CA -1.118 61.244 62.300 0.102 0.000 0.954 208 V CB 1.236 33.058 31.823 -0.002 0.000 1.022 208 V HN 1.248 nan 8.190 nan 0.000 0.427 209 C N 4.051 123.405 119.300 0.089 0.000 2.880 209 C HA 0.768 5.229 4.460 0.001 0.000 0.320 209 C C -0.859 174.297 174.990 0.277 0.000 1.176 209 C CA -0.509 58.617 59.018 0.181 0.000 1.390 209 C CB 1.211 29.088 27.740 0.229 0.000 1.846 209 C HN 0.961 nan 8.230 nan 0.000 0.478 210 F N 3.433 123.552 119.950 0.282 0.000 2.399 210 F HA 0.482 5.010 4.527 0.001 0.000 0.334 210 F C 1.190 176.989 175.800 -0.002 0.000 1.097 210 F CA -0.179 57.919 58.000 0.163 0.000 1.076 210 F CB 1.797 40.837 39.000 0.067 0.000 1.162 210 F HN 0.766 nan 8.300 nan 0.000 0.495 211 S N 2.526 118.084 115.700 -0.237 0.000 2.608 211 S HA 0.372 4.843 4.470 0.001 0.000 0.261 211 S C 1.110 175.515 174.600 -0.324 0.000 1.314 211 S CA -0.334 57.297 58.200 -0.948 0.000 0.992 211 S CB 1.368 63.803 63.200 -1.276 0.000 0.935 211 S HN 0.856 nan 8.310 nan 0.000 0.564 212 A N 2.204 124.873 122.820 -0.252 0.000 1.896 212 A HA -0.261 4.060 4.320 0.001 0.000 0.220 212 A C 1.844 179.343 177.584 -0.142 0.000 1.206 212 A CA 2.411 54.379 52.037 -0.115 0.000 0.647 212 A CB -1.727 17.235 19.000 -0.063 0.000 0.828 212 A HN 1.080 nan 8.150 nan 0.000 0.455 213 N N -1.075 117.530 118.700 -0.159 0.000 2.383 213 N HA 0.296 5.037 4.740 0.001 0.000 0.192 213 N C 0.953 176.317 175.510 -0.243 0.000 1.141 213 N CA 1.108 54.072 53.050 -0.144 0.000 0.851 213 N CB -0.559 37.882 38.487 -0.077 0.000 0.976 213 N HN 0.924 nan 8.380 nan 0.000 0.465 214 G N -0.164 108.419 108.800 -0.361 0.000 2.212 214 G HA2 -0.369 3.592 3.960 0.001 0.000 0.267 214 G HA3 -0.369 3.592 3.960 0.001 0.000 0.267 214 G C 0.902 175.850 174.900 0.080 0.000 1.002 214 G CA 0.941 45.689 45.100 -0.588 0.000 0.729 214 G HN 0.789 nan 8.290 nan 0.000 0.517 215 S N -1.541 114.225 115.700 0.110 0.000 2.548 215 S HA 0.403 4.874 4.470 0.001 0.000 0.215 215 S C 0.894 175.601 174.600 0.179 0.000 0.976 215 S CA 0.177 58.446 58.200 0.114 0.000 0.908 215 S CB 0.561 63.726 63.200 -0.057 0.000 0.781 215 S HN 0.583 nan 8.310 nan 0.000 0.519 216 R N 0.227 120.899 120.500 0.287 0.000 2.621 216 R HA 0.712 5.052 4.340 0.001 0.000 0.292 216 R C -1.931 174.650 176.300 0.468 0.000 0.969 216 R CA -0.557 55.721 56.100 0.297 0.000 0.887 216 R CB 2.397 32.743 30.300 0.077 0.000 1.180 216 R HN 0.156 nan 8.270 nan 0.000 0.450 217 V N 2.076 122.247 119.914 0.428 0.000 2.588 217 V HA 0.826 4.947 4.120 0.001 0.000 0.304 217 V C -1.023 175.250 176.094 0.297 0.000 1.042 217 V CA -0.341 62.082 62.300 0.205 0.000 0.877 217 V CB 1.648 33.302 31.823 -0.281 0.000 0.996 217 V HN 0.941 nan 8.190 nan 0.000 0.425 218 A N 6.027 129.014 122.820 0.280 0.000 2.384 218 A HA 1.069 5.389 4.320 0.001 0.000 0.312 218 A C -1.361 176.358 177.584 0.224 0.000 1.113 218 A CA -0.541 51.538 52.037 0.071 0.000 0.779 218 A CB 1.532 20.369 19.000 -0.272 0.000 1.307 218 A HN 1.669 nan 8.150 nan 0.000 0.436 219 W N -0.239 121.007 121.300 -0.091 0.000 3.248 219 W HA 0.599 5.260 4.660 0.001 0.000 0.311 219 W C -1.553 174.942 176.519 -0.040 0.000 1.258 219 W CA -0.979 56.334 57.345 -0.054 0.000 1.191 219 W CB 0.699 30.139 29.460 -0.033 0.000 1.389 219 W HN 0.870 nan 8.180 nan 0.000 0.561 220 V N 0.403 120.418 119.914 0.168 0.000 2.555 220 V HA 0.873 4.994 4.120 0.001 0.000 0.302 220 V C -0.358 175.881 176.094 0.240 0.000 1.038 220 V CA -0.610 61.749 62.300 0.098 0.000 0.887 220 V CB 0.973 32.857 31.823 0.101 0.000 0.991 220 V HN 0.704 nan 8.190 nan 0.000 0.434 221 S N 1.089 116.901 115.700 0.188 0.000 2.726 221 S HA 0.468 4.939 4.470 0.001 0.000 0.308 221 S C 0.404 175.130 174.600 0.210 0.000 1.115 221 S CA -0.363 57.966 58.200 0.214 0.000 0.965 221 S CB 1.455 64.777 63.200 0.204 0.000 1.145 221 S HN 1.006 nan 8.310 nan 0.000 0.532 222 H N 1.282 120.394 119.070 0.070 0.000 2.546 222 H HA 0.019 4.576 4.556 0.001 0.000 0.277 222 H C 0.892 176.202 175.328 -0.029 0.000 1.004 222 H CA 1.304 57.408 56.048 0.092 0.000 1.231 222 H CB 0.110 29.827 29.762 -0.074 0.000 1.382 222 H HN 0.551 nan 8.280 nan 0.000 0.580 223 D N -0.870 119.501 120.400 -0.049 0.000 2.413 223 D HA -0.006 4.635 4.640 0.001 0.000 0.237 223 D C -0.021 176.220 176.300 -0.098 0.000 1.171 223 D CA 0.252 54.192 54.000 -0.100 0.000 0.839 223 D CB -0.557 40.183 40.800 -0.099 0.000 0.950 223 D HN 0.052 nan 8.370 nan 0.000 0.499 224 S N -0.614 115.027 115.700 -0.099 0.000 3.631 224 S HA -0.155 4.316 4.470 0.001 0.000 0.366 224 S C 0.260 174.810 174.600 -0.083 0.000 0.993 224 S CA 1.033 59.182 58.200 -0.085 0.000 1.167 224 S CB -2.030 61.109 63.200 -0.103 0.000 0.909 224 S HN 0.880 nan 8.310 nan 0.000 0.478 225 T N -2.775 111.729 114.554 -0.084 0.000 2.901 225 T HA 0.821 5.172 4.350 0.001 0.000 0.293 225 T C -0.439 174.140 174.700 -0.201 0.000 1.084 225 T CA -0.484 61.532 62.100 -0.141 0.000 1.008 225 T CB 2.274 71.066 68.868 -0.127 0.000 1.170 225 T HN 0.519 nan 8.240 nan 0.000 0.509 226 V N 0.290 119.992 119.914 -0.353 0.000 2.789 226 V HA 0.777 4.898 4.120 0.001 0.000 0.311 226 V C -1.161 174.561 176.094 -0.620 0.000 1.073 226 V CA -0.496 61.505 62.300 -0.497 0.000 0.921 226 V CB 1.206 32.598 31.823 -0.718 0.000 1.009 226 V HN 1.358 nan 8.190 nan 0.000 0.426 227 C N 5.369 124.133 119.300 -0.893 0.000 2.994 227 C HA 0.768 5.229 4.460 0.001 0.000 0.304 227 C C -0.699 173.640 174.990 -1.085 0.000 1.273 227 C CA -0.977 57.387 59.018 -1.090 0.000 1.537 227 C CB 1.452 28.210 27.740 -1.636 0.000 2.001 227 C HN 1.023 nan 8.230 nan 0.000 0.471 228 L N 1.855 122.633 121.223 -0.742 0.000 2.516 228 L HA 0.728 5.069 4.340 0.001 0.000 0.267 228 L C -0.560 176.194 176.870 -0.194 0.000 0.957 228 L CA -0.025 54.558 54.840 -0.427 0.000 0.860 228 L CB 1.210 42.995 42.059 -0.456 0.000 1.265 228 L HN 0.895 nan 8.230 nan 0.000 0.403 229 A N 3.077 125.942 122.820 0.074 0.000 2.260 229 A HA 0.469 4.790 4.320 0.001 0.000 0.308 229 A C -0.882 176.740 177.584 0.064 0.000 1.254 229 A CA -0.455 51.647 52.037 0.109 0.000 0.874 229 A CB 0.692 19.661 19.000 -0.052 0.000 1.153 229 A HN 0.678 nan 8.150 nan 0.000 0.527 230 D N 3.098 123.490 120.400 -0.014 0.000 2.373 230 D HA 0.470 5.110 4.640 0.001 0.000 0.227 230 D C 1.072 177.238 176.300 -0.224 0.000 1.091 230 D CA 0.326 54.284 54.000 -0.070 0.000 0.840 230 D CB 1.590 42.407 40.800 0.029 0.000 1.060 230 D HN 0.479 nan 8.370 nan 0.000 0.502 231 A N 3.713 126.200 122.820 -0.556 0.000 2.067 231 A HA -0.122 4.198 4.320 0.001 0.000 0.219 231 A C 1.401 178.725 177.584 -0.435 0.000 1.158 231 A CA 0.897 52.403 52.037 -0.886 0.000 0.661 231 A CB 0.117 17.979 19.000 -1.897 0.000 0.801 231 A HN 0.470 nan 8.150 nan 0.000 0.452 232 D N -0.455 119.788 120.400 -0.261 0.000 2.340 232 D HA 0.071 4.712 4.640 0.001 0.000 0.220 232 D C 0.378 176.633 176.300 -0.075 0.000 1.039 232 D CA 0.632 54.548 54.000 -0.141 0.000 0.866 232 D CB 0.157 40.908 40.800 -0.081 0.000 0.913 232 D HN 0.442 nan 8.370 nan 0.000 0.523 233 K N 0.859 121.219 120.400 -0.067 0.000 3.123 233 K HA 0.095 4.416 4.320 0.001 0.000 0.209 233 K C -0.250 176.343 176.600 -0.012 0.000 1.132 233 K CA -0.426 55.853 56.287 -0.013 0.000 0.992 233 K CB 1.007 33.532 32.500 0.041 0.000 0.773 233 K HN -0.286 nan 8.250 nan 0.000 0.458 234 K N 0.639 121.014 120.400 -0.042 0.000 3.125 234 K HA -0.214 4.107 4.320 0.001 0.000 0.268 234 K C 0.136 176.750 176.600 0.023 0.000 1.078 234 K CA 0.819 57.099 56.287 -0.012 0.000 0.775 234 K CB -1.895 30.615 32.500 0.018 0.000 1.253 234 K HN 0.687 nan 8.250 nan 0.000 0.486 235 M N -3.334 116.245 119.600 -0.035 0.000 2.762 235 M HA -0.306 4.175 4.480 0.001 0.000 0.190 235 M C 0.522 176.905 176.300 0.139 0.000 0.586 235 M CA 1.446 56.769 55.300 0.038 0.000 0.620 235 M CB -1.656 31.077 32.600 0.222 0.000 2.269 235 M HN 0.460 nan 8.290 nan 0.000 0.563 236 A N 0.617 123.496 122.820 0.098 0.000 2.520 236 A HA 0.417 4.737 4.320 0.001 0.000 0.235 236 A C 0.347 178.018 177.584 0.144 0.000 1.065 236 A CA 0.029 52.142 52.037 0.126 0.000 0.764 236 A CB 0.344 19.402 19.000 0.096 0.000 1.002 236 A HN 0.290 nan 8.150 nan 0.000 0.502 237 V N 1.928 121.942 119.914 0.167 0.000 2.384 237 V HA 0.560 4.681 4.120 0.001 0.000 0.287 237 V C 0.616 176.748 176.094 0.063 0.000 1.020 237 V CA -0.176 62.217 62.300 0.155 0.000 0.850 237 V CB 0.977 32.976 31.823 0.293 0.000 0.987 237 V HN 1.161 nan 8.190 nan 0.000 0.436 238 A N 3.913 126.728 122.820 -0.008 0.000 2.309 238 A HA 0.809 5.129 4.320 0.001 0.000 0.298 238 A C 0.200 177.702 177.584 -0.136 0.000 1.165 238 A CA -0.245 51.785 52.037 -0.011 0.000 0.821 238 A CB 0.654 19.710 19.000 0.093 0.000 1.102 238 A HN 0.745 nan 8.150 nan 0.000 0.500 239 T N 1.815 116.302 114.554 -0.111 0.000 2.876 239 T HA 0.580 4.931 4.350 0.001 0.000 0.289 239 T C -1.290 173.312 174.700 -0.164 0.000 1.014 239 T CA -0.246 61.751 62.100 -0.173 0.000 0.986 239 T CB 1.279 70.080 68.868 -0.113 0.000 1.021 239 T HN 0.621 nan 8.240 nan 0.000 0.458 240 L N 2.853 123.937 121.223 -0.232 0.000 2.491 240 L HA 0.769 5.109 4.340 0.001 0.000 0.267 240 L C -0.572 176.182 176.870 -0.195 0.000 0.971 240 L CA -0.537 54.180 54.840 -0.205 0.000 0.857 240 L CB 1.067 42.961 42.059 -0.275 0.000 1.226 240 L HN 0.800 nan 8.230 nan 0.000 0.408 241 A N 3.323 126.067 122.820 -0.127 0.000 2.354 241 A HA 0.615 4.936 4.320 0.001 0.000 0.281 241 A C 0.262 177.781 177.584 -0.109 0.000 1.174 241 A CA 0.071 52.042 52.037 -0.111 0.000 0.828 241 A CB 0.411 19.360 19.000 -0.085 0.000 1.099 241 A HN 0.787 nan 8.150 nan 0.000 0.516 242 S N 1.328 116.960 115.700 -0.113 0.000 2.617 242 S HA 0.199 4.670 4.470 0.001 0.000 0.269 242 S C 0.763 175.288 174.600 -0.125 0.000 1.292 242 S CA -0.205 57.913 58.200 -0.136 0.000 1.010 242 S CB 0.667 63.804 63.200 -0.106 0.000 0.944 242 S HN 0.704 nan 8.310 nan 0.000 0.536 243 E N 0.487 120.597 120.200 -0.149 0.000 2.447 243 E HA 0.081 4.431 4.350 0.001 0.000 0.195 243 E C 0.743 177.296 176.600 -0.079 0.000 1.028 243 E CA 0.392 56.732 56.400 -0.100 0.000 0.876 243 E CB 0.400 30.046 29.700 -0.091 0.000 0.885 243 E HN 0.837 nan 8.360 nan 0.000 0.500 244 T N -2.135 112.364 114.554 -0.093 0.000 2.864 244 T HA 0.431 4.782 4.350 0.001 0.000 0.276 244 T C 0.518 175.173 174.700 -0.075 0.000 1.006 244 T CA -0.860 61.203 62.100 -0.061 0.000 0.970 244 T CB 0.556 69.405 68.868 -0.031 0.000 1.420 244 T HN -0.131 nan 8.240 nan 0.000 0.601 245 L N 1.360 122.539 121.223 -0.074 0.000 2.473 245 L HA 0.323 4.663 4.340 0.001 0.000 0.268 245 L C -2.132 174.695 176.870 -0.071 0.000 1.215 245 L CA -2.031 52.762 54.840 -0.078 0.000 0.823 245 L CB -0.380 41.651 42.059 -0.048 0.000 1.099 245 L HN 0.483 nan 8.230 nan 0.000 0.483 246 P HA 0.023 nan 4.420 nan 0.000 0.265 246 P C -0.771 176.542 177.300 0.023 0.000 1.187 246 P CA 0.214 63.285 63.100 -0.048 0.000 0.766 246 P CB 0.373 31.956 31.700 -0.196 0.000 0.820 247 L N 3.431 124.677 121.223 0.039 0.000 2.334 247 L HA 0.260 4.601 4.340 0.001 0.000 0.277 247 L C 1.452 178.336 176.870 0.023 0.000 1.075 247 L CA -0.293 54.554 54.840 0.010 0.000 0.804 247 L CB 0.616 42.712 42.059 0.062 0.000 1.174 247 L HN 0.386 nan 8.230 nan 0.000 0.438 248 L N 2.412 123.578 121.223 -0.096 0.000 2.575 248 L HA 0.415 4.756 4.340 0.001 0.000 0.228 248 L C 0.526 177.392 176.870 -0.007 0.000 1.075 248 L CA 0.119 54.881 54.840 -0.131 0.000 0.867 248 L CB 0.365 42.224 42.059 -0.333 0.000 1.097 248 L HN 0.683 nan 8.230 nan 0.000 0.485 249 A N -0.084 122.731 122.820 -0.008 0.000 2.515 249 A HA 0.717 5.038 4.320 0.001 0.000 0.298 249 A C -1.519 176.076 177.584 0.019 0.000 1.059 249 A CA -0.398 51.652 52.037 0.023 0.000 0.698 249 A CB 2.457 21.466 19.000 0.015 0.000 1.289 249 A HN -0.179 nan 8.150 nan 0.000 0.404 250 V N 0.580 120.512 119.914 0.030 0.000 3.087 250 V HA 0.930 5.051 4.120 0.001 0.000 0.306 250 V C -0.773 175.321 176.094 -0.001 0.000 1.187 250 V CA 0.484 62.781 62.300 -0.005 0.000 0.999 250 V CB 2.338 34.155 31.823 -0.010 0.000 1.049 250 V HN 1.619 nan 8.190 nan 0.000 0.431 251 T N 4.134 118.656 114.554 -0.053 0.000 2.885 251 T HA 0.601 4.952 4.350 0.001 0.000 0.322 251 T C -1.538 173.138 174.700 -0.040 0.000 1.387 251 T CA -0.269 61.840 62.100 0.015 0.000 1.041 251 T CB 1.088 69.996 68.868 0.066 0.000 1.287 251 T HN 0.469 nan 8.240 nan 0.000 0.491 252 F N 3.287 123.263 119.950 0.044 0.000 2.384 252 F HA 0.445 4.973 4.527 0.001 0.000 0.338 252 F C 1.592 177.411 175.800 0.031 0.000 1.103 252 F CA -0.445 57.581 58.000 0.043 0.000 1.157 252 F CB 1.015 40.057 39.000 0.071 0.000 1.167 252 F HN 0.545 nan 8.300 nan 0.000 0.529 253 I N -1.141 119.557 120.570 0.212 0.000 4.154 253 I HA 0.343 4.514 4.170 0.001 0.000 0.334 253 I C 0.063 176.275 176.117 0.158 0.000 1.371 253 I CA 0.036 61.423 61.300 0.144 0.000 1.110 253 I CB 0.118 38.159 38.000 0.067 0.000 1.085 253 I HN 0.574 nan 8.210 nan 0.000 0.398 254 T N -3.593 111.087 114.554 0.210 0.000 2.653 254 T HA 0.282 4.633 4.350 0.001 0.000 0.306 254 T C 0.166 174.986 174.700 0.200 0.000 1.426 254 T CA -0.456 61.742 62.100 0.163 0.000 1.008 254 T CB 1.486 70.434 68.868 0.134 0.000 1.692 254 T HN -0.050 nan 8.240 nan 0.000 0.483 255 E N 0.204 120.477 120.200 0.122 0.000 2.427 255 E HA 0.179 4.530 4.350 0.001 0.000 0.196 255 E C 1.017 177.755 176.600 0.231 0.000 1.028 255 E CA 0.581 57.021 56.400 0.068 0.000 0.864 255 E CB 0.146 29.864 29.700 0.030 0.000 0.813 255 E HN 0.562 nan 8.360 nan 0.000 0.514 256 S N -0.504 115.368 115.700 0.286 0.000 2.847 256 S HA 0.192 4.662 4.470 0.001 0.000 0.254 256 S C -0.015 174.760 174.600 0.293 0.000 1.039 256 S CA -0.300 58.105 58.200 0.341 0.000 1.113 256 S CB 0.960 64.302 63.200 0.237 0.000 1.092 256 S HN -0.101 nan 8.310 nan 0.000 0.620 257 S N 1.752 117.618 115.700 0.277 0.000 2.532 257 S HA 0.668 5.138 4.470 0.001 0.000 0.299 257 S C -0.832 173.810 174.600 0.071 0.000 1.105 257 S CA -0.585 57.708 58.200 0.153 0.000 1.018 257 S CB 1.533 64.797 63.200 0.108 0.000 1.021 257 S HN 0.240 nan 8.310 nan 0.000 0.483 258 L N 2.585 123.791 121.223 -0.029 0.000 2.346 258 L HA 0.740 5.081 4.340 0.001 0.000 0.274 258 L C -0.879 175.922 176.870 -0.115 0.000 1.007 258 L CA -0.954 53.793 54.840 -0.155 0.000 0.818 258 L CB 1.863 43.789 42.059 -0.222 0.000 1.284 258 L HN 0.329 nan 8.230 nan 0.000 0.424 259 V N 1.564 121.354 119.914 -0.207 0.000 2.680 259 V HA 0.919 5.040 4.120 0.001 0.000 0.309 259 V C -0.275 175.677 176.094 -0.237 0.000 1.052 259 V CA -0.385 61.719 62.300 -0.327 0.000 0.908 259 V CB 1.825 33.262 31.823 -0.644 0.000 1.001 259 V HN 0.911 nan 8.190 nan 0.000 0.431 260 A N 3.036 125.729 122.820 -0.212 0.000 2.606 260 A HA 1.043 5.364 4.320 0.001 0.000 0.293 260 A C -0.896 176.622 177.584 -0.109 0.000 1.082 260 A CA -0.065 51.912 52.037 -0.101 0.000 0.685 260 A CB 2.008 21.034 19.000 0.043 0.000 1.284 260 A HN 1.767 nan 8.150 nan 0.000 0.408 261 A N -0.656 122.114 122.820 -0.083 0.000 2.594 261 A HA 1.008 5.328 4.320 0.001 0.000 0.291 261 A C 0.073 177.573 177.584 -0.140 0.000 1.105 261 A CA 0.181 52.150 52.037 -0.114 0.000 0.694 261 A CB 1.207 20.153 19.000 -0.091 0.000 1.291 261 A HN 2.606 nan 8.150 nan 0.000 0.410 262 G N -0.926 107.747 108.800 -0.211 0.000 2.818 262 G HA2 0.337 4.297 3.960 0.001 0.000 0.109 262 G HA3 0.337 4.297 3.960 0.001 0.000 0.109 262 G C 0.200 174.899 174.900 -0.334 0.000 1.206 262 G CA 0.098 45.028 45.100 -0.283 0.000 1.243 262 G HN 0.652 nan 8.290 nan 0.000 0.609 263 H N 0.849 119.824 119.070 -0.159 0.000 2.524 263 H HA 0.035 4.592 4.556 0.001 0.000 0.282 263 H C 1.492 176.705 175.328 -0.192 0.000 1.016 263 H CA 1.287 57.253 56.048 -0.137 0.000 1.270 263 H CB 0.348 30.053 29.762 -0.095 0.000 1.394 263 H HN 0.272 nan 8.280 nan 0.000 0.568 264 D N -0.223 120.029 120.400 -0.247 0.000 2.312 264 D HA -0.048 4.593 4.640 0.001 0.000 0.211 264 D C 1.141 177.114 176.300 -0.546 0.000 0.964 264 D CA 0.523 54.226 54.000 -0.494 0.000 0.877 264 D CB 0.165 40.384 40.800 -0.968 0.000 0.924 264 D HN 0.329 nan 8.370 nan 0.000 0.515 265 C N -1.088 117.987 119.300 -0.374 0.000 4.912 265 C HA -0.203 4.257 4.460 0.001 0.000 0.241 265 C C -0.066 174.946 174.990 0.036 0.000 1.248 265 C CA -0.051 58.898 59.018 -0.114 0.000 1.473 265 C CB -2.873 24.898 27.740 0.052 0.000 1.735 265 C HN 0.383 nan 8.230 nan 0.000 0.666 266 F N -1.211 118.773 119.950 0.057 0.000 2.588 266 F HA 0.862 5.389 4.527 0.001 0.000 0.310 266 F C -2.699 173.049 175.800 -0.087 0.000 1.082 266 F CA -3.318 54.699 58.000 0.028 0.000 0.929 266 F CB 0.339 39.359 39.000 0.033 0.000 1.254 266 F HN -0.166 nan 8.300 nan 0.000 0.455 267 P HA 0.375 nan 4.420 nan 0.000 0.275 267 P C -0.955 176.335 177.300 -0.018 0.000 1.228 267 P CA -0.195 62.834 63.100 -0.120 0.000 0.786 267 P CB 1.991 33.452 31.700 -0.399 0.000 0.927 268 V N 0.560 120.409 119.914 -0.109 0.000 2.962 268 V HA 0.610 4.730 4.120 0.001 0.000 0.313 268 V C -0.715 175.133 176.094 -0.411 0.000 1.099 268 V CA -1.287 60.912 62.300 -0.168 0.000 0.971 268 V CB 1.830 33.639 31.823 -0.022 0.000 1.028 268 V HN 0.396 nan 8.190 nan 0.000 0.430 269 L N 2.895 123.828 121.223 -0.483 0.000 2.322 269 L HA 0.784 5.125 4.340 0.001 0.000 0.279 269 L C -1.103 175.444 176.870 -0.538 0.000 1.036 269 L CA -0.179 54.402 54.840 -0.430 0.000 0.807 269 L CB 1.127 43.018 42.059 -0.280 0.000 1.226 269 L HN 0.712 nan 8.230 nan 0.000 0.433 270 F N 1.992 121.902 119.950 -0.065 0.000 2.556 270 F HA 0.561 5.089 4.527 0.001 0.000 0.314 270 F C -0.072 175.716 175.800 -0.021 0.000 1.106 270 F CA -0.738 57.247 58.000 -0.024 0.000 0.911 270 F CB 2.504 41.482 39.000 -0.037 0.000 1.190 270 F HN 0.579 nan 8.300 nan 0.000 0.448 271 T N -0.086 114.612 114.554 0.240 0.000 2.887 271 T HA 0.506 4.857 4.350 0.001 0.000 0.288 271 T C -1.627 173.199 174.700 0.210 0.000 1.021 271 T CA -0.711 61.492 62.100 0.170 0.000 1.000 271 T CB 1.952 70.880 68.868 0.099 0.000 1.034 271 T HN 0.465 nan 8.240 nan 0.000 0.467 272 Y N 1.805 122.144 120.300 0.065 0.000 2.364 272 Y HA 0.563 5.114 4.550 0.001 0.000 0.340 272 Y C -1.020 174.908 175.900 0.046 0.000 0.975 272 Y CA -1.356 56.774 58.100 0.049 0.000 1.089 272 Y CB 1.822 40.327 38.460 0.075 0.000 1.192 272 Y HN 0.852 nan 8.280 nan 0.000 0.454 273 D N 3.380 123.437 120.400 -0.572 0.000 2.427 273 D HA 0.156 4.797 4.640 0.001 0.000 0.226 273 D C 0.640 176.426 176.300 -0.857 0.000 1.076 273 D CA 0.108 53.806 54.000 -0.502 0.000 0.849 273 D CB 1.676 42.325 40.800 -0.252 0.000 1.052 273 D HN 0.575 nan 8.370 nan 0.000 0.515 274 S N 2.872 118.153 115.700 -0.698 0.000 2.400 274 S HA -0.175 4.296 4.470 0.001 0.000 0.232 274 S C 1.888 176.349 174.600 -0.231 0.000 1.025 274 S CA 1.470 59.399 58.200 -0.452 0.000 0.993 274 S CB -0.131 63.007 63.200 -0.104 0.000 0.808 274 S HN 0.610 nan 8.310 nan 0.000 0.478 275 A N 1.415 124.123 122.820 -0.186 0.000 1.841 275 A HA 0.115 4.436 4.320 0.001 0.000 0.216 275 A C 2.415 179.941 177.584 -0.096 0.000 1.199 275 A CA 1.961 53.934 52.037 -0.106 0.000 0.621 275 A CB -1.458 17.491 19.000 -0.085 0.000 0.835 275 A HN 0.752 nan 8.150 nan 0.000 0.445 276 A N -1.946 120.804 122.820 -0.117 0.000 2.119 276 A HA 0.388 4.709 4.320 0.001 0.000 0.216 276 A C 1.834 179.377 177.584 -0.069 0.000 1.152 276 A CA 1.339 53.330 52.037 -0.078 0.000 0.708 276 A CB -1.100 17.859 19.000 -0.069 0.000 0.805 276 A HN 2.151 nan 8.150 nan 0.000 0.460 277 G N -0.575 108.139 108.800 -0.143 0.000 2.272 277 G HA2 -0.273 3.688 3.960 0.001 0.000 0.280 277 G HA3 -0.273 3.688 3.960 0.001 0.000 0.280 277 G C -0.032 174.914 174.900 0.076 0.000 1.067 277 G CA 0.818 45.908 45.100 -0.017 0.000 0.902 277 G HN 0.807 nan 8.290 nan 0.000 0.500 278 K N -0.628 119.740 120.400 -0.053 0.000 2.375 278 K HA 0.777 5.098 4.320 0.001 0.000 0.249 278 K C -0.084 176.570 176.600 0.089 0.000 0.942 278 K CA -1.118 55.190 56.287 0.035 0.000 0.806 278 K CB 1.217 33.710 32.500 -0.012 0.000 1.227 278 K HN 0.117 nan 8.250 nan 0.000 0.430 279 L N 1.947 123.233 121.223 0.104 0.000 2.322 279 L HA 0.463 4.803 4.340 0.001 0.000 0.279 279 L C -0.617 176.289 176.870 0.061 0.000 1.036 279 L CA -0.518 54.376 54.840 0.090 0.000 0.807 279 L CB 2.078 44.108 42.059 -0.048 0.000 1.226 279 L HN 0.652 nan 8.230 nan 0.000 0.433 280 S N 1.625 117.400 115.700 0.125 0.000 2.548 280 S HA 0.434 4.905 4.470 0.001 0.000 0.286 280 S C -0.934 173.887 174.600 0.368 0.000 1.098 280 S CA -0.511 57.798 58.200 0.181 0.000 0.930 280 S CB 1.751 65.019 63.200 0.115 0.000 1.070 280 S HN 0.347 nan 8.310 nan 0.000 0.480 281 F N 2.902 122.994 119.950 0.237 0.000 2.466 281 F HA 0.489 5.017 4.527 0.001 0.000 0.363 281 F C 1.179 177.036 175.800 0.096 0.000 1.109 281 F CA -0.989 57.188 58.000 0.295 0.000 1.161 281 F CB 0.237 39.379 39.000 0.238 0.000 1.117 281 F HN 0.707 nan 8.300 nan 0.000 0.539 282 G N 3.526 112.079 108.800 -0.412 0.000 2.920 282 G HA2 0.394 4.355 3.960 0.001 0.000 0.208 282 G HA3 0.394 4.355 3.960 0.001 0.000 0.208 282 G C 0.639 175.106 174.900 -0.721 0.000 1.159 282 G CA 0.353 45.180 45.100 -0.455 0.000 0.784 282 G HN 1.372 nan 8.290 nan 0.000 0.535 283 G N -0.791 107.098 108.800 -1.518 0.000 2.603 283 G HA2 -0.129 3.832 3.960 0.001 0.000 0.686 283 G HA3 -0.129 3.832 3.960 0.001 0.000 0.686 283 G C -0.483 174.065 174.900 -0.587 0.000 1.286 283 G CA -0.715 43.748 45.100 -1.062 0.000 0.871 283 G HN 0.419 nan 8.290 nan 0.000 0.568 284 R N -0.216 120.114 120.500 -0.284 0.000 2.389 284 R HA 0.404 4.745 4.340 0.001 0.000 0.295 284 R C 1.097 177.275 176.300 -0.204 0.000 1.075 284 R CA -0.374 55.590 56.100 -0.226 0.000 1.005 284 R CB 0.281 30.342 30.300 -0.398 0.000 0.987 284 R HN 0.473 nan 8.270 nan 0.000 0.452 285 L N 1.816 122.941 121.223 -0.163 0.000 2.585 285 L HA 0.109 4.450 4.340 0.001 0.000 0.226 285 L C 0.448 177.288 176.870 -0.051 0.000 1.113 285 L CA 0.208 54.987 54.840 -0.102 0.000 0.876 285 L CB 0.118 42.123 42.059 -0.090 0.000 1.072 285 L HN 0.487 nan 8.230 nan 0.000 0.468 286 D N 1.547 121.892 120.400 -0.091 0.000 2.479 286 D HA 0.242 4.883 4.640 0.001 0.000 0.247 286 D C -0.542 175.749 176.300 -0.015 0.000 1.119 286 D CA -0.180 53.860 54.000 0.067 0.000 0.922 286 D CB 0.872 41.754 40.800 0.136 0.000 1.014 286 D HN -0.085 nan 8.370 nan 0.000 0.510 287 V N 2.572 122.495 119.914 0.014 0.000 2.435 287 V HA 0.758 4.879 4.120 0.001 0.000 0.290 287 V C -1.849 174.251 176.094 0.009 0.000 1.030 287 V CA -1.239 61.044 62.300 -0.029 0.000 0.881 287 V CB 1.044 32.841 31.823 -0.044 0.000 0.983 287 V HN 0.330 nan 8.190 nan 0.000 0.445 320 G N -0.127 108.681 108.800 0.014 0.000 4.775 320 G HA2 0.555 4.515 3.960 0.001 0.000 0.222 320 G HA3 0.555 4.515 3.960 0.001 0.000 0.222 320 G C -1.133 173.782 174.900 0.025 0.000 0.974 320 G CA -0.062 45.047 45.100 0.015 0.000 0.614 320 G HN 0.566 nan 8.290 nan 0.000 0.427 321 L N 0.683 121.923 121.223 0.028 0.000 2.341 321 L HA 0.509 4.850 4.340 0.001 0.000 0.267 321 L C 0.584 177.481 176.870 0.044 0.000 1.009 321 L CA -0.916 53.955 54.840 0.052 0.000 0.819 321 L CB 1.718 43.823 42.059 0.077 0.000 1.323 321 L HN 0.371 nan 8.230 nan 0.000 0.425 322 D N -1.689 118.749 120.400 0.062 0.000 2.328 322 D HA -0.006 4.634 4.640 0.001 0.000 0.226 322 D C 0.442 176.785 176.300 0.070 0.000 1.066 322 D CA -0.055 53.972 54.000 0.045 0.000 0.861 322 D CB 0.183 41.001 40.800 0.031 0.000 0.912 322 D HN 0.405 nan 8.370 nan 0.000 0.521 323 S N -0.836 114.935 115.700 0.119 0.000 2.654 323 S HA 0.329 4.800 4.470 0.001 0.000 0.283 323 S C 0.854 175.513 174.600 0.099 0.000 1.180 323 S CA -0.931 57.382 58.200 0.187 0.000 1.021 323 S CB 1.782 65.180 63.200 0.331 0.000 1.018 323 S HN -0.026 nan 8.310 nan 0.000 0.532 324 L N 1.256 122.564 121.223 0.142 0.000 1.961 324 L HA 0.016 4.357 4.340 0.001 0.000 0.210 324 L C 1.200 177.909 176.870 -0.268 0.000 1.072 324 L CA 1.823 56.610 54.840 -0.089 0.000 0.749 324 L CB -1.122 40.968 42.059 0.052 0.000 0.889 324 L HN 0.722 nan 8.230 nan 0.000 0.432 325 H N 0.695 119.840 119.070 0.124 0.000 2.815 325 H HA 0.059 4.616 4.556 0.001 0.000 0.350 325 H C 0.659 176.027 175.328 0.067 0.000 1.080 325 H CA 0.157 56.309 56.048 0.174 0.000 1.433 325 H CB 0.917 30.845 29.762 0.276 0.000 1.432 325 H HN 0.075 nan 8.280 nan 0.000 0.592 326 K N 1.834 122.339 120.400 0.176 0.000 2.358 326 K HA 0.115 4.436 4.320 0.001 0.000 0.197 326 K C 0.390 177.058 176.600 0.114 0.000 1.025 326 K CA 0.022 56.369 56.287 0.100 0.000 1.104 326 K CB 0.491 33.020 32.500 0.048 0.000 0.855 326 K HN 0.491 nan 8.250 nan 0.000 0.531 327 N N -0.450 118.337 118.700 0.145 0.000 2.972 327 N HA 0.171 4.912 4.740 0.001 0.000 0.262 327 N C -1.148 174.400 175.510 0.064 0.000 1.478 327 N CA -0.407 52.703 53.050 0.099 0.000 0.841 327 N CB 1.549 40.090 38.487 0.091 0.000 1.512 327 N HN -0.250 nan 8.380 nan 0.000 0.548 328 S N -0.018 115.697 115.700 0.026 0.000 2.561 328 S HA 0.062 4.533 4.470 0.001 0.000 0.294 328 S C 0.121 174.629 174.600 -0.154 0.000 1.294 328 S CA -0.303 57.840 58.200 -0.095 0.000 1.055 328 S CB 0.221 63.305 63.200 -0.193 0.000 0.819 328 S HN 0.275 nan 8.310 nan 0.000 0.503 329 V N 3.270 123.050 119.914 -0.225 0.000 2.432 329 V HA 0.282 4.403 4.120 0.001 0.000 0.275 329 V C 1.015 176.986 176.094 -0.205 0.000 1.043 329 V CA 0.015 62.158 62.300 -0.261 0.000 0.925 329 V CB 1.365 33.030 31.823 -0.263 0.000 0.985 329 V HN 1.095 nan 8.190 nan 0.000 0.466 330 S N 2.799 118.418 115.700 -0.135 0.000 2.578 330 S HA 0.282 4.753 4.470 0.001 0.000 0.228 330 S C 0.175 174.757 174.600 -0.029 0.000 1.022 330 S CA -0.278 57.859 58.200 -0.105 0.000 0.967 330 S CB 0.278 63.420 63.200 -0.095 0.000 0.914 330 S HN 0.727 nan 8.310 nan 0.000 0.515 331 Q N 0.209 120.029 119.800 0.035 0.000 2.340 331 Q HA 0.680 5.021 4.340 0.001 0.000 0.276 331 Q C -2.213 173.915 176.000 0.213 0.000 1.048 331 Q CA -0.748 55.111 55.803 0.093 0.000 0.832 331 Q CB 2.191 30.965 28.738 0.059 0.000 1.373 331 Q HN 0.496 nan 8.270 nan 0.000 0.409 332 I N 2.491 123.180 120.570 0.199 0.000 2.569 332 I HA 0.601 4.772 4.170 0.001 0.000 0.290 332 I C -1.500 174.781 176.117 0.272 0.000 1.088 332 I CA -0.279 61.183 61.300 0.270 0.000 1.047 332 I CB 1.971 40.050 38.000 0.131 0.000 1.237 332 I HN 0.812 nan 8.210 nan 0.000 0.421 333 S N 5.645 121.579 115.700 0.390 0.000 2.595 333 S HA 0.639 5.110 4.470 0.001 0.000 0.281 333 S C -1.055 173.737 174.600 0.321 0.000 1.117 333 S CA -0.787 57.620 58.200 0.345 0.000 0.873 333 S CB 1.951 65.424 63.200 0.453 0.000 1.108 333 S HN 0.367 nan 8.310 nan 0.000 0.477 334 V N 3.010 123.070 119.914 0.245 0.000 2.408 334 V HA 0.232 4.353 4.120 0.001 0.000 0.267 334 V C 0.931 177.097 176.094 0.121 0.000 1.047 334 V CA -0.311 62.113 62.300 0.207 0.000 0.937 334 V CB 0.492 32.420 31.823 0.175 0.000 0.999 334 V HN 0.916 nan 8.190 nan 0.000 0.472 335 L N 3.843 125.096 121.223 0.050 0.000 2.162 335 L HA 0.119 4.460 4.340 0.001 0.000 0.205 335 L C 0.721 177.535 176.870 -0.095 0.000 1.086 335 L CA 0.861 55.614 54.840 -0.145 0.000 0.778 335 L CB 0.319 42.208 42.059 -0.284 0.000 0.928 335 L HN 0.854 nan 8.230 nan 0.000 0.446 336 S N -2.524 113.168 115.700 -0.014 0.000 2.560 336 S HA 0.566 5.037 4.470 0.001 0.000 0.283 336 S C -0.054 174.569 174.600 0.038 0.000 1.141 336 S CA -0.191 58.008 58.200 -0.002 0.000 0.902 336 S CB 1.566 64.746 63.200 -0.034 0.000 1.104 336 S HN 0.296 nan 8.310 nan 0.000 0.454 337 G N 0.708 109.533 108.800 0.042 0.000 2.211 337 G HA2 0.395 4.356 3.960 0.001 0.000 0.201 337 G HA3 0.395 4.356 3.960 0.001 0.000 0.201 337 G C 1.435 176.375 174.900 0.066 0.000 0.997 337 G CA 0.577 45.710 45.100 0.054 0.000 0.652 337 G HN 2.670 nan 8.290 nan 0.000 0.500 338 G N -0.108 108.735 108.800 0.073 0.000 2.804 338 G HA2 -0.138 3.823 3.960 0.001 0.000 0.230 338 G HA3 -0.138 3.823 3.960 0.001 0.000 0.230 338 G C 0.501 175.464 174.900 0.104 0.000 1.386 338 G CA 0.586 45.736 45.100 0.083 0.000 0.875 338 G HN 0.911 nan 8.290 nan 0.000 0.557 339 K N 0.324 120.789 120.400 0.108 0.000 2.459 339 K HA 0.282 4.603 4.320 0.001 0.000 0.193 339 K C 2.704 179.366 176.600 0.104 0.000 1.030 339 K CA 1.036 57.405 56.287 0.136 0.000 1.026 339 K CB 0.032 32.622 32.500 0.149 0.000 0.809 339 K HN 0.637 nan 8.250 nan 0.000 0.504 340 A N 1.521 124.382 122.820 0.068 0.000 1.898 340 A HA -0.057 4.264 4.320 0.001 0.000 0.214 340 A C 1.216 178.840 177.584 0.067 0.000 1.183 340 A CA 1.211 53.277 52.037 0.049 0.000 0.622 340 A CB 0.145 19.164 19.000 0.031 0.000 0.824 340 A HN 0.079 nan 8.150 nan 0.000 0.444 341 K N -0.603 119.841 120.400 0.073 0.000 3.098 341 K HA 0.220 4.541 4.320 0.001 0.000 0.204 341 K C -1.082 175.569 176.600 0.085 0.000 1.210 341 K CA -0.311 56.021 56.287 0.075 0.000 0.899 341 K CB -0.109 32.425 32.500 0.056 0.000 1.176 341 K HN 0.275 nan 8.250 nan 0.000 0.585 342 C N 1.970 121.335 119.300 0.109 0.000 2.642 342 C HA 0.374 4.835 4.460 0.001 0.000 0.420 342 C C 1.563 176.635 174.990 0.137 0.000 1.349 342 C CA 0.776 59.873 59.018 0.132 0.000 1.821 342 C CB -0.345 27.498 27.740 0.171 0.000 2.637 342 C HN 0.883 nan 8.230 nan 0.000 0.605 343 S N 3.338 119.110 115.700 0.120 0.000 2.559 343 S HA 0.291 4.762 4.470 0.001 0.000 0.226 343 S C 0.025 174.684 174.600 0.098 0.000 1.030 343 S CA -0.167 58.092 58.200 0.098 0.000 0.956 343 S CB 0.026 63.258 63.200 0.053 0.000 0.900 343 S HN 0.910 nan 8.310 nan 0.000 0.510 344 Q N 0.162 120.035 119.800 0.121 0.000 2.352 344 Q HA 0.526 4.867 4.340 0.001 0.000 0.270 344 Q C -1.938 174.169 176.000 0.179 0.000 1.006 344 Q CA -0.693 55.147 55.803 0.062 0.000 0.880 344 Q CB 2.378 31.092 28.738 -0.041 0.000 1.392 344 Q HN 0.509 nan 8.270 nan 0.000 0.401 345 F N -1.191 118.846 119.950 0.146 0.000 2.603 345 F HA 0.857 5.384 4.527 0.001 0.000 0.317 345 F C -0.809 175.155 175.800 0.274 0.000 1.066 345 F CA -1.253 56.851 58.000 0.173 0.000 0.941 345 F CB 1.155 40.261 39.000 0.176 0.000 1.291 345 F HN 0.583 nan 8.300 nan 0.000 0.472 346 C N 2.207 121.785 119.300 0.464 0.000 2.456 346 C HA 0.937 5.398 4.460 0.001 0.000 0.325 346 C C -0.458 174.867 174.990 0.559 0.000 1.217 346 C CA 0.278 59.544 59.018 0.414 0.000 1.687 346 C CB 0.903 28.819 27.740 0.293 0.000 2.270 346 C HN 1.176 nan 8.230 nan 0.000 0.499 347 T N 2.019 116.917 114.554 0.573 0.000 2.886 347 T HA 0.790 5.141 4.350 0.001 0.000 0.292 347 T C -0.511 174.440 174.700 0.419 0.000 1.012 347 T CA -0.314 62.106 62.100 0.534 0.000 0.982 347 T CB 1.464 70.717 68.868 0.641 0.000 1.018 347 T HN 1.050 nan 8.240 nan 0.000 0.451 348 T N -0.312 114.407 114.554 0.275 0.000 2.893 348 T HA 0.869 5.220 4.350 0.001 0.000 0.293 348 T C 0.158 174.885 174.700 0.045 0.000 1.027 348 T CA -0.661 61.568 62.100 0.215 0.000 0.988 348 T CB 1.790 70.802 68.868 0.240 0.000 1.043 348 T HN 1.151 nan 8.240 nan 0.000 0.461 349 G N 0.611 109.430 108.800 0.032 0.000 3.022 349 G HA2 0.524 4.485 3.960 0.001 0.000 0.284 349 G HA3 0.524 4.485 3.960 0.001 0.000 0.284 349 G C 0.356 175.281 174.900 0.041 0.000 1.375 349 G CA -1.164 43.913 45.100 -0.038 0.000 0.902 349 G HN 0.716 nan 8.290 nan 0.000 0.538 350 M N 0.983 120.596 119.600 0.022 0.000 2.686 350 M HA 0.068 4.548 4.480 0.001 0.000 0.246 350 M C 1.462 177.807 176.300 0.075 0.000 1.096 350 M CA 0.802 56.125 55.300 0.038 0.000 1.076 350 M CB -0.018 32.598 32.600 0.028 0.000 1.504 350 M HN 0.630 nan 8.290 nan 0.000 0.524 351 D N -0.644 119.834 120.400 0.130 0.000 2.354 351 D HA 0.050 4.691 4.640 0.001 0.000 0.209 351 D C 1.348 177.738 176.300 0.150 0.000 1.015 351 D CA 0.988 55.084 54.000 0.160 0.000 0.867 351 D CB -0.123 40.825 40.800 0.246 0.000 0.933 351 D HN 0.385 nan 8.370 nan 0.000 0.520 352 G N -0.350 108.527 108.800 0.129 0.000 2.141 352 G HA2 -0.112 3.849 3.960 0.001 0.000 0.242 352 G HA3 -0.112 3.849 3.960 0.001 0.000 0.242 352 G C 0.507 175.437 174.900 0.050 0.000 0.982 352 G CA 0.041 45.188 45.100 0.079 0.000 0.662 352 G HN 0.797 nan 8.290 nan 0.000 0.527 353 G N -0.921 107.940 108.800 0.102 0.000 2.441 353 G HA2 0.717 4.678 3.960 0.001 0.000 0.334 353 G HA3 0.717 4.678 3.960 0.001 0.000 0.334 353 G C -0.356 174.512 174.900 -0.053 0.000 1.161 353 G CA -0.370 44.588 45.100 -0.238 0.000 0.935 353 G HN 0.562 nan 8.290 nan 0.000 0.488 354 M N 1.541 120.960 119.600 -0.302 0.000 2.259 354 M HA 0.521 5.002 4.480 0.001 0.000 0.304 354 M C -1.046 175.162 176.300 -0.153 0.000 1.019 354 M CA -0.490 54.792 55.300 -0.030 0.000 0.922 354 M CB 1.563 34.185 32.600 0.038 0.000 1.600 354 M HN 0.369 nan 8.290 nan 0.000 0.433 355 S N 5.272 121.011 115.700 0.064 0.000 2.578 355 S HA 0.766 5.237 4.470 0.001 0.000 0.301 355 S C -0.440 174.073 174.600 -0.146 0.000 1.091 355 S CA -0.670 57.454 58.200 -0.127 0.000 1.032 355 S CB 1.767 64.899 63.200 -0.114 0.000 1.064 355 S HN 0.715 nan 8.310 nan 0.000 0.508 356 I N 2.046 122.363 120.570 -0.423 0.000 2.410 356 I HA 0.349 4.520 4.170 0.001 0.000 0.286 356 I C -1.523 174.224 176.117 -0.618 0.000 1.009 356 I CA -0.471 60.634 61.300 -0.326 0.000 1.111 356 I CB 1.258 39.163 38.000 -0.159 0.000 1.262 356 I HN 0.596 nan 8.210 nan 0.000 0.443 357 W N 4.947 125.955 121.300 -0.487 0.000 2.429 357 W HA 0.349 5.010 4.660 0.001 0.000 0.314 357 W C 0.072 176.260 176.519 -0.552 0.000 1.062 357 W CA -0.550 56.400 57.345 -0.659 0.000 1.211 357 W CB 0.807 29.490 29.460 -1.296 0.000 1.305 357 W HN 0.308 nan 8.180 nan 0.000 0.476 358 D N 2.656 122.999 120.400 -0.096 0.000 2.380 358 D HA 0.104 4.745 4.640 0.001 0.000 0.230 358 D C 1.097 177.428 176.300 0.051 0.000 1.154 358 D CA 0.041 54.021 54.000 -0.034 0.000 0.859 358 D CB 1.862 42.643 40.800 -0.032 0.000 1.045 358 D HN 0.207 nan 8.370 nan 0.000 0.495 359 V N 5.804 125.781 119.914 0.104 0.000 2.324 359 V HA -0.327 3.794 4.120 0.001 0.000 0.250 359 V C 2.605 178.762 176.094 0.105 0.000 1.060 359 V CA 2.286 64.687 62.300 0.168 0.000 1.042 359 V CB -0.665 31.273 31.823 0.193 0.000 0.650 359 V HN 0.638 nan 8.190 nan 0.000 0.450 360 R N 0.667 121.208 120.500 0.070 0.000 2.073 360 R HA -0.132 4.209 4.340 0.001 0.000 0.234 360 R C 2.323 178.648 176.300 0.042 0.000 1.134 360 R CA 1.958 58.087 56.100 0.048 0.000 0.952 360 R CB -1.077 29.243 30.300 0.032 0.000 0.850 360 R HN 0.413 nan 8.270 nan 0.000 0.433 361 S N 1.679 117.401 115.700 0.037 0.000 2.365 361 S HA -0.109 4.362 4.470 0.001 0.000 0.225 361 S C 2.031 176.661 174.600 0.049 0.000 1.039 361 S CA 1.662 59.882 58.200 0.032 0.000 1.033 361 S CB -0.376 62.837 63.200 0.021 0.000 0.887 361 S HN 0.263 nan 8.310 nan 0.000 0.447 362 L N 1.108 122.378 121.223 0.079 0.000 2.127 362 L HA -0.132 4.208 4.340 0.001 0.000 0.211 362 L C 2.315 179.218 176.870 0.054 0.000 1.089 362 L CA 1.249 56.144 54.840 0.092 0.000 0.757 362 L CB -0.569 41.575 42.059 0.143 0.000 0.899 362 L HN 0.363 nan 8.230 nan 0.000 0.434 363 E N -0.801 119.428 120.200 0.049 0.000 2.478 363 E HA -0.089 4.261 4.350 0.001 0.000 0.198 363 E C 1.957 178.568 176.600 0.018 0.000 1.046 363 E CA 0.560 56.978 56.400 0.029 0.000 0.870 363 E CB 0.203 29.923 29.700 0.032 0.000 0.818 363 E HN 0.397 nan 8.360 nan 0.000 0.527 364 S N 0.350 116.062 115.700 0.020 0.000 2.444 364 S HA 0.067 4.537 4.470 0.001 0.000 0.223 364 S C 2.075 176.680 174.600 0.009 0.000 1.054 364 S CA 0.397 58.604 58.200 0.012 0.000 0.947 364 S CB 0.085 63.292 63.200 0.012 0.000 0.850 364 S HN 0.323 nan 8.310 nan 0.000 0.527 365 A N 0.667 123.496 122.820 0.015 0.000 2.084 365 A HA 0.009 4.329 4.320 0.001 0.000 0.221 365 A C 0.314 177.898 177.584 0.001 0.000 1.161 365 A CA 1.249 53.293 52.037 0.011 0.000 0.653 365 A CB -0.376 18.639 19.000 0.024 0.000 0.802 365 A HN 0.365 nan 8.150 nan 0.000 0.457 366 L N -0.533 120.689 121.223 -0.001 0.000 2.377 366 L HA 0.352 4.692 4.340 0.001 0.000 0.270 366 L C 0.734 177.595 176.870 -0.014 0.000 0.991 366 L CA -0.349 54.482 54.840 -0.016 0.000 0.851 366 L CB 1.954 43.996 42.059 -0.029 0.000 1.218 366 L HN 0.284 nan 8.230 nan 0.000 0.420 367 K N 0.022 120.414 120.400 -0.014 0.000 2.228 367 K HA -0.026 4.294 4.320 0.001 0.000 0.202 367 K C 0.512 177.102 176.600 -0.017 0.000 1.051 367 K CA 1.125 57.405 56.287 -0.012 0.000 0.960 367 K CB -0.321 32.173 32.500 -0.009 0.000 0.743 367 K HN 0.545 nan 8.250 nan 0.000 0.458 368 D N 0.218 120.603 120.400 -0.025 0.000 2.519 368 D HA 0.098 4.739 4.640 0.001 0.000 0.238 368 D C -0.222 176.052 176.300 -0.042 0.000 1.192 368 D CA -0.475 53.507 54.000 -0.030 0.000 0.835 368 D CB -0.056 40.724 40.800 -0.033 0.000 0.975 368 D HN 0.079 nan 8.370 nan 0.000 0.490 369 L N 1.023 122.224 121.223 -0.037 0.000 2.439 369 L HA 0.448 4.788 4.340 0.001 0.000 0.259 369 L C -0.177 176.674 176.870 -0.032 0.000 1.129 369 L CA -0.379 54.433 54.840 -0.046 0.000 0.803 369 L CB 0.974 43.014 42.059 -0.033 0.000 1.161 369 L HN 0.195 nan 8.230 nan 0.000 0.462 370 K N 3.112 123.491 120.400 -0.034 0.000 2.581 370 K HA 0.338 4.659 4.320 0.001 0.000 0.249 370 K C -0.448 176.147 176.600 -0.007 0.000 0.966 370 K CA -0.533 55.745 56.287 -0.016 0.000 0.811 370 K CB 1.447 33.936 32.500 -0.018 0.000 1.223 370 K HN 0.605 nan 8.250 nan 0.000 0.438 371 I N 1.563 122.140 120.570 0.011 0.000 2.681 371 I HA -0.022 4.149 4.170 0.001 0.000 0.247 371 I C 0.652 176.795 176.117 0.043 0.000 1.091 371 I CA 0.175 61.489 61.300 0.024 0.000 1.442 371 I CB 0.676 38.698 38.000 0.036 0.000 1.219 371 I HN 0.438 nan 8.210 nan 0.000 0.451 372 V N 0.000 119.943 119.914 0.049 0.000 2.409 372 V HA 0.000 4.121 4.120 0.001 0.000 0.244 372 V CA 0.000 62.341 62.300 0.069 0.000 1.235 372 V CB 0.000 31.863 31.823 0.066 0.000 1.184 372 V HN 0.000 nan 8.190 nan 0.000 0.556