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 2i87_1_A DATA FIRST_RESID 3 DATA SEQUENCE KENICIVFGG KSAEHEVSIL TAQNVLNAID KDKYHVDIIY ITNDGDWRKQ DATA SEQUENCE NNITAEIKST DELHLENGEA LEISQLLKES SSGQPYDAVF PLLHGPNGED DATA SEQUENCE GTIQGLFEVL DVPYVGNGVL SAASSMDKLV MKQLFEHRGL PQLPYISFLR DATA SEQUENCE SEYEKYEHNI LKLVNDKLNY PVFVKPANLG SSVGISKCNN EAELKEGIKE DATA SEQUENCE AFQFDRKLVI EQGVNAREIE VAVLGNDYPE ATWPGEVVKD VAFXXXXXXX DATA SEQUENCE XXXXVQLQIP ADLDEDVQLT LRNMALEAFK ATDCSGLVRA DFFVTEDNQI DATA SEQUENCE YINETNAMPG FTAFSMYPKL WENMGLSYPE LITKLIELAK ERHQDKQKNK DATA SEQUENCE YKIDRS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.560 176.600 -0.067 0.000 0.988 3 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 3 K CB 0.000 32.503 32.500 0.006 0.000 1.064 4 E N 1.290 121.418 120.200 -0.120 0.000 2.314 4 E HA 0.241 4.360 4.350 -0.386 0.000 0.262 4 E C -0.572 176.142 176.600 0.190 0.000 1.093 4 E CA -0.709 55.703 56.400 0.020 0.000 0.908 4 E CB 0.816 30.536 29.700 0.034 0.000 1.091 4 E HN 0.278 nan 8.360 nan 0.000 0.425 5 N N 1.884 120.712 118.700 0.213 0.000 2.407 5 N HA 0.316 4.824 4.740 -0.386 0.000 0.277 5 N C -1.020 174.723 175.510 0.389 0.000 0.995 5 N CA -0.352 52.865 53.050 0.279 0.000 0.903 5 N CB 1.214 39.769 38.487 0.114 0.000 1.218 5 N HN 0.266 nan 8.380 nan 0.000 0.487 6 I N 1.214 122.004 120.570 0.366 0.000 2.608 6 I HA 0.342 4.281 4.170 -0.386 0.000 0.295 6 I C -0.005 176.093 176.117 -0.032 0.000 1.049 6 I CA -0.743 60.639 61.300 0.137 0.000 1.063 6 I CB 1.678 39.692 38.000 0.024 0.000 1.248 6 I HN 0.421 nan 8.210 nan 0.000 0.424 7 C N 7.088 126.154 119.300 -0.390 0.000 2.408 7 C HA 0.664 4.892 4.460 -0.386 0.000 0.321 7 C C -0.201 174.653 174.990 -0.226 0.000 1.245 7 C CA -0.418 58.303 59.018 -0.493 0.000 1.523 7 C CB 0.212 27.261 27.740 -1.152 0.000 2.178 7 C HN 0.630 nan 8.230 nan 0.000 0.488 8 I N 6.123 126.615 120.570 -0.130 0.000 2.336 8 I HA 0.439 4.378 4.170 -0.386 0.000 0.292 8 I C -0.382 175.763 176.117 0.048 0.000 0.991 8 I CA -0.385 60.874 61.300 -0.068 0.000 1.227 8 I CB 1.638 39.528 38.000 -0.184 0.000 1.366 8 I HN 0.303 nan 8.210 nan 0.000 0.466 9 V N 7.431 127.399 119.914 0.089 0.000 2.417 9 V HA 0.524 4.413 4.120 -0.386 0.000 0.291 9 V C -0.430 175.765 176.094 0.168 0.000 1.024 9 V CA -0.487 61.863 62.300 0.083 0.000 0.861 9 V CB 1.128 32.944 31.823 -0.013 0.000 0.985 9 V HN 0.606 nan 8.190 nan 0.000 0.436 10 F N 2.256 122.102 119.950 -0.173 0.000 2.685 10 F HA 1.013 5.309 4.527 -0.385 0.000 0.315 10 F C 0.397 176.057 175.800 -0.232 0.000 1.126 10 F CA -0.398 57.513 58.000 -0.149 0.000 0.950 10 F CB 1.189 40.138 39.000 -0.085 0.000 1.360 10 F HN 1.026 nan 8.300 nan 0.000 0.469 11 G N 0.345 108.907 108.800 -0.397 0.000 2.754 11 G HA2 0.481 4.210 3.960 -0.386 0.000 0.241 11 G HA3 0.481 4.210 3.960 -0.386 0.000 0.241 11 G C 0.532 175.196 174.900 -0.394 0.000 1.281 11 G CA 0.753 45.362 45.100 -0.817 0.000 0.971 11 G HN 3.174 nan 8.290 nan 0.000 0.569 12 G N -1.260 107.347 108.800 -0.322 0.000 2.541 12 G HA2 0.316 4.045 3.960 -0.386 0.000 0.686 12 G HA3 0.316 4.045 3.960 -0.386 0.000 0.686 12 G C -0.048 174.862 174.900 0.018 0.000 1.286 12 G CA 0.493 45.517 45.100 -0.127 0.000 0.894 12 G HN 1.272 nan 8.290 nan 0.000 0.575 13 K N 0.067 120.455 120.400 -0.020 0.000 2.914 13 K HA 0.396 4.485 4.320 -0.386 0.000 0.246 13 K C 0.742 177.316 176.600 -0.042 0.000 0.949 13 K CA 0.892 57.157 56.287 -0.035 0.000 1.136 13 K CB -0.190 32.298 32.500 -0.020 0.000 0.976 13 K HN 0.492 nan 8.250 nan 0.000 0.473 14 S N -1.773 113.911 115.700 -0.026 0.000 2.720 14 S HA 0.580 4.819 4.470 -0.386 0.000 0.287 14 S C -0.381 174.193 174.600 -0.044 0.000 1.168 14 S CA -0.558 57.630 58.200 -0.020 0.000 0.832 14 S CB 1.504 64.724 63.200 0.033 0.000 1.166 14 S HN 0.139 nan 8.310 nan 0.000 0.493 15 A N 0.483 123.294 122.820 -0.015 0.000 2.307 15 A HA 0.286 4.374 4.320 -0.386 0.000 0.218 15 A C 1.114 178.738 177.584 0.067 0.000 1.228 15 A CA 0.203 52.249 52.037 0.016 0.000 0.857 15 A CB -0.523 18.475 19.000 -0.003 0.000 0.897 15 A HN 0.831 nan 8.150 nan 0.000 0.495 16 E N -0.580 119.664 120.200 0.073 0.000 2.273 16 E HA -0.268 3.851 4.350 -0.386 0.000 0.198 16 E C 1.293 177.966 176.600 0.122 0.000 1.002 16 E CA 1.109 57.551 56.400 0.069 0.000 0.828 16 E CB -0.286 29.435 29.700 0.037 0.000 0.747 16 E HN 0.755 nan 8.360 nan 0.000 0.491 17 H N 1.310 120.389 119.070 0.015 0.000 2.292 17 H HA -0.179 4.145 4.556 -0.385 0.000 0.292 17 H C 2.063 177.447 175.328 0.093 0.000 1.100 17 H CA 1.919 58.000 56.048 0.054 0.000 1.238 17 H CB 0.061 29.857 29.762 0.057 0.000 1.355 17 H HN 0.203 nan 8.280 nan 0.000 0.484 18 E N -0.304 120.007 120.200 0.185 0.000 2.047 18 E HA -0.100 4.019 4.350 -0.386 0.000 0.191 18 E C 2.637 179.290 176.600 0.087 0.000 0.987 18 E CA 1.002 57.476 56.400 0.124 0.000 0.799 18 E CB -0.715 29.044 29.700 0.098 0.000 0.752 18 E HN 0.308 nan 8.360 nan 0.000 0.449 19 V N 1.733 121.691 119.914 0.073 0.000 2.295 19 V HA -0.242 3.646 4.120 -0.386 0.000 0.246 19 V C 2.681 178.806 176.094 0.052 0.000 1.049 19 V CA 2.018 64.350 62.300 0.052 0.000 1.024 19 V CB -0.613 31.232 31.823 0.037 0.000 0.648 19 V HN 0.282 nan 8.190 nan 0.000 0.447 20 S N -0.513 115.223 115.700 0.061 0.000 2.368 20 S HA -0.168 4.071 4.470 -0.386 0.000 0.225 20 S C 1.900 176.586 174.600 0.145 0.000 1.030 20 S CA 1.801 60.048 58.200 0.078 0.000 0.999 20 S CB -0.369 62.862 63.200 0.052 0.000 0.844 20 S HN 0.509 nan 8.310 nan 0.000 0.459 21 I N 0.932 121.602 120.570 0.167 0.000 2.179 21 I HA -0.143 3.796 4.170 -0.386 0.000 0.242 21 I C 2.356 178.486 176.117 0.021 0.000 1.088 21 I CA 1.032 62.444 61.300 0.188 0.000 1.357 21 I CB -0.390 37.712 38.000 0.169 0.000 1.051 21 I HN 0.329 nan 8.210 nan 0.000 0.409 22 L N 0.287 121.523 121.223 0.021 0.000 2.079 22 L HA -0.212 3.897 4.340 -0.386 0.000 0.210 22 L C 2.381 179.224 176.870 -0.046 0.000 1.081 22 L CA 2.081 56.912 54.840 -0.015 0.000 0.752 22 L CB -0.755 41.309 42.059 0.009 0.000 0.896 22 L HN 0.169 nan 8.230 nan 0.000 0.433 23 T N -0.398 114.141 114.554 -0.026 0.000 2.812 23 T HA -0.044 4.075 4.350 -0.386 0.000 0.264 23 T C 1.935 176.572 174.700 -0.104 0.000 1.042 23 T CA 1.093 63.181 62.100 -0.019 0.000 1.140 23 T CB -0.444 68.447 68.868 0.038 0.000 0.870 23 T HN 0.525 nan 8.240 nan 0.000 0.445 24 A N 1.417 124.117 122.820 -0.200 0.000 1.883 24 A HA -0.234 3.855 4.320 -0.386 0.000 0.217 24 A C 2.272 179.641 177.584 -0.359 0.000 1.186 24 A CA 2.037 53.813 52.037 -0.434 0.000 0.624 24 A CB -0.854 17.556 19.000 -0.983 0.000 0.822 24 A HN 0.544 nan 8.150 nan 0.000 0.444 25 Q N -0.215 119.428 119.800 -0.262 0.000 2.045 25 Q HA -0.238 3.871 4.340 -0.386 0.000 0.206 25 Q C 2.062 177.975 176.000 -0.145 0.000 0.991 25 Q CA 2.050 57.741 55.803 -0.186 0.000 0.851 25 Q CB -0.280 28.385 28.738 -0.121 0.000 0.911 25 Q HN 0.838 nan 8.270 nan 0.000 0.418 26 N N -0.821 117.813 118.700 -0.111 0.000 2.058 26 N HA -0.169 4.340 4.740 -0.386 0.000 0.191 26 N C 1.909 177.404 175.510 -0.025 0.000 1.037 26 N CA 1.463 54.485 53.050 -0.046 0.000 0.848 26 N CB -0.019 38.443 38.487 -0.041 0.000 1.021 26 N HN 0.069 nan 8.380 nan 0.000 0.422 27 V N 2.075 121.926 119.914 -0.107 0.000 2.287 27 V HA -0.225 3.663 4.120 -0.386 0.000 0.248 27 V C 2.330 178.253 176.094 -0.284 0.000 1.053 27 V CA 1.471 63.611 62.300 -0.267 0.000 1.027 27 V CB -0.546 31.046 31.823 -0.386 0.000 0.646 27 V HN 0.290 nan 8.190 nan 0.000 0.447 28 L N 0.180 121.250 121.223 -0.254 0.000 2.046 28 L HA -0.173 3.935 4.340 -0.386 0.000 0.208 28 L C 2.339 179.113 176.870 -0.161 0.000 1.077 28 L CA 1.535 56.243 54.840 -0.221 0.000 0.747 28 L CB -0.668 41.257 42.059 -0.224 0.000 0.896 28 L HN 0.380 nan 8.230 nan 0.000 0.432 29 N N 0.011 118.632 118.700 -0.132 0.000 2.459 29 N HA -0.076 4.433 4.740 -0.386 0.000 0.181 29 N C 1.564 177.026 175.510 -0.080 0.000 1.046 29 N CA 1.142 54.139 53.050 -0.089 0.000 0.904 29 N CB -0.094 38.352 38.487 -0.069 0.000 0.964 29 N HN 0.285 nan 8.380 nan 0.000 0.444 30 A N -0.011 122.734 122.820 -0.125 0.000 2.218 30 A HA 0.204 4.293 4.320 -0.386 0.000 0.209 30 A C 0.831 178.319 177.584 -0.161 0.000 1.168 30 A CA -0.033 51.908 52.037 -0.160 0.000 0.804 30 A CB 0.031 18.802 19.000 -0.381 0.000 0.834 30 A HN 0.116 nan 8.150 nan 0.000 0.482 31 I N 0.865 121.347 120.570 -0.147 0.000 2.336 31 I HA 0.137 4.076 4.170 -0.386 0.000 0.292 31 I C -0.678 175.442 176.117 0.005 0.000 0.991 31 I CA -0.718 60.514 61.300 -0.114 0.000 1.227 31 I CB 1.406 39.290 38.000 -0.193 0.000 1.366 31 I HN 0.027 nan 8.210 nan 0.000 0.466 32 D N 7.551 128.016 120.400 0.108 0.000 2.338 32 D HA 0.030 4.438 4.640 -0.386 0.000 0.255 32 D C 0.733 177.117 176.300 0.140 0.000 1.237 32 D CA -0.029 54.036 54.000 0.108 0.000 0.883 32 D CB 0.958 41.823 40.800 0.110 0.000 1.087 32 D HN 0.307 nan 8.370 nan 0.000 0.485 33 K N 2.796 123.236 120.400 0.067 0.000 2.525 33 K HA -0.027 4.061 4.320 -0.386 0.000 0.192 33 K C 0.347 176.967 176.600 0.033 0.000 1.029 33 K CA 0.241 56.560 56.287 0.054 0.000 1.029 33 K CB 0.482 32.983 32.500 0.001 0.000 0.814 33 K HN 0.444 nan 8.250 nan 0.000 0.503 34 D N 0.768 121.179 120.400 0.018 0.000 2.333 34 D HA 0.008 4.417 4.640 -0.386 0.000 0.208 34 D C 1.355 177.628 176.300 -0.044 0.000 0.984 34 D CA 0.584 54.580 54.000 -0.007 0.000 0.873 34 D CB 0.399 41.193 40.800 -0.010 0.000 0.935 34 D HN 0.189 nan 8.370 nan 0.000 0.521 35 K N -0.722 119.636 120.400 -0.070 0.000 2.334 35 K HA 0.078 4.167 4.320 -0.386 0.000 0.195 35 K C -0.182 176.108 176.600 -0.516 0.000 1.045 35 K CA 0.320 56.435 56.287 -0.287 0.000 1.004 35 K CB 0.942 33.222 32.500 -0.365 0.000 0.837 35 K HN 0.095 nan 8.250 nan 0.000 0.510 36 Y N -0.465 119.853 120.300 0.029 0.000 2.457 36 Y HA 0.225 4.544 4.550 -0.385 0.000 0.343 36 Y C -0.759 175.187 175.900 0.076 0.000 0.994 36 Y CA -1.199 56.934 58.100 0.054 0.000 1.031 36 Y CB 1.648 40.125 38.460 0.029 0.000 1.246 36 Y HN -0.043 nan 8.280 nan 0.000 0.449 37 H N 2.284 121.462 119.070 0.179 0.000 2.519 37 H HA 0.741 5.066 4.556 -0.386 0.000 0.316 37 H C -1.581 173.839 175.328 0.153 0.000 1.065 37 H CA -0.556 55.564 56.048 0.121 0.000 1.264 37 H CB 0.832 30.643 29.762 0.082 0.000 1.413 37 H HN 0.434 nan 8.280 nan 0.000 0.465 38 V N 5.850 125.791 119.914 0.045 0.000 2.531 38 V HA 0.233 4.121 4.120 -0.386 0.000 0.301 38 V C -0.549 175.578 176.094 0.056 0.000 1.034 38 V CA -0.902 61.444 62.300 0.077 0.000 0.865 38 V CB 1.625 33.433 31.823 -0.025 0.000 0.995 38 V HN 0.849 nan 8.190 nan 0.000 0.424 39 D N 3.880 124.372 120.400 0.153 0.000 2.272 39 D HA 0.726 5.135 4.640 -0.386 0.000 0.247 39 D C -0.290 176.034 176.300 0.040 0.000 0.990 39 D CA -0.136 53.945 54.000 0.136 0.000 0.931 39 D CB 2.697 43.684 40.800 0.311 0.000 1.195 39 D HN 0.632 nan 8.370 nan 0.000 0.477 40 I N -2.571 118.036 120.570 0.061 0.000 2.828 40 I HA 0.622 4.561 4.170 -0.386 0.000 0.302 40 I C -1.123 175.108 176.117 0.190 0.000 1.101 40 I CA -0.953 60.406 61.300 0.098 0.000 1.031 40 I CB 2.315 40.349 38.000 0.057 0.000 1.231 40 I HN 0.146 nan 8.210 nan 0.000 0.427 41 I N 4.314 125.024 120.570 0.232 0.000 2.478 41 I HA 0.315 4.254 4.170 -0.386 0.000 0.287 41 I C -1.555 174.545 176.117 -0.028 0.000 1.042 41 I CA -0.656 60.716 61.300 0.120 0.000 1.067 41 I CB 2.067 40.093 38.000 0.043 0.000 1.233 41 I HN 0.578 nan 8.210 nan 0.000 0.431 42 Y N 7.637 127.728 120.300 -0.349 0.000 2.330 42 Y HA 0.608 4.926 4.550 -0.387 0.000 0.336 42 Y C -0.664 174.910 175.900 -0.543 0.000 1.036 42 Y CA -0.757 56.867 58.100 -0.793 0.000 1.125 42 Y CB 1.126 39.173 38.460 -0.688 0.000 1.194 42 Y HN 0.351 nan 8.280 nan 0.000 0.469 43 I N 6.711 126.601 120.570 -1.134 0.000 2.339 43 I HA 0.220 4.158 4.170 -0.386 0.000 0.290 43 I C 0.326 175.889 176.117 -0.922 0.000 0.994 43 I CA -0.683 60.095 61.300 -0.870 0.000 1.191 43 I CB 1.451 38.970 38.000 -0.802 0.000 1.343 43 I HN 0.715 nan 8.210 nan 0.000 0.458 44 T N 1.313 115.552 114.554 -0.526 0.000 2.754 44 T HA 0.157 4.275 4.350 -0.386 0.000 0.286 44 T C 0.999 175.627 174.700 -0.119 0.000 0.997 44 T CA -0.519 61.417 62.100 -0.275 0.000 0.982 44 T CB 0.706 69.555 68.868 -0.032 0.000 1.027 44 T HN 0.518 nan 8.240 nan 0.000 0.529 45 N N 0.618 119.251 118.700 -0.112 0.000 2.166 45 N HA -0.057 4.452 4.740 -0.386 0.000 0.186 45 N C 1.152 176.615 175.510 -0.078 0.000 1.019 45 N CA 1.022 53.969 53.050 -0.172 0.000 0.856 45 N CB -0.383 37.950 38.487 -0.257 0.000 0.993 45 N HN 0.612 nan 8.380 nan 0.000 0.426 46 D N -0.445 119.929 120.400 -0.042 0.000 2.378 46 D HA 0.091 4.500 4.640 -0.386 0.000 0.227 46 D C 0.974 177.282 176.300 0.012 0.000 1.012 46 D CA 0.713 54.706 54.000 -0.012 0.000 0.905 46 D CB -0.156 40.645 40.800 0.002 0.000 0.895 46 D HN 0.409 nan 8.370 nan 0.000 0.532 47 G N 1.340 110.148 108.800 0.014 0.000 2.132 47 G HA2 -0.201 3.528 3.960 -0.386 0.000 0.228 47 G HA3 -0.201 3.528 3.960 -0.386 0.000 0.228 47 G C -0.351 174.665 174.900 0.192 0.000 1.000 47 G CA -0.371 44.774 45.100 0.075 0.000 0.693 47 G HN 0.170 nan 8.290 nan 0.000 0.515 48 D N -0.461 120.017 120.400 0.131 0.000 2.255 48 D HA 0.452 4.861 4.640 -0.386 0.000 0.249 48 D C 0.018 176.481 176.300 0.273 0.000 1.078 48 D CA 0.182 54.298 54.000 0.194 0.000 0.896 48 D CB 0.695 41.561 40.800 0.109 0.000 1.194 48 D HN 0.175 nan 8.370 nan 0.000 0.429 49 W N 2.067 123.349 121.300 -0.030 0.000 2.433 49 W HA 0.347 4.777 4.660 -0.384 0.000 0.315 49 W C 0.414 176.950 176.519 0.028 0.000 1.087 49 W CA -0.622 56.710 57.345 -0.022 0.000 1.205 49 W CB 0.860 30.321 29.460 0.000 0.000 1.288 49 W HN -0.105 nan 8.180 nan 0.000 0.504 50 R N 2.810 123.431 120.500 0.202 0.000 2.502 50 R HA 0.344 4.453 4.340 -0.386 0.000 0.300 50 R C -0.782 175.632 176.300 0.189 0.000 0.984 50 R CA -1.202 55.017 56.100 0.198 0.000 0.882 50 R CB 2.230 32.655 30.300 0.208 0.000 1.180 50 R HN 0.479 nan 8.270 nan 0.000 0.444 51 K N 1.744 122.255 120.400 0.185 0.000 2.182 51 K HA 0.265 4.354 4.320 -0.386 0.000 0.262 51 K C -0.902 175.783 176.600 0.142 0.000 0.957 51 K CA -0.425 55.967 56.287 0.175 0.000 0.842 51 K CB 1.729 34.342 32.500 0.188 0.000 1.099 51 K HN 0.516 nan 8.250 nan 0.000 0.438 52 Q N 3.665 123.528 119.800 0.105 0.000 2.325 52 Q HA 0.270 4.379 4.340 -0.386 0.000 0.270 52 Q C -1.217 174.798 176.000 0.026 0.000 1.020 52 Q CA -0.904 54.907 55.803 0.015 0.000 0.785 52 Q CB 1.127 29.799 28.738 -0.110 0.000 1.259 52 Q HN 0.576 nan 8.270 nan 0.000 0.452 53 N N 3.223 121.943 118.700 0.033 0.000 2.529 53 N HA 0.097 4.606 4.740 -0.386 0.000 0.278 53 N C -0.507 174.997 175.510 -0.010 0.000 1.146 53 N CA 0.034 53.122 53.050 0.063 0.000 0.980 53 N CB 0.664 39.210 38.487 0.097 0.000 1.124 53 N HN 0.796 nan 8.380 nan 0.000 0.458 54 N N 0.979 119.655 118.700 -0.040 0.000 2.681 54 N HA -0.159 4.350 4.740 -0.386 0.000 0.259 54 N C -1.077 174.321 175.510 -0.188 0.000 1.066 54 N CA 0.147 53.049 53.050 -0.246 0.000 0.717 54 N CB -0.984 37.391 38.487 -0.187 0.000 0.885 54 N HN 0.438 nan 8.380 nan 0.000 0.547 55 I N 1.394 121.870 120.570 -0.158 0.000 2.505 55 I HA 0.027 3.965 4.170 -0.386 0.000 0.287 55 I C 1.889 177.930 176.117 -0.126 0.000 1.104 55 I CA 0.764 61.984 61.300 -0.132 0.000 1.387 55 I CB -0.175 37.747 38.000 -0.129 0.000 1.404 55 I HN 0.521 nan 8.210 nan 0.000 0.528 56 T N 1.831 116.324 114.554 -0.101 0.000 2.985 56 T HA 0.481 4.600 4.350 -0.386 0.000 0.254 56 T C 0.566 175.233 174.700 -0.055 0.000 1.021 56 T CA -0.045 62.007 62.100 -0.080 0.000 0.957 56 T CB 0.619 69.443 68.868 -0.073 0.000 1.047 56 T HN 0.563 nan 8.240 nan 0.000 0.511 57 A N 0.721 123.508 122.820 -0.055 0.000 2.387 57 A HA 0.692 4.780 4.320 -0.386 0.000 0.303 57 A C -0.422 177.133 177.584 -0.048 0.000 1.145 57 A CA -0.854 51.158 52.037 -0.042 0.000 0.801 57 A CB 1.128 20.109 19.000 -0.032 0.000 1.342 57 A HN 0.323 nan 8.150 nan 0.000 0.440 58 E N 0.475 120.652 120.200 -0.039 0.000 2.414 58 E HA 0.102 4.220 4.350 -0.386 0.000 0.263 58 E C -0.630 175.942 176.600 -0.047 0.000 1.000 58 E CA -0.084 56.291 56.400 -0.042 0.000 0.914 58 E CB 0.265 29.948 29.700 -0.029 0.000 0.948 58 E HN 0.387 nan 8.360 nan 0.000 0.444 59 I N 6.001 126.534 120.570 -0.061 0.000 2.260 59 I HA 0.012 3.950 4.170 -0.386 0.000 0.297 59 I C 1.059 177.149 176.117 -0.045 0.000 1.143 59 I CA 0.349 61.613 61.300 -0.061 0.000 1.271 59 I CB 0.225 38.170 38.000 -0.090 0.000 1.461 59 I HN 0.529 nan 8.210 nan 0.000 0.530 60 K N 2.825 123.207 120.400 -0.029 0.000 2.217 60 K HA -0.040 4.049 4.320 -0.386 0.000 0.202 60 K C 0.803 177.395 176.600 -0.015 0.000 1.051 60 K CA 0.648 56.924 56.287 -0.019 0.000 0.952 60 K CB 0.200 32.693 32.500 -0.011 0.000 0.736 60 K HN 0.674 nan 8.250 nan 0.000 0.453 61 S N -2.069 113.622 115.700 -0.015 0.000 2.579 61 S HA 0.195 4.433 4.470 -0.386 0.000 0.272 61 S C 0.602 175.193 174.600 -0.015 0.000 1.141 61 S CA -0.879 57.314 58.200 -0.011 0.000 0.843 61 S CB 1.714 64.913 63.200 -0.002 0.000 1.122 61 S HN -0.070 nan 8.310 nan 0.000 0.468 62 T N 1.563 116.110 114.554 -0.011 0.000 2.833 62 T HA -0.052 4.067 4.350 -0.386 0.000 0.269 62 T C 0.750 175.447 174.700 -0.005 0.000 1.054 62 T CA 2.132 64.225 62.100 -0.013 0.000 1.135 62 T CB -0.853 68.014 68.868 -0.002 0.000 0.869 62 T HN 0.761 nan 8.240 nan 0.000 0.466 63 D N 1.267 121.669 120.400 0.002 0.000 2.271 63 D HA -0.102 4.306 4.640 -0.386 0.000 0.207 63 D C 1.885 178.200 176.300 0.025 0.000 0.983 63 D CA 0.889 54.894 54.000 0.009 0.000 0.878 63 D CB -0.185 40.619 40.800 0.008 0.000 0.920 63 D HN 0.543 nan 8.370 nan 0.000 0.479 64 E N -0.403 119.811 120.200 0.022 0.000 2.427 64 E HA 0.031 4.150 4.350 -0.386 0.000 0.196 64 E C 0.227 176.865 176.600 0.065 0.000 1.028 64 E CA 0.053 56.478 56.400 0.042 0.000 0.864 64 E CB 0.197 29.903 29.700 0.009 0.000 0.813 64 E HN 0.330 nan 8.360 nan 0.000 0.514 65 L N 0.805 122.049 121.223 0.037 0.000 2.371 65 L HA 0.170 4.278 4.340 -0.386 0.000 0.272 65 L C 1.199 178.149 176.870 0.133 0.000 1.124 65 L CA -0.198 54.664 54.840 0.037 0.000 0.816 65 L CB 0.627 42.690 42.059 0.006 0.000 1.129 65 L HN 0.134 nan 8.230 nan 0.000 0.448 66 H N 2.928 121.976 119.070 -0.036 0.000 2.436 66 H HA 0.036 4.360 4.556 -0.385 0.000 0.294 66 H C 1.044 176.305 175.328 -0.111 0.000 1.048 66 H CA 0.143 56.166 56.048 -0.042 0.000 1.353 66 H CB 0.385 30.147 29.762 -0.000 0.000 1.414 66 H HN 0.500 nan 8.280 nan 0.000 0.536 67 L N -0.454 120.703 121.223 -0.111 0.000 5.712 67 L HA -0.417 3.691 4.340 -0.386 0.000 0.053 67 L C 1.594 178.412 176.870 -0.086 0.000 2.787 67 L CA 1.684 56.160 54.840 -0.606 0.000 1.527 67 L CB -0.896 40.715 42.059 -0.747 0.000 2.908 67 L HN 0.230 nan 8.230 nan 0.000 0.994 68 E N 0.743 120.981 120.200 0.063 0.000 2.401 68 E HA -0.071 4.048 4.350 -0.386 0.000 0.199 68 E C 1.083 177.761 176.600 0.129 0.000 1.023 68 E CA 1.215 57.740 56.400 0.208 0.000 0.859 68 E CB -0.305 29.499 29.700 0.174 0.000 0.780 68 E HN 0.394 nan 8.360 nan 0.000 0.523 69 N N 0.660 119.412 118.700 0.087 0.000 2.251 69 N HA 0.090 4.598 4.740 -0.386 0.000 0.217 69 N C 0.475 176.055 175.510 0.117 0.000 1.124 69 N CA 0.312 53.397 53.050 0.058 0.000 0.843 69 N CB 0.765 39.234 38.487 -0.029 0.000 1.024 69 N HN 0.116 nan 8.380 nan 0.000 0.501 70 G N 0.586 109.495 108.800 0.181 0.000 2.563 70 G HA2 0.217 3.946 3.960 -0.386 0.000 0.283 70 G HA3 0.217 3.946 3.960 -0.386 0.000 0.283 70 G C -0.196 174.801 174.900 0.161 0.000 1.309 70 G CA -0.467 44.762 45.100 0.214 0.000 1.022 70 G HN 0.169 nan 8.290 nan 0.000 0.501 71 E N -0.237 120.055 120.200 0.152 0.000 2.360 71 E HA 0.429 4.548 4.350 -0.386 0.000 0.269 71 E C 0.250 176.929 176.600 0.131 0.000 1.022 71 E CA -0.325 56.150 56.400 0.126 0.000 0.887 71 E CB 0.917 30.686 29.700 0.114 0.000 0.990 71 E HN 0.515 nan 8.360 nan 0.000 0.426 72 A N 3.592 126.477 122.820 0.109 0.000 2.522 72 A HA 0.169 4.258 4.320 -0.386 0.000 0.256 72 A C -0.597 177.052 177.584 0.109 0.000 1.086 72 A CA -0.185 51.916 52.037 0.107 0.000 0.763 72 A CB -0.098 18.948 19.000 0.077 0.000 1.024 72 A HN 0.443 nan 8.150 nan 0.000 0.502 73 L N 2.866 124.172 121.223 0.138 0.000 2.333 73 L HA 0.439 4.547 4.340 -0.386 0.000 0.280 73 L C -0.181 176.718 176.870 0.047 0.000 1.004 73 L CA -0.126 54.791 54.840 0.128 0.000 0.820 73 L CB 1.580 43.779 42.059 0.233 0.000 1.247 73 L HN 0.689 nan 8.230 nan 0.000 0.416 74 E N 3.668 123.865 120.200 -0.004 0.000 2.349 74 E HA 0.275 4.394 4.350 -0.386 0.000 0.262 74 E C -0.403 176.101 176.600 -0.160 0.000 1.088 74 E CA -0.620 55.729 56.400 -0.086 0.000 0.899 74 E CB 1.191 30.857 29.700 -0.057 0.000 1.044 74 E HN 0.297 nan 8.360 nan 0.000 0.420 75 I N 2.125 122.523 120.570 -0.286 0.000 2.452 75 I HA 0.046 3.984 4.170 -0.386 0.000 0.287 75 I C 0.794 176.815 176.117 -0.160 0.000 1.079 75 I CA 0.397 61.499 61.300 -0.330 0.000 1.387 75 I CB -0.982 36.763 38.000 -0.426 0.000 1.404 75 I HN 0.439 nan 8.210 nan 0.000 0.522 76 S N 4.496 120.141 115.700 -0.092 0.000 2.636 76 S HA 0.294 4.533 4.470 -0.386 0.000 0.268 76 S C 0.340 174.943 174.600 0.005 0.000 1.159 76 S CA -0.823 57.356 58.200 -0.036 0.000 0.815 76 S CB 1.511 64.699 63.200 -0.021 0.000 1.130 76 S HN 0.528 nan 8.310 nan 0.000 0.471 77 Q N -0.534 119.275 119.800 0.014 0.000 2.268 77 Q HA -0.165 3.944 4.340 -0.386 0.000 0.210 77 Q C 1.653 177.680 176.000 0.045 0.000 0.988 77 Q CA 1.634 57.457 55.803 0.033 0.000 0.883 77 Q CB -0.512 28.240 28.738 0.023 0.000 0.911 77 Q HN 0.612 nan 8.270 nan 0.000 0.430 78 L N 0.450 121.698 121.223 0.041 0.000 2.187 78 L HA -0.193 3.916 4.340 -0.386 0.000 0.213 78 L C 1.767 178.701 176.870 0.106 0.000 1.100 78 L CA 1.405 56.277 54.840 0.053 0.000 0.765 78 L CB -0.395 41.696 42.059 0.052 0.000 0.904 78 L HN 0.275 nan 8.230 nan 0.000 0.437 79 L N -0.103 121.205 121.223 0.142 0.000 2.456 79 L HA -0.176 3.933 4.340 -0.386 0.000 0.224 79 L C 2.292 179.340 176.870 0.297 0.000 1.148 79 L CA 1.513 56.503 54.840 0.250 0.000 0.825 79 L CB -1.296 40.913 42.059 0.250 0.000 0.937 79 L HN 0.553 nan 8.230 nan 0.000 0.450 80 K N 0.333 120.837 120.400 0.174 0.000 2.432 80 K HA -0.061 4.028 4.320 -0.386 0.000 0.196 80 K C 0.743 177.331 176.600 -0.020 0.000 1.038 80 K CA 0.372 56.749 56.287 0.150 0.000 0.986 80 K CB 0.232 32.780 32.500 0.079 0.000 0.782 80 K HN 0.172 nan 8.250 nan 0.000 0.485 81 E N 1.768 121.887 120.200 -0.134 0.000 2.134 81 E HA 0.094 4.213 4.350 -0.386 0.000 0.278 81 E C -1.148 175.060 176.600 -0.653 0.000 0.959 81 E CA -0.528 55.667 56.400 -0.342 0.000 0.783 81 E CB 1.451 31.062 29.700 -0.148 0.000 1.095 81 E HN 0.225 nan 8.360 nan 0.000 0.399 82 S N 2.097 117.205 115.700 -0.987 0.000 2.579 82 S HA -0.040 4.199 4.470 -0.386 0.000 0.275 82 S C 1.353 175.805 174.600 -0.246 0.000 1.345 82 S CA 0.301 58.064 58.200 -0.727 0.000 1.031 82 S CB 0.832 63.715 63.200 -0.528 0.000 0.892 82 S HN 0.656 nan 8.310 nan 0.000 0.529 83 S N 2.249 117.935 115.700 -0.022 0.000 2.500 83 S HA -0.104 4.135 4.470 -0.386 0.000 0.239 83 S C 1.714 176.281 174.600 -0.056 0.000 0.989 83 S CA 1.138 59.366 58.200 0.046 0.000 0.951 83 S CB -0.741 62.573 63.200 0.191 0.000 0.759 83 S HN 0.871 nan 8.310 nan 0.000 0.523 84 S N 0.362 115.870 115.700 -0.320 0.000 2.522 84 S HA 0.387 4.626 4.470 -0.386 0.000 0.227 84 S C 1.685 176.158 174.600 -0.211 0.000 0.986 84 S CA 0.536 58.508 58.200 -0.380 0.000 0.929 84 S CB -0.734 62.045 63.200 -0.701 0.000 0.769 84 S HN 1.520 nan 8.310 nan 0.000 0.529 85 G N 0.140 108.825 108.800 -0.192 0.000 2.157 85 G HA2 -0.183 3.546 3.960 -0.386 0.000 0.239 85 G HA3 -0.183 3.546 3.960 -0.386 0.000 0.239 85 G C -0.164 174.644 174.900 -0.154 0.000 0.982 85 G CA 0.020 45.035 45.100 -0.141 0.000 0.650 85 G HN 0.532 nan 8.290 nan 0.000 0.527 86 Q N 0.271 119.947 119.800 -0.206 0.000 2.266 86 Q HA 0.463 4.571 4.340 -0.386 0.000 0.261 86 Q C -2.494 173.365 176.000 -0.236 0.000 0.985 86 Q CA -1.794 53.902 55.803 -0.178 0.000 0.873 86 Q CB 2.115 30.755 28.738 -0.164 0.000 1.306 86 Q HN 0.172 nan 8.270 nan 0.000 0.447 87 P HA 0.010 nan 4.420 nan 0.000 0.269 87 P C -0.835 176.360 177.300 -0.176 0.000 1.215 87 P CA 0.176 63.166 63.100 -0.182 0.000 0.780 87 P CB 0.212 31.871 31.700 -0.068 0.000 0.898 88 Y N 0.402 120.683 120.300 -0.032 0.000 2.597 88 Y HA -0.047 4.272 4.550 -0.384 0.000 0.336 88 Y C 1.896 177.763 175.900 -0.054 0.000 1.216 88 Y CA 0.437 58.517 58.100 -0.033 0.000 1.463 88 Y CB 0.101 38.533 38.460 -0.047 0.000 1.303 88 Y HN 0.421 nan 8.280 nan 0.000 0.576 89 D N 1.401 121.890 120.400 0.150 0.000 2.213 89 D HA 0.155 4.564 4.640 -0.386 0.000 0.205 89 D C 0.091 176.398 176.300 0.011 0.000 0.961 89 D CA 0.910 54.953 54.000 0.071 0.000 0.853 89 D CB 0.380 41.243 40.800 0.105 0.000 0.967 89 D HN 0.527 nan 8.370 nan 0.000 0.496 90 A N 0.050 122.880 122.820 0.016 0.000 2.577 90 A HA 0.484 4.573 4.320 -0.386 0.000 0.297 90 A C -1.345 176.149 177.584 -0.150 0.000 1.060 90 A CA -0.597 51.383 52.037 -0.096 0.000 0.697 90 A CB 1.457 20.395 19.000 -0.104 0.000 1.281 90 A HN -0.115 nan 8.150 nan 0.000 0.402 91 V N 1.582 121.347 119.914 -0.248 0.000 2.459 91 V HA 0.570 4.459 4.120 -0.386 0.000 0.295 91 V C -1.085 174.907 176.094 -0.170 0.000 1.029 91 V CA -0.350 61.758 62.300 -0.319 0.000 0.874 91 V CB 1.459 32.920 31.823 -0.603 0.000 0.985 91 V HN 0.770 nan 8.190 nan 0.000 0.438 92 F N 7.858 127.690 119.950 -0.197 0.000 2.308 92 F HA 0.563 4.855 4.527 -0.392 0.000 0.370 92 F C -2.239 173.520 175.800 -0.069 0.000 1.100 92 F CA -3.043 54.874 58.000 -0.138 0.000 1.108 92 F CB 1.810 40.702 39.000 -0.180 0.000 1.293 92 F HN 0.300 nan 8.300 nan 0.000 0.478 93 P HA 0.217 nan 4.420 nan 0.000 0.287 93 P C -0.467 176.929 177.300 0.161 0.000 1.307 93 P CA -0.027 63.202 63.100 0.214 0.000 0.777 93 P CB 1.054 32.899 31.700 0.242 0.000 0.883 94 L N 5.663 126.949 121.223 0.105 0.000 3.047 94 L HA 0.404 4.512 4.340 -0.386 0.000 0.242 94 L C 0.447 177.331 176.870 0.023 0.000 1.315 94 L CA -0.255 54.614 54.840 0.048 0.000 1.042 94 L CB -0.379 41.684 42.059 0.006 0.000 1.420 94 L HN 0.343 nan 8.230 nan 0.000 0.517 95 L N -4.957 116.266 121.223 -0.001 0.000 2.568 95 L HA 0.680 4.788 4.340 -0.386 0.000 0.257 95 L C -0.884 176.001 176.870 0.024 0.000 1.024 95 L CA -0.985 53.836 54.840 -0.032 0.000 0.854 95 L CB 1.853 43.868 42.059 -0.074 0.000 1.460 95 L HN -0.127 nan 8.230 nan 0.000 0.409 96 H N 0.403 119.449 119.070 -0.040 0.000 3.039 96 H HA 0.593 4.917 4.556 -0.387 0.000 0.234 96 H C -0.092 175.197 175.328 -0.064 0.000 1.570 96 H CA -0.409 55.612 56.048 -0.046 0.000 1.674 96 H CB 1.386 31.129 29.762 -0.030 0.000 1.538 96 H HN 0.883 nan 8.280 nan 0.000 0.963 97 G N 1.392 110.203 108.800 0.019 0.000 3.058 97 G HA2 0.207 3.935 3.960 -0.386 0.000 0.316 97 G HA3 0.207 3.935 3.960 -0.386 0.000 0.316 97 G C -1.765 173.129 174.900 -0.011 0.000 0.951 97 G CA -0.928 44.149 45.100 -0.038 0.000 1.535 97 G HN 0.334 nan 8.290 nan 0.000 0.500 98 P HA -0.144 nan 4.420 nan 0.000 0.212 98 P C 0.554 177.850 177.300 -0.008 0.000 1.174 98 P CA 1.124 64.231 63.100 0.011 0.000 0.934 98 P CB 0.052 31.755 31.700 0.005 0.000 0.791 99 N N -0.124 118.570 118.700 -0.011 0.000 2.419 99 N HA 0.390 4.899 4.740 -0.386 0.000 0.264 99 N C 0.901 176.394 175.510 -0.030 0.000 1.031 99 N CA 0.198 53.239 53.050 -0.015 0.000 0.951 99 N CB 0.980 39.462 38.487 -0.008 0.000 1.101 99 N HN 0.393 nan 8.380 nan 0.000 0.488 100 G N 1.313 110.092 108.800 -0.034 0.000 3.138 100 G HA2 -0.202 3.527 3.960 -0.386 0.000 0.247 100 G HA3 -0.202 3.527 3.960 -0.386 0.000 0.247 100 G C -0.764 174.098 174.900 -0.062 0.000 1.642 100 G CA 0.220 45.293 45.100 -0.046 0.000 1.087 100 G HN 0.880 nan 8.290 nan 0.000 0.558 101 E N -0.755 119.394 120.200 -0.084 0.000 2.449 101 E HA 0.446 4.565 4.350 -0.386 0.000 0.278 101 E C -1.535 174.978 176.600 -0.145 0.000 1.059 101 E CA -0.745 55.586 56.400 -0.116 0.000 0.854 101 E CB 1.319 30.954 29.700 -0.107 0.000 1.465 101 E HN 0.345 nan 8.360 nan 0.000 0.462 102 D N -0.801 119.475 120.400 -0.205 0.000 2.378 102 D HA 0.300 4.708 4.640 -0.386 0.000 0.238 102 D C 0.881 177.100 176.300 -0.136 0.000 1.180 102 D CA 2.069 55.949 54.000 -0.200 0.000 0.895 102 D CB 0.950 41.586 40.800 -0.274 0.000 1.192 102 D HN 0.730 nan 8.370 nan 0.000 0.438 103 G N 0.076 108.802 108.800 -0.123 0.000 2.234 103 G HA2 -0.343 3.386 3.960 -0.386 0.000 0.235 103 G HA3 -0.343 3.386 3.960 -0.386 0.000 0.235 103 G C 1.195 176.013 174.900 -0.137 0.000 0.997 103 G CA 1.137 46.169 45.100 -0.114 0.000 0.623 103 G HN 0.621 nan 8.290 nan 0.000 0.514 104 T N -0.985 113.486 114.554 -0.139 0.000 2.851 104 T HA 0.239 4.357 4.350 -0.386 0.000 0.262 104 T C 2.338 176.910 174.700 -0.213 0.000 1.043 104 T CA 1.398 63.414 62.100 -0.140 0.000 1.140 104 T CB -0.053 68.753 68.868 -0.103 0.000 0.872 104 T HN 0.547 nan 8.240 nan 0.000 0.446 105 I N 0.965 121.370 120.570 -0.275 0.000 2.315 105 I HA -0.182 3.757 4.170 -0.386 0.000 0.248 105 I C 2.558 178.200 176.117 -0.791 0.000 1.117 105 I CA 1.323 62.327 61.300 -0.494 0.000 1.404 105 I CB -0.128 37.585 38.000 -0.479 0.000 1.071 105 I HN 0.198 nan 8.210 nan 0.000 0.419 106 Q N 0.591 120.060 119.800 -0.552 0.000 2.096 106 Q HA -0.162 3.946 4.340 -0.386 0.000 0.204 106 Q C 2.127 177.911 176.000 -0.359 0.000 0.982 106 Q CA 1.892 57.347 55.803 -0.580 0.000 0.850 106 Q CB -0.911 27.593 28.738 -0.389 0.000 0.901 106 Q HN 0.626 nan 8.270 nan 0.000 0.422 107 G N 0.550 109.211 108.800 -0.232 0.000 2.440 107 G HA2 -0.268 3.461 3.960 -0.386 0.000 0.218 107 G HA3 -0.268 3.461 3.960 -0.386 0.000 0.218 107 G C 1.387 176.225 174.900 -0.103 0.000 1.154 107 G CA 0.794 45.822 45.100 -0.120 0.000 0.767 107 G HN 0.353 nan 8.290 nan 0.000 0.552 108 L N -0.676 120.436 121.223 -0.186 0.000 1.989 108 L HA -0.078 4.030 4.340 -0.386 0.000 0.211 108 L C 2.690 179.568 176.870 0.013 0.000 1.071 108 L CA 1.673 56.433 54.840 -0.133 0.000 0.749 108 L CB -0.281 41.647 42.059 -0.218 0.000 0.890 108 L HN 0.173 nan 8.230 nan 0.000 0.431 109 F N 0.510 120.418 119.950 -0.069 0.000 2.126 109 F HA -0.198 4.097 4.527 -0.387 0.000 0.299 109 F C 2.688 178.530 175.800 0.070 0.000 1.096 109 F CA 1.129 59.115 58.000 -0.024 0.000 1.255 109 F CB -0.999 37.896 39.000 -0.174 0.000 0.997 109 F HN 0.188 nan 8.300 nan 0.000 0.479 110 E N 0.136 120.482 120.200 0.244 0.000 2.072 110 E HA -0.135 3.984 4.350 -0.386 0.000 0.191 110 E C 2.575 179.270 176.600 0.159 0.000 0.985 110 E CA 1.193 57.736 56.400 0.239 0.000 0.801 110 E CB -0.692 29.116 29.700 0.180 0.000 0.750 110 E HN 0.236 nan 8.360 nan 0.000 0.452 111 V N 1.621 121.597 119.914 0.104 0.000 2.332 111 V HA -0.225 3.664 4.120 -0.386 0.000 0.248 111 V C 2.328 178.474 176.094 0.087 0.000 1.055 111 V CA 1.418 63.760 62.300 0.070 0.000 1.038 111 V CB -0.368 31.472 31.823 0.028 0.000 0.651 111 V HN 0.228 nan 8.190 nan 0.000 0.450 112 L N -0.515 120.777 121.223 0.116 0.000 2.558 112 L HA 0.148 4.257 4.340 -0.386 0.000 0.225 112 L C 0.878 177.830 176.870 0.136 0.000 1.128 112 L CA 0.515 55.424 54.840 0.116 0.000 0.868 112 L CB -0.368 41.770 42.059 0.131 0.000 1.006 112 L HN 0.414 nan 8.230 nan 0.000 0.454 113 D N 0.453 120.958 120.400 0.174 0.000 2.739 113 D HA -0.148 4.261 4.640 -0.386 0.000 0.240 113 D C -0.650 175.746 176.300 0.160 0.000 1.114 113 D CA 0.211 54.341 54.000 0.216 0.000 0.695 113 D CB -0.860 40.059 40.800 0.198 0.000 1.078 113 D HN -0.065 nan 8.370 nan 0.000 0.434 114 V N 1.880 121.872 119.914 0.130 0.000 2.394 114 V HA 0.512 4.401 4.120 -0.386 0.000 0.282 114 V C -1.592 174.422 176.094 -0.133 0.000 1.031 114 V CA -1.213 61.075 62.300 -0.019 0.000 0.881 114 V CB 1.665 33.476 31.823 -0.019 0.000 0.982 114 V HN 0.152 nan 8.190 nan 0.000 0.451 115 P HA 0.292 nan 4.420 nan 0.000 0.276 115 P C -1.531 175.610 177.300 -0.264 0.000 1.235 115 P CA 0.023 62.829 63.100 -0.489 0.000 0.772 115 P CB 0.493 31.833 31.700 -0.601 0.000 0.871 116 Y N 0.160 120.303 120.300 -0.263 0.000 2.553 116 Y HA 0.598 4.916 4.550 -0.387 0.000 0.347 116 Y C -0.813 174.951 175.900 -0.226 0.000 1.019 116 Y CA -1.752 56.175 58.100 -0.289 0.000 1.032 116 Y CB 0.630 38.955 38.460 -0.226 0.000 1.284 116 Y HN 0.023 nan 8.280 nan 0.000 0.466 117 V N 3.591 123.396 119.914 -0.180 0.000 2.583 117 V HA 0.606 4.495 4.120 -0.386 0.000 0.287 117 V C 0.833 176.827 176.094 -0.166 0.000 1.051 117 V CA 0.933 63.011 62.300 -0.370 0.000 1.010 117 V CB 0.204 31.468 31.823 -0.931 0.000 0.988 117 V HN 1.416 nan 8.190 nan 0.000 0.478 118 G N 5.200 113.890 108.800 -0.183 0.000 2.484 118 G HA2 -0.197 3.531 3.960 -0.386 0.000 0.225 118 G HA3 -0.197 3.531 3.960 -0.386 0.000 0.225 118 G C -0.211 174.699 174.900 0.017 0.000 1.250 118 G CA -0.353 44.690 45.100 -0.095 0.000 0.926 118 G HN 0.661 nan 8.290 nan 0.000 0.581 119 N N 1.591 120.311 118.700 0.033 0.000 2.518 119 N HA 0.440 4.948 4.740 -0.386 0.000 0.266 119 N C 1.039 176.648 175.510 0.165 0.000 1.196 119 N CA 0.778 53.848 53.050 0.034 0.000 0.947 119 N CB 0.985 39.455 38.487 -0.029 0.000 1.098 119 N HN 1.020 nan 8.380 nan 0.000 0.450 120 G N 0.178 109.056 108.800 0.129 0.000 2.553 120 G HA2 0.196 3.924 3.960 -0.386 0.000 0.278 120 G HA3 0.196 3.924 3.960 -0.386 0.000 0.278 120 G C 1.280 176.225 174.900 0.076 0.000 1.349 120 G CA -0.505 44.717 45.100 0.204 0.000 1.037 120 G HN 0.299 nan 8.290 nan 0.000 0.508 121 V N -0.223 119.727 119.914 0.060 0.000 2.237 121 V HA -0.135 3.754 4.120 -0.386 0.000 0.245 121 V C 2.745 178.821 176.094 -0.030 0.000 1.046 121 V CA 1.885 64.179 62.300 -0.011 0.000 1.007 121 V CB -0.737 31.082 31.823 -0.007 0.000 0.638 121 V HN 0.474 nan 8.190 nan 0.000 0.445 122 L N 0.933 122.142 121.223 -0.023 0.000 2.056 122 L HA -0.119 3.990 4.340 -0.386 0.000 0.207 122 L C 2.650 179.483 176.870 -0.061 0.000 1.078 122 L CA 2.512 57.327 54.840 -0.043 0.000 0.749 122 L CB -0.740 41.297 42.059 -0.036 0.000 0.901 122 L HN 0.511 nan 8.230 nan 0.000 0.433 123 S N -0.467 115.195 115.700 -0.063 0.000 2.371 123 S HA -0.068 4.171 4.470 -0.386 0.000 0.224 123 S C 2.154 176.702 174.600 -0.086 0.000 1.029 123 S CA 0.738 58.884 58.200 -0.091 0.000 0.978 123 S CB -1.116 62.008 63.200 -0.126 0.000 0.833 123 S HN 0.502 nan 8.310 nan 0.000 0.466 124 A N 2.409 125.189 122.820 -0.067 0.000 1.883 124 A HA 0.188 4.277 4.320 -0.386 0.000 0.217 124 A C 2.538 180.065 177.584 -0.095 0.000 1.186 124 A CA 2.035 54.029 52.037 -0.072 0.000 0.624 124 A CB -1.505 17.459 19.000 -0.061 0.000 0.822 124 A HN 0.840 nan 8.150 nan 0.000 0.444 125 A N -0.010 122.756 122.820 -0.091 0.000 1.929 125 A HA -0.019 4.069 4.320 -0.386 0.000 0.216 125 A C 2.504 180.025 177.584 -0.106 0.000 1.176 125 A CA 2.148 54.126 52.037 -0.099 0.000 0.628 125 A CB -0.883 18.067 19.000 -0.083 0.000 0.816 125 A HN 0.983 nan 8.150 nan 0.000 0.444 126 S N 0.599 116.236 115.700 -0.105 0.000 2.383 126 S HA -0.160 4.079 4.470 -0.386 0.000 0.227 126 S C 2.071 176.577 174.600 -0.157 0.000 1.026 126 S CA 1.693 59.817 58.200 -0.126 0.000 0.981 126 S CB -0.891 62.236 63.200 -0.121 0.000 0.818 126 S HN 0.887 nan 8.310 nan 0.000 0.472 127 S N 0.822 116.438 115.700 -0.139 0.000 2.481 127 S HA 0.113 4.351 4.470 -0.386 0.000 0.231 127 S C 1.675 176.200 174.600 -0.126 0.000 0.996 127 S CA 0.787 58.905 58.200 -0.137 0.000 0.942 127 S CB -0.543 62.609 63.200 -0.080 0.000 0.768 127 S HN 0.419 nan 8.310 nan 0.000 0.520 128 M N 2.209 121.731 119.600 -0.130 0.000 2.562 128 M HA 0.237 4.486 4.480 -0.386 0.000 0.257 128 M C 0.012 176.237 176.300 -0.125 0.000 1.099 128 M CA 0.574 55.791 55.300 -0.138 0.000 1.099 128 M CB -0.029 32.467 32.600 -0.173 0.000 1.427 128 M HN 0.164 nan 8.290 nan 0.000 0.489 129 D N 0.185 120.508 120.400 -0.127 0.000 2.392 129 D HA 0.137 4.546 4.640 -0.386 0.000 0.228 129 D C 0.256 176.468 176.300 -0.147 0.000 1.074 129 D CA 0.055 53.984 54.000 -0.118 0.000 0.838 129 D CB 0.948 41.687 40.800 -0.102 0.000 1.067 129 D HN 0.192 nan 8.370 nan 0.000 0.511 130 K N 2.524 122.839 120.400 -0.141 0.000 2.211 130 K HA -0.115 3.974 4.320 -0.386 0.000 0.203 130 K C 1.610 178.076 176.600 -0.223 0.000 1.050 130 K CA 0.505 56.684 56.287 -0.180 0.000 0.945 130 K CB 0.288 32.693 32.500 -0.159 0.000 0.732 130 K HN 0.271 nan 8.250 nan 0.000 0.451 131 L N 0.644 121.764 121.223 -0.172 0.000 2.068 131 L HA -0.072 4.037 4.340 -0.386 0.000 0.204 131 L C 1.947 178.735 176.870 -0.136 0.000 1.076 131 L CA 1.402 56.154 54.840 -0.147 0.000 0.753 131 L CB -0.391 41.628 42.059 -0.066 0.000 0.910 131 L HN -0.122 nan 8.230 nan 0.000 0.439 132 V N -0.140 119.696 119.914 -0.130 0.000 2.287 132 V HA -0.372 3.517 4.120 -0.386 0.000 0.248 132 V C 2.695 178.653 176.094 -0.228 0.000 1.053 132 V CA 2.224 64.443 62.300 -0.135 0.000 1.027 132 V CB -0.630 31.123 31.823 -0.118 0.000 0.646 132 V HN 0.569 nan 8.190 nan 0.000 0.447 133 M N -0.286 119.122 119.600 -0.320 0.000 2.082 133 M HA -0.294 3.955 4.480 -0.386 0.000 0.258 133 M C 2.321 178.172 176.300 -0.749 0.000 1.069 133 M CA 2.104 57.050 55.300 -0.590 0.000 1.102 133 M CB -0.272 32.000 32.600 -0.548 0.000 1.336 133 M HN 0.252 nan 8.290 nan 0.000 0.404 134 K N -0.336 119.794 120.400 -0.450 0.000 2.097 134 K HA -0.182 3.907 4.320 -0.386 0.000 0.206 134 K C 1.935 178.496 176.600 -0.066 0.000 1.049 134 K CA 1.654 57.771 56.287 -0.283 0.000 0.933 134 K CB -0.168 32.039 32.500 -0.488 0.000 0.717 134 K HN 0.581 nan 8.250 nan 0.000 0.442 135 Q N 0.535 120.302 119.800 -0.055 0.000 2.167 135 Q HA -0.069 4.039 4.340 -0.386 0.000 0.202 135 Q C 2.102 178.133 176.000 0.050 0.000 0.970 135 Q CA 0.960 56.793 55.803 0.051 0.000 0.855 135 Q CB -0.021 28.737 28.738 0.034 0.000 0.911 135 Q HN 0.300 nan 8.270 nan 0.000 0.438 136 L N -0.617 120.569 121.223 -0.062 0.000 2.072 136 L HA -0.098 4.010 4.340 -0.386 0.000 0.205 136 L C 2.130 179.101 176.870 0.167 0.000 1.079 136 L CA 1.112 55.950 54.840 -0.003 0.000 0.752 136 L CB -0.368 41.619 42.059 -0.119 0.000 0.906 136 L HN 0.247 nan 8.230 nan 0.000 0.436 137 F N 0.160 120.150 119.950 0.068 0.000 2.186 137 F HA -0.192 4.108 4.527 -0.378 0.000 0.299 137 F C 2.643 178.503 175.800 0.100 0.000 1.090 137 F CA 0.630 58.672 58.000 0.071 0.000 1.307 137 F CB -0.034 38.990 39.000 0.040 0.000 1.019 137 F HN 0.140 nan 8.300 nan 0.000 0.489 138 E N 0.076 120.458 120.200 0.303 0.000 2.077 138 E HA -0.305 3.814 4.350 -0.386 0.000 0.193 138 E C 1.931 178.642 176.600 0.185 0.000 0.989 138 E CA 1.378 57.916 56.400 0.231 0.000 0.800 138 E CB -0.159 29.676 29.700 0.225 0.000 0.746 138 E HN 0.433 nan 8.360 nan 0.000 0.452 139 H N -0.191 118.951 119.070 0.120 0.000 2.421 139 H HA -0.046 4.278 4.556 -0.387 0.000 0.298 139 H C 1.923 177.308 175.328 0.096 0.000 1.087 139 H CA 1.757 57.860 56.048 0.091 0.000 1.330 139 H CB 0.134 29.937 29.762 0.069 0.000 1.388 139 H HN -0.081 nan 8.280 nan 0.000 0.526 140 R N -0.288 120.284 120.500 0.119 0.000 2.299 140 R HA 0.111 4.219 4.340 -0.386 0.000 0.197 140 R C 0.975 177.293 176.300 0.030 0.000 0.971 140 R CA 0.839 56.981 56.100 0.071 0.000 1.030 140 R CB 0.124 30.528 30.300 0.174 0.000 0.932 140 R HN 0.519 nan 8.270 nan 0.000 0.477 141 G N 0.016 108.843 108.800 0.044 0.000 2.132 141 G HA2 -0.243 3.485 3.960 -0.386 0.000 0.228 141 G HA3 -0.243 3.485 3.960 -0.386 0.000 0.228 141 G C -0.266 174.672 174.900 0.063 0.000 1.000 141 G CA 0.108 45.231 45.100 0.038 0.000 0.693 141 G HN 0.213 nan 8.290 nan 0.000 0.515 142 L N 1.767 123.046 121.223 0.094 0.000 2.350 142 L HA 0.462 4.571 4.340 -0.386 0.000 0.275 142 L C -1.375 175.564 176.870 0.115 0.000 1.099 142 L CA -2.101 52.782 54.840 0.071 0.000 0.808 142 L CB 1.110 43.165 42.059 -0.006 0.000 1.149 142 L HN -0.013 nan 8.230 nan 0.000 0.442 143 P HA 0.198 nan 4.420 nan 0.000 0.280 143 P C -1.501 175.980 177.300 0.301 0.000 1.244 143 P CA -0.411 62.795 63.100 0.176 0.000 0.784 143 P CB 1.062 32.806 31.700 0.073 0.000 0.913 144 Q N 1.162 121.191 119.800 0.381 0.000 2.456 144 Q HA 0.474 4.583 4.340 -0.386 0.000 0.283 144 Q C -0.378 175.804 176.000 0.303 0.000 1.084 144 Q CA -1.152 54.883 55.803 0.386 0.000 0.801 144 Q CB 1.976 30.899 28.738 0.308 0.000 1.434 144 Q HN 0.334 nan 8.270 nan 0.000 0.419 145 L N 2.066 123.343 121.223 0.089 0.000 2.483 145 L HA 0.209 4.318 4.340 -0.386 0.000 0.275 145 L C -2.053 174.870 176.870 0.089 0.000 1.220 145 L CA -1.465 53.300 54.840 -0.125 0.000 0.833 145 L CB -0.026 41.920 42.059 -0.189 0.000 1.102 145 L HN 0.302 nan 8.230 nan 0.000 0.490 146 P HA 0.076 nan 4.420 nan 0.000 0.268 146 P C -1.580 175.802 177.300 0.137 0.000 1.205 146 P CA 0.312 63.448 63.100 0.061 0.000 0.771 146 P CB 0.353 32.052 31.700 -0.000 0.000 0.858 147 Y N 1.088 121.396 120.300 0.013 0.000 2.656 147 Y HA 0.750 5.069 4.550 -0.384 0.000 0.334 147 Y C -1.896 174.024 175.900 0.032 0.000 1.179 147 Y CA -1.355 56.754 58.100 0.016 0.000 1.050 147 Y CB 0.805 39.277 38.460 0.020 0.000 1.308 147 Y HN 0.059 nan 8.280 nan 0.000 0.456 148 I N 2.505 123.147 120.570 0.120 0.000 2.828 148 I HA 0.677 4.616 4.170 -0.386 0.000 0.302 148 I C -0.572 175.699 176.117 0.257 0.000 1.101 148 I CA -0.758 60.594 61.300 0.087 0.000 1.031 148 I CB 2.163 40.246 38.000 0.137 0.000 1.231 148 I HN 0.908 nan 8.210 nan 0.000 0.427 149 S N 4.521 120.363 115.700 0.237 0.000 2.595 149 S HA 0.953 5.191 4.470 -0.386 0.000 0.281 149 S C -1.042 173.676 174.600 0.198 0.000 1.117 149 S CA -0.538 57.727 58.200 0.108 0.000 0.873 149 S CB 2.558 65.849 63.200 0.150 0.000 1.108 149 S HN 0.469 nan 8.310 nan 0.000 0.477 150 F N -1.367 118.678 119.950 0.157 0.000 2.719 150 F HA 0.669 4.966 4.527 -0.384 0.000 0.309 150 F C -1.746 174.195 175.800 0.234 0.000 1.138 150 F CA -1.553 56.562 58.000 0.191 0.000 0.943 150 F CB 0.425 39.567 39.000 0.237 0.000 1.304 150 F HN 0.583 nan 8.300 nan 0.000 0.445 151 L N 2.453 123.912 121.223 0.394 0.000 2.439 151 L HA 0.500 4.609 4.340 -0.386 0.000 0.261 151 L C 1.926 178.994 176.870 0.330 0.000 1.153 151 L CA -0.671 54.340 54.840 0.285 0.000 0.808 151 L CB 1.002 43.161 42.059 0.166 0.000 1.126 151 L HN 0.875 nan 8.230 nan 0.000 0.460 152 R N 0.658 121.136 120.500 -0.036 0.000 2.103 152 R HA -0.204 3.905 4.340 -0.386 0.000 0.242 152 R C 2.221 178.426 176.300 -0.158 0.000 1.142 152 R CA 2.076 57.804 56.100 -0.621 0.000 0.960 152 R CB -0.179 29.605 30.300 -0.860 0.000 0.858 152 R HN 0.908 nan 8.270 nan 0.000 0.439 153 S N 0.001 115.670 115.700 -0.052 0.000 2.382 153 S HA -0.159 4.080 4.470 -0.386 0.000 0.228 153 S C 1.661 176.290 174.600 0.049 0.000 1.027 153 S CA 1.396 59.589 58.200 -0.012 0.000 0.991 153 S CB -0.201 63.000 63.200 0.002 0.000 0.823 153 S HN 0.489 nan 8.310 nan 0.000 0.469 154 E N -0.126 120.169 120.200 0.159 0.000 2.072 154 E HA -0.082 4.037 4.350 -0.386 0.000 0.190 154 E C 1.852 178.587 176.600 0.224 0.000 0.982 154 E CA 1.178 57.727 56.400 0.249 0.000 0.803 154 E CB -0.327 29.571 29.700 0.329 0.000 0.755 154 E HN 0.668 nan 8.360 nan 0.000 0.453 155 Y N 1.998 122.369 120.300 0.118 0.000 2.274 155 Y HA -0.198 4.121 4.550 -0.385 0.000 0.290 155 Y C 1.845 177.746 175.900 0.001 0.000 1.145 155 Y CA 1.502 59.623 58.100 0.034 0.000 1.203 155 Y CB 0.088 38.707 38.460 0.265 0.000 0.984 155 Y HN 0.017 nan 8.280 nan 0.000 0.533 156 E N -0.128 120.089 120.200 0.029 0.000 2.077 156 E HA -0.237 3.882 4.350 -0.386 0.000 0.193 156 E C 1.745 178.232 176.600 -0.188 0.000 0.989 156 E CA 1.873 58.226 56.400 -0.078 0.000 0.800 156 E CB -0.050 29.609 29.700 -0.068 0.000 0.746 156 E HN 0.610 nan 8.360 nan 0.000 0.452 157 K N -1.400 118.848 120.400 -0.253 0.000 2.360 157 K HA 0.057 4.146 4.320 -0.386 0.000 0.196 157 K C 0.297 176.530 176.600 -0.613 0.000 1.049 157 K CA 0.359 56.371 56.287 -0.458 0.000 1.049 157 K CB 0.368 32.518 32.500 -0.583 0.000 0.881 157 K HN 0.077 nan 8.250 nan 0.000 0.542 158 Y N 1.260 121.484 120.300 -0.127 0.000 2.698 158 Y HA 0.238 4.556 4.550 -0.386 0.000 0.261 158 Y C 1.297 177.067 175.900 -0.217 0.000 1.104 158 Y CA -0.861 57.166 58.100 -0.121 0.000 1.145 158 Y CB 0.751 39.170 38.460 -0.067 0.000 1.191 158 Y HN 0.165 nan 8.280 nan 0.000 0.564 159 E N 0.631 120.660 120.200 -0.286 0.000 2.049 159 E HA -0.351 3.767 4.350 -0.386 0.000 0.198 159 E C 1.773 178.246 176.600 -0.212 0.000 1.007 159 E CA 2.267 58.319 56.400 -0.580 0.000 0.809 159 E CB -0.061 29.207 29.700 -0.720 0.000 0.749 159 E HN 0.726 nan 8.360 nan 0.000 0.450 160 H N 0.491 119.476 119.070 -0.143 0.000 2.289 160 H HA -0.111 4.214 4.556 -0.385 0.000 0.296 160 H C 1.958 177.270 175.328 -0.027 0.000 1.091 160 H CA 2.556 58.569 56.048 -0.059 0.000 1.274 160 H CB -0.122 29.621 29.762 -0.033 0.000 1.364 160 H HN 0.262 nan 8.280 nan 0.000 0.490 161 N N -0.013 118.794 118.700 0.178 0.000 2.104 161 N HA -0.163 4.346 4.740 -0.386 0.000 0.190 161 N C 2.041 177.550 175.510 -0.002 0.000 1.024 161 N CA 1.585 54.701 53.050 0.111 0.000 0.853 161 N CB -0.043 38.488 38.487 0.072 0.000 1.008 161 N HN 0.392 nan 8.380 nan 0.000 0.424 162 I N 1.654 122.202 120.570 -0.037 0.000 2.142 162 I HA -0.267 3.672 4.170 -0.386 0.000 0.240 162 I C 2.267 178.360 176.117 -0.039 0.000 1.078 162 I CA 1.108 62.362 61.300 -0.077 0.000 1.343 162 I CB -0.350 37.513 38.000 -0.229 0.000 1.046 162 I HN 0.072 nan 8.210 nan 0.000 0.405 163 L N 0.536 121.733 121.223 -0.043 0.000 2.079 163 L HA -0.242 3.867 4.340 -0.386 0.000 0.210 163 L C 2.638 179.485 176.870 -0.039 0.000 1.081 163 L CA 1.385 56.218 54.840 -0.011 0.000 0.752 163 L CB -0.685 41.352 42.059 -0.037 0.000 0.896 163 L HN 0.267 nan 8.230 nan 0.000 0.433 164 K N 0.629 120.961 120.400 -0.113 0.000 2.155 164 K HA -0.140 3.949 4.320 -0.386 0.000 0.203 164 K C 2.179 178.770 176.600 -0.015 0.000 1.052 164 K CA 0.952 57.194 56.287 -0.074 0.000 0.948 164 K CB 0.026 32.474 32.500 -0.087 0.000 0.728 164 K HN 0.291 nan 8.250 nan 0.000 0.448 165 L N 1.147 122.362 121.223 -0.012 0.000 2.042 165 L HA -0.191 3.917 4.340 -0.386 0.000 0.210 165 L C 2.290 179.156 176.870 -0.006 0.000 1.076 165 L CA 1.162 55.999 54.840 -0.004 0.000 0.749 165 L CB -0.272 41.788 42.059 0.002 0.000 0.893 165 L HN 0.030 nan 8.230 nan 0.000 0.432 166 V N 0.414 120.327 119.914 -0.001 0.000 2.233 166 V HA -0.351 3.538 4.120 -0.386 0.000 0.247 166 V C 2.137 178.189 176.094 -0.070 0.000 1.050 166 V CA 2.405 64.677 62.300 -0.046 0.000 1.010 166 V CB -0.893 30.904 31.823 -0.044 0.000 0.637 166 V HN 0.517 nan 8.190 nan 0.000 0.444 167 N N 0.479 119.193 118.700 0.024 0.000 2.061 167 N HA -0.182 4.327 4.740 -0.386 0.000 0.193 167 N C 1.460 176.997 175.510 0.046 0.000 1.030 167 N CA 1.826 54.935 53.050 0.098 0.000 0.856 167 N CB -0.384 38.180 38.487 0.129 0.000 1.023 167 N HN 0.508 nan 8.380 nan 0.000 0.424 168 D N -0.394 120.019 120.400 0.022 0.000 2.277 168 D HA -0.019 4.390 4.640 -0.386 0.000 0.208 168 D C 1.459 177.760 176.300 0.001 0.000 0.962 168 D CA 0.803 54.812 54.000 0.015 0.000 0.865 168 D CB 0.171 40.978 40.800 0.013 0.000 0.939 168 D HN 0.210 nan 8.370 nan 0.000 0.510 169 K N -0.313 120.077 120.400 -0.016 0.000 2.262 169 K HA 0.141 4.230 4.320 -0.386 0.000 0.200 169 K C 0.518 177.094 176.600 -0.040 0.000 1.058 169 K CA 0.077 56.347 56.287 -0.028 0.000 0.974 169 K CB 0.433 32.910 32.500 -0.039 0.000 0.910 169 K HN 0.047 nan 8.250 nan 0.000 0.484 170 L N 2.079 123.257 121.223 -0.075 0.000 2.334 170 L HA 0.313 4.421 4.340 -0.386 0.000 0.275 170 L C -0.243 176.556 176.870 -0.119 0.000 1.036 170 L CA -0.733 54.039 54.840 -0.113 0.000 0.807 170 L CB 0.784 42.731 42.059 -0.186 0.000 1.231 170 L HN -0.039 nan 8.230 nan 0.000 0.438 171 N N 1.290 119.946 118.700 -0.073 0.000 2.434 171 N HA 0.274 4.783 4.740 -0.386 0.000 0.272 171 N C -0.738 174.764 175.510 -0.013 0.000 1.040 171 N CA -0.282 52.767 53.050 -0.002 0.000 0.956 171 N CB 0.531 39.030 38.487 0.021 0.000 1.108 171 N HN 0.306 nan 8.380 nan 0.000 0.481 172 Y N 1.991 122.295 120.300 0.007 0.000 2.379 172 Y HA 0.202 4.521 4.550 -0.385 0.000 0.337 172 Y C -1.117 174.780 175.900 -0.005 0.000 1.238 172 Y CA -0.952 57.146 58.100 -0.004 0.000 1.405 172 Y CB 0.158 38.610 38.460 -0.013 0.000 1.310 172 Y HN 0.431 nan 8.280 nan 0.000 0.569 173 P HA 0.241 nan 4.420 nan 0.000 0.274 173 P C -1.149 176.164 177.300 0.022 0.000 1.231 173 P CA -0.274 62.900 63.100 0.124 0.000 0.790 173 P CB 1.377 33.080 31.700 0.004 0.000 0.951 174 V N -1.619 118.266 119.914 -0.049 0.000 2.960 174 V HA 0.639 4.528 4.120 -0.386 0.000 0.315 174 V C -0.796 175.199 176.094 -0.165 0.000 1.087 174 V CA -1.017 61.245 62.300 -0.064 0.000 0.982 174 V CB 1.578 33.303 31.823 -0.165 0.000 1.039 174 V HN 0.235 nan 8.190 nan 0.000 0.437 175 F N 1.185 121.123 119.950 -0.020 0.000 2.436 175 F HA 0.698 4.997 4.527 -0.381 0.000 0.340 175 F C 0.245 176.030 175.800 -0.024 0.000 1.113 175 F CA -0.742 57.252 58.000 -0.010 0.000 1.022 175 F CB 1.996 40.992 39.000 -0.008 0.000 1.128 175 F HN 0.378 nan 8.300 nan 0.000 0.466 176 V N 4.294 124.254 119.914 0.078 0.000 2.432 176 V HA 0.373 4.261 4.120 -0.386 0.000 0.275 176 V C -0.277 175.832 176.094 0.024 0.000 1.043 176 V CA -0.956 61.349 62.300 0.008 0.000 0.925 176 V CB 0.913 32.701 31.823 -0.057 0.000 0.985 176 V HN 0.593 nan 8.190 nan 0.000 0.466 177 K N 5.522 125.906 120.400 -0.026 0.000 2.507 177 K HA 0.447 4.536 4.320 -0.386 0.000 0.252 177 K C -2.955 173.598 176.600 -0.079 0.000 0.943 177 K CA -1.895 54.378 56.287 -0.023 0.000 0.808 177 K CB 2.466 34.957 32.500 -0.016 0.000 1.142 177 K HN 0.308 nan 8.250 nan 0.000 0.426 178 P HA -0.071 nan 4.420 nan 0.000 0.266 178 P C 0.210 177.476 177.300 -0.056 0.000 1.195 178 P CA 0.254 63.327 63.100 -0.046 0.000 0.768 178 P CB 0.736 32.450 31.700 0.022 0.000 0.838 179 A N 3.342 126.125 122.820 -0.062 0.000 2.067 179 A HA -0.077 4.011 4.320 -0.386 0.000 0.217 179 A C 1.358 178.904 177.584 -0.064 0.000 1.156 179 A CA 1.270 53.263 52.037 -0.074 0.000 0.683 179 A CB -0.517 18.439 19.000 -0.073 0.000 0.808 179 A HN 0.511 nan 8.150 nan 0.000 0.455 180 N N -0.766 117.910 118.700 -0.041 0.000 2.171 180 N HA 0.270 4.778 4.740 -0.386 0.000 0.212 180 N C -0.525 174.958 175.510 -0.045 0.000 1.184 180 N CA 0.130 53.154 53.050 -0.044 0.000 0.888 180 N CB 0.704 39.177 38.487 -0.023 0.000 1.038 180 N HN 0.365 nan 8.380 nan 0.000 0.517 181 L N -1.132 120.069 121.223 -0.037 0.000 2.330 181 L HA 0.617 4.726 4.340 -0.386 0.000 0.271 181 L C 1.288 178.132 176.870 -0.043 0.000 1.013 181 L CA -0.804 54.014 54.840 -0.038 0.000 0.816 181 L CB 1.841 43.884 42.059 -0.027 0.000 1.287 181 L HN -0.137 nan 8.230 nan 0.000 0.435 182 G N -0.642 108.138 108.800 -0.034 0.000 3.277 182 G HA2 0.039 3.767 3.960 -0.386 0.000 0.243 182 G HA3 0.039 3.767 3.960 -0.386 0.000 0.243 182 G C 0.826 175.727 174.900 0.002 0.000 1.107 182 G CA -0.032 45.063 45.100 -0.008 0.000 0.771 182 G HN 0.610 nan 8.290 nan 0.000 0.544 183 S N 0.665 116.352 115.700 -0.021 0.000 2.522 183 S HA 0.063 4.302 4.470 -0.386 0.000 0.227 183 S C 1.898 176.468 174.600 -0.049 0.000 0.986 183 S CA 0.712 58.891 58.200 -0.035 0.000 0.929 183 S CB 0.031 63.189 63.200 -0.071 0.000 0.769 183 S HN 0.367 nan 8.310 nan 0.000 0.529 184 S N -0.009 115.668 115.700 -0.039 0.000 3.017 184 S HA -0.180 4.059 4.470 -0.386 0.000 0.283 184 S C 0.569 175.126 174.600 -0.071 0.000 1.304 184 S CA 0.799 58.980 58.200 -0.031 0.000 1.224 184 S CB -2.258 60.939 63.200 -0.006 0.000 1.480 184 S HN 0.877 nan 8.310 nan 0.000 0.698 185 V N -0.240 119.579 119.914 -0.158 0.000 2.673 185 V HA 0.584 4.473 4.120 -0.386 0.000 0.303 185 V C 1.608 177.544 176.094 -0.264 0.000 1.046 185 V CA 0.262 62.365 62.300 -0.329 0.000 1.126 185 V CB 0.362 31.829 31.823 -0.594 0.000 0.934 185 V HN 1.543 nan 8.190 nan 0.000 0.487 186 G N 3.301 112.008 108.800 -0.156 0.000 2.189 186 G HA2 -0.262 3.467 3.960 -0.386 0.000 0.267 186 G HA3 -0.262 3.467 3.960 -0.386 0.000 0.267 186 G C 0.111 175.069 174.900 0.096 0.000 0.975 186 G CA 0.429 45.638 45.100 0.183 0.000 0.644 186 G HN 0.943 nan 8.290 nan 0.000 0.537 187 I N 1.897 122.496 120.570 0.049 0.000 2.496 187 I HA 0.428 4.366 4.170 -0.386 0.000 0.285 187 I C 0.824 176.992 176.117 0.084 0.000 1.080 187 I CA 0.671 62.017 61.300 0.077 0.000 1.404 187 I CB 1.149 39.208 38.000 0.098 0.000 1.403 187 I HN 0.404 nan 8.210 nan 0.000 0.539 188 S N 5.720 121.462 115.700 0.070 0.000 2.541 188 S HA 0.443 4.681 4.470 -0.386 0.000 0.271 188 S C -0.894 173.629 174.600 -0.127 0.000 1.133 188 S CA -1.119 57.087 58.200 0.009 0.000 0.876 188 S CB 2.134 65.333 63.200 -0.001 0.000 1.105 188 S HN 0.589 nan 8.310 nan 0.000 0.470 189 K N 1.273 121.513 120.400 -0.268 0.000 2.248 189 K HA 0.576 4.664 4.320 -0.386 0.000 0.281 189 K C -1.380 175.047 176.600 -0.289 0.000 1.054 189 K CA -0.533 55.398 56.287 -0.593 0.000 0.903 189 K CB 0.383 32.516 32.500 -0.612 0.000 1.077 189 K HN 0.774 nan 8.250 nan 0.000 0.474 190 C N 4.150 123.308 119.300 -0.237 0.000 2.319 190 C HA 0.352 4.580 4.460 -0.386 0.000 0.323 190 C C 1.015 176.037 174.990 0.053 0.000 1.277 190 C CA -0.899 58.091 59.018 -0.047 0.000 1.517 190 C CB 0.596 28.350 27.740 0.023 0.000 2.206 190 C HN 0.902 nan 8.230 nan 0.000 0.486 191 N N 2.367 121.075 118.700 0.014 0.000 2.325 191 N HA 0.040 4.548 4.740 -0.386 0.000 0.182 191 N C 0.232 175.635 175.510 -0.180 0.000 1.088 191 N CA 0.437 53.485 53.050 -0.002 0.000 0.879 191 N CB 0.406 38.866 38.487 -0.046 0.000 0.983 191 N HN 0.905 nan 8.380 nan 0.000 0.471 192 N N -0.884 117.642 118.700 -0.290 0.000 3.378 192 N HA -0.016 4.492 4.740 -0.386 0.000 0.294 192 N C 0.290 175.581 175.510 -0.365 0.000 1.544 192 N CA -0.440 52.180 53.050 -0.716 0.000 0.872 192 N CB 1.283 39.527 38.487 -0.405 0.000 1.670 192 N HN -0.231 nan 8.380 nan 0.000 0.551 193 E N -0.078 119.942 120.200 -0.299 0.000 2.106 193 E HA -0.017 4.102 4.350 -0.386 0.000 0.192 193 E C 1.743 178.354 176.600 0.017 0.000 0.984 193 E CA 1.397 57.793 56.400 -0.006 0.000 0.806 193 E CB -0.270 29.429 29.700 -0.002 0.000 0.750 193 E HN 0.589 nan 8.360 nan 0.000 0.458 194 A N 1.081 123.881 122.820 -0.033 0.000 1.908 194 A HA -0.256 3.833 4.320 -0.386 0.000 0.218 194 A C 1.968 179.557 177.584 0.009 0.000 1.181 194 A CA 1.824 53.856 52.037 -0.008 0.000 0.627 194 A CB -0.518 18.464 19.000 -0.029 0.000 0.818 194 A HN 0.322 nan 8.150 nan 0.000 0.445 195 E N -1.012 119.186 120.200 -0.004 0.000 2.072 195 E HA -0.120 3.998 4.350 -0.386 0.000 0.190 195 E C 1.967 178.589 176.600 0.036 0.000 0.982 195 E CA 0.931 57.335 56.400 0.007 0.000 0.803 195 E CB -0.209 29.483 29.700 -0.013 0.000 0.755 195 E HN 0.490 nan 8.360 nan 0.000 0.453 196 L N 2.007 123.280 121.223 0.084 0.000 1.990 196 L HA -0.255 3.854 4.340 -0.386 0.000 0.213 196 L C 2.221 179.136 176.870 0.075 0.000 1.072 196 L CA 2.002 56.908 54.840 0.111 0.000 0.755 196 L CB -0.406 41.782 42.059 0.216 0.000 0.889 196 L HN -0.077 nan 8.230 nan 0.000 0.432 197 K N -0.495 119.965 120.400 0.100 0.000 2.020 197 K HA -0.261 3.827 4.320 -0.386 0.000 0.212 197 K C 1.937 178.580 176.600 0.072 0.000 1.050 197 K CA 2.270 58.630 56.287 0.122 0.000 0.929 197 K CB -0.235 32.340 32.500 0.126 0.000 0.714 197 K HN 0.556 nan 8.250 nan 0.000 0.443 198 E N -0.763 119.466 120.200 0.048 0.000 2.058 198 E HA -0.186 3.933 4.350 -0.386 0.000 0.194 198 E C 2.089 178.693 176.600 0.006 0.000 0.997 198 E CA 1.233 57.651 56.400 0.030 0.000 0.801 198 E CB -0.328 29.385 29.700 0.022 0.000 0.746 198 E HN 0.572 nan 8.360 nan 0.000 0.450 199 G N 1.229 110.026 108.800 -0.004 0.000 2.440 199 G HA2 -0.247 3.482 3.960 -0.386 0.000 0.218 199 G HA3 -0.247 3.482 3.960 -0.386 0.000 0.218 199 G C 1.617 176.463 174.900 -0.090 0.000 1.154 199 G CA 0.760 45.843 45.100 -0.028 0.000 0.767 199 G HN 0.110 nan 8.290 nan 0.000 0.552 200 I N 0.304 120.793 120.570 -0.134 0.000 2.179 200 I HA -0.125 3.814 4.170 -0.386 0.000 0.242 200 I C 2.678 178.616 176.117 -0.298 0.000 1.088 200 I CA 1.459 62.558 61.300 -0.334 0.000 1.357 200 I CB -0.167 37.559 38.000 -0.456 0.000 1.051 200 I HN 0.118 nan 8.210 nan 0.000 0.409 201 K N 0.984 121.338 120.400 -0.077 0.000 2.063 201 K HA -0.233 3.856 4.320 -0.386 0.000 0.208 201 K C 1.970 178.558 176.600 -0.020 0.000 1.048 201 K CA 1.703 58.013 56.287 0.039 0.000 0.928 201 K CB 0.000 32.541 32.500 0.069 0.000 0.713 201 K HN 0.356 nan 8.250 nan 0.000 0.442 202 E N -0.347 119.823 120.200 -0.051 0.000 2.072 202 E HA -0.147 3.971 4.350 -0.386 0.000 0.190 202 E C 1.969 178.498 176.600 -0.117 0.000 0.982 202 E CA 0.899 57.260 56.400 -0.065 0.000 0.803 202 E CB -0.066 29.651 29.700 0.029 0.000 0.755 202 E HN 0.414 nan 8.360 nan 0.000 0.453 203 A N 0.776 123.548 122.820 -0.080 0.000 1.930 203 A HA -0.120 3.969 4.320 -0.386 0.000 0.217 203 A C 1.855 179.400 177.584 -0.064 0.000 1.175 203 A CA 0.894 52.919 52.037 -0.020 0.000 0.627 203 A CB -0.797 18.110 19.000 -0.155 0.000 0.815 203 A HN 0.225 nan 8.150 nan 0.000 0.443 204 F N 0.083 119.973 119.950 -0.101 0.000 2.546 204 F HA -0.171 4.125 4.527 -0.385 0.000 0.298 204 F C 2.513 178.200 175.800 -0.188 0.000 1.120 204 F CA 0.778 58.716 58.000 -0.102 0.000 1.456 204 F CB -0.079 38.885 39.000 -0.060 0.000 1.088 204 F HN 0.348 nan 8.300 nan 0.000 0.572 205 Q N -0.632 119.020 119.800 -0.246 0.000 2.291 205 Q HA -0.151 3.957 4.340 -0.386 0.000 0.206 205 Q C 1.064 176.749 176.000 -0.527 0.000 0.976 205 Q CA 1.397 56.883 55.803 -0.528 0.000 0.875 205 Q CB -0.096 28.054 28.738 -0.981 0.000 0.927 205 Q HN 0.505 nan 8.270 nan 0.000 0.450 206 F N -1.359 118.637 119.950 0.076 0.000 2.746 206 F HA 0.315 4.611 4.527 -0.385 0.000 0.313 206 F C 0.375 176.208 175.800 0.055 0.000 1.095 206 F CA -0.648 57.381 58.000 0.048 0.000 1.224 206 F CB 1.067 40.082 39.000 0.024 0.000 1.060 206 F HN -0.141 nan 8.300 nan 0.000 0.584 207 D N -0.089 120.444 120.400 0.222 0.000 2.623 207 D HA 0.224 4.633 4.640 -0.386 0.000 0.241 207 D C -0.009 176.442 176.300 0.253 0.000 1.241 207 D CA -0.478 53.633 54.000 0.185 0.000 0.788 207 D CB 1.651 42.538 40.800 0.145 0.000 1.413 207 D HN 0.151 nan 8.370 nan 0.000 0.429 208 R N 0.933 121.539 120.500 0.177 0.000 2.362 208 R HA 0.326 4.435 4.340 -0.386 0.000 0.227 208 R C 0.248 176.683 176.300 0.225 0.000 0.905 208 R CA -0.228 55.961 56.100 0.149 0.000 1.067 208 R CB 0.727 31.054 30.300 0.046 0.000 1.078 208 R HN 0.033 nan 8.270 nan 0.000 0.516 209 K N 1.279 121.815 120.400 0.227 0.000 2.553 209 K HA 0.391 4.480 4.320 -0.386 0.000 0.250 209 K C -1.622 174.972 176.600 -0.011 0.000 0.953 209 K CA -0.550 55.812 56.287 0.126 0.000 0.800 209 K CB 1.767 34.297 32.500 0.050 0.000 1.243 209 K HN 0.011 nan 8.250 nan 0.000 0.435 210 L N 3.306 124.403 121.223 -0.210 0.000 2.341 210 L HA 0.635 4.744 4.340 -0.386 0.000 0.267 210 L C -0.691 175.931 176.870 -0.412 0.000 1.009 210 L CA -1.427 53.170 54.840 -0.404 0.000 0.819 210 L CB 2.164 43.773 42.059 -0.750 0.000 1.323 210 L HN 0.298 nan 8.230 nan 0.000 0.425 211 V N 3.106 122.863 119.914 -0.262 0.000 2.459 211 V HA 0.481 4.369 4.120 -0.386 0.000 0.295 211 V C -0.146 175.893 176.094 -0.091 0.000 1.029 211 V CA -0.376 61.837 62.300 -0.145 0.000 0.874 211 V CB 2.130 33.885 31.823 -0.112 0.000 0.985 211 V HN 0.463 nan 8.190 nan 0.000 0.438 212 I N 4.171 124.746 120.570 0.008 0.000 2.389 212 I HA 0.556 4.495 4.170 -0.386 0.000 0.288 212 I C -0.229 175.964 176.117 0.126 0.000 0.999 212 I CA -0.309 61.030 61.300 0.064 0.000 1.129 212 I CB 1.721 39.779 38.000 0.098 0.000 1.288 212 I HN 0.639 nan 8.210 nan 0.000 0.444 213 E N 5.515 125.789 120.200 0.124 0.000 2.272 213 E HA 0.239 4.357 4.350 -0.386 0.000 0.269 213 E C -1.078 175.594 176.600 0.120 0.000 0.877 213 E CA -0.780 55.705 56.400 0.141 0.000 0.755 213 E CB 2.107 31.878 29.700 0.118 0.000 1.192 213 E HN 0.560 nan 8.360 nan 0.000 0.422 214 Q N 2.478 122.315 119.800 0.063 0.000 2.286 214 Q HA 0.303 4.412 4.340 -0.386 0.000 0.267 214 Q C -0.347 175.679 176.000 0.044 0.000 1.028 214 Q CA -0.154 55.661 55.803 0.021 0.000 0.901 214 Q CB 0.747 29.466 28.738 -0.032 0.000 1.183 214 Q HN 0.636 nan 8.270 nan 0.000 0.392 215 G N 1.967 110.857 108.800 0.150 0.000 2.425 215 G HA2 0.518 4.247 3.960 -0.386 0.000 0.302 215 G HA3 0.518 4.247 3.960 -0.386 0.000 0.302 215 G C -0.919 173.976 174.900 -0.009 0.000 1.159 215 G CA -0.265 44.945 45.100 0.183 0.000 0.865 215 G HN 0.743 nan 8.290 nan 0.000 0.515 216 V N -1.046 118.753 119.914 -0.192 0.000 2.777 216 V HA 0.497 4.386 4.120 -0.386 0.000 0.306 216 V C -0.963 174.981 176.094 -0.251 0.000 1.112 216 V CA -1.648 60.533 62.300 -0.199 0.000 0.917 216 V CB 1.728 33.404 31.823 -0.245 0.000 1.018 216 V HN 0.540 nan 8.190 nan 0.000 0.426 217 N N 2.955 121.596 118.700 -0.099 0.000 2.475 217 N HA 0.774 5.282 4.740 -0.386 0.000 0.267 217 N C 0.007 175.468 175.510 -0.082 0.000 1.169 217 N CA 0.694 53.697 53.050 -0.080 0.000 0.947 217 N CB 1.620 40.117 38.487 0.017 0.000 1.061 217 N HN 1.352 nan 8.380 nan 0.000 0.466 218 A N 2.155 124.921 122.820 -0.090 0.000 2.586 218 A HA 0.477 4.566 4.320 -0.386 0.000 0.290 218 A C -0.496 177.144 177.584 0.093 0.000 1.086 218 A CA -0.803 51.244 52.037 0.017 0.000 0.665 218 A CB 1.263 20.297 19.000 0.056 0.000 1.279 218 A HN 0.533 nan 8.150 nan 0.000 0.423 219 R N 0.345 120.918 120.500 0.122 0.000 2.590 219 R HA 0.263 4.372 4.340 -0.386 0.000 0.274 219 R C -0.491 175.938 176.300 0.215 0.000 1.061 219 R CA 0.027 56.203 56.100 0.126 0.000 1.081 219 R CB 0.554 30.906 30.300 0.087 0.000 0.984 219 R HN 0.711 nan 8.270 nan 0.000 0.448 220 E N 3.712 124.009 120.200 0.161 0.000 2.109 220 E HA 0.221 4.339 4.350 -0.386 0.000 0.278 220 E C -0.981 175.671 176.600 0.086 0.000 0.954 220 E CA -0.379 56.105 56.400 0.140 0.000 0.779 220 E CB 0.629 30.384 29.700 0.093 0.000 1.093 220 E HN 0.301 nan 8.360 nan 0.000 0.401 221 I N 3.794 124.425 120.570 0.102 0.000 2.465 221 I HA 0.393 4.332 4.170 -0.386 0.000 0.291 221 I C -0.217 176.003 176.117 0.171 0.000 1.014 221 I CA -0.761 60.601 61.300 0.104 0.000 1.093 221 I CB 1.665 39.712 38.000 0.079 0.000 1.267 221 I HN 0.657 nan 8.210 nan 0.000 0.431 222 E N 3.987 124.260 120.200 0.122 0.000 2.256 222 E HA 0.707 4.826 4.350 -0.386 0.000 0.267 222 E C -1.304 175.362 176.600 0.110 0.000 0.892 222 E CA -0.657 55.823 56.400 0.134 0.000 0.775 222 E CB 3.168 32.914 29.700 0.075 0.000 1.207 222 E HN 0.264 nan 8.360 nan 0.000 0.420 223 V N 1.483 121.485 119.914 0.147 0.000 2.638 223 V HA 0.673 4.561 4.120 -0.386 0.000 0.306 223 V C -0.610 175.510 176.094 0.043 0.000 1.052 223 V CA -0.899 61.437 62.300 0.060 0.000 0.885 223 V CB 1.755 33.656 31.823 0.131 0.000 0.999 223 V HN 0.797 nan 8.190 nan 0.000 0.424 224 A N 3.663 126.397 122.820 -0.143 0.000 2.301 224 A HA 0.872 4.961 4.320 -0.386 0.000 0.312 224 A C -0.568 177.044 177.584 0.047 0.000 1.182 224 A CA -0.527 51.434 52.037 -0.126 0.000 0.826 224 A CB 1.531 20.058 19.000 -0.789 0.000 1.134 224 A HN 1.359 nan 8.150 nan 0.000 0.501 225 V N 3.662 123.830 119.914 0.424 0.000 2.789 225 V HA 0.834 4.723 4.120 -0.386 0.000 0.311 225 V C -1.746 174.654 176.094 0.511 0.000 1.073 225 V CA -0.712 61.819 62.300 0.385 0.000 0.921 225 V CB 1.708 33.594 31.823 0.105 0.000 1.009 225 V HN 1.149 nan 8.190 nan 0.000 0.426 226 L N 5.893 127.310 121.223 0.324 0.000 2.436 226 L HA 1.111 5.220 4.340 -0.386 0.000 0.268 226 L C -0.172 176.667 176.870 -0.052 0.000 0.974 226 L CA 1.035 55.967 54.840 0.153 0.000 0.826 226 L CB 1.690 43.661 42.059 -0.145 0.000 1.291 226 L HN 1.488 nan 8.230 nan 0.000 0.406 227 G N 3.045 111.838 108.800 -0.011 0.000 2.369 227 G HA2 0.078 3.807 3.960 -0.386 0.000 0.307 227 G HA3 0.078 3.807 3.960 -0.386 0.000 0.307 227 G C -0.976 173.996 174.900 0.121 0.000 1.327 227 G CA -0.155 44.933 45.100 -0.021 0.000 0.963 227 G HN 0.628 nan 8.290 nan 0.000 0.590 228 N N -0.763 117.995 118.700 0.096 0.000 3.048 228 N HA 0.176 4.685 4.740 -0.386 0.000 0.225 228 N C 0.926 176.475 175.510 0.065 0.000 1.103 228 N CA 0.768 53.897 53.050 0.130 0.000 1.182 228 N CB 0.164 38.676 38.487 0.042 0.000 1.553 228 N HN 0.439 nan 8.380 nan 0.000 0.584 229 D N -0.621 119.701 120.400 -0.131 0.000 2.346 229 D HA 0.082 4.491 4.640 -0.386 0.000 0.206 229 D C -0.163 175.691 176.300 -0.743 0.000 1.001 229 D CA 0.568 54.297 54.000 -0.453 0.000 0.871 229 D CB 0.336 40.692 40.800 -0.741 0.000 0.943 229 D HN 0.349 nan 8.370 nan 0.000 0.518 230 Y N 1.036 121.340 120.300 0.005 0.000 2.473 230 Y HA 0.263 4.579 4.550 -0.390 0.000 0.345 230 Y C -2.072 173.782 175.900 -0.076 0.000 0.932 230 Y CA -1.908 56.176 58.100 -0.027 0.000 1.124 230 Y CB 0.767 39.217 38.460 -0.018 0.000 1.162 230 Y HN -0.148 nan 8.280 nan 0.000 0.629 231 P HA 0.105 nan 4.420 nan 0.000 0.272 231 P C -0.327 176.898 177.300 -0.124 0.000 1.230 231 P CA 0.118 63.072 63.100 -0.243 0.000 0.788 231 P CB 1.559 32.800 31.700 -0.766 0.000 0.949 232 E N -0.042 120.130 120.200 -0.047 0.000 2.248 232 E HA 0.588 4.707 4.350 -0.386 0.000 0.267 232 E C -0.748 175.939 176.600 0.146 0.000 0.877 232 E CA -0.890 55.554 56.400 0.073 0.000 0.759 232 E CB 2.783 32.598 29.700 0.191 0.000 1.182 232 E HN 0.533 nan 8.360 nan 0.000 0.418 233 A N 1.678 124.486 122.820 -0.021 0.000 2.325 233 A HA 0.627 4.716 4.320 -0.386 0.000 0.333 233 A C 0.329 177.645 177.584 -0.448 0.000 1.155 233 A CA -0.566 51.376 52.037 -0.158 0.000 0.814 233 A CB 0.717 19.625 19.000 -0.152 0.000 1.206 233 A HN 0.605 nan 8.150 nan 0.000 0.482 234 T N -1.134 113.013 114.554 -0.679 0.000 2.816 234 T HA 0.431 4.549 4.350 -0.386 0.000 0.282 234 T C -0.009 174.342 174.700 -0.581 0.000 0.993 234 T CA -0.436 61.154 62.100 -0.850 0.000 0.994 234 T CB 0.235 68.487 68.868 -1.028 0.000 1.025 234 T HN 0.525 nan 8.240 nan 0.000 0.529 235 W N 2.132 123.260 121.300 -0.287 0.000 2.187 235 W HA 0.291 4.695 4.660 -0.426 0.000 0.348 235 W C -1.734 174.666 176.519 -0.199 0.000 1.282 235 W CA -1.708 55.518 57.345 -0.198 0.000 1.271 235 W CB 0.059 29.425 29.460 -0.156 0.000 1.170 235 W HN 0.546 nan 8.180 nan 0.000 0.583 236 P HA 0.270 nan 4.420 nan 0.000 0.274 236 P C -0.198 177.117 177.300 0.024 0.000 1.237 236 P CA -0.090 63.031 63.100 0.035 0.000 0.793 236 P CB 1.111 32.819 31.700 0.014 0.000 0.977 237 G N -0.279 108.524 108.800 0.005 0.000 2.658 237 G HA2 0.581 4.309 3.960 -0.386 0.000 0.292 237 G HA3 0.581 4.309 3.960 -0.386 0.000 0.292 237 G C -1.692 173.215 174.900 0.013 0.000 1.320 237 G CA -0.523 44.577 45.100 0.000 0.000 0.933 237 G HN 0.572 nan 8.290 nan 0.000 0.476 238 E N -0.427 119.777 120.200 0.007 0.000 2.356 238 E HA 0.456 4.574 4.350 -0.386 0.000 0.275 238 E C -1.114 175.490 176.600 0.007 0.000 0.904 238 E CA -0.697 55.711 56.400 0.014 0.000 0.757 238 E CB 2.762 32.468 29.700 0.011 0.000 1.232 238 E HN 0.270 nan 8.360 nan 0.000 0.442 239 V N 3.313 123.233 119.914 0.009 0.000 2.479 239 V HA 0.056 3.945 4.120 -0.386 0.000 0.281 239 V C 0.154 176.247 176.094 -0.001 0.000 1.031 239 V CA -0.337 61.965 62.300 0.002 0.000 1.038 239 V CB 0.999 32.822 31.823 0.001 0.000 0.981 239 V HN 0.465 nan 8.190 nan 0.000 0.478 240 V N 7.449 127.360 119.914 -0.005 0.000 2.450 240 V HA 0.279 4.168 4.120 -0.386 0.000 0.281 240 V C 0.260 176.354 176.094 -0.000 0.000 1.019 240 V CA 0.154 62.451 62.300 -0.004 0.000 1.062 240 V CB -0.090 31.727 31.823 -0.009 0.000 0.979 240 V HN 1.080 nan 8.190 nan 0.000 0.477 241 K N 2.637 123.039 120.400 0.004 0.000 2.610 241 K HA 0.459 4.547 4.320 -0.386 0.000 0.278 241 K C -0.668 175.945 176.600 0.022 0.000 0.964 241 K CA -0.934 55.361 56.287 0.014 0.000 0.859 241 K CB 1.493 33.998 32.500 0.007 0.000 1.434 241 K HN 0.141 nan 8.250 nan 0.000 0.410 242 D N 0.313 120.736 120.400 0.038 0.000 2.289 242 D HA 0.039 4.448 4.640 -0.386 0.000 0.207 242 D C 0.152 176.488 176.300 0.060 0.000 0.966 242 D CA 0.886 54.912 54.000 0.043 0.000 0.868 242 D CB 0.395 41.222 40.800 0.044 0.000 0.943 242 D HN 0.259 nan 8.370 nan 0.000 0.514 243 V N -0.088 119.878 119.914 0.085 0.000 2.876 243 V HA 0.598 4.487 4.120 -0.386 0.000 0.312 243 V C 0.508 176.638 176.094 0.059 0.000 1.085 243 V CA -0.701 61.676 62.300 0.128 0.000 0.945 243 V CB 2.024 33.997 31.823 0.251 0.000 1.017 243 V HN -0.061 nan 8.190 nan 0.000 0.428 244 A N 3.299 126.141 122.820 0.037 0.000 2.229 244 A HA 0.427 4.516 4.320 -0.386 0.000 0.211 244 A C 0.870 178.350 177.584 -0.174 0.000 1.193 244 A CA -0.042 51.944 52.037 -0.085 0.000 0.879 244 A CB -0.240 18.751 19.000 -0.015 0.000 0.911 244 A HN 1.212 nan 8.150 nan 0.000 0.492 258 Q N 3.773 123.551 119.800 -0.036 0.000 2.286 258 Q HA 0.644 4.753 4.340 -0.386 0.000 0.257 258 Q C -1.401 174.585 176.000 -0.024 0.000 0.941 258 Q CA -0.533 55.246 55.803 -0.040 0.000 0.912 258 Q CB 1.341 30.057 28.738 -0.037 0.000 1.192 258 Q HN 0.567 nan 8.270 nan 0.000 0.410 259 L N 2.806 124.016 121.223 -0.023 0.000 2.322 259 L HA 0.420 4.529 4.340 -0.386 0.000 0.269 259 L C -0.559 176.300 176.870 -0.018 0.000 1.012 259 L CA -0.435 54.397 54.840 -0.013 0.000 0.815 259 L CB 1.508 43.563 42.059 -0.007 0.000 1.295 259 L HN 0.643 nan 8.230 nan 0.000 0.438 260 Q N 2.097 121.888 119.800 -0.016 0.000 2.357 260 Q HA 0.698 4.806 4.340 -0.386 0.000 0.266 260 Q C -1.666 174.321 176.000 -0.023 0.000 1.021 260 Q CA 0.164 55.954 55.803 -0.022 0.000 0.784 260 Q CB 0.974 29.699 28.738 -0.022 0.000 1.243 260 Q HN 0.537 nan 8.270 nan 0.000 0.465 261 I N 6.633 127.187 120.570 -0.027 0.000 2.500 261 I HA 0.414 4.352 4.170 -0.386 0.000 0.286 261 I C -2.168 173.926 176.117 -0.038 0.000 1.063 261 I CA -2.031 59.254 61.300 -0.026 0.000 1.062 261 I CB 2.184 40.171 38.000 -0.022 0.000 1.223 261 I HN 0.614 nan 8.210 nan 0.000 0.435 262 P HA 0.269 nan 4.420 nan 0.000 0.274 262 P C -0.336 176.930 177.300 -0.057 0.000 1.237 262 P CA -0.342 62.725 63.100 -0.054 0.000 0.793 262 P CB 0.998 32.605 31.700 -0.155 0.000 0.977 263 A N 1.277 124.076 122.820 -0.035 0.000 2.466 263 A HA 0.037 4.126 4.320 -0.386 0.000 0.238 263 A C 0.496 178.048 177.584 -0.054 0.000 1.074 263 A CA -0.070 51.947 52.037 -0.033 0.000 0.774 263 A CB -0.466 18.524 19.000 -0.016 0.000 1.015 263 A HN 0.563 nan 8.150 nan 0.000 0.498 264 D N 1.116 121.489 120.400 -0.044 0.000 2.551 264 D HA 0.426 4.835 4.640 -0.386 0.000 0.223 264 D C -0.676 175.597 176.300 -0.046 0.000 1.144 264 D CA 0.563 54.533 54.000 -0.050 0.000 1.025 264 D CB -0.866 39.913 40.800 -0.036 0.000 1.085 264 D HN 0.376 nan 8.370 nan 0.000 0.506 265 L N 1.636 122.822 121.223 -0.061 0.000 2.424 265 L HA 0.354 4.463 4.340 -0.386 0.000 0.258 265 L C -0.215 176.611 176.870 -0.073 0.000 0.995 265 L CA -1.341 53.465 54.840 -0.057 0.000 0.821 265 L CB 2.106 44.134 42.059 -0.053 0.000 1.383 265 L HN 0.024 nan 8.230 nan 0.000 0.410 266 D N 0.528 120.891 120.400 -0.062 0.000 2.419 266 D HA -0.012 4.396 4.640 -0.386 0.000 0.236 266 D C 0.722 176.978 176.300 -0.072 0.000 1.165 266 D CA -0.072 53.889 54.000 -0.065 0.000 0.882 266 D CB 0.859 41.630 40.800 -0.049 0.000 1.201 266 D HN 0.505 nan 8.370 nan 0.000 0.443 267 E N 0.942 121.091 120.200 -0.084 0.000 2.051 267 E HA -0.226 3.893 4.350 -0.386 0.000 0.192 267 E C 1.283 177.872 176.600 -0.019 0.000 0.991 267 E CA 1.533 57.880 56.400 -0.088 0.000 0.799 267 E CB -0.183 29.455 29.700 -0.103 0.000 0.748 267 E HN 0.638 nan 8.360 nan 0.000 0.449 268 D N -1.197 119.190 120.400 -0.021 0.000 2.123 268 D HA -0.142 4.267 4.640 -0.386 0.000 0.196 268 D C 1.803 178.091 176.300 -0.019 0.000 0.992 268 D CA 1.615 55.609 54.000 -0.009 0.000 0.833 268 D CB 0.098 40.886 40.800 -0.020 0.000 0.954 268 D HN 0.120 nan 8.370 nan 0.000 0.455 269 V N 0.314 120.205 119.914 -0.039 0.000 2.407 269 V HA -0.248 3.640 4.120 -0.386 0.000 0.248 269 V C 2.447 178.501 176.094 -0.066 0.000 1.055 269 V CA 1.756 64.016 62.300 -0.066 0.000 1.049 269 V CB -0.635 31.145 31.823 -0.071 0.000 0.662 269 V HN 0.329 nan 8.190 nan 0.000 0.455 270 Q N -0.421 119.375 119.800 -0.008 0.000 2.084 270 Q HA -0.145 3.963 4.340 -0.386 0.000 0.202 270 Q C 2.336 178.414 176.000 0.130 0.000 0.978 270 Q CA 1.508 57.361 55.803 0.083 0.000 0.844 270 Q CB -0.232 28.614 28.738 0.179 0.000 0.898 270 Q HN 0.551 nan 8.270 nan 0.000 0.426 271 L N -0.037 121.277 121.223 0.152 0.000 2.017 271 L HA -0.180 3.929 4.340 -0.386 0.000 0.208 271 L C 2.499 179.350 176.870 -0.031 0.000 1.073 271 L CA 1.295 56.189 54.840 0.089 0.000 0.745 271 L CB -0.809 41.312 42.059 0.104 0.000 0.894 271 L HN 0.222 nan 8.230 nan 0.000 0.432 272 T N 0.565 115.087 114.554 -0.054 0.000 2.665 272 T HA -0.225 3.893 4.350 -0.386 0.000 0.268 272 T C 1.967 176.563 174.700 -0.172 0.000 1.035 272 T CA 1.510 63.550 62.100 -0.100 0.000 1.151 272 T CB -0.375 68.427 68.868 -0.109 0.000 0.862 272 T HN 0.185 nan 8.240 nan 0.000 0.438 273 L N 0.202 121.270 121.223 -0.260 0.000 2.042 273 L HA -0.124 3.985 4.340 -0.386 0.000 0.210 273 L C 2.947 179.666 176.870 -0.251 0.000 1.076 273 L CA 1.462 56.022 54.840 -0.466 0.000 0.749 273 L CB -0.505 41.227 42.059 -0.544 0.000 0.893 273 L HN 0.176 nan 8.230 nan 0.000 0.432 274 R N -0.141 120.262 120.500 -0.163 0.000 2.096 274 R HA -0.167 3.941 4.340 -0.386 0.000 0.240 274 R C 2.123 178.365 176.300 -0.097 0.000 1.139 274 R CA 1.630 57.639 56.100 -0.152 0.000 0.952 274 R CB -0.404 29.742 30.300 -0.257 0.000 0.854 274 R HN 0.459 nan 8.270 nan 0.000 0.436 275 N N 0.229 118.878 118.700 -0.085 0.000 2.216 275 N HA -0.067 4.441 4.740 -0.386 0.000 0.183 275 N C 1.807 177.316 175.510 -0.002 0.000 1.017 275 N CA 1.071 54.094 53.050 -0.045 0.000 0.861 275 N CB -0.015 38.447 38.487 -0.042 0.000 0.986 275 N HN 0.237 nan 8.380 nan 0.000 0.428 276 M N 0.652 120.251 119.600 -0.002 0.000 2.159 276 M HA -0.101 4.148 4.480 -0.386 0.000 0.263 276 M C 2.240 178.648 176.300 0.179 0.000 1.063 276 M CA 1.194 56.544 55.300 0.083 0.000 1.110 276 M CB -0.214 32.438 32.600 0.088 0.000 1.374 276 M HN 0.113 nan 8.290 nan 0.000 0.411 277 A N 0.586 123.548 122.820 0.237 0.000 1.902 277 A HA -0.139 3.949 4.320 -0.386 0.000 0.217 277 A C 2.061 179.733 177.584 0.146 0.000 1.181 277 A CA 1.387 53.555 52.037 0.218 0.000 0.623 277 A CB -0.914 18.209 19.000 0.205 0.000 0.818 277 A HN 0.462 nan 8.150 nan 0.000 0.443 278 L N -0.596 120.676 121.223 0.081 0.000 2.046 278 L HA -0.182 3.926 4.340 -0.386 0.000 0.208 278 L C 2.625 179.580 176.870 0.141 0.000 1.077 278 L CA 1.324 56.203 54.840 0.067 0.000 0.747 278 L CB -0.618 41.443 42.059 0.003 0.000 0.896 278 L HN 0.352 nan 8.230 nan 0.000 0.432 279 E N 0.301 120.565 120.200 0.106 0.000 2.110 279 E HA -0.185 3.933 4.350 -0.386 0.000 0.193 279 E C 2.291 178.973 176.600 0.137 0.000 0.988 279 E CA 1.369 57.835 56.400 0.110 0.000 0.804 279 E CB -0.141 29.601 29.700 0.070 0.000 0.745 279 E HN 0.490 nan 8.360 nan 0.000 0.458 280 A N 0.705 123.583 122.820 0.096 0.000 1.929 280 A HA -0.128 3.961 4.320 -0.386 0.000 0.216 280 A C 2.061 179.790 177.584 0.242 0.000 1.176 280 A CA 0.839 52.918 52.037 0.071 0.000 0.628 280 A CB -0.806 18.066 19.000 -0.214 0.000 0.816 280 A HN 0.269 nan 8.150 nan 0.000 0.444 281 F N 0.877 120.879 119.950 0.087 0.000 2.091 281 F HA -0.247 4.051 4.527 -0.381 0.000 0.299 281 F C 2.185 178.036 175.800 0.085 0.000 1.103 281 F CA 2.366 60.422 58.000 0.093 0.000 1.228 281 F CB -0.028 39.023 39.000 0.086 0.000 0.984 281 F HN 0.130 nan 8.300 nan 0.000 0.477 282 K N -0.068 120.533 120.400 0.336 0.000 2.155 282 K HA -0.018 4.071 4.320 -0.386 0.000 0.203 282 K C 2.243 178.920 176.600 0.127 0.000 1.052 282 K CA 0.882 57.294 56.287 0.208 0.000 0.948 282 K CB -0.413 32.202 32.500 0.192 0.000 0.728 282 K HN 0.332 nan 8.250 nan 0.000 0.448 283 A N 1.335 124.259 122.820 0.174 0.000 1.933 283 A HA -0.133 3.955 4.320 -0.386 0.000 0.218 283 A C 2.046 179.691 177.584 0.102 0.000 1.175 283 A CA 2.032 54.182 52.037 0.189 0.000 0.628 283 A CB -0.759 18.443 19.000 0.337 0.000 0.814 283 A HN 0.423 nan 8.150 nan 0.000 0.444 284 T N -3.790 110.802 114.554 0.063 0.000 3.163 284 T HA 0.260 4.378 4.350 -0.386 0.000 0.252 284 T C 0.213 174.852 174.700 -0.102 0.000 1.056 284 T CA 0.467 62.543 62.100 -0.040 0.000 0.947 284 T CB -0.092 68.746 68.868 -0.050 0.000 1.016 284 T HN 0.341 nan 8.240 nan 0.000 0.554 285 D N 0.728 121.072 120.400 -0.094 0.000 2.704 285 D HA -0.157 4.252 4.640 -0.386 0.000 0.232 285 D C -0.063 176.083 176.300 -0.258 0.000 1.183 285 D CA -0.048 53.874 54.000 -0.130 0.000 0.647 285 D CB -1.961 38.798 40.800 -0.069 0.000 1.013 285 D HN 0.605 nan 8.370 nan 0.000 0.415 286 C N 0.165 119.141 119.300 -0.540 0.000 2.745 286 C HA 0.442 4.671 4.460 -0.386 0.000 0.387 286 C C 1.090 175.720 174.990 -0.601 0.000 1.312 286 C CA -0.233 58.321 59.018 -0.773 0.000 2.204 286 C CB 0.773 27.559 27.740 -1.590 0.000 2.686 286 C HN 0.497 nan 8.230 nan 0.000 0.705 287 S N -0.294 115.228 115.700 -0.297 0.000 2.549 287 S HA 0.679 4.918 4.470 -0.386 0.000 0.280 287 S C 0.644 175.275 174.600 0.052 0.000 1.109 287 S CA 0.375 58.557 58.200 -0.030 0.000 0.905 287 S CB 1.707 64.876 63.200 -0.053 0.000 1.081 287 S HN 1.494 nan 8.310 nan 0.000 0.477 288 G N 1.605 110.499 108.800 0.156 0.000 4.655 288 G HA2 -0.231 3.497 3.960 -0.386 0.000 0.220 288 G HA3 -0.231 3.497 3.960 -0.386 0.000 0.220 288 G C -0.197 174.837 174.900 0.222 0.000 1.403 288 G CA 0.636 45.792 45.100 0.093 0.000 0.931 288 G HN 1.503 nan 8.290 nan 0.000 0.654 289 L N -3.455 117.941 121.223 0.289 0.000 2.671 289 L HA 0.968 5.077 4.340 -0.386 0.000 0.259 289 L C -0.956 176.161 176.870 0.411 0.000 1.021 289 L CA -1.195 53.887 54.840 0.403 0.000 0.871 289 L CB 1.994 44.123 42.059 0.117 0.000 1.472 289 L HN 1.004 nan 8.230 nan 0.000 0.410 290 V N 0.425 120.652 119.914 0.522 0.000 3.204 290 V HA 0.586 4.475 4.120 -0.386 0.000 0.298 290 V C -1.401 174.951 176.094 0.430 0.000 1.328 290 V CA -0.535 61.968 62.300 0.339 0.000 1.035 290 V CB 2.882 34.885 31.823 0.300 0.000 1.095 290 V HN 0.943 nan 8.190 nan 0.000 0.442 291 R N 2.527 123.208 120.500 0.301 0.000 2.387 291 R HA 0.819 4.928 4.340 -0.386 0.000 0.314 291 R C -0.597 175.778 176.300 0.126 0.000 0.958 291 R CA -0.096 56.185 56.100 0.302 0.000 0.846 291 R CB 1.621 32.113 30.300 0.320 0.000 1.147 291 R HN 0.929 nan 8.270 nan 0.000 0.447 292 A N 3.997 126.854 122.820 0.062 0.000 2.276 292 A HA 0.374 4.463 4.320 -0.386 0.000 0.316 292 A C -1.235 176.154 177.584 -0.325 0.000 1.229 292 A CA -0.725 51.193 52.037 -0.198 0.000 0.851 292 A CB 0.920 19.791 19.000 -0.214 0.000 1.165 292 A HN 0.691 nan 8.150 nan 0.000 0.513 293 D N 1.784 121.884 120.400 -0.499 0.000 2.408 293 D HA 0.617 5.026 4.640 -0.386 0.000 0.243 293 D C -0.964 174.980 176.300 -0.594 0.000 1.075 293 D CA 0.382 54.170 54.000 -0.353 0.000 0.832 293 D CB 1.131 41.786 40.800 -0.241 0.000 1.162 293 D HN 0.305 nan 8.370 nan 0.000 0.515 294 F N 0.776 120.580 119.950 -0.242 0.000 2.556 294 F HA 0.541 4.818 4.527 -0.417 0.000 0.327 294 F C 0.118 175.725 175.800 -0.321 0.000 1.059 294 F CA -1.054 56.790 58.000 -0.260 0.000 0.953 294 F CB 1.242 40.174 39.000 -0.115 0.000 1.227 294 F HN 0.125 nan 8.300 nan 0.000 0.478 295 F N 0.913 121.027 119.950 0.272 0.000 2.422 295 F HA 0.672 4.974 4.527 -0.376 0.000 0.333 295 F C -0.410 175.506 175.800 0.192 0.000 1.095 295 F CA -1.075 57.047 58.000 0.205 0.000 1.038 295 F CB 1.601 40.728 39.000 0.212 0.000 1.156 295 F HN -0.061 nan 8.300 nan 0.000 0.483 296 V N 1.753 121.859 119.914 0.320 0.000 2.482 296 V HA 0.305 4.193 4.120 -0.386 0.000 0.295 296 V C 0.023 176.207 176.094 0.149 0.000 1.026 296 V CA -0.927 61.468 62.300 0.158 0.000 0.856 296 V CB 1.686 33.543 31.823 0.057 0.000 1.001 296 V HN 0.900 nan 8.190 nan 0.000 0.424 297 T N 0.942 115.578 114.554 0.137 0.000 2.754 297 T HA 0.249 4.367 4.350 -0.386 0.000 0.286 297 T C 1.174 175.911 174.700 0.063 0.000 0.997 297 T CA 0.040 62.207 62.100 0.112 0.000 0.982 297 T CB 1.023 69.971 68.868 0.133 0.000 1.027 297 T HN 0.704 nan 8.240 nan 0.000 0.529 298 E N 0.789 121.021 120.200 0.053 0.000 2.209 298 E HA -0.114 4.005 4.350 -0.386 0.000 0.196 298 E C 1.056 177.671 176.600 0.025 0.000 0.993 298 E CA 1.378 57.799 56.400 0.035 0.000 0.819 298 E CB -0.567 29.153 29.700 0.032 0.000 0.745 298 E HN 0.853 nan 8.360 nan 0.000 0.477 299 D N -0.046 120.371 120.400 0.029 0.000 2.460 299 D HA 0.043 4.452 4.640 -0.386 0.000 0.229 299 D C -0.347 175.955 176.300 0.003 0.000 1.170 299 D CA -0.500 53.510 54.000 0.017 0.000 0.827 299 D CB -0.463 40.351 40.800 0.023 0.000 0.973 299 D HN -0.054 nan 8.370 nan 0.000 0.496 300 N N 0.202 118.901 118.700 -0.001 0.000 2.782 300 N HA -0.189 4.320 4.740 -0.386 0.000 0.251 300 N C -0.723 174.751 175.510 -0.059 0.000 1.101 300 N CA 0.543 53.577 53.050 -0.027 0.000 0.764 300 N CB -1.648 36.818 38.487 -0.036 0.000 1.122 300 N HN 0.562 nan 8.380 nan 0.000 0.561 301 Q N 0.187 119.955 119.800 -0.054 0.000 2.313 301 Q HA 0.448 4.557 4.340 -0.386 0.000 0.266 301 Q C 0.352 176.182 176.000 -0.284 0.000 0.989 301 Q CA 0.347 56.050 55.803 -0.167 0.000 0.890 301 Q CB 0.875 29.558 28.738 -0.092 0.000 1.200 301 Q HN 0.326 nan 8.270 nan 0.000 0.396 302 I N 2.941 123.258 120.570 -0.422 0.000 2.377 302 I HA 0.331 4.270 4.170 -0.386 0.000 0.293 302 I C -0.963 174.821 176.117 -0.554 0.000 0.987 302 I CA -0.686 60.418 61.300 -0.326 0.000 1.185 302 I CB 0.783 38.655 38.000 -0.214 0.000 1.341 302 I HN 0.520 nan 8.210 nan 0.000 0.455 303 Y N 5.724 126.155 120.300 0.218 0.000 2.406 303 Y HA 0.489 4.808 4.550 -0.386 0.000 0.340 303 Y C -0.193 175.835 175.900 0.213 0.000 0.975 303 Y CA -0.802 57.433 58.100 0.225 0.000 1.056 303 Y CB 2.036 40.666 38.460 0.284 0.000 1.210 303 Y HN 0.416 nan 8.280 nan 0.000 0.448 304 I N 2.715 123.421 120.570 0.227 0.000 2.416 304 I HA 0.110 4.049 4.170 -0.386 0.000 0.288 304 I C 0.516 176.543 176.117 -0.149 0.000 1.051 304 I CA 0.226 61.425 61.300 -0.168 0.000 1.375 304 I CB 0.788 38.499 38.000 -0.482 0.000 1.407 304 I HN 0.838 nan 8.210 nan 0.000 0.516 305 N N 5.766 124.239 118.700 -0.379 0.000 2.245 305 N HA 0.001 4.509 4.740 -0.386 0.000 0.185 305 N C -0.491 174.926 175.510 -0.155 0.000 1.036 305 N CA 1.142 53.976 53.050 -0.361 0.000 0.857 305 N CB 0.302 38.225 38.487 -0.939 0.000 1.015 305 N HN 0.780 nan 8.380 nan 0.000 0.436 306 E N -2.298 117.790 120.200 -0.188 0.000 2.429 306 E HA 0.285 4.404 4.350 -0.386 0.000 0.280 306 E C -1.451 175.130 176.600 -0.032 0.000 1.068 306 E CA -0.944 55.460 56.400 0.007 0.000 0.837 306 E CB 0.871 30.544 29.700 -0.045 0.000 1.357 306 E HN 0.095 nan 8.360 nan 0.000 0.455 307 T N -0.187 114.451 114.554 0.141 0.000 2.929 307 T HA 0.463 4.582 4.350 -0.386 0.000 0.284 307 T C -0.232 174.495 174.700 0.044 0.000 1.014 307 T CA -0.952 61.199 62.100 0.084 0.000 1.051 307 T CB 1.064 70.045 68.868 0.189 0.000 1.028 307 T HN 0.444 nan 8.240 nan 0.000 0.485 308 N N 0.294 119.023 118.700 0.049 0.000 2.483 308 N HA 0.454 4.963 4.740 -0.386 0.000 0.267 308 N C 0.580 176.125 175.510 0.057 0.000 0.998 308 N CA -0.620 52.462 53.050 0.053 0.000 0.918 308 N CB 1.557 40.082 38.487 0.064 0.000 1.215 308 N HN 0.779 nan 8.380 nan 0.000 0.500 309 A N 3.673 126.516 122.820 0.038 0.000 2.067 309 A HA 0.100 4.189 4.320 -0.386 0.000 0.217 309 A C 0.660 178.251 177.584 0.012 0.000 1.156 309 A CA 0.939 52.984 52.037 0.013 0.000 0.683 309 A CB 0.008 19.000 19.000 -0.013 0.000 0.808 309 A HN 0.626 nan 8.150 nan 0.000 0.455 310 M N 1.028 120.662 119.600 0.057 0.000 2.353 310 M HA 0.267 4.516 4.480 -0.386 0.000 0.218 310 M C -3.124 173.189 176.300 0.022 0.000 1.044 310 M CA -1.627 53.694 55.300 0.034 0.000 0.615 310 M CB 0.756 33.435 32.600 0.132 0.000 1.531 310 M HN -0.008 nan 8.290 nan 0.000 0.378 311 P HA 0.256 nan 4.420 nan 0.000 0.276 311 P C 0.518 177.891 177.300 0.122 0.000 1.244 311 P CA 0.061 63.206 63.100 0.075 0.000 0.801 311 P CB 0.873 32.639 31.700 0.110 0.000 1.006 312 G N 0.365 109.247 108.800 0.137 0.000 2.321 312 G HA2 0.035 3.764 3.960 -0.386 0.000 0.237 312 G HA3 0.035 3.764 3.960 -0.386 0.000 0.237 312 G C -0.626 174.446 174.900 0.288 0.000 1.282 312 G CA -0.099 45.096 45.100 0.158 0.000 0.886 312 G HN 0.499 nan 8.290 nan 0.000 0.528 313 F N 1.557 121.544 119.950 0.061 0.000 2.837 313 F HA 0.230 4.521 4.527 -0.394 0.000 0.328 313 F C 1.458 177.301 175.800 0.072 0.000 1.173 313 F CA -0.168 57.898 58.000 0.109 0.000 1.160 313 F CB 0.242 39.300 39.000 0.097 0.000 1.115 313 F HN 0.655 nan 8.300 nan 0.000 0.512 314 T N -1.831 112.708 114.554 -0.025 0.000 2.766 314 T HA 0.392 4.510 4.350 -0.386 0.000 0.295 314 T C 1.639 176.007 174.700 -0.553 0.000 1.024 314 T CA 0.032 62.024 62.100 -0.181 0.000 1.018 314 T CB 1.419 70.215 68.868 -0.120 0.000 1.002 314 T HN 0.189 nan 8.240 nan 0.000 0.532 315 A N 0.254 122.570 122.820 -0.840 0.000 2.024 315 A HA 0.107 4.196 4.320 -0.386 0.000 0.220 315 A C 1.644 178.727 177.584 -0.834 0.000 1.164 315 A CA 0.981 52.240 52.037 -1.297 0.000 0.643 315 A CB -0.967 17.308 19.000 -1.209 0.000 0.806 315 A HN 0.843 nan 8.150 nan 0.000 0.451 316 F N -0.397 119.382 119.950 -0.286 0.000 2.639 316 F HA 0.206 4.497 4.527 -0.393 0.000 0.302 316 F C 0.859 176.587 175.800 -0.119 0.000 1.097 316 F CA -0.598 57.299 58.000 -0.172 0.000 1.294 316 F CB 0.370 39.303 39.000 -0.112 0.000 1.027 316 F HN -0.052 nan 8.300 nan 0.000 0.550 317 S N 0.823 116.523 115.700 0.000 0.000 2.614 317 S HA 0.057 4.295 4.470 -0.386 0.000 0.265 317 S C 1.214 175.849 174.600 0.059 0.000 1.303 317 S CA -0.575 57.653 58.200 0.046 0.000 1.000 317 S CB 1.184 64.419 63.200 0.057 0.000 0.935 317 S HN 0.267 nan 8.310 nan 0.000 0.551 318 M N 1.584 121.238 119.600 0.091 0.000 2.080 318 M HA -0.136 4.113 4.480 -0.386 0.000 0.260 318 M C 1.664 178.028 176.300 0.105 0.000 1.068 318 M CA 1.830 57.179 55.300 0.082 0.000 1.109 318 M CB -0.795 31.857 32.600 0.087 0.000 1.342 318 M HN 0.814 nan 8.290 nan 0.000 0.405 319 Y N 0.263 120.622 120.300 0.098 0.000 2.089 319 Y HA -0.113 4.260 4.550 -0.296 0.000 0.282 319 Y C -0.900 175.120 175.900 0.200 0.000 1.139 319 Y CA 2.184 60.392 58.100 0.180 0.000 1.123 319 Y CB -1.699 36.942 38.460 0.301 0.000 0.980 319 Y HN 0.225 nan 8.280 nan 0.000 0.493 320 P HA -0.207 nan 4.420 nan 0.000 0.216 320 P C 1.243 178.572 177.300 0.048 0.000 1.153 320 P CA 2.178 65.343 63.100 0.107 0.000 0.858 320 P CB -0.034 31.530 31.700 -0.227 0.000 0.789 321 K N -0.663 119.733 120.400 -0.006 0.000 2.147 321 K HA -0.048 4.041 4.320 -0.386 0.000 0.205 321 K C 2.119 178.695 176.600 -0.040 0.000 1.049 321 K CA 1.024 57.307 56.287 -0.007 0.000 0.936 321 K CB -0.995 31.506 32.500 0.003 0.000 0.722 321 K HN 0.267 nan 8.250 nan 0.000 0.446 322 L N -1.181 119.968 121.223 -0.123 0.000 2.046 322 L HA -0.165 3.943 4.340 -0.386 0.000 0.208 322 L C 2.281 178.926 176.870 -0.375 0.000 1.077 322 L CA 1.367 56.044 54.840 -0.271 0.000 0.747 322 L CB -0.388 41.431 42.059 -0.400 0.000 0.896 322 L HN 0.241 nan 8.230 nan 0.000 0.432 323 W N 0.153 121.372 121.300 -0.136 0.000 2.436 323 W HA -0.153 4.496 4.660 -0.018 0.000 0.284 323 W C 2.598 179.105 176.519 -0.020 0.000 1.225 323 W CA 0.955 58.249 57.345 -0.085 0.000 1.271 323 W CB -0.013 29.403 29.460 -0.074 0.000 1.114 323 W HN 0.174 nan 8.180 nan 0.000 0.559 324 E N 0.800 121.106 120.200 0.176 0.000 2.085 324 E HA -0.315 3.804 4.350 -0.386 0.000 0.194 324 E C 1.863 178.517 176.600 0.091 0.000 0.994 324 E CA 1.625 58.101 56.400 0.126 0.000 0.801 324 E CB -0.336 29.410 29.700 0.077 0.000 0.743 324 E HN 0.203 nan 8.360 nan 0.000 0.453 325 N N -0.450 118.279 118.700 0.047 0.000 2.364 325 N HA -0.133 4.376 4.740 -0.386 0.000 0.183 325 N C 1.325 176.885 175.510 0.084 0.000 1.022 325 N CA 1.091 54.169 53.050 0.047 0.000 0.883 325 N CB 0.069 38.569 38.487 0.021 0.000 0.965 325 N HN 0.156 nan 8.380 nan 0.000 0.438 326 M N -0.902 118.748 119.600 0.084 0.000 2.618 326 M HA 0.297 4.545 4.480 -0.386 0.000 0.240 326 M C 1.231 177.635 176.300 0.173 0.000 1.123 326 M CA 0.753 56.131 55.300 0.130 0.000 1.060 326 M CB -0.775 31.893 32.600 0.112 0.000 1.535 326 M HN 0.324 nan 8.290 nan 0.000 0.507 327 G N 1.451 110.343 108.800 0.155 0.000 2.144 327 G HA2 -0.195 3.534 3.960 -0.386 0.000 0.218 327 G HA3 -0.195 3.534 3.960 -0.386 0.000 0.218 327 G C -0.322 174.661 174.900 0.139 0.000 0.988 327 G CA -0.231 44.946 45.100 0.128 0.000 0.659 327 G HN 0.401 nan 8.290 nan 0.000 0.522 328 L N 2.777 124.118 121.223 0.196 0.000 2.294 328 L HA 0.740 4.849 4.340 -0.386 0.000 0.283 328 L C 0.861 177.826 176.870 0.159 0.000 1.015 328 L CA -0.159 54.779 54.840 0.163 0.000 0.831 328 L CB 1.318 43.485 42.059 0.181 0.000 1.217 328 L HN 0.517 nan 8.230 nan 0.000 0.420 329 S N 3.160 118.928 115.700 0.112 0.000 2.593 329 S HA 0.058 4.297 4.470 -0.386 0.000 0.269 329 S C 1.231 175.921 174.600 0.150 0.000 1.334 329 S CA -0.062 58.209 58.200 0.120 0.000 1.015 329 S CB 0.242 63.494 63.200 0.087 0.000 0.912 329 S HN 0.694 nan 8.310 nan 0.000 0.541 330 Y N 2.444 122.744 120.300 -0.001 0.000 2.114 330 Y HA -0.084 4.231 4.550 -0.391 0.000 0.282 330 Y C -0.999 174.886 175.900 -0.025 0.000 1.165 330 Y CA 1.807 59.879 58.100 -0.046 0.000 1.148 330 Y CB -1.266 37.126 38.460 -0.114 0.000 0.972 330 Y HN 0.548 nan 8.280 nan 0.000 0.504 331 P HA -0.145 nan 4.420 nan 0.000 0.217 331 P C 0.863 178.133 177.300 -0.050 0.000 1.150 331 P CA 2.102 65.135 63.100 -0.111 0.000 0.832 331 P CB -0.014 31.666 31.700 -0.033 0.000 0.787 332 E N -0.859 119.342 120.200 0.001 0.000 2.072 332 E HA -0.154 3.965 4.350 -0.386 0.000 0.191 332 E C 1.856 178.452 176.600 -0.008 0.000 0.985 332 E CA 0.619 57.024 56.400 0.009 0.000 0.801 332 E CB -0.699 29.014 29.700 0.021 0.000 0.750 332 E HN 0.084 nan 8.360 nan 0.000 0.452 333 L N 1.217 122.444 121.223 0.007 0.000 1.989 333 L HA -0.185 3.924 4.340 -0.386 0.000 0.211 333 L C 2.018 178.946 176.870 0.097 0.000 1.071 333 L CA 1.632 56.489 54.840 0.027 0.000 0.749 333 L CB -0.398 41.744 42.059 0.139 0.000 0.890 333 L HN 0.118 nan 8.230 nan 0.000 0.431 334 I N -0.870 119.742 120.570 0.069 0.000 2.163 334 I HA -0.354 3.585 4.170 -0.386 0.000 0.243 334 I C 2.250 178.399 176.117 0.054 0.000 1.085 334 I CA 1.934 63.306 61.300 0.120 0.000 1.347 334 I CB -0.747 37.190 38.000 -0.105 0.000 1.044 334 I HN 0.298 nan 8.210 nan 0.000 0.408 335 T N 0.117 114.670 114.554 -0.001 0.000 2.788 335 T HA -0.217 3.901 4.350 -0.386 0.000 0.268 335 T C 1.894 176.609 174.700 0.025 0.000 1.044 335 T CA 1.542 63.662 62.100 0.034 0.000 1.139 335 T CB -0.169 68.759 68.868 0.100 0.000 0.867 335 T HN 0.139 nan 8.240 nan 0.000 0.454 336 K N 1.405 121.801 120.400 -0.006 0.000 2.026 336 K HA 0.067 4.156 4.320 -0.386 0.000 0.208 336 K C 2.037 178.605 176.600 -0.054 0.000 1.048 336 K CA 1.293 57.555 56.287 -0.042 0.000 0.929 336 K CB -0.835 31.603 32.500 -0.104 0.000 0.713 336 K HN 0.302 nan 8.250 nan 0.000 0.439 337 L N 0.220 121.411 121.223 -0.052 0.000 2.079 337 L HA -0.147 3.961 4.340 -0.386 0.000 0.210 337 L C 2.369 179.129 176.870 -0.183 0.000 1.081 337 L CA 1.205 55.966 54.840 -0.133 0.000 0.752 337 L CB -0.336 41.615 42.059 -0.180 0.000 0.896 337 L HN 0.193 nan 8.230 nan 0.000 0.433 338 I N -0.826 119.675 120.570 -0.115 0.000 2.252 338 I HA -0.226 3.713 4.170 -0.386 0.000 0.245 338 I C 2.563 178.649 176.117 -0.053 0.000 1.102 338 I CA 0.935 62.178 61.300 -0.095 0.000 1.385 338 I CB -0.230 37.754 38.000 -0.027 0.000 1.064 338 I HN 0.226 nan 8.210 nan 0.000 0.414 339 E N 0.732 120.921 120.200 -0.019 0.000 2.106 339 E HA -0.148 3.970 4.350 -0.386 0.000 0.192 339 E C 2.332 178.915 176.600 -0.029 0.000 0.984 339 E CA 1.136 57.533 56.400 -0.004 0.000 0.806 339 E CB -0.283 29.421 29.700 0.008 0.000 0.750 339 E HN 0.478 nan 8.360 nan 0.000 0.458 340 L N 0.324 121.516 121.223 -0.052 0.000 2.083 340 L HA -0.144 3.964 4.340 -0.386 0.000 0.209 340 L C 2.512 179.329 176.870 -0.087 0.000 1.083 340 L CA 1.100 55.906 54.840 -0.056 0.000 0.752 340 L CB -0.534 41.490 42.059 -0.058 0.000 0.899 340 L HN 0.047 nan 8.230 nan 0.000 0.433 341 A N 0.396 123.134 122.820 -0.136 0.000 1.908 341 A HA -0.240 3.848 4.320 -0.386 0.000 0.218 341 A C 2.332 179.848 177.584 -0.113 0.000 1.181 341 A CA 1.890 53.818 52.037 -0.183 0.000 0.627 341 A CB -0.356 18.504 19.000 -0.234 0.000 0.818 341 A HN 0.350 nan 8.150 nan 0.000 0.445 342 K N -0.419 119.945 120.400 -0.060 0.000 2.103 342 K HA -0.101 3.988 4.320 -0.386 0.000 0.204 342 K C 1.971 178.583 176.600 0.019 0.000 1.052 342 K CA 1.401 57.687 56.287 -0.002 0.000 0.945 342 K CB -0.150 32.356 32.500 0.011 0.000 0.722 342 K HN 0.619 nan 8.250 nan 0.000 0.443 343 E N 0.641 120.838 120.200 -0.006 0.000 2.051 343 E HA -0.215 3.903 4.350 -0.386 0.000 0.192 343 E C 2.151 178.746 176.600 -0.008 0.000 0.991 343 E CA 1.030 57.430 56.400 -0.001 0.000 0.799 343 E CB -0.024 29.678 29.700 0.003 0.000 0.748 343 E HN 0.184 nan 8.360 nan 0.000 0.449 344 R N 0.341 120.824 120.500 -0.028 0.000 2.073 344 R HA -0.191 3.918 4.340 -0.386 0.000 0.234 344 R C 2.509 178.795 176.300 -0.024 0.000 1.134 344 R CA 1.693 57.765 56.100 -0.047 0.000 0.952 344 R CB -0.292 29.944 30.300 -0.108 0.000 0.850 344 R HN 0.310 nan 8.270 nan 0.000 0.433 345 H N 0.113 119.108 119.070 -0.126 0.000 2.357 345 H HA -0.106 4.218 4.556 -0.386 0.000 0.301 345 H C 1.817 177.116 175.328 -0.049 0.000 1.082 345 H CA 2.006 57.995 56.048 -0.097 0.000 1.342 345 H CB 0.192 29.894 29.762 -0.100 0.000 1.389 345 H HN 0.400 nan 8.280 nan 0.000 0.511 346 Q N 0.236 120.009 119.800 -0.046 0.000 2.061 346 Q HA -0.161 3.948 4.340 -0.386 0.000 0.204 346 Q C 2.004 177.947 176.000 -0.095 0.000 0.984 346 Q CA 1.780 57.528 55.803 -0.092 0.000 0.846 346 Q CB 0.045 28.766 28.738 -0.028 0.000 0.902 346 Q HN 0.508 nan 8.270 nan 0.000 0.421 347 D N 0.480 120.845 120.400 -0.057 0.000 2.116 347 D HA -0.203 4.206 4.640 -0.386 0.000 0.193 347 D C 1.643 177.910 176.300 -0.055 0.000 0.998 347 D CA 1.336 55.311 54.000 -0.042 0.000 0.836 347 D CB -0.251 40.535 40.800 -0.023 0.000 0.951 347 D HN 0.211 nan 8.370 nan 0.000 0.449 348 K N 0.634 120.986 120.400 -0.081 0.000 2.044 348 K HA -0.243 3.846 4.320 -0.386 0.000 0.210 348 K C 2.041 178.586 176.600 -0.091 0.000 1.049 348 K CA 1.527 57.768 56.287 -0.077 0.000 0.927 348 K CB -0.074 32.376 32.500 -0.082 0.000 0.713 348 K HN 0.160 nan 8.250 nan 0.000 0.443 349 Q N 0.119 119.815 119.800 -0.174 0.000 2.084 349 Q HA -0.165 3.943 4.340 -0.386 0.000 0.202 349 Q C 2.095 178.072 176.000 -0.039 0.000 0.978 349 Q CA 1.693 57.410 55.803 -0.142 0.000 0.844 349 Q CB 0.025 28.628 28.738 -0.225 0.000 0.898 349 Q HN 0.199 nan 8.270 nan 0.000 0.426 350 K N 0.564 120.938 120.400 -0.042 0.000 2.026 350 K HA -0.099 3.989 4.320 -0.386 0.000 0.208 350 K C 1.728 178.371 176.600 0.073 0.000 1.048 350 K CA 1.254 57.549 56.287 0.013 0.000 0.929 350 K CB -0.108 32.388 32.500 -0.008 0.000 0.713 350 K HN 0.126 nan 8.250 nan 0.000 0.439 351 N N 0.640 119.359 118.700 0.032 0.000 2.084 351 N HA -0.171 4.337 4.740 -0.386 0.000 0.190 351 N C 1.561 177.095 175.510 0.040 0.000 1.030 351 N CA 1.066 54.136 53.050 0.034 0.000 0.849 351 N CB -0.188 38.305 38.487 0.011 0.000 1.012 351 N HN 0.220 nan 8.380 nan 0.000 0.423 352 K N 0.092 120.513 120.400 0.035 0.000 2.063 352 K HA -0.222 3.867 4.320 -0.386 0.000 0.208 352 K C 2.096 178.735 176.600 0.064 0.000 1.048 352 K CA 1.126 57.435 56.287 0.037 0.000 0.928 352 K CB -0.313 32.205 32.500 0.030 0.000 0.713 352 K HN 0.178 nan 8.250 nan 0.000 0.442 353 Y N 1.635 121.919 120.300 -0.026 0.000 2.145 353 Y HA -0.216 4.102 4.550 -0.386 0.000 0.286 353 Y C 1.823 177.714 175.900 -0.015 0.000 1.145 353 Y CA 2.093 60.181 58.100 -0.020 0.000 1.148 353 Y CB 0.010 38.456 38.460 -0.023 0.000 0.981 353 Y HN 0.024 nan 8.280 nan 0.000 0.507 354 K N -0.087 120.332 120.400 0.032 0.000 2.097 354 K HA -0.097 3.991 4.320 -0.386 0.000 0.205 354 K C 2.015 178.554 176.600 -0.103 0.000 1.050 354 K CA 1.705 57.953 56.287 -0.066 0.000 0.938 354 K CB -0.211 32.310 32.500 0.035 0.000 0.718 354 K HN 0.341 nan 8.250 nan 0.000 0.442 355 I N 1.491 122.027 120.570 -0.057 0.000 2.072 355 I HA -0.309 3.629 4.170 -0.386 0.000 0.235 355 I C 1.651 177.722 176.117 -0.077 0.000 1.058 355 I CA 1.363 62.634 61.300 -0.049 0.000 1.320 355 I CB -0.362 37.625 38.000 -0.021 0.000 1.047 355 I HN 0.124 nan 8.210 nan 0.000 0.397 356 D N 0.695 121.046 120.400 -0.082 0.000 2.244 356 D HA -0.227 4.182 4.640 -0.386 0.000 0.197 356 D C 2.206 178.414 176.300 -0.155 0.000 1.006 356 D CA 1.403 55.343 54.000 -0.100 0.000 0.888 356 D CB -0.306 40.440 40.800 -0.090 0.000 0.912 356 D HN 0.357 nan 8.370 nan 0.000 0.452 357 R N 0.094 120.446 120.500 -0.246 0.000 2.276 357 R HA 0.156 4.265 4.340 -0.386 0.000 0.196 357 R C 1.032 177.238 176.300 -0.156 0.000 0.961 357 R CA -0.026 55.916 56.100 -0.264 0.000 1.024 357 R CB 0.335 30.351 30.300 -0.475 0.000 0.940 357 R HN -0.002 nan 8.270 nan 0.000 0.480 358 S N 0.000 115.630 115.700 -0.116 0.000 2.498 358 S HA 0.000 4.239 4.470 -0.386 0.000 0.327 358 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 358 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517