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 3gb6_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLCTLRQMLG EARKHKYGVG AFNVNNMEQI QGIMKAVVQL KSPVILQCSR DATA SEQUENCE GALKYSDMIY LKKLCEAALE KHPDIPICIH LAHGDTLESV KMAIDLGFSS DATA SEQUENCE VMIDASHHPF DENVRITKEV VAYAHARGVS VEAELGTLGG IEXXXXXTVQ DATA SEQUENCE LTEPQDAKKF VELTGVDALA VAIGTSHGAY KFKSESDIRL AIDRVKTISD DATA SEQUENCE LTGIPLVMHG SSSVPKDVKD MINKYGGKMP DAVGVPIESI VHAIGEGVCK DATA SEQUENCE INVDSDSRMA MTGAIRKVFV EHPEKFDPRD YLGPGRDAIT EMLIPKIKAF DATA SEQUENCE GSAGHAGDYK VVSLEEAKAW YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.337 177.300 0.062 0.000 1.155 2 P CA 0.000 63.129 63.100 0.049 0.000 0.800 2 P CB 0.000 31.727 31.700 0.045 0.000 0.726 3 L N 0.985 122.243 121.223 0.059 0.000 2.477 3 L HA 0.463 4.815 4.340 0.020 0.000 0.272 3 L C -0.335 176.587 176.870 0.086 0.000 1.157 3 L CA -0.023 54.856 54.840 0.064 0.000 0.889 3 L CB -0.231 41.861 42.059 0.056 0.000 1.158 3 L HN 0.674 nan 8.230 nan 0.000 0.473 4 C N 4.511 123.874 119.300 0.105 0.000 2.561 4 C HA 0.779 5.251 4.460 0.020 0.000 0.319 4 C C 0.571 175.648 174.990 0.146 0.000 1.198 4 C CA -0.080 59.026 59.018 0.146 0.000 1.665 4 C CB 1.155 29.010 27.740 0.192 0.000 2.258 4 C HN 1.008 nan 8.230 nan 0.000 0.493 5 T N 2.756 117.419 114.554 0.181 0.000 2.898 5 T HA 0.237 4.598 4.350 0.020 0.000 0.301 5 T C 0.908 175.709 174.700 0.167 0.000 1.049 5 T CA -0.435 61.789 62.100 0.206 0.000 1.095 5 T CB 0.804 69.869 68.868 0.328 0.000 0.976 5 T HN 0.699 nan 8.240 nan 0.000 0.539 6 L N 1.040 122.348 121.223 0.142 0.000 2.056 6 L HA 0.118 4.470 4.340 0.020 0.000 0.207 6 L C 2.947 179.844 176.870 0.046 0.000 1.078 6 L CA 1.547 56.423 54.840 0.060 0.000 0.749 6 L CB -0.819 41.256 42.059 0.027 0.000 0.901 6 L HN 0.849 nan 8.230 nan 0.000 0.433 7 R N -0.811 119.755 120.500 0.110 0.000 2.096 7 R HA -0.275 4.077 4.340 0.020 0.000 0.240 7 R C 2.383 178.614 176.300 -0.116 0.000 1.139 7 R CA 2.333 58.443 56.100 0.016 0.000 0.952 7 R CB -0.352 29.994 30.300 0.077 0.000 0.854 7 R HN 0.607 nan 8.270 nan 0.000 0.436 8 Q N -0.016 119.760 119.800 -0.039 0.000 2.049 8 Q HA -0.183 4.168 4.340 0.020 0.000 0.198 8 Q C 2.222 178.077 176.000 -0.242 0.000 0.971 8 Q CA 1.696 57.407 55.803 -0.152 0.000 0.833 8 Q CB -0.089 28.672 28.738 0.039 0.000 0.896 8 Q HN 0.421 nan 8.270 nan 0.000 0.434 9 M N 0.116 119.657 119.600 -0.099 0.000 2.080 9 M HA -0.175 4.317 4.480 0.020 0.000 0.260 9 M C 1.713 177.934 176.300 -0.133 0.000 1.068 9 M CA 1.495 56.752 55.300 -0.072 0.000 1.109 9 M CB 0.045 32.691 32.600 0.076 0.000 1.342 9 M HN 0.319 nan 8.290 nan 0.000 0.405 10 L N -0.835 120.310 121.223 -0.131 0.000 2.313 10 L HA -0.003 4.349 4.340 0.020 0.000 0.214 10 L C 2.532 179.267 176.870 -0.225 0.000 1.119 10 L CA 0.750 55.488 54.840 -0.170 0.000 0.809 10 L CB -1.119 40.862 42.059 -0.130 0.000 0.933 10 L HN 0.487 nan 8.230 nan 0.000 0.449 11 G N -0.321 108.339 108.800 -0.233 0.000 2.402 11 G HA2 -0.200 3.772 3.960 0.020 0.000 0.216 11 G HA3 -0.200 3.772 3.960 0.020 0.000 0.216 11 G C 1.492 176.230 174.900 -0.270 0.000 1.162 11 G CA 0.256 45.204 45.100 -0.253 0.000 0.777 11 G HN 0.240 nan 8.290 nan 0.000 0.539 12 E N 0.763 120.773 120.200 -0.316 0.000 2.107 12 E HA -0.018 4.344 4.350 0.020 0.000 0.191 12 E C 2.928 179.336 176.600 -0.320 0.000 0.982 12 E CA 0.923 57.181 56.400 -0.238 0.000 0.809 12 E CB -0.311 29.157 29.700 -0.387 0.000 0.756 12 E HN 0.363 nan 8.360 nan 0.000 0.459 13 A N 1.439 123.908 122.820 -0.584 0.000 1.898 13 A HA -0.169 4.163 4.320 0.020 0.000 0.216 13 A C 2.203 179.381 177.584 -0.676 0.000 1.181 13 A CA 1.467 52.788 52.037 -1.192 0.000 0.620 13 A CB -0.434 18.064 19.000 -0.837 0.000 0.819 13 A HN 0.093 nan 8.150 nan 0.000 0.442 14 R N -0.007 120.258 120.500 -0.391 0.000 2.081 14 R HA -0.162 4.190 4.340 0.020 0.000 0.235 14 R C 2.307 178.462 176.300 -0.242 0.000 1.131 14 R CA 1.885 57.824 56.100 -0.268 0.000 0.960 14 R CB -0.257 29.920 30.300 -0.204 0.000 0.856 14 R HN 0.538 nan 8.270 nan 0.000 0.436 15 K N -0.580 119.668 120.400 -0.254 0.000 2.147 15 K HA -0.167 4.164 4.320 0.020 0.000 0.205 15 K C 0.793 177.172 176.600 -0.369 0.000 1.049 15 K CA 1.430 57.544 56.287 -0.289 0.000 0.936 15 K CB 0.002 32.323 32.500 -0.297 0.000 0.722 15 K HN 0.459 nan 8.250 nan 0.000 0.446 16 H N 0.450 119.410 119.070 -0.183 0.000 2.542 16 H HA 0.162 4.730 4.556 0.020 0.000 0.283 16 H C -0.348 174.971 175.328 -0.015 0.000 1.059 16 H CA 0.015 56.034 56.048 -0.049 0.000 1.162 16 H CB 0.543 30.345 29.762 0.066 0.000 1.539 16 H HN 0.140 nan 8.280 nan 0.000 0.543 17 K N 0.791 121.163 120.400 -0.048 0.000 3.148 17 K HA -0.232 4.100 4.320 0.020 0.000 0.267 17 K C -0.813 175.831 176.600 0.073 0.000 0.996 17 K CA 0.694 56.967 56.287 -0.023 0.000 0.737 17 K CB -2.044 30.464 32.500 0.014 0.000 1.308 17 K HN 0.489 nan 8.250 nan 0.000 0.470 18 Y N -2.599 117.685 120.300 -0.027 0.000 2.662 18 Y HA 0.787 5.349 4.550 0.019 0.000 0.335 18 Y C 0.379 176.254 175.900 -0.042 0.000 1.066 18 Y CA -0.981 57.111 58.100 -0.015 0.000 1.116 18 Y CB 1.353 39.800 38.460 -0.021 0.000 1.308 18 Y HN -0.039 nan 8.280 nan 0.000 0.502 19 G N 0.055 108.996 108.800 0.235 0.000 2.481 19 G HA2 0.591 4.563 3.960 0.020 0.000 0.315 19 G HA3 0.591 4.563 3.960 0.020 0.000 0.315 19 G C -2.050 172.958 174.900 0.179 0.000 1.231 19 G CA -1.121 43.998 45.100 0.032 0.000 0.968 19 G HN 0.633 nan 8.290 nan 0.000 0.482 20 V N 0.518 120.460 119.914 0.048 0.000 2.495 20 V HA 0.678 4.810 4.120 0.020 0.000 0.298 20 V C 0.974 177.043 176.094 -0.042 0.000 1.031 20 V CA -0.561 61.808 62.300 0.115 0.000 0.871 20 V CB 1.435 33.318 31.823 0.100 0.000 0.988 20 V HN 0.993 nan 8.190 nan 0.000 0.432 21 G N 2.942 111.787 108.800 0.075 0.000 2.442 21 G HA2 0.513 4.485 3.960 0.020 0.000 0.249 21 G HA3 0.513 4.485 3.960 0.020 0.000 0.249 21 G C -0.077 174.367 174.900 -0.760 0.000 1.263 21 G CA 0.186 45.080 45.100 -0.343 0.000 0.846 21 G HN 1.182 nan 8.290 nan 0.000 0.555 22 A N 2.086 124.404 122.820 -0.836 0.000 2.293 22 A HA 0.708 5.040 4.320 0.020 0.000 0.312 22 A C -0.959 176.286 177.584 -0.565 0.000 1.309 22 A CA -0.629 51.098 52.037 -0.517 0.000 0.839 22 A CB 0.427 19.255 19.000 -0.286 0.000 1.155 22 A HN 0.513 nan 8.150 nan 0.000 0.501 23 F N 1.340 121.325 119.950 0.058 0.000 2.436 23 F HA 0.378 4.916 4.527 0.018 0.000 0.340 23 F C 0.433 176.259 175.800 0.044 0.000 1.113 23 F CA -0.851 57.181 58.000 0.052 0.000 1.022 23 F CB 1.440 40.468 39.000 0.046 0.000 1.128 23 F HN 0.525 nan 8.300 nan 0.000 0.466 24 N N 1.415 120.234 118.700 0.199 0.000 2.518 24 N HA 0.481 5.233 4.740 0.020 0.000 0.266 24 N C -0.867 174.713 175.510 0.117 0.000 1.196 24 N CA -0.328 52.798 53.050 0.128 0.000 0.947 24 N CB 1.096 39.633 38.487 0.083 0.000 1.098 24 N HN 0.424 nan 8.380 nan 0.000 0.450 25 V N -0.451 119.522 119.914 0.098 0.000 2.864 25 V HA 0.608 4.740 4.120 0.020 0.000 0.314 25 V C 0.064 176.204 176.094 0.076 0.000 1.073 25 V CA -0.733 61.617 62.300 0.082 0.000 0.956 25 V CB 2.320 34.195 31.823 0.085 0.000 1.023 25 V HN 0.649 nan 8.190 nan 0.000 0.435 26 N N 1.475 120.214 118.700 0.064 0.000 2.104 26 N HA 0.131 4.883 4.740 0.020 0.000 0.227 26 N C -0.303 175.314 175.510 0.178 0.000 1.321 26 N CA 0.505 53.600 53.050 0.076 0.000 0.877 26 N CB 0.949 39.380 38.487 -0.093 0.000 1.117 26 N HN 0.984 nan 8.380 nan 0.000 0.486 27 N N -0.784 117.998 118.700 0.136 0.000 3.308 27 N HA 0.095 4.846 4.740 0.020 0.000 0.276 27 N C 0.340 175.907 175.510 0.094 0.000 1.533 27 N CA -0.591 52.548 53.050 0.149 0.000 0.878 27 N CB 0.594 39.191 38.487 0.184 0.000 1.566 27 N HN -0.232 nan 8.380 nan 0.000 0.546 28 M N 0.172 119.817 119.600 0.075 0.000 2.065 28 M HA -0.107 4.385 4.480 0.020 0.000 0.259 28 M C 0.975 177.296 176.300 0.035 0.000 1.071 28 M CA 2.145 57.477 55.300 0.053 0.000 1.109 28 M CB -0.295 32.328 32.600 0.038 0.000 1.313 28 M HN 0.668 nan 8.290 nan 0.000 0.408 29 E N 0.295 120.509 120.200 0.023 0.000 2.118 29 E HA -0.244 4.118 4.350 0.020 0.000 0.195 29 E C 1.983 178.584 176.600 0.001 0.000 0.992 29 E CA 1.754 58.157 56.400 0.005 0.000 0.804 29 E CB -0.255 29.444 29.700 -0.003 0.000 0.741 29 E HN 0.636 nan 8.360 nan 0.000 0.458 30 Q N -0.126 119.682 119.800 0.012 0.000 2.050 30 Q HA -0.118 4.234 4.340 0.020 0.000 0.202 30 Q C 2.293 178.294 176.000 0.002 0.000 0.980 30 Q CA 1.162 56.967 55.803 0.002 0.000 0.840 30 Q CB -0.159 28.588 28.738 0.014 0.000 0.898 30 Q HN 0.334 nan 8.270 nan 0.000 0.424 31 I N 0.668 121.254 120.570 0.027 0.000 2.286 31 I HA -0.305 3.877 4.170 0.020 0.000 0.248 31 I C 2.391 178.519 176.117 0.018 0.000 1.115 31 I CA 1.224 62.543 61.300 0.033 0.000 1.392 31 I CB -0.121 37.912 38.000 0.055 0.000 1.065 31 I HN 0.263 nan 8.210 nan 0.000 0.418 32 Q N 0.182 119.992 119.800 0.017 0.000 2.050 32 Q HA -0.155 4.197 4.340 0.020 0.000 0.202 32 Q C 2.370 178.359 176.000 -0.019 0.000 0.980 32 Q CA 1.657 57.469 55.803 0.015 0.000 0.840 32 Q CB -0.452 28.294 28.738 0.013 0.000 0.898 32 Q HN 0.635 nan 8.270 nan 0.000 0.424 33 G N 0.726 109.502 108.800 -0.040 0.000 2.422 33 G HA2 -0.228 3.744 3.960 0.020 0.000 0.218 33 G HA3 -0.228 3.744 3.960 0.020 0.000 0.218 33 G C 1.385 176.212 174.900 -0.121 0.000 1.146 33 G CA 0.645 45.701 45.100 -0.074 0.000 0.769 33 G HN 0.215 nan 8.290 nan 0.000 0.547 34 I N 0.340 120.832 120.570 -0.130 0.000 2.202 34 I HA -0.128 4.053 4.170 0.020 0.000 0.242 34 I C 2.836 178.871 176.117 -0.137 0.000 1.091 34 I CA 0.748 61.928 61.300 -0.200 0.000 1.368 34 I CB -0.143 37.770 38.000 -0.144 0.000 1.058 34 I HN 0.076 nan 8.210 nan 0.000 0.410 35 M N 0.441 119.991 119.600 -0.083 0.000 2.108 35 M HA -0.231 4.261 4.480 0.020 0.000 0.261 35 M C 2.277 178.474 176.300 -0.172 0.000 1.066 35 M CA 1.666 56.893 55.300 -0.121 0.000 1.107 35 M CB -1.203 31.360 32.600 -0.062 0.000 1.356 35 M HN 0.175 nan 8.290 nan 0.000 0.406 36 K N 0.031 120.370 120.400 -0.103 0.000 2.057 36 K HA -0.104 4.228 4.320 0.020 0.000 0.207 36 K C 1.949 178.486 176.600 -0.106 0.000 1.049 36 K CA 1.496 57.731 56.287 -0.086 0.000 0.931 36 K CB 0.011 32.481 32.500 -0.049 0.000 0.714 36 K HN 0.235 nan 8.250 nan 0.000 0.440 37 A N 0.823 123.570 122.820 -0.122 0.000 1.873 37 A HA -0.118 4.214 4.320 0.020 0.000 0.215 37 A C 2.201 179.722 177.584 -0.105 0.000 1.186 37 A CA 1.814 53.778 52.037 -0.123 0.000 0.616 37 A CB -0.762 18.137 19.000 -0.169 0.000 0.823 37 A HN 0.298 nan 8.150 nan 0.000 0.442 38 V N -2.915 116.937 119.914 -0.104 0.000 2.809 38 V HA -0.067 4.065 4.120 0.020 0.000 0.256 38 V C 2.073 178.107 176.094 -0.100 0.000 1.080 38 V CA 1.737 63.998 62.300 -0.065 0.000 1.102 38 V CB -0.827 30.989 31.823 -0.012 0.000 0.705 38 V HN 0.167 nan 8.190 nan 0.000 0.475 39 V N 0.726 120.543 119.914 -0.161 0.000 2.407 39 V HA -0.235 3.897 4.120 0.020 0.000 0.245 39 V C 2.757 178.793 176.094 -0.096 0.000 1.041 39 V CA 2.392 64.586 62.300 -0.177 0.000 1.040 39 V CB -0.515 31.122 31.823 -0.310 0.000 0.671 39 V HN 0.701 nan 8.190 nan 0.000 0.455 40 Q N -0.135 119.614 119.800 -0.085 0.000 2.170 40 Q HA -0.156 4.196 4.340 0.020 0.000 0.203 40 Q C 1.770 177.733 176.000 -0.060 0.000 0.976 40 Q CA 1.724 57.491 55.803 -0.061 0.000 0.858 40 Q CB -0.086 28.616 28.738 -0.059 0.000 0.907 40 Q HN 0.605 nan 8.270 nan 0.000 0.433 41 L N 0.494 121.678 121.223 -0.065 0.000 2.653 41 L HA 0.180 4.532 4.340 0.020 0.000 0.231 41 L C -0.072 176.757 176.870 -0.067 0.000 1.153 41 L CA -0.119 54.685 54.840 -0.061 0.000 0.933 41 L CB 0.135 42.164 42.059 -0.051 0.000 1.175 41 L HN 0.126 nan 8.230 nan 0.000 0.473 42 K N 0.687 121.046 120.400 -0.069 0.000 3.177 42 K HA -0.196 4.136 4.320 0.020 0.000 0.266 42 K C 0.239 176.799 176.600 -0.067 0.000 0.937 42 K CA 0.444 56.687 56.287 -0.074 0.000 0.702 42 K CB -1.349 31.099 32.500 -0.086 0.000 1.365 42 K HN 0.304 nan 8.250 nan 0.000 0.466 43 S N 0.559 116.236 115.700 -0.038 0.000 2.537 43 S HA 0.562 5.044 4.470 0.020 0.000 0.301 43 S C -2.291 172.334 174.600 0.042 0.000 1.092 43 S CA -1.746 56.457 58.200 0.005 0.000 1.048 43 S CB 1.377 64.600 63.200 0.037 0.000 1.053 43 S HN 0.028 nan 8.310 nan 0.000 0.501 44 P HA 0.343 nan 4.420 nan 0.000 0.274 44 P C -1.013 176.373 177.300 0.143 0.000 1.256 44 P CA -0.414 62.764 63.100 0.130 0.000 0.795 44 P CB 0.740 32.585 31.700 0.243 0.000 1.038 45 V N 0.857 120.850 119.914 0.131 0.000 3.120 45 V HA 0.478 4.610 4.120 0.020 0.000 0.303 45 V C -1.267 174.887 176.094 0.100 0.000 1.238 45 V CA -0.905 61.483 62.300 0.147 0.000 1.008 45 V CB 2.205 34.126 31.823 0.163 0.000 1.064 45 V HN 0.290 nan 8.190 nan 0.000 0.434 46 I N 5.596 126.207 120.570 0.067 0.000 2.418 46 I HA 0.476 4.658 4.170 0.020 0.000 0.287 46 I C -0.749 175.402 176.117 0.058 0.000 1.008 46 I CA -0.419 60.891 61.300 0.016 0.000 1.104 46 I CB 1.738 39.690 38.000 -0.080 0.000 1.264 46 I HN 0.365 nan 8.210 nan 0.000 0.438 47 L N 7.187 128.444 121.223 0.057 0.000 2.272 47 L HA 0.475 4.827 4.340 0.020 0.000 0.289 47 L C -0.328 176.566 176.870 0.040 0.000 1.032 47 L CA -0.570 54.314 54.840 0.073 0.000 0.810 47 L CB 1.074 43.158 42.059 0.041 0.000 1.205 47 L HN 0.601 nan 8.230 nan 0.000 0.422 48 Q N 2.527 122.379 119.800 0.088 0.000 2.365 48 Q HA 0.677 5.029 4.340 0.020 0.000 0.269 48 Q C -1.444 174.627 176.000 0.117 0.000 1.061 48 Q CA -0.866 55.008 55.803 0.119 0.000 0.816 48 Q CB 2.356 31.222 28.738 0.214 0.000 1.325 48 Q HN 0.501 nan 8.270 nan 0.000 0.446 49 C N 1.870 121.265 119.300 0.157 0.000 2.369 49 C HA 0.685 5.157 4.460 0.020 0.000 0.322 49 C C 0.517 175.631 174.990 0.207 0.000 1.258 49 C CA -0.683 58.457 59.018 0.204 0.000 1.487 49 C CB 0.787 28.718 27.740 0.319 0.000 2.165 49 C HN 0.956 nan 8.230 nan 0.000 0.483 50 S N 2.655 118.440 115.700 0.142 0.000 2.669 50 S HA 0.363 4.845 4.470 0.020 0.000 0.270 50 S C 1.164 175.825 174.600 0.103 0.000 1.225 50 S CA -0.516 57.751 58.200 0.112 0.000 0.991 50 S CB 0.750 63.989 63.200 0.065 0.000 0.987 50 S HN 0.853 nan 8.310 nan 0.000 0.552 51 R N 0.554 121.099 120.500 0.076 0.000 2.105 51 R HA -0.074 4.278 4.340 0.020 0.000 0.239 51 R C 2.104 178.443 176.300 0.064 0.000 1.135 51 R CA 1.868 58.002 56.100 0.057 0.000 0.967 51 R CB -1.359 28.965 30.300 0.040 0.000 0.861 51 R HN 0.844 nan 8.270 nan 0.000 0.442 52 G N -0.057 108.776 108.800 0.054 0.000 2.418 52 G HA2 -0.267 3.705 3.960 0.020 0.000 0.217 52 G HA3 -0.267 3.705 3.960 0.020 0.000 0.217 52 G C 1.568 176.530 174.900 0.104 0.000 1.158 52 G CA 0.716 45.851 45.100 0.058 0.000 0.771 52 G HN 0.495 nan 8.290 nan 0.000 0.545 53 A N 0.588 123.466 122.820 0.097 0.000 1.908 53 A HA 0.061 4.393 4.320 0.020 0.000 0.218 53 A C 2.428 180.133 177.584 0.202 0.000 1.181 53 A CA 1.325 53.449 52.037 0.145 0.000 0.627 53 A CB -0.422 18.653 19.000 0.125 0.000 0.818 53 A HN 0.359 nan 8.150 nan 0.000 0.445 54 L N -0.919 120.400 121.223 0.161 0.000 2.141 54 L HA -0.152 4.200 4.340 0.020 0.000 0.209 54 L C 2.621 179.571 176.870 0.133 0.000 1.094 54 L CA 1.762 56.691 54.840 0.147 0.000 0.763 54 L CB -0.333 41.785 42.059 0.098 0.000 0.908 54 L HN 0.507 nan 8.230 nan 0.000 0.437 55 K N -0.405 120.072 120.400 0.129 0.000 2.044 55 K HA -0.226 4.106 4.320 0.020 0.000 0.204 55 K C 2.317 179.007 176.600 0.150 0.000 1.049 55 K CA 1.082 57.438 56.287 0.114 0.000 0.945 55 K CB -0.235 32.322 32.500 0.095 0.000 0.724 55 K HN 0.068 nan 8.250 nan 0.000 0.440 56 Y N 1.635 121.965 120.300 0.050 0.000 2.193 56 Y HA -0.224 4.336 4.550 0.017 0.000 0.285 56 Y C 1.872 177.804 175.900 0.053 0.000 1.166 56 Y CA 2.068 60.194 58.100 0.044 0.000 1.181 56 Y CB -0.095 38.389 38.460 0.040 0.000 0.976 56 Y HN 0.207 nan 8.280 nan 0.000 0.520 57 S N -1.571 114.224 115.700 0.159 0.000 2.572 57 S HA 0.128 4.610 4.470 0.020 0.000 0.228 57 S C 0.108 174.830 174.600 0.205 0.000 0.963 57 S CA 0.211 58.488 58.200 0.129 0.000 0.939 57 S CB -0.205 63.137 63.200 0.236 0.000 0.804 57 S HN 0.468 nan 8.310 nan 0.000 0.480 58 D N 1.165 121.647 120.400 0.136 0.000 2.792 58 D HA -0.278 4.374 4.640 0.020 0.000 0.231 58 D C 0.840 177.210 176.300 0.117 0.000 1.160 58 D CA 1.180 55.260 54.000 0.133 0.000 0.697 58 D CB -1.718 39.196 40.800 0.190 0.000 1.070 58 D HN 0.597 nan 8.370 nan 0.000 0.426 59 M N -2.634 117.038 119.600 0.121 0.000 2.754 59 M HA -0.418 4.074 4.480 0.020 0.000 0.122 59 M C 1.666 178.018 176.300 0.086 0.000 0.726 59 M CA 2.586 57.944 55.300 0.098 0.000 0.464 59 M CB -1.482 31.146 32.600 0.046 0.000 1.714 59 M HN 0.311 nan 8.290 nan 0.000 0.247 60 I N 0.220 120.796 120.570 0.010 0.000 2.248 60 I HA -0.257 3.925 4.170 0.020 0.000 0.248 60 I C 1.976 178.044 176.117 -0.082 0.000 1.107 60 I CA 2.136 63.391 61.300 -0.074 0.000 1.373 60 I CB -0.334 37.546 38.000 -0.200 0.000 1.055 60 I HN 0.373 nan 8.210 nan 0.000 0.418 61 Y N -0.767 119.562 120.300 0.047 0.000 2.242 61 Y HA -0.186 4.364 4.550 0.000 0.000 0.291 61 Y C 2.261 178.202 175.900 0.069 0.000 1.137 61 Y CA 1.477 59.605 58.100 0.046 0.000 1.181 61 Y CB -0.642 37.835 38.460 0.029 0.000 0.989 61 Y HN 0.193 nan 8.280 nan 0.000 0.527 62 L N 0.535 121.901 121.223 0.239 0.000 2.109 62 L HA -0.129 4.223 4.340 0.020 0.000 0.207 62 L C 2.397 179.367 176.870 0.166 0.000 1.086 62 L CA 1.638 56.597 54.840 0.199 0.000 0.760 62 L CB -0.668 41.521 42.059 0.216 0.000 0.910 62 L HN 0.106 nan 8.230 nan 0.000 0.437 63 K N -0.706 119.791 120.400 0.162 0.000 2.032 63 K HA -0.211 4.121 4.320 0.020 0.000 0.209 63 K C 2.064 178.723 176.600 0.098 0.000 1.048 63 K CA 1.332 57.709 56.287 0.151 0.000 0.927 63 K CB -0.001 32.577 32.500 0.129 0.000 0.712 63 K HN 0.134 nan 8.250 nan 0.000 0.441 64 K N 0.845 121.288 120.400 0.071 0.000 2.057 64 K HA -0.114 4.218 4.320 0.020 0.000 0.207 64 K C 2.250 178.892 176.600 0.071 0.000 1.049 64 K CA 1.141 57.460 56.287 0.054 0.000 0.931 64 K CB -0.308 32.209 32.500 0.028 0.000 0.714 64 K HN 0.268 nan 8.250 nan 0.000 0.440 65 L N 0.327 121.609 121.223 0.097 0.000 2.046 65 L HA -0.214 4.138 4.340 0.020 0.000 0.208 65 L C 2.706 179.620 176.870 0.073 0.000 1.077 65 L CA 0.916 55.810 54.840 0.090 0.000 0.747 65 L CB -0.521 41.602 42.059 0.107 0.000 0.896 65 L HN 0.155 nan 8.230 nan 0.000 0.432 66 C N -0.094 119.249 119.300 0.071 0.000 2.425 66 C HA -0.141 4.331 4.460 0.020 0.000 0.277 66 C C 2.645 177.664 174.990 0.048 0.000 1.280 66 C CA 0.659 59.706 59.018 0.049 0.000 1.744 66 C CB -0.752 27.000 27.740 0.020 0.000 1.989 66 C HN 0.514 nan 8.230 nan 0.000 0.491 67 E N 0.945 121.176 120.200 0.051 0.000 2.077 67 E HA -0.172 4.189 4.350 0.020 0.000 0.193 67 E C 2.400 179.021 176.600 0.036 0.000 0.989 67 E CA 1.314 57.740 56.400 0.042 0.000 0.800 67 E CB -0.278 29.446 29.700 0.039 0.000 0.746 67 E HN 0.673 nan 8.360 nan 0.000 0.452 68 A N 1.684 124.527 122.820 0.038 0.000 1.892 68 A HA -0.213 4.119 4.320 0.020 0.000 0.218 68 A C 2.423 180.026 177.584 0.032 0.000 1.188 68 A CA 2.022 54.075 52.037 0.027 0.000 0.631 68 A CB -0.774 18.247 19.000 0.034 0.000 0.822 68 A HN 0.312 nan 8.150 nan 0.000 0.447 69 A N -0.543 122.315 122.820 0.064 0.000 1.902 69 A HA -0.015 4.317 4.320 0.020 0.000 0.217 69 A C 2.180 179.834 177.584 0.118 0.000 1.181 69 A CA 1.516 53.624 52.037 0.118 0.000 0.623 69 A CB -0.614 18.456 19.000 0.117 0.000 0.818 69 A HN 0.473 nan 8.150 nan 0.000 0.443 70 L N -0.833 120.435 121.223 0.074 0.000 2.083 70 L HA -0.194 4.158 4.340 0.020 0.000 0.209 70 L C 2.641 179.538 176.870 0.045 0.000 1.083 70 L CA 1.869 56.748 54.840 0.064 0.000 0.752 70 L CB -0.376 41.712 42.059 0.047 0.000 0.899 70 L HN 0.610 nan 8.230 nan 0.000 0.433 71 E N 0.477 120.689 120.200 0.019 0.000 2.107 71 E HA -0.249 4.113 4.350 0.020 0.000 0.191 71 E C 2.213 178.781 176.600 -0.053 0.000 0.982 71 E CA 0.864 57.260 56.400 -0.008 0.000 0.809 71 E CB 0.132 29.827 29.700 -0.009 0.000 0.756 71 E HN 0.293 nan 8.360 nan 0.000 0.459 72 K N -0.467 119.868 120.400 -0.107 0.000 2.148 72 K HA -0.108 4.224 4.320 0.020 0.000 0.204 72 K C 0.228 176.555 176.600 -0.455 0.000 1.050 72 K CA 0.997 57.100 56.287 -0.306 0.000 0.942 72 K CB 0.143 32.381 32.500 -0.437 0.000 0.724 72 K HN 0.216 nan 8.250 nan 0.000 0.446 73 H N 0.087 119.158 119.070 0.001 0.000 2.336 73 H HA 0.143 4.715 4.556 0.027 0.000 0.230 73 H C -2.101 173.226 175.328 -0.003 0.000 1.426 73 H CA -1.678 54.369 56.048 -0.003 0.000 1.359 73 H CB 1.349 31.110 29.762 -0.002 0.000 1.555 73 H HN 0.225 nan 8.280 nan 0.000 0.512 74 P HA -0.152 nan 4.420 nan 0.000 0.220 74 P C 0.578 177.900 177.300 0.037 0.000 1.144 74 P CA 1.089 64.215 63.100 0.042 0.000 0.800 74 P CB 0.593 32.303 31.700 0.017 0.000 0.772 75 D N -0.763 119.660 120.400 0.039 0.000 2.348 75 D HA 0.058 4.710 4.640 0.020 0.000 0.211 75 D C 0.867 177.158 176.300 -0.015 0.000 0.998 75 D CA 0.323 54.326 54.000 0.006 0.000 0.873 75 D CB 0.185 40.985 40.800 -0.001 0.000 0.925 75 D HN 0.191 nan 8.370 nan 0.000 0.524 76 I N 2.315 122.893 120.570 0.013 0.000 2.371 76 I HA 0.202 4.384 4.170 0.020 0.000 0.290 76 I C -2.282 173.839 176.117 0.007 0.000 1.028 76 I CA -2.752 58.544 61.300 -0.008 0.000 1.345 76 I CB 0.762 38.757 38.000 -0.009 0.000 1.407 76 I HN -0.389 nan 8.210 nan 0.000 0.501 77 P HA 0.379 nan 4.420 nan 0.000 0.276 77 P C -0.616 176.735 177.300 0.086 0.000 1.243 77 P CA 0.028 63.162 63.100 0.057 0.000 0.768 77 P CB 0.635 32.392 31.700 0.095 0.000 0.856 78 I N 3.062 123.683 120.570 0.084 0.000 2.478 78 I HA 0.296 4.478 4.170 0.020 0.000 0.287 78 I C -0.352 175.805 176.117 0.067 0.000 1.042 78 I CA -0.809 60.534 61.300 0.072 0.000 1.067 78 I CB 1.805 39.839 38.000 0.057 0.000 1.233 78 I HN 0.333 nan 8.210 nan 0.000 0.431 79 C N 8.050 127.385 119.300 0.058 0.000 2.329 79 C HA 0.601 5.073 4.460 0.020 0.000 0.329 79 C C -0.230 174.760 174.990 -0.001 0.000 1.275 79 C CA -0.479 58.566 59.018 0.045 0.000 1.726 79 C CB 0.094 27.860 27.740 0.044 0.000 2.291 79 C HN 0.562 nan 8.230 nan 0.000 0.514 80 I N 6.265 126.806 120.570 -0.050 0.000 2.307 80 I HA 0.313 4.495 4.170 0.020 0.000 0.289 80 I C -0.015 175.975 176.117 -0.211 0.000 1.021 80 I CA 0.211 61.364 61.300 -0.245 0.000 1.224 80 I CB 0.373 38.120 38.000 -0.422 0.000 1.376 80 I HN 0.817 nan 8.210 nan 0.000 0.470 81 H N 5.903 124.831 119.070 -0.237 0.000 2.572 81 H HA 0.524 5.090 4.556 0.018 0.000 0.359 81 H C -1.090 174.366 175.328 0.213 0.000 1.134 81 H CA -0.807 55.259 56.048 0.030 0.000 1.187 81 H CB 1.935 31.721 29.762 0.041 0.000 1.597 81 H HN 0.467 nan 8.280 nan 0.000 0.524 82 L N 5.088 126.374 121.223 0.105 0.000 2.325 82 L HA 0.359 4.711 4.340 0.020 0.000 0.284 82 L C 0.968 177.652 176.870 -0.310 0.000 1.089 82 L CA 0.547 55.450 54.840 0.106 0.000 0.836 82 L CB 0.008 42.098 42.059 0.050 0.000 1.184 82 L HN 0.918 nan 8.230 nan 0.000 0.444 83 A N 4.148 126.944 122.820 -0.041 0.000 1.978 83 A HA -0.183 4.149 4.320 0.020 0.000 0.220 83 A C 0.901 178.566 177.584 0.135 0.000 1.170 83 A CA 1.700 53.767 52.037 0.050 0.000 0.636 83 A CB -0.577 18.515 19.000 0.154 0.000 0.810 83 A HN 0.920 nan 8.150 nan 0.000 0.448 84 H N -2.350 116.731 119.070 0.019 0.000 2.980 84 H HA 0.402 4.969 4.556 0.019 0.000 0.254 84 H C 0.170 175.515 175.328 0.027 0.000 1.406 84 H CA 0.005 56.090 56.048 0.063 0.000 1.479 84 H CB -0.249 29.574 29.762 0.102 0.000 2.097 84 H HN 0.375 nan 8.280 nan 0.000 0.658 85 G N 0.647 109.454 108.800 0.011 0.000 2.467 85 G HA2 0.144 4.116 3.960 0.020 0.000 0.257 85 G HA3 0.144 4.116 3.960 0.020 0.000 0.257 85 G C 0.575 175.496 174.900 0.035 0.000 1.227 85 G CA 0.017 45.130 45.100 0.020 0.000 0.835 85 G HN 0.711 nan 8.290 nan 0.000 0.556 86 D N -0.561 119.870 120.400 0.052 0.000 2.423 86 D HA 0.032 4.684 4.640 0.020 0.000 0.208 86 D C 1.075 177.392 176.300 0.028 0.000 1.068 86 D CA 0.625 54.663 54.000 0.063 0.000 0.860 86 D CB 0.251 41.096 40.800 0.077 0.000 0.992 86 D HN 0.495 nan 8.370 nan 0.000 0.504 87 T N -2.516 112.035 114.554 -0.005 0.000 2.883 87 T HA 0.361 4.723 4.350 0.020 0.000 0.296 87 T C 0.592 175.254 174.700 -0.065 0.000 1.117 87 T CA -0.852 61.227 62.100 -0.034 0.000 1.006 87 T CB 1.975 70.821 68.868 -0.036 0.000 1.191 87 T HN -0.107 nan 8.240 nan 0.000 0.508 88 L N 0.569 121.736 121.223 -0.094 0.000 2.201 88 L HA 0.120 4.472 4.340 0.020 0.000 0.212 88 L C 2.392 179.160 176.870 -0.171 0.000 1.105 88 L CA 1.722 56.475 54.840 -0.144 0.000 0.775 88 L CB -1.046 40.905 42.059 -0.180 0.000 0.913 88 L HN 0.792 nan 8.230 nan 0.000 0.440 89 E N -0.126 119.996 120.200 -0.131 0.000 2.085 89 E HA -0.193 4.169 4.350 0.020 0.000 0.194 89 E C 2.223 178.761 176.600 -0.104 0.000 0.994 89 E CA 1.642 57.969 56.400 -0.122 0.000 0.801 89 E CB -0.114 29.536 29.700 -0.084 0.000 0.743 89 E HN 0.771 nan 8.360 nan 0.000 0.453 90 S N 0.174 115.825 115.700 -0.081 0.000 2.387 90 S HA -0.074 4.408 4.470 0.020 0.000 0.226 90 S C 2.300 176.846 174.600 -0.091 0.000 1.026 90 S CA 0.926 59.082 58.200 -0.073 0.000 0.972 90 S CB -0.579 62.596 63.200 -0.042 0.000 0.814 90 S HN 0.018 nan 8.310 nan 0.000 0.477 91 V N 2.663 122.530 119.914 -0.079 0.000 2.343 91 V HA -0.178 3.954 4.120 0.020 0.000 0.247 91 V C 2.628 178.702 176.094 -0.035 0.000 1.051 91 V CA 1.919 64.189 62.300 -0.051 0.000 1.036 91 V CB -0.703 31.104 31.823 -0.026 0.000 0.654 91 V HN 0.498 nan 8.190 nan 0.000 0.451 92 K N -0.636 119.712 120.400 -0.086 0.000 2.097 92 K HA -0.154 4.178 4.320 0.020 0.000 0.206 92 K C 2.161 178.745 176.600 -0.027 0.000 1.049 92 K CA 1.440 57.700 56.287 -0.045 0.000 0.933 92 K CB -0.249 32.120 32.500 -0.218 0.000 0.717 92 K HN 0.346 nan 8.250 nan 0.000 0.442 93 M N 0.651 120.198 119.600 -0.089 0.000 2.254 93 M HA -0.039 4.453 4.480 0.020 0.000 0.265 93 M C 1.998 178.168 176.300 -0.217 0.000 1.066 93 M CA 1.412 56.642 55.300 -0.115 0.000 1.123 93 M CB -0.333 32.200 32.600 -0.111 0.000 1.388 93 M HN 0.080 nan 8.290 nan 0.000 0.425 94 A N 0.561 123.194 122.820 -0.312 0.000 1.929 94 A HA -0.061 4.271 4.320 0.020 0.000 0.216 94 A C 2.071 179.433 177.584 -0.371 0.000 1.176 94 A CA 1.038 52.657 52.037 -0.696 0.000 0.628 94 A CB -0.736 17.850 19.000 -0.690 0.000 0.816 94 A HN 0.558 nan 8.150 nan 0.000 0.444 95 I N 0.012 120.524 120.570 -0.097 0.000 2.252 95 I HA -0.216 3.966 4.170 0.020 0.000 0.245 95 I C 1.505 177.639 176.117 0.028 0.000 1.102 95 I CA 1.357 62.680 61.300 0.038 0.000 1.385 95 I CB -0.391 37.681 38.000 0.121 0.000 1.064 95 I HN 0.232 nan 8.210 nan 0.000 0.414 96 D N 0.749 121.149 120.400 -0.000 0.000 2.264 96 D HA -0.088 4.564 4.640 0.020 0.000 0.208 96 D C 2.126 178.427 176.300 0.002 0.000 0.966 96 D CA 1.051 55.055 54.000 0.006 0.000 0.864 96 D CB -0.074 40.725 40.800 -0.002 0.000 0.933 96 D HN 0.336 nan 8.370 nan 0.000 0.499 97 L N -0.722 120.481 121.223 -0.034 0.000 2.554 97 L HA 0.154 4.506 4.340 0.020 0.000 0.226 97 L C 1.432 178.402 176.870 0.167 0.000 1.137 97 L CA 0.452 55.311 54.840 0.032 0.000 0.863 97 L CB -0.028 42.006 42.059 -0.042 0.000 0.985 97 L HN 0.120 nan 8.230 nan 0.000 0.451 98 G N -0.450 108.448 108.800 0.163 0.000 2.131 98 G HA2 -0.268 3.704 3.960 0.020 0.000 0.223 98 G HA3 -0.268 3.704 3.960 0.020 0.000 0.223 98 G C 0.253 175.357 174.900 0.341 0.000 0.990 98 G CA -0.587 44.638 45.100 0.207 0.000 0.671 98 G HN 0.201 nan 8.290 nan 0.000 0.521 99 F N 1.164 121.152 119.950 0.063 0.000 2.545 99 F HA 0.281 4.818 4.527 0.017 0.000 0.348 99 F C 1.964 177.817 175.800 0.089 0.000 1.163 99 F CA 0.332 58.381 58.000 0.081 0.000 1.331 99 F CB 0.942 39.991 39.000 0.081 0.000 1.138 99 F HN 0.226 nan 8.300 nan 0.000 0.602 100 S N -0.267 115.573 115.700 0.234 0.000 2.540 100 S HA 0.163 4.645 4.470 0.020 0.000 0.218 100 S C 0.137 174.873 174.600 0.227 0.000 0.977 100 S CA -0.073 58.240 58.200 0.188 0.000 0.918 100 S CB 0.391 63.670 63.200 0.132 0.000 0.806 100 S HN 0.482 nan 8.310 nan 0.000 0.496 101 S N 0.331 116.210 115.700 0.298 0.000 2.537 101 S HA 0.628 5.110 4.470 0.020 0.000 0.271 101 S C -1.308 173.535 174.600 0.406 0.000 1.148 101 S CA -0.255 58.161 58.200 0.360 0.000 0.868 101 S CB 1.460 64.885 63.200 0.373 0.000 1.115 101 S HN 1.002 nan 8.310 nan 0.000 0.461 102 V N 2.085 122.182 119.914 0.306 0.000 2.876 102 V HA 0.749 4.881 4.120 0.020 0.000 0.312 102 V C -0.597 175.532 176.094 0.058 0.000 1.085 102 V CA -0.933 61.421 62.300 0.090 0.000 0.945 102 V CB 1.869 33.736 31.823 0.074 0.000 1.017 102 V HN 1.009 nan 8.190 nan 0.000 0.428 103 M N 4.457 123.969 119.600 -0.147 0.000 2.238 103 M HA 0.699 5.191 4.480 0.020 0.000 0.350 103 M C -1.589 174.677 176.300 -0.057 0.000 1.138 103 M CA -0.817 54.472 55.300 -0.018 0.000 1.040 103 M CB 1.481 34.058 32.600 -0.038 0.000 1.639 103 M HN 0.904 nan 8.290 nan 0.000 0.451 104 I N 5.167 125.721 120.570 -0.027 0.000 2.411 104 I HA 0.353 4.535 4.170 0.020 0.000 0.284 104 I C -1.456 174.632 176.117 -0.048 0.000 1.012 104 I CA -0.033 61.245 61.300 -0.037 0.000 1.119 104 I CB 1.257 39.248 38.000 -0.014 0.000 1.261 104 I HN 0.615 nan 8.210 nan 0.000 0.448 105 D N 6.281 126.628 120.400 -0.089 0.000 2.427 105 D HA 0.602 5.254 4.640 0.020 0.000 0.226 105 D C -0.199 176.147 176.300 0.075 0.000 1.076 105 D CA -0.279 53.681 54.000 -0.066 0.000 0.849 105 D CB 1.568 42.225 40.800 -0.238 0.000 1.052 105 D HN 0.589 nan 8.370 nan 0.000 0.515 106 A N 2.862 125.746 122.820 0.107 0.000 2.631 106 A HA 0.188 4.520 4.320 0.020 0.000 0.294 106 A C 1.507 179.233 177.584 0.236 0.000 1.156 106 A CA 0.102 52.285 52.037 0.243 0.000 0.963 106 A CB -0.272 18.804 19.000 0.128 0.000 1.202 106 A HN 0.473 nan 8.150 nan 0.000 0.523 107 S N -0.738 115.038 115.700 0.128 0.000 2.507 107 S HA -0.144 4.338 4.470 0.020 0.000 0.235 107 S C 1.177 175.771 174.600 -0.010 0.000 0.988 107 S CA 1.149 59.359 58.200 0.015 0.000 0.944 107 S CB -0.805 62.362 63.200 -0.056 0.000 0.762 107 S HN 0.717 nan 8.310 nan 0.000 0.526 108 H N 0.276 119.320 119.070 -0.043 0.000 2.539 108 H HA 0.207 4.775 4.556 0.020 0.000 0.267 108 H C 0.053 175.255 175.328 -0.210 0.000 0.982 108 H CA 0.196 56.166 56.048 -0.130 0.000 1.146 108 H CB 0.138 29.801 29.762 -0.165 0.000 1.382 108 H HN 0.525 nan 8.280 nan 0.000 0.577 109 H N 0.838 119.956 119.070 0.079 0.000 2.483 109 H HA 0.203 4.770 4.556 0.019 0.000 0.338 109 H C -2.008 173.345 175.328 0.042 0.000 1.152 109 H CA -1.990 54.092 56.048 0.056 0.000 1.264 109 H CB 1.233 31.025 29.762 0.050 0.000 1.510 109 H HN 0.071 nan 8.280 nan 0.000 0.530 110 P HA -0.103 nan 4.420 nan 0.000 0.268 110 P C 0.945 178.367 177.300 0.203 0.000 1.208 110 P CA 0.108 63.301 63.100 0.155 0.000 0.777 110 P CB 0.425 32.208 31.700 0.137 0.000 0.875 111 F N 2.629 122.620 119.950 0.067 0.000 2.048 111 F HA -0.365 4.175 4.527 0.021 0.000 0.296 111 F C 1.705 177.579 175.800 0.125 0.000 1.109 111 F CA 2.210 60.267 58.000 0.096 0.000 1.214 111 F CB -0.509 38.537 39.000 0.076 0.000 0.963 111 F HN 0.302 nan 8.300 nan 0.000 0.491 112 D N -0.142 120.493 120.400 0.392 0.000 2.123 112 D HA -0.203 4.448 4.640 0.020 0.000 0.196 112 D C 2.165 178.516 176.300 0.084 0.000 0.992 112 D CA 1.681 55.825 54.000 0.240 0.000 0.833 112 D CB -0.494 40.421 40.800 0.192 0.000 0.954 112 D HN 0.435 nan 8.370 nan 0.000 0.455 113 E N 0.655 120.903 120.200 0.079 0.000 2.152 113 E HA -0.138 4.224 4.350 0.020 0.000 0.192 113 E C 1.690 178.263 176.600 -0.043 0.000 0.983 113 E CA 0.723 57.126 56.400 0.004 0.000 0.818 113 E CB -0.245 29.473 29.700 0.030 0.000 0.758 113 E HN 0.042 nan 8.360 nan 0.000 0.467 114 N N -0.023 118.694 118.700 0.028 0.000 2.069 114 N HA -0.139 4.613 4.740 0.020 0.000 0.191 114 N C 1.727 177.265 175.510 0.047 0.000 1.031 114 N CA 1.654 54.740 53.050 0.061 0.000 0.852 114 N CB -0.412 38.121 38.487 0.076 0.000 1.018 114 N HN 0.135 nan 8.380 nan 0.000 0.423 115 V N 1.391 121.276 119.914 -0.049 0.000 2.287 115 V HA -0.185 3.947 4.120 0.020 0.000 0.248 115 V C 2.726 178.720 176.094 -0.166 0.000 1.053 115 V CA 1.912 64.077 62.300 -0.224 0.000 1.027 115 V CB -0.577 31.087 31.823 -0.264 0.000 0.646 115 V HN 0.389 nan 8.190 nan 0.000 0.447 116 R N -0.104 120.336 120.500 -0.100 0.000 2.070 116 R HA -0.149 4.203 4.340 0.020 0.000 0.233 116 R C 2.319 178.556 176.300 -0.104 0.000 1.137 116 R CA 2.076 58.122 56.100 -0.090 0.000 0.945 116 R CB -0.364 29.897 30.300 -0.066 0.000 0.845 116 R HN 0.453 nan 8.270 nan 0.000 0.430 117 I N 0.285 120.786 120.570 -0.115 0.000 2.208 117 I HA -0.276 3.905 4.170 0.020 0.000 0.245 117 I C 2.197 178.257 176.117 -0.094 0.000 1.097 117 I CA 1.685 62.914 61.300 -0.117 0.000 1.363 117 I CB -0.366 37.537 38.000 -0.161 0.000 1.051 117 I HN 0.299 nan 8.210 nan 0.000 0.413 118 T N 0.491 114.995 114.554 -0.082 0.000 2.708 118 T HA -0.179 4.183 4.350 0.020 0.000 0.266 118 T C 1.920 176.534 174.700 -0.145 0.000 1.037 118 T CA 1.224 63.272 62.100 -0.086 0.000 1.146 118 T CB -0.135 68.702 68.868 -0.052 0.000 0.865 118 T HN 0.280 nan 8.240 nan 0.000 0.435 119 K N 0.760 121.056 120.400 -0.173 0.000 2.063 119 K HA -0.172 4.160 4.320 0.020 0.000 0.208 119 K C 2.429 178.954 176.600 -0.126 0.000 1.048 119 K CA 1.501 57.689 56.287 -0.166 0.000 0.928 119 K CB -0.147 32.266 32.500 -0.144 0.000 0.713 119 K HN 0.513 nan 8.250 nan 0.000 0.442 120 E N 0.765 120.905 120.200 -0.100 0.000 2.110 120 E HA -0.170 4.192 4.350 0.020 0.000 0.193 120 E C 1.830 178.394 176.600 -0.059 0.000 0.988 120 E CA 1.056 57.412 56.400 -0.072 0.000 0.804 120 E CB 0.150 29.805 29.700 -0.075 0.000 0.745 120 E HN 0.017 nan 8.360 nan 0.000 0.458 121 V N 0.410 120.278 119.914 -0.077 0.000 2.453 121 V HA -0.178 3.954 4.120 0.020 0.000 0.247 121 V C 2.359 178.397 176.094 -0.093 0.000 1.048 121 V CA 1.139 63.407 62.300 -0.053 0.000 1.049 121 V CB 0.153 31.942 31.823 -0.057 0.000 0.672 121 V HN 0.224 nan 8.190 nan 0.000 0.457 122 V N 0.308 120.106 119.914 -0.194 0.000 2.343 122 V HA -0.248 3.883 4.120 0.020 0.000 0.247 122 V C 2.678 178.546 176.094 -0.377 0.000 1.051 122 V CA 1.997 64.046 62.300 -0.418 0.000 1.036 122 V CB -0.944 30.618 31.823 -0.435 0.000 0.654 122 V HN 0.563 nan 8.190 nan 0.000 0.451 123 A N -1.006 121.709 122.820 -0.174 0.000 1.877 123 A HA -0.276 4.056 4.320 0.020 0.000 0.216 123 A C 2.159 179.725 177.584 -0.030 0.000 1.186 123 A CA 2.163 54.148 52.037 -0.086 0.000 0.620 123 A CB -0.796 18.187 19.000 -0.029 0.000 0.822 123 A HN 0.613 nan 8.150 nan 0.000 0.443 124 Y N 0.462 120.697 120.300 -0.108 0.000 2.114 124 Y HA -0.075 4.486 4.550 0.019 0.000 0.284 124 Y C 2.733 178.597 175.900 -0.060 0.000 1.143 124 Y CA 1.403 59.461 58.100 -0.070 0.000 1.135 124 Y CB -0.547 37.874 38.460 -0.064 0.000 0.980 124 Y HN 0.311 nan 8.280 nan 0.000 0.499 125 A N -0.537 122.285 122.820 0.003 0.000 1.877 125 A HA -0.241 4.091 4.320 0.020 0.000 0.216 125 A C 1.988 179.549 177.584 -0.039 0.000 1.186 125 A CA 2.040 54.060 52.037 -0.028 0.000 0.620 125 A CB -1.340 17.663 19.000 0.005 0.000 0.822 125 A HN 0.752 nan 8.150 nan 0.000 0.443 126 H N -0.977 117.937 119.070 -0.260 0.000 2.457 126 H HA 0.029 4.596 4.556 0.019 0.000 0.294 126 H C 2.353 177.582 175.328 -0.164 0.000 1.064 126 H CA 0.410 56.184 56.048 -0.456 0.000 1.330 126 H CB 0.049 29.286 29.762 -0.875 0.000 1.395 126 H HN 0.576 nan 8.280 nan 0.000 0.541 127 A N 1.082 123.884 122.820 -0.031 0.000 2.125 127 A HA -0.120 4.211 4.320 0.020 0.000 0.219 127 A C 2.007 179.552 177.584 -0.066 0.000 1.156 127 A CA 0.997 53.008 52.037 -0.045 0.000 0.671 127 A CB -0.035 18.896 19.000 -0.115 0.000 0.794 127 A HN 0.300 nan 8.150 nan 0.000 0.459 128 R N -1.870 118.579 120.500 -0.085 0.000 2.334 128 R HA 0.220 4.571 4.340 0.020 0.000 0.212 128 R C 1.237 177.535 176.300 -0.004 0.000 0.897 128 R CA 0.775 56.834 56.100 -0.068 0.000 1.056 128 R CB -0.000 30.238 30.300 -0.103 0.000 1.046 128 R HN 0.763 nan 8.270 nan 0.000 0.513 129 G N 1.125 109.969 108.800 0.074 0.000 2.175 129 G HA2 -0.255 3.717 3.960 0.020 0.000 0.244 129 G HA3 -0.255 3.717 3.960 0.020 0.000 0.244 129 G C 0.202 175.211 174.900 0.182 0.000 0.982 129 G CA 0.108 45.284 45.100 0.127 0.000 0.641 129 G HN 0.129 nan 8.290 nan 0.000 0.527 130 V N 1.996 122.001 119.914 0.153 0.000 2.555 130 V HA 0.492 4.624 4.120 0.020 0.000 0.286 130 V C 1.098 177.348 176.094 0.261 0.000 1.044 130 V CA 0.308 62.718 62.300 0.183 0.000 1.026 130 V CB 1.492 33.396 31.823 0.136 0.000 0.981 130 V HN 0.415 nan 8.190 nan 0.000 0.480 131 S N 3.596 119.465 115.700 0.281 0.000 2.603 131 S HA 0.551 5.033 4.470 0.020 0.000 0.268 131 S C -0.268 174.484 174.600 0.252 0.000 1.317 131 S CA -0.557 57.829 58.200 0.309 0.000 1.012 131 S CB 1.487 64.849 63.200 0.269 0.000 0.926 131 S HN 0.502 nan 8.310 nan 0.000 0.539 132 V N 1.770 121.823 119.914 0.232 0.000 2.577 132 V HA 0.417 4.549 4.120 0.020 0.000 0.303 132 V C -0.177 176.009 176.094 0.154 0.000 1.042 132 V CA -0.707 61.680 62.300 0.146 0.000 0.872 132 V CB 1.662 33.487 31.823 0.002 0.000 0.998 132 V HN 0.909 nan 8.190 nan 0.000 0.423 133 E N 3.364 123.675 120.200 0.185 0.000 2.166 133 E HA 0.782 5.144 4.350 0.020 0.000 0.275 133 E C -0.522 176.156 176.600 0.130 0.000 0.941 133 E CA -0.341 56.162 56.400 0.172 0.000 0.784 133 E CB 1.892 31.740 29.700 0.246 0.000 1.115 133 E HN 0.873 nan 8.360 nan 0.000 0.399 134 A N 3.941 126.840 122.820 0.131 0.000 2.443 134 A HA 0.624 4.956 4.320 0.020 0.000 0.278 134 A C -1.009 176.588 177.584 0.021 0.000 1.252 134 A CA -0.684 51.424 52.037 0.118 0.000 0.816 134 A CB 1.650 20.827 19.000 0.295 0.000 1.369 134 A HN 0.723 nan 8.150 nan 0.000 0.446 135 E N -0.681 119.463 120.200 -0.093 0.000 2.314 135 E HA 0.558 4.920 4.350 0.020 0.000 0.272 135 E C -2.355 173.997 176.600 -0.413 0.000 0.884 135 E CA -0.587 55.686 56.400 -0.211 0.000 0.753 135 E CB 1.907 31.494 29.700 -0.190 0.000 1.213 135 E HN 0.498 nan 8.360 nan 0.000 0.432 136 L N 3.966 124.932 121.223 -0.429 0.000 2.406 136 L HA 0.776 5.128 4.340 0.020 0.000 0.270 136 L C -0.531 176.191 176.870 -0.247 0.000 0.982 136 L CA 0.617 55.170 54.840 -0.478 0.000 0.843 136 L CB 1.355 43.040 42.059 -0.622 0.000 1.225 136 L HN 0.698 nan 8.230 nan 0.000 0.412 137 G N 2.111 110.792 108.800 -0.198 0.000 2.539 137 G HA2 0.248 4.220 3.960 0.020 0.000 0.686 137 G HA3 0.248 4.220 3.960 0.020 0.000 0.686 137 G C -0.690 174.111 174.900 -0.164 0.000 1.258 137 G CA -0.464 44.547 45.100 -0.147 0.000 0.846 137 G HN 1.020 nan 8.290 nan 0.000 0.647 138 T N -0.732 113.723 114.554 -0.165 0.000 2.885 138 T HA 0.758 5.120 4.350 0.020 0.000 0.285 138 T C 0.636 175.271 174.700 -0.110 0.000 1.019 138 T CA -0.906 61.087 62.100 -0.179 0.000 1.010 138 T CB 1.722 70.397 68.868 -0.321 0.000 1.022 138 T HN 0.825 nan 8.240 nan 0.000 0.466 139 L N 1.772 122.944 121.223 -0.084 0.000 2.452 139 L HA 0.645 4.997 4.340 0.020 0.000 0.267 139 L C 1.084 177.907 176.870 -0.080 0.000 1.188 139 L CA 0.115 54.892 54.840 -0.105 0.000 0.821 139 L CB 0.263 42.202 42.059 -0.200 0.000 1.102 139 L HN 1.242 nan 8.230 nan 0.000 0.470 140 G N 0.679 109.429 108.800 -0.083 0.000 2.317 140 G HA2 0.306 4.278 3.960 0.020 0.000 0.445 140 G HA3 0.306 4.278 3.960 0.020 0.000 0.445 140 G C -0.752 174.120 174.900 -0.046 0.000 1.486 140 G CA -0.514 44.548 45.100 -0.063 0.000 0.991 140 G HN 0.883 nan 8.290 nan 0.000 0.660 141 G N -1.130 107.642 108.800 -0.047 0.000 2.504 141 G HA2 0.580 4.552 3.960 0.020 0.000 0.288 141 G HA3 0.580 4.552 3.960 0.020 0.000 0.288 141 G C 1.146 176.064 174.900 0.030 0.000 1.182 141 G CA -0.445 44.652 45.100 -0.005 0.000 0.894 141 G HN 0.758 nan 8.290 nan 0.000 0.521 142 I N -0.559 120.054 120.570 0.072 0.000 2.333 142 I HA 0.022 4.204 4.170 0.020 0.000 0.246 142 I C 1.681 177.831 176.117 0.056 0.000 1.106 142 I CA 0.491 61.826 61.300 0.059 0.000 1.411 142 I CB -0.044 37.997 38.000 0.069 0.000 1.082 142 I HN 0.547 nan 8.210 nan 0.000 0.420 150 V N 3.197 123.091 119.914 -0.033 0.000 2.584 150 V HA 0.188 4.320 4.120 0.020 0.000 0.303 150 V C 0.044 176.106 176.094 -0.054 0.000 1.035 150 V CA 0.697 62.969 62.300 -0.047 0.000 1.172 150 V CB 0.439 32.244 31.823 -0.030 0.000 0.896 150 V HN 0.531 nan 8.190 nan 0.000 0.486 151 Q N 5.407 125.159 119.800 -0.081 0.000 2.431 151 Q HA 0.500 4.852 4.340 0.020 0.000 0.249 151 Q C -0.669 175.291 176.000 -0.066 0.000 1.025 151 Q CA -0.322 55.438 55.803 -0.072 0.000 0.835 151 Q CB 1.364 30.045 28.738 -0.095 0.000 1.207 151 Q HN 0.625 nan 8.270 nan 0.000 0.490 152 L N 1.332 122.529 121.223 -0.042 0.000 2.464 152 L HA 0.210 4.562 4.340 0.020 0.000 0.264 152 L C 0.538 177.385 176.870 -0.038 0.000 1.199 152 L CA -0.301 54.519 54.840 -0.034 0.000 0.818 152 L CB 0.440 42.490 42.059 -0.015 0.000 1.102 152 L HN 0.503 nan 8.230 nan 0.000 0.473 153 T N 0.983 115.514 114.554 -0.039 0.000 2.888 153 T HA 0.048 4.410 4.350 0.020 0.000 0.301 153 T C 0.098 174.787 174.700 -0.018 0.000 1.001 153 T CA -0.179 61.897 62.100 -0.039 0.000 1.147 153 T CB 0.606 69.447 68.868 -0.045 0.000 0.931 153 T HN 0.390 nan 8.240 nan 0.000 0.541 154 E N 5.036 125.232 120.200 -0.007 0.000 2.044 154 E HA 0.265 4.627 4.350 0.020 0.000 0.282 154 E C -1.932 174.678 176.600 0.017 0.000 1.031 154 E CA -2.652 53.750 56.400 0.004 0.000 0.824 154 E CB 0.983 30.686 29.700 0.006 0.000 1.076 154 E HN 0.179 nan 8.360 nan 0.000 0.395 155 P HA -0.224 nan 4.420 nan 0.000 0.217 155 P C 0.859 178.180 177.300 0.034 0.000 1.151 155 P CA 1.234 64.346 63.100 0.020 0.000 0.849 155 P CB 0.304 32.010 31.700 0.010 0.000 0.787 156 Q N -0.679 119.136 119.800 0.025 0.000 2.119 156 Q HA -0.131 4.220 4.340 0.020 0.000 0.201 156 Q C 1.683 177.713 176.000 0.051 0.000 0.972 156 Q CA 1.311 57.130 55.803 0.026 0.000 0.847 156 Q CB -0.908 27.831 28.738 0.003 0.000 0.903 156 Q HN 0.342 nan 8.270 nan 0.000 0.433 157 D N 0.644 121.080 120.400 0.060 0.000 2.144 157 D HA -0.057 4.595 4.640 0.020 0.000 0.200 157 D C 1.738 178.209 176.300 0.285 0.000 0.978 157 D CA 1.236 55.318 54.000 0.136 0.000 0.833 157 D CB -0.092 40.785 40.800 0.128 0.000 0.961 157 D HN 0.213 nan 8.370 nan 0.000 0.470 158 A N 0.936 123.859 122.820 0.171 0.000 1.933 158 A HA -0.228 4.104 4.320 0.020 0.000 0.218 158 A C 2.062 179.766 177.584 0.200 0.000 1.175 158 A CA 1.844 53.977 52.037 0.159 0.000 0.628 158 A CB -0.479 18.561 19.000 0.066 0.000 0.814 158 A HN 0.220 nan 8.150 nan 0.000 0.444 159 K N -0.104 120.384 120.400 0.147 0.000 2.025 159 K HA -0.151 4.180 4.320 0.020 0.000 0.207 159 K C 1.972 178.666 176.600 0.157 0.000 1.049 159 K CA 1.686 58.044 56.287 0.120 0.000 0.933 159 K CB -0.202 32.342 32.500 0.073 0.000 0.714 159 K HN 0.398 nan 8.250 nan 0.000 0.438 160 K N -0.144 120.378 120.400 0.203 0.000 2.057 160 K HA -0.145 4.187 4.320 0.020 0.000 0.207 160 K C 1.971 178.771 176.600 0.334 0.000 1.049 160 K CA 1.647 58.081 56.287 0.245 0.000 0.931 160 K CB -0.294 32.351 32.500 0.243 0.000 0.714 160 K HN 0.144 nan 8.250 nan 0.000 0.440 161 F N 1.134 121.247 119.950 0.271 0.000 2.126 161 F HA -0.243 4.296 4.527 0.019 0.000 0.299 161 F C 1.830 177.628 175.800 -0.003 0.000 1.096 161 F CA 1.216 59.238 58.000 0.037 0.000 1.255 161 F CB -0.116 38.829 39.000 -0.091 0.000 0.997 161 F HN -0.258 nan 8.300 nan 0.000 0.479 162 V N 0.102 120.121 119.914 0.175 0.000 2.427 162 V HA -0.256 3.876 4.120 0.020 0.000 0.248 162 V C 2.222 178.303 176.094 -0.021 0.000 1.051 162 V CA 2.146 64.480 62.300 0.056 0.000 1.048 162 V CB -0.616 31.279 31.823 0.120 0.000 0.666 162 V HN 0.324 nan 8.190 nan 0.000 0.456 163 E N -0.031 120.180 120.200 0.018 0.000 2.077 163 E HA -0.174 4.188 4.350 0.020 0.000 0.193 163 E C 2.155 178.735 176.600 -0.032 0.000 0.989 163 E CA 1.211 57.616 56.400 0.008 0.000 0.800 163 E CB -0.122 29.601 29.700 0.037 0.000 0.746 163 E HN 0.508 nan 8.360 nan 0.000 0.452 164 L N 0.046 121.229 121.223 -0.066 0.000 2.240 164 L HA -0.069 4.283 4.340 0.020 0.000 0.211 164 L C 2.463 179.208 176.870 -0.208 0.000 1.106 164 L CA 1.339 56.114 54.840 -0.108 0.000 0.793 164 L CB -0.228 41.783 42.059 -0.080 0.000 0.927 164 L HN 0.303 nan 8.230 nan 0.000 0.446 165 T N -5.157 109.202 114.554 -0.325 0.000 3.034 165 T HA 0.209 4.571 4.350 0.020 0.000 0.248 165 T C 1.521 176.104 174.700 -0.195 0.000 1.040 165 T CA 0.535 62.422 62.100 -0.356 0.000 1.107 165 T CB 0.574 69.047 68.868 -0.658 0.000 0.932 165 T HN 0.312 nan 8.240 nan 0.000 0.474 166 G N 1.936 110.672 108.800 -0.107 0.000 2.153 166 G HA2 -0.226 3.746 3.960 0.020 0.000 0.252 166 G HA3 -0.226 3.746 3.960 0.020 0.000 0.252 166 G C 0.228 175.173 174.900 0.076 0.000 0.994 166 G CA 0.219 45.329 45.100 0.017 0.000 0.698 166 G HN 1.509 nan 8.290 nan 0.000 0.521 167 V N -2.588 117.327 119.914 0.002 0.000 2.963 167 V HA 0.401 4.533 4.120 0.020 0.000 0.306 167 V C 1.221 177.398 176.094 0.138 0.000 1.077 167 V CA 0.630 62.966 62.300 0.061 0.000 1.124 167 V CB 1.022 32.881 31.823 0.060 0.000 0.987 167 V HN 0.185 nan 8.190 nan 0.000 0.487 168 D N 2.170 122.678 120.400 0.181 0.000 2.289 168 D HA 0.316 4.968 4.640 0.020 0.000 0.207 168 D C 0.663 177.011 176.300 0.080 0.000 0.966 168 D CA 1.609 55.699 54.000 0.149 0.000 0.868 168 D CB 0.833 41.753 40.800 0.200 0.000 0.943 168 D HN 0.931 nan 8.370 nan 0.000 0.514 169 A N 0.435 123.307 122.820 0.088 0.000 2.604 169 A HA 0.563 4.895 4.320 0.020 0.000 0.295 169 A C -1.990 175.644 177.584 0.084 0.000 1.067 169 A CA -0.625 51.445 52.037 0.056 0.000 0.683 169 A CB 1.743 20.759 19.000 0.026 0.000 1.281 169 A HN 0.064 nan 8.150 nan 0.000 0.407 170 L N 1.213 122.474 121.223 0.063 0.000 2.381 170 L HA 0.825 5.177 4.340 0.020 0.000 0.274 170 L C 0.141 177.033 176.870 0.038 0.000 0.988 170 L CA -0.070 54.809 54.840 0.066 0.000 0.824 170 L CB 1.674 43.775 42.059 0.070 0.000 1.263 170 L HN 1.199 nan 8.230 nan 0.000 0.410 171 A N 4.860 127.699 122.820 0.032 0.000 2.328 171 A HA 0.637 4.969 4.320 0.020 0.000 0.284 171 A C -0.368 177.195 177.584 -0.035 0.000 1.160 171 A CA -0.153 51.911 52.037 0.045 0.000 0.818 171 A CB 0.469 19.485 19.000 0.026 0.000 1.087 171 A HN 0.992 nan 8.150 nan 0.000 0.504 172 V N -0.223 119.686 119.914 -0.008 0.000 2.732 172 V HA 0.893 5.024 4.120 0.020 0.000 0.310 172 V C 0.259 176.330 176.094 -0.037 0.000 1.053 172 V CA -0.488 61.790 62.300 -0.037 0.000 0.957 172 V CB 1.408 33.219 31.823 -0.021 0.000 1.018 172 V HN 1.429 nan 8.190 nan 0.000 0.452 173 A N 4.438 127.226 122.820 -0.053 0.000 2.256 173 A HA 0.801 5.133 4.320 0.020 0.000 0.317 173 A C 0.097 177.669 177.584 -0.021 0.000 1.318 173 A CA -0.445 51.564 52.037 -0.048 0.000 0.894 173 A CB 0.145 19.101 19.000 -0.074 0.000 1.165 173 A HN 1.662 nan 8.150 nan 0.000 0.525 174 I N 0.013 120.584 120.570 0.002 0.000 3.597 174 I HA 0.577 4.759 4.170 0.020 0.000 0.323 174 I C 0.684 176.833 176.117 0.053 0.000 1.535 174 I CA 0.058 61.373 61.300 0.024 0.000 1.028 174 I CB 0.416 38.434 38.000 0.031 0.000 1.354 174 I HN 0.897 nan 8.210 nan 0.000 0.544 175 G N 1.637 110.464 108.800 0.045 0.000 2.179 175 G HA2 -0.254 3.718 3.960 0.020 0.000 0.220 175 G HA3 -0.254 3.718 3.960 0.020 0.000 0.220 175 G C 0.298 175.254 174.900 0.093 0.000 0.990 175 G CA 0.156 45.306 45.100 0.083 0.000 0.646 175 G HN 0.702 nan 8.290 nan 0.000 0.517 176 T N -0.811 113.776 114.554 0.056 0.000 2.847 176 T HA 0.802 5.164 4.350 0.020 0.000 0.279 176 T C 0.278 174.929 174.700 -0.081 0.000 0.984 176 T CA 0.623 62.733 62.100 0.018 0.000 0.988 176 T CB 2.036 70.940 68.868 0.059 0.000 1.040 176 T HN 1.768 nan 8.240 nan 0.000 0.528 177 S N -0.921 114.703 115.700 -0.127 0.000 2.588 177 S HA 0.419 4.901 4.470 0.020 0.000 0.269 177 S C -1.072 173.483 174.600 -0.075 0.000 1.157 177 S CA -1.173 56.933 58.200 -0.157 0.000 0.824 177 S CB 0.321 63.431 63.200 -0.150 0.000 1.126 177 S HN 0.920 nan 8.310 nan 0.000 0.464 178 H N 0.182 119.248 119.070 -0.006 0.000 2.690 178 H HA 0.595 5.163 4.556 0.021 0.000 0.365 178 H C 1.131 176.451 175.328 -0.013 0.000 1.142 178 H CA 0.809 56.859 56.048 0.004 0.000 1.417 178 H CB 0.489 30.256 29.762 0.009 0.000 1.446 178 H HN 1.325 nan 8.280 nan 0.000 0.599 179 G N -0.444 108.428 108.800 0.120 0.000 2.592 179 G HA2 -0.007 3.964 3.960 0.020 0.000 0.684 179 G HA3 -0.007 3.964 3.960 0.020 0.000 0.684 179 G C 0.151 175.019 174.900 -0.052 0.000 1.291 179 G CA -0.286 44.843 45.100 0.048 0.000 0.891 179 G HN 0.786 nan 8.290 nan 0.000 0.544 180 A N -0.747 121.958 122.820 -0.192 0.000 2.345 180 A HA 0.605 4.937 4.320 0.020 0.000 0.225 180 A C 0.305 177.417 177.584 -0.787 0.000 1.243 180 A CA 0.757 52.506 52.037 -0.479 0.000 0.875 180 A CB -0.098 18.547 19.000 -0.592 0.000 0.929 180 A HN 1.097 nan 8.150 nan 0.000 0.502 181 Y N -0.307 119.981 120.300 -0.020 0.000 2.470 181 Y HA 0.282 4.844 4.550 0.020 0.000 0.352 181 Y C 1.077 176.913 175.900 -0.108 0.000 0.967 181 Y CA -0.843 57.239 58.100 -0.029 0.000 1.121 181 Y CB 0.404 38.855 38.460 -0.016 0.000 1.149 181 Y HN 0.132 nan 8.280 nan 0.000 0.641 182 K N 0.339 120.647 120.400 -0.153 0.000 2.155 182 K HA 0.075 4.407 4.320 0.020 0.000 0.203 182 K C -0.559 175.530 176.600 -0.851 0.000 1.052 182 K CA 1.164 57.130 56.287 -0.535 0.000 0.948 182 K CB 0.248 32.295 32.500 -0.756 0.000 0.728 182 K HN 0.203 nan 8.250 nan 0.000 0.448 183 F N -0.285 119.707 119.950 0.070 0.000 2.588 183 F HA 0.296 4.835 4.527 0.020 0.000 0.310 183 F C 0.870 176.711 175.800 0.068 0.000 1.082 183 F CA -1.210 56.825 58.000 0.057 0.000 0.929 183 F CB 1.578 40.603 39.000 0.042 0.000 1.254 183 F HN -0.411 nan 8.300 nan 0.000 0.455 184 K N 0.406 120.937 120.400 0.219 0.000 2.103 184 K HA -0.046 4.286 4.320 0.020 0.000 0.207 184 K C 0.265 176.949 176.600 0.141 0.000 1.048 184 K CA 1.534 57.908 56.287 0.146 0.000 0.930 184 K CB -0.019 32.542 32.500 0.102 0.000 0.716 184 K HN 0.666 nan 8.250 nan 0.000 0.444 185 S N -1.284 114.506 115.700 0.150 0.000 2.570 185 S HA 0.201 4.683 4.470 0.020 0.000 0.270 185 S C 0.118 174.777 174.600 0.099 0.000 1.149 185 S CA -1.046 57.219 58.200 0.108 0.000 0.837 185 S CB 1.743 64.984 63.200 0.068 0.000 1.124 185 S HN 0.148 nan 8.310 nan 0.000 0.465 186 E N 1.092 121.333 120.200 0.068 0.000 2.347 186 E HA -0.071 4.291 4.350 0.020 0.000 0.196 186 E C 1.592 178.182 176.600 -0.016 0.000 1.008 186 E CA 1.135 57.552 56.400 0.029 0.000 0.852 186 E CB -0.232 29.485 29.700 0.029 0.000 0.783 186 E HN 0.758 nan 8.360 nan 0.000 0.505 187 S N 0.461 116.161 115.700 -0.001 0.000 2.496 187 S HA -0.076 4.406 4.470 0.020 0.000 0.224 187 S C 0.639 175.223 174.600 -0.028 0.000 0.996 187 S CA 0.417 58.609 58.200 -0.014 0.000 0.927 187 S CB 0.224 63.424 63.200 -0.000 0.000 0.774 187 S HN 0.022 nan 8.310 nan 0.000 0.524 188 D N 0.662 121.048 120.400 -0.023 0.000 2.400 188 D HA 0.431 5.083 4.640 0.020 0.000 0.272 188 D C -1.322 174.934 176.300 -0.074 0.000 1.220 188 D CA -0.317 53.665 54.000 -0.030 0.000 0.897 188 D CB 0.244 41.052 40.800 0.014 0.000 1.134 188 D HN 0.303 nan 8.370 nan 0.000 0.507 189 I N 3.015 123.456 120.570 -0.214 0.000 2.354 189 I HA 0.397 4.578 4.170 0.020 0.000 0.286 189 I C -0.001 175.913 176.117 -0.339 0.000 1.007 189 I CA -0.682 60.297 61.300 -0.535 0.000 1.167 189 I CB 1.118 38.633 38.000 -0.809 0.000 1.320 189 I HN -0.068 nan 8.210 nan 0.000 0.458 190 R N 6.790 127.180 120.500 -0.182 0.000 2.393 190 R HA 0.745 5.097 4.340 0.020 0.000 0.315 190 R C -1.115 175.201 176.300 0.028 0.000 0.952 190 R CA -0.503 55.566 56.100 -0.053 0.000 0.842 190 R CB 1.907 32.214 30.300 0.011 0.000 1.163 190 R HN 0.504 nan 8.270 nan 0.000 0.450 191 L N 0.812 122.041 121.223 0.011 0.000 2.279 191 L HA 0.711 5.063 4.340 0.020 0.000 0.262 191 L C 0.130 177.029 176.870 0.048 0.000 1.019 191 L CA -1.053 53.826 54.840 0.066 0.000 0.823 191 L CB 2.073 44.172 42.059 0.067 0.000 1.358 191 L HN 0.672 nan 8.230 nan 0.000 0.432 192 A N 1.125 123.978 122.820 0.054 0.000 3.257 192 A HA 0.351 4.683 4.320 0.020 0.000 0.308 192 A C 1.031 178.640 177.584 0.042 0.000 1.175 192 A CA -0.419 51.642 52.037 0.039 0.000 1.018 192 A CB -0.686 18.332 19.000 0.030 0.000 1.088 192 A HN 0.713 nan 8.150 nan 0.000 0.567 193 I N -2.951 117.653 120.570 0.057 0.000 2.676 193 I HA -0.092 4.090 4.170 0.020 0.000 0.259 193 I C 1.036 177.195 176.117 0.070 0.000 1.194 193 I CA 0.799 62.144 61.300 0.074 0.000 1.473 193 I CB -0.462 37.621 38.000 0.138 0.000 1.096 193 I HN 0.128 nan 8.210 nan 0.000 0.443 194 D N 2.364 122.803 120.400 0.065 0.000 2.190 194 D HA -0.212 4.440 4.640 0.020 0.000 0.200 194 D C 2.301 178.620 176.300 0.031 0.000 0.992 194 D CA 1.602 55.637 54.000 0.058 0.000 0.854 194 D CB -0.243 40.581 40.800 0.040 0.000 0.936 194 D HN 0.615 nan 8.370 nan 0.000 0.462 195 R N 0.178 120.690 120.500 0.020 0.000 2.297 195 R HA 0.089 4.441 4.340 0.020 0.000 0.197 195 R C 1.679 177.977 176.300 -0.004 0.000 0.943 195 R CA 0.226 56.331 56.100 0.007 0.000 1.038 195 R CB -0.275 30.029 30.300 0.006 0.000 0.957 195 R HN 0.007 nan 8.270 nan 0.000 0.484 196 V N 2.064 121.972 119.914 -0.010 0.000 2.255 196 V HA -0.292 3.839 4.120 0.020 0.000 0.247 196 V C 2.441 178.511 176.094 -0.040 0.000 1.051 196 V CA 2.262 64.545 62.300 -0.029 0.000 1.018 196 V CB -0.595 31.200 31.823 -0.046 0.000 0.641 196 V HN 0.295 nan 8.190 nan 0.000 0.445 197 K N 0.557 120.929 120.400 -0.046 0.000 2.032 197 K HA -0.173 4.159 4.320 0.020 0.000 0.209 197 K C 2.130 178.713 176.600 -0.028 0.000 1.048 197 K CA 2.380 58.639 56.287 -0.046 0.000 0.927 197 K CB -1.078 31.397 32.500 -0.042 0.000 0.712 197 K HN 0.522 nan 8.250 nan 0.000 0.441 198 T N 1.087 115.631 114.554 -0.016 0.000 2.708 198 T HA -0.093 4.269 4.350 0.020 0.000 0.266 198 T C 1.888 176.583 174.700 -0.007 0.000 1.037 198 T CA 1.783 63.878 62.100 -0.009 0.000 1.146 198 T CB -0.271 68.596 68.868 -0.002 0.000 0.865 198 T HN 0.182 nan 8.240 nan 0.000 0.435 199 I N 0.961 121.526 120.570 -0.008 0.000 2.286 199 I HA -0.175 4.007 4.170 0.020 0.000 0.248 199 I C 2.772 178.885 176.117 -0.007 0.000 1.115 199 I CA 0.908 62.207 61.300 -0.002 0.000 1.392 199 I CB -0.385 37.613 38.000 -0.004 0.000 1.065 199 I HN 0.233 nan 8.210 nan 0.000 0.418 200 S N 0.572 116.259 115.700 -0.022 0.000 2.356 200 S HA -0.208 4.274 4.470 0.020 0.000 0.223 200 S C 1.744 176.327 174.600 -0.028 0.000 1.032 200 S CA 1.793 59.974 58.200 -0.032 0.000 1.005 200 S CB -0.218 62.952 63.200 -0.050 0.000 0.867 200 S HN 0.376 nan 8.310 nan 0.000 0.449 201 D N 0.824 121.209 120.400 -0.025 0.000 2.117 201 D HA -0.017 4.635 4.640 0.020 0.000 0.198 201 D C 1.946 178.239 176.300 -0.012 0.000 0.982 201 D CA 0.701 54.688 54.000 -0.022 0.000 0.828 201 D CB -0.442 40.346 40.800 -0.020 0.000 0.967 201 D HN 0.282 nan 8.370 nan 0.000 0.464 202 L N 0.837 122.059 121.223 -0.003 0.000 2.046 202 L HA -0.137 4.215 4.340 0.020 0.000 0.208 202 L C 2.614 179.494 176.870 0.016 0.000 1.077 202 L CA 1.742 56.587 54.840 0.009 0.000 0.747 202 L CB -1.166 40.903 42.059 0.017 0.000 0.896 202 L HN 0.180 nan 8.230 nan 0.000 0.432 203 T N -4.803 109.761 114.554 0.017 0.000 2.976 203 T HA 0.202 4.564 4.350 0.020 0.000 0.257 203 T C 1.627 176.330 174.700 0.006 0.000 1.051 203 T CA 0.590 62.706 62.100 0.026 0.000 1.141 203 T CB -0.240 68.651 68.868 0.039 0.000 0.881 203 T HN 0.387 nan 8.240 nan 0.000 0.461 204 G N 2.186 110.979 108.800 -0.012 0.000 2.148 204 G HA2 -0.220 3.752 3.960 0.020 0.000 0.254 204 G HA3 -0.220 3.752 3.960 0.020 0.000 0.254 204 G C 0.083 174.958 174.900 -0.040 0.000 0.981 204 G CA 0.493 45.575 45.100 -0.030 0.000 0.670 204 G HN 1.145 nan 8.290 nan 0.000 0.528 205 I N -3.361 117.191 120.570 -0.029 0.000 3.002 205 I HA 0.816 4.998 4.170 0.020 0.000 0.310 205 I C -2.625 173.464 176.117 -0.047 0.000 1.087 205 I CA -3.449 57.829 61.300 -0.037 0.000 1.017 205 I CB 1.821 39.818 38.000 -0.005 0.000 1.226 205 I HN -0.162 nan 8.210 nan 0.000 0.443 206 P HA 0.244 nan 4.420 nan 0.000 0.265 206 P C -1.033 176.237 177.300 -0.050 0.000 1.193 206 P CA 0.205 63.258 63.100 -0.078 0.000 0.765 206 P CB 0.466 32.108 31.700 -0.096 0.000 0.823 207 L N 2.509 123.696 121.223 -0.060 0.000 2.334 207 L HA 0.614 4.966 4.340 0.020 0.000 0.272 207 L C -0.213 176.630 176.870 -0.047 0.000 1.020 207 L CA -1.153 53.664 54.840 -0.038 0.000 0.812 207 L CB 1.621 43.657 42.059 -0.038 0.000 1.264 207 L HN 0.055 nan 8.230 nan 0.000 0.439 208 V N 1.990 121.899 119.914 -0.009 0.000 2.604 208 V HA 0.464 4.596 4.120 0.020 0.000 0.305 208 V C -0.133 175.993 176.094 0.054 0.000 1.043 208 V CA -0.474 61.827 62.300 0.001 0.000 0.888 208 V CB 1.947 33.808 31.823 0.063 0.000 0.995 208 V HN 0.695 nan 8.190 nan 0.000 0.429 209 M N 4.306 123.904 119.600 -0.004 0.000 2.205 209 M HA 0.510 5.002 4.480 0.020 0.000 0.344 209 M C -0.504 175.822 176.300 0.044 0.000 1.085 209 M CA -0.314 55.009 55.300 0.039 0.000 1.001 209 M CB 1.089 33.673 32.600 -0.027 0.000 1.626 209 M HN 0.715 nan 8.290 nan 0.000 0.442 210 H N 0.600 119.679 119.070 0.015 0.000 2.544 210 H HA 0.325 4.893 4.556 0.021 0.000 0.342 210 H C 0.659 176.016 175.328 0.049 0.000 1.185 210 H CA 0.181 56.265 56.048 0.061 0.000 1.264 210 H CB 1.705 31.512 29.762 0.075 0.000 1.607 210 H HN 0.953 nan 8.280 nan 0.000 0.550 211 G N 1.212 110.149 108.800 0.228 0.000 2.366 211 G HA2 -0.279 3.692 3.960 0.020 0.000 0.299 211 G HA3 -0.279 3.692 3.960 0.020 0.000 0.299 211 G C 0.182 175.153 174.900 0.117 0.000 1.020 211 G CA 0.747 45.952 45.100 0.175 0.000 1.026 211 G HN 0.468 nan 8.290 nan 0.000 0.512 212 S N -0.234 115.536 115.700 0.118 0.000 2.624 212 S HA 0.433 4.915 4.470 0.020 0.000 0.246 212 S C 0.974 175.672 174.600 0.163 0.000 1.072 212 S CA 0.023 58.299 58.200 0.126 0.000 1.045 212 S CB 0.629 63.881 63.200 0.087 0.000 0.851 212 S HN 0.559 nan 8.310 nan 0.000 0.480 213 S N 1.207 116.994 115.700 0.144 0.000 2.576 213 S HA 0.187 4.669 4.470 0.020 0.000 0.276 213 S C 1.164 175.843 174.600 0.131 0.000 1.339 213 S CA -0.302 57.982 58.200 0.139 0.000 1.039 213 S CB 1.044 64.301 63.200 0.094 0.000 0.902 213 S HN 0.379 nan 8.310 nan 0.000 0.516 214 S N 1.024 116.797 115.700 0.122 0.000 2.524 214 S HA 0.083 4.565 4.470 0.020 0.000 0.216 214 S C 0.184 174.829 174.600 0.075 0.000 0.987 214 S CA -0.127 58.139 58.200 0.110 0.000 0.909 214 S CB -0.007 63.253 63.200 0.100 0.000 0.781 214 S HN 0.655 nan 8.310 nan 0.000 0.521 215 V N 2.209 122.150 119.914 0.045 0.000 5.953 215 V HA -0.148 3.984 4.120 0.020 0.000 0.213 215 V C -2.694 173.410 176.094 0.017 0.000 0.673 215 V CA -0.264 62.042 62.300 0.010 0.000 0.618 215 V CB -1.953 29.860 31.823 -0.017 0.000 0.533 215 V HN 0.258 nan 8.190 nan 0.000 0.447 216 P HA 0.152 nan 4.420 nan 0.000 0.268 216 P C 0.920 178.224 177.300 0.006 0.000 1.205 216 P CA -0.140 62.967 63.100 0.011 0.000 0.771 216 P CB 0.808 32.510 31.700 0.002 0.000 0.858 217 K N 3.127 123.531 120.400 0.008 0.000 2.020 217 K HA -0.255 4.077 4.320 0.020 0.000 0.212 217 K C 1.430 178.034 176.600 0.006 0.000 1.050 217 K CA 2.254 58.545 56.287 0.007 0.000 0.929 217 K CB -0.422 32.083 32.500 0.007 0.000 0.714 217 K HN 0.560 nan 8.250 nan 0.000 0.443 218 D N 0.354 120.758 120.400 0.005 0.000 2.104 218 D HA -0.175 4.477 4.640 0.020 0.000 0.194 218 D C 1.978 178.286 176.300 0.014 0.000 0.994 218 D CA 1.511 55.517 54.000 0.009 0.000 0.830 218 D CB -0.744 40.061 40.800 0.008 0.000 0.959 218 D HN 0.185 nan 8.370 nan 0.000 0.452 219 V N 1.006 120.924 119.914 0.008 0.000 2.343 219 V HA -0.243 3.889 4.120 0.020 0.000 0.247 219 V C 2.774 178.874 176.094 0.011 0.000 1.051 219 V CA 2.073 64.378 62.300 0.008 0.000 1.036 219 V CB -0.750 31.072 31.823 -0.003 0.000 0.654 219 V HN 0.282 nan 8.190 nan 0.000 0.451 220 K N -0.151 120.251 120.400 0.003 0.000 2.057 220 K HA -0.230 4.102 4.320 0.020 0.000 0.207 220 K C 1.831 178.436 176.600 0.008 0.000 1.049 220 K CA 1.924 58.212 56.287 0.001 0.000 0.931 220 K CB -0.233 32.264 32.500 -0.004 0.000 0.714 220 K HN 0.446 nan 8.250 nan 0.000 0.440 221 D N 0.719 121.123 120.400 0.006 0.000 2.117 221 D HA -0.205 4.447 4.640 0.020 0.000 0.197 221 D C 1.867 178.164 176.300 -0.005 0.000 0.987 221 D CA 1.214 55.211 54.000 -0.006 0.000 0.829 221 D CB -0.135 40.660 40.800 -0.008 0.000 0.961 221 D HN 0.309 nan 8.370 nan 0.000 0.460 222 M N 0.197 119.821 119.600 0.040 0.000 2.080 222 M HA -0.157 4.335 4.480 0.020 0.000 0.260 222 M C 2.115 178.500 176.300 0.142 0.000 1.068 222 M CA 1.315 56.689 55.300 0.123 0.000 1.109 222 M CB -0.021 32.671 32.600 0.154 0.000 1.342 222 M HN -0.062 nan 8.290 nan 0.000 0.405 223 I N 0.665 121.284 120.570 0.081 0.000 2.163 223 I HA -0.366 3.816 4.170 0.020 0.000 0.243 223 I C 1.827 177.978 176.117 0.057 0.000 1.085 223 I CA 1.299 62.643 61.300 0.074 0.000 1.347 223 I CB -0.693 37.330 38.000 0.040 0.000 1.044 223 I HN 0.403 nan 8.210 nan 0.000 0.408 224 N N 0.724 119.436 118.700 0.020 0.000 2.381 224 N HA -0.181 4.571 4.740 0.020 0.000 0.182 224 N C 1.707 177.181 175.510 -0.060 0.000 1.025 224 N CA 0.903 53.952 53.050 -0.002 0.000 0.888 224 N CB -0.190 38.297 38.487 -0.001 0.000 0.965 224 N HN 0.435 nan 8.380 nan 0.000 0.438 225 K N 0.105 120.418 120.400 -0.144 0.000 2.116 225 K HA -0.059 4.273 4.320 0.020 0.000 0.203 225 K C 0.118 176.443 176.600 -0.458 0.000 1.052 225 K CA 0.856 56.920 56.287 -0.371 0.000 0.952 225 K CB 0.070 32.203 32.500 -0.611 0.000 0.729 225 K HN 0.063 nan 8.250 nan 0.000 0.446 226 Y N 0.084 120.393 120.300 0.016 0.000 2.867 226 Y HA 0.301 4.863 4.550 0.021 0.000 0.351 226 Y C 0.925 176.841 175.900 0.027 0.000 1.046 226 Y CA -0.039 58.075 58.100 0.023 0.000 1.520 226 Y CB 0.769 39.242 38.460 0.021 0.000 1.337 226 Y HN 0.348 nan 8.280 nan 0.000 0.525 227 G N -0.990 107.873 108.800 0.105 0.000 2.213 227 G HA2 -0.244 3.728 3.960 0.020 0.000 0.236 227 G HA3 -0.244 3.728 3.960 0.020 0.000 0.236 227 G C 0.835 175.777 174.900 0.069 0.000 0.991 227 G CA -0.243 44.908 45.100 0.086 0.000 0.629 227 G HN 0.824 nan 8.290 nan 0.000 0.517 228 G N -0.345 108.497 108.800 0.069 0.000 2.667 228 G HA2 0.459 4.431 3.960 0.020 0.000 0.250 228 G HA3 0.459 4.431 3.960 0.020 0.000 0.250 228 G C 0.026 174.956 174.900 0.051 0.000 1.212 228 G CA 0.357 45.492 45.100 0.057 0.000 0.874 228 G HN 0.504 nan 8.290 nan 0.000 0.561 229 K N 0.575 121.010 120.400 0.059 0.000 2.752 229 K HA 0.391 4.723 4.320 0.020 0.000 0.199 229 K C -0.332 176.328 176.600 0.100 0.000 1.069 229 K CA -0.242 56.082 56.287 0.062 0.000 1.033 229 K CB 0.294 32.823 32.500 0.047 0.000 1.229 229 K HN 0.422 nan 8.250 nan 0.000 0.572 230 M N 3.692 123.360 119.600 0.113 0.000 3.718 230 M HA 0.162 4.654 4.480 0.020 0.000 0.421 230 M C -1.963 174.431 176.300 0.157 0.000 1.795 230 M CA -1.239 54.176 55.300 0.192 0.000 0.603 230 M CB 1.295 33.970 32.600 0.125 0.000 1.428 230 M HN 0.151 nan 8.290 nan 0.000 0.514 231 P HA -0.129 nan 4.420 nan 0.000 0.218 231 P C 0.110 177.481 177.300 0.118 0.000 1.149 231 P CA 1.510 64.667 63.100 0.094 0.000 0.817 231 P CB 0.228 31.967 31.700 0.065 0.000 0.785 232 D N -0.411 120.107 120.400 0.196 0.000 2.368 232 D HA 0.228 4.880 4.640 0.020 0.000 0.218 232 D C 0.707 177.169 176.300 0.269 0.000 1.112 232 D CA -0.149 53.978 54.000 0.212 0.000 0.834 232 D CB -0.029 40.883 40.800 0.187 0.000 0.953 232 D HN 0.129 nan 8.370 nan 0.000 0.505 233 A N 0.663 123.579 122.820 0.159 0.000 2.540 233 A HA 0.337 4.669 4.320 0.020 0.000 0.239 233 A C 0.175 177.734 177.584 -0.042 0.000 1.061 233 A CA 0.254 52.195 52.037 -0.159 0.000 0.758 233 A CB 0.441 19.271 19.000 -0.283 0.000 0.991 233 A HN 0.031 nan 8.150 nan 0.000 0.502 234 V N 2.020 121.906 119.914 -0.048 0.000 2.851 234 V HA 0.679 4.811 4.120 0.020 0.000 0.307 234 V C 0.634 176.790 176.094 0.103 0.000 1.129 234 V CA -0.010 62.338 62.300 0.080 0.000 0.932 234 V CB 1.895 33.840 31.823 0.203 0.000 1.024 234 V HN 1.359 nan 8.190 nan 0.000 0.426 235 G N 1.766 110.658 108.800 0.153 0.000 3.075 235 G HA2 0.668 4.640 3.960 0.020 0.000 0.253 235 G HA3 0.668 4.640 3.960 0.020 0.000 0.253 235 G C -0.903 174.213 174.900 0.359 0.000 1.353 235 G CA -0.763 44.449 45.100 0.187 0.000 1.051 235 G HN 0.586 nan 8.290 nan 0.000 0.553 236 V N 2.052 122.154 119.914 0.313 0.000 2.461 236 V HA 0.244 4.376 4.120 0.020 0.000 0.275 236 V C -1.921 174.271 176.094 0.163 0.000 1.047 236 V CA -1.079 61.405 62.300 0.306 0.000 0.955 236 V CB 1.227 33.208 31.823 0.262 0.000 0.988 236 V HN 0.446 nan 8.190 nan 0.000 0.471 237 P HA 0.084 nan 4.420 nan 0.000 0.265 237 P C 0.846 178.201 177.300 0.092 0.000 1.193 237 P CA -0.050 63.084 63.100 0.057 0.000 0.765 237 P CB 0.621 32.321 31.700 0.001 0.000 0.823 238 I N 3.404 124.032 120.570 0.097 0.000 2.361 238 I HA -0.281 3.901 4.170 0.020 0.000 0.251 238 I C 1.477 177.671 176.117 0.129 0.000 1.133 238 I CA 1.861 63.241 61.300 0.134 0.000 1.413 238 I CB -0.349 37.711 38.000 0.100 0.000 1.073 238 I HN 0.315 nan 8.210 nan 0.000 0.424 239 E N -0.149 120.102 120.200 0.085 0.000 2.153 239 E HA -0.151 4.211 4.350 0.020 0.000 0.194 239 E C 2.256 178.916 176.600 0.099 0.000 0.988 239 E CA 1.395 57.843 56.400 0.080 0.000 0.811 239 E CB -0.501 29.223 29.700 0.039 0.000 0.746 239 E HN 0.384 nan 8.360 nan 0.000 0.466 240 S N 0.283 116.034 115.700 0.085 0.000 2.383 240 S HA -0.054 4.428 4.470 0.020 0.000 0.227 240 S C 1.931 176.610 174.600 0.133 0.000 1.026 240 S CA 0.801 59.060 58.200 0.098 0.000 0.981 240 S CB -0.195 63.041 63.200 0.060 0.000 0.818 240 S HN 0.201 nan 8.310 nan 0.000 0.472 241 I N 0.755 121.405 120.570 0.135 0.000 2.353 241 I HA -0.090 4.092 4.170 0.020 0.000 0.248 241 I C 2.106 178.288 176.117 0.109 0.000 1.119 241 I CA 0.663 62.032 61.300 0.113 0.000 1.417 241 I CB -0.359 37.746 38.000 0.175 0.000 1.078 241 I HN 0.121 nan 8.210 nan 0.000 0.421 242 V N 0.605 120.618 119.914 0.166 0.000 2.407 242 V HA -0.337 3.795 4.120 0.020 0.000 0.248 242 V C 2.498 178.673 176.094 0.136 0.000 1.055 242 V CA 2.109 64.507 62.300 0.163 0.000 1.049 242 V CB -0.915 31.009 31.823 0.167 0.000 0.662 242 V HN 0.540 nan 8.190 nan 0.000 0.455 243 H N 0.247 119.346 119.070 0.048 0.000 2.326 243 H HA -0.127 4.441 4.556 0.020 0.000 0.301 243 H C 2.292 177.629 175.328 0.016 0.000 1.081 243 H CA 1.629 57.694 56.048 0.029 0.000 1.334 243 H CB 0.137 29.912 29.762 0.022 0.000 1.385 243 H HN 0.400 nan 8.280 nan 0.000 0.504 244 A N 1.292 124.086 122.820 -0.042 0.000 1.940 244 A HA -0.152 4.180 4.320 0.020 0.000 0.219 244 A C 2.630 180.138 177.584 -0.126 0.000 1.176 244 A CA 1.491 53.462 52.037 -0.111 0.000 0.631 244 A CB -0.828 18.154 19.000 -0.030 0.000 0.814 244 A HN 0.470 nan 8.150 nan 0.000 0.446 245 I N -0.385 120.135 120.570 -0.084 0.000 2.163 245 I HA -0.228 3.954 4.170 0.020 0.000 0.243 245 I C 2.647 178.715 176.117 -0.081 0.000 1.085 245 I CA 1.264 62.516 61.300 -0.081 0.000 1.347 245 I CB -0.559 37.420 38.000 -0.035 0.000 1.044 245 I HN 0.404 nan 8.210 nan 0.000 0.408 246 G N -0.090 108.664 108.800 -0.076 0.000 2.501 246 G HA2 -0.182 3.790 3.960 0.020 0.000 0.220 246 G HA3 -0.182 3.790 3.960 0.020 0.000 0.220 246 G C 1.352 176.174 174.900 -0.130 0.000 1.114 246 G CA 0.544 45.597 45.100 -0.079 0.000 0.757 246 G HN 0.338 nan 8.290 nan 0.000 0.559 247 E N -0.359 119.729 120.200 -0.186 0.000 2.481 247 E HA 0.236 4.598 4.350 0.020 0.000 0.198 247 E C 1.643 178.173 176.600 -0.116 0.000 1.027 247 E CA 0.567 56.866 56.400 -0.167 0.000 0.900 247 E CB 0.688 30.253 29.700 -0.225 0.000 0.993 247 E HN 0.440 nan 8.360 nan 0.000 0.482 248 G N 0.448 109.181 108.800 -0.111 0.000 2.367 248 G HA2 -0.213 3.758 3.960 0.020 0.000 0.181 248 G HA3 -0.213 3.758 3.960 0.020 0.000 0.181 248 G C 0.313 175.152 174.900 -0.103 0.000 1.000 248 G CA -0.163 44.877 45.100 -0.100 0.000 0.693 248 G HN 0.116 nan 8.290 nan 0.000 0.480 249 V N 1.516 121.366 119.914 -0.106 0.000 2.479 249 V HA 0.266 4.398 4.120 0.020 0.000 0.281 249 V C 1.404 177.414 176.094 -0.141 0.000 1.031 249 V CA 0.662 62.895 62.300 -0.112 0.000 1.038 249 V CB 1.093 32.848 31.823 -0.114 0.000 0.981 249 V HN 0.478 nan 8.190 nan 0.000 0.478 250 C N 4.047 123.259 119.300 -0.146 0.000 3.228 250 C HA 0.314 4.786 4.460 0.020 0.000 0.290 250 C C 0.840 175.725 174.990 -0.176 0.000 1.301 250 C CA -0.388 58.528 59.018 -0.171 0.000 1.703 250 C CB -0.786 26.845 27.740 -0.181 0.000 2.141 250 C HN 0.843 nan 8.230 nan 0.000 0.656 251 K N 1.297 121.585 120.400 -0.187 0.000 2.482 251 K HA 0.662 4.994 4.320 0.020 0.000 0.251 251 K C -1.989 174.454 176.600 -0.263 0.000 0.936 251 K CA -0.399 55.759 56.287 -0.215 0.000 0.791 251 K CB 1.013 33.405 32.500 -0.181 0.000 1.213 251 K HN 0.049 nan 8.250 nan 0.000 0.428 252 I N 3.245 123.604 120.570 -0.352 0.000 2.439 252 I HA 0.252 4.434 4.170 0.020 0.000 0.285 252 I C -0.929 175.017 176.117 -0.286 0.000 1.021 252 I CA -0.738 60.345 61.300 -0.361 0.000 1.091 252 I CB 1.667 39.258 38.000 -0.680 0.000 1.242 252 I HN 0.438 nan 8.210 nan 0.000 0.439 253 N N 5.616 124.184 118.700 -0.221 0.000 2.430 253 N HA 0.488 5.240 4.740 0.020 0.000 0.265 253 N C -0.866 174.623 175.510 -0.035 0.000 1.100 253 N CA -0.197 52.745 53.050 -0.179 0.000 0.961 253 N CB 1.534 39.868 38.487 -0.255 0.000 1.075 253 N HN 0.261 nan 8.380 nan 0.000 0.478 254 V N 1.738 121.661 119.914 0.015 0.000 2.577 254 V HA 0.294 4.426 4.120 0.020 0.000 0.303 254 V C 0.219 176.440 176.094 0.211 0.000 1.042 254 V CA -0.555 61.850 62.300 0.175 0.000 0.872 254 V CB 1.999 34.036 31.823 0.358 0.000 0.998 254 V HN 0.609 nan 8.190 nan 0.000 0.423 255 D N 1.620 122.106 120.400 0.143 0.000 2.829 255 D HA 0.014 4.665 4.640 0.020 0.000 0.250 255 D C 1.868 178.206 176.300 0.062 0.000 1.304 255 D CA 1.066 55.127 54.000 0.101 0.000 1.197 255 D CB 0.723 41.552 40.800 0.049 0.000 1.501 255 D HN 0.357 nan 8.370 nan 0.000 0.424 256 S N 1.028 116.755 115.700 0.045 0.000 2.372 256 S HA -0.181 4.301 4.470 0.020 0.000 0.227 256 S C 1.281 175.891 174.600 0.015 0.000 1.044 256 S CA 1.730 59.940 58.200 0.015 0.000 1.050 256 S CB -0.422 62.780 63.200 0.002 0.000 0.901 256 S HN 0.328 nan 8.310 nan 0.000 0.447 257 D N 1.238 121.663 120.400 0.041 0.000 2.116 257 D HA -0.060 4.592 4.640 0.020 0.000 0.193 257 D C 2.218 178.524 176.300 0.010 0.000 0.998 257 D CA 1.316 55.334 54.000 0.029 0.000 0.836 257 D CB -0.564 40.270 40.800 0.056 0.000 0.951 257 D HN 0.316 nan 8.370 nan 0.000 0.449 258 S N 0.288 116.000 115.700 0.020 0.000 2.383 258 S HA -0.091 4.391 4.470 0.020 0.000 0.227 258 S C 1.900 176.490 174.600 -0.015 0.000 1.026 258 S CA 0.662 58.855 58.200 -0.012 0.000 0.981 258 S CB 0.011 63.206 63.200 -0.008 0.000 0.818 258 S HN 0.252 nan 8.310 nan 0.000 0.472 259 R N 0.872 121.367 120.500 -0.008 0.000 2.083 259 R HA -0.003 4.349 4.340 0.020 0.000 0.237 259 R C 2.430 178.717 176.300 -0.023 0.000 1.137 259 R CA 1.598 57.686 56.100 -0.021 0.000 0.951 259 R CB -0.397 29.889 30.300 -0.022 0.000 0.851 259 R HN 0.409 nan 8.270 nan 0.000 0.434 260 M N -0.119 119.469 119.600 -0.020 0.000 2.132 260 M HA -0.099 4.393 4.480 0.020 0.000 0.263 260 M C 2.549 178.838 176.300 -0.019 0.000 1.065 260 M CA 1.637 56.925 55.300 -0.020 0.000 1.122 260 M CB -0.306 32.280 32.600 -0.023 0.000 1.365 260 M HN 0.246 nan 8.290 nan 0.000 0.411 261 A N 0.312 123.119 122.820 -0.022 0.000 1.902 261 A HA -0.216 4.116 4.320 0.020 0.000 0.217 261 A C 2.190 179.756 177.584 -0.030 0.000 1.181 261 A CA 1.905 53.927 52.037 -0.025 0.000 0.623 261 A CB -0.681 18.298 19.000 -0.035 0.000 0.818 261 A HN 0.567 nan 8.150 nan 0.000 0.443 262 M N -0.872 118.708 119.600 -0.033 0.000 2.099 262 M HA -0.117 4.375 4.480 0.020 0.000 0.262 262 M C 2.083 178.354 176.300 -0.049 0.000 1.067 262 M CA 2.229 57.507 55.300 -0.036 0.000 1.124 262 M CB -0.333 32.249 32.600 -0.029 0.000 1.353 262 M HN 0.356 nan 8.290 nan 0.000 0.410 263 T N 0.238 114.763 114.554 -0.047 0.000 2.720 263 T HA -0.096 4.266 4.350 0.020 0.000 0.268 263 T C 1.617 176.275 174.700 -0.070 0.000 1.037 263 T CA 1.572 63.633 62.100 -0.065 0.000 1.144 263 T CB -0.902 67.940 68.868 -0.042 0.000 0.864 263 T HN 0.710 nan 8.240 nan 0.000 0.444 264 G N 0.819 109.601 108.800 -0.031 0.000 2.432 264 G HA2 -0.023 3.949 3.960 0.020 0.000 0.219 264 G HA3 -0.023 3.949 3.960 0.020 0.000 0.219 264 G C 1.777 176.656 174.900 -0.035 0.000 1.135 264 G CA 0.895 45.997 45.100 0.003 0.000 0.767 264 G HN 0.580 nan 8.290 nan 0.000 0.550 265 A N 0.768 123.553 122.820 -0.059 0.000 1.898 265 A HA 0.113 4.444 4.320 0.020 0.000 0.216 265 A C 2.383 179.884 177.584 -0.139 0.000 1.181 265 A CA 1.121 53.111 52.037 -0.078 0.000 0.620 265 A CB -0.298 18.673 19.000 -0.049 0.000 0.819 265 A HN 0.361 nan 8.150 nan 0.000 0.442 266 I N -0.864 119.593 120.570 -0.187 0.000 2.179 266 I HA -0.277 3.904 4.170 0.020 0.000 0.242 266 I C 2.759 178.522 176.117 -0.588 0.000 1.088 266 I CA 1.462 62.532 61.300 -0.384 0.000 1.357 266 I CB -0.434 37.289 38.000 -0.463 0.000 1.051 266 I HN 0.280 nan 8.210 nan 0.000 0.409 267 R N 0.807 121.060 120.500 -0.412 0.000 2.105 267 R HA -0.232 4.120 4.340 0.020 0.000 0.239 267 R C 2.348 178.498 176.300 -0.251 0.000 1.135 267 R CA 1.625 57.577 56.100 -0.246 0.000 0.967 267 R CB -0.331 29.945 30.300 -0.040 0.000 0.861 267 R HN 0.356 nan 8.270 nan 0.000 0.442 268 K N 0.738 120.876 120.400 -0.436 0.000 2.025 268 K HA -0.111 4.221 4.320 0.020 0.000 0.207 268 K C 1.929 178.280 176.600 -0.414 0.000 1.049 268 K CA 1.402 57.118 56.287 -0.952 0.000 0.933 268 K CB 0.032 32.100 32.500 -0.721 0.000 0.714 268 K HN -0.022 nan 8.250 nan 0.000 0.438 269 V N 1.287 121.105 119.914 -0.160 0.000 2.343 269 V HA -0.235 3.897 4.120 0.020 0.000 0.247 269 V C 2.261 178.485 176.094 0.215 0.000 1.051 269 V CA 1.605 63.947 62.300 0.070 0.000 1.036 269 V CB -0.677 31.225 31.823 0.133 0.000 0.654 269 V HN 0.248 nan 8.190 nan 0.000 0.451 270 F N 0.263 120.161 119.950 -0.087 0.000 2.091 270 F HA -0.197 4.342 4.527 0.019 0.000 0.299 270 F C 2.409 178.186 175.800 -0.039 0.000 1.103 270 F CA 1.463 59.419 58.000 -0.073 0.000 1.228 270 F CB -1.249 37.683 39.000 -0.113 0.000 0.984 270 F HN -0.014 nan 8.300 nan 0.000 0.477 271 V N -0.387 119.608 119.914 0.136 0.000 2.379 271 V HA -0.220 3.911 4.120 0.020 0.000 0.245 271 V C 2.077 178.190 176.094 0.032 0.000 1.044 271 V CA 1.836 64.191 62.300 0.091 0.000 1.036 271 V CB -0.513 31.417 31.823 0.179 0.000 0.664 271 V HN 0.306 nan 8.190 nan 0.000 0.453 272 E N -0.997 119.194 120.200 -0.016 0.000 2.216 272 E HA -0.056 4.306 4.350 0.020 0.000 0.192 272 E C 0.251 176.654 176.600 -0.329 0.000 0.988 272 E CA 0.663 56.999 56.400 -0.107 0.000 0.834 272 E CB 0.104 29.771 29.700 -0.054 0.000 0.772 272 E HN 0.706 nan 8.360 nan 0.000 0.479 273 H N -0.358 118.735 119.070 0.038 0.000 2.429 273 H HA 0.111 4.680 4.556 0.021 0.000 0.231 273 H C -1.968 173.391 175.328 0.052 0.000 1.416 273 H CA -1.521 54.555 56.048 0.047 0.000 1.443 273 H CB 0.829 30.624 29.762 0.054 0.000 1.591 273 H HN 0.044 nan 8.280 nan 0.000 0.507 274 P HA -0.176 nan 4.420 nan 0.000 0.228 274 P C 1.068 178.389 177.300 0.034 0.000 1.151 274 P CA 1.011 64.124 63.100 0.022 0.000 0.770 274 P CB 0.620 32.315 31.700 -0.008 0.000 0.786 275 E N 0.506 120.761 120.200 0.091 0.000 2.478 275 E HA -0.003 4.358 4.350 0.020 0.000 0.194 275 E C 0.262 176.992 176.600 0.217 0.000 1.045 275 E CA 0.268 56.740 56.400 0.121 0.000 0.868 275 E CB -0.241 29.528 29.700 0.114 0.000 0.885 275 E HN 0.216 nan 8.360 nan 0.000 0.505 276 K N 0.578 121.098 120.400 0.201 0.000 2.249 276 K HA 0.219 4.551 4.320 0.020 0.000 0.280 276 K C 0.038 176.806 176.600 0.280 0.000 1.033 276 K CA -0.209 56.194 56.287 0.192 0.000 0.946 276 K CB 0.457 33.045 32.500 0.146 0.000 1.005 276 K HN 0.160 nan 8.250 nan 0.000 0.469 277 F N -1.562 118.462 119.950 0.124 0.000 2.915 277 F HA 0.235 4.775 4.527 0.021 0.000 0.347 277 F C 0.002 175.908 175.800 0.176 0.000 1.104 277 F CA -0.920 57.176 58.000 0.160 0.000 1.126 277 F CB 0.362 39.401 39.000 0.066 0.000 1.145 277 F HN 0.278 nan 8.300 nan 0.000 0.541 278 D N 3.730 123.886 120.400 -0.406 0.000 2.343 278 D HA 0.213 4.865 4.640 0.020 0.000 0.255 278 D C -1.742 174.353 176.300 -0.342 0.000 1.187 278 D CA -2.321 51.467 54.000 -0.352 0.000 0.875 278 D CB 1.805 42.357 40.800 -0.412 0.000 1.136 278 D HN -0.061 nan 8.370 nan 0.000 0.469 279 P HA -0.115 nan 4.420 nan 0.000 0.217 279 P C 1.074 177.915 177.300 -0.766 0.000 1.148 279 P CA 1.145 63.739 63.100 -0.844 0.000 0.828 279 P CB 0.226 31.742 31.700 -0.306 0.000 0.783 280 R N -0.728 119.525 120.500 -0.411 0.000 2.152 280 R HA -0.101 4.251 4.340 0.020 0.000 0.232 280 R C 1.462 177.597 176.300 -0.274 0.000 1.117 280 R CA 1.135 57.065 56.100 -0.284 0.000 0.981 280 R CB -0.606 29.582 30.300 -0.188 0.000 0.870 280 R HN 0.249 nan 8.270 nan 0.000 0.451 281 D N -0.432 119.786 120.400 -0.303 0.000 2.269 281 D HA -0.129 4.523 4.640 0.020 0.000 0.208 281 D C 1.256 177.528 176.300 -0.047 0.000 0.963 281 D CA 1.196 55.104 54.000 -0.154 0.000 0.864 281 D CB 0.139 40.891 40.800 -0.080 0.000 0.936 281 D HN 0.493 nan 8.370 nan 0.000 0.505 282 Y N -2.317 117.971 120.300 -0.021 0.000 2.589 282 Y HA 0.255 4.819 4.550 0.024 0.000 0.271 282 Y C 1.707 177.566 175.900 -0.068 0.000 1.107 282 Y CA -0.391 57.682 58.100 -0.045 0.000 1.273 282 Y CB -0.315 38.122 38.460 -0.038 0.000 1.266 282 Y HN -0.257 nan 8.280 nan 0.000 0.504 283 L N 1.675 122.815 121.223 -0.138 0.000 2.217 283 L HA 0.162 4.514 4.340 0.020 0.000 0.211 283 L C 2.339 179.171 176.870 -0.064 0.000 1.107 283 L CA 1.443 56.249 54.840 -0.055 0.000 0.783 283 L CB -1.487 40.505 42.059 -0.113 0.000 0.919 283 L HN 0.536 nan 8.230 nan 0.000 0.442 284 G N 0.418 109.160 108.800 -0.097 0.000 2.453 284 G HA2 -0.198 3.774 3.960 0.020 0.000 0.215 284 G HA3 -0.198 3.774 3.960 0.020 0.000 0.215 284 G C -0.527 174.343 174.900 -0.050 0.000 1.201 284 G CA 0.572 45.628 45.100 -0.074 0.000 0.784 284 G HN 0.294 nan 8.290 nan 0.000 0.545 285 P HA -0.013 nan 4.420 nan 0.000 0.217 285 P C 2.132 179.413 177.300 -0.030 0.000 1.150 285 P CA 1.645 64.726 63.100 -0.033 0.000 0.832 285 P CB -0.362 31.324 31.700 -0.025 0.000 0.787 286 G N 0.165 108.952 108.800 -0.021 0.000 2.440 286 G HA2 -0.295 3.677 3.960 0.020 0.000 0.218 286 G HA3 -0.295 3.677 3.960 0.020 0.000 0.218 286 G C 1.714 176.595 174.900 -0.032 0.000 1.154 286 G CA 0.792 45.877 45.100 -0.024 0.000 0.767 286 G HN 0.231 nan 8.290 nan 0.000 0.552 287 R N 0.407 120.886 120.500 -0.033 0.000 2.073 287 R HA -0.089 4.262 4.340 0.020 0.000 0.234 287 R C 1.973 178.244 176.300 -0.048 0.000 1.134 287 R CA 1.852 57.928 56.100 -0.039 0.000 0.952 287 R CB -0.360 29.918 30.300 -0.036 0.000 0.850 287 R HN 0.193 nan 8.270 nan 0.000 0.433 288 D N 0.528 120.901 120.400 -0.044 0.000 2.178 288 D HA -0.104 4.548 4.640 0.020 0.000 0.202 288 D C 1.761 178.031 176.300 -0.050 0.000 0.974 288 D CA 1.372 55.344 54.000 -0.046 0.000 0.841 288 D CB -0.246 40.530 40.800 -0.040 0.000 0.953 288 D HN 0.425 nan 8.370 nan 0.000 0.478 289 A N 0.864 123.657 122.820 -0.045 0.000 1.902 289 A HA -0.153 4.179 4.320 0.020 0.000 0.217 289 A C 2.359 179.908 177.584 -0.058 0.000 1.181 289 A CA 0.884 52.895 52.037 -0.043 0.000 0.623 289 A CB -0.721 18.258 19.000 -0.035 0.000 0.818 289 A HN 0.187 nan 8.150 nan 0.000 0.443 290 I N -0.509 120.021 120.570 -0.067 0.000 2.163 290 I HA -0.250 3.932 4.170 0.020 0.000 0.243 290 I C 2.643 178.686 176.117 -0.124 0.000 1.085 290 I CA 1.825 63.069 61.300 -0.094 0.000 1.347 290 I CB -0.657 37.285 38.000 -0.097 0.000 1.044 290 I HN 0.275 nan 8.210 nan 0.000 0.408 291 T N 0.162 114.651 114.554 -0.108 0.000 2.652 291 T HA -0.169 4.193 4.350 0.020 0.000 0.267 291 T C 1.813 176.448 174.700 -0.108 0.000 1.039 291 T CA 1.282 63.311 62.100 -0.118 0.000 1.153 291 T CB -0.205 68.609 68.868 -0.089 0.000 0.863 291 T HN 0.283 nan 8.240 nan 0.000 0.428 292 E N 0.969 121.120 120.200 -0.081 0.000 2.153 292 E HA -0.056 4.306 4.350 0.020 0.000 0.194 292 E C 2.103 178.658 176.600 -0.075 0.000 0.988 292 E CA 0.598 56.957 56.400 -0.069 0.000 0.811 292 E CB -0.411 29.259 29.700 -0.049 0.000 0.746 292 E HN 0.379 nan 8.360 nan 0.000 0.466 293 M N 0.191 119.743 119.600 -0.080 0.000 2.254 293 M HA -0.093 4.399 4.480 0.020 0.000 0.265 293 M C 1.622 177.857 176.300 -0.109 0.000 1.066 293 M CA 1.012 56.265 55.300 -0.078 0.000 1.123 293 M CB -0.176 32.385 32.600 -0.066 0.000 1.388 293 M HN 0.061 nan 8.290 nan 0.000 0.425 294 L N 0.433 121.564 121.223 -0.152 0.000 2.240 294 L HA 0.031 4.383 4.340 0.020 0.000 0.211 294 L C 2.175 178.940 176.870 -0.176 0.000 1.106 294 L CA 1.045 55.759 54.840 -0.209 0.000 0.793 294 L CB -0.763 41.094 42.059 -0.335 0.000 0.927 294 L HN 0.249 nan 8.230 nan 0.000 0.446 295 I N 0.705 121.193 120.570 -0.136 0.000 2.142 295 I HA -0.208 3.974 4.170 0.020 0.000 0.240 295 I C -0.339 175.714 176.117 -0.107 0.000 1.078 295 I CA 1.364 62.599 61.300 -0.109 0.000 1.343 295 I CB -1.293 36.656 38.000 -0.085 0.000 1.046 295 I HN 0.223 nan 8.210 nan 0.000 0.405 296 P HA -0.190 nan 4.420 nan 0.000 0.219 296 P C 1.468 178.678 177.300 -0.150 0.000 1.150 296 P CA 1.501 64.545 63.100 -0.094 0.000 0.814 296 P CB -0.124 31.533 31.700 -0.071 0.000 0.787 297 K N 0.296 120.566 120.400 -0.217 0.000 2.002 297 K HA -0.104 4.228 4.320 0.020 0.000 0.209 297 K C 2.218 178.441 176.600 -0.628 0.000 1.048 297 K CA 1.256 57.283 56.287 -0.433 0.000 0.930 297 K CB -0.516 31.740 32.500 -0.408 0.000 0.714 297 K HN 0.027 nan 8.250 nan 0.000 0.438 298 I N 1.296 121.663 120.570 -0.340 0.000 2.286 298 I HA -0.270 3.912 4.170 0.020 0.000 0.248 298 I C 2.313 178.398 176.117 -0.053 0.000 1.115 298 I CA 1.243 62.458 61.300 -0.141 0.000 1.392 298 I CB -0.100 37.901 38.000 0.001 0.000 1.065 298 I HN 0.154 nan 8.210 nan 0.000 0.418 299 K N 0.710 121.065 120.400 -0.075 0.000 2.057 299 K HA -0.158 4.174 4.320 0.020 0.000 0.207 299 K C 2.255 178.865 176.600 0.017 0.000 1.049 299 K CA 1.596 57.869 56.287 -0.024 0.000 0.931 299 K CB -0.258 32.220 32.500 -0.036 0.000 0.714 299 K HN 0.331 nan 8.250 nan 0.000 0.440 300 A N 0.839 123.650 122.820 -0.015 0.000 1.969 300 A HA -0.109 4.223 4.320 0.020 0.000 0.218 300 A C 1.798 179.527 177.584 0.242 0.000 1.169 300 A CA 1.020 53.100 52.037 0.071 0.000 0.635 300 A CB -0.500 18.519 19.000 0.032 0.000 0.810 300 A HN 0.149 nan 8.150 nan 0.000 0.445 301 F N -0.460 119.540 119.950 0.084 0.000 2.269 301 F HA 0.121 4.659 4.527 0.018 0.000 0.301 301 F C 2.234 178.109 175.800 0.125 0.000 1.082 301 F CA 0.766 58.826 58.000 0.100 0.000 1.360 301 F CB -1.014 38.051 39.000 0.108 0.000 1.041 301 F HN 0.434 nan 8.300 nan 0.000 0.512 302 G N -0.946 108.022 108.800 0.280 0.000 2.179 302 G HA2 -0.293 3.679 3.960 0.020 0.000 0.220 302 G HA3 -0.293 3.679 3.960 0.020 0.000 0.220 302 G C 1.219 176.146 174.900 0.045 0.000 0.990 302 G CA 0.673 45.888 45.100 0.191 0.000 0.646 302 G HN 0.450 nan 8.290 nan 0.000 0.517 303 S N -0.098 115.625 115.700 0.039 0.000 2.562 303 S HA 0.612 5.094 4.470 0.020 0.000 0.221 303 S C 1.471 176.030 174.600 -0.069 0.000 0.975 303 S CA 1.294 59.392 58.200 -0.170 0.000 0.918 303 S CB 0.191 63.442 63.200 0.085 0.000 0.772 303 S HN 1.928 nan 8.310 nan 0.000 0.531 304 A N 1.011 123.809 122.820 -0.036 0.000 2.531 304 A HA 0.503 4.835 4.320 0.020 0.000 0.236 304 A C 1.609 179.069 177.584 -0.208 0.000 1.062 304 A CA 0.264 52.252 52.037 -0.082 0.000 0.760 304 A CB -1.018 17.944 19.000 -0.064 0.000 0.995 304 A HN 1.514 nan 8.150 nan 0.000 0.501 305 G N 0.562 109.234 108.800 -0.213 0.000 2.212 305 G HA2 -0.269 3.703 3.960 0.020 0.000 0.266 305 G HA3 -0.269 3.703 3.960 0.020 0.000 0.266 305 G C 0.681 175.333 174.900 -0.414 0.000 0.978 305 G CA 0.825 45.739 45.100 -0.310 0.000 0.632 305 G HN 0.978 nan 8.290 nan 0.000 0.537 306 H N -0.209 118.741 119.070 -0.200 0.000 2.575 306 H HA 0.412 4.979 4.556 0.019 0.000 0.267 306 H C 2.702 177.954 175.328 -0.126 0.000 0.966 306 H CA 0.970 56.908 56.048 -0.183 0.000 1.165 306 H CB 0.007 29.571 29.762 -0.330 0.000 1.433 306 H HN 0.579 nan 8.280 nan 0.000 0.544 307 A N 0.890 123.678 122.820 -0.054 0.000 1.986 307 A HA -0.134 4.197 4.320 0.020 0.000 0.220 307 A C 2.511 179.952 177.584 -0.238 0.000 1.171 307 A CA 1.725 53.687 52.037 -0.125 0.000 0.640 307 A CB -0.810 18.136 19.000 -0.090 0.000 0.811 307 A HN 0.417 nan 8.150 nan 0.000 0.451 308 G N -1.421 107.278 108.800 -0.168 0.000 3.233 308 G HA2 0.219 4.191 3.960 0.020 0.000 0.227 308 G HA3 0.219 4.191 3.960 0.020 0.000 0.227 308 G C 0.389 175.212 174.900 -0.128 0.000 1.175 308 G CA 0.595 45.600 45.100 -0.159 0.000 0.781 308 G HN 0.378 nan 8.290 nan 0.000 0.542 309 D N -0.149 120.185 120.400 -0.110 0.000 2.269 309 D HA 0.075 4.726 4.640 0.020 0.000 0.208 309 D C 0.426 176.843 176.300 0.194 0.000 0.963 309 D CA 0.773 54.825 54.000 0.086 0.000 0.864 309 D CB 0.032 40.997 40.800 0.275 0.000 0.936 309 D HN 0.635 nan 8.370 nan 0.000 0.505 310 Y N -1.821 118.518 120.300 0.065 0.000 2.588 310 Y HA 0.542 5.104 4.550 0.020 0.000 0.343 310 Y C -0.358 175.580 175.900 0.062 0.000 1.065 310 Y CA -1.914 56.227 58.100 0.068 0.000 1.038 310 Y CB 0.991 39.498 38.460 0.079 0.000 1.297 310 Y HN -0.411 nan 8.280 nan 0.000 0.467 311 K N 1.381 121.912 120.400 0.219 0.000 2.258 311 K HA 0.540 4.872 4.320 0.020 0.000 0.284 311 K C -1.427 175.308 176.600 0.224 0.000 1.051 311 K CA -0.460 55.911 56.287 0.140 0.000 0.923 311 K CB 1.038 33.603 32.500 0.107 0.000 1.046 311 K HN 0.677 nan 8.250 nan 0.000 0.474 312 V N 5.512 125.534 119.914 0.179 0.000 2.470 312 V HA 0.065 4.197 4.120 0.020 0.000 0.276 312 V C -0.096 176.095 176.094 0.161 0.000 1.040 312 V CA -0.681 61.753 62.300 0.223 0.000 1.008 312 V CB 1.001 32.923 31.823 0.164 0.000 0.990 312 V HN 0.574 nan 8.190 nan 0.000 0.477 313 V N 6.016 126.044 119.914 0.191 0.000 2.488 313 V HA 0.207 4.339 4.120 0.020 0.000 0.277 313 V C 0.819 176.923 176.094 0.017 0.000 1.046 313 V CA -0.120 62.244 62.300 0.107 0.000 0.986 313 V CB 1.381 33.327 31.823 0.205 0.000 0.989 313 V HN 1.083 nan 8.190 nan 0.000 0.475 314 S N 5.229 120.906 115.700 -0.037 0.000 2.600 314 S HA 0.344 4.826 4.470 0.020 0.000 0.265 314 S C 1.117 175.638 174.600 -0.131 0.000 1.325 314 S CA -0.599 57.570 58.200 -0.051 0.000 1.002 314 S CB 0.672 63.849 63.200 -0.039 0.000 0.921 314 S HN 0.500 nan 8.310 nan 0.000 0.554 315 L N 0.199 121.373 121.223 -0.082 0.000 2.042 315 L HA -0.139 4.213 4.340 0.020 0.000 0.210 315 L C 2.968 179.749 176.870 -0.148 0.000 1.076 315 L CA 2.009 56.789 54.840 -0.099 0.000 0.749 315 L CB -0.703 41.341 42.059 -0.025 0.000 0.893 315 L HN 0.841 nan 8.230 nan 0.000 0.432 316 E N 0.755 120.887 120.200 -0.114 0.000 2.058 316 E HA -0.252 4.110 4.350 0.020 0.000 0.194 316 E C 1.973 178.467 176.600 -0.178 0.000 0.997 316 E CA 1.734 58.065 56.400 -0.115 0.000 0.801 316 E CB -0.036 29.618 29.700 -0.076 0.000 0.746 316 E HN 0.432 nan 8.360 nan 0.000 0.450 317 E N -0.323 119.749 120.200 -0.214 0.000 2.106 317 E HA -0.123 4.239 4.350 0.020 0.000 0.192 317 E C 1.995 178.265 176.600 -0.550 0.000 0.984 317 E CA 0.822 57.056 56.400 -0.278 0.000 0.806 317 E CB -0.226 29.346 29.700 -0.214 0.000 0.750 317 E HN 0.386 nan 8.360 nan 0.000 0.458 318 A N 1.577 123.946 122.820 -0.751 0.000 2.076 318 A HA -0.238 4.094 4.320 0.020 0.000 0.220 318 A C 1.850 178.920 177.584 -0.856 0.000 1.160 318 A CA 1.290 52.487 52.037 -1.400 0.000 0.653 318 A CB -0.326 18.019 19.000 -1.093 0.000 0.801 318 A HN 0.071 nan 8.150 nan 0.000 0.455 319 K N -0.341 119.825 120.400 -0.391 0.000 2.152 319 K HA -0.119 4.213 4.320 0.020 0.000 0.206 319 K C 2.142 178.654 176.600 -0.147 0.000 1.048 319 K CA 1.057 57.263 56.287 -0.135 0.000 0.933 319 K CB -0.308 32.143 32.500 -0.082 0.000 0.721 319 K HN 0.486 nan 8.250 nan 0.000 0.447 320 A N 0.638 123.300 122.820 -0.262 0.000 2.019 320 A HA -0.148 4.184 4.320 0.020 0.000 0.219 320 A C 1.394 178.934 177.584 -0.074 0.000 1.164 320 A CA 0.897 52.849 52.037 -0.142 0.000 0.644 320 A CB -0.615 18.312 19.000 -0.122 0.000 0.805 320 A HN 0.382 nan 8.150 nan 0.000 0.449 321 W N -1.291 119.794 121.300 -0.358 0.000 2.421 321 W HA -0.039 4.633 4.660 0.020 0.000 0.270 321 W C 0.724 176.883 176.519 -0.600 0.000 1.233 321 W CA 0.624 57.621 57.345 -0.580 0.000 1.226 321 W CB -1.001 27.880 29.460 -0.965 0.000 1.121 321 W HN 0.564 nan 8.180 nan 0.000 0.579 322 Y N -0.569 119.800 120.300 0.115 0.000 2.636 322 Y HA 0.297 4.858 4.550 0.019 0.000 0.260 322 Y C 0.828 176.759 175.900 0.052 0.000 1.177 322 Y CA -0.575 57.561 58.100 0.060 0.000 1.209 322 Y CB -0.447 38.029 38.460 0.027 0.000 1.166 322 Y HN -0.302 nan 8.280 nan 0.000 0.531 323 K N 0.000 120.474 120.400 0.124 0.000 2.780 323 K HA 0.000 4.332 4.320 0.020 0.000 0.191 323 K CA 0.000 56.337 56.287 0.083 0.000 0.838 323 K CB 0.000 32.529 32.500 0.048 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543