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 2cmb_1_A DATA FIRST_RESID -5 DATA SEQUENCE MHHHHHHEME KEFEQIDKSG SWAAIYQDIR HEASDFPCRV AKLPKNKNRN DATA SEQUENCE RYRDVSPFDH SRIKLHQEDN DYINASLIKM EEAQRSYILT QGPLPNTCGH DATA SEQUENCE FWEMVWEQKS RGVVMLNRVM EKGSLKCAQY WPQKEEKEMI FEDTNLKLTL DATA SEQUENCE ISEDIKSYYT VRQLELENLT TQETREILHF HYTTWPDFGV PESPASFLNF DATA SEQUENCE LFKVRESGSL SPEHGPVVVH CSAGIGRSGT FCLADTCLLL MDKRKDPSSV DATA SEQUENCE DIKKVLLEMR KFRMGLIQTA DQLRFSYLAV IEGAKFI 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 -5 M HA 0.000 nan 4.480 nan 0.000 0.227 -5 M C 0.000 176.318 176.300 0.030 0.000 1.140 -5 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 -5 M CB 0.000 32.480 32.600 -0.199 0.000 1.302 -4 H N 1.104 120.302 119.070 0.213 0.000 2.530 -4 H HA 0.444 4.999 4.556 -0.001 0.000 0.342 -4 H C -0.287 175.076 175.328 0.059 0.000 1.312 -4 H CA -0.493 55.593 56.048 0.063 0.000 1.376 -4 H CB 0.551 30.327 29.762 0.023 0.000 1.692 -4 H HN 0.807 nan 8.280 nan 0.000 0.622 -3 H N -1.424 117.888 119.070 0.403 0.000 2.456 -3 H HA -0.128 4.427 4.556 -0.001 0.000 0.296 -3 H C 2.001 177.545 175.328 0.361 0.000 1.079 -3 H CA 1.849 58.117 56.048 0.366 0.000 1.322 -3 H CB -0.168 29.713 29.762 0.200 0.000 1.388 -3 H HN 0.725 nan 8.280 nan 0.000 0.538 -2 H N -0.386 118.897 119.070 0.354 0.000 2.389 -2 H HA -0.099 4.456 4.556 -0.001 0.000 0.299 -2 H C 1.804 177.304 175.328 0.287 0.000 1.081 -2 H CA 1.807 57.996 56.048 0.235 0.000 1.345 -2 H CB -0.071 29.693 29.762 0.002 0.000 1.393 -2 H HN 0.544 nan 8.280 nan 0.000 0.520 -1 H N -1.280 117.923 119.070 0.221 0.000 2.321 -1 H HA -0.136 4.419 4.556 -0.001 0.000 0.300 -1 H C 2.120 177.378 175.328 -0.116 0.000 1.087 -1 H CA 1.256 57.233 56.048 -0.117 0.000 1.319 -1 H CB 0.064 29.615 29.762 -0.351 0.000 1.379 -1 H HN 0.484 nan 8.280 nan 0.000 0.501 0 H N -0.751 118.414 119.070 0.157 0.000 2.352 0 H HA -0.158 4.398 4.556 -0.001 0.000 0.299 0 H C 2.322 177.713 175.328 0.105 0.000 1.097 0 H CA 1.813 57.917 56.048 0.093 0.000 1.311 0 H CB -0.423 29.378 29.762 0.066 0.000 1.377 0 H HN 0.507 nan 8.280 nan 0.000 0.504 1 H N 1.140 120.310 119.070 0.167 0.000 2.267 1 H HA -0.107 4.448 4.556 -0.001 0.000 0.297 1 H C 2.113 177.459 175.328 0.029 0.000 1.080 1 H CA 1.943 58.046 56.048 0.093 0.000 1.278 1 H CB 0.268 30.081 29.762 0.085 0.000 1.365 1 H HN 0.185 nan 8.280 nan 0.000 0.489 2 E N 0.117 120.273 120.200 -0.073 0.000 2.085 2 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 2 E C 2.492 179.081 176.600 -0.020 0.000 0.994 2 E CA 1.192 57.530 56.400 -0.103 0.000 0.801 2 E CB -0.382 29.255 29.700 -0.106 0.000 0.743 2 E HN 0.578 nan 8.360 nan 0.000 0.453 3 M N 0.516 120.139 119.600 0.038 0.000 2.067 3 M HA -0.200 4.279 4.480 -0.001 0.000 0.260 3 M C 2.035 178.448 176.300 0.188 0.000 1.069 3 M CA 1.637 57.013 55.300 0.126 0.000 1.117 3 M CB -0.029 32.623 32.600 0.088 0.000 1.334 3 M HN 0.018 nan 8.290 nan 0.000 0.407 4 E N -0.447 119.820 120.200 0.112 0.000 2.106 4 E HA -0.230 4.119 4.350 -0.001 0.000 0.192 4 E C 1.934 178.582 176.600 0.080 0.000 0.984 4 E CA 1.131 57.599 56.400 0.115 0.000 0.806 4 E CB -0.088 29.654 29.700 0.069 0.000 0.750 4 E HN 0.394 nan 8.360 nan 0.000 0.458 5 K N 1.101 121.461 120.400 -0.066 0.000 2.057 5 K HA -0.242 4.078 4.320 -0.001 0.000 0.207 5 K C 2.097 178.678 176.600 -0.031 0.000 1.049 5 K CA 1.531 57.755 56.287 -0.106 0.000 0.931 5 K CB 0.075 32.418 32.500 -0.261 0.000 0.714 5 K HN -0.094 nan 8.250 nan 0.000 0.440 6 E N 0.256 120.464 120.200 0.013 0.000 2.058 6 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 6 E C 1.702 178.260 176.600 -0.070 0.000 0.997 6 E CA 1.518 57.922 56.400 0.007 0.000 0.801 6 E CB -0.404 29.368 29.700 0.121 0.000 0.746 6 E HN 0.373 nan 8.360 nan 0.000 0.450 7 F N 1.452 121.344 119.950 -0.096 0.000 2.095 7 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 7 F C 1.968 177.705 175.800 -0.104 0.000 1.104 7 F CA 2.069 59.965 58.000 -0.174 0.000 1.232 7 F CB -0.188 38.821 39.000 0.015 0.000 0.987 7 F HN 0.081 nan 8.300 nan 0.000 0.475 8 E N -0.460 119.757 120.200 0.028 0.000 2.085 8 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 8 E C 2.226 178.722 176.600 -0.172 0.000 0.994 8 E CA 1.338 57.710 56.400 -0.046 0.000 0.801 8 E CB -0.231 29.488 29.700 0.032 0.000 0.743 8 E HN 0.504 nan 8.360 nan 0.000 0.453 9 Q N 0.288 119.980 119.800 -0.179 0.000 2.084 9 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 9 Q C 2.360 178.167 176.000 -0.321 0.000 0.978 9 Q CA 1.070 56.753 55.803 -0.200 0.000 0.844 9 Q CB -0.176 28.468 28.738 -0.157 0.000 0.898 9 Q HN 0.414 nan 8.270 nan 0.000 0.426 10 I N 0.775 121.045 120.570 -0.499 0.000 2.252 10 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 10 I C 2.013 177.647 176.117 -0.805 0.000 1.102 10 I CA 1.202 62.024 61.300 -0.797 0.000 1.385 10 I CB -0.260 36.940 38.000 -1.333 0.000 1.064 10 I HN 0.102 nan 8.210 nan 0.000 0.414 11 D N 1.331 121.340 120.400 -0.651 0.000 2.097 11 D HA -0.199 4.440 4.640 -0.001 0.000 0.197 11 D C 2.136 178.327 176.300 -0.182 0.000 0.984 11 D CA 1.374 55.188 54.000 -0.310 0.000 0.826 11 D CB -0.009 40.576 40.800 -0.358 0.000 0.973 11 D HN 0.358 nan 8.370 nan 0.000 0.460 12 K N -0.175 120.118 120.400 -0.179 0.000 2.209 12 K HA -0.055 4.265 4.320 -0.001 0.000 0.204 12 K C 1.610 178.144 176.600 -0.110 0.000 1.048 12 K CA 1.546 57.769 56.287 -0.106 0.000 0.940 12 K CB -0.172 32.277 32.500 -0.084 0.000 0.729 12 K HN 0.098 nan 8.250 nan 0.000 0.451 13 S N -0.356 115.244 115.700 -0.166 0.000 2.577 13 S HA 0.235 4.704 4.470 -0.001 0.000 0.219 13 S C 1.221 175.731 174.600 -0.150 0.000 0.962 13 S CA -0.126 57.986 58.200 -0.147 0.000 0.921 13 S CB 0.183 63.284 63.200 -0.165 0.000 0.789 13 S HN 0.559 nan 8.310 nan 0.000 0.497 14 G N 1.461 110.168 108.800 -0.155 0.000 2.321 14 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.287 14 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.287 14 G C 0.644 175.457 174.900 -0.146 0.000 1.018 14 G CA 0.520 45.568 45.100 -0.087 0.000 0.855 14 G HN 0.602 nan 8.290 nan 0.000 0.507 15 S N -1.270 114.218 115.700 -0.353 0.000 2.603 15 S HA 0.015 4.484 4.470 -0.001 0.000 0.229 15 S C 1.809 176.250 174.600 -0.265 0.000 0.972 15 S CA 1.117 59.124 58.200 -0.323 0.000 0.935 15 S CB -0.242 62.722 63.200 -0.393 0.000 0.769 15 S HN 0.700 nan 8.310 nan 0.000 0.536 16 W N 2.135 123.396 121.300 -0.065 0.000 2.342 16 W HA -0.128 4.531 4.660 -0.001 0.000 0.297 16 W C 2.583 179.133 176.519 0.051 0.000 1.213 16 W CA 0.554 57.888 57.345 -0.020 0.000 1.251 16 W CB -0.536 28.895 29.460 -0.049 0.000 1.136 16 W HN 0.280 nan 8.180 nan 0.000 0.526 17 A N 0.935 123.894 122.820 0.233 0.000 1.865 17 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 17 A C 2.118 179.799 177.584 0.162 0.000 1.191 17 A CA 2.742 54.893 52.037 0.190 0.000 0.623 17 A CB -1.379 17.689 19.000 0.114 0.000 0.826 17 A HN 0.225 nan 8.150 nan 0.000 0.444 18 A N -0.309 122.560 122.820 0.081 0.000 1.898 18 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 18 A C 1.996 179.621 177.584 0.069 0.000 1.181 18 A CA 1.597 53.661 52.037 0.044 0.000 0.620 18 A CB -0.492 18.504 19.000 -0.007 0.000 0.819 18 A HN 0.425 nan 8.150 nan 0.000 0.442 19 I N -1.507 119.121 120.570 0.096 0.000 2.179 19 I HA -0.216 3.954 4.170 -0.001 0.000 0.242 19 I C 2.383 178.621 176.117 0.202 0.000 1.088 19 I CA 1.446 62.825 61.300 0.132 0.000 1.357 19 I CB -1.681 36.415 38.000 0.161 0.000 1.051 19 I HN 0.516 nan 8.210 nan 0.000 0.409 20 Y N 2.088 122.470 120.300 0.136 0.000 2.181 20 Y HA -0.297 4.253 4.550 -0.000 0.000 0.288 20 Y C 2.803 178.763 175.900 0.100 0.000 1.146 20 Y CA 2.154 60.332 58.100 0.131 0.000 1.164 20 Y CB -0.485 38.059 38.460 0.140 0.000 0.982 20 Y HN 0.239 nan 8.280 nan 0.000 0.515 21 Q N 0.660 120.475 119.800 0.025 0.000 2.096 21 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 21 Q C 1.588 177.559 176.000 -0.048 0.000 0.982 21 Q CA 2.397 58.165 55.803 -0.059 0.000 0.850 21 Q CB -0.542 28.193 28.738 -0.005 0.000 0.901 21 Q HN 0.448 nan 8.270 nan 0.000 0.422 22 D N -0.103 120.296 120.400 -0.001 0.000 2.144 22 D HA -0.128 4.512 4.640 -0.001 0.000 0.199 22 D C 1.905 178.228 176.300 0.039 0.000 0.984 22 D CA 1.319 55.340 54.000 0.035 0.000 0.834 22 D CB -0.184 40.641 40.800 0.040 0.000 0.955 22 D HN 0.398 nan 8.370 nan 0.000 0.465 23 I N 0.644 121.212 120.570 -0.003 0.000 2.179 23 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 23 I C 2.488 178.564 176.117 -0.068 0.000 1.088 23 I CA 1.010 62.302 61.300 -0.012 0.000 1.357 23 I CB -0.090 37.921 38.000 0.017 0.000 1.051 23 I HN -0.091 nan 8.210 nan 0.000 0.409 24 R N -0.574 119.813 120.500 -0.187 0.000 2.081 24 R HA -0.201 4.138 4.340 -0.001 0.000 0.235 24 R C 2.401 178.686 176.300 -0.026 0.000 1.131 24 R CA 1.336 57.342 56.100 -0.157 0.000 0.960 24 R CB -0.637 29.512 30.300 -0.252 0.000 0.856 24 R HN 0.504 nan 8.270 nan 0.000 0.436 25 H N 0.854 119.869 119.070 -0.092 0.000 2.423 25 H HA -0.064 4.491 4.556 -0.002 0.000 0.297 25 H C 1.019 176.319 175.328 -0.046 0.000 1.075 25 H CA 1.343 57.356 56.048 -0.057 0.000 1.342 25 H CB 0.436 30.171 29.762 -0.046 0.000 1.395 25 H HN 0.329 nan 8.280 nan 0.000 0.530 26 E N 0.256 120.442 120.200 -0.023 0.000 2.447 26 E HA 0.180 4.529 4.350 -0.001 0.000 0.195 26 E C 0.635 177.194 176.600 -0.068 0.000 1.028 26 E CA -0.072 56.288 56.400 -0.066 0.000 0.876 26 E CB 0.491 30.193 29.700 0.003 0.000 0.885 26 E HN 0.313 nan 8.360 nan 0.000 0.500 27 A N 2.198 124.991 122.820 -0.045 0.000 2.565 27 A HA 0.083 4.403 4.320 -0.001 0.000 0.237 27 A C 0.697 178.240 177.584 -0.068 0.000 1.053 27 A CA 0.012 52.040 52.037 -0.016 0.000 0.755 27 A CB 0.083 19.095 19.000 0.020 0.000 0.980 27 A HN 0.214 nan 8.150 nan 0.000 0.506 28 S N 1.244 116.898 115.700 -0.077 0.000 2.614 28 S HA 0.517 4.987 4.470 -0.001 0.000 0.265 28 S C -0.464 173.939 174.600 -0.328 0.000 1.303 28 S CA -0.248 57.786 58.200 -0.277 0.000 1.000 28 S CB 1.255 64.248 63.200 -0.345 0.000 0.935 28 S HN 0.778 nan 8.310 nan 0.000 0.551 29 D N -0.473 119.536 120.400 -0.652 0.000 2.879 29 D HA 0.648 5.287 4.640 -0.001 0.000 0.236 29 D C -1.588 174.167 176.300 -0.907 0.000 1.171 29 D CA -0.474 53.235 54.000 -0.485 0.000 0.868 29 D CB 0.990 41.679 40.800 -0.185 0.000 1.598 29 D HN 0.416 nan 8.370 nan 0.000 0.497 30 F N 1.867 121.561 119.950 -0.426 0.000 2.629 30 F HA 0.572 5.099 4.527 -0.000 0.000 0.316 30 F C -1.826 173.981 175.800 0.012 0.000 1.081 30 F CA -1.706 56.097 58.000 -0.328 0.000 0.954 30 F CB 1.580 40.222 39.000 -0.596 0.000 1.337 30 F HN 0.100 nan 8.300 nan 0.000 0.474 31 P HA 0.125 nan 4.420 nan 0.000 0.271 31 P C -0.680 176.796 177.300 0.293 0.000 1.218 31 P CA -0.149 63.085 63.100 0.224 0.000 0.780 31 P CB 0.920 32.710 31.700 0.151 0.000 0.901 32 C N 2.825 122.257 119.300 0.220 0.000 2.955 32 C HA 0.268 4.727 4.460 -0.001 0.000 0.229 32 C C 2.074 177.115 174.990 0.086 0.000 1.842 32 C CA -0.394 58.732 59.018 0.179 0.000 1.539 32 C CB -1.116 26.722 27.740 0.164 0.000 2.869 32 C HN 0.663 nan 8.230 nan 0.000 0.503 33 R N 0.534 121.079 120.500 0.076 0.000 2.083 33 R HA -0.114 4.225 4.340 -0.001 0.000 0.237 33 R C 1.965 178.252 176.300 -0.022 0.000 1.137 33 R CA 1.519 57.636 56.100 0.029 0.000 0.951 33 R CB -0.309 30.013 30.300 0.037 0.000 0.851 33 R HN 0.461 nan 8.270 nan 0.000 0.434 34 V N 1.179 121.082 119.914 -0.019 0.000 2.295 34 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 34 V C 2.512 178.406 176.094 -0.333 0.000 1.049 34 V CA 1.967 64.208 62.300 -0.099 0.000 1.024 34 V CB -0.821 31.007 31.823 0.008 0.000 0.648 34 V HN 0.428 nan 8.190 nan 0.000 0.447 35 A N -0.652 121.990 122.820 -0.297 0.000 1.978 35 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 35 A C 2.118 179.512 177.584 -0.316 0.000 1.170 35 A CA 1.566 53.313 52.037 -0.483 0.000 0.636 35 A CB -0.327 18.653 19.000 -0.032 0.000 0.810 35 A HN 0.408 nan 8.150 nan 0.000 0.448 36 K N -0.335 119.969 120.400 -0.161 0.000 2.444 36 K HA 0.246 4.565 4.320 -0.001 0.000 0.193 36 K C 0.170 176.711 176.600 -0.099 0.000 1.024 36 K CA -0.073 56.158 56.287 -0.094 0.000 1.077 36 K CB -0.346 32.134 32.500 -0.033 0.000 0.833 36 K HN 0.487 nan 8.250 nan 0.000 0.517 37 L N 1.972 123.109 121.223 -0.143 0.000 2.485 37 L HA -0.003 4.336 4.340 -0.001 0.000 0.275 37 L C -1.168 175.648 176.870 -0.090 0.000 1.207 37 L CA -1.156 53.621 54.840 -0.104 0.000 0.855 37 L CB 0.107 42.096 42.059 -0.115 0.000 1.114 37 L HN -0.121 nan 8.230 nan 0.000 0.485 38 P HA -0.222 nan 4.420 nan 0.000 0.216 38 P C 1.129 178.409 177.300 -0.032 0.000 1.153 38 P CA 1.425 64.504 63.100 -0.034 0.000 0.858 38 P CB 0.073 31.761 31.700 -0.020 0.000 0.789 39 K N -0.824 119.555 120.400 -0.034 0.000 2.442 39 K HA -0.060 4.259 4.320 -0.001 0.000 0.198 39 K C 1.151 177.740 176.600 -0.019 0.000 1.042 39 K CA 1.479 57.755 56.287 -0.018 0.000 0.958 39 K CB -0.739 31.755 32.500 -0.010 0.000 0.766 39 K HN 0.192 nan 8.250 nan 0.000 0.474 40 N N 0.878 119.536 118.700 -0.070 0.000 2.280 40 N HA 0.010 4.749 4.740 -0.001 0.000 0.192 40 N C 1.154 176.643 175.510 -0.035 0.000 1.109 40 N CA -0.224 52.775 53.050 -0.085 0.000 0.855 40 N CB 0.308 38.565 38.487 -0.384 0.000 0.974 40 N HN 0.248 nan 8.380 nan 0.000 0.482 41 K N 2.138 122.522 120.400 -0.026 0.000 2.044 41 K HA -0.202 4.117 4.320 -0.001 0.000 0.210 41 K C 1.145 177.756 176.600 0.019 0.000 1.049 41 K CA 2.021 58.304 56.287 -0.006 0.000 0.927 41 K CB -0.054 32.443 32.500 -0.005 0.000 0.713 41 K HN 0.252 nan 8.250 nan 0.000 0.443 42 N N 0.070 118.789 118.700 0.031 0.000 2.515 42 N HA -0.072 4.668 4.740 -0.001 0.000 0.191 42 N C 0.699 176.247 175.510 0.064 0.000 1.182 42 N CA 0.450 53.523 53.050 0.037 0.000 0.879 42 N CB 0.144 38.652 38.487 0.036 0.000 0.984 42 N HN 0.243 nan 8.380 nan 0.000 0.453 43 R N -0.814 119.751 120.500 0.108 0.000 2.397 43 R HA 0.226 4.565 4.340 -0.001 0.000 0.241 43 R C -0.500 175.894 176.300 0.156 0.000 0.914 43 R CA -0.185 56.016 56.100 0.169 0.000 1.071 43 R CB 0.150 30.630 30.300 0.301 0.000 1.116 43 R HN 0.192 nan 8.270 nan 0.000 0.524 44 N N 1.022 119.785 118.700 0.105 0.000 2.392 44 N HA 0.119 4.859 4.740 -0.001 0.000 0.283 44 N C 0.216 175.704 175.510 -0.037 0.000 1.003 44 N CA -0.180 52.913 53.050 0.071 0.000 0.892 44 N CB 2.218 40.761 38.487 0.092 0.000 1.193 44 N HN 0.026 nan 8.380 nan 0.000 0.487 45 R N 1.957 122.380 120.500 -0.127 0.000 2.075 45 R HA 0.012 4.351 4.340 -0.001 0.000 0.226 45 R C -0.380 175.596 176.300 -0.539 0.000 1.114 45 R CA 1.312 57.182 56.100 -0.384 0.000 0.972 45 R CB 0.214 30.187 30.300 -0.546 0.000 0.869 45 R HN 0.487 nan 8.270 nan 0.000 0.437 46 Y N -0.087 120.232 120.300 0.032 0.000 2.391 46 Y HA 0.270 4.819 4.550 -0.001 0.000 0.341 46 Y C 0.633 176.553 175.900 0.033 0.000 0.965 46 Y CA -1.228 56.891 58.100 0.033 0.000 1.067 46 Y CB 1.655 40.135 38.460 0.033 0.000 1.199 46 Y HN -0.024 nan 8.280 nan 0.000 0.450 47 R N 0.099 120.705 120.500 0.177 0.000 2.235 47 R HA -0.071 4.269 4.340 -0.001 0.000 0.213 47 R C 0.086 176.448 176.300 0.103 0.000 1.059 47 R CA 1.771 57.935 56.100 0.108 0.000 0.997 47 R CB -0.052 30.294 30.300 0.077 0.000 0.884 47 R HN 0.675 nan 8.270 nan 0.000 0.462 48 D N 0.529 121.003 120.400 0.124 0.000 2.340 48 D HA 0.027 4.666 4.640 -0.001 0.000 0.217 48 D C -0.206 176.137 176.300 0.071 0.000 1.081 48 D CA -0.166 53.883 54.000 0.082 0.000 0.842 48 D CB 0.524 41.362 40.800 0.063 0.000 0.934 48 D HN 0.076 nan 8.370 nan 0.000 0.511 49 V N 0.938 120.916 119.914 0.106 0.000 2.357 49 V HA 0.398 4.517 4.120 -0.001 0.000 0.281 49 V C -0.424 175.710 176.094 0.067 0.000 1.015 49 V CA -0.522 61.822 62.300 0.074 0.000 0.827 49 V CB 1.335 33.229 31.823 0.118 0.000 1.018 49 V HN 0.049 nan 8.190 nan 0.000 0.432 50 S N 6.135 121.837 115.700 0.003 0.000 2.569 50 S HA 0.703 5.172 4.470 -0.001 0.000 0.280 50 S C -2.917 171.623 174.600 -0.100 0.000 1.111 50 S CA -1.147 57.061 58.200 0.014 0.000 0.887 50 S CB 2.906 66.133 63.200 0.045 0.000 1.095 50 S HN 0.573 nan 8.310 nan 0.000 0.476 51 P HA 0.400 nan 4.420 nan 0.000 0.284 51 P C -1.029 176.232 177.300 -0.065 0.000 1.253 51 P CA -0.472 62.558 63.100 -0.118 0.000 0.800 51 P CB 0.292 31.983 31.700 -0.014 0.000 0.961 52 F N 1.355 121.302 119.950 -0.005 0.000 2.496 52 F HA 0.034 4.561 4.527 -0.001 0.000 0.344 52 F C 1.929 177.674 175.800 -0.091 0.000 1.155 52 F CA 0.274 58.252 58.000 -0.036 0.000 1.302 52 F CB -0.330 38.566 39.000 -0.173 0.000 1.159 52 F HN 0.301 nan 8.300 nan 0.000 0.595 53 D N 0.278 120.802 120.400 0.206 0.000 2.117 53 D HA -0.221 4.418 4.640 -0.001 0.000 0.197 53 D C 2.034 178.379 176.300 0.075 0.000 0.987 53 D CA 2.138 56.216 54.000 0.129 0.000 0.829 53 D CB -0.513 40.369 40.800 0.138 0.000 0.961 53 D HN 0.788 nan 8.370 nan 0.000 0.460 54 H N 0.081 119.194 119.070 0.071 0.000 2.456 54 H HA 0.024 4.579 4.556 -0.001 0.000 0.296 54 H C 1.439 176.799 175.328 0.053 0.000 1.079 54 H CA 1.767 57.814 56.048 -0.001 0.000 1.322 54 H CB -0.210 29.453 29.762 -0.165 0.000 1.388 54 H HN 0.076 nan 8.280 nan 0.000 0.538 55 S N 0.143 115.646 115.700 -0.328 0.000 2.629 55 S HA 0.144 4.613 4.470 -0.001 0.000 0.236 55 S C 0.731 175.326 174.600 -0.008 0.000 1.010 55 S CA -0.766 57.399 58.200 -0.059 0.000 0.981 55 S CB 0.013 63.217 63.200 0.006 0.000 0.919 55 S HN 0.628 nan 8.310 nan 0.000 0.514 56 R N 1.254 121.746 120.500 -0.014 0.000 2.694 56 R HA 0.321 4.660 4.340 -0.001 0.000 0.268 56 R C -0.356 175.938 176.300 -0.009 0.000 1.061 56 R CA -0.473 55.625 56.100 -0.004 0.000 1.133 56 R CB 0.164 30.490 30.300 0.043 0.000 1.020 56 R HN 0.130 nan 8.270 nan 0.000 0.475 57 I N 2.636 123.175 120.570 -0.051 0.000 2.371 57 I HA 0.150 4.319 4.170 -0.001 0.000 0.290 57 I C 0.333 176.412 176.117 -0.062 0.000 1.028 57 I CA -0.325 60.941 61.300 -0.057 0.000 1.345 57 I CB 1.127 39.067 38.000 -0.100 0.000 1.407 57 I HN 0.649 nan 8.210 nan 0.000 0.501 58 K N 6.647 127.042 120.400 -0.007 0.000 2.185 58 K HA 0.533 4.852 4.320 -0.001 0.000 0.269 58 K C -0.485 176.134 176.600 0.033 0.000 0.987 58 K CA -0.708 55.588 56.287 0.015 0.000 0.865 58 K CB 1.789 34.324 32.500 0.058 0.000 1.090 58 K HN 0.410 nan 8.250 nan 0.000 0.450 59 L N 2.958 124.175 121.223 -0.010 0.000 2.452 59 L HA 0.099 4.438 4.340 -0.001 0.000 0.267 59 L C 1.536 178.489 176.870 0.139 0.000 1.188 59 L CA -0.149 54.686 54.840 -0.009 0.000 0.821 59 L CB 0.296 42.311 42.059 -0.072 0.000 1.102 59 L HN 0.754 nan 8.230 nan 0.000 0.470 60 H N 0.031 119.104 119.070 0.005 0.000 2.524 60 H HA -0.065 4.490 4.556 -0.001 0.000 0.282 60 H C 0.458 175.796 175.328 0.017 0.000 1.016 60 H CA -0.235 55.825 56.048 0.020 0.000 1.270 60 H CB 0.281 30.069 29.762 0.045 0.000 1.394 60 H HN 0.603 nan 8.280 nan 0.000 0.568 61 Q N 1.150 121.027 119.800 0.128 0.000 2.454 61 Q HA -0.005 4.335 4.340 -0.001 0.000 0.247 61 Q C 0.385 176.415 176.000 0.050 0.000 1.028 61 Q CA -0.048 55.799 55.803 0.074 0.000 0.910 61 Q CB 0.902 29.669 28.738 0.049 0.000 1.276 61 Q HN 0.231 nan 8.270 nan 0.000 0.489 62 E N 1.637 121.860 120.200 0.039 0.000 2.216 62 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 62 E C 1.093 177.707 176.600 0.024 0.000 0.973 62 E CA 0.876 57.294 56.400 0.028 0.000 0.851 62 E CB -0.074 29.640 29.700 0.024 0.000 0.804 62 E HN 0.893 nan 8.360 nan 0.000 0.477 63 D N 1.318 121.734 120.400 0.025 0.000 2.127 63 D HA -0.174 4.465 4.640 -0.001 0.000 0.190 63 D C 0.375 176.687 176.300 0.020 0.000 1.000 63 D CA 1.214 55.228 54.000 0.024 0.000 0.839 63 D CB 0.217 41.036 40.800 0.031 0.000 0.955 63 D HN -0.056 nan 8.370 nan 0.000 0.446 64 N N -0.863 117.843 118.700 0.009 0.000 2.699 64 N HA 0.050 4.789 4.740 -0.001 0.000 0.271 64 N C -1.531 173.966 175.510 -0.023 0.000 1.216 64 N CA -0.328 52.726 53.050 0.007 0.000 0.844 64 N CB 1.086 39.578 38.487 0.009 0.000 1.462 64 N HN 0.061 nan 8.380 nan 0.000 0.555 65 D N 1.344 121.751 120.400 0.012 0.000 2.324 65 D HA -0.021 4.618 4.640 -0.001 0.000 0.235 65 D C 0.019 176.314 176.300 -0.008 0.000 1.095 65 D CA 0.051 54.048 54.000 -0.004 0.000 0.871 65 D CB -0.470 40.349 40.800 0.032 0.000 0.906 65 D HN 0.408 nan 8.370 nan 0.000 0.522 66 Y N 0.871 121.109 120.300 -0.104 0.000 2.316 66 Y HA 0.462 5.011 4.550 -0.001 0.000 0.331 66 Y C -0.606 175.221 175.900 -0.122 0.000 1.083 66 Y CA -1.026 57.021 58.100 -0.088 0.000 1.206 66 Y CB 0.545 38.972 38.460 -0.056 0.000 1.195 66 Y HN 0.028 nan 8.280 nan 0.000 0.497 67 I N 6.248 126.170 120.570 -1.081 0.000 2.722 67 I HA 0.266 4.435 4.170 -0.001 0.000 0.295 67 I C -1.265 174.249 176.117 -1.004 0.000 1.161 67 I CA -0.879 59.930 61.300 -0.818 0.000 1.032 67 I CB 1.619 39.391 38.000 -0.380 0.000 1.244 67 I HN 0.651 nan 8.210 nan 0.000 0.421 68 N N 6.424 124.759 118.700 -0.609 0.000 2.549 68 N HA 0.459 5.199 4.740 -0.001 0.000 0.267 68 N C -1.181 174.216 175.510 -0.189 0.000 1.182 68 N CA 0.270 53.146 53.050 -0.289 0.000 1.019 68 N CB 0.259 38.720 38.487 -0.044 0.000 1.380 68 N HN 0.669 nan 8.380 nan 0.000 0.505 69 A N 1.527 124.228 122.820 -0.199 0.000 2.574 69 A HA 0.672 4.991 4.320 -0.001 0.000 0.297 69 A C -0.990 176.538 177.584 -0.094 0.000 1.062 69 A CA -0.632 51.327 52.037 -0.130 0.000 0.686 69 A CB 1.246 20.150 19.000 -0.160 0.000 1.285 69 A HN 0.353 nan 8.150 nan 0.000 0.403 70 S N 0.250 115.919 115.700 -0.051 0.000 2.548 70 S HA 0.646 5.116 4.470 -0.001 0.000 0.286 70 S C -1.089 173.518 174.600 0.012 0.000 1.098 70 S CA -0.520 57.671 58.200 -0.014 0.000 0.930 70 S CB 1.616 64.816 63.200 0.000 0.000 1.070 70 S HN 1.115 nan 8.310 nan 0.000 0.480 71 L N 2.912 124.152 121.223 0.028 0.000 2.257 71 L HA 0.586 4.925 4.340 -0.001 0.000 0.290 71 L C -1.444 175.396 176.870 -0.050 0.000 1.044 71 L CA -0.248 54.591 54.840 -0.001 0.000 0.810 71 L CB 0.096 42.150 42.059 -0.010 0.000 1.193 71 L HN 0.519 nan 8.230 nan 0.000 0.425 72 I N 5.737 126.254 120.570 -0.088 0.000 2.306 72 I HA 0.329 4.498 4.170 -0.001 0.000 0.288 72 I C 0.028 175.892 176.117 -0.423 0.000 1.036 72 I CA 0.011 61.147 61.300 -0.273 0.000 1.221 72 I CB 0.838 38.866 38.000 0.046 0.000 1.385 72 I HN 0.520 nan 8.210 nan 0.000 0.472 73 K N 7.255 127.040 120.400 -1.025 0.000 2.389 73 K HA 0.460 4.779 4.320 -0.001 0.000 0.261 73 K C -1.017 175.340 176.600 -0.405 0.000 1.014 73 K CA -0.645 55.306 56.287 -0.559 0.000 0.920 73 K CB 0.628 32.885 32.500 -0.404 0.000 1.149 73 K HN 0.352 nan 8.250 nan 0.000 0.444 74 M N 4.289 123.804 119.600 -0.141 0.000 2.111 74 M HA 0.127 4.607 4.480 -0.001 0.000 0.351 74 M C 0.797 177.099 176.300 0.004 0.000 1.214 74 M CA -0.170 55.132 55.300 0.003 0.000 1.120 74 M CB 0.845 33.496 32.600 0.086 0.000 1.443 74 M HN 0.594 nan 8.290 nan 0.000 0.429 75 E N 1.968 122.191 120.200 0.038 0.000 2.021 75 E HA -0.246 4.103 4.350 -0.001 0.000 0.200 75 E C 1.472 178.082 176.600 0.018 0.000 1.015 75 E CA 1.691 58.109 56.400 0.030 0.000 0.824 75 E CB -0.020 29.714 29.700 0.057 0.000 0.762 75 E HN 0.764 nan 8.360 nan 0.000 0.454 76 E N 0.487 120.704 120.200 0.029 0.000 2.077 76 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 76 E C 1.925 178.528 176.600 0.006 0.000 0.989 76 E CA 1.107 57.517 56.400 0.017 0.000 0.800 76 E CB -0.080 29.633 29.700 0.022 0.000 0.746 76 E HN 0.189 nan 8.360 nan 0.000 0.452 77 A N 0.283 123.111 122.820 0.013 0.000 2.067 77 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 77 A C 0.766 178.337 177.584 -0.021 0.000 1.158 77 A CA 1.095 53.135 52.037 0.005 0.000 0.661 77 A CB -0.264 18.756 19.000 0.034 0.000 0.801 77 A HN 0.465 nan 8.150 nan 0.000 0.452 78 Q N -1.850 117.932 119.800 -0.029 0.000 2.464 78 Q HA -0.198 4.142 4.340 -0.001 0.000 0.304 78 Q C -0.112 175.832 176.000 -0.093 0.000 1.401 78 Q CA 1.058 56.830 55.803 -0.053 0.000 0.806 78 Q CB -1.405 27.307 28.738 -0.044 0.000 1.134 78 Q HN 0.776 nan 8.270 nan 0.000 0.411 79 R N -0.205 120.218 120.500 -0.129 0.000 2.626 79 R HA 0.610 4.949 4.340 -0.001 0.000 0.274 79 R C -1.445 174.650 176.300 -0.341 0.000 1.031 79 R CA -0.378 55.566 56.100 -0.261 0.000 0.898 79 R CB 1.937 32.038 30.300 -0.330 0.000 1.222 79 R HN 0.068 nan 8.270 nan 0.000 0.455 80 S N 2.120 117.575 115.700 -0.409 0.000 2.503 80 S HA 0.634 5.104 4.470 -0.001 0.000 0.301 80 S C -1.674 172.680 174.600 -0.411 0.000 1.087 80 S CA -0.456 57.555 58.200 -0.316 0.000 1.042 80 S CB 0.992 64.084 63.200 -0.181 0.000 1.043 80 S HN 0.420 nan 8.310 nan 0.000 0.489 81 Y N 0.595 120.861 120.300 -0.058 0.000 2.512 81 Y HA 0.595 5.144 4.550 -0.001 0.000 0.348 81 Y C -0.293 175.588 175.900 -0.033 0.000 0.990 81 Y CA -0.966 57.127 58.100 -0.012 0.000 1.033 81 Y CB 1.055 39.537 38.460 0.037 0.000 1.259 81 Y HN 0.441 nan 8.280 nan 0.000 0.461 82 I N 3.707 124.361 120.570 0.140 0.000 2.362 82 I HA 0.307 4.477 4.170 -0.001 0.000 0.289 82 I C -1.287 174.866 176.117 0.060 0.000 0.994 82 I CA -0.634 60.694 61.300 0.046 0.000 1.158 82 I CB 1.109 39.088 38.000 -0.034 0.000 1.315 82 I HN 0.312 nan 8.210 nan 0.000 0.451 83 L N 6.151 127.400 121.223 0.043 0.000 2.296 83 L HA 0.608 4.948 4.340 -0.001 0.000 0.286 83 L C 0.094 176.971 176.870 0.011 0.000 1.023 83 L CA 0.098 54.960 54.840 0.037 0.000 0.812 83 L CB 1.809 43.885 42.059 0.028 0.000 1.223 83 L HN 0.507 nan 8.230 nan 0.000 0.421 84 T N 1.562 116.137 114.554 0.035 0.000 2.864 84 T HA 0.483 4.833 4.350 -0.001 0.000 0.299 84 T C -0.953 173.768 174.700 0.036 0.000 1.166 84 T CA -0.672 61.433 62.100 0.007 0.000 1.007 84 T CB 1.351 70.207 68.868 -0.021 0.000 1.219 84 T HN 0.652 nan 8.240 nan 0.000 0.506 85 Q N 1.133 120.930 119.800 -0.005 0.000 2.382 85 Q HA 0.560 4.899 4.340 -0.001 0.000 0.229 85 Q C 0.569 176.513 176.000 -0.093 0.000 1.006 85 Q CA -0.826 54.981 55.803 0.006 0.000 0.916 85 Q CB 0.112 28.852 28.738 0.003 0.000 1.235 85 Q HN 0.743 nan 8.270 nan 0.000 0.512 86 G N 1.777 110.544 108.800 -0.054 0.000 2.343 86 G HA2 0.292 4.251 3.960 -0.001 0.000 0.254 86 G HA3 0.292 4.251 3.960 -0.001 0.000 0.254 86 G C -2.368 172.379 174.900 -0.255 0.000 1.277 86 G CA -0.986 44.001 45.100 -0.188 0.000 0.909 86 G HN 0.451 nan 8.290 nan 0.000 0.502 87 P HA 0.030 nan 4.420 nan 0.000 0.265 87 P C 0.121 177.317 177.300 -0.173 0.000 1.187 87 P CA 0.139 63.036 63.100 -0.338 0.000 0.766 87 P CB 0.637 31.984 31.700 -0.589 0.000 0.820 88 L N 5.581 126.730 121.223 -0.123 0.000 2.416 88 L HA 0.302 4.641 4.340 -0.001 0.000 0.262 88 L C -1.210 175.623 176.870 -0.062 0.000 1.093 88 L CA -1.941 52.850 54.840 -0.082 0.000 0.801 88 L CB 0.618 42.639 42.059 -0.064 0.000 1.191 88 L HN 0.291 nan 8.230 nan 0.000 0.459 89 P HA -0.163 nan 4.420 nan 0.000 0.216 89 P C 0.667 177.953 177.300 -0.023 0.000 1.150 89 P CA 1.256 64.343 63.100 -0.021 0.000 0.843 89 P CB -0.007 31.681 31.700 -0.021 0.000 0.787 90 N N -1.616 117.060 118.700 -0.041 0.000 2.398 90 N HA -0.023 4.716 4.740 -0.001 0.000 0.188 90 N C 0.702 176.106 175.510 -0.177 0.000 1.122 90 N CA 1.131 54.141 53.050 -0.067 0.000 0.866 90 N CB -0.898 37.573 38.487 -0.027 0.000 0.970 90 N HN 0.187 nan 8.380 nan 0.000 0.462 91 T N -4.269 110.194 114.554 -0.152 0.000 3.132 91 T HA 0.242 4.591 4.350 -0.001 0.000 0.274 91 T C 1.422 176.012 174.700 -0.183 0.000 1.011 91 T CA -0.347 61.629 62.100 -0.207 0.000 0.899 91 T CB -0.895 67.981 68.868 0.012 0.000 1.089 91 T HN 0.103 nan 8.240 nan 0.000 0.543 92 C N 1.403 120.617 119.300 -0.144 0.000 2.440 92 C HA 0.206 4.665 4.460 -0.001 0.000 0.278 92 C C 3.028 177.876 174.990 -0.237 0.000 1.295 92 C CA 0.843 59.780 59.018 -0.135 0.000 1.738 92 C CB -1.269 26.540 27.740 0.114 0.000 1.987 92 C HN 0.785 nan 8.230 nan 0.000 0.492 93 G N -0.386 108.312 108.800 -0.171 0.000 2.421 93 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 93 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 93 G C 1.129 176.004 174.900 -0.041 0.000 1.171 93 G CA 0.860 45.887 45.100 -0.122 0.000 0.775 93 G HN 0.724 nan 8.290 nan 0.000 0.543 94 H N -1.120 117.930 119.070 -0.033 0.000 2.352 94 H HA -0.089 4.466 4.556 -0.001 0.000 0.299 94 H C 2.232 177.487 175.328 -0.121 0.000 1.097 94 H CA 1.129 57.140 56.048 -0.061 0.000 1.311 94 H CB -0.166 29.558 29.762 -0.064 0.000 1.377 94 H HN 0.374 nan 8.280 nan 0.000 0.504 95 F N 0.407 120.223 119.950 -0.224 0.000 2.095 95 F HA -0.257 4.270 4.527 -0.001 0.000 0.298 95 F C 1.660 177.173 175.800 -0.478 0.000 1.104 95 F CA 1.486 59.210 58.000 -0.461 0.000 1.232 95 F CB -0.423 38.128 39.000 -0.748 0.000 0.987 95 F HN 0.116 nan 8.300 nan 0.000 0.475 96 W N 0.939 122.161 121.300 -0.130 0.000 2.467 96 W HA -0.048 4.611 4.660 -0.001 0.000 0.275 96 W C 2.340 178.802 176.519 -0.096 0.000 1.239 96 W CA 0.952 58.203 57.345 -0.156 0.000 1.266 96 W CB -0.316 29.007 29.460 -0.229 0.000 1.112 96 W HN 0.055 nan 8.180 nan 0.000 0.576 97 E N 0.120 120.379 120.200 0.099 0.000 2.077 97 E HA -0.272 4.077 4.350 -0.001 0.000 0.193 97 E C 2.051 178.656 176.600 0.008 0.000 0.989 97 E CA 1.495 57.945 56.400 0.084 0.000 0.800 97 E CB -0.457 29.277 29.700 0.057 0.000 0.746 97 E HN 0.350 nan 8.360 nan 0.000 0.452 98 M N 0.853 120.373 119.600 -0.133 0.000 2.086 98 M HA -0.164 4.316 4.480 -0.001 0.000 0.261 98 M C 2.246 178.417 176.300 -0.214 0.000 1.067 98 M CA 1.337 56.501 55.300 -0.227 0.000 1.116 98 M CB 0.039 32.436 32.600 -0.339 0.000 1.348 98 M HN -0.040 nan 8.290 nan 0.000 0.407 99 V N 0.068 119.826 119.914 -0.260 0.000 2.332 99 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 99 V C 2.130 178.240 176.094 0.026 0.000 1.055 99 V CA 2.238 64.451 62.300 -0.145 0.000 1.038 99 V CB -1.095 30.695 31.823 -0.056 0.000 0.651 99 V HN 0.765 nan 8.190 nan 0.000 0.450 100 W N 1.182 122.468 121.300 -0.022 0.000 2.378 100 W HA -0.160 4.500 4.660 -0.001 0.000 0.313 100 W C 2.361 178.842 176.519 -0.064 0.000 1.197 100 W CA 2.033 59.376 57.345 -0.004 0.000 1.304 100 W CB -0.212 29.260 29.460 0.020 0.000 1.148 100 W HN 0.361 nan 8.180 nan 0.000 0.494 101 E N -0.232 119.993 120.200 0.041 0.000 2.110 101 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 101 E C 1.948 178.431 176.600 -0.196 0.000 0.988 101 E CA 1.154 57.442 56.400 -0.187 0.000 0.804 101 E CB -0.249 29.093 29.700 -0.597 0.000 0.745 101 E HN 0.207 nan 8.360 nan 0.000 0.458 102 Q N 0.220 119.919 119.800 -0.168 0.000 2.403 102 Q HA 0.049 4.389 4.340 -0.001 0.000 0.203 102 Q C -0.027 175.906 176.000 -0.113 0.000 0.932 102 Q CA 0.240 55.971 55.803 -0.119 0.000 0.945 102 Q CB 0.358 29.025 28.738 -0.119 0.000 1.045 102 Q HN 0.212 nan 8.270 nan 0.000 0.511 103 K N 0.414 120.712 120.400 -0.170 0.000 3.069 103 K HA -0.113 4.207 4.320 -0.001 0.000 0.267 103 K C -0.504 176.044 176.600 -0.086 0.000 1.082 103 K CA 0.354 56.534 56.287 -0.179 0.000 0.782 103 K CB -1.861 30.556 32.500 -0.137 0.000 1.230 103 K HN 0.099 nan 8.250 nan 0.000 0.488 104 S N 0.070 115.724 115.700 -0.077 0.000 2.579 104 S HA 0.108 4.577 4.470 -0.001 0.000 0.275 104 S C 1.332 175.918 174.600 -0.024 0.000 1.345 104 S CA -0.329 57.852 58.200 -0.032 0.000 1.031 104 S CB 1.689 64.863 63.200 -0.042 0.000 0.892 104 S HN 0.481 nan 8.310 nan 0.000 0.529 105 R N 1.010 121.483 120.500 -0.045 0.000 2.221 105 R HA 0.240 4.579 4.340 -0.001 0.000 0.195 105 R C 0.703 177.014 176.300 0.018 0.000 0.956 105 R CA 0.373 56.401 56.100 -0.120 0.000 1.064 105 R CB 0.108 30.120 30.300 -0.481 0.000 1.049 105 R HN 0.684 nan 8.270 nan 0.000 0.534 106 G N 0.176 109.028 108.800 0.087 0.000 2.519 106 G HA2 0.550 4.510 3.960 -0.001 0.000 0.307 106 G HA3 0.550 4.510 3.960 -0.001 0.000 0.307 106 G C -1.685 173.353 174.900 0.230 0.000 1.266 106 G CA -0.429 44.805 45.100 0.223 0.000 0.970 106 G HN -0.000 nan 8.290 nan 0.000 0.481 107 V N 0.947 121.056 119.914 0.326 0.000 2.525 107 V HA 0.429 4.548 4.120 -0.001 0.000 0.299 107 V C -0.496 175.795 176.094 0.329 0.000 1.034 107 V CA -0.651 61.854 62.300 0.341 0.000 0.863 107 V CB 1.794 33.919 31.823 0.503 0.000 0.999 107 V HN 0.560 nan 8.190 nan 0.000 0.423 108 V N 6.237 126.253 119.914 0.170 0.000 2.328 108 V HA 0.478 4.597 4.120 -0.001 0.000 0.278 108 V C -0.047 175.958 176.094 -0.149 0.000 1.021 108 V CA -0.295 62.017 62.300 0.020 0.000 0.838 108 V CB 1.469 33.140 31.823 -0.254 0.000 0.999 108 V HN 0.898 nan 8.190 nan 0.000 0.447 109 M N 5.853 125.334 119.600 -0.199 0.000 2.149 109 M HA 0.507 4.986 4.480 -0.001 0.000 0.342 109 M C -0.412 175.774 176.300 -0.190 0.000 1.068 109 M CA -0.375 54.635 55.300 -0.483 0.000 0.991 109 M CB 1.175 33.480 32.600 -0.492 0.000 1.596 109 M HN 0.573 nan 8.290 nan 0.000 0.439 110 L N 4.389 125.444 121.223 -0.280 0.000 2.808 110 L HA 0.278 4.618 4.340 -0.001 0.000 0.246 110 L C 0.259 177.070 176.870 -0.099 0.000 1.153 110 L CA -0.410 54.331 54.840 -0.164 0.000 0.956 110 L CB -0.541 41.249 42.059 -0.447 0.000 1.270 110 L HN 0.705 nan 8.230 nan 0.000 0.528 111 N N -0.065 118.627 118.700 -0.014 0.000 2.701 111 N HA 0.466 5.205 4.740 -0.001 0.000 0.290 111 N C -0.659 175.004 175.510 0.254 0.000 1.338 111 N CA -0.828 52.263 53.050 0.069 0.000 0.799 111 N CB 1.429 39.931 38.487 0.025 0.000 1.491 111 N HN -0.125 nan 8.380 nan 0.000 0.540 112 R N -0.637 119.996 120.500 0.222 0.000 2.668 112 R HA 0.467 4.807 4.340 -0.001 0.000 0.279 112 R C 1.270 177.711 176.300 0.233 0.000 0.976 112 R CA -0.848 55.418 56.100 0.276 0.000 0.978 112 R CB 1.561 31.975 30.300 0.189 0.000 1.133 112 R HN 0.310 nan 8.270 nan 0.000 0.484 113 V N 1.115 121.183 119.914 0.256 0.000 2.332 113 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 113 V C 0.962 177.126 176.094 0.117 0.000 1.055 113 V CA 1.639 64.046 62.300 0.179 0.000 1.038 113 V CB -0.281 31.625 31.823 0.138 0.000 0.651 113 V HN 0.643 nan 8.190 nan 0.000 0.450 114 M N 0.286 119.951 119.600 0.108 0.000 2.243 114 M HA 0.441 4.921 4.480 -0.001 0.000 0.324 114 M C -1.204 175.150 176.300 0.090 0.000 1.031 114 M CA -0.121 55.228 55.300 0.083 0.000 0.949 114 M CB 1.542 34.179 32.600 0.062 0.000 1.615 114 M HN 0.181 nan 8.290 nan 0.000 0.430 115 E N 4.337 124.591 120.200 0.089 0.000 2.275 115 E HA 0.326 4.675 4.350 -0.001 0.000 0.270 115 E C -0.766 175.887 176.600 0.088 0.000 0.882 115 E CA -0.899 55.555 56.400 0.091 0.000 0.758 115 E CB 1.533 31.292 29.700 0.099 0.000 1.195 115 E HN 0.583 nan 8.360 nan 0.000 0.419 116 K N 1.016 121.464 120.400 0.080 0.000 3.016 116 K HA -0.261 4.059 4.320 -0.001 0.000 0.262 116 K C 0.655 177.292 176.600 0.062 0.000 1.043 116 K CA 1.102 57.432 56.287 0.072 0.000 0.761 116 K CB -1.861 30.690 32.500 0.085 0.000 1.230 116 K HN 1.161 nan 8.250 nan 0.000 0.485 117 G N -1.059 107.775 108.800 0.056 0.000 2.176 117 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.253 117 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.253 117 G C 0.048 174.975 174.900 0.045 0.000 0.979 117 G CA 0.925 46.052 45.100 0.046 0.000 0.641 117 G HN 1.132 nan 8.290 nan 0.000 0.530 118 S N -1.017 114.716 115.700 0.055 0.000 2.634 118 S HA 0.765 5.234 4.470 -0.001 0.000 0.296 118 S C -0.482 174.149 174.600 0.051 0.000 1.104 118 S CA -0.849 57.381 58.200 0.049 0.000 0.920 118 S CB 2.378 65.611 63.200 0.055 0.000 1.111 118 S HN 1.225 nan 8.310 nan 0.000 0.493 119 L N 2.025 123.268 121.223 0.035 0.000 2.407 119 L HA 0.420 4.759 4.340 -0.001 0.000 0.282 119 L C 0.750 177.641 176.870 0.034 0.000 1.110 119 L CA 0.359 55.217 54.840 0.030 0.000 0.863 119 L CB -0.082 41.981 42.059 0.007 0.000 1.207 119 L HN 0.675 nan 8.230 nan 0.000 0.454 120 K N 3.282 123.721 120.400 0.064 0.000 2.404 120 K HA 0.222 4.542 4.320 -0.001 0.000 0.194 120 K C -0.365 176.278 176.600 0.072 0.000 1.023 120 K CA 0.226 56.562 56.287 0.082 0.000 1.094 120 K CB -0.283 32.290 32.500 0.122 0.000 0.841 120 K HN 0.567 nan 8.250 nan 0.000 0.523 121 C N 0.541 119.883 119.300 0.069 0.000 3.050 121 C HA 0.578 5.037 4.460 -0.001 0.000 0.416 121 C C -0.888 174.139 174.990 0.062 0.000 0.994 121 C CA -1.183 57.882 59.018 0.077 0.000 1.222 121 C CB 0.254 28.110 27.740 0.193 0.000 1.612 121 C HN 0.436 nan 8.230 nan 0.000 0.550 122 A N 4.418 127.251 122.820 0.021 0.000 2.425 122 A HA 0.460 4.780 4.320 -0.001 0.000 0.249 122 A C 0.189 177.762 177.584 -0.017 0.000 1.084 122 A CA 0.104 52.136 52.037 -0.008 0.000 0.781 122 A CB 0.260 19.252 19.000 -0.013 0.000 1.019 122 A HN 0.971 nan 8.150 nan 0.000 0.490 123 Q N 1.642 121.322 119.800 -0.199 0.000 2.325 123 Q HA 0.194 4.534 4.340 -0.001 0.000 0.256 123 Q C -0.373 175.394 176.000 -0.389 0.000 1.142 123 Q CA 0.046 55.485 55.803 -0.607 0.000 0.902 123 Q CB -0.030 28.240 28.738 -0.779 0.000 1.350 123 Q HN 0.827 nan 8.270 nan 0.000 0.449 124 Y N 2.549 122.768 120.300 -0.135 0.000 2.468 124 Y HA 0.287 4.836 4.550 -0.001 0.000 0.268 124 Y C -0.808 175.407 175.900 0.526 0.000 1.177 124 Y CA -1.270 56.952 58.100 0.203 0.000 1.265 124 Y CB -0.333 38.125 38.460 -0.003 0.000 1.103 124 Y HN 0.457 nan 8.280 nan 0.000 0.522 125 W N 0.737 121.986 121.300 -0.085 0.000 2.799 125 W HA 0.826 5.485 4.660 -0.001 0.000 0.349 125 W C -3.081 173.417 176.519 -0.034 0.000 1.100 125 W CA -3.165 54.165 57.345 -0.024 0.000 1.174 125 W CB 0.635 29.936 29.460 -0.265 0.000 1.427 125 W HN -0.310 nan 8.180 nan 0.000 0.547 126 P HA 0.104 nan 4.420 nan 0.000 0.274 126 P C -1.047 176.256 177.300 0.004 0.000 1.237 126 P CA -0.105 62.971 63.100 -0.040 0.000 0.793 126 P CB 1.583 33.277 31.700 -0.011 0.000 0.977 127 Q N 0.709 120.472 119.800 -0.062 0.000 2.169 127 Q HA 0.317 4.656 4.340 -0.001 0.000 0.234 127 Q C 1.021 177.028 176.000 0.012 0.000 0.980 127 Q CA -0.903 54.894 55.803 -0.011 0.000 0.941 127 Q CB 1.089 29.790 28.738 -0.063 0.000 1.199 127 Q HN 0.236 nan 8.270 nan 0.000 0.496 128 K N 0.463 120.878 120.400 0.025 0.000 2.097 128 K HA -0.165 4.155 4.320 -0.001 0.000 0.206 128 K C 1.371 177.967 176.600 -0.006 0.000 1.049 128 K CA 1.676 57.972 56.287 0.015 0.000 0.933 128 K CB -0.033 32.477 32.500 0.017 0.000 0.717 128 K HN 0.615 nan 8.250 nan 0.000 0.442 129 E N 1.186 121.376 120.200 -0.016 0.000 2.427 129 E HA -0.099 4.251 4.350 -0.001 0.000 0.196 129 E C -0.083 176.496 176.600 -0.035 0.000 1.028 129 E CA 0.530 56.915 56.400 -0.025 0.000 0.864 129 E CB 0.216 29.899 29.700 -0.028 0.000 0.813 129 E HN 0.498 nan 8.360 nan 0.000 0.514 130 E N -0.201 119.973 120.200 -0.043 0.000 3.191 130 E HA 0.181 4.530 4.350 -0.001 0.000 0.303 130 E C -0.252 176.312 176.600 -0.059 0.000 1.197 130 E CA -0.227 56.138 56.400 -0.057 0.000 0.901 130 E CB 0.469 30.125 29.700 -0.073 0.000 1.446 130 E HN -0.135 nan 8.360 nan 0.000 0.385 131 K N 0.817 121.193 120.400 -0.041 0.000 2.519 131 K HA -0.078 4.241 4.320 -0.001 0.000 0.196 131 K C 0.321 176.889 176.600 -0.053 0.000 1.041 131 K CA 0.801 57.069 56.287 -0.031 0.000 0.954 131 K CB 0.214 32.704 32.500 -0.017 0.000 0.774 131 K HN 0.445 nan 8.250 nan 0.000 0.480 132 E N 0.876 121.029 120.200 -0.078 0.000 2.171 132 E HA 0.336 4.686 4.350 -0.001 0.000 0.271 132 E C -1.039 175.465 176.600 -0.161 0.000 0.916 132 E CA -0.371 55.965 56.400 -0.105 0.000 0.774 132 E CB 0.957 30.602 29.700 -0.091 0.000 1.128 132 E HN -0.038 nan 8.360 nan 0.000 0.403 133 M N 4.345 123.811 119.600 -0.224 0.000 2.457 133 M HA 0.477 4.956 4.480 -0.001 0.000 0.300 133 M C -0.940 175.072 176.300 -0.479 0.000 1.141 133 M CA -0.633 54.431 55.300 -0.393 0.000 0.901 133 M CB 2.181 34.467 32.600 -0.524 0.000 1.687 133 M HN 0.424 nan 8.290 nan 0.000 0.449 134 I N 2.612 122.877 120.570 -0.508 0.000 2.439 134 I HA 0.381 4.550 4.170 -0.001 0.000 0.285 134 I C -1.270 174.586 176.117 -0.435 0.000 1.021 134 I CA -0.511 60.569 61.300 -0.367 0.000 1.091 134 I CB 1.485 39.373 38.000 -0.188 0.000 1.242 134 I HN 0.530 nan 8.210 nan 0.000 0.439 135 F N 4.471 124.403 119.950 -0.029 0.000 2.445 135 F HA 0.214 4.741 4.527 -0.001 0.000 0.359 135 F C 1.071 176.864 175.800 -0.010 0.000 1.101 135 F CA -0.462 57.539 58.000 0.001 0.000 1.177 135 F CB 0.355 39.390 39.000 0.059 0.000 1.110 135 F HN 0.391 nan 8.300 nan 0.000 0.522 136 E N 3.388 123.655 120.200 0.113 0.000 2.465 136 E HA -0.074 4.275 4.350 -0.001 0.000 0.260 136 E C -0.250 176.396 176.600 0.078 0.000 0.980 136 E CA 0.429 56.865 56.400 0.060 0.000 0.927 136 E CB 0.162 29.880 29.700 0.031 0.000 0.934 136 E HN 0.591 nan 8.360 nan 0.000 0.459 137 D N 0.811 121.245 120.400 0.057 0.000 3.017 137 D HA -0.142 4.498 4.640 -0.001 0.000 0.220 137 D C -0.190 176.156 176.300 0.077 0.000 1.141 137 D CA 1.671 55.708 54.000 0.062 0.000 0.848 137 D CB -1.557 39.285 40.800 0.070 0.000 1.102 137 D HN 0.627 nan 8.370 nan 0.000 0.427 138 T N -3.018 111.582 114.554 0.077 0.000 2.864 138 T HA 0.500 4.849 4.350 -0.001 0.000 0.299 138 T C -0.095 174.622 174.700 0.029 0.000 1.166 138 T CA -0.830 61.312 62.100 0.070 0.000 1.007 138 T CB 1.860 70.804 68.868 0.127 0.000 1.219 138 T HN -0.152 nan 8.240 nan 0.000 0.506 139 N N 1.348 120.034 118.700 -0.024 0.000 2.538 139 N HA 0.333 5.073 4.740 -0.001 0.000 0.291 139 N C -0.927 174.509 175.510 -0.124 0.000 1.323 139 N CA -0.137 52.870 53.050 -0.071 0.000 0.934 139 N CB 0.210 38.639 38.487 -0.098 0.000 1.255 139 N HN 0.537 nan 8.380 nan 0.000 0.509 140 L N 0.338 121.533 121.223 -0.046 0.000 2.365 140 L HA 0.478 4.817 4.340 -0.001 0.000 0.273 140 L C 0.082 176.966 176.870 0.023 0.000 1.000 140 L CA -0.661 54.147 54.840 -0.053 0.000 0.819 140 L CB 2.495 44.562 42.059 0.014 0.000 1.284 140 L HN -0.133 nan 8.230 nan 0.000 0.418 141 K N 2.839 123.208 120.400 -0.052 0.000 2.259 141 K HA 0.701 5.021 4.320 -0.001 0.000 0.252 141 K C -1.786 174.760 176.600 -0.090 0.000 0.936 141 K CA -0.705 55.537 56.287 -0.076 0.000 0.810 141 K CB 2.186 34.633 32.500 -0.088 0.000 1.143 141 K HN 0.389 nan 8.250 nan 0.000 0.427 142 L N 2.467 123.614 121.223 -0.126 0.000 2.385 142 L HA 0.519 4.858 4.340 -0.001 0.000 0.273 142 L C -1.480 175.318 176.870 -0.121 0.000 0.990 142 L CA 0.117 54.857 54.840 -0.166 0.000 0.821 142 L CB 2.322 44.242 42.059 -0.232 0.000 1.279 142 L HN 0.671 nan 8.230 nan 0.000 0.412 143 T N 5.147 119.648 114.554 -0.088 0.000 2.848 143 T HA 0.453 4.802 4.350 -0.001 0.000 0.285 143 T C -1.014 173.674 174.700 -0.021 0.000 0.995 143 T CA -0.378 61.691 62.100 -0.051 0.000 0.970 143 T CB 1.517 70.361 68.868 -0.040 0.000 0.976 143 T HN 0.517 nan 8.240 nan 0.000 0.441 144 L N 5.012 126.236 121.223 0.002 0.000 2.315 144 L HA 0.324 4.663 4.340 -0.001 0.000 0.283 144 L C 0.610 177.489 176.870 0.015 0.000 1.089 144 L CA -0.004 54.854 54.840 0.030 0.000 0.833 144 L CB -0.268 41.829 42.059 0.063 0.000 1.170 144 L HN 0.596 nan 8.230 nan 0.000 0.442 145 I N 2.234 122.812 120.570 0.012 0.000 2.429 145 I HA 0.123 4.293 4.170 -0.001 0.000 0.247 145 I C 0.892 177.013 176.117 0.007 0.000 1.099 145 I CA 0.962 62.266 61.300 0.006 0.000 1.422 145 I CB -0.923 37.079 38.000 0.004 0.000 1.112 145 I HN 0.765 nan 8.210 nan 0.000 0.430 146 S N 0.152 115.857 115.700 0.007 0.000 2.579 146 S HA 0.621 5.090 4.470 -0.001 0.000 0.272 146 S C -0.852 173.751 174.600 0.005 0.000 1.141 146 S CA -0.726 57.476 58.200 0.003 0.000 0.843 146 S CB 3.176 66.374 63.200 -0.004 0.000 1.122 146 S HN 0.228 nan 8.310 nan 0.000 0.468 147 E N 0.533 120.734 120.200 0.001 0.000 2.287 147 E HA 0.344 4.694 4.350 -0.001 0.000 0.274 147 E C -2.291 174.295 176.600 -0.023 0.000 0.896 147 E CA -0.339 56.060 56.400 -0.001 0.000 0.788 147 E CB 1.517 31.236 29.700 0.032 0.000 1.244 147 E HN 0.599 nan 8.360 nan 0.000 0.408 148 D N 5.459 125.830 120.400 -0.049 0.000 2.453 148 D HA 0.311 4.950 4.640 -0.001 0.000 0.238 148 D C -0.701 175.516 176.300 -0.137 0.000 1.088 148 D CA -0.435 53.517 54.000 -0.079 0.000 0.854 148 D CB 0.658 41.416 40.800 -0.071 0.000 1.076 148 D HN 0.472 nan 8.370 nan 0.000 0.533 149 I N 3.846 124.338 120.570 -0.131 0.000 2.352 149 I HA 0.210 4.379 4.170 -0.001 0.000 0.290 149 I C 0.918 176.894 176.117 -0.235 0.000 1.036 149 I CA -0.265 60.930 61.300 -0.175 0.000 1.336 149 I CB 0.758 38.690 38.000 -0.114 0.000 1.407 149 I HN 0.037 nan 8.210 nan 0.000 0.497 150 K N 3.074 123.257 120.400 -0.362 0.000 2.316 150 K HA 0.369 4.688 4.320 -0.001 0.000 0.234 150 K C 1.097 177.487 176.600 -0.350 0.000 1.054 150 K CA -0.563 55.495 56.287 -0.382 0.000 0.879 150 K CB 1.484 33.614 32.500 -0.616 0.000 1.252 150 K HN 0.588 nan 8.250 nan 0.000 0.471 151 S N -0.236 115.255 115.700 -0.349 0.000 2.359 151 S HA -0.202 4.267 4.470 -0.001 0.000 0.224 151 S C 1.423 175.615 174.600 -0.681 0.000 1.035 151 S CA 1.309 59.179 58.200 -0.549 0.000 1.018 151 S CB -0.422 62.332 63.200 -0.743 0.000 0.876 151 S HN 0.634 nan 8.310 nan 0.000 0.448 152 Y N 1.133 121.349 120.300 -0.141 0.000 2.481 152 Y HA 0.436 4.985 4.550 -0.001 0.000 0.247 152 Y C 0.281 175.928 175.900 -0.421 0.000 1.151 152 Y CA -1.116 56.821 58.100 -0.273 0.000 1.238 152 Y CB 0.289 38.570 38.460 -0.298 0.000 1.179 152 Y HN 0.553 nan 8.280 nan 0.000 0.524 153 Y N -3.193 116.920 120.300 -0.312 0.000 2.713 153 Y HA 0.764 5.314 4.550 -0.001 0.000 0.335 153 Y C -1.214 174.617 175.900 -0.115 0.000 1.222 153 Y CA -2.104 55.834 58.100 -0.270 0.000 1.061 153 Y CB 1.005 39.381 38.460 -0.141 0.000 1.314 153 Y HN -0.271 nan 8.280 nan 0.000 0.453 154 T N 1.981 116.483 114.554 -0.085 0.000 2.886 154 T HA 0.655 5.005 4.350 -0.001 0.000 0.292 154 T C -1.510 173.209 174.700 0.031 0.000 1.012 154 T CA -0.681 61.332 62.100 -0.145 0.000 0.982 154 T CB 1.785 70.582 68.868 -0.118 0.000 1.018 154 T HN 0.633 nan 8.240 nan 0.000 0.451 155 V N 3.846 123.743 119.914 -0.028 0.000 2.495 155 V HA 0.621 4.740 4.120 -0.001 0.000 0.298 155 V C -0.176 175.860 176.094 -0.096 0.000 1.031 155 V CA -0.892 61.379 62.300 -0.047 0.000 0.871 155 V CB 1.782 33.621 31.823 0.026 0.000 0.988 155 V HN 0.724 nan 8.190 nan 0.000 0.432 156 R N 3.163 123.582 120.500 -0.134 0.000 2.750 156 R HA 0.615 4.954 4.340 -0.001 0.000 0.281 156 R C -1.129 175.124 176.300 -0.079 0.000 0.972 156 R CA -0.821 55.242 56.100 -0.061 0.000 0.912 156 R CB 2.502 32.805 30.300 0.005 0.000 1.187 156 R HN 0.660 nan 8.270 nan 0.000 0.464 157 Q N 2.525 122.301 119.800 -0.039 0.000 2.307 157 Q HA 0.474 4.813 4.340 -0.001 0.000 0.262 157 Q C -0.865 175.135 176.000 0.001 0.000 0.961 157 Q CA -0.428 55.358 55.803 -0.029 0.000 0.882 157 Q CB 1.834 30.560 28.738 -0.020 0.000 1.264 157 Q HN 0.317 nan 8.270 nan 0.000 0.446 158 L N 1.304 122.535 121.223 0.013 0.000 2.341 158 L HA 0.561 4.900 4.340 -0.001 0.000 0.267 158 L C -0.462 176.410 176.870 0.004 0.000 1.009 158 L CA -0.805 54.042 54.840 0.011 0.000 0.819 158 L CB 2.220 44.290 42.059 0.019 0.000 1.323 158 L HN 0.571 nan 8.230 nan 0.000 0.425 159 E N 2.020 122.212 120.200 -0.014 0.000 2.155 159 E HA 0.430 4.779 4.350 -0.001 0.000 0.264 159 E C -1.729 174.861 176.600 -0.018 0.000 0.886 159 E CA -0.791 55.611 56.400 0.003 0.000 0.752 159 E CB 1.908 31.613 29.700 0.007 0.000 1.133 159 E HN 0.360 nan 8.360 nan 0.000 0.414 160 L N 4.246 125.491 121.223 0.038 0.000 2.282 160 L HA 0.454 4.793 4.340 -0.001 0.000 0.288 160 L C -0.888 176.087 176.870 0.175 0.000 1.033 160 L CA -0.103 54.773 54.840 0.060 0.000 0.807 160 L CB 1.437 43.594 42.059 0.164 0.000 1.209 160 L HN 0.642 nan 8.230 nan 0.000 0.423 161 E N 3.745 123.964 120.200 0.032 0.000 2.248 161 E HA 0.238 4.587 4.350 -0.001 0.000 0.267 161 E C -1.177 175.268 176.600 -0.258 0.000 0.877 161 E CA -0.763 55.623 56.400 -0.025 0.000 0.759 161 E CB 1.272 30.959 29.700 -0.022 0.000 1.182 161 E HN 0.614 nan 8.360 nan 0.000 0.418 162 N N 5.411 123.843 118.700 -0.447 0.000 2.415 162 N HA 0.083 4.822 4.740 -0.001 0.000 0.246 162 N C 0.903 176.258 175.510 -0.259 0.000 1.078 162 N CA 0.045 52.728 53.050 -0.612 0.000 0.942 162 N CB 0.722 38.717 38.487 -0.820 0.000 1.140 162 N HN 0.659 nan 8.380 nan 0.000 0.501 163 L N 2.301 123.404 121.223 -0.200 0.000 2.265 163 L HA -0.147 4.193 4.340 -0.001 0.000 0.215 163 L C 1.863 178.682 176.870 -0.084 0.000 1.117 163 L CA 1.000 55.772 54.840 -0.112 0.000 0.782 163 L CB -0.310 41.694 42.059 -0.092 0.000 0.914 163 L HN 0.495 nan 8.230 nan 0.000 0.441 164 T N -1.591 112.903 114.554 -0.099 0.000 2.809 164 T HA -0.117 4.233 4.350 -0.001 0.000 0.260 164 T C 1.907 176.588 174.700 -0.031 0.000 1.039 164 T CA 1.839 63.904 62.100 -0.057 0.000 1.141 164 T CB -0.143 68.692 68.868 -0.055 0.000 0.869 164 T HN 0.519 nan 8.240 nan 0.000 0.437 165 T N -0.958 113.578 114.554 -0.030 0.000 3.037 165 T HA 0.156 4.506 4.350 -0.001 0.000 0.251 165 T C 0.956 175.672 174.700 0.027 0.000 1.079 165 T CA 0.208 62.319 62.100 0.018 0.000 1.067 165 T CB -0.121 68.788 68.868 0.068 0.000 0.948 165 T HN 0.413 nan 8.240 nan 0.000 0.496 166 Q N 0.195 119.996 119.800 0.002 0.000 2.424 166 Q HA -0.175 4.164 4.340 -0.001 0.000 0.234 166 Q C -0.108 175.931 176.000 0.065 0.000 0.748 166 Q CA 0.940 56.753 55.803 0.016 0.000 1.286 166 Q CB -1.643 27.105 28.738 0.017 0.000 1.494 166 Q HN 0.870 nan 8.270 nan 0.000 0.683 167 E N 1.548 121.824 120.200 0.126 0.000 2.338 167 E HA 0.246 4.595 4.350 -0.001 0.000 0.272 167 E C -0.069 176.707 176.600 0.293 0.000 1.029 167 E CA 0.642 57.181 56.400 0.233 0.000 0.872 167 E CB 0.758 30.688 29.700 0.383 0.000 1.015 167 E HN 0.209 nan 8.360 nan 0.000 0.417 168 T N 2.247 116.935 114.554 0.224 0.000 2.887 168 T HA 0.664 5.014 4.350 -0.001 0.000 0.288 168 T C -0.299 174.508 174.700 0.178 0.000 1.021 168 T CA -1.017 61.206 62.100 0.206 0.000 1.000 168 T CB 1.499 70.431 68.868 0.106 0.000 1.034 168 T HN 0.491 nan 8.240 nan 0.000 0.467 169 R N 0.709 121.316 120.500 0.178 0.000 2.725 169 R HA 0.463 4.802 4.340 -0.001 0.000 0.277 169 R C -0.964 175.378 176.300 0.071 0.000 0.987 169 R CA -0.899 55.252 56.100 0.084 0.000 0.901 169 R CB 2.396 32.700 30.300 0.007 0.000 1.207 169 R HN 0.816 nan 8.270 nan 0.000 0.463 170 E N 3.304 123.526 120.200 0.037 0.000 2.229 170 E HA 0.214 4.563 4.350 -0.001 0.000 0.283 170 E C -0.684 175.933 176.600 0.029 0.000 1.030 170 E CA -0.427 55.990 56.400 0.028 0.000 0.836 170 E CB 0.735 30.444 29.700 0.014 0.000 1.068 170 E HN 0.276 nan 8.360 nan 0.000 0.401 171 I N 5.797 126.401 120.570 0.056 0.000 2.465 171 I HA 0.287 4.457 4.170 -0.001 0.000 0.291 171 I C -0.216 175.945 176.117 0.074 0.000 1.014 171 I CA -0.796 60.568 61.300 0.106 0.000 1.093 171 I CB 1.361 39.501 38.000 0.233 0.000 1.267 171 I HN 0.572 nan 8.210 nan 0.000 0.431 172 L N 5.634 126.882 121.223 0.042 0.000 2.282 172 L HA 0.402 4.742 4.340 -0.001 0.000 0.288 172 L C 0.116 176.908 176.870 -0.130 0.000 1.033 172 L CA -0.460 54.298 54.840 -0.137 0.000 0.807 172 L CB 1.100 43.020 42.059 -0.232 0.000 1.209 172 L HN 0.525 nan 8.230 nan 0.000 0.423 173 H N 3.962 122.829 119.070 -0.338 0.000 2.541 173 H HA 0.348 4.904 4.556 -0.001 0.000 0.316 173 H C -1.442 173.665 175.328 -0.369 0.000 1.043 173 H CA -0.684 55.242 56.048 -0.202 0.000 1.232 173 H CB 0.958 30.641 29.762 -0.131 0.000 1.406 173 H HN 0.377 nan 8.280 nan 0.000 0.469 174 F N 4.553 124.440 119.950 -0.106 0.000 2.325 174 F HA 0.164 4.690 4.527 -0.001 0.000 0.369 174 F C 0.301 176.151 175.800 0.084 0.000 1.095 174 F CA -0.539 57.463 58.000 0.003 0.000 1.082 174 F CB 0.586 39.478 39.000 -0.181 0.000 1.289 174 F HN 0.555 nan 8.300 nan 0.000 0.462 175 H N 3.650 122.745 119.070 0.042 0.000 2.623 175 H HA 0.205 4.761 4.556 -0.001 0.000 0.299 175 H C -1.268 174.113 175.328 0.088 0.000 1.052 175 H CA -0.892 55.093 56.048 -0.105 0.000 1.231 175 H CB 0.688 30.210 29.762 -0.400 0.000 1.389 175 H HN 0.603 nan 8.280 nan 0.000 0.469 176 Y N 4.979 125.289 120.300 0.018 0.000 2.452 176 Y HA 0.014 4.564 4.550 -0.001 0.000 0.348 176 Y C 1.149 176.973 175.900 -0.126 0.000 0.985 176 Y CA 0.010 57.946 58.100 -0.273 0.000 1.214 176 Y CB 0.927 39.041 38.460 -0.576 0.000 1.136 176 Y HN 0.712 nan 8.280 nan 0.000 0.523 177 T N -0.721 113.685 114.554 -0.247 0.000 3.086 177 T HA 0.014 4.363 4.350 -0.001 0.000 0.250 177 T C 0.896 175.601 174.700 0.009 0.000 1.074 177 T CA 0.656 62.620 62.100 -0.226 0.000 0.988 177 T CB -0.026 68.618 68.868 -0.372 0.000 0.988 177 T HN 0.578 nan 8.240 nan 0.000 0.530 178 T N 0.988 115.639 114.554 0.161 0.000 3.487 178 T HA 0.261 4.610 4.350 -0.001 0.000 0.287 178 T C -1.440 173.500 174.700 0.401 0.000 1.004 178 T CA -0.735 61.512 62.100 0.245 0.000 0.977 178 T CB -0.405 68.598 68.868 0.225 0.000 1.180 178 T HN 0.481 nan 8.240 nan 0.000 0.490 179 W N 5.435 126.856 121.300 0.202 0.000 2.282 179 W HA 0.451 5.110 4.660 -0.001 0.000 0.322 179 W C -2.742 173.755 176.519 -0.037 0.000 1.011 179 W CA -3.389 53.947 57.345 -0.015 0.000 1.392 179 W CB 1.055 30.385 29.460 -0.217 0.000 1.215 179 W HN 0.206 nan 8.180 nan 0.000 0.394 180 P HA -0.066 nan 4.420 nan 0.000 0.268 180 P C -0.090 177.291 177.300 0.134 0.000 1.205 180 P CA 0.193 63.408 63.100 0.192 0.000 0.771 180 P CB 1.128 32.912 31.700 0.140 0.000 0.858 181 D N 2.090 122.528 120.400 0.064 0.000 2.493 181 D HA -0.022 4.617 4.640 -0.001 0.000 0.240 181 D C 0.282 176.646 176.300 0.107 0.000 1.142 181 D CA 0.253 54.236 54.000 -0.029 0.000 0.872 181 D CB -0.455 40.371 40.800 0.044 0.000 1.173 181 D HN 0.283 nan 8.370 nan 0.000 0.467 182 F N 0.095 120.013 119.950 -0.054 0.000 3.034 182 F HA -0.190 4.336 4.527 -0.001 0.000 0.286 182 F C 0.998 176.790 175.800 -0.012 0.000 0.804 182 F CA 1.057 59.032 58.000 -0.042 0.000 1.161 182 F CB -1.477 37.502 39.000 -0.034 0.000 1.317 182 F HN 0.393 nan 8.300 nan 0.000 0.453 183 G N -0.915 107.971 108.800 0.144 0.000 3.251 183 G HA2 0.797 4.757 3.960 -0.001 0.000 0.248 183 G HA3 0.797 4.757 3.960 -0.001 0.000 0.248 183 G C -0.682 174.313 174.900 0.159 0.000 1.320 183 G CA -0.052 45.122 45.100 0.123 0.000 0.982 183 G HN 0.724 nan 8.290 nan 0.000 0.575 184 V N -3.313 116.546 119.914 -0.090 0.000 3.102 184 V HA 0.798 4.917 4.120 -0.001 0.000 0.312 184 V C -2.884 172.614 176.094 -0.993 0.000 1.135 184 V CA -2.467 59.481 62.300 -0.587 0.000 1.022 184 V CB 1.623 33.060 31.823 -0.643 0.000 1.056 184 V HN 0.533 nan 8.190 nan 0.000 0.436 185 P HA 0.194 nan 4.420 nan 0.000 0.271 185 P C 0.453 177.392 177.300 -0.602 0.000 1.233 185 P CA 0.219 62.574 63.100 -1.241 0.000 0.789 185 P CB 0.464 31.308 31.700 -1.427 0.000 0.951 186 E N 0.410 120.410 120.200 -0.334 0.000 2.204 186 E HA -0.096 4.253 4.350 -0.001 0.000 0.195 186 E C 0.052 176.552 176.600 -0.166 0.000 0.990 186 E CA 1.033 57.298 56.400 -0.226 0.000 0.821 186 E CB -0.185 29.352 29.700 -0.273 0.000 0.750 186 E HN 0.364 nan 8.360 nan 0.000 0.477 187 S N -2.798 112.821 115.700 -0.133 0.000 2.578 187 S HA 0.333 4.802 4.470 -0.001 0.000 0.272 187 S C -2.581 172.086 174.600 0.111 0.000 1.145 187 S CA -1.206 56.992 58.200 -0.003 0.000 0.835 187 S CB 1.572 64.732 63.200 -0.066 0.000 1.104 187 S HN -0.191 nan 8.310 nan 0.000 0.458 188 P HA 0.025 nan 4.420 nan 0.000 0.217 188 P C 1.670 178.974 177.300 0.007 0.000 1.150 188 P CA 2.098 65.165 63.100 -0.054 0.000 0.832 188 P CB -0.155 31.405 31.700 -0.233 0.000 0.787 189 A N 0.223 123.031 122.820 -0.020 0.000 1.883 189 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 189 A C 2.410 179.955 177.584 -0.064 0.000 1.186 189 A CA 2.613 54.622 52.037 -0.046 0.000 0.624 189 A CB -1.697 17.297 19.000 -0.012 0.000 0.822 189 A HN 0.340 nan 8.150 nan 0.000 0.444 190 S N -1.006 114.664 115.700 -0.051 0.000 2.368 190 S HA -0.193 4.277 4.470 -0.001 0.000 0.225 190 S C 1.874 176.509 174.600 0.058 0.000 1.030 190 S CA 1.497 59.668 58.200 -0.048 0.000 0.999 190 S CB -0.841 62.213 63.200 -0.242 0.000 0.844 190 S HN 0.597 nan 8.310 nan 0.000 0.459 191 F N 2.577 122.507 119.950 -0.033 0.000 2.102 191 F HA 0.059 4.586 4.527 -0.001 0.000 0.298 191 F C 1.971 177.717 175.800 -0.090 0.000 1.105 191 F CA 1.284 59.270 58.000 -0.023 0.000 1.239 191 F CB -0.419 38.575 39.000 -0.009 0.000 0.991 191 F HN 0.138 nan 8.300 nan 0.000 0.474 192 L N 0.243 121.306 121.223 -0.267 0.000 2.046 192 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 192 L C 2.270 178.602 176.870 -0.896 0.000 1.077 192 L CA 1.724 56.107 54.840 -0.761 0.000 0.747 192 L CB -0.964 40.661 42.059 -0.723 0.000 0.896 192 L HN 0.258 nan 8.230 nan 0.000 0.432 193 N N 0.221 118.643 118.700 -0.463 0.000 2.120 193 N HA -0.267 4.472 4.740 -0.001 0.000 0.188 193 N C 1.754 177.099 175.510 -0.275 0.000 1.024 193 N CA 1.360 54.245 53.050 -0.275 0.000 0.852 193 N CB -0.211 38.209 38.487 -0.113 0.000 1.003 193 N HN 0.226 nan 8.380 nan 0.000 0.424 194 F N 0.495 120.154 119.950 -0.485 0.000 2.075 194 F HA -0.072 4.455 4.527 -0.001 0.000 0.297 194 F C 2.025 177.580 175.800 -0.409 0.000 1.113 194 F CA 1.031 58.723 58.000 -0.514 0.000 1.218 194 F CB -0.756 38.052 39.000 -0.320 0.000 0.984 194 F HN 0.156 nan 8.300 nan 0.000 0.472 195 L N -0.015 120.941 121.223 -0.445 0.000 2.042 195 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 195 L C 2.211 178.926 176.870 -0.259 0.000 1.076 195 L CA 1.918 56.492 54.840 -0.443 0.000 0.749 195 L CB -1.180 40.473 42.059 -0.677 0.000 0.893 195 L HN 0.266 nan 8.230 nan 0.000 0.432 196 F N -0.728 119.025 119.950 -0.328 0.000 2.234 196 F HA -0.222 4.305 4.527 -0.001 0.000 0.299 196 F C 2.451 178.094 175.800 -0.261 0.000 1.087 196 F CA 0.626 58.470 58.000 -0.259 0.000 1.340 196 F CB -0.150 38.710 39.000 -0.233 0.000 1.031 196 F HN 0.110 nan 8.300 nan 0.000 0.500 197 K N 0.908 121.224 120.400 -0.140 0.000 2.057 197 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 197 K C 1.753 178.118 176.600 -0.392 0.000 1.050 197 K CA 1.036 57.218 56.287 -0.174 0.000 0.935 197 K CB -0.578 31.825 32.500 -0.162 0.000 0.715 197 K HN 0.014 nan 8.250 nan 0.000 0.439 198 V N 0.965 120.418 119.914 -0.768 0.000 2.295 198 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 198 V C 2.331 178.178 176.094 -0.413 0.000 1.049 198 V CA 2.025 63.697 62.300 -1.047 0.000 1.024 198 V CB -0.452 30.849 31.823 -0.871 0.000 0.648 198 V HN 0.305 nan 8.190 nan 0.000 0.447 199 R N -0.012 120.354 120.500 -0.223 0.000 2.073 199 R HA -0.179 4.160 4.340 -0.001 0.000 0.234 199 R C 2.295 178.550 176.300 -0.074 0.000 1.134 199 R CA 1.801 57.841 56.100 -0.101 0.000 0.952 199 R CB -0.368 29.905 30.300 -0.045 0.000 0.850 199 R HN 0.623 nan 8.270 nan 0.000 0.433 200 E N 0.391 120.549 120.200 -0.071 0.000 2.204 200 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 200 E C 1.906 178.510 176.600 0.006 0.000 0.990 200 E CA 1.443 57.823 56.400 -0.033 0.000 0.821 200 E CB -0.020 29.668 29.700 -0.021 0.000 0.750 200 E HN 0.351 nan 8.360 nan 0.000 0.477 201 S N -0.682 115.029 115.700 0.018 0.000 2.489 201 S HA 0.054 4.523 4.470 -0.001 0.000 0.228 201 S C 1.736 176.373 174.600 0.062 0.000 0.995 201 S CA 0.589 58.843 58.200 0.091 0.000 0.934 201 S CB 0.226 63.581 63.200 0.258 0.000 0.771 201 S HN 0.388 nan 8.310 nan 0.000 0.522 202 G N 0.417 109.240 108.800 0.038 0.000 2.175 202 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.244 202 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.244 202 G C 0.918 175.863 174.900 0.075 0.000 0.982 202 G CA 0.410 45.556 45.100 0.076 0.000 0.641 202 G HN 0.590 nan 8.290 nan 0.000 0.527 203 S N -0.282 115.428 115.700 0.017 0.000 2.469 203 S HA 0.112 4.582 4.470 -0.001 0.000 0.238 203 S C 1.867 176.482 174.600 0.025 0.000 0.998 203 S CA 1.187 59.393 58.200 0.009 0.000 0.957 203 S CB -0.088 63.161 63.200 0.082 0.000 0.764 203 S HN 0.535 nan 8.310 nan 0.000 0.514 204 L N 0.516 121.746 121.223 0.012 0.000 2.728 204 L HA 0.272 4.612 4.340 -0.001 0.000 0.238 204 L C 0.838 177.692 176.870 -0.027 0.000 1.143 204 L CA -0.208 54.621 54.840 -0.019 0.000 0.937 204 L CB 0.223 42.265 42.059 -0.028 0.000 1.225 204 L HN 0.098 nan 8.230 nan 0.000 0.507 205 S N 1.258 116.979 115.700 0.034 0.000 2.580 205 S HA 0.221 4.690 4.470 -0.001 0.000 0.274 205 S C -1.160 173.434 174.600 -0.010 0.000 1.329 205 S CA -1.183 57.027 58.200 0.016 0.000 1.036 205 S CB 0.900 64.132 63.200 0.054 0.000 0.919 205 S HN 0.026 nan 8.310 nan 0.000 0.515 206 P HA -0.055 nan 4.420 nan 0.000 0.228 206 P C 0.379 177.618 177.300 -0.101 0.000 1.151 206 P CA 0.844 63.901 63.100 -0.073 0.000 0.770 206 P CB 0.006 31.662 31.700 -0.073 0.000 0.786 207 E N -1.360 118.748 120.200 -0.153 0.000 2.418 207 E HA -0.075 4.275 4.350 -0.001 0.000 0.197 207 E C 0.593 176.908 176.600 -0.475 0.000 1.026 207 E CA 0.575 56.794 56.400 -0.301 0.000 0.862 207 E CB -0.151 29.325 29.700 -0.373 0.000 0.799 207 E HN 0.533 nan 8.360 nan 0.000 0.518 208 H N -1.158 117.881 119.070 -0.051 0.000 2.834 208 H HA 0.363 4.918 4.556 -0.001 0.000 0.369 208 H C 0.420 175.709 175.328 -0.066 0.000 1.174 208 H CA -0.653 55.362 56.048 -0.055 0.000 1.165 208 H CB 1.218 30.958 29.762 -0.037 0.000 1.820 208 H HN 0.065 nan 8.280 nan 0.000 0.558 209 G N 0.761 109.602 108.800 0.067 0.000 2.667 209 G HA2 0.196 4.155 3.960 -0.001 0.000 0.250 209 G HA3 0.196 4.155 3.960 -0.001 0.000 0.250 209 G C -2.415 172.479 174.900 -0.010 0.000 1.212 209 G CA -0.872 44.224 45.100 -0.007 0.000 0.874 209 G HN 0.284 nan 8.290 nan 0.000 0.561 210 P HA 0.082 nan 4.420 nan 0.000 0.266 210 P C 0.316 177.606 177.300 -0.018 0.000 1.195 210 P CA -0.359 62.708 63.100 -0.054 0.000 0.768 210 P CB 0.848 32.512 31.700 -0.060 0.000 0.838 211 V N 4.909 124.830 119.914 0.012 0.000 2.843 211 V HA 0.043 4.162 4.120 -0.001 0.000 0.305 211 V C -0.203 175.939 176.094 0.081 0.000 1.065 211 V CA 0.030 62.373 62.300 0.072 0.000 1.116 211 V CB 0.785 32.692 31.823 0.140 0.000 0.968 211 V HN 0.155 nan 8.190 nan 0.000 0.487 212 V N 7.209 127.157 119.914 0.058 0.000 2.370 212 V HA 0.414 4.534 4.120 -0.001 0.000 0.279 212 V C -0.111 176.047 176.094 0.107 0.000 1.029 212 V CA -0.308 62.011 62.300 0.031 0.000 0.870 212 V CB 1.469 33.223 31.823 -0.116 0.000 0.984 212 V HN 0.690 nan 8.190 nan 0.000 0.451 213 V N 5.620 125.595 119.914 0.102 0.000 2.555 213 V HA 0.717 4.837 4.120 -0.001 0.000 0.302 213 V C -0.516 175.629 176.094 0.085 0.000 1.038 213 V CA -0.570 61.751 62.300 0.035 0.000 0.887 213 V CB 1.733 33.564 31.823 0.013 0.000 0.991 213 V HN 1.187 nan 8.190 nan 0.000 0.434 214 H N 1.797 120.844 119.070 -0.039 0.000 3.042 214 H HA 0.805 5.360 4.556 -0.001 0.000 0.346 214 H C -0.395 174.881 175.328 -0.086 0.000 1.294 214 H CA -0.314 55.706 56.048 -0.047 0.000 1.141 214 H CB 1.224 30.983 29.762 -0.005 0.000 1.872 214 H HN 0.766 nan 8.280 nan 0.000 0.541 215 C N -0.107 119.189 119.300 -0.007 0.000 4.334 215 C HA 0.648 5.108 4.460 -0.001 0.000 0.217 215 C C 1.882 176.945 174.990 0.120 0.000 3.698 215 C CA 0.271 59.237 59.018 -0.086 0.000 1.802 215 C CB 0.899 28.479 27.740 -0.267 0.000 4.505 215 C HN 0.832 nan 8.230 nan 0.000 0.490 216 S N 0.270 115.993 115.700 0.038 0.000 2.371 216 S HA 0.216 4.685 4.470 -0.001 0.000 0.219 216 S C 1.825 176.558 174.600 0.222 0.000 1.040 216 S CA 1.341 59.626 58.200 0.140 0.000 0.958 216 S CB -0.643 62.648 63.200 0.153 0.000 0.860 216 S HN 1.041 nan 8.310 nan 0.000 0.487 217 A N -0.381 122.532 122.820 0.155 0.000 2.147 217 A HA 0.523 4.842 4.320 -0.001 0.000 0.211 217 A C 1.533 179.156 177.584 0.065 0.000 1.160 217 A CA 0.870 53.020 52.037 0.188 0.000 0.781 217 A CB -0.731 18.241 19.000 -0.046 0.000 0.842 217 A HN 1.373 nan 8.150 nan 0.000 0.475 218 G N -0.169 108.635 108.800 0.007 0.000 2.182 218 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.248 218 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.248 218 G C 0.621 175.495 174.900 -0.044 0.000 1.042 218 G CA 0.852 45.948 45.100 -0.006 0.000 0.775 218 G HN 1.341 nan 8.290 nan 0.000 0.501 219 I N -5.051 115.465 120.570 -0.090 0.000 4.547 219 I HA 0.440 4.609 4.170 -0.001 0.000 0.303 219 I C 1.945 177.995 176.117 -0.112 0.000 1.188 219 I CA 0.848 62.102 61.300 -0.078 0.000 1.320 219 I CB -0.431 37.537 38.000 -0.054 0.000 1.495 219 I HN 0.060 nan 8.210 nan 0.000 0.462 220 G N 1.806 110.482 108.800 -0.207 0.000 2.547 220 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.214 220 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.214 220 G C 1.660 176.382 174.900 -0.297 0.000 1.254 220 G CA 0.702 45.653 45.100 -0.247 0.000 0.817 220 G HN 0.223 nan 8.290 nan 0.000 0.551 221 R N 0.269 120.459 120.500 -0.518 0.000 2.075 221 R HA 0.021 4.360 4.340 -0.001 0.000 0.232 221 R C 3.049 179.015 176.300 -0.556 0.000 1.126 221 R CA 1.328 56.892 56.100 -0.893 0.000 0.963 221 R CB -0.335 29.096 30.300 -1.449 0.000 0.858 221 R HN 0.292 nan 8.270 nan 0.000 0.435 222 S N -0.022 115.471 115.700 -0.345 0.000 2.368 222 S HA -0.113 4.357 4.470 -0.001 0.000 0.225 222 S C 1.999 176.585 174.600 -0.023 0.000 1.030 222 S CA 1.358 59.469 58.200 -0.149 0.000 0.999 222 S CB -0.393 62.741 63.200 -0.110 0.000 0.844 222 S HN 0.627 nan 8.310 nan 0.000 0.459 223 G N 1.157 109.926 108.800 -0.051 0.000 2.408 223 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.217 223 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.217 223 G C 1.448 176.373 174.900 0.042 0.000 1.150 223 G CA 1.430 46.529 45.100 -0.001 0.000 0.776 223 G HN 0.486 nan 8.290 nan 0.000 0.542 224 T N 0.782 115.374 114.554 0.063 0.000 2.708 224 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 224 T C 1.924 176.765 174.700 0.234 0.000 1.037 224 T CA 1.150 63.338 62.100 0.147 0.000 1.146 224 T CB -0.322 68.700 68.868 0.258 0.000 0.865 224 T HN 0.249 nan 8.240 nan 0.000 0.435 225 F N 1.496 121.580 119.950 0.224 0.000 2.069 225 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 225 F C 2.440 178.338 175.800 0.163 0.000 1.113 225 F CA 1.038 59.269 58.000 0.385 0.000 1.214 225 F CB -0.721 38.461 39.000 0.304 0.000 0.978 225 F HN 0.164 nan 8.300 nan 0.000 0.474 226 C N 0.042 119.371 119.300 0.049 0.000 2.440 226 C HA -0.094 4.365 4.460 -0.001 0.000 0.278 226 C C 2.637 177.482 174.990 -0.242 0.000 1.295 226 C CA 0.727 59.534 59.018 -0.352 0.000 1.738 226 C CB -1.440 25.953 27.740 -0.579 0.000 1.987 226 C HN 0.647 nan 8.230 nan 0.000 0.492 227 L N 1.938 123.109 121.223 -0.086 0.000 2.056 227 L HA -0.007 4.332 4.340 -0.001 0.000 0.207 227 L C 2.564 179.414 176.870 -0.034 0.000 1.078 227 L CA 2.308 57.130 54.840 -0.030 0.000 0.749 227 L CB -0.937 41.134 42.059 0.020 0.000 0.901 227 L HN 0.254 nan 8.230 nan 0.000 0.433 228 A N -0.772 122.028 122.820 -0.035 0.000 1.877 228 A HA -0.271 4.048 4.320 -0.001 0.000 0.216 228 A C 2.097 179.662 177.584 -0.031 0.000 1.186 228 A CA 1.843 53.863 52.037 -0.029 0.000 0.620 228 A CB -1.041 17.974 19.000 0.025 0.000 0.822 228 A HN 0.571 nan 8.150 nan 0.000 0.443 229 D N -1.163 119.178 120.400 -0.100 0.000 2.097 229 D HA -0.117 4.522 4.640 -0.001 0.000 0.195 229 D C 1.936 178.253 176.300 0.027 0.000 0.989 229 D CA 2.017 55.969 54.000 -0.080 0.000 0.827 229 D CB -0.189 40.514 40.800 -0.161 0.000 0.966 229 D HN 0.331 nan 8.370 nan 0.000 0.456 230 T N -1.040 113.549 114.554 0.058 0.000 2.746 230 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 230 T C 2.154 176.874 174.700 0.034 0.000 1.039 230 T CA 1.244 63.401 62.100 0.095 0.000 1.142 230 T CB -0.579 68.359 68.868 0.117 0.000 0.866 230 T HN 0.303 nan 8.240 nan 0.000 0.444 231 C N 0.861 120.161 119.300 0.001 0.000 2.425 231 C HA 0.100 4.559 4.460 -0.001 0.000 0.277 231 C C 2.675 177.643 174.990 -0.037 0.000 1.280 231 C CA 0.272 59.271 59.018 -0.031 0.000 1.744 231 C CB -1.344 26.356 27.740 -0.067 0.000 1.989 231 C HN 0.518 nan 8.230 nan 0.000 0.491 232 L N -0.300 120.912 121.223 -0.017 0.000 2.093 232 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 232 L C 2.504 179.371 176.870 -0.005 0.000 1.085 232 L CA 0.940 55.779 54.840 -0.001 0.000 0.755 232 L CB -0.517 41.569 42.059 0.044 0.000 0.904 232 L HN 0.264 nan 8.230 nan 0.000 0.435 233 L N -0.436 120.788 121.223 0.003 0.000 2.017 233 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 233 L C 2.349 179.207 176.870 -0.020 0.000 1.073 233 L CA 1.745 56.583 54.840 -0.004 0.000 0.745 233 L CB -0.663 41.402 42.059 0.010 0.000 0.894 233 L HN 0.150 nan 8.230 nan 0.000 0.432 234 L N -1.869 119.342 121.223 -0.020 0.000 2.083 234 L HA -0.257 4.083 4.340 -0.001 0.000 0.209 234 L C 2.508 179.340 176.870 -0.063 0.000 1.083 234 L CA 1.239 56.059 54.840 -0.033 0.000 0.752 234 L CB -0.419 41.624 42.059 -0.027 0.000 0.899 234 L HN 0.304 nan 8.230 nan 0.000 0.433 235 M N -0.766 118.788 119.600 -0.077 0.000 2.229 235 M HA -0.211 4.269 4.480 -0.001 0.000 0.264 235 M C 1.700 177.933 176.300 -0.113 0.000 1.063 235 M CA 1.596 56.825 55.300 -0.119 0.000 1.114 235 M CB -0.456 32.068 32.600 -0.126 0.000 1.387 235 M HN 0.161 nan 8.290 nan 0.000 0.420 236 D N 0.358 120.714 120.400 -0.073 0.000 2.277 236 D HA -0.110 4.530 4.640 -0.001 0.000 0.208 236 D C 1.921 178.186 176.300 -0.058 0.000 0.962 236 D CA 0.991 54.953 54.000 -0.062 0.000 0.865 236 D CB 0.217 40.992 40.800 -0.042 0.000 0.939 236 D HN 0.202 nan 8.370 nan 0.000 0.510 237 K N -0.545 119.822 120.400 -0.055 0.000 2.202 237 K HA 0.096 4.416 4.320 -0.001 0.000 0.201 237 K C 0.476 177.046 176.600 -0.050 0.000 1.051 237 K CA -0.077 56.183 56.287 -0.045 0.000 0.977 237 K CB 0.364 32.843 32.500 -0.034 0.000 0.792 237 K HN -0.055 nan 8.250 nan 0.000 0.469 238 R N 1.394 121.854 120.500 -0.066 0.000 2.641 238 R HA 0.052 4.392 4.340 -0.001 0.000 0.269 238 R C 1.113 177.363 176.300 -0.082 0.000 1.074 238 R CA -0.271 55.788 56.100 -0.068 0.000 1.133 238 R CB 0.613 30.865 30.300 -0.080 0.000 1.029 238 R HN 0.035 nan 8.270 nan 0.000 0.488 239 K N 0.879 121.246 120.400 -0.054 0.000 2.097 239 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 239 K C 0.362 176.921 176.600 -0.068 0.000 1.050 239 K CA 1.199 57.464 56.287 -0.037 0.000 0.938 239 K CB -0.048 32.451 32.500 -0.001 0.000 0.718 239 K HN 0.491 nan 8.250 nan 0.000 0.442 240 D N 0.977 121.319 120.400 -0.097 0.000 2.438 240 D HA 0.131 4.770 4.640 -0.001 0.000 0.257 240 D C -1.848 174.278 176.300 -0.290 0.000 1.148 240 D CA -2.517 51.385 54.000 -0.163 0.000 0.902 240 D CB 1.436 42.237 40.800 0.003 0.000 1.062 240 D HN -0.174 nan 8.370 nan 0.000 0.518 241 P HA -0.169 nan 4.420 nan 0.000 0.219 241 P C 1.087 178.207 177.300 -0.300 0.000 1.146 241 P CA 0.785 63.636 63.100 -0.415 0.000 0.808 241 P CB 0.112 31.498 31.700 -0.523 0.000 0.779 242 S N -0.287 115.240 115.700 -0.289 0.000 2.603 242 S HA -0.042 4.427 4.470 -0.001 0.000 0.229 242 S C 1.851 176.425 174.600 -0.043 0.000 0.972 242 S CA 0.859 59.003 58.200 -0.092 0.000 0.935 242 S CB -1.284 61.947 63.200 0.050 0.000 0.769 242 S HN 0.297 nan 8.310 nan 0.000 0.536 243 S N 0.445 116.108 115.700 -0.060 0.000 2.562 243 S HA 0.203 4.673 4.470 -0.001 0.000 0.221 243 S C 0.478 175.062 174.600 -0.027 0.000 0.975 243 S CA -0.329 57.857 58.200 -0.023 0.000 0.918 243 S CB -0.566 62.623 63.200 -0.018 0.000 0.772 243 S HN 0.285 nan 8.310 nan 0.000 0.531 244 V N 3.476 123.356 119.914 -0.056 0.000 2.493 244 V HA 0.129 4.249 4.120 -0.001 0.000 0.292 244 V C 0.218 176.296 176.094 -0.027 0.000 1.016 244 V CA 0.102 62.372 62.300 -0.051 0.000 1.097 244 V CB 0.456 32.225 31.823 -0.090 0.000 0.947 244 V HN 0.402 nan 8.190 nan 0.000 0.479 245 D N 4.826 125.227 120.400 0.002 0.000 2.467 245 D HA 0.174 4.813 4.640 -0.001 0.000 0.220 245 D C 0.920 177.248 176.300 0.046 0.000 1.103 245 D CA -0.287 53.734 54.000 0.034 0.000 0.886 245 D CB 1.008 41.833 40.800 0.041 0.000 1.025 245 D HN 0.531 nan 8.370 nan 0.000 0.514 246 I N 3.603 124.205 120.570 0.053 0.000 2.264 246 I HA -0.254 3.915 4.170 -0.001 0.000 0.248 246 I C 2.145 178.337 176.117 0.125 0.000 1.111 246 I CA 1.207 62.553 61.300 0.077 0.000 1.382 246 I CB 0.211 38.277 38.000 0.111 0.000 1.060 246 I HN 0.299 nan 8.210 nan 0.000 0.418 247 K N 1.085 121.571 120.400 0.143 0.000 2.057 247 K HA -0.271 4.048 4.320 -0.001 0.000 0.206 247 K C 2.305 178.969 176.600 0.107 0.000 1.050 247 K CA 1.697 58.067 56.287 0.138 0.000 0.935 247 K CB -0.179 32.398 32.500 0.128 0.000 0.715 247 K HN 0.206 nan 8.250 nan 0.000 0.439 248 K N 0.361 120.814 120.400 0.088 0.000 2.057 248 K HA -0.102 4.217 4.320 -0.001 0.000 0.207 248 K C 1.861 178.512 176.600 0.086 0.000 1.049 248 K CA 1.388 57.720 56.287 0.076 0.000 0.931 248 K CB 0.060 32.596 32.500 0.061 0.000 0.714 248 K HN 0.031 nan 8.250 nan 0.000 0.440 249 V N 1.553 121.518 119.914 0.084 0.000 2.343 249 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 249 V C 2.264 178.428 176.094 0.116 0.000 1.051 249 V CA 1.453 63.809 62.300 0.093 0.000 1.036 249 V CB -0.441 31.423 31.823 0.069 0.000 0.654 249 V HN 0.357 nan 8.190 nan 0.000 0.451 250 L N -0.411 120.882 121.223 0.117 0.000 2.046 250 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 250 L C 2.150 179.105 176.870 0.142 0.000 1.077 250 L CA 1.788 56.708 54.840 0.133 0.000 0.747 250 L CB -0.550 41.598 42.059 0.147 0.000 0.896 250 L HN 0.200 nan 8.230 nan 0.000 0.432 251 L N -0.694 120.603 121.223 0.123 0.000 2.141 251 L HA -0.197 4.142 4.340 -0.001 0.000 0.209 251 L C 2.556 179.502 176.870 0.127 0.000 1.094 251 L CA 1.481 56.388 54.840 0.111 0.000 0.763 251 L CB -0.498 41.609 42.059 0.080 0.000 0.908 251 L HN 0.444 nan 8.230 nan 0.000 0.437 252 E N 0.416 120.699 120.200 0.140 0.000 2.051 252 E HA -0.240 4.109 4.350 -0.001 0.000 0.192 252 E C 2.331 179.102 176.600 0.285 0.000 0.991 252 E CA 1.229 57.732 56.400 0.172 0.000 0.799 252 E CB -0.006 29.805 29.700 0.184 0.000 0.748 252 E HN 0.437 nan 8.360 nan 0.000 0.449 253 M N -0.062 119.718 119.600 0.299 0.000 2.159 253 M HA -0.112 4.368 4.480 -0.001 0.000 0.263 253 M C 2.268 178.798 176.300 0.383 0.000 1.063 253 M CA 1.271 56.805 55.300 0.390 0.000 1.110 253 M CB -0.201 32.534 32.600 0.226 0.000 1.374 253 M HN -0.011 nan 8.290 nan 0.000 0.411 254 R N 0.441 121.102 120.500 0.268 0.000 2.328 254 R HA -0.061 4.279 4.340 -0.001 0.000 0.207 254 R C 1.744 178.262 176.300 0.364 0.000 1.056 254 R CA 0.701 56.969 56.100 0.279 0.000 1.016 254 R CB -0.120 30.304 30.300 0.207 0.000 0.872 254 R HN 0.423 nan 8.270 nan 0.000 0.471 255 K N -0.570 119.960 120.400 0.217 0.000 2.288 255 K HA -0.047 4.272 4.320 -0.001 0.000 0.201 255 K C 1.022 177.665 176.600 0.072 0.000 1.048 255 K CA 0.952 57.306 56.287 0.112 0.000 0.956 255 K CB 0.166 32.507 32.500 -0.264 0.000 0.746 255 K HN 0.111 nan 8.250 nan 0.000 0.461 256 F N 0.154 120.360 119.950 0.427 0.000 2.582 256 F HA 0.185 4.712 4.527 -0.000 0.000 0.290 256 F C 0.820 176.783 175.800 0.271 0.000 1.115 256 F CA 0.002 58.208 58.000 0.343 0.000 1.445 256 F CB 0.481 39.602 39.000 0.201 0.000 1.126 256 F HN -0.213 nan 8.300 nan 0.000 0.574 257 R N 0.871 121.590 120.500 0.364 0.000 2.536 257 R HA 0.366 4.705 4.340 -0.001 0.000 0.269 257 R C -0.795 175.503 176.300 -0.003 0.000 1.113 257 R CA -0.681 55.404 56.100 -0.025 0.000 0.948 257 R CB 1.357 31.664 30.300 0.011 0.000 1.237 257 R HN 0.103 nan 8.270 nan 0.000 0.441 258 M N 2.056 121.488 119.600 -0.279 0.000 2.245 258 M HA 0.350 4.830 4.480 -0.001 0.000 0.330 258 M C 0.938 177.246 176.300 0.013 0.000 1.098 258 M CA 1.294 56.572 55.300 -0.036 0.000 1.172 258 M CB 0.652 33.187 32.600 -0.108 0.000 1.467 258 M HN 0.811 nan 8.290 nan 0.000 0.454 259 G N 2.209 111.051 108.800 0.070 0.000 2.187 259 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.261 259 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.261 259 G C -0.043 174.905 174.900 0.081 0.000 1.000 259 G CA 0.243 45.386 45.100 0.072 0.000 0.718 259 G HN 0.788 nan 8.290 nan 0.000 0.519 260 L N 0.364 121.641 121.223 0.089 0.000 2.584 260 L HA 0.339 4.678 4.340 -0.001 0.000 0.272 260 L C 1.331 178.277 176.870 0.126 0.000 1.195 260 L CA 0.202 55.091 54.840 0.082 0.000 0.920 260 L CB 0.046 42.161 42.059 0.094 0.000 1.173 260 L HN 0.349 nan 8.230 nan 0.000 0.489 261 I N 3.189 123.811 120.570 0.086 0.000 7.870 261 I HA -0.225 3.944 4.170 -0.001 0.000 0.126 261 I C 0.570 176.799 176.117 0.185 0.000 1.847 261 I CA 0.122 61.484 61.300 0.102 0.000 2.037 261 I CB -0.207 37.887 38.000 0.156 0.000 3.728 261 I HN 0.821 nan 8.210 nan 0.000 0.169 262 Q N 3.076 122.919 119.800 0.072 0.000 2.319 262 Q HA 0.149 4.489 4.340 -0.001 0.000 0.202 262 Q C 0.741 176.814 176.000 0.122 0.000 0.896 262 Q CA 1.144 57.053 55.803 0.176 0.000 0.942 262 Q CB 1.109 29.899 28.738 0.087 0.000 1.083 262 Q HN 0.859 nan 8.270 nan 0.000 0.510 263 T N -5.609 108.790 114.554 -0.259 0.000 2.868 263 T HA 0.613 4.962 4.350 -0.001 0.000 0.306 263 T C 0.640 174.816 174.700 -0.872 0.000 1.224 263 T CA -0.194 61.643 62.100 -0.439 0.000 1.012 263 T CB 1.477 70.281 68.868 -0.106 0.000 1.221 263 T HN -0.121 nan 8.240 nan 0.000 0.499 264 A N 0.703 123.117 122.820 -0.677 0.000 1.972 264 A HA 0.012 4.331 4.320 -0.001 0.000 0.219 264 A C 1.817 179.239 177.584 -0.271 0.000 1.169 264 A CA 1.702 53.501 52.037 -0.397 0.000 0.635 264 A CB -0.974 18.019 19.000 -0.012 0.000 0.810 264 A HN 0.870 nan 8.150 nan 0.000 0.446 265 D N -0.486 119.779 120.400 -0.224 0.000 2.219 265 D HA -0.104 4.535 4.640 -0.001 0.000 0.205 265 D C 2.127 178.309 176.300 -0.197 0.000 0.970 265 D CA 1.037 54.908 54.000 -0.215 0.000 0.851 265 D CB -0.251 40.477 40.800 -0.120 0.000 0.943 265 D HN 0.614 nan 8.370 nan 0.000 0.488 266 Q N -0.235 119.465 119.800 -0.168 0.000 2.172 266 Q HA -0.078 4.261 4.340 -0.001 0.000 0.200 266 Q C 2.120 178.073 176.000 -0.078 0.000 0.964 266 Q CA 0.394 56.152 55.803 -0.076 0.000 0.855 266 Q CB 0.027 28.734 28.738 -0.052 0.000 0.918 266 Q HN 0.185 nan 8.270 nan 0.000 0.444 267 L N 1.143 122.271 121.223 -0.158 0.000 2.017 267 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 267 L C 2.414 179.138 176.870 -0.243 0.000 1.073 267 L CA 1.783 56.582 54.840 -0.068 0.000 0.745 267 L CB -0.439 41.657 42.059 0.062 0.000 0.894 267 L HN 0.049 nan 8.230 nan 0.000 0.432 268 R N -1.338 118.766 120.500 -0.660 0.000 2.091 268 R HA -0.264 4.075 4.340 -0.001 0.000 0.238 268 R C 2.378 178.386 176.300 -0.488 0.000 1.136 268 R CA 2.137 57.431 56.100 -1.343 0.000 0.959 268 R CB -0.735 28.593 30.300 -1.621 0.000 0.856 268 R HN 0.426 nan 8.270 nan 0.000 0.437 269 F N 1.335 121.047 119.950 -0.397 0.000 2.134 269 F HA -0.158 4.368 4.527 -0.001 0.000 0.299 269 F C 2.293 177.914 175.800 -0.299 0.000 1.097 269 F CA 1.913 59.721 58.000 -0.319 0.000 1.264 269 F CB -0.275 38.513 39.000 -0.353 0.000 1.001 269 F HN 0.008 nan 8.300 nan 0.000 0.479 270 S N -0.529 115.091 115.700 -0.134 0.000 2.359 270 S HA -0.287 4.182 4.470 -0.001 0.000 0.224 270 S C 1.833 176.340 174.600 -0.156 0.000 1.035 270 S CA 1.645 59.748 58.200 -0.160 0.000 1.018 270 S CB -0.955 62.233 63.200 -0.021 0.000 0.876 270 S HN 0.616 nan 8.310 nan 0.000 0.448 271 Y N 1.327 121.535 120.300 -0.154 0.000 2.128 271 Y HA -0.191 4.359 4.550 -0.001 0.000 0.284 271 Y C 2.286 178.074 175.900 -0.186 0.000 1.154 271 Y CA 1.314 59.406 58.100 -0.014 0.000 1.149 271 Y CB -0.259 38.368 38.460 0.278 0.000 0.976 271 Y HN 0.192 nan 8.280 nan 0.000 0.505 272 L N 0.430 121.564 121.223 -0.149 0.000 2.046 272 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 272 L C 2.399 178.957 176.870 -0.520 0.000 1.077 272 L CA 2.109 56.593 54.840 -0.594 0.000 0.747 272 L CB -1.180 40.437 42.059 -0.737 0.000 0.896 272 L HN 0.244 nan 8.230 nan 0.000 0.432 273 A N -1.323 121.106 122.820 -0.652 0.000 1.933 273 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 273 A C 2.245 179.698 177.584 -0.219 0.000 1.175 273 A CA 1.863 53.593 52.037 -0.512 0.000 0.628 273 A CB -0.986 17.598 19.000 -0.694 0.000 0.814 273 A HN 0.313 nan 8.150 nan 0.000 0.444 274 V N 1.082 120.878 119.914 -0.197 0.000 2.307 274 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 274 V C 2.537 178.586 176.094 -0.075 0.000 1.045 274 V CA 1.958 64.189 62.300 -0.116 0.000 1.024 274 V CB -0.877 30.844 31.823 -0.170 0.000 0.651 274 V HN 0.772 nan 8.190 nan 0.000 0.449 275 I N -1.267 119.246 120.570 -0.095 0.000 2.394 275 I HA -0.148 4.022 4.170 -0.001 0.000 0.251 275 I C 2.310 178.433 176.117 0.009 0.000 1.136 275 I CA 1.843 63.129 61.300 -0.024 0.000 1.425 275 I CB -0.442 37.563 38.000 0.009 0.000 1.079 275 I HN 0.240 nan 8.210 nan 0.000 0.425 276 E N 1.945 122.118 120.200 -0.044 0.000 2.072 276 E HA -0.023 4.327 4.350 -0.001 0.000 0.190 276 E C 2.267 178.996 176.600 0.215 0.000 0.982 276 E CA 1.558 57.975 56.400 0.027 0.000 0.803 276 E CB -0.527 29.146 29.700 -0.045 0.000 0.755 276 E HN 0.540 nan 8.360 nan 0.000 0.453 277 G N 0.026 108.939 108.800 0.189 0.000 2.448 277 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.218 277 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.218 277 G C 1.624 176.752 174.900 0.381 0.000 1.135 277 G CA 0.728 46.050 45.100 0.370 0.000 0.784 277 G HN 0.388 nan 8.290 nan 0.000 0.543 278 A N 1.041 123.988 122.820 0.212 0.000 1.978 278 A HA -0.027 4.292 4.320 -0.001 0.000 0.220 278 A C 2.275 180.010 177.584 0.252 0.000 1.170 278 A CA 1.854 53.999 52.037 0.180 0.000 0.636 278 A CB -0.297 18.767 19.000 0.107 0.000 0.810 278 A HN 0.406 nan 8.150 nan 0.000 0.448 279 K N -1.295 119.202 120.400 0.161 0.000 2.097 279 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 279 K C 1.544 178.035 176.600 -0.181 0.000 1.049 279 K CA 1.631 57.839 56.287 -0.131 0.000 0.933 279 K CB -0.331 31.933 32.500 -0.394 0.000 0.717 279 K HN 0.547 nan 8.250 nan 0.000 0.442 280 F N 0.594 120.590 119.950 0.076 0.000 2.059 280 F HA 0.101 4.627 4.527 -0.001 0.000 0.289 280 F C 1.414 177.197 175.800 -0.028 0.000 1.128 280 F CA 0.983 59.005 58.000 0.037 0.000 1.181 280 F CB -0.097 38.972 39.000 0.114 0.000 1.012 280 F HN -0.032 nan 8.300 nan 0.000 0.473 281 I N 0.000 120.686 120.570 0.194 0.000 2.984 281 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 281 I CA 0.000 nan 61.300 nan 0.000 1.566 281 I CB 0.000 nan 38.000 nan 0.000 1.214 281 I HN 0.000 nan 8.210 nan 0.000 0.494