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 3mfu_1_A DATA FIRST_RESID 5 DATA SEQUENCE DVLFEDVYEL CEVIGKGAFS VVRRCINRET GQQFAVKIVD VAKFTSSPGL DATA SEQUENCE STEDLKREAS ICHMLKHPHI VELLETYSSD GMLYMVFEFM DGADLCFEIV DATA SEQUENCE KRADAGFVYS EAVASHYMRQ ILEALRYCHD NNIIHRDVKP ENVLLASKEN DATA SEQUENCE SAPVKLGDFG VAIQLGESGL VAGGRVGTPH FMAPEVVKRE PYGKPVDVWG DATA SEQUENCE CGVILFILLS GCLPFYGTKE RLFEGIIKGK YKMNPRQWSH ISESAKDLVR DATA SEQUENCE RMLMLDPAER ITVYEALNHP WLKERDRYAY KIHLPETVEQ LRKFNARRKL DATA SEQUENCE KG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.318 176.300 0.030 0.000 2.045 5 D CA 0.000 54.018 54.000 0.030 0.000 0.868 5 D CB 0.000 40.823 40.800 0.039 0.000 0.688 6 V N 1.656 121.598 119.914 0.047 0.000 2.686 6 V HA 0.588 4.726 4.120 0.029 0.000 0.295 6 V C -0.250 175.881 176.094 0.061 0.000 1.057 6 V CA -0.187 62.144 62.300 0.052 0.000 1.012 6 V CB 0.878 32.754 31.823 0.088 0.000 1.006 6 V HN 0.348 nan 8.190 nan 0.000 0.477 7 L N 5.647 126.875 121.223 0.009 0.000 2.334 7 L HA 0.398 4.756 4.340 0.029 0.000 0.276 7 L C 0.726 177.504 176.870 -0.154 0.000 1.014 7 L CA -0.487 54.339 54.840 -0.024 0.000 0.815 7 L CB 1.470 43.515 42.059 -0.024 0.000 1.268 7 L HN 0.781 nan 8.230 nan 0.000 0.428 8 F N 1.483 121.139 119.950 -0.490 0.000 2.147 8 F HA -0.256 4.288 4.527 0.029 0.000 0.301 8 F C 1.826 177.346 175.800 -0.466 0.000 1.084 8 F CA 1.909 59.374 58.000 -0.891 0.000 1.268 8 F CB 0.112 38.188 39.000 -1.541 0.000 1.009 8 F HN 0.611 nan 8.300 nan 0.000 0.486 9 E N -0.385 119.612 120.200 -0.337 0.000 2.502 9 E HA -0.108 4.259 4.350 0.029 0.000 0.194 9 E C 1.292 177.751 176.600 -0.236 0.000 1.062 9 E CA 0.390 56.629 56.400 -0.269 0.000 0.867 9 E CB -0.103 29.567 29.700 -0.051 0.000 0.888 9 E HN 0.474 nan 8.360 nan 0.000 0.510 10 D N -0.234 120.023 120.400 -0.238 0.000 2.183 10 D HA -0.094 4.563 4.640 0.029 0.000 0.203 10 D C 1.790 177.935 176.300 -0.258 0.000 0.969 10 D CA 0.798 54.686 54.000 -0.187 0.000 0.842 10 D CB 0.329 41.053 40.800 -0.126 0.000 0.957 10 D HN 0.070 nan 8.370 nan 0.000 0.484 11 V N -0.727 118.946 119.914 -0.403 0.000 2.685 11 V HA 0.002 4.140 4.120 0.029 0.000 0.244 11 V C 0.159 175.776 176.094 -0.795 0.000 1.054 11 V CA 0.724 62.682 62.300 -0.571 0.000 1.076 11 V CB -0.117 31.338 31.823 -0.614 0.000 0.725 11 V HN 0.033 nan 8.190 nan 0.000 0.467 12 Y N -0.106 119.810 120.300 -0.640 0.000 2.485 12 Y HA 0.530 5.097 4.550 0.029 0.000 0.345 12 Y C 0.140 175.826 175.900 -0.356 0.000 0.998 12 Y CA -1.218 56.558 58.100 -0.541 0.000 1.059 12 Y CB 1.374 39.289 38.460 -0.908 0.000 1.234 12 Y HN 0.047 nan 8.280 nan 0.000 0.461 13 E N 3.350 123.546 120.200 -0.006 0.000 2.229 13 E HA 0.359 4.726 4.350 0.029 0.000 0.283 13 E C -1.367 175.291 176.600 0.097 0.000 1.030 13 E CA -0.446 55.967 56.400 0.022 0.000 0.836 13 E CB 0.671 30.378 29.700 0.011 0.000 1.068 13 E HN 0.647 nan 8.360 nan 0.000 0.401 14 L N 4.732 126.030 121.223 0.124 0.000 2.367 14 L HA 0.220 4.577 4.340 0.029 0.000 0.275 14 L C -0.117 176.810 176.870 0.095 0.000 1.129 14 L CA -0.644 54.294 54.840 0.164 0.000 0.839 14 L CB 0.649 42.821 42.059 0.188 0.000 1.133 14 L HN 0.782 nan 8.230 nan 0.000 0.453 15 C N 0.865 120.214 119.300 0.081 0.000 3.363 15 C HA 0.402 4.879 4.460 0.029 0.000 0.364 15 C C -0.085 174.933 174.990 0.047 0.000 2.827 15 C CA -0.889 58.155 59.018 0.043 0.000 1.656 15 C CB 1.132 28.876 27.740 0.007 0.000 3.126 15 C HN 0.736 nan 8.230 nan 0.000 0.506 16 E N 0.839 121.059 120.200 0.034 0.000 2.415 16 E HA 0.303 4.671 4.350 0.029 0.000 0.262 16 E C -0.678 175.955 176.600 0.055 0.000 1.038 16 E CA -0.185 56.239 56.400 0.040 0.000 0.921 16 E CB -0.065 29.655 29.700 0.034 0.000 0.950 16 E HN 0.305 nan 8.360 nan 0.000 0.438 17 V N 3.527 123.468 119.914 0.046 0.000 2.585 17 V HA -0.050 4.088 4.120 0.029 0.000 0.296 17 V C 1.159 177.284 176.094 0.050 0.000 1.035 17 V CA 0.557 62.885 62.300 0.046 0.000 1.084 17 V CB 0.029 31.870 31.823 0.029 0.000 0.953 17 V HN 0.648 nan 8.190 nan 0.000 0.483 18 I N 3.067 123.675 120.570 0.065 0.000 2.729 18 I HA 0.335 4.522 4.170 0.029 0.000 0.256 18 I C 1.203 177.337 176.117 0.028 0.000 1.115 18 I CA 0.940 62.277 61.300 0.062 0.000 1.446 18 I CB 0.105 38.167 38.000 0.103 0.000 1.176 18 I HN 0.726 nan 8.210 nan 0.000 0.446 19 G N 0.001 108.817 108.800 0.028 0.000 2.672 19 G HA2 0.501 4.478 3.960 0.029 0.000 0.292 19 G HA3 0.501 4.478 3.960 0.029 0.000 0.292 19 G C -1.121 173.787 174.900 0.012 0.000 1.375 19 G CA -0.395 44.712 45.100 0.012 0.000 0.890 19 G HN -0.178 nan 8.290 nan 0.000 0.476 20 K N -1.144 119.258 120.400 0.003 0.000 2.415 20 K HA 0.850 5.188 4.320 0.029 0.000 0.275 20 K C 0.260 176.859 176.600 -0.002 0.000 1.019 20 K CA 0.039 56.325 56.287 -0.001 0.000 1.173 20 K CB 1.719 34.212 32.500 -0.011 0.000 1.602 20 K HN 1.048 nan 8.250 nan 0.000 0.717 21 G N -1.443 107.346 108.800 -0.019 0.000 2.320 21 G HA2 0.325 4.302 3.960 0.029 0.000 0.297 21 G HA3 0.325 4.302 3.960 0.029 0.000 0.297 21 G C -0.372 174.469 174.900 -0.099 0.000 1.344 21 G CA -0.112 44.972 45.100 -0.026 0.000 0.851 21 G HN 0.504 nan 8.290 nan 0.000 0.567 22 A N -1.001 121.699 122.820 -0.199 0.000 1.929 22 A HA 0.417 4.754 4.320 0.029 0.000 0.216 22 A C 1.520 178.684 177.584 -0.700 0.000 1.176 22 A CA 2.264 53.965 52.037 -0.561 0.000 0.628 22 A CB -0.343 18.129 19.000 -0.881 0.000 0.816 22 A HN 0.869 nan 8.150 nan 0.000 0.444 23 F N -0.994 119.012 119.950 0.093 0.000 2.831 23 F HA 0.207 4.752 4.527 0.029 0.000 0.334 23 F C 1.059 176.911 175.800 0.086 0.000 1.071 23 F CA 0.190 58.270 58.000 0.132 0.000 1.172 23 F CB 0.125 39.316 39.000 0.319 0.000 1.054 23 F HN 0.136 nan 8.300 nan 0.000 0.572 24 S N -0.086 115.730 115.700 0.192 0.000 2.704 24 S HA 0.817 5.304 4.470 0.029 0.000 0.305 24 S C -0.984 173.640 174.600 0.040 0.000 1.107 24 S CA -0.712 57.547 58.200 0.099 0.000 0.993 24 S CB 2.308 65.570 63.200 0.103 0.000 1.110 24 S HN -0.056 nan 8.310 nan 0.000 0.534 25 V N 1.051 120.974 119.914 0.015 0.000 2.841 25 V HA 0.672 4.810 4.120 0.029 0.000 0.310 25 V C -1.435 174.671 176.094 0.020 0.000 1.090 25 V CA -0.607 61.700 62.300 0.012 0.000 0.930 25 V CB 2.050 33.875 31.823 0.004 0.000 1.014 25 V HN 0.941 nan 8.190 nan 0.000 0.425 26 V N 7.425 127.360 119.914 0.034 0.000 2.417 26 V HA 0.694 4.831 4.120 0.029 0.000 0.291 26 V C -0.074 176.066 176.094 0.077 0.000 1.024 26 V CA -0.584 61.751 62.300 0.059 0.000 0.861 26 V CB 1.759 33.612 31.823 0.050 0.000 0.985 26 V HN 0.924 nan 8.190 nan 0.000 0.436 27 R N 2.746 123.308 120.500 0.102 0.000 2.725 27 R HA 0.555 4.912 4.340 0.029 0.000 0.277 27 R C -0.546 175.844 176.300 0.150 0.000 0.987 27 R CA -1.021 55.145 56.100 0.111 0.000 0.901 27 R CB 2.655 33.008 30.300 0.088 0.000 1.207 27 R HN 0.648 nan 8.270 nan 0.000 0.463 28 R N 1.241 121.817 120.500 0.126 0.000 2.590 28 R HA 0.236 4.594 4.340 0.029 0.000 0.274 28 R C -0.529 175.800 176.300 0.048 0.000 1.061 28 R CA 0.087 56.201 56.100 0.023 0.000 1.081 28 R CB 0.341 30.553 30.300 -0.145 0.000 0.984 28 R HN 0.819 nan 8.270 nan 0.000 0.448 29 C N 2.637 121.976 119.300 0.065 0.000 3.241 29 C HA 0.704 5.181 4.460 0.029 0.000 0.312 29 C C -0.670 174.434 174.990 0.190 0.000 1.350 29 C CA -1.162 57.949 59.018 0.154 0.000 1.415 29 C CB 0.821 28.712 27.740 0.252 0.000 1.770 29 C HN 0.759 nan 8.230 nan 0.000 0.466 30 I N 2.488 123.196 120.570 0.231 0.000 2.466 30 I HA 0.303 4.490 4.170 0.029 0.000 0.289 30 I C -0.349 175.924 176.117 0.260 0.000 1.026 30 I CA -0.252 61.172 61.300 0.208 0.000 1.078 30 I CB 1.555 39.589 38.000 0.057 0.000 1.249 30 I HN 0.802 nan 8.210 nan 0.000 0.429 31 N N 6.121 124.999 118.700 0.297 0.000 2.434 31 N HA 0.055 4.813 4.740 0.029 0.000 0.268 31 N C 1.011 176.470 175.510 -0.084 0.000 1.256 31 N CA 0.350 53.373 53.050 -0.044 0.000 0.914 31 N CB 0.956 39.491 38.487 0.080 0.000 1.088 31 N HN 0.593 nan 8.380 nan 0.000 0.478 32 R N 2.423 122.811 120.500 -0.187 0.000 2.105 32 R HA -0.116 4.242 4.340 0.029 0.000 0.239 32 R C 1.283 177.526 176.300 -0.096 0.000 1.135 32 R CA 1.128 57.152 56.100 -0.127 0.000 0.967 32 R CB 0.133 30.340 30.300 -0.154 0.000 0.861 32 R HN 0.631 nan 8.270 nan 0.000 0.442 33 E N -0.266 119.867 120.200 -0.113 0.000 2.046 33 E HA -0.111 4.256 4.350 0.029 0.000 0.190 33 E C 2.110 178.684 176.600 -0.042 0.000 0.982 33 E CA 1.983 58.338 56.400 -0.075 0.000 0.800 33 E CB -0.184 29.467 29.700 -0.082 0.000 0.756 33 E HN 0.454 nan 8.360 nan 0.000 0.449 34 T N -3.445 111.093 114.554 -0.026 0.000 3.044 34 T HA 0.236 4.603 4.350 0.029 0.000 0.255 34 T C 1.614 176.316 174.700 0.004 0.000 1.073 34 T CA 1.020 63.122 62.100 0.004 0.000 1.125 34 T CB 0.393 69.286 68.868 0.042 0.000 0.908 34 T HN 0.264 nan 8.240 nan 0.000 0.480 35 G N 1.392 110.194 108.800 0.003 0.000 2.184 35 G HA2 -0.264 3.713 3.960 0.029 0.000 0.264 35 G HA3 -0.264 3.713 3.960 0.029 0.000 0.264 35 G C -0.037 174.855 174.900 -0.014 0.000 0.975 35 G CA 0.154 45.251 45.100 -0.005 0.000 0.642 35 G HN 0.701 nan 8.290 nan 0.000 0.536 36 Q N 0.491 120.295 119.800 0.007 0.000 2.311 36 Q HA 0.308 4.665 4.340 0.029 0.000 0.272 36 Q C 0.469 176.348 176.000 -0.202 0.000 1.012 36 Q CA 0.285 56.019 55.803 -0.116 0.000 0.891 36 Q CB 0.573 29.246 28.738 -0.107 0.000 1.201 36 Q HN 0.590 nan 8.270 nan 0.000 0.391 37 Q N 1.801 121.380 119.800 -0.369 0.000 2.327 37 Q HA 0.381 4.738 4.340 0.029 0.000 0.254 37 Q C -1.042 174.572 176.000 -0.644 0.000 0.952 37 Q CA 0.279 55.848 55.803 -0.390 0.000 0.884 37 Q CB 0.637 29.102 28.738 -0.455 0.000 1.224 37 Q HN 0.391 nan 8.270 nan 0.000 0.422 38 F N -0.291 119.671 119.950 0.020 0.000 2.650 38 F HA 0.674 5.218 4.527 0.028 0.000 0.320 38 F C -0.447 175.467 175.800 0.192 0.000 1.091 38 F CA -1.163 56.938 58.000 0.169 0.000 0.962 38 F CB 1.403 40.505 39.000 0.171 0.000 1.363 38 F HN 0.461 nan 8.300 nan 0.000 0.482 39 A N 1.068 124.223 122.820 0.558 0.000 2.304 39 A HA 0.708 5.045 4.320 0.029 0.000 0.323 39 A C -1.514 176.292 177.584 0.371 0.000 1.195 39 A CA -0.767 51.548 52.037 0.464 0.000 0.826 39 A CB 1.355 20.640 19.000 0.474 0.000 1.184 39 A HN 0.653 nan 8.150 nan 0.000 0.496 40 V N 3.076 123.138 119.914 0.247 0.000 2.459 40 V HA 0.531 4.668 4.120 0.029 0.000 0.295 40 V C -0.180 175.998 176.094 0.140 0.000 1.029 40 V CA -0.714 61.678 62.300 0.153 0.000 0.874 40 V CB 1.486 33.288 31.823 -0.034 0.000 0.985 40 V HN 0.884 nan 8.190 nan 0.000 0.438 41 K N 7.080 127.593 120.400 0.190 0.000 2.263 41 K HA 0.550 4.887 4.320 0.029 0.000 0.272 41 K C -1.020 175.572 176.600 -0.013 0.000 1.033 41 K CA -0.508 55.853 56.287 0.123 0.000 0.884 41 K CB 0.842 33.485 32.500 0.239 0.000 1.107 41 K HN 0.738 nan 8.250 nan 0.000 0.460 42 I N 5.199 125.713 120.570 -0.094 0.000 2.330 42 I HA 0.199 4.386 4.170 0.029 0.000 0.289 42 I C -0.557 175.454 176.117 -0.177 0.000 1.001 42 I CA -1.099 60.043 61.300 -0.264 0.000 1.193 42 I CB 1.697 39.508 38.000 -0.315 0.000 1.345 42 I HN 0.244 nan 8.210 nan 0.000 0.461 43 V N 4.935 124.724 119.914 -0.208 0.000 2.427 43 V HA 0.198 4.336 4.120 0.029 0.000 0.286 43 V C 0.036 176.058 176.094 -0.120 0.000 1.034 43 V CA -0.621 61.610 62.300 -0.115 0.000 0.893 43 V CB 1.870 33.590 31.823 -0.172 0.000 0.982 43 V HN 0.621 nan 8.190 nan 0.000 0.452 44 D N 3.681 124.080 120.400 -0.003 0.000 2.374 44 D HA 0.165 4.822 4.640 0.029 0.000 0.240 44 D C 0.935 177.273 176.300 0.063 0.000 1.229 44 D CA 0.023 54.037 54.000 0.023 0.000 0.895 44 D CB 1.689 42.537 40.800 0.080 0.000 1.046 44 D HN 0.260 nan 8.370 nan 0.000 0.498 45 V N 4.468 124.380 119.914 -0.004 0.000 2.343 45 V HA -0.248 3.889 4.120 0.029 0.000 0.247 45 V C 2.433 178.570 176.094 0.071 0.000 1.051 45 V CA 2.045 64.344 62.300 -0.002 0.000 1.036 45 V CB -0.788 31.010 31.823 -0.043 0.000 0.654 45 V HN 0.657 nan 8.190 nan 0.000 0.451 46 A N 0.009 122.864 122.820 0.058 0.000 1.834 46 A HA -0.280 4.057 4.320 0.029 0.000 0.216 46 A C 2.279 179.913 177.584 0.084 0.000 1.203 46 A CA 2.256 54.329 52.037 0.061 0.000 0.621 46 A CB -0.679 18.349 19.000 0.047 0.000 0.841 46 A HN 0.481 nan 8.150 nan 0.000 0.446 47 K N -1.717 118.754 120.400 0.119 0.000 2.144 47 K HA -0.229 4.109 4.320 0.029 0.000 0.209 47 K C 1.756 178.475 176.600 0.198 0.000 1.047 47 K CA 1.940 58.339 56.287 0.185 0.000 0.927 47 K CB -0.384 32.260 32.500 0.239 0.000 0.716 47 K HN 0.560 nan 8.250 nan 0.000 0.454 48 F N 1.270 121.172 119.950 -0.079 0.000 2.128 48 F HA -0.176 4.368 4.527 0.029 0.000 0.295 48 F C 2.149 177.663 175.800 -0.476 0.000 1.100 48 F CA 1.529 59.186 58.000 -0.572 0.000 1.260 48 F CB -0.246 38.511 39.000 -0.406 0.000 1.009 48 F HN -0.105 nan 8.300 nan 0.000 0.476 49 T N -0.208 114.349 114.554 0.005 0.000 2.962 49 T HA -0.049 4.318 4.350 0.029 0.000 0.270 49 T C 0.851 175.487 174.700 -0.107 0.000 1.088 49 T CA 0.896 62.981 62.100 -0.025 0.000 1.127 49 T CB -0.430 68.476 68.868 0.064 0.000 0.883 49 T HN 0.070 nan 8.240 nan 0.000 0.493 50 S N 1.357 117.008 115.700 -0.082 0.000 2.422 50 S HA 0.488 4.975 4.470 0.029 0.000 0.283 50 S C 0.556 175.114 174.600 -0.071 0.000 1.163 50 S CA -0.693 57.479 58.200 -0.047 0.000 1.054 50 S CB 1.086 64.292 63.200 0.011 0.000 0.967 50 S HN 0.236 nan 8.310 nan 0.000 0.499 51 S N 1.785 117.441 115.700 -0.073 0.000 4.428 51 S HA 0.195 4.682 4.470 0.029 0.000 0.199 51 S C -1.413 173.171 174.600 -0.027 0.000 1.156 51 S CA -0.266 57.905 58.200 -0.048 0.000 1.134 51 S CB -1.085 62.044 63.200 -0.119 0.000 1.531 51 S HN 0.648 nan 8.310 nan 0.000 0.551 52 P HA 0.635 nan 4.420 nan 0.000 0.333 52 P C 1.142 178.391 177.300 -0.086 0.000 1.370 52 P CA 0.756 63.816 63.100 -0.067 0.000 0.851 52 P CB -0.601 31.075 31.700 -0.040 0.000 2.082 53 G N -0.854 107.905 108.800 -0.067 0.000 2.507 53 G HA2 -0.228 3.749 3.960 0.029 0.000 0.240 53 G HA3 -0.228 3.749 3.960 0.029 0.000 0.240 53 G C 0.029 174.875 174.900 -0.090 0.000 1.119 53 G CA 0.531 45.593 45.100 -0.063 0.000 0.664 53 G HN 0.500 nan 8.290 nan 0.000 0.516 54 L N 1.845 122.963 121.223 -0.176 0.000 2.350 54 L HA 0.647 5.004 4.340 0.029 0.000 0.275 54 L C 0.846 177.643 176.870 -0.121 0.000 1.099 54 L CA 0.139 54.826 54.840 -0.255 0.000 0.808 54 L CB 1.697 43.312 42.059 -0.740 0.000 1.149 54 L HN 0.606 nan 8.230 nan 0.000 0.442 55 S N -0.626 115.097 115.700 0.038 0.000 2.819 55 S HA 0.347 4.834 4.470 0.029 0.000 0.299 55 S C 0.640 175.327 174.600 0.145 0.000 1.192 55 S CA -0.327 57.918 58.200 0.075 0.000 0.847 55 S CB 1.283 64.502 63.200 0.032 0.000 1.224 55 S HN 0.514 nan 8.310 nan 0.000 0.537 56 T N 1.389 115.986 114.554 0.071 0.000 2.803 56 T HA -0.055 4.313 4.350 0.029 0.000 0.269 56 T C 1.391 176.105 174.700 0.025 0.000 1.052 56 T CA 1.548 63.668 62.100 0.033 0.000 1.136 56 T CB -0.459 68.416 68.868 0.012 0.000 0.864 56 T HN 0.553 nan 8.240 nan 0.000 0.467 57 E N 1.277 121.501 120.200 0.039 0.000 2.153 57 E HA -0.127 4.240 4.350 0.029 0.000 0.194 57 E C 1.844 178.473 176.600 0.047 0.000 0.988 57 E CA 0.970 57.390 56.400 0.033 0.000 0.811 57 E CB -0.230 29.489 29.700 0.030 0.000 0.746 57 E HN 0.516 nan 8.360 nan 0.000 0.466 58 D N 0.212 120.668 120.400 0.094 0.000 2.162 58 D HA -0.044 4.614 4.640 0.029 0.000 0.203 58 D C 2.200 178.528 176.300 0.045 0.000 0.967 58 D CA 0.385 54.462 54.000 0.129 0.000 0.840 58 D CB -0.134 40.826 40.800 0.267 0.000 0.972 58 D HN 0.162 nan 8.370 nan 0.000 0.482 59 L N 0.577 121.754 121.223 -0.076 0.000 2.027 59 L HA -0.113 4.244 4.340 0.029 0.000 0.206 59 L C 2.348 179.161 176.870 -0.095 0.000 1.074 59 L CA 1.108 55.813 54.840 -0.225 0.000 0.745 59 L CB -0.266 41.580 42.059 -0.356 0.000 0.898 59 L HN -0.073 nan 8.230 nan 0.000 0.433 60 K N 0.187 120.555 120.400 -0.053 0.000 2.147 60 K HA -0.205 4.132 4.320 0.029 0.000 0.205 60 K C 2.187 178.787 176.600 0.000 0.000 1.049 60 K CA 1.539 57.809 56.287 -0.027 0.000 0.936 60 K CB -0.071 32.419 32.500 -0.017 0.000 0.722 60 K HN 0.301 nan 8.250 nan 0.000 0.446 61 R N 1.174 121.684 120.500 0.017 0.000 2.093 61 R HA -0.097 4.260 4.340 0.029 0.000 0.224 61 R C 1.966 178.299 176.300 0.055 0.000 1.101 61 R CA 1.710 57.832 56.100 0.038 0.000 0.979 61 R CB -0.354 29.974 30.300 0.046 0.000 0.877 61 R HN 0.200 nan 8.270 nan 0.000 0.441 62 E N 0.631 120.865 120.200 0.056 0.000 2.106 62 E HA -0.157 4.211 4.350 0.029 0.000 0.192 62 E C 1.819 178.469 176.600 0.084 0.000 0.984 62 E CA 1.218 57.672 56.400 0.090 0.000 0.806 62 E CB -0.148 29.605 29.700 0.087 0.000 0.750 62 E HN 0.496 nan 8.360 nan 0.000 0.458 63 A N 0.531 123.373 122.820 0.037 0.000 1.897 63 A HA -0.118 4.220 4.320 0.029 0.000 0.215 63 A C 2.346 179.956 177.584 0.044 0.000 1.181 63 A CA 1.554 53.602 52.037 0.017 0.000 0.620 63 A CB -0.738 18.243 19.000 -0.032 0.000 0.821 63 A HN 0.335 nan 8.150 nan 0.000 0.443 64 S N -0.482 115.247 115.700 0.048 0.000 2.368 64 S HA -0.087 4.401 4.470 0.029 0.000 0.224 64 S C 1.905 176.554 174.600 0.082 0.000 1.029 64 S CA 1.352 59.597 58.200 0.075 0.000 0.988 64 S CB -0.469 62.762 63.200 0.052 0.000 0.838 64 S HN 0.476 nan 8.310 nan 0.000 0.462 65 I N 0.745 121.354 120.570 0.065 0.000 2.202 65 I HA -0.182 4.005 4.170 0.029 0.000 0.242 65 I C 2.463 178.579 176.117 -0.002 0.000 1.091 65 I CA 0.879 62.206 61.300 0.045 0.000 1.368 65 I CB -0.412 37.639 38.000 0.085 0.000 1.058 65 I HN 0.408 nan 8.210 nan 0.000 0.410 66 C N -0.242 119.071 119.300 0.022 0.000 2.425 66 C HA -0.202 4.275 4.460 0.029 0.000 0.277 66 C C 2.835 177.845 174.990 0.033 0.000 1.280 66 C CA 1.094 60.111 59.018 -0.002 0.000 1.744 66 C CB -1.377 26.428 27.740 0.109 0.000 1.989 66 C HN 0.559 nan 8.230 nan 0.000 0.491 67 H N 1.308 120.353 119.070 -0.041 0.000 2.421 67 H HA -0.107 4.468 4.556 0.031 0.000 0.298 67 H C 2.109 177.432 175.328 -0.008 0.000 1.087 67 H CA 2.127 58.152 56.048 -0.039 0.000 1.330 67 H CB -0.326 29.411 29.762 -0.042 0.000 1.388 67 H HN 0.596 nan 8.280 nan 0.000 0.526 68 M N -0.734 118.803 119.600 -0.105 0.000 2.435 68 M HA 0.129 4.626 4.480 0.029 0.000 0.265 68 M C -0.186 176.107 176.300 -0.012 0.000 1.104 68 M CA 0.767 55.985 55.300 -0.136 0.000 1.140 68 M CB 0.448 33.008 32.600 -0.066 0.000 1.372 68 M HN -0.008 nan 8.290 nan 0.000 0.456 69 L N 3.943 125.176 121.223 0.017 0.000 2.363 69 L HA 0.318 4.675 4.340 0.029 0.000 0.286 69 L C -0.574 176.383 176.870 0.145 0.000 1.106 69 L CA -0.333 54.605 54.840 0.163 0.000 0.859 69 L CB -0.004 42.041 42.059 -0.023 0.000 1.223 69 L HN 0.176 nan 8.230 nan 0.000 0.446 70 K N 4.023 124.532 120.400 0.181 0.000 2.425 70 K HA 0.486 4.823 4.320 0.029 0.000 0.259 70 K C -0.955 175.518 176.600 -0.211 0.000 0.978 70 K CA -0.493 55.794 56.287 0.001 0.000 0.883 70 K CB 2.047 34.540 32.500 -0.012 0.000 1.110 70 K HN 0.465 nan 8.250 nan 0.000 0.436 71 H N 2.893 121.793 119.070 -0.284 0.000 3.079 71 H HA 0.185 4.756 4.556 0.025 0.000 0.356 71 H C -2.243 172.961 175.328 -0.206 0.000 1.221 71 H CA -1.332 54.484 56.048 -0.388 0.000 1.185 71 H CB 2.666 32.118 29.762 -0.516 0.000 1.882 71 H HN 0.096 nan 8.280 nan 0.000 0.543 72 P HA -0.055 nan 4.420 nan 0.000 0.225 72 P C 0.483 177.526 177.300 -0.428 0.000 1.148 72 P CA 1.177 63.985 63.100 -0.487 0.000 0.779 72 P CB 0.195 31.513 31.700 -0.636 0.000 0.780 73 H N -1.476 117.735 119.070 0.234 0.000 2.486 73 H HA 0.377 4.949 4.556 0.027 0.000 0.284 73 H C 0.350 175.818 175.328 0.233 0.000 1.103 73 H CA -0.276 55.919 56.048 0.245 0.000 1.089 73 H CB 0.302 30.211 29.762 0.245 0.000 1.603 73 H HN 0.202 nan 8.280 nan 0.000 0.557 74 I N 1.105 121.849 120.570 0.291 0.000 2.466 74 I HA 0.118 4.305 4.170 0.029 0.000 0.289 74 I C 0.062 176.301 176.117 0.204 0.000 1.026 74 I CA -0.976 60.483 61.300 0.266 0.000 1.078 74 I CB 2.993 41.135 38.000 0.235 0.000 1.249 74 I HN -0.240 nan 8.210 nan 0.000 0.429 75 V N 5.795 125.848 119.914 0.231 0.000 2.475 75 V HA -0.067 4.071 4.120 0.029 0.000 0.292 75 V C 0.698 176.982 176.094 0.318 0.000 1.003 75 V CA 0.338 62.776 62.300 0.229 0.000 1.120 75 V CB -0.020 31.901 31.823 0.165 0.000 0.937 75 V HN 0.716 nan 8.190 nan 0.000 0.476 76 E N 3.734 124.103 120.200 0.282 0.000 2.289 76 E HA 0.268 4.635 4.350 0.029 0.000 0.278 76 E C -0.592 176.162 176.600 0.256 0.000 1.032 76 E CA -0.873 55.663 56.400 0.228 0.000 0.854 76 E CB 1.289 31.075 29.700 0.144 0.000 1.046 76 E HN 0.560 nan 8.360 nan 0.000 0.409 77 L N 5.943 127.203 121.223 0.062 0.000 2.281 77 L HA 0.051 4.408 4.340 0.029 0.000 0.285 77 L C 0.109 176.896 176.870 -0.138 0.000 1.074 77 L CA -0.002 54.638 54.840 -0.333 0.000 0.817 77 L CB 0.813 42.631 42.059 -0.402 0.000 1.168 77 L HN 0.676 nan 8.230 nan 0.000 0.434 78 L N 3.760 124.896 121.223 -0.146 0.000 2.253 78 L HA 0.319 4.676 4.340 0.029 0.000 0.205 78 L C 0.545 177.369 176.870 -0.077 0.000 1.078 78 L CA 0.879 55.691 54.840 -0.047 0.000 0.805 78 L CB -0.963 41.082 42.059 -0.024 0.000 0.963 78 L HN 0.863 nan 8.230 nan 0.000 0.459 79 E N -1.931 118.191 120.200 -0.129 0.000 2.403 79 E HA 0.391 4.759 4.350 0.029 0.000 0.280 79 E C -0.898 175.622 176.600 -0.134 0.000 1.101 79 E CA -0.712 55.601 56.400 -0.144 0.000 0.856 79 E CB 1.295 30.920 29.700 -0.125 0.000 1.303 79 E HN -0.052 nan 8.360 nan 0.000 0.441 80 T N -1.139 113.304 114.554 -0.185 0.000 2.893 80 T HA 0.655 5.022 4.350 0.029 0.000 0.293 80 T C -1.360 173.261 174.700 -0.131 0.000 1.027 80 T CA -0.604 61.452 62.100 -0.074 0.000 0.988 80 T CB 0.805 69.613 68.868 -0.100 0.000 1.043 80 T HN 0.425 nan 8.240 nan 0.000 0.461 81 Y N 0.429 120.786 120.300 0.095 0.000 2.485 81 Y HA 0.670 5.238 4.550 0.029 0.000 0.345 81 Y C 0.278 176.294 175.900 0.194 0.000 0.998 81 Y CA -1.001 57.186 58.100 0.145 0.000 1.059 81 Y CB 2.725 41.291 38.460 0.176 0.000 1.234 81 Y HN 0.771 nan 8.280 nan 0.000 0.461 82 S N 1.865 117.738 115.700 0.289 0.000 2.756 82 S HA 0.653 5.141 4.470 0.029 0.000 0.303 82 S C -1.281 173.449 174.600 0.216 0.000 1.135 82 S CA -0.858 57.467 58.200 0.209 0.000 1.066 82 S CB 0.756 64.006 63.200 0.084 0.000 1.008 82 S HN 0.618 nan 8.310 nan 0.000 0.482 83 S N 1.192 117.055 115.700 0.272 0.000 2.562 83 S HA 0.653 5.141 4.470 0.029 0.000 0.274 83 S C -0.896 173.825 174.600 0.202 0.000 1.160 83 S CA -0.972 57.358 58.200 0.216 0.000 0.933 83 S CB 1.185 64.514 63.200 0.214 0.000 1.100 83 S HN 0.569 nan 8.310 nan 0.000 0.468 84 D N 1.007 121.480 120.400 0.121 0.000 3.110 84 D HA -0.002 4.656 4.640 0.029 0.000 0.214 84 D C 0.945 177.276 176.300 0.051 0.000 1.112 84 D CA 1.659 55.712 54.000 0.088 0.000 0.927 84 D CB -1.473 39.394 40.800 0.112 0.000 1.095 84 D HN 1.933 nan 8.370 nan 0.000 0.429 85 G N -0.632 108.192 108.800 0.040 0.000 2.160 85 G HA2 -0.345 3.632 3.960 0.029 0.000 0.251 85 G HA3 -0.345 3.632 3.960 0.029 0.000 0.251 85 G C 0.173 175.057 174.900 -0.027 0.000 1.008 85 G CA 0.677 45.783 45.100 0.012 0.000 0.724 85 G HN 0.424 nan 8.290 nan 0.000 0.514 86 M N -0.225 119.347 119.600 -0.047 0.000 2.383 86 M HA 0.561 5.058 4.480 0.029 0.000 0.325 86 M C -0.113 176.038 176.300 -0.250 0.000 1.092 86 M CA -0.692 54.484 55.300 -0.208 0.000 0.961 86 M CB 2.292 34.681 32.600 -0.351 0.000 1.672 86 M HN 0.064 nan 8.290 nan 0.000 0.438 87 L N 3.632 124.662 121.223 -0.321 0.000 2.272 87 L HA 0.452 4.810 4.340 0.029 0.000 0.289 87 L C -1.651 175.008 176.870 -0.352 0.000 1.032 87 L CA -0.555 54.154 54.840 -0.219 0.000 0.810 87 L CB 0.790 42.747 42.059 -0.169 0.000 1.205 87 L HN 0.638 nan 8.230 nan 0.000 0.422 88 Y N 4.811 125.052 120.300 -0.098 0.000 2.369 88 Y HA 0.391 4.958 4.550 0.029 0.000 0.337 88 Y C 0.151 175.993 175.900 -0.097 0.000 0.961 88 Y CA -0.521 57.450 58.100 -0.214 0.000 1.186 88 Y CB 1.307 39.485 38.460 -0.470 0.000 1.139 88 Y HN 0.444 nan 8.280 nan 0.000 0.494 89 M N 4.394 124.010 119.600 0.027 0.000 2.061 89 M HA 0.365 4.863 4.480 0.029 0.000 0.346 89 M C -1.025 175.247 176.300 -0.046 0.000 1.112 89 M CA -0.695 54.582 55.300 -0.038 0.000 1.021 89 M CB 0.920 33.536 32.600 0.026 0.000 1.530 89 M HN 0.289 nan 8.290 nan 0.000 0.437 90 V N 5.066 124.902 119.914 -0.130 0.000 2.368 90 V HA 0.348 4.485 4.120 0.029 0.000 0.266 90 V C -0.427 175.582 176.094 -0.141 0.000 1.045 90 V CA -0.189 62.076 62.300 -0.058 0.000 0.899 90 V CB -0.192 31.584 31.823 -0.079 0.000 1.006 90 V HN 0.557 nan 8.190 nan 0.000 0.470 91 F N 2.500 122.547 119.950 0.161 0.000 2.470 91 F HA 0.426 4.969 4.527 0.028 0.000 0.329 91 F C 0.927 176.930 175.800 0.338 0.000 1.072 91 F CA -1.019 57.103 58.000 0.204 0.000 0.989 91 F CB 1.099 40.201 39.000 0.171 0.000 1.193 91 F HN 0.629 nan 8.300 nan 0.000 0.481 92 E N 1.470 121.975 120.200 0.510 0.000 2.481 92 E HA -0.089 4.278 4.350 0.029 0.000 0.263 92 E C -1.054 175.782 176.600 0.393 0.000 0.992 92 E CA -0.265 56.399 56.400 0.440 0.000 0.938 92 E CB 0.431 30.301 29.700 0.285 0.000 0.933 92 E HN 0.450 nan 8.360 nan 0.000 0.453 93 F N 4.256 124.295 119.950 0.148 0.000 2.438 93 F HA 0.192 4.737 4.527 0.029 0.000 0.356 93 F C -0.284 175.549 175.800 0.056 0.000 1.099 93 F CA -0.843 57.210 58.000 0.089 0.000 1.185 93 F CB 0.778 39.786 39.000 0.013 0.000 1.115 93 F HN 0.421 nan 8.300 nan 0.000 0.526 94 M N 5.893 125.148 119.600 -0.574 0.000 2.063 94 M HA 0.117 4.615 4.480 0.029 0.000 0.348 94 M C 0.301 176.068 176.300 -0.888 0.000 1.180 94 M CA -0.193 54.806 55.300 -0.501 0.000 1.059 94 M CB 0.673 33.111 32.600 -0.269 0.000 1.544 94 M HN 0.538 nan 8.290 nan 0.000 0.447 95 D N 2.135 122.195 120.400 -0.566 0.000 2.336 95 D HA 0.249 4.906 4.640 0.029 0.000 0.228 95 D C 0.457 176.642 176.300 -0.191 0.000 1.120 95 D CA 0.213 53.974 54.000 -0.398 0.000 0.839 95 D CB 0.493 41.270 40.800 -0.040 0.000 0.932 95 D HN 0.759 nan 8.370 nan 0.000 0.509 96 G N -0.766 107.912 108.800 -0.202 0.000 2.569 96 G HA2 0.642 4.620 3.960 0.029 0.000 0.300 96 G HA3 0.642 4.620 3.960 0.029 0.000 0.300 96 G C -0.534 174.303 174.900 -0.104 0.000 1.269 96 G CA -0.272 44.761 45.100 -0.112 0.000 0.959 96 G HN 0.184 nan 8.290 nan 0.000 0.478 97 A N -0.108 122.683 122.820 -0.048 0.000 2.249 97 A HA 0.603 4.940 4.320 0.029 0.000 0.281 97 A C 0.543 178.150 177.584 0.038 0.000 1.127 97 A CA 0.137 52.176 52.037 0.004 0.000 0.833 97 A CB 0.131 19.147 19.000 0.027 0.000 1.140 97 A HN 0.912 nan 8.150 nan 0.000 0.502 98 D N -1.231 119.255 120.400 0.143 0.000 2.362 98 D HA 0.134 4.791 4.640 0.029 0.000 0.238 98 D C 1.060 177.340 176.300 -0.034 0.000 1.212 98 D CA 0.025 54.050 54.000 0.042 0.000 0.902 98 D CB 0.207 41.031 40.800 0.040 0.000 1.180 98 D HN 0.302 nan 8.370 nan 0.000 0.445 99 L N 0.283 121.414 121.223 -0.153 0.000 2.191 99 L HA -0.015 4.342 4.340 0.029 0.000 0.212 99 L C 1.906 178.656 176.870 -0.200 0.000 1.103 99 L CA 0.549 55.229 54.840 -0.267 0.000 0.769 99 L CB -1.822 39.984 42.059 -0.423 0.000 0.908 99 L HN 0.536 nan 8.230 nan 0.000 0.438 100 C N -0.796 118.397 119.300 -0.177 0.000 2.467 100 C HA 0.082 4.560 4.460 0.029 0.000 0.279 100 C C 2.574 177.464 174.990 -0.168 0.000 1.347 100 C CA -0.090 58.820 59.018 -0.180 0.000 1.748 100 C CB -1.030 26.643 27.740 -0.112 0.000 1.977 100 C HN 0.479 nan 8.230 nan 0.000 0.501 101 F N 1.590 121.519 119.950 -0.034 0.000 2.146 101 F HA -0.079 4.465 4.527 0.029 0.000 0.298 101 F C 2.503 178.271 175.800 -0.055 0.000 1.096 101 F CA 1.275 59.250 58.000 -0.041 0.000 1.275 101 F CB -0.759 38.213 39.000 -0.047 0.000 1.008 101 F HN 0.216 nan 8.300 nan 0.000 0.480 102 E N 0.200 120.464 120.200 0.107 0.000 2.152 102 E HA -0.123 4.244 4.350 0.029 0.000 0.192 102 E C 2.499 179.105 176.600 0.010 0.000 0.983 102 E CA 0.761 57.184 56.400 0.038 0.000 0.818 102 E CB -0.477 29.215 29.700 -0.014 0.000 0.758 102 E HN 0.421 nan 8.360 nan 0.000 0.467 103 I N 0.643 121.175 120.570 -0.063 0.000 2.208 103 I HA -0.264 3.923 4.170 0.029 0.000 0.245 103 I C 2.349 178.396 176.117 -0.116 0.000 1.097 103 I CA 0.885 62.090 61.300 -0.158 0.000 1.363 103 I CB -0.172 37.548 38.000 -0.467 0.000 1.051 103 I HN -0.060 nan 8.210 nan 0.000 0.413 104 V N 0.625 120.499 119.914 -0.065 0.000 2.379 104 V HA -0.243 3.894 4.120 0.029 0.000 0.245 104 V C 2.341 178.468 176.094 0.054 0.000 1.044 104 V CA 1.655 63.954 62.300 -0.002 0.000 1.036 104 V CB -0.661 31.177 31.823 0.026 0.000 0.664 104 V HN 0.380 nan 8.190 nan 0.000 0.453 105 K N 0.132 120.571 120.400 0.065 0.000 2.063 105 K HA -0.236 4.102 4.320 0.029 0.000 0.208 105 K C 2.367 179.032 176.600 0.108 0.000 1.048 105 K CA 1.729 58.062 56.287 0.076 0.000 0.928 105 K CB -0.312 32.227 32.500 0.064 0.000 0.713 105 K HN 0.357 nan 8.250 nan 0.000 0.442 106 R N 1.070 121.639 120.500 0.114 0.000 2.073 106 R HA -0.149 4.209 4.340 0.029 0.000 0.234 106 R C 2.210 178.664 176.300 0.256 0.000 1.134 106 R CA 1.618 57.827 56.100 0.182 0.000 0.952 106 R CB -0.262 30.137 30.300 0.165 0.000 0.850 106 R HN 0.197 nan 8.270 nan 0.000 0.433 107 A N 1.034 123.973 122.820 0.198 0.000 1.929 107 A HA -0.125 4.213 4.320 0.029 0.000 0.216 107 A C 1.642 179.302 177.584 0.128 0.000 1.176 107 A CA 1.620 53.783 52.037 0.210 0.000 0.628 107 A CB -0.340 18.824 19.000 0.272 0.000 0.816 107 A HN 0.410 nan 8.150 nan 0.000 0.444 108 D N 0.211 120.676 120.400 0.108 0.000 2.178 108 D HA 0.004 4.661 4.640 0.029 0.000 0.202 108 D C 2.003 178.342 176.300 0.066 0.000 0.974 108 D CA 1.290 55.334 54.000 0.072 0.000 0.841 108 D CB -0.329 40.509 40.800 0.063 0.000 0.953 108 D HN 0.421 nan 8.370 nan 0.000 0.478 109 A N -0.148 122.745 122.820 0.121 0.000 2.216 109 A HA 0.277 4.614 4.320 0.029 0.000 0.214 109 A C 1.816 179.409 177.584 0.015 0.000 1.160 109 A CA 1.480 53.604 52.037 0.146 0.000 0.725 109 A CB -0.253 18.927 19.000 0.300 0.000 0.784 109 A HN 0.300 nan 8.150 nan 0.000 0.472 110 G N -2.807 105.964 108.800 -0.050 0.000 2.179 110 G HA2 -0.192 3.786 3.960 0.029 0.000 0.220 110 G HA3 -0.192 3.786 3.960 0.029 0.000 0.220 110 G C -0.046 174.608 174.900 -0.410 0.000 0.990 110 G CA -0.074 44.871 45.100 -0.258 0.000 0.646 110 G HN 0.314 nan 8.290 nan 0.000 0.517 111 F N 0.619 120.542 119.950 -0.046 0.000 2.379 111 F HA 0.592 5.136 4.527 0.030 0.000 0.332 111 F C 1.131 176.891 175.800 -0.067 0.000 1.096 111 F CA -0.893 57.085 58.000 -0.038 0.000 1.105 111 F CB 1.556 40.570 39.000 0.023 0.000 1.189 111 F HN -0.055 nan 8.300 nan 0.000 0.515 112 V N 3.291 123.277 119.914 0.121 0.000 2.529 112 V HA -0.126 4.011 4.120 0.029 0.000 0.292 112 V C -0.621 175.680 176.094 0.346 0.000 1.028 112 V CA -0.066 62.303 62.300 0.114 0.000 1.074 112 V CB -0.110 31.763 31.823 0.083 0.000 0.958 112 V HN 0.612 nan 8.190 nan 0.000 0.481 113 Y N 5.919 126.495 120.300 0.460 0.000 2.356 113 Y HA 0.586 5.154 4.550 0.029 0.000 0.334 113 Y C 0.375 176.369 175.900 0.156 0.000 0.958 113 Y CA -0.174 58.076 58.100 0.250 0.000 1.196 113 Y CB 1.193 39.771 38.460 0.197 0.000 1.137 113 Y HN 0.780 nan 8.280 nan 0.000 0.485 114 S N 2.411 117.835 115.700 -0.460 0.000 2.740 114 S HA 0.371 4.858 4.470 0.029 0.000 0.300 114 S C 0.399 174.735 174.600 -0.440 0.000 1.147 114 S CA -0.848 57.147 58.200 -0.342 0.000 0.871 114 S CB 1.701 64.841 63.200 -0.100 0.000 1.173 114 S HN 0.781 nan 8.310 nan 0.000 0.510 115 E N 0.258 120.360 120.200 -0.164 0.000 2.153 115 E HA -0.116 4.251 4.350 0.029 0.000 0.194 115 E C 2.184 178.699 176.600 -0.143 0.000 0.988 115 E CA 1.218 57.631 56.400 0.022 0.000 0.811 115 E CB -0.397 29.464 29.700 0.269 0.000 0.746 115 E HN 0.701 nan 8.360 nan 0.000 0.466 116 A N 0.731 123.441 122.820 -0.183 0.000 1.902 116 A HA -0.154 4.184 4.320 0.029 0.000 0.217 116 A C 2.466 179.897 177.584 -0.256 0.000 1.181 116 A CA 1.193 53.079 52.037 -0.252 0.000 0.623 116 A CB -0.613 18.289 19.000 -0.163 0.000 0.818 116 A HN 0.114 nan 8.150 nan 0.000 0.443 117 V N -0.034 119.743 119.914 -0.228 0.000 2.261 117 V HA -0.267 3.870 4.120 0.029 0.000 0.246 117 V C 3.084 179.042 176.094 -0.227 0.000 1.047 117 V CA 2.024 64.176 62.300 -0.246 0.000 1.015 117 V CB -1.415 30.331 31.823 -0.128 0.000 0.642 117 V HN 0.617 nan 8.190 nan 0.000 0.446 118 A N -0.570 122.192 122.820 -0.098 0.000 1.948 118 A HA -0.296 4.042 4.320 0.029 0.000 0.220 118 A C 2.563 180.217 177.584 0.117 0.000 1.177 118 A CA 2.558 54.693 52.037 0.163 0.000 0.636 118 A CB -0.813 18.326 19.000 0.233 0.000 0.815 118 A HN 0.512 nan 8.150 nan 0.000 0.449 119 S N -1.763 113.798 115.700 -0.231 0.000 2.371 119 S HA -0.197 4.290 4.470 0.029 0.000 0.224 119 S C 1.957 176.448 174.600 -0.181 0.000 1.029 119 S CA 1.382 59.256 58.200 -0.543 0.000 0.978 119 S CB -0.598 61.841 63.200 -1.268 0.000 0.833 119 S HN 0.788 nan 8.310 nan 0.000 0.466 120 H N -1.207 117.686 119.070 -0.295 0.000 2.353 120 H HA -0.117 4.455 4.556 0.028 0.000 0.300 120 H C 1.870 177.134 175.328 -0.108 0.000 1.090 120 H CA 1.914 57.824 56.048 -0.229 0.000 1.327 120 H CB -0.215 29.370 29.762 -0.295 0.000 1.383 120 H HN 0.602 nan 8.280 nan 0.000 0.508 121 Y N -0.565 119.690 120.300 -0.075 0.000 2.181 121 Y HA -0.281 4.286 4.550 0.028 0.000 0.288 121 Y C 2.878 178.730 175.900 -0.080 0.000 1.146 121 Y CA 0.713 58.743 58.100 -0.116 0.000 1.164 121 Y CB -0.073 38.374 38.460 -0.021 0.000 0.982 121 Y HN 0.281 nan 8.280 nan 0.000 0.515 122 M N 0.568 120.262 119.600 0.157 0.000 2.175 122 M HA -0.158 4.340 4.480 0.029 0.000 0.264 122 M C 2.109 178.441 176.300 0.052 0.000 1.063 122 M CA 1.555 56.928 55.300 0.123 0.000 1.119 122 M CB -0.451 32.287 32.600 0.229 0.000 1.377 122 M HN -0.006 nan 8.290 nan 0.000 0.415 123 R N -0.499 120.022 120.500 0.036 0.000 2.081 123 R HA -0.189 4.169 4.340 0.029 0.000 0.235 123 R C 2.105 178.365 176.300 -0.067 0.000 1.131 123 R CA 2.069 58.175 56.100 0.010 0.000 0.960 123 R CB -0.228 30.095 30.300 0.039 0.000 0.856 123 R HN 0.589 nan 8.270 nan 0.000 0.436 124 Q N -0.062 119.639 119.800 -0.165 0.000 2.119 124 Q HA -0.128 4.229 4.340 0.029 0.000 0.201 124 Q C 2.159 177.993 176.000 -0.276 0.000 0.972 124 Q CA 1.538 57.071 55.803 -0.450 0.000 0.847 124 Q CB -0.040 28.310 28.738 -0.647 0.000 0.903 124 Q HN 0.432 nan 8.270 nan 0.000 0.433 125 I N 0.395 120.884 120.570 -0.134 0.000 2.252 125 I HA -0.262 3.925 4.170 0.029 0.000 0.245 125 I C 2.092 178.156 176.117 -0.090 0.000 1.102 125 I CA 1.032 62.281 61.300 -0.085 0.000 1.385 125 I CB -0.238 37.724 38.000 -0.064 0.000 1.064 125 I HN 0.196 nan 8.210 nan 0.000 0.414 126 L N 0.416 121.591 121.223 -0.079 0.000 2.093 126 L HA -0.165 4.193 4.340 0.029 0.000 0.208 126 L C 2.480 179.280 176.870 -0.116 0.000 1.085 126 L CA 1.288 56.070 54.840 -0.098 0.000 0.755 126 L CB -0.489 41.536 42.059 -0.056 0.000 0.904 126 L HN 0.246 nan 8.230 nan 0.000 0.435 127 E N 0.198 120.359 120.200 -0.065 0.000 2.110 127 E HA -0.218 4.149 4.350 0.029 0.000 0.193 127 E C 2.308 178.850 176.600 -0.097 0.000 0.988 127 E CA 1.141 57.541 56.400 0.000 0.000 0.804 127 E CB -0.162 29.621 29.700 0.138 0.000 0.745 127 E HN 0.508 nan 8.360 nan 0.000 0.458 128 A N 1.209 123.963 122.820 -0.109 0.000 1.877 128 A HA -0.151 4.186 4.320 0.029 0.000 0.216 128 A C 2.199 179.711 177.584 -0.120 0.000 1.186 128 A CA 1.051 52.971 52.037 -0.194 0.000 0.620 128 A CB -0.643 18.380 19.000 0.038 0.000 0.822 128 A HN 0.128 nan 8.150 nan 0.000 0.443 129 L N -0.984 120.148 121.223 -0.152 0.000 2.083 129 L HA -0.171 4.187 4.340 0.029 0.000 0.209 129 L C 2.766 179.375 176.870 -0.435 0.000 1.083 129 L CA 1.653 56.315 54.840 -0.297 0.000 0.752 129 L CB -0.436 41.400 42.059 -0.372 0.000 0.899 129 L HN 0.505 nan 8.230 nan 0.000 0.433 130 R N -0.520 119.777 120.500 -0.338 0.000 2.091 130 R HA -0.265 4.092 4.340 0.029 0.000 0.238 130 R C 2.468 178.729 176.300 -0.064 0.000 1.136 130 R CA 1.868 57.759 56.100 -0.347 0.000 0.959 130 R CB -0.494 29.616 30.300 -0.317 0.000 0.856 130 R HN 0.315 nan 8.270 nan 0.000 0.437 131 Y N 0.502 120.712 120.300 -0.150 0.000 2.200 131 Y HA -0.228 4.335 4.550 0.022 0.000 0.290 131 Y C 2.273 178.190 175.900 0.028 0.000 1.137 131 Y CA 1.494 59.559 58.100 -0.059 0.000 1.163 131 Y CB -0.611 37.712 38.460 -0.228 0.000 0.988 131 Y HN 0.147 nan 8.280 nan 0.000 0.518 132 C N 0.325 119.607 119.300 -0.030 0.000 2.413 132 C HA -0.245 4.232 4.460 0.029 0.000 0.277 132 C C 2.610 177.688 174.990 0.146 0.000 1.228 132 C CA 1.855 60.903 59.018 0.050 0.000 1.731 132 C CB -1.562 26.320 27.740 0.237 0.000 2.042 132 C HN 0.662 nan 8.230 nan 0.000 0.468 133 H N -0.292 118.794 119.070 0.027 0.000 2.423 133 H HA -0.122 4.449 4.556 0.026 0.000 0.297 133 H C 1.749 177.146 175.328 0.116 0.000 1.075 133 H CA 0.979 57.082 56.048 0.090 0.000 1.342 133 H CB -0.115 29.725 29.762 0.129 0.000 1.395 133 H HN 0.483 nan 8.280 nan 0.000 0.530 134 D N 0.619 121.156 120.400 0.229 0.000 2.149 134 D HA -0.126 4.532 4.640 0.029 0.000 0.198 134 D C 1.272 177.587 176.300 0.025 0.000 0.990 134 D CA 0.964 55.053 54.000 0.148 0.000 0.839 134 D CB -0.249 40.621 40.800 0.117 0.000 0.948 134 D HN 0.403 nan 8.370 nan 0.000 0.460 135 N N 0.861 119.522 118.700 -0.066 0.000 2.314 135 N HA -0.021 4.736 4.740 0.029 0.000 0.200 135 N C -0.225 175.274 175.510 -0.017 0.000 1.135 135 N CA -0.003 52.993 53.050 -0.090 0.000 0.835 135 N CB 0.316 38.670 38.487 -0.222 0.000 0.989 135 N HN 0.101 nan 8.380 nan 0.000 0.478 136 N N 0.628 119.344 118.700 0.028 0.000 2.725 136 N HA -0.195 4.563 4.740 0.029 0.000 0.249 136 N C -0.665 174.867 175.510 0.038 0.000 1.103 136 N CA 0.713 53.779 53.050 0.026 0.000 0.707 136 N CB -1.312 37.179 38.487 0.006 0.000 1.043 136 N HN 0.383 nan 8.380 nan 0.000 0.553 137 I N 1.451 122.075 120.570 0.089 0.000 2.354 137 I HA 0.370 4.557 4.170 0.029 0.000 0.292 137 I C 0.901 177.152 176.117 0.223 0.000 0.989 137 I CA -0.847 60.536 61.300 0.138 0.000 1.188 137 I CB 1.126 39.215 38.000 0.149 0.000 1.342 137 I HN 0.042 nan 8.210 nan 0.000 0.457 138 I N 2.699 123.377 120.570 0.180 0.000 2.460 138 I HA 0.356 4.543 4.170 0.029 0.000 0.298 138 I C 0.940 177.204 176.117 0.246 0.000 0.989 138 I CA -0.471 60.970 61.300 0.236 0.000 1.173 138 I CB 1.507 39.598 38.000 0.151 0.000 1.338 138 I HN 0.639 nan 8.210 nan 0.000 0.456 139 H N 6.098 125.258 119.070 0.150 0.000 2.343 139 H HA 0.053 4.626 4.556 0.028 0.000 0.303 139 H C 0.869 176.190 175.328 -0.012 0.000 1.068 139 H CA 1.834 57.869 56.048 -0.023 0.000 1.359 139 H CB 0.395 30.041 29.762 -0.194 0.000 1.402 139 H HN 0.825 nan 8.280 nan 0.000 0.515 140 R N -0.681 119.941 120.500 0.202 0.000 3.884 140 R HA -0.189 4.168 4.340 0.029 0.000 0.464 140 R C -0.353 176.028 176.300 0.135 0.000 0.963 140 R CA 1.322 57.500 56.100 0.129 0.000 1.408 140 R CB -1.595 28.759 30.300 0.089 0.000 2.054 140 R HN 0.331 nan 8.270 nan 0.000 0.522 141 D N 0.383 120.955 120.400 0.287 0.000 2.837 141 D HA 0.181 4.838 4.640 0.029 0.000 0.340 141 D C -0.732 175.657 176.300 0.148 0.000 1.451 141 D CA -0.132 53.987 54.000 0.199 0.000 0.798 141 D CB 0.802 41.655 40.800 0.088 0.000 1.169 141 D HN -0.026 nan 8.370 nan 0.000 0.449 142 V N 2.660 122.598 119.914 0.040 0.000 2.450 142 V HA 0.222 4.359 4.120 0.029 0.000 0.281 142 V C 0.504 176.463 176.094 -0.226 0.000 1.019 142 V CA 0.602 62.780 62.300 -0.203 0.000 1.062 142 V CB 0.223 31.967 31.823 -0.132 0.000 0.979 142 V HN 0.298 nan 8.190 nan 0.000 0.477 143 K N 4.285 124.461 120.400 -0.372 0.000 2.615 143 K HA 0.496 4.833 4.320 0.029 0.000 0.291 143 K C -2.906 173.476 176.600 -0.364 0.000 1.017 143 K CA -1.557 54.333 56.287 -0.661 0.000 0.882 143 K CB 1.390 33.105 32.500 -1.308 0.000 1.522 143 K HN 0.061 nan 8.250 nan 0.000 0.412 144 P HA -0.162 nan 4.420 nan 0.000 0.216 144 P C 0.489 177.707 177.300 -0.138 0.000 1.150 144 P CA 1.436 64.459 63.100 -0.129 0.000 0.843 144 P CB 0.150 31.847 31.700 -0.004 0.000 0.787 145 E N -0.916 119.194 120.200 -0.149 0.000 2.153 145 E HA -0.138 4.229 4.350 0.029 0.000 0.194 145 E C 1.343 177.894 176.600 -0.082 0.000 0.988 145 E CA 0.973 57.320 56.400 -0.087 0.000 0.811 145 E CB -0.708 28.947 29.700 -0.075 0.000 0.746 145 E HN 0.236 nan 8.360 nan 0.000 0.466 146 N N -0.350 118.277 118.700 -0.122 0.000 2.398 146 N HA 0.014 4.772 4.740 0.029 0.000 0.188 146 N C -0.864 174.581 175.510 -0.108 0.000 1.122 146 N CA 0.209 53.197 53.050 -0.103 0.000 0.866 146 N CB 0.917 39.335 38.487 -0.115 0.000 0.970 146 N HN -0.068 nan 8.380 nan 0.000 0.462 147 V N 2.299 122.143 119.914 -0.117 0.000 2.326 147 V HA 0.383 4.520 4.120 0.029 0.000 0.281 147 V C -0.132 175.896 176.094 -0.111 0.000 1.015 147 V CA -0.619 61.614 62.300 -0.111 0.000 0.823 147 V CB 1.410 33.153 31.823 -0.134 0.000 1.009 147 V HN -0.027 nan 8.190 nan 0.000 0.436 148 L N 4.702 125.873 121.223 -0.087 0.000 2.331 148 L HA 0.600 4.957 4.340 0.029 0.000 0.275 148 L C -0.476 176.334 176.870 -0.101 0.000 1.022 148 L CA -0.955 53.829 54.840 -0.093 0.000 0.812 148 L CB 1.792 43.799 42.059 -0.087 0.000 1.257 148 L HN 0.340 nan 8.230 nan 0.000 0.435 149 L N 1.441 122.595 121.223 -0.114 0.000 2.426 149 L HA 0.191 4.548 4.340 0.029 0.000 0.271 149 L C 1.192 178.016 176.870 -0.077 0.000 1.169 149 L CA 0.673 55.459 54.840 -0.089 0.000 0.836 149 L CB 1.284 43.294 42.059 -0.082 0.000 1.112 149 L HN 0.797 nan 8.230 nan 0.000 0.465 150 A N 1.896 124.691 122.820 -0.042 0.000 2.014 150 A HA 0.100 4.438 4.320 0.029 0.000 0.218 150 A C 0.836 178.382 177.584 -0.063 0.000 1.163 150 A CA 1.357 53.364 52.037 -0.050 0.000 0.652 150 A CB -0.308 18.687 19.000 -0.009 0.000 0.808 150 A HN 0.743 nan 8.150 nan 0.000 0.449 151 S N -2.228 113.449 115.700 -0.038 0.000 2.656 151 S HA 0.519 5.006 4.470 0.029 0.000 0.273 151 S C -0.827 173.761 174.600 -0.019 0.000 1.168 151 S CA -0.913 57.271 58.200 -0.026 0.000 0.817 151 S CB 1.056 64.256 63.200 0.000 0.000 1.146 151 S HN 0.127 nan 8.310 nan 0.000 0.475 152 K N 1.181 121.575 120.400 -0.009 0.000 2.502 152 K HA 0.321 4.658 4.320 0.029 0.000 0.244 152 K C -0.566 176.028 176.600 -0.010 0.000 1.249 152 K CA 0.152 56.435 56.287 -0.006 0.000 1.193 152 K CB -0.183 32.319 32.500 0.003 0.000 1.674 152 K HN 0.499 nan 8.250 nan 0.000 0.302 153 E N 0.050 120.240 120.200 -0.015 0.000 2.367 153 E HA 0.184 4.552 4.350 0.029 0.000 0.273 153 E C -0.046 176.526 176.600 -0.047 0.000 0.903 153 E CA -0.801 55.577 56.400 -0.037 0.000 0.764 153 E CB 1.390 31.078 29.700 -0.020 0.000 1.252 153 E HN 0.108 nan 8.360 nan 0.000 0.446 154 N N 0.306 118.930 118.700 -0.127 0.000 2.381 154 N HA -0.106 4.651 4.740 0.029 0.000 0.182 154 N C 1.278 176.763 175.510 -0.042 0.000 1.025 154 N CA 1.106 54.070 53.050 -0.144 0.000 0.888 154 N CB 0.091 38.347 38.487 -0.385 0.000 0.965 154 N HN 0.399 nan 8.380 nan 0.000 0.438 155 S N -1.067 114.620 115.700 -0.021 0.000 2.568 155 S HA 0.432 4.919 4.470 0.029 0.000 0.232 155 S C 0.527 175.163 174.600 0.059 0.000 0.975 155 S CA -0.664 57.553 58.200 0.029 0.000 0.949 155 S CB 0.191 63.403 63.200 0.020 0.000 0.829 155 S HN 0.224 nan 8.310 nan 0.000 0.479 156 A N 3.930 126.783 122.820 0.056 0.000 2.546 156 A HA 0.471 4.808 4.320 0.029 0.000 0.243 156 A C -1.886 175.755 177.584 0.096 0.000 1.063 156 A CA -0.987 51.086 52.037 0.060 0.000 0.757 156 A CB -0.410 18.611 19.000 0.036 0.000 0.991 156 A HN 0.477 nan 8.150 nan 0.000 0.503 157 P HA 0.232 nan 4.420 nan 0.000 0.269 157 P C 0.001 177.368 177.300 0.111 0.000 1.215 157 P CA -0.004 63.178 63.100 0.137 0.000 0.780 157 P CB 0.574 32.368 31.700 0.157 0.000 0.898 158 V N -0.537 119.443 119.914 0.110 0.000 2.716 158 V HA 0.603 4.741 4.120 0.029 0.000 0.304 158 V C -0.098 176.080 176.094 0.141 0.000 1.053 158 V CA -0.589 61.730 62.300 0.031 0.000 0.984 158 V CB 1.095 32.856 31.823 -0.103 0.000 1.021 158 V HN 0.421 nan 8.190 nan 0.000 0.467 159 K N 2.799 123.249 120.400 0.084 0.000 2.464 159 K HA 0.574 4.912 4.320 0.029 0.000 0.253 159 K C -1.526 175.126 176.600 0.086 0.000 0.933 159 K CA -0.883 55.488 56.287 0.140 0.000 0.801 159 K CB 2.569 35.150 32.500 0.134 0.000 1.271 159 K HN 0.671 nan 8.250 nan 0.000 0.430 160 L N 1.799 123.100 121.223 0.130 0.000 2.367 160 L HA 0.450 4.808 4.340 0.029 0.000 0.275 160 L C 0.100 177.127 176.870 0.262 0.000 1.129 160 L CA 0.833 55.731 54.840 0.097 0.000 0.839 160 L CB 0.845 42.938 42.059 0.057 0.000 1.133 160 L HN 0.816 nan 8.230 nan 0.000 0.453 161 G N 2.175 111.071 108.800 0.161 0.000 3.176 161 G HA2 0.397 4.375 3.960 0.029 0.000 0.272 161 G HA3 0.397 4.375 3.960 0.029 0.000 0.272 161 G C -0.948 174.073 174.900 0.201 0.000 1.349 161 G CA -0.354 44.886 45.100 0.234 0.000 0.953 161 G HN 0.613 nan 8.290 nan 0.000 0.559 162 D N -1.607 118.872 120.400 0.132 0.000 3.278 162 D HA -0.171 4.487 4.640 0.029 0.000 0.233 162 D C -0.269 176.022 176.300 -0.017 0.000 1.149 162 D CA 0.301 54.341 54.000 0.067 0.000 0.957 162 D CB -1.022 39.786 40.800 0.014 0.000 0.913 162 D HN 0.220 nan 8.370 nan 0.000 0.409 163 F N 0.120 120.064 119.950 -0.011 0.000 2.798 163 F HA 0.362 4.906 4.527 0.027 0.000 0.291 163 F C 2.184 177.945 175.800 -0.065 0.000 1.174 163 F CA 0.216 58.151 58.000 -0.108 0.000 1.392 163 F CB 0.391 39.418 39.000 0.044 0.000 0.966 163 F HN 0.333 nan 8.300 nan 0.000 0.509 164 G N 0.114 108.949 108.800 0.058 0.000 2.432 164 G HA2 -0.170 3.807 3.960 0.029 0.000 0.219 164 G HA3 -0.170 3.807 3.960 0.029 0.000 0.219 164 G C 1.465 176.406 174.900 0.068 0.000 1.135 164 G CA 1.423 46.576 45.100 0.089 0.000 0.767 164 G HN 0.363 nan 8.290 nan 0.000 0.550 165 V N -2.670 117.238 119.914 -0.010 0.000 3.578 165 V HA 0.727 4.864 4.120 0.029 0.000 0.290 165 V C 1.193 177.280 176.094 -0.012 0.000 1.376 165 V CA -0.346 61.958 62.300 0.006 0.000 1.083 165 V CB -0.470 31.359 31.823 0.009 0.000 0.911 165 V HN 0.388 nan 8.190 nan 0.000 0.433 166 A N 0.857 123.646 122.820 -0.051 0.000 2.507 166 A HA 0.585 4.923 4.320 0.029 0.000 0.235 166 A C -0.303 177.337 177.584 0.095 0.000 1.070 166 A CA 0.372 52.425 52.037 0.027 0.000 0.768 166 A CB 0.303 19.412 19.000 0.181 0.000 1.011 166 A HN 0.670 nan 8.150 nan 0.000 0.502 167 I N -0.222 120.414 120.570 0.108 0.000 2.802 167 I HA 0.304 4.491 4.170 0.029 0.000 0.298 167 I C -0.436 175.727 176.117 0.077 0.000 1.176 167 I CA -0.535 60.815 61.300 0.083 0.000 1.025 167 I CB 2.058 40.095 38.000 0.063 0.000 1.243 167 I HN 0.827 nan 8.210 nan 0.000 0.424 168 Q N 5.681 125.512 119.800 0.052 0.000 2.274 168 Q HA 0.520 4.877 4.340 0.029 0.000 0.256 168 Q C -1.452 174.552 176.000 0.007 0.000 0.927 168 Q CA -0.565 55.258 55.803 0.033 0.000 0.939 168 Q CB 1.151 29.905 28.738 0.026 0.000 1.201 168 Q HN 0.524 nan 8.270 nan 0.000 0.426 169 L N 2.448 123.668 121.223 -0.005 0.000 2.418 169 L HA 0.533 4.890 4.340 0.029 0.000 0.265 169 L C 0.925 177.780 176.870 -0.025 0.000 1.143 169 L CA -0.575 54.248 54.840 -0.030 0.000 0.809 169 L CB 0.641 42.675 42.059 -0.042 0.000 1.124 169 L HN 0.725 nan 8.230 nan 0.000 0.456 170 G N -0.132 108.648 108.800 -0.034 0.000 2.543 170 G HA2 0.152 4.130 3.960 0.029 0.000 0.267 170 G HA3 0.152 4.130 3.960 0.029 0.000 0.267 170 G C 0.514 175.398 174.900 -0.026 0.000 1.406 170 G CA -0.245 44.839 45.100 -0.026 0.000 1.048 170 G HN 0.711 nan 8.290 nan 0.000 0.548 171 E N -0.513 119.674 120.200 -0.023 0.000 2.171 171 E HA -0.214 4.154 4.350 0.029 0.000 0.197 171 E C 2.634 179.219 176.600 -0.024 0.000 0.997 171 E CA 2.079 58.466 56.400 -0.020 0.000 0.810 171 E CB -0.207 29.483 29.700 -0.017 0.000 0.738 171 E HN 0.412 nan 8.360 nan 0.000 0.467 172 S N -1.318 114.364 115.700 -0.031 0.000 2.402 172 S HA -0.023 4.465 4.470 0.029 0.000 0.229 172 S C 1.845 176.423 174.600 -0.037 0.000 1.021 172 S CA 1.110 59.289 58.200 -0.035 0.000 0.974 172 S CB -0.405 62.769 63.200 -0.044 0.000 0.800 172 S HN 0.633 nan 8.310 nan 0.000 0.484 173 G N 0.453 109.227 108.800 -0.043 0.000 2.141 173 G HA2 -0.177 3.801 3.960 0.029 0.000 0.242 173 G HA3 -0.177 3.801 3.960 0.029 0.000 0.242 173 G C -0.212 174.650 174.900 -0.064 0.000 0.982 173 G CA 0.337 45.410 45.100 -0.045 0.000 0.662 173 G HN 0.596 nan 8.290 nan 0.000 0.527 174 L N -0.045 121.126 121.223 -0.087 0.000 2.388 174 L HA 0.825 5.183 4.340 0.029 0.000 0.264 174 L C 0.493 177.246 176.870 -0.195 0.000 0.998 174 L CA -1.471 53.285 54.840 -0.141 0.000 0.817 174 L CB 2.305 44.293 42.059 -0.118 0.000 1.338 174 L HN 0.242 nan 8.230 nan 0.000 0.414 175 V N -0.762 118.941 119.914 -0.351 0.000 3.113 175 V HA 1.003 5.140 4.120 0.029 0.000 0.316 175 V C -0.420 175.371 176.094 -0.506 0.000 1.125 175 V CA -0.724 61.347 62.300 -0.381 0.000 1.026 175 V CB 1.859 33.456 31.823 -0.377 0.000 1.080 175 V HN 0.849 nan 8.190 nan 0.000 0.444 176 A N 0.941 123.567 122.820 -0.324 0.000 2.679 176 A HA 0.874 5.212 4.320 0.029 0.000 0.288 176 A C 0.034 177.555 177.584 -0.105 0.000 1.160 176 A CA 0.166 52.068 52.037 -0.225 0.000 0.763 176 A CB 0.508 19.426 19.000 -0.137 0.000 1.270 176 A HN 1.700 nan 8.150 nan 0.000 0.417 177 G N 0.277 109.058 108.800 -0.031 0.000 2.782 177 G HA2 0.746 4.723 3.960 0.029 0.000 0.201 177 G HA3 0.746 4.723 3.960 0.029 0.000 0.201 177 G C 0.598 175.536 174.900 0.064 0.000 1.374 177 G CA -0.508 44.615 45.100 0.040 0.000 1.039 177 G HN 2.208 nan 8.290 nan 0.000 0.576 178 G N -0.884 107.942 108.800 0.043 0.000 3.055 178 G HA2 -0.100 3.878 3.960 0.029 0.000 0.654 178 G HA3 -0.100 3.878 3.960 0.029 0.000 0.654 178 G C -0.163 174.761 174.900 0.041 0.000 1.134 178 G CA -0.473 44.647 45.100 0.034 0.000 1.049 178 G HN 0.650 nan 8.290 nan 0.000 0.458 179 R N 0.276 120.758 120.500 -0.030 0.000 2.483 179 R HA 0.315 4.672 4.340 0.029 0.000 0.329 179 R C 0.487 176.773 176.300 -0.024 0.000 0.961 179 R CA 0.156 56.207 56.100 -0.082 0.000 1.041 179 R CB 1.092 31.310 30.300 -0.136 0.000 0.930 179 R HN 0.561 nan 8.270 nan 0.000 0.413 180 V N 2.985 122.882 119.914 -0.028 0.000 2.680 180 V HA 0.847 4.985 4.120 0.029 0.000 0.309 180 V C 0.321 176.416 176.094 0.002 0.000 1.052 180 V CA 0.654 62.963 62.300 0.015 0.000 0.908 180 V CB 1.607 33.466 31.823 0.060 0.000 1.001 180 V HN 1.007 nan 8.190 nan 0.000 0.431 181 G N 4.220 113.045 108.800 0.042 0.000 2.352 181 G HA2 -0.008 3.970 3.960 0.029 0.000 0.324 181 G HA3 -0.008 3.970 3.960 0.029 0.000 0.324 181 G C -0.394 174.573 174.900 0.111 0.000 1.249 181 G CA -0.220 44.921 45.100 0.068 0.000 1.053 181 G HN 1.007 nan 8.290 nan 0.000 0.492 182 T N 2.953 117.607 114.554 0.168 0.000 2.749 182 T HA 0.548 4.915 4.350 0.029 0.000 0.287 182 T C -1.261 173.624 174.700 0.308 0.000 0.970 182 T CA -0.547 61.697 62.100 0.241 0.000 0.980 182 T CB 1.950 70.985 68.868 0.278 0.000 0.924 182 T HN 0.293 nan 8.240 nan 0.000 0.456 183 P HA -0.206 nan 4.420 nan 0.000 0.218 183 P C 1.471 178.846 177.300 0.125 0.000 1.154 183 P CA 1.310 64.525 63.100 0.192 0.000 0.872 183 P CB 0.077 31.741 31.700 -0.059 0.000 0.790 184 H N -2.888 116.300 119.070 0.197 0.000 2.518 184 H HA -0.002 4.571 4.556 0.029 0.000 0.289 184 H C 1.139 176.332 175.328 -0.226 0.000 1.051 184 H CA 1.071 57.114 56.048 -0.009 0.000 1.280 184 H CB -0.348 29.351 29.762 -0.106 0.000 1.380 184 H HN 0.268 nan 8.280 nan 0.000 0.566 185 F N -0.721 119.421 119.950 0.320 0.000 2.682 185 F HA 0.237 4.781 4.527 0.028 0.000 0.308 185 F C 0.911 176.886 175.800 0.292 0.000 1.093 185 F CA -0.254 57.939 58.000 0.321 0.000 1.244 185 F CB 0.229 39.367 39.000 0.230 0.000 1.052 185 F HN -0.121 nan 8.300 nan 0.000 0.573 186 M N 1.305 121.058 119.600 0.255 0.000 2.219 186 M HA 0.325 4.823 4.480 0.029 0.000 0.353 186 M C 0.605 176.678 176.300 -0.377 0.000 1.304 186 M CA -0.312 54.975 55.300 -0.021 0.000 1.115 186 M CB 0.689 33.244 32.600 -0.075 0.000 1.664 186 M HN 0.146 nan 8.290 nan 0.000 0.459 187 A N 6.351 128.792 122.820 -0.632 0.000 2.425 187 A HA 0.293 4.630 4.320 0.029 0.000 0.242 187 A C -1.495 175.486 177.584 -1.006 0.000 1.077 187 A CA -1.225 50.050 52.037 -1.269 0.000 0.781 187 A CB -0.379 18.199 19.000 -0.704 0.000 1.020 187 A HN 0.652 nan 8.150 nan 0.000 0.494 188 P HA -0.211 nan 4.420 nan 0.000 0.216 188 P C 1.054 178.076 177.300 -0.463 0.000 1.150 188 P CA 1.652 64.333 63.100 -0.698 0.000 0.837 188 P CB 0.023 31.364 31.700 -0.599 0.000 0.786 189 E N 0.288 120.248 120.200 -0.400 0.000 2.204 189 E HA -0.071 4.296 4.350 0.029 0.000 0.194 189 E C 1.905 178.356 176.600 -0.247 0.000 0.989 189 E CA 0.970 57.226 56.400 -0.240 0.000 0.824 189 E CB -1.345 28.279 29.700 -0.126 0.000 0.756 189 E HN 0.103 nan 8.360 nan 0.000 0.477 190 V N 1.589 121.251 119.914 -0.420 0.000 2.379 190 V HA -0.186 3.951 4.120 0.029 0.000 0.245 190 V C 2.706 178.560 176.094 -0.400 0.000 1.044 190 V CA 1.330 63.337 62.300 -0.488 0.000 1.036 190 V CB -0.272 31.163 31.823 -0.647 0.000 0.664 190 V HN 0.100 nan 8.190 nan 0.000 0.453 191 V N -0.097 119.525 119.914 -0.487 0.000 2.332 191 V HA -0.280 3.857 4.120 0.029 0.000 0.248 191 V C 2.256 178.091 176.094 -0.433 0.000 1.055 191 V CA 2.018 63.949 62.300 -0.615 0.000 1.038 191 V CB -0.705 30.708 31.823 -0.683 0.000 0.651 191 V HN 0.509 nan 8.190 nan 0.000 0.450 192 K N -0.683 119.531 120.400 -0.310 0.000 2.525 192 K HA 0.106 4.443 4.320 0.029 0.000 0.192 192 K C 0.790 177.303 176.600 -0.145 0.000 1.029 192 K CA 0.046 56.210 56.287 -0.205 0.000 1.029 192 K CB -0.018 32.381 32.500 -0.167 0.000 0.814 192 K HN 0.312 nan 8.250 nan 0.000 0.503 193 R N 0.758 121.174 120.500 -0.140 0.000 3.651 193 R HA -0.186 4.172 4.340 0.029 0.000 0.292 193 R C -0.944 175.346 176.300 -0.017 0.000 1.161 193 R CA 0.633 56.697 56.100 -0.061 0.000 0.787 193 R CB -2.082 28.177 30.300 -0.067 0.000 1.249 193 R HN 0.395 nan 8.270 nan 0.000 0.476 194 E N 0.577 120.772 120.200 -0.009 0.000 2.345 194 E HA 0.232 4.600 4.350 0.029 0.000 0.259 194 E C -2.180 174.461 176.600 0.068 0.000 1.117 194 E CA -1.997 54.408 56.400 0.008 0.000 0.913 194 E CB 0.571 30.261 29.700 -0.017 0.000 1.057 194 E HN -0.065 nan 8.360 nan 0.000 0.432 195 P HA 0.026 nan 4.420 nan 0.000 0.271 195 P C -1.326 175.987 177.300 0.022 0.000 1.218 195 P CA 0.396 63.457 63.100 -0.066 0.000 0.780 195 P CB 0.203 31.852 31.700 -0.084 0.000 0.901 196 Y N -0.845 119.424 120.300 -0.052 0.000 2.689 196 Y HA 0.827 5.394 4.550 0.028 0.000 0.333 196 Y C -0.128 175.749 175.900 -0.039 0.000 1.208 196 Y CA -0.911 57.158 58.100 -0.051 0.000 1.055 196 Y CB 0.538 38.957 38.460 -0.068 0.000 1.304 196 Y HN 0.629 nan 8.280 nan 0.000 0.455 197 G N 0.696 109.632 108.800 0.226 0.000 2.894 197 G HA2 0.209 4.186 3.960 0.029 0.000 0.164 197 G HA3 0.209 4.186 3.960 0.029 0.000 0.164 197 G C -0.370 174.586 174.900 0.094 0.000 1.180 197 G CA -0.700 44.456 45.100 0.093 0.000 0.997 197 G HN 0.548 nan 8.290 nan 0.000 0.572 198 K N 0.811 121.182 120.400 -0.048 0.000 2.113 198 K HA -0.074 4.263 4.320 0.029 0.000 0.208 198 K C -0.743 175.908 176.600 0.086 0.000 1.047 198 K CA 1.951 58.124 56.287 -0.190 0.000 0.928 198 K CB -0.540 31.735 32.500 -0.375 0.000 0.716 198 K HN 0.142 nan 8.250 nan 0.000 0.446 199 P HA -0.141 nan 4.420 nan 0.000 0.225 199 P C 1.386 178.802 177.300 0.192 0.000 1.148 199 P CA 0.916 64.118 63.100 0.169 0.000 0.779 199 P CB -0.157 31.623 31.700 0.134 0.000 0.780 200 V N -2.919 117.086 119.914 0.151 0.000 2.515 200 V HA -0.165 3.973 4.120 0.029 0.000 0.250 200 V C 1.659 177.878 176.094 0.209 0.000 1.058 200 V CA 1.987 64.355 62.300 0.114 0.000 1.064 200 V CB -1.308 30.489 31.823 -0.044 0.000 0.675 200 V HN -0.029 nan 8.190 nan 0.000 0.461 201 D N 0.678 121.222 120.400 0.240 0.000 2.183 201 D HA -0.030 4.627 4.640 0.029 0.000 0.203 201 D C 2.244 178.662 176.300 0.196 0.000 0.969 201 D CA 1.437 55.578 54.000 0.235 0.000 0.842 201 D CB 0.056 41.046 40.800 0.316 0.000 0.957 201 D HN 0.478 nan 8.370 nan 0.000 0.484 202 V N 0.788 120.837 119.914 0.225 0.000 2.379 202 V HA -0.157 3.981 4.120 0.029 0.000 0.245 202 V C 2.193 178.397 176.094 0.182 0.000 1.044 202 V CA 1.014 63.415 62.300 0.169 0.000 1.036 202 V CB -0.439 31.488 31.823 0.173 0.000 0.664 202 V HN 0.365 nan 8.190 nan 0.000 0.453 203 W N 1.720 123.062 121.300 0.070 0.000 2.317 203 W HA -0.198 4.479 4.660 0.027 0.000 0.318 203 W C 2.267 178.842 176.519 0.093 0.000 1.227 203 W CA 2.375 59.759 57.345 0.065 0.000 1.269 203 W CB -0.958 28.524 29.460 0.038 0.000 1.155 203 W HN 0.346 nan 8.180 nan 0.000 0.484 204 G N 0.432 109.475 108.800 0.405 0.000 2.505 204 G HA2 -0.350 3.628 3.960 0.029 0.000 0.220 204 G HA3 -0.350 3.628 3.960 0.029 0.000 0.220 204 G C 1.644 176.650 174.900 0.178 0.000 1.145 204 G CA 1.579 46.880 45.100 0.334 0.000 0.761 204 G HN 0.390 nan 8.290 nan 0.000 0.571 205 C N 0.648 120.003 119.300 0.093 0.000 2.425 205 C HA 0.104 4.581 4.460 0.029 0.000 0.277 205 C C 3.238 178.229 174.990 0.002 0.000 1.280 205 C CA 0.670 59.710 59.018 0.037 0.000 1.744 205 C CB -1.119 26.631 27.740 0.017 0.000 1.989 205 C HN 0.527 nan 8.230 nan 0.000 0.491 206 G N 0.078 108.835 108.800 -0.072 0.000 2.432 206 G HA2 -0.129 3.849 3.960 0.029 0.000 0.219 206 G HA3 -0.129 3.849 3.960 0.029 0.000 0.219 206 G C 1.637 176.430 174.900 -0.179 0.000 1.135 206 G CA 1.238 46.233 45.100 -0.174 0.000 0.767 206 G HN 0.412 nan 8.290 nan 0.000 0.550 207 V N 1.114 120.924 119.914 -0.172 0.000 2.358 207 V HA -0.096 4.041 4.120 0.029 0.000 0.246 207 V C 2.755 178.898 176.094 0.081 0.000 1.047 207 V CA 1.228 63.465 62.300 -0.105 0.000 1.035 207 V CB -0.322 31.464 31.823 -0.062 0.000 0.658 207 V HN 0.385 nan 8.190 nan 0.000 0.452 208 I N -0.452 120.212 120.570 0.156 0.000 2.179 208 I HA -0.248 3.939 4.170 0.029 0.000 0.242 208 I C 2.444 178.605 176.117 0.072 0.000 1.088 208 I CA 1.381 62.761 61.300 0.134 0.000 1.357 208 I CB -0.408 37.645 38.000 0.088 0.000 1.051 208 I HN 0.312 nan 8.210 nan 0.000 0.409 209 L N 0.571 121.826 121.223 0.054 0.000 2.042 209 L HA -0.254 4.104 4.340 0.029 0.000 0.210 209 L C 2.326 179.213 176.870 0.028 0.000 1.076 209 L CA 1.840 56.700 54.840 0.032 0.000 0.749 209 L CB -0.885 41.160 42.059 -0.024 0.000 0.893 209 L HN 0.101 nan 8.230 nan 0.000 0.432 210 F N -0.013 119.891 119.950 -0.077 0.000 2.065 210 F HA -0.279 4.265 4.527 0.028 0.000 0.298 210 F C 2.269 178.017 175.800 -0.087 0.000 1.112 210 F CA 2.148 60.154 58.000 0.009 0.000 1.212 210 F CB -0.276 38.642 39.000 -0.138 0.000 0.975 210 F HN 0.085 nan 8.300 nan 0.000 0.476 211 I N -0.193 120.424 120.570 0.079 0.000 2.208 211 I HA -0.352 3.835 4.170 0.029 0.000 0.245 211 I C 2.357 178.360 176.117 -0.191 0.000 1.097 211 I CA 1.296 62.494 61.300 -0.170 0.000 1.363 211 I CB -0.631 37.186 38.000 -0.305 0.000 1.051 211 I HN 0.163 nan 8.210 nan 0.000 0.413 212 L N -0.020 121.157 121.223 -0.076 0.000 2.046 212 L HA -0.207 4.150 4.340 0.029 0.000 0.208 212 L C 2.445 179.322 176.870 0.012 0.000 1.077 212 L CA 1.349 56.213 54.840 0.039 0.000 0.747 212 L CB -0.442 41.712 42.059 0.158 0.000 0.896 212 L HN 0.292 nan 8.230 nan 0.000 0.432 213 L N -1.117 119.973 121.223 -0.221 0.000 2.240 213 L HA -0.078 4.279 4.340 0.029 0.000 0.211 213 L C 2.290 178.713 176.870 -0.745 0.000 1.106 213 L CA 1.259 55.809 54.840 -0.483 0.000 0.793 213 L CB -0.138 41.477 42.059 -0.739 0.000 0.927 213 L HN 0.383 nan 8.230 nan 0.000 0.446 214 S N -2.642 112.618 115.700 -0.734 0.000 2.651 214 S HA 0.250 4.737 4.470 0.029 0.000 0.259 214 S C 1.419 175.788 174.600 -0.384 0.000 1.073 214 S CA 0.475 58.206 58.200 -0.781 0.000 1.090 214 S CB 1.172 63.622 63.200 -1.251 0.000 1.042 214 S HN 0.373 nan 8.310 nan 0.000 0.581 215 G N 0.765 109.379 108.800 -0.311 0.000 2.234 215 G HA2 -0.272 3.705 3.960 0.029 0.000 0.260 215 G HA3 -0.272 3.705 3.960 0.029 0.000 0.260 215 G C 0.270 174.984 174.900 -0.310 0.000 0.987 215 G CA 0.148 45.081 45.100 -0.279 0.000 0.625 215 G HN 0.774 nan 8.290 nan 0.000 0.532 216 C N 0.793 119.989 119.300 -0.174 0.000 2.358 216 C HA 0.770 5.248 4.460 0.029 0.000 0.354 216 C C 0.978 175.974 174.990 0.010 0.000 1.183 216 C CA -0.946 58.050 59.018 -0.036 0.000 2.150 216 C CB 0.989 28.835 27.740 0.177 0.000 2.361 216 C HN 0.446 nan 8.230 nan 0.000 0.535 217 L N 3.498 124.690 121.223 -0.051 0.000 2.326 217 L HA 0.267 4.624 4.340 0.029 0.000 0.278 217 L C -1.011 175.755 176.870 -0.172 0.000 1.092 217 L CA -1.039 53.744 54.840 -0.094 0.000 0.810 217 L CB 1.161 43.197 42.059 -0.039 0.000 1.153 217 L HN 0.560 nan 8.230 nan 0.000 0.439 218 P HA -0.079 nan 4.420 nan 0.000 0.221 218 P C -0.278 176.442 177.300 -0.966 0.000 1.150 218 P CA 1.200 63.438 63.100 -1.437 0.000 0.800 218 P CB 0.222 30.580 31.700 -2.236 0.000 0.787 219 F N -0.026 119.891 119.950 -0.054 0.000 2.547 219 F HA 0.494 5.038 4.527 0.028 0.000 0.316 219 F C 0.000 175.899 175.800 0.164 0.000 1.121 219 F CA -1.075 56.897 58.000 -0.047 0.000 0.911 219 F CB 1.485 40.483 39.000 -0.004 0.000 1.179 219 F HN -0.102 nan 8.300 nan 0.000 0.443 220 Y N -0.415 120.029 120.300 0.240 0.000 2.750 220 Y HA 0.876 5.443 4.550 0.029 0.000 0.335 220 Y C -0.151 175.832 175.900 0.137 0.000 1.252 220 Y CA -1.566 56.675 58.100 0.235 0.000 1.064 220 Y CB 1.197 39.742 38.460 0.143 0.000 1.321 220 Y HN 1.105 nan 8.280 nan 0.000 0.451 221 G N 0.161 109.162 108.800 0.334 0.000 2.362 221 G HA2 0.374 4.351 3.960 0.029 0.000 0.517 221 G HA3 0.374 4.351 3.960 0.029 0.000 0.517 221 G C -0.439 174.492 174.900 0.052 0.000 1.256 221 G CA -0.396 44.799 45.100 0.158 0.000 1.027 221 G HN 1.557 nan 8.290 nan 0.000 0.491 222 T N -0.936 113.614 114.554 -0.008 0.000 2.701 222 T HA 0.409 4.776 4.350 0.029 0.000 0.303 222 T C 1.528 176.113 174.700 -0.191 0.000 1.030 222 T CA 0.856 62.914 62.100 -0.070 0.000 1.010 222 T CB 1.003 69.842 68.868 -0.049 0.000 1.007 222 T HN 0.719 nan 8.240 nan 0.000 0.532 223 K N 0.097 120.340 120.400 -0.261 0.000 2.074 223 K HA -0.154 4.184 4.320 0.029 0.000 0.209 223 K C 2.286 178.570 176.600 -0.527 0.000 1.048 223 K CA 1.581 57.560 56.287 -0.514 0.000 0.926 223 K CB -0.106 32.150 32.500 -0.407 0.000 0.713 223 K HN 0.574 nan 8.250 nan 0.000 0.444 224 E N 0.376 120.446 120.200 -0.216 0.000 2.112 224 E HA -0.103 4.265 4.350 0.029 0.000 0.190 224 E C 2.017 178.578 176.600 -0.064 0.000 0.979 224 E CA 0.885 57.238 56.400 -0.079 0.000 0.814 224 E CB -0.003 29.687 29.700 -0.018 0.000 0.762 224 E HN 0.047 nan 8.360 nan 0.000 0.460 225 R N 0.499 120.947 120.500 -0.086 0.000 2.092 225 R HA -0.064 4.294 4.340 0.029 0.000 0.231 225 R C 2.250 178.503 176.300 -0.078 0.000 1.119 225 R CA 0.472 56.535 56.100 -0.062 0.000 0.970 225 R CB -0.674 29.596 30.300 -0.049 0.000 0.864 225 R HN 0.139 nan 8.270 nan 0.000 0.440 226 L N -0.379 120.759 121.223 -0.141 0.000 1.994 226 L HA -0.080 4.277 4.340 0.029 0.000 0.208 226 L C 1.806 178.653 176.870 -0.039 0.000 1.071 226 L CA 1.830 56.583 54.840 -0.144 0.000 0.745 226 L CB -0.643 41.211 42.059 -0.342 0.000 0.892 226 L HN 0.221 nan 8.230 nan 0.000 0.431 227 F N -0.176 119.701 119.950 -0.120 0.000 2.134 227 F HA -0.206 4.338 4.527 0.029 0.000 0.299 227 F C 2.448 178.161 175.800 -0.146 0.000 1.097 227 F CA 0.933 58.844 58.000 -0.148 0.000 1.264 227 F CB -0.211 38.714 39.000 -0.125 0.000 1.001 227 F HN 0.208 nan 8.300 nan 0.000 0.479 228 E N 0.272 120.521 120.200 0.081 0.000 2.085 228 E HA -0.190 4.178 4.350 0.029 0.000 0.194 228 E C 2.477 179.068 176.600 -0.014 0.000 0.994 228 E CA 0.993 57.401 56.400 0.012 0.000 0.801 228 E CB -0.497 29.205 29.700 0.003 0.000 0.743 228 E HN 0.465 nan 8.360 nan 0.000 0.453 229 G N 1.256 110.051 108.800 -0.007 0.000 2.421 229 G HA2 -0.248 3.730 3.960 0.029 0.000 0.216 229 G HA3 -0.248 3.730 3.960 0.029 0.000 0.216 229 G C 1.600 176.448 174.900 -0.087 0.000 1.171 229 G CA 0.722 45.845 45.100 0.038 0.000 0.775 229 G HN 0.124 nan 8.290 nan 0.000 0.543 230 I N 0.463 120.839 120.570 -0.325 0.000 2.179 230 I HA -0.135 4.052 4.170 0.029 0.000 0.242 230 I C 2.685 178.578 176.117 -0.373 0.000 1.088 230 I CA 0.794 61.700 61.300 -0.657 0.000 1.357 230 I CB -0.216 37.473 38.000 -0.518 0.000 1.051 230 I HN 0.139 nan 8.210 nan 0.000 0.409 231 I N 0.524 120.952 120.570 -0.237 0.000 2.208 231 I HA -0.288 3.900 4.170 0.029 0.000 0.245 231 I C 2.393 178.454 176.117 -0.093 0.000 1.097 231 I CA 1.313 62.510 61.300 -0.173 0.000 1.363 231 I CB -0.237 37.685 38.000 -0.130 0.000 1.051 231 I HN 0.124 nan 8.210 nan 0.000 0.413 232 K N 0.707 121.078 120.400 -0.049 0.000 2.211 232 K HA 0.005 4.342 4.320 0.029 0.000 0.203 232 K C 1.426 178.058 176.600 0.053 0.000 1.050 232 K CA 0.964 57.252 56.287 0.000 0.000 0.945 232 K CB -0.772 31.735 32.500 0.013 0.000 0.732 232 K HN 0.435 nan 8.250 nan 0.000 0.451 233 G N 0.580 109.446 108.800 0.110 0.000 2.168 233 G HA2 -0.330 3.647 3.960 0.029 0.000 0.263 233 G HA3 -0.330 3.647 3.960 0.029 0.000 0.263 233 G C -0.158 174.958 174.900 0.360 0.000 0.977 233 G CA 0.543 45.821 45.100 0.295 0.000 0.659 233 G HN 0.308 nan 8.290 nan 0.000 0.533 234 K N 0.216 120.762 120.400 0.243 0.000 2.213 234 K HA 0.578 4.916 4.320 0.029 0.000 0.270 234 K C -0.106 176.497 176.600 0.005 0.000 1.002 234 K CA -0.715 55.558 56.287 -0.023 0.000 0.868 234 K CB 0.837 33.296 32.500 -0.069 0.000 1.093 234 K HN 0.455 nan 8.250 nan 0.000 0.454 235 Y N -0.343 119.887 120.300 -0.116 0.000 2.630 235 Y HA 0.547 5.115 4.550 0.029 0.000 0.337 235 Y C -0.541 175.252 175.900 -0.178 0.000 1.051 235 Y CA -1.427 56.472 58.100 -0.334 0.000 1.121 235 Y CB 0.999 38.999 38.460 -0.767 0.000 1.299 235 Y HN 0.143 nan 8.280 nan 0.000 0.498 236 K N 1.887 122.332 120.400 0.074 0.000 2.244 236 K HA 0.472 4.810 4.320 0.029 0.000 0.260 236 K C -1.232 175.458 176.600 0.150 0.000 0.951 236 K CA -0.746 55.584 56.287 0.073 0.000 0.826 236 K CB 1.940 34.494 32.500 0.090 0.000 1.108 236 K HN 0.746 nan 8.250 nan 0.000 0.433 237 M N 2.929 122.497 119.600 -0.054 0.000 2.754 237 M HA 0.102 4.600 4.480 0.029 0.000 0.327 237 M C -0.008 176.286 176.300 -0.009 0.000 1.288 237 M CA -0.346 54.721 55.300 -0.388 0.000 1.324 237 M CB 0.115 32.199 32.600 -0.860 0.000 1.169 237 M HN 0.496 nan 8.290 nan 0.000 0.494 238 N N 3.627 122.470 118.700 0.239 0.000 2.332 238 N HA -0.058 4.699 4.740 0.029 0.000 0.274 238 N C -1.804 173.851 175.510 0.241 0.000 1.351 238 N CA -0.511 52.675 53.050 0.226 0.000 0.875 238 N CB 0.889 39.504 38.487 0.213 0.000 1.140 238 N HN 0.270 nan 8.380 nan 0.000 0.489 239 P HA -0.202 nan 4.420 nan 0.000 0.216 239 P C 1.262 178.587 177.300 0.042 0.000 1.150 239 P CA 1.120 64.265 63.100 0.075 0.000 0.843 239 P CB 0.076 31.793 31.700 0.028 0.000 0.787 240 R N -0.218 120.315 120.500 0.054 0.000 2.119 240 R HA -0.263 4.095 4.340 0.029 0.000 0.246 240 R C 1.881 178.217 176.300 0.059 0.000 1.146 240 R CA 2.047 58.175 56.100 0.048 0.000 0.962 240 R CB -0.245 30.084 30.300 0.048 0.000 0.863 240 R HN 0.189 nan 8.270 nan 0.000 0.442 241 Q N -1.782 118.032 119.800 0.022 0.000 2.287 241 Q HA 0.011 4.368 4.340 0.029 0.000 0.201 241 Q C 1.483 177.401 176.000 -0.137 0.000 0.946 241 Q CA 1.229 56.983 55.803 -0.082 0.000 0.868 241 Q CB -0.158 28.400 28.738 -0.300 0.000 0.967 241 Q HN 0.370 nan 8.270 nan 0.000 0.516 242 W N 1.092 122.334 121.300 -0.098 0.000 2.699 242 W HA -0.042 4.634 4.660 0.028 0.000 0.249 242 W C 1.974 178.410 176.519 -0.139 0.000 1.280 242 W CA 1.075 58.336 57.345 -0.141 0.000 1.345 242 W CB -0.009 29.350 29.460 -0.169 0.000 1.128 242 W HN 0.168 nan 8.180 nan 0.000 0.642 243 S N -1.399 114.285 115.700 -0.027 0.000 2.515 243 S HA -0.140 4.348 4.470 0.029 0.000 0.231 243 S C 1.282 175.745 174.600 -0.229 0.000 0.987 243 S CA 0.913 59.018 58.200 -0.158 0.000 0.936 243 S CB -0.633 62.416 63.200 -0.252 0.000 0.766 243 S HN 0.393 nan 8.310 nan 0.000 0.528 244 H N 0.499 119.596 119.070 0.046 0.000 2.553 244 H HA 0.358 4.931 4.556 0.029 0.000 0.265 244 H C 0.169 175.557 175.328 0.101 0.000 0.964 244 H CA -0.186 55.898 56.048 0.061 0.000 1.156 244 H CB 0.123 29.885 29.762 0.001 0.000 1.411 244 H HN 0.377 nan 8.280 nan 0.000 0.558 245 I N 2.672 123.307 120.570 0.109 0.000 2.428 245 I HA -0.002 4.185 4.170 0.029 0.000 0.289 245 I C 1.213 177.303 176.117 -0.044 0.000 1.019 245 I CA -0.514 60.796 61.300 0.015 0.000 1.351 245 I CB 0.968 38.947 38.000 -0.036 0.000 1.412 245 I HN 0.057 nan 8.210 nan 0.000 0.513 246 S N 5.471 120.970 115.700 -0.334 0.000 2.573 246 S HA 0.097 4.584 4.470 0.029 0.000 0.277 246 S C 1.012 175.485 174.600 -0.212 0.000 1.346 246 S CA -0.414 57.459 58.200 -0.544 0.000 1.034 246 S CB 1.206 63.744 63.200 -1.104 0.000 0.879 246 S HN 0.529 nan 8.310 nan 0.000 0.528 247 E N 1.484 121.622 120.200 -0.102 0.000 2.077 247 E HA -0.118 4.249 4.350 0.029 0.000 0.193 247 E C 2.222 178.790 176.600 -0.053 0.000 0.989 247 E CA 1.456 57.832 56.400 -0.041 0.000 0.800 247 E CB -0.882 28.828 29.700 0.017 0.000 0.746 247 E HN 0.749 nan 8.360 nan 0.000 0.452 248 S N 0.443 116.131 115.700 -0.020 0.000 2.370 248 S HA -0.162 4.325 4.470 0.029 0.000 0.226 248 S C 2.063 176.579 174.600 -0.140 0.000 1.033 248 S CA 1.449 59.689 58.200 0.066 0.000 1.011 248 S CB -0.109 63.243 63.200 0.253 0.000 0.852 248 S HN 0.310 nan 8.310 nan 0.000 0.457 249 A N 1.222 123.738 122.820 -0.506 0.000 1.902 249 A HA -0.087 4.250 4.320 0.029 0.000 0.217 249 A C 2.156 179.404 177.584 -0.560 0.000 1.181 249 A CA 1.672 53.069 52.037 -1.066 0.000 0.623 249 A CB -0.568 17.769 19.000 -1.105 0.000 0.818 249 A HN 0.638 nan 8.150 nan 0.000 0.443 250 K N -0.655 119.577 120.400 -0.280 0.000 2.057 250 K HA -0.173 4.164 4.320 0.029 0.000 0.206 250 K C 1.834 178.333 176.600 -0.169 0.000 1.050 250 K CA 1.492 57.671 56.287 -0.180 0.000 0.935 250 K CB -0.261 32.168 32.500 -0.118 0.000 0.715 250 K HN 0.603 nan 8.250 nan 0.000 0.439 251 D N 1.169 121.497 120.400 -0.120 0.000 2.116 251 D HA -0.190 4.467 4.640 0.029 0.000 0.193 251 D C 1.831 178.053 176.300 -0.130 0.000 0.998 251 D CA 0.932 54.903 54.000 -0.048 0.000 0.836 251 D CB 0.030 40.875 40.800 0.075 0.000 0.951 251 D HN 0.056 nan 8.370 nan 0.000 0.449 252 L N -0.224 120.787 121.223 -0.354 0.000 2.017 252 L HA -0.158 4.200 4.340 0.029 0.000 0.208 252 L C 2.396 179.075 176.870 -0.318 0.000 1.073 252 L CA 0.921 55.423 54.840 -0.565 0.000 0.745 252 L CB -0.310 41.272 42.059 -0.794 0.000 0.894 252 L HN 0.087 nan 8.230 nan 0.000 0.432 253 V N 0.244 119.982 119.914 -0.293 0.000 2.282 253 V HA -0.357 3.780 4.120 0.029 0.000 0.249 253 V C 2.657 178.653 176.094 -0.162 0.000 1.057 253 V CA 2.088 64.260 62.300 -0.214 0.000 1.032 253 V CB -0.621 31.085 31.823 -0.194 0.000 0.645 253 V HN 0.491 nan 8.190 nan 0.000 0.447 254 R N -0.508 119.937 120.500 -0.092 0.000 2.075 254 R HA -0.094 4.264 4.340 0.029 0.000 0.232 254 R C 2.479 178.785 176.300 0.010 0.000 1.126 254 R CA 1.292 57.403 56.100 0.019 0.000 0.963 254 R CB -0.371 29.949 30.300 0.034 0.000 0.858 254 R HN 0.490 nan 8.270 nan 0.000 0.435 255 R N 0.245 120.731 120.500 -0.024 0.000 2.120 255 R HA -0.028 4.329 4.340 0.029 0.000 0.234 255 R C 2.234 178.541 176.300 0.012 0.000 1.123 255 R CA 1.351 57.456 56.100 0.008 0.000 0.975 255 R CB -0.151 30.155 30.300 0.010 0.000 0.866 255 R HN 0.232 nan 8.270 nan 0.000 0.446 256 M N 0.119 119.691 119.600 -0.047 0.000 2.288 256 M HA -0.044 4.453 4.480 0.029 0.000 0.266 256 M C 1.285 177.539 176.300 -0.076 0.000 1.072 256 M CA 1.176 56.449 55.300 -0.046 0.000 1.132 256 M CB 0.249 32.790 32.600 -0.098 0.000 1.386 256 M HN 0.078 nan 8.290 nan 0.000 0.432 257 L N 0.297 121.424 121.223 -0.160 0.000 2.848 257 L HA 0.218 4.576 4.340 0.029 0.000 0.240 257 L C 0.036 176.982 176.870 0.127 0.000 1.232 257 L CA -0.615 54.030 54.840 -0.325 0.000 1.031 257 L CB -0.093 41.633 42.059 -0.556 0.000 1.338 257 L HN 0.263 nan 8.230 nan 0.000 0.509 258 M N 0.712 120.435 119.600 0.206 0.000 2.269 258 M HA -0.063 4.434 4.480 0.029 0.000 0.350 258 M C 1.398 177.912 176.300 0.356 0.000 1.429 258 M CA 0.518 55.964 55.300 0.243 0.000 1.063 258 M CB 1.076 33.774 32.600 0.163 0.000 1.841 258 M HN 0.296 nan 8.290 nan 0.000 0.455 259 L N 1.688 123.081 121.223 0.284 0.000 2.012 259 L HA -0.152 4.205 4.340 0.029 0.000 0.210 259 L C 0.873 177.799 176.870 0.094 0.000 1.073 259 L CA 1.437 56.400 54.840 0.204 0.000 0.748 259 L CB -0.111 42.021 42.059 0.122 0.000 0.891 259 L HN 0.670 nan 8.230 nan 0.000 0.431 260 D N -0.094 120.357 120.400 0.086 0.000 2.336 260 D HA 0.054 4.712 4.640 0.029 0.000 0.249 260 D C -1.552 174.791 176.300 0.071 0.000 1.213 260 D CA -2.179 51.852 54.000 0.051 0.000 0.870 260 D CB 1.338 42.164 40.800 0.043 0.000 1.076 260 D HN 0.068 nan 8.370 nan 0.000 0.483 261 P HA -0.121 nan 4.420 nan 0.000 0.220 261 P C 0.995 178.340 177.300 0.074 0.000 1.148 261 P CA 0.693 63.837 63.100 0.073 0.000 0.803 261 P CB 0.211 31.937 31.700 0.043 0.000 0.782 262 A N 0.445 123.297 122.820 0.054 0.000 2.019 262 A HA -0.146 4.191 4.320 0.029 0.000 0.219 262 A C 2.053 179.672 177.584 0.058 0.000 1.164 262 A CA 1.425 53.492 52.037 0.049 0.000 0.644 262 A CB -0.684 18.336 19.000 0.033 0.000 0.805 262 A HN 0.070 nan 8.150 nan 0.000 0.449 263 E N -0.777 119.462 120.200 0.065 0.000 2.452 263 E HA 0.076 4.444 4.350 0.029 0.000 0.197 263 E C 0.733 177.386 176.600 0.087 0.000 1.022 263 E CA -0.133 56.308 56.400 0.069 0.000 0.890 263 E CB -0.098 29.637 29.700 0.060 0.000 0.918 263 E HN 0.547 nan 8.360 nan 0.000 0.496 264 R N 1.272 121.837 120.500 0.107 0.000 2.640 264 R HA 0.078 4.436 4.340 0.029 0.000 0.270 264 R C 0.466 176.835 176.300 0.116 0.000 1.024 264 R CA -0.105 56.071 56.100 0.127 0.000 1.085 264 R CB 0.305 30.705 30.300 0.166 0.000 0.963 264 R HN 0.050 nan 8.270 nan 0.000 0.426 265 I N 3.473 124.107 120.570 0.106 0.000 2.775 265 I HA -0.101 4.086 4.170 0.029 0.000 0.290 265 I C 0.652 176.849 176.117 0.132 0.000 1.203 265 I CA 0.603 61.968 61.300 0.109 0.000 1.433 265 I CB 0.740 38.793 38.000 0.087 0.000 1.354 265 I HN 0.787 nan 8.210 nan 0.000 0.579 266 T N 3.397 118.047 114.554 0.159 0.000 2.788 266 T HA 0.178 4.545 4.350 0.029 0.000 0.280 266 T C 1.203 176.005 174.700 0.169 0.000 0.984 266 T CA -0.765 61.461 62.100 0.210 0.000 0.972 266 T CB 1.450 70.498 68.868 0.300 0.000 1.039 266 T HN 0.406 nan 8.240 nan 0.000 0.530 267 V N 0.747 120.739 119.914 0.130 0.000 2.407 267 V HA -0.136 4.001 4.120 0.029 0.000 0.248 267 V C 2.220 178.244 176.094 -0.117 0.000 1.055 267 V CA 1.648 63.901 62.300 -0.077 0.000 1.049 267 V CB -1.210 30.441 31.823 -0.285 0.000 0.662 267 V HN 0.885 nan 8.190 nan 0.000 0.455 268 Y N 0.646 121.003 120.300 0.095 0.000 2.200 268 Y HA -0.165 4.403 4.550 0.031 0.000 0.290 268 Y C 2.533 178.481 175.900 0.081 0.000 1.137 268 Y CA 1.594 59.744 58.100 0.084 0.000 1.163 268 Y CB -0.402 38.108 38.460 0.084 0.000 0.988 268 Y HN 0.297 nan 8.280 nan 0.000 0.518 269 E N 0.089 120.436 120.200 0.244 0.000 2.072 269 E HA -0.173 4.194 4.350 0.029 0.000 0.191 269 E C 2.442 179.132 176.600 0.150 0.000 0.985 269 E CA 0.854 57.356 56.400 0.171 0.000 0.801 269 E CB -0.294 29.498 29.700 0.153 0.000 0.750 269 E HN 0.453 nan 8.360 nan 0.000 0.452 270 A N 1.414 124.309 122.820 0.126 0.000 1.883 270 A HA -0.191 4.146 4.320 0.029 0.000 0.217 270 A C 2.202 179.863 177.584 0.129 0.000 1.186 270 A CA 1.219 53.322 52.037 0.111 0.000 0.624 270 A CB -0.807 18.227 19.000 0.057 0.000 0.822 270 A HN 0.159 nan 8.150 nan 0.000 0.444 271 L N -0.678 120.597 121.223 0.088 0.000 2.261 271 L HA -0.184 4.174 4.340 0.029 0.000 0.216 271 L C 2.108 179.038 176.870 0.101 0.000 1.114 271 L CA 1.367 56.256 54.840 0.081 0.000 0.777 271 L CB -0.451 41.637 42.059 0.049 0.000 0.910 271 L HN 0.413 nan 8.230 nan 0.000 0.440 272 N N -1.781 116.988 118.700 0.115 0.000 2.422 272 N HA -0.089 4.669 4.740 0.029 0.000 0.181 272 N C 0.676 176.232 175.510 0.077 0.000 1.080 272 N CA 0.056 53.161 53.050 0.091 0.000 0.893 272 N CB 0.055 38.596 38.487 0.090 0.000 0.973 272 N HN 0.207 nan 8.380 nan 0.000 0.456 273 H N 0.770 119.860 119.070 0.033 0.000 2.964 273 H HA 0.003 4.576 4.556 0.028 0.000 0.328 273 H C -1.600 173.718 175.328 -0.016 0.000 1.030 273 H CA -0.881 55.176 56.048 0.016 0.000 1.445 273 H CB 1.308 31.107 29.762 0.061 0.000 1.449 273 H HN 0.096 nan 8.280 nan 0.000 0.581 274 P HA -0.177 nan 4.420 nan 0.000 0.216 274 P C 1.380 178.634 177.300 -0.077 0.000 1.150 274 P CA 1.261 64.093 63.100 -0.448 0.000 0.843 274 P CB -0.184 30.831 31.700 -1.141 0.000 0.787 275 W N -0.080 121.255 121.300 0.057 0.000 2.392 275 W HA -0.088 4.588 4.660 0.027 0.000 0.279 275 W C 1.800 178.391 176.519 0.120 0.000 1.225 275 W CA 1.351 58.797 57.345 0.170 0.000 1.233 275 W CB -0.521 29.069 29.460 0.216 0.000 1.122 275 W HN -0.159 nan 8.180 nan 0.000 0.561 276 L N -0.424 120.942 121.223 0.238 0.000 2.200 276 L HA 0.018 4.376 4.340 0.029 0.000 0.200 276 L C 2.434 179.307 176.870 0.005 0.000 1.072 276 L CA 0.999 55.873 54.840 0.057 0.000 0.787 276 L CB -0.838 41.312 42.059 0.151 0.000 0.957 276 L HN -0.259 nan 8.230 nan 0.000 0.459 277 K N 0.777 121.203 120.400 0.043 0.000 2.155 277 K HA -0.065 4.272 4.320 0.029 0.000 0.203 277 K C 0.037 176.647 176.600 0.018 0.000 1.052 277 K CA 1.048 57.349 56.287 0.024 0.000 0.948 277 K CB 0.376 32.891 32.500 0.024 0.000 0.728 277 K HN 0.222 nan 8.250 nan 0.000 0.448 278 E N 0.138 120.362 120.200 0.041 0.000 3.651 278 E HA 0.059 4.427 4.350 0.029 0.000 0.220 278 E C 0.043 176.714 176.600 0.118 0.000 1.222 278 E CA -0.296 56.169 56.400 0.109 0.000 1.114 278 E CB 1.100 30.950 29.700 0.250 0.000 1.278 278 E HN 0.242 nan 8.360 nan 0.000 0.412 279 R N -0.149 120.325 120.500 -0.043 0.000 2.148 279 R HA -0.017 4.340 4.340 0.029 0.000 0.223 279 R C 0.156 176.399 176.300 -0.096 0.000 1.088 279 R CA 0.971 56.976 56.100 -0.157 0.000 0.985 279 R CB 0.010 30.116 30.300 -0.324 0.000 0.880 279 R HN 0.006 nan 8.270 nan 0.000 0.451 280 D N 0.590 120.949 120.400 -0.068 0.000 2.644 280 D HA 0.040 4.697 4.640 0.029 0.000 0.252 280 D C 0.819 177.091 176.300 -0.047 0.000 1.254 280 D CA 0.351 54.315 54.000 -0.061 0.000 0.884 280 D CB 0.370 41.133 40.800 -0.062 0.000 1.034 280 D HN 0.411 nan 8.370 nan 0.000 0.473 281 R N -1.801 118.674 120.500 -0.043 0.000 2.303 281 R HA -0.035 4.322 4.340 0.029 0.000 0.058 281 R C 0.281 176.439 176.300 -0.237 0.000 0.827 281 R CA 0.025 56.038 56.100 -0.145 0.000 2.966 281 R CB -0.141 30.057 30.300 -0.171 0.000 1.253 281 R HN 0.138 nan 8.270 nan 0.000 0.527 282 Y N 0.468 120.791 120.300 0.040 0.000 2.498 282 Y HA 0.557 5.125 4.550 0.030 0.000 0.259 282 Y C 0.677 176.668 175.900 0.152 0.000 1.086 282 Y CA 0.257 58.422 58.100 0.109 0.000 1.287 282 Y CB 1.258 39.791 38.460 0.123 0.000 1.146 282 Y HN 0.149 nan 8.280 nan 0.000 0.523 283 A N -0.024 122.863 122.820 0.111 0.000 2.309 283 A HA 0.378 4.715 4.320 0.029 0.000 0.298 283 A C -0.921 176.790 177.584 0.212 0.000 1.165 283 A CA -0.420 51.640 52.037 0.040 0.000 0.821 283 A CB -0.091 18.606 19.000 -0.506 0.000 1.102 283 A HN 0.358 nan 8.150 nan 0.000 0.500 284 Y N 0.933 121.308 120.300 0.126 0.000 2.397 284 Y HA 0.108 4.676 4.550 0.029 0.000 0.335 284 Y C 1.222 177.117 175.900 -0.007 0.000 1.213 284 Y CA -0.319 57.814 58.100 0.054 0.000 1.391 284 Y CB 1.132 39.637 38.460 0.074 0.000 1.293 284 Y HN 0.700 nan 8.280 nan 0.000 0.557 285 K N 3.035 123.506 120.400 0.119 0.000 2.374 285 K HA 0.174 4.511 4.320 0.029 0.000 0.202 285 K C 0.039 176.653 176.600 0.024 0.000 1.040 285 K CA -0.100 56.206 56.287 0.032 0.000 1.085 285 K CB 0.306 32.806 32.500 0.000 0.000 0.873 285 K HN 0.551 nan 8.250 nan 0.000 0.539 286 I N -0.870 119.718 120.570 0.030 0.000 2.696 286 I HA 0.094 4.281 4.170 0.029 0.000 0.284 286 I C 0.412 176.561 176.117 0.055 0.000 1.129 286 I CA -0.485 60.831 61.300 0.027 0.000 1.410 286 I CB 0.299 38.299 38.000 0.000 0.000 1.399 286 I HN -0.039 nan 8.210 nan 0.000 0.579 287 H N 5.415 124.466 119.070 -0.032 0.000 2.815 287 H HA 0.354 4.927 4.556 0.029 0.000 0.350 287 H C -0.770 174.531 175.328 -0.045 0.000 1.080 287 H CA -0.155 55.882 56.048 -0.019 0.000 1.433 287 H CB 0.800 30.561 29.762 -0.001 0.000 1.432 287 H HN 0.633 nan 8.280 nan 0.000 0.592 288 L N 8.586 129.505 121.223 -0.507 0.000 2.603 288 L HA 0.218 4.576 4.340 0.029 0.000 0.242 288 L C -1.523 175.069 176.870 -0.463 0.000 1.169 288 L CA -1.506 53.103 54.840 -0.385 0.000 1.029 288 L CB 1.267 43.209 42.059 -0.194 0.000 1.361 288 L HN 0.660 nan 8.230 nan 0.000 0.439 289 P HA -0.149 nan 4.420 nan 0.000 0.217 289 P C 1.004 178.212 177.300 -0.154 0.000 1.150 289 P CA 1.149 64.082 63.100 -0.278 0.000 0.832 289 P CB 0.490 32.114 31.700 -0.127 0.000 0.787 290 E N -0.019 120.088 120.200 -0.155 0.000 2.038 290 E HA -0.130 4.237 4.350 0.029 0.000 0.195 290 E C 2.111 178.655 176.600 -0.094 0.000 1.000 290 E CA 1.560 57.909 56.400 -0.086 0.000 0.803 290 E CB -1.492 28.191 29.700 -0.030 0.000 0.750 290 E HN 0.260 nan 8.360 nan 0.000 0.448 291 T N 1.735 116.214 114.554 -0.125 0.000 2.653 291 T HA -0.153 4.214 4.350 0.029 0.000 0.268 291 T C 2.185 176.833 174.700 -0.088 0.000 1.035 291 T CA 1.671 63.698 62.100 -0.122 0.000 1.154 291 T CB -0.454 68.369 68.868 -0.076 0.000 0.862 291 T HN -0.023 nan 8.240 nan 0.000 0.441 292 V N 1.487 121.358 119.914 -0.072 0.000 2.343 292 V HA -0.139 3.998 4.120 0.029 0.000 0.247 292 V C 2.685 178.755 176.094 -0.040 0.000 1.051 292 V CA 1.605 63.866 62.300 -0.065 0.000 1.036 292 V CB -0.515 31.294 31.823 -0.023 0.000 0.654 292 V HN 0.401 nan 8.190 nan 0.000 0.451 293 E N -0.548 119.631 120.200 -0.034 0.000 2.106 293 E HA -0.164 4.204 4.350 0.029 0.000 0.192 293 E C 2.326 178.920 176.600 -0.010 0.000 0.984 293 E CA 0.813 57.205 56.400 -0.014 0.000 0.806 293 E CB -0.298 29.395 29.700 -0.012 0.000 0.750 293 E HN 0.516 nan 8.360 nan 0.000 0.458 294 Q N 0.413 120.194 119.800 -0.031 0.000 2.079 294 Q HA -0.020 4.337 4.340 0.029 0.000 0.200 294 Q C 2.541 178.546 176.000 0.009 0.000 0.974 294 Q CA 0.595 56.384 55.803 -0.023 0.000 0.840 294 Q CB -0.398 28.301 28.738 -0.065 0.000 0.898 294 Q HN 0.322 nan 8.270 nan 0.000 0.430 295 L N 0.235 121.442 121.223 -0.027 0.000 2.013 295 L HA -0.254 4.103 4.340 0.029 0.000 0.212 295 L C 2.730 179.653 176.870 0.088 0.000 1.073 295 L CA 1.535 56.388 54.840 0.021 0.000 0.753 295 L CB -0.439 41.574 42.059 -0.077 0.000 0.890 295 L HN 0.230 nan 8.230 nan 0.000 0.432 296 R N 0.476 121.003 120.500 0.046 0.000 2.091 296 R HA -0.214 4.143 4.340 0.029 0.000 0.238 296 R C 2.310 178.649 176.300 0.065 0.000 1.136 296 R CA 1.765 57.899 56.100 0.057 0.000 0.959 296 R CB -0.018 30.305 30.300 0.039 0.000 0.856 296 R HN 0.327 nan 8.270 nan 0.000 0.437 297 K N -0.531 119.906 120.400 0.061 0.000 2.057 297 K HA -0.155 4.182 4.320 0.029 0.000 0.206 297 K C 1.896 178.540 176.600 0.073 0.000 1.050 297 K CA 1.540 57.859 56.287 0.054 0.000 0.935 297 K CB -0.359 32.165 32.500 0.040 0.000 0.715 297 K HN 0.133 nan 8.250 nan 0.000 0.439 298 F N 2.808 122.724 119.950 -0.056 0.000 2.126 298 F HA -0.238 4.306 4.527 0.029 0.000 0.299 298 F C 1.613 177.369 175.800 -0.074 0.000 1.096 298 F CA 1.510 59.464 58.000 -0.077 0.000 1.255 298 F CB -0.186 38.755 39.000 -0.098 0.000 0.997 298 F HN 0.012 nan 8.300 nan 0.000 0.479 299 N N 0.950 119.587 118.700 -0.106 0.000 2.106 299 N HA -0.120 4.637 4.740 0.029 0.000 0.188 299 N C 2.113 177.638 175.510 0.025 0.000 1.029 299 N CA 1.558 54.528 53.050 -0.133 0.000 0.848 299 N CB -1.045 37.494 38.487 0.086 0.000 1.007 299 N HN 0.424 nan 8.380 nan 0.000 0.423 300 A N 1.283 124.123 122.820 0.033 0.000 1.917 300 A HA -0.160 4.178 4.320 0.029 0.000 0.219 300 A C 2.315 179.888 177.584 -0.018 0.000 1.182 300 A CA 1.562 53.614 52.037 0.025 0.000 0.633 300 A CB -0.530 18.483 19.000 0.021 0.000 0.819 300 A HN 0.210 nan 8.150 nan 0.000 0.448 301 R N -0.801 119.658 120.500 -0.067 0.000 2.096 301 R HA -0.052 4.305 4.340 0.029 0.000 0.235 301 R C 2.511 178.744 176.300 -0.111 0.000 1.127 301 R CA 1.536 57.585 56.100 -0.086 0.000 0.968 301 R CB -0.207 30.034 30.300 -0.099 0.000 0.861 301 R HN 0.544 nan 8.270 nan 0.000 0.440 302 R N -0.196 120.187 120.500 -0.194 0.000 2.075 302 R HA -0.118 4.239 4.340 0.029 0.000 0.232 302 R C 2.068 178.360 176.300 -0.012 0.000 1.126 302 R CA 1.334 57.336 56.100 -0.163 0.000 0.963 302 R CB -0.147 29.966 30.300 -0.311 0.000 0.858 302 R HN 0.043 nan 8.270 nan 0.000 0.435 303 K N 0.293 120.722 120.400 0.049 0.000 2.366 303 K HA -0.022 4.315 4.320 0.029 0.000 0.198 303 K C 1.734 178.334 176.600 -0.001 0.000 1.044 303 K CA 0.266 56.577 56.287 0.041 0.000 0.973 303 K CB 0.191 32.710 32.500 0.030 0.000 0.767 303 K HN -0.041 nan 8.250 nan 0.000 0.475 304 L N 1.110 122.328 121.223 -0.007 0.000 2.023 304 L HA -0.053 4.305 4.340 0.029 0.000 0.205 304 L C 1.102 177.965 176.870 -0.011 0.000 1.073 304 L CA 1.644 56.477 54.840 -0.011 0.000 0.745 304 L CB -0.114 41.937 42.059 -0.013 0.000 0.900 304 L HN -0.095 nan 8.230 nan 0.000 0.435 305 K N 0.204 120.595 120.400 -0.014 0.000 3.120 305 K HA 0.219 4.557 4.320 0.029 0.000 0.275 305 K C 0.063 176.661 176.600 -0.004 0.000 0.914 305 K CA 0.256 56.538 56.287 -0.008 0.000 1.125 305 K CB -0.702 31.793 32.500 -0.008 0.000 1.053 305 K HN 0.404 nan 8.250 nan 0.000 0.450 306 G N 0.000 108.797 108.800 -0.005 0.000 5.446 306 G HA2 0.000 3.977 3.960 0.029 0.000 0.244 306 G HA3 0.000 3.977 3.960 0.029 0.000 0.244 306 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 306 G HN 0.000 nan 8.290 nan 0.000 0.925