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 1ldn_1_B DATA FIRST_RESID 15 DATA SEQUENCE MKNNGGARVV VIGAGFVGAS YVFALMNQGI ADEIVLIDAN ESKAIGDAMD DATA SEQUENCE FNHGKVFAPK PVDIWHGDYD DCRDADLVVI CAGANQKPGE TRLDLVDKNI DATA SEQUENCE AIFRSIVESV MASGFQGLFL VATNPVDILT YATWKFSGLP HERVIGSGTI DATA SEQUENCE LDTARFRFLL GEYFSVAPQN VHAYIIGEHG DTELPVWSQA YIGVMPIRKL DATA SEQUENCE VESKGEEAQK DLERIFVNVR DAAYQIIEKK GATYYGIAMG LARVTRAILH DATA SEQUENCE NENAILTVSA YLDGLYGERD VYIGVPAVIN RNGIREVIEI ELNDDEKNRF DATA SEQUENCE HHSAATLKSV LARAFT 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.335 176.300 0.058 0.000 1.140 15 M CA 0.000 55.324 55.300 0.040 0.000 0.988 15 M CB 0.000 32.623 32.600 0.038 0.000 1.302 16 K N 0.811 121.245 120.400 0.057 0.000 2.525 16 K HA 0.211 4.532 4.320 0.002 0.000 0.192 16 K C 0.228 176.888 176.600 0.100 0.000 1.029 16 K CA 0.617 56.953 56.287 0.082 0.000 1.029 16 K CB 0.050 32.589 32.500 0.065 0.000 0.814 16 K HN 0.411 nan 8.250 nan 0.000 0.503 17 N N 1.350 120.090 118.700 0.066 0.000 2.790 17 N HA 0.071 4.812 4.740 0.002 0.000 0.256 17 N C -1.390 174.143 175.510 0.039 0.000 1.409 17 N CA -0.122 52.953 53.050 0.041 0.000 0.799 17 N CB 0.202 38.697 38.487 0.013 0.000 1.170 17 N HN 0.003 nan 8.380 nan 0.000 0.507 18 N N 0.690 119.432 118.700 0.070 0.000 2.667 18 N HA -0.191 4.550 4.740 0.002 0.000 0.263 18 N C 0.474 176.011 175.510 0.045 0.000 1.038 18 N CA 1.213 54.301 53.050 0.064 0.000 0.749 18 N CB -0.993 37.513 38.487 0.032 0.000 0.892 18 N HN 0.696 nan 8.380 nan 0.000 0.546 19 G N -2.537 106.293 108.800 0.050 0.000 4.417 19 G HA2 0.484 4.445 3.960 0.002 0.000 0.221 19 G HA3 0.484 4.445 3.960 0.002 0.000 0.221 19 G C 0.470 175.390 174.900 0.034 0.000 1.003 19 G CA 0.179 45.299 45.100 0.035 0.000 0.832 19 G HN 0.717 nan 8.290 nan 0.000 0.356 20 G N 0.159 108.983 108.800 0.041 0.000 3.377 20 G HA2 0.654 4.615 3.960 0.002 0.000 0.182 20 G HA3 0.654 4.615 3.960 0.002 0.000 0.182 20 G C -0.541 174.376 174.900 0.029 0.000 1.166 20 G CA 0.365 45.486 45.100 0.034 0.000 0.771 20 G HN 1.009 nan 8.290 nan 0.000 0.701 21 A N 0.308 123.141 122.820 0.022 0.000 2.277 21 A HA 0.711 5.032 4.320 0.002 0.000 0.318 21 A C -0.073 177.506 177.584 -0.008 0.000 1.339 21 A CA -0.495 51.548 52.037 0.009 0.000 0.875 21 A CB 0.471 19.474 19.000 0.005 0.000 1.158 21 A HN 0.449 nan 8.150 nan 0.000 0.514 22 R N 3.087 123.585 120.500 -0.004 0.000 2.229 22 R HA 0.547 4.888 4.340 0.002 0.000 0.332 22 R C -1.402 174.864 176.300 -0.057 0.000 0.989 22 R CA -0.203 55.874 56.100 -0.037 0.000 0.842 22 R CB 0.862 31.163 30.300 0.003 0.000 1.119 22 R HN 0.451 nan 8.270 nan 0.000 0.456 23 V N 5.154 125.001 119.914 -0.113 0.000 2.483 23 V HA 0.367 4.488 4.120 0.002 0.000 0.295 23 V C -0.025 175.970 176.094 -0.164 0.000 1.035 23 V CA -0.846 61.398 62.300 -0.095 0.000 0.896 23 V CB 1.712 33.496 31.823 -0.065 0.000 0.986 23 V HN 0.454 nan 8.190 nan 0.000 0.447 24 V N 4.742 124.570 119.914 -0.144 0.000 2.483 24 V HA 0.502 4.623 4.120 0.002 0.000 0.295 24 V C -0.185 175.838 176.094 -0.117 0.000 1.035 24 V CA -0.580 61.605 62.300 -0.193 0.000 0.896 24 V CB 1.859 33.554 31.823 -0.214 0.000 0.986 24 V HN 0.637 nan 8.190 nan 0.000 0.447 25 V N 5.857 125.703 119.914 -0.113 0.000 2.378 25 V HA 0.472 4.593 4.120 0.002 0.000 0.288 25 V C -0.195 175.862 176.094 -0.062 0.000 1.016 25 V CA -0.347 61.944 62.300 -0.016 0.000 0.840 25 V CB 1.508 33.356 31.823 0.042 0.000 0.994 25 V HN 0.698 nan 8.190 nan 0.000 0.431 26 I N 4.778 125.320 120.570 -0.047 0.000 2.282 26 I HA 0.641 4.812 4.170 0.002 0.000 0.290 26 I C 0.830 176.930 176.117 -0.029 0.000 1.090 26 I CA 0.136 61.396 61.300 -0.067 0.000 1.231 26 I CB 1.006 38.966 38.000 -0.068 0.000 1.434 26 I HN 0.924 nan 8.210 nan 0.000 0.487 27 G N 4.660 113.449 108.800 -0.020 0.000 2.599 27 G HA2 0.026 3.987 3.960 0.002 0.000 0.440 27 G HA3 0.026 3.987 3.960 0.002 0.000 0.440 27 G C 0.013 174.913 174.900 0.001 0.000 1.018 27 G CA -0.393 44.704 45.100 -0.005 0.000 1.311 27 G HN 0.819 nan 8.290 nan 0.000 0.604 28 A N 1.118 123.930 122.820 -0.013 0.000 2.958 28 A HA 0.668 4.989 4.320 0.002 0.000 0.247 28 A C 1.622 179.160 177.584 -0.076 0.000 1.679 28 A CA 1.327 53.359 52.037 -0.008 0.000 1.345 28 A CB -0.448 18.558 19.000 0.011 0.000 1.013 28 A HN 1.854 nan 8.150 nan 0.000 0.641 29 G N -0.412 108.336 108.800 -0.085 0.000 2.679 29 G HA2 0.329 4.290 3.960 0.002 0.000 0.202 29 G HA3 0.329 4.290 3.960 0.002 0.000 0.202 29 G C 0.659 175.401 174.900 -0.263 0.000 1.566 29 G CA -0.160 44.811 45.100 -0.215 0.000 1.074 29 G HN 0.272 nan 8.290 nan 0.000 0.564 30 F N -0.530 119.302 119.950 -0.196 0.000 2.113 30 F HA -0.024 4.504 4.527 0.002 0.000 0.297 30 F C 2.926 178.585 175.800 -0.235 0.000 1.103 30 F CA 1.025 58.762 58.000 -0.438 0.000 1.248 30 F CB -0.755 37.760 39.000 -0.807 0.000 0.999 30 F HN -0.003 nan 8.300 nan 0.000 0.475 31 V N -0.245 119.752 119.914 0.139 0.000 2.379 31 V HA -0.144 3.977 4.120 0.002 0.000 0.245 31 V C 2.673 178.869 176.094 0.169 0.000 1.044 31 V CA 1.783 64.185 62.300 0.171 0.000 1.036 31 V CB -1.626 30.285 31.823 0.148 0.000 0.664 31 V HN 0.449 nan 8.190 nan 0.000 0.453 32 G N -0.026 108.849 108.800 0.124 0.000 2.446 32 G HA2 -0.218 3.743 3.960 0.002 0.000 0.217 32 G HA3 -0.218 3.743 3.960 0.002 0.000 0.217 32 G C 1.737 176.749 174.900 0.186 0.000 1.168 32 G CA 1.210 46.399 45.100 0.149 0.000 0.771 32 G HN 0.612 nan 8.290 nan 0.000 0.551 33 A N 0.446 123.351 122.820 0.141 0.000 1.897 33 A HA 0.129 4.450 4.320 0.002 0.000 0.215 33 A C 2.705 180.462 177.584 0.289 0.000 1.181 33 A CA 2.027 54.192 52.037 0.213 0.000 0.620 33 A CB -0.511 18.556 19.000 0.112 0.000 0.821 33 A HN 0.301 nan 8.150 nan 0.000 0.443 34 S N -1.062 114.799 115.700 0.268 0.000 2.359 34 S HA -0.196 4.275 4.470 0.002 0.000 0.224 34 S C 1.833 176.667 174.600 0.391 0.000 1.035 34 S CA 1.551 59.982 58.200 0.384 0.000 1.018 34 S CB -0.660 62.760 63.200 0.367 0.000 0.876 34 S HN 0.683 nan 8.310 nan 0.000 0.448 35 Y N 3.024 123.428 120.300 0.172 0.000 2.014 35 Y HA -0.269 4.283 4.550 0.002 0.000 0.272 35 Y C 2.254 178.188 175.900 0.057 0.000 1.164 35 Y CA 1.371 59.530 58.100 0.098 0.000 1.114 35 Y CB -1.130 37.360 38.460 0.050 0.000 0.961 35 Y HN 0.048 nan 8.280 nan 0.000 0.489 36 V N 0.093 119.902 119.914 -0.175 0.000 2.324 36 V HA -0.324 3.797 4.120 0.002 0.000 0.250 36 V C 2.317 178.289 176.094 -0.203 0.000 1.060 36 V CA 2.112 64.154 62.300 -0.430 0.000 1.042 36 V CB -1.143 30.316 31.823 -0.607 0.000 0.650 36 V HN 0.450 nan 8.190 nan 0.000 0.450 37 F N 1.175 121.075 119.950 -0.084 0.000 2.102 37 F HA -0.144 4.384 4.527 0.002 0.000 0.298 37 F C 2.321 178.144 175.800 0.039 0.000 1.105 37 F CA 1.060 59.112 58.000 0.087 0.000 1.239 37 F CB -0.952 38.213 39.000 0.275 0.000 0.991 37 F HN 0.097 nan 8.300 nan 0.000 0.474 38 A N 0.454 123.337 122.820 0.106 0.000 1.873 38 A HA -0.199 4.122 4.320 0.002 0.000 0.218 38 A C 2.439 179.987 177.584 -0.060 0.000 1.193 38 A CA 1.941 53.995 52.037 0.028 0.000 0.629 38 A CB -1.252 17.833 19.000 0.142 0.000 0.826 38 A HN 0.427 nan 8.150 nan 0.000 0.447 39 L N -1.263 119.885 121.223 -0.126 0.000 2.017 39 L HA -0.227 4.114 4.340 0.002 0.000 0.208 39 L C 2.898 179.682 176.870 -0.144 0.000 1.073 39 L CA 2.083 56.821 54.840 -0.170 0.000 0.745 39 L CB -0.457 41.394 42.059 -0.346 0.000 0.894 39 L HN 0.662 nan 8.230 nan 0.000 0.432 40 M N -0.280 119.222 119.600 -0.162 0.000 2.117 40 M HA -0.230 4.251 4.480 0.002 0.000 0.262 40 M C 1.904 178.149 176.300 -0.092 0.000 1.065 40 M CA 1.840 57.072 55.300 -0.113 0.000 1.114 40 M CB -0.218 32.333 32.600 -0.083 0.000 1.361 40 M HN 0.286 nan 8.290 nan 0.000 0.408 41 N N 0.139 118.745 118.700 -0.157 0.000 2.171 41 N HA -0.143 4.598 4.740 0.002 0.000 0.184 41 N C 1.641 177.097 175.510 -0.089 0.000 1.021 41 N CA 1.430 54.383 53.050 -0.162 0.000 0.854 41 N CB -0.340 37.975 38.487 -0.288 0.000 0.994 41 N HN 0.624 nan 8.380 nan 0.000 0.426 42 Q N -0.088 119.665 119.800 -0.079 0.000 2.297 42 Q HA 0.036 4.377 4.340 0.002 0.000 0.204 42 Q C 0.606 176.600 176.000 -0.011 0.000 0.962 42 Q CA 0.710 56.494 55.803 -0.033 0.000 0.879 42 Q CB 0.205 28.935 28.738 -0.013 0.000 0.947 42 Q HN 0.466 nan 8.270 nan 0.000 0.462 43 G N 0.776 109.563 108.800 -0.021 0.000 2.171 43 G HA2 -0.244 3.717 3.960 0.002 0.000 0.238 43 G HA3 -0.244 3.717 3.960 0.002 0.000 0.238 43 G C 0.471 175.382 174.900 0.017 0.000 1.039 43 G CA 0.254 45.352 45.100 -0.002 0.000 0.759 43 G HN 0.338 nan 8.290 nan 0.000 0.501 44 I N 0.006 120.573 120.570 -0.005 0.000 2.429 44 I HA 0.314 4.485 4.170 0.002 0.000 0.247 44 I C 2.065 178.166 176.117 -0.026 0.000 1.099 44 I CA 1.076 62.378 61.300 0.003 0.000 1.422 44 I CB -0.194 37.789 38.000 -0.028 0.000 1.112 44 I HN 0.439 nan 8.210 nan 0.000 0.430 45 A N 0.222 122.997 122.820 -0.075 0.000 2.274 45 A HA 0.222 4.543 4.320 0.002 0.000 0.297 45 A C 0.420 177.978 177.584 -0.044 0.000 1.191 45 A CA -0.218 51.775 52.037 -0.075 0.000 0.889 45 A CB 0.452 19.371 19.000 -0.135 0.000 1.294 45 A HN 0.139 nan 8.150 nan 0.000 0.506 46 D N -0.958 119.421 120.400 -0.034 0.000 2.470 46 D HA 0.170 4.811 4.640 0.002 0.000 0.238 46 D C -0.407 175.891 176.300 -0.003 0.000 1.054 46 D CA 0.863 54.861 54.000 -0.003 0.000 0.896 46 D CB 0.512 41.325 40.800 0.021 0.000 1.118 46 D HN 0.663 nan 8.370 nan 0.000 0.497 47 E N 0.457 120.628 120.200 -0.048 0.000 2.291 47 E HA 0.451 4.802 4.350 0.002 0.000 0.276 47 E C -0.757 175.677 176.600 -0.278 0.000 0.896 47 E CA -0.316 56.023 56.400 -0.101 0.000 0.774 47 E CB 2.894 32.600 29.700 0.010 0.000 1.227 47 E HN -0.051 nan 8.360 nan 0.000 0.413 48 I N 2.243 122.557 120.570 -0.427 0.000 2.439 48 I HA 0.394 4.565 4.170 0.002 0.000 0.285 48 I C -0.589 175.081 176.117 -0.745 0.000 1.021 48 I CA -1.222 59.788 61.300 -0.483 0.000 1.091 48 I CB 1.593 39.351 38.000 -0.404 0.000 1.242 48 I HN 0.173 nan 8.210 nan 0.000 0.439 49 V N 7.013 126.487 119.914 -0.733 0.000 2.398 49 V HA 0.466 4.587 4.120 0.002 0.000 0.286 49 V C 0.016 175.844 176.094 -0.442 0.000 1.026 49 V CA -0.533 61.261 62.300 -0.843 0.000 0.868 49 V CB 1.740 33.116 31.823 -0.745 0.000 0.982 49 V HN 0.490 nan 8.190 nan 0.000 0.443 50 L N 6.011 127.045 121.223 -0.315 0.000 2.296 50 L HA 0.661 5.002 4.340 0.002 0.000 0.286 50 L C -0.854 175.983 176.870 -0.054 0.000 1.023 50 L CA -0.403 54.363 54.840 -0.124 0.000 0.812 50 L CB 1.644 43.692 42.059 -0.018 0.000 1.223 50 L HN 0.463 nan 8.230 nan 0.000 0.421 51 I N 2.737 123.256 120.570 -0.085 0.000 2.439 51 I HA 0.376 4.547 4.170 0.002 0.000 0.285 51 I C -0.665 175.436 176.117 -0.025 0.000 1.021 51 I CA 0.022 61.255 61.300 -0.111 0.000 1.091 51 I CB 1.752 39.540 38.000 -0.353 0.000 1.242 51 I HN 0.555 nan 8.210 nan 0.000 0.439 52 D N 3.796 124.231 120.400 0.059 0.000 2.671 52 D HA 0.466 5.107 4.640 0.002 0.000 0.232 52 D C 0.723 177.045 176.300 0.037 0.000 1.114 52 D CA -0.428 53.585 54.000 0.022 0.000 0.858 52 D CB 2.788 43.584 40.800 -0.008 0.000 1.544 52 D HN 0.510 nan 8.370 nan 0.000 0.471 53 A N 3.176 126.008 122.820 0.020 0.000 1.948 53 A HA -0.184 4.137 4.320 0.002 0.000 0.220 53 A C 1.046 178.640 177.584 0.016 0.000 1.177 53 A CA 1.261 53.315 52.037 0.027 0.000 0.636 53 A CB -0.432 18.577 19.000 0.016 0.000 0.815 53 A HN 0.666 nan 8.150 nan 0.000 0.449 54 N N -0.192 118.501 118.700 -0.011 0.000 2.817 54 N HA 0.124 4.865 4.740 0.002 0.000 0.234 54 N C 0.427 175.889 175.510 -0.082 0.000 1.066 54 N CA -0.176 52.849 53.050 -0.041 0.000 0.926 54 N CB 0.489 38.943 38.487 -0.054 0.000 1.176 54 N HN 0.374 nan 8.380 nan 0.000 0.506 55 E N 1.224 121.368 120.200 -0.094 0.000 2.055 55 E HA -0.274 4.077 4.350 0.002 0.000 0.209 55 E C 1.399 177.825 176.600 -0.290 0.000 1.036 55 E CA 1.488 57.722 56.400 -0.277 0.000 0.849 55 E CB -0.454 29.091 29.700 -0.258 0.000 0.767 55 E HN 0.564 nan 8.360 nan 0.000 0.461 56 S N 0.967 116.555 115.700 -0.186 0.000 2.426 56 S HA -0.309 4.162 4.470 0.002 0.000 0.253 56 S C 1.828 176.338 174.600 -0.151 0.000 1.104 56 S CA 2.259 60.371 58.200 -0.146 0.000 1.158 56 S CB -0.380 62.761 63.200 -0.099 0.000 1.043 56 S HN 0.166 nan 8.310 nan 0.000 0.443 57 K N 1.723 122.039 120.400 -0.141 0.000 2.001 57 K HA -0.067 4.254 4.320 0.002 0.000 0.214 57 K C 2.066 178.583 176.600 -0.138 0.000 1.050 57 K CA 2.001 58.205 56.287 -0.139 0.000 0.934 57 K CB -1.085 31.337 32.500 -0.131 0.000 0.718 57 K HN 0.275 nan 8.250 nan 0.000 0.443 58 A N 0.159 122.891 122.820 -0.146 0.000 1.908 58 A HA -0.127 4.194 4.320 0.002 0.000 0.218 58 A C 2.145 179.642 177.584 -0.146 0.000 1.181 58 A CA 1.976 53.942 52.037 -0.117 0.000 0.627 58 A CB -0.703 18.237 19.000 -0.100 0.000 0.818 58 A HN 0.332 nan 8.150 nan 0.000 0.445 59 I N 0.392 120.816 120.570 -0.243 0.000 2.226 59 I HA -0.119 4.052 4.170 0.002 0.000 0.245 59 I C 2.661 178.713 176.117 -0.109 0.000 1.100 59 I CA 1.116 62.324 61.300 -0.154 0.000 1.374 59 I CB -1.309 36.600 38.000 -0.151 0.000 1.057 59 I HN 0.279 nan 8.210 nan 0.000 0.413 60 G N 0.392 109.113 108.800 -0.132 0.000 2.480 60 G HA2 -0.268 3.693 3.960 0.002 0.000 0.216 60 G HA3 -0.268 3.693 3.960 0.002 0.000 0.216 60 G C 1.399 176.169 174.900 -0.217 0.000 1.200 60 G CA 1.128 46.137 45.100 -0.152 0.000 0.782 60 G HN 0.309 nan 8.290 nan 0.000 0.554 61 D N 1.114 121.379 120.400 -0.225 0.000 2.106 61 D HA -0.119 4.522 4.640 0.002 0.000 0.191 61 D C 2.864 178.969 176.300 -0.326 0.000 0.997 61 D CA 1.482 55.237 54.000 -0.409 0.000 0.834 61 D CB -0.815 39.920 40.800 -0.108 0.000 0.956 61 D HN 0.292 nan 8.370 nan 0.000 0.448 62 A N 1.334 124.190 122.820 0.061 0.000 1.896 62 A HA -0.294 4.027 4.320 0.002 0.000 0.220 62 A C 2.308 179.906 177.584 0.024 0.000 1.206 62 A CA 2.889 55.036 52.037 0.184 0.000 0.647 62 A CB -0.810 18.276 19.000 0.143 0.000 0.828 62 A HN 0.309 nan 8.150 nan 0.000 0.455 63 M N -1.427 118.080 119.600 -0.154 0.000 2.132 63 M HA -0.085 4.396 4.480 0.002 0.000 0.263 63 M C 1.856 177.671 176.300 -0.809 0.000 1.065 63 M CA 1.784 56.834 55.300 -0.416 0.000 1.122 63 M CB -0.828 31.582 32.600 -0.318 0.000 1.365 63 M HN 0.303 nan 8.290 nan 0.000 0.411 64 D N 0.790 120.868 120.400 -0.537 0.000 2.104 64 D HA -0.138 4.503 4.640 0.002 0.000 0.194 64 D C 1.766 177.862 176.300 -0.341 0.000 0.994 64 D CA 1.575 55.284 54.000 -0.485 0.000 0.830 64 D CB -0.077 40.420 40.800 -0.505 0.000 0.959 64 D HN 0.246 nan 8.370 nan 0.000 0.452 65 F N 1.080 120.949 119.950 -0.135 0.000 2.075 65 F HA -0.097 4.431 4.527 0.002 0.000 0.297 65 F C 2.424 178.225 175.800 0.001 0.000 1.113 65 F CA 0.899 58.886 58.000 -0.021 0.000 1.218 65 F CB -0.919 38.074 39.000 -0.010 0.000 0.984 65 F HN 0.016 nan 8.300 nan 0.000 0.472 66 N N -0.503 118.271 118.700 0.123 0.000 2.223 66 N HA -0.169 4.572 4.740 0.002 0.000 0.185 66 N C 1.712 177.324 175.510 0.169 0.000 1.016 66 N CA 1.251 54.367 53.050 0.110 0.000 0.863 66 N CB -0.666 37.871 38.487 0.083 0.000 0.983 66 N HN 0.518 nan 8.380 nan 0.000 0.429 67 H N -0.773 118.344 119.070 0.079 0.000 2.387 67 H HA -0.020 4.537 4.556 0.002 0.000 0.299 67 H C 1.920 177.289 175.328 0.069 0.000 1.090 67 H CA 0.948 57.026 56.048 0.050 0.000 1.332 67 H CB 0.040 29.823 29.762 0.036 0.000 1.386 67 H HN 0.254 nan 8.280 nan 0.000 0.516 68 G N 0.940 109.893 108.800 0.255 0.000 2.777 68 G HA2 -0.154 3.807 3.960 0.002 0.000 0.211 68 G HA3 -0.154 3.807 3.960 0.002 0.000 0.211 68 G C 1.469 176.494 174.900 0.208 0.000 1.149 68 G CA 0.101 45.369 45.100 0.280 0.000 0.785 68 G HN 0.385 nan 8.290 nan 0.000 0.536 69 K N 0.830 121.320 120.400 0.150 0.000 2.442 69 K HA -0.017 4.304 4.320 0.002 0.000 0.199 69 K C 1.539 178.140 176.600 0.001 0.000 1.044 69 K CA 0.994 57.338 56.287 0.095 0.000 0.941 69 K CB -0.161 32.390 32.500 0.085 0.000 0.759 69 K HN 0.167 nan 8.250 nan 0.000 0.472 70 V N 0.606 120.431 119.914 -0.148 0.000 3.141 70 V HA -0.083 4.038 4.120 0.002 0.000 0.265 70 V C 0.701 176.634 176.094 -0.268 0.000 1.126 70 V CA 0.979 63.105 62.300 -0.290 0.000 1.141 70 V CB -0.785 30.758 31.823 -0.467 0.000 0.743 70 V HN 0.284 nan 8.190 nan 0.000 0.492 71 F N 0.139 120.127 119.950 0.063 0.000 2.735 71 F HA 0.687 5.215 4.527 0.001 0.000 0.304 71 F C 1.015 176.838 175.800 0.039 0.000 1.119 71 F CA -0.608 57.421 58.000 0.049 0.000 1.280 71 F CB -0.389 38.642 39.000 0.052 0.000 0.994 71 F HN 0.002 nan 8.300 nan 0.000 0.520 72 A N 1.419 124.340 122.820 0.167 0.000 2.304 72 A HA 0.516 4.837 4.320 0.002 0.000 0.271 72 A C -1.092 176.536 177.584 0.074 0.000 1.091 72 A CA -1.079 51.019 52.037 0.101 0.000 0.812 72 A CB 0.187 19.231 19.000 0.073 0.000 1.056 72 A HN 0.062 nan 8.150 nan 0.000 0.489 73 P HA -0.027 nan 4.420 nan 0.000 0.218 73 P C 0.183 177.500 177.300 0.029 0.000 1.149 73 P CA 1.286 64.407 63.100 0.035 0.000 0.817 73 P CB 0.290 32.001 31.700 0.017 0.000 0.785 74 K N -0.198 120.216 120.400 0.023 0.000 2.426 74 K HA 0.374 4.695 4.320 0.002 0.000 0.251 74 K C -2.823 173.788 176.600 0.018 0.000 0.941 74 K CA -2.503 53.795 56.287 0.019 0.000 0.808 74 K CB 2.135 34.643 32.500 0.013 0.000 1.265 74 K HN -0.186 nan 8.250 nan 0.000 0.432 75 P HA 0.119 nan 4.420 nan 0.000 0.268 75 P C -0.676 176.635 177.300 0.017 0.000 1.204 75 P CA -0.348 62.765 63.100 0.021 0.000 0.768 75 P CB 1.060 32.773 31.700 0.022 0.000 0.842 76 V N 1.998 121.923 119.914 0.018 0.000 3.159 76 V HA 0.477 4.598 4.120 0.002 0.000 0.308 76 V C -1.563 174.550 176.094 0.032 0.000 1.190 76 V CA -0.620 61.682 62.300 0.003 0.000 1.037 76 V CB 2.828 34.630 31.823 -0.035 0.000 1.060 76 V HN 0.406 nan 8.190 nan 0.000 0.437 77 D N 2.696 123.120 120.400 0.040 0.000 2.542 77 D HA 0.634 5.276 4.640 0.002 0.000 0.252 77 D C -0.917 175.430 176.300 0.079 0.000 1.222 77 D CA 0.066 54.146 54.000 0.132 0.000 0.895 77 D CB 1.496 42.454 40.800 0.264 0.000 1.207 77 D HN 0.399 nan 8.370 nan 0.000 0.558 78 I N 2.620 123.248 120.570 0.096 0.000 2.676 78 I HA 0.753 4.924 4.170 0.002 0.000 0.309 78 I C -0.739 175.517 176.117 0.232 0.000 0.990 78 I CA -0.542 60.757 61.300 -0.002 0.000 1.168 78 I CB 0.989 38.965 38.000 -0.040 0.000 1.343 78 I HN 0.465 nan 8.210 nan 0.000 0.482 79 W N 3.687 124.996 121.300 0.015 0.000 3.235 79 W HA 0.327 4.987 4.660 0.001 0.000 0.318 79 W C -1.978 174.574 176.519 0.055 0.000 1.124 79 W CA -0.778 56.589 57.345 0.036 0.000 1.110 79 W CB 0.111 29.578 29.460 0.011 0.000 1.415 79 W HN 0.627 nan 8.180 nan 0.000 0.563 80 H N 1.844 121.093 119.070 0.297 0.000 2.594 80 H HA 0.593 5.150 4.556 0.002 0.000 0.304 80 H C -0.105 175.442 175.328 0.365 0.000 1.068 80 H CA 0.605 56.745 56.048 0.154 0.000 1.308 80 H CB 0.898 30.713 29.762 0.088 0.000 1.409 80 H HN 0.858 nan 8.280 nan 0.000 0.460 81 G N 3.686 112.406 108.800 -0.133 0.000 3.234 81 G HA2 0.359 4.320 3.960 0.002 0.000 0.159 81 G HA3 0.359 4.320 3.960 0.002 0.000 0.159 81 G C -0.985 173.688 174.900 -0.378 0.000 1.175 81 G CA -0.273 44.819 45.100 -0.014 0.000 0.900 81 G HN 0.745 nan 8.290 nan 0.000 0.621 82 D N -3.117 117.166 120.400 -0.195 0.000 2.838 82 D HA 0.197 4.838 4.640 0.002 0.000 0.334 82 D C 0.361 176.515 176.300 -0.243 0.000 1.315 82 D CA -0.789 53.045 54.000 -0.277 0.000 0.917 82 D CB 0.166 40.893 40.800 -0.121 0.000 1.435 82 D HN 0.211 nan 8.370 nan 0.000 0.517 83 Y N 0.746 121.029 120.300 -0.028 0.000 2.114 83 Y HA -0.175 4.376 4.550 0.002 0.000 0.282 83 Y C 1.905 177.816 175.900 0.018 0.000 1.165 83 Y CA 2.077 60.169 58.100 -0.015 0.000 1.148 83 Y CB -0.612 37.842 38.460 -0.010 0.000 0.972 83 Y HN 0.387 nan 8.280 nan 0.000 0.504 84 D N 0.047 120.546 120.400 0.165 0.000 2.228 84 D HA -0.195 4.446 4.640 0.002 0.000 0.203 84 D C 1.137 177.507 176.300 0.116 0.000 0.988 84 D CA 1.569 55.644 54.000 0.124 0.000 0.864 84 D CB -0.321 40.532 40.800 0.088 0.000 0.928 84 D HN 0.537 nan 8.370 nan 0.000 0.469 85 D N -0.025 120.435 120.400 0.102 0.000 2.392 85 D HA -0.069 4.572 4.640 0.002 0.000 0.228 85 D C 1.706 178.066 176.300 0.100 0.000 1.003 85 D CA 0.217 54.297 54.000 0.134 0.000 0.917 85 D CB 0.100 41.024 40.800 0.206 0.000 0.890 85 D HN 0.301 nan 8.370 nan 0.000 0.532 86 C N 0.053 119.416 119.300 0.106 0.000 2.512 86 C HA 0.095 4.556 4.460 0.002 0.000 0.276 86 C C 2.565 177.754 174.990 0.331 0.000 1.368 86 C CA -0.416 58.693 59.018 0.151 0.000 1.755 86 C CB -0.485 27.313 27.740 0.096 0.000 2.008 86 C HN 0.339 nan 8.230 nan 0.000 0.511 87 R N 1.218 121.851 120.500 0.222 0.000 2.103 87 R HA -0.150 4.191 4.340 0.002 0.000 0.242 87 R C 0.915 177.279 176.300 0.106 0.000 1.142 87 R CA 1.553 57.751 56.100 0.163 0.000 0.960 87 R CB -0.236 30.125 30.300 0.103 0.000 0.858 87 R HN 0.482 nan 8.270 nan 0.000 0.439 88 D N -0.319 120.148 120.400 0.112 0.000 2.339 88 D HA 0.096 4.737 4.640 0.002 0.000 0.217 88 D C -0.384 175.971 176.300 0.091 0.000 1.050 88 D CA 0.150 54.195 54.000 0.076 0.000 0.856 88 D CB 0.394 41.241 40.800 0.078 0.000 0.922 88 D HN 0.190 nan 8.370 nan 0.000 0.518 89 A N 0.786 123.712 122.820 0.176 0.000 2.450 89 A HA 0.074 4.395 4.320 0.002 0.000 0.255 89 A C 1.136 178.847 177.584 0.212 0.000 1.096 89 A CA -0.223 51.941 52.037 0.211 0.000 0.778 89 A CB 0.631 19.779 19.000 0.247 0.000 1.031 89 A HN -0.052 nan 8.150 nan 0.000 0.494 90 D N 0.628 121.093 120.400 0.109 0.000 2.077 90 D HA -0.042 4.599 4.640 0.002 0.000 0.196 90 D C 0.162 176.540 176.300 0.129 0.000 0.986 90 D CA 1.558 55.597 54.000 0.064 0.000 0.829 90 D CB 0.096 40.913 40.800 0.029 0.000 0.983 90 D HN 0.417 nan 8.370 nan 0.000 0.453 91 L N 0.645 121.933 121.223 0.108 0.000 2.409 91 L HA 0.362 4.703 4.340 0.002 0.000 0.272 91 L C -1.290 175.550 176.870 -0.049 0.000 0.980 91 L CA -0.554 54.326 54.840 0.067 0.000 0.826 91 L CB 2.417 44.505 42.059 0.047 0.000 1.268 91 L HN -0.335 nan 8.230 nan 0.000 0.407 92 V N 6.194 125.968 119.914 -0.234 0.000 2.313 92 V HA 0.374 4.495 4.120 0.002 0.000 0.278 92 V C -0.502 175.517 176.094 -0.125 0.000 1.017 92 V CA -0.489 61.584 62.300 -0.379 0.000 0.823 92 V CB 1.790 33.046 31.823 -0.945 0.000 1.010 92 V HN 0.541 nan 8.190 nan 0.000 0.443 93 V N 7.679 127.586 119.914 -0.011 0.000 2.353 93 V HA 0.367 4.488 4.120 0.002 0.000 0.264 93 V C 0.300 176.427 176.094 0.054 0.000 1.049 93 V CA -0.226 62.096 62.300 0.038 0.000 0.896 93 V CB 0.910 32.765 31.823 0.054 0.000 1.025 93 V HN 0.610 nan 8.190 nan 0.000 0.475 94 I N 4.652 125.290 120.570 0.113 0.000 2.322 94 I HA 0.180 4.351 4.170 0.002 0.000 0.292 94 I C 0.563 176.753 176.117 0.123 0.000 1.060 94 I CA -0.031 61.323 61.300 0.091 0.000 1.309 94 I CB 0.753 38.798 38.000 0.076 0.000 1.415 94 I HN 0.661 nan 8.210 nan 0.000 0.492 95 C N 4.714 124.059 119.300 0.075 0.000 3.183 95 C HA 0.384 4.845 4.460 0.002 0.000 0.285 95 C C 1.491 176.542 174.990 0.100 0.000 1.313 95 C CA -0.456 58.617 59.018 0.091 0.000 1.711 95 C CB -0.837 26.941 27.740 0.064 0.000 2.135 95 C HN 0.821 nan 8.230 nan 0.000 0.651 96 A N 0.878 123.743 122.820 0.075 0.000 2.346 96 A HA 0.606 4.927 4.320 0.002 0.000 0.252 96 A C 0.735 178.412 177.584 0.155 0.000 1.089 96 A CA 1.074 53.149 52.037 0.064 0.000 0.797 96 A CB -0.542 18.457 19.000 -0.001 0.000 1.047 96 A HN 1.481 nan 8.150 nan 0.000 0.494 97 G N -1.734 107.141 108.800 0.125 0.000 2.541 97 G HA2 0.487 4.448 3.960 0.002 0.000 0.686 97 G HA3 0.487 4.448 3.960 0.002 0.000 0.686 97 G C -0.057 174.903 174.900 0.101 0.000 1.286 97 G CA -0.227 44.959 45.100 0.144 0.000 0.894 97 G HN 2.235 nan 8.290 nan 0.000 0.575 98 A N 0.507 123.378 122.820 0.084 0.000 2.492 98 A HA 0.527 4.848 4.320 0.002 0.000 0.254 98 A C 0.720 178.343 177.584 0.064 0.000 1.091 98 A CA 0.554 52.630 52.037 0.065 0.000 0.768 98 A CB 0.207 19.236 19.000 0.049 0.000 1.028 98 A HN 1.332 nan 8.150 nan 0.000 0.498 99 N N 1.917 120.661 118.700 0.072 0.000 2.520 99 N HA 0.187 4.928 4.740 0.002 0.000 0.273 99 N C 0.001 175.547 175.510 0.059 0.000 1.155 99 N CA -0.197 52.900 53.050 0.077 0.000 0.967 99 N CB 0.626 39.179 38.487 0.110 0.000 1.092 99 N HN 0.687 nan 8.380 nan 0.000 0.457 100 Q N 1.339 121.168 119.800 0.049 0.000 2.337 100 Q HA 0.209 4.550 4.340 0.002 0.000 0.270 100 Q C -0.301 175.734 176.000 0.059 0.000 1.002 100 Q CA 0.109 55.941 55.803 0.049 0.000 0.888 100 Q CB 0.955 29.721 28.738 0.047 0.000 1.222 100 Q HN 0.348 nan 8.270 nan 0.000 0.400 101 K N 2.220 122.655 120.400 0.058 0.000 2.098 101 K HA 0.372 4.693 4.320 0.002 0.000 0.244 101 K C -2.209 174.433 176.600 0.070 0.000 1.014 101 K CA -2.180 54.140 56.287 0.055 0.000 0.917 101 K CB 0.374 32.898 32.500 0.041 0.000 1.072 101 K HN 0.517 nan 8.250 nan 0.000 0.477 102 P HA -0.071 nan 4.420 nan 0.000 0.267 102 P C 0.553 177.876 177.300 0.038 0.000 1.200 102 P CA 0.630 63.769 63.100 0.066 0.000 0.772 102 P CB 0.603 32.329 31.700 0.043 0.000 0.855 103 G N 1.459 110.265 108.800 0.010 0.000 2.435 103 G HA2 -0.272 3.689 3.960 0.002 0.000 0.245 103 G HA3 -0.272 3.689 3.960 0.002 0.000 0.245 103 G C 0.200 175.082 174.900 -0.030 0.000 1.073 103 G CA 0.075 45.149 45.100 -0.043 0.000 0.638 103 G HN 0.616 nan 8.290 nan 0.000 0.521 104 E N 1.703 121.918 120.200 0.026 0.000 2.383 104 E HA 0.433 4.784 4.350 0.002 0.000 0.264 104 E C 0.855 177.519 176.600 0.106 0.000 1.050 104 E CA 0.537 56.963 56.400 0.043 0.000 0.896 104 E CB 0.869 30.599 29.700 0.049 0.000 0.982 104 E HN 0.434 nan 8.360 nan 0.000 0.424 105 T N 0.703 115.301 114.554 0.075 0.000 2.912 105 T HA 0.245 4.597 4.350 0.002 0.000 0.280 105 T C 1.071 175.816 174.700 0.075 0.000 0.989 105 T CA -0.538 61.632 62.100 0.117 0.000 0.995 105 T CB 1.390 70.286 68.868 0.046 0.000 1.077 105 T HN 0.373 nan 8.240 nan 0.000 0.531 106 R N 0.287 120.821 120.500 0.056 0.000 2.080 106 R HA 0.080 4.421 4.340 0.002 0.000 0.236 106 R C 2.232 178.520 176.300 -0.020 0.000 1.137 106 R CA 1.856 57.951 56.100 -0.008 0.000 0.943 106 R CB -1.080 29.188 30.300 -0.054 0.000 0.846 106 R HN 0.711 nan 8.270 nan 0.000 0.431 107 L N 0.949 122.156 121.223 -0.028 0.000 2.549 107 L HA -0.128 4.213 4.340 0.002 0.000 0.229 107 L C 0.868 177.713 176.870 -0.041 0.000 1.158 107 L CA 0.761 55.572 54.840 -0.047 0.000 0.842 107 L CB -0.408 41.617 42.059 -0.056 0.000 0.952 107 L HN 0.259 nan 8.230 nan 0.000 0.452 108 D N 0.237 120.624 120.400 -0.022 0.000 2.347 108 D HA -0.045 4.596 4.640 0.002 0.000 0.215 108 D C 2.197 178.483 176.300 -0.024 0.000 0.976 108 D CA 0.758 54.745 54.000 -0.022 0.000 0.884 108 D CB 0.285 41.079 40.800 -0.010 0.000 0.915 108 D HN 0.429 nan 8.370 nan 0.000 0.526 109 L N 0.751 121.959 121.223 -0.025 0.000 2.217 109 L HA -0.089 4.252 4.340 0.002 0.000 0.211 109 L C 2.442 179.285 176.870 -0.046 0.000 1.107 109 L CA 0.246 55.072 54.840 -0.024 0.000 0.783 109 L CB -0.748 41.301 42.059 -0.017 0.000 0.919 109 L HN -0.105 nan 8.230 nan 0.000 0.442 110 V N 0.683 120.551 119.914 -0.077 0.000 2.248 110 V HA -0.439 3.682 4.120 0.002 0.000 0.254 110 V C 2.192 178.224 176.094 -0.103 0.000 1.050 110 V CA 2.494 64.724 62.300 -0.117 0.000 1.063 110 V CB -1.054 30.679 31.823 -0.150 0.000 0.688 110 V HN 0.514 nan 8.190 nan 0.000 0.474 111 D N -0.265 120.082 120.400 -0.088 0.000 2.158 111 D HA -0.195 4.446 4.640 0.002 0.000 0.197 111 D C 2.084 178.370 176.300 -0.023 0.000 0.995 111 D CA 1.640 55.602 54.000 -0.064 0.000 0.846 111 D CB -0.305 40.464 40.800 -0.052 0.000 0.941 111 D HN 0.565 nan 8.370 nan 0.000 0.456 112 K N 0.435 120.826 120.400 -0.015 0.000 1.987 112 K HA -0.126 4.195 4.320 0.002 0.000 0.216 112 K C 1.899 178.526 176.600 0.045 0.000 1.051 112 K CA 1.108 57.404 56.287 0.015 0.000 0.942 112 K CB -0.083 32.428 32.500 0.017 0.000 0.722 112 K HN 0.017 nan 8.250 nan 0.000 0.444 113 N N 0.874 119.591 118.700 0.029 0.000 2.309 113 N HA -0.074 4.667 4.740 0.002 0.000 0.182 113 N C 1.823 177.394 175.510 0.102 0.000 1.018 113 N CA 0.802 53.894 53.050 0.069 0.000 0.876 113 N CB -0.158 38.308 38.487 -0.035 0.000 0.972 113 N HN 0.193 nan 8.380 nan 0.000 0.434 114 I N 1.151 121.741 120.570 0.034 0.000 2.113 114 I HA -0.286 3.885 4.170 0.002 0.000 0.238 114 I C 2.328 178.617 176.117 0.287 0.000 1.070 114 I CA 1.102 62.478 61.300 0.127 0.000 1.332 114 I CB -0.419 37.569 38.000 -0.020 0.000 1.044 114 I HN 0.056 nan 8.210 nan 0.000 0.402 115 A N 1.211 124.123 122.820 0.153 0.000 1.909 115 A HA -0.282 4.039 4.320 0.002 0.000 0.221 115 A C 2.270 179.930 177.584 0.126 0.000 1.223 115 A CA 2.265 54.365 52.037 0.106 0.000 0.658 115 A CB -1.196 17.838 19.000 0.057 0.000 0.831 115 A HN 0.479 nan 8.150 nan 0.000 0.462 116 I N -2.360 118.320 120.570 0.183 0.000 2.315 116 I HA -0.215 3.956 4.170 0.002 0.000 0.248 116 I C 2.229 178.454 176.117 0.180 0.000 1.117 116 I CA 1.211 62.611 61.300 0.167 0.000 1.404 116 I CB -0.421 37.689 38.000 0.184 0.000 1.071 116 I HN 0.275 nan 8.210 nan 0.000 0.419 117 F N 1.556 121.581 119.950 0.125 0.000 2.234 117 F HA -0.124 4.404 4.527 0.002 0.000 0.299 117 F C 2.595 178.500 175.800 0.174 0.000 1.087 117 F CA 1.203 59.319 58.000 0.194 0.000 1.340 117 F CB -0.515 38.632 39.000 0.245 0.000 1.031 117 F HN -0.041 nan 8.300 nan 0.000 0.500 118 R N -0.239 120.320 120.500 0.099 0.000 2.105 118 R HA -0.147 4.194 4.340 0.002 0.000 0.239 118 R C 2.182 178.326 176.300 -0.261 0.000 1.135 118 R CA 1.740 57.544 56.100 -0.492 0.000 0.967 118 R CB -0.889 29.091 30.300 -0.534 0.000 0.861 118 R HN 0.259 nan 8.270 nan 0.000 0.442 119 S N 1.376 116.989 115.700 -0.145 0.000 2.317 119 S HA -0.022 4.449 4.470 0.002 0.000 0.212 119 S C 2.139 176.635 174.600 -0.173 0.000 1.030 119 S CA 0.738 58.850 58.200 -0.146 0.000 0.970 119 S CB -0.458 62.683 63.200 -0.098 0.000 0.928 119 S HN 0.134 nan 8.310 nan 0.000 0.451 120 I N 1.966 122.450 120.570 -0.143 0.000 2.103 120 I HA -0.268 3.903 4.170 0.002 0.000 0.241 120 I C 2.384 178.431 176.117 -0.115 0.000 1.036 120 I CA 1.417 62.639 61.300 -0.131 0.000 1.300 120 I CB -1.067 36.807 38.000 -0.209 0.000 1.010 120 I HN 0.127 nan 8.210 nan 0.000 0.406 121 V N 0.609 120.477 119.914 -0.076 0.000 2.214 121 V HA -0.334 3.787 4.120 0.002 0.000 0.247 121 V C 2.572 178.673 176.094 0.012 0.000 1.051 121 V CA 2.222 64.531 62.300 0.016 0.000 1.003 121 V CB -0.712 31.169 31.823 0.096 0.000 0.635 121 V HN 0.443 nan 8.190 nan 0.000 0.447 122 E N -0.040 120.121 120.200 -0.064 0.000 2.187 122 E HA -0.223 4.128 4.350 0.002 0.000 0.199 122 E C 2.377 178.897 176.600 -0.133 0.000 1.004 122 E CA 1.893 58.238 56.400 -0.091 0.000 0.813 122 E CB -0.143 29.468 29.700 -0.147 0.000 0.736 122 E HN 0.662 nan 8.360 nan 0.000 0.468 123 S N 0.154 115.694 115.700 -0.266 0.000 2.362 123 S HA -0.105 4.366 4.470 0.002 0.000 0.221 123 S C 2.114 176.477 174.600 -0.395 0.000 1.032 123 S CA 0.938 58.831 58.200 -0.512 0.000 0.973 123 S CB -0.238 62.371 63.200 -0.985 0.000 0.849 123 S HN 0.244 nan 8.310 nan 0.000 0.465 124 V N 2.387 122.186 119.914 -0.192 0.000 2.358 124 V HA -0.164 3.957 4.120 0.002 0.000 0.246 124 V C 2.028 178.224 176.094 0.170 0.000 1.047 124 V CA 1.534 63.893 62.300 0.099 0.000 1.035 124 V CB -0.580 31.291 31.823 0.081 0.000 0.658 124 V HN 0.275 nan 8.190 nan 0.000 0.452 125 M N 1.025 120.731 119.600 0.176 0.000 2.115 125 M HA -0.147 4.334 4.480 0.002 0.000 0.258 125 M C 2.525 178.907 176.300 0.137 0.000 1.071 125 M CA 2.558 57.986 55.300 0.213 0.000 1.100 125 M CB -2.105 30.594 32.600 0.165 0.000 1.292 125 M HN 0.509 nan 8.290 nan 0.000 0.415 126 A N 0.421 123.276 122.820 0.059 0.000 1.997 126 A HA -0.233 4.088 4.320 0.002 0.000 0.221 126 A C 2.397 180.018 177.584 0.061 0.000 1.172 126 A CA 2.834 54.889 52.037 0.030 0.000 0.645 126 A CB -1.173 17.812 19.000 -0.024 0.000 0.813 126 A HN 0.704 nan 8.150 nan 0.000 0.454 127 S N -1.238 114.524 115.700 0.103 0.000 2.374 127 S HA 0.151 4.622 4.470 0.002 0.000 0.227 127 S C 1.529 176.199 174.600 0.117 0.000 1.037 127 S CA 1.799 60.082 58.200 0.138 0.000 1.024 127 S CB -0.843 62.482 63.200 0.209 0.000 0.861 127 S HN 2.189 nan 8.310 nan 0.000 0.456 128 G N 0.375 109.253 108.800 0.131 0.000 2.245 128 G HA2 -0.098 3.863 3.960 0.002 0.000 0.130 128 G HA3 -0.098 3.863 3.960 0.002 0.000 0.130 128 G C -0.344 174.603 174.900 0.079 0.000 1.040 128 G CA -0.258 44.889 45.100 0.078 0.000 0.713 128 G HN 0.649 nan 8.290 nan 0.000 0.488 129 F N 1.652 121.616 119.950 0.023 0.000 2.484 129 F HA 0.538 5.066 4.527 0.002 0.000 0.360 129 F C 1.138 176.935 175.800 -0.005 0.000 1.101 129 F CA 0.606 58.605 58.000 -0.002 0.000 1.251 129 F CB 0.990 39.980 39.000 -0.016 0.000 1.132 129 F HN 0.358 nan 8.300 nan 0.000 0.570 130 Q N 4.011 123.010 119.800 -1.334 0.000 2.063 130 Q HA 0.348 4.689 4.340 0.002 0.000 0.258 130 Q C -0.145 175.301 176.000 -0.925 0.000 0.855 130 Q CA -0.310 54.965 55.803 -0.881 0.000 1.057 130 Q CB 0.214 28.726 28.738 -0.377 0.000 1.267 130 Q HN 0.762 nan 8.270 nan 0.000 0.419 131 G N 0.754 108.585 108.800 -1.616 0.000 2.945 131 G HA2 0.568 4.529 3.960 0.002 0.000 0.156 131 G HA3 0.568 4.529 3.960 0.002 0.000 0.156 131 G C -0.597 174.256 174.900 -0.079 0.000 1.375 131 G CA -0.533 44.266 45.100 -0.502 0.000 1.039 131 G HN 0.078 nan 8.290 nan 0.000 0.586 132 L N -0.629 120.690 121.223 0.161 0.000 2.334 132 L HA 0.606 4.947 4.340 0.002 0.000 0.270 132 L C -1.054 175.895 176.870 0.132 0.000 1.018 132 L CA -1.076 53.874 54.840 0.184 0.000 0.811 132 L CB 1.188 43.322 42.059 0.126 0.000 1.271 132 L HN 0.272 nan 8.230 nan 0.000 0.443 133 F N 2.048 122.121 119.950 0.203 0.000 2.444 133 F HA 0.511 5.039 4.527 0.002 0.000 0.342 133 F C -0.134 175.709 175.800 0.073 0.000 1.121 133 F CA -0.639 57.429 58.000 0.113 0.000 0.997 133 F CB 1.740 40.810 39.000 0.116 0.000 1.130 133 F HN 0.137 nan 8.300 nan 0.000 0.454 134 L N 5.972 127.337 121.223 0.237 0.000 2.324 134 L HA 0.602 4.943 4.340 0.002 0.000 0.274 134 L C -1.260 175.676 176.870 0.111 0.000 1.012 134 L CA -0.663 54.249 54.840 0.119 0.000 0.859 134 L CB 0.949 43.028 42.059 0.034 0.000 1.224 134 L HN 0.289 nan 8.230 nan 0.000 0.429 135 V N 5.631 125.609 119.914 0.108 0.000 2.432 135 V HA 0.620 4.741 4.120 0.002 0.000 0.275 135 V C 0.958 177.065 176.094 0.022 0.000 1.043 135 V CA 0.430 62.796 62.300 0.109 0.000 0.925 135 V CB 0.644 32.521 31.823 0.089 0.000 0.985 135 V HN 0.949 nan 8.190 nan 0.000 0.466 136 A N 3.336 126.177 122.820 0.035 0.000 1.999 136 A HA 0.225 4.546 4.320 0.002 0.000 0.200 136 A C 1.207 178.798 177.584 0.011 0.000 1.363 136 A CA 0.220 52.247 52.037 -0.016 0.000 0.844 136 A CB -0.171 18.805 19.000 -0.039 0.000 0.954 136 A HN 0.655 nan 8.150 nan 0.000 0.481 137 T N 2.514 117.118 114.554 0.084 0.000 2.923 137 T HA 0.054 4.405 4.350 0.002 0.000 0.304 137 T C -0.039 174.633 174.700 -0.047 0.000 1.044 137 T CA 0.536 62.673 62.100 0.061 0.000 1.141 137 T CB -0.292 68.676 68.868 0.167 0.000 1.023 137 T HN 0.462 nan 8.240 nan 0.000 0.533 138 N N 3.707 122.397 118.700 -0.018 0.000 2.479 138 N HA 0.316 5.057 4.740 0.002 0.000 0.285 138 N C -2.686 172.781 175.510 -0.072 0.000 1.075 138 N CA -1.717 51.321 53.050 -0.022 0.000 0.967 138 N CB 0.853 39.352 38.487 0.020 0.000 1.137 138 N HN 0.324 nan 8.380 nan 0.000 0.472 139 P HA -0.020 nan 4.420 nan 0.000 0.274 139 P C 0.883 178.128 177.300 -0.091 0.000 1.291 139 P CA -0.022 63.036 63.100 -0.071 0.000 0.815 139 P CB 0.924 32.573 31.700 -0.086 0.000 0.897 140 V N 3.905 123.797 119.914 -0.037 0.000 2.278 140 V HA -0.307 3.814 4.120 0.002 0.000 0.251 140 V C 1.620 177.675 176.094 -0.066 0.000 1.062 140 V CA 2.337 64.599 62.300 -0.063 0.000 1.038 140 V CB -0.594 31.202 31.823 -0.044 0.000 0.646 140 V HN 0.481 nan 8.190 nan 0.000 0.447 141 D N -0.318 120.070 120.400 -0.020 0.000 2.117 141 D HA -0.142 4.499 4.640 0.002 0.000 0.197 141 D C 2.189 178.494 176.300 0.008 0.000 0.987 141 D CA 1.721 55.731 54.000 0.017 0.000 0.829 141 D CB -0.140 40.677 40.800 0.029 0.000 0.961 141 D HN 0.423 nan 8.370 nan 0.000 0.460 142 I N 1.041 121.579 120.570 -0.053 0.000 2.142 142 I HA -0.198 3.973 4.170 0.002 0.000 0.240 142 I C 2.679 178.727 176.117 -0.116 0.000 1.078 142 I CA 0.832 62.080 61.300 -0.087 0.000 1.343 142 I CB -1.100 36.808 38.000 -0.154 0.000 1.046 142 I HN 0.008 nan 8.210 nan 0.000 0.405 143 L N 0.180 121.259 121.223 -0.240 0.000 2.201 143 L HA -0.155 4.186 4.340 0.002 0.000 0.212 143 L C 2.535 179.213 176.870 -0.321 0.000 1.105 143 L CA 1.125 55.701 54.840 -0.440 0.000 0.775 143 L CB -0.806 40.795 42.059 -0.763 0.000 0.913 143 L HN 0.233 nan 8.230 nan 0.000 0.440 144 T N -1.500 112.914 114.554 -0.234 0.000 2.737 144 T HA -0.231 4.120 4.350 0.002 0.000 0.265 144 T C 1.700 176.129 174.700 -0.451 0.000 1.038 144 T CA 1.307 63.218 62.100 -0.315 0.000 1.144 144 T CB -0.349 68.325 68.868 -0.324 0.000 0.866 144 T HN 0.282 nan 8.240 nan 0.000 0.434 145 Y N 2.378 122.415 120.300 -0.439 0.000 2.128 145 Y HA -0.126 4.425 4.550 0.002 0.000 0.284 145 Y C 2.511 178.402 175.900 -0.015 0.000 1.154 145 Y CA 0.993 59.038 58.100 -0.093 0.000 1.149 145 Y CB -0.937 37.649 38.460 0.210 0.000 0.976 145 Y HN 0.180 nan 8.280 nan 0.000 0.505 146 A N -0.558 122.389 122.820 0.211 0.000 1.865 146 A HA -0.240 4.081 4.320 0.002 0.000 0.217 146 A C 2.269 179.560 177.584 -0.488 0.000 1.191 146 A CA 2.706 54.641 52.037 -0.170 0.000 0.623 146 A CB -1.482 17.407 19.000 -0.185 0.000 0.826 146 A HN 0.518 nan 8.150 nan 0.000 0.444 147 T N -1.407 113.020 114.554 -0.211 0.000 2.759 147 T HA -0.228 4.123 4.350 0.002 0.000 0.269 147 T C 1.433 176.015 174.700 -0.197 0.000 1.042 147 T CA 1.674 63.660 62.100 -0.191 0.000 1.140 147 T CB -0.385 68.291 68.868 -0.320 0.000 0.864 147 T HN 0.768 nan 8.240 nan 0.000 0.455 148 W N 2.456 123.546 121.300 -0.350 0.000 2.352 148 W HA -0.116 4.545 4.660 0.002 0.000 0.322 148 W C 2.271 178.647 176.519 -0.238 0.000 1.208 148 W CA 1.217 58.407 57.345 -0.258 0.000 1.286 148 W CB -0.687 28.620 29.460 -0.256 0.000 1.167 148 W HN -0.013 nan 8.180 nan 0.000 0.469 149 K N 0.112 120.072 120.400 -0.733 0.000 2.030 149 K HA -0.269 4.053 4.320 0.002 0.000 0.222 149 K C 1.947 178.320 176.600 -0.378 0.000 1.056 149 K CA 2.847 58.632 56.287 -0.836 0.000 0.957 149 K CB -1.404 30.619 32.500 -0.794 0.000 0.727 149 K HN 0.212 nan 8.250 nan 0.000 0.452 150 F N 0.569 120.380 119.950 -0.232 0.000 2.216 150 F HA -0.100 4.428 4.527 0.002 0.000 0.300 150 F C 2.598 178.323 175.800 -0.125 0.000 1.085 150 F CA 1.300 59.220 58.000 -0.132 0.000 1.326 150 F CB -1.433 37.546 39.000 -0.035 0.000 1.027 150 F HN 0.251 nan 8.300 nan 0.000 0.497 151 S N -0.508 115.209 115.700 0.028 0.000 2.414 151 S HA 0.170 4.641 4.470 0.002 0.000 0.227 151 S C 2.044 176.671 174.600 0.045 0.000 1.022 151 S CA 0.754 59.001 58.200 0.077 0.000 0.958 151 S CB -0.683 62.594 63.200 0.128 0.000 0.797 151 S HN 0.572 nan 8.310 nan 0.000 0.493 152 G N 1.088 109.833 108.800 -0.092 0.000 2.155 152 G HA2 -0.235 3.726 3.960 0.002 0.000 0.257 152 G HA3 -0.235 3.726 3.960 0.002 0.000 0.257 152 G C -0.007 174.888 174.900 -0.008 0.000 0.983 152 G CA 0.635 45.667 45.100 -0.114 0.000 0.676 152 G HN 0.564 nan 8.290 nan 0.000 0.528 153 L N 1.150 122.426 121.223 0.088 0.000 2.439 153 L HA 0.460 4.801 4.340 0.002 0.000 0.259 153 L C -1.317 175.688 176.870 0.224 0.000 1.129 153 L CA -2.167 52.769 54.840 0.160 0.000 0.803 153 L CB 0.713 42.914 42.059 0.238 0.000 1.161 153 L HN -0.043 nan 8.230 nan 0.000 0.462 154 P HA 0.025 nan 4.420 nan 0.000 0.276 154 P C 0.163 177.514 177.300 0.086 0.000 1.230 154 P CA -0.136 63.021 63.100 0.095 0.000 0.776 154 P CB 0.320 31.999 31.700 -0.034 0.000 0.888 155 H N 1.527 120.619 119.070 0.035 0.000 2.554 155 H HA -0.111 4.446 4.556 0.002 0.000 0.290 155 H C 0.054 175.334 175.328 -0.081 0.000 1.058 155 H CA 1.006 56.876 56.048 -0.298 0.000 1.224 155 H CB -0.383 28.644 29.762 -1.224 0.000 1.359 155 H HN 0.359 nan 8.280 nan 0.000 0.589 156 E N 0.995 121.078 120.200 -0.194 0.000 2.481 156 E HA 0.036 4.387 4.350 0.002 0.000 0.195 156 E C 1.600 178.237 176.600 0.061 0.000 1.047 156 E CA 0.220 56.589 56.400 -0.051 0.000 0.867 156 E CB 0.180 29.822 29.700 -0.097 0.000 0.858 156 E HN 0.536 nan 8.360 nan 0.000 0.513 157 R N 0.048 120.615 120.500 0.112 0.000 2.432 157 R HA 0.220 4.561 4.340 0.002 0.000 0.260 157 R C -0.402 176.069 176.300 0.285 0.000 0.935 157 R CA 0.076 56.284 56.100 0.179 0.000 1.080 157 R CB 1.114 31.517 30.300 0.173 0.000 1.155 157 R HN -0.065 nan 8.270 nan 0.000 0.531 158 V N 3.072 123.157 119.914 0.285 0.000 2.340 158 V HA 0.366 4.487 4.120 0.002 0.000 0.277 158 V C -0.229 176.014 176.094 0.248 0.000 1.017 158 V CA -0.606 61.859 62.300 0.275 0.000 0.820 158 V CB 1.332 33.297 31.823 0.236 0.000 1.028 158 V HN 0.119 nan 8.190 nan 0.000 0.436 159 I N 3.252 123.944 120.570 0.204 0.000 2.392 159 I HA 0.743 4.914 4.170 0.002 0.000 0.295 159 I C 0.901 177.074 176.117 0.094 0.000 0.985 159 I CA -0.287 61.114 61.300 0.169 0.000 1.221 159 I CB 1.746 39.820 38.000 0.124 0.000 1.366 159 I HN 0.600 nan 8.210 nan 0.000 0.467 160 G N 2.066 110.909 108.800 0.071 0.000 2.489 160 G HA2 0.379 4.340 3.960 0.002 0.000 0.327 160 G HA3 0.379 4.340 3.960 0.002 0.000 0.327 160 G C 0.601 175.493 174.900 -0.013 0.000 1.189 160 G CA -0.443 44.660 45.100 0.006 0.000 0.962 160 G HN 0.686 nan 8.290 nan 0.000 0.486 161 S N -0.029 115.631 115.700 -0.066 0.000 2.522 161 S HA 0.150 4.621 4.470 0.002 0.000 0.227 161 S C 2.209 176.728 174.600 -0.135 0.000 0.986 161 S CA 0.906 59.043 58.200 -0.106 0.000 0.929 161 S CB -0.573 62.536 63.200 -0.151 0.000 0.769 161 S HN 1.880 nan 8.310 nan 0.000 0.529 162 G N 2.589 111.317 108.800 -0.121 0.000 2.669 162 G HA2 -0.465 3.496 3.960 0.002 0.000 0.365 162 G HA3 -0.465 3.496 3.960 0.002 0.000 0.365 162 G C 0.904 175.738 174.900 -0.110 0.000 1.119 162 G CA 2.139 47.189 45.100 -0.085 0.000 0.908 162 G HN 1.331 nan 8.290 nan 0.000 0.615 163 T N -0.997 113.525 114.554 -0.053 0.000 3.260 163 T HA 0.594 4.945 4.350 0.002 0.000 0.254 163 T C 1.765 176.443 174.700 -0.036 0.000 0.951 163 T CA 0.639 62.731 62.100 -0.012 0.000 0.918 163 T CB 0.399 69.263 68.868 -0.007 0.000 1.098 163 T HN 0.687 nan 8.240 nan 0.000 0.563 164 I N -0.197 120.331 120.570 -0.070 0.000 2.500 164 I HA 0.063 4.234 4.170 0.002 0.000 0.252 164 I C 1.687 177.806 176.117 0.003 0.000 1.142 164 I CA 0.685 61.963 61.300 -0.037 0.000 1.451 164 I CB 0.105 38.076 38.000 -0.047 0.000 1.093 164 I HN 0.297 nan 8.210 nan 0.000 0.430 165 L N 1.208 122.423 121.223 -0.013 0.000 2.095 165 L HA -0.091 4.250 4.340 0.002 0.000 0.204 165 L C 1.757 178.678 176.870 0.086 0.000 1.080 165 L CA 1.934 56.793 54.840 0.033 0.000 0.759 165 L CB -0.920 41.149 42.059 0.016 0.000 0.914 165 L HN 0.205 nan 8.230 nan 0.000 0.439 166 D N -1.384 119.078 120.400 0.103 0.000 2.158 166 D HA -0.207 4.435 4.640 0.002 0.000 0.197 166 D C 1.812 178.179 176.300 0.112 0.000 0.995 166 D CA 1.912 55.975 54.000 0.105 0.000 0.846 166 D CB 0.044 40.905 40.800 0.101 0.000 0.941 166 D HN 0.313 nan 8.370 nan 0.000 0.456 167 T N -0.628 113.991 114.554 0.108 0.000 3.014 167 T HA 0.090 4.441 4.350 0.002 0.000 0.263 167 T C 1.955 176.780 174.700 0.209 0.000 1.078 167 T CA 0.738 62.942 62.100 0.173 0.000 1.135 167 T CB -0.060 68.899 68.868 0.151 0.000 0.895 167 T HN 0.174 nan 8.240 nan 0.000 0.480 168 A N 1.986 124.898 122.820 0.154 0.000 1.933 168 A HA -0.086 4.235 4.320 0.002 0.000 0.218 168 A C 2.351 180.063 177.584 0.212 0.000 1.175 168 A CA 1.173 53.304 52.037 0.157 0.000 0.628 168 A CB -0.364 18.696 19.000 0.101 0.000 0.814 168 A HN 0.377 nan 8.150 nan 0.000 0.444 169 R N -2.008 118.621 120.500 0.214 0.000 2.062 169 R HA -0.073 4.268 4.340 0.002 0.000 0.231 169 R C 2.003 178.518 176.300 0.357 0.000 1.136 169 R CA 1.488 57.750 56.100 0.270 0.000 0.948 169 R CB -0.564 29.850 30.300 0.190 0.000 0.845 169 R HN 0.498 nan 8.270 nan 0.000 0.430 170 F N 2.211 122.244 119.950 0.139 0.000 2.095 170 F HA -0.205 4.323 4.527 0.002 0.000 0.298 170 F C 2.311 178.187 175.800 0.127 0.000 1.104 170 F CA 1.614 59.682 58.000 0.113 0.000 1.232 170 F CB -0.170 38.869 39.000 0.066 0.000 0.987 170 F HN -0.097 nan 8.300 nan 0.000 0.475 171 R N -1.056 119.584 120.500 0.233 0.000 2.092 171 R HA -0.191 4.150 4.340 0.002 0.000 0.231 171 R C 2.293 178.680 176.300 0.144 0.000 1.119 171 R CA 1.681 57.855 56.100 0.123 0.000 0.970 171 R CB -1.341 29.056 30.300 0.162 0.000 0.864 171 R HN 0.415 nan 8.270 nan 0.000 0.440 172 F N 2.375 122.378 119.950 0.089 0.000 2.075 172 F HA -0.108 4.420 4.527 0.002 0.000 0.297 172 F C 1.974 177.821 175.800 0.077 0.000 1.113 172 F CA 1.302 59.348 58.000 0.076 0.000 1.218 172 F CB -0.377 38.667 39.000 0.073 0.000 0.984 172 F HN -0.164 nan 8.300 nan 0.000 0.472 173 L N 0.123 121.228 121.223 -0.197 0.000 2.042 173 L HA -0.254 4.087 4.340 0.002 0.000 0.210 173 L C 2.570 179.347 176.870 -0.155 0.000 1.076 173 L CA 1.494 56.175 54.840 -0.266 0.000 0.749 173 L CB -1.049 41.009 42.059 -0.002 0.000 0.893 173 L HN 0.280 nan 8.230 nan 0.000 0.432 174 L N -0.360 120.816 121.223 -0.079 0.000 2.072 174 L HA -0.061 4.280 4.340 0.002 0.000 0.205 174 L C 2.755 179.705 176.870 0.132 0.000 1.079 174 L CA 1.138 56.017 54.840 0.065 0.000 0.752 174 L CB -1.138 40.909 42.059 -0.020 0.000 0.906 174 L HN 0.304 nan 8.230 nan 0.000 0.436 175 G N -0.288 108.520 108.800 0.013 0.000 2.475 175 G HA2 -0.254 3.707 3.960 0.002 0.000 0.220 175 G HA3 -0.254 3.707 3.960 0.002 0.000 0.220 175 G C 1.459 176.355 174.900 -0.008 0.000 1.125 175 G CA 0.784 45.898 45.100 0.024 0.000 0.755 175 G HN 0.430 nan 8.290 nan 0.000 0.565 176 E N -0.931 119.191 120.200 -0.131 0.000 2.060 176 E HA -0.033 4.319 4.350 0.002 0.000 0.189 176 E C 2.098 178.648 176.600 -0.082 0.000 0.974 176 E CA 0.326 56.634 56.400 -0.155 0.000 0.808 176 E CB -0.241 29.273 29.700 -0.311 0.000 0.768 176 E HN 0.500 nan 8.360 nan 0.000 0.453 177 Y N 0.508 120.697 120.300 -0.185 0.000 2.151 177 Y HA -0.266 4.285 4.550 0.002 0.000 0.284 177 Y C 1.687 177.355 175.900 -0.386 0.000 1.166 177 Y CA 1.725 59.649 58.100 -0.293 0.000 1.163 177 Y CB -0.132 38.120 38.460 -0.347 0.000 0.974 177 Y HN -0.053 nan 8.280 nan 0.000 0.511 178 F N -1.189 118.785 119.950 0.040 0.000 2.698 178 F HA 0.162 4.690 4.527 0.002 0.000 0.295 178 F C 1.607 177.373 175.800 -0.057 0.000 1.124 178 F CA 0.898 58.887 58.000 -0.018 0.000 1.426 178 F CB -0.083 38.941 39.000 0.040 0.000 1.120 178 F HN -0.210 nan 8.300 nan 0.000 0.583 179 S N 0.004 115.748 115.700 0.073 0.000 3.695 179 S HA -0.106 4.365 4.470 0.002 0.000 0.310 179 S C -0.145 174.486 174.600 0.052 0.000 1.166 179 S CA 0.354 58.572 58.200 0.029 0.000 0.882 179 S CB -1.780 61.418 63.200 -0.003 0.000 0.949 179 S HN 0.248 nan 8.310 nan 0.000 0.540 180 V N -1.520 118.436 119.914 0.070 0.000 3.019 180 V HA 1.009 5.130 4.120 0.002 0.000 0.317 180 V C 0.463 176.581 176.094 0.040 0.000 1.094 180 V CA -0.668 61.660 62.300 0.046 0.000 1.000 180 V CB 1.697 33.538 31.823 0.030 0.000 1.060 180 V HN 0.796 nan 8.190 nan 0.000 0.443 181 A N 3.059 125.900 122.820 0.035 0.000 2.511 181 A HA 0.509 4.830 4.320 0.002 0.000 0.242 181 A C -0.900 176.715 177.584 0.051 0.000 1.069 181 A CA -0.631 51.437 52.037 0.051 0.000 0.763 181 A CB -0.226 18.803 19.000 0.049 0.000 1.001 181 A HN 0.873 nan 8.150 nan 0.000 0.498 182 P HA -0.197 nan 4.420 nan 0.000 0.216 182 P C 0.785 178.131 177.300 0.077 0.000 1.150 182 P CA 1.321 64.480 63.100 0.099 0.000 0.837 182 P CB 0.085 31.901 31.700 0.192 0.000 0.786 183 Q N -0.322 119.530 119.800 0.088 0.000 2.522 183 Q HA -0.125 4.216 4.340 0.002 0.000 0.216 183 Q C 1.385 177.421 176.000 0.060 0.000 0.986 183 Q CA 1.296 57.154 55.803 0.093 0.000 0.901 183 Q CB -1.064 27.728 28.738 0.090 0.000 0.954 183 Q HN 0.493 nan 8.270 nan 0.000 0.502 184 N N -1.442 117.248 118.700 -0.017 0.000 2.184 184 N HA 0.113 4.854 4.740 0.002 0.000 0.206 184 N C -1.022 174.266 175.510 -0.369 0.000 1.151 184 N CA -0.223 52.746 53.050 -0.135 0.000 0.878 184 N CB 1.178 39.629 38.487 -0.059 0.000 1.014 184 N HN -0.077 nan 8.380 nan 0.000 0.512 185 V N 2.417 122.173 119.914 -0.263 0.000 2.432 185 V HA 0.099 4.220 4.120 0.002 0.000 0.271 185 V C -0.375 175.531 176.094 -0.314 0.000 1.046 185 V CA -0.294 61.850 62.300 -0.261 0.000 0.945 185 V CB 0.534 32.298 31.823 -0.098 0.000 0.992 185 V HN 0.275 nan 8.190 nan 0.000 0.471 186 H N 4.461 123.573 119.070 0.068 0.000 2.690 186 H HA 0.774 5.331 4.556 0.002 0.000 0.280 186 H C 0.145 175.471 175.328 -0.003 0.000 1.138 186 H CA 0.016 56.123 56.048 0.097 0.000 1.241 186 H CB 1.300 31.193 29.762 0.218 0.000 1.394 186 H HN 0.810 nan 8.280 nan 0.000 0.489 187 A N 3.024 125.917 122.820 0.123 0.000 2.606 187 A HA 0.671 4.992 4.320 0.002 0.000 0.293 187 A C -1.844 175.936 177.584 0.325 0.000 1.082 187 A CA -0.673 51.422 52.037 0.096 0.000 0.685 187 A CB 1.932 20.987 19.000 0.091 0.000 1.284 187 A HN 0.323 nan 8.150 nan 0.000 0.408 188 Y N -0.254 120.137 120.300 0.152 0.000 2.605 188 Y HA 0.698 5.249 4.550 0.002 0.000 0.343 188 Y C -0.136 175.667 175.900 -0.162 0.000 1.036 188 Y CA -1.857 56.274 58.100 0.052 0.000 1.065 188 Y CB 1.532 40.010 38.460 0.030 0.000 1.288 188 Y HN 0.476 nan 8.280 nan 0.000 0.481 189 I N 4.177 124.754 120.570 0.012 0.000 2.436 189 I HA 0.487 4.658 4.170 0.002 0.000 0.289 189 I C -0.364 175.719 176.117 -0.057 0.000 1.010 189 I CA -0.718 60.493 61.300 -0.148 0.000 1.098 189 I CB 1.428 39.341 38.000 -0.144 0.000 1.266 189 I HN 0.611 nan 8.210 nan 0.000 0.434 190 I N 2.095 122.637 120.570 -0.047 0.000 3.042 190 I HA 1.013 5.184 4.170 0.002 0.000 0.310 190 I C 0.209 176.341 176.117 0.026 0.000 1.117 190 I CA -0.554 60.745 61.300 -0.002 0.000 1.003 190 I CB 2.400 40.408 38.000 0.014 0.000 1.228 190 I HN 0.701 nan 8.210 nan 0.000 0.443 191 G N 2.466 111.278 108.800 0.019 0.000 2.582 191 G HA2 -0.167 3.794 3.960 0.002 0.000 0.222 191 G HA3 -0.167 3.794 3.960 0.002 0.000 0.222 191 G C -0.530 174.315 174.900 -0.092 0.000 1.311 191 G CA 0.007 45.032 45.100 -0.124 0.000 0.915 191 G HN 1.275 nan 8.290 nan 0.000 0.528 192 E N -0.097 120.022 120.200 -0.136 0.000 2.652 192 E HA 0.048 4.399 4.350 0.002 0.000 0.255 192 E C 0.417 177.007 176.600 -0.017 0.000 0.952 192 E CA 0.247 56.597 56.400 -0.083 0.000 0.947 192 E CB 0.107 29.732 29.700 -0.125 0.000 0.912 192 E HN 0.809 nan 8.360 nan 0.000 0.489 193 H N 4.212 123.240 119.070 -0.070 0.000 3.330 193 H HA 0.352 4.909 4.556 0.002 0.000 0.260 193 H C -0.004 175.288 175.328 -0.061 0.000 1.439 193 H CA 1.082 57.093 56.048 -0.061 0.000 1.540 193 H CB -0.253 29.474 29.762 -0.059 0.000 1.698 193 H HN 0.651 nan 8.280 nan 0.000 0.516 194 G N 2.876 111.534 108.800 -0.237 0.000 2.392 194 G HA2 -0.100 3.861 3.960 0.002 0.000 0.260 194 G HA3 -0.100 3.861 3.960 0.002 0.000 0.260 194 G C -0.047 174.801 174.900 -0.087 0.000 1.226 194 G CA -0.092 44.882 45.100 -0.209 0.000 0.913 194 G HN 0.354 nan 8.290 nan 0.000 0.483 195 D N 0.551 120.934 120.400 -0.028 0.000 2.149 195 D HA -0.113 4.528 4.640 0.002 0.000 0.198 195 D C 2.544 178.871 176.300 0.046 0.000 0.990 195 D CA 2.283 56.299 54.000 0.027 0.000 0.839 195 D CB -0.420 40.401 40.800 0.034 0.000 0.948 195 D HN 0.555 nan 8.370 nan 0.000 0.460 196 T N -0.937 113.616 114.554 -0.002 0.000 3.148 196 T HA -0.009 4.342 4.350 0.002 0.000 0.253 196 T C 0.797 175.504 174.700 0.010 0.000 1.134 196 T CA -0.326 61.779 62.100 0.008 0.000 1.051 196 T CB -0.384 68.410 68.868 -0.122 0.000 0.959 196 T HN 0.344 nan 8.240 nan 0.000 0.525 197 E N 2.204 122.414 120.200 0.017 0.000 2.458 197 E HA 0.275 4.626 4.350 0.002 0.000 0.264 197 E C -0.133 176.494 176.600 0.044 0.000 1.097 197 E CA -0.543 55.871 56.400 0.024 0.000 0.973 197 E CB 0.220 29.947 29.700 0.044 0.000 0.963 197 E HN 0.638 nan 8.360 nan 0.000 0.451 198 L N -2.388 118.798 121.223 -0.061 0.000 2.445 198 L HA 0.617 4.958 4.340 0.002 0.000 0.262 198 L C -2.831 173.779 176.870 -0.433 0.000 0.974 198 L CA -2.873 51.809 54.840 -0.263 0.000 0.822 198 L CB 2.341 44.322 42.059 -0.129 0.000 1.339 198 L HN 0.349 nan 8.230 nan 0.000 0.409 199 P HA 0.134 nan 4.420 nan 0.000 0.281 199 P C -0.416 176.476 177.300 -0.681 0.000 1.252 199 P CA -0.216 62.229 63.100 -1.091 0.000 0.778 199 P CB 1.784 32.410 31.700 -1.790 0.000 0.895 200 V N 5.065 124.752 119.914 -0.379 0.000 2.287 200 V HA 0.042 4.163 4.120 0.002 0.000 0.246 200 V C 1.227 177.262 176.094 -0.099 0.000 1.165 200 V CA 0.034 62.250 62.300 -0.139 0.000 1.088 200 V CB -1.138 30.686 31.823 0.001 0.000 1.242 200 V HN 0.663 nan 8.190 nan 0.000 0.497 201 W N 1.974 123.274 121.300 -0.001 0.000 2.381 201 W HA -0.178 4.483 4.660 0.002 0.000 0.301 201 W C 2.666 179.150 176.519 -0.059 0.000 1.205 201 W CA 1.125 58.474 57.345 0.006 0.000 1.285 201 W CB -0.153 29.308 29.460 0.002 0.000 1.133 201 W HN 0.653 nan 8.180 nan 0.000 0.521 202 S N -0.119 115.693 115.700 0.186 0.000 2.528 202 S HA -0.219 4.252 4.470 0.002 0.000 0.244 202 S C 1.300 175.914 174.600 0.023 0.000 0.982 202 S CA 1.474 59.727 58.200 0.089 0.000 0.953 202 S CB -0.187 63.058 63.200 0.075 0.000 0.754 202 S HN 0.339 nan 8.310 nan 0.000 0.529 203 Q N -0.019 119.753 119.800 -0.046 0.000 2.074 203 Q HA 0.597 4.938 4.340 0.002 0.000 0.265 203 Q C -0.525 175.126 176.000 -0.582 0.000 0.855 203 Q CA 0.154 55.873 55.803 -0.140 0.000 1.083 203 Q CB 1.309 30.047 28.738 -0.000 0.000 1.260 203 Q HN 0.575 nan 8.270 nan 0.000 0.427 204 A N 0.371 122.768 122.820 -0.705 0.000 2.318 204 A HA 0.755 5.076 4.320 0.002 0.000 0.324 204 A C -1.335 175.623 177.584 -1.043 0.000 1.170 204 A CA -0.353 51.225 52.037 -0.766 0.000 0.810 204 A CB 0.437 19.334 19.000 -0.171 0.000 1.198 204 A HN 0.288 nan 8.150 nan 0.000 0.484 205 Y N 1.010 121.313 120.300 0.004 0.000 2.598 205 Y HA 0.665 5.216 4.550 0.002 0.000 0.340 205 Y C 0.094 175.899 175.900 -0.159 0.000 1.038 205 Y CA -1.432 56.638 58.100 -0.049 0.000 1.100 205 Y CB 1.493 39.974 38.460 0.035 0.000 1.281 205 Y HN 0.386 nan 8.280 nan 0.000 0.488 206 I N 2.340 122.867 120.570 -0.071 0.000 2.623 206 I HA 0.444 4.615 4.170 0.002 0.000 0.275 206 I C 0.542 176.595 176.117 -0.106 0.000 1.108 206 I CA 0.051 61.221 61.300 -0.217 0.000 1.120 206 I CB 0.317 38.056 38.000 -0.435 0.000 1.249 206 I HN 0.995 nan 8.210 nan 0.000 0.500 207 G N 4.887 113.630 108.800 -0.095 0.000 2.848 207 G HA2 -0.244 3.717 3.960 0.002 0.000 0.246 207 G HA3 -0.244 3.717 3.960 0.002 0.000 0.246 207 G C 0.403 175.373 174.900 0.116 0.000 1.374 207 G CA 0.281 45.385 45.100 0.006 0.000 0.982 207 G HN 0.697 nan 8.290 nan 0.000 0.563 208 V N -2.041 117.900 119.914 0.044 0.000 3.477 208 V HA 0.786 4.907 4.120 0.002 0.000 0.297 208 V C 0.683 176.773 176.094 -0.008 0.000 1.433 208 V CA 1.319 63.602 62.300 -0.028 0.000 1.052 208 V CB 0.729 32.519 31.823 -0.054 0.000 0.895 208 V HN 0.939 nan 8.190 nan 0.000 0.438 209 M N 2.586 122.225 119.600 0.065 0.000 2.205 209 M HA 0.684 5.165 4.480 0.002 0.000 0.344 209 M C -2.901 173.500 176.300 0.167 0.000 1.085 209 M CA -1.959 53.391 55.300 0.084 0.000 1.001 209 M CB 1.960 34.566 32.600 0.011 0.000 1.626 209 M HN -0.091 nan 8.290 nan 0.000 0.442 210 P HA 0.070 nan 4.420 nan 0.000 0.267 210 P C 0.396 177.684 177.300 -0.020 0.000 1.205 210 P CA 0.216 63.402 63.100 0.144 0.000 0.765 210 P CB 0.426 32.212 31.700 0.143 0.000 0.828 211 I N 2.680 123.188 120.570 -0.103 0.000 2.058 211 I HA -0.218 3.953 4.170 0.002 0.000 0.235 211 I C 1.370 177.463 176.117 -0.040 0.000 1.053 211 I CA 1.430 62.653 61.300 -0.129 0.000 1.313 211 I CB -0.162 37.803 38.000 -0.060 0.000 1.039 211 I HN 0.295 nan 8.210 nan 0.000 0.396 212 R N 2.193 122.672 120.500 -0.036 0.000 3.206 212 R HA -0.005 4.336 4.340 0.002 0.000 0.209 212 R C 0.538 176.832 176.300 -0.011 0.000 1.632 212 R CA 0.406 56.480 56.100 -0.043 0.000 1.234 212 R CB -0.310 29.943 30.300 -0.078 0.000 1.270 212 R HN 0.534 nan 8.270 nan 0.000 0.665 213 K N -0.530 119.873 120.400 0.005 0.000 2.256 213 K HA -0.004 4.317 4.320 0.002 0.000 0.130 213 K C 0.523 177.142 176.600 0.032 0.000 2.157 213 K CA -0.117 56.180 56.287 0.017 0.000 1.240 213 K CB -0.375 32.138 32.500 0.022 0.000 2.378 213 K HN 0.193 nan 8.250 nan 0.000 0.491 214 L N 1.967 123.213 121.223 0.039 0.000 2.162 214 L HA 0.136 4.477 4.340 0.002 0.000 0.205 214 L C 2.305 179.280 176.870 0.175 0.000 1.086 214 L CA 0.958 55.854 54.840 0.093 0.000 0.778 214 L CB 0.088 42.155 42.059 0.014 0.000 0.928 214 L HN 0.255 nan 8.230 nan 0.000 0.446 215 V N -1.115 118.908 119.914 0.183 0.000 3.461 215 V HA -0.082 4.039 4.120 0.002 0.000 0.267 215 V C 2.159 178.291 176.094 0.063 0.000 1.186 215 V CA 1.149 63.543 62.300 0.157 0.000 1.154 215 V CB -0.501 31.408 31.823 0.143 0.000 0.802 215 V HN 0.658 nan 8.190 nan 0.000 0.474 216 E N 2.135 122.362 120.200 0.045 0.000 2.130 216 E HA -0.230 4.121 4.350 0.002 0.000 0.196 216 E C 1.828 178.439 176.600 0.018 0.000 0.998 216 E CA 2.059 58.470 56.400 0.018 0.000 0.806 216 E CB -0.644 29.066 29.700 0.017 0.000 0.738 216 E HN 0.723 nan 8.360 nan 0.000 0.459 217 S N 0.922 116.641 115.700 0.031 0.000 2.607 217 S HA -0.025 4.446 4.470 0.002 0.000 0.224 217 S C 0.990 175.602 174.600 0.020 0.000 0.969 217 S CA 0.739 58.954 58.200 0.025 0.000 0.927 217 S CB -0.147 63.073 63.200 0.033 0.000 0.772 217 S HN 0.441 nan 8.310 nan 0.000 0.533 218 K N 0.757 121.170 120.400 0.022 0.000 3.257 218 K HA 0.291 4.612 4.320 0.002 0.000 0.196 218 K C 0.323 176.928 176.600 0.008 0.000 1.089 218 K CA -0.509 55.786 56.287 0.014 0.000 0.959 218 K CB -0.182 32.327 32.500 0.016 0.000 0.719 218 K HN 0.093 nan 8.250 nan 0.000 0.446 219 G N 1.516 110.317 108.800 0.002 0.000 2.497 219 G HA2 -0.145 3.816 3.960 0.002 0.000 0.228 219 G HA3 -0.145 3.816 3.960 0.002 0.000 0.228 219 G C 0.395 175.287 174.900 -0.013 0.000 1.190 219 G CA 0.395 45.489 45.100 -0.010 0.000 0.857 219 G HN 0.561 nan 8.290 nan 0.000 0.526 220 E N -0.223 119.963 120.200 -0.024 0.000 2.971 220 E HA -0.205 4.146 4.350 0.002 0.000 0.271 220 E C 1.012 177.601 176.600 -0.018 0.000 1.053 220 E CA 1.702 58.087 56.400 -0.026 0.000 0.817 220 E CB -0.302 29.386 29.700 -0.019 0.000 1.410 220 E HN 0.797 nan 8.360 nan 0.000 0.445 221 E N -1.585 118.609 120.200 -0.011 0.000 2.905 221 E HA 0.194 4.545 4.350 0.002 0.000 0.197 221 E C 1.842 178.452 176.600 0.018 0.000 1.016 221 E CA 0.677 57.080 56.400 0.006 0.000 1.307 221 E CB -0.768 28.938 29.700 0.010 0.000 1.255 221 E HN 0.148 nan 8.360 nan 0.000 0.527 222 A N 2.087 124.920 122.820 0.023 0.000 1.883 222 A HA -0.235 4.086 4.320 0.002 0.000 0.217 222 A C 2.171 179.698 177.584 -0.096 0.000 1.186 222 A CA 1.686 53.736 52.037 0.022 0.000 0.624 222 A CB -0.489 18.544 19.000 0.056 0.000 0.822 222 A HN 0.063 nan 8.150 nan 0.000 0.444 223 Q N 0.091 119.834 119.800 -0.094 0.000 2.062 223 Q HA -0.208 4.133 4.340 0.002 0.000 0.209 223 Q C 2.059 177.981 176.000 -0.129 0.000 0.996 223 Q CA 1.956 57.677 55.803 -0.137 0.000 0.859 223 Q CB -0.346 28.336 28.738 -0.093 0.000 0.920 223 Q HN 0.606 nan 8.270 nan 0.000 0.415 224 K N 0.453 120.809 120.400 -0.073 0.000 2.097 224 K HA -0.107 4.214 4.320 0.002 0.000 0.205 224 K C 1.745 178.313 176.600 -0.053 0.000 1.050 224 K CA 1.074 57.335 56.287 -0.044 0.000 0.938 224 K CB -0.322 32.169 32.500 -0.015 0.000 0.718 224 K HN 0.224 nan 8.250 nan 0.000 0.442 225 D N 1.344 121.694 120.400 -0.083 0.000 2.106 225 D HA -0.141 4.500 4.640 0.002 0.000 0.191 225 D C 2.039 178.180 176.300 -0.265 0.000 0.997 225 D CA 0.890 54.802 54.000 -0.147 0.000 0.834 225 D CB -0.312 40.455 40.800 -0.055 0.000 0.956 225 D HN 0.070 nan 8.370 nan 0.000 0.448 226 L N 0.261 121.279 121.223 -0.343 0.000 2.079 226 L HA -0.188 4.153 4.340 0.002 0.000 0.210 226 L C 2.103 179.011 176.870 0.064 0.000 1.081 226 L CA 1.266 55.943 54.840 -0.272 0.000 0.752 226 L CB -0.373 41.360 42.059 -0.544 0.000 0.896 226 L HN 0.006 nan 8.230 nan 0.000 0.433 227 E N -0.810 119.421 120.200 0.052 0.000 2.299 227 E HA -0.049 4.303 4.350 0.002 0.000 0.193 227 E C 2.290 179.037 176.600 0.245 0.000 0.998 227 E CA 0.200 56.736 56.400 0.225 0.000 0.851 227 E CB 0.179 29.953 29.700 0.124 0.000 0.795 227 E HN 0.189 nan 8.360 nan 0.000 0.492 228 R N 0.133 120.714 120.500 0.135 0.000 2.057 228 R HA -0.009 4.332 4.340 0.002 0.000 0.229 228 R C 2.267 178.642 176.300 0.125 0.000 1.136 228 R CA 0.907 57.067 56.100 0.099 0.000 0.952 228 R CB -0.558 29.774 30.300 0.052 0.000 0.848 228 R HN 0.241 nan 8.270 nan 0.000 0.430 229 I N 0.541 121.201 120.570 0.149 0.000 2.068 229 I HA -0.382 3.789 4.170 0.002 0.000 0.238 229 I C 2.387 178.678 176.117 0.290 0.000 1.046 229 I CA 1.744 63.163 61.300 0.198 0.000 1.306 229 I CB -0.518 37.593 38.000 0.185 0.000 1.023 229 I HN 0.067 nan 8.210 nan 0.000 0.399 230 F N 1.501 121.690 119.950 0.398 0.000 2.085 230 F HA -0.282 4.246 4.527 0.002 0.000 0.299 230 F C 2.347 178.250 175.800 0.172 0.000 1.096 230 F CA 2.030 60.238 58.000 0.347 0.000 1.227 230 F CB -0.756 38.492 39.000 0.413 0.000 0.983 230 F HN -0.167 nan 8.300 nan 0.000 0.482 231 V N 0.839 120.603 119.914 -0.250 0.000 2.407 231 V HA -0.321 3.800 4.120 0.002 0.000 0.248 231 V C 2.241 178.188 176.094 -0.245 0.000 1.055 231 V CA 2.058 64.174 62.300 -0.307 0.000 1.049 231 V CB -0.938 30.864 31.823 -0.035 0.000 0.662 231 V HN 0.372 nan 8.190 nan 0.000 0.455 232 N N 0.267 118.901 118.700 -0.110 0.000 2.166 232 N HA -0.121 4.620 4.740 0.002 0.000 0.186 232 N C 1.755 177.223 175.510 -0.071 0.000 1.019 232 N CA 1.313 54.339 53.050 -0.039 0.000 0.856 232 N CB -0.407 38.101 38.487 0.036 0.000 0.993 232 N HN 0.385 nan 8.380 nan 0.000 0.426 233 V N 1.580 121.408 119.914 -0.144 0.000 2.255 233 V HA -0.135 3.986 4.120 0.002 0.000 0.243 233 V C 2.613 178.559 176.094 -0.246 0.000 1.038 233 V CA 1.224 63.448 62.300 -0.126 0.000 1.008 233 V CB -0.447 31.353 31.823 -0.038 0.000 0.645 233 V HN 0.258 nan 8.190 nan 0.000 0.449 234 R N 0.282 120.452 120.500 -0.550 0.000 2.134 234 R HA -0.246 4.095 4.340 0.002 0.000 0.248 234 R C 1.867 178.074 176.300 -0.155 0.000 1.143 234 R CA 2.528 58.387 56.100 -0.401 0.000 0.957 234 R CB -0.628 29.331 30.300 -0.568 0.000 0.867 234 R HN 0.538 nan 8.270 nan 0.000 0.441 235 D N -0.390 119.954 120.400 -0.093 0.000 2.323 235 D HA 0.044 4.685 4.640 0.002 0.000 0.209 235 D C 1.654 177.969 176.300 0.025 0.000 0.973 235 D CA 0.870 54.915 54.000 0.074 0.000 0.874 235 D CB -0.147 40.684 40.800 0.052 0.000 0.930 235 D HN 0.295 nan 8.370 nan 0.000 0.521 236 A N 1.481 124.273 122.820 -0.046 0.000 1.971 236 A HA -0.261 4.060 4.320 0.002 0.000 0.222 236 A C 2.319 179.844 177.584 -0.098 0.000 1.182 236 A CA 2.473 54.485 52.037 -0.042 0.000 0.649 236 A CB -0.858 18.129 19.000 -0.022 0.000 0.818 236 A HN 0.264 nan 8.150 nan 0.000 0.458 237 A N -0.953 121.733 122.820 -0.224 0.000 1.869 237 A HA -0.178 4.143 4.320 0.002 0.000 0.218 237 A C 2.069 179.478 177.584 -0.292 0.000 1.203 237 A CA 1.916 53.741 52.037 -0.353 0.000 0.638 237 A CB -1.061 17.549 19.000 -0.649 0.000 0.831 237 A HN 0.697 nan 8.150 nan 0.000 0.450 238 Y N 0.342 120.613 120.300 -0.048 0.000 2.352 238 Y HA -0.142 4.409 4.550 0.002 0.000 0.292 238 Y C 2.642 178.522 175.900 -0.034 0.000 1.136 238 Y CA 1.282 59.357 58.100 -0.041 0.000 1.227 238 Y CB -0.670 37.764 38.460 -0.043 0.000 0.991 238 Y HN 0.458 nan 8.280 nan 0.000 0.545 239 Q N 0.183 120.038 119.800 0.092 0.000 2.079 239 Q HA -0.113 4.228 4.340 0.002 0.000 0.200 239 Q C 2.169 178.180 176.000 0.019 0.000 0.974 239 Q CA 1.787 57.621 55.803 0.052 0.000 0.840 239 Q CB -0.258 28.503 28.738 0.038 0.000 0.898 239 Q HN 0.528 nan 8.270 nan 0.000 0.430 240 I N 0.495 121.057 120.570 -0.013 0.000 2.202 240 I HA -0.247 3.924 4.170 0.002 0.000 0.242 240 I C 2.315 178.404 176.117 -0.046 0.000 1.091 240 I CA 0.991 62.262 61.300 -0.049 0.000 1.368 240 I CB -0.402 37.541 38.000 -0.095 0.000 1.058 240 I HN 0.180 nan 8.210 nan 0.000 0.410 241 I N 1.062 121.612 120.570 -0.034 0.000 2.145 241 I HA -0.373 3.798 4.170 0.002 0.000 0.244 241 I C 2.726 178.847 176.117 0.007 0.000 1.075 241 I CA 1.938 63.231 61.300 -0.012 0.000 1.332 241 I CB -0.336 37.678 38.000 0.024 0.000 1.033 241 I HN 0.381 nan 8.210 nan 0.000 0.410 242 E N 0.826 121.043 120.200 0.028 0.000 2.208 242 E HA -0.256 4.095 4.350 0.002 0.000 0.193 242 E C 2.093 178.698 176.600 0.010 0.000 0.988 242 E CA 1.094 57.509 56.400 0.025 0.000 0.828 242 E CB 0.170 29.893 29.700 0.037 0.000 0.763 242 E HN 0.325 nan 8.360 nan 0.000 0.478 243 K N 0.389 120.789 120.400 -0.000 0.000 2.067 243 K HA -0.035 4.286 4.320 0.002 0.000 0.203 243 K C 1.935 178.527 176.600 -0.013 0.000 1.048 243 K CA 1.152 57.436 56.287 -0.005 0.000 0.954 243 K CB 0.291 32.786 32.500 -0.007 0.000 0.737 243 K HN -0.119 nan 8.250 nan 0.000 0.444 244 K N -1.277 119.103 120.400 -0.033 0.000 2.447 244 K HA 0.098 4.419 4.320 0.002 0.000 0.205 244 K C 0.593 177.155 176.600 -0.063 0.000 1.059 244 K CA 0.874 57.133 56.287 -0.046 0.000 1.065 244 K CB 1.096 33.556 32.500 -0.068 0.000 0.885 244 K HN 0.294 nan 8.250 nan 0.000 0.545 245 G N 0.803 109.575 108.800 -0.047 0.000 2.257 245 G HA2 -0.290 3.671 3.960 0.002 0.000 0.267 245 G HA3 -0.290 3.671 3.960 0.002 0.000 0.267 245 G C 0.151 175.019 174.900 -0.053 0.000 0.984 245 G CA 0.504 45.580 45.100 -0.039 0.000 0.626 245 G HN 0.982 nan 8.290 nan 0.000 0.540 246 A N -1.603 121.161 122.820 -0.092 0.000 2.583 246 A HA 0.828 5.149 4.320 0.002 0.000 0.298 246 A C -0.274 177.241 177.584 -0.115 0.000 1.055 246 A CA 0.937 52.942 52.037 -0.053 0.000 0.714 246 A CB 0.672 19.628 19.000 -0.073 0.000 1.277 246 A HN 1.879 nan 8.150 nan 0.000 0.406 247 T N -0.352 114.155 114.554 -0.079 0.000 2.929 247 T HA 0.694 5.045 4.350 0.002 0.000 0.284 247 T C -0.001 174.643 174.700 -0.093 0.000 1.014 247 T CA 0.594 62.547 62.100 -0.244 0.000 1.051 247 T CB 0.734 69.512 68.868 -0.150 0.000 1.028 247 T HN 1.745 nan 8.240 nan 0.000 0.485 248 Y N 0.274 120.460 120.300 -0.189 0.000 3.027 248 Y HA 0.300 4.851 4.550 0.002 0.000 0.315 248 Y C 0.491 176.300 175.900 -0.150 0.000 0.943 248 Y CA -0.730 57.269 58.100 -0.169 0.000 1.173 248 Y CB -0.655 37.700 38.460 -0.175 0.000 1.426 248 Y HN 0.525 nan 8.280 nan 0.000 0.574 249 Y N 1.568 121.821 120.300 -0.078 0.000 2.347 249 Y HA 0.372 4.923 4.550 0.002 0.000 0.294 249 Y C 2.423 178.332 175.900 0.015 0.000 1.117 249 Y CA 1.175 59.287 58.100 0.020 0.000 1.184 249 Y CB -0.570 37.861 38.460 -0.047 0.000 1.047 249 Y HN 0.285 nan 8.280 nan 0.000 0.546 250 G N 0.183 109.047 108.800 0.106 0.000 2.464 250 G HA2 -0.245 3.716 3.960 0.002 0.000 0.214 250 G HA3 -0.245 3.716 3.960 0.002 0.000 0.214 250 G C 1.693 176.629 174.900 0.060 0.000 1.218 250 G CA 0.973 46.108 45.100 0.059 0.000 0.794 250 G HN 0.298 nan 8.290 nan 0.000 0.542 251 I N 2.047 122.641 120.570 0.041 0.000 2.300 251 I HA -0.198 3.973 4.170 0.002 0.000 0.252 251 I C 2.802 178.944 176.117 0.041 0.000 1.119 251 I CA 1.374 62.684 61.300 0.016 0.000 1.384 251 I CB -0.334 37.671 38.000 0.009 0.000 1.062 251 I HN 0.188 nan 8.210 nan 0.000 0.426 252 A N -0.467 122.426 122.820 0.121 0.000 2.014 252 A HA -0.076 4.245 4.320 0.002 0.000 0.218 252 A C 2.163 179.862 177.584 0.191 0.000 1.163 252 A CA 1.434 53.588 52.037 0.194 0.000 0.652 252 A CB -0.419 18.765 19.000 0.306 0.000 0.808 252 A HN 0.442 nan 8.150 nan 0.000 0.449 253 M N -0.900 118.785 119.600 0.142 0.000 2.435 253 M HA 0.041 4.522 4.480 0.002 0.000 0.265 253 M C 2.214 178.563 176.300 0.082 0.000 1.104 253 M CA 1.223 56.591 55.300 0.113 0.000 1.140 253 M CB -1.283 31.367 32.600 0.084 0.000 1.372 253 M HN 0.437 nan 8.290 nan 0.000 0.456 254 G N 1.053 109.886 108.800 0.056 0.000 2.434 254 G HA2 -0.122 3.839 3.960 0.002 0.000 0.214 254 G HA3 -0.122 3.839 3.960 0.002 0.000 0.214 254 G C 1.467 176.367 174.900 0.000 0.000 1.202 254 G CA 0.317 45.428 45.100 0.020 0.000 0.788 254 G HN 0.205 nan 8.290 nan 0.000 0.539 255 L N 1.682 122.882 121.223 -0.038 0.000 1.989 255 L HA -0.019 4.322 4.340 0.002 0.000 0.211 255 L C 3.361 180.255 176.870 0.040 0.000 1.071 255 L CA 1.773 56.526 54.840 -0.144 0.000 0.749 255 L CB -1.344 40.442 42.059 -0.455 0.000 0.890 255 L HN 0.312 nan 8.230 nan 0.000 0.431 256 A N -0.747 122.195 122.820 0.203 0.000 1.948 256 A HA -0.300 4.021 4.320 0.002 0.000 0.220 256 A C 2.460 180.113 177.584 0.115 0.000 1.177 256 A CA 2.120 54.296 52.037 0.233 0.000 0.636 256 A CB -0.511 18.593 19.000 0.174 0.000 0.815 256 A HN 0.372 nan 8.150 nan 0.000 0.449 257 R N -0.024 120.524 120.500 0.079 0.000 2.062 257 R HA -0.073 4.268 4.340 0.002 0.000 0.231 257 R C 1.874 178.196 176.300 0.038 0.000 1.136 257 R CA 2.152 58.286 56.100 0.057 0.000 0.948 257 R CB -1.221 29.111 30.300 0.055 0.000 0.845 257 R HN 0.263 nan 8.270 nan 0.000 0.430 258 V N 0.523 120.452 119.914 0.025 0.000 2.214 258 V HA -0.337 3.784 4.120 0.002 0.000 0.247 258 V C 2.144 178.244 176.094 0.011 0.000 1.051 258 V CA 2.636 64.944 62.300 0.013 0.000 1.003 258 V CB -1.307 30.515 31.823 -0.003 0.000 0.635 258 V HN 0.486 nan 8.190 nan 0.000 0.447 259 T N 0.915 115.487 114.554 0.031 0.000 2.701 259 T HA -0.334 4.017 4.350 0.002 0.000 0.265 259 T C 1.801 176.460 174.700 -0.068 0.000 1.032 259 T CA 2.579 64.699 62.100 0.033 0.000 1.158 259 T CB -0.441 68.513 68.868 0.143 0.000 0.854 259 T HN 0.683 nan 8.240 nan 0.000 0.463 260 R N 1.289 121.745 120.500 -0.074 0.000 2.193 260 R HA 0.386 4.727 4.340 0.002 0.000 0.213 260 R C 2.708 178.909 176.300 -0.164 0.000 1.055 260 R CA 0.862 56.825 56.100 -0.229 0.000 0.995 260 R CB -0.412 29.837 30.300 -0.084 0.000 0.893 260 R HN 0.359 nan 8.270 nan 0.000 0.459 261 A N 2.169 124.965 122.820 -0.040 0.000 1.877 261 A HA -0.104 4.218 4.320 0.002 0.000 0.216 261 A C 2.180 179.761 177.584 -0.005 0.000 1.186 261 A CA 1.176 53.219 52.037 0.010 0.000 0.620 261 A CB -0.427 18.588 19.000 0.025 0.000 0.822 261 A HN 0.208 nan 8.150 nan 0.000 0.443 262 I N -0.376 120.177 120.570 -0.028 0.000 2.110 262 I HA -0.232 3.939 4.170 0.002 0.000 0.236 262 I C 2.350 178.441 176.117 -0.042 0.000 1.068 262 I CA 1.156 62.445 61.300 -0.018 0.000 1.333 262 I CB -0.376 37.622 38.000 -0.003 0.000 1.054 262 I HN 0.254 nan 8.210 nan 0.000 0.402 263 L N -0.151 120.995 121.223 -0.127 0.000 2.187 263 L HA -0.247 4.094 4.340 0.002 0.000 0.213 263 L C 1.768 178.581 176.870 -0.094 0.000 1.100 263 L CA 1.606 56.345 54.840 -0.167 0.000 0.765 263 L CB -0.773 41.127 42.059 -0.265 0.000 0.904 263 L HN 0.449 nan 8.230 nan 0.000 0.437 264 H N -1.650 117.434 119.070 0.024 0.000 2.549 264 H HA 0.088 4.645 4.556 0.002 0.000 0.279 264 H C 0.480 175.820 175.328 0.020 0.000 1.018 264 H CA -0.315 55.745 56.048 0.020 0.000 1.175 264 H CB 0.187 29.961 29.762 0.021 0.000 1.485 264 H HN 0.256 nan 8.280 nan 0.000 0.543 265 N N 1.927 120.685 118.700 0.097 0.000 2.686 265 N HA -0.251 4.490 4.740 0.002 0.000 0.261 265 N C 0.699 176.257 175.510 0.079 0.000 1.001 265 N CA 0.205 53.296 53.050 0.069 0.000 0.764 265 N CB -0.414 38.108 38.487 0.059 0.000 0.898 265 N HN 0.646 nan 8.380 nan 0.000 0.544 266 E N 0.589 120.841 120.200 0.087 0.000 2.299 266 E HA -0.058 4.293 4.350 0.002 0.000 0.193 266 E C -0.060 176.574 176.600 0.057 0.000 0.998 266 E CA 0.569 57.019 56.400 0.083 0.000 0.851 266 E CB -0.007 29.752 29.700 0.098 0.000 0.795 266 E HN 0.647 nan 8.360 nan 0.000 0.492 267 N N -0.096 118.632 118.700 0.047 0.000 2.727 267 N HA -0.212 4.529 4.740 0.002 0.000 0.251 267 N C -1.094 174.441 175.510 0.042 0.000 1.040 267 N CA 0.055 53.128 53.050 0.039 0.000 0.712 267 N CB -0.692 37.815 38.487 0.033 0.000 0.912 267 N HN 0.212 nan 8.380 nan 0.000 0.545 268 A N 0.381 123.229 122.820 0.046 0.000 2.279 268 A HA 0.776 5.097 4.320 0.002 0.000 0.303 268 A C 0.258 177.872 177.584 0.049 0.000 1.108 268 A CA -0.419 51.648 52.037 0.051 0.000 0.830 268 A CB 0.745 19.777 19.000 0.054 0.000 1.106 268 A HN 0.332 nan 8.150 nan 0.000 0.493 269 I N 1.649 122.255 120.570 0.060 0.000 2.382 269 I HA 0.387 4.558 4.170 0.002 0.000 0.285 269 I C -0.883 175.262 176.117 0.047 0.000 1.007 269 I CA 0.063 61.400 61.300 0.063 0.000 1.142 269 I CB 0.905 38.968 38.000 0.105 0.000 1.289 269 I HN 0.426 nan 8.210 nan 0.000 0.453 270 L N 4.548 125.766 121.223 -0.009 0.000 2.333 270 L HA 0.556 4.897 4.340 0.002 0.000 0.263 270 L C 0.265 177.040 176.870 -0.160 0.000 1.014 270 L CA -0.803 54.004 54.840 -0.054 0.000 0.820 270 L CB 2.508 44.560 42.059 -0.013 0.000 1.352 270 L HN 0.545 nan 8.230 nan 0.000 0.421 271 T N -0.012 114.400 114.554 -0.235 0.000 2.875 271 T HA 0.523 4.875 4.350 0.002 0.000 0.307 271 T C -0.205 174.415 174.700 -0.133 0.000 1.013 271 T CA -0.623 61.310 62.100 -0.278 0.000 0.970 271 T CB 0.119 68.744 68.868 -0.406 0.000 0.986 271 T HN 0.416 nan 8.240 nan 0.000 0.536 272 V N 0.507 120.369 119.914 -0.087 0.000 3.177 272 V HA 0.788 4.909 4.120 0.002 0.000 0.319 272 V C 0.270 176.359 176.094 -0.007 0.000 1.125 272 V CA -1.171 61.107 62.300 -0.036 0.000 1.029 272 V CB 1.621 33.442 31.823 -0.003 0.000 1.119 272 V HN 0.685 nan 8.190 nan 0.000 0.452 273 S N 1.053 116.774 115.700 0.035 0.000 2.439 273 S HA 0.769 5.241 4.470 0.002 0.000 0.282 273 S C -0.111 174.611 174.600 0.202 0.000 1.170 273 S CA 0.278 58.540 58.200 0.103 0.000 1.054 273 S CB -0.398 62.858 63.200 0.094 0.000 0.956 273 S HN 1.606 nan 8.310 nan 0.000 0.490 274 A N 4.260 127.158 122.820 0.131 0.000 2.527 274 A HA 0.656 4.977 4.320 0.002 0.000 0.293 274 A C -1.514 175.856 177.584 -0.357 0.000 1.117 274 A CA -0.682 51.357 52.037 0.004 0.000 0.723 274 A CB 0.722 19.722 19.000 -0.000 0.000 1.313 274 A HN 0.802 nan 8.150 nan 0.000 0.411 275 Y N 0.776 120.515 120.300 -0.936 0.000 2.309 275 Y HA 0.545 5.096 4.550 0.002 0.000 0.327 275 Y C -0.414 175.153 175.900 -0.556 0.000 1.172 275 Y CA -0.118 57.286 58.100 -1.159 0.000 1.280 275 Y CB 0.652 38.040 38.460 -1.786 0.000 1.234 275 Y HN 0.515 nan 8.280 nan 0.000 0.512 276 L N 5.920 126.658 121.223 -0.808 0.000 2.287 276 L HA 0.233 4.574 4.340 0.002 0.000 0.287 276 L C -0.759 175.743 176.870 -0.613 0.000 1.022 276 L CA -0.306 54.252 54.840 -0.469 0.000 0.814 276 L CB 1.269 43.191 42.059 -0.229 0.000 1.217 276 L HN 0.701 nan 8.230 nan 0.000 0.420 277 D N 1.930 122.146 120.400 -0.305 0.000 2.957 277 D HA 0.407 5.048 4.640 0.002 0.000 0.352 277 D C 0.731 176.992 176.300 -0.064 0.000 1.352 277 D CA 0.728 54.620 54.000 -0.179 0.000 0.831 277 D CB 0.641 41.414 40.800 -0.044 0.000 1.147 277 D HN 0.755 nan 8.370 nan 0.000 0.467 278 G N -0.079 108.688 108.800 -0.054 0.000 2.481 278 G HA2 -0.274 3.687 3.960 0.002 0.000 0.200 278 G HA3 -0.274 3.687 3.960 0.002 0.000 0.200 278 G C 1.049 175.946 174.900 -0.004 0.000 1.012 278 G CA 0.097 45.188 45.100 -0.015 0.000 0.676 278 G HN 0.244 nan 8.290 nan 0.000 0.488 279 L N 0.362 121.584 121.223 -0.000 0.000 2.010 279 L HA 0.010 4.351 4.340 0.002 0.000 0.219 279 L C 1.838 178.677 176.870 -0.052 0.000 1.077 279 L CA 2.000 56.825 54.840 -0.025 0.000 0.773 279 L CB -0.831 41.249 42.059 0.034 0.000 0.892 279 L HN 0.448 nan 8.230 nan 0.000 0.436 280 Y N -0.575 119.696 120.300 -0.048 0.000 2.833 280 Y HA 0.454 5.004 4.550 0.002 0.000 0.339 280 Y C 1.394 177.317 175.900 0.038 0.000 1.032 280 Y CA -0.303 57.731 58.100 -0.109 0.000 1.450 280 Y CB -0.140 38.056 38.460 -0.441 0.000 1.296 280 Y HN 0.257 nan 8.280 nan 0.000 0.535 281 G N 0.502 109.361 108.800 0.099 0.000 2.283 281 G HA2 -0.256 3.705 3.960 0.002 0.000 0.280 281 G HA3 -0.256 3.705 3.960 0.002 0.000 0.280 281 G C -0.185 174.797 174.900 0.136 0.000 1.029 281 G CA 0.193 45.340 45.100 0.080 0.000 0.840 281 G HN 0.239 nan 8.290 nan 0.000 0.505 282 E N -0.674 119.617 120.200 0.151 0.000 2.314 282 E HA 0.712 5.063 4.350 0.002 0.000 0.272 282 E C 0.428 177.025 176.600 -0.005 0.000 0.884 282 E CA -0.744 55.726 56.400 0.116 0.000 0.753 282 E CB 1.532 31.324 29.700 0.153 0.000 1.213 282 E HN 0.716 nan 8.360 nan 0.000 0.432 283 R N -0.050 120.416 120.500 -0.056 0.000 2.836 283 R HA 0.640 4.981 4.340 0.002 0.000 0.269 283 R C -0.908 175.260 176.300 -0.218 0.000 1.010 283 R CA -1.039 54.959 56.100 -0.170 0.000 0.930 283 R CB 0.785 31.027 30.300 -0.097 0.000 1.218 283 R HN 0.304 nan 8.270 nan 0.000 0.473 284 D N -0.318 119.821 120.400 -0.434 0.000 2.735 284 D HA -0.155 4.486 4.640 0.002 0.000 0.235 284 D C -1.484 174.779 176.300 -0.061 0.000 1.175 284 D CA 1.033 54.877 54.000 -0.260 0.000 0.683 284 D CB -0.189 40.691 40.800 0.135 0.000 1.008 284 D HN 0.405 nan 8.370 nan 0.000 0.416 285 V N 1.041 120.757 119.914 -0.330 0.000 3.120 285 V HA 0.606 4.727 4.120 0.002 0.000 0.303 285 V C -1.587 174.472 176.094 -0.059 0.000 1.238 285 V CA -0.888 61.404 62.300 -0.014 0.000 1.008 285 V CB 1.884 33.658 31.823 -0.081 0.000 1.064 285 V HN 0.090 nan 8.190 nan 0.000 0.434 286 Y N 5.326 125.687 120.300 0.102 0.000 2.352 286 Y HA 0.812 5.363 4.550 0.002 0.000 0.339 286 Y C 0.120 176.011 175.900 -0.015 0.000 0.992 286 Y CA -0.155 57.980 58.100 0.059 0.000 1.100 286 Y CB 1.760 40.318 38.460 0.163 0.000 1.192 286 Y HN 0.673 nan 8.280 nan 0.000 0.458 287 I N 0.899 121.518 120.570 0.082 0.000 3.099 287 I HA 0.454 4.625 4.170 0.002 0.000 0.308 287 I C -0.415 175.703 176.117 0.002 0.000 1.405 287 I CA -1.017 60.288 61.300 0.007 0.000 0.953 287 I CB 2.025 39.964 38.000 -0.103 0.000 1.324 287 I HN 0.679 nan 8.210 nan 0.000 0.495 288 G N 3.211 112.001 108.800 -0.018 0.000 2.346 288 G HA2 0.472 4.433 3.960 0.002 0.000 0.275 288 G HA3 0.472 4.433 3.960 0.002 0.000 0.275 288 G C -1.035 173.829 174.900 -0.059 0.000 1.190 288 G CA 0.041 45.122 45.100 -0.032 0.000 1.015 288 G HN 0.370 nan 8.290 nan 0.000 0.441 289 V N 5.452 125.308 119.914 -0.097 0.000 3.048 289 V HA 0.490 4.611 4.120 0.002 0.000 0.303 289 V C -2.229 173.783 176.094 -0.136 0.000 1.214 289 V CA -1.512 60.695 62.300 -0.156 0.000 0.984 289 V CB 3.351 35.080 31.823 -0.156 0.000 1.054 289 V HN 0.654 nan 8.190 nan 0.000 0.430 290 P HA 0.436 nan 4.420 nan 0.000 0.269 290 P C -1.055 176.232 177.300 -0.023 0.000 1.215 290 P CA 0.093 63.088 63.100 -0.174 0.000 0.780 290 P CB 1.160 32.805 31.700 -0.091 0.000 0.898 291 A N 1.828 124.640 122.820 -0.012 0.000 2.582 291 A HA 0.455 4.776 4.320 0.002 0.000 0.297 291 A C -0.924 176.677 177.584 0.027 0.000 1.059 291 A CA -0.667 51.384 52.037 0.023 0.000 0.705 291 A CB 0.913 19.925 19.000 0.021 0.000 1.279 291 A HN 0.231 nan 8.150 nan 0.000 0.404 292 V N 2.795 122.731 119.914 0.035 0.000 2.555 292 V HA 0.426 4.547 4.120 0.002 0.000 0.286 292 V C 0.007 176.121 176.094 0.033 0.000 1.044 292 V CA -0.174 62.147 62.300 0.035 0.000 1.026 292 V CB 0.535 32.378 31.823 0.034 0.000 0.981 292 V HN 0.585 nan 8.190 nan 0.000 0.480 293 I N 4.866 125.456 120.570 0.033 0.000 2.509 293 I HA 0.588 4.759 4.170 0.002 0.000 0.293 293 I C -0.138 175.999 176.117 0.033 0.000 1.020 293 I CA -0.379 60.941 61.300 0.033 0.000 1.088 293 I CB 1.717 39.736 38.000 0.031 0.000 1.267 293 I HN 0.991 nan 8.210 nan 0.000 0.430 294 N N 3.839 122.558 118.700 0.031 0.000 3.243 294 N HA 0.392 5.133 4.740 0.002 0.000 0.280 294 N C 0.353 175.878 175.510 0.026 0.000 1.545 294 N CA -0.864 52.205 53.050 0.031 0.000 0.854 294 N CB 1.554 40.059 38.487 0.030 0.000 1.612 294 N HN 0.234 nan 8.380 nan 0.000 0.577 295 R N 0.048 120.564 120.500 0.026 0.000 2.228 295 R HA -0.157 4.184 4.340 0.002 0.000 0.259 295 R C 0.264 176.573 176.300 0.015 0.000 1.183 295 R CA 1.806 57.918 56.100 0.020 0.000 1.002 295 R CB -0.868 29.445 30.300 0.021 0.000 0.879 295 R HN 0.618 nan 8.270 nan 0.000 0.467 296 N N -0.839 117.870 118.700 0.016 0.000 2.235 296 N HA 0.136 4.877 4.740 0.002 0.000 0.209 296 N C 0.584 176.107 175.510 0.023 0.000 1.122 296 N CA 0.258 53.315 53.050 0.012 0.000 0.845 296 N CB 1.241 39.731 38.487 0.005 0.000 1.004 296 N HN 0.307 nan 8.380 nan 0.000 0.499 297 G N 1.379 110.199 108.800 0.033 0.000 2.520 297 G HA2 -0.264 3.697 3.960 0.002 0.000 0.248 297 G HA3 -0.264 3.697 3.960 0.002 0.000 0.248 297 G C -0.411 174.514 174.900 0.042 0.000 1.161 297 G CA -0.663 44.467 45.100 0.049 0.000 0.946 297 G HN 0.088 nan 8.290 nan 0.000 0.565 298 I N 2.408 123.007 120.570 0.049 0.000 2.452 298 I HA 0.200 4.371 4.170 0.002 0.000 0.287 298 I C 1.755 177.887 176.117 0.025 0.000 1.079 298 I CA -0.050 61.276 61.300 0.042 0.000 1.387 298 I CB 1.221 39.255 38.000 0.056 0.000 1.404 298 I HN 0.692 nan 8.210 nan 0.000 0.522 299 R N 4.844 125.359 120.500 0.026 0.000 2.057 299 R HA 0.038 4.379 4.340 0.002 0.000 0.224 299 R C -0.251 176.062 176.300 0.022 0.000 1.136 299 R CA 1.031 57.143 56.100 0.020 0.000 0.968 299 R CB 0.548 30.860 30.300 0.021 0.000 0.863 299 R HN 0.773 nan 8.270 nan 0.000 0.433 300 E N -1.367 118.851 120.200 0.030 0.000 2.401 300 E HA 0.235 4.586 4.350 0.002 0.000 0.280 300 E C -1.643 174.984 176.600 0.044 0.000 1.039 300 E CA -0.730 55.691 56.400 0.035 0.000 0.814 300 E CB 2.231 31.948 29.700 0.028 0.000 1.275 300 E HN -0.177 nan 8.360 nan 0.000 0.448 301 V N 1.823 121.768 119.914 0.052 0.000 2.686 301 V HA 0.317 4.438 4.120 0.002 0.000 0.295 301 V C -0.036 176.108 176.094 0.084 0.000 1.057 301 V CA -0.340 62.005 62.300 0.075 0.000 1.012 301 V CB 0.793 32.673 31.823 0.096 0.000 1.006 301 V HN 0.533 nan 8.190 nan 0.000 0.477 302 I N 3.505 124.147 120.570 0.119 0.000 2.330 302 I HA 0.311 4.482 4.170 0.002 0.000 0.289 302 I C 0.339 176.544 176.117 0.147 0.000 1.001 302 I CA -0.120 61.243 61.300 0.105 0.000 1.193 302 I CB 1.188 39.254 38.000 0.110 0.000 1.345 302 I HN 0.665 nan 8.210 nan 0.000 0.461 303 E N 8.294 128.460 120.200 -0.056 0.000 2.014 303 E HA 0.281 4.632 4.350 0.002 0.000 0.275 303 E C -0.361 176.097 176.600 -0.236 0.000 0.997 303 E CA -0.564 55.579 56.400 -0.429 0.000 0.804 303 E CB 0.701 30.041 29.700 -0.600 0.000 1.090 303 E HN 0.554 nan 8.360 nan 0.000 0.401 304 I N 0.217 120.739 120.570 -0.080 0.000 3.156 304 I HA 0.373 4.544 4.170 0.002 0.000 0.306 304 I C 0.248 176.327 176.117 -0.063 0.000 1.048 304 I CA -0.739 60.570 61.300 0.015 0.000 1.207 304 I CB 0.781 38.877 38.000 0.161 0.000 1.456 304 I HN 0.304 nan 8.210 nan 0.000 0.616 305 E N 2.366 122.556 120.200 -0.016 0.000 2.174 305 E HA 0.490 4.841 4.350 0.002 0.000 0.282 305 E C -1.447 175.159 176.600 0.010 0.000 0.992 305 E CA -0.654 55.731 56.400 -0.026 0.000 0.803 305 E CB 1.216 30.909 29.700 -0.013 0.000 1.090 305 E HN 0.508 nan 8.360 nan 0.000 0.396 306 L N 4.080 125.303 121.223 0.001 0.000 2.329 306 L HA 0.337 4.679 4.340 0.002 0.000 0.279 306 L C 0.230 177.116 176.870 0.026 0.000 1.014 306 L CA -1.264 53.591 54.840 0.025 0.000 0.814 306 L CB 1.375 43.452 42.059 0.030 0.000 1.257 306 L HN 0.607 nan 8.230 nan 0.000 0.424 307 N N 0.500 119.224 118.700 0.040 0.000 2.326 307 N HA -0.025 4.716 4.740 0.002 0.000 0.239 307 N C 0.355 175.890 175.510 0.040 0.000 1.301 307 N CA -0.284 52.788 53.050 0.038 0.000 0.909 307 N CB 0.459 38.973 38.487 0.045 0.000 1.156 307 N HN 0.470 nan 8.380 nan 0.000 0.462 308 D N -0.386 120.034 120.400 0.034 0.000 2.116 308 D HA -0.222 4.419 4.640 0.002 0.000 0.193 308 D C 0.943 177.275 176.300 0.054 0.000 0.998 308 D CA 1.664 55.686 54.000 0.037 0.000 0.836 308 D CB -0.454 40.362 40.800 0.027 0.000 0.951 308 D HN 0.751 nan 8.370 nan 0.000 0.449 309 D N 0.753 121.183 120.400 0.050 0.000 2.108 309 D HA -0.177 4.464 4.640 0.002 0.000 0.190 309 D C 1.921 178.266 176.300 0.075 0.000 0.995 309 D CA 1.532 55.565 54.000 0.056 0.000 0.834 309 D CB -0.025 40.805 40.800 0.050 0.000 0.967 309 D HN 0.263 nan 8.370 nan 0.000 0.446 310 E N 0.180 120.425 120.200 0.075 0.000 2.070 310 E HA -0.243 4.108 4.350 0.002 0.000 0.197 310 E C 2.216 178.905 176.600 0.149 0.000 1.004 310 E CA 1.092 57.546 56.400 0.089 0.000 0.805 310 E CB -0.105 29.635 29.700 0.067 0.000 0.744 310 E HN 0.311 nan 8.360 nan 0.000 0.451 311 K N 0.704 121.181 120.400 0.129 0.000 2.020 311 K HA -0.189 4.132 4.320 0.002 0.000 0.212 311 K C 2.101 178.857 176.600 0.259 0.000 1.050 311 K CA 1.345 57.736 56.287 0.173 0.000 0.929 311 K CB -0.297 32.266 32.500 0.104 0.000 0.714 311 K HN 0.167 nan 8.250 nan 0.000 0.443 312 N N 0.719 119.530 118.700 0.185 0.000 2.061 312 N HA -0.198 4.544 4.740 0.002 0.000 0.193 312 N C 1.814 177.461 175.510 0.228 0.000 1.030 312 N CA 1.444 54.608 53.050 0.189 0.000 0.856 312 N CB 0.025 38.577 38.487 0.108 0.000 1.023 312 N HN 0.293 nan 8.380 nan 0.000 0.424 313 R N -0.413 120.203 120.500 0.193 0.000 2.093 313 R HA -0.041 4.300 4.340 0.002 0.000 0.224 313 R C 2.121 178.526 176.300 0.174 0.000 1.101 313 R CA 0.665 56.877 56.100 0.187 0.000 0.979 313 R CB -0.740 29.631 30.300 0.118 0.000 0.877 313 R HN 0.191 nan 8.270 nan 0.000 0.441 314 F N 2.216 122.210 119.950 0.074 0.000 2.051 314 F HA -0.261 4.267 4.527 0.002 0.000 0.296 314 F C 2.572 178.410 175.800 0.063 0.000 1.122 314 F CA 2.078 60.096 58.000 0.031 0.000 1.201 314 F CB -0.672 38.339 39.000 0.018 0.000 0.978 314 F HN 0.040 nan 8.300 nan 0.000 0.472 315 H N -0.891 118.333 119.070 0.257 0.000 2.321 315 H HA -0.294 4.263 4.556 0.002 0.000 0.295 315 H C 2.330 177.640 175.328 -0.030 0.000 1.102 315 H CA 2.589 58.700 56.048 0.103 0.000 1.266 315 H CB -0.976 28.878 29.762 0.152 0.000 1.363 315 H HN 0.557 nan 8.280 nan 0.000 0.492 316 H N -0.564 118.418 119.070 -0.148 0.000 2.319 316 H HA -0.129 4.428 4.556 0.002 0.000 0.297 316 H C 2.584 177.760 175.328 -0.253 0.000 1.097 316 H CA 2.147 58.070 56.048 -0.208 0.000 1.285 316 H CB -0.714 29.009 29.762 -0.065 0.000 1.368 316 H HN 0.324 nan 8.280 nan 0.000 0.495 317 S N -0.653 114.778 115.700 -0.448 0.000 2.359 317 S HA -0.187 4.284 4.470 0.002 0.000 0.224 317 S C 2.424 176.728 174.600 -0.493 0.000 1.035 317 S CA 1.372 59.281 58.200 -0.486 0.000 1.018 317 S CB -0.893 62.075 63.200 -0.386 0.000 0.876 317 S HN 0.698 nan 8.310 nan 0.000 0.448 318 A N 1.438 123.923 122.820 -0.558 0.000 1.908 318 A HA 0.026 4.347 4.320 0.002 0.000 0.218 318 A C 2.433 179.798 177.584 -0.364 0.000 1.181 318 A CA 2.101 53.859 52.037 -0.465 0.000 0.627 318 A CB -1.422 17.302 19.000 -0.459 0.000 0.818 318 A HN 0.740 nan 8.150 nan 0.000 0.445 319 A N -1.215 121.331 122.820 -0.456 0.000 1.948 319 A HA -0.139 4.182 4.320 0.002 0.000 0.220 319 A C 2.295 179.702 177.584 -0.295 0.000 1.177 319 A CA 2.505 54.304 52.037 -0.396 0.000 0.636 319 A CB -1.137 17.585 19.000 -0.462 0.000 0.815 319 A HN 0.474 nan 8.150 nan 0.000 0.449 320 T N 0.125 114.467 114.554 -0.354 0.000 2.770 320 T HA 0.038 4.389 4.350 0.002 0.000 0.258 320 T C 1.853 176.427 174.700 -0.210 0.000 1.039 320 T CA 1.139 63.071 62.100 -0.281 0.000 1.143 320 T CB -0.373 68.285 68.868 -0.349 0.000 0.866 320 T HN 0.364 nan 8.240 nan 0.000 0.428 321 L N 0.960 122.052 121.223 -0.218 0.000 1.971 321 L HA -0.195 4.146 4.340 0.002 0.000 0.215 321 L C 2.740 179.519 176.870 -0.152 0.000 1.072 321 L CA 1.603 56.344 54.840 -0.166 0.000 0.758 321 L CB -0.670 41.300 42.059 -0.148 0.000 0.889 321 L HN 0.196 nan 8.230 nan 0.000 0.433 322 K N -0.261 120.048 120.400 -0.151 0.000 2.189 322 K HA -0.210 4.111 4.320 0.002 0.000 0.207 322 K C 2.248 178.786 176.600 -0.104 0.000 1.046 322 K CA 1.887 58.103 56.287 -0.118 0.000 0.928 322 K CB -0.188 32.246 32.500 -0.110 0.000 0.720 322 K HN 0.263 nan 8.250 nan 0.000 0.458 323 S N 0.258 115.891 115.700 -0.112 0.000 2.395 323 S HA -0.062 4.409 4.470 0.002 0.000 0.225 323 S C 2.047 176.592 174.600 -0.092 0.000 1.027 323 S CA 0.775 58.922 58.200 -0.088 0.000 0.965 323 S CB 0.022 63.171 63.200 -0.084 0.000 0.812 323 S HN 0.049 nan 8.310 nan 0.000 0.482 324 V N 2.484 122.328 119.914 -0.116 0.000 2.295 324 V HA -0.168 3.953 4.120 0.002 0.000 0.246 324 V C 2.197 178.196 176.094 -0.158 0.000 1.049 324 V CA 1.549 63.770 62.300 -0.132 0.000 1.024 324 V CB -0.797 30.940 31.823 -0.143 0.000 0.648 324 V HN 0.411 nan 8.190 nan 0.000 0.447 325 L N 0.208 121.333 121.223 -0.163 0.000 2.012 325 L HA -0.188 4.153 4.340 0.002 0.000 0.210 325 L C 2.812 179.653 176.870 -0.048 0.000 1.073 325 L CA 1.649 56.391 54.840 -0.164 0.000 0.748 325 L CB -0.954 40.953 42.059 -0.254 0.000 0.891 325 L HN 0.369 nan 8.230 nan 0.000 0.431 326 A N 1.146 123.941 122.820 -0.042 0.000 1.958 326 A HA -0.263 4.058 4.320 0.002 0.000 0.221 326 A C 2.309 179.900 177.584 0.010 0.000 1.178 326 A CA 2.405 54.444 52.037 0.004 0.000 0.642 326 A CB -0.544 18.451 19.000 -0.009 0.000 0.816 326 A HN 0.610 nan 8.150 nan 0.000 0.453 327 R N -1.301 119.177 120.500 -0.037 0.000 2.206 327 R HA 0.450 4.792 4.340 0.002 0.000 0.198 327 R C 1.708 177.955 176.300 -0.087 0.000 0.986 327 R CA 0.802 56.876 56.100 -0.043 0.000 1.029 327 R CB -0.426 29.842 30.300 -0.052 0.000 0.966 327 R HN 0.252 nan 8.270 nan 0.000 0.487 328 A N 1.202 123.911 122.820 -0.185 0.000 2.236 328 A HA 0.110 4.431 4.320 0.002 0.000 0.214 328 A C -0.501 176.735 177.584 -0.581 0.000 1.287 328 A CA 0.077 51.881 52.037 -0.388 0.000 0.909 328 A CB -0.708 17.957 19.000 -0.558 0.000 0.839 328 A HN 0.242 nan 8.150 nan 0.000 0.486 329 F N 0.927 120.875 119.950 -0.002 0.000 2.334 329 F HA 0.386 4.914 4.527 0.002 0.000 0.367 329 F C 1.248 177.100 175.800 0.086 0.000 1.115 329 F CA 0.459 58.487 58.000 0.047 0.000 1.116 329 F CB 0.409 39.438 39.000 0.049 0.000 1.230 329 F HN 0.335 nan 8.300 nan 0.000 0.484 330 T N 0.000 114.666 114.554 0.186 0.000 3.816 330 T HA 0.000 4.351 4.350 0.002 0.000 0.228 330 T CA 0.000 62.224 62.100 0.207 0.000 1.349 330 T CB 0.000 69.131 68.868 0.439 0.000 0.612 330 T HN 0.000 nan 8.240 nan 0.000 0.658