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 1ef8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSYQYVNVVT INKVAVIEFN YGRKLNALSK VFIDDLMQAL SDLNRPEIRC DATA SEQUENCE IILRAPSGSK VFSAGHDXXX XXXXXXXXLS YDDPLRQITR MIQKFPKPII DATA SEQUENCE SMVEGSVWGG AFEMIMSSDL IIAASTSTFS MTPVNLGVPY NLVGIHNLTR DATA SEQUENCE DAGFHIVKEL IFTASPITAQ RALAVGILNH VVEVEELEDF TLQMAHHISE DATA SEQUENCE KAPLAIAVIK EELRVLGEAH TMNSDEFERI QGMRRAVYDS EDYQEGMNAF DATA SEQUENCE LEKRKPNFVG H 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.102 176.300 -0.329 0.000 1.140 1 M CA 0.000 55.200 55.300 -0.166 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 S N 0.110 115.433 115.700 -0.628 0.000 2.548 2 S HA 0.812 5.285 4.470 0.005 0.000 0.286 2 S C -1.592 172.459 174.600 -0.913 0.000 1.098 2 S CA -0.353 57.504 58.200 -0.571 0.000 0.930 2 S CB 1.571 64.639 63.200 -0.221 0.000 1.070 2 S HN 0.230 nan 8.310 nan 0.000 0.480 3 Y N 1.091 121.388 120.300 -0.004 0.000 2.553 3 Y HA 0.476 5.029 4.550 0.005 0.000 0.347 3 Y C 1.315 177.181 175.900 -0.055 0.000 1.019 3 Y CA -0.974 57.120 58.100 -0.010 0.000 1.032 3 Y CB 1.582 40.054 38.460 0.021 0.000 1.284 3 Y HN 0.761 nan 8.280 nan 0.000 0.466 4 Q N 0.423 120.231 119.800 0.012 0.000 2.046 4 Q HA -0.137 4.206 4.340 0.005 0.000 0.200 4 Q C 0.429 176.186 176.000 -0.406 0.000 0.975 4 Q CA 2.005 57.633 55.803 -0.292 0.000 0.836 4 Q CB -0.046 28.356 28.738 -0.560 0.000 0.896 4 Q HN 0.858 nan 8.270 nan 0.000 0.428 5 Y N -0.650 119.757 120.300 0.179 0.000 2.482 5 Y HA 0.188 4.741 4.550 0.005 0.000 0.270 5 Y C 0.337 176.427 175.900 0.316 0.000 1.152 5 Y CA -0.162 58.080 58.100 0.237 0.000 1.292 5 Y CB 0.796 39.379 38.460 0.205 0.000 1.070 5 Y HN 0.034 nan 8.280 nan 0.000 0.528 6 V N -2.574 117.525 119.914 0.309 0.000 3.114 6 V HA 0.589 4.712 4.120 0.005 0.000 0.308 6 V C -1.236 174.978 176.094 0.200 0.000 1.168 6 V CA -1.329 61.116 62.300 0.242 0.000 1.015 6 V CB 2.222 34.090 31.823 0.074 0.000 1.050 6 V HN 0.085 nan 8.190 nan 0.000 0.433 7 N N 0.831 119.623 118.700 0.153 0.000 2.354 7 N HA 0.765 5.508 4.740 0.005 0.000 0.287 7 N C -1.323 174.240 175.510 0.087 0.000 1.016 7 N CA -0.596 52.535 53.050 0.135 0.000 0.871 7 N CB 2.405 40.955 38.487 0.105 0.000 1.299 7 N HN 0.687 nan 8.380 nan 0.000 0.482 8 V N 2.090 122.072 119.914 0.113 0.000 2.555 8 V HA 0.613 4.736 4.120 0.005 0.000 0.302 8 V C -0.315 175.822 176.094 0.072 0.000 1.038 8 V CA -0.798 61.547 62.300 0.074 0.000 0.887 8 V CB 1.573 33.454 31.823 0.097 0.000 0.991 8 V HN 0.461 nan 8.190 nan 0.000 0.434 9 V N 1.478 121.420 119.914 0.047 0.000 2.638 9 V HA 0.911 5.034 4.120 0.005 0.000 0.306 9 V C -0.254 175.866 176.094 0.043 0.000 1.052 9 V CA -0.365 61.963 62.300 0.046 0.000 0.885 9 V CB 1.944 33.791 31.823 0.041 0.000 0.999 9 V HN 0.957 nan 8.190 nan 0.000 0.424 10 T N 2.501 117.085 114.554 0.050 0.000 2.797 10 T HA 0.794 5.146 4.350 0.005 0.000 0.279 10 T C -0.430 174.309 174.700 0.065 0.000 0.991 10 T CA -0.491 61.641 62.100 0.053 0.000 0.979 10 T CB 1.340 70.241 68.868 0.055 0.000 0.943 10 T HN 0.755 nan 8.240 nan 0.000 0.444 11 I N 3.876 124.499 120.570 0.088 0.000 2.537 11 I HA 0.321 4.493 4.170 0.005 0.000 0.276 11 I C 0.908 177.131 176.117 0.176 0.000 1.063 11 I CA -0.668 60.713 61.300 0.135 0.000 1.144 11 I CB 0.144 38.263 38.000 0.200 0.000 1.252 11 I HN 1.025 nan 8.210 nan 0.000 0.480 12 N N 4.389 123.151 118.700 0.104 0.000 1.504 12 N HA -0.314 4.429 4.740 0.005 0.000 0.155 12 N C 0.776 176.343 175.510 0.094 0.000 0.736 12 N CA 1.870 54.972 53.050 0.088 0.000 1.095 12 N CB -0.324 38.210 38.487 0.077 0.000 1.315 12 N HN 0.512 nan 8.380 nan 0.000 0.467 13 K N 0.463 120.933 120.400 0.116 0.000 2.444 13 K HA 0.269 4.592 4.320 0.005 0.000 0.193 13 K C -0.414 176.223 176.600 0.062 0.000 1.024 13 K CA 0.157 56.494 56.287 0.083 0.000 1.077 13 K CB 0.527 33.072 32.500 0.074 0.000 0.833 13 K HN 0.175 nan 8.250 nan 0.000 0.517 14 V N 1.280 121.230 119.914 0.059 0.000 2.483 14 V HA 0.516 4.639 4.120 0.005 0.000 0.295 14 V C -0.408 175.686 176.094 0.000 0.000 1.035 14 V CA -1.055 61.226 62.300 -0.030 0.000 0.896 14 V CB 1.445 33.130 31.823 -0.230 0.000 0.986 14 V HN 0.102 nan 8.190 nan 0.000 0.447 15 A N 4.476 127.294 122.820 -0.003 0.000 2.331 15 A HA 0.831 5.154 4.320 0.005 0.000 0.320 15 A C -0.885 176.688 177.584 -0.018 0.000 1.138 15 A CA -0.533 51.508 52.037 0.007 0.000 0.790 15 A CB 1.578 20.593 19.000 0.025 0.000 1.206 15 A HN 0.641 nan 8.150 nan 0.000 0.470 16 V N 4.122 124.027 119.914 -0.015 0.000 2.357 16 V HA 0.324 4.446 4.120 0.005 0.000 0.284 16 V C -0.285 175.788 176.094 -0.036 0.000 1.018 16 V CA -0.112 62.170 62.300 -0.030 0.000 0.841 16 V CB 1.057 32.868 31.823 -0.020 0.000 0.991 16 V HN 0.738 nan 8.190 nan 0.000 0.437 17 I N 4.513 125.044 120.570 -0.065 0.000 2.312 17 I HA 0.406 4.579 4.170 0.005 0.000 0.290 17 I C 0.252 176.305 176.117 -0.106 0.000 1.008 17 I CA -0.066 61.190 61.300 -0.073 0.000 1.226 17 I CB 1.147 39.091 38.000 -0.093 0.000 1.371 17 I HN 0.645 nan 8.210 nan 0.000 0.468 18 E N 6.158 126.323 120.200 -0.058 0.000 2.166 18 E HA 0.414 4.767 4.350 0.005 0.000 0.275 18 E C -1.047 175.604 176.600 0.084 0.000 0.941 18 E CA -0.838 55.498 56.400 -0.106 0.000 0.784 18 E CB 1.198 30.874 29.700 -0.040 0.000 1.115 18 E HN 0.219 nan 8.360 nan 0.000 0.399 19 F N 2.573 122.592 119.950 0.116 0.000 2.506 19 F HA 0.161 4.691 4.527 0.005 0.000 0.351 19 F C 0.992 176.911 175.800 0.198 0.000 1.136 19 F CA -0.632 57.524 58.000 0.259 0.000 1.298 19 F CB 0.224 39.354 39.000 0.216 0.000 1.145 19 F HN 0.398 nan 8.300 nan 0.000 0.593 20 N N 1.609 120.615 118.700 0.510 0.000 2.733 20 N HA 0.109 4.852 4.740 0.005 0.000 0.271 20 N C -1.229 174.529 175.510 0.413 0.000 1.720 20 N CA -0.183 53.070 53.050 0.337 0.000 0.803 20 N CB -0.260 38.378 38.487 0.253 0.000 1.208 20 N HN 0.524 nan 8.380 nan 0.000 0.498 21 Y N -0.219 120.116 120.300 0.057 0.000 2.892 21 Y HA 0.360 4.913 4.550 0.004 0.000 0.242 21 Y C 1.371 177.198 175.900 -0.122 0.000 1.080 21 Y CA -0.430 57.639 58.100 -0.052 0.000 1.147 21 Y CB 0.233 38.421 38.460 -0.452 0.000 1.229 21 Y HN 0.249 nan 8.280 nan 0.000 0.633 22 G N 1.100 109.867 108.800 -0.055 0.000 2.475 22 G HA2 -0.317 3.646 3.960 0.005 0.000 0.220 22 G HA3 -0.317 3.646 3.960 0.005 0.000 0.220 22 G C 1.589 176.377 174.900 -0.186 0.000 1.125 22 G CA 1.169 46.208 45.100 -0.102 0.000 0.755 22 G HN 0.542 nan 8.290 nan 0.000 0.565 23 R N 0.014 120.392 120.500 -0.203 0.000 2.159 23 R HA 0.027 4.370 4.340 0.005 0.000 0.237 23 R C 1.171 177.283 176.300 -0.313 0.000 1.131 23 R CA 1.169 57.147 56.100 -0.204 0.000 0.982 23 R CB -0.138 30.082 30.300 -0.134 0.000 0.868 23 R HN 0.104 nan 8.270 nan 0.000 0.453 24 K N 0.876 120.926 120.400 -0.583 0.000 2.514 24 K HA 0.248 4.571 4.320 0.005 0.000 0.207 24 K C 0.049 176.371 176.600 -0.463 0.000 1.035 24 K CA -0.175 55.736 56.287 -0.625 0.000 1.113 24 K CB 0.458 32.305 32.500 -1.089 0.000 0.846 24 K HN 0.149 nan 8.250 nan 0.000 0.491 25 L N 1.166 122.192 121.223 -0.328 0.000 3.839 25 L HA -0.326 4.017 4.340 0.005 0.000 0.416 25 L C -0.733 176.020 176.870 -0.194 0.000 1.195 25 L CA 0.218 54.947 54.840 -0.186 0.000 0.946 25 L CB -2.116 39.880 42.059 -0.106 0.000 1.891 25 L HN 0.376 nan 8.230 nan 0.000 0.963 26 N N -2.619 115.884 118.700 -0.329 0.000 2.740 26 N HA -0.161 4.582 4.740 0.005 0.000 0.248 26 N C 0.502 175.808 175.510 -0.339 0.000 1.062 26 N CA 1.224 53.999 53.050 -0.458 0.000 0.704 26 N CB -0.813 37.441 38.487 -0.388 0.000 0.968 26 N HN 0.737 nan 8.380 nan 0.000 0.547 27 A N 0.070 122.819 122.820 -0.118 0.000 2.462 27 A HA 0.377 4.700 4.320 0.005 0.000 0.243 27 A C 1.282 178.926 177.584 0.099 0.000 1.076 27 A CA -0.299 51.761 52.037 0.040 0.000 0.773 27 A CB 0.247 19.291 19.000 0.074 0.000 1.010 27 A HN 0.357 nan 8.150 nan 0.000 0.493 28 L N 2.902 124.221 121.223 0.160 0.000 2.858 28 L HA 0.041 4.384 4.340 0.005 0.000 0.243 28 L C 0.607 177.516 176.870 0.065 0.000 1.416 28 L CA -0.246 54.700 54.840 0.177 0.000 1.182 28 L CB -1.506 40.658 42.059 0.174 0.000 1.564 28 L HN 0.581 nan 8.230 nan 0.000 0.436 29 S N -0.083 115.647 115.700 0.050 0.000 2.589 29 S HA 0.027 4.499 4.470 0.005 0.000 0.265 29 S C 1.372 175.909 174.600 -0.104 0.000 1.342 29 S CA -0.588 57.586 58.200 -0.043 0.000 1.005 29 S CB 1.561 64.712 63.200 -0.081 0.000 0.909 29 S HN 0.441 nan 8.310 nan 0.000 0.555 30 K N 0.801 121.135 120.400 -0.111 0.000 2.057 30 K HA -0.136 4.187 4.320 0.005 0.000 0.207 30 K C 1.915 178.422 176.600 -0.154 0.000 1.049 30 K CA 1.765 57.983 56.287 -0.115 0.000 0.931 30 K CB -0.565 31.887 32.500 -0.080 0.000 0.714 30 K HN 0.598 nan 8.250 nan 0.000 0.440 31 V N -0.443 119.342 119.914 -0.215 0.000 2.287 31 V HA -0.232 3.891 4.120 0.005 0.000 0.248 31 V C 2.196 178.068 176.094 -0.370 0.000 1.053 31 V CA 1.768 63.900 62.300 -0.280 0.000 1.027 31 V CB -1.179 30.411 31.823 -0.389 0.000 0.646 31 V HN 0.241 nan 8.190 nan 0.000 0.447 32 F N 1.339 120.820 119.950 -0.783 0.000 2.069 32 F HA -0.101 4.429 4.527 0.004 0.000 0.298 32 F C 2.132 177.736 175.800 -0.326 0.000 1.113 32 F CA 1.693 59.273 58.000 -0.700 0.000 1.214 32 F CB -0.497 37.971 39.000 -0.886 0.000 0.978 32 F HN 0.061 nan 8.300 nan 0.000 0.474 33 I N 0.288 120.621 120.570 -0.395 0.000 2.286 33 I HA -0.308 3.865 4.170 0.005 0.000 0.248 33 I C 1.994 177.939 176.117 -0.287 0.000 1.115 33 I CA 1.505 62.568 61.300 -0.394 0.000 1.392 33 I CB -0.525 37.341 38.000 -0.223 0.000 1.065 33 I HN 0.117 nan 8.210 nan 0.000 0.418 34 D N 0.623 120.906 120.400 -0.195 0.000 2.117 34 D HA -0.184 4.459 4.640 0.005 0.000 0.197 34 D C 1.787 178.026 176.300 -0.101 0.000 0.987 34 D CA 1.227 55.159 54.000 -0.113 0.000 0.829 34 D CB -0.313 40.455 40.800 -0.053 0.000 0.961 34 D HN 0.280 nan 8.370 nan 0.000 0.460 35 D N 0.019 120.357 120.400 -0.103 0.000 2.144 35 D HA -0.055 4.588 4.640 0.005 0.000 0.200 35 D C 2.305 178.440 176.300 -0.274 0.000 0.978 35 D CA 0.200 54.162 54.000 -0.064 0.000 0.833 35 D CB -0.246 40.607 40.800 0.089 0.000 0.961 35 D HN 0.171 nan 8.370 nan 0.000 0.470 36 L N 0.080 121.067 121.223 -0.394 0.000 2.012 36 L HA -0.164 4.178 4.340 0.005 0.000 0.210 36 L C 2.527 179.212 176.870 -0.309 0.000 1.073 36 L CA 1.039 55.631 54.840 -0.413 0.000 0.748 36 L CB -0.175 41.572 42.059 -0.519 0.000 0.891 36 L HN 0.055 nan 8.230 nan 0.000 0.431 37 M N -1.594 117.861 119.600 -0.243 0.000 2.175 37 M HA -0.233 4.250 4.480 0.005 0.000 0.264 37 M C 2.285 178.513 176.300 -0.119 0.000 1.063 37 M CA 1.409 56.610 55.300 -0.166 0.000 1.119 37 M CB -0.340 32.189 32.600 -0.119 0.000 1.377 37 M HN 0.204 nan 8.290 nan 0.000 0.415 38 Q N 0.795 120.536 119.800 -0.099 0.000 2.079 38 Q HA -0.049 4.294 4.340 0.005 0.000 0.200 38 Q C 2.002 177.975 176.000 -0.045 0.000 0.974 38 Q CA 2.268 58.073 55.803 0.002 0.000 0.840 38 Q CB -0.382 28.439 28.738 0.137 0.000 0.898 38 Q HN 0.464 nan 8.270 nan 0.000 0.430 39 A N 0.155 122.762 122.820 -0.356 0.000 1.902 39 A HA -0.149 4.173 4.320 0.005 0.000 0.217 39 A C 2.156 179.619 177.584 -0.202 0.000 1.181 39 A CA 1.375 53.108 52.037 -0.506 0.000 0.623 39 A CB -0.797 17.707 19.000 -0.826 0.000 0.818 39 A HN 0.460 nan 8.150 nan 0.000 0.443 40 L N -0.825 120.263 121.223 -0.225 0.000 2.017 40 L HA -0.163 4.180 4.340 0.005 0.000 0.208 40 L C 2.984 179.864 176.870 0.017 0.000 1.073 40 L CA 1.646 56.323 54.840 -0.271 0.000 0.745 40 L CB -0.366 41.426 42.059 -0.446 0.000 0.894 40 L HN 0.533 nan 8.230 nan 0.000 0.432 41 S N -0.364 115.376 115.700 0.066 0.000 2.368 41 S HA -0.211 4.262 4.470 0.005 0.000 0.225 41 S C 1.542 176.239 174.600 0.161 0.000 1.030 41 S CA 1.676 59.977 58.200 0.168 0.000 0.999 41 S CB -0.225 63.036 63.200 0.103 0.000 0.844 41 S HN 0.413 nan 8.310 nan 0.000 0.459 42 D N 0.949 121.428 120.400 0.131 0.000 2.264 42 D HA 0.019 4.662 4.640 0.005 0.000 0.208 42 D C 1.439 177.822 176.300 0.138 0.000 0.966 42 D CA 0.661 54.745 54.000 0.140 0.000 0.864 42 D CB -0.181 40.738 40.800 0.199 0.000 0.933 42 D HN 0.419 nan 8.370 nan 0.000 0.499 43 L N 0.105 121.424 121.223 0.159 0.000 2.592 43 L HA 0.098 4.441 4.340 0.005 0.000 0.227 43 L C 0.854 177.871 176.870 0.246 0.000 1.127 43 L CA -0.079 54.868 54.840 0.177 0.000 0.884 43 L CB -0.190 41.956 42.059 0.145 0.000 1.065 43 L HN -0.140 nan 8.230 nan 0.000 0.457 44 N N 1.584 120.429 118.700 0.242 0.000 3.050 44 N HA 0.125 4.868 4.740 0.005 0.000 0.289 44 N C -0.520 174.997 175.510 0.011 0.000 1.209 44 N CA -0.172 52.927 53.050 0.082 0.000 1.154 44 N CB 0.141 38.641 38.487 0.021 0.000 1.444 44 N HN 0.245 nan 8.380 nan 0.000 0.529 45 R N 1.036 121.550 120.500 0.023 0.000 2.744 45 R HA 0.310 4.653 4.340 0.005 0.000 0.279 45 R C -1.893 174.406 176.300 -0.003 0.000 0.977 45 R CA -1.824 54.282 56.100 0.010 0.000 0.906 45 R CB 1.294 31.613 30.300 0.032 0.000 1.197 45 R HN 0.114 nan 8.270 nan 0.000 0.463 46 P HA -0.265 nan 4.420 nan 0.000 0.217 46 P C 0.733 178.032 177.300 -0.001 0.000 1.148 46 P CA 1.433 64.525 63.100 -0.014 0.000 0.834 46 P CB 0.226 31.918 31.700 -0.013 0.000 0.783 47 E N -0.885 119.321 120.200 0.011 0.000 2.481 47 E HA -0.034 4.319 4.350 0.005 0.000 0.195 47 E C 0.481 177.099 176.600 0.030 0.000 1.047 47 E CA 0.431 56.842 56.400 0.019 0.000 0.867 47 E CB -0.243 29.470 29.700 0.021 0.000 0.858 47 E HN 0.204 nan 8.360 nan 0.000 0.513 48 I N 2.315 122.906 120.570 0.035 0.000 2.336 48 I HA 0.224 4.397 4.170 0.005 0.000 0.292 48 I C 1.019 177.164 176.117 0.046 0.000 0.991 48 I CA -0.483 60.849 61.300 0.053 0.000 1.227 48 I CB 1.591 39.640 38.000 0.082 0.000 1.366 48 I HN -0.051 nan 8.210 nan 0.000 0.466 49 R N 3.037 123.563 120.500 0.043 0.000 2.394 49 R HA 0.253 4.596 4.340 0.005 0.000 0.220 49 R C -0.185 176.141 176.300 0.042 0.000 0.887 49 R CA 0.202 56.320 56.100 0.031 0.000 1.034 49 R CB 0.383 30.693 30.300 0.016 0.000 1.179 49 R HN 0.609 nan 8.270 nan 0.000 0.561 50 C N 1.327 120.655 119.300 0.047 0.000 3.006 50 C HA 0.590 5.053 4.460 0.005 0.000 0.359 50 C C -1.499 173.510 174.990 0.032 0.000 1.103 50 C CA -0.798 58.244 59.018 0.040 0.000 1.286 50 C CB 0.869 28.607 27.740 -0.003 0.000 1.694 50 C HN 0.156 nan 8.230 nan 0.000 0.511 51 I N 5.189 125.783 120.570 0.039 0.000 2.562 51 I HA 0.574 4.747 4.170 0.005 0.000 0.301 51 I C -0.144 175.961 176.117 -0.020 0.000 1.003 51 I CA -0.692 60.607 61.300 -0.001 0.000 1.127 51 I CB 1.651 39.629 38.000 -0.038 0.000 1.304 51 I HN 0.563 nan 8.210 nan 0.000 0.446 52 I N 5.714 126.263 120.570 -0.034 0.000 2.466 52 I HA 0.383 4.556 4.170 0.005 0.000 0.289 52 I C -0.680 175.415 176.117 -0.037 0.000 1.026 52 I CA -0.509 60.776 61.300 -0.025 0.000 1.078 52 I CB 2.151 40.133 38.000 -0.029 0.000 1.249 52 I HN 0.243 nan 8.210 nan 0.000 0.429 53 L N 7.255 128.472 121.223 -0.009 0.000 2.317 53 L HA 0.715 5.058 4.340 0.005 0.000 0.281 53 L C -0.174 176.651 176.870 -0.076 0.000 1.024 53 L CA -0.598 54.221 54.840 -0.035 0.000 0.810 53 L CB 1.401 43.532 42.059 0.120 0.000 1.240 53 L HN 0.666 nan 8.230 nan 0.000 0.427 54 R N 2.166 122.426 120.500 -0.400 0.000 2.733 54 R HA 0.902 5.245 4.340 0.005 0.000 0.272 54 R C -1.636 174.143 176.300 -0.868 0.000 1.029 54 R CA -0.917 54.986 56.100 -0.329 0.000 0.888 54 R CB 1.581 31.817 30.300 -0.107 0.000 1.251 54 R HN 0.523 nan 8.270 nan 0.000 0.464 55 A N 1.298 123.847 122.820 -0.452 0.000 2.294 55 A HA 0.730 5.053 4.320 0.005 0.000 0.330 55 A C -2.408 175.121 177.584 -0.092 0.000 1.133 55 A CA -2.154 49.686 52.037 -0.330 0.000 0.836 55 A CB 0.496 19.410 19.000 -0.143 0.000 1.190 55 A HN 0.556 nan 8.150 nan 0.000 0.492 56 P HA 0.001 nan 4.420 nan 0.000 0.266 56 P C 0.183 177.500 177.300 0.029 0.000 1.193 56 P CA 0.272 63.380 63.100 0.014 0.000 0.770 56 P CB 0.373 32.096 31.700 0.038 0.000 0.836 57 S N 1.947 117.664 115.700 0.028 0.000 2.563 57 S HA 0.270 4.743 4.470 0.005 0.000 0.294 57 S C 1.528 176.152 174.600 0.039 0.000 1.279 57 S CA 1.119 59.340 58.200 0.036 0.000 1.069 57 S CB -1.219 62.000 63.200 0.031 0.000 0.828 57 S HN 0.888 nan 8.310 nan 0.000 0.497 58 G N 3.400 112.227 108.800 0.045 0.000 2.176 58 G HA2 -0.249 3.713 3.960 0.005 0.000 0.253 58 G HA3 -0.249 3.713 3.960 0.005 0.000 0.253 58 G C 0.283 175.213 174.900 0.051 0.000 0.979 58 G CA 0.215 45.341 45.100 0.043 0.000 0.641 58 G HN 0.976 nan 8.290 nan 0.000 0.530 59 S N 0.130 115.869 115.700 0.064 0.000 2.558 59 S HA 0.199 4.672 4.470 0.005 0.000 0.293 59 S C 1.520 176.173 174.600 0.088 0.000 1.292 59 S CA 0.857 59.103 58.200 0.077 0.000 1.063 59 S CB 1.148 64.408 63.200 0.100 0.000 0.831 59 S HN 0.526 nan 8.310 nan 0.000 0.499 60 K N 1.523 121.971 120.400 0.080 0.000 2.166 60 K HA 0.112 4.435 4.320 0.005 0.000 0.201 60 K C -0.098 176.581 176.600 0.132 0.000 1.052 60 K CA 0.600 56.938 56.287 0.086 0.000 0.969 60 K CB 0.323 32.862 32.500 0.066 0.000 0.761 60 K HN 0.364 nan 8.250 nan 0.000 0.459 61 V N 1.831 121.835 119.914 0.150 0.000 2.378 61 V HA 0.097 4.220 4.120 0.005 0.000 0.288 61 V C 0.078 176.324 176.094 0.253 0.000 1.016 61 V CA -0.582 61.854 62.300 0.228 0.000 0.840 61 V CB 1.251 33.187 31.823 0.188 0.000 0.994 61 V HN 0.127 nan 8.190 nan 0.000 0.431 62 F N 3.777 123.831 119.950 0.173 0.000 2.084 62 F HA 0.065 4.595 4.527 0.004 0.000 0.296 62 F C 1.236 177.218 175.800 0.302 0.000 1.111 62 F CA 1.827 59.959 58.000 0.221 0.000 1.224 62 F CB 0.443 39.542 39.000 0.165 0.000 0.991 62 F HN 0.537 nan 8.300 nan 0.000 0.471 63 S N -1.517 114.436 115.700 0.422 0.000 2.563 63 S HA 0.564 5.037 4.470 0.005 0.000 0.279 63 S C 0.105 174.942 174.600 0.396 0.000 1.155 63 S CA -0.365 57.993 58.200 0.262 0.000 0.928 63 S CB 1.086 64.403 63.200 0.195 0.000 1.107 63 S HN 0.464 nan 8.310 nan 0.000 0.462 64 A N 3.114 126.066 122.820 0.219 0.000 2.167 64 A HA 0.570 4.893 4.320 0.005 0.000 0.214 64 A C 1.614 179.339 177.584 0.235 0.000 1.151 64 A CA 1.422 53.554 52.037 0.159 0.000 0.735 64 A CB -1.295 17.691 19.000 -0.022 0.000 0.802 64 A HN 2.333 nan 8.150 nan 0.000 0.467 65 G N -1.020 107.937 108.800 0.262 0.000 2.545 65 G HA2 -0.179 3.784 3.960 0.005 0.000 0.240 65 G HA3 -0.179 3.784 3.960 0.005 0.000 0.240 65 G C -0.332 174.775 174.900 0.345 0.000 1.172 65 G CA -0.015 45.266 45.100 0.303 0.000 0.949 65 G HN 0.636 nan 8.290 nan 0.000 0.574 66 H N 1.765 120.915 119.070 0.134 0.000 2.771 66 H HA 0.548 5.107 4.556 0.004 0.000 0.364 66 H C 0.592 175.985 175.328 0.108 0.000 1.133 66 H CA 0.387 56.498 56.048 0.106 0.000 1.423 66 H CB 0.857 30.672 29.762 0.089 0.000 1.425 66 H HN 0.674 nan 8.280 nan 0.000 0.606 80 S N -1.412 114.303 115.700 0.024 0.000 2.572 80 S HA 0.010 4.482 4.470 0.005 0.000 0.267 80 S C 1.265 175.929 174.600 0.106 0.000 1.361 80 S CA 0.197 58.441 58.200 0.074 0.000 1.009 80 S CB 0.547 63.779 63.200 0.053 0.000 0.888 80 S HN 0.384 nan 8.310 nan 0.000 0.553 81 Y N 0.987 121.299 120.300 0.019 0.000 2.241 81 Y HA -0.169 4.384 4.550 0.004 0.000 0.286 81 Y C 1.575 177.479 175.900 0.006 0.000 1.166 81 Y CA 2.216 60.328 58.100 0.019 0.000 1.203 81 Y CB 0.008 38.481 38.460 0.021 0.000 0.977 81 Y HN 0.692 nan 8.280 nan 0.000 0.529 82 D N 0.016 120.478 120.400 0.102 0.000 2.342 82 D HA -0.004 4.639 4.640 0.005 0.000 0.221 82 D C -0.346 175.937 176.300 -0.030 0.000 1.101 82 D CA 0.223 54.235 54.000 0.020 0.000 0.837 82 D CB -0.164 40.681 40.800 0.076 0.000 0.938 82 D HN 0.384 nan 8.370 nan 0.000 0.508 83 D N 1.150 121.524 120.400 -0.043 0.000 2.399 83 D HA 0.009 4.652 4.640 0.005 0.000 0.241 83 D C -1.273 174.974 176.300 -0.089 0.000 1.133 83 D CA -1.388 52.574 54.000 -0.064 0.000 0.890 83 D CB 1.915 42.675 40.800 -0.067 0.000 1.201 83 D HN -0.084 nan 8.370 nan 0.000 0.432 84 P HA -0.213 nan 4.420 nan 0.000 0.216 84 P C 1.636 178.878 177.300 -0.096 0.000 1.167 84 P CA 0.827 63.864 63.100 -0.104 0.000 0.914 84 P CB 0.108 31.739 31.700 -0.114 0.000 0.793 85 L N -0.686 120.482 121.223 -0.093 0.000 2.042 85 L HA -0.160 4.183 4.340 0.005 0.000 0.210 85 L C 2.391 179.243 176.870 -0.029 0.000 1.076 85 L CA 1.962 56.788 54.840 -0.023 0.000 0.749 85 L CB -0.839 41.253 42.059 0.055 0.000 0.893 85 L HN -0.188 nan 8.230 nan 0.000 0.432 86 R N -0.513 119.946 120.500 -0.068 0.000 2.096 86 R HA -0.143 4.199 4.340 0.005 0.000 0.235 86 R C 2.190 178.394 176.300 -0.159 0.000 1.127 86 R CA 1.735 57.767 56.100 -0.113 0.000 0.968 86 R CB -0.658 29.550 30.300 -0.154 0.000 0.861 86 R HN 0.626 nan 8.270 nan 0.000 0.440 87 Q N 0.257 119.970 119.800 -0.146 0.000 2.046 87 Q HA -0.126 4.217 4.340 0.005 0.000 0.200 87 Q C 2.207 178.147 176.000 -0.100 0.000 0.975 87 Q CA 1.208 56.929 55.803 -0.137 0.000 0.836 87 Q CB -0.217 28.458 28.738 -0.106 0.000 0.896 87 Q HN 0.186 nan 8.270 nan 0.000 0.428 88 I N 0.864 121.382 120.570 -0.087 0.000 2.226 88 I HA -0.267 3.906 4.170 0.005 0.000 0.245 88 I C 2.379 178.465 176.117 -0.052 0.000 1.100 88 I CA 1.733 62.987 61.300 -0.078 0.000 1.374 88 I CB -0.239 37.706 38.000 -0.092 0.000 1.057 88 I HN 0.318 nan 8.210 nan 0.000 0.413 89 T N -1.715 112.818 114.554 -0.035 0.000 2.777 89 T HA -0.177 4.176 4.350 0.005 0.000 0.266 89 T C 2.165 176.848 174.700 -0.028 0.000 1.040 89 T CA 1.051 63.141 62.100 -0.018 0.000 1.141 89 T CB -0.557 68.314 68.868 0.005 0.000 0.868 89 T HN 0.323 nan 8.240 nan 0.000 0.444 90 R N 0.122 120.589 120.500 -0.054 0.000 2.081 90 R HA 0.096 4.439 4.340 0.005 0.000 0.235 90 R C 2.660 178.954 176.300 -0.011 0.000 1.131 90 R CA 1.609 57.681 56.100 -0.048 0.000 0.960 90 R CB -0.453 29.789 30.300 -0.097 0.000 0.856 90 R HN 0.448 nan 8.270 nan 0.000 0.436 91 M N 0.499 120.090 119.600 -0.015 0.000 2.099 91 M HA -0.151 4.332 4.480 0.005 0.000 0.262 91 M C 2.097 178.428 176.300 0.052 0.000 1.067 91 M CA 1.652 56.966 55.300 0.024 0.000 1.124 91 M CB -0.017 32.579 32.600 -0.007 0.000 1.353 91 M HN 0.106 nan 8.290 nan 0.000 0.410 92 I N 0.175 120.742 120.570 -0.004 0.000 2.208 92 I HA -0.349 3.824 4.170 0.005 0.000 0.245 92 I C 2.298 178.450 176.117 0.059 0.000 1.097 92 I CA 1.531 62.827 61.300 -0.006 0.000 1.363 92 I CB -0.328 37.654 38.000 -0.029 0.000 1.051 92 I HN 0.452 nan 8.210 nan 0.000 0.413 93 Q N 0.313 120.135 119.800 0.036 0.000 2.167 93 Q HA -0.174 4.169 4.340 0.005 0.000 0.202 93 Q C 1.823 177.855 176.000 0.053 0.000 0.970 93 Q CA 1.169 56.991 55.803 0.031 0.000 0.855 93 Q CB 0.080 28.817 28.738 -0.000 0.000 0.911 93 Q HN 0.436 nan 8.270 nan 0.000 0.438 94 K N -0.538 119.906 120.400 0.073 0.000 2.393 94 K HA 0.050 4.373 4.320 0.005 0.000 0.193 94 K C -0.190 176.467 176.600 0.095 0.000 1.026 94 K CA -0.324 56.002 56.287 0.065 0.000 1.064 94 K CB 0.286 32.817 32.500 0.051 0.000 0.833 94 K HN -0.006 nan 8.250 nan 0.000 0.521 95 F N 3.671 123.611 119.950 -0.017 0.000 2.571 95 F HA 0.030 4.559 4.527 0.004 0.000 0.384 95 F C -1.561 174.231 175.800 -0.013 0.000 1.058 95 F CA -2.351 55.640 58.000 -0.014 0.000 1.200 95 F CB 0.891 39.881 39.000 -0.015 0.000 1.077 95 F HN -0.019 nan 8.300 nan 0.000 0.558 96 P HA -0.072 nan 4.420 nan 0.000 0.244 96 P C -0.943 176.248 177.300 -0.182 0.000 1.211 96 P CA 0.943 63.887 63.100 -0.261 0.000 0.760 96 P CB -0.055 31.471 31.700 -0.290 0.000 0.961 97 K N 0.081 120.435 120.400 -0.077 0.000 2.385 97 K HA 0.536 4.859 4.320 0.005 0.000 0.248 97 K C -2.886 173.827 176.600 0.188 0.000 0.955 97 K CA -2.776 53.566 56.287 0.091 0.000 0.816 97 K CB 1.340 33.944 32.500 0.174 0.000 1.250 97 K HN -0.238 nan 8.250 nan 0.000 0.434 98 P HA 0.202 nan 4.420 nan 0.000 0.275 98 P C -0.807 176.551 177.300 0.096 0.000 1.227 98 P CA -0.006 63.147 63.100 0.088 0.000 0.781 98 P CB 0.489 32.219 31.700 0.051 0.000 0.906 99 I N 3.622 124.232 120.570 0.067 0.000 2.439 99 I HA 0.372 4.544 4.170 0.005 0.000 0.285 99 I C -0.072 176.059 176.117 0.023 0.000 1.021 99 I CA -0.528 60.789 61.300 0.029 0.000 1.091 99 I CB 1.202 39.200 38.000 -0.002 0.000 1.242 99 I HN 0.092 nan 8.210 nan 0.000 0.439 100 I N 4.825 125.409 120.570 0.022 0.000 2.336 100 I HA 0.272 4.445 4.170 0.005 0.000 0.292 100 I C 0.118 176.259 176.117 0.040 0.000 0.991 100 I CA -0.278 61.040 61.300 0.031 0.000 1.227 100 I CB 1.697 39.718 38.000 0.035 0.000 1.366 100 I HN 0.476 nan 8.210 nan 0.000 0.466 101 S N 7.535 123.260 115.700 0.042 0.000 2.430 101 S HA 0.380 4.853 4.470 0.005 0.000 0.289 101 S C -0.203 174.424 174.600 0.045 0.000 1.143 101 S CA -0.503 57.737 58.200 0.066 0.000 1.067 101 S CB 0.694 63.920 63.200 0.044 0.000 0.964 101 S HN 0.550 nan 8.310 nan 0.000 0.485 102 M N 5.515 125.163 119.600 0.081 0.000 2.055 102 M HA 0.358 4.841 4.480 0.005 0.000 0.346 102 M C -1.479 174.874 176.300 0.088 0.000 1.074 102 M CA -0.506 54.839 55.300 0.076 0.000 1.009 102 M CB 0.159 32.805 32.600 0.077 0.000 1.423 102 M HN 0.304 nan 8.290 nan 0.000 0.410 103 V N 4.662 124.560 119.914 -0.027 0.000 2.407 103 V HA 0.410 4.533 4.120 0.005 0.000 0.278 103 V C -0.297 175.799 176.094 0.004 0.000 1.037 103 V CA -0.442 61.765 62.300 -0.155 0.000 0.900 103 V CB 1.424 33.048 31.823 -0.332 0.000 0.983 103 V HN 0.810 nan 8.190 nan 0.000 0.459 104 E N 3.613 123.896 120.200 0.138 0.000 2.246 104 E HA 0.619 4.972 4.350 0.005 0.000 0.266 104 E C -0.065 176.640 176.600 0.175 0.000 0.880 104 E CA 0.252 56.726 56.400 0.124 0.000 0.762 104 E CB 1.815 31.592 29.700 0.128 0.000 1.180 104 E HN 1.075 nan 8.360 nan 0.000 0.416 105 G N 2.202 111.038 108.800 0.060 0.000 2.566 105 G HA2 -0.154 3.809 3.960 0.005 0.000 0.599 105 G HA3 -0.154 3.809 3.960 0.005 0.000 0.599 105 G C -0.570 174.307 174.900 -0.039 0.000 1.292 105 G CA -0.453 44.693 45.100 0.076 0.000 0.922 105 G HN 0.945 nan 8.290 nan 0.000 0.514 106 S N -1.230 114.497 115.700 0.043 0.000 2.537 106 S HA 0.683 5.156 4.470 0.005 0.000 0.275 106 S C -0.020 174.530 174.600 -0.084 0.000 1.272 106 S CA -0.199 57.937 58.200 -0.107 0.000 1.050 106 S CB 1.887 65.189 63.200 0.170 0.000 0.961 106 S HN 1.617 nan 8.310 nan 0.000 0.496 107 V N 2.991 122.604 119.914 -0.500 0.000 2.417 107 V HA 0.541 4.664 4.120 0.005 0.000 0.291 107 V C -1.047 174.779 176.094 -0.447 0.000 1.024 107 V CA -0.649 61.543 62.300 -0.180 0.000 0.861 107 V CB 0.587 32.386 31.823 -0.041 0.000 0.985 107 V HN 0.994 nan 8.190 nan 0.000 0.436 108 W N 2.313 123.721 121.300 0.180 0.000 2.883 108 W HA 0.695 5.357 4.660 0.004 0.000 0.335 108 W C 0.921 177.517 176.519 0.128 0.000 1.083 108 W CA 0.342 57.758 57.345 0.118 0.000 1.233 108 W CB 1.501 31.014 29.460 0.087 0.000 1.412 108 W HN 1.004 nan 8.180 nan 0.000 0.490 109 G N 1.618 110.591 108.800 0.288 0.000 2.690 109 G HA2 -0.395 3.568 3.960 0.005 0.000 0.334 109 G HA3 -0.395 3.568 3.960 0.005 0.000 0.334 109 G C 1.312 176.321 174.900 0.182 0.000 1.250 109 G CA 1.310 46.499 45.100 0.148 0.000 0.994 109 G HN 1.257 nan 8.290 nan 0.000 0.549 110 G N 0.228 109.062 108.800 0.057 0.000 2.475 110 G HA2 0.146 4.109 3.960 0.005 0.000 0.220 110 G HA3 0.146 4.109 3.960 0.005 0.000 0.220 110 G C 2.124 177.216 174.900 0.319 0.000 1.125 110 G CA 2.986 48.221 45.100 0.226 0.000 0.755 110 G HN 1.804 nan 8.290 nan 0.000 0.565 111 A N 0.214 123.237 122.820 0.337 0.000 1.930 111 A HA 0.098 4.421 4.320 0.005 0.000 0.217 111 A C 2.124 179.925 177.584 0.361 0.000 1.175 111 A CA 1.460 53.720 52.037 0.373 0.000 0.627 111 A CB -0.470 18.798 19.000 0.447 0.000 0.815 111 A HN 0.406 nan 8.150 nan 0.000 0.443 112 F N 0.679 120.744 119.950 0.192 0.000 2.146 112 F HA -0.125 4.404 4.527 0.003 0.000 0.298 112 F C 2.221 178.084 175.800 0.105 0.000 1.096 112 F CA 2.067 60.148 58.000 0.135 0.000 1.275 112 F CB -0.166 38.882 39.000 0.081 0.000 1.008 112 F HN 0.388 nan 8.300 nan 0.000 0.480 113 E N 0.169 120.474 120.200 0.175 0.000 2.077 113 E HA -0.293 4.060 4.350 0.005 0.000 0.193 113 E C 2.341 178.958 176.600 0.028 0.000 0.989 113 E CA 1.517 57.965 56.400 0.080 0.000 0.800 113 E CB -0.293 29.549 29.700 0.236 0.000 0.746 113 E HN 0.563 nan 8.360 nan 0.000 0.452 114 M N 1.164 120.828 119.600 0.107 0.000 2.065 114 M HA -0.201 4.281 4.480 0.005 0.000 0.259 114 M C 2.426 178.757 176.300 0.051 0.000 1.069 114 M CA 1.990 57.351 55.300 0.102 0.000 1.110 114 M CB -0.348 32.355 32.600 0.170 0.000 1.328 114 M HN 0.273 nan 8.290 nan 0.000 0.405 115 I N -1.795 118.798 120.570 0.038 0.000 2.394 115 I HA -0.241 3.932 4.170 0.005 0.000 0.251 115 I C 2.052 178.071 176.117 -0.163 0.000 1.136 115 I CA 1.033 62.315 61.300 -0.030 0.000 1.425 115 I CB -0.627 37.343 38.000 -0.050 0.000 1.079 115 I HN 0.323 nan 8.210 nan 0.000 0.425 116 M N 2.072 121.494 119.600 -0.297 0.000 2.213 116 M HA -0.125 4.357 4.480 0.005 0.000 0.263 116 M C 2.657 178.862 176.300 -0.158 0.000 1.062 116 M CA 2.054 57.163 55.300 -0.319 0.000 1.105 116 M CB -1.183 31.168 32.600 -0.415 0.000 1.385 116 M HN 0.630 nan 8.290 nan 0.000 0.417 117 S N 0.059 115.701 115.700 -0.096 0.000 2.447 117 S HA -0.040 4.432 4.470 0.005 0.000 0.233 117 S C 1.204 175.780 174.600 -0.041 0.000 1.006 117 S CA 0.434 58.602 58.200 -0.053 0.000 0.957 117 S CB -0.692 62.496 63.200 -0.021 0.000 0.773 117 S HN 0.530 nan 8.310 nan 0.000 0.507 118 S N 1.440 117.117 115.700 -0.039 0.000 2.608 118 S HA 0.188 4.661 4.470 0.005 0.000 0.261 118 S C 0.526 175.110 174.600 -0.025 0.000 1.314 118 S CA -0.275 57.914 58.200 -0.018 0.000 0.992 118 S CB 0.394 63.595 63.200 0.002 0.000 0.935 118 S HN 0.309 nan 8.310 nan 0.000 0.564 119 D N 0.152 120.550 120.400 -0.004 0.000 2.123 119 D HA 0.124 4.767 4.640 0.005 0.000 0.200 119 D C 0.081 176.376 176.300 -0.009 0.000 0.976 119 D CA 1.145 55.144 54.000 -0.003 0.000 0.831 119 D CB -0.288 40.523 40.800 0.017 0.000 0.974 119 D HN 0.283 nan 8.370 nan 0.000 0.469 120 L N -0.145 121.078 121.223 0.001 0.000 2.424 120 L HA 0.430 4.773 4.340 0.005 0.000 0.258 120 L C -0.812 176.059 176.870 0.002 0.000 0.995 120 L CA -0.497 54.347 54.840 0.008 0.000 0.821 120 L CB 2.885 44.975 42.059 0.052 0.000 1.383 120 L HN -0.190 nan 8.230 nan 0.000 0.410 121 I N 2.987 123.550 120.570 -0.012 0.000 2.447 121 I HA 0.514 4.686 4.170 0.005 0.000 0.287 121 I C -0.986 175.144 176.117 0.022 0.000 1.023 121 I CA -0.360 60.927 61.300 -0.022 0.000 1.083 121 I CB 1.823 39.764 38.000 -0.098 0.000 1.245 121 I HN 0.361 nan 8.210 nan 0.000 0.434 122 I N 5.407 126.014 120.570 0.061 0.000 2.436 122 I HA 0.728 4.901 4.170 0.005 0.000 0.289 122 I C -0.091 176.064 176.117 0.062 0.000 1.010 122 I CA -0.297 61.063 61.300 0.101 0.000 1.098 122 I CB 1.944 40.056 38.000 0.187 0.000 1.266 122 I HN 0.674 nan 8.210 nan 0.000 0.434 123 A N 4.486 127.338 122.820 0.053 0.000 2.479 123 A HA 0.924 5.247 4.320 0.005 0.000 0.296 123 A C -0.526 177.081 177.584 0.038 0.000 1.121 123 A CA -0.680 51.399 52.037 0.070 0.000 0.743 123 A CB 1.497 20.617 19.000 0.200 0.000 1.323 123 A HN 0.748 nan 8.150 nan 0.000 0.415 124 A N 0.403 123.243 122.820 0.033 0.000 2.407 124 A HA 0.475 4.798 4.320 0.005 0.000 0.248 124 A C 1.472 179.068 177.584 0.019 0.000 1.082 124 A CA 0.397 52.443 52.037 0.014 0.000 0.785 124 A CB -0.146 18.863 19.000 0.016 0.000 1.020 124 A HN 2.047 nan 8.150 nan 0.000 0.489 125 S N 0.555 116.257 115.700 0.003 0.000 2.465 125 S HA -0.165 4.308 4.470 0.005 0.000 0.241 125 S C 1.233 175.840 174.600 0.013 0.000 1.000 125 S CA 1.787 59.991 58.200 0.007 0.000 0.964 125 S CB -0.800 62.396 63.200 -0.006 0.000 0.763 125 S HN 1.237 nan 8.310 nan 0.000 0.512 126 T N -0.477 114.080 114.554 0.005 0.000 3.069 126 T HA 0.273 4.625 4.350 0.005 0.000 0.252 126 T C 0.775 175.452 174.700 -0.039 0.000 1.053 126 T CA 0.079 62.176 62.100 -0.006 0.000 0.964 126 T CB -0.294 68.573 68.868 -0.001 0.000 1.005 126 T HN 0.519 nan 8.240 nan 0.000 0.532 127 S N 2.271 117.936 115.700 -0.059 0.000 2.593 127 S HA 0.505 4.978 4.470 0.005 0.000 0.269 127 S C 0.218 174.626 174.600 -0.321 0.000 1.334 127 S CA -0.376 57.696 58.200 -0.214 0.000 1.015 127 S CB 0.742 63.782 63.200 -0.267 0.000 0.912 127 S HN 0.688 nan 8.310 nan 0.000 0.541 128 T N -1.150 113.020 114.554 -0.640 0.000 2.903 128 T HA 0.754 5.107 4.350 0.005 0.000 0.299 128 T C -1.218 172.853 174.700 -1.048 0.000 1.093 128 T CA -0.825 60.929 62.100 -0.576 0.000 1.002 128 T CB 0.794 69.479 68.868 -0.305 0.000 1.127 128 T HN 0.512 nan 8.240 nan 0.000 0.488 129 F N 0.068 119.832 119.950 -0.310 0.000 2.569 129 F HA 0.749 5.279 4.527 0.005 0.000 0.312 129 F C 0.025 175.480 175.800 -0.576 0.000 1.109 129 F CA -0.847 56.921 58.000 -0.387 0.000 0.919 129 F CB 2.693 41.599 39.000 -0.157 0.000 1.211 129 F HN 0.679 nan 8.300 nan 0.000 0.446 130 S N 2.934 118.318 115.700 -0.527 0.000 2.619 130 S HA 0.633 5.106 4.470 0.005 0.000 0.280 130 S C -0.826 173.537 174.600 -0.395 0.000 1.150 130 S CA -0.808 57.110 58.200 -0.470 0.000 0.978 130 S CB 1.520 64.470 63.200 -0.417 0.000 1.041 130 S HN 0.540 nan 8.310 nan 0.000 0.485 131 M N 2.553 121.901 119.600 -0.422 0.000 2.113 131 M HA 0.322 4.805 4.480 0.005 0.000 0.352 131 M C 0.787 177.019 176.300 -0.113 0.000 1.170 131 M CA -0.427 54.731 55.300 -0.237 0.000 1.053 131 M CB 0.647 33.087 32.600 -0.267 0.000 1.601 131 M HN 0.714 nan 8.290 nan 0.000 0.459 132 T N -2.286 112.248 114.554 -0.033 0.000 3.129 132 T HA 0.238 4.591 4.350 0.005 0.000 0.267 132 T C -1.533 173.165 174.700 -0.003 0.000 1.018 132 T CA -0.741 61.366 62.100 0.011 0.000 0.903 132 T CB -0.636 68.286 68.868 0.091 0.000 1.067 132 T HN 0.390 nan 8.240 nan 0.000 0.549 133 P HA -0.110 nan 4.420 nan 0.000 0.217 133 P C 1.867 179.176 177.300 0.014 0.000 1.148 133 P CA 1.162 64.291 63.100 0.049 0.000 0.828 133 P CB -0.382 31.396 31.700 0.130 0.000 0.783 134 V N -3.158 116.748 119.914 -0.014 0.000 3.078 134 V HA -0.076 4.046 4.120 0.005 0.000 0.265 134 V C 1.872 177.936 176.094 -0.050 0.000 1.122 134 V CA 1.602 63.864 62.300 -0.063 0.000 1.141 134 V CB -1.599 30.195 31.823 -0.049 0.000 0.735 134 V HN -0.058 nan 8.190 nan 0.000 0.498 135 N N 0.691 119.409 118.700 0.029 0.000 2.270 135 N HA 0.034 4.777 4.740 0.005 0.000 0.181 135 N C 1.312 176.941 175.510 0.198 0.000 1.016 135 N CA 1.345 54.465 53.050 0.117 0.000 0.870 135 N CB -0.182 38.350 38.487 0.075 0.000 0.979 135 N HN 0.454 nan 8.380 nan 0.000 0.431 136 L N -0.985 120.294 121.223 0.093 0.000 2.616 136 L HA 0.344 4.687 4.340 0.005 0.000 0.229 136 L C 1.089 178.054 176.870 0.159 0.000 1.110 136 L CA 0.272 55.187 54.840 0.125 0.000 0.884 136 L CB -0.118 41.931 42.059 -0.018 0.000 1.115 136 L HN 0.234 nan 8.230 nan 0.000 0.481 137 G N -0.174 108.633 108.800 0.013 0.000 2.149 137 G HA2 -0.223 3.740 3.960 0.005 0.000 0.235 137 G HA3 -0.223 3.740 3.960 0.005 0.000 0.235 137 G C 0.158 175.140 174.900 0.138 0.000 1.018 137 G CA 0.134 45.206 45.100 -0.046 0.000 0.728 137 G HN 0.078 nan 8.290 nan 0.000 0.508 138 V N 2.014 122.009 119.914 0.136 0.000 2.508 138 V HA 0.397 4.519 4.120 0.005 0.000 0.281 138 V C -1.220 174.861 176.094 -0.021 0.000 1.041 138 V CA -0.884 61.503 62.300 0.144 0.000 1.016 138 V CB 1.317 33.275 31.823 0.225 0.000 0.984 138 V HN 0.266 nan 8.190 nan 0.000 0.478 139 P HA 0.202 nan 4.420 nan 0.000 0.251 139 P C -0.616 176.619 177.300 -0.107 0.000 1.718 139 P CA -0.433 62.490 63.100 -0.294 0.000 1.119 139 P CB -0.079 31.220 31.700 -0.669 0.000 1.762 140 Y N 3.704 123.962 120.300 -0.070 0.000 2.788 140 Y HA -0.081 4.470 4.550 0.002 0.000 0.341 140 Y C 1.584 177.498 175.900 0.023 0.000 1.258 140 Y CA 0.659 58.767 58.100 0.013 0.000 1.503 140 Y CB 0.425 38.901 38.460 0.027 0.000 1.325 140 Y HN 0.384 nan 8.280 nan 0.000 0.614 141 N N 4.191 122.894 118.700 0.005 0.000 2.513 141 N HA 0.020 4.763 4.740 0.005 0.000 0.274 141 N C 0.705 176.330 175.510 0.191 0.000 1.189 141 N CA -0.316 52.785 53.050 0.084 0.000 0.975 141 N CB 0.956 39.473 38.487 0.050 0.000 1.157 141 N HN 0.843 nan 8.380 nan 0.000 0.465 142 L N 1.113 122.447 121.223 0.184 0.000 2.013 142 L HA -0.231 4.112 4.340 0.005 0.000 0.212 142 L C 2.385 179.397 176.870 0.238 0.000 1.073 142 L CA 1.337 56.298 54.840 0.201 0.000 0.753 142 L CB -0.317 41.882 42.059 0.234 0.000 0.890 142 L HN 0.416 nan 8.230 nan 0.000 0.432 143 V N -0.108 119.954 119.914 0.245 0.000 2.332 143 V HA -0.260 3.863 4.120 0.005 0.000 0.248 143 V C 2.583 178.826 176.094 0.247 0.000 1.055 143 V CA 2.048 64.494 62.300 0.243 0.000 1.038 143 V CB -1.325 30.611 31.823 0.189 0.000 0.651 143 V HN 0.620 nan 8.190 nan 0.000 0.450 144 G N 0.166 109.124 108.800 0.263 0.000 2.446 144 G HA2 -0.222 3.741 3.960 0.005 0.000 0.217 144 G HA3 -0.222 3.741 3.960 0.005 0.000 0.217 144 G C 1.466 176.605 174.900 0.398 0.000 1.168 144 G CA 0.997 46.339 45.100 0.404 0.000 0.771 144 G HN 0.382 nan 8.290 nan 0.000 0.551 145 I N 0.499 121.288 120.570 0.364 0.000 2.226 145 I HA -0.129 4.044 4.170 0.005 0.000 0.245 145 I C 2.207 178.441 176.117 0.196 0.000 1.100 145 I CA 1.299 62.711 61.300 0.186 0.000 1.374 145 I CB -1.538 36.548 38.000 0.144 0.000 1.057 145 I HN 0.364 nan 8.210 nan 0.000 0.413 146 H N 1.168 120.306 119.070 0.113 0.000 2.353 146 H HA -0.193 4.369 4.556 0.010 0.000 0.298 146 H C 1.849 177.206 175.328 0.050 0.000 1.103 146 H CA 1.333 57.432 56.048 0.085 0.000 1.293 146 H CB 0.339 30.149 29.762 0.082 0.000 1.372 146 H HN 0.282 nan 8.280 nan 0.000 0.501 147 N N 0.561 119.341 118.700 0.133 0.000 2.348 147 N HA -0.108 4.635 4.740 0.005 0.000 0.185 147 N C 1.269 176.786 175.510 0.011 0.000 1.019 147 N CA 0.777 53.839 53.050 0.021 0.000 0.880 147 N CB -0.008 38.509 38.487 0.050 0.000 0.965 147 N HN 0.456 nan 8.380 nan 0.000 0.437 148 L N -0.091 121.165 121.223 0.055 0.000 2.628 148 L HA 0.152 4.495 4.340 0.005 0.000 0.229 148 L C 1.147 178.043 176.870 0.044 0.000 1.137 148 L CA 0.323 55.185 54.840 0.036 0.000 0.909 148 L CB -0.016 42.070 42.059 0.044 0.000 1.137 148 L HN 0.096 nan 8.230 nan 0.000 0.470 149 T N -4.739 109.864 114.554 0.082 0.000 3.129 149 T HA 0.162 4.514 4.350 0.005 0.000 0.267 149 T C 1.374 176.137 174.700 0.105 0.000 1.018 149 T CA -0.419 61.760 62.100 0.132 0.000 0.903 149 T CB 0.095 69.126 68.868 0.272 0.000 1.067 149 T HN 0.234 nan 8.240 nan 0.000 0.549 150 R N 0.746 121.262 120.500 0.026 0.000 2.334 150 R HA 0.287 4.630 4.340 0.005 0.000 0.216 150 R C 0.626 176.914 176.300 -0.020 0.000 0.905 150 R CA 0.246 56.341 56.100 -0.008 0.000 1.064 150 R CB 0.290 30.553 30.300 -0.061 0.000 1.046 150 R HN 0.441 nan 8.270 nan 0.000 0.508 151 D N 0.730 121.118 120.400 -0.020 0.000 3.084 151 D HA 0.130 4.773 4.640 0.005 0.000 0.294 151 D C 0.380 176.666 176.300 -0.024 0.000 1.165 151 D CA 0.260 54.237 54.000 -0.038 0.000 1.008 151 D CB 0.264 41.021 40.800 -0.072 0.000 1.266 151 D HN 0.098 nan 8.370 nan 0.000 0.449 152 A N 1.139 123.953 122.820 -0.010 0.000 2.282 152 A HA 0.600 4.923 4.320 0.005 0.000 0.319 152 A C 0.626 178.225 177.584 0.025 0.000 1.121 152 A CA -0.068 51.966 52.037 -0.005 0.000 0.836 152 A CB 0.928 19.921 19.000 -0.012 0.000 1.146 152 A HN 0.098 nan 8.150 nan 0.000 0.494 153 G N -0.762 108.050 108.800 0.021 0.000 2.699 153 G HA2 0.320 4.283 3.960 0.005 0.000 0.246 153 G HA3 0.320 4.283 3.960 0.005 0.000 0.246 153 G C 0.436 175.397 174.900 0.102 0.000 1.219 153 G CA -0.165 44.960 45.100 0.041 0.000 0.866 153 G HN 0.502 nan 8.290 nan 0.000 0.572 154 F N -0.186 119.677 119.950 -0.145 0.000 2.069 154 F HA -0.069 4.457 4.527 -0.002 0.000 0.298 154 F C 2.717 178.457 175.800 -0.101 0.000 1.113 154 F CA 2.001 59.916 58.000 -0.142 0.000 1.214 154 F CB -0.824 38.066 39.000 -0.184 0.000 0.978 154 F HN 0.656 nan 8.300 nan 0.000 0.474 155 H N -1.195 117.937 119.070 0.103 0.000 2.352 155 H HA -0.185 4.373 4.556 0.003 0.000 0.299 155 H C 2.262 177.541 175.328 -0.082 0.000 1.097 155 H CA 1.204 57.247 56.048 -0.009 0.000 1.311 155 H CB -0.023 29.749 29.762 0.017 0.000 1.377 155 H HN 0.105 nan 8.280 nan 0.000 0.504 156 I N 0.393 121.003 120.570 0.065 0.000 2.179 156 I HA -0.217 3.956 4.170 0.005 0.000 0.242 156 I C 2.422 178.477 176.117 -0.103 0.000 1.088 156 I CA 0.939 62.229 61.300 -0.017 0.000 1.357 156 I CB -0.869 37.125 38.000 -0.010 0.000 1.051 156 I HN 0.151 nan 8.210 nan 0.000 0.409 157 V N 1.152 120.993 119.914 -0.122 0.000 2.332 157 V HA -0.298 3.825 4.120 0.005 0.000 0.248 157 V C 2.507 178.388 176.094 -0.356 0.000 1.055 157 V CA 1.809 63.990 62.300 -0.199 0.000 1.038 157 V CB -0.781 30.929 31.823 -0.188 0.000 0.651 157 V HN 0.394 nan 8.190 nan 0.000 0.450 158 K N -0.212 119.909 120.400 -0.465 0.000 2.097 158 K HA -0.223 4.100 4.320 0.005 0.000 0.206 158 K C 2.239 178.369 176.600 -0.784 0.000 1.049 158 K CA 1.671 57.422 56.287 -0.895 0.000 0.933 158 K CB -0.173 31.792 32.500 -0.892 0.000 0.717 158 K HN 0.617 nan 8.250 nan 0.000 0.442 159 E N 0.687 120.676 120.200 -0.351 0.000 2.072 159 E HA -0.207 4.146 4.350 0.005 0.000 0.191 159 E C 1.821 178.326 176.600 -0.158 0.000 0.985 159 E CA 0.817 57.112 56.400 -0.174 0.000 0.801 159 E CB 0.106 29.753 29.700 -0.088 0.000 0.750 159 E HN 0.040 nan 8.360 nan 0.000 0.452 160 L N 1.127 122.232 121.223 -0.197 0.000 2.012 160 L HA -0.184 4.159 4.340 0.005 0.000 0.210 160 L C 2.340 179.098 176.870 -0.186 0.000 1.073 160 L CA 1.586 56.308 54.840 -0.196 0.000 0.748 160 L CB -0.622 41.297 42.059 -0.233 0.000 0.891 160 L HN 0.313 nan 8.230 nan 0.000 0.431 161 I N -2.260 118.173 120.570 -0.227 0.000 2.286 161 I HA -0.258 3.915 4.170 0.005 0.000 0.245 161 I C 2.181 178.332 176.117 0.057 0.000 1.104 161 I CA 0.677 61.887 61.300 -0.150 0.000 1.397 161 I CB -0.331 37.540 38.000 -0.215 0.000 1.072 161 I HN 0.097 nan 8.210 nan 0.000 0.417 162 F N 1.270 121.160 119.950 -0.100 0.000 2.234 162 F HA -0.147 4.381 4.527 0.001 0.000 0.299 162 F C 2.945 178.707 175.800 -0.062 0.000 1.087 162 F CA 1.636 59.587 58.000 -0.081 0.000 1.340 162 F CB -1.673 37.285 39.000 -0.070 0.000 1.031 162 F HN 0.212 nan 8.300 nan 0.000 0.500 163 T N -2.816 111.813 114.554 0.125 0.000 3.009 163 T HA 0.379 4.732 4.350 0.005 0.000 0.258 163 T C 1.641 176.363 174.700 0.036 0.000 1.063 163 T CA 0.760 62.897 62.100 0.062 0.000 1.139 163 T CB -0.248 68.639 68.868 0.030 0.000 0.890 163 T HN 0.322 nan 8.240 nan 0.000 0.471 164 A N 0.640 123.463 122.820 0.005 0.000 2.861 164 A HA -0.161 4.162 4.320 0.005 0.000 0.261 164 A C 0.794 178.375 177.584 -0.004 0.000 1.351 164 A CA 0.803 52.835 52.037 -0.007 0.000 0.904 164 A CB -2.578 16.443 19.000 0.036 0.000 1.076 164 A HN 0.654 nan 8.150 nan 0.000 0.729 165 S N 1.367 117.053 115.700 -0.023 0.000 2.580 165 S HA 0.533 5.006 4.470 0.005 0.000 0.274 165 S C -1.758 172.794 174.600 -0.080 0.000 1.329 165 S CA -0.403 57.784 58.200 -0.022 0.000 1.036 165 S CB 0.707 63.897 63.200 -0.016 0.000 0.919 165 S HN 0.526 nan 8.310 nan 0.000 0.515 166 P HA 0.407 nan 4.420 nan 0.000 0.277 166 P C -0.637 176.607 177.300 -0.093 0.000 1.240 166 P CA -0.528 62.480 63.100 -0.153 0.000 0.798 166 P CB 0.348 31.946 31.700 -0.169 0.000 0.979 167 I N -1.833 118.693 120.570 -0.074 0.000 2.846 167 I HA 0.634 4.807 4.170 0.005 0.000 0.307 167 I C 0.232 176.385 176.117 0.061 0.000 1.053 167 I CA -0.989 60.302 61.300 -0.015 0.000 1.050 167 I CB 2.167 40.146 38.000 -0.035 0.000 1.239 167 I HN 0.267 nan 8.210 nan 0.000 0.439 168 T N 0.883 115.468 114.554 0.052 0.000 2.816 168 T HA 0.507 4.860 4.350 0.005 0.000 0.282 168 T C 1.143 175.939 174.700 0.160 0.000 0.993 168 T CA -0.083 62.066 62.100 0.082 0.000 0.994 168 T CB 1.559 70.449 68.868 0.037 0.000 1.025 168 T HN 0.842 nan 8.240 nan 0.000 0.529 169 A N 1.028 123.965 122.820 0.195 0.000 1.933 169 A HA -0.101 4.222 4.320 0.005 0.000 0.218 169 A C 2.470 180.090 177.584 0.059 0.000 1.175 169 A CA 1.270 53.444 52.037 0.229 0.000 0.628 169 A CB -0.807 18.311 19.000 0.196 0.000 0.814 169 A HN 0.872 nan 8.150 nan 0.000 0.444 170 Q N 0.054 119.874 119.800 0.034 0.000 2.167 170 Q HA -0.170 4.172 4.340 0.005 0.000 0.202 170 Q C 1.973 177.962 176.000 -0.019 0.000 0.970 170 Q CA 1.712 57.514 55.803 -0.001 0.000 0.855 170 Q CB -0.618 28.118 28.738 -0.004 0.000 0.911 170 Q HN 0.771 nan 8.270 nan 0.000 0.438 171 R N 0.664 121.156 120.500 -0.014 0.000 2.093 171 R HA 0.087 4.430 4.340 0.005 0.000 0.224 171 R C 2.283 178.545 176.300 -0.063 0.000 1.101 171 R CA 1.021 57.103 56.100 -0.031 0.000 0.979 171 R CB -0.236 30.050 30.300 -0.024 0.000 0.877 171 R HN 0.282 nan 8.270 nan 0.000 0.441 172 A N 1.231 123.997 122.820 -0.090 0.000 1.940 172 A HA -0.196 4.127 4.320 0.005 0.000 0.219 172 A C 2.011 179.495 177.584 -0.165 0.000 1.176 172 A CA 1.384 53.308 52.037 -0.188 0.000 0.631 172 A CB -0.558 18.189 19.000 -0.423 0.000 0.814 172 A HN 0.399 nan 8.150 nan 0.000 0.446 173 L N -0.525 120.624 121.223 -0.124 0.000 2.027 173 L HA 0.032 4.374 4.340 0.005 0.000 0.206 173 L C 2.674 179.490 176.870 -0.090 0.000 1.074 173 L CA 2.114 56.887 54.840 -0.112 0.000 0.745 173 L CB -0.666 41.342 42.059 -0.086 0.000 0.898 173 L HN 0.309 nan 8.230 nan 0.000 0.433 174 A N -0.673 122.105 122.820 -0.068 0.000 1.972 174 A HA -0.156 4.167 4.320 0.005 0.000 0.219 174 A C 2.143 179.695 177.584 -0.053 0.000 1.169 174 A CA 2.003 54.008 52.037 -0.053 0.000 0.635 174 A CB -1.234 17.742 19.000 -0.038 0.000 0.810 174 A HN 0.542 nan 8.150 nan 0.000 0.446 175 V N -4.056 115.821 119.914 -0.060 0.000 3.541 175 V HA 0.502 4.625 4.120 0.005 0.000 0.267 175 V C 1.379 177.439 176.094 -0.057 0.000 1.213 175 V CA 1.089 63.358 62.300 -0.051 0.000 1.149 175 V CB -0.573 31.222 31.823 -0.046 0.000 0.822 175 V HN 1.479 nan 8.190 nan 0.000 0.462 176 G N 0.311 109.065 108.800 -0.076 0.000 2.179 176 G HA2 -0.246 3.717 3.960 0.005 0.000 0.220 176 G HA3 -0.246 3.717 3.960 0.005 0.000 0.220 176 G C 0.550 175.388 174.900 -0.102 0.000 0.990 176 G CA 0.326 45.377 45.100 -0.081 0.000 0.646 176 G HN 0.489 nan 8.290 nan 0.000 0.517 177 I N 0.536 121.032 120.570 -0.123 0.000 2.286 177 I HA 0.161 4.334 4.170 0.005 0.000 0.245 177 I C 1.468 177.463 176.117 -0.203 0.000 1.104 177 I CA 0.980 62.183 61.300 -0.162 0.000 1.397 177 I CB -0.068 37.828 38.000 -0.173 0.000 1.072 177 I HN 0.136 nan 8.210 nan 0.000 0.417 178 L N 0.351 121.449 121.223 -0.209 0.000 2.360 178 L HA 0.227 4.570 4.340 0.005 0.000 0.271 178 L C 0.638 177.411 176.870 -0.162 0.000 1.057 178 L CA -0.242 54.484 54.840 -0.189 0.000 0.803 178 L CB 1.136 43.084 42.059 -0.186 0.000 1.207 178 L HN 0.008 nan 8.230 nan 0.000 0.445 179 N N -0.800 117.818 118.700 -0.136 0.000 2.220 179 N HA 0.040 4.783 4.740 0.005 0.000 0.182 179 N C -0.357 174.863 175.510 -0.484 0.000 1.023 179 N CA 0.902 53.818 53.050 -0.225 0.000 0.856 179 N CB 0.289 38.745 38.487 -0.052 0.000 0.997 179 N HN 0.440 nan 8.380 nan 0.000 0.429 180 H N -1.280 117.770 119.070 -0.033 0.000 2.996 180 H HA 0.409 4.968 4.556 0.005 0.000 0.368 180 H C -1.341 173.906 175.328 -0.136 0.000 1.185 180 H CA -0.656 55.334 56.048 -0.096 0.000 1.160 180 H CB 1.713 31.389 29.762 -0.143 0.000 1.820 180 H HN -0.277 nan 8.280 nan 0.000 0.547 181 V N 2.806 122.699 119.914 -0.035 0.000 2.540 181 V HA 0.463 4.586 4.120 0.005 0.000 0.302 181 V C -0.078 175.933 176.094 -0.138 0.000 1.035 181 V CA -0.737 61.526 62.300 -0.061 0.000 0.873 181 V CB 1.862 33.667 31.823 -0.030 0.000 0.992 181 V HN 0.575 nan 8.190 nan 0.000 0.428 182 V N 1.419 121.248 119.914 -0.142 0.000 3.114 182 V HA 0.716 4.839 4.120 0.005 0.000 0.308 182 V C -0.477 175.568 176.094 -0.080 0.000 1.168 182 V CA -0.921 61.277 62.300 -0.170 0.000 1.015 182 V CB 2.257 33.902 31.823 -0.297 0.000 1.050 182 V HN 0.703 nan 8.190 nan 0.000 0.433 183 E N 1.383 121.546 120.200 -0.062 0.000 2.442 183 E HA 0.060 4.413 4.350 0.005 0.000 0.262 183 E C 1.053 177.645 176.600 -0.013 0.000 1.004 183 E CA 0.640 57.024 56.400 -0.026 0.000 0.928 183 E CB 1.643 31.334 29.700 -0.016 0.000 0.937 183 E HN 0.740 nan 8.360 nan 0.000 0.446 184 V N 3.586 123.500 119.914 0.001 0.000 2.380 184 V HA -0.335 3.788 4.120 0.005 0.000 0.251 184 V C 1.441 177.548 176.094 0.021 0.000 1.063 184 V CA 2.447 64.755 62.300 0.014 0.000 1.055 184 V CB -0.180 31.655 31.823 0.019 0.000 0.657 184 V HN 0.597 nan 8.190 nan 0.000 0.455 185 E N 0.077 120.288 120.200 0.018 0.000 2.204 185 E HA -0.204 4.149 4.350 0.005 0.000 0.195 185 E C 1.842 178.462 176.600 0.033 0.000 0.990 185 E CA 1.414 57.828 56.400 0.024 0.000 0.821 185 E CB -0.203 29.509 29.700 0.020 0.000 0.750 185 E HN 0.714 nan 8.360 nan 0.000 0.477 186 E N -0.255 119.963 120.200 0.031 0.000 2.476 186 E HA 0.098 4.451 4.350 0.005 0.000 0.199 186 E C 1.303 177.952 176.600 0.081 0.000 1.021 186 E CA -0.217 56.215 56.400 0.053 0.000 0.907 186 E CB 0.130 29.855 29.700 0.042 0.000 0.974 186 E HN 0.062 nan 8.360 nan 0.000 0.489 187 L N 1.662 122.918 121.223 0.056 0.000 1.978 187 L HA -0.283 4.060 4.340 0.005 0.000 0.218 187 L C 2.196 179.137 176.870 0.117 0.000 1.075 187 L CA 2.107 56.992 54.840 0.074 0.000 0.767 187 L CB -0.284 41.805 42.059 0.050 0.000 0.890 187 L HN 0.151 nan 8.230 nan 0.000 0.434 188 E N -1.016 119.237 120.200 0.088 0.000 2.038 188 E HA -0.309 4.043 4.350 0.005 0.000 0.195 188 E C 1.917 178.570 176.600 0.088 0.000 1.000 188 E CA 1.696 58.143 56.400 0.078 0.000 0.803 188 E CB -0.191 29.543 29.700 0.057 0.000 0.750 188 E HN 0.666 nan 8.360 nan 0.000 0.448 189 D N -0.785 119.671 120.400 0.093 0.000 2.117 189 D HA -0.185 4.458 4.640 0.005 0.000 0.197 189 D C 1.752 178.106 176.300 0.091 0.000 0.987 189 D CA 0.956 55.007 54.000 0.085 0.000 0.829 189 D CB -0.241 40.601 40.800 0.071 0.000 0.961 189 D HN 0.221 nan 8.370 nan 0.000 0.460 190 F N 0.516 120.459 119.950 -0.012 0.000 2.126 190 F HA -0.178 4.352 4.527 0.004 0.000 0.299 190 F C 2.267 178.042 175.800 -0.042 0.000 1.096 190 F CA 1.682 59.658 58.000 -0.041 0.000 1.255 190 F CB -0.507 38.457 39.000 -0.060 0.000 0.997 190 F HN -0.069 nan 8.300 nan 0.000 0.479 191 T N 1.226 115.880 114.554 0.168 0.000 2.737 191 T HA -0.141 4.212 4.350 0.005 0.000 0.265 191 T C 2.126 176.799 174.700 -0.045 0.000 1.038 191 T CA 1.606 63.752 62.100 0.077 0.000 1.144 191 T CB -0.518 68.418 68.868 0.113 0.000 0.866 191 T HN 0.220 nan 8.240 nan 0.000 0.434 192 L N 0.825 122.031 121.223 -0.029 0.000 2.046 192 L HA -0.138 4.205 4.340 0.005 0.000 0.208 192 L C 3.009 179.843 176.870 -0.059 0.000 1.077 192 L CA 1.029 55.821 54.840 -0.079 0.000 0.747 192 L CB -0.495 41.578 42.059 0.024 0.000 0.896 192 L HN 0.142 nan 8.230 nan 0.000 0.432 193 Q N -0.736 119.050 119.800 -0.024 0.000 2.084 193 Q HA -0.249 4.094 4.340 0.005 0.000 0.202 193 Q C 2.131 178.079 176.000 -0.086 0.000 0.978 193 Q CA 1.756 57.547 55.803 -0.019 0.000 0.844 193 Q CB -0.438 28.235 28.738 -0.109 0.000 0.898 193 Q HN 0.516 nan 8.270 nan 0.000 0.426 194 M N -0.383 119.082 119.600 -0.224 0.000 2.175 194 M HA -0.115 4.368 4.480 0.005 0.000 0.264 194 M C 1.879 178.156 176.300 -0.038 0.000 1.063 194 M CA 1.608 56.802 55.300 -0.177 0.000 1.119 194 M CB -0.049 32.396 32.600 -0.258 0.000 1.377 194 M HN 0.165 nan 8.290 nan 0.000 0.415 195 A N -0.139 122.626 122.820 -0.093 0.000 1.877 195 A HA -0.215 4.108 4.320 0.005 0.000 0.216 195 A C 1.852 179.376 177.584 -0.100 0.000 1.186 195 A CA 1.740 53.707 52.037 -0.117 0.000 0.620 195 A CB -1.244 17.633 19.000 -0.204 0.000 0.822 195 A HN 0.653 nan 8.150 nan 0.000 0.443 196 H N -1.549 117.529 119.070 0.013 0.000 2.353 196 H HA -0.163 4.396 4.556 0.005 0.000 0.300 196 H C 2.050 177.394 175.328 0.028 0.000 1.090 196 H CA 1.977 58.033 56.048 0.014 0.000 1.327 196 H CB -0.591 29.175 29.762 0.007 0.000 1.383 196 H HN 0.848 nan 8.280 nan 0.000 0.508 197 H N 0.601 119.708 119.070 0.061 0.000 2.321 197 H HA -0.059 4.500 4.556 0.004 0.000 0.300 197 H C 2.390 177.722 175.328 0.007 0.000 1.087 197 H CA 1.626 57.683 56.048 0.014 0.000 1.319 197 H CB -0.375 29.371 29.762 -0.027 0.000 1.379 197 H HN 0.164 nan 8.280 nan 0.000 0.501 198 I N -0.105 120.478 120.570 0.022 0.000 2.264 198 I HA -0.275 3.898 4.170 0.005 0.000 0.248 198 I C 2.163 178.240 176.117 -0.066 0.000 1.111 198 I CA 1.431 62.707 61.300 -0.039 0.000 1.382 198 I CB -0.239 37.775 38.000 0.022 0.000 1.060 198 I HN 0.266 nan 8.210 nan 0.000 0.418 199 S N 0.031 115.715 115.700 -0.027 0.000 2.469 199 S HA -0.158 4.314 4.470 0.005 0.000 0.238 199 S C 1.634 176.215 174.600 -0.031 0.000 0.998 199 S CA 0.958 59.153 58.200 -0.008 0.000 0.957 199 S CB -0.303 62.922 63.200 0.042 0.000 0.764 199 S HN 0.510 nan 8.310 nan 0.000 0.514 200 E N 0.429 120.578 120.200 -0.084 0.000 2.442 200 E HA 0.037 4.390 4.350 0.005 0.000 0.195 200 E C 0.290 176.827 176.600 -0.106 0.000 1.030 200 E CA 0.351 56.693 56.400 -0.095 0.000 0.869 200 E CB 0.303 29.919 29.700 -0.140 0.000 0.857 200 E HN 0.261 nan 8.360 nan 0.000 0.505 201 K N 0.730 121.057 120.400 -0.121 0.000 2.102 201 K HA 0.326 4.649 4.320 0.005 0.000 0.244 201 K C -0.059 176.508 176.600 -0.055 0.000 1.021 201 K CA -0.376 55.855 56.287 -0.093 0.000 0.913 201 K CB 0.459 32.900 32.500 -0.098 0.000 1.062 201 K HN -0.078 nan 8.250 nan 0.000 0.485 202 A N 3.070 125.865 122.820 -0.042 0.000 2.476 202 A HA 0.166 4.489 4.320 0.005 0.000 0.275 202 A C -1.306 176.261 177.584 -0.029 0.000 1.133 202 A CA -1.005 51.013 52.037 -0.032 0.000 0.797 202 A CB -0.278 18.707 19.000 -0.026 0.000 1.081 202 A HN 0.369 nan 8.150 nan 0.000 0.510 203 P HA -0.177 nan 4.420 nan 0.000 0.217 203 P C 1.391 178.671 177.300 -0.034 0.000 1.150 203 P CA 1.073 64.155 63.100 -0.030 0.000 0.832 203 P CB 0.015 31.696 31.700 -0.031 0.000 0.787 204 L N -0.850 120.354 121.223 -0.032 0.000 2.093 204 L HA -0.086 4.256 4.340 0.005 0.000 0.208 204 L C 2.717 179.570 176.870 -0.028 0.000 1.085 204 L CA 1.489 56.310 54.840 -0.033 0.000 0.755 204 L CB -1.315 40.726 42.059 -0.029 0.000 0.904 204 L HN -0.062 nan 8.230 nan 0.000 0.435 205 A N 0.439 123.245 122.820 -0.024 0.000 1.898 205 A HA -0.127 4.196 4.320 0.005 0.000 0.216 205 A C 2.256 179.829 177.584 -0.018 0.000 1.181 205 A CA 1.248 53.273 52.037 -0.020 0.000 0.620 205 A CB -0.552 18.438 19.000 -0.017 0.000 0.819 205 A HN 0.305 nan 8.150 nan 0.000 0.442 206 I N -0.218 120.340 120.570 -0.020 0.000 2.179 206 I HA -0.312 3.861 4.170 0.005 0.000 0.242 206 I C 3.016 179.122 176.117 -0.018 0.000 1.088 206 I CA 1.078 62.369 61.300 -0.015 0.000 1.357 206 I CB -0.351 37.640 38.000 -0.014 0.000 1.051 206 I HN 0.380 nan 8.210 nan 0.000 0.409 207 A N 0.071 122.873 122.820 -0.029 0.000 1.865 207 A HA -0.229 4.094 4.320 0.005 0.000 0.217 207 A C 2.511 180.077 177.584 -0.030 0.000 1.191 207 A CA 2.192 54.205 52.037 -0.039 0.000 0.623 207 A CB -1.177 17.787 19.000 -0.060 0.000 0.826 207 A HN 0.298 nan 8.150 nan 0.000 0.444 208 V N -0.109 119.789 119.914 -0.027 0.000 2.427 208 V HA -0.186 3.937 4.120 0.005 0.000 0.248 208 V C 2.290 178.374 176.094 -0.016 0.000 1.051 208 V CA 2.010 64.297 62.300 -0.021 0.000 1.048 208 V CB -0.385 31.427 31.823 -0.019 0.000 0.666 208 V HN 0.571 nan 8.190 nan 0.000 0.456 209 I N -0.067 120.495 120.570 -0.014 0.000 2.252 209 I HA -0.239 3.934 4.170 0.005 0.000 0.245 209 I C 2.500 178.611 176.117 -0.010 0.000 1.102 209 I CA 1.991 63.285 61.300 -0.010 0.000 1.385 209 I CB -0.415 37.580 38.000 -0.008 0.000 1.064 209 I HN 0.302 nan 8.210 nan 0.000 0.414 210 K N 1.103 121.498 120.400 -0.009 0.000 2.063 210 K HA -0.289 4.033 4.320 0.005 0.000 0.208 210 K C 2.074 178.668 176.600 -0.009 0.000 1.048 210 K CA 2.014 58.298 56.287 -0.006 0.000 0.928 210 K CB -0.039 32.462 32.500 0.002 0.000 0.713 210 K HN 0.108 nan 8.250 nan 0.000 0.442 211 E N 0.970 121.163 120.200 -0.012 0.000 2.106 211 E HA -0.174 4.179 4.350 0.005 0.000 0.192 211 E C 1.574 178.167 176.600 -0.012 0.000 0.984 211 E CA 1.682 58.075 56.400 -0.012 0.000 0.806 211 E CB 0.050 29.741 29.700 -0.015 0.000 0.750 211 E HN 0.408 nan 8.360 nan 0.000 0.458 212 E N -0.037 120.156 120.200 -0.012 0.000 2.077 212 E HA -0.171 4.182 4.350 0.005 0.000 0.193 212 E C 2.220 178.812 176.600 -0.014 0.000 0.989 212 E CA 1.226 57.620 56.400 -0.011 0.000 0.800 212 E CB -0.170 29.524 29.700 -0.009 0.000 0.746 212 E HN 0.299 nan 8.360 nan 0.000 0.452 213 L N 0.589 121.802 121.223 -0.017 0.000 2.046 213 L HA -0.201 4.142 4.340 0.005 0.000 0.208 213 L C 2.752 179.601 176.870 -0.036 0.000 1.077 213 L CA 1.144 55.969 54.840 -0.025 0.000 0.747 213 L CB -0.351 41.694 42.059 -0.024 0.000 0.896 213 L HN 0.078 nan 8.230 nan 0.000 0.432 214 R N -0.135 120.346 120.500 -0.031 0.000 2.083 214 R HA -0.166 4.176 4.340 0.005 0.000 0.237 214 R C 2.225 178.500 176.300 -0.042 0.000 1.137 214 R CA 1.786 57.862 56.100 -0.040 0.000 0.951 214 R CB -0.250 30.036 30.300 -0.023 0.000 0.851 214 R HN 0.156 nan 8.270 nan 0.000 0.434 215 V N 1.329 121.228 119.914 -0.024 0.000 2.343 215 V HA -0.237 3.886 4.120 0.005 0.000 0.247 215 V C 2.351 178.436 176.094 -0.015 0.000 1.051 215 V CA 1.608 63.900 62.300 -0.014 0.000 1.036 215 V CB -0.331 31.490 31.823 -0.004 0.000 0.654 215 V HN 0.343 nan 8.190 nan 0.000 0.451 216 L N 0.247 121.458 121.223 -0.019 0.000 2.056 216 L HA -0.070 4.273 4.340 0.005 0.000 0.207 216 L C 2.631 179.473 176.870 -0.045 0.000 1.078 216 L CA 1.685 56.518 54.840 -0.013 0.000 0.749 216 L CB -1.102 40.951 42.059 -0.010 0.000 0.901 216 L HN 0.465 nan 8.230 nan 0.000 0.433 217 G N -0.526 108.221 108.800 -0.088 0.000 2.432 217 G HA2 -0.195 3.768 3.960 0.005 0.000 0.219 217 G HA3 -0.195 3.768 3.960 0.005 0.000 0.219 217 G C 1.408 176.143 174.900 -0.275 0.000 1.135 217 G CA 0.405 45.396 45.100 -0.182 0.000 0.767 217 G HN 0.388 nan 8.290 nan 0.000 0.550 218 E N 0.610 120.722 120.200 -0.147 0.000 2.442 218 E HA 0.137 4.489 4.350 0.005 0.000 0.195 218 E C 1.960 178.616 176.600 0.093 0.000 1.030 218 E CA 0.333 56.697 56.400 -0.058 0.000 0.869 218 E CB 0.125 29.820 29.700 -0.007 0.000 0.857 218 E HN 0.334 nan 8.360 nan 0.000 0.505 219 A N 1.929 124.785 122.820 0.060 0.000 2.626 219 A HA -0.062 4.261 4.320 0.005 0.000 0.238 219 A C -0.287 177.469 177.584 0.288 0.000 1.641 219 A CA 0.272 52.388 52.037 0.133 0.000 1.449 219 A CB -1.277 17.777 19.000 0.091 0.000 0.888 219 A HN 0.219 nan 8.150 nan 0.000 0.628 220 H N 1.034 120.191 119.070 0.146 0.000 2.673 220 H HA 0.281 4.841 4.556 0.007 0.000 0.293 220 H C 0.235 175.592 175.328 0.049 0.000 1.065 220 H CA -0.167 55.930 56.048 0.082 0.000 1.236 220 H CB 0.981 30.765 29.762 0.038 0.000 1.389 220 H HN 0.499 nan 8.280 nan 0.000 0.481 221 T N 1.776 116.411 114.554 0.135 0.000 2.943 221 T HA 0.608 4.961 4.350 0.005 0.000 0.284 221 T C 0.104 174.835 174.700 0.051 0.000 1.015 221 T CA -0.934 61.214 62.100 0.079 0.000 1.042 221 T CB 1.989 70.892 68.868 0.058 0.000 1.055 221 T HN 0.627 nan 8.240 nan 0.000 0.500 222 M N 0.582 120.211 119.600 0.049 0.000 2.683 222 M HA 0.591 5.074 4.480 0.005 0.000 0.274 222 M C -1.530 174.799 176.300 0.049 0.000 1.272 222 M CA -1.174 54.156 55.300 0.050 0.000 0.833 222 M CB 1.891 34.534 32.600 0.072 0.000 1.708 222 M HN 0.670 nan 8.290 nan 0.000 0.463 223 N N 0.607 119.339 118.700 0.053 0.000 2.408 223 N HA 0.350 5.093 4.740 0.005 0.000 0.260 223 N C 0.017 175.576 175.510 0.082 0.000 1.242 223 N CA -0.221 52.859 53.050 0.050 0.000 0.959 223 N CB 0.767 39.276 38.487 0.037 0.000 1.201 223 N HN 0.717 nan 8.380 nan 0.000 0.511 224 S N -0.734 115.009 115.700 0.070 0.000 2.383 224 S HA -0.208 4.264 4.470 0.005 0.000 0.229 224 S C 1.155 175.841 174.600 0.144 0.000 1.030 224 S CA 1.231 59.496 58.200 0.108 0.000 1.002 224 S CB -0.523 62.718 63.200 0.069 0.000 0.829 224 S HN 0.760 nan 8.310 nan 0.000 0.467 225 D N 0.730 121.184 120.400 0.090 0.000 2.097 225 D HA -0.147 4.496 4.640 0.005 0.000 0.195 225 D C 1.841 178.184 176.300 0.070 0.000 0.989 225 D CA 0.977 55.018 54.000 0.069 0.000 0.827 225 D CB 0.033 40.858 40.800 0.041 0.000 0.966 225 D HN 0.228 nan 8.370 nan 0.000 0.456 226 E N 0.107 120.357 120.200 0.083 0.000 2.085 226 E HA -0.168 4.184 4.350 0.005 0.000 0.194 226 E C 1.992 178.644 176.600 0.087 0.000 0.994 226 E CA 0.432 56.876 56.400 0.073 0.000 0.801 226 E CB -0.694 29.055 29.700 0.082 0.000 0.743 226 E HN 0.384 nan 8.360 nan 0.000 0.453 227 F N 2.197 122.156 119.950 0.014 0.000 2.102 227 F HA -0.160 4.368 4.527 0.002 0.000 0.298 227 F C 2.091 177.901 175.800 0.017 0.000 1.105 227 F CA 1.623 59.634 58.000 0.018 0.000 1.239 227 F CB -0.084 38.928 39.000 0.020 0.000 0.991 227 F HN -0.002 nan 8.300 nan 0.000 0.474 228 E N -0.244 119.961 120.200 0.008 0.000 2.153 228 E HA -0.244 4.109 4.350 0.005 0.000 0.194 228 E C 2.352 178.869 176.600 -0.140 0.000 0.988 228 E CA 0.951 57.301 56.400 -0.083 0.000 0.811 228 E CB -0.280 29.449 29.700 0.048 0.000 0.746 228 E HN 0.401 nan 8.360 nan 0.000 0.466 229 R N 0.716 121.161 120.500 -0.090 0.000 2.075 229 R HA -0.129 4.214 4.340 0.005 0.000 0.232 229 R C 2.207 178.434 176.300 -0.122 0.000 1.126 229 R CA 0.993 57.046 56.100 -0.078 0.000 0.963 229 R CB 0.021 30.299 30.300 -0.036 0.000 0.858 229 R HN 0.103 nan 8.270 nan 0.000 0.435 230 I N 1.277 121.741 120.570 -0.176 0.000 2.252 230 I HA -0.262 3.911 4.170 0.005 0.000 0.245 230 I C 2.532 178.506 176.117 -0.238 0.000 1.102 230 I CA 1.324 62.511 61.300 -0.187 0.000 1.385 230 I CB -1.313 36.567 38.000 -0.199 0.000 1.064 230 I HN 0.427 nan 8.210 nan 0.000 0.414 231 Q N 1.023 120.598 119.800 -0.376 0.000 2.096 231 Q HA -0.184 4.159 4.340 0.005 0.000 0.204 231 Q C 2.197 178.102 176.000 -0.159 0.000 0.982 231 Q CA 2.157 57.769 55.803 -0.319 0.000 0.850 231 Q CB -0.283 28.188 28.738 -0.445 0.000 0.901 231 Q HN 0.501 nan 8.270 nan 0.000 0.422 232 G N 0.800 109.520 108.800 -0.135 0.000 2.421 232 G HA2 -0.254 3.709 3.960 0.005 0.000 0.216 232 G HA3 -0.254 3.709 3.960 0.005 0.000 0.216 232 G C 1.415 176.270 174.900 -0.076 0.000 1.171 232 G CA 0.924 45.978 45.100 -0.078 0.000 0.775 232 G HN 0.302 nan 8.290 nan 0.000 0.543 233 M N -0.007 119.538 119.600 -0.093 0.000 2.080 233 M HA -0.058 4.425 4.480 0.005 0.000 0.260 233 M C 2.828 179.057 176.300 -0.119 0.000 1.068 233 M CA 1.391 56.636 55.300 -0.093 0.000 1.109 233 M CB -0.297 32.248 32.600 -0.093 0.000 1.342 233 M HN 0.153 nan 8.290 nan 0.000 0.405 234 R N -0.391 120.027 120.500 -0.138 0.000 2.091 234 R HA -0.173 4.169 4.340 0.005 0.000 0.238 234 R C 2.289 178.491 176.300 -0.164 0.000 1.136 234 R CA 1.567 57.550 56.100 -0.196 0.000 0.959 234 R CB -0.566 29.642 30.300 -0.153 0.000 0.856 234 R HN 0.376 nan 8.270 nan 0.000 0.437 235 R N 0.880 121.358 120.500 -0.037 0.000 2.096 235 R HA -0.129 4.214 4.340 0.005 0.000 0.235 235 R C 2.219 178.521 176.300 0.002 0.000 1.127 235 R CA 1.489 57.616 56.100 0.045 0.000 0.968 235 R CB -0.251 30.066 30.300 0.028 0.000 0.861 235 R HN 0.254 nan 8.270 nan 0.000 0.440 236 A N 0.163 122.957 122.820 -0.043 0.000 1.940 236 A HA -0.123 4.199 4.320 0.005 0.000 0.219 236 A C 2.225 179.773 177.584 -0.059 0.000 1.176 236 A CA 1.721 53.736 52.037 -0.037 0.000 0.631 236 A CB -0.500 18.473 19.000 -0.045 0.000 0.814 236 A HN 0.235 nan 8.150 nan 0.000 0.446 237 V N -1.689 118.136 119.914 -0.148 0.000 2.307 237 V HA -0.280 3.843 4.120 0.005 0.000 0.245 237 V C 2.290 178.240 176.094 -0.241 0.000 1.045 237 V CA 1.836 64.007 62.300 -0.215 0.000 1.024 237 V CB -1.127 30.493 31.823 -0.338 0.000 0.651 237 V HN 0.697 nan 8.190 nan 0.000 0.449 238 Y N 0.012 120.132 120.300 -0.301 0.000 2.403 238 Y HA -0.171 4.383 4.550 0.006 0.000 0.291 238 Y C 2.076 177.860 175.900 -0.194 0.000 1.143 238 Y CA 0.874 58.650 58.100 -0.540 0.000 1.257 238 Y CB 0.060 38.273 38.460 -0.411 0.000 0.984 238 Y HN 0.313 nan 8.280 nan 0.000 0.550 239 D N -0.601 119.849 120.400 0.083 0.000 2.349 239 D HA 0.010 4.653 4.640 0.005 0.000 0.214 239 D C 0.632 177.009 176.300 0.128 0.000 1.063 239 D CA 0.234 54.299 54.000 0.109 0.000 0.847 239 D CB 0.034 40.877 40.800 0.070 0.000 0.933 239 D HN 0.146 nan 8.370 nan 0.000 0.513 240 S N -0.679 115.108 115.700 0.145 0.000 2.652 240 S HA 0.243 4.716 4.470 0.005 0.000 0.270 240 S C 1.240 175.968 174.600 0.213 0.000 1.243 240 S CA -0.615 57.680 58.200 0.158 0.000 0.999 240 S CB 2.372 65.645 63.200 0.122 0.000 0.973 240 S HN -0.121 nan 8.310 nan 0.000 0.544 241 E N 0.548 120.856 120.200 0.180 0.000 2.072 241 E HA -0.131 4.222 4.350 0.005 0.000 0.191 241 E C 1.118 177.837 176.600 0.198 0.000 0.985 241 E CA 1.417 57.917 56.400 0.166 0.000 0.801 241 E CB -0.103 29.683 29.700 0.145 0.000 0.750 241 E HN 0.706 nan 8.360 nan 0.000 0.452 242 D N -0.520 120.024 120.400 0.239 0.000 2.158 242 D HA -0.200 4.443 4.640 0.005 0.000 0.197 242 D C 1.561 178.081 176.300 0.367 0.000 0.995 242 D CA 0.861 55.069 54.000 0.347 0.000 0.846 242 D CB -0.245 40.726 40.800 0.285 0.000 0.941 242 D HN 0.227 nan 8.370 nan 0.000 0.456 243 Y N 1.197 121.598 120.300 0.169 0.000 2.145 243 Y HA -0.230 4.324 4.550 0.007 0.000 0.286 243 Y C 2.324 178.328 175.900 0.173 0.000 1.145 243 Y CA 1.571 59.768 58.100 0.161 0.000 1.148 243 Y CB -0.303 38.241 38.460 0.139 0.000 0.981 243 Y HN -0.140 nan 8.280 nan 0.000 0.507 244 Q N 0.506 120.346 119.800 0.067 0.000 2.084 244 Q HA -0.199 4.144 4.340 0.005 0.000 0.202 244 Q C 2.235 178.218 176.000 -0.028 0.000 0.978 244 Q CA 2.019 57.809 55.803 -0.022 0.000 0.844 244 Q CB -0.425 28.351 28.738 0.063 0.000 0.898 244 Q HN 0.586 nan 8.270 nan 0.000 0.426 245 E N -0.968 119.254 120.200 0.038 0.000 2.118 245 E HA -0.118 4.235 4.350 0.005 0.000 0.195 245 E C 1.759 178.345 176.600 -0.024 0.000 0.992 245 E CA 1.637 58.033 56.400 -0.007 0.000 0.804 245 E CB -0.794 28.890 29.700 -0.027 0.000 0.741 245 E HN 0.391 nan 8.360 nan 0.000 0.458 246 G N 0.134 108.996 108.800 0.103 0.000 2.404 246 G HA2 -0.224 3.739 3.960 0.005 0.000 0.215 246 G HA3 -0.224 3.739 3.960 0.005 0.000 0.215 246 G C 1.422 176.344 174.900 0.037 0.000 1.174 246 G CA 1.180 46.378 45.100 0.163 0.000 0.780 246 G HN 0.173 nan 8.290 nan 0.000 0.537 247 M N 1.052 120.595 119.600 -0.096 0.000 2.080 247 M HA -0.039 4.444 4.480 0.005 0.000 0.260 247 M C 2.111 178.433 176.300 0.038 0.000 1.068 247 M CA 0.758 56.023 55.300 -0.059 0.000 1.109 247 M CB -1.711 30.785 32.600 -0.173 0.000 1.342 247 M HN 0.343 nan 8.290 nan 0.000 0.405 248 N N 0.142 118.838 118.700 -0.006 0.000 2.000 248 N HA -0.179 4.564 4.740 0.005 0.000 0.198 248 N C 1.708 177.226 175.510 0.013 0.000 1.057 248 N CA 1.556 54.605 53.050 -0.002 0.000 0.858 248 N CB -0.246 38.227 38.487 -0.023 0.000 1.057 248 N HN 0.382 nan 8.380 nan 0.000 0.423 249 A N 0.966 123.788 122.820 0.002 0.000 1.927 249 A HA -0.240 4.082 4.320 0.005 0.000 0.220 249 A C 2.018 179.643 177.584 0.067 0.000 1.185 249 A CA 1.428 53.465 52.037 0.001 0.000 0.639 249 A CB -1.182 17.787 19.000 -0.051 0.000 0.820 249 A HN 0.451 nan 8.150 nan 0.000 0.451 250 F N -0.442 119.484 119.950 -0.040 0.000 2.069 250 F HA -0.209 4.322 4.527 0.006 0.000 0.298 250 F C 2.075 177.853 175.800 -0.037 0.000 1.113 250 F CA 1.723 59.705 58.000 -0.029 0.000 1.214 250 F CB -0.145 38.849 39.000 -0.010 0.000 0.978 250 F HN 0.210 nan 8.300 nan 0.000 0.474 251 L N 0.470 121.691 121.223 -0.004 0.000 1.976 251 L HA -0.251 4.091 4.340 0.005 0.000 0.209 251 L C 2.118 178.914 176.870 -0.123 0.000 1.071 251 L CA 1.861 56.645 54.840 -0.092 0.000 0.746 251 L CB -0.640 41.410 42.059 -0.014 0.000 0.890 251 L HN 0.081 nan 8.230 nan 0.000 0.432 252 E N -0.252 119.904 120.200 -0.073 0.000 2.515 252 E HA -0.168 4.184 4.350 0.005 0.000 0.201 252 E C 0.030 176.577 176.600 -0.089 0.000 1.071 252 E CA -0.046 56.311 56.400 -0.071 0.000 0.880 252 E CB 0.099 29.770 29.700 -0.048 0.000 0.828 252 E HN 0.096 nan 8.360 nan 0.000 0.540 253 K N 1.017 121.338 120.400 -0.132 0.000 3.540 253 K HA -0.240 4.082 4.320 0.005 0.000 0.274 253 K C -0.780 175.772 176.600 -0.080 0.000 0.890 253 K CA 0.812 57.014 56.287 -0.142 0.000 0.701 253 K CB -1.054 31.338 32.500 -0.180 0.000 1.523 253 K HN 0.343 nan 8.250 nan 0.000 0.450 254 R N -1.095 119.374 120.500 -0.051 0.000 2.799 254 R HA 0.482 4.824 4.340 0.005 0.000 0.270 254 R C -0.955 175.327 176.300 -0.029 0.000 1.010 254 R CA -1.388 54.688 56.100 -0.040 0.000 0.916 254 R CB 1.030 31.301 30.300 -0.048 0.000 1.228 254 R HN -0.057 nan 8.270 nan 0.000 0.469 255 K N 1.929 122.307 120.400 -0.037 0.000 2.379 255 K HA 0.208 4.531 4.320 0.005 0.000 0.284 255 K C -2.004 174.523 176.600 -0.121 0.000 1.044 255 K CA -1.375 54.884 56.287 -0.047 0.000 0.974 255 K CB 0.492 32.973 32.500 -0.032 0.000 0.962 255 K HN 0.426 nan 8.250 nan 0.000 0.474 256 P HA 0.021 nan 4.420 nan 0.000 0.276 256 P C -1.124 175.865 177.300 -0.518 0.000 1.244 256 P CA -0.453 62.370 63.100 -0.461 0.000 0.801 256 P CB 0.563 31.741 31.700 -0.869 0.000 1.006 257 N N 1.885 120.286 118.700 -0.499 0.000 2.706 257 N HA 0.189 4.932 4.740 0.005 0.000 0.240 257 N C -1.177 174.159 175.510 -0.291 0.000 1.039 257 N CA -0.406 52.467 53.050 -0.296 0.000 0.888 257 N CB 0.113 38.517 38.487 -0.137 0.000 1.128 257 N HN 0.157 nan 8.380 nan 0.000 0.512 258 F N 1.548 121.509 119.950 0.018 0.000 2.399 258 F HA 0.145 4.676 4.527 0.007 0.000 0.342 258 F C 1.661 177.475 175.800 0.022 0.000 1.106 258 F CA -0.643 57.368 58.000 0.019 0.000 1.196 258 F CB 1.508 40.511 39.000 0.006 0.000 1.163 258 F HN 0.271 nan 8.300 nan 0.000 0.547 259 V N -0.512 119.553 119.914 0.252 0.000 3.502 259 V HA 0.493 4.616 4.120 0.005 0.000 0.288 259 V C 0.899 177.060 176.094 0.112 0.000 1.461 259 V CA 0.252 62.659 62.300 0.179 0.000 1.029 259 V CB 0.241 32.180 31.823 0.194 0.000 0.843 259 V HN 1.177 nan 8.190 nan 0.000 0.438 260 G N 0.319 109.138 108.800 0.032 0.000 2.131 260 G HA2 -0.185 3.778 3.960 0.005 0.000 0.223 260 G HA3 -0.185 3.778 3.960 0.005 0.000 0.223 260 G C -0.172 174.447 174.900 -0.468 0.000 0.990 260 G CA 0.522 45.498 45.100 -0.208 0.000 0.671 260 G HN 0.869 nan 8.290 nan 0.000 0.521 261 H N 0.000 119.102 119.070 0.053 0.000 2.539 261 H HA 0.000 4.559 4.556 0.006 0.000 0.296 261 H CA 0.000 56.077 56.048 0.048 0.000 1.023 261 H CB 0.000 29.787 29.762 0.041 0.000 1.292 261 H HN 0.000 nan 8.280 nan 0.000 0.496