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 2evo_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIKTPEDIEK MRVAGRLAAE VLEMIEPYVK PGVSTGELDR ICNDYIVNEQ DATA SEQUENCE HAVSACLGYH GYPKSVCISI NEVVCHGIPD DAKLLKDGDI VNIDVTVIKD DATA SEQUENCE GFHGDTSKMF IVGKPTIMGE RLCRITQESL YLALRMVKPG INLREIGAAI DATA SEQUENCE QKFVEAEGFS VVREYCGHGI GRGFHEEPQV LHYDSRETNV VLKPGMTFTI DATA SEQUENCE EPMVNAGKKE IRTMKDGWTV KTKDRSLSAQ YEHTIVVTDN GCEILTLRKD DATA SEQUENCE DTIPAIISHD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.656 174.600 0.093 0.000 1.055 4 S CA 0.000 58.250 58.200 0.083 0.000 1.107 4 S CB 0.000 63.252 63.200 0.086 0.000 0.593 5 I N 1.401 122.020 120.570 0.081 0.000 2.339 5 I HA 0.518 4.688 4.170 -0.000 0.000 0.290 5 I C -0.045 176.120 176.117 0.080 0.000 0.994 5 I CA -0.510 60.836 61.300 0.076 0.000 1.191 5 I CB 1.190 39.225 38.000 0.057 0.000 1.343 5 I HN 0.638 nan 8.210 nan 0.000 0.458 6 K N 3.814 124.262 120.400 0.081 0.000 2.237 6 K HA 0.326 4.646 4.320 -0.000 0.000 0.270 6 K C 0.541 177.164 176.600 0.038 0.000 1.015 6 K CA -0.233 56.100 56.287 0.076 0.000 0.949 6 K CB 0.672 33.210 32.500 0.063 0.000 0.976 6 K HN 0.756 nan 8.250 nan 0.000 0.472 7 T N -0.798 113.775 114.554 0.031 0.000 2.874 7 T HA 0.261 4.611 4.350 -0.000 0.000 0.281 7 T C -1.579 173.106 174.700 -0.026 0.000 0.994 7 T CA -1.630 60.476 62.100 0.010 0.000 1.015 7 T CB 1.014 69.894 68.868 0.020 0.000 1.028 7 T HN 0.337 nan 8.240 nan 0.000 0.523 8 P HA -0.098 nan 4.420 nan 0.000 0.219 8 P C 0.906 178.161 177.300 -0.075 0.000 1.146 8 P CA 1.148 64.220 63.100 -0.046 0.000 0.808 8 P CB 0.168 31.849 31.700 -0.031 0.000 0.779 9 E N 0.232 120.392 120.200 -0.066 0.000 2.072 9 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 9 E C 1.883 178.367 176.600 -0.195 0.000 0.985 9 E CA 1.181 57.528 56.400 -0.088 0.000 0.801 9 E CB -0.863 28.814 29.700 -0.039 0.000 0.750 9 E HN 0.289 nan 8.360 nan 0.000 0.452 10 D N 0.266 120.535 120.400 -0.219 0.000 2.117 10 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 10 D C 2.038 177.998 176.300 -0.568 0.000 0.987 10 D CA 0.843 54.522 54.000 -0.534 0.000 0.829 10 D CB -0.211 40.474 40.800 -0.192 0.000 0.961 10 D HN 0.213 nan 8.370 nan 0.000 0.460 11 I N 1.093 121.502 120.570 -0.269 0.000 2.286 11 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 11 I C 2.434 178.431 176.117 -0.199 0.000 1.115 11 I CA 0.929 62.113 61.300 -0.193 0.000 1.392 11 I CB -0.127 37.808 38.000 -0.107 0.000 1.065 11 I HN -0.102 nan 8.210 nan 0.000 0.418 12 E N 1.335 121.420 120.200 -0.192 0.000 2.072 12 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 12 E C 2.124 178.617 176.600 -0.177 0.000 0.985 12 E CA 1.207 57.518 56.400 -0.149 0.000 0.801 12 E CB -0.021 29.611 29.700 -0.113 0.000 0.750 12 E HN 0.479 nan 8.360 nan 0.000 0.452 13 K N -0.224 119.998 120.400 -0.297 0.000 2.148 13 K HA -0.003 4.317 4.320 -0.000 0.000 0.204 13 K C 2.216 178.685 176.600 -0.218 0.000 1.050 13 K CA 0.971 57.090 56.287 -0.282 0.000 0.942 13 K CB -0.090 32.124 32.500 -0.476 0.000 0.724 13 K HN 0.133 nan 8.250 nan 0.000 0.446 14 M N 0.147 119.570 119.600 -0.296 0.000 2.319 14 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 14 M C 1.987 178.252 176.300 -0.059 0.000 1.068 14 M CA 1.209 56.446 55.300 -0.105 0.000 1.118 14 M CB -0.048 32.501 32.600 -0.086 0.000 1.395 14 M HN 0.074 nan 8.290 nan 0.000 0.435 15 R N -0.244 120.205 120.500 -0.085 0.000 2.075 15 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 15 R C 2.158 178.437 176.300 -0.035 0.000 1.126 15 R CA 1.243 57.308 56.100 -0.058 0.000 0.963 15 R CB -0.555 29.706 30.300 -0.065 0.000 0.858 15 R HN 0.234 nan 8.270 nan 0.000 0.435 16 V N 1.059 120.950 119.914 -0.038 0.000 2.295 16 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 16 V C 2.475 178.569 176.094 0.000 0.000 1.049 16 V CA 2.004 64.294 62.300 -0.017 0.000 1.024 16 V CB -0.719 31.094 31.823 -0.018 0.000 0.648 16 V HN 0.392 nan 8.190 nan 0.000 0.447 17 A N 0.522 123.348 122.820 0.010 0.000 1.898 17 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 17 A C 2.421 180.019 177.584 0.025 0.000 1.181 17 A CA 1.886 53.937 52.037 0.023 0.000 0.620 17 A CB -1.226 17.808 19.000 0.057 0.000 0.819 17 A HN 0.525 nan 8.150 nan 0.000 0.442 18 G N -0.491 108.324 108.800 0.025 0.000 2.422 18 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 18 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 18 G C 1.698 176.620 174.900 0.037 0.000 1.146 18 G CA 1.263 46.383 45.100 0.033 0.000 0.769 18 G HN 0.520 nan 8.290 nan 0.000 0.547 19 R N 0.418 120.931 120.500 0.022 0.000 2.073 19 R HA 0.073 4.413 4.340 -0.000 0.000 0.234 19 R C 2.563 178.892 176.300 0.049 0.000 1.134 19 R CA 1.188 57.305 56.100 0.028 0.000 0.952 19 R CB -0.771 29.537 30.300 0.013 0.000 0.850 19 R HN 0.399 nan 8.270 nan 0.000 0.433 20 L N -0.231 121.018 121.223 0.042 0.000 2.046 20 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 20 L C 2.543 179.462 176.870 0.082 0.000 1.077 20 L CA 1.407 56.280 54.840 0.056 0.000 0.747 20 L CB -0.768 41.303 42.059 0.020 0.000 0.896 20 L HN 0.345 nan 8.230 nan 0.000 0.432 21 A N 0.199 123.056 122.820 0.062 0.000 1.908 21 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 21 A C 2.536 180.176 177.584 0.093 0.000 1.181 21 A CA 1.947 54.026 52.037 0.070 0.000 0.627 21 A CB -0.735 18.299 19.000 0.056 0.000 0.818 21 A HN 0.418 nan 8.150 nan 0.000 0.445 22 A N -0.254 122.624 122.820 0.096 0.000 1.930 22 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 22 A C 1.873 179.517 177.584 0.100 0.000 1.175 22 A CA 1.546 53.648 52.037 0.107 0.000 0.627 22 A CB -0.517 18.546 19.000 0.104 0.000 0.815 22 A HN 0.646 nan 8.150 nan 0.000 0.443 23 E N -0.286 119.979 120.200 0.108 0.000 2.268 23 E HA -0.076 4.274 4.350 -0.000 0.000 0.195 23 E C 1.814 178.483 176.600 0.116 0.000 0.995 23 E CA 0.890 57.363 56.400 0.123 0.000 0.836 23 E CB -0.187 29.616 29.700 0.173 0.000 0.763 23 E HN 0.423 nan 8.360 nan 0.000 0.491 24 V N 1.367 121.368 119.914 0.146 0.000 2.358 24 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 24 V C 2.208 178.325 176.094 0.038 0.000 1.047 24 V CA 1.375 63.741 62.300 0.109 0.000 1.035 24 V CB -0.320 31.591 31.823 0.147 0.000 0.658 24 V HN 0.285 nan 8.190 nan 0.000 0.452 25 L N -0.437 120.841 121.223 0.092 0.000 2.056 25 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 25 L C 2.560 179.508 176.870 0.130 0.000 1.078 25 L CA 1.555 56.490 54.840 0.159 0.000 0.749 25 L CB -0.605 41.551 42.059 0.162 0.000 0.901 25 L HN 0.385 nan 8.230 nan 0.000 0.433 26 E N -0.386 119.850 120.200 0.060 0.000 2.150 26 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 26 E C 2.169 178.723 176.600 -0.076 0.000 0.985 26 E CA 0.938 57.349 56.400 0.019 0.000 0.814 26 E CB -0.062 29.647 29.700 0.016 0.000 0.752 26 E HN 0.383 nan 8.360 nan 0.000 0.466 27 M N 0.803 120.311 119.600 -0.154 0.000 2.160 27 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 27 M C 2.165 178.291 176.300 -0.290 0.000 1.073 27 M CA 1.167 56.283 55.300 -0.306 0.000 1.142 27 M CB -0.186 32.019 32.600 -0.658 0.000 1.358 27 M HN 0.121 nan 8.290 nan 0.000 0.422 28 I N 1.217 121.677 120.570 -0.183 0.000 2.546 28 I HA -0.176 3.994 4.170 -0.000 0.000 0.255 28 I C 2.112 178.039 176.117 -0.317 0.000 1.163 28 I CA 1.188 62.397 61.300 -0.152 0.000 1.457 28 I CB -0.532 37.398 38.000 -0.117 0.000 1.092 28 I HN 0.443 nan 8.210 nan 0.000 0.434 29 E N 0.961 121.025 120.200 -0.227 0.000 2.095 29 E HA -0.274 4.076 4.350 -0.000 0.000 0.212 29 E C -0.626 175.823 176.600 -0.252 0.000 1.044 29 E CA 2.453 58.770 56.400 -0.138 0.000 0.857 29 E CB -0.981 28.813 29.700 0.156 0.000 0.764 29 E HN 0.334 nan 8.360 nan 0.000 0.462 30 P HA -0.138 nan 4.420 nan 0.000 0.221 30 P C 0.175 177.298 177.300 -0.296 0.000 1.145 30 P CA 1.151 64.027 63.100 -0.372 0.000 0.795 30 P CB -0.047 31.343 31.700 -0.517 0.000 0.775 31 Y N -2.077 118.144 120.300 -0.132 0.000 2.482 31 Y HA 0.086 4.636 4.550 0.000 0.000 0.270 31 Y C 1.102 176.903 175.900 -0.165 0.000 1.152 31 Y CA -0.634 57.386 58.100 -0.133 0.000 1.292 31 Y CB -0.949 37.431 38.460 -0.134 0.000 1.070 31 Y HN -0.304 nan 8.280 nan 0.000 0.528 32 V N 4.217 124.047 119.914 -0.141 0.000 2.229 32 V HA 0.088 4.208 4.120 -0.000 0.000 0.245 32 V C 0.063 176.108 176.094 -0.081 0.000 1.243 32 V CA -0.281 61.901 62.300 -0.197 0.000 1.176 32 V CB -1.547 29.986 31.823 -0.483 0.000 1.323 32 V HN 0.262 nan 8.190 nan 0.000 0.499 33 K N 3.605 123.986 120.400 -0.032 0.000 2.433 33 K HA 0.752 5.071 4.320 -0.000 0.000 0.252 33 K C -3.200 173.396 176.600 -0.006 0.000 1.015 33 K CA -2.562 53.720 56.287 -0.008 0.000 0.860 33 K CB 1.340 33.845 32.500 0.009 0.000 1.359 33 K HN -0.003 nan 8.250 nan 0.000 0.452 34 P HA -0.015 nan 4.420 nan 0.000 0.265 34 P C 0.528 177.826 177.300 -0.003 0.000 1.193 34 P CA 1.338 64.438 63.100 -0.000 0.000 0.765 34 P CB 0.526 32.228 31.700 0.004 0.000 0.823 35 G N 1.257 110.054 108.800 -0.006 0.000 2.258 35 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.233 35 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.233 35 G C 0.179 175.071 174.900 -0.014 0.000 1.006 35 G CA 0.011 45.106 45.100 -0.008 0.000 0.620 35 G HN 0.672 nan 8.290 nan 0.000 0.511 36 V N 2.436 122.340 119.914 -0.016 0.000 2.732 36 V HA 0.657 4.777 4.120 -0.000 0.000 0.297 36 V C 0.993 177.071 176.094 -0.026 0.000 1.060 36 V CA 0.583 62.868 62.300 -0.025 0.000 1.038 36 V CB 1.588 33.395 31.823 -0.027 0.000 1.003 36 V HN 1.313 nan 8.190 nan 0.000 0.481 37 S N 3.031 118.714 115.700 -0.029 0.000 2.616 37 S HA 0.241 4.711 4.470 -0.000 0.000 0.277 37 S C 1.166 175.750 174.600 -0.027 0.000 1.234 37 S CA 0.129 58.314 58.200 -0.025 0.000 1.028 37 S CB 1.417 64.603 63.200 -0.024 0.000 0.988 37 S HN 1.076 nan 8.310 nan 0.000 0.522 38 T N -0.542 114.000 114.554 -0.020 0.000 2.962 38 T HA 0.060 4.410 4.350 -0.000 0.000 0.270 38 T C 1.889 176.579 174.700 -0.017 0.000 1.088 38 T CA 0.966 63.056 62.100 -0.017 0.000 1.127 38 T CB -1.085 67.781 68.868 -0.003 0.000 0.883 38 T HN 0.824 nan 8.240 nan 0.000 0.493 39 G N 1.192 109.980 108.800 -0.019 0.000 2.408 39 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.217 39 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.217 39 G C 1.522 176.406 174.900 -0.027 0.000 1.150 39 G CA 0.866 45.952 45.100 -0.022 0.000 0.776 39 G HN 0.555 nan 8.290 nan 0.000 0.542 40 E N 0.578 120.757 120.200 -0.035 0.000 2.072 40 E HA 0.009 4.359 4.350 -0.000 0.000 0.191 40 E C 2.513 179.083 176.600 -0.051 0.000 0.985 40 E CA 0.579 56.950 56.400 -0.048 0.000 0.801 40 E CB -0.472 29.192 29.700 -0.059 0.000 0.750 40 E HN 0.411 nan 8.360 nan 0.000 0.452 41 L N 0.463 121.659 121.223 -0.044 0.000 2.079 41 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 41 L C 2.250 179.108 176.870 -0.019 0.000 1.081 41 L CA 1.781 56.597 54.840 -0.041 0.000 0.752 41 L CB -0.512 41.514 42.059 -0.055 0.000 0.896 41 L HN 0.255 nan 8.230 nan 0.000 0.433 42 D N -0.040 120.354 120.400 -0.009 0.000 2.117 42 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 42 D C 2.337 178.642 176.300 0.010 0.000 0.987 42 D CA 1.220 55.226 54.000 0.011 0.000 0.829 42 D CB 0.143 40.951 40.800 0.013 0.000 0.961 42 D HN 0.076 nan 8.370 nan 0.000 0.460 43 R N -0.206 120.289 120.500 -0.007 0.000 2.081 43 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 43 R C 2.525 178.824 176.300 -0.002 0.000 1.131 43 R CA 1.086 57.181 56.100 -0.008 0.000 0.960 43 R CB -0.303 29.983 30.300 -0.023 0.000 0.856 43 R HN 0.354 nan 8.270 nan 0.000 0.436 44 I N 0.084 120.643 120.570 -0.018 0.000 2.163 44 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 44 I C 2.445 178.592 176.117 0.051 0.000 1.085 44 I CA 1.123 62.414 61.300 -0.014 0.000 1.347 44 I CB -0.380 37.582 38.000 -0.063 0.000 1.044 44 I HN 0.265 nan 8.210 nan 0.000 0.408 45 C N 0.312 119.641 119.300 0.049 0.000 2.432 45 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 45 C C 2.746 177.804 174.990 0.114 0.000 1.249 45 C CA 1.158 60.228 59.018 0.088 0.000 1.725 45 C CB -1.483 26.295 27.740 0.064 0.000 2.028 45 C HN 0.573 nan 8.230 nan 0.000 0.477 46 N N 0.831 119.573 118.700 0.069 0.000 2.084 46 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 46 N C 1.149 176.689 175.510 0.049 0.000 1.030 46 N CA 1.656 54.738 53.050 0.053 0.000 0.849 46 N CB -0.322 38.185 38.487 0.033 0.000 1.012 46 N HN 0.457 nan 8.380 nan 0.000 0.423 47 D N -0.193 120.238 120.400 0.052 0.000 2.123 47 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 47 D C 1.645 177.979 176.300 0.057 0.000 0.992 47 D CA 0.836 54.861 54.000 0.041 0.000 0.833 47 D CB -0.531 40.291 40.800 0.037 0.000 0.954 47 D HN 0.394 nan 8.370 nan 0.000 0.455 48 Y N 1.185 121.470 120.300 -0.026 0.000 2.200 48 Y HA -0.110 4.440 4.550 -0.000 0.000 0.290 48 Y C 2.229 178.098 175.900 -0.051 0.000 1.137 48 Y CA 1.086 59.167 58.100 -0.031 0.000 1.163 48 Y CB -0.315 38.145 38.460 -0.001 0.000 0.988 48 Y HN -0.089 nan 8.280 nan 0.000 0.518 49 I N -1.304 119.272 120.570 0.011 0.000 2.179 49 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 49 I C 2.123 178.163 176.117 -0.128 0.000 1.088 49 I CA 1.395 62.653 61.300 -0.070 0.000 1.357 49 I CB -0.527 37.480 38.000 0.011 0.000 1.051 49 I HN 0.063 nan 8.210 nan 0.000 0.409 50 V N 0.940 120.806 119.914 -0.080 0.000 2.346 50 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 50 V C 2.005 178.029 176.094 -0.115 0.000 1.037 50 V CA 1.708 63.970 62.300 -0.063 0.000 1.029 50 V CB -0.703 31.110 31.823 -0.016 0.000 0.663 50 V HN 0.419 nan 8.190 nan 0.000 0.454 51 N N -0.304 118.307 118.700 -0.147 0.000 2.290 51 N HA -0.060 4.680 4.740 -0.000 0.000 0.179 51 N C 1.781 177.028 175.510 -0.438 0.000 1.016 51 N CA 0.885 53.823 53.050 -0.187 0.000 0.871 51 N CB 0.002 38.440 38.487 -0.082 0.000 0.987 51 N HN 0.457 nan 8.380 nan 0.000 0.431 52 E N 1.042 120.945 120.200 -0.494 0.000 2.099 52 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 52 E C 1.698 177.874 176.600 -0.707 0.000 0.962 52 E CA 0.575 56.612 56.400 -0.604 0.000 0.826 52 E CB -0.169 29.114 29.700 -0.695 0.000 0.788 52 E HN 0.431 nan 8.360 nan 0.000 0.461 53 Q N 0.027 119.447 119.800 -0.633 0.000 2.389 53 Q HA 0.002 4.342 4.340 -0.000 0.000 0.204 53 Q C -0.371 175.504 176.000 -0.210 0.000 0.944 53 Q CA 0.174 55.747 55.803 -0.384 0.000 0.908 53 Q CB 0.123 28.686 28.738 -0.291 0.000 1.002 53 Q HN 0.323 nan 8.270 nan 0.000 0.493 54 H N -1.362 117.635 119.070 -0.121 0.000 2.770 54 H HA -0.167 4.389 4.556 -0.000 0.000 0.309 54 H C -0.177 175.112 175.328 -0.065 0.000 1.206 54 H CA 0.846 56.847 56.048 -0.077 0.000 1.147 54 H CB -1.720 28.004 29.762 -0.062 0.000 1.422 54 H HN 0.442 nan 8.280 nan 0.000 0.420 55 A N -0.701 122.115 122.820 -0.007 0.000 2.793 55 A HA 0.888 5.208 4.320 -0.000 0.000 0.236 55 A C -0.195 177.371 177.584 -0.029 0.000 1.242 55 A CA 0.070 52.094 52.037 -0.021 0.000 0.885 55 A CB 2.337 21.312 19.000 -0.043 0.000 1.436 55 A HN 0.301 nan 8.150 nan 0.000 0.483 56 V N -0.769 119.116 119.914 -0.048 0.000 3.087 56 V HA 0.608 4.728 4.120 -0.000 0.000 0.306 56 V C -0.180 175.878 176.094 -0.061 0.000 1.187 56 V CA -0.025 62.250 62.300 -0.041 0.000 0.999 56 V CB 2.182 33.985 31.823 -0.034 0.000 1.049 56 V HN 1.342 nan 8.190 nan 0.000 0.431 57 S N 3.825 119.507 115.700 -0.030 0.000 2.528 57 S HA 0.522 4.992 4.470 -0.000 0.000 0.277 57 S C 1.124 175.695 174.600 -0.048 0.000 1.297 57 S CA 0.293 58.473 58.200 -0.033 0.000 1.052 57 S CB 1.372 64.585 63.200 0.021 0.000 0.917 57 S HN 1.504 nan 8.310 nan 0.000 0.492 58 A N 3.942 126.679 122.820 -0.139 0.000 2.123 58 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 58 A C 2.075 179.682 177.584 0.037 0.000 1.152 58 A CA 0.641 52.584 52.037 -0.157 0.000 0.728 58 A CB -0.929 17.787 19.000 -0.473 0.000 0.814 58 A HN 0.946 nan 8.150 nan 0.000 0.464 59 C N -1.112 118.229 119.300 0.067 0.000 2.466 59 C HA 0.097 4.557 4.460 -0.000 0.000 0.278 59 C C 1.215 176.394 174.990 0.314 0.000 1.288 59 C CA -0.341 58.797 59.018 0.200 0.000 1.722 59 C CB -1.517 26.269 27.740 0.075 0.000 2.017 59 C HN 0.566 nan 8.230 nan 0.000 0.488 60 L N 1.904 123.264 121.223 0.229 0.000 2.654 60 L HA 0.384 4.724 4.340 -0.000 0.000 0.271 60 L C 1.245 178.234 176.870 0.198 0.000 1.169 60 L CA 1.571 56.527 54.840 0.193 0.000 0.947 60 L CB -0.494 41.630 42.059 0.108 0.000 1.232 60 L HN 0.603 nan 8.230 nan 0.000 0.486 61 G N 3.288 112.206 108.800 0.196 0.000 2.199 61 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.254 61 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.254 61 G C 0.193 175.241 174.900 0.247 0.000 0.982 61 G CA 0.256 45.461 45.100 0.175 0.000 0.632 61 G HN 0.715 nan 8.290 nan 0.000 0.529 62 Y N 3.054 123.489 120.300 0.225 0.000 2.713 62 Y HA 0.342 4.892 4.550 -0.000 0.000 0.341 62 Y C 1.498 177.649 175.900 0.419 0.000 1.167 62 Y CA 0.721 59.000 58.100 0.299 0.000 1.503 62 Y CB -0.490 38.216 38.460 0.411 0.000 1.199 62 Y HN 0.471 nan 8.280 nan 0.000 0.525 63 H N 3.722 122.719 119.070 -0.121 0.000 2.822 63 H HA -0.236 4.320 4.556 -0.000 0.000 0.295 63 H C 1.440 176.956 175.328 0.314 0.000 1.151 63 H CA 1.238 57.284 56.048 -0.003 0.000 1.151 63 H CB -1.260 28.443 29.762 -0.097 0.000 1.343 63 H HN 1.134 nan 8.280 nan 0.000 0.382 64 G N -0.777 108.222 108.800 0.332 0.000 2.195 64 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.246 64 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.246 64 G C 0.090 175.180 174.900 0.317 0.000 0.984 64 G CA 0.196 45.497 45.100 0.334 0.000 0.633 64 G HN 0.551 nan 8.290 nan 0.000 0.525 65 Y N 3.552 123.914 120.300 0.103 0.000 2.802 65 Y HA 0.270 4.820 4.550 -0.000 0.000 0.333 65 Y C -0.162 175.617 175.900 -0.201 0.000 1.244 65 Y CA -0.254 57.553 58.100 -0.488 0.000 1.558 65 Y CB 0.954 38.984 38.460 -0.716 0.000 1.233 65 Y HN 0.117 nan 8.280 nan 0.000 0.547 66 P HA -0.060 nan 4.420 nan 0.000 0.231 66 P C -0.268 176.808 177.300 -0.373 0.000 1.168 66 P CA 1.132 63.979 63.100 -0.422 0.000 0.779 66 P CB 0.623 32.114 31.700 -0.350 0.000 0.844 67 K N -0.952 119.104 120.400 -0.573 0.000 2.312 67 K HA 0.409 4.729 4.320 -0.000 0.000 0.236 67 K C 1.245 177.940 176.600 0.157 0.000 1.079 67 K CA -0.682 55.515 56.287 -0.149 0.000 0.900 67 K CB 0.564 32.980 32.500 -0.139 0.000 1.297 67 K HN -0.279 nan 8.250 nan 0.000 0.498 68 S N -0.291 115.494 115.700 0.141 0.000 2.470 68 S HA 0.053 4.523 4.470 -0.000 0.000 0.222 68 S C 0.746 175.433 174.600 0.144 0.000 1.024 68 S CA -0.104 58.178 58.200 0.136 0.000 0.931 68 S CB 0.205 63.450 63.200 0.075 0.000 0.791 68 S HN 0.462 nan 8.310 nan 0.000 0.513 69 V N -2.067 117.949 119.914 0.170 0.000 3.159 69 V HA 0.651 4.771 4.120 -0.000 0.000 0.308 69 V C -1.007 175.185 176.094 0.163 0.000 1.190 69 V CA -1.394 60.978 62.300 0.121 0.000 1.037 69 V CB 1.229 33.104 31.823 0.087 0.000 1.060 69 V HN 0.059 nan 8.190 nan 0.000 0.437 70 C N 2.520 121.873 119.300 0.089 0.000 2.319 70 C HA 0.732 5.192 4.460 -0.000 0.000 0.335 70 C C 0.079 175.129 174.990 0.099 0.000 1.274 70 C CA -0.286 58.801 59.018 0.116 0.000 1.806 70 C CB -0.300 27.474 27.740 0.057 0.000 2.329 70 C HN 0.738 nan 8.230 nan 0.000 0.524 71 I N 3.372 124.004 120.570 0.104 0.000 2.420 71 I HA 0.230 4.399 4.170 -0.000 0.000 0.282 71 I C -0.212 175.937 176.117 0.054 0.000 1.019 71 I CA 0.319 61.658 61.300 0.065 0.000 1.130 71 I CB 1.100 39.128 38.000 0.047 0.000 1.262 71 I HN 0.576 nan 8.210 nan 0.000 0.454 72 S N 7.218 122.936 115.700 0.031 0.000 2.438 72 S HA 0.587 5.057 4.470 -0.000 0.000 0.316 72 S C -0.167 174.432 174.600 -0.002 0.000 1.084 72 S CA -0.480 57.726 58.200 0.009 0.000 1.107 72 S CB 0.974 64.159 63.200 -0.025 0.000 0.981 72 S HN 0.360 nan 8.310 nan 0.000 0.466 73 I N 3.817 124.389 120.570 0.003 0.000 2.359 73 I HA 0.284 4.454 4.170 -0.000 0.000 0.294 73 I C 0.711 176.822 176.117 -0.011 0.000 0.987 73 I CA -0.577 60.723 61.300 -0.001 0.000 1.225 73 I CB 0.731 38.735 38.000 0.006 0.000 1.366 73 I HN 0.588 nan 8.210 nan 0.000 0.466 74 N N 4.447 123.136 118.700 -0.019 0.000 1.414 74 N HA -0.328 4.412 4.740 -0.000 0.000 0.142 74 N C 1.368 176.857 175.510 -0.034 0.000 0.587 74 N CA 2.134 55.169 53.050 -0.026 0.000 1.068 74 N CB -0.726 37.752 38.487 -0.015 0.000 1.317 74 N HN 0.829 nan 8.380 nan 0.000 0.463 75 E N 2.327 122.513 120.200 -0.024 0.000 2.409 75 E HA -0.033 4.317 4.350 -0.000 0.000 0.198 75 E C 0.273 176.857 176.600 -0.026 0.000 1.024 75 E CA 0.590 56.975 56.400 -0.025 0.000 0.861 75 E CB -0.220 29.472 29.700 -0.013 0.000 0.788 75 E HN 0.369 nan 8.360 nan 0.000 0.521 76 V N 2.804 122.704 119.914 -0.023 0.000 2.421 76 V HA -0.059 4.061 4.120 -0.000 0.000 0.271 76 V C 1.680 177.740 176.094 -0.057 0.000 1.031 76 V CA -0.113 62.172 62.300 -0.024 0.000 1.032 76 V CB 1.153 32.974 31.823 -0.003 0.000 1.009 76 V HN 0.048 nan 8.190 nan 0.000 0.477 77 V N 4.350 124.215 119.914 -0.082 0.000 2.358 77 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 77 V C 0.895 176.871 176.094 -0.197 0.000 1.047 77 V CA 1.644 63.867 62.300 -0.128 0.000 1.035 77 V CB -0.392 31.350 31.823 -0.134 0.000 0.658 77 V HN 1.088 nan 8.190 nan 0.000 0.452 78 C N -3.545 115.606 119.300 -0.247 0.000 3.259 78 C HA 0.534 4.994 4.460 -0.000 0.000 0.344 78 C C 0.279 175.157 174.990 -0.187 0.000 1.401 78 C CA -0.641 58.177 59.018 -0.333 0.000 1.219 78 C CB 0.710 28.033 27.740 -0.695 0.000 1.521 78 C HN 0.676 nan 8.230 nan 0.000 0.455 79 H N -0.687 118.367 119.070 -0.027 0.000 2.861 79 H HA -0.121 4.435 4.556 -0.000 0.000 0.289 79 H C 0.956 176.389 175.328 0.175 0.000 1.176 79 H CA 0.584 56.684 56.048 0.086 0.000 1.146 79 H CB -1.274 28.628 29.762 0.233 0.000 1.330 79 H HN 1.247 nan 8.280 nan 0.000 0.379 80 G N 0.910 109.829 108.800 0.198 0.000 2.340 80 G HA2 0.356 4.316 3.960 -0.000 0.000 0.245 80 G HA3 0.356 4.316 3.960 -0.000 0.000 0.245 80 G C 0.309 175.324 174.900 0.190 0.000 1.294 80 G CA -0.389 44.806 45.100 0.158 0.000 0.896 80 G HN 0.353 nan 8.290 nan 0.000 0.522 81 I N 4.202 124.859 120.570 0.144 0.000 2.352 81 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 81 I C -1.857 174.272 176.117 0.020 0.000 1.036 81 I CA -1.791 59.542 61.300 0.055 0.000 1.336 81 I CB 1.680 39.650 38.000 -0.051 0.000 1.407 81 I HN 0.255 nan 8.210 nan 0.000 0.497 82 P HA -0.024 nan 4.420 nan 0.000 0.264 82 P C -0.891 176.396 177.300 -0.021 0.000 1.183 82 P CA 0.319 63.421 63.100 0.003 0.000 0.763 82 P CB 0.491 32.195 31.700 0.006 0.000 0.807 83 D N 1.849 122.241 120.400 -0.013 0.000 2.964 83 D HA 0.065 4.705 4.640 -0.000 0.000 0.234 83 D C 0.022 176.313 176.300 -0.016 0.000 1.223 83 D CA -0.357 53.633 54.000 -0.017 0.000 0.889 83 D CB 1.488 42.283 40.800 -0.009 0.000 1.609 83 D HN 0.168 nan 8.370 nan 0.000 0.523 84 D N 2.198 122.587 120.400 -0.019 0.000 2.309 84 D HA -0.069 4.571 4.640 -0.000 0.000 0.212 84 D C 1.389 177.680 176.300 -0.015 0.000 0.968 84 D CA 0.636 54.624 54.000 -0.019 0.000 0.882 84 D CB 0.322 41.110 40.800 -0.020 0.000 0.918 84 D HN 0.460 nan 8.370 nan 0.000 0.503 85 A N 0.134 122.948 122.820 -0.011 0.000 2.238 85 A HA 0.017 4.337 4.320 -0.000 0.000 0.210 85 A C 1.195 178.776 177.584 -0.006 0.000 1.179 85 A CA -0.018 52.014 52.037 -0.008 0.000 0.827 85 A CB 0.127 19.124 19.000 -0.006 0.000 0.856 85 A HN -0.092 nan 8.150 nan 0.000 0.488 86 K N 1.324 121.720 120.400 -0.006 0.000 2.263 86 K HA 0.512 4.832 4.320 -0.000 0.000 0.282 86 K C -0.981 175.615 176.600 -0.006 0.000 1.089 86 K CA -0.069 56.216 56.287 -0.003 0.000 0.907 86 K CB -0.282 32.219 32.500 0.001 0.000 1.148 86 K HN 0.319 nan 8.250 nan 0.000 0.470 87 L N 5.603 126.823 121.223 -0.006 0.000 2.307 87 L HA 0.422 4.762 4.340 -0.000 0.000 0.282 87 L C 0.051 176.917 176.870 -0.006 0.000 1.051 87 L CA -1.069 53.766 54.840 -0.008 0.000 0.804 87 L CB 0.986 43.040 42.059 -0.008 0.000 1.197 87 L HN 0.400 nan 8.230 nan 0.000 0.431 88 L N 3.696 124.914 121.223 -0.009 0.000 2.417 88 L HA 0.351 4.691 4.340 -0.000 0.000 0.268 88 L C 0.165 177.034 176.870 -0.002 0.000 1.158 88 L CA -0.140 54.697 54.840 -0.006 0.000 0.819 88 L CB 0.652 42.704 42.059 -0.012 0.000 1.112 88 L HN 0.679 nan 8.230 nan 0.000 0.458 89 K N -0.003 120.398 120.400 0.001 0.000 2.480 89 K HA 0.392 4.712 4.320 -0.000 0.000 0.258 89 K C -1.238 175.366 176.600 0.007 0.000 0.990 89 K CA -1.057 55.232 56.287 0.003 0.000 0.857 89 K CB 1.572 34.074 32.500 0.003 0.000 1.384 89 K HN 0.289 nan 8.250 nan 0.000 0.446 90 D N -0.062 120.342 120.400 0.007 0.000 2.583 90 D HA 0.144 4.784 4.640 -0.000 0.000 0.232 90 D C 1.137 177.444 176.300 0.011 0.000 1.128 90 D CA 2.881 56.887 54.000 0.010 0.000 0.859 90 D CB 0.223 41.029 40.800 0.009 0.000 1.169 90 D HN 0.804 nan 8.370 nan 0.000 0.481 91 G N 2.875 111.684 108.800 0.014 0.000 2.225 91 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 91 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 91 G C 0.073 174.980 174.900 0.013 0.000 0.988 91 G CA 0.113 45.221 45.100 0.014 0.000 0.625 91 G HN 0.624 nan 8.290 nan 0.000 0.527 92 D N 1.100 121.508 120.400 0.013 0.000 2.414 92 D HA 0.445 5.085 4.640 -0.000 0.000 0.242 92 D C 1.192 177.502 176.300 0.018 0.000 1.129 92 D CA 0.512 54.519 54.000 0.012 0.000 0.885 92 D CB 0.804 41.611 40.800 0.012 0.000 1.198 92 D HN 0.794 nan 8.370 nan 0.000 0.437 93 I N -1.252 119.323 120.570 0.007 0.000 2.377 93 I HA 0.571 4.741 4.170 -0.000 0.000 0.293 93 I C -0.846 175.276 176.117 0.009 0.000 0.987 93 I CA -0.861 60.443 61.300 0.006 0.000 1.185 93 I CB 1.660 39.646 38.000 -0.022 0.000 1.341 93 I HN -0.124 nan 8.210 nan 0.000 0.455 94 V N 5.595 125.535 119.914 0.044 0.000 2.638 94 V HA 0.404 4.524 4.120 -0.000 0.000 0.306 94 V C -0.362 175.780 176.094 0.081 0.000 1.052 94 V CA -0.592 61.745 62.300 0.062 0.000 0.885 94 V CB 1.679 33.555 31.823 0.087 0.000 0.999 94 V HN 0.882 nan 8.190 nan 0.000 0.424 95 N N 4.496 123.204 118.700 0.013 0.000 2.430 95 N HA 0.555 5.295 4.740 -0.000 0.000 0.292 95 N C -1.339 174.208 175.510 0.063 0.000 1.051 95 N CA -0.385 52.646 53.050 -0.032 0.000 0.917 95 N CB 1.650 40.067 38.487 -0.117 0.000 1.164 95 N HN 0.662 nan 8.380 nan 0.000 0.484 96 I N 2.139 122.785 120.570 0.128 0.000 2.410 96 I HA 0.143 4.312 4.170 -0.000 0.000 0.286 96 I C -0.649 175.522 176.117 0.090 0.000 1.009 96 I CA -0.798 60.587 61.300 0.143 0.000 1.111 96 I CB 1.676 39.815 38.000 0.232 0.000 1.262 96 I HN 0.369 nan 8.210 nan 0.000 0.443 97 D N 6.735 127.175 120.400 0.067 0.000 2.329 97 D HA 0.402 5.042 4.640 -0.000 0.000 0.232 97 D C -0.880 175.469 176.300 0.081 0.000 1.088 97 D CA -0.180 53.860 54.000 0.067 0.000 0.835 97 D CB 1.804 42.651 40.800 0.079 0.000 1.078 97 D HN 0.077 nan 8.370 nan 0.000 0.495 98 V N 3.261 123.222 119.914 0.078 0.000 2.581 98 V HA 0.598 4.718 4.120 -0.000 0.000 0.303 98 V C 0.174 176.291 176.094 0.038 0.000 1.041 98 V CA -0.498 61.840 62.300 0.062 0.000 0.907 98 V CB 2.095 33.960 31.823 0.070 0.000 0.994 98 V HN 0.632 nan 8.190 nan 0.000 0.442 99 T N 3.450 117.988 114.554 -0.027 0.000 3.143 99 T HA 0.508 4.858 4.350 -0.000 0.000 0.312 99 T C -0.650 173.945 174.700 -0.175 0.000 0.986 99 T CA -0.457 61.553 62.100 -0.150 0.000 1.024 99 T CB 1.454 70.066 68.868 -0.427 0.000 1.030 99 T HN 0.712 nan 8.240 nan 0.000 0.448 100 V N 1.508 121.340 119.914 -0.137 0.000 2.715 100 V HA 0.789 4.909 4.120 -0.000 0.000 0.310 100 V C -0.536 175.427 176.094 -0.219 0.000 1.054 100 V CA -1.117 61.101 62.300 -0.137 0.000 0.928 100 V CB 1.617 33.405 31.823 -0.057 0.000 1.007 100 V HN 0.837 nan 8.190 nan 0.000 0.437 101 I N 2.896 123.313 120.570 -0.254 0.000 2.378 101 I HA 0.700 4.870 4.170 -0.000 0.000 0.291 101 I C -0.395 175.635 176.117 -0.145 0.000 0.992 101 I CA -0.544 60.559 61.300 -0.328 0.000 1.154 101 I CB 1.887 39.626 38.000 -0.434 0.000 1.315 101 I HN 0.696 nan 8.210 nan 0.000 0.448 102 K N 4.794 125.150 120.400 -0.073 0.000 2.565 102 K HA 0.290 4.610 4.320 -0.000 0.000 0.249 102 K C -0.524 176.110 176.600 0.056 0.000 0.958 102 K CA -0.320 55.962 56.287 -0.008 0.000 0.806 102 K CB 0.925 33.426 32.500 0.003 0.000 1.194 102 K HN 0.509 nan 8.250 nan 0.000 0.434 103 D N 3.585 124.014 120.400 0.049 0.000 2.870 103 D HA -0.171 4.469 4.640 -0.000 0.000 0.228 103 D C 0.677 177.068 176.300 0.151 0.000 1.147 103 D CA 2.563 56.621 54.000 0.097 0.000 0.757 103 D CB -1.071 39.799 40.800 0.116 0.000 1.091 103 D HN 1.062 nan 8.370 nan 0.000 0.429 104 G N -2.063 106.752 108.800 0.024 0.000 2.179 104 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.260 104 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.260 104 G C 0.279 175.010 174.900 -0.282 0.000 0.977 104 G CA 0.307 45.338 45.100 -0.114 0.000 0.641 104 G HN 0.460 nan 8.290 nan 0.000 0.533 105 F N 0.362 120.288 119.950 -0.040 0.000 2.492 105 F HA 0.737 5.264 4.527 -0.000 0.000 0.327 105 F C 0.716 176.471 175.800 -0.075 0.000 1.079 105 F CA -0.985 57.024 58.000 0.016 0.000 0.967 105 F CB 1.378 40.398 39.000 0.032 0.000 1.169 105 F HN 0.042 nan 8.300 nan 0.000 0.472 106 H N -0.119 119.013 119.070 0.103 0.000 2.481 106 H HA 0.609 5.164 4.556 -0.000 0.000 0.339 106 H C 0.154 175.489 175.328 0.012 0.000 1.131 106 H CA -0.750 55.281 56.048 -0.029 0.000 1.301 106 H CB 1.325 31.002 29.762 -0.141 0.000 1.476 106 H HN 0.724 nan 8.280 nan 0.000 0.529 107 G N 1.368 110.208 108.800 0.066 0.000 2.702 107 G HA2 0.369 4.329 3.960 -0.000 0.000 0.295 107 G HA3 0.369 4.329 3.960 -0.000 0.000 0.295 107 G C -1.337 173.583 174.900 0.033 0.000 1.446 107 G CA -0.467 44.667 45.100 0.056 0.000 0.983 107 G HN 0.571 nan 8.290 nan 0.000 0.520 108 D N 0.762 121.206 120.400 0.073 0.000 2.492 108 D HA 0.705 5.345 4.640 -0.000 0.000 0.248 108 D C -0.558 175.812 176.300 0.117 0.000 1.101 108 D CA -0.163 53.896 54.000 0.099 0.000 0.840 108 D CB 2.232 43.146 40.800 0.191 0.000 1.209 108 D HN 0.363 nan 8.370 nan 0.000 0.524 109 T N 0.895 115.509 114.554 0.101 0.000 2.886 109 T HA 0.645 4.995 4.350 -0.000 0.000 0.330 109 T C -1.702 173.016 174.700 0.030 0.000 1.488 109 T CA -0.411 61.731 62.100 0.070 0.000 1.054 109 T CB 0.890 69.821 68.868 0.106 0.000 1.348 109 T HN 0.416 nan 8.240 nan 0.000 0.489 110 S N 2.164 117.836 115.700 -0.046 0.000 2.570 110 S HA 0.895 5.365 4.470 -0.000 0.000 0.270 110 S C -1.475 172.983 174.600 -0.236 0.000 1.149 110 S CA -0.883 57.265 58.200 -0.087 0.000 0.837 110 S CB 2.047 65.205 63.200 -0.070 0.000 1.124 110 S HN 1.142 nan 8.310 nan 0.000 0.465 111 K N 0.311 120.491 120.400 -0.367 0.000 2.555 111 K HA 0.642 4.962 4.320 -0.000 0.000 0.279 111 K C -1.241 174.819 176.600 -0.901 0.000 0.986 111 K CA -1.111 54.733 56.287 -0.737 0.000 0.880 111 K CB 1.258 33.455 32.500 -0.506 0.000 1.474 111 K HN 0.478 nan 8.250 nan 0.000 0.433 112 M N 1.635 120.519 119.600 -1.194 0.000 2.367 112 M HA 0.449 4.929 4.480 -0.000 0.000 0.339 112 M C -1.120 174.821 176.300 -0.598 0.000 1.177 112 M CA -0.371 54.521 55.300 -0.680 0.000 1.068 112 M CB 0.250 32.546 32.600 -0.507 0.000 1.602 112 M HN 0.610 nan 8.290 nan 0.000 0.457 113 F N 2.197 122.079 119.950 -0.114 0.000 2.540 113 F HA 0.585 5.112 4.527 0.000 0.000 0.317 113 F C -0.069 175.707 175.800 -0.040 0.000 1.104 113 F CA -0.607 57.359 58.000 -0.056 0.000 0.913 113 F CB 1.466 40.435 39.000 -0.051 0.000 1.170 113 F HN 0.350 nan 8.300 nan 0.000 0.450 114 I N 3.733 124.393 120.570 0.150 0.000 2.354 114 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 114 I C -0.692 175.474 176.117 0.083 0.000 0.989 114 I CA -1.029 60.322 61.300 0.086 0.000 1.188 114 I CB 1.583 39.614 38.000 0.052 0.000 1.342 114 I HN 0.212 nan 8.210 nan 0.000 0.457 115 V N 6.364 126.313 119.914 0.058 0.000 2.530 115 V HA 0.450 4.570 4.120 -0.000 0.000 0.282 115 V C 1.130 177.241 176.094 0.028 0.000 1.048 115 V CA 0.386 62.709 62.300 0.038 0.000 0.997 115 V CB 0.339 32.175 31.823 0.022 0.000 0.987 115 V HN 1.118 nan 8.190 nan 0.000 0.477 116 G N 4.488 113.302 108.800 0.024 0.000 2.614 116 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.303 116 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.303 116 G C 0.251 175.164 174.900 0.021 0.000 1.270 116 G CA 0.654 45.765 45.100 0.020 0.000 0.988 116 G HN 0.930 nan 8.290 nan 0.000 0.551 117 K N 2.974 123.385 120.400 0.017 0.000 2.378 117 K HA 0.347 4.667 4.320 -0.000 0.000 0.288 117 K C -1.795 174.817 176.600 0.019 0.000 1.057 117 K CA -1.067 55.230 56.287 0.017 0.000 0.971 117 K CB 0.775 33.284 32.500 0.014 0.000 0.975 117 K HN 0.348 nan 8.250 nan 0.000 0.475 118 P HA 0.014 nan 4.420 nan 0.000 0.274 118 P C -0.655 176.657 177.300 0.019 0.000 1.231 118 P CA -0.321 62.791 63.100 0.022 0.000 0.790 118 P CB 0.954 32.669 31.700 0.024 0.000 0.951 119 T N -0.772 113.793 114.554 0.018 0.000 2.922 119 T HA 0.269 4.619 4.350 -0.000 0.000 0.285 119 T C 1.488 176.202 174.700 0.024 0.000 1.005 119 T CA -0.650 61.461 62.100 0.019 0.000 1.061 119 T CB 0.352 69.229 68.868 0.016 0.000 1.007 119 T HN 0.041 nan 8.240 nan 0.000 0.502 120 I N 1.489 122.074 120.570 0.026 0.000 2.127 120 I HA -0.132 4.038 4.170 -0.000 0.000 0.241 120 I C 2.582 178.727 176.117 0.048 0.000 1.075 120 I CA 1.452 62.772 61.300 0.033 0.000 1.334 120 I CB -0.725 37.293 38.000 0.030 0.000 1.040 120 I HN 0.622 nan 8.210 nan 0.000 0.405 121 M N 0.269 119.900 119.600 0.052 0.000 2.229 121 M HA -0.069 4.411 4.480 -0.000 0.000 0.264 121 M C 2.285 178.612 176.300 0.046 0.000 1.063 121 M CA 1.651 56.998 55.300 0.079 0.000 1.114 121 M CB -1.659 30.987 32.600 0.078 0.000 1.387 121 M HN 0.361 nan 8.290 nan 0.000 0.420 122 G N -0.488 108.323 108.800 0.019 0.000 2.421 122 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 122 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 122 G C 1.481 176.383 174.900 0.003 0.000 1.171 122 G CA 0.754 45.852 45.100 -0.005 0.000 0.775 122 G HN 0.453 nan 8.290 nan 0.000 0.543 123 E N 0.785 120.999 120.200 0.024 0.000 2.077 123 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 123 E C 2.474 179.101 176.600 0.045 0.000 0.989 123 E CA 0.911 57.330 56.400 0.031 0.000 0.800 123 E CB -0.249 29.470 29.700 0.032 0.000 0.746 123 E HN 0.476 nan 8.360 nan 0.000 0.452 124 R N 0.211 120.755 120.500 0.073 0.000 2.073 124 R HA -0.167 4.172 4.340 -0.000 0.000 0.234 124 R C 2.690 179.081 176.300 0.152 0.000 1.134 124 R CA 1.537 57.717 56.100 0.134 0.000 0.952 124 R CB -0.476 29.943 30.300 0.198 0.000 0.850 124 R HN 0.205 nan 8.270 nan 0.000 0.433 125 L N 0.786 122.021 121.223 0.021 0.000 2.012 125 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 125 L C 2.207 179.001 176.870 -0.126 0.000 1.073 125 L CA 1.804 56.460 54.840 -0.307 0.000 0.748 125 L CB -0.695 41.081 42.059 -0.471 0.000 0.891 125 L HN 0.339 nan 8.230 nan 0.000 0.431 126 C N -0.596 118.689 119.300 -0.025 0.000 2.429 126 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 126 C C 2.881 177.909 174.990 0.063 0.000 1.262 126 C CA 1.053 60.126 59.018 0.093 0.000 1.733 126 C CB -1.070 26.732 27.740 0.104 0.000 2.010 126 C HN 0.595 nan 8.230 nan 0.000 0.483 127 R N 0.840 121.348 120.500 0.015 0.000 2.070 127 R HA -0.110 4.230 4.340 -0.000 0.000 0.233 127 R C 2.031 178.319 176.300 -0.021 0.000 1.137 127 R CA 1.672 57.749 56.100 -0.039 0.000 0.945 127 R CB -0.239 30.069 30.300 0.013 0.000 0.845 127 R HN 0.337 nan 8.270 nan 0.000 0.430 128 I N 0.866 121.494 120.570 0.097 0.000 2.226 128 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 128 I C 2.126 178.350 176.117 0.179 0.000 1.100 128 I CA 1.529 62.951 61.300 0.202 0.000 1.374 128 I CB -1.437 36.749 38.000 0.310 0.000 1.057 128 I HN 0.267 nan 8.210 nan 0.000 0.413 129 T N 0.360 114.953 114.554 0.065 0.000 2.708 129 T HA -0.259 4.091 4.350 -0.000 0.000 0.266 129 T C 1.869 176.511 174.700 -0.096 0.000 1.037 129 T CA 1.617 63.748 62.100 0.051 0.000 1.146 129 T CB -0.253 68.676 68.868 0.101 0.000 0.865 129 T HN 0.398 nan 8.240 nan 0.000 0.435 130 Q N 0.385 119.908 119.800 -0.461 0.000 2.084 130 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 130 Q C 2.161 177.747 176.000 -0.689 0.000 0.978 130 Q CA 1.175 56.370 55.803 -1.014 0.000 0.844 130 Q CB 0.033 27.806 28.738 -1.608 0.000 0.898 130 Q HN 0.378 nan 8.270 nan 0.000 0.426 131 E N 0.320 120.294 120.200 -0.377 0.000 2.153 131 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 131 E C 2.124 178.617 176.600 -0.179 0.000 0.988 131 E CA 1.367 57.633 56.400 -0.222 0.000 0.811 131 E CB -0.216 29.487 29.700 0.005 0.000 0.746 131 E HN 0.484 nan 8.360 nan 0.000 0.466 132 S N 0.950 116.666 115.700 0.028 0.000 2.382 132 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 132 S C 2.078 176.693 174.600 0.024 0.000 1.027 132 S CA 0.988 59.240 58.200 0.087 0.000 0.991 132 S CB -0.355 63.027 63.200 0.303 0.000 0.823 132 S HN 0.200 nan 8.310 nan 0.000 0.469 133 L N 0.365 121.589 121.223 0.002 0.000 2.056 133 L HA 0.080 4.420 4.340 -0.000 0.000 0.207 133 L C 2.287 179.279 176.870 0.204 0.000 1.078 133 L CA 1.695 56.586 54.840 0.085 0.000 0.749 133 L CB -1.112 40.983 42.059 0.060 0.000 0.901 133 L HN 0.211 nan 8.230 nan 0.000 0.433 134 Y N -0.148 120.116 120.300 -0.060 0.000 2.181 134 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 134 Y C 2.617 178.469 175.900 -0.080 0.000 1.146 134 Y CA 1.364 59.426 58.100 -0.064 0.000 1.164 134 Y CB -0.996 37.404 38.460 -0.100 0.000 0.982 134 Y HN 0.273 nan 8.280 nan 0.000 0.515 135 L N -0.312 120.924 121.223 0.021 0.000 2.012 135 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 135 L C 2.422 179.298 176.870 0.009 0.000 1.073 135 L CA 1.788 56.581 54.840 -0.078 0.000 0.748 135 L CB -0.521 41.369 42.059 -0.281 0.000 0.891 135 L HN 0.165 nan 8.230 nan 0.000 0.431 136 A N 0.058 122.912 122.820 0.057 0.000 1.877 136 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 136 A C 2.170 179.823 177.584 0.114 0.000 1.186 136 A CA 1.781 53.881 52.037 0.106 0.000 0.620 136 A CB -0.886 18.209 19.000 0.158 0.000 0.822 136 A HN 0.523 nan 8.150 nan 0.000 0.443 137 L N -1.040 120.249 121.223 0.110 0.000 2.079 137 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 137 L C 2.721 179.625 176.870 0.056 0.000 1.081 137 L CA 1.387 56.270 54.840 0.073 0.000 0.752 137 L CB -0.446 41.637 42.059 0.039 0.000 0.896 137 L HN 0.348 nan 8.230 nan 0.000 0.433 138 R N -0.666 119.863 120.500 0.047 0.000 2.280 138 R HA -0.038 4.302 4.340 -0.000 0.000 0.207 138 R C 2.052 178.467 176.300 0.193 0.000 1.043 138 R CA 0.841 56.986 56.100 0.076 0.000 1.006 138 R CB -0.079 30.236 30.300 0.025 0.000 0.885 138 R HN 0.432 nan 8.270 nan 0.000 0.467 139 M N 0.066 119.738 119.600 0.119 0.000 2.486 139 M HA 0.037 4.517 4.480 -0.000 0.000 0.264 139 M C 0.312 176.637 176.300 0.042 0.000 1.125 139 M CA 0.308 55.645 55.300 0.063 0.000 1.144 139 M CB 0.652 33.280 32.600 0.047 0.000 1.353 139 M HN -0.192 nan 8.290 nan 0.000 0.466 140 V N 3.932 123.914 119.914 0.112 0.000 2.540 140 V HA -0.011 4.108 4.120 -0.000 0.000 0.297 140 V C 0.010 176.155 176.094 0.086 0.000 1.024 140 V CA 0.584 62.955 62.300 0.118 0.000 1.105 140 V CB -0.870 31.030 31.823 0.127 0.000 0.938 140 V HN 0.433 nan 8.190 nan 0.000 0.482 141 K N 4.170 124.595 120.400 0.042 0.000 2.675 141 K HA 0.422 4.742 4.320 -0.000 0.000 0.280 141 K C -3.441 173.166 176.600 0.011 0.000 0.993 141 K CA -1.782 54.514 56.287 0.016 0.000 0.863 141 K CB 1.253 33.689 32.500 -0.106 0.000 1.438 141 K HN 0.207 nan 8.250 nan 0.000 0.389 142 P HA 0.011 nan 4.420 nan 0.000 0.264 142 P C 0.691 177.989 177.300 -0.003 0.000 1.183 142 P CA 2.025 65.137 63.100 0.019 0.000 0.763 142 P CB 0.634 32.346 31.700 0.020 0.000 0.807 143 G N 2.272 111.072 108.800 -0.000 0.000 2.284 143 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.230 143 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.230 143 G C 0.163 175.052 174.900 -0.019 0.000 1.021 143 G CA -0.093 44.999 45.100 -0.012 0.000 0.619 143 G HN 0.611 nan 8.290 nan 0.000 0.510 144 I N 2.265 122.822 120.570 -0.021 0.000 2.575 144 I HA 0.468 4.638 4.170 -0.000 0.000 0.285 144 I C 0.340 176.447 176.117 -0.018 0.000 1.085 144 I CA -1.123 60.163 61.300 -0.023 0.000 1.403 144 I CB 0.821 38.807 38.000 -0.024 0.000 1.409 144 I HN 0.263 nan 8.210 nan 0.000 0.557 145 N N 6.011 124.695 118.700 -0.027 0.000 2.498 145 N HA 0.171 4.911 4.740 -0.000 0.000 0.287 145 N C 0.874 176.352 175.510 -0.054 0.000 1.097 145 N CA -0.264 52.761 53.050 -0.041 0.000 0.973 145 N CB 1.303 39.765 38.487 -0.042 0.000 1.153 145 N HN 0.735 nan 8.380 nan 0.000 0.472 146 L N 2.478 123.646 121.223 -0.091 0.000 2.127 146 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 146 L C 2.543 179.352 176.870 -0.102 0.000 1.089 146 L CA 1.039 55.805 54.840 -0.124 0.000 0.757 146 L CB -0.224 41.708 42.059 -0.212 0.000 0.899 146 L HN 0.614 nan 8.230 nan 0.000 0.434 147 R N 0.500 120.941 120.500 -0.099 0.000 2.105 147 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 147 R C 2.027 178.291 176.300 -0.060 0.000 1.135 147 R CA 1.694 57.734 56.100 -0.099 0.000 0.967 147 R CB -0.059 30.188 30.300 -0.088 0.000 0.861 147 R HN 0.478 nan 8.270 nan 0.000 0.442 148 E N 0.072 120.249 120.200 -0.038 0.000 2.106 148 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 148 E C 2.057 178.662 176.600 0.008 0.000 0.984 148 E CA 1.266 57.658 56.400 -0.012 0.000 0.806 148 E CB -0.072 29.622 29.700 -0.011 0.000 0.750 148 E HN 0.425 nan 8.360 nan 0.000 0.458 149 I N 1.003 121.579 120.570 0.009 0.000 2.202 149 I HA -0.164 4.005 4.170 -0.000 0.000 0.242 149 I C 2.601 178.757 176.117 0.065 0.000 1.091 149 I CA 1.202 62.530 61.300 0.047 0.000 1.368 149 I CB -0.570 37.468 38.000 0.064 0.000 1.058 149 I HN 0.153 nan 8.210 nan 0.000 0.410 150 G N 0.523 109.336 108.800 0.022 0.000 2.418 150 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 150 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 150 G C 1.859 176.802 174.900 0.070 0.000 1.158 150 G CA 0.827 45.948 45.100 0.034 0.000 0.771 150 G HN 0.488 nan 8.290 nan 0.000 0.545 151 A N 1.061 123.902 122.820 0.035 0.000 1.933 151 A HA 0.291 4.611 4.320 -0.000 0.000 0.218 151 A C 2.781 180.421 177.584 0.094 0.000 1.175 151 A CA 2.176 54.249 52.037 0.060 0.000 0.628 151 A CB -0.655 18.363 19.000 0.030 0.000 0.814 151 A HN 0.740 nan 8.150 nan 0.000 0.444 152 A N -0.153 122.721 122.820 0.090 0.000 1.898 152 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 152 A C 2.107 179.788 177.584 0.162 0.000 1.181 152 A CA 1.354 53.455 52.037 0.107 0.000 0.620 152 A CB -0.526 18.518 19.000 0.075 0.000 0.819 152 A HN 0.481 nan 8.150 nan 0.000 0.442 153 I N -0.531 120.143 120.570 0.173 0.000 2.142 153 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 153 I C 2.844 179.117 176.117 0.260 0.000 1.078 153 I CA 1.917 63.355 61.300 0.230 0.000 1.343 153 I CB -0.387 37.757 38.000 0.239 0.000 1.046 153 I HN 0.554 nan 8.210 nan 0.000 0.405 154 Q N 1.426 121.361 119.800 0.224 0.000 2.061 154 Q HA -0.310 4.030 4.340 -0.000 0.000 0.204 154 Q C 2.181 178.278 176.000 0.162 0.000 0.984 154 Q CA 2.034 57.958 55.803 0.201 0.000 0.846 154 Q CB -0.035 28.832 28.738 0.215 0.000 0.902 154 Q HN 0.228 nan 8.270 nan 0.000 0.421 155 K N -0.177 120.318 120.400 0.158 0.000 2.032 155 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 155 K C 1.735 178.424 176.600 0.149 0.000 1.048 155 K CA 1.725 58.090 56.287 0.131 0.000 0.927 155 K CB -0.532 32.044 32.500 0.125 0.000 0.712 155 K HN 0.309 nan 8.250 nan 0.000 0.441 156 F N 0.217 120.202 119.950 0.059 0.000 2.084 156 F HA -0.152 4.375 4.527 -0.000 0.000 0.296 156 F C 1.776 177.610 175.800 0.057 0.000 1.111 156 F CA 1.300 59.331 58.000 0.051 0.000 1.224 156 F CB -0.560 38.475 39.000 0.058 0.000 0.991 156 F HN -0.166 nan 8.300 nan 0.000 0.471 157 V N 0.847 120.776 119.914 0.026 0.000 2.287 157 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 157 V C 2.262 178.309 176.094 -0.078 0.000 1.053 157 V CA 2.466 64.748 62.300 -0.032 0.000 1.027 157 V CB -0.797 31.111 31.823 0.141 0.000 0.646 157 V HN 0.385 nan 8.190 nan 0.000 0.447 158 E N 0.183 120.368 120.200 -0.025 0.000 2.208 158 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 158 E C 2.229 178.761 176.600 -0.114 0.000 0.988 158 E CA 1.064 57.438 56.400 -0.042 0.000 0.828 158 E CB -0.284 29.420 29.700 0.007 0.000 0.763 158 E HN 0.610 nan 8.360 nan 0.000 0.478 159 A N 1.393 124.130 122.820 -0.139 0.000 2.067 159 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 159 A C 1.653 179.080 177.584 -0.261 0.000 1.158 159 A CA 0.921 52.864 52.037 -0.155 0.000 0.661 159 A CB 0.058 18.998 19.000 -0.100 0.000 0.801 159 A HN -0.006 nan 8.150 nan 0.000 0.452 160 E N -0.900 119.060 120.200 -0.400 0.000 2.419 160 E HA 0.243 4.593 4.350 -0.000 0.000 0.190 160 E C 0.999 177.207 176.600 -0.653 0.000 1.040 160 E CA 0.456 56.557 56.400 -0.499 0.000 0.900 160 E CB -0.263 29.067 29.700 -0.615 0.000 1.054 160 E HN 0.699 nan 8.360 nan 0.000 0.462 161 G N 0.982 109.501 108.800 -0.469 0.000 2.143 161 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 161 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 161 G C -0.025 174.592 174.900 -0.472 0.000 0.991 161 G CA 0.318 45.133 45.100 -0.475 0.000 0.689 161 G HN 0.169 nan 8.290 nan 0.000 0.522 162 F N 0.450 120.351 119.950 -0.080 0.000 2.661 162 F HA 0.844 5.371 4.527 -0.000 0.000 0.347 162 F C 0.758 176.536 175.800 -0.037 0.000 1.086 162 F CA -1.088 56.879 58.000 -0.054 0.000 1.016 162 F CB 1.566 40.532 39.000 -0.056 0.000 1.368 162 F HN 0.348 nan 8.300 nan 0.000 0.505 163 S N -0.332 115.496 115.700 0.214 0.000 2.566 163 S HA 0.850 5.320 4.470 -0.000 0.000 0.298 163 S C -1.394 173.257 174.600 0.085 0.000 1.083 163 S CA -0.750 57.513 58.200 0.105 0.000 0.978 163 S CB 1.648 64.886 63.200 0.064 0.000 1.073 163 S HN 0.341 nan 8.310 nan 0.000 0.491 164 V N 2.206 122.163 119.914 0.071 0.000 2.398 164 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 164 V C -0.079 176.036 176.094 0.037 0.000 1.026 164 V CA -0.815 61.536 62.300 0.084 0.000 0.868 164 V CB 1.552 33.465 31.823 0.150 0.000 0.982 164 V HN 0.837 nan 8.190 nan 0.000 0.443 165 V N 6.935 126.887 119.914 0.063 0.000 2.572 165 V HA 0.189 4.309 4.120 -0.000 0.000 0.291 165 V C 1.311 177.438 176.094 0.054 0.000 1.039 165 V CA -0.195 62.138 62.300 0.056 0.000 1.055 165 V CB 0.928 32.812 31.823 0.101 0.000 0.969 165 V HN 0.844 nan 8.190 nan 0.000 0.482 166 R N 3.104 123.555 120.500 -0.081 0.000 2.206 166 R HA 0.075 4.415 4.340 -0.000 0.000 0.198 166 R C 1.664 177.957 176.300 -0.011 0.000 0.986 166 R CA 0.288 56.261 56.100 -0.210 0.000 1.029 166 R CB -0.137 29.808 30.300 -0.592 0.000 0.966 166 R HN 0.678 nan 8.270 nan 0.000 0.487 167 E N 0.102 120.296 120.200 -0.011 0.000 2.204 167 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 167 E C -0.219 176.167 176.600 -0.358 0.000 0.990 167 E CA 1.037 57.344 56.400 -0.154 0.000 0.821 167 E CB -0.104 29.503 29.700 -0.156 0.000 0.750 167 E HN 0.251 nan 8.360 nan 0.000 0.477 168 Y N -1.016 119.325 120.300 0.067 0.000 2.468 168 Y HA 0.463 5.013 4.550 -0.000 0.000 0.342 168 Y C 0.247 176.248 175.900 0.169 0.000 1.021 168 Y CA -1.393 56.763 58.100 0.094 0.000 1.079 168 Y CB 1.441 39.934 38.460 0.054 0.000 1.226 168 Y HN 0.015 nan 8.280 nan 0.000 0.460 169 C N -0.886 118.582 119.300 0.281 0.000 3.340 169 C HA 0.972 5.432 4.460 -0.000 0.000 0.333 169 C C 0.585 175.740 174.990 0.276 0.000 1.464 169 C CA -0.878 58.224 59.018 0.140 0.000 1.337 169 C CB 1.094 28.803 27.740 -0.050 0.000 1.740 169 C HN 1.087 nan 8.230 nan 0.000 0.450 170 G N -0.195 108.661 108.800 0.094 0.000 2.653 170 G HA2 0.609 4.569 3.960 -0.000 0.000 0.265 170 G HA3 0.609 4.569 3.960 -0.000 0.000 0.265 170 G C -0.783 174.236 174.900 0.198 0.000 1.237 170 G CA 0.221 45.449 45.100 0.212 0.000 0.946 170 G HN 1.539 nan 8.290 nan 0.000 0.522 171 H N -3.602 115.609 119.070 0.234 0.000 3.068 171 H HA 0.574 5.130 4.556 0.000 0.000 0.342 171 H C 0.182 175.653 175.328 0.239 0.000 1.284 171 H CA -0.650 55.514 56.048 0.194 0.000 1.181 171 H CB 0.470 30.378 29.762 0.243 0.000 1.898 171 H HN 0.822 nan 8.280 nan 0.000 0.540 172 G N 0.511 109.487 108.800 0.293 0.000 2.664 172 G HA2 0.403 4.363 3.960 -0.000 0.000 0.242 172 G HA3 0.403 4.363 3.960 -0.000 0.000 0.242 172 G C -0.574 174.521 174.900 0.325 0.000 1.225 172 G CA -0.054 45.217 45.100 0.285 0.000 0.849 172 G HN 0.894 nan 8.290 nan 0.000 0.581 173 I N -0.279 120.441 120.570 0.249 0.000 2.908 173 I HA 0.649 4.819 4.170 -0.000 0.000 0.300 173 I C 0.333 176.562 176.117 0.187 0.000 1.385 173 I CA 0.112 61.536 61.300 0.205 0.000 1.004 173 I CB 1.856 39.982 38.000 0.210 0.000 1.309 173 I HN 0.980 nan 8.210 nan 0.000 0.449 174 G N 4.820 113.719 108.800 0.166 0.000 2.667 174 G HA2 0.102 4.062 3.960 -0.000 0.000 0.081 174 G HA3 0.102 4.062 3.960 -0.000 0.000 0.081 174 G C 0.154 175.141 174.900 0.145 0.000 1.105 174 G CA -0.380 44.897 45.100 0.295 0.000 1.326 174 G HN 0.519 nan 8.290 nan 0.000 0.603 175 R N 0.651 121.075 120.500 -0.126 0.000 2.235 175 R HA 0.190 4.530 4.340 -0.000 0.000 0.213 175 R C 1.252 177.566 176.300 0.023 0.000 1.059 175 R CA 0.805 56.743 56.100 -0.270 0.000 0.997 175 R CB -0.024 30.059 30.300 -0.362 0.000 0.884 175 R HN 0.406 nan 8.270 nan 0.000 0.462 176 G N -1.178 107.596 108.800 -0.045 0.000 2.441 176 G HA2 0.209 4.169 3.960 -0.000 0.000 0.334 176 G HA3 0.209 4.169 3.960 -0.000 0.000 0.334 176 G C -0.341 174.268 174.900 -0.485 0.000 1.161 176 G CA -0.647 44.394 45.100 -0.098 0.000 0.935 176 G HN -0.050 nan 8.290 nan 0.000 0.488 177 F N 0.381 119.907 119.950 -0.706 0.000 2.094 177 F HA 0.160 4.686 4.527 -0.000 0.000 0.291 177 F C 0.902 176.254 175.800 -0.748 0.000 1.109 177 F CA 0.697 58.119 58.000 -0.964 0.000 1.221 177 F CB -0.304 38.155 39.000 -0.903 0.000 1.014 177 F HN 0.405 nan 8.300 nan 0.000 0.473 178 H N 0.437 119.502 119.070 -0.008 0.000 2.697 178 H HA 0.380 4.936 4.556 -0.000 0.000 0.270 178 H C -0.650 174.718 175.328 0.067 0.000 1.188 178 H CA -0.587 55.388 56.048 -0.122 0.000 1.322 178 H CB 0.281 29.838 29.762 -0.342 0.000 1.405 178 H HN 0.196 nan 8.280 nan 0.000 0.502 179 E N 1.481 121.811 120.200 0.217 0.000 2.239 179 E HA 0.249 4.599 4.350 -0.000 0.000 0.261 179 E C -0.196 176.505 176.600 0.167 0.000 1.016 179 E CA -1.018 55.483 56.400 0.168 0.000 0.882 179 E CB 1.737 31.523 29.700 0.143 0.000 1.190 179 E HN 0.515 nan 8.360 nan 0.000 0.415 180 E N 1.836 122.103 120.200 0.111 0.000 2.408 180 E HA 0.096 4.446 4.350 -0.000 0.000 0.259 180 E C -1.983 174.663 176.600 0.076 0.000 1.110 180 E CA -1.291 55.155 56.400 0.076 0.000 0.929 180 E CB 0.220 29.945 29.700 0.042 0.000 0.971 180 E HN 0.283 nan 8.360 nan 0.000 0.438 181 P HA 0.084 nan 4.420 nan 0.000 0.280 181 P C -1.131 176.150 177.300 -0.031 0.000 1.272 181 P CA -0.496 62.581 63.100 -0.037 0.000 0.819 181 P CB 0.778 32.407 31.700 -0.118 0.000 1.122 182 Q N -0.168 119.604 119.800 -0.047 0.000 2.288 182 Q HA 0.330 4.670 4.340 -0.000 0.000 0.254 182 Q C -0.508 175.416 176.000 -0.126 0.000 0.932 182 Q CA -0.529 55.251 55.803 -0.038 0.000 0.902 182 Q CB 0.965 29.675 28.738 -0.047 0.000 1.203 182 Q HN 0.181 nan 8.270 nan 0.000 0.415 183 V N 4.782 124.619 119.914 -0.128 0.000 2.239 183 V HA 0.129 4.249 4.120 -0.000 0.000 0.267 183 V C -0.340 175.544 176.094 -0.350 0.000 1.056 183 V CA -0.503 61.665 62.300 -0.221 0.000 0.830 183 V CB 0.002 31.742 31.823 -0.140 0.000 1.090 183 V HN 0.588 nan 8.190 nan 0.000 0.459 184 L N 3.086 124.123 121.223 -0.310 0.000 2.461 184 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 184 L C 1.057 177.734 176.870 -0.322 0.000 1.197 184 L CA 0.730 55.369 54.840 -0.336 0.000 0.836 184 L CB -0.244 41.564 42.059 -0.419 0.000 1.105 184 L HN 0.556 nan 8.230 nan 0.000 0.477 185 H N 1.137 120.314 119.070 0.178 0.000 2.507 185 H HA 0.259 4.815 4.556 -0.000 0.000 0.294 185 H C -1.064 174.424 175.328 0.267 0.000 1.064 185 H CA -0.213 55.952 56.048 0.195 0.000 1.138 185 H CB -0.072 29.814 29.762 0.207 0.000 1.515 185 H HN 0.542 nan 8.280 nan 0.000 0.547 186 Y N -3.030 117.332 120.300 0.102 0.000 2.655 186 Y HA 0.395 4.944 4.550 -0.000 0.000 0.336 186 Y C -1.220 174.706 175.900 0.043 0.000 1.154 186 Y CA -2.113 56.036 58.100 0.082 0.000 1.055 186 Y CB 0.872 39.377 38.460 0.075 0.000 1.295 186 Y HN -0.212 nan 8.280 nan 0.000 0.465 187 D N 1.589 122.010 120.400 0.036 0.000 2.339 187 D HA 0.333 4.973 4.640 -0.000 0.000 0.256 187 D C -0.953 175.261 176.300 -0.144 0.000 1.214 187 D CA 0.674 54.633 54.000 -0.068 0.000 0.877 187 D CB 1.000 41.821 40.800 0.034 0.000 1.111 187 D HN 0.702 nan 8.370 nan 0.000 0.478 188 S N 3.339 118.873 115.700 -0.276 0.000 2.547 188 S HA 0.349 4.819 4.470 -0.000 0.000 0.281 188 S C 0.877 175.403 174.600 -0.122 0.000 1.118 188 S CA -0.782 57.290 58.200 -0.213 0.000 0.947 188 S CB 1.094 64.046 63.200 -0.413 0.000 1.053 188 S HN 0.471 nan 8.310 nan 0.000 0.482 189 R N 2.069 122.537 120.500 -0.055 0.000 2.237 189 R HA -0.001 4.339 4.340 -0.000 0.000 0.219 189 R C 1.394 177.662 176.300 -0.052 0.000 1.080 189 R CA 1.244 57.319 56.100 -0.042 0.000 0.995 189 R CB -0.017 30.273 30.300 -0.017 0.000 0.875 189 R HN 0.714 nan 8.270 nan 0.000 0.462 190 E N 0.105 120.266 120.200 -0.065 0.000 2.152 190 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 190 E C 0.079 176.631 176.600 -0.081 0.000 0.983 190 E CA 0.746 57.108 56.400 -0.063 0.000 0.818 190 E CB 0.126 29.790 29.700 -0.059 0.000 0.758 190 E HN 0.130 nan 8.360 nan 0.000 0.467 191 T N 1.597 116.082 114.554 -0.115 0.000 2.752 191 T HA 0.166 4.516 4.350 -0.000 0.000 0.295 191 T C -0.174 174.470 174.700 -0.094 0.000 0.923 191 T CA -0.037 61.990 62.100 -0.122 0.000 1.112 191 T CB 0.197 68.963 68.868 -0.170 0.000 0.884 191 T HN 0.100 nan 8.240 nan 0.000 0.525 192 N N 2.862 121.514 118.700 -0.081 0.000 2.751 192 N HA 0.388 5.128 4.740 -0.000 0.000 0.238 192 N C -1.696 173.776 175.510 -0.063 0.000 1.351 192 N CA -0.270 52.741 53.050 -0.064 0.000 0.751 192 N CB 0.695 39.153 38.487 -0.048 0.000 1.342 192 N HN 0.270 nan 8.380 nan 0.000 0.540 193 V N 2.509 122.378 119.914 -0.076 0.000 2.482 193 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 193 V C -0.033 176.022 176.094 -0.065 0.000 1.026 193 V CA -0.735 61.520 62.300 -0.075 0.000 0.856 193 V CB 1.696 33.451 31.823 -0.114 0.000 1.001 193 V HN 0.165 nan 8.190 nan 0.000 0.424 194 V N 6.236 126.126 119.914 -0.039 0.000 2.408 194 V HA 0.303 4.423 4.120 -0.000 0.000 0.267 194 V C 0.437 176.525 176.094 -0.010 0.000 1.047 194 V CA -0.352 61.933 62.300 -0.024 0.000 0.937 194 V CB 1.195 33.009 31.823 -0.015 0.000 0.999 194 V HN 0.634 nan 8.190 nan 0.000 0.472 195 L N 5.859 127.084 121.223 0.003 0.000 2.485 195 L HA 0.258 4.598 4.340 -0.000 0.000 0.275 195 L C 0.329 177.230 176.870 0.052 0.000 1.207 195 L CA 0.445 55.314 54.840 0.049 0.000 0.855 195 L CB 0.155 42.273 42.059 0.098 0.000 1.114 195 L HN 0.629 nan 8.230 nan 0.000 0.485 196 K N 3.234 123.677 120.400 0.072 0.000 2.477 196 K HA 0.461 4.781 4.320 -0.000 0.000 0.255 196 K C -2.575 174.066 176.600 0.068 0.000 0.952 196 K CA -1.933 54.388 56.287 0.056 0.000 0.826 196 K CB 1.969 34.495 32.500 0.045 0.000 1.331 196 K HN 0.210 nan 8.250 nan 0.000 0.437 197 P HA -0.008 nan 4.420 nan 0.000 0.265 197 P C 0.524 177.850 177.300 0.044 0.000 1.193 197 P CA 0.860 63.984 63.100 0.040 0.000 0.765 197 P CB 0.608 32.324 31.700 0.026 0.000 0.823 198 G N 1.816 110.640 108.800 0.039 0.000 2.254 198 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.225 198 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.225 198 G C 0.217 175.158 174.900 0.068 0.000 1.003 198 G CA -0.339 44.786 45.100 0.041 0.000 0.622 198 G HN 0.459 nan 8.290 nan 0.000 0.507 199 M N 2.500 122.163 119.600 0.105 0.000 2.239 199 M HA 0.431 4.911 4.480 -0.000 0.000 0.348 199 M C 0.699 177.094 176.300 0.159 0.000 1.239 199 M CA 1.169 56.575 55.300 0.177 0.000 1.114 199 M CB 0.732 33.489 32.600 0.263 0.000 1.641 199 M HN 0.460 nan 8.290 nan 0.000 0.453 200 T N 1.447 116.111 114.554 0.183 0.000 2.848 200 T HA 0.816 5.166 4.350 -0.000 0.000 0.285 200 T C -0.774 174.049 174.700 0.204 0.000 0.995 200 T CA -0.786 61.355 62.100 0.069 0.000 0.970 200 T CB 1.001 69.910 68.868 0.067 0.000 0.976 200 T HN 0.617 nan 8.240 nan 0.000 0.441 201 F N -1.114 118.856 119.950 0.032 0.000 2.877 201 F HA 0.819 5.346 4.527 -0.000 0.000 0.319 201 F C -0.540 175.239 175.800 -0.034 0.000 1.174 201 F CA -1.154 56.845 58.000 -0.002 0.000 0.903 201 F CB 0.885 39.889 39.000 0.007 0.000 1.357 201 F HN 0.734 nan 8.300 nan 0.000 0.472 202 T N -0.547 114.092 114.554 0.142 0.000 2.950 202 T HA 0.832 5.182 4.350 -0.000 0.000 0.288 202 T C -0.883 173.977 174.700 0.266 0.000 1.035 202 T CA -0.692 61.439 62.100 0.051 0.000 1.028 202 T CB 1.800 70.567 68.868 -0.168 0.000 1.109 202 T HN 0.731 nan 8.240 nan 0.000 0.514 203 I N 1.862 122.581 120.570 0.249 0.000 2.478 203 I HA 0.365 4.535 4.170 -0.000 0.000 0.287 203 I C -0.385 175.886 176.117 0.256 0.000 1.042 203 I CA -0.687 60.827 61.300 0.356 0.000 1.067 203 I CB 1.901 40.090 38.000 0.316 0.000 1.233 203 I HN 0.941 nan 8.210 nan 0.000 0.431 204 E N 6.643 127.017 120.200 0.290 0.000 3.544 204 E HA 0.270 4.620 4.350 -0.000 0.000 0.264 204 E C -2.880 173.506 176.600 -0.356 0.000 1.225 204 E CA -1.637 54.786 56.400 0.039 0.000 1.045 204 E CB 0.802 30.605 29.700 0.171 0.000 1.338 204 E HN 0.208 nan 8.360 nan 0.000 0.395 205 P HA -0.048 nan 4.420 nan 0.000 0.264 205 P C -0.408 176.754 177.300 -0.230 0.000 1.193 205 P CA 0.346 63.004 63.100 -0.736 0.000 0.763 205 P CB 0.722 32.218 31.700 -0.341 0.000 0.810 206 M N 3.321 122.858 119.600 -0.105 0.000 2.101 206 M HA 0.311 4.791 4.480 -0.000 0.000 0.340 206 M C -0.507 175.784 176.300 -0.014 0.000 1.057 206 M CA -0.746 54.531 55.300 -0.038 0.000 0.984 206 M CB 1.739 34.339 32.600 -0.000 0.000 1.560 206 M HN 0.059 nan 8.290 nan 0.000 0.435 207 V N 3.920 123.807 119.914 -0.045 0.000 2.495 207 V HA 0.475 4.595 4.120 -0.000 0.000 0.298 207 V C -0.373 175.649 176.094 -0.121 0.000 1.031 207 V CA -1.005 61.264 62.300 -0.051 0.000 0.871 207 V CB 1.918 33.707 31.823 -0.056 0.000 0.988 207 V HN 0.750 nan 8.190 nan 0.000 0.432 208 N N 2.435 121.087 118.700 -0.080 0.000 2.456 208 N HA 0.543 5.283 4.740 -0.000 0.000 0.296 208 N C 0.838 176.278 175.510 -0.117 0.000 1.102 208 N CA -0.138 52.854 53.050 -0.097 0.000 0.924 208 N CB 2.126 40.597 38.487 -0.027 0.000 1.186 208 N HN 0.702 nan 8.380 nan 0.000 0.492 209 A N 1.159 123.886 122.820 -0.154 0.000 1.968 209 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 209 A C 1.271 178.958 177.584 0.173 0.000 1.169 209 A CA 1.629 53.647 52.037 -0.030 0.000 0.638 209 A CB -0.569 18.402 19.000 -0.048 0.000 0.812 209 A HN 0.646 nan 8.150 nan 0.000 0.446 210 G N -0.539 108.304 108.800 0.072 0.000 3.227 210 G HA2 0.410 4.370 3.960 -0.000 0.000 0.171 210 G HA3 0.410 4.370 3.960 -0.000 0.000 0.171 210 G C -0.136 174.798 174.900 0.057 0.000 1.463 210 G CA -0.606 44.535 45.100 0.068 0.000 1.016 210 G HN 0.329 nan 8.290 nan 0.000 0.594 211 K N 0.599 121.018 120.400 0.032 0.000 2.202 211 K HA 0.150 4.470 4.320 -0.000 0.000 0.264 211 K C 1.396 178.004 176.600 0.014 0.000 1.010 211 K CA -0.147 56.153 56.287 0.021 0.000 0.940 211 K CB 1.516 34.023 32.500 0.011 0.000 0.983 211 K HN 0.568 nan 8.250 nan 0.000 0.475 212 K N 0.428 120.832 120.400 0.006 0.000 2.283 212 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 212 K C -0.244 176.351 176.600 -0.008 0.000 1.048 212 K CA 0.955 57.239 56.287 -0.005 0.000 0.948 212 K CB 0.063 32.546 32.500 -0.029 0.000 0.742 212 K HN 0.353 nan 8.250 nan 0.000 0.458 213 E N 1.914 122.110 120.200 -0.007 0.000 2.452 213 E HA 0.085 4.435 4.350 -0.000 0.000 0.261 213 E C 0.190 176.795 176.600 0.009 0.000 0.987 213 E CA 0.221 56.619 56.400 -0.003 0.000 0.926 213 E CB 0.448 30.146 29.700 -0.003 0.000 0.934 213 E HN 0.458 nan 8.360 nan 0.000 0.452 214 I N -1.177 119.406 120.570 0.021 0.000 3.206 214 I HA 0.707 4.877 4.170 -0.000 0.000 0.313 214 I C -0.463 175.677 176.117 0.037 0.000 1.103 214 I CA -1.352 59.968 61.300 0.035 0.000 0.985 214 I CB 2.020 40.059 38.000 0.066 0.000 1.240 214 I HN 0.082 nan 8.210 nan 0.000 0.464 215 R N 0.902 121.427 120.500 0.042 0.000 2.668 215 R HA 0.531 4.871 4.340 -0.000 0.000 0.272 215 R C -1.421 174.912 176.300 0.054 0.000 1.019 215 R CA -0.763 55.361 56.100 0.040 0.000 0.894 215 R CB 2.339 32.655 30.300 0.026 0.000 1.228 215 R HN 0.784 nan 8.270 nan 0.000 0.460 216 T N 3.010 117.597 114.554 0.056 0.000 2.824 216 T HA 0.458 4.808 4.350 -0.000 0.000 0.280 216 T C 0.618 175.348 174.700 0.049 0.000 0.995 216 T CA -0.709 61.432 62.100 0.067 0.000 1.009 216 T CB 1.021 69.930 68.868 0.069 0.000 0.955 216 T HN 0.170 nan 8.240 nan 0.000 0.452 217 M N 2.098 121.736 119.600 0.063 0.000 2.163 217 M HA 0.314 4.794 4.480 -0.000 0.000 0.305 217 M C 1.474 177.800 176.300 0.044 0.000 1.166 217 M CA -0.188 55.145 55.300 0.055 0.000 1.132 217 M CB 0.124 32.768 32.600 0.073 0.000 1.413 217 M HN 0.582 nan 8.290 nan 0.000 0.478 218 K N 0.581 121.003 120.400 0.036 0.000 2.362 218 K HA -0.157 4.163 4.320 -0.000 0.000 0.200 218 K C 0.825 177.446 176.600 0.035 0.000 1.046 218 K CA 1.261 57.563 56.287 0.025 0.000 0.952 218 K CB -0.233 32.280 32.500 0.021 0.000 0.753 218 K HN 0.630 nan 8.250 nan 0.000 0.466 219 D N -0.295 120.146 120.400 0.069 0.000 2.371 219 D HA -0.049 4.591 4.640 -0.000 0.000 0.221 219 D C 1.231 177.599 176.300 0.114 0.000 0.986 219 D CA 0.920 54.987 54.000 0.113 0.000 0.899 219 D CB -0.131 40.762 40.800 0.155 0.000 0.902 219 D HN 0.238 nan 8.370 nan 0.000 0.530 220 G N -0.921 107.889 108.800 0.018 0.000 2.205 220 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.261 220 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.261 220 G C 0.643 175.359 174.900 -0.306 0.000 0.980 220 G CA 0.415 45.415 45.100 -0.168 0.000 0.632 220 G HN 0.414 nan 8.290 nan 0.000 0.533 221 W N -0.027 121.341 121.300 0.113 0.000 3.875 221 W HA 0.326 4.986 4.660 -0.000 0.000 0.221 221 W C 1.259 177.892 176.519 0.190 0.000 0.947 221 W CA 0.637 58.086 57.345 0.172 0.000 2.039 221 W CB -0.293 29.299 29.460 0.219 0.000 0.954 221 W HN 0.133 nan 8.180 nan 0.000 0.792 222 T N 3.181 117.969 114.554 0.390 0.000 2.778 222 T HA 0.212 4.562 4.350 -0.000 0.000 0.282 222 T C -0.048 174.738 174.700 0.142 0.000 0.983 222 T CA 0.283 62.524 62.100 0.235 0.000 1.193 222 T CB 0.312 69.279 68.868 0.166 0.000 0.938 222 T HN -0.313 nan 8.240 nan 0.000 0.523 223 V N 5.065 125.022 119.914 0.071 0.000 2.483 223 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 223 V C 0.243 176.332 176.094 -0.009 0.000 1.035 223 V CA -0.749 61.558 62.300 0.012 0.000 0.896 223 V CB 1.747 33.500 31.823 -0.117 0.000 0.986 223 V HN 0.756 nan 8.190 nan 0.000 0.447 224 K N 1.333 121.738 120.400 0.008 0.000 2.443 224 K HA 0.584 4.904 4.320 -0.000 0.000 0.251 224 K C -0.369 176.232 176.600 0.001 0.000 0.972 224 K CA -0.786 55.501 56.287 0.000 0.000 0.833 224 K CB 2.293 34.800 32.500 0.011 0.000 1.317 224 K HN 0.800 nan 8.250 nan 0.000 0.441 225 T N -1.261 113.289 114.554 -0.007 0.000 2.901 225 T HA 0.088 4.438 4.350 -0.000 0.000 0.301 225 T C 1.059 175.761 174.700 0.004 0.000 1.012 225 T CA -0.389 61.709 62.100 -0.003 0.000 1.135 225 T CB 1.247 70.109 68.868 -0.011 0.000 0.936 225 T HN 0.674 nan 8.240 nan 0.000 0.539 226 K N 1.351 121.755 120.400 0.007 0.000 2.097 226 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 226 K C 1.291 177.894 176.600 0.006 0.000 1.049 226 K CA 1.790 58.081 56.287 0.008 0.000 0.933 226 K CB -0.149 32.356 32.500 0.007 0.000 0.717 226 K HN 0.849 nan 8.250 nan 0.000 0.442 227 D N -0.221 120.182 120.400 0.006 0.000 2.325 227 D HA -0.040 4.600 4.640 -0.000 0.000 0.225 227 D C -0.327 175.976 176.300 0.005 0.000 1.096 227 D CA -0.051 53.953 54.000 0.006 0.000 0.844 227 D CB -0.143 40.662 40.800 0.009 0.000 0.925 227 D HN 0.156 nan 8.370 nan 0.000 0.513 228 R N -0.236 120.265 120.500 0.003 0.000 3.641 228 R HA -0.162 4.178 4.340 -0.000 0.000 0.286 228 R C -0.105 176.193 176.300 -0.003 0.000 1.153 228 R CA 0.891 56.991 56.100 0.001 0.000 0.775 228 R CB -2.731 27.571 30.300 0.003 0.000 1.215 228 R HN 0.525 nan 8.270 nan 0.000 0.474 229 S N -0.283 115.414 115.700 -0.004 0.000 2.652 229 S HA 0.571 5.041 4.470 -0.000 0.000 0.270 229 S C 0.784 175.367 174.600 -0.028 0.000 1.243 229 S CA -1.087 57.108 58.200 -0.008 0.000 0.999 229 S CB 1.459 64.660 63.200 0.002 0.000 0.973 229 S HN 0.256 nan 8.310 nan 0.000 0.544 230 L N 1.571 122.768 121.223 -0.042 0.000 2.467 230 L HA 0.410 4.750 4.340 -0.000 0.000 0.270 230 L C 0.681 177.487 176.870 -0.105 0.000 1.205 230 L CA -0.162 54.636 54.840 -0.069 0.000 0.828 230 L CB 0.967 42.978 42.059 -0.080 0.000 1.101 230 L HN 0.797 nan 8.230 nan 0.000 0.479 231 S N 0.715 116.352 115.700 -0.106 0.000 2.541 231 S HA 0.849 5.319 4.470 -0.000 0.000 0.280 231 S C -1.030 173.493 174.600 -0.127 0.000 1.112 231 S CA -0.374 57.753 58.200 -0.121 0.000 0.925 231 S CB 1.797 64.943 63.200 -0.089 0.000 1.067 231 S HN 0.735 nan 8.310 nan 0.000 0.479 232 A N 2.698 125.434 122.820 -0.139 0.000 2.515 232 A HA 0.895 5.215 4.320 -0.000 0.000 0.296 232 A C -1.070 176.454 177.584 -0.100 0.000 1.094 232 A CA -0.604 51.358 52.037 -0.124 0.000 0.718 232 A CB 1.959 20.896 19.000 -0.105 0.000 1.307 232 A HN 0.782 nan 8.150 nan 0.000 0.408 233 Q N 0.168 119.884 119.800 -0.140 0.000 2.386 233 Q HA 0.598 4.938 4.340 -0.000 0.000 0.274 233 Q C -2.400 173.458 176.000 -0.235 0.000 1.011 233 Q CA -0.431 55.306 55.803 -0.111 0.000 0.867 233 Q CB 1.828 30.496 28.738 -0.117 0.000 1.409 233 Q HN 0.730 nan 8.270 nan 0.000 0.395 234 Y N 0.543 120.758 120.300 -0.142 0.000 2.512 234 Y HA 0.536 5.086 4.550 0.000 0.000 0.348 234 Y C -0.669 175.142 175.900 -0.147 0.000 0.990 234 Y CA -0.606 57.390 58.100 -0.174 0.000 1.033 234 Y CB 2.500 40.834 38.460 -0.211 0.000 1.259 234 Y HN 0.670 nan 8.280 nan 0.000 0.461 235 E N 1.637 121.810 120.200 -0.045 0.000 2.343 235 E HA 0.431 4.781 4.350 -0.000 0.000 0.278 235 E C -2.033 174.485 176.600 -0.136 0.000 0.910 235 E CA -0.687 55.697 56.400 -0.027 0.000 0.757 235 E CB 1.573 31.298 29.700 0.042 0.000 1.218 235 E HN 0.693 nan 8.360 nan 0.000 0.435 236 H N 0.999 120.129 119.070 0.099 0.000 2.851 236 H HA 0.382 4.938 4.556 -0.000 0.000 0.372 236 H C -1.026 174.312 175.328 0.017 0.000 1.158 236 H CA -0.470 55.615 56.048 0.062 0.000 1.159 236 H CB 2.356 32.154 29.762 0.061 0.000 1.757 236 H HN 0.422 nan 8.280 nan 0.000 0.546 237 T N 4.047 118.692 114.554 0.153 0.000 2.829 237 T HA 0.573 4.923 4.350 -0.000 0.000 0.282 237 T C 0.661 175.324 174.700 -0.063 0.000 0.990 237 T CA -0.587 61.527 62.100 0.024 0.000 1.028 237 T CB 0.398 69.292 68.868 0.043 0.000 0.951 237 T HN 0.490 nan 8.240 nan 0.000 0.460 238 I N -0.246 120.207 120.570 -0.195 0.000 3.174 238 I HA 0.915 5.085 4.170 -0.000 0.000 0.313 238 I C -1.347 174.590 176.117 -0.301 0.000 1.155 238 I CA -1.342 59.804 61.300 -0.256 0.000 0.977 238 I CB 2.194 39.995 38.000 -0.332 0.000 1.248 238 I HN 0.412 nan 8.210 nan 0.000 0.453 239 V N 3.477 123.256 119.914 -0.225 0.000 2.709 239 V HA 0.522 4.642 4.120 -0.000 0.000 0.308 239 V C -0.597 175.416 176.094 -0.135 0.000 1.062 239 V CA -0.530 61.674 62.300 -0.160 0.000 0.901 239 V CB 2.093 33.863 31.823 -0.089 0.000 1.003 239 V HN 0.620 nan 8.190 nan 0.000 0.425 240 V N 6.640 126.508 119.914 -0.077 0.000 2.508 240 V HA 0.386 4.506 4.120 -0.000 0.000 0.281 240 V C 0.909 177.003 176.094 0.000 0.000 1.041 240 V CA 0.565 62.860 62.300 -0.009 0.000 1.016 240 V CB 1.169 33.042 31.823 0.085 0.000 0.984 240 V HN 1.104 nan 8.190 nan 0.000 0.478 241 T N 0.439 114.994 114.554 0.002 0.000 2.893 241 T HA 0.280 4.630 4.350 -0.000 0.000 0.279 241 T C 0.743 175.454 174.700 0.018 0.000 0.991 241 T CA -0.679 61.422 62.100 0.001 0.000 0.950 241 T CB 1.086 69.948 68.868 -0.010 0.000 1.223 241 T HN 0.526 nan 8.240 nan 0.000 0.585 242 D N 1.136 121.544 120.400 0.013 0.000 2.264 242 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 242 D C 1.058 177.374 176.300 0.028 0.000 0.966 242 D CA 1.132 55.142 54.000 0.018 0.000 0.864 242 D CB -0.086 40.720 40.800 0.010 0.000 0.933 242 D HN 0.744 nan 8.370 nan 0.000 0.499 243 N N -0.927 117.797 118.700 0.039 0.000 2.307 243 N HA 0.211 4.951 4.740 -0.000 0.000 0.248 243 N C 0.626 176.223 175.510 0.146 0.000 1.322 243 N CA 0.045 53.137 53.050 0.071 0.000 0.861 243 N CB 1.013 39.533 38.487 0.054 0.000 1.303 243 N HN 0.135 nan 8.380 nan 0.000 0.498 244 G N -0.125 108.751 108.800 0.127 0.000 2.579 244 G HA2 0.320 4.280 3.960 -0.000 0.000 0.080 244 G HA3 0.320 4.280 3.960 -0.000 0.000 0.080 244 G C -1.611 173.336 174.900 0.078 0.000 1.040 244 G CA 0.032 45.252 45.100 0.201 0.000 1.118 244 G HN 0.912 nan 8.290 nan 0.000 0.485 245 C N -1.109 118.204 119.300 0.021 0.000 3.321 245 C HA 0.885 5.345 4.460 -0.000 0.000 0.329 245 C C -1.112 173.833 174.990 -0.076 0.000 1.394 245 C CA -0.550 58.445 59.018 -0.038 0.000 1.291 245 C CB 1.290 28.996 27.740 -0.057 0.000 1.606 245 C HN 1.127 nan 8.230 nan 0.000 0.463 246 E N 0.931 121.070 120.200 -0.102 0.000 2.224 246 E HA 0.624 4.974 4.350 -0.000 0.000 0.265 246 E C -1.188 175.328 176.600 -0.141 0.000 0.878 246 E CA -0.589 55.744 56.400 -0.113 0.000 0.759 246 E CB 1.344 30.988 29.700 -0.094 0.000 1.164 246 E HN 0.700 nan 8.360 nan 0.000 0.414 247 I N 6.234 126.703 120.570 -0.168 0.000 2.396 247 I HA 0.048 4.218 4.170 -0.000 0.000 0.289 247 I C 1.000 177.014 176.117 -0.172 0.000 1.056 247 I CA -0.043 61.129 61.300 -0.214 0.000 1.365 247 I CB 0.809 38.601 38.000 -0.346 0.000 1.407 247 I HN 0.642 nan 8.210 nan 0.000 0.509 248 L N 4.754 125.903 121.223 -0.124 0.000 2.567 248 L HA 0.042 4.381 4.340 -0.000 0.000 0.225 248 L C 1.373 178.221 176.870 -0.037 0.000 1.119 248 L CA 0.443 55.239 54.840 -0.073 0.000 0.871 248 L CB -0.378 41.651 42.059 -0.051 0.000 1.036 248 L HN 0.736 nan 8.230 nan 0.000 0.459 249 T N -2.792 111.744 114.554 -0.029 0.000 3.266 249 T HA 0.279 4.629 4.350 -0.000 0.000 0.278 249 T C 0.021 174.760 174.700 0.066 0.000 1.010 249 T CA -0.368 61.783 62.100 0.084 0.000 0.909 249 T CB -0.039 68.976 68.868 0.245 0.000 1.122 249 T HN -0.080 nan 8.240 nan 0.000 0.536 250 L N 2.598 123.750 121.223 -0.119 0.000 2.485 250 L HA 0.409 4.749 4.340 -0.000 0.000 0.275 250 L C 0.308 177.198 176.870 0.034 0.000 1.207 250 L CA 0.346 55.112 54.840 -0.123 0.000 0.855 250 L CB 0.361 42.319 42.059 -0.169 0.000 1.114 250 L HN 0.271 nan 8.230 nan 0.000 0.485 251 R N 2.724 123.281 120.500 0.095 0.000 2.902 251 R HA 0.313 4.653 4.340 -0.000 0.000 0.258 251 R C 0.623 176.955 176.300 0.054 0.000 1.071 251 R CA -1.049 55.103 56.100 0.086 0.000 1.024 251 R CB 0.879 31.249 30.300 0.116 0.000 1.184 251 R HN 0.425 nan 8.270 nan 0.000 0.492 252 K N 1.656 122.081 120.400 0.041 0.000 2.103 252 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 252 K C 0.910 177.531 176.600 0.034 0.000 1.048 252 K CA 2.065 58.368 56.287 0.027 0.000 0.930 252 K CB -0.146 32.366 32.500 0.020 0.000 0.716 252 K HN 0.751 nan 8.250 nan 0.000 0.444 253 D N -0.296 120.133 120.400 0.050 0.000 2.355 253 D HA -0.089 4.551 4.640 -0.000 0.000 0.218 253 D C -0.202 176.149 176.300 0.086 0.000 1.004 253 D CA -0.021 54.011 54.000 0.055 0.000 0.880 253 D CB -0.144 40.684 40.800 0.046 0.000 0.911 253 D HN 0.023 nan 8.370 nan 0.000 0.528 254 D N 1.491 121.959 120.400 0.114 0.000 2.399 254 D HA 0.012 4.652 4.640 -0.000 0.000 0.241 254 D C 0.693 177.055 176.300 0.105 0.000 1.133 254 D CA 0.695 54.804 54.000 0.182 0.000 0.890 254 D CB 1.420 42.316 40.800 0.161 0.000 1.201 254 D HN 0.173 nan 8.370 nan 0.000 0.432 255 T N -0.011 114.640 114.554 0.162 0.000 3.268 255 T HA 0.486 4.835 4.350 -0.000 0.000 0.258 255 T C 0.361 174.994 174.700 -0.112 0.000 0.966 255 T CA -0.561 61.578 62.100 0.064 0.000 0.952 255 T CB -0.290 68.662 68.868 0.141 0.000 1.132 255 T HN 0.323 nan 8.240 nan 0.000 0.536 256 I N 0.781 121.189 120.570 -0.270 0.000 2.752 256 I HA 0.514 4.684 4.170 -0.000 0.000 0.295 256 I C -2.852 173.103 176.117 -0.271 0.000 1.219 256 I CA -2.827 58.224 61.300 -0.414 0.000 1.030 256 I CB 2.683 40.140 38.000 -0.905 0.000 1.259 256 I HN -0.004 nan 8.210 nan 0.000 0.423 257 P HA 0.255 nan 4.420 nan 0.000 0.272 257 P C -0.022 177.166 177.300 -0.187 0.000 1.223 257 P CA -0.202 62.796 63.100 -0.169 0.000 0.784 257 P CB 1.006 32.618 31.700 -0.147 0.000 0.923 258 A N 2.068 124.796 122.820 -0.154 0.000 1.898 258 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 258 A C 0.835 178.330 177.584 -0.148 0.000 1.181 258 A CA 1.422 53.364 52.037 -0.159 0.000 0.620 258 A CB -0.844 18.083 19.000 -0.122 0.000 0.819 258 A HN 0.492 nan 8.150 nan 0.000 0.442 259 I N 0.211 120.705 120.570 -0.126 0.000 2.321 259 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 259 I C -0.580 175.459 176.117 -0.131 0.000 0.998 259 I CA -0.195 61.037 61.300 -0.114 0.000 1.227 259 I CB 1.471 39.417 38.000 -0.090 0.000 1.368 259 I HN 0.137 nan 8.210 nan 0.000 0.466 260 I N 5.231 125.720 120.570 -0.136 0.000 2.354 260 I HA 0.318 4.487 4.170 -0.000 0.000 0.286 260 I C 0.186 176.184 176.117 -0.197 0.000 1.007 260 I CA -0.279 60.911 61.300 -0.183 0.000 1.167 260 I CB 1.296 39.190 38.000 -0.176 0.000 1.320 260 I HN 0.512 nan 8.210 nan 0.000 0.458 261 S N 4.875 120.437 115.700 -0.231 0.000 2.608 261 S HA 0.427 4.897 4.470 -0.000 0.000 0.291 261 S C 0.230 174.629 174.600 -0.335 0.000 1.146 261 S CA -0.448 57.644 58.200 -0.181 0.000 1.043 261 S CB 0.799 63.938 63.200 -0.101 0.000 1.037 261 S HN 0.590 nan 8.310 nan 0.000 0.520 262 H N 1.810 120.865 119.070 -0.025 0.000 2.475 262 H HA 0.294 4.849 4.556 -0.000 0.000 0.276 262 H C -0.573 174.745 175.328 -0.016 0.000 1.126 262 H CA -0.431 55.606 56.048 -0.020 0.000 1.023 262 H CB 0.112 29.866 29.762 -0.014 0.000 1.669 262 H HN 0.552 nan 8.280 nan 0.000 0.573 263 D N 0.000 120.423 120.400 0.039 0.000 6.856 263 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 263 D CA 0.000 54.015 54.000 0.024 0.000 0.868 263 D CB 0.000 40.802 40.800 0.003 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683