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 2dec_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTLIEIKQT PDGIIKADKV FNKVKDKISL PNRILYLGCG SSHFLSKLLA DATA SEQUENCE MVTNMHGGLG IALPCSEFLY SKETYPIGEV ELAVGISRSG ETTEILLALE DATA SEQUENCE KINVKKLGIT TRESSLTRMC DYSLVVPAIE ESVVMTHSFT SFYFAYLQLL DATA SEQUENCE RYSYGLPPLN AGEISKATEK SLEYERYIRE IVESFDFQNI IFLGSGLLYP DATA SEQUENCE VALEASLKMK EMSIFWSEAY PTFEVRHGFK AIADEKTLVV LMVEEPFEWH DATA SEQUENCE EKLVKEFKNQ GAKVLVISNS PQDLGQDYSI ELPRLSKDAN PIPYLPIVQL DATA SEQUENCE LSYYKAVSRG LNPDNPRFLD KVVRW 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 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 K N 0.450 120.829 120.400 -0.035 0.000 2.074 2 K HA -0.056 4.267 4.320 0.006 0.000 0.209 2 K C 1.824 178.364 176.600 -0.099 0.000 1.048 2 K CA 2.502 58.755 56.287 -0.058 0.000 0.926 2 K CB -0.799 31.685 32.500 -0.027 0.000 0.713 2 K HN 0.783 nan 8.250 nan 0.000 0.444 3 T N 2.220 116.726 114.554 -0.081 0.000 2.720 3 T HA -0.159 4.194 4.350 0.006 0.000 0.268 3 T C 1.842 176.353 174.700 -0.315 0.000 1.037 3 T CA 1.187 63.216 62.100 -0.119 0.000 1.144 3 T CB -0.254 68.621 68.868 0.012 0.000 0.864 3 T HN 0.066 nan 8.240 nan 0.000 0.444 4 L N 0.867 121.751 121.223 -0.565 0.000 2.056 4 L HA 0.115 4.459 4.340 0.006 0.000 0.207 4 L C 2.152 178.799 176.870 -0.372 0.000 1.078 4 L CA 1.397 55.800 54.840 -0.729 0.000 0.749 4 L CB -0.625 40.847 42.059 -0.977 0.000 0.901 4 L HN 0.270 nan 8.230 nan 0.000 0.433 5 I N -0.570 119.840 120.570 -0.266 0.000 2.208 5 I HA -0.309 3.864 4.170 0.006 0.000 0.245 5 I C 2.314 178.288 176.117 -0.238 0.000 1.097 5 I CA 1.486 62.668 61.300 -0.196 0.000 1.363 5 I CB -0.269 37.648 38.000 -0.139 0.000 1.051 5 I HN 0.357 nan 8.210 nan 0.000 0.413 6 E N 0.753 120.796 120.200 -0.260 0.000 2.106 6 E HA -0.155 4.199 4.350 0.006 0.000 0.192 6 E C 2.253 178.604 176.600 -0.416 0.000 0.984 6 E CA 1.005 57.172 56.400 -0.388 0.000 0.806 6 E CB 0.013 29.581 29.700 -0.220 0.000 0.750 6 E HN 0.463 nan 8.360 nan 0.000 0.458 7 I N 1.147 121.565 120.570 -0.254 0.000 2.226 7 I HA -0.277 3.897 4.170 0.006 0.000 0.245 7 I C 1.916 177.941 176.117 -0.154 0.000 1.100 7 I CA 1.211 62.410 61.300 -0.169 0.000 1.374 7 I CB -0.134 37.767 38.000 -0.165 0.000 1.057 7 I HN -0.011 nan 8.210 nan 0.000 0.413 8 K N 0.468 120.763 120.400 -0.176 0.000 2.504 8 K HA -0.111 4.213 4.320 0.006 0.000 0.195 8 K C 1.544 178.067 176.600 -0.128 0.000 1.036 8 K CA 0.624 56.836 56.287 -0.124 0.000 0.984 8 K CB -0.040 32.393 32.500 -0.111 0.000 0.788 8 K HN 0.461 nan 8.250 nan 0.000 0.488 9 Q N -0.234 119.433 119.800 -0.223 0.000 2.360 9 Q HA 0.025 4.368 4.340 0.006 0.000 0.202 9 Q C 1.183 177.163 176.000 -0.033 0.000 0.915 9 Q CA 0.327 56.013 55.803 -0.195 0.000 0.943 9 Q CB 0.378 28.878 28.738 -0.397 0.000 1.064 9 Q HN 0.201 nan 8.270 nan 0.000 0.511 10 T N 1.696 116.245 114.554 -0.009 0.000 2.665 10 T HA -0.145 4.209 4.350 0.006 0.000 0.268 10 T C -1.004 173.731 174.700 0.059 0.000 1.035 10 T CA 1.347 63.503 62.100 0.093 0.000 1.151 10 T CB -1.034 67.867 68.868 0.055 0.000 0.862 10 T HN 0.249 nan 8.240 nan 0.000 0.438 11 P HA -0.086 nan 4.420 nan 0.000 0.215 11 P C 1.103 178.409 177.300 0.010 0.000 1.157 11 P CA 1.245 64.343 63.100 -0.004 0.000 0.874 11 P CB -0.077 31.616 31.700 -0.011 0.000 0.790 12 D N -1.095 119.325 120.400 0.033 0.000 2.178 12 D HA -0.084 4.560 4.640 0.006 0.000 0.202 12 D C 2.149 178.500 176.300 0.085 0.000 0.974 12 D CA 1.417 55.447 54.000 0.050 0.000 0.841 12 D CB -0.930 39.899 40.800 0.048 0.000 0.953 12 D HN 0.012 nan 8.370 nan 0.000 0.478 13 G N 0.617 109.496 108.800 0.133 0.000 2.422 13 G HA2 -0.194 3.770 3.960 0.006 0.000 0.218 13 G HA3 -0.194 3.770 3.960 0.006 0.000 0.218 13 G C 1.544 176.502 174.900 0.097 0.000 1.146 13 G CA 0.528 45.711 45.100 0.138 0.000 0.769 13 G HN 0.264 nan 8.290 nan 0.000 0.547 14 I N 1.358 121.950 120.570 0.037 0.000 2.226 14 I HA -0.087 4.086 4.170 0.006 0.000 0.245 14 I C 2.701 178.848 176.117 0.050 0.000 1.100 14 I CA 0.704 61.969 61.300 -0.058 0.000 1.374 14 I CB -0.787 37.041 38.000 -0.287 0.000 1.057 14 I HN 0.100 nan 8.210 nan 0.000 0.413 15 I N 1.012 121.611 120.570 0.048 0.000 2.252 15 I HA -0.235 3.939 4.170 0.006 0.000 0.245 15 I C 2.408 178.600 176.117 0.126 0.000 1.102 15 I CA 1.287 62.639 61.300 0.087 0.000 1.385 15 I CB -1.128 36.905 38.000 0.054 0.000 1.064 15 I HN 0.268 nan 8.210 nan 0.000 0.414 16 K N 0.931 121.400 120.400 0.116 0.000 2.057 16 K HA -0.115 4.209 4.320 0.006 0.000 0.207 16 K C 2.239 178.931 176.600 0.153 0.000 1.049 16 K CA 1.535 57.892 56.287 0.117 0.000 0.931 16 K CB -0.184 32.378 32.500 0.104 0.000 0.714 16 K HN 0.284 nan 8.250 nan 0.000 0.440 17 A N 1.682 124.627 122.820 0.209 0.000 1.902 17 A HA -0.241 4.083 4.320 0.006 0.000 0.217 17 A C 1.863 179.605 177.584 0.264 0.000 1.181 17 A CA 2.067 54.261 52.037 0.263 0.000 0.623 17 A CB -0.600 18.637 19.000 0.395 0.000 0.818 17 A HN 0.287 nan 8.150 nan 0.000 0.443 18 D N -0.699 119.912 120.400 0.351 0.000 2.144 18 D HA -0.169 4.474 4.640 0.006 0.000 0.199 18 D C 1.947 178.383 176.300 0.227 0.000 0.984 18 D CA 1.593 55.795 54.000 0.337 0.000 0.834 18 D CB -0.099 40.938 40.800 0.396 0.000 0.955 18 D HN 0.512 nan 8.370 nan 0.000 0.465 19 K N -0.280 120.210 120.400 0.149 0.000 2.026 19 K HA -0.107 4.217 4.320 0.006 0.000 0.208 19 K C 1.971 178.589 176.600 0.030 0.000 1.048 19 K CA 1.115 57.443 56.287 0.068 0.000 0.929 19 K CB -0.065 32.471 32.500 0.061 0.000 0.713 19 K HN 0.011 nan 8.250 nan 0.000 0.439 20 V N 1.445 121.399 119.914 0.067 0.000 2.343 20 V HA -0.236 3.887 4.120 0.006 0.000 0.247 20 V C 2.092 178.193 176.094 0.012 0.000 1.051 20 V CA 1.910 64.233 62.300 0.038 0.000 1.036 20 V CB -0.711 31.154 31.823 0.070 0.000 0.654 20 V HN 0.385 nan 8.190 nan 0.000 0.451 21 F N 2.177 122.069 119.950 -0.096 0.000 2.069 21 F HA -0.216 4.314 4.527 0.006 0.000 0.298 21 F C 2.268 177.943 175.800 -0.208 0.000 1.113 21 F CA 2.081 59.974 58.000 -0.178 0.000 1.214 21 F CB -0.750 38.105 39.000 -0.241 0.000 0.978 21 F HN 0.167 nan 8.300 nan 0.000 0.474 22 N N 0.803 119.093 118.700 -0.684 0.000 2.289 22 N HA -0.150 4.593 4.740 0.006 0.000 0.184 22 N C 1.737 176.962 175.510 -0.475 0.000 1.016 22 N CA 1.228 53.806 53.050 -0.787 0.000 0.872 22 N CB -0.253 37.988 38.487 -0.411 0.000 0.973 22 N HN 0.495 nan 8.380 nan 0.000 0.433 23 K N 0.453 120.682 120.400 -0.286 0.000 2.103 23 K HA -0.025 4.298 4.320 0.006 0.000 0.204 23 K C 1.871 178.360 176.600 -0.185 0.000 1.052 23 K CA 0.943 57.120 56.287 -0.183 0.000 0.945 23 K CB 0.205 32.646 32.500 -0.097 0.000 0.722 23 K HN 0.131 nan 8.250 nan 0.000 0.443 24 V N -0.825 118.964 119.914 -0.208 0.000 3.643 24 V HA 0.029 4.153 4.120 0.006 0.000 0.280 24 V C 1.823 177.780 176.094 -0.228 0.000 1.351 24 V CA 0.228 62.426 62.300 -0.169 0.000 1.073 24 V CB -0.061 31.704 31.823 -0.097 0.000 0.863 24 V HN 0.177 nan 8.190 nan 0.000 0.436 25 K N 0.769 120.935 120.400 -0.391 0.000 2.160 25 K HA -0.207 4.117 4.320 0.006 0.000 0.206 25 K C 1.122 177.634 176.600 -0.148 0.000 1.047 25 K CA 2.317 58.358 56.287 -0.410 0.000 0.930 25 K CB -0.488 31.345 32.500 -1.111 0.000 0.720 25 K HN 0.454 nan 8.250 nan 0.000 0.450 26 D N 0.430 120.740 120.400 -0.150 0.000 2.342 26 D HA 0.076 4.720 4.640 0.006 0.000 0.221 26 D C 0.713 176.969 176.300 -0.073 0.000 1.101 26 D CA 0.341 54.323 54.000 -0.030 0.000 0.837 26 D CB 0.646 41.431 40.800 -0.025 0.000 0.938 26 D HN 0.384 nan 8.370 nan 0.000 0.508 27 K N -0.251 120.065 120.400 -0.139 0.000 2.399 27 K HA 0.275 4.599 4.320 0.006 0.000 0.196 27 K C 0.606 176.948 176.600 -0.430 0.000 1.103 27 K CA 0.331 56.500 56.287 -0.198 0.000 0.986 27 K CB 1.753 34.167 32.500 -0.143 0.000 0.952 27 K HN 0.009 nan 8.250 nan 0.000 0.541 28 I N 0.565 120.917 120.570 -0.364 0.000 2.466 28 I HA 0.160 4.333 4.170 0.006 0.000 0.289 28 I C -0.810 175.200 176.117 -0.177 0.000 1.026 28 I CA -0.800 60.248 61.300 -0.421 0.000 1.078 28 I CB 2.208 39.978 38.000 -0.383 0.000 1.249 28 I HN -0.182 nan 8.210 nan 0.000 0.429 29 S N 7.251 122.870 115.700 -0.135 0.000 2.640 29 S HA 0.567 5.041 4.470 0.006 0.000 0.320 29 S C -0.539 174.053 174.600 -0.014 0.000 1.097 29 S CA -0.630 57.544 58.200 -0.043 0.000 1.092 29 S CB 0.450 63.631 63.200 -0.031 0.000 0.988 29 S HN 0.456 nan 8.310 nan 0.000 0.470 30 L N 7.358 128.582 121.223 0.002 0.000 2.410 30 L HA 0.361 4.704 4.340 0.006 0.000 0.273 30 L C -1.508 175.464 176.870 0.170 0.000 1.152 30 L CA -1.329 53.538 54.840 0.045 0.000 0.855 30 L CB 0.243 42.267 42.059 -0.057 0.000 1.129 30 L HN 0.516 nan 8.230 nan 0.000 0.463 31 P HA 0.104 nan 4.420 nan 0.000 0.306 31 P C -0.047 177.373 177.300 0.200 0.000 1.309 31 P CA -0.616 62.564 63.100 0.133 0.000 0.759 31 P CB 1.054 32.793 31.700 0.065 0.000 1.314 32 N N -0.290 118.460 118.700 0.083 0.000 2.109 32 N HA -0.079 4.665 4.740 0.006 0.000 0.188 32 N C 0.237 175.820 175.510 0.122 0.000 1.034 32 N CA 0.522 53.610 53.050 0.063 0.000 0.846 32 N CB 0.101 38.578 38.487 -0.018 0.000 1.010 32 N HN 0.300 nan 8.380 nan 0.000 0.425 33 R N 1.091 121.638 120.500 0.078 0.000 2.198 33 R HA 0.423 4.766 4.340 0.006 0.000 0.339 33 R C -0.833 175.489 176.300 0.036 0.000 1.020 33 R CA -0.074 56.067 56.100 0.068 0.000 0.864 33 R CB 1.178 31.505 30.300 0.045 0.000 1.105 33 R HN 0.267 nan 8.270 nan 0.000 0.463 34 I N 3.882 124.467 120.570 0.026 0.000 2.545 34 I HA 0.274 4.447 4.170 0.006 0.000 0.292 34 I C -0.940 175.029 176.117 -0.246 0.000 1.040 34 I CA -1.284 59.929 61.300 -0.145 0.000 1.068 34 I CB 2.087 39.961 38.000 -0.210 0.000 1.251 34 I HN 0.308 nan 8.210 nan 0.000 0.424 35 L N 7.076 128.093 121.223 -0.342 0.000 2.307 35 L HA 0.510 4.853 4.340 0.006 0.000 0.284 35 L C -1.582 175.005 176.870 -0.473 0.000 1.023 35 L CA -0.065 54.609 54.840 -0.276 0.000 0.810 35 L CB 0.756 42.688 42.059 -0.212 0.000 1.231 35 L HN 0.305 nan 8.230 nan 0.000 0.423 36 Y N 5.613 125.844 120.300 -0.116 0.000 2.335 36 Y HA 0.634 5.187 4.550 0.005 0.000 0.338 36 Y C -0.533 175.278 175.900 -0.148 0.000 0.977 36 Y CA -0.579 57.435 58.100 -0.145 0.000 1.114 36 Y CB 1.513 39.892 38.460 -0.134 0.000 1.182 36 Y HN 0.420 nan 8.280 nan 0.000 0.463 37 L N 3.285 124.473 121.223 -0.058 0.000 2.362 37 L HA 0.955 5.298 4.340 0.006 0.000 0.275 37 L C 0.174 177.019 176.870 -0.042 0.000 0.998 37 L CA -0.642 54.138 54.840 -0.100 0.000 0.820 37 L CB 2.149 44.062 42.059 -0.244 0.000 1.270 37 L HN 0.834 nan 8.230 nan 0.000 0.415 38 G N 1.279 110.076 108.800 -0.005 0.000 2.576 38 G HA2 0.565 4.529 3.960 0.006 0.000 0.290 38 G HA3 0.565 4.529 3.960 0.006 0.000 0.290 38 G C -1.972 172.934 174.900 0.010 0.000 1.442 38 G CA -0.410 44.697 45.100 0.012 0.000 0.792 38 G HN 0.576 nan 8.290 nan 0.000 0.491 39 C N -0.112 119.192 119.300 0.007 0.000 2.634 39 C HA 0.970 5.433 4.460 0.006 0.000 0.313 39 C C 1.378 176.342 174.990 -0.045 0.000 1.198 39 C CA 0.686 59.692 59.018 -0.020 0.000 1.605 39 C CB 0.659 28.406 27.740 0.011 0.000 2.196 39 C HN 2.191 nan 8.230 nan 0.000 0.486 40 G N 2.192 110.917 108.800 -0.126 0.000 2.622 40 G HA2 -0.367 3.597 3.960 0.006 0.000 0.307 40 G HA3 -0.367 3.597 3.960 0.006 0.000 0.307 40 G C 1.401 176.108 174.900 -0.321 0.000 1.226 40 G CA 0.994 45.969 45.100 -0.208 0.000 0.997 40 G HN 1.223 nan 8.290 nan 0.000 0.551 41 S N -0.349 115.299 115.700 -0.087 0.000 2.400 41 S HA -0.087 4.386 4.470 0.006 0.000 0.232 41 S C 2.514 177.214 174.600 0.166 0.000 1.025 41 S CA 2.335 60.601 58.200 0.110 0.000 0.993 41 S CB -0.463 62.858 63.200 0.202 0.000 0.808 41 S HN 0.938 nan 8.310 nan 0.000 0.478 42 S N -0.334 115.407 115.700 0.068 0.000 2.481 42 S HA -0.025 4.448 4.470 0.006 0.000 0.231 42 S C 1.567 176.179 174.600 0.019 0.000 0.996 42 S CA 0.618 58.848 58.200 0.050 0.000 0.942 42 S CB -0.459 62.779 63.200 0.064 0.000 0.768 42 S HN 0.769 nan 8.310 nan 0.000 0.520 43 H N -0.203 118.779 119.070 -0.147 0.000 2.372 43 H HA -0.009 4.550 4.556 0.005 0.000 0.301 43 H C 1.431 176.739 175.328 -0.034 0.000 1.065 43 H CA 1.165 57.118 56.048 -0.158 0.000 1.364 43 H CB -0.089 29.500 29.762 -0.287 0.000 1.406 43 H HN 0.351 nan 8.280 nan 0.000 0.521 44 F N 0.802 120.657 119.950 -0.159 0.000 2.234 44 F HA -0.127 4.403 4.527 0.004 0.000 0.299 44 F C 2.477 178.220 175.800 -0.094 0.000 1.087 44 F CA 0.431 58.311 58.000 -0.201 0.000 1.340 44 F CB -0.863 38.103 39.000 -0.057 0.000 1.031 44 F HN 0.209 nan 8.300 nan 0.000 0.500 45 L N -0.494 120.776 121.223 0.078 0.000 2.093 45 L HA -0.116 4.227 4.340 0.006 0.000 0.208 45 L C 2.317 179.038 176.870 -0.247 0.000 1.085 45 L CA 1.603 56.247 54.840 -0.326 0.000 0.755 45 L CB -1.121 40.550 42.059 -0.647 0.000 0.904 45 L HN -0.050 nan 8.230 nan 0.000 0.435 46 S N -0.299 115.299 115.700 -0.169 0.000 2.368 46 S HA -0.190 4.283 4.470 0.006 0.000 0.225 46 S C 1.888 176.345 174.600 -0.238 0.000 1.030 46 S CA 1.506 59.602 58.200 -0.174 0.000 0.999 46 S CB -0.233 62.976 63.200 0.015 0.000 0.844 46 S HN 0.485 nan 8.310 nan 0.000 0.459 47 K N 0.560 120.849 120.400 -0.185 0.000 2.057 47 K HA -0.036 4.288 4.320 0.006 0.000 0.207 47 K C 2.080 178.586 176.600 -0.156 0.000 1.049 47 K CA 0.920 57.118 56.287 -0.148 0.000 0.931 47 K CB -0.330 32.077 32.500 -0.156 0.000 0.714 47 K HN 0.183 nan 8.250 nan 0.000 0.440 48 L N 1.504 122.628 121.223 -0.166 0.000 2.046 48 L HA -0.129 4.214 4.340 0.006 0.000 0.208 48 L C 1.842 178.630 176.870 -0.137 0.000 1.077 48 L CA 1.525 56.273 54.840 -0.154 0.000 0.747 48 L CB -0.312 41.623 42.059 -0.207 0.000 0.896 48 L HN 0.126 nan 8.230 nan 0.000 0.432 49 L N -0.823 120.226 121.223 -0.291 0.000 2.093 49 L HA -0.145 4.198 4.340 0.006 0.000 0.208 49 L C 2.661 179.158 176.870 -0.622 0.000 1.085 49 L CA 1.059 55.612 54.840 -0.480 0.000 0.755 49 L CB -0.963 40.494 42.059 -1.002 0.000 0.904 49 L HN 0.369 nan 8.230 nan 0.000 0.435 50 A N -0.019 122.400 122.820 -0.669 0.000 1.902 50 A HA -0.225 4.099 4.320 0.006 0.000 0.217 50 A C 2.324 179.878 177.584 -0.050 0.000 1.181 50 A CA 1.680 53.560 52.037 -0.263 0.000 0.623 50 A CB -0.445 18.523 19.000 -0.053 0.000 0.818 50 A HN 0.316 nan 8.150 nan 0.000 0.443 51 M N -1.222 118.344 119.600 -0.057 0.000 2.117 51 M HA -0.117 4.367 4.480 0.006 0.000 0.262 51 M C 2.160 178.462 176.300 0.003 0.000 1.065 51 M CA 1.521 56.820 55.300 -0.001 0.000 1.114 51 M CB -0.429 32.170 32.600 -0.003 0.000 1.361 51 M HN 0.293 nan 8.290 nan 0.000 0.408 52 V N 0.017 119.933 119.914 0.003 0.000 2.667 52 V HA -0.190 3.934 4.120 0.006 0.000 0.252 52 V C 2.047 178.154 176.094 0.023 0.000 1.065 52 V CA 2.007 64.304 62.300 -0.006 0.000 1.083 52 V CB -0.401 31.484 31.823 0.103 0.000 0.692 52 V HN 0.512 nan 8.190 nan 0.000 0.468 53 T N 0.676 115.287 114.554 0.095 0.000 2.777 53 T HA -0.122 4.231 4.350 0.006 0.000 0.266 53 T C 1.746 176.584 174.700 0.229 0.000 1.040 53 T CA 1.610 63.836 62.100 0.210 0.000 1.141 53 T CB -0.331 68.721 68.868 0.307 0.000 0.868 53 T HN 0.502 nan 8.240 nan 0.000 0.444 54 N N 1.171 119.960 118.700 0.148 0.000 2.188 54 N HA 0.006 4.749 4.740 0.006 0.000 0.184 54 N C 1.832 177.397 175.510 0.091 0.000 1.018 54 N CA 0.797 53.922 53.050 0.126 0.000 0.858 54 N CB -0.400 38.143 38.487 0.093 0.000 0.989 54 N HN 0.380 nan 8.380 nan 0.000 0.426 55 M N 0.438 120.049 119.600 0.018 0.000 2.149 55 M HA -0.152 4.331 4.480 0.006 0.000 0.261 55 M C 0.769 177.048 176.300 -0.035 0.000 1.064 55 M CA 1.627 56.887 55.300 -0.067 0.000 1.102 55 M CB -0.037 32.438 32.600 -0.208 0.000 1.369 55 M HN 0.111 nan 8.290 nan 0.000 0.408 56 H N -0.496 118.661 119.070 0.145 0.000 2.536 56 H HA 0.279 4.839 4.556 0.006 0.000 0.276 56 H C 1.359 176.832 175.328 0.242 0.000 1.019 56 H CA 0.757 56.923 56.048 0.198 0.000 1.159 56 H CB -0.122 29.769 29.762 0.215 0.000 1.373 56 H HN 0.687 nan 8.280 nan 0.000 0.584 57 G N -0.272 108.684 108.800 0.259 0.000 2.176 57 G HA2 -0.223 3.740 3.960 0.006 0.000 0.232 57 G HA3 -0.223 3.740 3.960 0.006 0.000 0.232 57 G C 0.872 175.838 174.900 0.110 0.000 0.986 57 G CA 0.103 45.288 45.100 0.140 0.000 0.643 57 G HN 0.739 nan 8.290 nan 0.000 0.522 58 G N -0.992 107.968 108.800 0.267 0.000 2.531 58 G HA2 0.634 4.598 3.960 0.006 0.000 0.281 58 G HA3 0.634 4.598 3.960 0.006 0.000 0.281 58 G C -0.569 174.445 174.900 0.190 0.000 1.382 58 G CA -0.377 44.868 45.100 0.242 0.000 1.045 58 G HN 0.825 nan 8.290 nan 0.000 0.533 59 L N 1.279 122.614 121.223 0.186 0.000 2.427 59 L HA 0.617 4.961 4.340 0.006 0.000 0.264 59 L C 0.052 177.036 176.870 0.190 0.000 0.989 59 L CA -0.275 54.657 54.840 0.154 0.000 0.865 59 L CB 0.550 42.673 42.059 0.107 0.000 1.209 59 L HN 0.647 nan 8.230 nan 0.000 0.430 60 G N 5.178 114.110 108.800 0.221 0.000 2.461 60 G HA2 0.641 4.604 3.960 0.006 0.000 0.323 60 G HA3 0.641 4.604 3.960 0.006 0.000 0.323 60 G C -1.438 173.607 174.900 0.241 0.000 1.229 60 G CA -0.440 44.844 45.100 0.307 0.000 0.941 60 G HN 0.572 nan 8.290 nan 0.000 0.477 61 I N 1.145 121.869 120.570 0.257 0.000 2.582 61 I HA 0.769 4.942 4.170 0.006 0.000 0.292 61 I C -0.442 175.806 176.117 0.219 0.000 1.066 61 I CA -1.082 60.334 61.300 0.194 0.000 1.053 61 I CB 2.096 40.183 38.000 0.144 0.000 1.241 61 I HN 0.635 nan 8.210 nan 0.000 0.421 62 A N 8.125 131.047 122.820 0.169 0.000 2.371 62 A HA 0.890 5.214 4.320 0.006 0.000 0.311 62 A C -1.576 176.081 177.584 0.121 0.000 1.068 62 A CA -0.542 51.591 52.037 0.159 0.000 0.744 62 A CB 1.353 20.424 19.000 0.119 0.000 1.239 62 A HN 0.674 nan 8.150 nan 0.000 0.435 63 L N 1.827 123.081 121.223 0.051 0.000 2.434 63 L HA 0.469 4.812 4.340 0.006 0.000 0.260 63 L C -2.748 173.997 176.870 -0.208 0.000 0.983 63 L CA -2.227 52.532 54.840 -0.135 0.000 0.820 63 L CB 2.761 44.630 42.059 -0.317 0.000 1.361 63 L HN 0.393 nan 8.230 nan 0.000 0.410 64 P HA 0.080 nan 4.420 nan 0.000 0.271 64 P C 0.416 177.583 177.300 -0.221 0.000 1.216 64 P CA -0.271 62.504 63.100 -0.543 0.000 0.776 64 P CB 0.916 32.278 31.700 -0.564 0.000 0.881 65 C N 2.245 121.463 119.300 -0.136 0.000 2.385 65 C HA -0.191 4.272 4.460 0.006 0.000 0.275 65 C C 2.804 177.768 174.990 -0.043 0.000 1.207 65 C CA 2.386 61.369 59.018 -0.059 0.000 1.760 65 C CB -1.680 26.037 27.740 -0.038 0.000 2.051 65 C HN 0.732 nan 8.230 nan 0.000 0.467 66 S N -0.147 115.521 115.700 -0.053 0.000 2.419 66 S HA -0.128 4.346 4.470 0.006 0.000 0.233 66 S C 1.578 176.162 174.600 -0.027 0.000 1.016 66 S CA 1.358 59.528 58.200 -0.051 0.000 0.974 66 S CB -0.475 62.780 63.200 0.092 0.000 0.786 66 S HN 0.684 nan 8.310 nan 0.000 0.492 67 E N 0.643 120.835 120.200 -0.014 0.000 2.152 67 E HA 0.049 4.402 4.350 0.006 0.000 0.192 67 E C 1.548 178.163 176.600 0.025 0.000 0.983 67 E CA 0.531 56.958 56.400 0.045 0.000 0.818 67 E CB -0.399 29.276 29.700 -0.043 0.000 0.758 67 E HN 0.697 nan 8.360 nan 0.000 0.467 68 F N 1.306 121.146 119.950 -0.182 0.000 2.206 68 F HA -0.072 4.458 4.527 0.005 0.000 0.298 68 F C 2.020 177.713 175.800 -0.179 0.000 1.090 68 F CA 0.882 58.789 58.000 -0.155 0.000 1.323 68 F CB -0.162 38.739 39.000 -0.166 0.000 1.028 68 F HN -0.098 nan 8.300 nan 0.000 0.492 69 L N -1.126 119.897 121.223 -0.333 0.000 2.027 69 L HA -0.222 4.121 4.340 0.006 0.000 0.206 69 L C 1.713 178.155 176.870 -0.714 0.000 1.074 69 L CA 1.422 55.853 54.840 -0.682 0.000 0.745 69 L CB -0.689 40.741 42.059 -1.048 0.000 0.898 69 L HN 0.165 nan 8.230 nan 0.000 0.433 70 Y N -3.097 117.144 120.300 -0.099 0.000 2.430 70 Y HA 0.202 4.755 4.550 0.005 0.000 0.248 70 Y C 1.573 177.450 175.900 -0.038 0.000 1.108 70 Y CA -0.235 57.819 58.100 -0.077 0.000 1.264 70 Y CB 0.558 38.978 38.460 -0.067 0.000 1.172 70 Y HN -0.060 nan 8.280 nan 0.000 0.520 71 S N 0.311 116.075 115.700 0.107 0.000 2.941 71 S HA 0.144 4.617 4.470 0.006 0.000 0.248 71 S C 1.224 175.938 174.600 0.190 0.000 0.962 71 S CA -0.459 57.821 58.200 0.135 0.000 1.092 71 S CB -0.307 63.005 63.200 0.188 0.000 1.113 71 S HN 0.451 nan 8.310 nan 0.000 0.512 72 K N 1.292 121.731 120.400 0.065 0.000 2.209 72 K HA -0.099 4.224 4.320 0.006 0.000 0.204 72 K C 1.542 178.231 176.600 0.148 0.000 1.048 72 K CA 1.710 58.066 56.287 0.115 0.000 0.940 72 K CB -0.314 32.071 32.500 -0.192 0.000 0.729 72 K HN 0.404 nan 8.250 nan 0.000 0.451 73 E N 1.852 122.081 120.200 0.048 0.000 2.333 73 E HA -0.158 4.196 4.350 0.006 0.000 0.198 73 E C 1.354 177.946 176.600 -0.014 0.000 1.007 73 E CA 1.723 58.135 56.400 0.020 0.000 0.845 73 E CB -0.686 29.012 29.700 -0.005 0.000 0.766 73 E HN 0.567 nan 8.360 nan 0.000 0.507 74 T N -2.604 111.896 114.554 -0.089 0.000 3.107 74 T HA 0.106 4.460 4.350 0.006 0.000 0.249 74 T C 0.050 174.480 174.700 -0.449 0.000 1.096 74 T CA -0.272 61.658 62.100 -0.283 0.000 1.012 74 T CB -0.466 68.157 68.868 -0.410 0.000 0.977 74 T HN 0.025 nan 8.240 nan 0.000 0.527 75 Y N 1.724 122.060 120.300 0.059 0.000 2.468 75 Y HA 0.490 5.044 4.550 0.007 0.000 0.342 75 Y C -2.260 173.686 175.900 0.077 0.000 1.021 75 Y CA -2.948 55.200 58.100 0.079 0.000 1.079 75 Y CB 1.615 40.137 38.460 0.104 0.000 1.226 75 Y HN -0.095 nan 8.280 nan 0.000 0.460 76 P HA 0.198 nan 4.420 nan 0.000 0.220 76 P C 0.376 177.771 177.300 0.158 0.000 1.806 76 P CA 0.436 63.630 63.100 0.156 0.000 0.976 76 P CB -0.281 31.497 31.700 0.132 0.000 1.952 77 I N -0.032 120.641 120.570 0.172 0.000 2.193 77 I HA -0.046 4.127 4.170 0.006 0.000 0.240 77 I C 1.701 177.883 176.117 0.108 0.000 1.084 77 I CA 1.273 62.663 61.300 0.150 0.000 1.365 77 I CB -0.965 37.150 38.000 0.190 0.000 1.064 77 I HN 0.305 nan 8.210 nan 0.000 0.410 78 G N 1.073 109.931 108.800 0.097 0.000 2.575 78 G HA2 -0.234 3.729 3.960 0.006 0.000 0.267 78 G HA3 -0.234 3.729 3.960 0.006 0.000 0.267 78 G C -0.231 174.707 174.900 0.064 0.000 1.264 78 G CA -0.405 44.738 45.100 0.072 0.000 0.935 78 G HN 0.298 nan 8.290 nan 0.000 0.568 79 E N 0.002 120.232 120.200 0.050 0.000 2.316 79 E HA 0.451 4.805 4.350 0.006 0.000 0.275 79 E C 0.220 176.842 176.600 0.036 0.000 1.029 79 E CA -0.184 56.240 56.400 0.040 0.000 0.871 79 E CB 1.417 31.136 29.700 0.032 0.000 1.022 79 E HN 0.562 nan 8.360 nan 0.000 0.418 80 V N 3.387 123.318 119.914 0.028 0.000 2.459 80 V HA 0.141 4.265 4.120 0.006 0.000 0.295 80 V C 1.110 177.206 176.094 0.003 0.000 1.029 80 V CA -0.426 61.878 62.300 0.008 0.000 0.874 80 V CB 1.584 33.402 31.823 -0.008 0.000 0.985 80 V HN 0.649 nan 8.190 nan 0.000 0.438 81 E N 2.971 123.171 120.200 -0.001 0.000 2.364 81 E HA 0.237 4.591 4.350 0.006 0.000 0.196 81 E C -0.323 176.275 176.600 -0.004 0.000 0.990 81 E CA 0.251 56.654 56.400 0.005 0.000 0.886 81 E CB 0.932 30.642 29.700 0.017 0.000 0.866 81 E HN 0.419 nan 8.360 nan 0.000 0.493 82 L N -0.229 120.974 121.223 -0.034 0.000 2.513 82 L HA 0.548 4.892 4.340 0.006 0.000 0.261 82 L C -2.015 174.774 176.870 -0.135 0.000 0.945 82 L CA -0.697 54.109 54.840 -0.056 0.000 0.848 82 L CB 1.959 43.998 42.059 -0.034 0.000 1.334 82 L HN -0.153 nan 8.230 nan 0.000 0.407 83 A N 4.295 127.033 122.820 -0.137 0.000 2.303 83 A HA 0.794 5.117 4.320 0.006 0.000 0.320 83 A C -1.316 176.146 177.584 -0.203 0.000 1.192 83 A CA -0.537 51.373 52.037 -0.211 0.000 0.821 83 A CB 1.397 20.282 19.000 -0.192 0.000 1.188 83 A HN 0.546 nan 8.150 nan 0.000 0.492 84 V N 2.485 122.228 119.914 -0.286 0.000 2.347 84 V HA 0.618 4.741 4.120 0.006 0.000 0.280 84 V C 0.803 176.801 176.094 -0.161 0.000 1.021 84 V CA -0.145 62.031 62.300 -0.208 0.000 0.847 84 V CB 1.486 33.147 31.823 -0.271 0.000 0.990 84 V HN 1.073 nan 8.190 nan 0.000 0.444 85 G N 5.454 114.179 108.800 -0.125 0.000 2.335 85 G HA2 0.720 4.683 3.960 0.006 0.000 0.316 85 G HA3 0.720 4.683 3.960 0.006 0.000 0.316 85 G C -0.748 174.091 174.900 -0.101 0.000 1.129 85 G CA -0.455 44.579 45.100 -0.109 0.000 0.899 85 G HN 0.626 nan 8.290 nan 0.000 0.448 86 I N 1.579 122.101 120.570 -0.080 0.000 2.406 86 I HA 0.526 4.699 4.170 0.006 0.000 0.290 86 I C -0.123 175.986 176.117 -0.013 0.000 0.999 86 I CA -0.643 60.609 61.300 -0.080 0.000 1.124 86 I CB 2.152 40.113 38.000 -0.065 0.000 1.289 86 I HN 0.458 nan 8.210 nan 0.000 0.441 87 S N 5.498 121.203 115.700 0.008 0.000 2.626 87 S HA 0.281 4.754 4.470 0.006 0.000 0.275 87 S C 0.531 175.227 174.600 0.159 0.000 1.175 87 S CA -0.748 57.498 58.200 0.077 0.000 0.982 87 S CB 1.473 64.697 63.200 0.040 0.000 1.093 87 S HN 0.796 nan 8.310 nan 0.000 0.472 88 R N 2.770 123.418 120.500 0.247 0.000 2.096 88 R HA -0.105 4.239 4.340 0.006 0.000 0.240 88 R C 1.985 178.402 176.300 0.196 0.000 1.139 88 R CA 2.744 59.027 56.100 0.306 0.000 0.952 88 R CB -0.491 29.903 30.300 0.158 0.000 0.854 88 R HN 0.733 nan 8.270 nan 0.000 0.436 89 S N -1.620 114.151 115.700 0.119 0.000 2.425 89 S HA 0.108 4.581 4.470 0.006 0.000 0.225 89 S C 1.447 176.087 174.600 0.067 0.000 1.024 89 S CA 0.602 58.852 58.200 0.084 0.000 0.951 89 S CB 0.314 63.551 63.200 0.062 0.000 0.796 89 S HN 0.647 nan 8.310 nan 0.000 0.498 90 G N 0.992 109.828 108.800 0.059 0.000 2.136 90 G HA2 -0.187 3.776 3.960 0.006 0.000 0.242 90 G HA3 -0.187 3.776 3.960 0.006 0.000 0.242 90 G C 0.373 175.291 174.900 0.030 0.000 0.989 90 G CA 0.406 45.526 45.100 0.032 0.000 0.682 90 G HN 0.519 nan 8.290 nan 0.000 0.522 91 E N -0.053 120.171 120.200 0.040 0.000 2.601 91 E HA 0.103 4.456 4.350 0.006 0.000 0.219 91 E C 0.581 177.212 176.600 0.052 0.000 0.964 91 E CA 0.213 56.638 56.400 0.041 0.000 1.050 91 E CB 0.387 30.110 29.700 0.039 0.000 1.068 91 E HN 0.382 nan 8.360 nan 0.000 0.496 92 T N 2.247 116.835 114.554 0.056 0.000 2.792 92 T HA 0.006 4.360 4.350 0.006 0.000 0.286 92 T C 1.382 176.137 174.700 0.091 0.000 0.970 92 T CA 0.492 62.636 62.100 0.074 0.000 1.187 92 T CB 0.825 69.734 68.868 0.068 0.000 0.915 92 T HN 0.025 nan 8.240 nan 0.000 0.529 93 T N 3.755 118.390 114.554 0.135 0.000 2.653 93 T HA -0.190 4.164 4.350 0.006 0.000 0.268 93 T C 1.903 176.677 174.700 0.124 0.000 1.035 93 T CA 1.583 63.777 62.100 0.157 0.000 1.154 93 T CB -0.171 68.859 68.868 0.269 0.000 0.862 93 T HN 0.683 nan 8.240 nan 0.000 0.441 94 E N 0.147 120.436 120.200 0.147 0.000 2.110 94 E HA -0.092 4.261 4.350 0.006 0.000 0.193 94 E C 2.123 178.736 176.600 0.021 0.000 0.988 94 E CA 0.816 57.252 56.400 0.061 0.000 0.804 94 E CB -0.234 29.515 29.700 0.081 0.000 0.745 94 E HN 0.342 nan 8.360 nan 0.000 0.458 95 I N 0.791 121.377 120.570 0.026 0.000 2.315 95 I HA -0.201 3.972 4.170 0.006 0.000 0.248 95 I C 1.787 177.900 176.117 -0.006 0.000 1.117 95 I CA 1.196 62.492 61.300 -0.005 0.000 1.404 95 I CB 0.024 38.019 38.000 -0.008 0.000 1.071 95 I HN 0.060 nan 8.210 nan 0.000 0.419 96 L N -0.712 120.519 121.223 0.013 0.000 2.056 96 L HA -0.184 4.159 4.340 0.006 0.000 0.207 96 L C 2.504 179.379 176.870 0.009 0.000 1.078 96 L CA 1.185 56.032 54.840 0.011 0.000 0.749 96 L CB -0.759 41.314 42.059 0.024 0.000 0.901 96 L HN 0.238 nan 8.230 nan 0.000 0.433 97 L N -0.184 121.045 121.223 0.009 0.000 2.046 97 L HA -0.187 4.157 4.340 0.006 0.000 0.208 97 L C 2.905 179.778 176.870 0.004 0.000 1.077 97 L CA 1.146 55.983 54.840 -0.005 0.000 0.747 97 L CB -0.675 41.364 42.059 -0.034 0.000 0.896 97 L HN 0.245 nan 8.230 nan 0.000 0.432 98 A N 0.076 122.909 122.820 0.022 0.000 1.902 98 A HA -0.152 4.171 4.320 0.006 0.000 0.217 98 A C 2.212 179.853 177.584 0.095 0.000 1.181 98 A CA 1.337 53.443 52.037 0.114 0.000 0.623 98 A CB -0.677 18.371 19.000 0.081 0.000 0.818 98 A HN 0.366 nan 8.150 nan 0.000 0.443 99 L N -0.762 120.466 121.223 0.008 0.000 2.201 99 L HA -0.172 4.172 4.340 0.006 0.000 0.212 99 L C 2.432 179.309 176.870 0.013 0.000 1.105 99 L CA 1.254 56.087 54.840 -0.011 0.000 0.775 99 L CB -0.559 41.480 42.059 -0.034 0.000 0.913 99 L HN 0.476 nan 8.230 nan 0.000 0.440 100 E N 0.428 120.639 120.200 0.018 0.000 2.153 100 E HA -0.211 4.142 4.350 0.006 0.000 0.194 100 E C 1.785 178.399 176.600 0.024 0.000 0.988 100 E CA 1.042 57.450 56.400 0.013 0.000 0.811 100 E CB 0.091 29.796 29.700 0.008 0.000 0.746 100 E HN 0.463 nan 8.360 nan 0.000 0.466 101 K N 0.065 120.496 120.400 0.051 0.000 2.426 101 K HA 0.142 4.466 4.320 0.006 0.000 0.193 101 K C 0.324 176.980 176.600 0.094 0.000 1.028 101 K CA 0.154 56.475 56.287 0.057 0.000 1.047 101 K CB 0.508 33.034 32.500 0.042 0.000 0.821 101 K HN 0.081 nan 8.250 nan 0.000 0.513 102 I N 1.387 122.014 120.570 0.095 0.000 2.353 102 I HA 0.059 4.232 4.170 0.006 0.000 0.293 102 I C 0.513 176.649 176.117 0.032 0.000 0.992 102 I CA -0.225 61.121 61.300 0.078 0.000 1.268 102 I CB 1.408 39.425 38.000 0.028 0.000 1.387 102 I HN 0.121 nan 8.210 nan 0.000 0.478 103 N N 3.376 122.094 118.700 0.030 0.000 2.322 103 N HA 0.038 4.781 4.740 0.006 0.000 0.181 103 N C 0.334 175.849 175.510 0.008 0.000 1.088 103 N CA -0.135 52.923 53.050 0.015 0.000 0.885 103 N CB 0.719 39.216 38.487 0.017 0.000 1.013 103 N HN 0.488 nan 8.380 nan 0.000 0.472 104 V N -0.301 119.617 119.914 0.008 0.000 3.489 104 V HA 0.189 4.312 4.120 0.006 0.000 0.297 104 V C 0.594 176.686 176.094 -0.003 0.000 1.071 104 V CA -1.062 61.240 62.300 0.003 0.000 1.074 104 V CB 0.620 32.443 31.823 0.000 0.000 1.188 104 V HN 0.018 nan 8.190 nan 0.000 0.458 105 K N 0.826 121.230 120.400 0.008 0.000 2.485 105 K HA 0.149 4.472 4.320 0.006 0.000 0.277 105 K C -0.359 176.244 176.600 0.004 0.000 0.990 105 K CA 0.353 56.654 56.287 0.023 0.000 0.994 105 K CB 0.191 32.727 32.500 0.060 0.000 0.906 105 K HN 0.788 nan 8.250 nan 0.000 0.488 106 K N 3.874 124.278 120.400 0.006 0.000 2.345 106 K HA 0.350 4.674 4.320 0.006 0.000 0.255 106 K C -1.369 175.243 176.600 0.020 0.000 0.934 106 K CA -0.926 55.351 56.287 -0.016 0.000 0.801 106 K CB 1.532 34.008 32.500 -0.040 0.000 1.137 106 K HN 0.303 nan 8.250 nan 0.000 0.424 107 L N 1.638 122.867 121.223 0.010 0.000 2.333 107 L HA 0.604 4.947 4.340 0.006 0.000 0.280 107 L C -0.439 176.425 176.870 -0.010 0.000 1.004 107 L CA 0.034 54.901 54.840 0.046 0.000 0.820 107 L CB 1.709 43.817 42.059 0.082 0.000 1.247 107 L HN 0.688 nan 8.230 nan 0.000 0.416 108 G N 5.400 114.190 108.800 -0.016 0.000 2.410 108 G HA2 0.661 4.624 3.960 0.006 0.000 0.330 108 G HA3 0.661 4.624 3.960 0.006 0.000 0.330 108 G C -0.986 173.847 174.900 -0.112 0.000 1.142 108 G CA -0.533 44.528 45.100 -0.066 0.000 0.902 108 G HN 0.616 nan 8.290 nan 0.000 0.491 109 I N 1.063 121.508 120.570 -0.209 0.000 2.468 109 I HA 0.479 4.652 4.170 0.006 0.000 0.285 109 I C -0.029 175.741 176.117 -0.577 0.000 1.039 109 I CA -0.380 60.665 61.300 -0.426 0.000 1.074 109 I CB 2.324 40.027 38.000 -0.496 0.000 1.228 109 I HN 0.592 nan 8.210 nan 0.000 0.436 110 T N 1.475 115.694 114.554 -0.559 0.000 2.711 110 T HA 0.242 4.595 4.350 0.006 0.000 0.302 110 T C 0.654 175.369 174.700 0.026 0.000 1.373 110 T CA 0.148 62.105 62.100 -0.238 0.000 1.000 110 T CB 1.641 70.474 68.868 -0.058 0.000 1.483 110 T HN 0.663 nan 8.240 nan 0.000 0.499 111 T N -0.418 114.300 114.554 0.273 0.000 3.065 111 T HA 0.336 4.690 4.350 0.006 0.000 0.252 111 T C 0.662 175.436 174.700 0.125 0.000 1.099 111 T CA -0.035 62.218 62.100 0.255 0.000 1.063 111 T CB -0.241 68.756 68.868 0.215 0.000 0.948 111 T HN 0.846 nan 8.240 nan 0.000 0.506 112 R N -0.324 120.226 120.500 0.083 0.000 2.733 112 R HA 0.467 4.811 4.340 0.006 0.000 0.272 112 R C -1.376 174.943 176.300 0.032 0.000 1.029 112 R CA -1.004 55.128 56.100 0.054 0.000 0.888 112 R CB 0.786 31.119 30.300 0.054 0.000 1.251 112 R HN 0.119 nan 8.270 nan 0.000 0.464 113 E N 1.422 121.637 120.200 0.025 0.000 2.465 113 E HA 0.157 4.510 4.350 0.006 0.000 0.260 113 E C -0.903 175.706 176.600 0.015 0.000 0.980 113 E CA 0.615 57.024 56.400 0.014 0.000 0.927 113 E CB 0.540 30.248 29.700 0.013 0.000 0.934 113 E HN 0.658 nan 8.360 nan 0.000 0.459 114 S N 1.780 117.486 115.700 0.009 0.000 2.724 114 S HA 0.170 4.644 4.470 0.006 0.000 0.278 114 S C 0.576 175.179 174.600 0.005 0.000 1.190 114 S CA -0.435 57.772 58.200 0.012 0.000 0.860 114 S CB 1.033 64.244 63.200 0.018 0.000 1.206 114 S HN 0.364 nan 8.310 nan 0.000 0.507 115 S N 0.270 115.975 115.700 0.009 0.000 2.383 115 S HA -0.102 4.371 4.470 0.006 0.000 0.229 115 S C 1.762 176.361 174.600 -0.002 0.000 1.030 115 S CA 1.631 59.834 58.200 0.006 0.000 1.002 115 S CB -0.772 62.437 63.200 0.014 0.000 0.829 115 S HN 0.626 nan 8.310 nan 0.000 0.467 116 L N 2.281 123.502 121.223 -0.002 0.000 1.994 116 L HA -0.122 4.222 4.340 0.006 0.000 0.208 116 L C 2.628 179.484 176.870 -0.023 0.000 1.071 116 L CA 2.498 57.329 54.840 -0.014 0.000 0.745 116 L CB -1.596 40.452 42.059 -0.017 0.000 0.892 116 L HN 0.488 nan 8.230 nan 0.000 0.431 117 T N -3.112 111.430 114.554 -0.020 0.000 2.881 117 T HA -0.211 4.142 4.350 0.006 0.000 0.270 117 T C 2.016 176.698 174.700 -0.030 0.000 1.068 117 T CA 1.267 63.353 62.100 -0.024 0.000 1.131 117 T CB -0.566 68.293 68.868 -0.016 0.000 0.871 117 T HN 0.396 nan 8.240 nan 0.000 0.479 118 R N 0.933 121.419 120.500 -0.023 0.000 2.235 118 R HA 0.186 4.529 4.340 0.006 0.000 0.213 118 R C 2.274 178.554 176.300 -0.034 0.000 1.059 118 R CA 1.306 57.390 56.100 -0.027 0.000 0.997 118 R CB -0.289 30.001 30.300 -0.017 0.000 0.884 118 R HN 0.670 nan 8.270 nan 0.000 0.462 119 M N -2.438 117.143 119.600 -0.032 0.000 2.356 119 M HA 0.292 4.775 4.480 0.006 0.000 0.262 119 M C -0.228 176.045 176.300 -0.046 0.000 1.097 119 M CA -0.127 55.152 55.300 -0.035 0.000 0.991 119 M CB 0.589 33.175 32.600 -0.023 0.000 1.450 119 M HN -0.172 nan 8.290 nan 0.000 0.495 120 C N 1.198 120.465 119.300 -0.054 0.000 2.401 120 C HA 0.399 4.862 4.460 0.006 0.000 0.356 120 C C 1.397 176.322 174.990 -0.109 0.000 1.192 120 C CA -0.457 58.524 59.018 -0.061 0.000 2.028 120 C CB 1.877 29.592 27.740 -0.041 0.000 2.344 120 C HN 0.524 nan 8.230 nan 0.000 0.525 121 D N -0.773 119.544 120.400 -0.138 0.000 2.213 121 D HA 0.076 4.719 4.640 0.006 0.000 0.205 121 D C -0.484 175.441 176.300 -0.625 0.000 0.961 121 D CA 1.621 55.413 54.000 -0.347 0.000 0.853 121 D CB 0.272 40.898 40.800 -0.291 0.000 0.967 121 D HN 0.582 nan 8.370 nan 0.000 0.496 122 Y N -0.802 119.484 120.300 -0.022 0.000 2.597 122 Y HA 0.396 4.949 4.550 0.005 0.000 0.340 122 Y C -0.351 175.533 175.900 -0.027 0.000 1.097 122 Y CA -0.851 57.236 58.100 -0.022 0.000 1.037 122 Y CB 2.214 40.664 38.460 -0.016 0.000 1.305 122 Y HN -0.399 nan 8.280 nan 0.000 0.463 123 S N 1.157 116.942 115.700 0.143 0.000 2.550 123 S HA 0.604 5.078 4.470 0.006 0.000 0.270 123 S C -1.710 172.907 174.600 0.028 0.000 1.145 123 S CA -0.853 57.377 58.200 0.049 0.000 0.852 123 S CB 1.381 64.584 63.200 0.004 0.000 1.119 123 S HN 0.479 nan 8.310 nan 0.000 0.465 124 L N 2.461 123.673 121.223 -0.017 0.000 2.283 124 L HA 0.481 4.824 4.340 0.006 0.000 0.281 124 L C -0.925 175.902 176.870 -0.071 0.000 1.033 124 L CA -0.649 54.175 54.840 -0.028 0.000 0.848 124 L CB 1.051 43.093 42.059 -0.028 0.000 1.226 124 L HN 0.346 nan 8.230 nan 0.000 0.429 125 V N 4.812 124.715 119.914 -0.018 0.000 2.304 125 V HA 0.161 4.284 4.120 0.006 0.000 0.262 125 V C 0.300 176.428 176.094 0.055 0.000 1.061 125 V CA -0.435 61.867 62.300 0.002 0.000 0.872 125 V CB 1.399 33.232 31.823 0.017 0.000 1.077 125 V HN 0.377 nan 8.190 nan 0.000 0.480 126 V N 8.314 128.295 119.914 0.112 0.000 2.334 126 V HA 0.259 4.383 4.120 0.006 0.000 0.267 126 V C -1.334 174.882 176.094 0.203 0.000 1.040 126 V CA -1.508 60.909 62.300 0.195 0.000 0.866 126 V CB 1.480 33.503 31.823 0.333 0.000 1.019 126 V HN 0.688 nan 8.190 nan 0.000 0.468 127 P HA 0.058 nan 4.420 nan 0.000 0.262 127 P C 0.302 177.643 177.300 0.068 0.000 1.647 127 P CA 0.121 63.277 63.100 0.094 0.000 0.865 127 P CB 0.094 31.840 31.700 0.076 0.000 1.834 128 A N 2.120 124.943 122.820 0.005 0.000 3.126 128 A HA 0.249 4.573 4.320 0.006 0.000 0.268 128 A C 0.720 178.249 177.584 -0.091 0.000 1.605 128 A CA -0.575 51.350 52.037 -0.188 0.000 1.305 128 A CB -0.731 17.892 19.000 -0.629 0.000 1.160 128 A HN 0.124 nan 8.150 nan 0.000 0.609 129 I N 1.039 121.656 120.570 0.080 0.000 2.775 129 I HA 0.029 4.202 4.170 0.006 0.000 0.290 129 I C 0.500 176.708 176.117 0.152 0.000 1.203 129 I CA 0.906 62.264 61.300 0.097 0.000 1.433 129 I CB -0.497 37.553 38.000 0.083 0.000 1.354 129 I HN 0.555 nan 8.210 nan 0.000 0.579 130 E N 4.472 124.731 120.200 0.099 0.000 2.275 130 E HA 0.221 4.574 4.350 0.006 0.000 0.270 130 E C 0.208 176.838 176.600 0.049 0.000 0.882 130 E CA -0.477 55.978 56.400 0.091 0.000 0.758 130 E CB 2.372 32.128 29.700 0.093 0.000 1.195 130 E HN 0.609 nan 8.360 nan 0.000 0.419 131 E N 1.958 122.177 120.200 0.031 0.000 2.276 131 E HA 0.005 4.359 4.350 0.006 0.000 0.193 131 E C 0.531 177.141 176.600 0.016 0.000 0.983 131 E CA 0.108 56.520 56.400 0.020 0.000 0.861 131 E CB 0.524 30.230 29.700 0.010 0.000 0.817 131 E HN 0.309 nan 8.360 nan 0.000 0.485 132 S N -0.202 115.506 115.700 0.014 0.000 2.572 132 S HA 0.027 4.500 4.470 0.006 0.000 0.279 132 S C 1.271 175.882 174.600 0.019 0.000 1.341 132 S CA -0.435 57.773 58.200 0.013 0.000 1.043 132 S CB 1.551 64.756 63.200 0.008 0.000 0.887 132 S HN 0.119 nan 8.310 nan 0.000 0.516 133 V N 4.472 124.397 119.914 0.017 0.000 2.626 133 V HA -0.042 4.081 4.120 0.006 0.000 0.252 133 V C 0.674 176.783 176.094 0.025 0.000 1.067 133 V CA 1.002 63.314 62.300 0.020 0.000 1.081 133 V CB -0.265 31.568 31.823 0.016 0.000 0.686 133 V HN 0.693 nan 8.190 nan 0.000 0.468 134 V N 1.552 121.479 119.914 0.023 0.000 2.432 134 V HA 0.229 4.352 4.120 0.006 0.000 0.275 134 V C 0.238 176.347 176.094 0.024 0.000 1.043 134 V CA -0.198 62.117 62.300 0.025 0.000 0.925 134 V CB 1.207 33.043 31.823 0.022 0.000 0.985 134 V HN 0.316 nan 8.190 nan 0.000 0.466 135 M N 4.924 124.541 119.600 0.029 0.000 2.217 135 M HA 0.197 4.680 4.480 0.006 0.000 0.352 135 M C 0.983 177.297 176.300 0.023 0.000 1.376 135 M CA 0.286 55.604 55.300 0.030 0.000 1.107 135 M CB 1.008 33.641 32.600 0.055 0.000 1.723 135 M HN 1.028 nan 8.290 nan 0.000 0.461 136 T N -2.183 112.397 114.554 0.043 0.000 3.216 136 T HA 0.070 4.423 4.350 0.006 0.000 0.167 136 T C 1.564 176.323 174.700 0.100 0.000 0.905 136 T CA 0.006 62.131 62.100 0.042 0.000 1.042 136 T CB -0.493 68.387 68.868 0.019 0.000 1.787 136 T HN 0.726 nan 8.240 nan 0.000 0.355 137 H N 2.162 121.201 119.070 -0.051 0.000 2.521 137 H HA 0.110 4.669 4.556 0.006 0.000 0.286 137 H C 1.984 177.267 175.328 -0.075 0.000 1.034 137 H CA 1.730 57.755 56.048 -0.037 0.000 1.278 137 H CB -0.947 28.793 29.762 -0.037 0.000 1.386 137 H HN 0.556 nan 8.280 nan 0.000 0.567 138 S N 0.131 115.588 115.700 -0.405 0.000 2.383 138 S HA -0.157 4.316 4.470 0.006 0.000 0.227 138 S C 2.086 176.263 174.600 -0.706 0.000 1.026 138 S CA 0.639 58.387 58.200 -0.753 0.000 0.981 138 S CB -1.033 61.705 63.200 -0.770 0.000 0.818 138 S HN 0.375 nan 8.310 nan 0.000 0.472 139 F N 3.366 123.069 119.950 -0.411 0.000 2.075 139 F HA -0.105 4.425 4.527 0.005 0.000 0.297 139 F C 2.488 178.266 175.800 -0.036 0.000 1.113 139 F CA 2.049 59.935 58.000 -0.189 0.000 1.218 139 F CB -1.124 37.820 39.000 -0.093 0.000 0.984 139 F HN 0.191 nan 8.300 nan 0.000 0.472 140 T N -0.579 114.179 114.554 0.340 0.000 2.746 140 T HA -0.172 4.181 4.350 0.006 0.000 0.267 140 T C 2.182 177.034 174.700 0.255 0.000 1.039 140 T CA 1.681 63.971 62.100 0.316 0.000 1.142 140 T CB -0.579 68.414 68.868 0.209 0.000 0.866 140 T HN 0.245 nan 8.240 nan 0.000 0.444 141 S N 1.035 116.802 115.700 0.112 0.000 2.368 141 S HA 0.002 4.475 4.470 0.006 0.000 0.224 141 S C 1.711 176.495 174.600 0.307 0.000 1.029 141 S CA 0.732 59.025 58.200 0.155 0.000 0.988 141 S CB -0.431 62.766 63.200 -0.005 0.000 0.838 141 S HN 0.316 nan 8.310 nan 0.000 0.462 142 F N 0.857 120.843 119.950 0.061 0.000 2.095 142 F HA -0.061 4.470 4.527 0.005 0.000 0.298 142 F C 2.238 178.076 175.800 0.064 0.000 1.104 142 F CA 0.247 58.261 58.000 0.024 0.000 1.232 142 F CB -1.488 37.472 39.000 -0.067 0.000 0.987 142 F HN 0.222 nan 8.300 nan 0.000 0.475 143 Y N -0.236 120.155 120.300 0.152 0.000 2.128 143 Y HA -0.308 4.246 4.550 0.006 0.000 0.284 143 Y C 2.534 178.535 175.900 0.169 0.000 1.154 143 Y CA 1.527 59.680 58.100 0.089 0.000 1.149 143 Y CB -1.082 37.415 38.460 0.062 0.000 0.976 143 Y HN 0.002 nan 8.280 nan 0.000 0.505 144 F N 0.401 120.345 119.950 -0.011 0.000 2.102 144 F HA -0.138 4.392 4.527 0.005 0.000 0.298 144 F C 2.391 178.095 175.800 -0.159 0.000 1.105 144 F CA 1.563 59.483 58.000 -0.132 0.000 1.239 144 F CB -1.056 37.946 39.000 0.003 0.000 0.991 144 F HN 0.096 nan 8.300 nan 0.000 0.474 145 A N -0.695 122.095 122.820 -0.051 0.000 1.883 145 A HA -0.295 4.029 4.320 0.006 0.000 0.217 145 A C 2.184 179.634 177.584 -0.222 0.000 1.186 145 A CA 1.933 53.894 52.037 -0.126 0.000 0.624 145 A CB -1.725 17.324 19.000 0.082 0.000 0.822 145 A HN 0.592 nan 8.150 nan 0.000 0.444 146 Y N -0.497 119.659 120.300 -0.239 0.000 2.263 146 Y HA -0.083 4.471 4.550 0.006 0.000 0.292 146 Y C 2.048 177.727 175.900 -0.369 0.000 1.130 146 Y CA 1.513 59.472 58.100 -0.235 0.000 1.179 146 Y CB -0.187 38.184 38.460 -0.149 0.000 0.998 146 Y HN 0.261 nan 8.280 nan 0.000 0.532 147 L N 0.432 121.399 121.223 -0.428 0.000 2.012 147 L HA -0.253 4.090 4.340 0.006 0.000 0.210 147 L C 2.203 178.687 176.870 -0.644 0.000 1.073 147 L CA 1.877 56.397 54.840 -0.533 0.000 0.748 147 L CB -1.001 40.657 42.059 -0.669 0.000 0.891 147 L HN 0.244 nan 8.230 nan 0.000 0.431 148 Q N -0.786 118.457 119.800 -0.929 0.000 2.061 148 Q HA -0.222 4.121 4.340 0.006 0.000 0.204 148 Q C 2.305 177.642 176.000 -1.105 0.000 0.984 148 Q CA 1.912 56.936 55.803 -1.299 0.000 0.846 148 Q CB -0.723 26.744 28.738 -2.118 0.000 0.902 148 Q HN 0.484 nan 8.270 nan 0.000 0.421 149 L N 0.563 121.324 121.223 -0.770 0.000 2.083 149 L HA -0.150 4.194 4.340 0.006 0.000 0.209 149 L C 2.188 178.848 176.870 -0.350 0.000 1.083 149 L CA 1.232 55.907 54.840 -0.275 0.000 0.752 149 L CB -0.716 41.183 42.059 -0.267 0.000 0.899 149 L HN 0.180 nan 8.230 nan 0.000 0.433 150 L N -0.537 120.326 121.223 -0.600 0.000 2.027 150 L HA -0.162 4.181 4.340 0.006 0.000 0.206 150 L C 2.686 179.240 176.870 -0.527 0.000 1.074 150 L CA 1.641 56.102 54.840 -0.633 0.000 0.745 150 L CB -0.552 41.156 42.059 -0.585 0.000 0.898 150 L HN 0.201 nan 8.230 nan 0.000 0.433 151 R N -1.875 118.370 120.500 -0.425 0.000 2.083 151 R HA -0.240 4.103 4.340 0.006 0.000 0.237 151 R C 2.293 178.514 176.300 -0.132 0.000 1.137 151 R CA 1.984 57.880 56.100 -0.340 0.000 0.951 151 R CB -0.886 29.222 30.300 -0.320 0.000 0.851 151 R HN 0.397 nan 8.270 nan 0.000 0.434 152 Y N 1.539 121.723 120.300 -0.194 0.000 2.128 152 Y HA -0.249 4.304 4.550 0.005 0.000 0.284 152 Y C 2.425 178.317 175.900 -0.013 0.000 1.154 152 Y CA 1.796 59.877 58.100 -0.031 0.000 1.149 152 Y CB -0.275 38.274 38.460 0.150 0.000 0.976 152 Y HN -0.050 nan 8.280 nan 0.000 0.505 153 S N -0.886 114.837 115.700 0.037 0.000 2.399 153 S HA -0.182 4.292 4.470 0.006 0.000 0.231 153 S C 1.172 175.880 174.600 0.181 0.000 1.022 153 S CA 1.137 59.360 58.200 0.039 0.000 0.983 153 S CB -0.483 62.750 63.200 0.055 0.000 0.803 153 S HN 0.483 nan 8.310 nan 0.000 0.480 154 Y N 0.930 121.150 120.300 -0.133 0.000 2.470 154 Y HA 0.340 4.893 4.550 0.005 0.000 0.284 154 Y C 1.758 177.575 175.900 -0.137 0.000 1.188 154 Y CA -0.856 57.172 58.100 -0.120 0.000 1.269 154 Y CB -0.714 37.679 38.460 -0.112 0.000 1.094 154 Y HN 0.309 nan 8.280 nan 0.000 0.518 155 G N 0.425 109.205 108.800 -0.034 0.000 2.143 155 G HA2 -0.274 3.690 3.960 0.006 0.000 0.248 155 G HA3 -0.274 3.690 3.960 0.006 0.000 0.248 155 G C -0.017 174.844 174.900 -0.064 0.000 0.991 155 G CA 0.119 45.165 45.100 -0.089 0.000 0.689 155 G HN 0.283 nan 8.290 nan 0.000 0.522 156 L N 1.346 122.531 121.223 -0.063 0.000 2.360 156 L HA 0.531 4.874 4.340 0.006 0.000 0.271 156 L C -1.312 175.541 176.870 -0.029 0.000 1.057 156 L CA -2.358 52.442 54.840 -0.065 0.000 0.803 156 L CB 1.247 43.218 42.059 -0.147 0.000 1.207 156 L HN -0.041 nan 8.230 nan 0.000 0.445 157 P HA 0.154 nan 4.420 nan 0.000 0.271 157 P C -2.641 174.672 177.300 0.021 0.000 1.218 157 P CA -1.244 61.874 63.100 0.029 0.000 0.780 157 P CB 0.010 31.726 31.700 0.027 0.000 0.901 158 P HA 0.155 nan 4.420 nan 0.000 0.271 158 P C -0.053 177.253 177.300 0.009 0.000 1.218 158 P CA 0.000 63.107 63.100 0.012 0.000 0.780 158 P CB 0.787 32.556 31.700 0.115 0.000 0.901 159 L N 2.096 123.301 121.223 -0.029 0.000 2.453 159 L HA 0.225 4.568 4.340 0.006 0.000 0.261 159 L C 1.380 178.339 176.870 0.149 0.000 1.179 159 L CA -0.385 54.503 54.840 0.079 0.000 0.813 159 L CB -0.032 42.121 42.059 0.156 0.000 1.110 159 L HN 0.438 nan 8.230 nan 0.000 0.466 160 N N 0.951 119.738 118.700 0.145 0.000 2.439 160 N HA 0.145 4.888 4.740 0.006 0.000 0.243 160 N C 0.508 176.104 175.510 0.143 0.000 1.088 160 N CA 0.130 53.257 53.050 0.128 0.000 0.940 160 N CB 1.678 40.212 38.487 0.079 0.000 1.180 160 N HN 0.745 nan 8.380 nan 0.000 0.505 161 A N 3.708 126.651 122.820 0.206 0.000 1.908 161 A HA -0.096 4.228 4.320 0.006 0.000 0.218 161 A C 1.972 179.535 177.584 -0.036 0.000 1.181 161 A CA 1.909 54.009 52.037 0.105 0.000 0.627 161 A CB -0.966 18.184 19.000 0.251 0.000 0.818 161 A HN 0.680 nan 8.150 nan 0.000 0.445 162 G N -0.616 108.196 108.800 0.020 0.000 2.440 162 G HA2 -0.283 3.680 3.960 0.006 0.000 0.218 162 G HA3 -0.283 3.680 3.960 0.006 0.000 0.218 162 G C 1.496 176.385 174.900 -0.018 0.000 1.154 162 G CA 1.136 46.236 45.100 -0.000 0.000 0.767 162 G HN 0.681 nan 8.290 nan 0.000 0.552 163 E N -0.002 120.196 120.200 -0.003 0.000 2.077 163 E HA -0.086 4.267 4.350 0.006 0.000 0.193 163 E C 2.499 179.082 176.600 -0.029 0.000 0.989 163 E CA 0.717 57.115 56.400 -0.003 0.000 0.800 163 E CB -0.173 29.540 29.700 0.020 0.000 0.746 163 E HN 0.529 nan 8.360 nan 0.000 0.452 164 I N 0.370 120.897 120.570 -0.071 0.000 2.315 164 I HA -0.214 3.959 4.170 0.006 0.000 0.248 164 I C 2.695 178.722 176.117 -0.149 0.000 1.117 164 I CA 0.812 62.035 61.300 -0.128 0.000 1.404 164 I CB -0.273 37.563 38.000 -0.273 0.000 1.071 164 I HN 0.130 nan 8.210 nan 0.000 0.419 165 S N 1.041 116.642 115.700 -0.165 0.000 2.368 165 S HA -0.203 4.271 4.470 0.006 0.000 0.225 165 S C 2.022 176.587 174.600 -0.059 0.000 1.030 165 S CA 1.485 59.615 58.200 -0.117 0.000 0.999 165 S CB -0.101 63.044 63.200 -0.091 0.000 0.844 165 S HN 0.335 nan 8.310 nan 0.000 0.459 166 K N 0.854 121.228 120.400 -0.043 0.000 2.147 166 K HA 0.028 4.352 4.320 0.006 0.000 0.205 166 K C 2.341 178.931 176.600 -0.017 0.000 1.049 166 K CA 1.033 57.306 56.287 -0.023 0.000 0.936 166 K CB -0.333 32.158 32.500 -0.015 0.000 0.722 166 K HN 0.448 nan 8.250 nan 0.000 0.446 167 A N 1.469 124.277 122.820 -0.020 0.000 1.933 167 A HA -0.162 4.161 4.320 0.006 0.000 0.218 167 A C 2.304 179.887 177.584 -0.002 0.000 1.175 167 A CA 2.134 54.167 52.037 -0.006 0.000 0.628 167 A CB -0.998 18.002 19.000 -0.001 0.000 0.814 167 A HN 0.474 nan 8.150 nan 0.000 0.444 168 T N -2.142 112.405 114.554 -0.012 0.000 2.951 168 T HA -0.063 4.290 4.350 0.006 0.000 0.268 168 T C 1.472 176.175 174.700 0.006 0.000 1.073 168 T CA 1.329 63.428 62.100 -0.001 0.000 1.134 168 T CB -0.339 68.525 68.868 -0.007 0.000 0.884 168 T HN 0.629 nan 8.240 nan 0.000 0.479 169 E N 0.985 121.183 120.200 -0.003 0.000 2.106 169 E HA -0.091 4.262 4.350 0.006 0.000 0.192 169 E C 2.169 178.773 176.600 0.007 0.000 0.984 169 E CA 0.956 57.354 56.400 -0.003 0.000 0.806 169 E CB -0.116 29.577 29.700 -0.012 0.000 0.750 169 E HN 0.371 nan 8.360 nan 0.000 0.458 170 K N 1.129 121.537 120.400 0.014 0.000 2.057 170 K HA -0.073 4.250 4.320 0.006 0.000 0.207 170 K C 2.085 178.750 176.600 0.108 0.000 1.049 170 K CA 1.450 57.754 56.287 0.028 0.000 0.931 170 K CB -0.304 32.217 32.500 0.034 0.000 0.714 170 K HN -0.101 nan 8.250 nan 0.000 0.440 171 S N 0.803 116.567 115.700 0.107 0.000 2.359 171 S HA -0.107 4.366 4.470 0.006 0.000 0.224 171 S C 1.746 176.458 174.600 0.186 0.000 1.035 171 S CA 1.516 59.806 58.200 0.151 0.000 1.018 171 S CB -0.377 62.846 63.200 0.038 0.000 0.876 171 S HN 0.291 nan 8.310 nan 0.000 0.448 172 L N 1.323 122.602 121.223 0.093 0.000 2.265 172 L HA -0.084 4.260 4.340 0.006 0.000 0.215 172 L C 2.364 179.272 176.870 0.062 0.000 1.117 172 L CA 0.943 55.825 54.840 0.071 0.000 0.782 172 L CB -0.576 41.498 42.059 0.025 0.000 0.914 172 L HN 0.358 nan 8.230 nan 0.000 0.441 173 E N -0.516 119.698 120.200 0.024 0.000 2.268 173 E HA -0.197 4.156 4.350 0.006 0.000 0.195 173 E C 1.503 178.040 176.600 -0.105 0.000 0.995 173 E CA 0.988 57.338 56.400 -0.083 0.000 0.836 173 E CB 0.006 29.586 29.700 -0.201 0.000 0.763 173 E HN 0.544 nan 8.360 nan 0.000 0.491 174 Y N 0.943 121.250 120.300 0.011 0.000 2.529 174 Y HA -0.049 4.505 4.550 0.006 0.000 0.290 174 Y C 2.126 178.071 175.900 0.075 0.000 1.177 174 Y CA 0.438 58.572 58.100 0.057 0.000 1.305 174 Y CB -0.039 38.462 38.460 0.068 0.000 1.047 174 Y HN 0.101 nan 8.280 nan 0.000 0.522 175 E N 0.996 121.289 120.200 0.155 0.000 2.065 175 E HA -0.311 4.043 4.350 0.006 0.000 0.201 175 E C 2.017 178.597 176.600 -0.033 0.000 1.016 175 E CA 1.887 58.340 56.400 0.088 0.000 0.818 175 E CB 0.011 29.764 29.700 0.088 0.000 0.749 175 E HN 0.432 nan 8.360 nan 0.000 0.453 176 R N -0.961 119.530 120.500 -0.014 0.000 2.096 176 R HA -0.172 4.171 4.340 0.006 0.000 0.235 176 R C 2.402 178.701 176.300 -0.001 0.000 1.127 176 R CA 1.555 57.623 56.100 -0.053 0.000 0.968 176 R CB -0.485 29.806 30.300 -0.015 0.000 0.861 176 R HN 0.349 nan 8.270 nan 0.000 0.440 177 Y N 1.235 121.520 120.300 -0.026 0.000 2.200 177 Y HA -0.138 4.415 4.550 0.006 0.000 0.290 177 Y C 1.852 177.745 175.900 -0.012 0.000 1.137 177 Y CA 1.268 59.382 58.100 0.023 0.000 1.163 177 Y CB -0.146 38.396 38.460 0.136 0.000 0.988 177 Y HN -0.065 nan 8.280 nan 0.000 0.518 178 I N -0.153 120.395 120.570 -0.037 0.000 2.226 178 I HA -0.299 3.874 4.170 0.006 0.000 0.245 178 I C 2.679 178.653 176.117 -0.238 0.000 1.100 178 I CA 1.571 62.781 61.300 -0.150 0.000 1.374 178 I CB -0.424 37.585 38.000 0.015 0.000 1.057 178 I HN 0.117 nan 8.210 nan 0.000 0.413 179 R N 0.802 121.094 120.500 -0.347 0.000 2.096 179 R HA -0.206 4.137 4.340 0.006 0.000 0.235 179 R C 2.334 178.480 176.300 -0.256 0.000 1.127 179 R CA 1.393 57.212 56.100 -0.468 0.000 0.968 179 R CB -0.124 29.762 30.300 -0.689 0.000 0.861 179 R HN 0.248 nan 8.270 nan 0.000 0.440 180 E N 0.761 120.829 120.200 -0.221 0.000 2.106 180 E HA -0.162 4.192 4.350 0.006 0.000 0.192 180 E C 1.942 178.431 176.600 -0.185 0.000 0.984 180 E CA 1.110 57.416 56.400 -0.157 0.000 0.806 180 E CB -0.055 29.583 29.700 -0.104 0.000 0.750 180 E HN 0.438 nan 8.360 nan 0.000 0.458 181 I N 0.266 120.633 120.570 -0.337 0.000 2.179 181 I HA -0.276 3.897 4.170 0.006 0.000 0.242 181 I C 2.474 178.501 176.117 -0.150 0.000 1.088 181 I CA 0.788 61.840 61.300 -0.413 0.000 1.357 181 I CB -0.301 37.295 38.000 -0.673 0.000 1.051 181 I HN -0.040 nan 8.210 nan 0.000 0.409 182 V N 0.535 120.384 119.914 -0.109 0.000 2.407 182 V HA -0.229 3.895 4.120 0.006 0.000 0.248 182 V C 2.469 178.509 176.094 -0.089 0.000 1.055 182 V CA 1.679 63.940 62.300 -0.065 0.000 1.049 182 V CB -0.607 31.178 31.823 -0.063 0.000 0.662 182 V HN 0.402 nan 8.190 nan 0.000 0.455 183 E N 0.576 120.732 120.200 -0.074 0.000 2.112 183 E HA -0.099 4.255 4.350 0.006 0.000 0.190 183 E C 2.480 179.080 176.600 0.001 0.000 0.979 183 E CA 1.552 57.923 56.400 -0.048 0.000 0.814 183 E CB -0.288 29.384 29.700 -0.048 0.000 0.762 183 E HN 0.755 nan 8.360 nan 0.000 0.460 184 S N -0.425 115.299 115.700 0.041 0.000 2.501 184 S HA 0.017 4.490 4.470 0.006 0.000 0.220 184 S C 0.497 175.246 174.600 0.248 0.000 0.997 184 S CA -0.215 58.055 58.200 0.118 0.000 0.919 184 S CB 0.027 63.305 63.200 0.129 0.000 0.778 184 S HN 0.108 nan 8.310 nan 0.000 0.523 185 F N 2.825 122.808 119.950 0.054 0.000 2.610 185 F HA 0.460 4.990 4.527 0.005 0.000 0.355 185 F C -1.019 174.841 175.800 0.100 0.000 1.140 185 F CA -2.110 55.963 58.000 0.121 0.000 1.037 185 F CB 1.383 40.512 39.000 0.215 0.000 1.287 185 F HN -0.080 nan 8.300 nan 0.000 0.457 186 D N 7.030 127.330 120.400 -0.168 0.000 2.608 186 D HA 0.088 4.732 4.640 0.006 0.000 0.224 186 D C -0.093 175.849 176.300 -0.597 0.000 1.123 186 D CA -0.142 53.627 54.000 -0.385 0.000 1.030 186 D CB -0.678 40.012 40.800 -0.183 0.000 1.093 186 D HN 0.241 nan 8.370 nan 0.000 0.497 187 F N -0.196 119.219 119.950 -0.892 0.000 2.506 187 F HA 0.274 4.803 4.527 0.005 0.000 0.351 187 F C 1.211 176.946 175.800 -0.108 0.000 1.136 187 F CA -0.479 57.065 58.000 -0.760 0.000 1.298 187 F CB 0.662 39.191 39.000 -0.784 0.000 1.145 187 F HN -0.055 nan 8.300 nan 0.000 0.593 188 Q N 1.256 121.105 119.800 0.081 0.000 2.352 188 Q HA 0.132 4.476 4.340 0.006 0.000 0.212 188 Q C -0.442 175.436 176.000 -0.203 0.000 0.888 188 Q CA 0.300 56.130 55.803 0.045 0.000 0.934 188 Q CB -0.109 28.623 28.738 -0.011 0.000 1.093 188 Q HN 0.897 nan 8.270 nan 0.000 0.523 189 N N -0.363 118.292 118.700 -0.074 0.000 2.708 189 N HA 0.435 5.178 4.740 0.006 0.000 0.257 189 N C -1.429 174.062 175.510 -0.031 0.000 1.373 189 N CA -0.656 52.161 53.050 -0.389 0.000 0.843 189 N CB 1.828 39.630 38.487 -1.143 0.000 1.503 189 N HN 0.007 nan 8.380 nan 0.000 0.504 190 I N -0.287 120.212 120.570 -0.119 0.000 2.913 190 I HA 0.569 4.743 4.170 0.006 0.000 0.302 190 I C -1.540 174.386 176.117 -0.318 0.000 1.246 190 I CA -0.997 60.154 61.300 -0.248 0.000 1.010 190 I CB 2.086 39.941 38.000 -0.242 0.000 1.259 190 I HN 0.573 nan 8.210 nan 0.000 0.434 191 I N 6.083 126.381 120.570 -0.454 0.000 2.466 191 I HA 0.368 4.542 4.170 0.006 0.000 0.289 191 I C -1.345 174.498 176.117 -0.457 0.000 1.026 191 I CA -0.425 60.688 61.300 -0.312 0.000 1.078 191 I CB 1.822 39.707 38.000 -0.192 0.000 1.249 191 I HN 0.318 nan 8.210 nan 0.000 0.429 192 F N 6.276 126.152 119.950 -0.124 0.000 2.421 192 F HA 0.603 5.133 4.527 0.005 0.000 0.337 192 F C -0.143 175.606 175.800 -0.084 0.000 1.105 192 F CA -0.506 57.420 58.000 -0.123 0.000 1.049 192 F CB 1.354 40.270 39.000 -0.140 0.000 1.139 192 F HN 0.107 nan 8.300 nan 0.000 0.479 193 L N 2.647 123.928 121.223 0.097 0.000 2.386 193 L HA 0.915 5.258 4.340 0.006 0.000 0.271 193 L C -0.073 176.826 176.870 0.048 0.000 0.993 193 L CA -0.675 54.205 54.840 0.066 0.000 0.819 193 L CB 2.098 44.164 42.059 0.012 0.000 1.294 193 L HN 0.774 nan 8.230 nan 0.000 0.414 194 G N 0.452 109.285 108.800 0.055 0.000 2.703 194 G HA2 0.513 4.476 3.960 0.006 0.000 0.294 194 G HA3 0.513 4.476 3.960 0.006 0.000 0.294 194 G C -2.016 172.913 174.900 0.048 0.000 1.451 194 G CA -0.338 44.775 45.100 0.022 0.000 0.869 194 G HN 0.417 nan 8.290 nan 0.000 0.516 195 S N -0.607 115.110 115.700 0.028 0.000 2.566 195 S HA 0.809 5.282 4.470 0.006 0.000 0.298 195 S C 0.988 175.619 174.600 0.053 0.000 1.083 195 S CA 1.242 59.472 58.200 0.049 0.000 0.978 195 S CB 1.072 64.325 63.200 0.088 0.000 1.073 195 S HN 2.641 nan 8.310 nan 0.000 0.491 196 G N 3.122 111.962 108.800 0.066 0.000 2.583 196 G HA2 -0.264 3.699 3.960 0.006 0.000 0.292 196 G HA3 -0.264 3.699 3.960 0.006 0.000 0.292 196 G C 0.778 175.700 174.900 0.036 0.000 1.203 196 G CA 0.425 45.556 45.100 0.052 0.000 0.987 196 G HN 0.945 nan 8.290 nan 0.000 0.554 197 L N 0.529 121.744 121.223 -0.014 0.000 2.265 197 L HA 0.050 4.394 4.340 0.006 0.000 0.215 197 L C 2.774 179.569 176.870 -0.124 0.000 1.117 197 L CA 0.934 55.735 54.840 -0.064 0.000 0.782 197 L CB -0.460 41.559 42.059 -0.065 0.000 0.914 197 L HN 0.411 nan 8.230 nan 0.000 0.441 198 L N -1.809 119.338 121.223 -0.127 0.000 2.554 198 L HA -0.138 4.206 4.340 0.006 0.000 0.226 198 L C 2.365 179.173 176.870 -0.103 0.000 1.137 198 L CA 0.132 54.851 54.840 -0.202 0.000 0.863 198 L CB -0.386 41.505 42.059 -0.280 0.000 0.985 198 L HN 0.224 nan 8.230 nan 0.000 0.451 199 Y N 2.160 122.365 120.300 -0.157 0.000 2.184 199 Y HA -0.049 4.503 4.550 0.005 0.000 0.290 199 Y C -0.620 175.147 175.900 -0.221 0.000 1.129 199 Y CA 0.629 58.637 58.100 -0.153 0.000 1.144 199 Y CB -1.390 37.012 38.460 -0.096 0.000 0.995 199 Y HN 0.085 nan 8.280 nan 0.000 0.513 200 P HA -0.139 nan 4.420 nan 0.000 0.220 200 P C 1.927 178.954 177.300 -0.455 0.000 1.148 200 P CA 1.673 64.466 63.100 -0.511 0.000 0.803 200 P CB 0.048 31.599 31.700 -0.249 0.000 0.782 201 V N -0.043 119.658 119.914 -0.355 0.000 2.427 201 V HA -0.201 3.922 4.120 0.006 0.000 0.248 201 V C 2.397 178.225 176.094 -0.445 0.000 1.051 201 V CA 2.090 64.165 62.300 -0.376 0.000 1.048 201 V CB -1.616 30.024 31.823 -0.305 0.000 0.666 201 V HN 0.101 nan 8.190 nan 0.000 0.456 202 A N -0.103 122.487 122.820 -0.384 0.000 1.898 202 A HA -0.120 4.204 4.320 0.006 0.000 0.216 202 A C 2.210 179.477 177.584 -0.528 0.000 1.181 202 A CA 1.580 53.413 52.037 -0.340 0.000 0.620 202 A CB -0.478 18.461 19.000 -0.102 0.000 0.819 202 A HN 0.486 nan 8.150 nan 0.000 0.442 203 L N -0.853 119.919 121.223 -0.751 0.000 2.017 203 L HA -0.209 4.134 4.340 0.006 0.000 0.208 203 L C 2.693 178.990 176.870 -0.956 0.000 1.073 203 L CA 1.854 56.038 54.840 -1.093 0.000 0.745 203 L CB -0.467 40.466 42.059 -1.877 0.000 0.894 203 L HN 0.514 nan 8.230 nan 0.000 0.432 204 E N 0.546 120.303 120.200 -0.738 0.000 2.072 204 E HA -0.196 4.157 4.350 0.006 0.000 0.191 204 E C 2.105 178.440 176.600 -0.441 0.000 0.985 204 E CA 1.483 57.653 56.400 -0.383 0.000 0.801 204 E CB -0.124 29.235 29.700 -0.570 0.000 0.750 204 E HN 0.349 nan 8.360 nan 0.000 0.452 205 A N 0.045 122.473 122.820 -0.654 0.000 1.908 205 A HA -0.206 4.117 4.320 0.006 0.000 0.218 205 A C 2.476 179.547 177.584 -0.856 0.000 1.181 205 A CA 2.079 53.566 52.037 -0.916 0.000 0.627 205 A CB -1.124 16.958 19.000 -1.531 0.000 0.818 205 A HN 0.346 nan 8.150 nan 0.000 0.445 206 S N -0.928 114.391 115.700 -0.636 0.000 2.383 206 S HA -0.122 4.351 4.470 0.006 0.000 0.227 206 S C 1.901 176.504 174.600 0.006 0.000 1.026 206 S CA 1.425 59.562 58.200 -0.104 0.000 0.981 206 S CB -0.421 62.779 63.200 0.001 0.000 0.818 206 S HN 0.491 nan 8.310 nan 0.000 0.472 207 L N 1.895 123.108 121.223 -0.018 0.000 2.083 207 L HA 0.028 4.371 4.340 0.006 0.000 0.209 207 L C 2.084 178.983 176.870 0.047 0.000 1.083 207 L CA 1.805 56.704 54.840 0.098 0.000 0.752 207 L CB -0.681 41.514 42.059 0.226 0.000 0.899 207 L HN 0.093 nan 8.230 nan 0.000 0.433 208 K N -0.941 119.435 120.400 -0.040 0.000 2.097 208 K HA -0.120 4.204 4.320 0.006 0.000 0.206 208 K C 2.060 178.679 176.600 0.032 0.000 1.049 208 K CA 1.306 57.574 56.287 -0.031 0.000 0.933 208 K CB -0.536 31.902 32.500 -0.103 0.000 0.717 208 K HN 0.335 nan 8.250 nan 0.000 0.442 209 M N 1.233 120.881 119.600 0.080 0.000 2.132 209 M HA -0.118 4.365 4.480 0.006 0.000 0.263 209 M C 1.869 178.290 176.300 0.203 0.000 1.065 209 M CA 1.554 56.959 55.300 0.176 0.000 1.122 209 M CB -0.569 32.240 32.600 0.349 0.000 1.365 209 M HN 0.095 nan 8.290 nan 0.000 0.411 210 K N -0.114 120.401 120.400 0.192 0.000 2.002 210 K HA -0.160 4.164 4.320 0.006 0.000 0.209 210 K C 1.909 178.584 176.600 0.125 0.000 1.048 210 K CA 1.418 57.814 56.287 0.181 0.000 0.930 210 K CB -0.177 32.420 32.500 0.162 0.000 0.714 210 K HN 0.445 nan 8.250 nan 0.000 0.438 211 E N 0.650 120.905 120.200 0.092 0.000 2.028 211 E HA -0.123 4.230 4.350 0.006 0.000 0.191 211 E C 2.177 178.798 176.600 0.035 0.000 0.988 211 E CA 1.215 57.651 56.400 0.060 0.000 0.799 211 E CB -0.053 29.677 29.700 0.050 0.000 0.755 211 E HN 0.253 nan 8.360 nan 0.000 0.447 212 M N 0.232 119.850 119.600 0.029 0.000 2.132 212 M HA -0.067 4.417 4.480 0.006 0.000 0.263 212 M C 1.821 178.104 176.300 -0.028 0.000 1.065 212 M CA 1.169 56.467 55.300 -0.003 0.000 1.122 212 M CB 0.180 32.777 32.600 -0.004 0.000 1.365 212 M HN -0.082 nan 8.290 nan 0.000 0.411 213 S N -0.339 115.366 115.700 0.008 0.000 2.539 213 S HA 0.225 4.698 4.470 0.006 0.000 0.221 213 S C 0.538 175.208 174.600 0.116 0.000 0.987 213 S CA -0.358 57.843 58.200 0.001 0.000 0.929 213 S CB 0.368 63.514 63.200 -0.091 0.000 0.832 213 S HN 0.364 nan 8.310 nan 0.000 0.492 214 I N 1.660 122.302 120.570 0.120 0.000 6.697 214 I HA -0.224 3.950 4.170 0.006 0.000 0.126 214 I C -0.205 176.055 176.117 0.239 0.000 1.764 214 I CA 0.633 62.014 61.300 0.135 0.000 2.245 214 I CB -2.393 35.641 38.000 0.057 0.000 3.404 214 I HN 0.258 nan 8.210 nan 0.000 0.228 215 F N 1.264 121.270 119.950 0.094 0.000 2.541 215 F HA 0.596 5.128 4.527 0.008 0.000 0.331 215 F C 0.008 175.957 175.800 0.248 0.000 1.057 215 F CA -0.984 57.102 58.000 0.144 0.000 0.975 215 F CB 1.200 40.278 39.000 0.131 0.000 1.246 215 F HN 0.154 nan 8.300 nan 0.000 0.484 216 W N 5.050 126.053 121.300 -0.495 0.000 2.507 216 W HA 0.471 5.133 4.660 0.005 0.000 0.334 216 W C -0.986 175.481 176.519 -0.086 0.000 1.165 216 W CA -0.826 56.353 57.345 -0.276 0.000 1.460 216 W CB 0.142 29.382 29.460 -0.368 0.000 1.404 216 W HN 0.315 nan 8.180 nan 0.000 0.435 217 S N 4.760 120.733 115.700 0.456 0.000 2.536 217 S HA 0.657 5.131 4.470 0.006 0.000 0.287 217 S C -0.961 173.812 174.600 0.289 0.000 1.101 217 S CA -0.488 57.917 58.200 0.341 0.000 0.950 217 S CB 1.409 64.870 63.200 0.434 0.000 1.056 217 S HN 0.513 nan 8.310 nan 0.000 0.481 218 E N 0.856 121.156 120.200 0.166 0.000 2.392 218 E HA 0.772 5.125 4.350 0.006 0.000 0.269 218 E C -1.337 175.196 176.600 -0.111 0.000 0.924 218 E CA -1.200 55.218 56.400 0.029 0.000 0.784 218 E CB 2.195 31.965 29.700 0.116 0.000 1.292 218 E HN 0.701 nan 8.360 nan 0.000 0.447 219 A N 1.534 124.070 122.820 -0.472 0.000 2.455 219 A HA 0.724 5.048 4.320 0.006 0.000 0.300 219 A C -1.949 175.193 177.584 -0.736 0.000 1.040 219 A CA -0.469 51.336 52.037 -0.385 0.000 0.697 219 A CB 0.779 19.628 19.000 -0.251 0.000 1.265 219 A HN 0.518 nan 8.150 nan 0.000 0.407 220 Y N 0.110 120.466 120.300 0.093 0.000 2.597 220 Y HA 0.549 5.103 4.550 0.005 0.000 0.340 220 Y C -2.701 173.174 175.900 -0.041 0.000 1.097 220 Y CA -2.432 55.669 58.100 0.002 0.000 1.037 220 Y CB 1.847 40.195 38.460 -0.185 0.000 1.305 220 Y HN 0.428 nan 8.280 nan 0.000 0.463 221 P HA 0.106 nan 4.420 nan 0.000 0.271 221 P C 0.555 177.814 177.300 -0.068 0.000 1.220 221 P CA 0.506 63.414 63.100 -0.320 0.000 0.768 221 P CB 0.849 32.266 31.700 -0.472 0.000 0.848 222 T N 2.597 117.093 114.554 -0.095 0.000 2.442 222 T HA -0.281 4.072 4.350 0.006 0.000 0.237 222 T C 1.119 175.661 174.700 -0.264 0.000 1.361 222 T CA 2.028 63.978 62.100 -0.251 0.000 1.127 222 T CB -1.216 67.328 68.868 -0.541 0.000 0.845 222 T HN 0.379 nan 8.240 nan 0.000 0.433 223 F N 1.223 121.257 119.950 0.141 0.000 2.780 223 F HA 0.181 4.710 4.527 0.004 0.000 0.299 223 F C 2.384 178.297 175.800 0.188 0.000 1.146 223 F CA -0.028 58.061 58.000 0.149 0.000 1.428 223 F CB -0.418 38.715 39.000 0.223 0.000 1.115 223 F HN 0.097 nan 8.300 nan 0.000 0.583 224 E N 0.228 120.596 120.200 0.280 0.000 2.204 224 E HA -0.133 4.220 4.350 0.006 0.000 0.194 224 E C 2.589 179.378 176.600 0.314 0.000 0.989 224 E CA 0.519 57.105 56.400 0.309 0.000 0.824 224 E CB -0.540 29.226 29.700 0.110 0.000 0.756 224 E HN 0.284 nan 8.360 nan 0.000 0.477 225 V N 1.262 121.266 119.914 0.150 0.000 2.568 225 V HA -0.263 3.861 4.120 0.006 0.000 0.253 225 V C 2.096 178.289 176.094 0.165 0.000 1.072 225 V CA 1.607 63.976 62.300 0.114 0.000 1.084 225 V CB -0.252 31.707 31.823 0.226 0.000 0.676 225 V HN 0.203 nan 8.190 nan 0.000 0.469 226 R N -0.907 119.620 120.500 0.045 0.000 2.189 226 R HA -0.043 4.300 4.340 0.006 0.000 0.223 226 R C 0.798 176.930 176.300 -0.279 0.000 1.092 226 R CA 0.704 56.685 56.100 -0.198 0.000 0.989 226 R CB -0.295 29.797 30.300 -0.347 0.000 0.876 226 R HN 0.645 nan 8.270 nan 0.000 0.457 227 H N 0.141 119.231 119.070 0.034 0.000 2.970 227 H HA 0.119 4.677 4.556 0.003 0.000 0.226 227 H C 1.224 176.371 175.328 -0.301 0.000 1.909 227 H CA 0.751 56.760 56.048 -0.065 0.000 1.388 227 H CB 0.236 30.008 29.762 0.016 0.000 1.773 227 H HN 0.499 nan 8.280 nan 0.000 0.559 228 G N 1.273 109.940 108.800 -0.222 0.000 2.579 228 G HA2 -0.376 3.587 3.960 0.006 0.000 0.222 228 G HA3 -0.376 3.587 3.960 0.006 0.000 0.222 228 G C 0.996 175.718 174.900 -0.296 0.000 1.201 228 G CA 0.336 45.245 45.100 -0.319 0.000 0.710 228 G HN 0.445 nan 8.290 nan 0.000 0.516 229 F N 2.623 122.517 119.950 -0.094 0.000 2.161 229 F HA -0.031 4.504 4.527 0.013 0.000 0.300 229 F C 2.707 178.506 175.800 -0.002 0.000 1.089 229 F CA 2.096 60.022 58.000 -0.124 0.000 1.282 229 F CB -0.364 38.300 39.000 -0.561 0.000 1.010 229 F HN 0.530 nan 8.300 nan 0.000 0.485 230 K N 0.947 121.441 120.400 0.157 0.000 2.442 230 K HA 0.011 4.334 4.320 0.006 0.000 0.198 230 K C 1.969 178.640 176.600 0.117 0.000 1.044 230 K CA 1.024 57.415 56.287 0.172 0.000 0.948 230 K CB -0.655 31.809 32.500 -0.060 0.000 0.762 230 K HN 0.191 nan 8.250 nan 0.000 0.472 231 A N 2.130 124.991 122.820 0.069 0.000 2.024 231 A HA -0.105 4.218 4.320 0.006 0.000 0.220 231 A C 1.975 179.622 177.584 0.105 0.000 1.164 231 A CA 1.415 53.487 52.037 0.058 0.000 0.643 231 A CB -0.631 18.389 19.000 0.033 0.000 0.806 231 A HN 0.566 nan 8.150 nan 0.000 0.451 232 I N -2.998 117.665 120.570 0.154 0.000 3.810 232 I HA 0.478 4.652 4.170 0.006 0.000 0.322 232 I C 0.696 176.825 176.117 0.021 0.000 1.288 232 I CA -0.429 60.958 61.300 0.145 0.000 1.143 232 I CB -0.581 37.591 38.000 0.287 0.000 1.012 232 I HN 0.137 nan 8.210 nan 0.000 0.423 233 A N 1.518 124.390 122.820 0.087 0.000 2.271 233 A HA 0.715 5.038 4.320 0.006 0.000 0.317 233 A C -0.482 177.160 177.584 0.096 0.000 1.245 233 A CA -0.328 51.758 52.037 0.081 0.000 0.857 233 A CB 0.311 19.460 19.000 0.249 0.000 1.175 233 A HN 0.504 nan 8.150 nan 0.000 0.512 234 D N 0.828 121.264 120.400 0.060 0.000 3.225 234 D HA 0.211 4.854 4.640 0.006 0.000 0.294 234 D C 0.929 177.288 176.300 0.099 0.000 1.306 234 D CA 0.067 54.112 54.000 0.076 0.000 1.019 234 D CB -0.069 40.767 40.800 0.061 0.000 1.344 234 D HN 0.277 nan 8.370 nan 0.000 0.615 235 E N 0.377 120.638 120.200 0.101 0.000 2.401 235 E HA -0.177 4.177 4.350 0.006 0.000 0.199 235 E C 0.537 177.292 176.600 0.257 0.000 1.023 235 E CA 0.974 57.459 56.400 0.142 0.000 0.859 235 E CB -0.300 29.464 29.700 0.106 0.000 0.780 235 E HN 0.530 nan 8.360 nan 0.000 0.523 236 K N 0.576 121.091 120.400 0.191 0.000 2.372 236 K HA 0.154 4.478 4.320 0.006 0.000 0.200 236 K C -0.140 176.548 176.600 0.148 0.000 1.022 236 K CA 0.094 56.483 56.287 0.171 0.000 1.125 236 K CB 0.776 33.316 32.500 0.067 0.000 0.855 236 K HN -0.028 nan 8.250 nan 0.000 0.524 237 T N 1.581 116.253 114.554 0.196 0.000 2.824 237 T HA 0.350 4.703 4.350 0.006 0.000 0.280 237 T C -0.948 173.862 174.700 0.183 0.000 0.995 237 T CA -0.673 61.474 62.100 0.078 0.000 1.009 237 T CB 1.624 70.459 68.868 -0.056 0.000 0.955 237 T HN -0.055 nan 8.240 nan 0.000 0.452 238 L N 4.113 125.306 121.223 -0.051 0.000 2.296 238 L HA 0.689 5.033 4.340 0.006 0.000 0.286 238 L C -1.018 175.621 176.870 -0.386 0.000 1.023 238 L CA -0.525 54.221 54.840 -0.158 0.000 0.812 238 L CB 1.254 42.889 42.059 -0.707 0.000 1.223 238 L HN 0.444 nan 8.230 nan 0.000 0.421 239 V N 5.957 125.657 119.914 -0.358 0.000 2.398 239 V HA 0.461 4.584 4.120 0.006 0.000 0.286 239 V C -0.413 175.447 176.094 -0.390 0.000 1.026 239 V CA -0.652 61.348 62.300 -0.499 0.000 0.868 239 V CB 1.749 33.127 31.823 -0.740 0.000 0.982 239 V HN 0.524 nan 8.190 nan 0.000 0.443 240 V N 6.532 126.187 119.914 -0.431 0.000 2.313 240 V HA 0.379 4.502 4.120 0.006 0.000 0.278 240 V C -0.318 175.707 176.094 -0.115 0.000 1.017 240 V CA -0.486 61.655 62.300 -0.265 0.000 0.823 240 V CB 1.382 33.007 31.823 -0.329 0.000 1.010 240 V HN 0.654 nan 8.190 nan 0.000 0.443 241 L N 7.093 128.281 121.223 -0.058 0.000 2.272 241 L HA 0.633 4.976 4.340 0.006 0.000 0.289 241 L C -0.238 176.659 176.870 0.044 0.000 1.032 241 L CA 0.119 54.955 54.840 -0.007 0.000 0.810 241 L CB 1.160 43.223 42.059 0.006 0.000 1.205 241 L HN 0.601 nan 8.230 nan 0.000 0.422 242 M N 6.456 126.092 119.600 0.060 0.000 2.101 242 M HA 0.561 5.044 4.480 0.006 0.000 0.340 242 M C -1.117 175.193 176.300 0.017 0.000 1.057 242 M CA -0.625 54.744 55.300 0.115 0.000 0.984 242 M CB 1.831 34.480 32.600 0.082 0.000 1.560 242 M HN 0.465 nan 8.290 nan 0.000 0.435 243 V N 3.462 123.407 119.914 0.051 0.000 2.777 243 V HA 0.227 4.350 4.120 0.006 0.000 0.306 243 V C 0.186 176.301 176.094 0.034 0.000 1.112 243 V CA -0.231 62.042 62.300 -0.046 0.000 0.917 243 V CB 2.173 33.831 31.823 -0.275 0.000 1.018 243 V HN 1.019 nan 8.190 nan 0.000 0.426 244 E N 3.758 123.980 120.200 0.036 0.000 2.016 244 E HA -0.065 4.288 4.350 0.006 0.000 0.190 244 E C 0.289 176.925 176.600 0.060 0.000 0.985 244 E CA 1.164 57.617 56.400 0.088 0.000 0.802 244 E CB 0.364 30.107 29.700 0.071 0.000 0.762 244 E HN 0.695 nan 8.360 nan 0.000 0.448 245 E N 1.308 121.540 120.200 0.053 0.000 2.518 245 E HA 0.226 4.579 4.350 0.006 0.000 0.240 245 E C -2.562 174.105 176.600 0.111 0.000 0.996 245 E CA -2.702 53.744 56.400 0.076 0.000 0.768 245 E CB 1.262 31.018 29.700 0.094 0.000 1.329 245 E HN 0.035 nan 8.360 nan 0.000 0.408 246 P HA 0.247 nan 4.420 nan 0.000 0.274 246 P C -0.634 176.888 177.300 0.370 0.000 1.231 246 P CA -0.300 62.773 63.100 -0.045 0.000 0.790 246 P CB 0.498 32.074 31.700 -0.206 0.000 0.951 247 F N -1.648 118.584 119.950 0.470 0.000 2.814 247 F HA 0.536 5.066 4.527 0.005 0.000 0.353 247 F C 1.846 177.833 175.800 0.311 0.000 1.177 247 F CA -1.404 56.765 58.000 0.281 0.000 1.036 247 F CB -0.052 39.042 39.000 0.156 0.000 1.455 247 F HN 0.361 nan 8.300 nan 0.000 0.520 248 E N -0.100 120.310 120.200 0.351 0.000 2.114 248 E HA -0.219 4.134 4.350 0.006 0.000 0.199 248 E C 1.469 178.172 176.600 0.172 0.000 1.008 248 E CA 2.637 59.181 56.400 0.241 0.000 0.810 248 E CB -0.211 29.662 29.700 0.288 0.000 0.739 248 E HN 0.626 nan 8.360 nan 0.000 0.456 249 W N 0.308 121.386 121.300 -0.371 0.000 2.350 249 W HA -0.130 4.533 4.660 0.006 0.000 0.289 249 W C 2.139 178.497 176.519 -0.268 0.000 1.215 249 W CA 1.589 58.633 57.345 -0.500 0.000 1.236 249 W CB -0.980 27.850 29.460 -1.049 0.000 1.130 249 W HN 0.380 nan 8.180 nan 0.000 0.541 250 H N -0.911 118.168 119.070 0.015 0.000 2.389 250 H HA -0.099 4.460 4.556 0.006 0.000 0.299 250 H C 1.956 177.331 175.328 0.079 0.000 1.081 250 H CA 2.001 58.109 56.048 0.099 0.000 1.345 250 H CB -0.188 29.576 29.762 0.003 0.000 1.393 250 H HN 0.206 nan 8.280 nan 0.000 0.520 251 E N 0.869 121.167 120.200 0.164 0.000 2.072 251 E HA -0.146 4.208 4.350 0.006 0.000 0.191 251 E C 1.885 178.526 176.600 0.068 0.000 0.985 251 E CA 0.910 57.374 56.400 0.107 0.000 0.801 251 E CB 0.020 29.773 29.700 0.088 0.000 0.750 251 E HN 0.446 nan 8.360 nan 0.000 0.452 252 K N 0.532 120.956 120.400 0.040 0.000 2.097 252 K HA -0.143 4.180 4.320 0.006 0.000 0.206 252 K C 2.202 178.786 176.600 -0.027 0.000 1.049 252 K CA 0.743 57.014 56.287 -0.027 0.000 0.933 252 K CB -0.145 32.289 32.500 -0.111 0.000 0.717 252 K HN 0.021 nan 8.250 nan 0.000 0.442 253 L N 0.989 122.237 121.223 0.041 0.000 2.046 253 L HA -0.157 4.187 4.340 0.006 0.000 0.208 253 L C 2.033 178.993 176.870 0.150 0.000 1.077 253 L CA 1.409 56.295 54.840 0.076 0.000 0.747 253 L CB -0.260 41.927 42.059 0.213 0.000 0.896 253 L HN -0.101 nan 8.230 nan 0.000 0.432 254 V N 0.008 120.022 119.914 0.166 0.000 2.295 254 V HA -0.340 3.783 4.120 0.006 0.000 0.246 254 V C 2.624 178.788 176.094 0.116 0.000 1.049 254 V CA 2.206 64.608 62.300 0.170 0.000 1.024 254 V CB -0.763 31.123 31.823 0.106 0.000 0.648 254 V HN 0.550 nan 8.190 nan 0.000 0.447 255 K N 0.146 120.576 120.400 0.050 0.000 2.103 255 K HA -0.277 4.047 4.320 0.006 0.000 0.207 255 K C 2.201 178.788 176.600 -0.020 0.000 1.048 255 K CA 2.103 58.396 56.287 0.009 0.000 0.930 255 K CB -0.158 32.335 32.500 -0.012 0.000 0.716 255 K HN 0.609 nan 8.250 nan 0.000 0.444 256 E N -0.483 119.674 120.200 -0.071 0.000 2.051 256 E HA -0.196 4.157 4.350 0.006 0.000 0.192 256 E C 1.718 178.206 176.600 -0.186 0.000 0.991 256 E CA 1.353 57.645 56.400 -0.181 0.000 0.799 256 E CB -0.123 29.390 29.700 -0.311 0.000 0.748 256 E HN 0.307 nan 8.360 nan 0.000 0.449 257 F N 1.161 121.091 119.950 -0.034 0.000 2.146 257 F HA -0.036 4.493 4.527 0.004 0.000 0.298 257 F C 2.273 178.051 175.800 -0.037 0.000 1.096 257 F CA 1.152 59.133 58.000 -0.032 0.000 1.275 257 F CB -0.124 38.858 39.000 -0.029 0.000 1.008 257 F HN -0.069 nan 8.300 nan 0.000 0.480 258 K N -0.193 120.289 120.400 0.137 0.000 2.147 258 K HA -0.220 4.103 4.320 0.006 0.000 0.205 258 K C 1.716 178.328 176.600 0.019 0.000 1.049 258 K CA 1.510 57.826 56.287 0.048 0.000 0.936 258 K CB -0.470 32.036 32.500 0.009 0.000 0.722 258 K HN 0.209 nan 8.250 nan 0.000 0.446 259 N N 1.240 119.941 118.700 0.002 0.000 2.381 259 N HA -0.155 4.588 4.740 0.006 0.000 0.182 259 N C 1.326 176.830 175.510 -0.010 0.000 1.025 259 N CA 0.921 53.960 53.050 -0.018 0.000 0.888 259 N CB 0.220 38.680 38.487 -0.044 0.000 0.965 259 N HN 0.208 nan 8.380 nan 0.000 0.438 260 Q N -1.474 118.332 119.800 0.010 0.000 2.403 260 Q HA 0.203 4.547 4.340 0.006 0.000 0.203 260 Q C 0.808 176.836 176.000 0.046 0.000 0.932 260 Q CA 0.466 56.285 55.803 0.025 0.000 0.945 260 Q CB 0.613 29.378 28.738 0.044 0.000 1.045 260 Q HN 0.510 nan 8.270 nan 0.000 0.511 261 G N 0.409 109.233 108.800 0.040 0.000 2.213 261 G HA2 -0.269 3.694 3.960 0.006 0.000 0.226 261 G HA3 -0.269 3.694 3.960 0.006 0.000 0.226 261 G C 0.305 175.227 174.900 0.038 0.000 0.992 261 G CA -0.135 44.984 45.100 0.033 0.000 0.632 261 G HN 0.509 nan 8.290 nan 0.000 0.511 262 A N 0.276 123.139 122.820 0.072 0.000 2.366 262 A HA 0.645 4.968 4.320 0.006 0.000 0.249 262 A C 0.537 178.103 177.584 -0.030 0.000 1.084 262 A CA 0.512 52.587 52.037 0.064 0.000 0.794 262 A CB 0.390 19.446 19.000 0.093 0.000 1.034 262 A HN 0.404 nan 8.150 nan 0.000 0.491 263 K N 0.121 120.461 120.400 -0.100 0.000 2.118 263 K HA 0.604 4.927 4.320 0.006 0.000 0.254 263 K C -1.279 175.274 176.600 -0.077 0.000 0.961 263 K CA -0.566 55.600 56.287 -0.201 0.000 0.876 263 K CB 1.898 34.090 32.500 -0.514 0.000 1.077 263 K HN 0.390 nan 8.250 nan 0.000 0.440 264 V N 3.157 123.032 119.914 -0.066 0.000 2.540 264 V HA 0.314 4.437 4.120 0.006 0.000 0.302 264 V C -1.063 175.066 176.094 0.057 0.000 1.035 264 V CA -1.034 61.243 62.300 -0.039 0.000 0.873 264 V CB 1.578 33.378 31.823 -0.037 0.000 0.992 264 V HN 0.531 nan 8.190 nan 0.000 0.428 265 L N 6.343 127.597 121.223 0.051 0.000 2.305 265 L HA 0.755 5.098 4.340 0.006 0.000 0.284 265 L C -0.663 176.226 176.870 0.031 0.000 1.013 265 L CA -0.006 54.899 54.840 0.109 0.000 0.819 265 L CB 1.696 43.770 42.059 0.024 0.000 1.227 265 L HN 0.424 nan 8.230 nan 0.000 0.417 266 V N 6.946 126.891 119.914 0.051 0.000 2.370 266 V HA 0.473 4.597 4.120 0.006 0.000 0.283 266 V C 0.088 176.191 176.094 0.014 0.000 1.023 266 V CA -0.338 61.979 62.300 0.027 0.000 0.857 266 V CB 1.478 33.315 31.823 0.023 0.000 0.985 266 V HN 0.644 nan 8.190 nan 0.000 0.443 267 I N 5.471 126.056 120.570 0.025 0.000 2.355 267 I HA 0.636 4.809 4.170 0.006 0.000 0.288 267 I C 0.216 176.366 176.117 0.055 0.000 0.999 267 I CA 0.154 61.435 61.300 -0.031 0.000 1.163 267 I CB 1.584 39.580 38.000 -0.006 0.000 1.316 267 I HN 0.787 nan 8.210 nan 0.000 0.454 268 S N 3.166 118.839 115.700 -0.045 0.000 2.752 268 S HA 0.454 4.927 4.470 0.006 0.000 0.284 268 S C -0.545 174.049 174.600 -0.009 0.000 1.189 268 S CA -0.956 57.276 58.200 0.053 0.000 0.835 268 S CB 1.673 64.893 63.200 0.032 0.000 1.192 268 S HN 0.580 nan 8.310 nan 0.000 0.506 269 N N 0.352 119.089 118.700 0.062 0.000 2.338 269 N HA 0.390 5.134 4.740 0.006 0.000 0.251 269 N C -0.830 174.702 175.510 0.037 0.000 1.199 269 N CA -0.169 52.907 53.050 0.044 0.000 0.879 269 N CB 1.274 39.816 38.487 0.092 0.000 1.159 269 N HN 0.547 nan 8.380 nan 0.000 0.514 270 S N 0.400 116.115 115.700 0.025 0.000 2.542 270 S HA 0.463 4.937 4.470 0.006 0.000 0.293 270 S C -2.150 172.460 174.600 0.017 0.000 1.089 270 S CA -1.688 56.526 58.200 0.025 0.000 0.961 270 S CB 1.391 64.607 63.200 0.027 0.000 1.062 270 S HN -0.026 nan 8.310 nan 0.000 0.483 271 P HA 0.102 nan 4.420 nan 0.000 0.255 271 P C -0.295 177.016 177.300 0.018 0.000 1.248 271 P CA 0.046 63.155 63.100 0.016 0.000 0.807 271 P CB 0.111 31.820 31.700 0.016 0.000 1.150 272 Q N 1.211 121.025 119.800 0.024 0.000 2.330 272 Q HA 0.069 4.412 4.340 0.006 0.000 0.279 272 Q C -0.057 175.957 176.000 0.024 0.000 1.024 272 Q CA 0.301 56.121 55.803 0.029 0.000 0.900 272 Q CB 0.196 28.959 28.738 0.042 0.000 1.221 272 Q HN 0.017 nan 8.270 nan 0.000 0.396 273 D N 2.893 123.308 120.400 0.024 0.000 2.359 273 D HA 0.136 4.780 4.640 0.006 0.000 0.230 273 D C -0.102 176.215 176.300 0.027 0.000 1.118 273 D CA -0.161 53.850 54.000 0.019 0.000 0.844 273 D CB 0.575 41.382 40.800 0.011 0.000 1.059 273 D HN 0.471 nan 8.370 nan 0.000 0.493 274 L N 3.088 124.329 121.223 0.030 0.000 2.628 274 L HA 0.342 4.686 4.340 0.006 0.000 0.229 274 L C 1.558 178.447 176.870 0.032 0.000 1.137 274 L CA 0.121 54.988 54.840 0.045 0.000 0.909 274 L CB -0.022 42.075 42.059 0.062 0.000 1.137 274 L HN 0.748 nan 8.230 nan 0.000 0.470 275 G N 0.225 109.033 108.800 0.012 0.000 2.141 275 G HA2 -0.217 3.747 3.960 0.006 0.000 0.231 275 G HA3 -0.217 3.747 3.960 0.006 0.000 0.231 275 G C 0.302 175.188 174.900 -0.023 0.000 0.984 275 G CA 0.083 45.180 45.100 -0.005 0.000 0.660 275 G HN 0.436 nan 8.290 nan 0.000 0.525 276 Q N 0.374 120.163 119.800 -0.019 0.000 2.492 276 Q HA 0.283 4.626 4.340 0.006 0.000 0.238 276 Q C 0.197 176.130 176.000 -0.112 0.000 1.045 276 Q CA 0.553 56.332 55.803 -0.041 0.000 0.934 276 Q CB 0.990 29.725 28.738 -0.004 0.000 1.276 276 Q HN 0.303 nan 8.270 nan 0.000 0.521 277 D N -0.229 120.045 120.400 -0.211 0.000 2.277 277 D HA 0.045 4.689 4.640 0.006 0.000 0.209 277 D C -0.181 175.747 176.300 -0.619 0.000 0.970 277 D CA 1.071 54.780 54.000 -0.485 0.000 0.874 277 D CB 0.288 40.649 40.800 -0.732 0.000 0.982 277 D HN 0.433 nan 8.370 nan 0.000 0.504 278 Y N -0.194 120.118 120.300 0.021 0.000 2.499 278 Y HA 0.441 4.994 4.550 0.005 0.000 0.347 278 Y C -0.102 175.872 175.900 0.123 0.000 0.987 278 Y CA -0.948 57.225 58.100 0.122 0.000 1.044 278 Y CB 2.307 40.794 38.460 0.046 0.000 1.245 278 Y HN -0.365 nan 8.280 nan 0.000 0.461 279 S N 2.941 118.847 115.700 0.344 0.000 2.571 279 S HA 0.760 5.233 4.470 0.006 0.000 0.284 279 S C -1.499 173.139 174.600 0.065 0.000 1.128 279 S CA -0.476 57.809 58.200 0.142 0.000 0.970 279 S CB 0.449 63.685 63.200 0.060 0.000 1.039 279 S HN 0.570 nan 8.310 nan 0.000 0.485 280 I N 3.702 124.232 120.570 -0.066 0.000 2.468 280 I HA 0.368 4.541 4.170 0.006 0.000 0.284 280 I C -0.480 175.455 176.117 -0.303 0.000 1.038 280 I CA -0.416 60.664 61.300 -0.365 0.000 1.083 280 I CB 1.946 39.608 38.000 -0.563 0.000 1.223 280 I HN 0.566 nan 8.210 nan 0.000 0.443 281 E N 6.993 127.096 120.200 -0.163 0.000 2.156 281 E HA 0.590 4.944 4.350 0.006 0.000 0.279 281 E C -1.080 175.482 176.600 -0.064 0.000 0.965 281 E CA -0.575 55.780 56.400 -0.076 0.000 0.789 281 E CB 2.170 31.879 29.700 0.015 0.000 1.098 281 E HN 0.426 nan 8.360 nan 0.000 0.397 282 L N 4.001 125.136 121.223 -0.146 0.000 2.330 282 L HA 0.493 4.836 4.340 0.006 0.000 0.271 282 L C -2.288 174.554 176.870 -0.047 0.000 1.013 282 L CA -2.593 52.169 54.840 -0.131 0.000 0.816 282 L CB 1.314 43.163 42.059 -0.350 0.000 1.287 282 L HN 0.275 nan 8.230 nan 0.000 0.435 283 P HA 0.064 nan 4.420 nan 0.000 0.264 283 P C -0.874 176.447 177.300 0.035 0.000 1.193 283 P CA -0.110 63.000 63.100 0.016 0.000 0.763 283 P CB 0.413 32.124 31.700 0.018 0.000 0.810 284 R N 3.742 124.269 120.500 0.046 0.000 2.340 284 R HA 0.407 4.750 4.340 0.006 0.000 0.300 284 R C -0.395 175.948 176.300 0.071 0.000 1.069 284 R CA -0.170 55.972 56.100 0.069 0.000 0.984 284 R CB 0.037 30.375 30.300 0.063 0.000 1.003 284 R HN 0.473 nan 8.270 nan 0.000 0.459 285 L N 1.258 122.536 121.223 0.092 0.000 2.211 285 L HA 0.408 4.751 4.340 0.006 0.000 0.259 285 L C 0.195 177.124 176.870 0.098 0.000 1.031 285 L CA -1.180 53.715 54.840 0.091 0.000 0.877 285 L CB 1.500 43.621 42.059 0.104 0.000 1.457 285 L HN 0.568 nan 8.230 nan 0.000 0.466 286 S N 0.001 115.762 115.700 0.102 0.000 2.558 286 S HA -0.073 4.400 4.470 0.006 0.000 0.291 286 S C 1.101 175.770 174.600 0.115 0.000 1.306 286 S CA 0.102 58.365 58.200 0.105 0.000 1.056 286 S CB 0.403 63.672 63.200 0.114 0.000 0.836 286 S HN 0.653 nan 8.310 nan 0.000 0.504 287 K N 2.496 122.955 120.400 0.100 0.000 2.107 287 K HA -0.232 4.092 4.320 0.006 0.000 0.211 287 K C 1.418 178.075 176.600 0.095 0.000 1.049 287 K CA 2.391 58.728 56.287 0.084 0.000 0.927 287 K CB -0.305 32.230 32.500 0.058 0.000 0.714 287 K HN 0.877 nan 8.250 nan 0.000 0.452 288 D N -0.388 120.083 120.400 0.118 0.000 2.183 288 D HA -0.126 4.518 4.640 0.006 0.000 0.203 288 D C 1.494 177.952 176.300 0.263 0.000 0.969 288 D CA 1.339 55.432 54.000 0.156 0.000 0.842 288 D CB -0.250 40.660 40.800 0.183 0.000 0.957 288 D HN 0.280 nan 8.370 nan 0.000 0.484 289 A N -0.064 122.897 122.820 0.235 0.000 2.195 289 A HA 0.045 4.368 4.320 0.006 0.000 0.210 289 A C 1.925 179.658 177.584 0.248 0.000 1.165 289 A CA 0.563 52.776 52.037 0.293 0.000 0.806 289 A CB -0.804 18.345 19.000 0.248 0.000 0.847 289 A HN 0.193 nan 8.150 nan 0.000 0.482 290 N N 0.829 119.642 118.700 0.189 0.000 2.192 290 N HA -0.119 4.625 4.740 0.006 0.000 0.188 290 N C -1.267 174.373 175.510 0.217 0.000 1.013 290 N CA 1.965 55.124 53.050 0.181 0.000 0.863 290 N CB -0.532 38.040 38.487 0.142 0.000 0.990 290 N HN 0.305 nan 8.380 nan 0.000 0.430 291 P HA 0.000 nan 4.420 nan 0.000 0.223 291 P C 1.129 178.531 177.300 0.170 0.000 1.151 291 P CA 0.691 63.800 63.100 0.014 0.000 0.787 291 P CB 0.110 31.722 31.700 -0.147 0.000 0.788 292 I N 0.330 121.022 120.570 0.203 0.000 2.151 292 I HA -0.218 3.956 4.170 0.006 0.000 0.243 292 I C -0.590 175.619 176.117 0.154 0.000 1.080 292 I CA 2.063 63.479 61.300 0.194 0.000 1.339 292 I CB -1.883 36.243 38.000 0.210 0.000 1.039 292 I HN 0.029 nan 8.210 nan 0.000 0.409 293 P HA -0.146 nan 4.420 nan 0.000 0.225 293 P C 1.059 178.360 177.300 0.003 0.000 1.148 293 P CA 1.284 64.412 63.100 0.047 0.000 0.779 293 P CB -0.081 31.614 31.700 -0.009 0.000 0.780 294 Y N -1.047 119.231 120.300 -0.036 0.000 2.314 294 Y HA -0.061 4.493 4.550 0.006 0.000 0.293 294 Y C 2.178 178.021 175.900 -0.095 0.000 1.129 294 Y CA 0.793 58.852 58.100 -0.068 0.000 1.201 294 Y CB -1.157 37.256 38.460 -0.079 0.000 0.999 294 Y HN -0.132 nan 8.280 nan 0.000 0.541 295 L N 0.555 121.814 121.223 0.060 0.000 1.989 295 L HA -0.190 4.154 4.340 0.006 0.000 0.211 295 L C -0.267 176.573 176.870 -0.051 0.000 1.071 295 L CA 1.422 56.227 54.840 -0.058 0.000 0.749 295 L CB -1.798 40.224 42.059 -0.061 0.000 0.890 295 L HN 0.151 nan 8.230 nan 0.000 0.431 296 P HA -0.172 nan 4.420 nan 0.000 0.220 296 P C 1.760 179.059 177.300 -0.002 0.000 1.148 296 P CA 1.362 64.457 63.100 -0.009 0.000 0.803 296 P CB -0.041 31.663 31.700 0.008 0.000 0.782 297 I N 0.490 121.052 120.570 -0.014 0.000 2.163 297 I HA -0.147 4.026 4.170 0.006 0.000 0.240 297 I C 2.675 178.799 176.117 0.012 0.000 1.081 297 I CA 1.486 62.779 61.300 -0.013 0.000 1.353 297 I CB -1.667 36.281 38.000 -0.086 0.000 1.054 297 I HN -0.072 nan 8.210 nan 0.000 0.407 298 V N -0.926 118.979 119.914 -0.015 0.000 2.626 298 V HA -0.204 3.920 4.120 0.006 0.000 0.252 298 V C 2.198 178.269 176.094 -0.038 0.000 1.067 298 V CA 1.203 63.485 62.300 -0.029 0.000 1.081 298 V CB -1.119 30.584 31.823 -0.200 0.000 0.686 298 V HN 0.387 nan 8.190 nan 0.000 0.468 299 Q N 0.266 120.035 119.800 -0.051 0.000 2.079 299 Q HA 0.015 4.358 4.340 0.006 0.000 0.200 299 Q C 2.315 178.341 176.000 0.043 0.000 0.974 299 Q CA 1.949 57.732 55.803 -0.033 0.000 0.840 299 Q CB -0.287 28.418 28.738 -0.055 0.000 0.898 299 Q HN 0.611 nan 8.270 nan 0.000 0.430 300 L N 0.054 121.322 121.223 0.075 0.000 2.093 300 L HA -0.175 4.168 4.340 0.006 0.000 0.208 300 L C 2.287 179.320 176.870 0.271 0.000 1.085 300 L CA 0.421 55.373 54.840 0.186 0.000 0.755 300 L CB -0.319 41.865 42.059 0.208 0.000 0.904 300 L HN 0.270 nan 8.230 nan 0.000 0.435 301 L N -0.700 120.628 121.223 0.175 0.000 2.046 301 L HA -0.184 4.160 4.340 0.006 0.000 0.208 301 L C 2.559 179.517 176.870 0.147 0.000 1.077 301 L CA 1.814 56.751 54.840 0.163 0.000 0.747 301 L CB -0.465 41.671 42.059 0.128 0.000 0.896 301 L HN 0.079 nan 8.230 nan 0.000 0.432 302 S N -1.577 114.192 115.700 0.116 0.000 2.368 302 S HA -0.213 4.260 4.470 0.006 0.000 0.224 302 S C 1.821 176.427 174.600 0.010 0.000 1.029 302 S CA 1.370 59.606 58.200 0.060 0.000 0.988 302 S CB -0.652 62.574 63.200 0.044 0.000 0.838 302 S HN 0.636 nan 8.310 nan 0.000 0.462 303 Y N 1.123 121.372 120.300 -0.085 0.000 2.114 303 Y HA -0.207 4.346 4.550 0.006 0.000 0.284 303 Y C 1.958 177.697 175.900 -0.268 0.000 1.143 303 Y CA 1.428 59.407 58.100 -0.203 0.000 1.135 303 Y CB -0.598 37.684 38.460 -0.296 0.000 0.980 303 Y HN 0.210 nan 8.280 nan 0.000 0.499 304 Y N 0.183 120.446 120.300 -0.062 0.000 2.352 304 Y HA -0.123 4.430 4.550 0.005 0.000 0.292 304 Y C 2.419 178.180 175.900 -0.233 0.000 1.136 304 Y CA 1.684 59.687 58.100 -0.163 0.000 1.227 304 Y CB -0.406 38.045 38.460 -0.014 0.000 0.991 304 Y HN 0.074 nan 8.280 nan 0.000 0.545 305 K N 0.653 120.990 120.400 -0.104 0.000 2.097 305 K HA -0.058 4.266 4.320 0.006 0.000 0.205 305 K C 2.155 178.571 176.600 -0.308 0.000 1.050 305 K CA 1.256 57.383 56.287 -0.266 0.000 0.938 305 K CB -0.555 31.735 32.500 -0.350 0.000 0.718 305 K HN 0.150 nan 8.250 nan 0.000 0.442 306 A N 0.140 122.783 122.820 -0.294 0.000 1.877 306 A HA -0.117 4.207 4.320 0.006 0.000 0.216 306 A C 2.309 179.712 177.584 -0.302 0.000 1.186 306 A CA 1.950 53.819 52.037 -0.280 0.000 0.620 306 A CB -0.873 17.958 19.000 -0.281 0.000 0.822 306 A HN 0.114 nan 8.150 nan 0.000 0.443 307 V N 1.046 120.710 119.914 -0.417 0.000 2.407 307 V HA -0.228 3.895 4.120 0.006 0.000 0.248 307 V C 2.915 178.890 176.094 -0.199 0.000 1.055 307 V CA 2.280 64.375 62.300 -0.342 0.000 1.049 307 V CB -0.876 30.689 31.823 -0.430 0.000 0.662 307 V HN 0.830 nan 8.190 nan 0.000 0.455 308 S N 0.402 115.992 115.700 -0.183 0.000 2.474 308 S HA -0.146 4.327 4.470 0.006 0.000 0.235 308 S C 1.776 176.287 174.600 -0.148 0.000 0.997 308 S CA 1.008 59.119 58.200 -0.148 0.000 0.949 308 S CB -0.363 62.733 63.200 -0.174 0.000 0.766 308 S HN 0.644 nan 8.310 nan 0.000 0.517 309 R N 0.307 120.712 120.500 -0.160 0.000 2.393 309 R HA 0.345 4.689 4.340 0.006 0.000 0.244 309 R C 1.326 177.566 176.300 -0.100 0.000 0.920 309 R CA 0.355 56.383 56.100 -0.120 0.000 1.076 309 R CB 0.121 30.355 30.300 -0.111 0.000 1.119 309 R HN 0.497 nan 8.270 nan 0.000 0.524 310 G N 1.358 110.091 108.800 -0.111 0.000 2.179 310 G HA2 -0.287 3.676 3.960 0.006 0.000 0.257 310 G HA3 -0.287 3.676 3.960 0.006 0.000 0.257 310 G C 0.054 174.894 174.900 -0.100 0.000 1.010 310 G CA 0.132 45.174 45.100 -0.096 0.000 0.736 310 G HN 0.176 nan 8.290 nan 0.000 0.513 311 L N -0.509 120.640 121.223 -0.124 0.000 2.416 311 L HA 0.539 4.883 4.340 0.006 0.000 0.262 311 L C 0.505 177.297 176.870 -0.130 0.000 1.093 311 L CA -1.145 53.625 54.840 -0.117 0.000 0.801 311 L CB 1.136 43.127 42.059 -0.113 0.000 1.191 311 L HN 0.138 nan 8.230 nan 0.000 0.459 312 N N 1.884 120.523 118.700 -0.100 0.000 2.621 312 N HA 0.250 4.993 4.740 0.006 0.000 0.237 312 N C -1.841 173.631 175.510 -0.063 0.000 0.997 312 N CA -2.219 50.783 53.050 -0.079 0.000 0.918 312 N CB 1.201 39.655 38.487 -0.056 0.000 1.122 312 N HN 0.222 nan 8.380 nan 0.000 0.510 313 P HA -0.055 nan 4.420 nan 0.000 0.225 313 P C 0.061 177.369 177.300 0.015 0.000 1.148 313 P CA 0.810 63.900 63.100 -0.016 0.000 0.779 313 P CB 0.597 32.306 31.700 0.015 0.000 0.780 314 D N 0.329 120.740 120.400 0.018 0.000 2.144 314 D HA -0.076 4.567 4.640 0.006 0.000 0.200 314 D C 0.204 176.505 176.300 0.002 0.000 0.978 314 D CA 1.256 55.265 54.000 0.014 0.000 0.833 314 D CB -0.495 40.312 40.800 0.012 0.000 0.961 314 D HN 0.295 nan 8.370 nan 0.000 0.470 315 N N 0.040 118.733 118.700 -0.012 0.000 2.725 315 N HA 0.264 5.007 4.740 0.006 0.000 0.248 315 N C -2.758 172.729 175.510 -0.038 0.000 1.402 315 N CA -0.884 52.155 53.050 -0.018 0.000 0.766 315 N CB 2.117 40.593 38.487 -0.018 0.000 1.223 315 N HN -0.093 nan 8.380 nan 0.000 0.515 316 P HA 0.061 nan 4.420 nan 0.000 0.269 316 P C -0.223 177.014 177.300 -0.106 0.000 1.215 316 P CA -0.371 62.691 63.100 -0.065 0.000 0.780 316 P CB 0.589 32.271 31.700 -0.030 0.000 0.898 317 R N 1.690 122.057 120.500 -0.220 0.000 2.679 317 R HA 0.089 4.432 4.340 0.006 0.000 0.268 317 R C -0.362 175.750 176.300 -0.313 0.000 1.044 317 R CA -0.165 55.675 56.100 -0.432 0.000 1.105 317 R CB -0.580 29.211 30.300 -0.848 0.000 0.989 317 R HN 0.362 nan 8.270 nan 0.000 0.447 318 F N -1.699 118.245 119.950 -0.011 0.000 2.778 318 F HA -0.272 4.259 4.527 0.006 0.000 0.399 318 F C -0.070 175.716 175.800 -0.022 0.000 0.604 318 F CA 0.196 58.185 58.000 -0.018 0.000 1.106 318 F CB -1.772 37.219 39.000 -0.015 0.000 1.643 318 F HN 0.431 nan 8.300 nan 0.000 0.290 319 L N 1.331 122.632 121.223 0.131 0.000 2.325 319 L HA 0.473 4.816 4.340 0.006 0.000 0.279 319 L C 0.422 177.315 176.870 0.039 0.000 1.054 319 L CA -0.624 54.260 54.840 0.073 0.000 0.804 319 L CB 1.069 43.160 42.059 0.052 0.000 1.200 319 L HN -0.148 nan 8.230 nan 0.000 0.436 320 D N 1.161 121.572 120.400 0.020 0.000 2.217 320 D HA 0.132 4.775 4.640 0.006 0.000 0.248 320 D C 0.551 176.858 176.300 0.011 0.000 1.008 320 D CA -0.527 53.476 54.000 0.006 0.000 0.914 320 D CB 2.357 43.147 40.800 -0.017 0.000 1.182 320 D HN 0.305 nan 8.370 nan 0.000 0.451 321 K N 0.298 120.705 120.400 0.012 0.000 2.057 321 K HA -0.032 4.291 4.320 0.006 0.000 0.207 321 K C -0.024 176.589 176.600 0.022 0.000 1.049 321 K CA 1.251 57.549 56.287 0.019 0.000 0.931 321 K CB 0.105 32.617 32.500 0.019 0.000 0.714 321 K HN 0.244 nan 8.250 nan 0.000 0.440 322 V N 1.171 121.094 119.914 0.016 0.000 2.588 322 V HA 0.299 4.422 4.120 0.006 0.000 0.304 322 V C -0.908 175.187 176.094 0.002 0.000 1.042 322 V CA -1.174 61.138 62.300 0.020 0.000 0.877 322 V CB 1.954 33.793 31.823 0.026 0.000 0.996 322 V HN -0.162 nan 8.190 nan 0.000 0.425 323 V N 6.224 126.142 119.914 0.006 0.000 2.389 323 V HA 0.437 4.560 4.120 0.006 0.000 0.264 323 V C 0.402 176.490 176.094 -0.011 0.000 1.049 323 V CA -0.225 62.056 62.300 -0.031 0.000 0.932 323 V CB 0.402 32.221 31.823 -0.006 0.000 1.011 323 V HN 0.796 nan 8.190 nan 0.000 0.475 324 R N 2.896 123.348 120.500 -0.080 0.000 2.854 324 R HA 0.626 4.970 4.340 0.006 0.000 0.271 324 R C -1.366 174.860 176.300 -0.123 0.000 0.996 324 R CA -0.601 55.495 56.100 -0.006 0.000 0.961 324 R CB 2.338 32.646 30.300 0.014 0.000 1.182 324 R HN 0.589 nan 8.270 nan 0.000 0.479 325 W N 0.000 121.316 121.300 0.027 0.000 2.388 325 W HA 0.000 4.662 4.660 0.004 0.000 0.303 325 W CA 0.000 57.362 57.345 0.028 0.000 1.226 325 W CB 0.000 29.484 29.460 0.041 0.000 1.126 325 W HN 0.000 nan 8.180 nan 0.000 0.535