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 3kfa_1_A DATA FIRST_RESID 228 DATA SEQUENCE GSPNYDKWEM ERTDITMKHK LGGGQYGEVY EGVWKKYSLT VAVKTLKEDT DATA SEQUENCE MEVEEFLKEA AVMKEIKHPN LVQLLGVCTR EPPFYIITEF MTYGNLLDYL DATA SEQUENCE RECNRQEVSA VVLLYMATQI SSAMEYLEKK NFIHRDLAAR NCLVGENHLV DATA SEQUENCE KVADFGLSRL MTGDTYTAHA GAKFPIKWTA PESLAYNKFS IKSDVWAFGV DATA SEQUENCE LLWEIATYGM SPYPGIDLSQ VYELLEKDYR MERPEGCPEK VYELMRACWQ DATA SEQUENCE WNPSDRPSFA EIHQAFETMF QESSISDEVE KELG 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 228 G HA2 0.000 nan 3.960 nan 0.000 0.244 228 G HA3 0.000 3.853 3.960 -0.178 0.000 0.244 228 G C 0.000 174.839 174.900 -0.101 0.000 0.946 228 G CA 0.000 44.949 45.100 -0.252 0.000 0.502 229 S N -0.306 115.375 115.700 -0.032 0.000 2.661 229 S HA 0.597 4.961 4.470 -0.178 0.000 0.285 229 S C -2.103 172.541 174.600 0.074 0.000 1.138 229 S CA -0.827 57.386 58.200 0.022 0.000 0.855 229 S CB 2.424 65.639 63.200 0.026 0.000 1.136 229 S HN -0.086 nan 8.310 nan 0.000 0.484 230 P HA 0.056 nan 4.420 nan 0.000 0.218 230 P C 0.112 177.460 177.300 0.079 0.000 1.149 230 P CA 1.103 64.240 63.100 0.061 0.000 0.817 230 P CB -0.006 31.718 31.700 0.040 0.000 0.785 231 N N -2.316 116.436 118.700 0.087 0.000 2.273 231 N HA 0.041 4.674 4.740 -0.178 0.000 0.231 231 N C -0.307 175.268 175.510 0.109 0.000 1.134 231 N CA -0.493 52.603 53.050 0.077 0.000 0.856 231 N CB -0.066 38.451 38.487 0.051 0.000 1.068 231 N HN 0.102 nan 8.380 nan 0.000 0.510 232 Y N 2.177 122.488 120.300 0.018 0.000 2.511 232 Y HA 0.039 4.483 4.550 -0.178 0.000 0.332 232 Y C -0.241 175.676 175.900 0.028 0.000 1.177 232 Y CA 0.043 58.155 58.100 0.019 0.000 1.422 232 Y CB 0.404 38.871 38.460 0.012 0.000 1.271 232 Y HN 0.033 nan 8.280 nan 0.000 0.550 233 D N 5.738 125.742 120.400 -0.660 0.000 2.788 233 D HA 0.121 4.654 4.640 -0.178 0.000 0.247 233 D C 0.166 175.978 176.300 -0.813 0.000 1.236 233 D CA -0.569 53.095 54.000 -0.559 0.000 0.898 233 D CB 1.390 42.079 40.800 -0.185 0.000 1.401 233 D HN 0.788 nan 8.370 nan 0.000 0.549 234 K N 1.994 121.932 120.400 -0.769 0.000 2.280 234 K HA -0.097 4.117 4.320 -0.178 0.000 0.202 234 K C 0.965 177.337 176.600 -0.380 0.000 1.047 234 K CA 0.744 56.680 56.287 -0.584 0.000 0.942 234 K CB 0.031 32.325 32.500 -0.344 0.000 0.739 234 K HN 0.385 nan 8.250 nan 0.000 0.457 235 W N 1.861 123.055 121.300 -0.177 0.000 2.942 235 W HA 0.172 4.724 4.660 -0.180 0.000 0.263 235 W C 0.255 176.711 176.519 -0.105 0.000 1.296 235 W CA -0.604 56.676 57.345 -0.107 0.000 1.504 235 W CB 0.566 29.973 29.460 -0.088 0.000 1.096 235 W HN -0.099 nan 8.180 nan 0.000 0.639 236 E N 1.104 121.349 120.200 0.074 0.000 2.338 236 E HA 0.228 4.471 4.350 -0.178 0.000 0.272 236 E C -0.116 176.489 176.600 0.009 0.000 1.029 236 E CA 0.422 56.843 56.400 0.034 0.000 0.872 236 E CB 1.014 30.709 29.700 -0.009 0.000 1.015 236 E HN 0.069 nan 8.360 nan 0.000 0.417 237 M N 1.469 121.067 119.600 -0.004 0.000 2.716 237 M HA 0.252 4.625 4.480 -0.178 0.000 0.307 237 M C 0.062 176.339 176.300 -0.038 0.000 1.223 237 M CA -0.977 54.310 55.300 -0.022 0.000 0.871 237 M CB 1.713 34.254 32.600 -0.098 0.000 1.739 237 M HN 0.110 nan 8.290 nan 0.000 0.475 238 E N 1.121 121.310 120.200 -0.018 0.000 2.313 238 E HA 0.184 4.427 4.350 -0.178 0.000 0.276 238 E C 0.418 176.974 176.600 -0.073 0.000 1.031 238 E CA 0.010 56.383 56.400 -0.045 0.000 0.857 238 E CB 1.001 30.698 29.700 -0.005 0.000 1.040 238 E HN 0.556 nan 8.360 nan 0.000 0.408 239 R N 0.591 120.992 120.500 -0.164 0.000 2.105 239 R HA -0.125 4.108 4.340 -0.178 0.000 0.239 239 R C 1.980 178.274 176.300 -0.011 0.000 1.135 239 R CA 1.924 57.901 56.100 -0.206 0.000 0.967 239 R CB -0.383 29.661 30.300 -0.426 0.000 0.861 239 R HN 0.597 nan 8.270 nan 0.000 0.442 240 T N -1.141 113.403 114.554 -0.017 0.000 3.051 240 T HA -0.073 4.170 4.350 -0.178 0.000 0.269 240 T C 1.020 175.759 174.700 0.064 0.000 1.127 240 T CA 1.006 63.120 62.100 0.024 0.000 1.107 240 T CB -0.115 68.758 68.868 0.008 0.000 0.898 240 T HN 0.066 nan 8.240 nan 0.000 0.517 241 D N 0.955 121.400 120.400 0.076 0.000 2.310 241 D HA 0.056 4.590 4.640 -0.178 0.000 0.212 241 D C 0.413 176.815 176.300 0.170 0.000 0.965 241 D CA 0.602 54.687 54.000 0.143 0.000 0.879 241 D CB 0.034 40.909 40.800 0.124 0.000 0.921 241 D HN 0.417 nan 8.370 nan 0.000 0.510 242 I N 0.916 121.561 120.570 0.125 0.000 2.406 242 I HA 0.127 4.190 4.170 -0.178 0.000 0.290 242 I C 0.143 176.321 176.117 0.102 0.000 0.999 242 I CA -0.373 61.002 61.300 0.125 0.000 1.124 242 I CB 1.585 39.660 38.000 0.124 0.000 1.289 242 I HN -0.372 nan 8.210 nan 0.000 0.441 243 T N 7.016 121.621 114.554 0.084 0.000 2.761 243 T HA 0.333 4.576 4.350 -0.178 0.000 0.296 243 T C 0.504 175.216 174.700 0.021 0.000 0.934 243 T CA -0.373 61.757 62.100 0.050 0.000 1.091 243 T CB 0.342 69.237 68.868 0.046 0.000 0.896 243 T HN 0.248 nan 8.240 nan 0.000 0.515 244 M N 4.040 123.639 119.600 -0.002 0.000 2.188 244 M HA 0.388 4.762 4.480 -0.178 0.000 0.357 244 M C 0.510 176.805 176.300 -0.008 0.000 1.204 244 M CA -0.116 55.154 55.300 -0.050 0.000 1.095 244 M CB 1.150 33.671 32.600 -0.132 0.000 1.604 244 M HN 0.590 nan 8.290 nan 0.000 0.464 245 K N 1.231 121.642 120.400 0.017 0.000 2.201 245 K HA 0.409 4.622 4.320 -0.178 0.000 0.267 245 K C -0.220 176.477 176.600 0.160 0.000 0.975 245 K CA -0.721 55.617 56.287 0.086 0.000 1.293 245 K CB 0.379 32.932 32.500 0.087 0.000 3.096 245 K HN 0.737 nan 8.250 nan 0.000 1.038 246 H N 0.340 119.494 119.070 0.139 0.000 2.508 246 H HA 0.291 4.739 4.556 -0.179 0.000 0.358 246 H C -0.500 174.919 175.328 0.151 0.000 1.212 246 H CA -0.889 55.256 56.048 0.161 0.000 1.356 246 H CB 0.744 30.550 29.762 0.074 0.000 1.525 246 H HN 0.167 nan 8.280 nan 0.000 0.578 247 K N 1.781 122.210 120.400 0.048 0.000 2.350 247 K HA 0.180 4.393 4.320 -0.178 0.000 0.279 247 K C -0.888 175.609 176.600 -0.173 0.000 1.027 247 K CA -0.331 55.718 56.287 -0.397 0.000 0.969 247 K CB 0.404 32.675 32.500 -0.383 0.000 0.954 247 K HN 0.561 nan 8.250 nan 0.000 0.474 248 L N 2.739 123.811 121.223 -0.252 0.000 2.334 248 L HA 0.351 4.585 4.340 -0.178 0.000 0.275 248 L C 1.223 178.001 176.870 -0.152 0.000 1.036 248 L CA 0.001 54.759 54.840 -0.137 0.000 0.807 248 L CB 1.601 43.577 42.059 -0.139 0.000 1.231 248 L HN 1.092 nan 8.230 nan 0.000 0.438 249 G N 1.123 109.833 108.800 -0.150 0.000 2.179 249 G HA2 -0.207 3.646 3.960 -0.178 0.000 0.260 249 G HA3 -0.207 3.646 3.960 -0.178 0.000 0.260 249 G C 0.899 175.810 174.900 0.018 0.000 0.977 249 G CA 0.231 45.248 45.100 -0.139 0.000 0.641 249 G HN 1.447 nan 8.290 nan 0.000 0.533 250 G N -0.828 107.970 108.800 -0.003 0.000 2.179 250 G HA2 0.280 4.133 3.960 -0.178 0.000 0.257 250 G HA3 0.280 4.133 3.960 -0.178 0.000 0.257 250 G C 1.739 176.654 174.900 0.025 0.000 1.010 250 G CA 0.956 46.067 45.100 0.019 0.000 0.736 250 G HN 2.609 nan 8.290 nan 0.000 0.513 251 G N -1.751 107.057 108.800 0.014 0.000 2.299 251 G HA2 -0.317 3.537 3.960 -0.178 0.000 0.237 251 G HA3 -0.317 3.537 3.960 -0.178 0.000 0.237 251 G C 1.140 176.056 174.900 0.026 0.000 1.027 251 G CA 1.136 46.245 45.100 0.015 0.000 0.619 251 G HN 0.872 nan 8.290 nan 0.000 0.513 252 Q N -0.680 119.156 119.800 0.058 0.000 2.364 252 Q HA 0.058 4.291 4.340 -0.178 0.000 0.207 252 Q C 1.316 177.260 176.000 -0.093 0.000 0.970 252 Q CA 1.179 56.994 55.803 0.020 0.000 0.888 252 Q CB -0.062 28.727 28.738 0.085 0.000 0.951 252 Q HN 0.756 nan 8.270 nan 0.000 0.469 253 Y N -0.639 119.596 120.300 -0.109 0.000 2.584 253 Y HA 0.332 4.775 4.550 -0.178 0.000 0.254 253 Y C 1.344 177.223 175.900 -0.035 0.000 1.177 253 Y CA 0.253 58.268 58.100 -0.141 0.000 1.216 253 Y CB 0.479 38.729 38.460 -0.349 0.000 1.172 253 Y HN 0.160 nan 8.280 nan 0.000 0.529 254 G N 0.542 109.374 108.800 0.053 0.000 2.553 254 G HA2 -0.249 3.605 3.960 -0.178 0.000 0.242 254 G HA3 -0.249 3.605 3.960 -0.178 0.000 0.242 254 G C -0.207 174.717 174.900 0.040 0.000 1.277 254 G CA -0.556 44.578 45.100 0.056 0.000 0.910 254 G HN 0.111 nan 8.290 nan 0.000 0.576 255 E N 0.659 120.915 120.200 0.093 0.000 2.110 255 E HA 0.427 4.670 4.350 -0.178 0.000 0.300 255 E C -0.027 176.652 176.600 0.133 0.000 1.278 255 E CA 0.078 56.555 56.400 0.129 0.000 1.365 255 E CB 0.489 30.340 29.700 0.251 0.000 1.283 255 E HN 0.496 nan 8.360 nan 0.000 0.490 256 V N 2.372 122.229 119.914 -0.096 0.000 2.495 256 V HA 0.396 4.410 4.120 -0.178 0.000 0.298 256 V C -0.756 175.139 176.094 -0.331 0.000 1.031 256 V CA -0.786 61.503 62.300 -0.017 0.000 0.871 256 V CB 1.035 32.938 31.823 0.132 0.000 0.988 256 V HN 0.291 nan 8.190 nan 0.000 0.432 257 Y N 1.250 121.541 120.300 -0.016 0.000 2.512 257 Y HA 0.467 4.910 4.550 -0.178 0.000 0.348 257 Y C 0.235 176.073 175.900 -0.103 0.000 0.990 257 Y CA -0.904 57.142 58.100 -0.090 0.000 1.033 257 Y CB 1.733 40.126 38.460 -0.113 0.000 1.259 257 Y HN 0.665 nan 8.280 nan 0.000 0.461 258 E N 0.890 121.034 120.200 -0.095 0.000 2.373 258 E HA 0.538 4.781 4.350 -0.178 0.000 0.267 258 E C -0.262 176.291 176.600 -0.079 0.000 1.032 258 E CA -0.052 56.275 56.400 -0.123 0.000 0.889 258 E CB 0.669 30.155 29.700 -0.356 0.000 0.984 258 E HN 0.865 nan 8.360 nan 0.000 0.425 259 G N 1.287 110.042 108.800 -0.074 0.000 2.727 259 G HA2 0.532 4.385 3.960 -0.178 0.000 0.289 259 G HA3 0.532 4.385 3.960 -0.178 0.000 0.289 259 G C -1.537 173.345 174.900 -0.030 0.000 1.418 259 G CA -0.565 44.511 45.100 -0.040 0.000 0.818 259 G HN 0.459 nan 8.290 nan 0.000 0.486 260 V N 0.204 120.138 119.914 0.033 0.000 2.577 260 V HA 0.400 4.414 4.120 -0.178 0.000 0.303 260 V C -1.180 175.042 176.094 0.213 0.000 1.042 260 V CA -0.781 61.573 62.300 0.091 0.000 0.872 260 V CB 2.054 33.910 31.823 0.055 0.000 0.998 260 V HN 0.728 nan 8.190 nan 0.000 0.423 261 W N 5.390 126.726 121.300 0.060 0.000 2.507 261 W HA 0.358 4.910 4.660 -0.180 0.000 0.334 261 W C 1.022 177.602 176.519 0.101 0.000 1.165 261 W CA -1.070 56.342 57.345 0.111 0.000 1.460 261 W CB 0.441 29.996 29.460 0.159 0.000 1.404 261 W HN 0.694 nan 8.180 nan 0.000 0.435 262 K N 3.339 123.966 120.400 0.378 0.000 2.026 262 K HA -0.236 3.977 4.320 -0.178 0.000 0.208 262 K C 1.949 178.550 176.600 0.001 0.000 1.048 262 K CA 1.608 57.983 56.287 0.147 0.000 0.929 262 K CB 0.037 32.607 32.500 0.117 0.000 0.713 262 K HN 0.326 nan 8.250 nan 0.000 0.439 263 K N 0.135 120.497 120.400 -0.063 0.000 2.211 263 K HA -0.167 4.046 4.320 -0.178 0.000 0.204 263 K C 0.807 176.974 176.600 -0.722 0.000 1.047 263 K CA 1.460 57.500 56.287 -0.412 0.000 0.935 263 K CB 0.086 32.265 32.500 -0.534 0.000 0.728 263 K HN 0.205 nan 8.250 nan 0.000 0.452 264 Y N -0.255 119.827 120.300 -0.364 0.000 2.557 264 Y HA 0.228 4.672 4.550 -0.177 0.000 0.247 264 Y C 0.208 175.987 175.900 -0.202 0.000 1.164 264 Y CA -0.298 57.570 58.100 -0.387 0.000 1.218 264 Y CB 0.931 38.942 38.460 -0.748 0.000 1.210 264 Y HN -0.098 nan 8.280 nan 0.000 0.529 265 S N 1.236 116.919 115.700 -0.027 0.000 3.549 265 S HA -0.224 4.139 4.470 -0.178 0.000 0.366 265 S C -0.474 174.152 174.600 0.043 0.000 1.012 265 S CA 0.455 58.661 58.200 0.010 0.000 1.141 265 S CB -1.520 61.673 63.200 -0.013 0.000 0.910 265 S HN 0.366 nan 8.310 nan 0.000 0.471 266 L N 1.618 122.900 121.223 0.099 0.000 2.325 266 L HA 0.527 4.760 4.340 -0.178 0.000 0.281 266 L C 0.284 177.228 176.870 0.124 0.000 1.004 266 L CA 0.088 55.000 54.840 0.120 0.000 0.823 266 L CB 1.595 43.754 42.059 0.167 0.000 1.236 266 L HN 0.146 nan 8.230 nan 0.000 0.415 267 T N 4.656 119.225 114.554 0.026 0.000 2.916 267 T HA 0.487 4.730 4.350 -0.178 0.000 0.303 267 T C -0.071 174.635 174.700 0.010 0.000 1.025 267 T CA 0.112 62.149 62.100 -0.105 0.000 1.142 267 T CB 0.623 69.265 68.868 -0.377 0.000 0.947 267 T HN 0.578 nan 8.240 nan 0.000 0.544 268 V N -0.301 119.620 119.914 0.012 0.000 3.141 268 V HA 1.021 5.034 4.120 -0.178 0.000 0.312 268 V C -0.531 175.674 176.094 0.186 0.000 1.157 268 V CA -1.581 60.811 62.300 0.153 0.000 1.041 268 V CB 1.692 33.600 31.823 0.142 0.000 1.071 268 V HN 1.000 nan 8.190 nan 0.000 0.441 269 A N 0.873 123.835 122.820 0.237 0.000 2.340 269 A HA 0.931 5.144 4.320 -0.178 0.000 0.331 269 A C -0.801 176.841 177.584 0.096 0.000 1.140 269 A CA -0.729 51.434 52.037 0.209 0.000 0.801 269 A CB 1.733 20.874 19.000 0.235 0.000 1.234 269 A HN 1.534 nan 8.150 nan 0.000 0.469 270 V N 1.985 121.943 119.914 0.073 0.000 2.525 270 V HA 0.400 4.413 4.120 -0.178 0.000 0.299 270 V C -0.159 175.983 176.094 0.080 0.000 1.034 270 V CA -0.719 61.580 62.300 -0.002 0.000 0.863 270 V CB 1.623 33.333 31.823 -0.187 0.000 0.999 270 V HN 0.954 nan 8.190 nan 0.000 0.423 271 K N 3.078 123.542 120.400 0.106 0.000 2.183 271 K HA 0.725 4.939 4.320 -0.178 0.000 0.274 271 K C -0.125 176.671 176.600 0.327 0.000 1.009 271 K CA -0.207 56.209 56.287 0.215 0.000 0.888 271 K CB 1.431 34.027 32.500 0.160 0.000 1.078 271 K HN 0.920 nan 8.250 nan 0.000 0.459 272 T N 1.258 116.008 114.554 0.325 0.000 2.907 272 T HA 0.549 4.793 4.350 -0.178 0.000 0.292 272 T C -1.151 173.646 174.700 0.161 0.000 1.043 272 T CA -1.029 61.226 62.100 0.257 0.000 1.003 272 T CB 1.413 70.340 68.868 0.097 0.000 1.084 272 T HN 0.382 nan 8.240 nan 0.000 0.483 273 L N 2.174 123.361 121.223 -0.060 0.000 2.406 273 L HA 0.575 4.808 4.340 -0.178 0.000 0.270 273 L C 0.624 177.497 176.870 0.006 0.000 0.982 273 L CA -0.439 54.318 54.840 -0.138 0.000 0.843 273 L CB 1.593 43.299 42.059 -0.588 0.000 1.225 273 L HN 0.598 nan 8.230 nan 0.000 0.412 274 K N 2.067 122.481 120.400 0.023 0.000 2.167 274 K HA 0.149 4.362 4.320 -0.178 0.000 0.203 274 K C -0.044 176.560 176.600 0.006 0.000 1.052 274 K CA 0.805 57.095 56.287 0.005 0.000 0.956 274 K CB 0.157 32.663 32.500 0.010 0.000 0.735 274 K HN 0.639 nan 8.250 nan 0.000 0.451 275 E N 0.490 120.717 120.200 0.045 0.000 2.222 275 E HA 0.107 4.351 4.350 -0.178 0.000 0.267 275 E C -0.924 175.754 176.600 0.130 0.000 0.963 275 E CA -0.472 55.960 56.400 0.054 0.000 0.837 275 E CB 1.166 30.883 29.700 0.029 0.000 1.183 275 E HN -0.158 nan 8.360 nan 0.000 0.403 276 D N 1.838 122.309 120.400 0.118 0.000 2.563 276 D HA 0.106 4.639 4.640 -0.178 0.000 0.222 276 D C -0.855 175.482 176.300 0.061 0.000 1.145 276 D CA -0.049 54.046 54.000 0.160 0.000 1.001 276 D CB -0.303 40.573 40.800 0.127 0.000 1.049 276 D HN 0.464 nan 8.370 nan 0.000 0.515 277 T N -1.851 112.716 114.554 0.022 0.000 2.807 277 T HA 0.323 4.566 4.350 -0.178 0.000 0.277 277 T C 1.574 176.253 174.700 -0.036 0.000 1.006 277 T CA -0.731 61.365 62.100 -0.006 0.000 1.006 277 T CB 0.801 69.665 68.868 -0.006 0.000 1.274 277 T HN 0.052 nan 8.240 nan 0.000 0.569 278 M N 0.418 119.999 119.600 -0.031 0.000 2.446 278 M HA -0.026 4.347 4.480 -0.178 0.000 0.263 278 M C 1.919 178.188 176.300 -0.052 0.000 1.066 278 M CA 1.315 56.591 55.300 -0.040 0.000 1.087 278 M CB -0.564 32.019 32.600 -0.028 0.000 1.406 278 M HN 0.725 nan 8.290 nan 0.000 0.459 279 E N -0.254 119.916 120.200 -0.050 0.000 2.265 279 E HA -0.146 4.097 4.350 -0.178 0.000 0.196 279 E C 1.913 178.466 176.600 -0.079 0.000 0.996 279 E CA 0.951 57.323 56.400 -0.047 0.000 0.832 279 E CB -0.175 29.506 29.700 -0.032 0.000 0.756 279 E HN 0.334 nan 8.360 nan 0.000 0.491 280 V N 1.611 121.425 119.914 -0.166 0.000 2.469 280 V HA -0.301 3.713 4.120 -0.178 0.000 0.251 280 V C 2.355 178.351 176.094 -0.164 0.000 1.064 280 V CA 2.041 64.158 62.300 -0.305 0.000 1.066 280 V CB -0.471 31.079 31.823 -0.455 0.000 0.667 280 V HN 0.324 nan 8.190 nan 0.000 0.461 281 E N 0.208 120.345 120.200 -0.104 0.000 2.058 281 E HA -0.317 3.927 4.350 -0.178 0.000 0.194 281 E C 2.210 178.777 176.600 -0.055 0.000 0.997 281 E CA 1.824 58.179 56.400 -0.074 0.000 0.801 281 E CB -0.039 29.627 29.700 -0.057 0.000 0.746 281 E HN 0.666 nan 8.360 nan 0.000 0.450 282 E N -0.338 119.839 120.200 -0.038 0.000 2.152 282 E HA -0.155 4.088 4.350 -0.178 0.000 0.192 282 E C 1.700 178.283 176.600 -0.028 0.000 0.983 282 E CA 0.827 57.204 56.400 -0.039 0.000 0.818 282 E CB -0.364 29.314 29.700 -0.037 0.000 0.758 282 E HN 0.332 nan 8.360 nan 0.000 0.467 283 F N 0.463 120.321 119.950 -0.154 0.000 2.102 283 F HA -0.100 4.321 4.527 -0.177 0.000 0.298 283 F C 1.710 177.409 175.800 -0.168 0.000 1.105 283 F CA 1.399 59.305 58.000 -0.158 0.000 1.239 283 F CB -0.006 38.875 39.000 -0.198 0.000 0.991 283 F HN 0.036 nan 8.300 nan 0.000 0.474 284 L N -0.080 121.148 121.223 0.009 0.000 2.141 284 L HA -0.192 4.041 4.340 -0.178 0.000 0.209 284 L C 2.423 179.220 176.870 -0.122 0.000 1.094 284 L CA 1.371 56.173 54.840 -0.063 0.000 0.763 284 L CB -0.697 41.324 42.059 -0.064 0.000 0.908 284 L HN 0.105 nan 8.230 nan 0.000 0.437 285 K N 0.691 121.024 120.400 -0.112 0.000 2.057 285 K HA -0.251 3.962 4.320 -0.178 0.000 0.207 285 K C 2.071 178.568 176.600 -0.172 0.000 1.049 285 K CA 1.609 57.826 56.287 -0.117 0.000 0.931 285 K CB 0.029 32.478 32.500 -0.086 0.000 0.714 285 K HN 0.265 nan 8.250 nan 0.000 0.440 286 E N -0.016 120.052 120.200 -0.220 0.000 2.058 286 E HA -0.225 4.018 4.350 -0.178 0.000 0.194 286 E C 1.791 178.180 176.600 -0.352 0.000 0.997 286 E CA 1.240 57.462 56.400 -0.297 0.000 0.801 286 E CB -0.201 29.278 29.700 -0.369 0.000 0.746 286 E HN 0.413 nan 8.360 nan 0.000 0.450 287 A N 1.193 123.790 122.820 -0.372 0.000 1.908 287 A HA -0.129 4.084 4.320 -0.178 0.000 0.218 287 A C 2.417 179.786 177.584 -0.360 0.000 1.181 287 A CA 1.975 53.788 52.037 -0.373 0.000 0.627 287 A CB -0.856 17.967 19.000 -0.295 0.000 0.818 287 A HN 0.451 nan 8.150 nan 0.000 0.445 288 A N -0.676 121.981 122.820 -0.271 0.000 1.902 288 A HA 0.016 4.229 4.320 -0.178 0.000 0.217 288 A C 2.232 179.666 177.584 -0.251 0.000 1.181 288 A CA 1.747 53.643 52.037 -0.234 0.000 0.623 288 A CB -0.884 18.026 19.000 -0.150 0.000 0.818 288 A HN 0.383 nan 8.150 nan 0.000 0.443 289 V N -0.009 119.747 119.914 -0.263 0.000 2.343 289 V HA -0.305 3.708 4.120 -0.178 0.000 0.247 289 V C 2.619 178.498 176.094 -0.358 0.000 1.051 289 V CA 2.225 64.340 62.300 -0.309 0.000 1.036 289 V CB -0.684 30.900 31.823 -0.398 0.000 0.654 289 V HN 0.579 nan 8.190 nan 0.000 0.451 290 M N -0.750 118.613 119.600 -0.394 0.000 2.279 290 M HA -0.174 4.199 4.480 -0.178 0.000 0.264 290 M C 2.104 178.138 176.300 -0.443 0.000 1.062 290 M CA 1.576 56.637 55.300 -0.398 0.000 1.099 290 M CB -0.446 31.909 32.600 -0.408 0.000 1.394 290 M HN 0.251 nan 8.290 nan 0.000 0.426 291 K N -0.147 119.924 120.400 -0.549 0.000 2.283 291 K HA -0.170 4.044 4.320 -0.178 0.000 0.202 291 K C 1.778 178.274 176.600 -0.174 0.000 1.048 291 K CA 0.981 56.894 56.287 -0.625 0.000 0.948 291 K CB 0.013 32.086 32.500 -0.712 0.000 0.742 291 K HN 0.160 nan 8.250 nan 0.000 0.458 292 E N 1.161 121.272 120.200 -0.149 0.000 2.307 292 E HA 0.027 4.270 4.350 -0.178 0.000 0.195 292 E C 0.303 176.912 176.600 0.015 0.000 0.975 292 E CA 0.033 56.409 56.400 -0.040 0.000 0.878 292 E CB 0.277 29.938 29.700 -0.066 0.000 0.845 292 E HN 0.315 nan 8.360 nan 0.000 0.488 293 I N -0.945 119.607 120.570 -0.031 0.000 2.385 293 I HA 0.507 4.570 4.170 -0.178 0.000 0.294 293 I C -0.482 175.671 176.117 0.060 0.000 0.988 293 I CA -0.925 60.438 61.300 0.105 0.000 1.265 293 I CB 1.497 39.512 38.000 0.026 0.000 1.388 293 I HN -0.195 nan 8.210 nan 0.000 0.480 294 K N 5.602 126.027 120.400 0.042 0.000 2.588 294 K HA 0.426 4.639 4.320 -0.178 0.000 0.250 294 K C -1.811 174.562 176.600 -0.377 0.000 0.972 294 K CA -0.576 55.650 56.287 -0.102 0.000 0.821 294 K CB 1.358 33.854 32.500 -0.007 0.000 1.249 294 K HN 0.932 nan 8.250 nan 0.000 0.442 295 H N 4.432 123.239 119.070 -0.437 0.000 3.094 295 H HA 0.197 4.644 4.556 -0.181 0.000 0.346 295 H C -2.396 172.773 175.328 -0.264 0.000 1.238 295 H CA -1.293 54.448 56.048 -0.510 0.000 1.209 295 H CB 2.393 31.680 29.762 -0.791 0.000 1.911 295 H HN 0.388 nan 8.280 nan 0.000 0.540 296 P HA -0.072 nan 4.420 nan 0.000 0.221 296 P C -0.022 177.240 177.300 -0.064 0.000 1.145 296 P CA 1.212 64.154 63.100 -0.264 0.000 0.795 296 P CB 0.326 31.837 31.700 -0.315 0.000 0.775 297 N N -1.007 117.802 118.700 0.182 0.000 2.275 297 N HA 0.235 4.868 4.740 -0.178 0.000 0.236 297 N C -0.259 175.281 175.510 0.050 0.000 1.154 297 N CA -0.107 53.011 53.050 0.112 0.000 0.866 297 N CB 0.216 38.759 38.487 0.093 0.000 1.093 297 N HN 0.095 nan 8.380 nan 0.000 0.515 298 L N 0.573 121.819 121.223 0.040 0.000 2.346 298 L HA 0.453 4.687 4.340 -0.178 0.000 0.276 298 L C -0.070 176.777 176.870 -0.038 0.000 1.006 298 L CA -1.150 53.675 54.840 -0.024 0.000 0.817 298 L CB 2.113 44.146 42.059 -0.044 0.000 1.272 298 L HN -0.089 nan 8.230 nan 0.000 0.421 299 V N 3.128 123.011 119.914 -0.051 0.000 2.617 299 V HA -0.046 3.968 4.120 -0.178 0.000 0.304 299 V C 0.090 176.147 176.094 -0.061 0.000 1.040 299 V CA 0.165 62.433 62.300 -0.054 0.000 1.149 299 V CB 1.338 33.117 31.823 -0.073 0.000 0.914 299 V HN 0.841 nan 8.190 nan 0.000 0.487 300 Q N 5.209 124.993 119.800 -0.027 0.000 2.303 300 Q HA 0.394 4.627 4.340 -0.178 0.000 0.257 300 Q C -0.770 175.234 176.000 0.006 0.000 0.941 300 Q CA -0.350 55.449 55.803 -0.006 0.000 0.931 300 Q CB 1.399 30.154 28.738 0.029 0.000 1.215 300 Q HN 0.792 nan 8.270 nan 0.000 0.437 301 L N 5.024 126.230 121.223 -0.029 0.000 2.499 301 L HA 0.072 4.305 4.340 -0.178 0.000 0.273 301 L C -0.279 176.700 176.870 0.182 0.000 1.195 301 L CA 0.927 55.744 54.840 -0.038 0.000 0.882 301 L CB 0.333 42.225 42.059 -0.279 0.000 1.133 301 L HN 0.982 nan 8.230 nan 0.000 0.483 302 L N 4.225 125.546 121.223 0.164 0.000 2.500 302 L HA 0.509 4.742 4.340 -0.178 0.000 0.219 302 L C 0.914 177.908 176.870 0.207 0.000 1.057 302 L CA 0.349 55.312 54.840 0.205 0.000 0.854 302 L CB 0.014 42.122 42.059 0.081 0.000 1.078 302 L HN 0.815 nan 8.230 nan 0.000 0.480 303 G N -0.179 108.711 108.800 0.149 0.000 2.451 303 G HA2 0.474 4.327 3.960 -0.178 0.000 0.292 303 G HA3 0.474 4.327 3.960 -0.178 0.000 0.292 303 G C -1.867 173.077 174.900 0.072 0.000 1.427 303 G CA -0.002 45.194 45.100 0.159 0.000 0.792 303 G HN -0.131 nan 8.290 nan 0.000 0.498 304 V N -3.695 116.274 119.914 0.092 0.000 3.078 304 V HA 0.829 4.842 4.120 -0.178 0.000 0.311 304 V C -0.569 175.577 176.094 0.088 0.000 1.138 304 V CA -1.153 61.200 62.300 0.087 0.000 1.007 304 V CB 1.575 33.427 31.823 0.048 0.000 1.045 304 V HN 1.235 nan 8.190 nan 0.000 0.432 305 C N 2.258 121.632 119.300 0.124 0.000 2.437 305 C HA 0.712 5.065 4.460 -0.178 0.000 0.307 305 C C 0.972 176.026 174.990 0.107 0.000 1.093 305 C CA 0.332 59.352 59.018 0.004 0.000 1.463 305 C CB -0.185 27.403 27.740 -0.253 0.000 1.926 305 C HN 1.103 nan 8.230 nan 0.000 0.420 306 T N -1.814 112.825 114.554 0.143 0.000 3.337 306 T HA 0.177 4.420 4.350 -0.178 0.000 0.299 306 T C 0.984 175.828 174.700 0.240 0.000 0.998 306 T CA -0.333 61.961 62.100 0.322 0.000 0.948 306 T CB -0.170 68.866 68.868 0.280 0.000 1.170 306 T HN 0.562 nan 8.240 nan 0.000 0.508 307 R N 1.493 122.041 120.500 0.080 0.000 2.200 307 R HA 0.244 4.478 4.340 -0.178 0.000 0.208 307 R C 0.590 176.898 176.300 0.015 0.000 1.033 307 R CA 0.745 56.871 56.100 0.043 0.000 1.000 307 R CB 0.168 30.462 30.300 -0.011 0.000 0.906 307 R HN 0.790 nan 8.270 nan 0.000 0.462 308 E N -0.798 119.324 120.200 -0.130 0.000 2.403 308 E HA 0.288 4.532 4.350 -0.178 0.000 0.280 308 E C -3.112 172.927 176.600 -0.934 0.000 1.101 308 E CA -2.179 54.031 56.400 -0.317 0.000 0.856 308 E CB 1.420 30.991 29.700 -0.216 0.000 1.303 308 E HN -0.277 nan 8.360 nan 0.000 0.441 309 P HA 0.223 nan 4.420 nan 0.000 0.272 309 P C -2.394 174.553 177.300 -0.590 0.000 1.223 309 P CA -1.060 61.373 63.100 -1.112 0.000 0.784 309 P CB -0.203 31.177 31.700 -0.533 0.000 0.923 310 P HA 0.204 nan 4.420 nan 0.000 0.280 310 P C -0.939 176.078 177.300 -0.471 0.000 1.244 310 P CA -0.037 62.828 63.100 -0.391 0.000 0.784 310 P CB 0.333 31.971 31.700 -0.103 0.000 0.913 311 F N 1.931 121.788 119.950 -0.155 0.000 2.384 311 F HA 0.351 4.771 4.527 -0.178 0.000 0.338 311 F C 0.738 176.672 175.800 0.223 0.000 1.103 311 F CA 0.002 57.926 58.000 -0.126 0.000 1.157 311 F CB 0.544 39.278 39.000 -0.443 0.000 1.167 311 F HN 0.244 nan 8.300 nan 0.000 0.529 312 Y N 2.737 123.216 120.300 0.299 0.000 2.446 312 Y HA 0.644 5.087 4.550 -0.177 0.000 0.345 312 Y C -0.291 175.808 175.900 0.332 0.000 0.984 312 Y CA -1.332 56.951 58.100 0.306 0.000 1.058 312 Y CB 2.232 40.759 38.460 0.112 0.000 1.220 312 Y HN 0.275 nan 8.280 nan 0.000 0.455 313 I N 4.505 125.289 120.570 0.357 0.000 2.418 313 I HA 0.355 4.419 4.170 -0.178 0.000 0.287 313 I C -0.887 175.248 176.117 0.030 0.000 1.008 313 I CA -0.495 60.834 61.300 0.049 0.000 1.104 313 I CB 1.731 39.593 38.000 -0.231 0.000 1.264 313 I HN 0.391 nan 8.210 nan 0.000 0.438 314 I N 5.843 126.418 120.570 0.008 0.000 2.362 314 I HA 0.412 4.476 4.170 -0.178 0.000 0.289 314 I C 0.277 176.386 176.117 -0.013 0.000 0.994 314 I CA -0.241 61.055 61.300 -0.008 0.000 1.158 314 I CB 1.885 39.856 38.000 -0.048 0.000 1.315 314 I HN 0.575 nan 8.210 nan 0.000 0.451 315 T N 1.245 115.809 114.554 0.016 0.000 2.907 315 T HA 0.467 4.710 4.350 -0.178 0.000 0.290 315 T C -0.284 174.475 174.700 0.098 0.000 1.066 315 T CA -0.986 61.133 62.100 0.031 0.000 1.012 315 T CB 1.582 70.444 68.868 -0.010 0.000 1.184 315 T HN 0.659 nan 8.240 nan 0.000 0.522 316 E N 0.484 120.748 120.200 0.106 0.000 2.438 316 E HA 0.164 4.407 4.350 -0.178 0.000 0.261 316 E C -1.187 175.526 176.600 0.188 0.000 1.103 316 E CA -0.685 55.806 56.400 0.152 0.000 0.959 316 E CB 0.238 30.004 29.700 0.110 0.000 0.958 316 E HN 0.516 nan 8.360 nan 0.000 0.447 317 F N 2.362 122.345 119.950 0.054 0.000 2.415 317 F HA 0.301 4.722 4.527 -0.176 0.000 0.348 317 F C -0.588 175.236 175.800 0.038 0.000 1.119 317 F CA -1.137 56.889 58.000 0.043 0.000 1.069 317 F CB 1.254 40.280 39.000 0.042 0.000 1.124 317 F HN 0.353 nan 8.300 nan 0.000 0.472 318 M N 6.002 125.299 119.600 -0.505 0.000 2.061 318 M HA 0.158 4.531 4.480 -0.178 0.000 0.346 318 M C 1.210 177.160 176.300 -0.584 0.000 1.112 318 M CA -0.306 54.779 55.300 -0.357 0.000 1.021 318 M CB 0.810 33.283 32.600 -0.213 0.000 1.530 318 M HN 0.757 nan 8.290 nan 0.000 0.437 319 T N -0.530 113.863 114.554 -0.269 0.000 2.915 319 T HA -0.121 4.122 4.350 -0.178 0.000 0.269 319 T C 1.104 175.605 174.700 -0.333 0.000 1.071 319 T CA 1.355 63.316 62.100 -0.230 0.000 1.132 319 T CB -0.287 68.554 68.868 -0.045 0.000 0.878 319 T HN 0.586 nan 8.240 nan 0.000 0.479 320 Y N 1.836 122.065 120.300 -0.118 0.000 2.485 320 Y HA 0.469 4.922 4.550 -0.162 0.000 0.260 320 Y C 1.816 177.682 175.900 -0.057 0.000 1.173 320 Y CA -0.185 57.901 58.100 -0.024 0.000 1.252 320 Y CB 0.065 38.541 38.460 0.026 0.000 1.123 320 Y HN 0.590 nan 8.280 nan 0.000 0.524 321 G N 1.446 110.192 108.800 -0.089 0.000 2.645 321 G HA2 -0.350 3.503 3.960 -0.178 0.000 0.239 321 G HA3 -0.350 3.503 3.960 -0.178 0.000 0.239 321 G C -0.339 174.508 174.900 -0.087 0.000 1.331 321 G CA -0.357 44.662 45.100 -0.135 0.000 0.890 321 G HN 0.610 nan 8.290 nan 0.000 0.572 322 N N -0.397 118.230 118.700 -0.121 0.000 2.508 322 N HA 0.403 5.036 4.740 -0.178 0.000 0.264 322 N C 1.302 176.846 175.510 0.057 0.000 1.216 322 N CA 0.121 53.143 53.050 -0.047 0.000 0.943 322 N CB 1.105 39.538 38.487 -0.090 0.000 1.113 322 N HN 1.029 nan 8.380 nan 0.000 0.447 323 L N 1.709 122.974 121.223 0.070 0.000 2.141 323 L HA 0.053 4.286 4.340 -0.178 0.000 0.209 323 L C 1.647 178.620 176.870 0.172 0.000 1.094 323 L CA 1.200 56.101 54.840 0.100 0.000 0.763 323 L CB -0.864 41.225 42.059 0.050 0.000 0.908 323 L HN 0.821 nan 8.230 nan 0.000 0.437 324 L N -0.451 120.864 121.223 0.153 0.000 1.994 324 L HA -0.188 4.046 4.340 -0.178 0.000 0.208 324 L C 2.043 179.013 176.870 0.168 0.000 1.071 324 L CA 1.978 56.918 54.840 0.167 0.000 0.745 324 L CB -0.946 41.214 42.059 0.167 0.000 0.892 324 L HN 0.295 nan 8.230 nan 0.000 0.431 325 D N -1.793 118.698 120.400 0.152 0.000 2.178 325 D HA -0.223 4.310 4.640 -0.178 0.000 0.202 325 D C 1.992 178.397 176.300 0.175 0.000 0.974 325 D CA 1.242 55.324 54.000 0.136 0.000 0.841 325 D CB -0.210 40.648 40.800 0.097 0.000 0.953 325 D HN 0.457 nan 8.370 nan 0.000 0.478 326 Y N 1.599 121.947 120.300 0.080 0.000 2.128 326 Y HA -0.205 4.233 4.550 -0.188 0.000 0.284 326 Y C 2.258 178.224 175.900 0.109 0.000 1.154 326 Y CA 1.407 59.566 58.100 0.098 0.000 1.149 326 Y CB -0.396 38.120 38.460 0.092 0.000 0.976 326 Y HN -0.105 nan 8.280 nan 0.000 0.505 327 L N -0.261 121.116 121.223 0.257 0.000 2.046 327 L HA -0.242 3.991 4.340 -0.178 0.000 0.208 327 L C 2.491 179.453 176.870 0.154 0.000 1.077 327 L CA 1.602 56.564 54.840 0.202 0.000 0.747 327 L CB -0.467 41.703 42.059 0.185 0.000 0.896 327 L HN 0.131 nan 8.230 nan 0.000 0.432 328 R N -0.191 120.381 120.500 0.121 0.000 2.237 328 R HA -0.101 4.132 4.340 -0.178 0.000 0.219 328 R C 1.271 177.588 176.300 0.028 0.000 1.080 328 R CA 0.859 57.010 56.100 0.084 0.000 0.995 328 R CB 0.000 30.356 30.300 0.092 0.000 0.875 328 R HN 0.468 nan 8.270 nan 0.000 0.462 329 E N -0.430 119.768 120.200 -0.003 0.000 2.562 329 E HA 0.035 4.278 4.350 -0.178 0.000 0.214 329 E C 0.251 176.790 176.600 -0.102 0.000 0.979 329 E CA -0.318 56.061 56.400 -0.035 0.000 1.002 329 E CB 0.596 30.294 29.700 -0.003 0.000 1.048 329 E HN 0.310 nan 8.360 nan 0.000 0.488 330 C N 0.575 119.781 119.300 -0.157 0.000 2.500 330 C HA 0.386 4.740 4.460 -0.178 0.000 0.367 330 C C 0.551 175.452 174.990 -0.149 0.000 1.283 330 C CA -1.272 57.605 59.018 -0.234 0.000 2.456 330 C CB 0.342 27.901 27.740 -0.301 0.000 2.457 330 C HN 0.140 nan 8.230 nan 0.000 0.632 331 N N 0.805 119.433 118.700 -0.119 0.000 2.408 331 N HA 0.231 4.864 4.740 -0.178 0.000 0.257 331 N C 0.872 176.334 175.510 -0.080 0.000 1.064 331 N CA -0.136 52.864 53.050 -0.084 0.000 0.952 331 N CB 0.466 38.929 38.487 -0.039 0.000 1.093 331 N HN 0.701 nan 8.380 nan 0.000 0.490 332 R N 2.094 122.514 120.500 -0.133 0.000 2.276 332 R HA -0.024 4.209 4.340 -0.178 0.000 0.203 332 R C 0.848 177.121 176.300 -0.044 0.000 1.017 332 R CA 0.551 56.570 56.100 -0.134 0.000 1.010 332 R CB 0.285 30.386 30.300 -0.332 0.000 0.900 332 R HN 0.520 nan 8.270 nan 0.000 0.469 333 Q N 0.695 120.474 119.800 -0.035 0.000 2.230 333 Q HA -0.079 4.154 4.340 -0.178 0.000 0.202 333 Q C 1.325 177.336 176.000 0.019 0.000 0.963 333 Q CA 1.367 57.166 55.803 -0.007 0.000 0.866 333 Q CB 0.255 28.988 28.738 -0.008 0.000 0.931 333 Q HN 0.390 nan 8.270 nan 0.000 0.452 334 E N -1.067 119.151 120.200 0.030 0.000 2.042 334 E HA 0.024 4.267 4.350 -0.178 0.000 0.189 334 E C -0.127 176.492 176.600 0.030 0.000 0.974 334 E CA 0.533 56.979 56.400 0.076 0.000 0.806 334 E CB 0.462 30.238 29.700 0.128 0.000 0.769 334 E HN -0.056 nan 8.360 nan 0.000 0.451 335 V N 3.536 123.462 119.914 0.020 0.000 2.153 335 V HA 0.038 4.051 4.120 -0.178 0.000 0.250 335 V C 0.309 176.462 176.094 0.100 0.000 1.334 335 V CA -0.261 62.033 62.300 -0.009 0.000 1.249 335 V CB -0.425 31.456 31.823 0.098 0.000 1.371 335 V HN 0.175 nan 8.190 nan 0.000 0.498 336 S N 2.940 118.664 115.700 0.040 0.000 2.666 336 S HA 0.671 5.034 4.470 -0.178 0.000 0.279 336 S C 1.650 176.295 174.600 0.073 0.000 1.149 336 S CA -0.017 58.228 58.200 0.076 0.000 1.020 336 S CB 1.515 64.740 63.200 0.042 0.000 1.127 336 S HN 0.580 nan 8.310 nan 0.000 0.537 337 A N 0.191 123.053 122.820 0.070 0.000 1.917 337 A HA -0.074 4.140 4.320 -0.178 0.000 0.219 337 A C 2.249 179.882 177.584 0.082 0.000 1.182 337 A CA 1.938 54.011 52.037 0.060 0.000 0.633 337 A CB -1.422 17.607 19.000 0.049 0.000 0.819 337 A HN 1.015 nan 8.150 nan 0.000 0.448 338 V N -0.355 119.613 119.914 0.091 0.000 2.515 338 V HA -0.158 3.855 4.120 -0.178 0.000 0.250 338 V C 2.360 178.591 176.094 0.228 0.000 1.058 338 V CA 2.227 64.624 62.300 0.162 0.000 1.064 338 V CB -0.267 31.621 31.823 0.107 0.000 0.675 338 V HN 0.332 nan 8.190 nan 0.000 0.461 339 V N 0.144 120.124 119.914 0.109 0.000 2.453 339 V HA -0.194 3.820 4.120 -0.178 0.000 0.247 339 V C 2.374 178.508 176.094 0.067 0.000 1.048 339 V CA 2.018 64.359 62.300 0.068 0.000 1.049 339 V CB -0.506 31.202 31.823 -0.192 0.000 0.672 339 V HN 0.496 nan 8.190 nan 0.000 0.457 340 L N -0.751 120.485 121.223 0.022 0.000 2.083 340 L HA -0.180 4.054 4.340 -0.178 0.000 0.209 340 L C 2.414 179.303 176.870 0.032 0.000 1.083 340 L CA 1.501 56.319 54.840 -0.036 0.000 0.752 340 L CB -0.575 41.419 42.059 -0.109 0.000 0.899 340 L HN 0.303 nan 8.230 nan 0.000 0.433 341 L N -1.575 119.737 121.223 0.149 0.000 2.056 341 L HA -0.253 3.980 4.340 -0.178 0.000 0.207 341 L C 2.675 179.646 176.870 0.168 0.000 1.078 341 L CA 1.104 56.101 54.840 0.262 0.000 0.749 341 L CB -0.611 41.678 42.059 0.385 0.000 0.901 341 L HN 0.195 nan 8.230 nan 0.000 0.433 342 Y N 0.672 120.925 120.300 -0.079 0.000 2.165 342 Y HA -0.293 4.509 4.550 0.419 0.000 0.286 342 Y C 2.521 178.263 175.900 -0.264 0.000 1.155 342 Y CA 1.509 59.332 58.100 -0.462 0.000 1.164 342 Y CB -0.330 37.922 38.460 -0.346 0.000 0.978 342 Y HN 0.072 nan 8.280 nan 0.000 0.513 343 M N -0.479 119.001 119.600 -0.200 0.000 2.065 343 M HA -0.239 4.134 4.480 -0.178 0.000 0.259 343 M C 2.474 178.629 176.300 -0.243 0.000 1.069 343 M CA 2.044 57.188 55.300 -0.260 0.000 1.110 343 M CB -0.666 31.846 32.600 -0.146 0.000 1.328 343 M HN 0.346 nan 8.290 nan 0.000 0.405 344 A N -0.298 122.381 122.820 -0.234 0.000 1.933 344 A HA -0.138 4.076 4.320 -0.178 0.000 0.218 344 A C 2.183 179.595 177.584 -0.287 0.000 1.175 344 A CA 2.145 53.965 52.037 -0.363 0.000 0.628 344 A CB -1.113 17.435 19.000 -0.753 0.000 0.814 344 A HN 0.491 nan 8.150 nan 0.000 0.444 345 T N 0.061 114.509 114.554 -0.177 0.000 2.708 345 T HA -0.174 4.070 4.350 -0.178 0.000 0.266 345 T C 2.067 176.771 174.700 0.006 0.000 1.037 345 T CA 1.720 63.814 62.100 -0.010 0.000 1.146 345 T CB -0.262 68.596 68.868 -0.017 0.000 0.865 345 T HN 0.631 nan 8.240 nan 0.000 0.435 346 Q N 0.200 119.889 119.800 -0.185 0.000 2.084 346 Q HA -0.011 4.222 4.340 -0.178 0.000 0.202 346 Q C 2.372 178.312 176.000 -0.100 0.000 0.978 346 Q CA 1.242 56.940 55.803 -0.175 0.000 0.844 346 Q CB -0.368 28.144 28.738 -0.376 0.000 0.898 346 Q HN 0.514 nan 8.270 nan 0.000 0.426 347 I N 0.751 121.265 120.570 -0.093 0.000 2.226 347 I HA -0.271 3.793 4.170 -0.178 0.000 0.245 347 I C 2.588 178.649 176.117 -0.095 0.000 1.100 347 I CA 1.336 62.610 61.300 -0.044 0.000 1.374 347 I CB -0.368 37.675 38.000 0.071 0.000 1.057 347 I HN 0.217 nan 8.210 nan 0.000 0.413 348 S N -0.717 114.950 115.700 -0.055 0.000 2.423 348 S HA -0.184 4.179 4.470 -0.178 0.000 0.231 348 S C 2.113 176.625 174.600 -0.145 0.000 1.014 348 S CA 1.405 59.481 58.200 -0.206 0.000 0.965 348 S CB -0.502 62.640 63.200 -0.096 0.000 0.785 348 S HN 0.404 nan 8.310 nan 0.000 0.495 349 S N 1.919 117.571 115.700 -0.079 0.000 2.368 349 S HA 0.043 4.407 4.470 -0.178 0.000 0.224 349 S C 2.178 176.530 174.600 -0.414 0.000 1.029 349 S CA 1.155 59.169 58.200 -0.310 0.000 0.988 349 S CB -0.947 62.168 63.200 -0.142 0.000 0.838 349 S HN 0.788 nan 8.310 nan 0.000 0.462 350 A N 1.875 124.442 122.820 -0.422 0.000 1.908 350 A HA -0.073 4.140 4.320 -0.178 0.000 0.218 350 A C 2.228 179.549 177.584 -0.438 0.000 1.181 350 A CA 1.791 53.476 52.037 -0.588 0.000 0.627 350 A CB -0.576 18.248 19.000 -0.294 0.000 0.818 350 A HN 0.556 nan 8.150 nan 0.000 0.445 351 M N -0.773 118.519 119.600 -0.513 0.000 2.254 351 M HA -0.060 4.314 4.480 -0.178 0.000 0.265 351 M C 1.948 177.897 176.300 -0.585 0.000 1.066 351 M CA 1.459 56.276 55.300 -0.804 0.000 1.123 351 M CB -1.356 30.170 32.600 -1.790 0.000 1.388 351 M HN 0.708 nan 8.290 nan 0.000 0.425 352 E N -0.184 119.813 120.200 -0.338 0.000 2.085 352 E HA -0.259 3.984 4.350 -0.178 0.000 0.194 352 E C 2.058 178.614 176.600 -0.074 0.000 0.994 352 E CA 1.358 57.706 56.400 -0.086 0.000 0.801 352 E CB -0.212 29.451 29.700 -0.062 0.000 0.743 352 E HN 0.494 nan 8.360 nan 0.000 0.453 353 Y N 1.063 121.207 120.300 -0.259 0.000 2.145 353 Y HA -0.160 4.284 4.550 -0.176 0.000 0.286 353 Y C 1.943 177.773 175.900 -0.117 0.000 1.145 353 Y CA 1.633 59.621 58.100 -0.187 0.000 1.148 353 Y CB -0.193 38.068 38.460 -0.331 0.000 0.981 353 Y HN 0.024 nan 8.280 nan 0.000 0.507 354 L N 0.308 121.436 121.223 -0.158 0.000 2.131 354 L HA -0.191 4.042 4.340 -0.178 0.000 0.210 354 L C 2.515 179.336 176.870 -0.081 0.000 1.092 354 L CA 1.798 56.573 54.840 -0.108 0.000 0.759 354 L CB -0.594 41.502 42.059 0.062 0.000 0.903 354 L HN 0.360 nan 8.230 nan 0.000 0.435 355 E N 0.828 120.994 120.200 -0.057 0.000 2.106 355 E HA -0.238 4.006 4.350 -0.178 0.000 0.192 355 E C 2.095 178.676 176.600 -0.033 0.000 0.984 355 E CA 1.146 57.565 56.400 0.032 0.000 0.806 355 E CB 0.159 29.947 29.700 0.146 0.000 0.750 355 E HN 0.396 nan 8.360 nan 0.000 0.458 356 K N 0.116 120.452 120.400 -0.107 0.000 2.057 356 K HA -0.091 4.122 4.320 -0.178 0.000 0.207 356 K C 2.024 178.528 176.600 -0.160 0.000 1.049 356 K CA 1.132 57.345 56.287 -0.124 0.000 0.931 356 K CB 0.100 32.508 32.500 -0.153 0.000 0.714 356 K HN -0.036 nan 8.250 nan 0.000 0.440 357 K N 0.578 120.820 120.400 -0.263 0.000 2.439 357 K HA -0.073 4.140 4.320 -0.178 0.000 0.197 357 K C 0.307 176.875 176.600 -0.054 0.000 1.041 357 K CA 0.241 56.411 56.287 -0.194 0.000 0.970 357 K CB -0.511 31.823 32.500 -0.278 0.000 0.773 357 K HN 0.296 nan 8.250 nan 0.000 0.479 358 N N 0.474 119.157 118.700 -0.028 0.000 2.727 358 N HA -0.237 4.396 4.740 -0.178 0.000 0.249 358 N C -1.277 174.264 175.510 0.052 0.000 1.048 358 N CA 0.027 53.084 53.050 0.012 0.000 0.714 358 N CB -1.026 37.464 38.487 0.004 0.000 0.959 358 N HN 0.083 nan 8.380 nan 0.000 0.544 359 F N 1.587 121.499 119.950 -0.063 0.000 2.391 359 F HA 0.492 4.912 4.527 -0.179 0.000 0.359 359 F C 0.147 175.947 175.800 -0.000 0.000 1.122 359 F CA -0.722 57.249 58.000 -0.049 0.000 1.120 359 F CB 0.535 39.492 39.000 -0.072 0.000 1.142 359 F HN 0.023 nan 8.300 nan 0.000 0.483 360 I N 7.215 127.349 120.570 -0.727 0.000 2.325 360 I HA 0.061 4.124 4.170 -0.178 0.000 0.291 360 I C 1.339 176.982 176.117 -0.790 0.000 1.019 360 I CA -0.242 60.778 61.300 -0.466 0.000 1.302 360 I CB 0.945 38.804 38.000 -0.235 0.000 1.401 360 I HN 0.711 nan 8.210 nan 0.000 0.485 361 H N 7.654 126.484 119.070 -0.400 0.000 2.333 361 H HA -0.011 4.439 4.556 -0.177 0.000 0.302 361 H C 1.160 176.404 175.328 -0.140 0.000 1.075 361 H CA 1.828 57.755 56.048 -0.202 0.000 1.348 361 H CB 0.436 30.227 29.762 0.049 0.000 1.393 361 H HN 0.663 nan 8.280 nan 0.000 0.509 362 R N -1.006 119.599 120.500 0.176 0.000 3.603 362 R HA -0.162 4.072 4.340 -0.178 0.000 0.479 362 R C -0.421 176.017 176.300 0.230 0.000 0.745 362 R CA 1.271 57.444 56.100 0.122 0.000 1.476 362 R CB -1.471 28.675 30.300 -0.256 0.000 2.147 362 R HN 0.319 nan 8.270 nan 0.000 0.447 363 D N 0.244 120.914 120.400 0.449 0.000 3.100 363 D HA 0.160 4.693 4.640 -0.178 0.000 0.350 363 D C -1.196 175.222 176.300 0.197 0.000 1.310 363 D CA -0.427 53.749 54.000 0.292 0.000 0.741 363 D CB 0.368 41.296 40.800 0.212 0.000 1.248 363 D HN 0.046 nan 8.370 nan 0.000 0.527 364 L N 1.549 122.795 121.223 0.038 0.000 2.410 364 L HA 0.688 4.922 4.340 -0.178 0.000 0.273 364 L C -0.450 176.434 176.870 0.024 0.000 1.152 364 L CA 0.385 55.127 54.840 -0.163 0.000 0.855 364 L CB 0.667 42.666 42.059 -0.101 0.000 1.129 364 L HN 0.253 nan 8.230 nan 0.000 0.463 365 A N 3.692 126.501 122.820 -0.019 0.000 2.549 365 A HA 0.637 4.851 4.320 -0.178 0.000 0.291 365 A C 0.328 177.941 177.584 0.049 0.000 1.034 365 A CA -0.156 51.867 52.037 -0.023 0.000 0.655 365 A CB 0.006 18.642 19.000 -0.606 0.000 1.299 365 A HN 1.103 nan 8.150 nan 0.000 0.427 366 A N 0.550 123.454 122.820 0.140 0.000 1.972 366 A HA -0.114 4.100 4.320 -0.178 0.000 0.219 366 A C 1.901 179.554 177.584 0.114 0.000 1.169 366 A CA 1.957 54.070 52.037 0.126 0.000 0.635 366 A CB -0.623 18.478 19.000 0.168 0.000 0.810 366 A HN 1.123 nan 8.150 nan 0.000 0.446 367 R N -0.938 119.613 120.500 0.084 0.000 2.193 367 R HA -0.012 4.221 4.340 -0.178 0.000 0.229 367 R C 0.583 177.022 176.300 0.232 0.000 1.110 367 R CA 1.487 57.670 56.100 0.138 0.000 0.988 367 R CB -0.406 29.916 30.300 0.037 0.000 0.871 367 R HN 0.309 nan 8.270 nan 0.000 0.458 368 N N 0.013 118.831 118.700 0.197 0.000 2.230 368 N HA 0.119 4.753 4.740 -0.178 0.000 0.202 368 N C -0.764 174.902 175.510 0.262 0.000 1.119 368 N CA -0.070 53.177 53.050 0.327 0.000 0.851 368 N CB 0.509 39.160 38.487 0.274 0.000 0.990 368 N HN 0.155 nan 8.380 nan 0.000 0.497 369 C N 0.706 120.109 119.300 0.171 0.000 2.397 369 C HA 0.627 4.980 4.460 -0.178 0.000 0.343 369 C C 0.338 175.382 174.990 0.091 0.000 1.188 369 C CA -0.797 58.283 59.018 0.103 0.000 1.992 369 C CB 1.000 28.763 27.740 0.037 0.000 2.358 369 C HN 0.157 nan 8.230 nan 0.000 0.518 370 L N 1.633 122.878 121.223 0.036 0.000 2.354 370 L HA 0.808 5.041 4.340 -0.178 0.000 0.264 370 L C -0.844 175.971 176.870 -0.091 0.000 1.008 370 L CA -0.603 54.229 54.840 -0.013 0.000 0.819 370 L CB 1.756 43.822 42.059 0.011 0.000 1.339 370 L HN 0.337 nan 8.230 nan 0.000 0.420 371 V N 0.609 120.440 119.914 -0.138 0.000 2.604 371 V HA 0.789 4.803 4.120 -0.178 0.000 0.305 371 V C 0.317 176.354 176.094 -0.094 0.000 1.043 371 V CA -0.345 61.816 62.300 -0.231 0.000 0.888 371 V CB 1.542 33.019 31.823 -0.576 0.000 0.995 371 V HN 0.923 nan 8.190 nan 0.000 0.429 372 G N 2.143 110.903 108.800 -0.067 0.000 3.119 372 G HA2 0.554 4.408 3.960 -0.178 0.000 0.206 372 G HA3 0.554 4.408 3.960 -0.178 0.000 0.206 372 G C -0.594 174.363 174.900 0.095 0.000 1.313 372 G CA -0.535 44.610 45.100 0.075 0.000 1.010 372 G HN 0.533 nan 8.290 nan 0.000 0.578 373 E N 1.123 121.404 120.200 0.134 0.000 2.398 373 E HA 0.052 4.296 4.350 -0.178 0.000 0.263 373 E C -0.126 176.438 176.600 -0.060 0.000 1.046 373 E CA -0.073 56.375 56.400 0.081 0.000 0.908 373 E CB 0.348 30.118 29.700 0.117 0.000 0.963 373 E HN 0.449 nan 8.360 nan 0.000 0.431 374 N N 1.612 120.195 118.700 -0.195 0.000 2.735 374 N HA -0.240 4.393 4.740 -0.178 0.000 0.248 374 N C -0.625 174.829 175.510 -0.094 0.000 1.083 374 N CA 1.312 54.234 53.050 -0.213 0.000 0.703 374 N CB -1.792 36.684 38.487 -0.018 0.000 1.005 374 N HN 0.717 nan 8.380 nan 0.000 0.550 375 H N -3.969 115.109 119.070 0.014 0.000 2.958 375 H HA -0.204 4.219 4.556 -0.222 0.000 0.274 375 H C 0.524 175.841 175.328 -0.019 0.000 1.184 375 H CA 0.749 56.803 56.048 0.009 0.000 1.143 375 H CB -1.277 28.604 29.762 0.199 0.000 1.297 375 H HN 0.363 nan 8.280 nan 0.000 0.356 376 L N 1.173 122.411 121.223 0.025 0.000 2.499 376 L HA 0.312 4.545 4.340 -0.178 0.000 0.273 376 L C -0.091 176.690 176.870 -0.148 0.000 1.195 376 L CA 0.204 55.010 54.840 -0.055 0.000 0.882 376 L CB 0.653 42.707 42.059 -0.010 0.000 1.133 376 L HN 0.113 nan 8.230 nan 0.000 0.483 377 V N 5.660 125.453 119.914 -0.202 0.000 2.656 377 V HA 0.568 4.582 4.120 -0.178 0.000 0.307 377 V C -0.278 175.741 176.094 -0.125 0.000 1.051 377 V CA -0.901 61.293 62.300 -0.177 0.000 0.893 377 V CB 1.873 33.572 31.823 -0.208 0.000 0.999 377 V HN 0.767 nan 8.190 nan 0.000 0.426 378 K N 2.769 123.120 120.400 -0.081 0.000 2.375 378 K HA 0.702 4.915 4.320 -0.178 0.000 0.249 378 K C -1.272 175.313 176.600 -0.026 0.000 0.942 378 K CA -0.861 55.396 56.287 -0.050 0.000 0.806 378 K CB 2.849 35.327 32.500 -0.036 0.000 1.227 378 K HN 0.381 nan 8.250 nan 0.000 0.430 379 V N 1.860 121.761 119.914 -0.023 0.000 2.686 379 V HA 0.477 4.490 4.120 -0.178 0.000 0.295 379 V C 0.154 176.269 176.094 0.035 0.000 1.055 379 V CA 0.028 62.334 62.300 0.010 0.000 1.050 379 V CB 1.095 32.910 31.823 -0.014 0.000 0.984 379 V HN 0.995 nan 8.190 nan 0.000 0.482 380 A N 3.455 126.329 122.820 0.089 0.000 2.524 380 A HA 0.855 5.068 4.320 -0.178 0.000 0.289 380 A C -1.436 176.197 177.584 0.080 0.000 1.248 380 A CA -0.495 51.538 52.037 -0.008 0.000 0.712 380 A CB 2.006 20.952 19.000 -0.090 0.000 1.312 380 A HN 0.685 nan 8.150 nan 0.000 0.441 381 D N -1.494 118.783 120.400 -0.205 0.000 2.966 381 D HA 0.538 5.071 4.640 -0.178 0.000 0.222 381 D C -1.346 174.735 176.300 -0.364 0.000 1.292 381 D CA -0.250 53.672 54.000 -0.131 0.000 0.907 381 D CB 0.921 41.580 40.800 -0.234 0.000 1.621 381 D HN 0.197 nan 8.370 nan 0.000 0.557 382 F N 1.527 121.482 119.950 0.009 0.000 2.653 382 F HA 0.327 4.746 4.527 -0.180 0.000 0.304 382 F C 1.818 177.567 175.800 -0.085 0.000 1.092 382 F CA 0.121 58.114 58.000 -0.010 0.000 1.279 382 F CB 0.828 39.860 39.000 0.054 0.000 1.044 382 F HN 0.635 nan 8.300 nan 0.000 0.564 383 G N 1.518 110.316 108.800 -0.004 0.000 2.350 383 G HA2 -0.295 3.558 3.960 -0.178 0.000 0.298 383 G HA3 -0.295 3.558 3.960 -0.178 0.000 0.298 383 G C 0.803 175.614 174.900 -0.148 0.000 1.037 383 G CA 0.302 45.352 45.100 -0.084 0.000 1.074 383 G HN 0.477 nan 8.290 nan 0.000 0.511 384 L N 0.558 121.657 121.223 -0.208 0.000 2.478 384 L HA -0.001 4.232 4.340 -0.178 0.000 0.223 384 L C 2.893 179.304 176.870 -0.765 0.000 1.140 384 L CA 1.241 55.858 54.840 -0.371 0.000 0.842 384 L CB -0.258 41.643 42.059 -0.264 0.000 0.953 384 L HN 0.603 nan 8.230 nan 0.000 0.452 385 S N -0.232 114.918 115.700 -0.916 0.000 2.419 385 S HA -0.135 4.228 4.470 -0.178 0.000 0.233 385 S C 1.879 176.131 174.600 -0.579 0.000 1.016 385 S CA 0.711 58.165 58.200 -1.243 0.000 0.974 385 S CB -0.104 62.725 63.200 -0.619 0.000 0.786 385 S HN 0.352 nan 8.310 nan 0.000 0.492 386 R N 0.105 120.400 120.500 -0.341 0.000 2.509 386 R HA 0.480 4.713 4.340 -0.178 0.000 0.300 386 R C 1.029 177.245 176.300 -0.140 0.000 0.985 386 R CA 0.022 56.017 56.100 -0.176 0.000 1.092 386 R CB -0.068 30.167 30.300 -0.108 0.000 1.237 386 R HN 0.466 nan 8.270 nan 0.000 0.546 387 L N -0.829 120.280 121.223 -0.191 0.000 2.445 387 L HA 0.360 4.593 4.340 -0.178 0.000 0.207 387 L C 1.046 177.849 176.870 -0.112 0.000 1.053 387 L CA 0.193 54.956 54.840 -0.129 0.000 0.841 387 L CB 0.179 42.156 42.059 -0.136 0.000 1.074 387 L HN 0.028 nan 8.230 nan 0.000 0.479 388 M N 1.832 121.342 119.600 -0.150 0.000 2.108 388 M HA 0.252 4.625 4.480 -0.178 0.000 0.354 388 M C 0.077 176.401 176.300 0.039 0.000 1.229 388 M CA -0.313 54.953 55.300 -0.057 0.000 1.081 388 M CB 1.018 33.597 32.600 -0.034 0.000 1.606 388 M HN 0.080 nan 8.290 nan 0.000 0.467 389 T N 2.048 116.627 114.554 0.042 0.000 2.912 389 T HA 0.939 5.182 4.350 -0.178 0.000 0.280 389 T C 0.493 175.242 174.700 0.082 0.000 0.989 389 T CA 0.117 62.253 62.100 0.061 0.000 0.995 389 T CB 1.579 70.472 68.868 0.041 0.000 1.077 389 T HN 1.168 nan 8.240 nan 0.000 0.531 390 G N 0.911 109.760 108.800 0.082 0.000 2.472 390 G HA2 -0.131 3.722 3.960 -0.178 0.000 0.205 390 G HA3 -0.131 3.722 3.960 -0.178 0.000 0.205 390 G C -0.135 174.824 174.900 0.098 0.000 1.270 390 G CA 0.039 45.189 45.100 0.083 0.000 0.974 390 G HN 0.698 nan 8.290 nan 0.000 0.542 391 D N 0.082 120.539 120.400 0.094 0.000 2.347 391 D HA 0.046 4.580 4.640 -0.178 0.000 0.213 391 D C 2.307 178.666 176.300 0.098 0.000 0.985 391 D CA 1.394 55.450 54.000 0.094 0.000 0.879 391 D CB -0.128 40.723 40.800 0.086 0.000 0.919 391 D HN 0.383 nan 8.370 nan 0.000 0.526 392 T N 0.291 114.895 114.554 0.084 0.000 2.652 392 T HA -0.149 4.094 4.350 -0.178 0.000 0.267 392 T C 0.461 175.057 174.700 -0.174 0.000 1.039 392 T CA 1.145 63.225 62.100 -0.032 0.000 1.153 392 T CB -0.174 68.610 68.868 -0.140 0.000 0.863 392 T HN 0.160 nan 8.240 nan 0.000 0.428 393 Y N 1.413 121.757 120.300 0.074 0.000 2.352 393 Y HA 0.509 4.952 4.550 -0.178 0.000 0.339 393 Y C 0.605 176.564 175.900 0.097 0.000 0.992 393 Y CA -1.064 57.089 58.100 0.088 0.000 1.100 393 Y CB 1.526 40.012 38.460 0.044 0.000 1.192 393 Y HN 0.059 nan 8.280 nan 0.000 0.458 394 T N -0.981 113.728 114.554 0.258 0.000 2.883 394 T HA 0.814 5.057 4.350 -0.178 0.000 0.296 394 T C -0.456 174.365 174.700 0.203 0.000 1.117 394 T CA -1.243 60.967 62.100 0.184 0.000 1.006 394 T CB 1.361 70.300 68.868 0.118 0.000 1.191 394 T HN 0.785 nan 8.240 nan 0.000 0.508 395 A N 1.784 124.690 122.820 0.143 0.000 2.524 395 A HA 0.471 4.684 4.320 -0.178 0.000 0.250 395 A C 0.130 177.795 177.584 0.136 0.000 1.078 395 A CA 0.107 52.220 52.037 0.127 0.000 0.761 395 A CB -0.608 18.432 19.000 0.067 0.000 1.012 395 A HN 1.051 nan 8.150 nan 0.000 0.500 396 H N 1.346 120.402 119.070 -0.025 0.000 3.151 396 H HA 0.394 4.844 4.556 -0.177 0.000 0.333 396 H C 0.029 175.213 175.328 -0.239 0.000 1.093 396 H CA 0.249 56.158 56.048 -0.232 0.000 1.342 396 H CB 1.222 30.688 29.762 -0.493 0.000 1.983 396 H HN 1.857 nan 8.280 nan 0.000 0.503 397 A N 2.687 125.114 122.820 -0.657 0.000 2.745 397 A HA -0.175 4.039 4.320 -0.178 0.000 0.296 397 A C 1.682 179.226 177.584 -0.067 0.000 1.500 397 A CA 1.941 53.753 52.037 -0.375 0.000 0.766 397 A CB -2.202 16.583 19.000 -0.358 0.000 1.030 397 A HN 2.165 nan 8.150 nan 0.000 0.489 398 G N -3.547 105.223 108.800 -0.050 0.000 2.168 398 G HA2 0.151 4.004 3.960 -0.178 0.000 0.263 398 G HA3 0.151 4.004 3.960 -0.178 0.000 0.263 398 G C 0.815 175.760 174.900 0.075 0.000 0.977 398 G CA 1.582 46.689 45.100 0.012 0.000 0.659 398 G HN 2.642 nan 8.290 nan 0.000 0.533 399 A N -1.065 121.853 122.820 0.163 0.000 2.686 399 A HA 0.907 5.120 4.320 -0.178 0.000 0.263 399 A C -0.267 177.489 177.584 0.288 0.000 1.264 399 A CA -0.379 51.788 52.037 0.216 0.000 0.799 399 A CB 1.030 20.200 19.000 0.284 0.000 1.363 399 A HN 0.306 nan 8.150 nan 0.000 0.507 400 K N 0.077 120.653 120.400 0.294 0.000 2.376 400 K HA 0.586 4.799 4.320 -0.178 0.000 0.257 400 K C -2.040 174.860 176.600 0.500 0.000 0.939 400 K CA -0.064 56.436 56.287 0.356 0.000 0.809 400 K CB 1.563 34.176 32.500 0.190 0.000 1.121 400 K HN 0.413 nan 8.250 nan 0.000 0.425 401 F N 3.155 123.261 119.950 0.260 0.000 2.492 401 F HA 0.335 4.756 4.527 -0.177 0.000 0.327 401 F C -1.906 174.009 175.800 0.191 0.000 1.079 401 F CA -2.675 55.479 58.000 0.256 0.000 0.967 401 F CB 1.528 40.615 39.000 0.146 0.000 1.169 401 F HN 0.308 nan 8.300 nan 0.000 0.472 402 P HA 0.128 nan 4.420 nan 0.000 0.256 402 P C 0.899 178.350 177.300 0.251 0.000 1.689 402 P CA 0.003 63.087 63.100 -0.027 0.000 1.124 402 P CB 0.118 31.601 31.700 -0.363 0.000 1.766 403 I N 2.426 123.104 120.570 0.181 0.000 2.194 403 I HA -0.236 3.827 4.170 -0.178 0.000 0.246 403 I C 1.844 178.004 176.117 0.072 0.000 1.093 403 I CA 1.704 63.050 61.300 0.076 0.000 1.355 403 I CB -0.980 36.997 38.000 -0.038 0.000 1.046 403 I HN 0.319 nan 8.210 nan 0.000 0.413 404 K N -1.035 119.445 120.400 0.135 0.000 2.504 404 K HA -0.124 4.090 4.320 -0.178 0.000 0.195 404 K C 1.609 178.211 176.600 0.004 0.000 1.036 404 K CA 0.630 56.899 56.287 -0.030 0.000 0.984 404 K CB 0.038 32.453 32.500 -0.142 0.000 0.788 404 K HN 0.455 nan 8.250 nan 0.000 0.488 405 W N 1.162 122.544 121.300 0.136 0.000 3.127 405 W HA 0.116 4.667 4.660 -0.181 0.000 0.344 405 W C -0.104 176.570 176.519 0.259 0.000 1.151 405 W CA -0.200 57.286 57.345 0.236 0.000 1.765 405 W CB 0.635 30.198 29.460 0.172 0.000 1.085 405 W HN -0.203 nan 8.180 nan 0.000 0.596 406 T N 1.597 116.320 114.554 0.281 0.000 2.771 406 T HA 0.481 4.725 4.350 -0.178 0.000 0.291 406 T C 0.455 174.899 174.700 -0.426 0.000 0.954 406 T CA -0.280 61.853 62.100 0.055 0.000 1.045 406 T CB 1.860 70.800 68.868 0.121 0.000 0.917 406 T HN -0.014 nan 8.240 nan 0.000 0.484 407 A N 5.431 127.847 122.820 -0.672 0.000 2.466 407 A HA 0.350 4.563 4.320 -0.178 0.000 0.238 407 A C -1.127 175.879 177.584 -0.963 0.000 1.074 407 A CA -1.110 50.135 52.037 -1.320 0.000 0.774 407 A CB -0.156 18.405 19.000 -0.731 0.000 1.015 407 A HN 0.517 nan 8.150 nan 0.000 0.498 408 P HA -0.209 nan 4.420 nan 0.000 0.216 408 P C 1.334 178.365 177.300 -0.447 0.000 1.153 408 P CA 1.714 64.364 63.100 -0.749 0.000 0.858 408 P CB 0.081 30.947 31.700 -1.390 0.000 0.789 409 E N -0.390 119.509 120.200 -0.502 0.000 2.274 409 E HA -0.072 4.171 4.350 -0.178 0.000 0.194 409 E C 1.511 177.979 176.600 -0.221 0.000 0.996 409 E CA 1.225 57.495 56.400 -0.218 0.000 0.840 409 E CB -1.032 28.586 29.700 -0.136 0.000 0.772 409 E HN 0.171 nan 8.360 nan 0.000 0.491 410 S N 1.293 116.754 115.700 -0.398 0.000 2.371 410 S HA 0.047 4.410 4.470 -0.178 0.000 0.224 410 S C 2.159 176.650 174.600 -0.181 0.000 1.029 410 S CA 0.692 58.586 58.200 -0.510 0.000 0.978 410 S CB -0.242 62.357 63.200 -1.000 0.000 0.833 410 S HN 0.183 nan 8.310 nan 0.000 0.466 411 L N 1.099 122.188 121.223 -0.223 0.000 2.017 411 L HA -0.117 4.117 4.340 -0.178 0.000 0.208 411 L C 2.777 179.501 176.870 -0.242 0.000 1.073 411 L CA 1.391 56.082 54.840 -0.248 0.000 0.745 411 L CB -0.604 41.268 42.059 -0.311 0.000 0.894 411 L HN 0.348 nan 8.230 nan 0.000 0.432 412 A N -1.325 121.239 122.820 -0.428 0.000 1.903 412 A HA -0.098 4.116 4.320 -0.178 0.000 0.213 412 A C 1.492 178.633 177.584 -0.738 0.000 1.185 412 A CA 1.093 52.668 52.037 -0.769 0.000 0.628 412 A CB -0.293 18.042 19.000 -1.109 0.000 0.830 412 A HN 0.496 nan 8.150 nan 0.000 0.446 413 Y N -1.892 118.371 120.300 -0.062 0.000 2.626 413 Y HA 0.294 4.737 4.550 -0.178 0.000 0.248 413 Y C 0.721 176.631 175.900 0.016 0.000 1.147 413 Y CA -0.148 57.934 58.100 -0.029 0.000 1.219 413 Y CB 0.198 38.639 38.460 -0.032 0.000 1.279 413 Y HN 0.443 nan 8.280 nan 0.000 0.541 414 N N 1.450 120.235 118.700 0.141 0.000 2.741 414 N HA -0.226 4.407 4.740 -0.178 0.000 0.250 414 N C -0.262 175.401 175.510 0.254 0.000 1.115 414 N CA 0.287 53.504 53.050 0.278 0.000 0.724 414 N CB -0.366 38.294 38.487 0.288 0.000 1.090 414 N HN 0.108 nan 8.380 nan 0.000 0.558 415 K N 1.349 121.786 120.400 0.062 0.000 2.263 415 K HA 0.333 4.546 4.320 -0.178 0.000 0.282 415 K C -1.232 175.282 176.600 -0.143 0.000 1.089 415 K CA -0.053 56.257 56.287 0.038 0.000 0.907 415 K CB -0.024 32.492 32.500 0.027 0.000 1.148 415 K HN 0.106 nan 8.250 nan 0.000 0.470 416 F N 2.255 122.221 119.950 0.026 0.000 2.450 416 F HA 0.550 4.970 4.527 -0.179 0.000 0.332 416 F C 0.580 176.376 175.800 -0.006 0.000 1.093 416 F CA -0.068 57.936 58.000 0.006 0.000 1.003 416 F CB 1.959 40.947 39.000 -0.019 0.000 1.151 416 F HN 0.668 nan 8.300 nan 0.000 0.474 417 S N 1.967 117.759 115.700 0.153 0.000 2.636 417 S HA 0.435 4.798 4.470 -0.178 0.000 0.268 417 S C 0.251 174.915 174.600 0.106 0.000 1.159 417 S CA -0.905 57.349 58.200 0.089 0.000 0.815 417 S CB 0.814 64.042 63.200 0.046 0.000 1.130 417 S HN 0.336 nan 8.310 nan 0.000 0.471 418 I N 1.108 121.733 120.570 0.091 0.000 2.264 418 I HA -0.124 3.939 4.170 -0.178 0.000 0.248 418 I C 2.177 178.369 176.117 0.125 0.000 1.111 418 I CA 1.469 62.858 61.300 0.147 0.000 1.382 418 I CB -1.278 36.802 38.000 0.134 0.000 1.060 418 I HN 0.647 nan 8.210 nan 0.000 0.418 419 K N 0.904 121.338 120.400 0.057 0.000 2.211 419 K HA -0.057 4.156 4.320 -0.178 0.000 0.203 419 K C 2.178 178.835 176.600 0.096 0.000 1.050 419 K CA 1.394 57.698 56.287 0.028 0.000 0.945 419 K CB -0.508 32.000 32.500 0.012 0.000 0.732 419 K HN 0.487 nan 8.250 nan 0.000 0.451 420 S N 0.952 116.711 115.700 0.097 0.000 2.428 420 S HA -0.088 4.275 4.470 -0.178 0.000 0.230 420 S C 1.415 176.181 174.600 0.277 0.000 1.014 420 S CA 0.842 59.117 58.200 0.125 0.000 0.957 420 S CB -0.079 63.090 63.200 -0.052 0.000 0.784 420 S HN 0.114 nan 8.310 nan 0.000 0.499 421 D N 1.784 122.363 120.400 0.297 0.000 2.144 421 D HA -0.019 4.515 4.640 -0.178 0.000 0.199 421 D C 2.068 178.668 176.300 0.500 0.000 0.984 421 D CA 0.809 55.057 54.000 0.414 0.000 0.834 421 D CB -0.485 40.587 40.800 0.455 0.000 0.955 421 D HN 0.315 nan 8.370 nan 0.000 0.465 422 V N 0.893 120.940 119.914 0.221 0.000 2.343 422 V HA -0.206 3.808 4.120 -0.178 0.000 0.247 422 V C 2.184 178.427 176.094 0.249 0.000 1.051 422 V CA 1.292 63.555 62.300 -0.063 0.000 1.036 422 V CB -0.458 31.137 31.823 -0.379 0.000 0.654 422 V HN 0.393 nan 8.190 nan 0.000 0.451 423 W N 1.200 122.595 121.300 0.158 0.000 2.335 423 W HA -0.272 4.283 4.660 -0.176 0.000 0.311 423 W C 2.479 179.232 176.519 0.389 0.000 1.213 423 W CA 2.594 60.109 57.345 0.283 0.000 1.274 423 W CB -0.565 29.008 29.460 0.189 0.000 1.148 423 W HN 0.299 nan 8.180 nan 0.000 0.498 424 A N 0.042 123.269 122.820 0.678 0.000 1.933 424 A HA -0.235 3.978 4.320 -0.178 0.000 0.218 424 A C 1.923 179.810 177.584 0.505 0.000 1.175 424 A CA 1.589 54.002 52.037 0.626 0.000 0.628 424 A CB -1.601 17.730 19.000 0.550 0.000 0.814 424 A HN 0.377 nan 8.150 nan 0.000 0.444 425 F N 1.291 121.442 119.950 0.336 0.000 2.161 425 F HA -0.081 4.335 4.527 -0.185 0.000 0.300 425 F C 2.244 178.130 175.800 0.143 0.000 1.089 425 F CA 1.467 59.619 58.000 0.253 0.000 1.282 425 F CB -0.585 38.638 39.000 0.372 0.000 1.010 425 F HN 0.205 nan 8.300 nan 0.000 0.485 426 G N -0.165 108.689 108.800 0.091 0.000 2.418 426 G HA2 -0.212 3.642 3.960 -0.178 0.000 0.217 426 G HA3 -0.212 3.642 3.960 -0.178 0.000 0.217 426 G C 1.715 176.669 174.900 0.090 0.000 1.158 426 G CA 1.171 46.124 45.100 -0.245 0.000 0.771 426 G HN 0.342 nan 8.290 nan 0.000 0.545 427 V N 0.826 120.965 119.914 0.375 0.000 2.343 427 V HA -0.124 3.889 4.120 -0.178 0.000 0.247 427 V C 2.657 178.869 176.094 0.197 0.000 1.051 427 V CA 1.508 63.947 62.300 0.232 0.000 1.036 427 V CB -0.502 31.263 31.823 -0.097 0.000 0.654 427 V HN 0.351 nan 8.190 nan 0.000 0.451 428 L N -0.113 121.220 121.223 0.185 0.000 2.079 428 L HA -0.147 4.086 4.340 -0.178 0.000 0.210 428 L C 2.175 178.993 176.870 -0.087 0.000 1.081 428 L CA 1.800 56.703 54.840 0.107 0.000 0.752 428 L CB -0.706 41.369 42.059 0.026 0.000 0.896 428 L HN 0.217 nan 8.230 nan 0.000 0.433 429 L N -2.175 118.875 121.223 -0.288 0.000 2.079 429 L HA -0.261 3.972 4.340 -0.178 0.000 0.210 429 L C 2.399 179.253 176.870 -0.028 0.000 1.081 429 L CA 1.817 56.498 54.840 -0.264 0.000 0.752 429 L CB -0.689 41.186 42.059 -0.306 0.000 0.896 429 L HN 0.502 nan 8.230 nan 0.000 0.433 430 W N 1.180 122.432 121.300 -0.079 0.000 2.388 430 W HA -0.148 4.407 4.660 -0.175 0.000 0.294 430 W C 2.411 178.912 176.519 -0.031 0.000 1.212 430 W CA 1.277 58.615 57.345 -0.012 0.000 1.271 430 W CB 0.103 29.607 29.460 0.073 0.000 1.126 430 W HN 0.077 nan 8.180 nan 0.000 0.535 431 E N 0.259 120.651 120.200 0.319 0.000 2.085 431 E HA -0.273 3.970 4.350 -0.178 0.000 0.194 431 E C 2.053 178.630 176.600 -0.038 0.000 0.994 431 E CA 1.911 58.429 56.400 0.196 0.000 0.801 431 E CB -0.513 29.362 29.700 0.292 0.000 0.743 431 E HN 0.386 nan 8.360 nan 0.000 0.453 432 I N 1.064 121.582 120.570 -0.087 0.000 2.252 432 I HA -0.243 3.820 4.170 -0.178 0.000 0.245 432 I C 2.537 178.447 176.117 -0.345 0.000 1.102 432 I CA 0.920 62.104 61.300 -0.194 0.000 1.385 432 I CB -0.271 37.619 38.000 -0.183 0.000 1.064 432 I HN 0.068 nan 8.210 nan 0.000 0.414 433 A N 0.347 122.981 122.820 -0.310 0.000 2.019 433 A HA -0.190 4.023 4.320 -0.178 0.000 0.219 433 A C 2.180 179.520 177.584 -0.406 0.000 1.164 433 A CA 2.164 53.993 52.037 -0.347 0.000 0.644 433 A CB -0.954 17.870 19.000 -0.293 0.000 0.805 433 A HN 0.531 nan 8.150 nan 0.000 0.449 434 T N -6.578 107.692 114.554 -0.474 0.000 3.145 434 T HA 0.257 4.500 4.350 -0.178 0.000 0.255 434 T C 0.252 174.911 174.700 -0.068 0.000 1.039 434 T CA 0.084 61.956 62.100 -0.379 0.000 0.928 434 T CB -0.696 67.720 68.868 -0.753 0.000 1.029 434 T HN 0.487 nan 8.240 nan 0.000 0.554 435 Y N 1.249 121.469 120.300 -0.133 0.000 3.491 435 Y HA -0.128 4.313 4.550 -0.182 0.000 0.215 435 Y C 1.402 177.292 175.900 -0.017 0.000 1.219 435 Y CA 0.924 58.990 58.100 -0.057 0.000 1.485 435 Y CB -2.034 36.391 38.460 -0.058 0.000 1.450 435 Y HN 0.749 nan 8.280 nan 0.000 0.603 436 G N -0.925 107.918 108.800 0.071 0.000 2.140 436 G HA2 -0.284 3.570 3.960 -0.178 0.000 0.211 436 G HA3 -0.284 3.570 3.960 -0.178 0.000 0.211 436 G C 0.193 175.190 174.900 0.161 0.000 1.013 436 G CA -0.111 45.071 45.100 0.137 0.000 0.705 436 G HN 0.383 nan 8.290 nan 0.000 0.508 437 M N 0.900 120.571 119.600 0.119 0.000 2.245 437 M HA 0.326 4.699 4.480 -0.178 0.000 0.330 437 M C 1.309 177.841 176.300 0.387 0.000 1.098 437 M CA 0.237 55.662 55.300 0.208 0.000 1.172 437 M CB 0.940 33.621 32.600 0.135 0.000 1.467 437 M HN 0.296 nan 8.290 nan 0.000 0.454 438 S N 2.494 118.389 115.700 0.325 0.000 2.549 438 S HA 0.300 4.663 4.470 -0.178 0.000 0.279 438 S C -2.302 172.416 174.600 0.197 0.000 1.321 438 S CA -1.377 56.994 58.200 0.285 0.000 1.054 438 S CB 0.398 63.726 63.200 0.212 0.000 0.899 438 S HN 0.300 nan 8.310 nan 0.000 0.497 439 P HA 0.236 nan 4.420 nan 0.000 0.274 439 P C -0.857 176.195 177.300 -0.414 0.000 1.256 439 P CA -0.218 62.465 63.100 -0.696 0.000 0.795 439 P CB -0.068 31.073 31.700 -0.931 0.000 1.038 440 Y N -2.350 117.567 120.300 -0.638 0.000 2.981 440 Y HA -0.169 4.275 4.550 -0.176 0.000 0.204 440 Y C -1.530 174.281 175.900 -0.149 0.000 1.265 440 Y CA -0.401 57.506 58.100 -0.321 0.000 0.941 440 Y CB -2.357 35.945 38.460 -0.264 0.000 1.254 440 Y HN 0.337 nan 8.280 nan 0.000 0.469 441 P HA 0.081 nan 4.420 nan 0.000 0.261 441 P C 1.194 178.532 177.300 0.063 0.000 1.183 441 P CA 1.852 65.000 63.100 0.080 0.000 0.761 441 P CB 0.954 32.740 31.700 0.143 0.000 0.785 442 G N 3.079 111.910 108.800 0.053 0.000 2.184 442 G HA2 -0.263 3.591 3.960 -0.178 0.000 0.264 442 G HA3 -0.263 3.591 3.960 -0.178 0.000 0.264 442 G C 0.129 175.033 174.900 0.007 0.000 0.975 442 G CA -0.200 44.919 45.100 0.031 0.000 0.642 442 G HN 0.526 nan 8.290 nan 0.000 0.536 443 I N 2.008 122.581 120.570 0.005 0.000 2.342 443 I HA 0.250 4.313 4.170 -0.178 0.000 0.291 443 I C -0.108 175.984 176.117 -0.042 0.000 1.010 443 I CA -0.899 60.378 61.300 -0.037 0.000 1.308 443 I CB 0.848 38.819 38.000 -0.049 0.000 1.400 443 I HN -0.009 nan 8.210 nan 0.000 0.488 444 D N 6.450 126.818 120.400 -0.053 0.000 2.414 444 D HA 0.060 4.593 4.640 -0.178 0.000 0.242 444 D C 1.292 177.550 176.300 -0.070 0.000 1.129 444 D CA -0.067 53.907 54.000 -0.044 0.000 0.885 444 D CB 1.572 42.349 40.800 -0.038 0.000 1.198 444 D HN 0.451 nan 8.370 nan 0.000 0.437 445 L N 1.550 122.741 121.223 -0.054 0.000 2.129 445 L HA -0.255 3.979 4.340 -0.178 0.000 0.212 445 L C 2.499 179.321 176.870 -0.080 0.000 1.087 445 L CA 1.338 56.135 54.840 -0.072 0.000 0.757 445 L CB -0.515 41.525 42.059 -0.032 0.000 0.896 445 L HN 0.406 nan 8.230 nan 0.000 0.434 446 S N -1.378 114.288 115.700 -0.056 0.000 2.474 446 S HA -0.145 4.219 4.470 -0.178 0.000 0.235 446 S C 1.722 176.291 174.600 -0.052 0.000 0.997 446 S CA 0.626 58.798 58.200 -0.047 0.000 0.949 446 S CB -0.093 63.087 63.200 -0.033 0.000 0.766 446 S HN 0.472 nan 8.310 nan 0.000 0.517 447 Q N 0.257 120.012 119.800 -0.076 0.000 2.352 447 Q HA 0.290 4.523 4.340 -0.178 0.000 0.212 447 Q C 2.136 178.070 176.000 -0.110 0.000 0.888 447 Q CA 0.251 56.005 55.803 -0.082 0.000 0.934 447 Q CB 0.012 28.690 28.738 -0.101 0.000 1.093 447 Q HN 0.503 nan 8.270 nan 0.000 0.523 448 V N 0.654 120.474 119.914 -0.158 0.000 2.295 448 V HA -0.289 3.724 4.120 -0.178 0.000 0.246 448 V C 2.045 178.050 176.094 -0.149 0.000 1.049 448 V CA 1.990 64.132 62.300 -0.263 0.000 1.024 448 V CB -0.735 30.844 31.823 -0.407 0.000 0.648 448 V HN 0.304 nan 8.190 nan 0.000 0.447 449 Y N 1.076 121.275 120.300 -0.169 0.000 2.145 449 Y HA -0.244 4.199 4.550 -0.178 0.000 0.286 449 Y C 2.588 178.481 175.900 -0.012 0.000 1.145 449 Y CA 2.173 60.216 58.100 -0.096 0.000 1.148 449 Y CB -0.159 38.233 38.460 -0.112 0.000 0.981 449 Y HN 0.344 nan 8.280 nan 0.000 0.507 450 E N 0.052 120.314 120.200 0.103 0.000 2.085 450 E HA -0.245 3.998 4.350 -0.178 0.000 0.194 450 E C 2.193 178.764 176.600 -0.049 0.000 0.994 450 E CA 1.644 58.065 56.400 0.035 0.000 0.801 450 E CB -0.323 29.395 29.700 0.029 0.000 0.743 450 E HN 0.499 nan 8.360 nan 0.000 0.453 451 L N 0.518 121.706 121.223 -0.058 0.000 2.027 451 L HA -0.198 4.036 4.340 -0.178 0.000 0.206 451 L C 2.446 179.353 176.870 0.061 0.000 1.074 451 L CA 0.869 55.694 54.840 -0.026 0.000 0.745 451 L CB -0.326 41.669 42.059 -0.105 0.000 0.898 451 L HN 0.171 nan 8.230 nan 0.000 0.433 452 L N -0.463 120.778 121.223 0.030 0.000 2.079 452 L HA -0.242 3.992 4.340 -0.178 0.000 0.210 452 L C 2.530 179.435 176.870 0.058 0.000 1.081 452 L CA 1.339 56.256 54.840 0.128 0.000 0.752 452 L CB -0.499 41.629 42.059 0.115 0.000 0.896 452 L HN 0.343 nan 8.230 nan 0.000 0.433 453 E N 0.534 120.633 120.200 -0.168 0.000 2.268 453 E HA -0.187 4.056 4.350 -0.178 0.000 0.195 453 E C 1.696 178.074 176.600 -0.370 0.000 0.995 453 E CA 0.767 56.858 56.400 -0.515 0.000 0.836 453 E CB 0.223 29.676 29.700 -0.412 0.000 0.763 453 E HN 0.405 nan 8.360 nan 0.000 0.491 454 K N 0.134 120.438 120.400 -0.160 0.000 2.444 454 K HA -0.037 4.176 4.320 -0.178 0.000 0.193 454 K C 0.009 176.584 176.600 -0.042 0.000 1.024 454 K CA 0.635 56.865 56.287 -0.093 0.000 1.077 454 K CB 0.334 32.815 32.500 -0.032 0.000 0.833 454 K HN 0.042 nan 8.250 nan 0.000 0.517 455 D N -1.300 119.085 120.400 -0.025 0.000 3.103 455 D HA -0.225 4.309 4.640 -0.178 0.000 0.211 455 D C -0.715 175.634 176.300 0.081 0.000 1.100 455 D CA 0.349 54.370 54.000 0.034 0.000 0.961 455 D CB -1.513 39.287 40.800 0.001 0.000 1.093 455 D HN 0.337 nan 8.370 nan 0.000 0.427 456 Y N 1.454 121.766 120.300 0.021 0.000 2.511 456 Y HA 0.423 4.867 4.550 -0.177 0.000 0.332 456 Y C 0.312 176.249 175.900 0.061 0.000 1.177 456 Y CA 0.332 58.454 58.100 0.038 0.000 1.422 456 Y CB 0.418 38.889 38.460 0.020 0.000 1.271 456 Y HN -0.088 nan 8.280 nan 0.000 0.550 457 R N 5.672 125.664 120.500 -0.846 0.000 2.774 457 R HA 0.340 4.573 4.340 -0.178 0.000 0.272 457 R C -0.836 174.939 176.300 -0.875 0.000 1.000 457 R CA -1.222 54.504 56.100 -0.624 0.000 0.906 457 R CB 1.666 31.873 30.300 -0.156 0.000 1.227 457 R HN 0.857 nan 8.270 nan 0.000 0.468 458 M N 2.024 121.218 119.600 -0.675 0.000 2.250 458 M HA 0.004 4.378 4.480 -0.178 0.000 0.337 458 M C 0.676 176.999 176.300 0.039 0.000 1.161 458 M CA 0.787 55.832 55.300 -0.424 0.000 1.088 458 M CB 0.293 32.421 32.600 -0.787 0.000 1.639 458 M HN 0.155 nan 8.290 nan 0.000 0.447 459 E N 2.055 122.305 120.200 0.083 0.000 2.392 459 E HA 0.097 4.340 4.350 -0.178 0.000 0.259 459 E C -0.232 176.384 176.600 0.027 0.000 1.108 459 E CA -0.261 56.184 56.400 0.076 0.000 0.916 459 E CB 0.399 30.126 29.700 0.044 0.000 0.989 459 E HN 0.476 nan 8.360 nan 0.000 0.432 460 R N 2.149 122.310 120.500 -0.565 0.000 2.458 460 R HA 0.086 4.319 4.340 -0.178 0.000 0.303 460 R C -2.112 174.042 176.300 -0.243 0.000 1.013 460 R CA -1.058 54.585 56.100 -0.762 0.000 1.026 460 R CB -0.038 29.590 30.300 -1.120 0.000 0.948 460 R HN 0.146 nan 8.270 nan 0.000 0.417 461 P HA -0.009 nan 4.420 nan 0.000 0.271 461 P C -1.062 176.152 177.300 -0.144 0.000 1.218 461 P CA -0.272 62.724 63.100 -0.174 0.000 0.780 461 P CB 0.631 32.111 31.700 -0.365 0.000 0.901 462 E N 1.481 121.617 120.200 -0.105 0.000 2.529 462 E HA 0.219 4.462 4.350 -0.178 0.000 0.259 462 E C 1.367 177.926 176.600 -0.067 0.000 0.966 462 E CA 1.740 58.095 56.400 -0.075 0.000 0.937 462 E CB -0.708 28.962 29.700 -0.050 0.000 0.923 462 E HN 0.698 nan 8.360 nan 0.000 0.468 463 G N 3.085 111.853 108.800 -0.053 0.000 2.199 463 G HA2 -0.329 3.524 3.960 -0.178 0.000 0.254 463 G HA3 -0.329 3.524 3.960 -0.178 0.000 0.254 463 G C 0.467 175.343 174.900 -0.040 0.000 0.982 463 G CA 0.045 45.125 45.100 -0.034 0.000 0.632 463 G HN 0.815 nan 8.290 nan 0.000 0.529 464 C N 3.298 122.559 119.300 -0.065 0.000 2.576 464 C HA 0.608 4.961 4.460 -0.178 0.000 0.401 464 C C -1.191 173.784 174.990 -0.025 0.000 1.314 464 C CA -1.732 57.256 59.018 -0.051 0.000 1.855 464 C CB -0.017 27.683 27.740 -0.067 0.000 2.537 464 C HN 0.393 nan 8.230 nan 0.000 0.578 465 P HA 0.076 nan 4.420 nan 0.000 0.266 465 P C 0.703 178.013 177.300 0.018 0.000 1.195 465 P CA 0.354 63.455 63.100 0.000 0.000 0.768 465 P CB 0.465 32.165 31.700 0.000 0.000 0.838 466 E N 2.425 122.632 120.200 0.012 0.000 2.118 466 E HA -0.215 4.029 4.350 -0.178 0.000 0.195 466 E C 1.390 178.012 176.600 0.037 0.000 0.992 466 E CA 1.464 57.891 56.400 0.043 0.000 0.804 466 E CB -0.081 29.632 29.700 0.022 0.000 0.741 466 E HN 0.528 nan 8.360 nan 0.000 0.458 467 K N 0.496 120.885 120.400 -0.019 0.000 2.097 467 K HA -0.086 4.127 4.320 -0.178 0.000 0.206 467 K C 2.235 178.771 176.600 -0.108 0.000 1.049 467 K CA 0.909 57.152 56.287 -0.073 0.000 0.933 467 K CB 0.000 32.436 32.500 -0.107 0.000 0.717 467 K HN -0.027 nan 8.250 nan 0.000 0.442 468 V N 0.351 120.226 119.914 -0.066 0.000 2.379 468 V HA -0.233 3.780 4.120 -0.178 0.000 0.245 468 V C 1.978 178.077 176.094 0.008 0.000 1.044 468 V CA 1.436 63.714 62.300 -0.038 0.000 1.036 468 V CB -0.526 31.333 31.823 0.061 0.000 0.664 468 V HN 0.254 nan 8.190 nan 0.000 0.453 469 Y N 1.396 121.643 120.300 -0.087 0.000 2.224 469 Y HA -0.217 4.225 4.550 -0.180 0.000 0.289 469 Y C 2.487 178.298 175.900 -0.148 0.000 1.146 469 Y CA 1.861 59.897 58.100 -0.106 0.000 1.182 469 Y CB -0.225 38.201 38.460 -0.056 0.000 0.983 469 Y HN 0.376 nan 8.280 nan 0.000 0.524 470 E N -0.111 119.999 120.200 -0.151 0.000 2.118 470 E HA -0.241 4.002 4.350 -0.178 0.000 0.195 470 E C 2.190 178.621 176.600 -0.282 0.000 0.992 470 E CA 1.571 57.836 56.400 -0.226 0.000 0.804 470 E CB -0.343 29.287 29.700 -0.116 0.000 0.741 470 E HN 0.476 nan 8.360 nan 0.000 0.458 471 L N 0.149 121.233 121.223 -0.231 0.000 2.056 471 L HA -0.188 4.046 4.340 -0.178 0.000 0.207 471 L C 2.526 179.194 176.870 -0.338 0.000 1.078 471 L CA 0.949 55.671 54.840 -0.196 0.000 0.749 471 L CB -0.236 41.778 42.059 -0.075 0.000 0.901 471 L HN 0.215 nan 8.230 nan 0.000 0.433 472 M N -1.063 118.233 119.600 -0.507 0.000 2.080 472 M HA -0.217 4.156 4.480 -0.178 0.000 0.260 472 M C 2.403 177.909 176.300 -1.324 0.000 1.068 472 M CA 1.614 56.280 55.300 -1.057 0.000 1.109 472 M CB -0.399 31.483 32.600 -1.197 0.000 1.342 472 M HN 0.138 nan 8.290 nan 0.000 0.405 473 R N 0.153 120.100 120.500 -0.923 0.000 2.115 473 R HA -0.005 4.228 4.340 -0.178 0.000 0.230 473 R C 2.222 178.305 176.300 -0.363 0.000 1.111 473 R CA 1.514 57.263 56.100 -0.585 0.000 0.976 473 R CB -1.145 28.862 30.300 -0.489 0.000 0.870 473 R HN 0.433 nan 8.270 nan 0.000 0.445 474 A N 0.499 123.116 122.820 -0.339 0.000 1.902 474 A HA -0.153 4.060 4.320 -0.178 0.000 0.217 474 A C 2.508 179.970 177.584 -0.204 0.000 1.181 474 A CA 1.456 53.371 52.037 -0.204 0.000 0.623 474 A CB -0.808 18.093 19.000 -0.164 0.000 0.818 474 A HN 0.389 nan 8.150 nan 0.000 0.443 475 C N -2.232 116.859 119.300 -0.349 0.000 2.419 475 C HA -0.092 4.261 4.460 -0.178 0.000 0.281 475 C C 1.420 176.256 174.990 -0.257 0.000 1.336 475 C CA -0.069 58.764 59.018 -0.308 0.000 1.770 475 C CB -1.439 26.061 27.740 -0.399 0.000 1.929 475 C HN 0.810 nan 8.230 nan 0.000 0.509 476 W N 0.626 121.648 121.300 -0.463 0.000 3.194 476 W HA 0.309 4.863 4.660 -0.175 0.000 0.408 476 W C 0.510 176.931 176.519 -0.162 0.000 1.072 476 W CA -0.712 56.138 57.345 -0.826 0.000 1.953 476 W CB -1.151 27.704 29.460 -1.008 0.000 1.091 476 W HN 0.354 nan 8.180 nan 0.000 0.699 477 Q N 0.330 120.237 119.800 0.178 0.000 2.315 477 Q HA -0.131 4.103 4.340 -0.178 0.000 0.289 477 Q C 1.457 177.716 176.000 0.432 0.000 1.044 477 Q CA 0.297 56.252 55.803 0.254 0.000 0.920 477 Q CB 0.991 29.816 28.738 0.144 0.000 1.214 477 Q HN 0.366 nan 8.270 nan 0.000 0.392 478 W N 3.965 125.409 121.300 0.240 0.000 2.355 478 W HA -0.160 4.393 4.660 -0.178 0.000 0.309 478 W C 0.445 177.050 176.519 0.143 0.000 1.206 478 W CA 0.942 58.409 57.345 0.205 0.000 1.284 478 W CB 0.216 29.738 29.460 0.103 0.000 1.145 478 W HN 0.566 nan 8.180 nan 0.000 0.502 479 N N 1.658 120.519 118.700 0.267 0.000 2.442 479 N HA 0.028 4.662 4.740 -0.178 0.000 0.265 479 N C -1.589 173.963 175.510 0.069 0.000 1.138 479 N CA -1.489 51.641 53.050 0.133 0.000 0.956 479 N CB 1.217 39.809 38.487 0.175 0.000 1.067 479 N HN -0.096 nan 8.380 nan 0.000 0.474 480 P HA -0.096 nan 4.420 nan 0.000 0.218 480 P C 0.799 178.114 177.300 0.025 0.000 1.148 480 P CA 1.145 64.256 63.100 0.018 0.000 0.822 480 P CB 0.220 31.908 31.700 -0.020 0.000 0.784 481 S N -0.217 115.498 115.700 0.025 0.000 2.474 481 S HA -0.092 4.271 4.470 -0.178 0.000 0.235 481 S C 1.306 175.919 174.600 0.022 0.000 0.997 481 S CA 1.098 59.310 58.200 0.020 0.000 0.949 481 S CB -0.702 62.512 63.200 0.022 0.000 0.766 481 S HN 0.221 nan 8.310 nan 0.000 0.517 482 D N 1.002 121.427 120.400 0.041 0.000 2.349 482 D HA 0.088 4.621 4.640 -0.178 0.000 0.215 482 D C 0.631 176.942 176.300 0.018 0.000 1.016 482 D CA 0.261 54.283 54.000 0.038 0.000 0.870 482 D CB 0.155 40.996 40.800 0.068 0.000 0.917 482 D HN 0.357 nan 8.370 nan 0.000 0.524 483 R N 1.597 122.105 120.500 0.014 0.000 2.490 483 R HA 0.266 4.500 4.340 -0.178 0.000 0.278 483 R C -2.156 174.104 176.300 -0.066 0.000 1.069 483 R CA -1.357 54.730 56.100 -0.022 0.000 1.080 483 R CB 0.379 30.676 30.300 -0.004 0.000 1.030 483 R HN -0.003 nan 8.270 nan 0.000 0.491 484 P HA -0.024 nan 4.420 nan 0.000 0.272 484 P C -0.466 176.732 177.300 -0.169 0.000 1.240 484 P CA -0.303 62.733 63.100 -0.106 0.000 0.791 484 P CB 0.717 32.358 31.700 -0.098 0.000 0.978 485 S N 0.204 115.832 115.700 -0.119 0.000 2.614 485 S HA 0.216 4.580 4.470 -0.178 0.000 0.265 485 S C 1.042 175.550 174.600 -0.153 0.000 1.303 485 S CA -0.332 57.790 58.200 -0.129 0.000 1.000 485 S CB -0.156 63.030 63.200 -0.023 0.000 0.935 485 S HN 0.311 nan 8.310 nan 0.000 0.551 486 F N 0.591 120.509 119.950 -0.053 0.000 2.293 486 F HA 0.039 4.458 4.527 -0.179 0.000 0.300 486 F C 2.742 178.528 175.800 -0.025 0.000 1.086 486 F CA 0.914 58.855 58.000 -0.098 0.000 1.375 486 F CB -0.595 38.323 39.000 -0.137 0.000 1.045 486 F HN 0.775 nan 8.300 nan 0.000 0.516 487 A N 0.304 123.227 122.820 0.172 0.000 1.883 487 A HA -0.234 3.980 4.320 -0.178 0.000 0.217 487 A C 2.055 179.724 177.584 0.141 0.000 1.186 487 A CA 1.978 54.104 52.037 0.147 0.000 0.624 487 A CB -0.712 18.347 19.000 0.099 0.000 0.822 487 A HN 0.420 nan 8.150 nan 0.000 0.444 488 E N -0.423 119.825 120.200 0.081 0.000 2.072 488 E HA -0.135 4.108 4.350 -0.178 0.000 0.191 488 E C 1.917 178.558 176.600 0.069 0.000 0.985 488 E CA 1.193 57.625 56.400 0.052 0.000 0.801 488 E CB -0.295 29.409 29.700 0.007 0.000 0.750 488 E HN 0.698 nan 8.360 nan 0.000 0.452 489 I N 0.599 121.219 120.570 0.082 0.000 2.179 489 I HA -0.304 3.759 4.170 -0.178 0.000 0.242 489 I C 2.603 178.883 176.117 0.272 0.000 1.088 489 I CA 1.554 62.950 61.300 0.159 0.000 1.357 489 I CB -0.318 37.729 38.000 0.078 0.000 1.051 489 I HN 0.177 nan 8.210 nan 0.000 0.409 490 H N 0.697 119.861 119.070 0.158 0.000 2.353 490 H HA -0.254 4.193 4.556 -0.182 0.000 0.300 490 H C 2.171 177.606 175.328 0.179 0.000 1.090 490 H CA 2.114 58.264 56.048 0.171 0.000 1.327 490 H CB -0.042 29.779 29.762 0.098 0.000 1.383 490 H HN 0.220 nan 8.280 nan 0.000 0.508 491 Q N 0.538 120.350 119.800 0.020 0.000 2.084 491 Q HA -0.078 4.155 4.340 -0.178 0.000 0.202 491 Q C 2.383 178.349 176.000 -0.057 0.000 0.978 491 Q CA 1.956 57.736 55.803 -0.038 0.000 0.844 491 Q CB -0.759 28.007 28.738 0.046 0.000 0.898 491 Q HN 0.567 nan 8.270 nan 0.000 0.426 492 A N -0.647 122.153 122.820 -0.034 0.000 1.877 492 A HA -0.130 4.084 4.320 -0.178 0.000 0.216 492 A C 1.920 179.403 177.584 -0.169 0.000 1.186 492 A CA 1.475 53.444 52.037 -0.113 0.000 0.620 492 A CB -0.938 17.964 19.000 -0.163 0.000 0.822 492 A HN 0.474 nan 8.150 nan 0.000 0.443 493 F N -0.229 119.704 119.950 -0.030 0.000 2.186 493 F HA -0.067 4.347 4.527 -0.189 0.000 0.299 493 F C 2.356 178.167 175.800 0.018 0.000 1.090 493 F CA 1.633 59.641 58.000 0.014 0.000 1.307 493 F CB -0.302 38.731 39.000 0.055 0.000 1.019 493 F HN 0.344 nan 8.300 nan 0.000 0.489 494 E N 0.085 120.303 120.200 0.031 0.000 2.085 494 E HA -0.177 4.067 4.350 -0.178 0.000 0.194 494 E C 2.023 178.699 176.600 0.127 0.000 0.994 494 E CA 2.184 58.626 56.400 0.069 0.000 0.801 494 E CB -0.558 29.067 29.700 -0.125 0.000 0.743 494 E HN 0.237 nan 8.360 nan 0.000 0.453 495 T N 0.420 114.994 114.554 0.033 0.000 2.708 495 T HA -0.140 4.103 4.350 -0.178 0.000 0.266 495 T C 1.861 176.570 174.700 0.014 0.000 1.037 495 T CA 1.747 63.854 62.100 0.011 0.000 1.146 495 T CB -0.232 68.621 68.868 -0.025 0.000 0.865 495 T HN 0.205 nan 8.240 nan 0.000 0.435 496 M N 0.014 119.620 119.600 0.011 0.000 2.159 496 M HA 0.016 4.390 4.480 -0.178 0.000 0.263 496 M C 2.101 178.463 176.300 0.103 0.000 1.063 496 M CA 1.534 56.843 55.300 0.016 0.000 1.110 496 M CB -0.466 32.105 32.600 -0.047 0.000 1.374 496 M HN 0.269 nan 8.290 nan 0.000 0.411 497 F N 1.259 121.247 119.950 0.064 0.000 2.134 497 F HA -0.255 3.955 4.527 -0.528 0.000 0.299 497 F C 2.544 178.374 175.800 0.049 0.000 1.097 497 F CA 1.379 59.435 58.000 0.093 0.000 1.264 497 F CB -0.069 39.027 39.000 0.161 0.000 1.001 497 F HN 0.076 nan 8.300 nan 0.000 0.479 498 Q N 0.798 120.465 119.800 -0.222 0.000 2.124 498 Q HA -0.206 4.027 4.340 -0.178 0.000 0.202 498 Q C 2.070 177.923 176.000 -0.244 0.000 0.977 498 Q CA 1.907 57.514 55.803 -0.326 0.000 0.850 498 Q CB -0.518 28.157 28.738 -0.107 0.000 0.901 498 Q HN 0.622 nan 8.270 nan 0.000 0.429 499 E N 0.218 120.336 120.200 -0.137 0.000 2.051 499 E HA -0.125 4.118 4.350 -0.178 0.000 0.192 499 E C 2.057 178.590 176.600 -0.112 0.000 0.991 499 E CA 1.208 57.548 56.400 -0.100 0.000 0.799 499 E CB -0.092 29.573 29.700 -0.059 0.000 0.748 499 E HN 0.150 nan 8.360 nan 0.000 0.449 500 S N 0.020 115.655 115.700 -0.109 0.000 2.382 500 S HA -0.150 4.213 4.470 -0.178 0.000 0.228 500 S C 2.077 176.590 174.600 -0.145 0.000 1.027 500 S CA 1.429 59.579 58.200 -0.083 0.000 0.991 500 S CB -0.119 63.080 63.200 -0.002 0.000 0.823 500 S HN 0.107 nan 8.310 nan 0.000 0.469 501 S N 1.210 116.725 115.700 -0.307 0.000 2.368 501 S HA 0.028 4.391 4.470 -0.178 0.000 0.225 501 S C 1.713 176.198 174.600 -0.191 0.000 1.030 501 S CA 1.315 59.316 58.200 -0.331 0.000 0.999 501 S CB -0.414 62.424 63.200 -0.604 0.000 0.844 501 S HN 0.532 nan 8.310 nan 0.000 0.459 502 I N 1.362 121.832 120.570 -0.168 0.000 2.163 502 I HA -0.207 3.856 4.170 -0.178 0.000 0.243 502 I C 2.392 178.464 176.117 -0.076 0.000 1.085 502 I CA 1.102 62.339 61.300 -0.105 0.000 1.347 502 I CB -0.432 37.515 38.000 -0.088 0.000 1.044 502 I HN 0.230 nan 8.210 nan 0.000 0.408 503 S N 0.015 115.673 115.700 -0.070 0.000 2.382 503 S HA -0.243 4.120 4.470 -0.178 0.000 0.228 503 S C 1.626 176.202 174.600 -0.041 0.000 1.027 503 S CA 1.748 59.920 58.200 -0.047 0.000 0.991 503 S CB -0.379 62.798 63.200 -0.038 0.000 0.823 503 S HN 0.492 nan 8.310 nan 0.000 0.469 504 D N 1.015 121.386 120.400 -0.049 0.000 2.117 504 D HA -0.108 4.425 4.640 -0.178 0.000 0.198 504 D C 2.029 178.309 176.300 -0.032 0.000 0.982 504 D CA 0.984 54.964 54.000 -0.034 0.000 0.828 504 D CB 0.003 40.782 40.800 -0.034 0.000 0.967 504 D HN 0.158 nan 8.370 nan 0.000 0.464 505 E N -0.041 120.131 120.200 -0.047 0.000 2.110 505 E HA -0.104 4.140 4.350 -0.178 0.000 0.193 505 E C 2.406 178.990 176.600 -0.027 0.000 0.988 505 E CA 0.448 56.826 56.400 -0.037 0.000 0.804 505 E CB -0.257 29.414 29.700 -0.049 0.000 0.745 505 E HN 0.270 nan 8.360 nan 0.000 0.458 506 V N 1.402 121.298 119.914 -0.030 0.000 2.358 506 V HA -0.220 3.793 4.120 -0.178 0.000 0.246 506 V C 2.170 178.254 176.094 -0.017 0.000 1.047 506 V CA 1.731 64.017 62.300 -0.023 0.000 1.035 506 V CB -0.428 31.380 31.823 -0.024 0.000 0.658 506 V HN 0.218 nan 8.190 nan 0.000 0.452 507 E N -0.141 120.050 120.200 -0.016 0.000 2.110 507 E HA -0.221 4.022 4.350 -0.178 0.000 0.193 507 E C 2.297 178.893 176.600 -0.007 0.000 0.988 507 E CA 1.118 57.511 56.400 -0.011 0.000 0.804 507 E CB -0.101 29.593 29.700 -0.010 0.000 0.745 507 E HN 0.547 nan 8.360 nan 0.000 0.458 508 K N 0.477 120.873 120.400 -0.007 0.000 2.057 508 K HA -0.191 4.022 4.320 -0.178 0.000 0.206 508 K C 2.156 178.754 176.600 -0.003 0.000 1.050 508 K CA 1.321 57.607 56.287 -0.002 0.000 0.935 508 K CB 0.008 32.507 32.500 -0.001 0.000 0.715 508 K HN -0.036 nan 8.250 nan 0.000 0.439 509 E N 1.340 121.536 120.200 -0.007 0.000 2.072 509 E HA -0.105 4.138 4.350 -0.178 0.000 0.191 509 E C 0.011 176.608 176.600 -0.005 0.000 0.985 509 E CA 0.739 57.136 56.400 -0.006 0.000 0.801 509 E CB -0.121 29.573 29.700 -0.009 0.000 0.750 509 E HN 0.127 nan 8.360 nan 0.000 0.452 510 L N 1.704 122.923 121.223 -0.006 0.000 2.597 510 L HA 0.240 4.473 4.340 -0.178 0.000 0.271 510 L C 1.032 177.900 176.870 -0.003 0.000 1.157 510 L CA 0.233 55.070 54.840 -0.005 0.000 0.928 510 L CB -0.569 41.487 42.059 -0.006 0.000 1.216 510 L HN 0.436 nan 8.230 nan 0.000 0.481 511 G N 0.000 108.799 108.800 -0.002 0.000 5.446 511 G HA2 0.000 3.853 3.960 -0.178 0.000 0.244 511 G HA3 0.000 3.853 3.960 -0.178 0.000 0.244 511 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 511 G HN 0.000 nan 8.290 nan 0.000 0.925