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 3oy3_1_A DATA FIRST_RESID 228 DATA SEQUENCE GSPNYDKWEM ERTDITMKHK LGGGQYGEVY EGVWKKYSLT VAVKTLKEDT DATA SEQUENCE MEVEEFLKEA AVMKEIKHPN LVQLLGVCTR EPPFYIIIEF 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 3.953 3.960 -0.012 0.000 0.244 228 G C 0.000 174.854 174.900 -0.077 0.000 0.946 228 G CA 0.000 44.982 45.100 -0.197 0.000 0.502 229 S N -0.784 114.904 115.700 -0.019 0.000 2.680 229 S HA 0.382 4.845 4.470 -0.012 0.000 0.284 229 S C -2.438 172.204 174.600 0.070 0.000 1.055 229 S CA -0.570 57.645 58.200 0.027 0.000 0.849 229 S CB 1.654 64.877 63.200 0.039 0.000 1.068 229 S HN -0.072 nan 8.310 nan 0.000 0.453 230 P HA 0.038 nan 4.420 nan 0.000 0.219 230 P C 0.422 177.766 177.300 0.074 0.000 1.146 230 P CA 1.175 64.309 63.100 0.057 0.000 0.808 230 P CB 0.043 31.765 31.700 0.038 0.000 0.779 231 N N -2.725 116.027 118.700 0.086 0.000 2.214 231 N HA 0.055 4.788 4.740 -0.012 0.000 0.214 231 N C -0.337 175.229 175.510 0.092 0.000 1.132 231 N CA -0.453 52.639 53.050 0.070 0.000 0.856 231 N CB -0.092 38.426 38.487 0.051 0.000 1.020 231 N HN 0.043 nan 8.380 nan 0.000 0.509 232 Y N 1.370 121.676 120.300 0.010 0.000 2.442 232 Y HA 0.187 4.730 4.550 -0.010 0.000 0.330 232 Y C -0.494 175.412 175.900 0.011 0.000 1.129 232 Y CA -0.099 58.007 58.100 0.009 0.000 1.365 232 Y CB 0.476 38.938 38.460 0.003 0.000 1.233 232 Y HN 0.011 nan 8.280 nan 0.000 0.529 233 D N 5.951 125.909 120.400 -0.737 0.000 2.686 233 D HA 0.113 4.746 4.640 -0.012 0.000 0.249 233 D C 0.150 175.930 176.300 -0.867 0.000 1.260 233 D CA -0.570 53.065 54.000 -0.609 0.000 0.910 233 D CB 1.354 42.017 40.800 -0.228 0.000 1.323 233 D HN 0.813 nan 8.370 nan 0.000 0.561 234 K N 1.919 121.801 120.400 -0.864 0.000 2.360 234 K HA -0.102 4.211 4.320 -0.012 0.000 0.201 234 K C 0.911 177.246 176.600 -0.440 0.000 1.046 234 K CA 0.827 56.753 56.287 -0.602 0.000 0.940 234 K CB 0.026 32.301 32.500 -0.376 0.000 0.748 234 K HN 0.396 nan 8.250 nan 0.000 0.465 235 W N 1.556 122.736 121.300 -0.201 0.000 2.996 235 W HA 0.180 4.837 4.660 -0.005 0.000 0.270 235 W C 0.178 176.616 176.519 -0.134 0.000 1.280 235 W CA -0.736 56.529 57.345 -0.134 0.000 1.549 235 W CB 0.648 30.035 29.460 -0.121 0.000 1.079 235 W HN -0.109 nan 8.180 nan 0.000 0.629 236 E N 1.152 121.371 120.200 0.033 0.000 2.316 236 E HA 0.221 4.564 4.350 -0.012 0.000 0.275 236 E C -0.058 176.546 176.600 0.007 0.000 1.029 236 E CA 0.403 56.803 56.400 0.001 0.000 0.871 236 E CB 1.019 30.689 29.700 -0.050 0.000 1.022 236 E HN 0.077 nan 8.360 nan 0.000 0.418 237 M N 1.221 120.828 119.600 0.012 0.000 2.777 237 M HA 0.249 4.722 4.480 -0.012 0.000 0.307 237 M C -0.056 176.259 176.300 0.026 0.000 1.228 237 M CA -1.018 54.298 55.300 0.026 0.000 0.871 237 M CB 1.443 34.023 32.600 -0.032 0.000 1.721 237 M HN 0.162 nan 8.290 nan 0.000 0.487 238 E N 0.623 120.860 120.200 0.062 0.000 2.130 238 E HA 0.205 4.548 4.350 -0.012 0.000 0.284 238 E C 0.536 177.162 176.600 0.043 0.000 1.018 238 E CA 0.214 56.642 56.400 0.046 0.000 0.817 238 E CB 0.665 30.411 29.700 0.076 0.000 1.078 238 E HN 0.410 nan 8.360 nan 0.000 0.396 239 R N 1.436 121.917 120.500 -0.032 0.000 2.140 239 R HA -0.207 4.126 4.340 -0.012 0.000 0.250 239 R C 1.563 177.918 176.300 0.091 0.000 1.150 239 R CA 2.213 58.283 56.100 -0.049 0.000 0.966 239 R CB -0.396 29.744 30.300 -0.266 0.000 0.869 239 R HN 0.654 nan 8.270 nan 0.000 0.445 240 T N -1.806 112.787 114.554 0.065 0.000 3.163 240 T HA -0.031 4.312 4.350 -0.012 0.000 0.260 240 T C 0.985 175.760 174.700 0.124 0.000 1.156 240 T CA 0.760 62.912 62.100 0.087 0.000 1.072 240 T CB -0.008 68.894 68.868 0.057 0.000 0.937 240 T HN 0.099 nan 8.240 nan 0.000 0.528 241 D N 1.187 121.684 120.400 0.160 0.000 2.264 241 D HA 0.119 4.752 4.640 -0.012 0.000 0.208 241 D C 0.588 177.051 176.300 0.272 0.000 0.966 241 D CA 0.594 54.741 54.000 0.246 0.000 0.864 241 D CB 0.097 41.107 40.800 0.351 0.000 0.933 241 D HN 0.505 nan 8.370 nan 0.000 0.499 242 I N 0.836 121.531 120.570 0.208 0.000 2.354 242 I HA 0.087 4.250 4.170 -0.012 0.000 0.292 242 I C 0.109 176.305 176.117 0.133 0.000 0.989 242 I CA -0.339 61.069 61.300 0.180 0.000 1.188 242 I CB 1.927 40.012 38.000 0.141 0.000 1.342 242 I HN -0.367 nan 8.210 nan 0.000 0.457 243 T N 7.280 121.897 114.554 0.105 0.000 2.794 243 T HA 0.357 4.700 4.350 -0.012 0.000 0.296 243 T C 0.148 174.864 174.700 0.027 0.000 0.949 243 T CA -0.392 61.746 62.100 0.064 0.000 1.101 243 T CB 0.392 69.293 68.868 0.056 0.000 0.905 243 T HN 0.273 nan 8.240 nan 0.000 0.516 244 M N 3.833 123.434 119.600 0.001 0.000 2.264 244 M HA 0.443 4.916 4.480 -0.012 0.000 0.352 244 M C 0.440 176.727 176.300 -0.021 0.000 1.173 244 M CA -0.346 54.922 55.300 -0.053 0.000 1.075 244 M CB 1.539 34.059 32.600 -0.132 0.000 1.621 244 M HN 0.582 nan 8.290 nan 0.000 0.457 245 K N 0.950 121.346 120.400 -0.006 0.000 2.041 245 K HA 0.395 4.708 4.320 -0.012 0.000 0.277 245 K C -0.300 176.373 176.600 0.122 0.000 0.965 245 K CA -0.731 55.586 56.287 0.051 0.000 1.138 245 K CB 0.264 32.788 32.500 0.040 0.000 3.194 245 K HN 0.758 nan 8.250 nan 0.000 1.085 246 H N 0.757 119.906 119.070 0.131 0.000 2.615 246 H HA 0.235 4.784 4.556 -0.011 0.000 0.363 246 H C -0.349 175.085 175.328 0.177 0.000 1.148 246 H CA -0.757 55.385 56.048 0.157 0.000 1.401 246 H CB 0.666 30.466 29.762 0.065 0.000 1.461 246 H HN 0.186 nan 8.280 nan 0.000 0.588 247 K N 2.513 122.976 120.400 0.104 0.000 2.448 247 K HA 0.075 4.388 4.320 -0.012 0.000 0.278 247 K C -0.773 175.747 176.600 -0.134 0.000 1.009 247 K CA -0.197 55.863 56.287 -0.378 0.000 0.995 247 K CB 0.338 32.602 32.500 -0.393 0.000 0.917 247 K HN 0.576 nan 8.250 nan 0.000 0.481 248 L N 2.838 123.930 121.223 -0.218 0.000 2.334 248 L HA 0.309 4.642 4.340 -0.012 0.000 0.277 248 L C 1.176 177.969 176.870 -0.129 0.000 1.075 248 L CA 0.084 54.869 54.840 -0.092 0.000 0.804 248 L CB 1.465 43.463 42.059 -0.101 0.000 1.174 248 L HN 1.063 nan 8.230 nan 0.000 0.438 249 G N 1.509 110.244 108.800 -0.109 0.000 2.160 249 G HA2 -0.163 3.789 3.960 -0.012 0.000 0.251 249 G HA3 -0.163 3.789 3.960 -0.012 0.000 0.251 249 G C 0.884 175.783 174.900 -0.001 0.000 1.008 249 G CA 0.441 45.468 45.100 -0.122 0.000 0.724 249 G HN 1.400 nan 8.290 nan 0.000 0.514 250 G N -1.243 107.552 108.800 -0.007 0.000 2.233 250 G HA2 0.214 4.167 3.960 -0.012 0.000 0.270 250 G HA3 0.214 4.167 3.960 -0.012 0.000 0.270 250 G C 1.904 176.812 174.900 0.014 0.000 1.011 250 G CA 1.056 46.163 45.100 0.011 0.000 0.762 250 G HN 2.642 nan 8.290 nan 0.000 0.511 251 G N -1.982 106.817 108.800 -0.001 0.000 2.241 251 G HA2 -0.307 3.646 3.960 -0.012 0.000 0.244 251 G HA3 -0.307 3.646 3.960 -0.012 0.000 0.244 251 G C 1.069 175.978 174.900 0.014 0.000 0.998 251 G CA 1.112 46.210 45.100 -0.003 0.000 0.621 251 G HN 0.801 nan 8.290 nan 0.000 0.519 252 Q N -0.751 119.086 119.800 0.062 0.000 2.437 252 Q HA 0.082 4.415 4.340 -0.012 0.000 0.210 252 Q C 1.156 177.099 176.000 -0.095 0.000 0.972 252 Q CA 1.038 56.863 55.803 0.036 0.000 0.903 252 Q CB -0.019 28.794 28.738 0.125 0.000 0.967 252 Q HN 0.750 nan 8.270 nan 0.000 0.486 253 Y N -0.658 119.555 120.300 -0.146 0.000 2.636 253 Y HA 0.336 4.881 4.550 -0.009 0.000 0.260 253 Y C 1.314 177.160 175.900 -0.090 0.000 1.177 253 Y CA 0.227 58.210 58.100 -0.195 0.000 1.209 253 Y CB 0.494 38.695 38.460 -0.432 0.000 1.166 253 Y HN 0.149 nan 8.280 nan 0.000 0.531 254 G N 0.527 109.331 108.800 0.007 0.000 2.553 254 G HA2 -0.244 3.708 3.960 -0.012 0.000 0.242 254 G HA3 -0.244 3.708 3.960 -0.012 0.000 0.242 254 G C -0.216 174.686 174.900 0.003 0.000 1.277 254 G CA -0.596 44.514 45.100 0.016 0.000 0.910 254 G HN 0.101 nan 8.290 nan 0.000 0.576 255 E N 1.085 121.320 120.200 0.059 0.000 2.110 255 E HA 0.360 4.703 4.350 -0.012 0.000 0.300 255 E C 0.585 177.238 176.600 0.088 0.000 1.278 255 E CA 0.421 56.871 56.400 0.084 0.000 1.365 255 E CB 0.128 29.958 29.700 0.215 0.000 1.283 255 E HN 1.228 nan 8.360 nan 0.000 0.490 256 V N -0.666 119.170 119.914 -0.130 0.000 2.448 256 V HA 0.557 4.670 4.120 -0.012 0.000 0.295 256 V C -0.754 175.147 176.094 -0.322 0.000 1.025 256 V CA -0.944 61.326 62.300 -0.051 0.000 0.859 256 V CB 0.727 32.590 31.823 0.066 0.000 0.988 256 V HN 0.099 nan 8.190 nan 0.000 0.431 257 Y N 1.483 121.763 120.300 -0.033 0.000 2.509 257 Y HA 0.572 5.115 4.550 -0.013 0.000 0.341 257 Y C 0.529 176.355 175.900 -0.122 0.000 1.038 257 Y CA -0.737 57.303 58.100 -0.100 0.000 1.089 257 Y CB 1.720 40.109 38.460 -0.118 0.000 1.241 257 Y HN 0.854 nan 8.280 nan 0.000 0.468 258 E N 0.854 120.974 120.200 -0.133 0.000 2.373 258 E HA 0.516 4.859 4.350 -0.012 0.000 0.267 258 E C -0.270 176.274 176.600 -0.094 0.000 1.032 258 E CA -0.056 56.250 56.400 -0.156 0.000 0.889 258 E CB 0.618 30.022 29.700 -0.494 0.000 0.984 258 E HN 0.876 nan 8.360 nan 0.000 0.425 259 G N 1.263 110.034 108.800 -0.047 0.000 2.727 259 G HA2 0.529 4.482 3.960 -0.012 0.000 0.289 259 G HA3 0.529 4.482 3.960 -0.012 0.000 0.289 259 G C -1.565 173.342 174.900 0.013 0.000 1.418 259 G CA -0.546 44.540 45.100 -0.024 0.000 0.818 259 G HN 0.467 nan 8.290 nan 0.000 0.486 260 V N 0.120 120.072 119.914 0.062 0.000 2.623 260 V HA 0.407 4.520 4.120 -0.012 0.000 0.304 260 V C -1.350 174.887 176.094 0.238 0.000 1.054 260 V CA -0.691 61.682 62.300 0.121 0.000 0.882 260 V CB 2.096 33.964 31.823 0.075 0.000 1.002 260 V HN 0.731 nan 8.190 nan 0.000 0.424 261 W N 5.562 126.910 121.300 0.080 0.000 2.422 261 W HA 0.394 5.049 4.660 -0.010 0.000 0.349 261 W C 1.055 177.645 176.519 0.119 0.000 1.062 261 W CA -1.220 56.203 57.345 0.129 0.000 1.497 261 W CB 0.425 29.991 29.460 0.177 0.000 1.407 261 W HN 0.689 nan 8.180 nan 0.000 0.393 262 K N 2.967 123.540 120.400 0.287 0.000 2.044 262 K HA -0.284 4.029 4.320 -0.012 0.000 0.210 262 K C 2.004 178.575 176.600 -0.048 0.000 1.049 262 K CA 2.041 58.387 56.287 0.099 0.000 0.927 262 K CB 0.039 32.591 32.500 0.086 0.000 0.713 262 K HN 0.320 nan 8.250 nan 0.000 0.443 263 K N 0.055 120.369 120.400 -0.143 0.000 2.103 263 K HA -0.177 4.136 4.320 -0.012 0.000 0.207 263 K C 1.016 177.189 176.600 -0.712 0.000 1.048 263 K CA 1.554 57.571 56.287 -0.449 0.000 0.930 263 K CB 0.024 32.176 32.500 -0.581 0.000 0.716 263 K HN 0.203 nan 8.250 nan 0.000 0.444 264 Y N 0.147 120.167 120.300 -0.466 0.000 2.555 264 Y HA 0.224 4.768 4.550 -0.011 0.000 0.259 264 Y C 0.324 176.092 175.900 -0.220 0.000 1.179 264 Y CA -0.194 57.634 58.100 -0.453 0.000 1.230 264 Y CB 0.741 38.690 38.460 -0.850 0.000 1.146 264 Y HN -0.070 nan 8.280 nan 0.000 0.526 265 S N 0.982 116.654 115.700 -0.047 0.000 3.581 265 S HA -0.225 4.237 4.470 -0.012 0.000 0.354 265 S C -0.384 174.252 174.600 0.060 0.000 1.059 265 S CA 0.444 58.648 58.200 0.006 0.000 1.060 265 S CB -1.514 61.676 63.200 -0.018 0.000 0.908 265 S HN 0.361 nan 8.310 nan 0.000 0.475 266 L N 1.916 123.217 121.223 0.130 0.000 2.305 266 L HA 0.493 4.826 4.340 -0.012 0.000 0.284 266 L C 0.252 177.236 176.870 0.189 0.000 1.013 266 L CA 0.101 55.046 54.840 0.176 0.000 0.819 266 L CB 1.494 43.714 42.059 0.270 0.000 1.227 266 L HN 0.130 nan 8.230 nan 0.000 0.417 267 T N 4.810 119.432 114.554 0.114 0.000 2.853 267 T HA 0.459 4.802 4.350 -0.012 0.000 0.298 267 T C 0.089 174.885 174.700 0.161 0.000 0.978 267 T CA -0.060 62.075 62.100 0.058 0.000 1.152 267 T CB 0.497 69.312 68.868 -0.089 0.000 0.914 267 T HN 0.540 nan 8.240 nan 0.000 0.539 268 V N -0.057 119.947 119.914 0.151 0.000 3.158 268 V HA 1.031 5.143 4.120 -0.012 0.000 0.315 268 V C -0.371 175.854 176.094 0.218 0.000 1.148 268 V CA -1.630 60.785 62.300 0.191 0.000 1.042 268 V CB 1.646 33.542 31.823 0.123 0.000 1.101 268 V HN 0.990 nan 8.190 nan 0.000 0.448 269 A N 0.605 123.537 122.820 0.187 0.000 2.350 269 A HA 0.904 5.216 4.320 -0.012 0.000 0.324 269 A C -0.891 176.731 177.584 0.065 0.000 1.118 269 A CA -0.697 51.437 52.037 0.162 0.000 0.783 269 A CB 1.758 20.847 19.000 0.148 0.000 1.236 269 A HN 1.403 nan 8.150 nan 0.000 0.457 270 V N 2.278 122.220 119.914 0.046 0.000 2.525 270 V HA 0.388 4.501 4.120 -0.012 0.000 0.299 270 V C -0.114 176.026 176.094 0.076 0.000 1.034 270 V CA -0.702 61.584 62.300 -0.023 0.000 0.863 270 V CB 1.654 33.337 31.823 -0.234 0.000 0.999 270 V HN 0.949 nan 8.190 nan 0.000 0.423 271 K N 3.264 123.736 120.400 0.121 0.000 2.183 271 K HA 0.704 5.017 4.320 -0.012 0.000 0.274 271 K C -0.096 176.749 176.600 0.408 0.000 1.009 271 K CA -0.189 56.248 56.287 0.250 0.000 0.888 271 K CB 1.328 33.950 32.500 0.204 0.000 1.078 271 K HN 0.907 nan 8.250 nan 0.000 0.459 272 T N 1.060 115.841 114.554 0.379 0.000 2.916 272 T HA 0.299 4.642 4.350 -0.012 0.000 0.292 272 T C 0.260 175.015 174.700 0.092 0.000 1.055 272 T CA -0.983 61.288 62.100 0.285 0.000 1.009 272 T CB 1.470 70.453 68.868 0.191 0.000 1.118 272 T HN 0.492 nan 8.240 nan 0.000 0.497 273 L N 0.947 122.002 121.223 -0.280 0.000 2.262 273 L HA 0.529 4.861 4.340 -0.012 0.000 0.197 273 L C 0.675 177.424 176.870 -0.203 0.000 1.073 273 L CA 1.202 55.824 54.840 -0.362 0.000 0.800 273 L CB -0.684 40.938 42.059 -0.729 0.000 0.987 273 L HN 1.073 nan 8.230 nan 0.000 0.470 274 K N 0.908 121.169 120.400 -0.233 0.000 4.657 274 K HA -0.155 4.157 4.320 -0.012 0.000 0.907 274 K C -0.065 176.409 176.600 -0.209 0.000 1.527 274 K CA 0.439 56.634 56.287 -0.152 0.000 1.438 274 K CB -0.545 31.918 32.500 -0.062 0.000 2.735 274 K HN 0.510 nan 8.250 nan 0.000 0.233 275 E N 1.382 121.419 120.200 -0.272 0.000 3.422 275 E HA -0.288 4.055 4.350 -0.012 0.000 0.426 275 E C -0.039 176.342 176.600 -0.365 0.000 1.588 275 E CA 1.714 57.928 56.400 -0.310 0.000 1.437 275 E CB -0.654 28.933 29.700 -0.189 0.000 1.496 275 E HN 0.790 nan 8.360 nan 0.000 0.445 276 D N 1.477 121.730 120.400 -0.245 0.000 3.060 276 D HA 0.197 4.829 4.640 -0.012 0.000 0.326 276 D C -0.987 175.235 176.300 -0.129 0.000 1.253 276 D CA 1.101 55.004 54.000 -0.162 0.000 0.737 276 D CB -0.131 40.600 40.800 -0.115 0.000 1.260 276 D HN 0.670 nan 8.370 nan 0.000 0.542 277 T N -1.649 112.819 114.554 -0.144 0.000 0.541 277 T HA -0.275 4.068 4.350 -0.012 0.000 0.774 277 T C 0.811 175.467 174.700 -0.073 0.000 0.992 277 T CA 0.478 62.520 62.100 -0.096 0.000 4.077 277 T CB -0.188 68.640 68.868 -0.066 0.000 2.303 277 T HN 0.229 nan 8.240 nan 0.000 0.398 278 M N -0.498 119.074 119.600 -0.046 0.000 2.989 278 M HA -0.148 4.325 4.480 -0.012 0.000 0.205 278 M C 1.102 177.397 176.300 -0.008 0.000 0.597 278 M CA 2.408 57.694 55.300 -0.023 0.000 0.785 278 M CB -2.094 30.491 32.600 -0.026 0.000 2.805 278 M HN 0.990 nan 8.290 nan 0.000 0.290 279 E N 0.047 120.241 120.200 -0.009 0.000 2.463 279 E HA 0.225 4.568 4.350 -0.012 0.000 0.193 279 E C 1.585 178.232 176.600 0.078 0.000 1.041 279 E CA 0.247 56.663 56.400 0.027 0.000 0.879 279 E CB 0.514 30.229 29.700 0.025 0.000 0.997 279 E HN 0.412 nan 8.360 nan 0.000 0.478 280 V N 1.323 121.277 119.914 0.066 0.000 2.343 280 V HA -0.287 3.826 4.120 -0.012 0.000 0.247 280 V C 2.360 178.572 176.094 0.197 0.000 1.051 280 V CA 2.095 64.491 62.300 0.160 0.000 1.036 280 V CB -0.344 31.562 31.823 0.138 0.000 0.654 280 V HN 0.343 nan 8.190 nan 0.000 0.451 281 E N 0.042 120.306 120.200 0.108 0.000 2.038 281 E HA -0.266 4.077 4.350 -0.012 0.000 0.195 281 E C 2.241 178.878 176.600 0.061 0.000 1.000 281 E CA 1.532 57.974 56.400 0.070 0.000 0.803 281 E CB -0.081 29.636 29.700 0.029 0.000 0.750 281 E HN 0.549 nan 8.360 nan 0.000 0.448 282 E N -0.147 120.089 120.200 0.061 0.000 2.153 282 E HA -0.169 4.174 4.350 -0.012 0.000 0.194 282 E C 1.831 178.462 176.600 0.052 0.000 0.988 282 E CA 0.612 57.026 56.400 0.023 0.000 0.811 282 E CB -0.298 29.406 29.700 0.007 0.000 0.746 282 E HN 0.337 nan 8.360 nan 0.000 0.466 283 F N 1.226 121.172 119.950 -0.006 0.000 2.102 283 F HA -0.163 4.356 4.527 -0.013 0.000 0.298 283 F C 2.224 177.989 175.800 -0.058 0.000 1.105 283 F CA 1.135 59.139 58.000 0.006 0.000 1.239 283 F CB -0.113 38.964 39.000 0.129 0.000 0.991 283 F HN -0.064 nan 8.300 nan 0.000 0.474 284 L N -0.127 121.185 121.223 0.147 0.000 2.093 284 L HA -0.230 4.103 4.340 -0.012 0.000 0.208 284 L C 2.490 179.286 176.870 -0.124 0.000 1.085 284 L CA 1.465 56.287 54.840 -0.031 0.000 0.755 284 L CB -0.718 41.328 42.059 -0.022 0.000 0.904 284 L HN 0.092 nan 8.230 nan 0.000 0.435 285 K N 0.506 120.843 120.400 -0.105 0.000 2.026 285 K HA -0.263 4.050 4.320 -0.012 0.000 0.208 285 K C 2.073 178.534 176.600 -0.231 0.000 1.048 285 K CA 1.766 57.960 56.287 -0.154 0.000 0.929 285 K CB -0.002 32.422 32.500 -0.127 0.000 0.713 285 K HN 0.262 nan 8.250 nan 0.000 0.439 286 E N -0.090 119.954 120.200 -0.261 0.000 2.058 286 E HA -0.229 4.114 4.350 -0.012 0.000 0.194 286 E C 1.756 178.125 176.600 -0.385 0.000 0.997 286 E CA 1.283 57.477 56.400 -0.344 0.000 0.801 286 E CB -0.150 29.308 29.700 -0.404 0.000 0.746 286 E HN 0.411 nan 8.360 nan 0.000 0.450 287 A N 1.142 123.719 122.820 -0.405 0.000 1.902 287 A HA -0.099 4.214 4.320 -0.012 0.000 0.217 287 A C 2.425 179.775 177.584 -0.390 0.000 1.181 287 A CA 1.885 53.673 52.037 -0.415 0.000 0.623 287 A CB -0.891 17.887 19.000 -0.370 0.000 0.818 287 A HN 0.438 nan 8.150 nan 0.000 0.443 288 A N -0.521 122.115 122.820 -0.307 0.000 1.883 288 A HA -0.044 4.269 4.320 -0.012 0.000 0.217 288 A C 2.253 179.670 177.584 -0.278 0.000 1.186 288 A CA 1.907 53.786 52.037 -0.264 0.000 0.624 288 A CB -1.075 17.812 19.000 -0.189 0.000 0.822 288 A HN 0.405 nan 8.150 nan 0.000 0.444 289 V N -0.009 119.719 119.914 -0.310 0.000 2.255 289 V HA -0.358 3.755 4.120 -0.012 0.000 0.247 289 V C 2.670 178.582 176.094 -0.304 0.000 1.051 289 V CA 2.443 64.526 62.300 -0.362 0.000 1.018 289 V CB -0.717 30.842 31.823 -0.440 0.000 0.641 289 V HN 0.600 nan 8.190 nan 0.000 0.445 290 M N -0.735 118.662 119.600 -0.337 0.000 2.202 290 M HA -0.209 4.264 4.480 -0.012 0.000 0.262 290 M C 2.095 178.175 176.300 -0.367 0.000 1.063 290 M CA 1.667 56.773 55.300 -0.323 0.000 1.097 290 M CB -0.515 31.861 32.600 -0.372 0.000 1.382 290 M HN 0.262 nan 8.290 nan 0.000 0.413 291 K N 0.000 120.100 120.400 -0.501 0.000 2.360 291 K HA -0.123 4.189 4.320 -0.012 0.000 0.201 291 K C 1.280 177.823 176.600 -0.096 0.000 1.046 291 K CA 0.701 56.640 56.287 -0.581 0.000 0.945 291 K CB -0.024 32.078 32.500 -0.662 0.000 0.750 291 K HN 0.276 nan 8.250 nan 0.000 0.464 292 E N 0.122 120.309 120.200 -0.022 0.000 2.474 292 E HA 0.135 4.477 4.350 -0.012 0.000 0.195 292 E C 0.153 176.904 176.600 0.253 0.000 1.039 292 E CA 0.250 56.743 56.400 0.155 0.000 0.881 292 E CB 0.444 30.296 29.700 0.253 0.000 0.970 292 E HN 0.270 nan 8.360 nan 0.000 0.486 293 I N 1.533 122.211 120.570 0.180 0.000 2.354 293 I HA 0.241 4.404 4.170 -0.012 0.000 0.286 293 I C -0.127 176.050 176.117 0.099 0.000 1.007 293 I CA -0.527 60.918 61.300 0.241 0.000 1.167 293 I CB 1.028 39.122 38.000 0.157 0.000 1.320 293 I HN -0.284 nan 8.210 nan 0.000 0.458 294 K N 6.510 126.947 120.400 0.062 0.000 2.668 294 K HA 0.437 4.750 4.320 -0.012 0.000 0.246 294 K C -1.481 174.961 176.600 -0.263 0.000 0.976 294 K CA -0.549 55.714 56.287 -0.039 0.000 0.902 294 K CB 0.948 33.492 32.500 0.073 0.000 1.172 294 K HN 0.621 nan 8.250 nan 0.000 0.452 295 H N 4.372 123.191 119.070 -0.417 0.000 3.112 295 H HA 0.203 4.753 4.556 -0.009 0.000 0.347 295 H C -2.480 172.684 175.328 -0.273 0.000 1.188 295 H CA -1.419 54.328 56.048 -0.501 0.000 1.240 295 H CB 2.312 31.477 29.762 -0.995 0.000 1.920 295 H HN 0.364 nan 8.280 nan 0.000 0.535 296 P HA -0.051 nan 4.420 nan 0.000 0.220 296 P C 0.056 177.332 177.300 -0.039 0.000 1.148 296 P CA 1.181 64.158 63.100 -0.205 0.000 0.803 296 P CB 0.376 31.927 31.700 -0.248 0.000 0.782 297 N N -1.112 117.692 118.700 0.174 0.000 2.273 297 N HA 0.228 4.961 4.740 -0.012 0.000 0.231 297 N C -0.102 175.406 175.510 -0.003 0.000 1.134 297 N CA -0.065 53.028 53.050 0.072 0.000 0.856 297 N CB 0.156 38.672 38.487 0.048 0.000 1.068 297 N HN 0.105 nan 8.380 nan 0.000 0.510 298 L N 0.562 121.782 121.223 -0.005 0.000 2.354 298 L HA 0.521 4.854 4.340 -0.012 0.000 0.269 298 L C 0.106 176.933 176.870 -0.071 0.000 1.005 298 L CA -1.528 53.267 54.840 -0.075 0.000 0.819 298 L CB 1.851 43.834 42.059 -0.126 0.000 1.311 298 L HN -0.099 nan 8.230 nan 0.000 0.423 299 V N 0.035 119.896 119.914 -0.088 0.000 2.872 299 V HA 0.142 4.254 4.120 -0.012 0.000 0.307 299 V C -0.230 175.815 176.094 -0.082 0.000 1.072 299 V CA -0.297 61.949 62.300 -0.089 0.000 1.148 299 V CB 0.735 32.479 31.823 -0.133 0.000 0.954 299 V HN 0.939 nan 8.190 nan 0.000 0.490 300 Q N 2.901 122.669 119.800 -0.054 0.000 2.327 300 Q HA 0.511 4.844 4.340 -0.012 0.000 0.270 300 Q C -0.898 175.091 176.000 -0.017 0.000 1.022 300 Q CA -1.026 54.761 55.803 -0.025 0.000 0.773 300 Q CB 1.753 30.497 28.738 0.009 0.000 1.251 300 Q HN 0.932 nan 8.270 nan 0.000 0.457 301 L N 4.753 125.942 121.223 -0.057 0.000 2.499 301 L HA -0.000 4.333 4.340 -0.012 0.000 0.273 301 L C -0.172 176.767 176.870 0.116 0.000 1.195 301 L CA 0.964 55.747 54.840 -0.095 0.000 0.882 301 L CB 0.474 42.305 42.059 -0.379 0.000 1.133 301 L HN 0.928 nan 8.230 nan 0.000 0.483 302 L N 4.252 125.516 121.223 0.068 0.000 2.470 302 L HA 0.460 4.793 4.340 -0.012 0.000 0.219 302 L C 0.938 177.858 176.870 0.082 0.000 1.071 302 L CA 0.412 55.299 54.840 0.079 0.000 0.850 302 L CB -0.104 41.900 42.059 -0.092 0.000 1.040 302 L HN 0.845 nan 8.230 nan 0.000 0.475 303 G N -0.314 108.517 108.800 0.052 0.000 2.368 303 G HA2 0.440 4.393 3.960 -0.012 0.000 0.293 303 G HA3 0.440 4.393 3.960 -0.012 0.000 0.293 303 G C -1.826 173.079 174.900 0.008 0.000 1.467 303 G CA 0.013 45.165 45.100 0.086 0.000 0.804 303 G HN -0.127 nan 8.290 nan 0.000 0.535 304 V N -3.425 116.512 119.914 0.037 0.000 3.160 304 V HA 0.873 4.986 4.120 -0.012 0.000 0.310 304 V C -0.532 175.582 176.094 0.034 0.000 1.181 304 V CA -1.173 61.139 62.300 0.021 0.000 1.047 304 V CB 1.636 33.424 31.823 -0.059 0.000 1.068 304 V HN 1.320 nan 8.190 nan 0.000 0.441 305 C N 1.899 121.235 119.300 0.059 0.000 2.356 305 C HA 0.741 5.194 4.460 -0.012 0.000 0.324 305 C C 0.907 175.865 174.990 -0.054 0.000 1.167 305 C CA 0.336 59.339 59.018 -0.026 0.000 1.420 305 C CB -0.008 27.642 27.740 -0.151 0.000 2.036 305 C HN 1.128 nan 8.230 nan 0.000 0.435 306 T N -1.421 113.022 114.554 -0.184 0.000 3.337 306 T HA 0.190 4.532 4.350 -0.012 0.000 0.299 306 T C 0.968 175.449 174.700 -0.365 0.000 0.998 306 T CA -0.315 61.439 62.100 -0.577 0.000 0.948 306 T CB -0.131 68.376 68.868 -0.601 0.000 1.170 306 T HN 0.597 nan 8.240 nan 0.000 0.508 307 R N 0.908 121.360 120.500 -0.080 0.000 2.112 307 R HA 0.294 4.627 4.340 -0.012 0.000 0.216 307 R C -0.225 176.153 176.300 0.130 0.000 1.080 307 R CA 0.795 56.897 56.100 0.004 0.000 0.996 307 R CB 0.229 30.527 30.300 -0.004 0.000 0.902 307 R HN 0.503 nan 8.270 nan 0.000 0.449 308 E N -0.750 119.581 120.200 0.217 0.000 2.412 308 E HA 0.307 4.650 4.350 -0.012 0.000 0.279 308 E C -2.876 173.833 176.600 0.182 0.000 0.984 308 E CA -2.264 54.250 56.400 0.189 0.000 0.788 308 E CB 1.526 31.254 29.700 0.046 0.000 1.277 308 E HN -0.179 nan 8.360 nan 0.000 0.455 309 P HA 0.261 nan 4.420 nan 0.000 0.277 309 P C -2.518 174.676 177.300 -0.177 0.000 1.240 309 P CA -1.510 61.395 63.100 -0.325 0.000 0.798 309 P CB -0.265 31.163 31.700 -0.453 0.000 0.979 310 P HA 0.177 nan 4.420 nan 0.000 0.276 310 P C -0.507 176.744 177.300 -0.082 0.000 1.230 310 P CA 0.068 63.053 63.100 -0.192 0.000 0.776 310 P CB 0.232 31.896 31.700 -0.060 0.000 0.888 311 F N 1.839 121.663 119.950 -0.210 0.000 2.459 311 F HA 0.233 4.752 4.527 -0.014 0.000 0.346 311 F C 0.796 176.713 175.800 0.194 0.000 1.128 311 F CA -0.229 57.679 58.000 -0.153 0.000 1.268 311 F CB 0.520 39.255 39.000 -0.441 0.000 1.161 311 F HN 0.235 nan 8.300 nan 0.000 0.583 312 Y N 2.693 123.207 120.300 0.356 0.000 2.477 312 Y HA 0.549 5.091 4.550 -0.013 0.000 0.347 312 Y C -0.289 175.790 175.900 0.297 0.000 0.981 312 Y CA -1.296 56.990 58.100 0.310 0.000 1.033 312 Y CB 2.517 41.053 38.460 0.126 0.000 1.245 312 Y HN 0.258 nan 8.280 nan 0.000 0.455 313 I N 4.928 125.705 120.570 0.346 0.000 2.436 313 I HA 0.402 4.565 4.170 -0.012 0.000 0.289 313 I C -0.946 175.168 176.117 -0.005 0.000 1.010 313 I CA -0.626 60.685 61.300 0.018 0.000 1.098 313 I CB 1.972 39.813 38.000 -0.265 0.000 1.266 313 I HN 0.414 nan 8.210 nan 0.000 0.434 314 I N 7.442 127.983 120.570 -0.049 0.000 2.436 314 I HA 0.506 4.669 4.170 -0.012 0.000 0.289 314 I C -0.317 175.755 176.117 -0.074 0.000 1.010 314 I CA -0.553 60.707 61.300 -0.067 0.000 1.098 314 I CB 1.769 39.696 38.000 -0.121 0.000 1.266 314 I HN 0.470 nan 8.210 nan 0.000 0.434 315 I N 1.423 121.972 120.570 -0.036 0.000 3.145 315 I HA 0.573 4.736 4.170 -0.012 0.000 0.313 315 I C -0.314 175.832 176.117 0.049 0.000 1.122 315 I CA -0.873 60.420 61.300 -0.011 0.000 0.987 315 I CB 1.963 39.942 38.000 -0.035 0.000 1.236 315 I HN 0.549 nan 8.210 nan 0.000 0.453 316 E N 2.036 122.280 120.200 0.074 0.000 2.413 316 E HA 0.068 4.411 4.350 -0.012 0.000 0.263 316 E C -1.211 175.469 176.600 0.134 0.000 1.015 316 E CA -0.431 56.046 56.400 0.129 0.000 0.916 316 E CB 0.677 30.448 29.700 0.119 0.000 0.947 316 E HN 0.498 nan 8.360 nan 0.000 0.440 317 F N 4.764 124.734 119.950 0.032 0.000 2.484 317 F HA 0.123 4.643 4.527 -0.011 0.000 0.360 317 F C -0.111 175.691 175.800 0.003 0.000 1.101 317 F CA -0.163 57.844 58.000 0.013 0.000 1.251 317 F CB 0.521 39.524 39.000 0.006 0.000 1.132 317 F HN 0.356 nan 8.300 nan 0.000 0.570 318 M N 6.461 125.742 119.600 -0.532 0.000 2.129 318 M HA 0.119 4.592 4.480 -0.012 0.000 0.348 318 M C 1.200 177.203 176.300 -0.495 0.000 1.116 318 M CA -0.264 54.835 55.300 -0.334 0.000 1.022 318 M CB 1.312 33.772 32.600 -0.234 0.000 1.599 318 M HN 0.722 nan 8.290 nan 0.000 0.449 319 T N 2.052 116.501 114.554 -0.175 0.000 2.685 319 T HA -0.185 4.158 4.350 -0.012 0.000 0.268 319 T C 1.047 175.514 174.700 -0.388 0.000 1.034 319 T CA 2.111 64.099 62.100 -0.187 0.000 1.149 319 T CB -0.197 68.449 68.868 -0.371 0.000 0.860 319 T HN 0.569 nan 8.240 nan 0.000 0.449 320 Y N 0.725 120.984 120.300 -0.069 0.000 2.485 320 Y HA 0.414 4.956 4.550 -0.013 0.000 0.260 320 Y C 1.691 177.560 175.900 -0.052 0.000 1.173 320 Y CA -0.121 57.974 58.100 -0.008 0.000 1.252 320 Y CB -0.014 38.437 38.460 -0.016 0.000 1.123 320 Y HN 0.422 nan 8.280 nan 0.000 0.524 321 G N 1.538 110.271 108.800 -0.111 0.000 2.593 321 G HA2 -0.356 3.597 3.960 -0.012 0.000 0.237 321 G HA3 -0.356 3.597 3.960 -0.012 0.000 0.237 321 G C -0.374 174.462 174.900 -0.107 0.000 1.312 321 G CA -0.302 44.695 45.100 -0.172 0.000 0.896 321 G HN 0.605 nan 8.290 nan 0.000 0.574 322 N N -0.224 118.395 118.700 -0.135 0.000 2.525 322 N HA 0.438 5.171 4.740 -0.012 0.000 0.271 322 N C 1.289 176.838 175.510 0.065 0.000 1.194 322 N CA 0.089 53.111 53.050 -0.047 0.000 0.964 322 N CB 1.234 39.664 38.487 -0.095 0.000 1.126 322 N HN 0.997 nan 8.380 nan 0.000 0.452 323 L N 1.784 123.057 121.223 0.083 0.000 2.093 323 L HA 0.021 4.354 4.340 -0.012 0.000 0.208 323 L C 1.693 178.670 176.870 0.178 0.000 1.085 323 L CA 1.264 56.178 54.840 0.124 0.000 0.755 323 L CB -0.894 41.204 42.059 0.066 0.000 0.904 323 L HN 0.822 nan 8.230 nan 0.000 0.435 324 L N -0.373 120.939 121.223 0.148 0.000 1.989 324 L HA -0.216 4.116 4.340 -0.012 0.000 0.211 324 L C 2.069 179.029 176.870 0.151 0.000 1.071 324 L CA 2.044 56.977 54.840 0.155 0.000 0.749 324 L CB -1.023 41.130 42.059 0.157 0.000 0.890 324 L HN 0.325 nan 8.230 nan 0.000 0.431 325 D N -1.847 118.635 120.400 0.136 0.000 2.178 325 D HA -0.222 4.411 4.640 -0.012 0.000 0.202 325 D C 1.990 178.372 176.300 0.137 0.000 0.974 325 D CA 1.236 55.305 54.000 0.114 0.000 0.841 325 D CB -0.176 40.672 40.800 0.080 0.000 0.953 325 D HN 0.462 nan 8.370 nan 0.000 0.478 326 Y N 1.680 122.016 120.300 0.061 0.000 2.145 326 Y HA -0.175 4.368 4.550 -0.012 0.000 0.286 326 Y C 2.267 178.215 175.900 0.080 0.000 1.145 326 Y CA 1.311 59.452 58.100 0.068 0.000 1.148 326 Y CB -0.433 38.064 38.460 0.061 0.000 0.981 326 Y HN -0.115 nan 8.280 nan 0.000 0.507 327 L N -0.304 121.008 121.223 0.148 0.000 2.046 327 L HA -0.247 4.086 4.340 -0.012 0.000 0.208 327 L C 2.491 179.410 176.870 0.082 0.000 1.077 327 L CA 1.625 56.539 54.840 0.123 0.000 0.747 327 L CB -0.473 41.679 42.059 0.155 0.000 0.896 327 L HN 0.133 nan 8.230 nan 0.000 0.432 328 R N -0.151 120.388 120.500 0.066 0.000 2.235 328 R HA -0.092 4.240 4.340 -0.012 0.000 0.213 328 R C 1.211 177.502 176.300 -0.015 0.000 1.059 328 R CA 0.825 56.952 56.100 0.044 0.000 0.997 328 R CB 0.057 30.397 30.300 0.066 0.000 0.884 328 R HN 0.462 nan 8.270 nan 0.000 0.462 329 E N -0.477 119.686 120.200 -0.062 0.000 2.583 329 E HA 0.041 4.384 4.350 -0.012 0.000 0.213 329 E C 0.227 176.728 176.600 -0.166 0.000 0.989 329 E CA -0.340 56.009 56.400 -0.085 0.000 0.991 329 E CB 0.548 30.226 29.700 -0.037 0.000 1.040 329 E HN 0.310 nan 8.360 nan 0.000 0.481 330 C N 0.518 119.667 119.300 -0.252 0.000 2.563 330 C HA 0.397 4.850 4.460 -0.012 0.000 0.358 330 C C 0.537 175.405 174.990 -0.203 0.000 1.336 330 C CA -1.250 57.568 59.018 -0.333 0.000 2.454 330 C CB 0.310 27.787 27.740 -0.437 0.000 2.448 330 C HN 0.151 nan 8.230 nan 0.000 0.670 331 N N 0.514 119.121 118.700 -0.156 0.000 2.439 331 N HA 0.259 4.992 4.740 -0.012 0.000 0.249 331 N C 0.903 176.355 175.510 -0.097 0.000 1.003 331 N CA -0.227 52.760 53.050 -0.105 0.000 0.942 331 N CB 0.343 38.799 38.487 -0.052 0.000 1.115 331 N HN 0.687 nan 8.380 nan 0.000 0.505 332 R N 1.672 122.078 120.500 -0.157 0.000 2.235 332 R HA -0.025 4.308 4.340 -0.012 0.000 0.213 332 R C 1.022 177.293 176.300 -0.047 0.000 1.059 332 R CA 0.730 56.732 56.100 -0.163 0.000 0.997 332 R CB 0.261 30.343 30.300 -0.363 0.000 0.884 332 R HN 0.600 nan 8.270 nan 0.000 0.462 333 Q N 0.593 120.370 119.800 -0.039 0.000 2.119 333 Q HA -0.167 4.165 4.340 -0.012 0.000 0.201 333 Q C 1.774 177.789 176.000 0.025 0.000 0.972 333 Q CA 1.317 57.118 55.803 -0.004 0.000 0.847 333 Q CB -0.057 28.676 28.738 -0.008 0.000 0.903 333 Q HN 0.508 nan 8.270 nan 0.000 0.433 334 E N 0.354 120.574 120.200 0.034 0.000 2.016 334 E HA -0.061 4.282 4.350 -0.012 0.000 0.190 334 E C 0.023 176.669 176.600 0.076 0.000 0.985 334 E CA 0.571 57.021 56.400 0.083 0.000 0.802 334 E CB 0.454 30.219 29.700 0.108 0.000 0.762 334 E HN 0.027 nan 8.360 nan 0.000 0.448 335 V N 3.553 123.508 119.914 0.067 0.000 2.223 335 V HA 0.071 4.184 4.120 -0.012 0.000 0.249 335 V C 0.211 176.385 176.094 0.133 0.000 1.233 335 V CA -0.090 62.248 62.300 0.062 0.000 1.131 335 V CB -0.195 31.714 31.823 0.144 0.000 1.298 335 V HN 0.266 nan 8.190 nan 0.000 0.498 336 S N 3.262 119.002 115.700 0.067 0.000 2.686 336 S HA 0.655 5.117 4.470 -0.012 0.000 0.270 336 S C 1.632 176.281 174.600 0.081 0.000 1.194 336 S CA -0.050 58.206 58.200 0.093 0.000 0.990 336 S CB 1.554 64.789 63.200 0.058 0.000 1.029 336 S HN 0.646 nan 8.310 nan 0.000 0.560 337 A N 0.264 123.131 122.820 0.078 0.000 1.917 337 A HA -0.087 4.226 4.320 -0.012 0.000 0.219 337 A C 2.229 179.863 177.584 0.085 0.000 1.182 337 A CA 1.951 54.023 52.037 0.058 0.000 0.633 337 A CB -1.409 17.622 19.000 0.052 0.000 0.819 337 A HN 1.003 nan 8.150 nan 0.000 0.448 338 V N -0.377 119.597 119.914 0.101 0.000 2.515 338 V HA -0.169 3.943 4.120 -0.012 0.000 0.250 338 V C 2.388 178.620 176.094 0.230 0.000 1.058 338 V CA 2.244 64.651 62.300 0.178 0.000 1.064 338 V CB -0.292 31.611 31.823 0.133 0.000 0.675 338 V HN 0.340 nan 8.190 nan 0.000 0.461 339 V N 0.114 120.090 119.914 0.103 0.000 2.358 339 V HA -0.216 3.897 4.120 -0.012 0.000 0.246 339 V C 2.397 178.507 176.094 0.028 0.000 1.047 339 V CA 2.145 64.464 62.300 0.031 0.000 1.035 339 V CB -0.551 31.122 31.823 -0.250 0.000 0.658 339 V HN 0.505 nan 8.190 nan 0.000 0.452 340 L N -0.713 120.505 121.223 -0.008 0.000 2.079 340 L HA -0.226 4.107 4.340 -0.012 0.000 0.210 340 L C 2.423 179.290 176.870 -0.004 0.000 1.081 340 L CA 1.577 56.380 54.840 -0.062 0.000 0.752 340 L CB -0.592 41.377 42.059 -0.149 0.000 0.896 340 L HN 0.311 nan 8.230 nan 0.000 0.433 341 L N -1.723 119.568 121.223 0.113 0.000 2.056 341 L HA -0.241 4.092 4.340 -0.012 0.000 0.207 341 L C 2.667 179.590 176.870 0.088 0.000 1.078 341 L CA 0.963 55.930 54.840 0.212 0.000 0.749 341 L CB -0.577 41.711 42.059 0.382 0.000 0.901 341 L HN 0.215 nan 8.230 nan 0.000 0.433 342 Y N 0.701 120.888 120.300 -0.188 0.000 2.165 342 Y HA -0.293 4.251 4.550 -0.010 0.000 0.286 342 Y C 2.453 178.165 175.900 -0.314 0.000 1.155 342 Y CA 1.541 59.285 58.100 -0.593 0.000 1.164 342 Y CB -0.316 37.879 38.460 -0.442 0.000 0.978 342 Y HN 0.098 nan 8.280 nan 0.000 0.513 343 M N -0.763 118.667 119.600 -0.283 0.000 2.156 343 M HA -0.120 4.353 4.480 -0.012 0.000 0.264 343 M C 2.480 178.613 176.300 -0.278 0.000 1.067 343 M CA 1.506 56.604 55.300 -0.337 0.000 1.131 343 M CB -0.517 31.964 32.600 -0.198 0.000 1.368 343 M HN 0.333 nan 8.290 nan 0.000 0.416 344 A N 0.067 122.730 122.820 -0.263 0.000 1.902 344 A HA -0.155 4.157 4.320 -0.012 0.000 0.217 344 A C 2.197 179.551 177.584 -0.383 0.000 1.181 344 A CA 2.285 54.081 52.037 -0.402 0.000 0.623 344 A CB -1.176 17.442 19.000 -0.637 0.000 0.818 344 A HN 0.439 nan 8.150 nan 0.000 0.443 345 T N -0.005 114.402 114.554 -0.245 0.000 2.708 345 T HA -0.187 4.156 4.350 -0.012 0.000 0.266 345 T C 2.082 176.766 174.700 -0.026 0.000 1.037 345 T CA 1.788 63.881 62.100 -0.011 0.000 1.146 345 T CB -0.283 68.618 68.868 0.055 0.000 0.865 345 T HN 0.624 nan 8.240 nan 0.000 0.435 346 Q N 0.075 119.762 119.800 -0.188 0.000 2.124 346 Q HA -0.012 4.321 4.340 -0.012 0.000 0.202 346 Q C 2.347 178.253 176.000 -0.156 0.000 0.977 346 Q CA 1.194 56.880 55.803 -0.195 0.000 0.850 346 Q CB -0.324 28.195 28.738 -0.364 0.000 0.901 346 Q HN 0.529 nan 8.270 nan 0.000 0.429 347 I N 0.557 121.046 120.570 -0.135 0.000 2.315 347 I HA -0.244 3.919 4.170 -0.012 0.000 0.248 347 I C 2.507 178.551 176.117 -0.121 0.000 1.117 347 I CA 1.236 62.492 61.300 -0.074 0.000 1.404 347 I CB -0.301 37.729 38.000 0.050 0.000 1.071 347 I HN 0.216 nan 8.210 nan 0.000 0.419 348 S N -0.779 114.860 115.700 -0.101 0.000 2.428 348 S HA -0.151 4.312 4.470 -0.012 0.000 0.230 348 S C 2.102 176.500 174.600 -0.336 0.000 1.014 348 S CA 1.230 59.279 58.200 -0.252 0.000 0.957 348 S CB -0.376 62.772 63.200 -0.087 0.000 0.784 348 S HN 0.369 nan 8.310 nan 0.000 0.499 349 S N 1.917 117.368 115.700 -0.415 0.000 2.368 349 S HA 0.026 4.489 4.470 -0.012 0.000 0.225 349 S C 2.132 176.449 174.600 -0.472 0.000 1.030 349 S CA 1.173 59.002 58.200 -0.619 0.000 0.999 349 S CB -0.870 62.117 63.200 -0.355 0.000 0.844 349 S HN 0.776 nan 8.310 nan 0.000 0.459 350 A N 1.605 124.160 122.820 -0.442 0.000 1.898 350 A HA 0.001 4.314 4.320 -0.012 0.000 0.216 350 A C 2.206 179.510 177.584 -0.467 0.000 1.181 350 A CA 1.540 53.232 52.037 -0.574 0.000 0.620 350 A CB -0.512 18.292 19.000 -0.325 0.000 0.819 350 A HN 0.536 nan 8.150 nan 0.000 0.442 351 M N -0.535 118.733 119.600 -0.554 0.000 2.254 351 M HA -0.084 4.389 4.480 -0.012 0.000 0.265 351 M C 1.971 177.898 176.300 -0.622 0.000 1.066 351 M CA 1.653 56.435 55.300 -0.862 0.000 1.123 351 M CB -1.352 30.103 32.600 -1.908 0.000 1.388 351 M HN 0.736 nan 8.290 nan 0.000 0.425 352 E N -0.186 119.791 120.200 -0.372 0.000 2.077 352 E HA -0.258 4.085 4.350 -0.012 0.000 0.193 352 E C 2.093 178.634 176.600 -0.098 0.000 0.989 352 E CA 1.308 57.647 56.400 -0.103 0.000 0.800 352 E CB -0.320 29.353 29.700 -0.045 0.000 0.746 352 E HN 0.496 nan 8.360 nan 0.000 0.452 353 Y N 1.126 121.246 120.300 -0.300 0.000 2.145 353 Y HA -0.204 4.338 4.550 -0.013 0.000 0.286 353 Y C 1.945 177.712 175.900 -0.221 0.000 1.145 353 Y CA 1.859 59.808 58.100 -0.252 0.000 1.148 353 Y CB -0.154 38.050 38.460 -0.428 0.000 0.981 353 Y HN 0.039 nan 8.280 nan 0.000 0.507 354 L N 0.254 121.418 121.223 -0.098 0.000 2.083 354 L HA -0.209 4.123 4.340 -0.012 0.000 0.209 354 L C 2.579 179.349 176.870 -0.167 0.000 1.083 354 L CA 1.928 56.704 54.840 -0.106 0.000 0.752 354 L CB -0.681 41.390 42.059 0.020 0.000 0.899 354 L HN 0.370 nan 8.230 nan 0.000 0.433 355 E N 0.920 121.060 120.200 -0.101 0.000 2.051 355 E HA -0.295 4.048 4.350 -0.012 0.000 0.192 355 E C 2.225 178.761 176.600 -0.106 0.000 0.991 355 E CA 1.390 57.784 56.400 -0.010 0.000 0.799 355 E CB 0.021 29.802 29.700 0.134 0.000 0.748 355 E HN 0.281 nan 8.360 nan 0.000 0.449 356 K N 0.447 120.748 120.400 -0.166 0.000 2.074 356 K HA -0.165 4.148 4.320 -0.012 0.000 0.209 356 K C 1.776 178.175 176.600 -0.335 0.000 1.048 356 K CA 1.651 57.809 56.287 -0.215 0.000 0.926 356 K CB 0.068 32.431 32.500 -0.228 0.000 0.713 356 K HN 0.010 nan 8.250 nan 0.000 0.444 357 K N 0.186 120.262 120.400 -0.541 0.000 2.444 357 K HA 0.033 4.346 4.320 -0.012 0.000 0.193 357 K C -0.294 175.891 176.600 -0.692 0.000 1.024 357 K CA 0.496 56.332 56.287 -0.752 0.000 1.077 357 K CB 0.003 31.767 32.500 -1.228 0.000 0.833 357 K HN 0.323 nan 8.250 nan 0.000 0.517 358 N N 0.056 118.545 118.700 -0.352 0.000 2.747 358 N HA -0.180 4.553 4.740 -0.012 0.000 0.249 358 N C -0.775 174.767 175.510 0.055 0.000 1.107 358 N CA 0.369 53.343 53.050 -0.127 0.000 0.707 358 N CB -1.112 37.329 38.487 -0.076 0.000 1.054 358 N HN 0.041 nan 8.380 nan 0.000 0.555 359 F N 0.755 120.674 119.950 -0.051 0.000 2.378 359 F HA 0.582 5.103 4.527 -0.008 0.000 0.325 359 F C 1.052 176.854 175.800 0.002 0.000 1.097 359 F CA -1.374 56.602 58.000 -0.040 0.000 1.079 359 F CB 0.599 39.560 39.000 -0.065 0.000 1.240 359 F HN -0.131 nan 8.300 nan 0.000 0.519 360 I N 2.159 122.851 120.570 0.204 0.000 2.436 360 I HA 0.168 4.331 4.170 -0.012 0.000 0.289 360 I C 0.977 177.152 176.117 0.098 0.000 1.010 360 I CA -0.537 60.861 61.300 0.162 0.000 1.098 360 I CB 1.843 39.928 38.000 0.141 0.000 1.266 360 I HN 0.602 nan 8.210 nan 0.000 0.434 361 H N 6.551 125.662 119.070 0.068 0.000 2.307 361 H HA 0.086 4.635 4.556 -0.012 0.000 0.303 361 H C 1.366 176.681 175.328 -0.021 0.000 1.073 361 H CA 1.823 57.877 56.048 0.011 0.000 1.338 361 H CB 0.476 30.256 29.762 0.029 0.000 1.389 361 H HN 0.643 nan 8.280 nan 0.000 0.503 362 R N -0.436 120.229 120.500 0.275 0.000 3.785 362 R HA -0.168 4.165 4.340 -0.012 0.000 0.476 362 R C -0.725 175.676 176.300 0.167 0.000 0.905 362 R CA 1.288 57.465 56.100 0.128 0.000 1.412 362 R CB -1.315 28.879 30.300 -0.176 0.000 2.077 362 R HN 0.432 nan 8.270 nan 0.000 0.504 363 D N 0.324 120.953 120.400 0.382 0.000 3.256 363 D HA 0.136 4.768 4.640 -0.012 0.000 0.332 363 D C -1.187 175.116 176.300 0.006 0.000 1.327 363 D CA -0.350 53.765 54.000 0.192 0.000 0.735 363 D CB 0.222 41.113 40.800 0.153 0.000 1.280 363 D HN 0.073 nan 8.370 nan 0.000 0.572 364 L N 1.624 122.754 121.223 -0.154 0.000 2.360 364 L HA 0.723 5.056 4.340 -0.012 0.000 0.276 364 L C -0.527 176.299 176.870 -0.073 0.000 1.121 364 L CA 0.290 54.922 54.840 -0.347 0.000 0.845 364 L CB 0.652 42.597 42.059 -0.190 0.000 1.143 364 L HN 0.274 nan 8.230 nan 0.000 0.452 365 A N 3.766 126.519 122.820 -0.112 0.000 2.583 365 A HA 0.643 4.956 4.320 -0.012 0.000 0.292 365 A C 0.355 177.930 177.584 -0.016 0.000 1.045 365 A CA -0.148 51.820 52.037 -0.115 0.000 0.672 365 A CB 0.083 18.682 19.000 -0.668 0.000 1.283 365 A HN 1.090 nan 8.150 nan 0.000 0.419 366 A N 0.866 123.738 122.820 0.086 0.000 1.940 366 A HA -0.136 4.177 4.320 -0.012 0.000 0.219 366 A C 1.928 179.570 177.584 0.097 0.000 1.176 366 A CA 2.026 54.121 52.037 0.097 0.000 0.631 366 A CB -0.632 18.457 19.000 0.149 0.000 0.814 366 A HN 1.211 nan 8.150 nan 0.000 0.446 367 R N -0.917 119.624 120.500 0.068 0.000 2.241 367 R HA -0.048 4.284 4.340 -0.012 0.000 0.224 367 R C 0.428 176.883 176.300 0.258 0.000 1.101 367 R CA 1.576 57.764 56.100 0.148 0.000 0.995 367 R CB -0.435 29.902 30.300 0.060 0.000 0.870 367 R HN 0.322 nan 8.270 nan 0.000 0.463 368 N N -0.037 118.776 118.700 0.188 0.000 2.214 368 N HA 0.129 4.861 4.740 -0.012 0.000 0.214 368 N C -0.876 174.765 175.510 0.219 0.000 1.132 368 N CA -0.106 53.122 53.050 0.298 0.000 0.856 368 N CB 0.529 39.127 38.487 0.185 0.000 1.020 368 N HN 0.158 nan 8.380 nan 0.000 0.509 369 C N 0.585 119.979 119.300 0.156 0.000 2.397 369 C HA 0.628 5.081 4.460 -0.012 0.000 0.343 369 C C 0.240 175.280 174.990 0.084 0.000 1.188 369 C CA -0.824 58.245 59.018 0.084 0.000 1.992 369 C CB 1.127 28.882 27.740 0.024 0.000 2.358 369 C HN 0.161 nan 8.230 nan 0.000 0.518 370 L N 1.727 122.965 121.223 0.025 0.000 2.370 370 L HA 0.768 5.101 4.340 -0.012 0.000 0.266 370 L C -0.888 175.931 176.870 -0.085 0.000 1.002 370 L CA -0.573 54.257 54.840 -0.016 0.000 0.818 370 L CB 1.798 43.854 42.059 -0.005 0.000 1.325 370 L HN 0.342 nan 8.230 nan 0.000 0.418 371 V N 1.109 120.948 119.914 -0.124 0.000 2.487 371 V HA 0.749 4.862 4.120 -0.012 0.000 0.298 371 V C 0.392 176.447 176.094 -0.065 0.000 1.028 371 V CA -0.356 61.830 62.300 -0.191 0.000 0.860 371 V CB 1.418 32.932 31.823 -0.515 0.000 0.991 371 V HN 0.915 nan 8.190 nan 0.000 0.427 372 G N 2.568 111.350 108.800 -0.030 0.000 3.107 372 G HA2 0.565 4.517 3.960 -0.012 0.000 0.232 372 G HA3 0.565 4.517 3.960 -0.012 0.000 0.232 372 G C -0.530 174.460 174.900 0.150 0.000 1.339 372 G CA -0.542 44.594 45.100 0.061 0.000 1.033 372 G HN 0.529 nan 8.290 nan 0.000 0.567 373 E N 0.988 121.270 120.200 0.137 0.000 2.404 373 E HA 0.039 4.382 4.350 -0.012 0.000 0.261 373 E C -0.049 176.562 176.600 0.019 0.000 1.074 373 E CA -0.081 56.398 56.400 0.132 0.000 0.917 373 E CB 0.298 30.061 29.700 0.105 0.000 0.965 373 E HN 0.452 nan 8.360 nan 0.000 0.433 374 N N 1.562 120.213 118.700 -0.082 0.000 2.721 374 N HA -0.250 4.483 4.740 -0.012 0.000 0.249 374 N C -0.561 174.932 175.510 -0.030 0.000 1.072 374 N CA 1.348 54.322 53.050 -0.127 0.000 0.710 374 N CB -1.872 36.631 38.487 0.028 0.000 0.993 374 N HN 0.708 nan 8.380 nan 0.000 0.547 375 H N -3.948 115.168 119.070 0.077 0.000 2.958 375 H HA -0.209 4.340 4.556 -0.012 0.000 0.274 375 H C 0.601 175.909 175.328 -0.033 0.000 1.184 375 H CA 0.751 56.820 56.048 0.034 0.000 1.143 375 H CB -1.286 28.602 29.762 0.210 0.000 1.297 375 H HN 0.398 nan 8.280 nan 0.000 0.356 376 L N 1.148 122.397 121.223 0.044 0.000 2.540 376 L HA 0.251 4.584 4.340 -0.012 0.000 0.276 376 L C -0.054 176.734 176.870 -0.137 0.000 1.212 376 L CA 0.242 55.051 54.840 -0.050 0.000 0.893 376 L CB 0.589 42.648 42.059 -0.001 0.000 1.138 376 L HN 0.104 nan 8.230 nan 0.000 0.491 377 V N 5.652 125.443 119.914 -0.204 0.000 2.555 377 V HA 0.542 4.654 4.120 -0.012 0.000 0.302 377 V C -0.172 175.847 176.094 -0.124 0.000 1.038 377 V CA -0.878 61.319 62.300 -0.172 0.000 0.887 377 V CB 1.758 33.456 31.823 -0.208 0.000 0.991 377 V HN 0.739 nan 8.190 nan 0.000 0.434 378 K N 2.866 123.213 120.400 -0.088 0.000 2.397 378 K HA 0.606 4.919 4.320 -0.012 0.000 0.253 378 K C -1.148 175.421 176.600 -0.051 0.000 0.932 378 K CA -0.802 55.445 56.287 -0.067 0.000 0.795 378 K CB 2.637 35.104 32.500 -0.056 0.000 1.159 378 K HN 0.411 nan 8.250 nan 0.000 0.424 379 V N 2.528 122.410 119.914 -0.053 0.000 2.655 379 V HA 0.261 4.374 4.120 -0.012 0.000 0.300 379 V C 0.333 176.418 176.094 -0.015 0.000 1.044 379 V CA 0.363 62.651 62.300 -0.020 0.000 1.095 379 V CB 0.887 32.695 31.823 -0.025 0.000 0.952 379 V HN 0.991 nan 8.190 nan 0.000 0.485 380 A N 4.013 126.843 122.820 0.017 0.000 2.548 380 A HA 0.880 5.193 4.320 -0.012 0.000 0.282 380 A C -1.176 176.356 177.584 -0.087 0.000 1.288 380 A CA -0.488 51.471 52.037 -0.130 0.000 0.748 380 A CB 1.918 20.761 19.000 -0.262 0.000 1.339 380 A HN 0.700 nan 8.150 nan 0.000 0.475 381 D N -1.862 118.293 120.400 -0.409 0.000 2.931 381 D HA 0.511 5.144 4.640 -0.012 0.000 0.215 381 D C -1.498 174.499 176.300 -0.505 0.000 1.297 381 D CA -0.260 53.572 54.000 -0.280 0.000 0.892 381 D CB 0.833 41.427 40.800 -0.342 0.000 1.642 381 D HN 0.200 nan 8.370 nan 0.000 0.560 382 F N 1.660 121.588 119.950 -0.038 0.000 2.654 382 F HA 0.348 4.869 4.527 -0.010 0.000 0.303 382 F C 1.764 177.486 175.800 -0.130 0.000 1.099 382 F CA -0.007 57.955 58.000 -0.063 0.000 1.270 382 F CB 0.982 39.968 39.000 -0.024 0.000 1.024 382 F HN 0.638 nan 8.300 nan 0.000 0.548 383 G N 1.658 110.428 108.800 -0.051 0.000 2.371 383 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.299 383 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.299 383 G C 0.794 175.590 174.900 -0.172 0.000 1.014 383 G CA 0.346 45.378 45.100 -0.112 0.000 1.097 383 G HN 0.504 nan 8.290 nan 0.000 0.512 384 L N 0.555 121.640 121.223 -0.230 0.000 2.478 384 L HA -0.003 4.330 4.340 -0.012 0.000 0.223 384 L C 2.885 179.245 176.870 -0.850 0.000 1.140 384 L CA 1.163 55.756 54.840 -0.412 0.000 0.842 384 L CB -0.302 41.572 42.059 -0.308 0.000 0.953 384 L HN 0.595 nan 8.230 nan 0.000 0.452 385 S N 1.015 116.115 115.700 -1.000 0.000 2.400 385 S HA -0.209 4.254 4.470 -0.012 0.000 0.232 385 S C 1.959 176.185 174.600 -0.624 0.000 1.025 385 S CA 0.895 58.294 58.200 -1.336 0.000 0.993 385 S CB -0.321 62.558 63.200 -0.534 0.000 0.808 385 S HN 0.580 nan 8.310 nan 0.000 0.478 386 R N 0.609 120.880 120.500 -0.382 0.000 2.300 386 R HA 0.369 4.702 4.340 -0.012 0.000 0.199 386 R C 1.558 177.756 176.300 -0.169 0.000 0.920 386 R CA 0.463 56.442 56.100 -0.201 0.000 1.046 386 R CB -0.365 29.854 30.300 -0.135 0.000 0.984 386 R HN 0.426 nan 8.270 nan 0.000 0.493 387 L N -0.183 120.902 121.223 -0.230 0.000 2.600 387 L HA 0.331 4.664 4.340 -0.012 0.000 0.213 387 L C 1.013 177.802 176.870 -0.135 0.000 1.045 387 L CA -0.171 54.574 54.840 -0.158 0.000 0.863 387 L CB 0.038 41.998 42.059 -0.165 0.000 1.189 387 L HN 0.023 nan 8.230 nan 0.000 0.484 388 M N 1.876 121.370 119.600 -0.176 0.000 2.238 388 M HA 0.122 4.595 4.480 -0.012 0.000 0.350 388 M C 0.372 176.683 176.300 0.018 0.000 1.321 388 M CA 0.325 55.591 55.300 -0.056 0.000 1.097 388 M CB 0.874 33.502 32.600 0.047 0.000 1.713 388 M HN 0.216 nan 8.290 nan 0.000 0.455 389 T N 0.353 114.929 114.554 0.037 0.000 2.927 389 T HA 0.824 5.167 4.350 -0.012 0.000 0.281 389 T C 0.508 175.256 174.700 0.081 0.000 0.998 389 T CA 0.064 62.196 62.100 0.054 0.000 1.019 389 T CB 1.841 70.732 68.868 0.039 0.000 1.061 389 T HN 1.025 nan 8.240 nan 0.000 0.518 390 G N 1.945 110.793 108.800 0.080 0.000 2.512 390 G HA2 -0.113 3.840 3.960 -0.012 0.000 0.210 390 G HA3 -0.113 3.840 3.960 -0.012 0.000 0.210 390 G C -0.214 174.748 174.900 0.104 0.000 1.295 390 G CA 0.296 45.448 45.100 0.086 0.000 0.934 390 G HN 1.174 nan 8.290 nan 0.000 0.554 391 D N -1.465 118.997 120.400 0.103 0.000 2.369 391 D HA 0.263 4.896 4.640 -0.012 0.000 0.211 391 D C 1.846 178.214 176.300 0.114 0.000 1.077 391 D CA 1.285 55.349 54.000 0.105 0.000 0.842 391 D CB 0.166 41.018 40.800 0.087 0.000 0.947 391 D HN 0.462 nan 8.370 nan 0.000 0.509 392 T N -0.269 114.350 114.554 0.108 0.000 2.624 392 T HA -0.186 4.157 4.350 -0.012 0.000 0.268 392 T C -0.005 174.611 174.700 -0.140 0.000 1.041 392 T CA 1.320 63.423 62.100 0.005 0.000 1.159 392 T CB -0.400 68.421 68.868 -0.078 0.000 0.863 392 T HN 0.254 nan 8.240 nan 0.000 0.434 393 Y N 1.219 121.568 120.300 0.081 0.000 2.360 393 Y HA 0.515 5.054 4.550 -0.018 0.000 0.337 393 Y C 0.607 176.569 175.900 0.102 0.000 1.039 393 Y CA -1.028 57.129 58.100 0.094 0.000 1.109 393 Y CB 1.598 40.087 38.460 0.050 0.000 1.201 393 Y HN 0.076 nan 8.280 nan 0.000 0.458 394 T N -1.027 113.686 114.554 0.264 0.000 2.883 394 T HA 0.805 5.147 4.350 -0.012 0.000 0.301 394 T C -0.570 174.254 174.700 0.208 0.000 1.158 394 T CA -1.218 60.994 62.100 0.188 0.000 1.007 394 T CB 1.357 70.298 68.868 0.122 0.000 1.186 394 T HN 0.802 nan 8.240 nan 0.000 0.499 395 A N 1.937 124.844 122.820 0.145 0.000 2.520 395 A HA 0.496 4.809 4.320 -0.012 0.000 0.245 395 A C 0.117 177.774 177.584 0.121 0.000 1.072 395 A CA 0.026 52.139 52.037 0.127 0.000 0.761 395 A CB -0.463 18.576 19.000 0.066 0.000 1.004 395 A HN 1.091 nan 8.150 nan 0.000 0.499 396 H N 1.387 120.421 119.070 -0.059 0.000 3.155 396 H HA 0.386 4.931 4.556 -0.019 0.000 0.328 396 H C 0.035 175.156 175.328 -0.344 0.000 1.059 396 H CA 0.272 56.148 56.048 -0.286 0.000 1.378 396 H CB 1.042 30.486 29.762 -0.529 0.000 1.998 396 H HN 1.869 nan 8.280 nan 0.000 0.480 397 A N 2.931 125.320 122.820 -0.719 0.000 2.783 397 A HA -0.195 4.118 4.320 -0.012 0.000 0.292 397 A C 1.808 179.321 177.584 -0.119 0.000 1.495 397 A CA 2.247 54.027 52.037 -0.429 0.000 0.787 397 A CB -2.131 16.593 19.000 -0.460 0.000 1.017 397 A HN 2.202 nan 8.150 nan 0.000 0.516 398 G N -2.988 105.766 108.800 -0.077 0.000 2.347 398 G HA2 0.074 4.027 3.960 -0.012 0.000 0.247 398 G HA3 0.074 4.027 3.960 -0.012 0.000 0.247 398 G C 1.131 176.075 174.900 0.072 0.000 1.037 398 G CA 1.457 46.559 45.100 0.003 0.000 0.622 398 G HN 2.468 nan 8.290 nan 0.000 0.521 399 A N -0.297 122.622 122.820 0.166 0.000 2.951 399 A HA 0.815 5.127 4.320 -0.012 0.000 0.239 399 A C 0.169 177.933 177.584 0.300 0.000 1.623 399 A CA 0.077 52.257 52.037 0.238 0.000 0.868 399 A CB 0.610 19.812 19.000 0.337 0.000 1.712 399 A HN 0.255 nan 8.150 nan 0.000 0.558 400 K N 0.032 120.636 120.400 0.339 0.000 2.413 400 K HA 0.559 4.872 4.320 -0.012 0.000 0.257 400 K C -1.994 174.951 176.600 0.576 0.000 0.946 400 K CA 0.021 56.541 56.287 0.389 0.000 0.823 400 K CB 1.221 33.841 32.500 0.201 0.000 1.109 400 K HN 0.410 nan 8.250 nan 0.000 0.427 401 F N 3.386 123.498 119.950 0.271 0.000 2.480 401 F HA 0.354 4.874 4.527 -0.012 0.000 0.329 401 F C -1.776 174.109 175.800 0.141 0.000 1.091 401 F CA -2.623 55.519 58.000 0.237 0.000 0.972 401 F CB 1.628 40.700 39.000 0.120 0.000 1.150 401 F HN 0.242 nan 8.300 nan 0.000 0.467 402 P HA 0.114 nan 4.420 nan 0.000 0.256 402 P C 0.986 178.426 177.300 0.232 0.000 1.689 402 P CA 0.002 63.059 63.100 -0.071 0.000 1.124 402 P CB 0.070 31.546 31.700 -0.373 0.000 1.766 403 I N 2.512 123.185 120.570 0.172 0.000 2.145 403 I HA -0.266 3.896 4.170 -0.012 0.000 0.244 403 I C 1.839 177.998 176.117 0.070 0.000 1.075 403 I CA 1.852 63.194 61.300 0.071 0.000 1.332 403 I CB -1.070 36.909 38.000 -0.034 0.000 1.033 403 I HN 0.331 nan 8.210 nan 0.000 0.410 404 K N -1.084 119.380 120.400 0.107 0.000 2.504 404 K HA -0.129 4.183 4.320 -0.012 0.000 0.195 404 K C 1.704 178.273 176.600 -0.053 0.000 1.036 404 K CA 0.624 56.878 56.287 -0.055 0.000 0.984 404 K CB 0.013 32.404 32.500 -0.181 0.000 0.788 404 K HN 0.460 nan 8.250 nan 0.000 0.488 405 W N 1.271 122.661 121.300 0.150 0.000 3.177 405 W HA 0.107 4.759 4.660 -0.014 0.000 0.309 405 W C -0.065 176.628 176.519 0.289 0.000 1.224 405 W CA -0.055 57.431 57.345 0.235 0.000 1.718 405 W CB 0.581 30.130 29.460 0.147 0.000 1.078 405 W HN -0.203 nan 8.180 nan 0.000 0.618 406 T N 1.659 116.398 114.554 0.307 0.000 2.743 406 T HA 0.471 4.814 4.350 -0.012 0.000 0.293 406 T C 0.430 174.922 174.700 -0.346 0.000 0.945 406 T CA -0.303 61.857 62.100 0.101 0.000 1.030 406 T CB 1.737 70.686 68.868 0.136 0.000 0.912 406 T HN -0.010 nan 8.240 nan 0.000 0.483 407 A N 5.822 128.291 122.820 -0.585 0.000 2.531 407 A HA 0.293 4.606 4.320 -0.012 0.000 0.236 407 A C -1.020 176.014 177.584 -0.916 0.000 1.062 407 A CA -1.008 50.303 52.037 -1.211 0.000 0.760 407 A CB -0.149 18.480 19.000 -0.618 0.000 0.995 407 A HN 0.518 nan 8.150 nan 0.000 0.501 408 P HA -0.249 nan 4.420 nan 0.000 0.215 408 P C 1.416 178.412 177.300 -0.507 0.000 1.157 408 P CA 1.795 64.421 63.100 -0.791 0.000 0.874 408 P CB 0.001 30.778 31.700 -1.540 0.000 0.790 409 E N -0.164 119.715 120.200 -0.536 0.000 2.204 409 E HA -0.134 4.209 4.350 -0.012 0.000 0.195 409 E C 1.618 178.047 176.600 -0.285 0.000 0.990 409 E CA 1.578 57.825 56.400 -0.254 0.000 0.821 409 E CB -1.189 28.429 29.700 -0.136 0.000 0.750 409 E HN 0.189 nan 8.360 nan 0.000 0.477 410 S N 1.173 116.613 115.700 -0.433 0.000 2.371 410 S HA 0.048 4.511 4.470 -0.012 0.000 0.224 410 S C 2.172 176.632 174.600 -0.233 0.000 1.029 410 S CA 0.753 58.612 58.200 -0.569 0.000 0.978 410 S CB -0.212 62.411 63.200 -0.962 0.000 0.833 410 S HN 0.193 nan 8.310 nan 0.000 0.466 411 L N 0.953 122.037 121.223 -0.233 0.000 2.056 411 L HA -0.073 4.260 4.340 -0.012 0.000 0.207 411 L C 2.724 179.455 176.870 -0.232 0.000 1.078 411 L CA 1.306 56.020 54.840 -0.210 0.000 0.749 411 L CB -0.564 41.326 42.059 -0.281 0.000 0.901 411 L HN 0.337 nan 8.230 nan 0.000 0.433 412 A N -1.106 121.422 122.820 -0.487 0.000 1.887 412 A HA -0.073 4.240 4.320 -0.012 0.000 0.212 412 A C 1.621 178.812 177.584 -0.655 0.000 1.198 412 A CA 0.923 52.481 52.037 -0.798 0.000 0.628 412 A CB -0.379 17.840 19.000 -1.301 0.000 0.847 412 A HN 0.451 nan 8.150 nan 0.000 0.449 413 Y N -1.434 118.818 120.300 -0.080 0.000 2.481 413 Y HA 0.278 4.816 4.550 -0.020 0.000 0.247 413 Y C 0.843 176.731 175.900 -0.019 0.000 1.151 413 Y CA -0.061 58.010 58.100 -0.049 0.000 1.238 413 Y CB 0.215 38.648 38.460 -0.044 0.000 1.179 413 Y HN 0.464 nan 8.280 nan 0.000 0.524 414 N N 1.404 120.136 118.700 0.054 0.000 2.714 414 N HA -0.188 4.545 4.740 -0.012 0.000 0.250 414 N C -0.985 174.595 175.510 0.115 0.000 1.117 414 N CA 0.181 53.319 53.050 0.147 0.000 0.719 414 N CB -0.338 38.286 38.487 0.229 0.000 1.081 414 N HN 0.120 nan 8.380 nan 0.000 0.557 415 K N 0.929 121.310 120.400 -0.033 0.000 2.248 415 K HA 0.292 4.605 4.320 -0.012 0.000 0.281 415 K C -0.444 176.041 176.600 -0.192 0.000 1.054 415 K CA 0.084 56.368 56.287 -0.005 0.000 0.903 415 K CB 0.325 32.840 32.500 0.025 0.000 1.077 415 K HN 0.090 nan 8.250 nan 0.000 0.474 416 F N 0.327 120.319 119.950 0.070 0.000 2.522 416 F HA 0.383 4.912 4.527 0.003 0.000 0.324 416 F C 0.827 176.669 175.800 0.070 0.000 1.077 416 F CA -0.226 57.813 58.000 0.066 0.000 0.944 416 F CB 1.991 41.024 39.000 0.055 0.000 1.175 416 F HN 0.574 nan 8.300 nan 0.000 0.468 417 S N 1.212 117.062 115.700 0.250 0.000 2.703 417 S HA 0.344 4.807 4.470 -0.012 0.000 0.273 417 S C 0.080 174.806 174.600 0.211 0.000 1.178 417 S CA -0.745 57.568 58.200 0.187 0.000 0.838 417 S CB 0.862 64.134 63.200 0.120 0.000 1.178 417 S HN 0.531 nan 8.310 nan 0.000 0.494 418 I N 1.363 122.046 120.570 0.188 0.000 2.454 418 I HA 0.007 4.170 4.170 -0.012 0.000 0.254 418 I C 1.873 178.112 176.117 0.202 0.000 1.156 418 I CA 1.572 63.016 61.300 0.241 0.000 1.433 418 I CB -0.346 37.782 38.000 0.215 0.000 1.082 418 I HN 0.563 nan 8.210 nan 0.000 0.432 419 K N 0.339 120.813 120.400 0.122 0.000 2.155 419 K HA 0.013 4.326 4.320 -0.012 0.000 0.203 419 K C 2.289 178.981 176.600 0.155 0.000 1.052 419 K CA 1.388 57.723 56.287 0.081 0.000 0.948 419 K CB -0.751 31.782 32.500 0.056 0.000 0.728 419 K HN 0.546 nan 8.250 nan 0.000 0.448 420 S N 1.097 116.898 115.700 0.169 0.000 2.406 420 S HA -0.093 4.370 4.470 -0.012 0.000 0.228 420 S C 1.438 176.245 174.600 0.344 0.000 1.020 420 S CA 0.897 59.217 58.200 0.201 0.000 0.965 420 S CB -0.126 63.126 63.200 0.086 0.000 0.798 420 S HN 0.115 nan 8.310 nan 0.000 0.488 421 D N 1.739 122.359 120.400 0.367 0.000 2.144 421 D HA -0.020 4.613 4.640 -0.012 0.000 0.199 421 D C 2.059 178.675 176.300 0.527 0.000 0.984 421 D CA 0.788 55.067 54.000 0.465 0.000 0.834 421 D CB -0.483 40.629 40.800 0.519 0.000 0.955 421 D HN 0.308 nan 8.370 nan 0.000 0.465 422 V N 0.889 120.966 119.914 0.273 0.000 2.343 422 V HA -0.200 3.913 4.120 -0.012 0.000 0.247 422 V C 2.156 178.420 176.094 0.283 0.000 1.051 422 V CA 1.256 63.540 62.300 -0.028 0.000 1.036 422 V CB -0.428 31.189 31.823 -0.344 0.000 0.654 422 V HN 0.407 nan 8.190 nan 0.000 0.451 423 W N 1.126 122.542 121.300 0.195 0.000 2.358 423 W HA -0.211 4.445 4.660 -0.007 0.000 0.303 423 W C 2.410 179.173 176.519 0.408 0.000 1.208 423 W CA 2.206 59.733 57.345 0.304 0.000 1.274 423 W CB -0.427 29.162 29.460 0.216 0.000 1.138 423 W HN 0.298 nan 8.180 nan 0.000 0.515 424 A N 0.232 123.457 122.820 0.675 0.000 1.933 424 A HA -0.229 4.084 4.320 -0.012 0.000 0.218 424 A C 1.914 179.796 177.584 0.496 0.000 1.175 424 A CA 1.543 53.949 52.037 0.615 0.000 0.628 424 A CB -1.619 17.703 19.000 0.537 0.000 0.814 424 A HN 0.363 nan 8.150 nan 0.000 0.444 425 F N 1.331 121.480 119.950 0.332 0.000 2.161 425 F HA -0.083 4.435 4.527 -0.014 0.000 0.300 425 F C 2.218 178.104 175.800 0.144 0.000 1.089 425 F CA 1.427 59.578 58.000 0.253 0.000 1.282 425 F CB -0.555 38.662 39.000 0.361 0.000 1.010 425 F HN 0.201 nan 8.300 nan 0.000 0.485 426 G N -0.121 108.742 108.800 0.105 0.000 2.418 426 G HA2 -0.208 3.744 3.960 -0.012 0.000 0.217 426 G HA3 -0.208 3.744 3.960 -0.012 0.000 0.217 426 G C 1.709 176.652 174.900 0.071 0.000 1.158 426 G CA 1.173 46.120 45.100 -0.255 0.000 0.771 426 G HN 0.332 nan 8.290 nan 0.000 0.545 427 V N 0.930 121.071 119.914 0.378 0.000 2.343 427 V HA -0.131 3.982 4.120 -0.012 0.000 0.247 427 V C 2.665 178.892 176.094 0.222 0.000 1.051 427 V CA 1.516 63.971 62.300 0.257 0.000 1.036 427 V CB -0.537 31.227 31.823 -0.099 0.000 0.654 427 V HN 0.346 nan 8.190 nan 0.000 0.451 428 L N -0.179 121.164 121.223 0.200 0.000 2.079 428 L HA -0.142 4.191 4.340 -0.012 0.000 0.210 428 L C 2.162 178.984 176.870 -0.081 0.000 1.081 428 L CA 1.780 56.691 54.840 0.118 0.000 0.752 428 L CB -0.694 41.381 42.059 0.027 0.000 0.896 428 L HN 0.213 nan 8.230 nan 0.000 0.433 429 L N -2.152 118.902 121.223 -0.282 0.000 2.083 429 L HA -0.252 4.081 4.340 -0.012 0.000 0.209 429 L C 2.378 179.231 176.870 -0.027 0.000 1.083 429 L CA 1.711 56.396 54.840 -0.259 0.000 0.752 429 L CB -0.600 41.270 42.059 -0.315 0.000 0.899 429 L HN 0.512 nan 8.230 nan 0.000 0.433 430 W N 1.111 122.364 121.300 -0.079 0.000 2.388 430 W HA -0.149 4.505 4.660 -0.011 0.000 0.294 430 W C 2.374 178.876 176.519 -0.027 0.000 1.212 430 W CA 1.250 58.588 57.345 -0.012 0.000 1.271 430 W CB 0.129 29.635 29.460 0.075 0.000 1.126 430 W HN 0.085 nan 8.180 nan 0.000 0.535 431 E N 0.282 120.653 120.200 0.286 0.000 2.051 431 E HA -0.264 4.079 4.350 -0.012 0.000 0.192 431 E C 2.062 178.632 176.600 -0.050 0.000 0.991 431 E CA 1.932 58.440 56.400 0.180 0.000 0.799 431 E CB -0.538 29.334 29.700 0.287 0.000 0.748 431 E HN 0.359 nan 8.360 nan 0.000 0.449 432 I N 1.239 121.755 120.570 -0.090 0.000 2.179 432 I HA -0.273 3.890 4.170 -0.012 0.000 0.242 432 I C 2.564 178.476 176.117 -0.342 0.000 1.088 432 I CA 1.060 62.243 61.300 -0.194 0.000 1.357 432 I CB -0.313 37.577 38.000 -0.185 0.000 1.051 432 I HN 0.073 nan 8.210 nan 0.000 0.409 433 A N 0.362 122.993 122.820 -0.315 0.000 1.972 433 A HA -0.190 4.123 4.320 -0.012 0.000 0.219 433 A C 2.193 179.526 177.584 -0.417 0.000 1.169 433 A CA 2.189 54.012 52.037 -0.357 0.000 0.635 433 A CB -0.993 17.827 19.000 -0.301 0.000 0.810 433 A HN 0.537 nan 8.150 nan 0.000 0.446 434 T N -6.401 107.867 114.554 -0.476 0.000 3.145 434 T HA 0.263 4.606 4.350 -0.012 0.000 0.255 434 T C 0.203 174.859 174.700 -0.073 0.000 1.039 434 T CA 0.058 61.933 62.100 -0.376 0.000 0.928 434 T CB -0.706 67.731 68.868 -0.718 0.000 1.029 434 T HN 0.482 nan 8.240 nan 0.000 0.554 435 Y N 1.254 121.467 120.300 -0.144 0.000 3.305 435 Y HA -0.120 4.423 4.550 -0.011 0.000 0.212 435 Y C 1.432 177.311 175.900 -0.035 0.000 1.248 435 Y CA 0.894 58.949 58.100 -0.075 0.000 1.359 435 Y CB -2.053 36.361 38.460 -0.077 0.000 1.407 435 Y HN 0.726 nan 8.280 nan 0.000 0.572 436 G N -1.114 107.725 108.800 0.065 0.000 2.130 436 G HA2 -0.294 3.659 3.960 -0.012 0.000 0.216 436 G HA3 -0.294 3.659 3.960 -0.012 0.000 0.216 436 G C 0.260 175.254 174.900 0.157 0.000 0.999 436 G CA -0.125 45.053 45.100 0.129 0.000 0.686 436 G HN 0.383 nan 8.290 nan 0.000 0.515 437 M N 1.039 120.704 119.600 0.109 0.000 2.252 437 M HA 0.242 4.715 4.480 -0.012 0.000 0.333 437 M C 1.295 177.825 176.300 0.383 0.000 1.111 437 M CA 0.423 55.842 55.300 0.197 0.000 1.140 437 M CB 0.769 33.443 32.600 0.122 0.000 1.538 437 M HN 0.262 nan 8.290 nan 0.000 0.448 438 S N 3.096 118.991 115.700 0.325 0.000 2.533 438 S HA 0.231 4.694 4.470 -0.012 0.000 0.282 438 S C -2.198 172.540 174.600 0.231 0.000 1.304 438 S CA -1.379 57.000 58.200 0.299 0.000 1.063 438 S CB 0.320 63.652 63.200 0.220 0.000 0.881 438 S HN 0.302 nan 8.310 nan 0.000 0.493 439 P HA 0.107 nan 4.420 nan 0.000 0.269 439 P C -0.790 176.257 177.300 -0.421 0.000 1.217 439 P CA 0.111 62.806 63.100 -0.674 0.000 0.783 439 P CB -0.102 31.087 31.700 -0.851 0.000 0.898 440 Y N -1.464 118.436 120.300 -0.666 0.000 3.001 440 Y HA -0.171 4.371 4.550 -0.013 0.000 0.199 440 Y C -1.527 174.284 175.900 -0.148 0.000 1.320 440 Y CA -0.469 57.431 58.100 -0.334 0.000 0.974 440 Y CB -2.226 36.067 38.460 -0.277 0.000 1.291 440 Y HN 0.364 nan 8.280 nan 0.000 0.465 441 P HA 0.136 nan 4.420 nan 0.000 0.263 441 P C 1.146 178.489 177.300 0.072 0.000 1.195 441 P CA 1.695 64.850 63.100 0.092 0.000 0.762 441 P CB 1.099 32.893 31.700 0.157 0.000 0.799 442 G N 3.043 111.877 108.800 0.058 0.000 2.162 442 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.260 442 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.260 442 G C 0.062 174.967 174.900 0.009 0.000 0.976 442 G CA -0.238 44.883 45.100 0.035 0.000 0.655 442 G HN 0.526 nan 8.290 nan 0.000 0.533 443 I N 1.520 122.092 120.570 0.002 0.000 2.336 443 I HA 0.248 4.410 4.170 -0.012 0.000 0.292 443 I C -0.201 175.884 176.117 -0.054 0.000 0.991 443 I CA -0.940 60.333 61.300 -0.046 0.000 1.227 443 I CB 1.042 39.000 38.000 -0.070 0.000 1.366 443 I HN -0.044 nan 8.210 nan 0.000 0.466 444 D N 6.145 126.508 120.400 -0.061 0.000 2.458 444 D HA 0.009 4.642 4.640 -0.012 0.000 0.243 444 D C 1.102 177.353 176.300 -0.080 0.000 1.146 444 D CA -0.124 53.845 54.000 -0.053 0.000 0.877 444 D CB 1.478 42.251 40.800 -0.046 0.000 1.176 444 D HN 0.313 nan 8.370 nan 0.000 0.461 445 L N 2.565 123.751 121.223 -0.062 0.000 2.189 445 L HA -0.244 4.089 4.340 -0.012 0.000 0.214 445 L C 2.482 179.299 176.870 -0.088 0.000 1.097 445 L CA 1.502 56.293 54.840 -0.082 0.000 0.764 445 L CB -1.019 41.019 42.059 -0.036 0.000 0.900 445 L HN 0.430 nan 8.230 nan 0.000 0.436 446 S N -2.028 113.634 115.700 -0.063 0.000 2.522 446 S HA -0.081 4.381 4.470 -0.012 0.000 0.227 446 S C 1.572 176.138 174.600 -0.057 0.000 0.986 446 S CA 0.348 58.517 58.200 -0.052 0.000 0.929 446 S CB -0.185 62.993 63.200 -0.036 0.000 0.769 446 S HN 0.603 nan 8.310 nan 0.000 0.529 447 Q N 0.168 119.917 119.800 -0.085 0.000 2.247 447 Q HA 0.264 4.597 4.340 -0.012 0.000 0.211 447 Q C 1.599 177.523 176.000 -0.127 0.000 0.861 447 Q CA 0.057 55.806 55.803 -0.091 0.000 0.949 447 Q CB 0.263 28.936 28.738 -0.108 0.000 1.115 447 Q HN 0.425 nan 8.270 nan 0.000 0.507 448 V N 0.541 120.348 119.914 -0.177 0.000 2.255 448 V HA -0.316 3.797 4.120 -0.012 0.000 0.247 448 V C 1.927 177.929 176.094 -0.153 0.000 1.051 448 V CA 2.133 64.261 62.300 -0.286 0.000 1.018 448 V CB -0.657 30.910 31.823 -0.427 0.000 0.641 448 V HN 0.395 nan 8.190 nan 0.000 0.445 449 Y N 0.887 121.087 120.300 -0.168 0.000 2.145 449 Y HA -0.240 4.302 4.550 -0.013 0.000 0.286 449 Y C 2.629 178.525 175.900 -0.005 0.000 1.145 449 Y CA 2.189 60.237 58.100 -0.087 0.000 1.148 449 Y CB -0.131 38.270 38.460 -0.098 0.000 0.981 449 Y HN 0.326 nan 8.280 nan 0.000 0.507 450 E N 0.019 120.283 120.200 0.107 0.000 2.077 450 E HA -0.228 4.115 4.350 -0.012 0.000 0.193 450 E C 2.226 178.797 176.600 -0.049 0.000 0.989 450 E CA 1.465 57.887 56.400 0.037 0.000 0.800 450 E CB -0.306 29.414 29.700 0.032 0.000 0.746 450 E HN 0.501 nan 8.360 nan 0.000 0.452 451 L N 0.634 121.817 121.223 -0.067 0.000 1.989 451 L HA -0.252 4.081 4.340 -0.012 0.000 0.211 451 L C 2.516 179.423 176.870 0.061 0.000 1.071 451 L CA 1.136 55.950 54.840 -0.043 0.000 0.749 451 L CB -0.455 41.507 42.059 -0.161 0.000 0.890 451 L HN 0.183 nan 8.230 nan 0.000 0.431 452 L N -0.599 120.656 121.223 0.053 0.000 2.131 452 L HA -0.233 4.100 4.340 -0.012 0.000 0.210 452 L C 2.519 179.428 176.870 0.066 0.000 1.092 452 L CA 1.231 56.172 54.840 0.167 0.000 0.759 452 L CB -0.538 41.641 42.059 0.200 0.000 0.903 452 L HN 0.335 nan 8.230 nan 0.000 0.435 453 E N 0.614 120.723 120.200 -0.153 0.000 2.204 453 E HA -0.202 4.141 4.350 -0.012 0.000 0.194 453 E C 1.741 178.120 176.600 -0.369 0.000 0.989 453 E CA 0.890 56.980 56.400 -0.517 0.000 0.824 453 E CB 0.202 29.664 29.700 -0.398 0.000 0.756 453 E HN 0.402 nan 8.360 nan 0.000 0.477 454 K N -0.013 120.295 120.400 -0.152 0.000 2.444 454 K HA -0.030 4.283 4.320 -0.012 0.000 0.193 454 K C 0.015 176.594 176.600 -0.036 0.000 1.024 454 K CA 0.639 56.875 56.287 -0.086 0.000 1.077 454 K CB 0.380 32.866 32.500 -0.024 0.000 0.833 454 K HN 0.043 nan 8.250 nan 0.000 0.517 455 D N -1.338 119.052 120.400 -0.016 0.000 3.103 455 D HA -0.228 4.404 4.640 -0.012 0.000 0.211 455 D C -0.739 175.615 176.300 0.090 0.000 1.100 455 D CA 0.344 54.370 54.000 0.045 0.000 0.961 455 D CB -1.496 39.309 40.800 0.009 0.000 1.093 455 D HN 0.348 nan 8.370 nan 0.000 0.427 456 Y N 1.445 121.759 120.300 0.024 0.000 2.511 456 Y HA 0.423 4.965 4.550 -0.013 0.000 0.332 456 Y C 0.242 176.179 175.900 0.062 0.000 1.177 456 Y CA 0.266 58.390 58.100 0.040 0.000 1.422 456 Y CB 0.416 38.889 38.460 0.021 0.000 1.271 456 Y HN -0.104 nan 8.280 nan 0.000 0.550 457 R N 5.945 126.012 120.500 -0.722 0.000 2.771 457 R HA 0.336 4.669 4.340 -0.012 0.000 0.274 457 R C -0.781 175.039 176.300 -0.800 0.000 0.987 457 R CA -1.247 54.532 56.100 -0.536 0.000 0.908 457 R CB 1.708 31.930 30.300 -0.129 0.000 1.213 457 R HN 0.872 nan 8.270 nan 0.000 0.468 458 M N 2.232 121.460 119.600 -0.620 0.000 2.248 458 M HA -0.057 4.416 4.480 -0.012 0.000 0.343 458 M C 1.069 177.388 176.300 0.032 0.000 1.243 458 M CA 0.921 55.972 55.300 -0.415 0.000 1.025 458 M CB 0.108 32.206 32.600 -0.837 0.000 1.759 458 M HN 0.447 nan 8.290 nan 0.000 0.452 459 E N 3.658 123.901 120.200 0.071 0.000 2.371 459 E HA 0.184 4.527 4.350 -0.012 0.000 0.257 459 E C -0.299 176.299 176.600 -0.002 0.000 1.134 459 E CA -0.838 55.603 56.400 0.068 0.000 0.919 459 E CB 0.705 30.417 29.700 0.020 0.000 1.025 459 E HN 0.586 nan 8.360 nan 0.000 0.438 460 R N 1.970 122.086 120.500 -0.640 0.000 2.484 460 R HA 0.111 4.444 4.340 -0.012 0.000 0.293 460 R C -2.074 174.066 176.300 -0.268 0.000 1.023 460 R CA -1.145 54.462 56.100 -0.822 0.000 1.037 460 R CB 0.111 29.706 30.300 -1.175 0.000 0.951 460 R HN 0.427 nan 8.270 nan 0.000 0.418 461 P HA 0.029 nan 4.420 nan 0.000 0.274 461 P C -1.113 176.093 177.300 -0.157 0.000 1.231 461 P CA -0.397 62.591 63.100 -0.187 0.000 0.790 461 P CB 0.647 32.106 31.700 -0.402 0.000 0.951 462 E N 1.022 121.153 120.200 -0.114 0.000 2.465 462 E HA 0.251 4.594 4.350 -0.012 0.000 0.260 462 E C 1.334 177.891 176.600 -0.073 0.000 0.980 462 E CA 1.599 57.951 56.400 -0.080 0.000 0.927 462 E CB -0.701 28.968 29.700 -0.052 0.000 0.934 462 E HN 0.710 nan 8.360 nan 0.000 0.459 463 G N 3.146 111.911 108.800 -0.058 0.000 2.234 463 G HA2 -0.349 3.604 3.960 -0.012 0.000 0.260 463 G HA3 -0.349 3.604 3.960 -0.012 0.000 0.260 463 G C 0.495 175.368 174.900 -0.046 0.000 0.987 463 G CA 0.062 45.140 45.100 -0.038 0.000 0.625 463 G HN 0.836 nan 8.290 nan 0.000 0.532 464 C N 4.264 123.519 119.300 -0.075 0.000 2.629 464 C HA 0.590 5.043 4.460 -0.012 0.000 0.410 464 C C -0.980 173.992 174.990 -0.030 0.000 1.339 464 C CA -1.501 57.481 59.018 -0.061 0.000 1.810 464 C CB 0.095 27.787 27.740 -0.080 0.000 2.549 464 C HN 0.446 nan 8.230 nan 0.000 0.589 465 P HA 0.146 nan 4.420 nan 0.000 0.272 465 P C 0.356 177.669 177.300 0.021 0.000 1.223 465 P CA 0.318 63.420 63.100 0.002 0.000 0.784 465 P CB 0.583 32.286 31.700 0.005 0.000 0.923 466 E N 2.491 122.700 120.200 0.016 0.000 2.110 466 E HA -0.205 4.137 4.350 -0.012 0.000 0.193 466 E C 2.237 178.862 176.600 0.043 0.000 0.988 466 E CA 2.404 58.832 56.400 0.046 0.000 0.804 466 E CB -0.778 28.937 29.700 0.025 0.000 0.745 466 E HN 0.465 nan 8.360 nan 0.000 0.458 467 K N -0.032 120.364 120.400 -0.008 0.000 2.148 467 K HA -0.038 4.275 4.320 -0.012 0.000 0.204 467 K C 2.213 178.761 176.600 -0.087 0.000 1.050 467 K CA 1.424 57.677 56.287 -0.056 0.000 0.942 467 K CB -0.962 31.489 32.500 -0.083 0.000 0.724 467 K HN 0.104 nan 8.250 nan 0.000 0.446 468 V N -0.629 119.257 119.914 -0.047 0.000 2.379 468 V HA -0.163 3.950 4.120 -0.012 0.000 0.245 468 V C 2.347 178.445 176.094 0.008 0.000 1.044 468 V CA 1.449 63.732 62.300 -0.029 0.000 1.036 468 V CB -0.644 31.215 31.823 0.059 0.000 0.664 468 V HN 0.652 nan 8.190 nan 0.000 0.453 469 Y N 1.335 121.584 120.300 -0.086 0.000 2.256 469 Y HA -0.225 4.318 4.550 -0.011 0.000 0.288 469 Y C 2.470 178.289 175.900 -0.135 0.000 1.155 469 Y CA 1.865 59.904 58.100 -0.102 0.000 1.203 469 Y CB -0.185 38.241 38.460 -0.055 0.000 0.980 469 Y HN 0.385 nan 8.280 nan 0.000 0.530 470 E N -0.280 119.841 120.200 -0.132 0.000 2.072 470 E HA -0.201 4.142 4.350 -0.012 0.000 0.191 470 E C 2.293 178.735 176.600 -0.264 0.000 0.985 470 E CA 1.203 57.474 56.400 -0.215 0.000 0.801 470 E CB -0.296 29.338 29.700 -0.109 0.000 0.750 470 E HN 0.450 nan 8.360 nan 0.000 0.452 471 L N 0.476 121.571 121.223 -0.214 0.000 2.046 471 L HA -0.207 4.126 4.340 -0.012 0.000 0.208 471 L C 2.621 179.312 176.870 -0.298 0.000 1.077 471 L CA 0.953 55.682 54.840 -0.185 0.000 0.747 471 L CB -0.207 41.789 42.059 -0.104 0.000 0.896 471 L HN 0.304 nan 8.230 nan 0.000 0.432 472 M N -0.922 118.425 119.600 -0.421 0.000 2.082 472 M HA -0.264 4.209 4.480 -0.012 0.000 0.258 472 M C 2.409 178.013 176.300 -1.160 0.000 1.069 472 M CA 1.774 56.572 55.300 -0.837 0.000 1.102 472 M CB -0.146 31.999 32.600 -0.758 0.000 1.336 472 M HN 0.090 nan 8.290 nan 0.000 0.404 473 R N -0.037 119.961 120.500 -0.837 0.000 2.115 473 R HA -0.035 4.298 4.340 -0.012 0.000 0.230 473 R C 2.148 178.245 176.300 -0.337 0.000 1.111 473 R CA 1.455 57.219 56.100 -0.560 0.000 0.976 473 R CB -0.957 29.051 30.300 -0.487 0.000 0.870 473 R HN 0.546 nan 8.270 nan 0.000 0.445 474 A N 0.247 122.884 122.820 -0.306 0.000 1.933 474 A HA -0.158 4.155 4.320 -0.012 0.000 0.218 474 A C 2.503 179.987 177.584 -0.168 0.000 1.175 474 A CA 1.425 53.356 52.037 -0.176 0.000 0.628 474 A CB -0.785 18.128 19.000 -0.144 0.000 0.814 474 A HN 0.399 nan 8.150 nan 0.000 0.444 475 C N -2.364 116.752 119.300 -0.307 0.000 2.419 475 C HA -0.101 4.352 4.460 -0.012 0.000 0.283 475 C C 1.465 176.345 174.990 -0.183 0.000 1.373 475 C CA 0.069 58.928 59.018 -0.265 0.000 1.781 475 C CB -1.426 26.084 27.740 -0.385 0.000 1.886 475 C HN 0.817 nan 8.230 nan 0.000 0.520 476 W N 0.355 121.424 121.300 -0.385 0.000 3.102 476 W HA 0.303 4.953 4.660 -0.015 0.000 0.401 476 W C 0.477 176.958 176.519 -0.064 0.000 1.070 476 W CA -0.723 56.193 57.345 -0.715 0.000 1.921 476 W CB -1.040 27.863 29.460 -0.928 0.000 1.118 476 W HN 0.341 nan 8.180 nan 0.000 0.647 477 Q N 0.412 120.352 119.800 0.234 0.000 2.304 477 Q HA -0.154 4.179 4.340 -0.012 0.000 0.301 477 Q C 1.483 177.765 176.000 0.471 0.000 1.063 477 Q CA 0.425 56.404 55.803 0.295 0.000 0.947 477 Q CB 0.909 29.752 28.738 0.176 0.000 1.201 477 Q HN 0.363 nan 8.270 nan 0.000 0.389 478 W N 4.013 125.468 121.300 0.258 0.000 2.335 478 W HA -0.171 4.487 4.660 -0.002 0.000 0.311 478 W C 0.402 177.008 176.519 0.143 0.000 1.213 478 W CA 0.981 58.449 57.345 0.203 0.000 1.274 478 W CB 0.259 29.781 29.460 0.104 0.000 1.148 478 W HN 0.553 nan 8.180 nan 0.000 0.498 479 N N 1.352 120.220 118.700 0.279 0.000 2.422 479 N HA 0.052 4.785 4.740 -0.012 0.000 0.264 479 N C -1.517 174.045 175.510 0.086 0.000 1.063 479 N CA -1.661 51.475 53.050 0.144 0.000 0.959 479 N CB 1.322 39.920 38.487 0.185 0.000 1.087 479 N HN -0.109 nan 8.380 nan 0.000 0.483 480 P HA -0.167 nan 4.420 nan 0.000 0.216 480 P C 1.115 178.443 177.300 0.047 0.000 1.150 480 P CA 1.344 64.469 63.100 0.040 0.000 0.837 480 P CB 0.027 31.730 31.700 0.006 0.000 0.786 481 S N -0.933 114.793 115.700 0.043 0.000 2.469 481 S HA -0.135 4.328 4.470 -0.012 0.000 0.238 481 S C 1.479 176.102 174.600 0.038 0.000 0.998 481 S CA 1.167 59.388 58.200 0.036 0.000 0.957 481 S CB -1.063 62.158 63.200 0.035 0.000 0.764 481 S HN 0.047 nan 8.310 nan 0.000 0.514 482 D N 1.310 121.744 120.400 0.058 0.000 2.355 482 D HA 0.136 4.769 4.640 -0.012 0.000 0.218 482 D C 0.587 176.910 176.300 0.039 0.000 1.004 482 D CA 0.249 54.282 54.000 0.055 0.000 0.880 482 D CB 0.009 40.860 40.800 0.086 0.000 0.911 482 D HN 0.516 nan 8.370 nan 0.000 0.528 483 R N 1.534 122.056 120.500 0.036 0.000 2.490 483 R HA 0.258 4.591 4.340 -0.012 0.000 0.278 483 R C -2.125 174.146 176.300 -0.048 0.000 1.069 483 R CA -1.336 54.765 56.100 0.001 0.000 1.080 483 R CB 0.408 30.724 30.300 0.025 0.000 1.030 483 R HN -0.002 nan 8.270 nan 0.000 0.491 484 P HA -0.020 nan 4.420 nan 0.000 0.272 484 P C -0.508 176.697 177.300 -0.159 0.000 1.240 484 P CA -0.311 62.730 63.100 -0.098 0.000 0.791 484 P CB 0.689 32.331 31.700 -0.097 0.000 0.978 485 S N -0.363 115.266 115.700 -0.118 0.000 2.652 485 S HA 0.292 4.754 4.470 -0.012 0.000 0.270 485 S C 0.990 175.498 174.600 -0.153 0.000 1.243 485 S CA -0.414 57.709 58.200 -0.130 0.000 0.999 485 S CB 0.051 63.236 63.200 -0.024 0.000 0.973 485 S HN 0.289 nan 8.310 nan 0.000 0.544 486 F N 0.557 120.476 119.950 -0.052 0.000 2.293 486 F HA 0.054 4.570 4.527 -0.018 0.000 0.300 486 F C 2.749 178.536 175.800 -0.022 0.000 1.086 486 F CA 0.955 58.895 58.000 -0.101 0.000 1.375 486 F CB -0.561 38.356 39.000 -0.137 0.000 1.045 486 F HN 0.784 nan 8.300 nan 0.000 0.516 487 A N 0.405 123.330 122.820 0.175 0.000 1.883 487 A HA -0.244 4.069 4.320 -0.012 0.000 0.217 487 A C 2.032 179.689 177.584 0.121 0.000 1.186 487 A CA 2.035 54.160 52.037 0.147 0.000 0.624 487 A CB -0.779 18.277 19.000 0.093 0.000 0.822 487 A HN 0.422 nan 8.150 nan 0.000 0.444 488 E N -0.395 119.842 120.200 0.063 0.000 2.077 488 E HA -0.161 4.182 4.350 -0.012 0.000 0.193 488 E C 1.884 178.515 176.600 0.053 0.000 0.989 488 E CA 1.330 57.750 56.400 0.033 0.000 0.800 488 E CB -0.322 29.374 29.700 -0.005 0.000 0.746 488 E HN 0.707 nan 8.360 nan 0.000 0.452 489 I N 0.537 121.149 120.570 0.071 0.000 2.179 489 I HA -0.277 3.886 4.170 -0.012 0.000 0.242 489 I C 2.590 178.885 176.117 0.297 0.000 1.088 489 I CA 1.390 62.778 61.300 0.146 0.000 1.357 489 I CB -0.254 37.778 38.000 0.054 0.000 1.051 489 I HN 0.163 nan 8.210 nan 0.000 0.409 490 H N 0.803 119.969 119.070 0.159 0.000 2.387 490 H HA -0.202 4.347 4.556 -0.011 0.000 0.299 490 H C 2.184 177.619 175.328 0.178 0.000 1.090 490 H CA 1.973 58.130 56.048 0.182 0.000 1.332 490 H CB -0.129 29.700 29.762 0.110 0.000 1.386 490 H HN 0.314 nan 8.280 nan 0.000 0.516 491 Q N -0.193 119.591 119.800 -0.026 0.000 2.061 491 Q HA -0.174 4.159 4.340 -0.012 0.000 0.204 491 Q C 2.386 178.348 176.000 -0.063 0.000 0.984 491 Q CA 1.671 57.410 55.803 -0.105 0.000 0.846 491 Q CB -0.312 28.410 28.738 -0.026 0.000 0.902 491 Q HN 0.595 nan 8.270 nan 0.000 0.421 492 A N -0.062 122.742 122.820 -0.028 0.000 1.902 492 A HA -0.180 4.133 4.320 -0.012 0.000 0.217 492 A C 1.767 179.269 177.584 -0.136 0.000 1.181 492 A CA 1.355 53.331 52.037 -0.102 0.000 0.623 492 A CB -0.927 17.976 19.000 -0.162 0.000 0.818 492 A HN 0.475 nan 8.150 nan 0.000 0.443 493 F N -0.291 119.688 119.950 0.049 0.000 2.146 493 F HA -0.102 4.418 4.527 -0.012 0.000 0.298 493 F C 2.395 178.263 175.800 0.113 0.000 1.096 493 F CA 1.749 59.812 58.000 0.104 0.000 1.275 493 F CB -0.412 38.689 39.000 0.168 0.000 1.008 493 F HN 0.249 nan 8.300 nan 0.000 0.480 494 E N 0.080 120.383 120.200 0.171 0.000 2.070 494 E HA -0.186 4.157 4.350 -0.012 0.000 0.197 494 E C 2.144 178.830 176.600 0.143 0.000 1.004 494 E CA 2.186 58.670 56.400 0.141 0.000 0.805 494 E CB -0.627 29.020 29.700 -0.089 0.000 0.744 494 E HN 0.246 nan 8.360 nan 0.000 0.451 495 T N 0.319 114.902 114.554 0.048 0.000 2.622 495 T HA -0.209 4.134 4.350 -0.012 0.000 0.266 495 T C 1.929 176.651 174.700 0.037 0.000 1.047 495 T CA 1.954 64.065 62.100 0.019 0.000 1.159 495 T CB -0.302 68.552 68.868 -0.024 0.000 0.863 495 T HN 0.200 nan 8.240 nan 0.000 0.422 496 M N -0.072 119.549 119.600 0.034 0.000 2.149 496 M HA -0.034 4.439 4.480 -0.012 0.000 0.261 496 M C 2.118 178.503 176.300 0.141 0.000 1.064 496 M CA 1.666 56.991 55.300 0.042 0.000 1.102 496 M CB -0.490 32.094 32.600 -0.026 0.000 1.369 496 M HN 0.268 nan 8.290 nan 0.000 0.408 497 F N 0.978 120.982 119.950 0.090 0.000 2.146 497 F HA -0.251 4.270 4.527 -0.010 0.000 0.298 497 F C 2.565 178.400 175.800 0.058 0.000 1.096 497 F CA 1.239 59.306 58.000 0.113 0.000 1.275 497 F CB -0.007 39.101 39.000 0.180 0.000 1.008 497 F HN 0.086 nan 8.300 nan 0.000 0.480 498 Q N 0.567 120.308 119.800 -0.098 0.000 2.079 498 Q HA -0.225 4.108 4.340 -0.012 0.000 0.200 498 Q C 2.079 177.967 176.000 -0.186 0.000 0.974 498 Q CA 1.736 57.405 55.803 -0.224 0.000 0.840 498 Q CB -0.535 28.165 28.738 -0.063 0.000 0.898 498 Q HN 0.563 nan 8.270 nan 0.000 0.430 499 E N 0.335 120.477 120.200 -0.096 0.000 2.058 499 E HA -0.155 4.188 4.350 -0.012 0.000 0.194 499 E C 2.045 178.591 176.600 -0.090 0.000 0.997 499 E CA 1.497 57.853 56.400 -0.074 0.000 0.801 499 E CB -0.050 29.627 29.700 -0.039 0.000 0.746 499 E HN 0.201 nan 8.360 nan 0.000 0.450 500 S N -0.810 114.836 115.700 -0.090 0.000 2.387 500 S HA -0.102 4.361 4.470 -0.012 0.000 0.226 500 S C 2.033 176.545 174.600 -0.147 0.000 1.026 500 S CA 1.407 59.565 58.200 -0.070 0.000 0.972 500 S CB -0.173 63.039 63.200 0.021 0.000 0.814 500 S HN 0.181 nan 8.310 nan 0.000 0.477 501 S N 1.383 116.890 115.700 -0.323 0.000 2.368 501 S HA 0.018 4.481 4.470 -0.012 0.000 0.225 501 S C 1.713 176.193 174.600 -0.201 0.000 1.030 501 S CA 1.414 59.397 58.200 -0.363 0.000 0.999 501 S CB -0.453 62.357 63.200 -0.651 0.000 0.844 501 S HN 0.533 nan 8.310 nan 0.000 0.459 502 I N 1.099 121.567 120.570 -0.169 0.000 2.099 502 I HA -0.200 3.963 4.170 -0.012 0.000 0.239 502 I C 2.683 178.755 176.117 -0.075 0.000 1.066 502 I CA 1.376 62.613 61.300 -0.105 0.000 1.324 502 I CB -0.467 37.482 38.000 -0.085 0.000 1.037 502 I HN 0.305 nan 8.210 nan 0.000 0.401 503 S N 0.049 115.708 115.700 -0.068 0.000 2.419 503 S HA -0.274 4.189 4.470 -0.012 0.000 0.235 503 S C 1.632 176.209 174.600 -0.038 0.000 1.019 503 S CA 2.203 60.376 58.200 -0.045 0.000 0.982 503 S CB -0.368 62.810 63.200 -0.036 0.000 0.789 503 S HN 0.483 nan 8.310 nan 0.000 0.490 504 D N 0.144 120.515 120.400 -0.049 0.000 2.149 504 D HA 0.007 4.640 4.640 -0.012 0.000 0.206 504 D C 2.001 178.282 176.300 -0.032 0.000 0.967 504 D CA 0.948 54.928 54.000 -0.034 0.000 0.848 504 D CB -0.235 40.542 40.800 -0.037 0.000 0.998 504 D HN 0.322 nan 8.370 nan 0.000 0.474 505 E N -0.493 119.680 120.200 -0.046 0.000 2.160 505 E HA -0.110 4.233 4.350 -0.012 0.000 0.195 505 E C 2.031 178.615 176.600 -0.027 0.000 0.991 505 E CA 0.504 56.883 56.400 -0.036 0.000 0.810 505 E CB -0.059 29.613 29.700 -0.047 0.000 0.742 505 E HN 0.150 nan 8.360 nan 0.000 0.466 506 V N 0.336 120.233 119.914 -0.029 0.000 2.270 506 V HA -0.221 3.892 4.120 -0.012 0.000 0.245 506 V C 1.926 178.010 176.094 -0.016 0.000 1.043 506 V CA 2.014 64.301 62.300 -0.022 0.000 1.014 506 V CB -0.369 31.440 31.823 -0.024 0.000 0.645 506 V HN 0.262 nan 8.190 nan 0.000 0.447 507 E N 0.282 120.473 120.200 -0.015 0.000 2.150 507 E HA -0.214 4.129 4.350 -0.012 0.000 0.193 507 E C 2.237 178.833 176.600 -0.006 0.000 0.985 507 E CA 1.206 57.600 56.400 -0.010 0.000 0.814 507 E CB -0.086 29.610 29.700 -0.008 0.000 0.752 507 E HN 0.696 nan 8.360 nan 0.000 0.466 508 K N 0.759 121.155 120.400 -0.006 0.000 2.167 508 K HA -0.090 4.223 4.320 -0.012 0.000 0.203 508 K C 1.600 178.198 176.600 -0.003 0.000 1.052 508 K CA 1.000 57.286 56.287 -0.002 0.000 0.956 508 K CB 0.120 32.620 32.500 0.000 0.000 0.735 508 K HN -0.133 nan 8.250 nan 0.000 0.451 509 E N 1.572 121.768 120.200 -0.006 0.000 2.461 509 E HA 0.059 4.402 4.350 -0.012 0.000 0.196 509 E C -0.505 176.092 176.600 -0.005 0.000 1.129 509 E CA 0.129 56.525 56.400 -0.006 0.000 0.902 509 E CB -0.264 29.430 29.700 -0.009 0.000 0.963 509 E HN 0.333 nan 8.360 nan 0.000 0.503 510 L N 0.565 121.785 121.223 -0.004 0.000 2.321 510 L HA 0.548 4.881 4.340 -0.012 0.000 0.272 510 L C 0.560 177.429 176.870 -0.002 0.000 1.050 510 L CA -0.279 54.559 54.840 -0.003 0.000 0.893 510 L CB 0.405 42.462 42.059 -0.004 0.000 1.272 510 L HN 0.245 nan 8.230 nan 0.000 0.435 511 G N 0.000 108.799 108.800 -0.001 0.000 5.446 511 G HA2 0.000 3.953 3.960 -0.012 0.000 0.244 511 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 511 G CA 0.000 45.100 45.100 0.001 0.000 0.502 511 G HN 0.000 nan 8.290 nan 0.000 0.925