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 2nv7_1_B DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMXX DATA SEQUENCE XXXXXXXXDS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNA 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.805 176.870 -0.109 0.000 1.165 263 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 263 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 264 S N 3.678 119.295 115.700 -0.140 0.000 2.603 264 S HA 0.556 5.022 4.470 -0.006 0.000 0.268 264 S C -1.992 172.429 174.600 -0.298 0.000 1.317 264 S CA -0.663 57.416 58.200 -0.201 0.000 1.012 264 S CB 0.958 64.026 63.200 -0.219 0.000 0.926 264 S HN 0.578 nan 8.310 nan 0.000 0.539 265 P HA -0.148 nan 4.420 nan 0.000 0.216 265 P C 1.450 178.315 177.300 -0.725 0.000 1.153 265 P CA 1.468 64.275 63.100 -0.488 0.000 0.858 265 P CB 0.044 31.421 31.700 -0.538 0.000 0.789 266 E N -0.291 119.228 120.200 -1.135 0.000 2.072 266 E HA -0.233 4.114 4.350 -0.006 0.000 0.191 266 E C 1.981 178.329 176.600 -0.420 0.000 0.985 266 E CA 1.028 56.802 56.400 -1.044 0.000 0.801 266 E CB -0.251 28.903 29.700 -0.911 0.000 0.750 266 E HN 0.294 nan 8.360 nan 0.000 0.452 267 Q N -0.001 119.608 119.800 -0.318 0.000 2.170 267 Q HA -0.160 4.176 4.340 -0.006 0.000 0.203 267 Q C 2.252 178.162 176.000 -0.149 0.000 0.976 267 Q CA 0.920 56.615 55.803 -0.179 0.000 0.858 267 Q CB -0.054 28.598 28.738 -0.144 0.000 0.907 267 Q HN 0.263 nan 8.270 nan 0.000 0.433 268 L N -0.005 121.109 121.223 -0.181 0.000 2.109 268 L HA -0.105 4.231 4.340 -0.006 0.000 0.207 268 L C 2.047 178.853 176.870 -0.107 0.000 1.086 268 L CA 1.245 56.003 54.840 -0.136 0.000 0.760 268 L CB -0.291 41.682 42.059 -0.143 0.000 0.910 268 L HN -0.032 nan 8.230 nan 0.000 0.437 269 V N -0.795 119.049 119.914 -0.117 0.000 2.358 269 V HA -0.255 3.861 4.120 -0.006 0.000 0.246 269 V C 2.483 178.563 176.094 -0.023 0.000 1.047 269 V CA 1.315 63.590 62.300 -0.043 0.000 1.035 269 V CB -0.552 31.297 31.823 0.044 0.000 0.658 269 V HN 0.318 nan 8.190 nan 0.000 0.452 270 L N -0.031 121.172 121.223 -0.033 0.000 2.083 270 L HA -0.134 4.202 4.340 -0.006 0.000 0.209 270 L C 2.585 179.451 176.870 -0.006 0.000 1.083 270 L CA 2.188 57.026 54.840 -0.003 0.000 0.752 270 L CB -1.506 40.544 42.059 -0.015 0.000 0.899 270 L HN 0.348 nan 8.230 nan 0.000 0.433 271 T N -0.530 114.005 114.554 -0.032 0.000 2.788 271 T HA -0.144 4.202 4.350 -0.006 0.000 0.268 271 T C 2.017 176.710 174.700 -0.012 0.000 1.044 271 T CA 1.097 63.180 62.100 -0.029 0.000 1.139 271 T CB -0.185 68.650 68.868 -0.055 0.000 0.867 271 T HN 0.208 nan 8.240 nan 0.000 0.454 272 L N 0.427 121.641 121.223 -0.016 0.000 2.093 272 L HA 0.045 4.381 4.340 -0.006 0.000 0.208 272 L C 2.464 179.371 176.870 0.063 0.000 1.085 272 L CA 0.783 55.637 54.840 0.023 0.000 0.755 272 L CB -0.550 41.504 42.059 -0.009 0.000 0.904 272 L HN 0.246 nan 8.230 nan 0.000 0.435 273 L N 0.141 121.386 121.223 0.037 0.000 2.012 273 L HA -0.273 4.064 4.340 -0.006 0.000 0.210 273 L C 2.647 179.581 176.870 0.107 0.000 1.073 273 L CA 1.746 56.633 54.840 0.077 0.000 0.748 273 L CB -0.190 41.922 42.059 0.087 0.000 0.891 273 L HN 0.361 nan 8.230 nan 0.000 0.431 274 E N -0.234 120.012 120.200 0.076 0.000 2.077 274 E HA -0.249 4.097 4.350 -0.006 0.000 0.193 274 E C 1.955 178.607 176.600 0.087 0.000 0.989 274 E CA 1.137 57.578 56.400 0.068 0.000 0.800 274 E CB -0.080 29.645 29.700 0.042 0.000 0.746 274 E HN 0.615 nan 8.360 nan 0.000 0.452 275 A N 1.077 123.963 122.820 0.110 0.000 2.121 275 A HA -0.078 4.238 4.320 -0.006 0.000 0.218 275 A C 0.869 178.622 177.584 0.281 0.000 1.154 275 A CA 0.297 52.441 52.037 0.177 0.000 0.679 275 A CB -0.180 18.912 19.000 0.152 0.000 0.795 275 A HN 0.164 nan 8.150 nan 0.000 0.458 276 E N 1.417 121.743 120.200 0.211 0.000 2.652 276 E HA 0.019 4.365 4.350 -0.006 0.000 0.255 276 E C -2.140 174.515 176.600 0.093 0.000 0.952 276 E CA -1.115 55.370 56.400 0.141 0.000 0.947 276 E CB 0.274 30.073 29.700 0.166 0.000 0.912 276 E HN 0.378 nan 8.360 nan 0.000 0.489 277 P HA 0.164 nan 4.420 nan 0.000 0.271 277 P C -2.363 174.919 177.300 -0.029 0.000 1.218 277 P CA -1.105 61.989 63.100 -0.011 0.000 0.780 277 P CB -0.067 31.631 31.700 -0.003 0.000 0.901 278 P HA 0.140 nan 4.420 nan 0.000 0.274 278 P C -0.261 177.047 177.300 0.013 0.000 1.237 278 P CA -0.058 62.979 63.100 -0.105 0.000 0.793 278 P CB 0.529 32.132 31.700 -0.162 0.000 0.977 279 H N -0.469 118.567 119.070 -0.057 0.000 2.764 279 H HA 0.176 4.728 4.556 -0.007 0.000 0.341 279 H C 0.051 175.390 175.328 0.019 0.000 1.072 279 H CA -0.950 55.088 56.048 -0.015 0.000 1.444 279 H CB 0.813 30.569 29.762 -0.010 0.000 1.458 279 H HN 0.113 nan 8.280 nan 0.000 0.572 280 V N 5.922 125.933 119.914 0.162 0.000 2.530 280 V HA 0.038 4.155 4.120 -0.006 0.000 0.282 280 V C 0.396 176.557 176.094 0.112 0.000 1.048 280 V CA -0.273 62.123 62.300 0.160 0.000 0.997 280 V CB 0.782 32.707 31.823 0.169 0.000 0.987 280 V HN 0.484 nan 8.190 nan 0.000 0.477 281 L N 6.075 127.360 121.223 0.103 0.000 2.289 281 L HA 0.646 4.982 4.340 -0.006 0.000 0.285 281 L C -0.468 176.443 176.870 0.068 0.000 1.049 281 L CA -0.310 54.577 54.840 0.078 0.000 0.804 281 L CB 1.385 43.484 42.059 0.068 0.000 1.195 281 L HN 0.537 nan 8.230 nan 0.000 0.428 282 I N 1.453 122.060 120.570 0.062 0.000 2.692 282 I HA 0.351 4.518 4.170 -0.006 0.000 0.293 282 I C -0.487 175.662 176.117 0.053 0.000 1.200 282 I CA 0.220 61.554 61.300 0.057 0.000 1.036 282 I CB 2.364 40.401 38.000 0.061 0.000 1.258 282 I HN 0.430 nan 8.210 nan 0.000 0.421 283 S N 5.722 121.448 115.700 0.043 0.000 2.585 283 S HA 0.526 4.992 4.470 -0.006 0.000 0.277 283 S C -0.233 174.388 174.600 0.036 0.000 1.241 283 S CA -0.569 57.651 58.200 0.033 0.000 1.041 283 S CB 0.928 64.138 63.200 0.017 0.000 0.987 283 S HN 0.618 nan 8.310 nan 0.000 0.512 284 R N 3.246 123.761 120.500 0.025 0.000 2.491 284 R HA 0.215 4.552 4.340 -0.006 0.000 0.283 284 R C -2.141 174.094 176.300 -0.109 0.000 1.072 284 R CA -1.315 54.783 56.100 -0.004 0.000 1.048 284 R CB 0.145 30.438 30.300 -0.012 0.000 0.983 284 R HN 0.357 nan 8.270 nan 0.000 0.450 285 P HA -0.050 nan 4.420 nan 0.000 0.267 285 P C -0.186 176.986 177.300 -0.213 0.000 1.201 285 P CA 0.014 62.998 63.100 -0.194 0.000 0.775 285 P CB 0.901 32.457 31.700 -0.239 0.000 0.854 286 S N 0.743 116.363 115.700 -0.132 0.000 2.348 286 S HA -0.022 4.445 4.470 -0.006 0.000 0.221 286 S C 1.258 175.780 174.600 -0.129 0.000 1.033 286 S CA 1.228 59.364 58.200 -0.108 0.000 1.010 286 S CB -0.529 62.632 63.200 -0.066 0.000 0.891 286 S HN 0.814 nan 8.310 nan 0.000 0.442 287 A N 2.030 124.774 122.820 -0.127 0.000 2.280 287 A HA 0.548 4.865 4.320 -0.006 0.000 0.268 287 A C -2.450 175.025 177.584 -0.182 0.000 1.111 287 A CA -1.312 50.656 52.037 -0.115 0.000 0.814 287 A CB -0.644 18.313 19.000 -0.072 0.000 1.093 287 A HN 0.166 nan 8.150 nan 0.000 0.498 288 P HA 0.245 nan 4.420 nan 0.000 0.272 288 P C -0.660 176.577 177.300 -0.105 0.000 1.223 288 P CA -0.010 63.014 63.100 -0.126 0.000 0.784 288 P CB 0.142 31.826 31.700 -0.027 0.000 0.923 289 F N 0.827 120.779 119.950 0.003 0.000 2.602 289 F HA 0.144 4.667 4.527 -0.007 0.000 0.367 289 F C 1.575 177.373 175.800 -0.003 0.000 1.126 289 F CA 0.774 58.773 58.000 -0.001 0.000 1.321 289 F CB -0.249 38.751 39.000 -0.000 0.000 1.094 289 F HN 0.222 nan 8.300 nan 0.000 0.594 290 T N -1.125 113.569 114.554 0.233 0.000 2.930 290 T HA 0.294 4.640 4.350 -0.006 0.000 0.290 290 T C 0.838 175.602 174.700 0.107 0.000 1.052 290 T CA -0.819 61.354 62.100 0.122 0.000 1.017 290 T CB 1.629 70.543 68.868 0.076 0.000 1.137 290 T HN 0.693 nan 8.240 nan 0.000 0.511 291 E N 0.351 120.584 120.200 0.055 0.000 2.097 291 E HA -0.205 4.141 4.350 -0.006 0.000 0.196 291 E C 2.163 178.785 176.600 0.037 0.000 1.000 291 E CA 1.532 57.949 56.400 0.028 0.000 0.804 291 E CB -0.437 29.274 29.700 0.018 0.000 0.740 291 E HN 0.764 nan 8.360 nan 0.000 0.454 292 A N 0.708 123.557 122.820 0.049 0.000 1.872 292 A HA -0.174 4.142 4.320 -0.006 0.000 0.214 292 A C 2.327 179.953 177.584 0.070 0.000 1.187 292 A CA 1.959 54.026 52.037 0.049 0.000 0.614 292 A CB -0.771 18.254 19.000 0.042 0.000 0.826 292 A HN 0.436 nan 8.150 nan 0.000 0.442 293 S N -0.577 115.187 115.700 0.107 0.000 2.399 293 S HA -0.199 4.268 4.470 -0.006 0.000 0.231 293 S C 2.047 176.780 174.600 0.222 0.000 1.022 293 S CA 1.720 60.013 58.200 0.154 0.000 0.983 293 S CB -0.540 62.757 63.200 0.161 0.000 0.803 293 S HN 0.559 nan 8.310 nan 0.000 0.480 294 M N 0.165 119.874 119.600 0.181 0.000 2.156 294 M HA 0.094 4.570 4.480 -0.006 0.000 0.264 294 M C 1.961 178.214 176.300 -0.079 0.000 1.067 294 M CA 1.309 56.575 55.300 -0.057 0.000 1.131 294 M CB -0.162 32.259 32.600 -0.298 0.000 1.368 294 M HN 0.212 nan 8.290 nan 0.000 0.416 295 M N -0.475 119.112 119.600 -0.021 0.000 2.229 295 M HA -0.121 4.355 4.480 -0.006 0.000 0.264 295 M C 2.178 178.483 176.300 0.008 0.000 1.063 295 M CA 1.468 56.764 55.300 -0.007 0.000 1.114 295 M CB -1.050 31.564 32.600 0.023 0.000 1.387 295 M HN 0.431 nan 8.290 nan 0.000 0.420 296 M N -0.117 119.501 119.600 0.030 0.000 2.254 296 M HA -0.053 4.423 4.480 -0.006 0.000 0.265 296 M C 2.135 178.455 176.300 0.032 0.000 1.066 296 M CA 1.481 56.803 55.300 0.037 0.000 1.123 296 M CB -0.228 32.402 32.600 0.050 0.000 1.388 296 M HN 0.080 nan 8.290 nan 0.000 0.425 297 S N 0.073 115.793 115.700 0.033 0.000 2.371 297 S HA -0.011 4.455 4.470 -0.006 0.000 0.224 297 S C 1.778 176.352 174.600 -0.045 0.000 1.029 297 S CA 1.227 59.440 58.200 0.021 0.000 0.978 297 S CB -0.426 62.819 63.200 0.075 0.000 0.833 297 S HN 0.493 nan 8.310 nan 0.000 0.466 298 L N 1.361 122.521 121.223 -0.105 0.000 2.093 298 L HA -0.089 4.247 4.340 -0.006 0.000 0.208 298 L C 2.920 179.792 176.870 0.004 0.000 1.085 298 L CA 1.556 56.324 54.840 -0.119 0.000 0.755 298 L CB -1.224 40.741 42.059 -0.156 0.000 0.904 298 L HN 0.469 nan 8.230 nan 0.000 0.435 299 T N -3.134 111.431 114.554 0.019 0.000 2.857 299 T HA -0.132 4.214 4.350 -0.006 0.000 0.266 299 T C 1.857 176.578 174.700 0.035 0.000 1.048 299 T CA 0.664 62.789 62.100 0.043 0.000 1.139 299 T CB -0.132 68.757 68.868 0.034 0.000 0.874 299 T HN 0.204 nan 8.240 nan 0.000 0.455 300 K N 0.333 120.751 120.400 0.029 0.000 2.097 300 K HA 0.078 4.394 4.320 -0.006 0.000 0.205 300 K C 2.183 178.803 176.600 0.034 0.000 1.050 300 K CA 1.036 57.341 56.287 0.029 0.000 0.938 300 K CB -0.355 32.164 32.500 0.031 0.000 0.718 300 K HN 0.229 nan 8.250 nan 0.000 0.442 301 L N 1.124 122.373 121.223 0.043 0.000 2.005 301 L HA -0.096 4.241 4.340 -0.006 0.000 0.207 301 L C 2.221 179.138 176.870 0.077 0.000 1.072 301 L CA 1.838 56.717 54.840 0.064 0.000 0.744 301 L CB -0.775 41.332 42.059 0.080 0.000 0.895 301 L HN 0.095 nan 8.230 nan 0.000 0.433 302 A N -0.500 122.377 122.820 0.096 0.000 1.873 302 A HA -0.350 3.967 4.320 -0.006 0.000 0.218 302 A C 2.113 179.726 177.584 0.048 0.000 1.193 302 A CA 2.221 54.331 52.037 0.121 0.000 0.629 302 A CB -1.315 17.792 19.000 0.179 0.000 0.826 302 A HN 0.623 nan 8.150 nan 0.000 0.447 303 D N -0.750 119.654 120.400 0.007 0.000 2.116 303 D HA -0.181 4.455 4.640 -0.006 0.000 0.193 303 D C 1.951 178.223 176.300 -0.045 0.000 0.998 303 D CA 1.920 55.895 54.000 -0.042 0.000 0.836 303 D CB -0.122 40.660 40.800 -0.029 0.000 0.951 303 D HN 0.506 nan 8.370 nan 0.000 0.449 304 K N -0.210 120.175 120.400 -0.024 0.000 2.097 304 K HA -0.086 4.230 4.320 -0.006 0.000 0.205 304 K C 2.246 178.803 176.600 -0.071 0.000 1.050 304 K CA 1.015 57.266 56.287 -0.061 0.000 0.938 304 K CB -0.037 32.459 32.500 -0.008 0.000 0.718 304 K HN 0.310 nan 8.250 nan 0.000 0.442 305 E N 0.822 121.042 120.200 0.033 0.000 2.150 305 E HA -0.119 4.227 4.350 -0.006 0.000 0.193 305 E C 2.013 178.654 176.600 0.070 0.000 0.985 305 E CA 0.598 57.056 56.400 0.097 0.000 0.814 305 E CB 0.012 29.778 29.700 0.110 0.000 0.752 305 E HN 0.219 nan 8.360 nan 0.000 0.466 306 L N 0.468 121.705 121.223 0.024 0.000 2.083 306 L HA -0.198 4.138 4.340 -0.006 0.000 0.209 306 L C 2.425 179.292 176.870 -0.004 0.000 1.083 306 L CA 0.745 55.590 54.840 0.007 0.000 0.752 306 L CB -0.352 41.650 42.059 -0.095 0.000 0.899 306 L HN 0.060 nan 8.230 nan 0.000 0.433 307 V N -0.911 118.959 119.914 -0.074 0.000 2.343 307 V HA -0.306 3.810 4.120 -0.006 0.000 0.247 307 V C 2.470 178.548 176.094 -0.026 0.000 1.051 307 V CA 1.676 63.918 62.300 -0.096 0.000 1.036 307 V CB -0.789 30.913 31.823 -0.201 0.000 0.654 307 V HN 0.468 nan 8.190 nan 0.000 0.451 308 H N -1.125 117.984 119.070 0.065 0.000 2.462 308 H HA -0.032 4.521 4.556 -0.006 0.000 0.292 308 H C 2.129 177.537 175.328 0.134 0.000 1.049 308 H CA 1.663 57.764 56.048 0.088 0.000 1.334 308 H CB -0.235 29.573 29.762 0.076 0.000 1.404 308 H HN 0.403 nan 8.280 nan 0.000 0.544 309 M N 0.244 119.985 119.600 0.234 0.000 2.132 309 M HA -0.141 4.336 4.480 -0.006 0.000 0.263 309 M C 1.528 178.011 176.300 0.305 0.000 1.065 309 M CA 1.290 56.756 55.300 0.277 0.000 1.122 309 M CB 0.099 32.823 32.600 0.207 0.000 1.365 309 M HN 0.027 nan 8.290 nan 0.000 0.411 310 I N 0.247 120.921 120.570 0.174 0.000 2.226 310 I HA -0.227 3.939 4.170 -0.006 0.000 0.245 310 I C 2.423 178.595 176.117 0.091 0.000 1.100 310 I CA 1.325 62.691 61.300 0.110 0.000 1.374 310 I CB -1.845 36.202 38.000 0.078 0.000 1.057 310 I HN 0.306 nan 8.210 nan 0.000 0.413 311 S N -0.030 115.750 115.700 0.134 0.000 2.368 311 S HA -0.234 4.232 4.470 -0.006 0.000 0.225 311 S C 1.702 176.369 174.600 0.112 0.000 1.030 311 S CA 1.366 59.637 58.200 0.119 0.000 0.999 311 S CB -0.590 62.706 63.200 0.160 0.000 0.844 311 S HN 0.652 nan 8.310 nan 0.000 0.459 312 W N 2.779 124.069 121.300 -0.016 0.000 2.338 312 W HA -0.156 4.501 4.660 -0.005 0.000 0.304 312 W C 2.368 178.798 176.519 -0.148 0.000 1.212 312 W CA 1.260 58.570 57.345 -0.057 0.000 1.264 312 W CB -0.774 28.662 29.460 -0.040 0.000 1.142 312 W HN 0.233 nan 8.180 nan 0.000 0.512 313 A N 0.934 123.477 122.820 -0.462 0.000 1.908 313 A HA -0.242 4.074 4.320 -0.006 0.000 0.218 313 A C 1.964 179.063 177.584 -0.808 0.000 1.181 313 A CA 2.111 53.515 52.037 -1.056 0.000 0.627 313 A CB -0.817 17.599 19.000 -0.974 0.000 0.818 313 A HN 0.431 nan 8.150 nan 0.000 0.445 314 K N -0.335 119.885 120.400 -0.300 0.000 2.360 314 K HA -0.079 4.237 4.320 -0.006 0.000 0.201 314 K C 1.542 178.089 176.600 -0.088 0.000 1.046 314 K CA 1.208 57.475 56.287 -0.034 0.000 0.945 314 K CB -0.077 32.447 32.500 0.040 0.000 0.750 314 K HN 0.440 nan 8.250 nan 0.000 0.464 315 K N 0.567 120.844 120.400 -0.206 0.000 2.400 315 K HA 0.133 4.449 4.320 -0.006 0.000 0.194 315 K C 0.419 176.885 176.600 -0.223 0.000 1.033 315 K CA 0.050 56.239 56.287 -0.164 0.000 1.021 315 K CB 0.289 32.719 32.500 -0.117 0.000 0.808 315 K HN 0.067 nan 8.250 nan 0.000 0.505 316 I N 3.809 124.153 120.570 -0.377 0.000 2.581 316 I HA 0.010 4.177 4.170 -0.006 0.000 0.285 316 I C -2.253 173.779 176.117 -0.143 0.000 1.129 316 I CA -2.002 59.095 61.300 -0.339 0.000 1.397 316 I CB 0.228 37.918 38.000 -0.516 0.000 1.399 316 I HN -0.224 nan 8.210 nan 0.000 0.537 317 P HA -0.070 nan 4.420 nan 0.000 0.257 317 P C 0.871 178.146 177.300 -0.042 0.000 1.162 317 P CA 0.972 64.030 63.100 -0.069 0.000 0.762 317 P CB 0.392 32.041 31.700 -0.085 0.000 0.753 318 G N 2.909 111.701 108.800 -0.013 0.000 2.241 318 G HA2 -0.386 3.570 3.960 -0.006 0.000 0.244 318 G HA3 -0.386 3.570 3.960 -0.006 0.000 0.244 318 G C 0.870 175.781 174.900 0.018 0.000 0.998 318 G CA 0.190 45.289 45.100 -0.002 0.000 0.621 318 G HN 0.493 nan 8.290 nan 0.000 0.519 319 F N 2.268 122.152 119.950 -0.109 0.000 2.126 319 F HA -0.059 4.465 4.527 -0.006 0.000 0.299 319 F C 2.696 178.447 175.800 -0.083 0.000 1.096 319 F CA 3.012 60.946 58.000 -0.110 0.000 1.255 319 F CB -0.226 38.675 39.000 -0.165 0.000 0.997 319 F HN 0.500 nan 8.300 nan 0.000 0.479 320 V N -2.440 117.476 119.914 0.004 0.000 3.305 320 V HA -0.099 4.017 4.120 -0.006 0.000 0.269 320 V C 1.519 177.540 176.094 -0.123 0.000 1.157 320 V CA 1.690 63.945 62.300 -0.076 0.000 1.157 320 V CB -0.908 30.922 31.823 0.010 0.000 0.772 320 V HN 0.412 nan 8.190 nan 0.000 0.498 321 E N 0.368 120.502 120.200 -0.111 0.000 2.442 321 E HA 0.263 4.609 4.350 -0.006 0.000 0.195 321 E C 0.644 177.171 176.600 -0.121 0.000 1.030 321 E CA -0.189 56.158 56.400 -0.089 0.000 0.869 321 E CB 0.128 29.800 29.700 -0.047 0.000 0.857 321 E HN 0.610 nan 8.360 nan 0.000 0.505 322 L N 1.351 122.451 121.223 -0.204 0.000 2.464 322 L HA 0.070 4.407 4.340 -0.006 0.000 0.264 322 L C 0.857 177.608 176.870 -0.198 0.000 1.199 322 L CA -0.511 54.203 54.840 -0.211 0.000 0.818 322 L CB 0.514 42.372 42.059 -0.335 0.000 1.102 322 L HN 0.029 nan 8.230 nan 0.000 0.473 323 S N 1.112 116.736 115.700 -0.127 0.000 2.572 323 S HA 0.016 4.482 4.470 -0.006 0.000 0.279 323 S C 0.896 175.394 174.600 -0.170 0.000 1.341 323 S CA -0.572 57.572 58.200 -0.092 0.000 1.043 323 S CB 0.782 63.994 63.200 0.020 0.000 0.887 323 S HN 0.573 nan 8.310 nan 0.000 0.516 324 L N 2.987 124.056 121.223 -0.255 0.000 2.081 324 L HA -0.004 4.332 4.340 -0.006 0.000 0.212 324 L C 1.761 178.413 176.870 -0.362 0.000 1.080 324 L CA 1.964 56.577 54.840 -0.377 0.000 0.754 324 L CB -0.782 40.946 42.059 -0.552 0.000 0.893 324 L HN 0.812 nan 8.230 nan 0.000 0.433 325 F N -0.358 119.562 119.950 -0.050 0.000 2.293 325 F HA -0.128 4.395 4.527 -0.006 0.000 0.300 325 F C 2.225 178.006 175.800 -0.032 0.000 1.086 325 F CA 1.067 59.050 58.000 -0.028 0.000 1.375 325 F CB -0.694 38.294 39.000 -0.019 0.000 1.045 325 F HN 0.177 nan 8.300 nan 0.000 0.516 326 D N -0.276 120.161 120.400 0.062 0.000 2.137 326 D HA -0.105 4.531 4.640 -0.006 0.000 0.202 326 D C 2.198 178.471 176.300 -0.044 0.000 0.970 326 D CA 0.892 54.897 54.000 0.008 0.000 0.837 326 D CB -0.388 40.386 40.800 -0.044 0.000 0.981 326 D HN 0.320 nan 8.370 nan 0.000 0.475 327 Q N 0.292 119.983 119.800 -0.182 0.000 2.061 327 Q HA -0.112 4.224 4.340 -0.006 0.000 0.204 327 Q C 2.352 178.414 176.000 0.105 0.000 0.984 327 Q CA 1.017 56.694 55.803 -0.210 0.000 0.846 327 Q CB -0.052 28.451 28.738 -0.392 0.000 0.902 327 Q HN 0.131 nan 8.270 nan 0.000 0.421 328 V N 0.869 120.816 119.914 0.055 0.000 2.295 328 V HA -0.286 3.830 4.120 -0.006 0.000 0.246 328 V C 2.360 178.537 176.094 0.139 0.000 1.049 328 V CA 2.076 64.437 62.300 0.101 0.000 1.024 328 V CB -0.595 31.274 31.823 0.076 0.000 0.648 328 V HN 0.332 nan 8.190 nan 0.000 0.447 329 R N -0.250 120.328 120.500 0.130 0.000 2.081 329 R HA -0.142 4.195 4.340 -0.006 0.000 0.235 329 R C 2.294 178.682 176.300 0.147 0.000 1.131 329 R CA 1.646 57.825 56.100 0.131 0.000 0.960 329 R CB -0.286 30.081 30.300 0.111 0.000 0.856 329 R HN 0.448 nan 8.270 nan 0.000 0.436 330 L N 0.509 121.830 121.223 0.164 0.000 2.017 330 L HA -0.205 4.131 4.340 -0.006 0.000 0.208 330 L C 2.501 179.505 176.870 0.224 0.000 1.073 330 L CA 1.259 56.216 54.840 0.195 0.000 0.745 330 L CB -0.417 41.799 42.059 0.261 0.000 0.894 330 L HN 0.266 nan 8.230 nan 0.000 0.432 331 L N -0.556 120.823 121.223 0.260 0.000 2.046 331 L HA -0.205 4.131 4.340 -0.006 0.000 0.208 331 L C 2.553 179.615 176.870 0.320 0.000 1.077 331 L CA 1.278 56.279 54.840 0.269 0.000 0.747 331 L CB -0.460 41.745 42.059 0.242 0.000 0.896 331 L HN 0.273 nan 8.230 nan 0.000 0.432 332 E N -0.881 119.481 120.200 0.270 0.000 2.153 332 E HA -0.222 4.125 4.350 -0.006 0.000 0.194 332 E C 2.308 179.121 176.600 0.356 0.000 0.988 332 E CA 1.404 57.998 56.400 0.323 0.000 0.811 332 E CB -0.064 29.760 29.700 0.207 0.000 0.746 332 E HN 0.317 nan 8.360 nan 0.000 0.466 333 S N 0.184 116.020 115.700 0.226 0.000 2.395 333 S HA -0.092 4.374 4.470 -0.006 0.000 0.225 333 S C 2.109 176.749 174.600 0.067 0.000 1.027 333 S CA 1.114 59.394 58.200 0.133 0.000 0.965 333 S CB -0.032 63.230 63.200 0.104 0.000 0.812 333 S HN 0.557 nan 8.310 nan 0.000 0.482 334 C N 1.862 121.231 119.300 0.114 0.000 3.038 334 C HA 0.448 4.904 4.460 -0.006 0.000 0.279 334 C C 2.455 177.473 174.990 0.046 0.000 1.276 334 C CA -0.355 58.694 59.018 0.053 0.000 1.697 334 C CB -1.769 26.034 27.740 0.105 0.000 2.032 334 C HN 0.842 nan 8.230 nan 0.000 0.636 335 W N 1.706 123.052 121.300 0.077 0.000 2.318 335 W HA -0.239 4.417 4.660 -0.007 0.000 0.313 335 W C 1.954 178.505 176.519 0.053 0.000 1.221 335 W CA 1.567 58.953 57.345 0.070 0.000 1.266 335 W CB -1.338 28.163 29.460 0.070 0.000 1.150 335 W HN 0.350 nan 8.180 nan 0.000 0.496 336 M N 1.793 120.877 119.600 -0.861 0.000 2.175 336 M HA -0.118 4.359 4.480 -0.006 0.000 0.264 336 M C 2.321 178.477 176.300 -0.241 0.000 1.063 336 M CA 2.300 57.193 55.300 -0.678 0.000 1.119 336 M CB -0.903 31.104 32.600 -0.989 0.000 1.377 336 M HN 0.198 nan 8.290 nan 0.000 0.415 337 E N -0.974 119.107 120.200 -0.199 0.000 2.077 337 E HA -0.163 4.183 4.350 -0.006 0.000 0.193 337 E C 1.778 178.364 176.600 -0.024 0.000 0.989 337 E CA 1.630 57.986 56.400 -0.074 0.000 0.800 337 E CB -0.035 29.636 29.700 -0.047 0.000 0.746 337 E HN 0.378 nan 8.360 nan 0.000 0.452 338 V N 1.300 121.211 119.914 -0.005 0.000 2.343 338 V HA -0.267 3.850 4.120 -0.006 0.000 0.247 338 V C 2.427 178.501 176.094 -0.034 0.000 1.051 338 V CA 1.437 63.724 62.300 -0.021 0.000 1.036 338 V CB -0.417 31.416 31.823 0.018 0.000 0.654 338 V HN 0.352 nan 8.190 nan 0.000 0.451 339 L N -1.185 120.054 121.223 0.027 0.000 2.046 339 L HA -0.230 4.106 4.340 -0.006 0.000 0.208 339 L C 2.511 179.386 176.870 0.007 0.000 1.077 339 L CA 1.821 56.689 54.840 0.046 0.000 0.747 339 L CB -0.416 41.731 42.059 0.146 0.000 0.896 339 L HN 0.325 nan 8.230 nan 0.000 0.432 340 M N -1.617 117.982 119.600 -0.002 0.000 2.254 340 M HA -0.196 4.280 4.480 -0.006 0.000 0.265 340 M C 2.255 178.561 176.300 0.011 0.000 1.066 340 M CA 1.314 56.608 55.300 -0.010 0.000 1.123 340 M CB -0.176 32.427 32.600 0.004 0.000 1.388 340 M HN 0.238 nan 8.290 nan 0.000 0.425 341 M N 0.720 120.337 119.600 0.029 0.000 2.086 341 M HA -0.040 4.436 4.480 -0.006 0.000 0.261 341 M C 2.024 178.391 176.300 0.111 0.000 1.067 341 M CA 2.012 57.348 55.300 0.061 0.000 1.116 341 M CB -1.076 31.534 32.600 0.017 0.000 1.348 341 M HN 0.218 nan 8.290 nan 0.000 0.407 342 G N 0.147 108.994 108.800 0.079 0.000 2.446 342 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.217 342 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.217 342 G C 1.442 176.337 174.900 -0.009 0.000 1.168 342 G CA 1.133 46.296 45.100 0.105 0.000 0.771 342 G HN 0.504 nan 8.290 nan 0.000 0.551 343 L N 0.680 121.847 121.223 -0.094 0.000 1.990 343 L HA -0.089 4.247 4.340 -0.006 0.000 0.213 343 L C 2.856 179.598 176.870 -0.214 0.000 1.072 343 L CA 2.038 56.735 54.840 -0.239 0.000 0.755 343 L CB -0.486 41.374 42.059 -0.331 0.000 0.889 343 L HN 0.288 nan 8.230 nan 0.000 0.432 344 M N -2.212 117.329 119.600 -0.099 0.000 2.159 344 M HA -0.261 4.216 4.480 -0.006 0.000 0.263 344 M C 2.244 178.531 176.300 -0.023 0.000 1.063 344 M CA 2.066 57.346 55.300 -0.035 0.000 1.110 344 M CB -0.768 31.895 32.600 0.104 0.000 1.374 344 M HN 0.593 nan 8.290 nan 0.000 0.411 345 W N 1.916 123.058 121.300 -0.264 0.000 2.381 345 W HA -0.161 4.497 4.660 -0.003 0.000 0.301 345 W C 1.953 178.294 176.519 -0.297 0.000 1.205 345 W CA 1.229 58.332 57.345 -0.403 0.000 1.285 345 W CB -0.203 28.731 29.460 -0.876 0.000 1.133 345 W HN 0.155 nan 8.180 nan 0.000 0.521 346 R N 0.083 120.411 120.500 -0.287 0.000 2.193 346 R HA -0.087 4.250 4.340 -0.006 0.000 0.229 346 R C 1.975 178.067 176.300 -0.348 0.000 1.110 346 R CA 1.514 57.406 56.100 -0.347 0.000 0.988 346 R CB -0.371 29.747 30.300 -0.303 0.000 0.871 346 R HN 0.030 nan 8.270 nan 0.000 0.458 347 S N 0.435 115.960 115.700 -0.291 0.000 2.556 347 S HA 0.028 4.495 4.470 -0.006 0.000 0.216 347 S C 1.508 176.028 174.600 -0.133 0.000 0.970 347 S CA -0.209 57.861 58.200 -0.216 0.000 0.912 347 S CB 0.127 63.198 63.200 -0.215 0.000 0.790 347 S HN 0.130 nan 8.310 nan 0.000 0.504 348 I N 2.953 123.383 120.570 -0.232 0.000 2.185 348 I HA -0.230 3.936 4.170 -0.006 0.000 0.246 348 I C 0.586 176.606 176.117 -0.161 0.000 1.088 348 I CA 1.670 62.838 61.300 -0.220 0.000 1.347 348 I CB 0.030 37.740 38.000 -0.485 0.000 1.041 348 I HN 0.094 nan 8.210 nan 0.000 0.415 349 D N -0.979 119.334 120.400 -0.146 0.000 2.491 349 D HA 0.127 4.764 4.640 -0.006 0.000 0.228 349 D C -0.333 175.801 176.300 -0.276 0.000 1.183 349 D CA 0.208 54.099 54.000 -0.182 0.000 0.827 349 D CB -0.137 40.504 40.800 -0.266 0.000 0.989 349 D HN 0.480 nan 8.370 nan 0.000 0.494 350 H N -0.016 118.971 119.070 -0.138 0.000 2.597 350 H HA 0.202 4.756 4.556 -0.004 0.000 0.225 350 H C -2.360 172.917 175.328 -0.086 0.000 1.422 350 H CA -1.448 54.539 56.048 -0.102 0.000 1.335 350 H CB 0.554 30.253 29.762 -0.104 0.000 1.783 350 H HN -0.043 nan 8.280 nan 0.000 0.513 351 P HA -0.013 nan 4.420 nan 0.000 0.264 351 P C 1.234 178.537 177.300 0.004 0.000 1.179 351 P CA 1.582 64.678 63.100 -0.006 0.000 0.763 351 P CB 0.881 32.568 31.700 -0.022 0.000 0.806 352 G N 0.687 109.487 108.800 -0.000 0.000 2.184 352 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.264 352 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.264 352 G C 0.164 175.068 174.900 0.007 0.000 0.975 352 G CA 0.887 45.992 45.100 0.007 0.000 0.642 352 G HN 0.723 nan 8.290 nan 0.000 0.536 353 K N -0.639 119.756 120.400 -0.007 0.000 2.395 353 K HA 0.832 5.148 4.320 -0.006 0.000 0.247 353 K C -0.574 175.960 176.600 -0.110 0.000 0.973 353 K CA -0.738 55.532 56.287 -0.028 0.000 0.828 353 K CB 1.416 33.920 32.500 0.006 0.000 1.272 353 K HN 0.087 nan 8.250 nan 0.000 0.439 354 L N 4.044 125.166 121.223 -0.168 0.000 2.319 354 L HA 0.470 4.806 4.340 -0.006 0.000 0.281 354 L C -0.652 176.034 176.870 -0.306 0.000 1.005 354 L CA -0.853 53.783 54.840 -0.340 0.000 0.828 354 L CB 1.292 43.024 42.059 -0.546 0.000 1.227 354 L HN 0.486 nan 8.230 nan 0.000 0.415 355 I N 3.782 124.131 120.570 -0.368 0.000 2.224 355 I HA 0.047 4.213 4.170 -0.006 0.000 0.293 355 I C 0.831 176.765 176.117 -0.305 0.000 1.155 355 I CA 0.119 61.236 61.300 -0.304 0.000 1.297 355 I CB -0.306 37.447 38.000 -0.412 0.000 1.487 355 I HN 0.586 nan 8.210 nan 0.000 0.564 356 F N 3.104 122.948 119.950 -0.177 0.000 2.186 356 F HA 0.062 4.585 4.527 -0.007 0.000 0.299 356 F C 1.398 177.117 175.800 -0.137 0.000 1.090 356 F CA 0.996 58.909 58.000 -0.145 0.000 1.307 356 F CB 0.188 39.125 39.000 -0.106 0.000 1.019 356 F HN 0.529 nan 8.300 nan 0.000 0.489 357 A N -2.059 120.799 122.820 0.063 0.000 2.601 357 A HA 0.461 4.777 4.320 -0.006 0.000 0.291 357 A C -2.091 175.496 177.584 0.006 0.000 1.075 357 A CA -1.067 50.975 52.037 0.009 0.000 0.671 357 A CB 0.095 19.130 19.000 0.059 0.000 1.277 357 A HN -0.158 nan 8.150 nan 0.000 0.417 358 P HA -0.195 nan 4.420 nan 0.000 0.217 358 P C 0.513 177.825 177.300 0.020 0.000 1.162 358 P CA 2.258 65.368 63.100 0.017 0.000 0.901 358 P CB 0.235 31.961 31.700 0.043 0.000 0.793 359 D N -2.141 118.281 120.400 0.036 0.000 2.358 359 D HA 0.112 4.748 4.640 -0.006 0.000 0.224 359 D C -0.408 175.930 176.300 0.063 0.000 1.123 359 D CA -0.049 53.976 54.000 0.040 0.000 0.833 359 D CB -0.395 40.426 40.800 0.035 0.000 0.946 359 D HN -0.095 nan 8.370 nan 0.000 0.505 360 L N 1.133 122.404 121.223 0.079 0.000 2.480 360 L HA 0.365 4.701 4.340 -0.006 0.000 0.253 360 L C -1.494 175.462 176.870 0.143 0.000 1.324 360 L CA -0.629 54.288 54.840 0.129 0.000 0.916 360 L CB 1.417 43.554 42.059 0.130 0.000 1.160 360 L HN -0.232 nan 8.230 nan 0.000 0.503 361 V N 4.787 124.769 119.914 0.114 0.000 2.294 361 V HA 0.392 4.509 4.120 -0.006 0.000 0.272 361 V C 0.235 176.403 176.094 0.124 0.000 1.027 361 V CA -0.435 61.911 62.300 0.078 0.000 0.823 361 V CB 1.110 32.947 31.823 0.024 0.000 1.030 361 V HN 0.415 nan 8.190 nan 0.000 0.457 362 L N 3.474 124.788 121.223 0.151 0.000 2.307 362 L HA 0.570 4.906 4.340 -0.006 0.000 0.282 362 L C 0.061 176.987 176.870 0.093 0.000 1.051 362 L CA -0.418 54.505 54.840 0.138 0.000 0.804 362 L CB 1.536 43.665 42.059 0.116 0.000 1.197 362 L HN 0.476 nan 8.230 nan 0.000 0.431 363 D N 1.465 121.944 120.400 0.131 0.000 2.294 363 D HA 0.116 4.752 4.640 -0.006 0.000 0.250 363 D C 0.962 177.376 176.300 0.189 0.000 1.058 363 D CA -0.382 53.688 54.000 0.117 0.000 0.950 363 D CB 1.542 42.407 40.800 0.108 0.000 1.158 363 D HN 0.420 nan 8.370 nan 0.000 0.453 364 R N 1.631 122.227 120.500 0.159 0.000 2.096 364 R HA -0.198 4.138 4.340 -0.006 0.000 0.240 364 R C 0.651 177.077 176.300 0.210 0.000 1.139 364 R CA 1.760 57.996 56.100 0.226 0.000 0.952 364 R CB -0.077 30.301 30.300 0.130 0.000 0.854 364 R HN 0.445 nan 8.270 nan 0.000 0.436 365 D N 0.630 121.108 120.400 0.131 0.000 2.178 365 D HA -0.129 4.507 4.640 -0.006 0.000 0.201 365 D C 1.397 177.744 176.300 0.079 0.000 0.980 365 D CA 1.159 55.211 54.000 0.086 0.000 0.842 365 D CB -0.199 40.642 40.800 0.068 0.000 0.948 365 D HN 0.482 nan 8.370 nan 0.000 0.472 366 E N 0.026 120.300 120.200 0.123 0.000 2.510 366 E HA -0.033 4.314 4.350 -0.006 0.000 0.202 366 E C 1.828 178.422 176.600 -0.009 0.000 1.072 366 E CA 0.392 56.850 56.400 0.098 0.000 0.883 366 E CB -0.112 29.676 29.700 0.147 0.000 0.818 366 E HN 0.240 nan 8.360 nan 0.000 0.548 367 G N 1.271 110.032 108.800 -0.066 0.000 2.650 367 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.214 367 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.214 367 G C 1.444 176.171 174.900 -0.288 0.000 1.136 367 G CA -0.045 44.782 45.100 -0.455 0.000 0.789 367 G HN 0.005 nan 8.290 nan 0.000 0.536 368 K N 0.888 121.212 120.400 -0.128 0.000 2.074 368 K HA -0.155 4.161 4.320 -0.006 0.000 0.209 368 K C 2.687 179.247 176.600 -0.068 0.000 1.048 368 K CA 1.465 57.706 56.287 -0.077 0.000 0.926 368 K CB -1.115 31.371 32.500 -0.024 0.000 0.713 368 K HN 0.567 nan 8.250 nan 0.000 0.444 369 C N 0.114 119.380 119.300 -0.057 0.000 2.409 369 C HA 0.025 4.482 4.460 -0.006 0.000 0.284 369 C C 1.132 176.094 174.990 -0.046 0.000 1.354 369 C CA -0.464 58.537 59.018 -0.027 0.000 1.787 369 C CB -0.837 26.914 27.740 0.018 0.000 1.900 369 C HN -0.024 nan 8.230 nan 0.000 0.520 370 V N 1.952 121.805 119.914 -0.101 0.000 2.334 370 V HA 0.310 4.426 4.120 -0.006 0.000 0.281 370 V C -0.063 176.004 176.094 -0.045 0.000 1.016 370 V CA -0.224 62.035 62.300 -0.069 0.000 0.832 370 V CB 1.068 32.823 31.823 -0.113 0.000 0.999 370 V HN 0.451 nan 8.190 nan 0.000 0.439 371 E N 3.585 123.789 120.200 0.007 0.000 2.498 371 E HA 0.351 4.697 4.350 -0.006 0.000 0.252 371 E C 1.266 177.929 176.600 0.105 0.000 1.025 371 E CA 1.289 57.701 56.400 0.020 0.000 0.938 371 E CB 0.096 29.799 29.700 0.006 0.000 0.947 371 E HN 1.009 nan 8.360 nan 0.000 0.478 372 G N 4.621 113.457 108.800 0.060 0.000 2.232 372 G HA2 -0.231 3.725 3.960 -0.006 0.000 0.226 372 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.226 372 G C 0.753 175.648 174.900 -0.009 0.000 0.996 372 G CA 0.126 45.302 45.100 0.128 0.000 0.626 372 G HN 0.533 nan 8.290 nan 0.000 0.509 373 I N 0.841 121.284 120.570 -0.212 0.000 2.286 373 I HA 0.097 4.263 4.170 -0.006 0.000 0.245 373 I C 2.753 178.556 176.117 -0.523 0.000 1.104 373 I CA 1.428 62.413 61.300 -0.525 0.000 1.397 373 I CB -1.132 36.429 38.000 -0.732 0.000 1.072 373 I HN 0.348 nan 8.210 nan 0.000 0.417 374 L N 0.968 121.952 121.223 -0.399 0.000 2.051 374 L HA -0.286 4.050 4.340 -0.006 0.000 0.214 374 L C 2.604 179.434 176.870 -0.068 0.000 1.076 374 L CA 1.844 56.536 54.840 -0.246 0.000 0.758 374 L CB -0.244 41.736 42.059 -0.131 0.000 0.890 374 L HN 0.297 nan 8.230 nan 0.000 0.433 375 E N -0.233 119.939 120.200 -0.046 0.000 2.110 375 E HA -0.255 4.091 4.350 -0.006 0.000 0.193 375 E C 2.109 178.747 176.600 0.064 0.000 0.988 375 E CA 1.531 57.943 56.400 0.020 0.000 0.804 375 E CB 0.051 29.768 29.700 0.029 0.000 0.745 375 E HN 0.494 nan 8.360 nan 0.000 0.458 376 I N 0.472 121.076 120.570 0.056 0.000 2.286 376 I HA -0.194 3.972 4.170 -0.006 0.000 0.245 376 I C 2.120 178.409 176.117 0.287 0.000 1.104 376 I CA 0.992 62.377 61.300 0.142 0.000 1.397 376 I CB -1.363 36.706 38.000 0.115 0.000 1.072 376 I HN 0.150 nan 8.210 nan 0.000 0.417 377 F N 1.835 121.789 119.950 0.006 0.000 2.134 377 F HA -0.189 4.334 4.527 -0.006 0.000 0.299 377 F C 2.432 178.240 175.800 0.014 0.000 1.097 377 F CA 0.996 59.008 58.000 0.020 0.000 1.264 377 F CB -1.145 37.867 39.000 0.022 0.000 1.001 377 F HN 0.158 nan 8.300 nan 0.000 0.479 378 D N -0.193 120.335 120.400 0.214 0.000 2.097 378 D HA -0.189 4.447 4.640 -0.006 0.000 0.195 378 D C 2.461 178.811 176.300 0.083 0.000 0.989 378 D CA 1.292 55.361 54.000 0.115 0.000 0.827 378 D CB -0.402 40.444 40.800 0.077 0.000 0.966 378 D HN 0.225 nan 8.370 nan 0.000 0.456 379 M N -0.009 119.646 119.600 0.092 0.000 2.065 379 M HA -0.147 4.329 4.480 -0.006 0.000 0.259 379 M C 2.433 178.773 176.300 0.068 0.000 1.069 379 M CA 1.190 56.535 55.300 0.076 0.000 1.110 379 M CB -0.413 32.248 32.600 0.102 0.000 1.328 379 M HN -0.012 nan 8.290 nan 0.000 0.405 380 L N 0.092 121.360 121.223 0.075 0.000 2.042 380 L HA -0.236 4.101 4.340 -0.006 0.000 0.210 380 L C 2.433 179.310 176.870 0.013 0.000 1.076 380 L CA 1.254 56.116 54.840 0.037 0.000 0.749 380 L CB -0.684 41.365 42.059 -0.016 0.000 0.893 380 L HN 0.328 nan 8.230 nan 0.000 0.432 381 L N -0.708 120.519 121.223 0.007 0.000 2.046 381 L HA -0.198 4.138 4.340 -0.006 0.000 0.208 381 L C 2.865 179.736 176.870 0.002 0.000 1.077 381 L CA 1.155 55.992 54.840 -0.004 0.000 0.747 381 L CB -0.705 41.359 42.059 0.009 0.000 0.896 381 L HN 0.253 nan 8.230 nan 0.000 0.432 382 A N -0.474 122.348 122.820 0.004 0.000 1.877 382 A HA -0.199 4.118 4.320 -0.006 0.000 0.216 382 A C 2.360 179.910 177.584 -0.056 0.000 1.186 382 A CA 2.345 54.370 52.037 -0.021 0.000 0.620 382 A CB -0.943 18.047 19.000 -0.016 0.000 0.822 382 A HN 0.374 nan 8.150 nan 0.000 0.443 383 T N -0.249 114.279 114.554 -0.043 0.000 2.788 383 T HA -0.113 4.233 4.350 -0.006 0.000 0.268 383 T C 2.001 176.671 174.700 -0.050 0.000 1.044 383 T CA 1.883 63.916 62.100 -0.113 0.000 1.139 383 T CB -0.531 68.326 68.868 -0.018 0.000 0.867 383 T HN 0.553 nan 8.240 nan 0.000 0.454 384 T N 1.798 116.402 114.554 0.084 0.000 2.684 384 T HA -0.109 4.237 4.350 -0.006 0.000 0.267 384 T C 2.414 177.177 174.700 0.105 0.000 1.036 384 T CA 1.432 63.637 62.100 0.174 0.000 1.148 384 T CB -0.461 68.449 68.868 0.071 0.000 0.863 384 T HN 0.295 nan 8.240 nan 0.000 0.436 385 S N 0.686 116.398 115.700 0.019 0.000 2.374 385 S HA -0.149 4.317 4.470 -0.006 0.000 0.227 385 S C 2.151 176.736 174.600 -0.024 0.000 1.037 385 S CA 1.308 59.506 58.200 -0.004 0.000 1.024 385 S CB -0.265 62.919 63.200 -0.025 0.000 0.861 385 S HN 0.283 nan 8.310 nan 0.000 0.456 386 R N 0.672 121.109 120.500 -0.105 0.000 2.096 386 R HA 0.013 4.349 4.340 -0.006 0.000 0.235 386 R C 1.642 177.867 176.300 -0.124 0.000 1.127 386 R CA 1.459 57.447 56.100 -0.187 0.000 0.968 386 R CB -0.801 29.274 30.300 -0.375 0.000 0.861 386 R HN 0.371 nan 8.270 nan 0.000 0.440 387 F N 0.151 120.106 119.950 0.008 0.000 2.186 387 F HA 0.058 4.581 4.527 -0.007 0.000 0.299 387 F C 2.427 178.262 175.800 0.058 0.000 1.090 387 F CA 1.397 59.430 58.000 0.056 0.000 1.307 387 F CB -0.473 38.593 39.000 0.110 0.000 1.019 387 F HN 0.058 nan 8.300 nan 0.000 0.489 388 R N 0.706 121.328 120.500 0.203 0.000 2.081 388 R HA -0.201 4.135 4.340 -0.006 0.000 0.235 388 R C 2.238 178.581 176.300 0.070 0.000 1.131 388 R CA 1.808 57.971 56.100 0.105 0.000 0.960 388 R CB -0.386 29.941 30.300 0.046 0.000 0.856 388 R HN 0.398 nan 8.270 nan 0.000 0.436 389 E N 0.438 120.664 120.200 0.043 0.000 2.077 389 E HA -0.182 4.164 4.350 -0.006 0.000 0.193 389 E C 1.726 178.347 176.600 0.034 0.000 0.989 389 E CA 1.131 57.541 56.400 0.017 0.000 0.800 389 E CB -0.041 29.649 29.700 -0.017 0.000 0.746 389 E HN 0.426 nan 8.360 nan 0.000 0.452 390 L N 0.421 121.680 121.223 0.061 0.000 2.552 390 L HA 0.063 4.400 4.340 -0.006 0.000 0.227 390 L C 0.343 177.276 176.870 0.105 0.000 1.146 390 L CA 0.294 55.180 54.840 0.077 0.000 0.858 390 L CB -0.177 41.943 42.059 0.102 0.000 0.969 390 L HN 0.057 nan 8.230 nan 0.000 0.451 391 K N 0.881 121.351 120.400 0.117 0.000 3.419 391 K HA -0.198 4.118 4.320 -0.006 0.000 0.272 391 K C -0.145 176.558 176.600 0.172 0.000 0.973 391 K CA 0.069 56.428 56.287 0.121 0.000 0.749 391 K CB -1.436 31.109 32.500 0.075 0.000 1.403 391 K HN 0.075 nan 8.250 nan 0.000 0.456 392 L N 1.561 122.936 121.223 0.253 0.000 2.540 392 L HA -0.057 4.280 4.340 -0.006 0.000 0.276 392 L C 0.442 177.511 176.870 0.331 0.000 1.212 392 L CA 1.058 56.061 54.840 0.272 0.000 0.893 392 L CB 0.483 42.730 42.059 0.314 0.000 1.138 392 L HN 0.137 nan 8.230 nan 0.000 0.491 393 Q N 2.893 122.806 119.800 0.187 0.000 2.226 393 Q HA 0.110 4.446 4.340 -0.006 0.000 0.256 393 Q C 0.569 176.612 176.000 0.071 0.000 0.962 393 Q CA -0.481 55.459 55.803 0.228 0.000 0.887 393 Q CB 1.338 30.155 28.738 0.132 0.000 1.282 393 Q HN 0.775 nan 8.270 nan 0.000 0.449 394 H N 2.546 121.692 119.070 0.125 0.000 2.289 394 H HA -0.154 4.398 4.556 -0.006 0.000 0.294 394 H C 1.076 176.344 175.328 -0.100 0.000 1.095 394 H CA 2.479 58.498 56.048 -0.048 0.000 1.256 394 H CB 0.492 30.403 29.762 0.248 0.000 1.359 394 H HN 0.470 nan 8.280 nan 0.000 0.487 395 K N -0.096 120.260 120.400 -0.074 0.000 2.280 395 K HA -0.113 4.203 4.320 -0.006 0.000 0.202 395 K C 2.176 178.695 176.600 -0.135 0.000 1.047 395 K CA 1.433 57.645 56.287 -0.125 0.000 0.942 395 K CB 0.066 32.580 32.500 0.024 0.000 0.739 395 K HN 0.558 nan 8.250 nan 0.000 0.457 396 E N -0.153 119.974 120.200 -0.120 0.000 2.076 396 E HA -0.181 4.165 4.350 -0.006 0.000 0.190 396 E C 1.773 178.244 176.600 -0.215 0.000 0.979 396 E CA 0.791 57.126 56.400 -0.109 0.000 0.807 396 E CB -0.142 29.528 29.700 -0.049 0.000 0.761 396 E HN 0.323 nan 8.360 nan 0.000 0.454 397 Y N 2.033 122.033 120.300 -0.500 0.000 2.128 397 Y HA -0.248 4.299 4.550 -0.005 0.000 0.284 397 Y C 1.868 177.463 175.900 -0.508 0.000 1.154 397 Y CA 1.462 59.146 58.100 -0.693 0.000 1.149 397 Y CB -0.360 37.251 38.460 -1.416 0.000 0.976 397 Y HN -0.072 nan 8.280 nan 0.000 0.505 398 L N -0.782 119.993 121.223 -0.747 0.000 2.012 398 L HA -0.330 4.006 4.340 -0.006 0.000 0.210 398 L C 2.682 179.331 176.870 -0.368 0.000 1.073 398 L CA 1.655 56.125 54.840 -0.617 0.000 0.748 398 L CB -1.138 40.697 42.059 -0.373 0.000 0.891 398 L HN 0.384 nan 8.230 nan 0.000 0.431 399 C N -1.035 118.115 119.300 -0.251 0.000 2.432 399 C HA -0.115 4.341 4.460 -0.006 0.000 0.277 399 C C 2.849 177.758 174.990 -0.135 0.000 1.249 399 C CA 0.391 59.326 59.018 -0.138 0.000 1.725 399 C CB -0.575 27.120 27.740 -0.075 0.000 2.028 399 C HN 0.350 nan 8.230 nan 0.000 0.477 400 V N 1.211 121.017 119.914 -0.181 0.000 2.332 400 V HA -0.268 3.848 4.120 -0.006 0.000 0.248 400 V C 2.523 178.533 176.094 -0.141 0.000 1.055 400 V CA 2.245 64.465 62.300 -0.133 0.000 1.038 400 V CB -0.690 31.054 31.823 -0.132 0.000 0.651 400 V HN 0.584 nan 8.190 nan 0.000 0.450 401 K N 0.048 120.277 120.400 -0.286 0.000 2.097 401 K HA -0.140 4.176 4.320 -0.006 0.000 0.206 401 K C 2.150 178.792 176.600 0.070 0.000 1.049 401 K CA 1.448 57.603 56.287 -0.220 0.000 0.933 401 K CB -0.283 31.892 32.500 -0.542 0.000 0.717 401 K HN 0.446 nan 8.250 nan 0.000 0.442 402 A N 0.720 123.607 122.820 0.111 0.000 1.968 402 A HA -0.100 4.216 4.320 -0.006 0.000 0.217 402 A C 2.026 179.639 177.584 0.048 0.000 1.169 402 A CA 1.246 53.374 52.037 0.151 0.000 0.638 402 A CB -0.364 18.648 19.000 0.021 0.000 0.812 402 A HN 0.308 nan 8.150 nan 0.000 0.446 403 M N -0.579 119.030 119.600 0.014 0.000 2.213 403 M HA -0.067 4.410 4.480 -0.006 0.000 0.263 403 M C 1.938 178.263 176.300 0.040 0.000 1.062 403 M CA 1.280 56.589 55.300 0.015 0.000 1.105 403 M CB -0.458 32.145 32.600 0.005 0.000 1.385 403 M HN 0.398 nan 8.290 nan 0.000 0.417 404 I N -0.051 120.549 120.570 0.051 0.000 2.163 404 I HA -0.309 3.858 4.170 -0.006 0.000 0.243 404 I C 2.410 178.580 176.117 0.089 0.000 1.085 404 I CA 1.073 62.411 61.300 0.064 0.000 1.347 404 I CB -0.407 37.627 38.000 0.057 0.000 1.044 404 I HN 0.283 nan 8.210 nan 0.000 0.408 405 L N 0.823 122.121 121.223 0.126 0.000 1.994 405 L HA -0.177 4.159 4.340 -0.006 0.000 0.208 405 L C 2.252 179.183 176.870 0.101 0.000 1.071 405 L CA 1.892 56.808 54.840 0.127 0.000 0.745 405 L CB -0.466 41.653 42.059 0.099 0.000 0.892 405 L HN 0.121 nan 8.230 nan 0.000 0.431 406 L N -0.372 120.892 121.223 0.068 0.000 2.275 406 L HA -0.145 4.191 4.340 -0.006 0.000 0.215 406 L C 2.064 178.972 176.870 0.063 0.000 1.119 406 L CA 1.253 56.135 54.840 0.070 0.000 0.790 406 L CB -0.671 41.409 42.059 0.035 0.000 0.919 406 L HN 0.508 nan 8.230 nan 0.000 0.443 407 N N 0.065 118.799 118.700 0.057 0.000 2.336 407 N HA -0.069 4.667 4.740 -0.006 0.000 0.189 407 N C 1.086 176.629 175.510 0.054 0.000 1.113 407 N CA 0.308 53.387 53.050 0.049 0.000 0.858 407 N CB 0.376 38.888 38.487 0.042 0.000 0.970 407 N HN 0.207 nan 8.380 nan 0.000 0.471 408 S N -0.553 115.188 115.700 0.069 0.000 2.767 408 S HA 0.119 4.585 4.470 -0.006 0.000 0.253 408 S C 1.006 175.647 174.600 0.068 0.000 1.082 408 S CA -0.285 57.956 58.200 0.069 0.000 1.148 408 S CB -0.167 63.085 63.200 0.086 0.000 0.808 408 S HN 0.270 nan 8.310 nan 0.000 0.466 409 S N 2.102 117.836 115.700 0.057 0.000 3.237 409 S HA 0.287 4.753 4.470 -0.006 0.000 0.255 409 S C 0.717 175.344 174.600 0.044 0.000 1.127 409 S CA 0.167 58.397 58.200 0.050 0.000 1.254 409 S CB -0.658 62.566 63.200 0.041 0.000 1.022 409 S HN 0.498 nan 8.310 nan 0.000 0.477 422 S N -0.564 115.135 115.700 -0.002 0.000 2.470 422 S HA 0.005 4.472 4.470 -0.006 0.000 0.225 422 S C 2.212 176.812 174.600 -0.000 0.000 1.006 422 S CA 1.906 60.102 58.200 -0.007 0.000 0.934 422 S CB 0.186 63.380 63.200 -0.010 0.000 0.778 422 S HN 0.654 nan 8.310 nan 0.000 0.517 423 S N 0.601 116.305 115.700 0.007 0.000 2.461 423 S HA 0.123 4.589 4.470 -0.006 0.000 0.228 423 S C 1.925 176.538 174.600 0.020 0.000 1.005 423 S CA 0.369 58.577 58.200 0.014 0.000 0.942 423 S CB -0.146 63.062 63.200 0.014 0.000 0.776 423 S HN 0.504 nan 8.310 nan 0.000 0.514 424 R N 0.841 121.350 120.500 0.016 0.000 2.066 424 R HA 0.019 4.356 4.340 -0.006 0.000 0.232 424 R C 2.472 178.800 176.300 0.048 0.000 1.131 424 R CA 1.455 57.567 56.100 0.020 0.000 0.955 424 R CB -0.277 30.023 30.300 -0.000 0.000 0.851 424 R HN 0.319 nan 8.270 nan 0.000 0.432 425 K N 0.625 121.049 120.400 0.041 0.000 2.152 425 K HA -0.168 4.149 4.320 -0.006 0.000 0.206 425 K C 1.983 178.627 176.600 0.073 0.000 1.048 425 K CA 0.988 57.318 56.287 0.072 0.000 0.933 425 K CB -0.045 32.473 32.500 0.031 0.000 0.721 425 K HN 0.001 nan 8.250 nan 0.000 0.447 426 L N 0.618 121.865 121.223 0.040 0.000 2.044 426 L HA -0.024 4.312 4.340 -0.006 0.000 0.205 426 L C 2.146 179.042 176.870 0.044 0.000 1.075 426 L CA 1.956 56.816 54.840 0.032 0.000 0.747 426 L CB -0.763 41.310 42.059 0.025 0.000 0.903 426 L HN 0.177 nan 8.230 nan 0.000 0.435 427 A N -1.353 121.501 122.820 0.056 0.000 1.940 427 A HA -0.320 3.996 4.320 -0.006 0.000 0.219 427 A C 2.303 179.938 177.584 0.086 0.000 1.176 427 A CA 1.930 54.003 52.037 0.059 0.000 0.631 427 A CB -1.044 17.990 19.000 0.056 0.000 0.814 427 A HN 0.713 nan 8.150 nan 0.000 0.446 428 H N -0.818 118.251 119.070 -0.002 0.000 2.389 428 H HA -0.006 4.546 4.556 -0.006 0.000 0.299 428 H C 1.642 176.966 175.328 -0.006 0.000 1.081 428 H CA 1.544 57.589 56.048 -0.005 0.000 1.345 428 H CB -0.188 29.568 29.762 -0.010 0.000 1.393 428 H HN 0.277 nan 8.280 nan 0.000 0.520 429 L N -0.193 120.969 121.223 -0.103 0.000 2.027 429 L HA -0.090 4.246 4.340 -0.006 0.000 0.206 429 L C 2.423 179.225 176.870 -0.115 0.000 1.074 429 L CA 1.219 55.965 54.840 -0.156 0.000 0.745 429 L CB -1.148 40.880 42.059 -0.051 0.000 0.898 429 L HN 0.358 nan 8.230 nan 0.000 0.433 430 L N -0.444 120.751 121.223 -0.047 0.000 2.046 430 L HA -0.185 4.151 4.340 -0.006 0.000 0.208 430 L C 2.141 178.990 176.870 -0.035 0.000 1.077 430 L CA 1.595 56.419 54.840 -0.027 0.000 0.747 430 L CB -0.807 41.256 42.059 0.006 0.000 0.896 430 L HN 0.268 nan 8.230 nan 0.000 0.432 431 N N -0.030 118.649 118.700 -0.035 0.000 2.166 431 N HA -0.111 4.625 4.740 -0.006 0.000 0.186 431 N C 1.836 177.311 175.510 -0.058 0.000 1.019 431 N CA 1.434 54.472 53.050 -0.020 0.000 0.856 431 N CB -0.429 38.073 38.487 0.025 0.000 0.993 431 N HN 0.529 nan 8.380 nan 0.000 0.426 432 A N 0.195 122.930 122.820 -0.141 0.000 1.877 432 A HA -0.100 4.216 4.320 -0.006 0.000 0.216 432 A C 2.359 179.885 177.584 -0.096 0.000 1.186 432 A CA 1.522 53.466 52.037 -0.155 0.000 0.620 432 A CB -0.828 18.019 19.000 -0.256 0.000 0.822 432 A HN 0.110 nan 8.150 nan 0.000 0.443 433 V N -0.322 119.541 119.914 -0.086 0.000 2.427 433 V HA -0.194 3.923 4.120 -0.006 0.000 0.248 433 V C 2.681 178.759 176.094 -0.026 0.000 1.051 433 V CA 2.315 64.579 62.300 -0.059 0.000 1.048 433 V CB -1.302 30.485 31.823 -0.059 0.000 0.666 433 V HN 0.596 nan 8.190 nan 0.000 0.456 434 T N -0.541 114.003 114.554 -0.017 0.000 2.746 434 T HA -0.244 4.102 4.350 -0.006 0.000 0.267 434 T C 1.845 176.559 174.700 0.023 0.000 1.039 434 T CA 1.759 63.863 62.100 0.006 0.000 1.142 434 T CB -0.412 68.462 68.868 0.009 0.000 0.866 434 T HN 0.553 nan 8.240 nan 0.000 0.444 435 D N 0.972 121.380 120.400 0.014 0.000 2.123 435 D HA -0.124 4.512 4.640 -0.006 0.000 0.196 435 D C 2.289 178.634 176.300 0.075 0.000 0.992 435 D CA 1.358 55.379 54.000 0.034 0.000 0.833 435 D CB -0.046 40.755 40.800 0.001 0.000 0.954 435 D HN 0.399 nan 8.370 nan 0.000 0.455 436 A N 0.624 123.470 122.820 0.043 0.000 1.969 436 A HA -0.120 4.196 4.320 -0.006 0.000 0.218 436 A C 2.165 179.858 177.584 0.183 0.000 1.169 436 A CA 0.769 52.863 52.037 0.094 0.000 0.635 436 A CB -0.541 18.459 19.000 0.000 0.000 0.810 436 A HN 0.343 nan 8.150 nan 0.000 0.445 437 L N -0.175 121.105 121.223 0.095 0.000 2.093 437 L HA -0.062 4.274 4.340 -0.006 0.000 0.208 437 L C 2.289 179.212 176.870 0.088 0.000 1.085 437 L CA 1.698 56.583 54.840 0.075 0.000 0.755 437 L CB -0.454 41.623 42.059 0.030 0.000 0.904 437 L HN 0.128 nan 8.230 nan 0.000 0.435 438 V N -1.221 118.752 119.914 0.098 0.000 2.343 438 V HA -0.289 3.827 4.120 -0.006 0.000 0.247 438 V C 2.155 178.315 176.094 0.110 0.000 1.051 438 V CA 1.989 64.340 62.300 0.085 0.000 1.036 438 V CB -0.974 30.899 31.823 0.083 0.000 0.654 438 V HN 0.773 nan 8.190 nan 0.000 0.451 439 W N 0.494 121.788 121.300 -0.010 0.000 2.355 439 W HA -0.189 4.468 4.660 -0.006 0.000 0.309 439 W C 2.277 178.792 176.519 -0.006 0.000 1.206 439 W CA 2.028 59.369 57.345 -0.007 0.000 1.284 439 W CB -0.393 29.060 29.460 -0.011 0.000 1.145 439 W HN 0.036 nan 8.180 nan 0.000 0.502 440 V N 1.298 121.238 119.914 0.042 0.000 2.343 440 V HA -0.333 3.783 4.120 -0.006 0.000 0.247 440 V C 2.239 178.209 176.094 -0.206 0.000 1.051 440 V CA 2.173 64.372 62.300 -0.169 0.000 1.036 440 V CB -0.834 31.014 31.823 0.042 0.000 0.654 440 V HN 0.223 nan 8.190 nan 0.000 0.451 441 I N 0.380 120.892 120.570 -0.098 0.000 2.226 441 I HA -0.213 3.953 4.170 -0.006 0.000 0.245 441 I C 2.613 178.658 176.117 -0.119 0.000 1.100 441 I CA 1.419 62.672 61.300 -0.078 0.000 1.374 441 I CB -0.572 37.413 38.000 -0.025 0.000 1.057 441 I HN 0.293 nan 8.210 nan 0.000 0.413 442 A N 0.487 123.216 122.820 -0.152 0.000 2.019 442 A HA -0.234 4.082 4.320 -0.006 0.000 0.219 442 A C 2.321 179.768 177.584 -0.229 0.000 1.164 442 A CA 1.474 53.416 52.037 -0.157 0.000 0.644 442 A CB -0.469 18.450 19.000 -0.136 0.000 0.805 442 A HN 0.347 nan 8.150 nan 0.000 0.449 443 K N 0.594 120.771 120.400 -0.372 0.000 2.439 443 K HA -0.074 4.242 4.320 -0.006 0.000 0.197 443 K C 1.802 178.269 176.600 -0.220 0.000 1.041 443 K CA 1.185 57.236 56.287 -0.393 0.000 0.970 443 K CB -0.102 32.001 32.500 -0.662 0.000 0.773 443 K HN 0.620 nan 8.250 nan 0.000 0.479 444 S N -1.248 114.356 115.700 -0.160 0.000 2.489 444 S HA 0.085 4.551 4.470 -0.006 0.000 0.228 444 S C 1.515 176.072 174.600 -0.072 0.000 0.995 444 S CA 0.574 58.718 58.200 -0.093 0.000 0.934 444 S CB 0.117 63.280 63.200 -0.062 0.000 0.771 444 S HN 0.493 nan 8.310 nan 0.000 0.522 445 G N 1.980 110.731 108.800 -0.081 0.000 2.253 445 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.251 445 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.251 445 G C 0.268 175.144 174.900 -0.040 0.000 0.998 445 G CA 0.035 45.100 45.100 -0.058 0.000 0.621 445 G HN 1.034 nan 8.290 nan 0.000 0.524 446 I N 1.190 121.738 120.570 -0.035 0.000 3.161 446 I HA 0.475 4.641 4.170 -0.006 0.000 0.284 446 I C 1.145 177.250 176.117 -0.021 0.000 1.252 446 I CA -0.060 61.226 61.300 -0.023 0.000 1.374 446 I CB 0.282 38.272 38.000 -0.017 0.000 1.359 446 I HN 0.565 nan 8.210 nan 0.000 0.606 447 S N 2.602 118.294 115.700 -0.014 0.000 2.569 447 S HA -0.026 4.440 4.470 -0.006 0.000 0.274 447 S C 1.243 175.837 174.600 -0.009 0.000 1.353 447 S CA 0.038 58.232 58.200 -0.010 0.000 1.023 447 S CB 1.337 64.533 63.200 -0.006 0.000 0.876 447 S HN 0.879 nan 8.310 nan 0.000 0.540 448 S N 0.827 116.523 115.700 -0.006 0.000 2.370 448 S HA -0.246 4.221 4.470 -0.006 0.000 0.226 448 S C 1.969 176.569 174.600 -0.000 0.000 1.033 448 S CA 1.855 60.053 58.200 -0.003 0.000 1.011 448 S CB -0.784 62.417 63.200 0.000 0.000 0.852 448 S HN 0.846 nan 8.310 nan 0.000 0.457 449 Q N 0.607 120.407 119.800 0.000 0.000 2.084 449 Q HA -0.068 4.268 4.340 -0.006 0.000 0.202 449 Q C 2.189 178.190 176.000 0.002 0.000 0.978 449 Q CA 1.818 57.623 55.803 0.002 0.000 0.844 449 Q CB -0.497 28.242 28.738 0.002 0.000 0.898 449 Q HN 0.459 nan 8.270 nan 0.000 0.426 450 Q N -0.114 119.686 119.800 -0.000 0.000 2.224 450 Q HA -0.105 4.232 4.340 -0.006 0.000 0.203 450 Q C 1.955 177.955 176.000 0.000 0.000 0.970 450 Q CA 1.274 57.077 55.803 -0.000 0.000 0.865 450 Q CB -0.037 28.700 28.738 -0.003 0.000 0.922 450 Q HN 0.612 nan 8.270 nan 0.000 0.445 451 Q N -0.451 119.348 119.800 -0.002 0.000 2.119 451 Q HA -0.051 4.285 4.340 -0.006 0.000 0.201 451 Q C 2.181 178.185 176.000 0.006 0.000 0.972 451 Q CA 1.307 57.108 55.803 -0.003 0.000 0.847 451 Q CB 0.104 28.837 28.738 -0.008 0.000 0.903 451 Q HN 0.216 nan 8.270 nan 0.000 0.433 452 S N 0.169 115.873 115.700 0.008 0.000 2.368 452 S HA -0.080 4.386 4.470 -0.006 0.000 0.224 452 S C 1.855 176.463 174.600 0.013 0.000 1.029 452 S CA 0.914 59.122 58.200 0.012 0.000 0.988 452 S CB -0.009 63.197 63.200 0.011 0.000 0.838 452 S HN 0.308 nan 8.310 nan 0.000 0.462 453 M N 1.003 120.609 119.600 0.010 0.000 2.229 453 M HA -0.003 4.473 4.480 -0.006 0.000 0.264 453 M C 2.179 178.487 176.300 0.015 0.000 1.063 453 M CA 1.223 56.530 55.300 0.011 0.000 1.114 453 M CB -1.087 31.517 32.600 0.007 0.000 1.387 453 M HN 0.297 nan 8.290 nan 0.000 0.420 454 R N 0.515 121.024 120.500 0.016 0.000 2.090 454 R HA -0.142 4.195 4.340 -0.006 0.000 0.228 454 R C 2.199 178.518 176.300 0.032 0.000 1.110 454 R CA 0.991 57.105 56.100 0.023 0.000 0.973 454 R CB -0.318 29.994 30.300 0.020 0.000 0.869 454 R HN 0.238 nan 8.270 nan 0.000 0.440 455 L N 0.932 122.171 121.223 0.027 0.000 2.017 455 L HA -0.063 4.273 4.340 -0.006 0.000 0.208 455 L C 2.301 179.193 176.870 0.037 0.000 1.073 455 L CA 2.251 57.111 54.840 0.033 0.000 0.745 455 L CB -0.824 41.252 42.059 0.028 0.000 0.894 455 L HN 0.268 nan 8.230 nan 0.000 0.432 456 A N -0.322 122.516 122.820 0.030 0.000 1.877 456 A HA -0.236 4.080 4.320 -0.006 0.000 0.216 456 A C 2.099 179.703 177.584 0.032 0.000 1.186 456 A CA 1.928 53.983 52.037 0.030 0.000 0.620 456 A CB -0.901 18.112 19.000 0.022 0.000 0.822 456 A HN 0.624 nan 8.150 nan 0.000 0.443 457 N N 0.134 118.850 118.700 0.026 0.000 2.149 457 N HA -0.108 4.628 4.740 -0.006 0.000 0.188 457 N C 1.649 177.179 175.510 0.033 0.000 1.019 457 N CA 1.346 54.406 53.050 0.017 0.000 0.857 457 N CB -0.494 37.999 38.487 0.009 0.000 0.997 457 N HN 0.532 nan 8.380 nan 0.000 0.426 458 L N 0.415 121.680 121.223 0.070 0.000 2.027 458 L HA -0.050 4.287 4.340 -0.006 0.000 0.206 458 L C 2.162 179.112 176.870 0.134 0.000 1.074 458 L CA 0.761 55.680 54.840 0.132 0.000 0.745 458 L CB -0.363 41.772 42.059 0.126 0.000 0.898 458 L HN 0.114 nan 8.230 nan 0.000 0.433 459 L N -1.022 120.255 121.223 0.091 0.000 2.156 459 L HA -0.163 4.173 4.340 -0.006 0.000 0.208 459 L C 2.557 179.479 176.870 0.087 0.000 1.095 459 L CA 0.908 55.800 54.840 0.086 0.000 0.770 459 L CB -0.362 41.734 42.059 0.061 0.000 0.914 459 L HN 0.332 nan 8.230 nan 0.000 0.439 460 M N -0.457 119.186 119.600 0.070 0.000 2.446 460 M HA -0.174 4.303 4.480 -0.006 0.000 0.263 460 M C 1.936 178.312 176.300 0.127 0.000 1.066 460 M CA 1.365 56.712 55.300 0.079 0.000 1.087 460 M CB -0.198 32.434 32.600 0.053 0.000 1.406 460 M HN 0.311 nan 8.290 nan 0.000 0.459 461 L N -0.327 120.946 121.223 0.082 0.000 2.492 461 L HA -0.065 4.271 4.340 -0.006 0.000 0.223 461 L C 2.064 179.048 176.870 0.190 0.000 1.132 461 L CA 0.194 55.066 54.840 0.053 0.000 0.850 461 L CB -0.311 41.603 42.059 -0.242 0.000 0.966 461 L HN 0.355 nan 8.230 nan 0.000 0.454 462 L N -0.904 120.424 121.223 0.176 0.000 2.191 462 L HA -0.189 4.147 4.340 -0.006 0.000 0.212 462 L C 2.561 179.504 176.870 0.122 0.000 1.103 462 L CA 0.850 55.782 54.840 0.154 0.000 0.769 462 L CB -0.341 41.784 42.059 0.111 0.000 0.908 462 L HN 0.240 nan 8.230 nan 0.000 0.438 463 S N -1.575 114.188 115.700 0.104 0.000 2.368 463 S HA -0.136 4.330 4.470 -0.006 0.000 0.224 463 S C 1.816 176.401 174.600 -0.025 0.000 1.029 463 S CA 0.708 58.913 58.200 0.009 0.000 0.988 463 S CB -0.296 62.856 63.200 -0.080 0.000 0.838 463 S HN 0.502 nan 8.310 nan 0.000 0.462 464 H N 0.366 119.457 119.070 0.035 0.000 2.389 464 H HA 0.030 4.582 4.556 -0.006 0.000 0.299 464 H C 2.264 177.638 175.328 0.075 0.000 1.081 464 H CA 1.430 57.494 56.048 0.027 0.000 1.345 464 H CB -0.336 29.394 29.762 -0.053 0.000 1.393 464 H HN 0.235 nan 8.280 nan 0.000 0.520 465 V N 1.258 121.297 119.914 0.209 0.000 2.295 465 V HA -0.249 3.867 4.120 -0.006 0.000 0.246 465 V C 2.656 178.814 176.094 0.106 0.000 1.049 465 V CA 1.991 64.394 62.300 0.171 0.000 1.024 465 V CB -0.484 31.455 31.823 0.194 0.000 0.648 465 V HN 0.237 nan 8.190 nan 0.000 0.447 466 R N -0.373 120.177 120.500 0.084 0.000 2.120 466 R HA -0.195 4.141 4.340 -0.006 0.000 0.234 466 R C 2.390 178.703 176.300 0.021 0.000 1.123 466 R CA 1.717 57.835 56.100 0.031 0.000 0.975 466 R CB -0.795 29.518 30.300 0.021 0.000 0.866 466 R HN 0.662 nan 8.270 nan 0.000 0.446 467 H N -0.137 118.918 119.070 -0.026 0.000 2.293 467 H HA -0.018 4.534 4.556 -0.006 0.000 0.300 467 H C 1.612 176.933 175.328 -0.012 0.000 1.082 467 H CA 2.004 58.032 56.048 -0.034 0.000 1.308 467 H CB -0.157 29.568 29.762 -0.062 0.000 1.375 467 H HN 0.355 nan 8.280 nan 0.000 0.495 468 A N 0.529 123.458 122.820 0.181 0.000 1.940 468 A HA -0.193 4.123 4.320 -0.006 0.000 0.219 468 A C 2.794 180.396 177.584 0.030 0.000 1.176 468 A CA 2.319 54.430 52.037 0.124 0.000 0.631 468 A CB -0.838 18.233 19.000 0.118 0.000 0.814 468 A HN 0.655 nan 8.150 nan 0.000 0.446 469 S N -0.045 115.647 115.700 -0.013 0.000 2.402 469 S HA -0.181 4.286 4.470 -0.006 0.000 0.229 469 S C 1.598 176.123 174.600 -0.125 0.000 1.021 469 S CA 1.432 59.577 58.200 -0.092 0.000 0.974 469 S CB -0.852 62.269 63.200 -0.132 0.000 0.800 469 S HN 0.706 nan 8.310 nan 0.000 0.484 470 N N 1.141 119.769 118.700 -0.121 0.000 2.142 470 N HA 0.003 4.739 4.740 -0.006 0.000 0.186 470 N C 1.794 177.243 175.510 -0.102 0.000 1.023 470 N CA 0.987 53.954 53.050 -0.138 0.000 0.852 470 N CB -0.008 38.362 38.487 -0.195 0.000 0.998 470 N HN 0.230 nan 8.380 nan 0.000 0.424 471 K N 0.522 120.872 120.400 -0.084 0.000 2.062 471 K HA 0.004 4.320 4.320 -0.006 0.000 0.205 471 K C 2.080 178.705 176.600 0.041 0.000 1.051 471 K CA 0.881 57.160 56.287 -0.013 0.000 0.941 471 K CB -0.750 31.770 32.500 0.033 0.000 0.719 471 K HN 0.214 nan 8.250 nan 0.000 0.440 472 G N 1.163 109.977 108.800 0.022 0.000 2.422 472 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.218 472 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.218 472 G C 1.607 176.540 174.900 0.055 0.000 1.146 472 G CA 0.960 46.085 45.100 0.041 0.000 0.769 472 G HN 0.210 nan 8.290 nan 0.000 0.547 473 M N 0.741 120.329 119.600 -0.020 0.000 2.132 473 M HA 0.045 4.522 4.480 -0.006 0.000 0.263 473 M C 2.283 178.605 176.300 0.037 0.000 1.065 473 M CA 2.011 57.299 55.300 -0.020 0.000 1.122 473 M CB -0.422 32.114 32.600 -0.107 0.000 1.365 473 M HN 0.411 nan 8.290 nan 0.000 0.411 474 E N -1.456 118.758 120.200 0.023 0.000 2.072 474 E HA -0.290 4.056 4.350 -0.006 0.000 0.191 474 E C 2.193 178.817 176.600 0.040 0.000 0.985 474 E CA 1.285 57.698 56.400 0.021 0.000 0.801 474 E CB -0.474 29.227 29.700 0.002 0.000 0.750 474 E HN 0.688 nan 8.360 nan 0.000 0.452 475 H N 0.715 119.782 119.070 -0.005 0.000 2.321 475 H HA -0.155 4.398 4.556 -0.006 0.000 0.300 475 H C 2.287 177.619 175.328 0.007 0.000 1.087 475 H CA 1.701 57.748 56.048 -0.002 0.000 1.319 475 H CB -0.129 29.633 29.762 0.000 0.000 1.379 475 H HN 0.304 nan 8.280 nan 0.000 0.501 476 L N 0.936 122.287 121.223 0.212 0.000 2.017 476 L HA -0.124 4.212 4.340 -0.006 0.000 0.208 476 L C 2.629 179.540 176.870 0.068 0.000 1.073 476 L CA 1.478 56.416 54.840 0.164 0.000 0.745 476 L CB -1.109 41.062 42.059 0.187 0.000 0.894 476 L HN 0.308 nan 8.230 nan 0.000 0.432 477 L N 0.132 121.388 121.223 0.055 0.000 2.042 477 L HA -0.241 4.095 4.340 -0.006 0.000 0.210 477 L C 2.324 179.182 176.870 -0.020 0.000 1.076 477 L CA 2.210 57.064 54.840 0.023 0.000 0.749 477 L CB -1.147 40.929 42.059 0.029 0.000 0.893 477 L HN 0.589 nan 8.230 nan 0.000 0.432 478 N N -0.823 117.846 118.700 -0.052 0.000 2.188 478 N HA -0.181 4.556 4.740 -0.006 0.000 0.184 478 N C 1.714 177.161 175.510 -0.106 0.000 1.018 478 N CA 1.386 54.382 53.050 -0.090 0.000 0.858 478 N CB 0.006 38.411 38.487 -0.137 0.000 0.989 478 N HN 0.354 nan 8.380 nan 0.000 0.426 479 M N 1.265 120.794 119.600 -0.118 0.000 2.374 479 M HA -0.084 4.392 4.480 -0.006 0.000 0.264 479 M C 2.080 178.350 176.300 -0.051 0.000 1.067 479 M CA 0.875 56.123 55.300 -0.085 0.000 1.103 479 M CB -0.664 31.919 32.600 -0.028 0.000 1.402 479 M HN 0.225 nan 8.290 nan 0.000 0.444 480 K N 0.028 120.398 120.400 -0.050 0.000 1.991 480 K HA -0.120 4.196 4.320 -0.006 0.000 0.207 480 K C 2.046 178.611 176.600 -0.060 0.000 1.045 480 K CA 1.594 57.838 56.287 -0.070 0.000 0.937 480 K CB -0.067 32.385 32.500 -0.079 0.000 0.720 480 K HN 0.285 nan 8.250 nan 0.000 0.438 481 C N 1.626 120.898 119.300 -0.046 0.000 2.403 481 C HA -0.067 4.389 4.460 -0.006 0.000 0.282 481 C C 2.035 177.009 174.990 -0.027 0.000 1.297 481 C CA 0.960 59.959 59.018 -0.032 0.000 1.785 481 C CB -0.707 27.016 27.740 -0.028 0.000 1.963 481 C HN 0.477 nan 8.230 nan 0.000 0.507 482 K N 0.436 120.815 120.400 -0.035 0.000 2.404 482 K HA 0.079 4.395 4.320 -0.006 0.000 0.194 482 K C 0.367 176.956 176.600 -0.017 0.000 1.023 482 K CA 0.118 56.389 56.287 -0.028 0.000 1.094 482 K CB -0.244 32.232 32.500 -0.040 0.000 0.841 482 K HN 0.601 nan 8.250 nan 0.000 0.523 483 N N -0.294 118.394 118.700 -0.019 0.000 2.693 483 N HA -0.195 4.541 4.740 -0.006 0.000 0.249 483 N C 0.461 175.970 175.510 -0.001 0.000 1.119 483 N CA 0.360 53.406 53.050 -0.007 0.000 0.717 483 N CB -1.694 36.802 38.487 0.014 0.000 1.071 483 N HN -0.045 nan 8.380 nan 0.000 0.555 484 V N -0.790 119.118 119.914 -0.010 0.000 3.078 484 V HA 0.011 4.127 4.120 -0.006 0.000 0.265 484 V C 0.998 177.097 176.094 0.009 0.000 1.122 484 V CA 1.418 63.717 62.300 -0.001 0.000 1.141 484 V CB 0.014 31.832 31.823 -0.009 0.000 0.735 484 V HN 0.438 nan 8.190 nan 0.000 0.498 485 V N -0.190 119.726 119.914 0.002 0.000 3.177 485 V HA 0.428 4.545 4.120 -0.006 0.000 0.287 485 V C -2.902 173.182 176.094 -0.015 0.000 1.465 485 V CA -1.563 60.742 62.300 0.008 0.000 1.020 485 V CB 2.832 34.663 31.823 0.013 0.000 1.152 485 V HN 0.110 nan 8.190 nan 0.000 0.448 486 P HA 0.366 nan 4.420 nan 0.000 0.282 486 P C -1.064 176.163 177.300 -0.121 0.000 1.274 486 P CA -0.059 63.048 63.100 0.012 0.000 0.770 486 P CB 1.413 33.220 31.700 0.178 0.000 0.867 487 V N 5.875 125.503 119.914 -0.476 0.000 2.340 487 V HA 0.339 4.455 4.120 -0.006 0.000 0.277 487 V C -0.641 175.079 176.094 -0.623 0.000 1.017 487 V CA -0.176 61.891 62.300 -0.388 0.000 0.820 487 V CB -0.190 31.472 31.823 -0.268 0.000 1.028 487 V HN 0.497 nan 8.190 nan 0.000 0.436 488 Y N 0.583 120.876 120.300 -0.012 0.000 2.974 488 Y HA 0.583 5.129 4.550 -0.006 0.000 0.310 488 Y C 0.787 176.664 175.900 -0.039 0.000 1.526 488 Y CA -0.804 57.283 58.100 -0.021 0.000 1.087 488 Y CB 0.473 38.926 38.460 -0.013 0.000 1.404 488 Y HN 0.485 nan 8.280 nan 0.000 0.491 489 D N -0.519 119.985 120.400 0.173 0.000 3.685 489 D HA -0.317 4.319 4.640 -0.006 0.000 0.152 489 D C 1.266 177.563 176.300 -0.004 0.000 0.966 489 D CA 1.493 55.527 54.000 0.056 0.000 1.085 489 D CB -0.791 40.031 40.800 0.037 0.000 0.521 489 D HN 0.525 nan 8.370 nan 0.000 0.543 490 L N -0.233 120.964 121.223 -0.044 0.000 1.994 490 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 490 L C 2.739 179.501 176.870 -0.180 0.000 1.071 490 L CA 1.364 56.143 54.840 -0.102 0.000 0.745 490 L CB -0.366 41.626 42.059 -0.111 0.000 0.892 490 L HN 0.392 nan 8.230 nan 0.000 0.431 491 L N -0.071 121.043 121.223 -0.181 0.000 1.990 491 L HA -0.274 4.062 4.340 -0.006 0.000 0.213 491 L C 2.365 179.105 176.870 -0.217 0.000 1.072 491 L CA 1.946 56.628 54.840 -0.264 0.000 0.755 491 L CB -0.798 41.172 42.059 -0.147 0.000 0.889 491 L HN 0.277 nan 8.230 nan 0.000 0.432 492 L N -0.195 120.962 121.223 -0.109 0.000 1.970 492 L HA -0.241 4.096 4.340 -0.006 0.000 0.212 492 L C 2.450 179.285 176.870 -0.057 0.000 1.071 492 L CA 2.386 57.181 54.840 -0.076 0.000 0.751 492 L CB -1.260 40.783 42.059 -0.026 0.000 0.889 492 L HN 0.560 nan 8.230 nan 0.000 0.432 493 E N -0.971 119.198 120.200 -0.052 0.000 2.070 493 E HA -0.278 4.068 4.350 -0.006 0.000 0.197 493 E C 2.102 178.661 176.600 -0.068 0.000 1.004 493 E CA 1.996 58.373 56.400 -0.039 0.000 0.805 493 E CB -0.092 29.586 29.700 -0.037 0.000 0.744 493 E HN 0.480 nan 8.360 nan 0.000 0.451 494 M N 0.142 119.622 119.600 -0.199 0.000 2.213 494 M HA -0.133 4.343 4.480 -0.006 0.000 0.263 494 M C 2.357 178.635 176.300 -0.036 0.000 1.062 494 M CA 0.817 55.928 55.300 -0.314 0.000 1.105 494 M CB -0.909 31.107 32.600 -0.973 0.000 1.385 494 M HN 0.236 nan 8.290 nan 0.000 0.417 495 L N 1.335 122.557 121.223 -0.002 0.000 2.017 495 L HA -0.152 4.184 4.340 -0.006 0.000 0.208 495 L C 2.007 178.980 176.870 0.171 0.000 1.073 495 L CA 1.814 56.783 54.840 0.214 0.000 0.745 495 L CB -0.851 41.282 42.059 0.124 0.000 0.894 495 L HN 0.297 nan 8.230 nan 0.000 0.432 496 N N 0.239 118.994 118.700 0.092 0.000 2.216 496 N HA 0.023 4.759 4.740 -0.006 0.000 0.183 496 N C 0.982 176.549 175.510 0.096 0.000 1.017 496 N CA 1.018 54.116 53.050 0.080 0.000 0.861 496 N CB -0.306 38.213 38.487 0.052 0.000 0.986 496 N HN 0.461 nan 8.380 nan 0.000 0.428 497 A N 0.000 122.885 122.820 0.108 0.000 2.254 497 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 497 A CA 0.000 52.109 52.037 0.120 0.000 0.836 497 A CB 0.000 19.086 19.000 0.143 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486