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 1e4k_1_B DATA FIRST_RESID 229 DATA SEQUENCE CPAPELLGGP SVFLFPPKPK DTLMISRTPE VTcVVVDVSH EDPQVKFNWY DATA SEQUENCE VDGVQVHNAK TKPREQQYNS TYRVVSVLTV LHQNWLDGKE YKcKVSNKAL DATA SEQUENCE PAPIEKTISK AKGQPREPQV YTLPPSREEM TKNQVSLTcL VKGFYPSDIA DATA SEQUENCE VEWESNGQPE NNYKTTPPVL DSDGSFFLYS KLTVDKSRWQ QGNVFScSVM DATA SEQUENCE HEALHNHYTQ KSLSLS 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 229 C HA 0.000 nan 4.460 nan 0.000 0.325 229 C C 0.000 174.978 174.990 -0.020 0.000 1.270 229 C CA 0.000 59.008 59.018 -0.017 0.000 1.963 229 C CB 0.000 27.730 27.740 -0.016 0.000 2.134 230 P HA 0.383 nan 4.420 nan 0.000 0.250 230 P C 0.330 177.615 177.300 -0.026 0.000 1.198 230 P CA 1.140 64.227 63.100 -0.022 0.000 1.118 230 P CB -0.270 31.418 31.700 -0.020 0.000 1.208 231 A N 5.852 128.655 122.820 -0.029 0.000 2.616 231 A HA -0.030 4.290 4.320 -0.001 0.000 0.242 231 A C -1.407 176.157 177.584 -0.034 0.000 0.987 231 A CA -0.571 51.446 52.037 -0.033 0.000 0.800 231 A CB -0.919 18.058 19.000 -0.039 0.000 0.883 231 A HN 0.402 nan 8.150 nan 0.000 0.496 232 P HA 0.122 nan 4.420 nan 0.000 0.258 232 P C -0.231 177.046 177.300 -0.039 0.000 1.214 232 P CA 0.666 63.747 63.100 -0.032 0.000 0.872 232 P CB 0.225 31.908 31.700 -0.028 0.000 0.890 233 E N 3.742 123.917 120.200 -0.042 0.000 2.183 233 E HA 0.497 4.846 4.350 -0.001 0.000 0.271 233 E C -0.868 175.704 176.600 -0.048 0.000 0.919 233 E CA -0.693 55.676 56.400 -0.051 0.000 0.781 233 E CB 0.539 30.203 29.700 -0.060 0.000 1.140 233 E HN 0.268 nan 8.360 nan 0.000 0.402 234 L N 4.463 125.654 121.223 -0.052 0.000 1.765 234 L HA -0.137 4.203 4.340 -0.001 0.000 0.613 234 L C -1.426 175.423 176.870 -0.035 0.000 1.001 234 L CA 0.019 54.831 54.840 -0.046 0.000 1.298 234 L CB -0.743 41.291 42.059 -0.042 0.000 2.104 234 L HN 0.708 nan 8.230 nan 0.000 1.040 235 L N 3.290 124.493 121.223 -0.035 0.000 2.487 235 L HA 0.517 4.856 4.340 -0.001 0.000 0.261 235 L C 1.055 177.909 176.870 -0.026 0.000 1.223 235 L CA 0.482 55.305 54.840 -0.028 0.000 0.883 235 L CB 1.380 43.422 42.059 -0.028 0.000 1.065 235 L HN 0.902 nan 8.230 nan 0.000 0.488 236 G N 1.728 110.516 108.800 -0.021 0.000 2.602 236 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.306 236 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.306 236 G C 0.580 175.468 174.900 -0.020 0.000 1.301 236 G CA 0.179 45.269 45.100 -0.017 0.000 0.974 236 G HN 1.458 nan 8.290 nan 0.000 0.547 237 G N -1.353 107.436 108.800 -0.018 0.000 2.992 237 G HA2 0.140 4.100 3.960 -0.001 0.000 0.340 237 G HA3 0.140 4.100 3.960 -0.001 0.000 0.340 237 G C -1.888 173.003 174.900 -0.016 0.000 1.539 237 G CA 0.514 45.602 45.100 -0.020 0.000 0.997 237 G HN 1.091 nan 8.290 nan 0.000 0.561 238 P HA 0.413 nan 4.420 nan 0.000 0.274 238 P C -0.098 177.200 177.300 -0.003 0.000 1.231 238 P CA -0.252 62.852 63.100 0.006 0.000 0.790 238 P CB 1.132 32.838 31.700 0.009 0.000 0.951 239 S N 0.244 115.968 115.700 0.040 0.000 2.687 239 S HA 0.574 5.044 4.470 -0.001 0.000 0.283 239 S C -0.349 174.283 174.600 0.054 0.000 1.170 239 S CA -0.635 57.566 58.200 0.002 0.000 1.008 239 S CB 0.924 64.146 63.200 0.037 0.000 1.026 239 S HN 0.190 nan 8.310 nan 0.000 0.541 240 V N 2.337 122.192 119.914 -0.099 0.000 2.569 240 V HA 0.495 4.615 4.120 -0.001 0.000 0.301 240 V C -1.643 174.395 176.094 -0.093 0.000 1.044 240 V CA -0.529 61.780 62.300 0.014 0.000 0.874 240 V CB 1.049 32.831 31.823 -0.068 0.000 1.002 240 V HN 0.754 nan 8.190 nan 0.000 0.424 241 F N 4.720 124.700 119.950 0.049 0.000 2.492 241 F HA 0.701 5.227 4.527 -0.001 0.000 0.327 241 F C -0.093 175.752 175.800 0.075 0.000 1.079 241 F CA -1.175 56.815 58.000 -0.016 0.000 0.967 241 F CB 1.780 40.749 39.000 -0.053 0.000 1.169 241 F HN 0.208 nan 8.300 nan 0.000 0.472 242 L N 3.600 124.882 121.223 0.099 0.000 2.404 242 L HA 0.533 4.872 4.340 -0.001 0.000 0.272 242 L C -1.731 175.183 176.870 0.074 0.000 0.980 242 L CA -0.517 54.455 54.840 0.218 0.000 0.836 242 L CB 0.950 43.104 42.059 0.159 0.000 1.238 242 L HN 0.432 nan 8.230 nan 0.000 0.408 243 F N 5.551 125.591 119.950 0.151 0.000 2.397 243 F HA 0.642 5.169 4.527 -0.001 0.000 0.331 243 F C -1.849 173.964 175.800 0.021 0.000 1.090 243 F CA -2.462 55.588 58.000 0.083 0.000 1.065 243 F CB 0.542 39.569 39.000 0.046 0.000 1.184 243 F HN 0.321 nan 8.300 nan 0.000 0.499 244 P HA 0.349 nan 4.420 nan 0.000 0.284 244 P C -2.783 174.357 177.300 -0.266 0.000 1.292 244 P CA -1.696 61.322 63.100 -0.137 0.000 0.800 244 P CB 0.767 32.430 31.700 -0.062 0.000 1.188 245 P HA 0.219 nan 4.420 nan 0.000 0.274 245 P C -0.250 176.864 177.300 -0.310 0.000 1.260 245 P CA -0.093 62.694 63.100 -0.522 0.000 0.793 245 P CB 0.201 31.392 31.700 -0.849 0.000 1.048 246 K N 1.334 121.608 120.400 -0.210 0.000 2.201 246 K HA 0.230 4.550 4.320 -0.001 0.000 0.278 246 K C -1.844 174.707 176.600 -0.082 0.000 1.027 246 K CA -2.005 54.218 56.287 -0.107 0.000 0.909 246 K CB 0.495 32.951 32.500 -0.073 0.000 1.062 246 K HN 0.188 nan 8.250 nan 0.000 0.465 247 P HA -0.256 nan 4.420 nan 0.000 0.214 247 P C 1.138 178.459 177.300 0.035 0.000 1.172 247 P CA 1.680 64.790 63.100 0.018 0.000 0.925 247 P CB 0.293 32.002 31.700 0.015 0.000 0.793 248 K N -0.580 119.835 120.400 0.024 0.000 2.020 248 K HA -0.210 4.109 4.320 -0.001 0.000 0.212 248 K C 1.564 178.200 176.600 0.061 0.000 1.050 248 K CA 2.153 58.466 56.287 0.043 0.000 0.929 248 K CB -0.727 31.789 32.500 0.028 0.000 0.714 248 K HN 0.031 nan 8.250 nan 0.000 0.443 249 D N -0.586 119.831 120.400 0.029 0.000 2.362 249 D HA -0.144 4.496 4.640 -0.001 0.000 0.215 249 D C 1.433 177.811 176.300 0.131 0.000 0.978 249 D CA 1.557 55.583 54.000 0.044 0.000 0.921 249 D CB -0.214 40.563 40.800 -0.038 0.000 0.895 249 D HN 0.484 nan 8.370 nan 0.000 0.494 250 T N -2.811 111.828 114.554 0.142 0.000 3.069 250 T HA 0.157 4.507 4.350 -0.001 0.000 0.252 250 T C 1.131 176.055 174.700 0.373 0.000 1.053 250 T CA -0.096 62.178 62.100 0.290 0.000 0.964 250 T CB 0.050 69.062 68.868 0.241 0.000 1.005 250 T HN 0.011 nan 8.240 nan 0.000 0.532 251 L N -0.455 120.911 121.223 0.239 0.000 2.966 251 L HA 0.597 4.936 4.340 -0.001 0.000 0.262 251 L C 0.346 177.196 176.870 -0.034 0.000 1.165 251 L CA 0.126 55.102 54.840 0.226 0.000 0.978 251 L CB 0.156 42.474 42.059 0.432 0.000 1.337 251 L HN 0.184 nan 8.230 nan 0.000 0.563 252 M N 0.413 119.973 119.600 -0.067 0.000 2.016 252 M HA 0.250 4.730 4.480 -0.001 0.000 0.315 252 M C 0.597 176.726 176.300 -0.286 0.000 0.930 252 M CA -0.474 54.738 55.300 -0.147 0.000 0.899 252 M CB 1.421 33.987 32.600 -0.057 0.000 1.401 252 M HN 0.000 nan 8.290 nan 0.000 0.386 253 I N -0.238 120.013 120.570 -0.531 0.000 2.285 253 I HA -0.379 3.791 4.170 -0.001 0.000 0.254 253 I C 2.358 178.330 176.117 -0.242 0.000 1.093 253 I CA 2.123 63.002 61.300 -0.702 0.000 1.368 253 I CB -1.607 36.172 38.000 -0.369 0.000 1.054 253 I HN 0.731 nan 8.210 nan 0.000 0.435 254 S N 0.363 115.977 115.700 -0.144 0.000 2.500 254 S HA -0.078 4.392 4.470 -0.001 0.000 0.239 254 S C 1.106 175.704 174.600 -0.005 0.000 0.989 254 S CA 0.339 58.505 58.200 -0.056 0.000 0.951 254 S CB -0.437 62.727 63.200 -0.059 0.000 0.759 254 S HN 0.510 nan 8.310 nan 0.000 0.523 255 R N 1.179 121.701 120.500 0.036 0.000 2.460 255 R HA 0.418 4.758 4.340 -0.001 0.000 0.303 255 R C -0.867 175.541 176.300 0.180 0.000 0.968 255 R CA -0.273 55.883 56.100 0.093 0.000 0.889 255 R CB 1.428 31.785 30.300 0.095 0.000 1.123 255 R HN 0.137 nan 8.270 nan 0.000 0.455 256 T N 4.529 119.112 114.554 0.047 0.000 2.891 256 T HA 0.200 4.550 4.350 -0.001 0.000 0.315 256 T C -2.102 172.525 174.700 -0.122 0.000 1.054 256 T CA -1.418 60.663 62.100 -0.031 0.000 0.958 256 T CB 0.527 69.366 68.868 -0.049 0.000 1.008 256 T HN 0.343 nan 8.240 nan 0.000 0.521 257 P HA 0.267 nan 4.420 nan 0.000 0.280 257 P C -0.695 176.411 177.300 -0.324 0.000 1.244 257 P CA -0.445 62.477 63.100 -0.298 0.000 0.784 257 P CB 0.854 32.303 31.700 -0.419 0.000 0.913 258 E N 1.512 121.526 120.200 -0.311 0.000 2.275 258 E HA 0.492 4.841 4.350 -0.001 0.000 0.270 258 E C -1.347 175.059 176.600 -0.324 0.000 0.882 258 E CA -1.238 54.977 56.400 -0.309 0.000 0.758 258 E CB 1.788 31.348 29.700 -0.233 0.000 1.195 258 E HN 0.035 nan 8.360 nan 0.000 0.419 259 V N 2.370 122.068 119.914 -0.360 0.000 2.567 259 V HA 0.492 4.612 4.120 -0.001 0.000 0.289 259 V C -0.358 175.715 176.094 -0.036 0.000 1.049 259 V CA 0.142 62.299 62.300 -0.238 0.000 0.969 259 V CB 1.758 33.420 31.823 -0.267 0.000 0.995 259 V HN 0.874 nan 8.190 nan 0.000 0.471 260 T N 4.803 119.450 114.554 0.156 0.000 2.921 260 T HA 0.312 4.661 4.350 -0.001 0.000 0.297 260 T C -1.046 173.949 174.700 0.491 0.000 1.013 260 T CA -0.470 61.792 62.100 0.269 0.000 0.990 260 T CB 0.912 69.813 68.868 0.054 0.000 1.023 260 T HN 0.793 nan 8.240 nan 0.000 0.447 261 c N 6.402 125.363 118.600 0.602 0.000 2.255 261 c HA 0.820 5.390 4.570 -0.001 0.000 0.326 261 c C -0.105 174.291 174.090 0.511 0.000 1.258 261 c CA -0.211 56.437 56.329 0.531 0.000 1.676 261 c CB -1.216 41.526 42.510 0.387 0.000 2.314 261 c HN 0.789 nan 8.230 nan 0.000 0.509 262 V N 5.980 126.182 119.914 0.481 0.000 2.850 262 V HA 0.688 4.808 4.120 -0.001 0.000 0.315 262 V C -0.290 176.014 176.094 0.350 0.000 1.064 262 V CA -0.599 61.938 62.300 0.395 0.000 0.979 262 V CB 1.817 33.837 31.823 0.329 0.000 1.039 262 V HN 0.570 nan 8.190 nan 0.000 0.452 263 V N 2.950 123.028 119.914 0.272 0.000 2.498 263 V HA 0.344 4.464 4.120 -0.001 0.000 0.283 263 V C -0.092 176.110 176.094 0.181 0.000 1.015 263 V CA -0.297 62.105 62.300 0.171 0.000 0.867 263 V CB 1.687 33.524 31.823 0.023 0.000 1.025 263 V HN 0.789 nan 8.190 nan 0.000 0.441 264 V N 1.169 121.202 119.914 0.198 0.000 3.613 264 V HA 0.630 4.750 4.120 -0.001 0.000 0.283 264 V C 0.559 176.725 176.094 0.120 0.000 1.052 264 V CA -0.783 61.608 62.300 0.152 0.000 0.937 264 V CB 0.656 32.544 31.823 0.108 0.000 1.241 264 V HN 0.732 nan 8.190 nan 0.000 0.429 265 D N -0.370 120.081 120.400 0.087 0.000 2.755 265 D HA -0.132 4.507 4.640 -0.001 0.000 0.227 265 D C -0.437 175.882 176.300 0.032 0.000 1.211 265 D CA 0.693 54.719 54.000 0.044 0.000 0.663 265 D CB -1.067 39.758 40.800 0.041 0.000 0.983 265 D HN 0.506 nan 8.370 nan 0.000 0.407 266 V N 1.106 121.051 119.914 0.053 0.000 2.370 266 V HA 0.251 4.370 4.120 -0.001 0.000 0.283 266 V C 0.958 177.029 176.094 -0.040 0.000 1.023 266 V CA -0.712 61.621 62.300 0.056 0.000 0.857 266 V CB 1.777 33.689 31.823 0.148 0.000 0.985 266 V HN 0.407 nan 8.190 nan 0.000 0.443 267 S N 3.902 119.561 115.700 -0.068 0.000 2.563 267 S HA 0.016 4.486 4.470 -0.001 0.000 0.269 267 S C 0.804 175.275 174.600 -0.216 0.000 1.364 267 S CA 0.004 58.112 58.200 -0.152 0.000 1.010 267 S CB 0.276 63.449 63.200 -0.045 0.000 0.877 267 S HN 0.738 nan 8.310 nan 0.000 0.549 268 H N 0.165 119.136 119.070 -0.165 0.000 2.553 268 H HA 0.208 4.763 4.556 -0.001 0.000 0.265 268 H C 1.046 176.357 175.328 -0.027 0.000 0.964 268 H CA 0.488 56.411 56.048 -0.208 0.000 1.156 268 H CB 0.155 29.768 29.762 -0.248 0.000 1.411 268 H HN 0.676 nan 8.280 nan 0.000 0.558 269 E N 0.284 120.535 120.200 0.084 0.000 2.385 269 E HA 0.009 4.359 4.350 -0.001 0.000 0.194 269 E C -0.207 176.436 176.600 0.072 0.000 1.013 269 E CA 0.462 56.904 56.400 0.071 0.000 0.866 269 E CB 0.618 30.343 29.700 0.041 0.000 0.832 269 E HN 0.260 nan 8.360 nan 0.000 0.500 270 D N -0.988 119.461 120.400 0.081 0.000 3.118 270 D HA 0.082 4.722 4.640 -0.001 0.000 0.259 270 D C -2.228 174.140 176.300 0.112 0.000 1.292 270 D CA -0.902 53.147 54.000 0.081 0.000 0.784 270 D CB 1.290 42.119 40.800 0.049 0.000 1.413 270 D HN -0.060 nan 8.370 nan 0.000 0.583 271 P HA -0.104 nan 4.420 nan 0.000 0.221 271 P C 0.675 178.060 177.300 0.143 0.000 1.150 271 P CA 0.677 63.925 63.100 0.246 0.000 0.800 271 P CB 0.576 32.463 31.700 0.312 0.000 0.787 272 Q N 0.854 120.720 119.800 0.111 0.000 2.244 272 Q HA 0.112 4.452 4.340 -0.001 0.000 0.276 272 Q C -0.991 175.058 176.000 0.082 0.000 1.122 272 Q CA 0.503 56.361 55.803 0.093 0.000 0.920 272 Q CB 0.125 28.911 28.738 0.079 0.000 1.186 272 Q HN -0.050 nan 8.270 nan 0.000 0.393 273 V N 5.159 125.133 119.914 0.099 0.000 2.604 273 V HA 0.413 4.533 4.120 -0.001 0.000 0.305 273 V C -0.320 175.830 176.094 0.094 0.000 1.043 273 V CA -0.682 61.639 62.300 0.034 0.000 0.888 273 V CB 2.123 33.936 31.823 -0.015 0.000 0.995 273 V HN 0.580 nan 8.190 nan 0.000 0.429 274 K N 3.755 124.155 120.400 -0.000 0.000 2.413 274 K HA 0.585 4.904 4.320 -0.001 0.000 0.257 274 K C -1.681 174.962 176.600 0.072 0.000 0.946 274 K CA -0.426 55.946 56.287 0.142 0.000 0.823 274 K CB 1.364 33.944 32.500 0.135 0.000 1.109 274 K HN 0.445 nan 8.250 nan 0.000 0.427 275 F N 1.628 121.595 119.950 0.028 0.000 2.432 275 F HA 0.443 4.970 4.527 -0.001 0.000 0.329 275 F C 0.109 175.876 175.800 -0.056 0.000 1.076 275 F CA -0.810 57.162 58.000 -0.046 0.000 1.018 275 F CB 1.140 40.134 39.000 -0.009 0.000 1.201 275 F HN 0.442 nan 8.300 nan 0.000 0.489 276 N N 0.169 118.913 118.700 0.074 0.000 2.264 276 N HA 0.489 5.229 4.740 -0.001 0.000 0.288 276 N C -2.052 173.487 175.510 0.049 0.000 1.094 276 N CA -0.657 52.421 53.050 0.047 0.000 0.817 276 N CB 1.553 40.078 38.487 0.064 0.000 1.604 276 N HN 0.491 nan 8.380 nan 0.000 0.473 277 W N 1.036 122.302 121.300 -0.056 0.000 2.761 277 W HA 0.547 5.206 4.660 -0.001 0.000 0.340 277 W C -1.096 175.338 176.519 -0.141 0.000 1.072 277 W CA -0.406 56.993 57.345 0.089 0.000 1.215 277 W CB 1.132 30.645 29.460 0.088 0.000 1.420 277 W HN 0.354 nan 8.180 nan 0.000 0.519 278 Y N 1.665 122.161 120.300 0.325 0.000 2.346 278 Y HA 0.529 5.079 4.550 -0.001 0.000 0.332 278 Y C -0.306 175.648 175.900 0.089 0.000 0.985 278 Y CA -1.320 56.877 58.100 0.162 0.000 1.112 278 Y CB 1.275 39.777 38.460 0.071 0.000 1.170 278 Y HN -0.024 nan 8.280 nan 0.000 0.447 279 V N 3.466 123.451 119.914 0.118 0.000 2.439 279 V HA 0.166 4.285 4.120 -0.001 0.000 0.282 279 V C -0.066 175.993 176.094 -0.058 0.000 1.039 279 V CA -0.717 61.531 62.300 -0.087 0.000 0.913 279 V CB 1.295 33.078 31.823 -0.068 0.000 0.983 279 V HN 0.836 nan 8.190 nan 0.000 0.460 280 D N 4.234 124.552 120.400 -0.136 0.000 2.755 280 D HA -0.195 4.445 4.640 -0.001 0.000 0.228 280 D C 1.066 177.372 176.300 0.010 0.000 1.172 280 D CA 1.818 55.781 54.000 -0.062 0.000 0.630 280 D CB -0.957 39.808 40.800 -0.058 0.000 1.040 280 D HN 1.380 nan 8.370 nan 0.000 0.418 281 G N -1.567 107.274 108.800 0.068 0.000 2.401 281 G HA2 0.035 3.995 3.960 -0.001 0.000 0.283 281 G HA3 0.035 3.995 3.960 -0.001 0.000 0.283 281 G C 0.125 175.141 174.900 0.193 0.000 1.117 281 G CA 0.192 45.380 45.100 0.146 0.000 1.051 281 G HN 1.173 nan 8.290 nan 0.000 0.510 282 V N -2.936 117.100 119.914 0.204 0.000 3.178 282 V HA 0.874 4.994 4.120 -0.001 0.000 0.302 282 V C -0.058 175.991 176.094 -0.076 0.000 1.262 282 V CA -0.305 62.048 62.300 0.088 0.000 1.030 282 V CB 1.703 33.553 31.823 0.045 0.000 1.074 282 V HN 2.236 nan 8.190 nan 0.000 0.438 283 Q N -0.129 119.605 119.800 -0.111 0.000 2.432 283 Q HA -0.154 4.185 4.340 -0.001 0.000 0.349 283 Q C 0.047 175.785 176.000 -0.437 0.000 1.441 283 Q CA 0.808 56.506 55.803 -0.175 0.000 0.926 283 Q CB -2.087 26.598 28.738 -0.088 0.000 1.124 283 Q HN 1.568 nan 8.270 nan 0.000 0.331 284 V N 1.595 121.290 119.914 -0.365 0.000 2.220 284 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 284 V C 1.454 177.383 176.094 -0.275 0.000 1.049 284 V CA 2.296 64.358 62.300 -0.396 0.000 1.003 284 V CB -0.165 31.667 31.823 0.015 0.000 0.634 284 V HN 0.927 nan 8.190 nan 0.000 0.444 285 H N -1.269 117.767 119.070 -0.057 0.000 2.893 285 H HA 0.243 4.799 4.556 -0.001 0.000 0.270 285 H C 1.775 177.104 175.328 0.002 0.000 1.095 285 H CA 0.349 56.399 56.048 0.003 0.000 1.186 285 H CB 0.183 29.962 29.762 0.028 0.000 1.562 285 H HN 0.473 nan 8.280 nan 0.000 0.536 286 N N 1.957 120.708 118.700 0.086 0.000 2.004 286 N HA -0.074 4.665 4.740 -0.001 0.000 0.196 286 N C 0.957 176.500 175.510 0.055 0.000 1.080 286 N CA 2.018 55.099 53.050 0.052 0.000 0.881 286 N CB 0.083 38.578 38.487 0.013 0.000 1.073 286 N HN 0.438 nan 8.380 nan 0.000 0.439 287 A N -2.173 120.666 122.820 0.032 0.000 3.416 287 A HA 0.426 4.745 4.320 -0.001 0.000 0.251 287 A C -0.645 176.924 177.584 -0.025 0.000 0.996 287 A CA 0.324 52.374 52.037 0.022 0.000 0.543 287 A CB -0.580 18.430 19.000 0.017 0.000 1.711 287 A HN 0.360 nan 8.150 nan 0.000 0.848 288 K N -1.241 119.125 120.400 -0.056 0.000 3.339 288 K HA -0.126 4.194 4.320 -0.001 0.000 0.276 288 K C 0.230 176.718 176.600 -0.187 0.000 1.375 288 K CA 1.695 57.923 56.287 -0.099 0.000 0.850 288 K CB -2.291 30.160 32.500 -0.082 0.000 1.665 288 K HN 1.930 nan 8.250 nan 0.000 0.503 289 T N -1.444 113.001 114.554 -0.182 0.000 2.855 289 T HA 0.732 5.082 4.350 -0.001 0.000 0.275 289 T C -0.460 174.114 174.700 -0.209 0.000 1.022 289 T CA -0.677 61.246 62.100 -0.294 0.000 0.977 289 T CB 1.957 70.696 68.868 -0.215 0.000 1.559 289 T HN 0.227 nan 8.240 nan 0.000 0.600 290 K N 1.058 121.334 120.400 -0.207 0.000 2.669 290 K HA 0.437 4.756 4.320 -0.001 0.000 0.274 290 K C -3.246 173.239 176.600 -0.192 0.000 1.057 290 K CA -0.761 55.427 56.287 -0.165 0.000 1.001 290 K CB 2.486 34.891 32.500 -0.157 0.000 1.384 290 K HN 0.577 nan 8.250 nan 0.000 0.418 291 P HA 0.548 nan 4.420 nan 0.000 0.339 291 P C -2.363 174.884 177.300 -0.089 0.000 1.241 291 P CA -0.848 62.136 63.100 -0.194 0.000 1.415 291 P CB 2.189 33.626 31.700 -0.439 0.000 2.468 292 R N 0.120 120.593 120.500 -0.046 0.000 3.321 292 R HA 0.248 4.588 4.340 -0.001 0.000 0.285 292 R C -0.759 175.514 176.300 -0.045 0.000 1.149 292 R CA -0.405 55.676 56.100 -0.031 0.000 1.191 292 R CB -0.747 29.526 30.300 -0.043 0.000 1.276 292 R HN 0.540 nan 8.270 nan 0.000 0.429 293 E N 1.772 121.932 120.200 -0.067 0.000 3.492 293 E HA -0.223 4.126 4.350 -0.001 0.000 0.314 293 E C -1.025 175.447 176.600 -0.213 0.000 0.866 293 E CA 1.531 57.823 56.400 -0.181 0.000 1.014 293 E CB 0.476 30.004 29.700 -0.287 0.000 1.033 293 E HN 0.579 nan 8.360 nan 0.000 0.505 294 Q N 1.610 121.242 119.800 -0.280 0.000 2.313 294 Q HA 0.095 4.434 4.340 -0.001 0.000 0.255 294 Q C -1.307 174.594 176.000 -0.165 0.000 0.944 294 Q CA -0.632 55.040 55.803 -0.219 0.000 0.881 294 Q CB 1.582 30.222 28.738 -0.163 0.000 1.375 294 Q HN 0.540 nan 8.270 nan 0.000 0.422 295 Q N 1.280 121.014 119.800 -0.111 0.000 2.967 295 Q HA 0.156 4.496 4.340 -0.001 0.000 0.201 295 Q C -1.051 174.776 176.000 -0.287 0.000 1.148 295 Q CA 1.263 57.106 55.803 0.067 0.000 1.177 295 Q CB 0.410 29.183 28.738 0.058 0.000 1.323 295 Q HN 0.624 nan 8.270 nan 0.000 0.676 296 Y N -1.856 118.548 120.300 0.173 0.000 1.898 296 Y HA 0.018 4.568 4.550 -0.001 0.000 0.230 296 Y C 0.878 176.820 175.900 0.070 0.000 1.649 296 Y CA 0.220 58.379 58.100 0.098 0.000 1.037 296 Y CB -0.809 37.701 38.460 0.083 0.000 4.505 296 Y HN 0.729 nan 8.280 nan 0.000 0.183 297 N N 0.569 119.458 118.700 0.316 0.000 2.354 297 N HA 0.076 4.816 4.740 -0.001 0.000 0.179 297 N C 0.372 175.958 175.510 0.126 0.000 1.021 297 N CA 1.484 54.628 53.050 0.156 0.000 0.887 297 N CB 0.046 38.581 38.487 0.080 0.000 0.974 297 N HN 0.397 nan 8.380 nan 0.000 0.437 298 S N -4.727 111.056 115.700 0.138 0.000 4.673 298 S HA -0.001 4.469 4.470 -0.001 0.000 0.041 298 S C -0.224 174.370 174.600 -0.009 0.000 0.860 298 S CA -0.235 58.046 58.200 0.135 0.000 0.917 298 S CB -1.565 61.685 63.200 0.083 0.000 0.373 298 S HN 0.348 nan 8.310 nan 0.000 0.801 299 T N 1.007 115.524 114.554 -0.061 0.000 2.883 299 T HA 0.700 5.049 4.350 -0.001 0.000 0.301 299 T C -1.794 172.886 174.700 -0.033 0.000 1.158 299 T CA -0.280 61.677 62.100 -0.237 0.000 1.007 299 T CB 0.992 69.824 68.868 -0.060 0.000 1.186 299 T HN 0.167 nan 8.240 nan 0.000 0.499 300 Y N 1.687 121.930 120.300 -0.096 0.000 2.354 300 Y HA 0.706 5.256 4.550 -0.001 0.000 0.322 300 Y C 0.703 176.681 175.900 0.130 0.000 1.253 300 Y CA -1.281 56.840 58.100 0.034 0.000 1.272 300 Y CB 0.965 39.429 38.460 0.007 0.000 1.255 300 Y HN 0.610 nan 8.280 nan 0.000 0.500 301 R N 0.459 121.171 120.500 0.353 0.000 2.628 301 R HA 0.827 5.167 4.340 -0.001 0.000 0.288 301 R C -2.486 173.933 176.300 0.199 0.000 0.980 301 R CA -0.527 55.753 56.100 0.301 0.000 0.891 301 R CB 1.520 32.111 30.300 0.485 0.000 1.188 301 R HN 0.504 nan 8.270 nan 0.000 0.450 302 V N 4.572 124.619 119.914 0.221 0.000 2.888 302 V HA 0.539 4.658 4.120 -0.001 0.000 0.309 302 V C -0.868 175.450 176.094 0.374 0.000 1.114 302 V CA -0.652 61.805 62.300 0.261 0.000 0.940 302 V CB 2.412 34.416 31.823 0.302 0.000 1.021 302 V HN 0.664 nan 8.190 nan 0.000 0.426 303 V N 2.326 122.402 119.914 0.269 0.000 3.019 303 V HA 0.800 4.920 4.120 -0.001 0.000 0.317 303 V C -0.161 175.891 176.094 -0.070 0.000 1.094 303 V CA -0.569 61.849 62.300 0.198 0.000 1.000 303 V CB 2.176 34.042 31.823 0.071 0.000 1.060 303 V HN 0.815 nan 8.190 nan 0.000 0.443 304 S N 0.632 116.327 115.700 -0.008 0.000 2.572 304 S HA 0.719 5.189 4.470 -0.001 0.000 0.274 304 S C -1.171 173.499 174.600 0.116 0.000 1.150 304 S CA -0.421 57.691 58.200 -0.146 0.000 0.944 304 S CB 1.737 64.752 63.200 -0.308 0.000 1.071 304 S HN 0.543 nan 8.310 nan 0.000 0.479 305 V N 4.339 124.189 119.914 -0.107 0.000 2.540 305 V HA 0.633 4.753 4.120 -0.001 0.000 0.302 305 V C -0.642 175.186 176.094 -0.444 0.000 1.035 305 V CA -0.786 61.397 62.300 -0.195 0.000 0.873 305 V CB 1.467 33.193 31.823 -0.162 0.000 0.992 305 V HN 0.744 nan 8.190 nan 0.000 0.428 306 L N 4.139 124.959 121.223 -0.671 0.000 2.318 306 L HA 0.601 4.940 4.340 -0.001 0.000 0.277 306 L C 0.332 176.909 176.870 -0.489 0.000 1.008 306 L CA 0.375 54.734 54.840 -0.801 0.000 0.846 306 L CB 1.530 42.779 42.059 -1.350 0.000 1.220 306 L HN 0.753 nan 8.230 nan 0.000 0.423 307 T N 4.068 118.413 114.554 -0.348 0.000 2.930 307 T HA 0.393 4.742 4.350 -0.001 0.000 0.306 307 T C -0.049 174.499 174.700 -0.255 0.000 1.045 307 T CA -0.006 61.928 62.100 -0.277 0.000 1.134 307 T CB 0.903 69.649 68.868 -0.203 0.000 0.961 307 T HN 0.517 nan 8.240 nan 0.000 0.545 308 V N 1.322 121.073 119.914 -0.272 0.000 2.815 308 V HA 0.647 4.767 4.120 -0.001 0.000 0.314 308 V C -0.365 175.635 176.094 -0.157 0.000 1.064 308 V CA -1.422 60.761 62.300 -0.195 0.000 0.952 308 V CB 1.250 32.886 31.823 -0.312 0.000 1.020 308 V HN 0.468 nan 8.190 nan 0.000 0.439 309 L N 2.379 123.591 121.223 -0.019 0.000 2.467 309 L HA 0.357 4.696 4.340 -0.001 0.000 0.270 309 L C 1.436 178.303 176.870 -0.004 0.000 1.205 309 L CA 0.510 55.353 54.840 0.006 0.000 0.828 309 L CB -0.220 41.894 42.059 0.092 0.000 1.101 309 L HN 0.873 nan 8.230 nan 0.000 0.479 310 H N 0.252 119.378 119.070 0.093 0.000 2.267 310 H HA -0.100 4.456 4.556 -0.001 0.000 0.302 310 H C 1.635 177.069 175.328 0.176 0.000 1.056 310 H CA 1.574 57.703 56.048 0.135 0.000 1.269 310 H CB 0.053 29.869 29.762 0.090 0.000 1.385 310 H HN 0.500 nan 8.280 nan 0.000 0.501 311 Q N 0.705 120.666 119.800 0.267 0.000 2.207 311 Q HA -0.251 4.088 4.340 -0.001 0.000 0.215 311 Q C 1.836 177.931 176.000 0.159 0.000 1.006 311 Q CA 1.724 57.636 55.803 0.181 0.000 0.903 311 Q CB -0.484 28.332 28.738 0.130 0.000 0.947 311 Q HN 0.457 nan 8.270 nan 0.000 0.414 312 N N -0.293 118.515 118.700 0.181 0.000 2.006 312 N HA -0.170 4.570 4.740 -0.001 0.000 0.196 312 N C 1.114 176.748 175.510 0.206 0.000 1.070 312 N CA 1.167 54.332 53.050 0.191 0.000 0.859 312 N CB -1.026 37.620 38.487 0.264 0.000 1.060 312 N HN 0.466 nan 8.380 nan 0.000 0.424 313 W N 1.704 123.107 121.300 0.171 0.000 2.431 313 W HA -0.161 4.499 4.660 0.000 0.000 0.266 313 W C 0.715 177.303 176.519 0.116 0.000 1.196 313 W CA 0.768 58.206 57.345 0.155 0.000 1.152 313 W CB -0.106 29.368 29.460 0.024 0.000 1.138 313 W HN 0.127 nan 8.180 nan 0.000 0.588 314 L N -0.618 120.618 121.223 0.022 0.000 2.269 314 L HA -0.014 4.325 4.340 -0.001 0.000 0.200 314 L C 1.959 178.788 176.870 -0.068 0.000 1.069 314 L CA 0.626 55.460 54.840 -0.010 0.000 0.804 314 L CB -1.005 41.131 42.059 0.128 0.000 0.987 314 L HN -0.379 nan 8.230 nan 0.000 0.468 315 D N 0.842 121.230 120.400 -0.021 0.000 2.392 315 D HA -0.013 4.626 4.640 -0.001 0.000 0.228 315 D C 1.362 177.614 176.300 -0.080 0.000 1.003 315 D CA 1.172 55.155 54.000 -0.029 0.000 0.917 315 D CB 0.111 40.914 40.800 0.004 0.000 0.890 315 D HN 0.434 nan 8.370 nan 0.000 0.532 316 G N 1.458 110.159 108.800 -0.165 0.000 2.182 316 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.248 316 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.248 316 G C 0.315 175.125 174.900 -0.150 0.000 1.042 316 G CA -0.101 44.861 45.100 -0.231 0.000 0.775 316 G HN 0.266 nan 8.290 nan 0.000 0.501 317 K N -0.158 120.192 120.400 -0.083 0.000 2.344 317 K HA 0.258 4.577 4.320 -0.001 0.000 0.260 317 K C 0.576 177.088 176.600 -0.147 0.000 0.988 317 K CA 0.387 56.614 56.287 -0.099 0.000 0.909 317 K CB 0.472 32.921 32.500 -0.084 0.000 0.968 317 K HN 0.482 nan 8.250 nan 0.000 0.505 318 E N 0.689 120.765 120.200 -0.206 0.000 2.191 318 E HA 0.200 4.550 4.350 -0.001 0.000 0.274 318 E C -1.363 175.054 176.600 -0.305 0.000 0.948 318 E CA -0.554 55.772 56.400 -0.123 0.000 0.802 318 E CB 1.002 30.674 29.700 -0.047 0.000 1.137 318 E HN 0.287 nan 8.360 nan 0.000 0.397 319 Y N 1.718 122.166 120.300 0.246 0.000 2.331 319 Y HA 0.298 4.848 4.550 -0.000 0.000 0.338 319 Y C 0.150 176.224 175.900 0.290 0.000 0.976 319 Y CA -0.517 57.782 58.100 0.331 0.000 1.137 319 Y CB 1.365 40.086 38.460 0.434 0.000 1.172 319 Y HN 0.224 nan 8.280 nan 0.000 0.478 320 K N 2.930 123.544 120.400 0.355 0.000 2.270 320 K HA 0.669 4.989 4.320 -0.001 0.000 0.255 320 K C -1.599 175.087 176.600 0.144 0.000 0.936 320 K CA -0.641 55.766 56.287 0.200 0.000 0.809 320 K CB 1.357 33.901 32.500 0.074 0.000 1.131 320 K HN 0.780 nan 8.250 nan 0.000 0.427 321 c N 5.222 123.749 118.600 -0.121 0.000 2.344 321 c HA 0.444 5.014 4.570 -0.001 0.000 0.326 321 c C -0.857 173.065 174.090 -0.280 0.000 1.201 321 c CA -0.761 55.280 56.329 -0.481 0.000 1.410 321 c CB -0.039 42.017 42.510 -0.757 0.000 2.070 321 c HN 0.955 nan 8.230 nan 0.000 0.445 322 K N 5.602 125.875 120.400 -0.211 0.000 2.253 322 K HA 0.646 4.966 4.320 -0.001 0.000 0.277 322 K C -0.896 175.582 176.600 -0.203 0.000 1.053 322 K CA -0.339 55.848 56.287 -0.166 0.000 0.892 322 K CB 0.918 33.368 32.500 -0.085 0.000 1.102 322 K HN 0.646 nan 8.250 nan 0.000 0.469 323 V N 2.965 122.731 119.914 -0.246 0.000 2.532 323 V HA 0.419 4.538 4.120 -0.001 0.000 0.295 323 V C -0.537 175.421 176.094 -0.227 0.000 1.041 323 V CA -0.634 61.460 62.300 -0.343 0.000 0.926 323 V CB 1.763 33.368 31.823 -0.363 0.000 0.992 323 V HN 0.850 nan 8.190 nan 0.000 0.457 324 S N 4.254 119.827 115.700 -0.212 0.000 2.575 324 S HA 0.570 5.040 4.470 -0.001 0.000 0.278 324 S C -0.775 173.770 174.600 -0.092 0.000 1.139 324 S CA -0.825 57.308 58.200 -0.113 0.000 0.954 324 S CB 1.530 64.695 63.200 -0.058 0.000 1.054 324 S HN 0.880 nan 8.310 nan 0.000 0.483 325 N N 0.878 119.541 118.700 -0.061 0.000 2.484 325 N HA 0.262 5.002 4.740 -0.001 0.000 0.269 325 N C 0.376 175.878 175.510 -0.014 0.000 1.237 325 N CA -0.549 52.480 53.050 -0.033 0.000 0.838 325 N CB 1.406 39.867 38.487 -0.043 0.000 1.593 325 N HN 0.333 nan 8.380 nan 0.000 0.485 326 K N 1.721 122.123 120.400 0.004 0.000 2.000 326 K HA -0.107 4.213 4.320 -0.001 0.000 0.218 326 K C 1.765 178.365 176.600 -0.000 0.000 1.053 326 K CA 2.450 58.742 56.287 0.008 0.000 0.946 326 K CB -0.574 31.938 32.500 0.019 0.000 0.723 326 K HN 0.622 nan 8.250 nan 0.000 0.446 327 A N -0.311 122.509 122.820 -0.001 0.000 2.245 327 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 327 A C 0.086 177.660 177.584 -0.017 0.000 1.171 327 A CA 0.817 52.850 52.037 -0.007 0.000 0.688 327 A CB -0.354 18.642 19.000 -0.007 0.000 0.781 327 A HN 0.160 nan 8.150 nan 0.000 0.479 328 L N -0.440 120.769 121.223 -0.023 0.000 2.265 328 L HA 0.376 4.715 4.340 -0.001 0.000 0.289 328 L C -1.356 175.497 176.870 -0.029 0.000 1.033 328 L CA -1.878 52.943 54.840 -0.032 0.000 0.814 328 L CB 1.191 43.221 42.059 -0.048 0.000 1.203 328 L HN -0.041 nan 8.230 nan 0.000 0.423 329 P HA -0.191 nan 4.420 nan 0.000 0.219 329 P C -0.263 177.021 177.300 -0.026 0.000 1.158 329 P CA 1.748 64.833 63.100 -0.024 0.000 0.895 329 P CB 0.332 32.016 31.700 -0.027 0.000 0.792 330 A N -3.530 119.269 122.820 -0.035 0.000 2.588 330 A HA 0.652 4.971 4.320 -0.001 0.000 0.290 330 A C -2.965 174.586 177.584 -0.054 0.000 1.136 330 A CA -1.380 50.633 52.037 -0.040 0.000 0.681 330 A CB 0.442 19.417 19.000 -0.041 0.000 1.282 330 A HN -0.219 nan 8.150 nan 0.000 0.421 331 P HA 0.616 nan 4.420 nan 0.000 0.279 331 P C -0.970 176.270 177.300 -0.100 0.000 1.252 331 P CA -0.274 62.776 63.100 -0.084 0.000 0.811 331 P CB 0.576 32.227 31.700 -0.082 0.000 1.035 332 I N 0.793 121.290 120.570 -0.123 0.000 2.412 332 I HA 0.356 4.526 4.170 -0.001 0.000 0.296 332 I C 0.503 176.530 176.117 -0.149 0.000 0.987 332 I CA -0.513 60.708 61.300 -0.131 0.000 1.180 332 I CB 1.341 39.259 38.000 -0.136 0.000 1.340 332 I HN 0.211 nan 8.210 nan 0.000 0.455 333 E N 5.355 125.471 120.200 -0.141 0.000 2.256 333 E HA 0.549 4.899 4.350 -0.001 0.000 0.267 333 E C -1.144 175.382 176.600 -0.122 0.000 0.892 333 E CA -1.101 55.210 56.400 -0.149 0.000 0.775 333 E CB 2.405 32.009 29.700 -0.161 0.000 1.207 333 E HN 0.259 nan 8.360 nan 0.000 0.420 334 K N 1.568 121.906 120.400 -0.104 0.000 2.553 334 K HA 0.379 4.699 4.320 -0.001 0.000 0.250 334 K C -1.260 175.335 176.600 -0.008 0.000 0.953 334 K CA -0.571 55.678 56.287 -0.064 0.000 0.800 334 K CB 2.256 34.718 32.500 -0.063 0.000 1.243 334 K HN 0.405 nan 8.250 nan 0.000 0.435 335 T N 2.827 117.394 114.554 0.021 0.000 2.792 335 T HA 0.535 4.885 4.350 -0.001 0.000 0.280 335 T C -0.696 174.084 174.700 0.134 0.000 0.990 335 T CA -0.545 61.606 62.100 0.085 0.000 0.960 335 T CB 0.765 69.658 68.868 0.043 0.000 0.939 335 T HN 0.438 nan 8.240 nan 0.000 0.439 336 I N 3.042 123.761 120.570 0.247 0.000 2.509 336 I HA 0.801 4.970 4.170 -0.001 0.000 0.293 336 I C -0.462 175.913 176.117 0.432 0.000 1.020 336 I CA -0.116 61.369 61.300 0.307 0.000 1.088 336 I CB 1.902 40.105 38.000 0.337 0.000 1.267 336 I HN 0.571 nan 8.210 nan 0.000 0.430 337 S N 5.918 121.811 115.700 0.323 0.000 2.685 337 S HA 0.578 5.047 4.470 -0.001 0.000 0.282 337 S C -1.235 173.326 174.600 -0.065 0.000 1.159 337 S CA -0.834 57.428 58.200 0.103 0.000 0.833 337 S CB 1.208 64.412 63.200 0.006 0.000 1.151 337 S HN 0.784 nan 8.310 nan 0.000 0.485 338 K N 1.264 121.308 120.400 -0.593 0.000 2.174 338 K HA 0.622 4.941 4.320 -0.001 0.000 0.275 338 K C 0.057 176.577 176.600 -0.133 0.000 1.015 338 K CA -0.159 55.856 56.287 -0.454 0.000 0.933 338 K CB 0.900 32.873 32.500 -0.877 0.000 1.025 338 K HN 0.878 nan 8.250 nan 0.000 0.463 339 A N 4.107 126.933 122.820 0.009 0.000 2.494 339 A HA -0.147 4.173 4.320 -0.001 0.000 0.291 339 A C -0.017 177.635 177.584 0.114 0.000 0.951 339 A CA 0.610 52.700 52.037 0.088 0.000 1.099 339 A CB -0.471 18.586 19.000 0.095 0.000 0.783 339 A HN 0.764 nan 8.150 nan 0.000 0.433 340 K N 1.750 122.211 120.400 0.103 0.000 2.187 340 K HA 0.515 4.835 4.320 -0.001 0.000 0.247 340 K C 0.917 177.581 176.600 0.107 0.000 1.019 340 K CA 1.305 57.632 56.287 0.067 0.000 0.893 340 K CB 0.292 32.815 32.500 0.038 0.000 1.025 340 K HN 2.118 nan 8.250 nan 0.000 0.500 341 G N 0.790 109.598 108.800 0.013 0.000 2.690 341 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.686 341 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.686 341 G C -1.223 173.604 174.900 -0.121 0.000 1.277 341 G CA -0.875 44.170 45.100 -0.091 0.000 0.799 341 G HN 0.426 nan 8.290 nan 0.000 0.613 342 Q N 1.044 120.726 119.800 -0.198 0.000 2.314 342 Q HA 0.343 4.682 4.340 -0.001 0.000 0.258 342 Q C -1.546 174.356 176.000 -0.163 0.000 0.954 342 Q CA -0.912 54.815 55.803 -0.127 0.000 0.890 342 Q CB 1.672 30.352 28.738 -0.097 0.000 1.210 342 Q HN 0.570 nan 8.270 nan 0.000 0.410 343 P HA 0.332 nan 4.420 nan 0.000 0.278 343 P C -0.969 176.475 177.300 0.241 0.000 1.266 343 P CA -0.454 62.839 63.100 0.322 0.000 0.807 343 P CB 1.291 33.154 31.700 0.271 0.000 1.094 344 R N 0.293 120.999 120.500 0.344 0.000 2.512 344 R HA 0.173 4.512 4.340 -0.001 0.000 0.291 344 R C -0.401 176.000 176.300 0.168 0.000 1.097 344 R CA -0.685 55.540 56.100 0.209 0.000 0.940 344 R CB 1.614 32.012 30.300 0.163 0.000 1.198 344 R HN 0.541 nan 8.270 nan 0.000 0.429 345 E N 5.534 125.804 120.200 0.116 0.000 2.752 345 E HA -0.039 4.311 4.350 -0.001 0.000 0.241 345 E C -1.842 174.752 176.600 -0.010 0.000 1.016 345 E CA -0.815 55.618 56.400 0.055 0.000 0.952 345 E CB 0.476 30.209 29.700 0.055 0.000 0.921 345 E HN 0.151 nan 8.360 nan 0.000 0.515 346 P HA 0.012 nan 4.420 nan 0.000 0.275 346 P C -1.111 176.094 177.300 -0.158 0.000 1.276 346 P CA -0.221 62.812 63.100 -0.112 0.000 0.782 346 P CB 0.900 32.382 31.700 -0.363 0.000 0.851 347 Q N 1.957 121.667 119.800 -0.150 0.000 2.311 347 Q HA 0.270 4.610 4.340 -0.001 0.000 0.272 347 Q C -0.107 175.555 176.000 -0.564 0.000 1.012 347 Q CA 0.258 55.861 55.803 -0.332 0.000 0.891 347 Q CB 0.533 29.081 28.738 -0.317 0.000 1.201 347 Q HN 0.275 nan 8.270 nan 0.000 0.391 348 V N 4.622 124.170 119.914 -0.609 0.000 2.444 348 V HA 0.447 4.567 4.120 -0.001 0.000 0.294 348 V C -1.234 174.586 176.094 -0.458 0.000 1.022 348 V CA -0.790 61.206 62.300 -0.507 0.000 0.850 348 V CB 0.591 32.241 31.823 -0.289 0.000 0.992 348 V HN 0.594 nan 8.190 nan 0.000 0.426 349 Y N 1.597 121.890 120.300 -0.011 0.000 2.499 349 Y HA 0.698 5.248 4.550 -0.001 0.000 0.347 349 Y C 0.667 176.607 175.900 0.066 0.000 0.987 349 Y CA -1.386 56.730 58.100 0.025 0.000 1.044 349 Y CB 1.944 40.418 38.460 0.024 0.000 1.245 349 Y HN 0.681 nan 8.280 nan 0.000 0.461 350 T N 0.547 115.266 114.554 0.275 0.000 2.928 350 T HA 0.827 5.177 4.350 -0.001 0.000 0.284 350 T C -0.761 174.074 174.700 0.224 0.000 1.008 350 T CA -0.809 61.441 62.100 0.250 0.000 1.057 350 T CB 1.206 70.225 68.868 0.253 0.000 1.018 350 T HN 0.544 nan 8.240 nan 0.000 0.493 351 L N 2.780 124.123 121.223 0.201 0.000 2.482 351 L HA 0.451 4.790 4.340 -0.001 0.000 0.269 351 L C -2.513 174.406 176.870 0.082 0.000 0.967 351 L CA -2.328 52.604 54.840 0.153 0.000 0.851 351 L CB 3.054 45.213 42.059 0.166 0.000 1.242 351 L HN 0.547 nan 8.230 nan 0.000 0.404 352 P HA 0.293 nan 4.420 nan 0.000 0.285 352 P C -2.589 174.700 177.300 -0.019 0.000 1.259 352 P CA -1.663 61.478 63.100 0.068 0.000 0.794 352 P CB 0.456 32.385 31.700 0.383 0.000 0.940 353 P HA -0.093 nan 4.420 nan 0.000 0.263 353 P C 0.387 177.675 177.300 -0.020 0.000 1.162 353 P CA 0.698 63.693 63.100 -0.175 0.000 0.758 353 P CB 0.091 31.589 31.700 -0.337 0.000 0.773 354 S N 2.664 118.351 115.700 -0.021 0.000 2.531 354 S HA 0.055 4.525 4.470 -0.001 0.000 0.279 354 S C 1.688 176.304 174.600 0.026 0.000 1.305 354 S CA -0.519 57.689 58.200 0.014 0.000 1.058 354 S CB 0.212 63.412 63.200 0.001 0.000 0.899 354 S HN 0.432 nan 8.310 nan 0.000 0.493 355 R N 4.137 124.667 120.500 0.051 0.000 2.162 355 R HA -0.202 4.137 4.340 -0.001 0.000 0.245 355 R C 1.202 177.524 176.300 0.037 0.000 1.129 355 R CA 2.061 58.196 56.100 0.058 0.000 0.940 355 R CB -0.999 29.333 30.300 0.053 0.000 0.875 355 R HN 0.629 nan 8.270 nan 0.000 0.437 356 E N 0.629 120.843 120.200 0.023 0.000 2.301 356 E HA -0.252 4.098 4.350 -0.001 0.000 0.202 356 E C 1.704 178.308 176.600 0.007 0.000 1.017 356 E CA 1.544 57.952 56.400 0.013 0.000 0.831 356 E CB -0.249 29.455 29.700 0.007 0.000 0.742 356 E HN 0.713 nan 8.360 nan 0.000 0.491 357 E N -0.246 119.955 120.200 0.001 0.000 2.276 357 E HA -0.008 4.342 4.350 -0.001 0.000 0.193 357 E C 1.779 178.378 176.600 -0.001 0.000 0.983 357 E CA -0.123 56.270 56.400 -0.012 0.000 0.861 357 E CB 0.146 29.823 29.700 -0.039 0.000 0.817 357 E HN 0.031 nan 8.360 nan 0.000 0.485 358 M N 1.131 120.745 119.600 0.024 0.000 2.324 358 M HA -0.208 4.272 4.480 -0.001 0.000 0.255 358 M C 1.899 178.226 176.300 0.047 0.000 1.088 358 M CA 1.304 56.638 55.300 0.057 0.000 1.048 358 M CB -1.357 31.303 32.600 0.099 0.000 1.383 358 M HN 0.134 nan 8.290 nan 0.000 0.418 359 T N 0.888 115.459 114.554 0.028 0.000 2.516 359 T HA -0.171 4.179 4.350 -0.001 0.000 0.261 359 T C 1.142 175.853 174.700 0.018 0.000 1.130 359 T CA 1.181 63.294 62.100 0.021 0.000 1.193 359 T CB -0.213 68.661 68.868 0.011 0.000 0.864 359 T HN 0.431 nan 8.240 nan 0.000 0.410 360 K N 1.369 121.773 120.400 0.007 0.000 2.174 360 K HA -0.028 4.292 4.320 -0.001 0.000 0.247 360 K C 1.280 177.885 176.600 0.008 0.000 1.056 360 K CA 0.184 56.472 56.287 0.002 0.000 0.799 360 K CB -0.052 32.441 32.500 -0.011 0.000 1.066 360 K HN 0.190 nan 8.250 nan 0.000 0.530 361 N N 0.388 119.090 118.700 0.003 0.000 2.457 361 N HA -0.072 4.667 4.740 -0.001 0.000 0.180 361 N C -0.326 175.189 175.510 0.007 0.000 1.050 361 N CA 0.854 53.909 53.050 0.009 0.000 0.906 361 N CB 0.197 38.687 38.487 0.005 0.000 0.968 361 N HN 0.352 nan 8.380 nan 0.000 0.445 362 Q N -0.839 118.953 119.800 -0.013 0.000 2.377 362 Q HA 0.547 4.887 4.340 -0.001 0.000 0.279 362 Q C -1.232 174.722 176.000 -0.077 0.000 1.049 362 Q CA -0.921 54.861 55.803 -0.034 0.000 0.825 362 Q CB 2.946 31.657 28.738 -0.046 0.000 1.401 362 Q HN -0.016 nan 8.270 nan 0.000 0.404 363 V N -1.874 117.958 119.914 -0.136 0.000 2.994 363 V HA 0.729 4.849 4.120 -0.001 0.000 0.318 363 V C -0.311 175.609 176.094 -0.290 0.000 1.085 363 V CA -0.809 61.356 62.300 -0.225 0.000 0.998 363 V CB 2.055 33.660 31.823 -0.364 0.000 1.063 363 V HN 0.735 nan 8.190 nan 0.000 0.447 364 S N 3.041 118.572 115.700 -0.282 0.000 2.835 364 S HA 0.484 4.954 4.470 -0.001 0.000 0.286 364 S C -0.168 174.222 174.600 -0.350 0.000 1.194 364 S CA -0.315 57.722 58.200 -0.272 0.000 1.031 364 S CB -0.444 62.653 63.200 -0.172 0.000 1.216 364 S HN 0.596 nan 8.310 nan 0.000 0.502 365 L N 3.715 124.649 121.223 -0.482 0.000 2.485 365 L HA 0.157 4.497 4.340 -0.001 0.000 0.279 365 L C 0.523 177.167 176.870 -0.377 0.000 1.124 365 L CA 0.125 54.646 54.840 -0.532 0.000 0.888 365 L CB 0.094 41.719 42.059 -0.724 0.000 1.217 365 L HN 0.427 nan 8.230 nan 0.000 0.464 366 T N 2.053 116.521 114.554 -0.144 0.000 2.902 366 T HA 0.369 4.718 4.350 -0.001 0.000 0.283 366 T C -0.578 174.274 174.700 0.252 0.000 1.009 366 T CA -0.469 61.675 62.100 0.074 0.000 1.051 366 T CB 1.617 70.564 68.868 0.131 0.000 0.999 366 T HN 0.658 nan 8.240 nan 0.000 0.474 367 c N 5.504 124.349 118.600 0.408 0.000 2.516 367 c HA 0.775 5.345 4.570 -0.001 0.000 0.338 367 c C -0.780 173.431 174.090 0.203 0.000 1.132 367 c CA -0.973 55.578 56.329 0.370 0.000 1.310 367 c CB -0.946 41.867 42.510 0.504 0.000 1.898 367 c HN 1.030 nan 8.230 nan 0.000 0.452 368 L N 6.230 127.483 121.223 0.050 0.000 2.334 368 L HA 0.979 5.319 4.340 -0.001 0.000 0.276 368 L C -1.280 175.486 176.870 -0.173 0.000 1.014 368 L CA -0.404 54.324 54.840 -0.187 0.000 0.815 368 L CB 2.014 43.751 42.059 -0.538 0.000 1.268 368 L HN 0.478 nan 8.230 nan 0.000 0.428 369 V N 4.203 124.043 119.914 -0.122 0.000 2.357 369 V HA 0.460 4.580 4.120 -0.001 0.000 0.284 369 V C -0.073 176.147 176.094 0.209 0.000 1.018 369 V CA -0.500 61.745 62.300 -0.091 0.000 0.841 369 V CB 1.128 32.798 31.823 -0.255 0.000 0.991 369 V HN 0.947 nan 8.190 nan 0.000 0.437 370 K N 2.790 123.258 120.400 0.112 0.000 2.306 370 K HA 0.801 5.121 4.320 -0.001 0.000 0.236 370 K C 0.628 177.359 176.600 0.218 0.000 1.013 370 K CA -0.139 56.264 56.287 0.193 0.000 0.857 370 K CB 1.852 34.351 32.500 -0.002 0.000 1.214 370 K HN 0.954 nan 8.250 nan 0.000 0.449 371 G N 1.573 110.429 108.800 0.093 0.000 2.412 371 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.297 371 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.297 371 G C -0.511 174.451 174.900 0.103 0.000 0.965 371 G CA 0.974 46.098 45.100 0.039 0.000 1.134 371 G HN 0.589 nan 8.290 nan 0.000 0.511 372 F N -2.018 117.965 119.950 0.055 0.000 2.598 372 F HA 0.892 5.418 4.527 -0.001 0.000 0.327 372 F C -0.462 175.474 175.800 0.226 0.000 1.057 372 F CA -3.019 54.970 58.000 -0.018 0.000 0.957 372 F CB 1.485 40.294 39.000 -0.318 0.000 1.278 372 F HN 0.119 nan 8.300 nan 0.000 0.484 373 Y N 2.203 122.736 120.300 0.389 0.000 2.390 373 Y HA 0.525 5.075 4.550 0.000 0.000 0.324 373 Y C -3.074 173.117 175.900 0.485 0.000 1.151 373 Y CA -1.978 56.371 58.100 0.416 0.000 1.053 373 Y CB 2.504 41.108 38.460 0.241 0.000 1.277 373 Y HN 0.521 nan 8.280 nan 0.000 0.432 374 P HA 0.282 nan 4.420 nan 0.000 0.314 374 P C 0.164 177.322 177.300 -0.236 0.000 1.306 374 P CA -0.163 62.536 63.100 -0.668 0.000 0.782 374 P CB 1.583 32.837 31.700 -0.743 0.000 1.337 375 S N -1.167 114.136 115.700 -0.662 0.000 2.389 375 S HA -0.182 4.287 4.470 -0.001 0.000 0.231 375 S C 0.557 175.055 174.600 -0.171 0.000 1.052 375 S CA 1.351 59.158 58.200 -0.655 0.000 1.053 375 S CB -1.530 61.218 63.200 -0.753 0.000 0.886 375 S HN 0.522 nan 8.310 nan 0.000 0.456 376 D N 1.658 121.988 120.400 -0.116 0.000 2.506 376 D HA 0.434 5.074 4.640 -0.001 0.000 0.234 376 D C 0.077 176.376 176.300 -0.001 0.000 1.143 376 D CA 0.706 54.680 54.000 -0.044 0.000 0.871 376 D CB 0.442 41.228 40.800 -0.023 0.000 1.190 376 D HN 0.359 nan 8.370 nan 0.000 0.459 377 I N -0.686 119.867 120.570 -0.028 0.000 2.109 377 I HA 0.354 4.524 4.170 -0.001 0.000 0.318 377 I C -1.963 174.110 176.117 -0.072 0.000 2.572 377 I CA -0.389 60.876 61.300 -0.058 0.000 0.937 377 I CB 0.942 38.831 38.000 -0.184 0.000 1.930 377 I HN 0.531 nan 8.210 nan 0.000 0.674 378 A N 4.725 127.494 122.820 -0.085 0.000 2.515 378 A HA 0.928 5.248 4.320 -0.001 0.000 0.298 378 A C -1.909 175.607 177.584 -0.114 0.000 1.059 378 A CA -0.484 51.516 52.037 -0.062 0.000 0.698 378 A CB 2.148 21.135 19.000 -0.021 0.000 1.289 378 A HN 0.457 nan 8.150 nan 0.000 0.404 379 V N 1.252 121.107 119.914 -0.098 0.000 2.888 379 V HA 0.606 4.726 4.120 -0.001 0.000 0.309 379 V C -0.431 175.540 176.094 -0.205 0.000 1.114 379 V CA -0.512 61.662 62.300 -0.210 0.000 0.940 379 V CB 2.007 33.682 31.823 -0.247 0.000 1.021 379 V HN 1.091 nan 8.190 nan 0.000 0.426 380 E N 1.702 121.636 120.200 -0.443 0.000 2.433 380 E HA 0.624 4.973 4.350 -0.001 0.000 0.264 380 E C -1.948 174.090 176.600 -0.937 0.000 0.960 380 E CA -0.818 55.288 56.400 -0.490 0.000 0.866 380 E CB 2.570 32.181 29.700 -0.148 0.000 1.615 380 E HN 0.555 nan 8.360 nan 0.000 0.442 381 W N 1.174 122.254 121.300 -0.368 0.000 3.211 381 W HA 0.276 4.936 4.660 -0.000 0.000 0.335 381 W C -0.966 175.483 176.519 -0.116 0.000 1.113 381 W CA -0.500 56.673 57.345 -0.287 0.000 1.235 381 W CB 1.590 30.749 29.460 -0.503 0.000 1.365 381 W HN 0.351 nan 8.180 nan 0.000 0.476 382 E N 0.546 120.908 120.200 0.270 0.000 2.266 382 E HA 0.490 4.839 4.350 -0.001 0.000 0.268 382 E C 0.160 176.970 176.600 0.351 0.000 0.879 382 E CA -0.756 55.785 56.400 0.236 0.000 0.762 382 E CB 2.350 32.143 29.700 0.156 0.000 1.199 382 E HN 0.200 nan 8.360 nan 0.000 0.422 383 S N 2.186 118.083 115.700 0.328 0.000 2.377 383 S HA -0.101 4.369 4.470 -0.001 0.000 0.223 383 S C 0.943 175.623 174.600 0.133 0.000 1.030 383 S CA 1.864 60.276 58.200 0.352 0.000 0.970 383 S CB -0.216 63.160 63.200 0.293 0.000 0.830 383 S HN 0.754 nan 8.310 nan 0.000 0.473 384 N N -1.714 117.051 118.700 0.108 0.000 2.500 384 N HA 0.171 4.911 4.740 -0.001 0.000 0.292 384 N C 1.490 177.037 175.510 0.062 0.000 0.775 384 N CA 0.794 53.878 53.050 0.058 0.000 1.052 384 N CB -0.370 38.131 38.487 0.024 0.000 1.737 384 N HN 0.372 nan 8.380 nan 0.000 1.182 385 G N -0.148 108.688 108.800 0.061 0.000 2.659 385 G HA2 0.135 4.095 3.960 -0.001 0.000 0.197 385 G HA3 0.135 4.095 3.960 -0.001 0.000 0.197 385 G C 0.153 175.089 174.900 0.060 0.000 1.099 385 G CA 0.075 45.205 45.100 0.050 0.000 0.759 385 G HN 0.240 nan 8.290 nan 0.000 0.715 386 Q N 0.910 120.753 119.800 0.072 0.000 2.230 386 Q HA 0.454 4.793 4.340 -0.001 0.000 0.253 386 Q C -2.623 173.441 176.000 0.106 0.000 0.919 386 Q CA -1.915 53.935 55.803 0.077 0.000 0.908 386 Q CB 2.456 31.236 28.738 0.070 0.000 1.245 386 Q HN 0.070 nan 8.270 nan 0.000 0.437 387 P HA 0.170 nan 4.420 nan 0.000 0.278 387 P C -1.045 176.331 177.300 0.127 0.000 1.258 387 P CA -0.416 62.755 63.100 0.119 0.000 0.811 387 P CB 0.837 32.598 31.700 0.103 0.000 1.063 388 E N 0.785 121.064 120.200 0.132 0.000 2.227 388 E HA 0.232 4.582 4.350 -0.001 0.000 0.268 388 E C 0.631 177.358 176.600 0.211 0.000 0.990 388 E CA -0.524 55.953 56.400 0.128 0.000 0.856 388 E CB 0.939 30.669 29.700 0.050 0.000 1.159 388 E HN 0.273 nan 8.360 nan 0.000 0.401 389 N N 0.963 119.767 118.700 0.175 0.000 2.187 389 N HA -0.047 4.693 4.740 -0.001 0.000 0.190 389 N C -0.085 175.561 175.510 0.227 0.000 1.052 389 N CA 0.532 53.687 53.050 0.175 0.000 0.863 389 N CB -0.280 38.261 38.487 0.090 0.000 1.041 389 N HN 0.383 nan 8.380 nan 0.000 0.447 390 N N 0.187 118.968 118.700 0.135 0.000 2.353 390 N HA 0.075 4.814 4.740 -0.001 0.000 0.248 390 N C -0.974 174.686 175.510 0.249 0.000 1.240 390 N CA 0.880 53.983 53.050 0.088 0.000 0.862 390 N CB 0.047 38.541 38.487 0.012 0.000 1.086 390 N HN 0.336 nan 8.380 nan 0.000 0.453 391 Y N -1.652 118.602 120.300 -0.076 0.000 2.953 391 Y HA 0.040 4.590 4.550 -0.001 0.000 0.407 391 Y C -1.870 174.038 175.900 0.013 0.000 0.970 391 Y CA -1.237 56.813 58.100 -0.084 0.000 1.701 391 Y CB -0.231 38.146 38.460 -0.138 0.000 1.813 391 Y HN 0.497 nan 8.280 nan 0.000 0.611 392 K N 0.755 121.112 120.400 -0.072 0.000 2.367 392 K HA 0.879 5.199 4.320 -0.001 0.000 0.272 392 K C -1.561 175.129 176.600 0.151 0.000 1.046 392 K CA -0.901 55.278 56.287 -0.179 0.000 0.895 392 K CB 2.512 34.941 32.500 -0.118 0.000 1.512 392 K HN 0.775 nan 8.250 nan 0.000 0.433 393 T N 0.956 115.569 114.554 0.097 0.000 2.923 393 T HA 0.278 4.628 4.350 -0.001 0.000 0.311 393 T C -0.713 174.054 174.700 0.111 0.000 1.183 393 T CA -0.819 61.385 62.100 0.173 0.000 1.020 393 T CB 1.758 70.743 68.868 0.196 0.000 1.165 393 T HN 0.751 nan 8.240 nan 0.000 0.482 394 T N 0.710 115.349 114.554 0.142 0.000 2.849 394 T HA 0.610 4.960 4.350 -0.001 0.000 0.284 394 T C -2.698 172.038 174.700 0.060 0.000 1.004 394 T CA -1.637 60.523 62.100 0.099 0.000 1.021 394 T CB 0.190 69.143 68.868 0.141 0.000 1.013 394 T HN 0.196 nan 8.240 nan 0.000 0.527 395 P HA 0.410 nan 4.420 nan 0.000 0.282 395 P C -2.525 174.758 177.300 -0.029 0.000 1.249 395 P CA -1.549 61.546 63.100 -0.008 0.000 0.806 395 P CB -0.309 31.381 31.700 -0.017 0.000 0.984 396 P HA 0.024 nan 4.420 nan 0.000 0.266 396 P C -0.763 176.510 177.300 -0.044 0.000 1.193 396 P CA 0.440 63.525 63.100 -0.025 0.000 0.770 396 P CB 0.363 31.916 31.700 -0.246 0.000 0.836 397 V N 3.851 123.664 119.914 -0.169 0.000 2.555 397 V HA 0.196 4.316 4.120 -0.001 0.000 0.302 397 V C -0.035 176.011 176.094 -0.079 0.000 1.038 397 V CA -0.855 61.281 62.300 -0.274 0.000 0.887 397 V CB 1.806 33.055 31.823 -0.956 0.000 0.991 397 V HN 0.352 nan 8.190 nan 0.000 0.434 398 L N 4.789 125.971 121.223 -0.069 0.000 2.515 398 L HA 0.328 4.667 4.340 -0.001 0.000 0.281 398 L C 0.143 176.919 176.870 -0.157 0.000 1.131 398 L CA 0.557 55.188 54.840 -0.348 0.000 0.905 398 L CB -0.258 41.670 42.059 -0.218 0.000 1.246 398 L HN 0.609 nan 8.230 nan 0.000 0.463 399 D N 1.639 121.957 120.400 -0.137 0.000 2.339 399 D HA 0.075 4.714 4.640 -0.001 0.000 0.245 399 D C 1.200 177.465 176.300 -0.058 0.000 1.115 399 D CA 0.589 54.615 54.000 0.044 0.000 0.917 399 D CB 1.773 42.637 40.800 0.107 0.000 1.192 399 D HN 0.699 nan 8.370 nan 0.000 0.428 400 S N 1.691 117.380 115.700 -0.017 0.000 2.382 400 S HA -0.208 4.262 4.470 -0.001 0.000 0.228 400 S C 0.784 175.355 174.600 -0.050 0.000 1.027 400 S CA 0.741 58.921 58.200 -0.034 0.000 0.991 400 S CB -0.138 63.053 63.200 -0.015 0.000 0.823 400 S HN 0.457 nan 8.310 nan 0.000 0.469 401 D N 2.366 122.740 120.400 -0.044 0.000 2.621 401 D HA 0.254 4.894 4.640 -0.001 0.000 0.261 401 D C 1.577 177.840 176.300 -0.062 0.000 1.324 401 D CA 0.856 54.830 54.000 -0.044 0.000 0.965 401 D CB -1.131 39.649 40.800 -0.033 0.000 1.061 401 D HN 0.593 nan 8.370 nan 0.000 0.471 402 G N -0.008 108.742 108.800 -0.084 0.000 2.587 402 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.246 402 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.246 402 G C 0.980 175.803 174.900 -0.128 0.000 1.058 402 G CA 1.345 46.385 45.100 -0.100 0.000 0.658 402 G HN 0.611 nan 8.290 nan 0.000 0.538 403 S N -0.489 115.135 115.700 -0.126 0.000 2.448 403 S HA 0.847 5.316 4.470 -0.001 0.000 0.271 403 S C 0.138 174.446 174.600 -0.486 0.000 1.145 403 S CA -0.355 57.767 58.200 -0.131 0.000 1.022 403 S CB 1.101 64.284 63.200 -0.027 0.000 1.202 403 S HN 0.452 nan 8.310 nan 0.000 0.479 404 F N -0.065 119.593 119.950 -0.487 0.000 2.661 404 F HA 0.829 5.355 4.527 -0.001 0.000 0.347 404 F C -0.525 174.740 175.800 -0.891 0.000 1.086 404 F CA -0.946 56.584 58.000 -0.784 0.000 1.016 404 F CB 1.993 40.300 39.000 -1.155 0.000 1.368 404 F HN 0.749 nan 8.300 nan 0.000 0.505 405 F N 1.118 120.814 119.950 -0.424 0.000 2.725 405 F HA 0.709 5.235 4.527 -0.001 0.000 0.309 405 F C -2.353 173.611 175.800 0.272 0.000 1.132 405 F CA -1.481 56.550 58.000 0.051 0.000 0.957 405 F CB 0.782 39.777 39.000 -0.008 0.000 1.286 405 F HN 0.480 nan 8.300 nan 0.000 0.440 406 L N 0.686 122.222 121.223 0.522 0.000 2.502 406 L HA 0.852 5.191 4.340 -0.001 0.000 0.253 406 L C -2.125 174.866 176.870 0.201 0.000 1.070 406 L CA -1.076 53.918 54.840 0.257 0.000 0.871 406 L CB 1.916 44.105 42.059 0.217 0.000 1.487 406 L HN 0.793 nan 8.230 nan 0.000 0.408 407 Y N -0.957 119.490 120.300 0.246 0.000 2.633 407 Y HA 0.807 5.356 4.550 -0.000 0.000 0.339 407 Y C -0.181 175.841 175.900 0.204 0.000 1.045 407 Y CA -0.588 57.652 58.100 0.234 0.000 1.098 407 Y CB 2.549 41.145 38.460 0.225 0.000 1.296 407 Y HN 0.730 nan 8.280 nan 0.000 0.494 408 S N 1.497 117.459 115.700 0.438 0.000 2.706 408 S HA 0.260 4.730 4.470 -0.001 0.000 0.270 408 S C -1.587 173.273 174.600 0.433 0.000 1.163 408 S CA -0.861 57.613 58.200 0.456 0.000 1.042 408 S CB 0.359 63.854 63.200 0.493 0.000 1.079 408 S HN 0.544 nan 8.310 nan 0.000 0.474 409 K N 5.049 125.616 120.400 0.277 0.000 2.299 409 K HA 0.418 4.738 4.320 -0.001 0.000 0.268 409 K C -0.690 175.875 176.600 -0.058 0.000 1.075 409 K CA -0.697 55.630 56.287 0.067 0.000 0.936 409 K CB 0.468 32.983 32.500 0.026 0.000 1.228 409 K HN 0.503 nan 8.250 nan 0.000 0.454 410 L N 3.940 124.906 121.223 -0.428 0.000 2.331 410 L HA 0.315 4.654 4.340 -0.001 0.000 0.278 410 L C -0.947 175.628 176.870 -0.492 0.000 1.106 410 L CA 0.669 55.086 54.840 -0.705 0.000 0.824 410 L CB 1.400 42.436 42.059 -1.705 0.000 1.142 410 L HN 0.556 nan 8.230 nan 0.000 0.443 411 T N 5.645 120.012 114.554 -0.311 0.000 2.779 411 T HA 0.648 4.997 4.350 -0.001 0.000 0.280 411 T C -0.551 174.015 174.700 -0.225 0.000 0.987 411 T CA -0.399 61.555 62.100 -0.244 0.000 0.966 411 T CB 1.221 70.007 68.868 -0.137 0.000 0.933 411 T HN 0.640 nan 8.240 nan 0.000 0.442 412 V N -0.217 119.564 119.914 -0.222 0.000 2.876 412 V HA 0.629 4.748 4.120 -0.001 0.000 0.312 412 V C -0.777 175.293 176.094 -0.039 0.000 1.085 412 V CA -1.287 60.942 62.300 -0.118 0.000 0.945 412 V CB 1.983 33.743 31.823 -0.106 0.000 1.017 412 V HN 0.647 nan 8.190 nan 0.000 0.428 413 D N 2.827 123.237 120.400 0.017 0.000 2.458 413 D HA 0.071 4.711 4.640 -0.001 0.000 0.243 413 D C 1.033 177.377 176.300 0.074 0.000 1.146 413 D CA 0.402 54.422 54.000 0.034 0.000 0.877 413 D CB 1.518 42.345 40.800 0.044 0.000 1.176 413 D HN 0.865 nan 8.370 nan 0.000 0.461 414 K N 2.061 122.499 120.400 0.064 0.000 2.037 414 K HA -0.358 3.962 4.320 -0.001 0.000 0.229 414 K C 1.451 178.161 176.600 0.183 0.000 1.040 414 K CA 2.476 58.831 56.287 0.114 0.000 0.981 414 K CB -0.210 32.343 32.500 0.087 0.000 0.749 414 K HN 0.440 nan 8.250 nan 0.000 0.451 415 S N 0.588 116.366 115.700 0.129 0.000 2.433 415 S HA -0.314 4.156 4.470 -0.001 0.000 0.283 415 S C 1.699 176.398 174.600 0.164 0.000 1.059 415 S CA 2.162 60.433 58.200 0.119 0.000 1.483 415 S CB -0.967 62.284 63.200 0.085 0.000 1.307 415 S HN 0.435 nan 8.310 nan 0.000 0.447 416 R N 0.074 120.677 120.500 0.172 0.000 2.234 416 R HA -0.260 4.080 4.340 -0.001 0.000 0.262 416 R C 2.093 178.570 176.300 0.294 0.000 1.150 416 R CA 2.211 58.437 56.100 0.210 0.000 0.981 416 R CB -0.691 29.785 30.300 0.293 0.000 0.899 416 R HN 0.713 nan 8.270 nan 0.000 0.458 417 W N 1.584 122.964 121.300 0.134 0.000 2.289 417 W HA -0.328 4.331 4.660 -0.001 0.000 0.328 417 W C 2.109 178.662 176.519 0.056 0.000 1.241 417 W CA 1.565 58.990 57.345 0.134 0.000 1.221 417 W CB -0.296 29.223 29.460 0.099 0.000 1.175 417 W HN 0.222 nan 8.180 nan 0.000 0.457 418 Q N 0.174 120.008 119.800 0.057 0.000 2.029 418 Q HA -0.345 3.994 4.340 -0.001 0.000 0.209 418 Q C 2.246 178.172 176.000 -0.124 0.000 0.999 418 Q CA 2.485 58.212 55.803 -0.125 0.000 0.857 418 Q CB -0.978 27.758 28.738 -0.004 0.000 0.926 418 Q HN 0.546 nan 8.270 nan 0.000 0.415 419 Q N -0.993 118.784 119.800 -0.040 0.000 2.084 419 Q HA -0.268 4.071 4.340 -0.001 0.000 0.215 419 Q C 1.543 177.481 176.000 -0.103 0.000 1.020 419 Q CA 1.569 57.343 55.803 -0.049 0.000 0.887 419 Q CB -0.251 28.477 28.738 -0.017 0.000 0.975 419 Q HN 0.693 nan 8.270 nan 0.000 0.413 420 G N -0.926 107.790 108.800 -0.140 0.000 2.813 420 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.194 420 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.194 420 G C -0.290 174.481 174.900 -0.215 0.000 1.010 420 G CA -0.270 44.712 45.100 -0.196 0.000 0.771 420 G HN 0.174 nan 8.290 nan 0.000 0.485 421 N N 1.069 119.644 118.700 -0.208 0.000 1.935 421 N HA 0.045 4.784 4.740 -0.001 0.000 0.304 421 N C 0.509 175.703 175.510 -0.525 0.000 1.286 421 N CA 0.743 53.597 53.050 -0.326 0.000 0.798 421 N CB 1.161 39.431 38.487 -0.360 0.000 1.028 421 N HN 0.282 nan 8.380 nan 0.000 0.494 422 V N 2.842 122.517 119.914 -0.400 0.000 3.083 422 V HA 0.388 4.508 4.120 -0.001 0.000 0.306 422 V C -0.210 175.606 176.094 -0.464 0.000 1.077 422 V CA -0.038 62.081 62.300 -0.302 0.000 1.073 422 V CB 0.502 32.269 31.823 -0.093 0.000 1.081 422 V HN 0.417 nan 8.190 nan 0.000 0.474 423 F N 1.306 121.363 119.950 0.179 0.000 2.578 423 F HA 0.596 5.123 4.527 -0.001 0.000 0.311 423 F C 0.124 176.074 175.800 0.249 0.000 1.094 423 F CA -0.786 57.342 58.000 0.214 0.000 0.923 423 F CB 2.228 41.358 39.000 0.216 0.000 1.230 423 F HN 0.425 nan 8.300 nan 0.000 0.450 424 S N 0.476 116.483 115.700 0.512 0.000 2.513 424 S HA 0.639 5.109 4.470 -0.001 0.000 0.299 424 S C -0.989 173.728 174.600 0.195 0.000 1.087 424 S CA -0.830 57.556 58.200 0.310 0.000 1.012 424 S CB 1.674 64.979 63.200 0.176 0.000 1.044 424 S HN 0.767 nan 8.310 nan 0.000 0.485 425 c N 3.131 121.645 118.600 -0.143 0.000 2.358 425 c HA 0.840 5.410 4.570 -0.001 0.000 0.342 425 c C 0.141 173.886 174.090 -0.575 0.000 1.234 425 c CA -0.256 55.547 56.329 -0.876 0.000 1.969 425 c CB 0.445 42.532 42.510 -0.705 0.000 2.346 425 c HN 0.996 nan 8.230 nan 0.000 0.525 426 S N 4.266 119.560 115.700 -0.677 0.000 2.519 426 S HA 0.746 5.216 4.470 -0.001 0.000 0.309 426 S C -1.062 173.238 174.600 -0.501 0.000 1.100 426 S CA -0.649 57.252 58.200 -0.499 0.000 1.059 426 S CB 1.390 64.436 63.200 -0.256 0.000 1.008 426 S HN 0.654 nan 8.310 nan 0.000 0.478 427 V N 4.578 124.156 119.914 -0.560 0.000 2.487 427 V HA 0.478 4.597 4.120 -0.001 0.000 0.298 427 V C -0.554 175.331 176.094 -0.349 0.000 1.028 427 V CA -0.575 61.471 62.300 -0.422 0.000 0.860 427 V CB 1.798 33.381 31.823 -0.400 0.000 0.991 427 V HN 0.920 nan 8.190 nan 0.000 0.427 428 M N 5.199 124.694 119.600 -0.177 0.000 2.072 428 M HA 0.523 5.003 4.480 -0.001 0.000 0.331 428 M C -0.830 175.480 176.300 0.016 0.000 1.004 428 M CA -0.165 55.123 55.300 -0.022 0.000 0.952 428 M CB 1.009 33.631 32.600 0.038 0.000 1.511 428 M HN 0.877 nan 8.290 nan 0.000 0.422 429 H N 0.703 119.720 119.070 -0.087 0.000 2.990 429 H HA 0.245 4.801 4.556 -0.001 0.000 0.343 429 H C -0.157 175.047 175.328 -0.207 0.000 1.270 429 H CA -0.455 55.515 56.048 -0.130 0.000 1.118 429 H CB 1.577 31.244 29.762 -0.158 0.000 1.861 429 H HN 0.693 nan 8.280 nan 0.000 0.544 430 E N 1.095 120.888 120.200 -0.677 0.000 2.403 430 E HA 0.265 4.615 4.350 -0.001 0.000 0.188 430 E C 0.174 176.582 176.600 -0.319 0.000 1.056 430 E CA 0.408 56.343 56.400 -0.775 0.000 0.892 430 E CB 0.491 29.835 29.700 -0.593 0.000 1.049 430 E HN 0.453 nan 8.360 nan 0.000 0.465 431 A N 0.868 123.730 122.820 0.069 0.000 2.287 431 A HA 0.267 4.586 4.320 -0.001 0.000 0.214 431 A C 0.731 178.386 177.584 0.118 0.000 1.228 431 A CA -0.417 51.715 52.037 0.158 0.000 0.939 431 A CB 0.211 19.395 19.000 0.307 0.000 0.992 431 A HN 0.196 nan 8.150 nan 0.000 0.502 432 L N -0.094 121.203 121.223 0.124 0.000 2.395 432 L HA 0.221 4.560 4.340 -0.001 0.000 0.269 432 L C 1.852 178.855 176.870 0.222 0.000 1.133 432 L CA -0.743 54.180 54.840 0.139 0.000 0.812 432 L CB 0.071 42.194 42.059 0.106 0.000 1.125 432 L HN 0.434 nan 8.230 nan 0.000 0.452 433 H N 3.328 122.465 119.070 0.113 0.000 2.280 433 H HA -0.274 4.282 4.556 -0.000 0.000 0.284 433 H C 0.700 176.123 175.328 0.157 0.000 1.108 433 H CA 2.820 58.937 56.048 0.116 0.000 1.163 433 H CB 0.196 30.011 29.762 0.087 0.000 1.358 433 H HN 0.671 nan 8.280 nan 0.000 0.505 434 N N -0.061 118.917 118.700 0.463 0.000 2.546 434 N HA 0.076 4.815 4.740 -0.001 0.000 0.286 434 N C -0.673 175.035 175.510 0.330 0.000 1.259 434 N CA 0.082 53.322 53.050 0.318 0.000 0.939 434 N CB -0.028 38.590 38.487 0.218 0.000 1.243 434 N HN 0.369 nan 8.380 nan 0.000 0.511 435 H N -2.265 116.895 119.070 0.151 0.000 3.329 435 H HA -0.277 4.278 4.556 -0.001 0.000 0.245 435 H C -0.922 174.509 175.328 0.171 0.000 1.099 435 H CA 1.161 57.284 56.048 0.125 0.000 1.186 435 H CB -2.011 27.803 29.762 0.087 0.000 1.243 435 H HN 0.493 nan 8.280 nan 0.000 0.319 436 Y N -0.895 119.495 120.300 0.150 0.000 2.524 436 Y HA 0.578 5.128 4.550 -0.001 0.000 0.347 436 Y C -0.191 175.730 175.900 0.036 0.000 1.005 436 Y CA -0.212 57.924 58.100 0.061 0.000 1.025 436 Y CB 2.167 40.645 38.460 0.030 0.000 1.275 436 Y HN 0.112 nan 8.280 nan 0.000 0.460 437 T N 4.279 118.552 114.554 -0.468 0.000 2.821 437 T HA 0.395 4.744 4.350 -0.001 0.000 0.306 437 T C -2.017 172.337 174.700 -0.576 0.000 1.313 437 T CA -0.621 61.309 62.100 -0.283 0.000 1.012 437 T CB 1.954 70.718 68.868 -0.174 0.000 1.298 437 T HN 0.724 nan 8.240 nan 0.000 0.502 438 Q N 1.225 120.886 119.800 -0.231 0.000 2.418 438 Q HA 0.614 4.954 4.340 -0.001 0.000 0.282 438 Q C -1.855 174.099 176.000 -0.077 0.000 1.044 438 Q CA -0.890 54.802 55.803 -0.185 0.000 0.813 438 Q CB 1.489 30.240 28.738 0.021 0.000 1.428 438 Q HN 0.358 nan 8.270 nan 0.000 0.402 439 K N 1.104 121.469 120.400 -0.057 0.000 2.527 439 K HA 0.580 4.900 4.320 -0.001 0.000 0.260 439 K C -1.580 175.066 176.600 0.078 0.000 0.937 439 K CA -0.689 55.608 56.287 0.016 0.000 0.826 439 K CB 2.338 34.843 32.500 0.009 0.000 1.359 439 K HN 0.659 nan 8.250 nan 0.000 0.434 440 S N 1.284 117.059 115.700 0.125 0.000 2.542 440 S HA 0.612 5.081 4.470 -0.001 0.000 0.293 440 S C -0.902 173.832 174.600 0.224 0.000 1.089 440 S CA -0.806 57.507 58.200 0.189 0.000 0.961 440 S CB 1.757 65.048 63.200 0.151 0.000 1.062 440 S HN 0.465 nan 8.310 nan 0.000 0.483 441 L N 1.870 123.284 121.223 0.319 0.000 2.385 441 L HA 0.758 5.098 4.340 -0.001 0.000 0.273 441 L C -0.281 176.847 176.870 0.430 0.000 0.990 441 L CA 0.078 55.133 54.840 0.359 0.000 0.821 441 L CB 1.902 44.199 42.059 0.396 0.000 1.279 441 L HN 0.784 nan 8.230 nan 0.000 0.412 442 S N 2.807 118.693 115.700 0.310 0.000 3.121 442 S HA 0.620 5.090 4.470 -0.001 0.000 0.324 442 S C -1.493 173.001 174.600 -0.176 0.000 1.192 442 S CA -0.657 57.598 58.200 0.092 0.000 0.937 442 S CB 1.169 64.346 63.200 -0.039 0.000 1.336 442 S HN 0.500 nan 8.310 nan 0.000 0.664 443 L N 1.326 122.288 121.223 -0.434 0.000 2.321 443 L HA 0.849 5.188 4.340 -0.001 0.000 0.272 443 L C -0.368 176.388 176.870 -0.189 0.000 1.050 443 L CA -0.302 54.282 54.840 -0.427 0.000 0.893 443 L CB 0.187 41.831 42.059 -0.690 0.000 1.272 443 L HN 0.411 nan 8.230 nan 0.000 0.435 444 S N 0.000 115.654 115.700 -0.077 0.000 2.498 444 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 444 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 444 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517