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 2vuo_1_B DATA FIRST_RESID 231 DATA SEQUENCE PPELLGGPSV FIFPPKPKDT LMISRTPEVT CVVVDVSQDD PEVQFTWYIN DATA SEQUENCE NEQVRTARPP LREQQFNSTI RVVSTLPIAH QDWLRGKEFK CKVHNKALPA DATA SEQUENCE PIEKTISKAR GQPLEPKVYT MGPPREELSS RSVSLTcMIN GFYPSDISVE DATA SEQUENCE WEKNGKAEDN YKTTPAVLDS DGSYFLYSKL SVPTSEWQRG DVFTcSVMHE DATA SEQUENCE ALHNHYTQKS ISRS 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 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P C 0.000 177.276 177.300 -0.039 0.000 1.155 231 P CA 0.000 63.076 63.100 -0.041 0.000 0.800 231 P CB 0.000 nan 31.700 nan 0.000 0.726 232 P HA 0.533 nan 4.420 nan 0.000 0.256 232 P C 0.051 177.328 177.300 -0.039 0.000 1.173 232 P CA 1.347 64.427 63.100 -0.033 0.000 0.768 232 P CB -0.034 nan 31.700 nan 0.000 0.758 233 E N 2.540 122.719 120.200 -0.034 0.000 2.145 233 E HA 0.558 4.912 4.350 0.008 0.000 0.270 233 E C -0.379 176.203 176.600 -0.029 0.000 0.906 233 E CA -0.637 55.740 56.400 -0.037 0.000 0.761 233 E CB 1.527 nan 29.700 nan 0.000 1.116 233 E HN 0.780 nan 8.360 nan 0.000 0.408 234 L N 2.294 123.498 121.223 -0.032 0.000 2.265 234 L HA 0.696 5.040 4.340 0.008 0.000 0.288 234 L C 0.213 177.072 176.870 -0.018 0.000 1.058 234 L CA -0.316 54.510 54.840 -0.024 0.000 0.809 234 L CB 0.756 42.799 42.059 -0.026 0.000 1.179 234 L HN 0.784 nan 8.230 nan 0.000 0.429 235 L N 4.432 125.648 121.223 -0.011 0.000 2.410 235 L HA 0.577 4.921 4.340 0.008 0.000 0.273 235 L C 1.483 178.353 176.870 -0.000 0.000 1.144 235 L CA 0.326 55.163 54.840 -0.004 0.000 0.863 235 L CB -0.667 nan 42.059 nan 0.000 1.140 235 L HN 1.240 nan 8.230 nan 0.000 0.463 236 G N 2.013 110.816 108.800 0.005 0.000 2.179 236 G HA2 -0.013 3.952 3.960 0.008 0.000 0.260 236 G HA3 -0.013 3.952 3.960 0.008 0.000 0.260 236 G C 0.873 175.778 174.900 0.008 0.000 0.977 236 G CA 0.531 45.638 45.100 0.011 0.000 0.641 236 G HN 2.307 nan 8.290 nan 0.000 0.533 237 G N 0.227 109.026 108.800 -0.002 0.000 2.588 237 G HA2 0.592 4.557 3.960 0.008 0.000 0.278 237 G HA3 0.592 4.557 3.960 0.008 0.000 0.278 237 G C -1.887 173.009 174.900 -0.008 0.000 1.307 237 G CA -0.496 44.598 45.100 -0.009 0.000 1.016 237 G HN 0.268 nan 8.290 nan 0.000 0.503 238 P HA 0.218 nan 4.420 nan 0.000 0.269 238 P C -0.354 176.920 177.300 -0.044 0.000 1.215 238 P CA -0.143 62.947 63.100 -0.017 0.000 0.780 238 P CB 1.114 32.791 31.700 -0.037 0.000 0.898 239 S N 0.133 115.811 115.700 -0.036 0.000 2.568 239 S HA 0.723 5.197 4.470 0.008 0.000 0.293 239 S C -0.790 173.685 174.600 -0.208 0.000 1.089 239 S CA -0.807 57.303 58.200 -0.149 0.000 0.945 239 S CB 1.181 64.296 63.200 -0.141 0.000 1.077 239 S HN 0.128 nan 8.310 nan 0.000 0.485 240 V N 1.892 121.555 119.914 -0.418 0.000 2.604 240 V HA 0.638 4.763 4.120 0.008 0.000 0.305 240 V C -1.393 174.326 176.094 -0.625 0.000 1.043 240 V CA -0.592 61.521 62.300 -0.312 0.000 0.888 240 V CB 1.080 32.790 31.823 -0.187 0.000 0.995 240 V HN 0.884 nan 8.190 nan 0.000 0.429 241 F N 3.945 123.912 119.950 0.028 0.000 2.540 241 F HA 0.671 5.203 4.527 0.008 0.000 0.317 241 F C -0.160 175.543 175.800 -0.162 0.000 1.104 241 F CA -0.554 57.379 58.000 -0.113 0.000 0.913 241 F CB 1.980 40.924 39.000 -0.093 0.000 1.170 241 F HN 0.323 nan 8.300 nan 0.000 0.450 242 I N 2.945 123.402 120.570 -0.187 0.000 2.530 242 I HA 0.597 4.772 4.170 0.008 0.000 0.297 242 I C -1.618 174.286 176.117 -0.355 0.000 1.011 242 I CA -0.578 60.675 61.300 -0.078 0.000 1.107 242 I CB 1.241 39.273 38.000 0.052 0.000 1.285 242 I HN 0.449 nan 8.210 nan 0.000 0.436 243 F N 7.136 127.174 119.950 0.148 0.000 2.551 243 F HA 0.598 5.130 4.527 0.008 0.000 0.316 243 F C -2.205 173.587 175.800 -0.013 0.000 1.089 243 F CA -1.976 56.065 58.000 0.069 0.000 0.915 243 F CB 1.614 40.633 39.000 0.032 0.000 1.186 243 F HN 0.267 nan 8.300 nan 0.000 0.456 244 P HA 0.242 nan 4.420 nan 0.000 0.276 244 P C -2.734 174.342 177.300 -0.373 0.000 1.261 244 P CA -1.583 61.380 63.100 -0.228 0.000 0.800 244 P CB 0.223 31.820 31.700 -0.172 0.000 1.066 245 P HA 0.127 nan 4.420 nan 0.000 0.274 245 P C -0.317 176.713 177.300 -0.450 0.000 1.246 245 P CA -0.090 62.659 63.100 -0.585 0.000 0.795 245 P CB 0.344 31.566 31.700 -0.797 0.000 1.006 246 K N 2.312 122.528 120.400 -0.308 0.000 2.350 246 K HA 0.135 4.460 4.320 0.008 0.000 0.279 246 K C -1.683 174.784 176.600 -0.222 0.000 1.027 246 K CA -1.831 54.328 56.287 -0.214 0.000 0.969 246 K CB -0.366 32.044 32.500 -0.150 0.000 0.954 246 K HN 0.241 nan 8.250 nan 0.000 0.474 247 P HA -0.186 nan 4.420 nan 0.000 0.216 247 P C 1.130 178.365 177.300 -0.107 0.000 1.153 247 P CA 1.433 64.448 63.100 -0.142 0.000 0.858 247 P CB 0.297 31.940 31.700 -0.096 0.000 0.789 248 K N -0.529 119.825 120.400 -0.077 0.000 2.147 248 K HA -0.161 4.163 4.320 0.008 0.000 0.205 248 K C 1.469 178.048 176.600 -0.034 0.000 1.049 248 K CA 1.515 57.778 56.287 -0.039 0.000 0.936 248 K CB -0.345 32.144 32.500 -0.019 0.000 0.722 248 K HN -0.011 nan 8.250 nan 0.000 0.446 249 D N -0.343 120.011 120.400 -0.076 0.000 2.123 249 D HA -0.125 4.519 4.640 0.008 0.000 0.200 249 D C 1.926 178.202 176.300 -0.040 0.000 0.976 249 D CA 1.838 55.793 54.000 -0.075 0.000 0.831 249 D CB -0.356 40.349 40.800 -0.158 0.000 0.974 249 D HN 0.441 nan 8.370 nan 0.000 0.469 250 T N -1.345 113.146 114.554 -0.105 0.000 2.951 250 T HA -0.017 4.338 4.350 0.008 0.000 0.268 250 T C 2.017 176.805 174.700 0.147 0.000 1.073 250 T CA 0.556 62.638 62.100 -0.031 0.000 1.134 250 T CB -0.286 68.480 68.868 -0.170 0.000 0.884 250 T HN 0.106 nan 8.240 nan 0.000 0.479 251 L N -0.498 120.740 121.223 0.025 0.000 2.585 251 L HA 0.448 4.793 4.340 0.008 0.000 0.226 251 L C 0.853 177.763 176.870 0.067 0.000 1.113 251 L CA 0.059 54.878 54.840 -0.035 0.000 0.876 251 L CB -0.064 41.938 42.059 -0.095 0.000 1.072 251 L HN 0.245 nan 8.230 nan 0.000 0.468 252 M N -0.103 119.540 119.600 0.073 0.000 2.114 252 M HA 0.153 4.638 4.480 0.008 0.000 0.332 252 M C 0.683 176.964 176.300 -0.031 0.000 1.014 252 M CA -0.392 54.926 55.300 0.030 0.000 0.956 252 M CB 2.541 35.159 32.600 0.030 0.000 1.551 252 M HN -0.094 nan 8.290 nan 0.000 0.427 253 I N 2.386 122.852 120.570 -0.173 0.000 2.530 253 I HA -0.237 3.938 4.170 0.008 0.000 0.257 253 I C 2.224 178.269 176.117 -0.120 0.000 1.179 253 I CA 1.913 63.004 61.300 -0.348 0.000 1.440 253 I CB 0.073 37.934 38.000 -0.231 0.000 1.087 253 I HN 0.794 nan 8.210 nan 0.000 0.440 254 S N -0.642 115.038 115.700 -0.033 0.000 2.527 254 S HA 0.118 4.593 4.470 0.008 0.000 0.222 254 S C 1.240 175.866 174.600 0.043 0.000 0.985 254 S CA -0.198 58.004 58.200 0.002 0.000 0.921 254 S CB -0.146 63.045 63.200 -0.015 0.000 0.772 254 S HN 0.318 nan 8.310 nan 0.000 0.529 255 R N 0.482 121.039 120.500 0.095 0.000 2.607 255 R HA 0.539 4.883 4.340 0.008 0.000 0.261 255 R C -0.829 175.526 176.300 0.090 0.000 1.051 255 R CA -0.377 55.768 56.100 0.075 0.000 1.110 255 R CB 0.871 31.198 30.300 0.045 0.000 1.158 255 R HN 0.050 nan 8.270 nan 0.000 0.543 256 T N 3.896 118.427 114.554 -0.038 0.000 2.893 256 T HA 0.265 4.620 4.350 0.008 0.000 0.324 256 T C -2.413 172.150 174.700 -0.228 0.000 1.082 256 T CA -1.460 60.557 62.100 -0.137 0.000 0.983 256 T CB 1.344 70.151 68.868 -0.102 0.000 1.005 256 T HN 0.359 nan 8.240 nan 0.000 0.475 257 P HA 0.337 nan 4.420 nan 0.000 0.271 257 P C -0.570 176.513 177.300 -0.361 0.000 1.218 257 P CA -0.326 62.548 63.100 -0.378 0.000 0.780 257 P CB 1.137 32.547 31.700 -0.483 0.000 0.901 258 E N 0.193 120.177 120.200 -0.360 0.000 2.340 258 E HA 0.457 4.812 4.350 0.008 0.000 0.273 258 E C -1.032 175.340 176.600 -0.381 0.000 0.891 258 E CA -1.124 55.066 56.400 -0.351 0.000 0.757 258 E CB 2.156 31.695 29.700 -0.268 0.000 1.231 258 E HN 0.061 nan 8.360 nan 0.000 0.439 259 V N 1.708 121.376 119.914 -0.411 0.000 2.532 259 V HA 0.442 4.567 4.120 0.008 0.000 0.295 259 V C -0.299 175.737 176.094 -0.097 0.000 1.041 259 V CA -0.357 61.778 62.300 -0.274 0.000 0.926 259 V CB 1.827 33.479 31.823 -0.285 0.000 0.992 259 V HN 0.714 nan 8.190 nan 0.000 0.457 260 T N 3.075 117.720 114.554 0.152 0.000 2.824 260 T HA 0.395 4.750 4.350 0.008 0.000 0.282 260 T C -0.724 174.262 174.700 0.477 0.000 0.993 260 T CA -0.284 61.974 62.100 0.262 0.000 0.967 260 T CB 1.165 70.126 68.868 0.155 0.000 0.960 260 T HN 0.673 nan 8.240 nan 0.000 0.441 261 C N 3.553 123.145 119.300 0.487 0.000 2.345 261 C HA 0.727 5.192 4.460 0.008 0.000 0.323 261 C C -0.006 175.200 174.990 0.360 0.000 1.276 261 C CA -0.586 58.666 59.018 0.391 0.000 1.543 261 C CB 0.285 28.163 27.740 0.230 0.000 2.211 261 C HN 0.721 nan 8.230 nan 0.000 0.493 262 V N 5.243 125.408 119.914 0.418 0.000 2.448 262 V HA 0.508 4.633 4.120 0.008 0.000 0.295 262 V C -0.273 176.041 176.094 0.368 0.000 1.025 262 V CA -0.430 62.106 62.300 0.393 0.000 0.859 262 V CB 1.695 33.781 31.823 0.439 0.000 0.988 262 V HN 0.642 nan 8.190 nan 0.000 0.431 263 V N 5.922 126.027 119.914 0.319 0.000 2.384 263 V HA 0.620 4.744 4.120 0.008 0.000 0.287 263 V C 0.023 176.234 176.094 0.194 0.000 1.020 263 V CA -0.477 61.951 62.300 0.213 0.000 0.850 263 V CB 1.652 33.562 31.823 0.144 0.000 0.987 263 V HN 0.762 nan 8.190 nan 0.000 0.436 264 V N 0.674 120.702 119.914 0.190 0.000 3.103 264 V HA 0.746 4.870 4.120 0.008 0.000 0.318 264 V C 0.060 176.222 176.094 0.113 0.000 1.114 264 V CA -0.838 61.563 62.300 0.168 0.000 1.020 264 V CB 1.728 33.685 31.823 0.223 0.000 1.085 264 V HN 0.760 nan 8.190 nan 0.000 0.446 265 D N -0.416 120.039 120.400 0.093 0.000 2.800 265 D HA -0.132 4.513 4.640 0.008 0.000 0.232 265 D C -0.088 176.237 176.300 0.042 0.000 1.137 265 D CA 0.958 54.996 54.000 0.063 0.000 0.718 265 D CB -1.267 39.570 40.800 0.063 0.000 1.084 265 D HN 0.633 nan 8.370 nan 0.000 0.432 266 V N 0.869 120.809 119.914 0.043 0.000 2.530 266 V HA 0.280 4.405 4.120 0.008 0.000 0.282 266 V C 1.167 177.274 176.094 0.022 0.000 1.048 266 V CA -0.104 62.212 62.300 0.027 0.000 0.997 266 V CB 1.652 33.495 31.823 0.034 0.000 0.987 266 V HN 0.383 nan 8.190 nan 0.000 0.477 267 S N 4.754 120.462 115.700 0.013 0.000 2.601 267 S HA 0.236 4.710 4.470 0.008 0.000 0.271 267 S C 0.738 175.344 174.600 0.009 0.000 1.305 267 S CA -0.641 57.565 58.200 0.011 0.000 1.022 267 S CB 1.392 64.596 63.200 0.007 0.000 0.940 267 S HN 0.634 nan 8.310 nan 0.000 0.525 268 Q N 1.439 121.244 119.800 0.008 0.000 2.167 268 Q HA -0.068 4.277 4.340 0.008 0.000 0.202 268 Q C 2.271 178.274 176.000 0.004 0.000 0.970 268 Q CA 2.053 57.859 55.803 0.005 0.000 0.855 268 Q CB -1.377 27.363 28.738 0.003 0.000 0.911 268 Q HN 1.025 nan 8.270 nan 0.000 0.438 269 D N 1.433 121.835 120.400 0.004 0.000 2.224 269 D HA -0.091 4.553 4.640 0.008 0.000 0.205 269 D C 0.348 176.649 176.300 0.002 0.000 0.965 269 D CA 1.034 55.035 54.000 0.002 0.000 0.852 269 D CB 0.090 40.891 40.800 0.002 0.000 0.947 269 D HN 0.107 nan 8.370 nan 0.000 0.494 270 D N -0.944 119.457 120.400 0.002 0.000 2.443 270 D HA 0.206 4.850 4.640 0.008 0.000 0.281 270 D C -2.087 174.214 176.300 0.002 0.000 1.210 270 D CA -0.919 53.081 54.000 0.000 0.000 0.875 270 D CB 1.936 42.734 40.800 -0.004 0.000 1.125 270 D HN 0.171 nan 8.370 nan 0.000 0.503 271 P HA 0.023 nan 4.420 nan 0.000 0.234 271 P C 0.263 177.574 177.300 0.019 0.000 1.175 271 P CA 0.298 63.406 63.100 0.014 0.000 0.801 271 P CB 0.794 32.503 31.700 0.015 0.000 0.891 272 E N 0.565 120.773 120.200 0.013 0.000 2.366 272 E HA 0.194 4.549 4.350 0.008 0.000 0.266 272 E C -0.262 176.340 176.600 0.002 0.000 1.015 272 E CA 0.019 56.429 56.400 0.016 0.000 0.906 272 E CB 0.715 30.421 29.700 0.011 0.000 0.979 272 E HN -0.075 nan 8.360 nan 0.000 0.443 273 V N 3.984 123.905 119.914 0.011 0.000 2.577 273 V HA 0.203 4.327 4.120 0.008 0.000 0.303 273 V C -0.479 175.586 176.094 -0.048 0.000 1.042 273 V CA -0.907 61.353 62.300 -0.067 0.000 0.872 273 V CB 1.911 33.676 31.823 -0.096 0.000 0.998 273 V HN 0.519 nan 8.190 nan 0.000 0.423 274 Q N 3.490 123.229 119.800 -0.102 0.000 2.306 274 Q HA 0.758 5.102 4.340 0.008 0.000 0.265 274 Q C -1.390 174.558 176.000 -0.086 0.000 1.022 274 Q CA -0.205 55.601 55.803 0.005 0.000 0.853 274 Q CB 2.345 31.071 28.738 -0.020 0.000 1.327 274 Q HN 0.599 nan 8.270 nan 0.000 0.449 275 F N 0.249 120.272 119.950 0.121 0.000 2.495 275 F HA 0.615 5.147 4.527 0.008 0.000 0.327 275 F C 0.028 175.861 175.800 0.055 0.000 1.103 275 F CA -0.810 57.223 58.000 0.055 0.000 0.949 275 F CB 2.116 41.116 39.000 -0.000 0.000 1.142 275 F HN 0.410 nan 8.300 nan 0.000 0.457 276 T N -1.366 113.285 114.554 0.161 0.000 2.812 276 T HA 0.537 4.891 4.350 0.008 0.000 0.282 276 T C -1.156 173.454 174.700 -0.149 0.000 0.990 276 T CA -0.718 61.410 62.100 0.047 0.000 0.960 276 T CB 0.678 69.624 68.868 0.130 0.000 0.948 276 T HN 0.474 nan 8.240 nan 0.000 0.438 277 W N 2.066 123.255 121.300 -0.186 0.000 2.570 277 W HA 0.684 5.349 4.660 0.008 0.000 0.337 277 W C -1.047 175.241 176.519 -0.385 0.000 1.067 277 W CA -0.708 56.581 57.345 -0.094 0.000 1.229 277 W CB 1.435 30.907 29.460 0.021 0.000 1.355 277 W HN 0.650 nan 8.180 nan 0.000 0.555 278 Y N 2.168 122.704 120.300 0.394 0.000 2.534 278 Y HA 0.615 5.170 4.550 0.008 0.000 0.345 278 Y C -0.321 175.694 175.900 0.192 0.000 1.031 278 Y CA -1.462 56.773 58.100 0.226 0.000 1.022 278 Y CB 1.374 39.908 38.460 0.124 0.000 1.292 278 Y HN 0.054 nan 8.280 nan 0.000 0.459 279 I N 2.480 123.180 120.570 0.216 0.000 2.418 279 I HA 0.266 4.441 4.170 0.008 0.000 0.287 279 I C -0.536 175.558 176.117 -0.038 0.000 1.008 279 I CA -0.928 60.355 61.300 -0.029 0.000 1.104 279 I CB 1.453 39.409 38.000 -0.074 0.000 1.264 279 I HN 0.689 nan 8.210 nan 0.000 0.438 280 N N 5.386 124.018 118.700 -0.114 0.000 2.708 280 N HA -0.252 4.492 4.740 0.008 0.000 0.251 280 N C 0.237 175.746 175.510 -0.001 0.000 1.017 280 N CA 0.977 53.988 53.050 -0.066 0.000 0.742 280 N CB -0.972 37.470 38.487 -0.075 0.000 0.943 280 N HN 0.792 nan 8.380 nan 0.000 0.539 281 N N -3.484 115.242 118.700 0.044 0.000 2.965 281 N HA -0.174 4.571 4.740 0.008 0.000 0.232 281 N C -1.082 174.531 175.510 0.172 0.000 0.913 281 N CA 1.376 54.453 53.050 0.046 0.000 0.981 281 N CB -1.016 37.453 38.487 -0.031 0.000 1.077 281 N HN 0.499 nan 8.380 nan 0.000 0.589 282 E N 0.877 121.188 120.200 0.185 0.000 2.200 282 E HA 0.202 4.557 4.350 0.008 0.000 0.283 282 E C 0.338 177.078 176.600 0.233 0.000 1.015 282 E CA -0.603 55.907 56.400 0.184 0.000 0.819 282 E CB 2.102 31.859 29.700 0.095 0.000 1.081 282 E HN 0.135 nan 8.360 nan 0.000 0.397 283 Q N 1.960 121.880 119.800 0.200 0.000 2.311 283 Q HA 0.214 4.559 4.340 0.008 0.000 0.272 283 Q C -0.316 175.672 176.000 -0.020 0.000 1.012 283 Q CA -0.068 55.704 55.803 -0.052 0.000 0.891 283 Q CB 0.988 29.665 28.738 -0.103 0.000 1.201 283 Q HN 0.587 nan 8.270 nan 0.000 0.391 284 V N 1.751 121.645 119.914 -0.032 0.000 3.040 284 V HA 0.703 4.827 4.120 0.008 0.000 0.312 284 V C -0.709 175.403 176.094 0.030 0.000 1.115 284 V CA -1.191 61.123 62.300 0.023 0.000 0.998 284 V CB 2.030 33.888 31.823 0.058 0.000 1.042 284 V HN 0.775 nan 8.190 nan 0.000 0.433 285 R N 1.106 121.618 120.500 0.020 0.000 2.474 285 R HA 0.632 4.977 4.340 0.008 0.000 0.295 285 R C -0.308 175.984 176.300 -0.013 0.000 0.980 285 R CA -0.359 55.758 56.100 0.027 0.000 0.934 285 R CB 1.866 32.176 30.300 0.017 0.000 1.101 285 R HN 0.915 nan 8.270 nan 0.000 0.469 286 T N -0.033 114.511 114.554 -0.015 0.000 2.867 286 T HA 0.357 4.711 4.350 0.008 0.000 0.282 286 T C 0.943 175.615 174.700 -0.048 0.000 1.000 286 T CA -0.375 61.666 62.100 -0.099 0.000 1.042 286 T CB 1.454 70.192 68.868 -0.216 0.000 0.973 286 T HN 0.647 nan 8.240 nan 0.000 0.465 287 A N 4.682 127.464 122.820 -0.065 0.000 2.208 287 A HA 0.209 4.534 4.320 0.008 0.000 0.209 287 A C 1.084 178.644 177.584 -0.041 0.000 1.161 287 A CA 0.211 52.223 52.037 -0.041 0.000 0.782 287 A CB -0.012 nan 19.000 nan 0.000 0.816 287 A HN 0.697 nan 8.150 nan 0.000 0.477 288 R N 1.199 121.661 120.500 -0.062 0.000 2.220 288 R HA 0.324 4.669 4.340 0.008 0.000 0.340 288 R C -2.897 173.382 176.300 -0.034 0.000 1.076 288 R CA -1.908 54.156 56.100 -0.061 0.000 0.920 288 R CB -0.299 29.942 30.300 -0.099 0.000 1.062 288 R HN 0.150 nan 8.270 nan 0.000 0.469 289 P HA 0.127 nan 4.420 nan 0.000 0.269 289 P C -2.309 174.989 177.300 -0.003 0.000 1.209 289 P CA -1.071 62.036 63.100 0.011 0.000 0.776 289 P CB -0.068 31.641 31.700 0.015 0.000 0.876 290 P HA 0.116 nan 4.420 nan 0.000 0.268 290 P C -0.882 176.438 177.300 0.034 0.000 1.204 290 P CA -0.109 62.992 63.100 0.001 0.000 0.768 290 P CB 0.277 32.084 31.700 0.178 0.000 0.842 291 L N 4.324 125.555 121.223 0.014 0.000 2.272 291 L HA 0.374 4.718 4.340 0.008 0.000 0.289 291 L C -0.131 176.770 176.870 0.053 0.000 1.032 291 L CA -0.223 54.631 54.840 0.024 0.000 0.810 291 L CB 0.461 42.520 42.059 -0.000 0.000 1.205 291 L HN 0.253 nan 8.230 nan 0.000 0.422 292 R N 4.549 125.080 120.500 0.051 0.000 2.294 292 R HA 0.574 4.919 4.340 0.008 0.000 0.319 292 R C -0.938 175.379 176.300 0.029 0.000 0.984 292 R CA -0.484 55.649 56.100 0.056 0.000 0.861 292 R CB 1.220 31.553 30.300 0.055 0.000 1.104 292 R HN 0.616 nan 8.270 nan 0.000 0.451 293 E N 2.041 122.257 120.200 0.027 0.000 2.272 293 E HA 0.162 4.516 4.350 0.008 0.000 0.269 293 E C -0.857 175.736 176.600 -0.012 0.000 0.877 293 E CA -0.978 55.423 56.400 0.002 0.000 0.755 293 E CB 2.182 31.886 29.700 0.005 0.000 1.192 293 E HN 0.210 nan 8.360 nan 0.000 0.422 294 Q N 2.085 121.856 119.800 -0.048 0.000 2.293 294 Q HA 0.193 4.537 4.340 0.008 0.000 0.251 294 Q C -0.357 175.573 176.000 -0.116 0.000 0.930 294 Q CA -0.141 55.616 55.803 -0.076 0.000 0.893 294 Q CB 1.110 29.785 28.738 -0.106 0.000 1.215 294 Q HN 0.410 nan 8.270 nan 0.000 0.425 295 Q N 1.224 120.973 119.800 -0.084 0.000 2.248 295 Q HA 0.269 4.614 4.340 0.008 0.000 0.263 295 Q C 0.693 176.636 176.000 -0.095 0.000 1.007 295 Q CA -0.487 55.281 55.803 -0.060 0.000 0.877 295 Q CB 0.642 29.402 28.738 0.038 0.000 1.315 295 Q HN 0.545 nan 8.270 nan 0.000 0.454 296 F N 1.315 121.271 119.950 0.011 0.000 2.269 296 F HA -0.192 4.339 4.527 0.008 0.000 0.301 296 F C 1.681 177.488 175.800 0.011 0.000 1.082 296 F CA 1.224 59.229 58.000 0.009 0.000 1.360 296 F CB -0.094 38.909 39.000 0.005 0.000 1.041 296 F HN 0.549 nan 8.300 nan 0.000 0.512 297 N N -1.038 117.762 118.700 0.167 0.000 2.362 297 N HA -0.023 4.722 4.740 0.008 0.000 0.204 297 N C 0.216 175.764 175.510 0.063 0.000 1.166 297 N CA 0.746 53.858 53.050 0.104 0.000 0.831 297 N CB -0.186 38.355 38.487 0.089 0.000 1.008 297 N HN 0.025 nan 8.380 nan 0.000 0.472 298 S N -2.421 113.304 115.700 0.042 0.000 3.171 298 S HA -0.172 4.302 4.470 0.008 0.000 0.279 298 S C 0.297 174.907 174.600 0.016 0.000 1.294 298 S CA 1.122 59.334 58.200 0.019 0.000 1.077 298 S CB -2.499 60.716 63.200 0.025 0.000 1.298 298 S HN 0.915 nan 8.310 nan 0.000 0.666 299 T N -0.905 113.663 114.554 0.023 0.000 2.938 299 T HA 0.855 5.210 4.350 0.008 0.000 0.285 299 T C -0.017 174.695 174.700 0.020 0.000 1.028 299 T CA -0.999 61.117 62.100 0.027 0.000 1.005 299 T CB 1.548 70.442 68.868 0.043 0.000 1.157 299 T HN 0.235 nan 8.240 nan 0.000 0.550 300 I N 0.504 121.092 120.570 0.029 0.000 2.562 300 I HA 0.545 4.719 4.170 0.008 0.000 0.301 300 I C 0.239 176.390 176.117 0.057 0.000 1.003 300 I CA -1.072 60.247 61.300 0.032 0.000 1.127 300 I CB 1.942 39.961 38.000 0.031 0.000 1.304 300 I HN 0.592 nan 8.210 nan 0.000 0.446 301 R N 4.896 125.434 120.500 0.064 0.000 2.534 301 R HA 0.756 5.101 4.340 0.008 0.000 0.301 301 R C -1.939 174.429 176.300 0.112 0.000 0.961 301 R CA -0.490 55.667 56.100 0.095 0.000 0.871 301 R CB 1.873 32.224 30.300 0.085 0.000 1.170 301 R HN 0.451 nan 8.270 nan 0.000 0.446 302 V N 4.673 124.687 119.914 0.168 0.000 2.588 302 V HA 0.452 4.577 4.120 0.008 0.000 0.304 302 V C -0.660 175.587 176.094 0.254 0.000 1.042 302 V CA -0.814 61.618 62.300 0.220 0.000 0.877 302 V CB 1.956 33.964 31.823 0.308 0.000 0.996 302 V HN 0.512 nan 8.190 nan 0.000 0.425 303 V N 3.083 123.073 119.914 0.126 0.000 2.448 303 V HA 0.632 4.757 4.120 0.008 0.000 0.295 303 V C -0.032 175.963 176.094 -0.166 0.000 1.025 303 V CA -0.313 62.008 62.300 0.034 0.000 0.859 303 V CB 1.947 33.783 31.823 0.023 0.000 0.988 303 V HN 0.870 nan 8.190 nan 0.000 0.431 304 S N 3.085 118.591 115.700 -0.323 0.000 2.519 304 S HA 0.666 5.140 4.470 0.008 0.000 0.309 304 S C -0.389 174.196 174.600 -0.024 0.000 1.100 304 S CA -0.320 57.633 58.200 -0.412 0.000 1.059 304 S CB 1.404 63.905 63.200 -1.166 0.000 1.008 304 S HN 0.778 nan 8.310 nan 0.000 0.478 305 T N 4.952 119.449 114.554 -0.094 0.000 2.779 305 T HA 0.489 4.844 4.350 0.008 0.000 0.280 305 T C -1.015 173.457 174.700 -0.381 0.000 0.987 305 T CA -0.365 61.633 62.100 -0.169 0.000 0.966 305 T CB 1.034 69.811 68.868 -0.151 0.000 0.933 305 T HN 0.539 nan 8.240 nan 0.000 0.442 306 L N 6.963 127.789 121.223 -0.662 0.000 2.295 306 L HA 0.506 4.850 4.340 0.008 0.000 0.281 306 L C -2.664 173.896 176.870 -0.516 0.000 1.018 306 L CA -2.180 52.153 54.840 -0.845 0.000 0.841 306 L CB 0.997 42.076 42.059 -1.633 0.000 1.218 306 L HN 0.294 nan 8.230 nan 0.000 0.424 307 P HA 0.254 nan 4.420 nan 0.000 0.268 307 P C -0.889 176.271 177.300 -0.233 0.000 1.204 307 P CA 0.169 63.110 63.100 -0.265 0.000 0.768 307 P CB 0.561 32.148 31.700 -0.188 0.000 0.842 308 I N -1.144 119.288 120.570 -0.229 0.000 2.892 308 I HA 0.829 5.004 4.170 0.008 0.000 0.306 308 I C -0.533 175.526 176.117 -0.097 0.000 1.078 308 I CA -1.876 59.352 61.300 -0.118 0.000 1.032 308 I CB 2.240 40.150 38.000 -0.150 0.000 1.229 308 I HN 0.169 nan 8.210 nan 0.000 0.435 309 A N 1.926 124.768 122.820 0.037 0.000 2.477 309 A HA 0.259 4.584 4.320 0.008 0.000 0.246 309 A C 0.575 178.217 177.584 0.096 0.000 1.078 309 A CA 0.084 52.168 52.037 0.078 0.000 0.770 309 A CB -0.419 18.660 19.000 0.132 0.000 1.011 309 A HN 0.936 nan 8.150 nan 0.000 0.494 310 H N 0.889 120.005 119.070 0.077 0.000 2.321 310 H HA -0.170 4.390 4.556 0.008 0.000 0.295 310 H C 1.756 177.180 175.328 0.159 0.000 1.102 310 H CA 2.493 58.596 56.048 0.092 0.000 1.266 310 H CB 0.154 29.952 29.762 0.061 0.000 1.363 310 H HN 0.686 nan 8.280 nan 0.000 0.492 311 Q N 0.372 120.335 119.800 0.271 0.000 2.224 311 Q HA -0.109 4.235 4.340 0.008 0.000 0.203 311 Q C 1.521 177.641 176.000 0.201 0.000 0.970 311 Q CA 0.951 56.876 55.803 0.203 0.000 0.865 311 Q CB -0.058 28.770 28.738 0.148 0.000 0.922 311 Q HN 0.576 nan 8.270 nan 0.000 0.445 312 D N -0.277 120.271 120.400 0.247 0.000 2.117 312 D HA -0.167 4.477 4.640 0.008 0.000 0.197 312 D C 1.449 178.009 176.300 0.434 0.000 0.987 312 D CA 0.638 54.812 54.000 0.291 0.000 0.829 312 D CB -0.286 40.737 40.800 0.372 0.000 0.961 312 D HN 0.379 nan 8.370 nan 0.000 0.460 313 W N 1.193 122.676 121.300 0.306 0.000 2.408 313 W HA -0.091 4.573 4.660 0.008 0.000 0.311 313 W C 1.746 178.350 176.519 0.143 0.000 1.190 313 W CA 0.658 58.151 57.345 0.247 0.000 1.321 313 W CB -0.395 29.078 29.460 0.021 0.000 1.143 313 W HN -0.042 nan 8.180 nan 0.000 0.501 314 L N 0.604 121.946 121.223 0.198 0.000 2.201 314 L HA -0.131 4.213 4.340 0.008 0.000 0.212 314 L C 2.327 179.190 176.870 -0.012 0.000 1.105 314 L CA 1.159 56.034 54.840 0.059 0.000 0.775 314 L CB -0.590 41.545 42.059 0.126 0.000 0.913 314 L HN -0.123 nan 8.230 nan 0.000 0.440 315 R N -0.219 120.292 120.500 0.018 0.000 2.334 315 R HA 0.150 4.494 4.340 0.008 0.000 0.220 315 R C 1.024 177.293 176.300 -0.052 0.000 0.917 315 R CA 0.538 56.639 56.100 0.000 0.000 1.073 315 R CB 0.350 30.669 30.300 0.032 0.000 1.056 315 R HN 0.354 nan 8.270 nan 0.000 0.506 316 G N 1.609 110.334 108.800 -0.125 0.000 2.142 316 G HA2 -0.287 3.678 3.960 0.008 0.000 0.225 316 G HA3 -0.287 3.678 3.960 0.008 0.000 0.225 316 G C -0.213 174.597 174.900 -0.151 0.000 1.015 316 G CA -0.299 44.692 45.100 -0.182 0.000 0.716 316 G HN 0.221 nan 8.290 nan 0.000 0.508 317 K N 0.043 120.359 120.400 -0.139 0.000 2.319 317 K HA 0.329 4.653 4.320 0.008 0.000 0.265 317 K C 0.349 176.738 176.600 -0.351 0.000 1.000 317 K CA -0.150 55.985 56.287 -0.254 0.000 0.943 317 K CB 0.932 33.222 32.500 -0.351 0.000 0.950 317 K HN 0.378 nan 8.250 nan 0.000 0.485 318 E N 1.960 121.963 120.200 -0.328 0.000 2.174 318 E HA 0.178 4.533 4.350 0.008 0.000 0.282 318 E C -1.298 175.142 176.600 -0.267 0.000 0.992 318 E CA -0.502 55.793 56.400 -0.176 0.000 0.803 318 E CB 0.534 30.195 29.700 -0.066 0.000 1.090 318 E HN 0.220 nan 8.360 nan 0.000 0.396 319 F N 3.655 123.725 119.950 0.201 0.000 2.415 319 F HA 0.382 4.914 4.527 0.008 0.000 0.348 319 F C 0.394 176.383 175.800 0.314 0.000 1.119 319 F CA -0.747 57.438 58.000 0.308 0.000 1.069 319 F CB 1.337 40.561 39.000 0.374 0.000 1.124 319 F HN 0.220 nan 8.300 nan 0.000 0.472 320 K N 3.188 123.882 120.400 0.490 0.000 2.397 320 K HA 0.633 4.957 4.320 0.008 0.000 0.253 320 K C -1.698 175.032 176.600 0.216 0.000 0.932 320 K CA -0.583 55.883 56.287 0.298 0.000 0.795 320 K CB 1.790 34.394 32.500 0.174 0.000 1.159 320 K HN 0.831 nan 8.250 nan 0.000 0.424 321 C N 4.509 123.727 119.300 -0.138 0.000 2.351 321 C HA 0.550 5.014 4.460 0.008 0.000 0.326 321 C C -0.956 173.888 174.990 -0.243 0.000 1.272 321 C CA -0.631 58.047 59.018 -0.565 0.000 1.650 321 C CB 0.341 27.447 27.740 -1.057 0.000 2.257 321 C HN 0.966 nan 8.230 nan 0.000 0.505 322 K N 5.144 125.445 120.400 -0.164 0.000 2.274 322 K HA 0.671 4.996 4.320 0.008 0.000 0.262 322 K C -1.376 175.014 176.600 -0.349 0.000 0.961 322 K CA -0.413 55.765 56.287 -0.181 0.000 0.833 322 K CB 1.483 33.978 32.500 -0.009 0.000 1.102 322 K HN 0.647 nan 8.250 nan 0.000 0.436 323 V N 5.336 124.974 119.914 -0.459 0.000 2.398 323 V HA 0.288 4.413 4.120 0.008 0.000 0.286 323 V C -0.422 175.335 176.094 -0.563 0.000 1.026 323 V CA -0.723 61.253 62.300 -0.540 0.000 0.868 323 V CB 1.228 32.784 31.823 -0.445 0.000 0.982 323 V HN 0.764 nan 8.190 nan 0.000 0.443 324 H N 4.926 123.819 119.070 -0.296 0.000 2.481 324 H HA 0.499 5.060 4.556 0.008 0.000 0.333 324 H C -0.539 174.684 175.328 -0.175 0.000 1.066 324 H CA -0.455 55.485 56.048 -0.181 0.000 1.209 324 H CB 2.062 31.750 29.762 -0.125 0.000 1.445 324 H HN 0.654 nan 8.280 nan 0.000 0.488 325 N N 1.109 119.793 118.700 -0.027 0.000 2.371 325 N HA -0.039 4.706 4.740 0.008 0.000 0.280 325 N C 0.443 175.941 175.510 -0.020 0.000 1.084 325 N CA -0.377 52.650 53.050 -0.038 0.000 0.892 325 N CB 2.003 40.448 38.487 -0.069 0.000 1.653 325 N HN 0.200 nan 8.380 nan 0.000 0.480 326 K N 1.179 121.571 120.400 -0.012 0.000 2.152 326 K HA -0.039 4.286 4.320 0.008 0.000 0.206 326 K C 1.795 178.387 176.600 -0.013 0.000 1.048 326 K CA 1.492 57.774 56.287 -0.009 0.000 0.933 326 K CB -0.625 31.871 32.500 -0.006 0.000 0.721 326 K HN 0.646 nan 8.250 nan 0.000 0.447 327 A N 0.235 123.044 122.820 -0.018 0.000 2.066 327 A HA 0.183 4.507 4.320 0.008 0.000 0.218 327 A C 1.055 178.624 177.584 -0.025 0.000 1.157 327 A CA 0.590 52.616 52.037 -0.018 0.000 0.670 327 A CB -0.365 18.626 19.000 -0.016 0.000 0.804 327 A HN 0.373 nan 8.150 nan 0.000 0.453 328 L N 0.052 121.254 121.223 -0.034 0.000 2.349 328 L HA 0.203 4.548 4.340 0.008 0.000 0.275 328 L C -1.385 175.463 176.870 -0.036 0.000 1.115 328 L CA -1.612 53.201 54.840 -0.045 0.000 0.820 328 L CB 0.966 42.984 42.059 -0.069 0.000 1.135 328 L HN 0.085 nan 8.230 nan 0.000 0.445 329 P HA 0.019 nan 4.420 nan 0.000 0.222 329 P C -0.287 176.993 177.300 -0.033 0.000 1.153 329 P CA 0.564 63.646 63.100 -0.029 0.000 0.798 329 P CB 0.424 32.107 31.700 -0.029 0.000 0.796 330 A N -1.361 121.430 122.820 -0.048 0.000 2.594 330 A HA 0.625 4.950 4.320 0.008 0.000 0.295 330 A C -2.986 174.542 177.584 -0.094 0.000 1.071 330 A CA -1.622 50.381 52.037 -0.057 0.000 0.685 330 A CB 0.322 19.288 19.000 -0.056 0.000 1.285 330 A HN -0.226 nan 8.150 nan 0.000 0.405 331 P HA 0.318 nan 4.420 nan 0.000 0.267 331 P C -0.784 176.387 177.300 -0.214 0.000 1.200 331 P CA 0.302 63.261 63.100 -0.235 0.000 0.772 331 P CB 0.307 31.810 31.700 -0.329 0.000 0.855 332 I N 2.480 122.904 120.570 -0.244 0.000 2.336 332 I HA 0.216 4.391 4.170 0.008 0.000 0.292 332 I C 0.680 176.670 176.117 -0.212 0.000 0.991 332 I CA -0.300 60.878 61.300 -0.202 0.000 1.227 332 I CB 0.932 38.817 38.000 -0.193 0.000 1.366 332 I HN 0.249 nan 8.210 nan 0.000 0.466 333 E N 6.523 126.621 120.200 -0.170 0.000 2.199 333 E HA 0.488 4.842 4.350 0.008 0.000 0.269 333 E C -1.071 175.456 176.600 -0.122 0.000 0.899 333 E CA -1.074 55.237 56.400 -0.148 0.000 0.772 333 E CB 2.147 31.767 29.700 -0.133 0.000 1.155 333 E HN 0.267 nan 8.360 nan 0.000 0.408 334 K N 1.643 121.982 120.400 -0.102 0.000 2.371 334 K HA 0.466 4.790 4.320 0.008 0.000 0.251 334 K C -0.514 176.088 176.600 0.002 0.000 0.934 334 K CA -0.645 55.604 56.287 -0.064 0.000 0.798 334 K CB 2.135 34.588 32.500 -0.078 0.000 1.204 334 K HN 0.719 nan 8.250 nan 0.000 0.427 335 T N -0.915 113.660 114.554 0.036 0.000 2.907 335 T HA 0.798 5.153 4.350 0.008 0.000 0.292 335 T C -0.200 174.588 174.700 0.147 0.000 1.043 335 T CA -0.825 61.339 62.100 0.108 0.000 1.003 335 T CB 1.481 70.390 68.868 0.069 0.000 1.084 335 T HN 0.571 nan 8.240 nan 0.000 0.483 336 I N 1.250 121.971 120.570 0.252 0.000 2.913 336 I HA 0.679 4.854 4.170 0.008 0.000 0.302 336 I C -1.293 175.039 176.117 0.357 0.000 1.246 336 I CA -0.398 61.073 61.300 0.285 0.000 1.010 336 I CB 2.151 40.351 38.000 0.332 0.000 1.259 336 I HN 1.194 nan 8.210 nan 0.000 0.434 337 S N 4.801 120.620 115.700 0.199 0.000 2.588 337 S HA 0.432 4.907 4.470 0.008 0.000 0.269 337 S C -1.116 173.252 174.600 -0.388 0.000 1.157 337 S CA -1.007 57.153 58.200 -0.067 0.000 0.824 337 S CB 1.675 64.835 63.200 -0.066 0.000 1.126 337 S HN 0.758 nan 8.310 nan 0.000 0.464 338 K N 0.763 120.563 120.400 -1.000 0.000 2.414 338 K HA 0.462 4.787 4.320 0.008 0.000 0.272 338 K C 0.532 176.969 176.600 -0.272 0.000 0.993 338 K CA 0.040 55.871 56.287 -0.760 0.000 0.964 338 K CB 0.319 32.212 32.500 -1.011 0.000 0.925 338 K HN 0.893 nan 8.250 nan 0.000 0.487 339 A N 2.830 125.575 122.820 -0.125 0.000 2.540 339 A HA 0.047 4.372 4.320 0.008 0.000 0.239 339 A C -0.009 177.602 177.584 0.045 0.000 1.061 339 A CA -0.161 51.864 52.037 -0.020 0.000 0.758 339 A CB 0.296 19.271 19.000 -0.041 0.000 0.991 339 A HN 0.705 nan 8.150 nan 0.000 0.502 340 R N 0.458 121.031 120.500 0.121 0.000 2.500 340 R HA 0.728 5.072 4.340 0.008 0.000 0.275 340 R C 0.671 177.127 176.300 0.260 0.000 1.051 340 R CA 0.100 56.280 56.100 0.134 0.000 1.088 340 R CB 0.876 31.216 30.300 0.066 0.000 1.063 340 R HN 2.563 nan 8.270 nan 0.000 0.511 341 G N 0.641 109.556 108.800 0.191 0.000 2.375 341 G HA2 -0.003 3.962 3.960 0.008 0.000 0.663 341 G HA3 -0.003 3.962 3.960 0.008 0.000 0.663 341 G C -1.200 173.793 174.900 0.156 0.000 1.391 341 G CA -0.805 44.362 45.100 0.112 0.000 0.949 341 G HN 0.717 nan 8.290 nan 0.000 0.646 342 Q N 0.824 120.656 119.800 0.055 0.000 2.247 342 Q HA 0.426 4.771 4.340 0.008 0.000 0.288 342 Q C -1.978 174.144 176.000 0.203 0.000 1.079 342 Q CA -0.338 55.523 55.803 0.096 0.000 0.932 342 Q CB 0.408 29.171 28.738 0.041 0.000 1.133 342 Q HN 0.398 nan 8.270 nan 0.000 0.377 343 P HA 0.105 nan 4.420 nan 0.000 0.271 343 P C -1.076 176.408 177.300 0.306 0.000 1.216 343 P CA 0.151 63.469 63.100 0.363 0.000 0.776 343 P CB 0.591 32.460 31.700 0.281 0.000 0.881 344 L N 1.602 123.047 121.223 0.370 0.000 2.365 344 L HA 0.405 4.750 4.340 0.008 0.000 0.273 344 L C 0.684 177.672 176.870 0.196 0.000 1.000 344 L CA -0.922 54.063 54.840 0.242 0.000 0.819 344 L CB 1.843 44.024 42.059 0.204 0.000 1.284 344 L HN 0.379 nan 8.230 nan 0.000 0.418 345 E N 5.354 125.628 120.200 0.125 0.000 2.344 345 E HA 0.210 4.564 4.350 0.008 0.000 0.270 345 E C -2.315 174.283 176.600 -0.005 0.000 1.021 345 E CA -1.559 54.871 56.400 0.050 0.000 0.887 345 E CB 1.022 30.761 29.700 0.065 0.000 0.997 345 E HN 0.199 nan 8.360 nan 0.000 0.429 346 P HA 0.045 nan 4.420 nan 0.000 0.271 346 P C -1.250 176.006 177.300 -0.075 0.000 1.216 346 P CA 0.146 63.218 63.100 -0.046 0.000 0.771 346 P CB 0.553 32.089 31.700 -0.274 0.000 0.864 347 K N 1.893 122.269 120.400 -0.040 0.000 2.253 347 K HA 0.410 4.735 4.320 0.008 0.000 0.277 347 K C -0.597 175.759 176.600 -0.407 0.000 1.053 347 K CA -0.782 55.377 56.287 -0.213 0.000 0.892 347 K CB 1.094 33.550 32.500 -0.074 0.000 1.102 347 K HN 0.218 nan 8.250 nan 0.000 0.469 348 V N 4.720 124.290 119.914 -0.574 0.000 2.398 348 V HA 0.374 4.498 4.120 0.008 0.000 0.286 348 V C -0.994 174.733 176.094 -0.611 0.000 1.026 348 V CA -0.814 61.208 62.300 -0.463 0.000 0.868 348 V CB 0.313 31.942 31.823 -0.323 0.000 0.982 348 V HN 0.576 nan 8.190 nan 0.000 0.443 349 Y N 1.652 121.920 120.300 -0.055 0.000 2.477 349 Y HA 0.657 5.211 4.550 0.007 0.000 0.347 349 Y C 0.499 176.404 175.900 0.008 0.000 0.981 349 Y CA -0.974 57.116 58.100 -0.017 0.000 1.033 349 Y CB 2.267 40.726 38.460 -0.001 0.000 1.245 349 Y HN 0.662 nan 8.280 nan 0.000 0.455 350 T N 0.398 115.067 114.554 0.192 0.000 2.888 350 T HA 0.829 5.184 4.350 0.008 0.000 0.284 350 T C -0.554 174.268 174.700 0.204 0.000 1.017 350 T CA -0.840 61.376 62.100 0.193 0.000 1.022 350 T CB 1.289 70.269 68.868 0.188 0.000 1.013 350 T HN 0.598 nan 8.240 nan 0.000 0.465 351 M N 1.802 121.519 119.600 0.194 0.000 2.386 351 M HA 0.534 5.018 4.480 0.008 0.000 0.293 351 M C 0.663 177.002 176.300 0.066 0.000 1.120 351 M CA -0.867 54.515 55.300 0.136 0.000 0.909 351 M CB 2.563 35.232 32.600 0.115 0.000 1.661 351 M HN 0.996 nan 8.290 nan 0.000 0.452 352 G N 2.004 110.829 108.800 0.041 0.000 2.653 352 G HA2 0.541 4.505 3.960 0.008 0.000 0.265 352 G HA3 0.541 4.505 3.960 0.008 0.000 0.265 352 G C -2.808 171.919 174.900 -0.289 0.000 1.237 352 G CA -0.932 44.057 45.100 -0.185 0.000 0.946 352 G HN 0.355 nan 8.290 nan 0.000 0.522 353 P HA 0.283 nan 4.420 nan 0.000 0.275 353 P C -2.420 174.768 177.300 -0.186 0.000 1.228 353 P CA -1.188 61.677 63.100 -0.392 0.000 0.786 353 P CB 0.170 31.532 31.700 -0.564 0.000 0.927 354 P HA 0.041 nan 4.420 nan 0.000 0.266 354 P C 1.092 178.363 177.300 -0.048 0.000 1.195 354 P CA -0.111 62.950 63.100 -0.066 0.000 0.768 354 P CB 0.435 32.098 31.700 -0.062 0.000 0.838 355 R N 2.229 122.722 120.500 -0.012 0.000 2.139 355 R HA -0.218 4.127 4.340 0.008 0.000 0.243 355 R C 0.992 177.291 176.300 -0.002 0.000 1.145 355 R CA 1.594 57.700 56.100 0.010 0.000 0.976 355 R CB -0.747 29.567 30.300 0.024 0.000 0.866 355 R HN 0.318 nan 8.270 nan 0.000 0.449 356 E N 1.167 121.359 120.200 -0.014 0.000 2.209 356 E HA -0.150 4.205 4.350 0.008 0.000 0.196 356 E C 1.610 178.195 176.600 -0.024 0.000 0.993 356 E CA 1.384 57.775 56.400 -0.016 0.000 0.819 356 E CB -0.028 29.660 29.700 -0.021 0.000 0.745 356 E HN 0.544 nan 8.360 nan 0.000 0.477 357 E N -0.091 120.084 120.200 -0.041 0.000 2.358 357 E HA -0.041 4.314 4.350 0.008 0.000 0.195 357 E C 1.638 178.216 176.600 -0.036 0.000 1.010 357 E CA 0.118 56.485 56.400 -0.055 0.000 0.856 357 E CB 0.042 29.683 29.700 -0.098 0.000 0.795 357 E HN 0.288 nan 8.360 nan 0.000 0.504 358 L N 0.822 122.037 121.223 -0.013 0.000 2.265 358 L HA -0.157 4.188 4.340 0.008 0.000 0.215 358 L C 2.385 179.271 176.870 0.027 0.000 1.117 358 L CA 1.096 55.950 54.840 0.024 0.000 0.782 358 L CB -0.397 41.698 42.059 0.059 0.000 0.914 358 L HN 0.166 nan 8.230 nan 0.000 0.441 359 S N -2.489 113.218 115.700 0.012 0.000 2.562 359 S HA 0.050 4.525 4.470 0.008 0.000 0.221 359 S C 1.013 175.616 174.600 0.005 0.000 0.975 359 S CA -0.316 57.891 58.200 0.012 0.000 0.918 359 S CB -0.040 63.164 63.200 0.007 0.000 0.772 359 S HN 0.225 nan 8.310 nan 0.000 0.531 360 S N 1.248 116.946 115.700 -0.004 0.000 2.669 360 S HA 0.396 4.871 4.470 0.008 0.000 0.270 360 S C 1.029 175.627 174.600 -0.004 0.000 1.225 360 S CA -0.805 57.389 58.200 -0.011 0.000 0.991 360 S CB 0.872 64.056 63.200 -0.027 0.000 0.987 360 S HN 0.351 nan 8.310 nan 0.000 0.552 361 R N 0.097 120.593 120.500 -0.007 0.000 2.236 361 R HA 0.173 4.518 4.340 0.008 0.000 0.208 361 R C -0.034 176.262 176.300 -0.006 0.000 1.036 361 R CA 0.495 56.596 56.100 0.000 0.000 1.001 361 R CB 0.131 30.431 30.300 -0.001 0.000 0.896 361 R HN 0.317 nan 8.270 nan 0.000 0.464 362 S N -0.293 115.390 115.700 -0.028 0.000 2.599 362 S HA 0.520 4.994 4.470 0.008 0.000 0.287 362 S C -0.789 173.757 174.600 -0.090 0.000 1.105 362 S CA -0.886 57.282 58.200 -0.054 0.000 0.899 362 S CB 2.549 65.710 63.200 -0.065 0.000 1.100 362 S HN 0.057 nan 8.310 nan 0.000 0.482 363 V N -0.652 119.175 119.914 -0.146 0.000 3.040 363 V HA 0.868 4.992 4.120 0.008 0.000 0.312 363 V C -0.605 175.315 176.094 -0.291 0.000 1.115 363 V CA -0.782 61.384 62.300 -0.223 0.000 0.998 363 V CB 1.863 33.500 31.823 -0.310 0.000 1.042 363 V HN 0.723 nan 8.190 nan 0.000 0.433 364 S N 3.345 118.868 115.700 -0.295 0.000 2.437 364 S HA 0.750 5.225 4.470 0.008 0.000 0.305 364 S C -0.455 173.933 174.600 -0.354 0.000 1.109 364 S CA -0.542 57.485 58.200 -0.290 0.000 1.099 364 S CB 0.869 63.956 63.200 -0.190 0.000 1.004 364 S HN 0.668 nan 8.310 nan 0.000 0.475 365 L N 2.815 123.794 121.223 -0.407 0.000 2.317 365 L HA 0.547 4.892 4.340 0.008 0.000 0.281 365 L C 0.050 176.859 176.870 -0.103 0.000 1.024 365 L CA -0.526 54.113 54.840 -0.336 0.000 0.810 365 L CB 1.606 43.395 42.059 -0.450 0.000 1.240 365 L HN 0.490 nan 8.230 nan 0.000 0.427 366 T N 1.110 115.733 114.554 0.114 0.000 2.823 366 T HA 0.254 4.609 4.350 0.008 0.000 0.279 366 T C -0.807 174.149 174.700 0.427 0.000 0.998 366 T CA -0.328 61.942 62.100 0.284 0.000 0.994 366 T CB 1.543 70.544 68.868 0.221 0.000 0.960 366 T HN 0.608 nan 8.240 nan 0.000 0.448 367 c N 6.357 125.246 118.600 0.482 0.000 2.271 367 c HA 0.693 5.268 4.570 0.008 0.000 0.323 367 c C 0.123 174.308 174.090 0.159 0.000 1.245 367 c CA -0.866 55.594 56.329 0.220 0.000 1.548 367 c CB -1.056 41.399 42.510 -0.092 0.000 2.214 367 c HN 0.999 nan 8.230 nan 0.000 0.477 368 M N 7.254 126.916 119.600 0.102 0.000 2.157 368 M HA 0.606 5.091 4.480 0.008 0.000 0.354 368 M C -1.282 175.021 176.300 0.005 0.000 1.170 368 M CA -0.028 55.200 55.300 -0.119 0.000 1.060 368 M CB 0.513 33.044 32.600 -0.114 0.000 1.615 368 M HN 0.638 nan 8.290 nan 0.000 0.460 369 I N 5.475 126.031 120.570 -0.025 0.000 2.448 369 I HA 0.378 4.553 4.170 0.008 0.000 0.281 369 I C -0.968 175.330 176.117 0.300 0.000 1.027 369 I CA -0.755 60.601 61.300 0.094 0.000 1.111 369 I CB 1.408 39.412 38.000 0.008 0.000 1.236 369 I HN 0.662 nan 8.210 nan 0.000 0.452 370 N N 3.619 122.488 118.700 0.282 0.000 2.362 370 N HA 0.551 5.296 4.740 0.008 0.000 0.299 370 N C 0.691 176.352 175.510 0.251 0.000 1.170 370 N CA -0.037 53.176 53.050 0.271 0.000 0.825 370 N CB 2.141 40.736 38.487 0.179 0.000 1.299 370 N HN 0.821 nan 8.380 nan 0.000 0.502 371 G N 0.105 108.985 108.800 0.134 0.000 2.143 371 G HA2 -0.238 3.727 3.960 0.008 0.000 0.248 371 G HA3 -0.238 3.727 3.960 0.008 0.000 0.248 371 G C -0.155 174.816 174.900 0.118 0.000 0.991 371 G CA 0.607 45.760 45.100 0.087 0.000 0.689 371 G HN 0.559 nan 8.290 nan 0.000 0.522 372 F N -1.222 118.782 119.950 0.090 0.000 2.403 372 F HA 0.870 5.402 4.527 0.007 0.000 0.326 372 F C -0.157 175.813 175.800 0.283 0.000 1.081 372 F CA -2.288 55.717 58.000 0.009 0.000 1.041 372 F CB 1.124 39.926 39.000 -0.329 0.000 1.234 372 F HN 0.178 nan 8.300 nan 0.000 0.503 373 Y N 2.336 122.852 120.300 0.361 0.000 2.474 373 Y HA 0.417 4.972 4.550 0.008 0.000 0.326 373 Y C -2.865 173.315 175.900 0.466 0.000 1.160 373 Y CA -2.210 56.129 58.100 0.398 0.000 1.056 373 Y CB 2.219 40.829 38.460 0.249 0.000 1.330 373 Y HN 0.510 nan 8.280 nan 0.000 0.447 374 P HA 0.091 nan 4.420 nan 0.000 0.293 374 P C 0.308 177.542 177.300 -0.111 0.000 1.298 374 P CA 0.289 62.956 63.100 -0.722 0.000 0.757 374 P CB 0.783 32.143 31.700 -0.568 0.000 1.262 375 S N -2.682 112.754 115.700 -0.441 0.000 2.561 375 S HA -0.032 4.443 4.470 0.008 0.000 0.225 375 S C 0.394 175.015 174.600 0.034 0.000 0.977 375 S CA 0.120 58.086 58.200 -0.389 0.000 0.926 375 S CB -0.994 61.522 63.200 -1.140 0.000 0.769 375 S HN 0.313 nan 8.310 nan 0.000 0.533 376 D N 1.899 122.301 120.400 0.005 0.000 2.382 376 D HA 0.367 5.011 4.640 0.008 0.000 0.259 376 D C -0.350 175.954 176.300 0.007 0.000 1.224 376 D CA 0.500 54.503 54.000 0.005 0.000 0.894 376 D CB 0.715 41.526 40.800 0.018 0.000 1.127 376 D HN 0.423 nan 8.370 nan 0.000 0.487 377 I N 0.422 120.978 120.570 -0.023 0.000 2.918 377 I HA 0.199 4.374 4.170 0.008 0.000 0.301 377 I C -1.437 174.629 176.117 -0.085 0.000 1.312 377 I CA -0.466 60.784 61.300 -0.082 0.000 1.007 377 I CB 2.203 40.029 38.000 -0.290 0.000 1.281 377 I HN 0.182 nan 8.210 nan 0.000 0.440 378 S N 4.890 120.535 115.700 -0.091 0.000 2.502 378 S HA 0.843 5.317 4.470 0.008 0.000 0.304 378 S C -1.575 172.973 174.600 -0.086 0.000 1.097 378 S CA -0.399 57.767 58.200 -0.057 0.000 1.045 378 S CB 1.558 64.740 63.200 -0.029 0.000 1.019 378 S HN 0.394 nan 8.310 nan 0.000 0.481 379 V N 4.767 124.649 119.914 -0.054 0.000 2.638 379 V HA 0.622 4.747 4.120 0.008 0.000 0.306 379 V C -0.527 175.520 176.094 -0.079 0.000 1.052 379 V CA -0.626 61.604 62.300 -0.117 0.000 0.885 379 V CB 1.752 33.511 31.823 -0.107 0.000 0.999 379 V HN 0.967 nan 8.190 nan 0.000 0.424 380 E N 2.309 122.374 120.200 -0.226 0.000 2.433 380 E HA 0.580 4.935 4.350 0.008 0.000 0.273 380 E C -1.859 174.431 176.600 -0.517 0.000 0.950 380 E CA -0.796 55.445 56.400 -0.265 0.000 0.796 380 E CB 2.793 32.484 29.700 -0.015 0.000 1.330 380 E HN 0.545 nan 8.360 nan 0.000 0.455 381 W N 0.541 121.487 121.300 -0.589 0.000 2.761 381 W HA 0.423 5.091 4.660 0.014 0.000 0.340 381 W C -0.437 176.037 176.519 -0.076 0.000 1.072 381 W CA -0.261 56.898 57.345 -0.310 0.000 1.215 381 W CB 1.764 31.004 29.460 -0.365 0.000 1.420 381 W HN 0.367 nan 8.180 nan 0.000 0.519 382 E N 1.082 121.440 120.200 0.264 0.000 2.392 382 E HA 0.500 4.855 4.350 0.008 0.000 0.269 382 E C -1.362 175.388 176.600 0.250 0.000 0.924 382 E CA -1.325 55.204 56.400 0.215 0.000 0.784 382 E CB 2.213 31.990 29.700 0.128 0.000 1.292 382 E HN 0.198 nan 8.360 nan 0.000 0.447 383 K N 2.018 122.517 120.400 0.165 0.000 2.502 383 K HA 0.332 4.657 4.320 0.008 0.000 0.254 383 K C -0.305 176.294 176.600 -0.003 0.000 0.947 383 K CA -0.320 56.001 56.287 0.057 0.000 0.834 383 K CB 0.385 32.929 32.500 0.075 0.000 1.112 383 K HN 0.553 nan 8.250 nan 0.000 0.427 384 N N 2.093 120.766 118.700 -0.046 0.000 2.255 384 N HA -0.268 4.477 4.740 0.008 0.000 0.167 384 N C 0.822 176.340 175.510 0.012 0.000 0.511 384 N CA 2.653 55.688 53.050 -0.024 0.000 1.462 384 N CB -1.396 37.073 38.487 -0.030 0.000 1.370 384 N HN 0.771 nan 8.380 nan 0.000 0.407 385 G N -0.807 108.004 108.800 0.018 0.000 2.945 385 G HA2 0.436 4.401 3.960 0.008 0.000 0.225 385 G HA3 0.436 4.401 3.960 0.008 0.000 0.225 385 G C 0.262 175.187 174.900 0.042 0.000 1.046 385 G CA 1.023 46.139 45.100 0.026 0.000 0.842 385 G HN 0.752 nan 8.290 nan 0.000 0.543 386 K N 0.840 121.270 120.400 0.050 0.000 2.174 386 K HA 0.834 5.158 4.320 0.008 0.000 0.275 386 K C 0.364 177.025 176.600 0.101 0.000 1.015 386 K CA -0.070 56.256 56.287 0.065 0.000 0.933 386 K CB 0.719 33.254 32.500 0.058 0.000 1.025 386 K HN 0.770 nan 8.250 nan 0.000 0.463 387 A N 2.344 125.230 122.820 0.111 0.000 2.511 387 A HA 0.342 4.666 4.320 0.008 0.000 0.242 387 A C 0.083 177.784 177.584 0.195 0.000 1.069 387 A CA -0.132 52.001 52.037 0.160 0.000 0.763 387 A CB 0.042 19.134 19.000 0.154 0.000 1.001 387 A HN 0.769 nan 8.150 nan 0.000 0.498 388 E N 1.083 121.448 120.200 0.274 0.000 2.319 388 E HA 0.265 4.620 4.350 0.008 0.000 0.268 388 E C -0.632 176.162 176.600 0.323 0.000 1.050 388 E CA -0.357 56.219 56.400 0.293 0.000 0.878 388 E CB 1.008 30.905 29.700 0.329 0.000 1.066 388 E HN 0.660 nan 8.360 nan 0.000 0.406 389 D N 0.728 121.246 120.400 0.197 0.000 2.487 389 D HA 0.209 4.853 4.640 0.008 0.000 0.262 389 D C -0.058 176.283 176.300 0.069 0.000 1.130 389 D CA -0.458 53.602 54.000 0.100 0.000 1.038 389 D CB 0.534 41.359 40.800 0.042 0.000 1.142 389 D HN 0.288 nan 8.370 nan 0.000 0.575 390 N N -0.298 118.377 118.700 -0.042 0.000 2.758 390 N HA -0.231 4.513 4.740 0.008 0.000 0.248 390 N C -1.019 174.458 175.510 -0.055 0.000 1.076 390 N CA 0.647 53.656 53.050 -0.068 0.000 0.696 390 N CB -1.935 36.517 38.487 -0.058 0.000 0.979 390 N HN 0.452 nan 8.380 nan 0.000 0.550 391 Y N -1.689 118.551 120.300 -0.101 0.000 2.536 391 Y HA 0.829 5.382 4.550 0.006 0.000 0.347 391 Y C -0.361 175.536 175.900 -0.006 0.000 1.000 391 Y CA -1.086 56.938 58.100 -0.127 0.000 1.051 391 Y CB 1.664 40.005 38.460 -0.199 0.000 1.259 391 Y HN -0.214 nan 8.280 nan 0.000 0.468 392 K N 2.028 122.533 120.400 0.176 0.000 2.469 392 K HA 0.577 4.902 4.320 0.008 0.000 0.254 392 K C -1.463 175.292 176.600 0.259 0.000 0.939 392 K CA -0.838 55.529 56.287 0.133 0.000 0.812 392 K CB 2.412 34.938 32.500 0.043 0.000 1.301 392 K HN 0.924 nan 8.250 nan 0.000 0.433 393 T N 1.043 115.736 114.554 0.231 0.000 2.861 393 T HA 0.302 4.656 4.350 0.008 0.000 0.287 393 T C -0.048 174.750 174.700 0.164 0.000 1.003 393 T CA -0.676 61.569 62.100 0.241 0.000 0.977 393 T CB 1.537 70.558 68.868 0.255 0.000 0.996 393 T HN 0.680 nan 8.240 nan 0.000 0.448 394 T N 1.618 116.277 114.554 0.175 0.000 2.860 394 T HA 0.433 4.788 4.350 0.008 0.000 0.299 394 T C -2.450 172.311 174.700 0.102 0.000 1.045 394 T CA -1.438 60.741 62.100 0.131 0.000 1.071 394 T CB -0.177 68.786 68.868 0.157 0.000 0.985 394 T HN 0.189 nan 8.240 nan 0.000 0.537 395 P HA 0.344 nan 4.420 nan 0.000 0.270 395 P C -0.529 176.792 177.300 0.035 0.000 1.223 395 P CA -0.402 62.727 63.100 0.048 0.000 0.785 395 P CB 0.040 31.759 31.700 0.032 0.000 0.923 396 A N 1.640 124.489 122.820 0.049 0.000 2.462 396 A HA 0.381 4.706 4.320 0.008 0.000 0.243 396 A C -0.253 177.324 177.584 -0.011 0.000 1.076 396 A CA -0.020 52.048 52.037 0.053 0.000 0.773 396 A CB -0.159 18.898 19.000 0.095 0.000 1.010 396 A HN 0.350 nan 8.150 nan 0.000 0.493 397 V N 3.399 123.185 119.914 -0.214 0.000 2.555 397 V HA 0.292 4.416 4.120 0.008 0.000 0.302 397 V C -0.201 175.798 176.094 -0.160 0.000 1.038 397 V CA -0.692 61.442 62.300 -0.276 0.000 0.887 397 V CB 1.512 32.903 31.823 -0.719 0.000 0.991 397 V HN 0.844 nan 8.190 nan 0.000 0.434 398 L N 4.324 125.495 121.223 -0.087 0.000 2.418 398 L HA 0.354 4.699 4.340 0.008 0.000 0.274 398 L C 0.167 176.967 176.870 -0.117 0.000 1.135 398 L CA 0.786 55.417 54.840 -0.349 0.000 0.870 398 L CB 0.253 42.157 42.059 -0.258 0.000 1.154 398 L HN 0.679 nan 8.230 nan 0.000 0.462 399 D N 1.957 122.294 120.400 -0.105 0.000 2.423 399 D HA 0.200 4.845 4.640 0.008 0.000 0.255 399 D C 0.913 177.199 176.300 -0.024 0.000 1.174 399 D CA -0.113 53.931 54.000 0.073 0.000 1.008 399 D CB 1.867 42.734 40.800 0.113 0.000 1.101 399 D HN 0.650 nan 8.370 nan 0.000 0.516 400 S N -0.227 115.469 115.700 -0.005 0.000 2.399 400 S HA -0.173 4.301 4.470 0.008 0.000 0.231 400 S C 0.990 175.565 174.600 -0.042 0.000 1.022 400 S CA 1.265 59.452 58.200 -0.022 0.000 0.983 400 S CB -0.152 63.037 63.200 -0.018 0.000 0.803 400 S HN 0.595 nan 8.310 nan 0.000 0.480 401 D N -0.129 120.240 120.400 -0.051 0.000 2.328 401 D HA 0.239 4.884 4.640 0.008 0.000 0.221 401 D C 1.202 177.450 176.300 -0.086 0.000 1.072 401 D CA 0.649 54.615 54.000 -0.058 0.000 0.850 401 D CB -0.455 40.318 40.800 -0.046 0.000 0.922 401 D HN 0.372 nan 8.370 nan 0.000 0.516 402 G N 0.197 108.928 108.800 -0.115 0.000 2.176 402 G HA2 -0.299 3.666 3.960 0.008 0.000 0.253 402 G HA3 -0.299 3.666 3.960 0.008 0.000 0.253 402 G C 0.504 175.292 174.900 -0.187 0.000 0.979 402 G CA 0.517 45.522 45.100 -0.158 0.000 0.641 402 G HN 0.802 nan 8.290 nan 0.000 0.530 403 S N -0.773 114.838 115.700 -0.147 0.000 2.686 403 S HA 0.787 5.262 4.470 0.008 0.000 0.270 403 S C -0.159 174.249 174.600 -0.320 0.000 1.194 403 S CA -0.551 57.595 58.200 -0.090 0.000 0.990 403 S CB 1.357 64.545 63.200 -0.020 0.000 1.029 403 S HN 0.468 nan 8.310 nan 0.000 0.560 404 Y N 0.082 120.188 120.300 -0.323 0.000 2.509 404 Y HA 0.678 5.232 4.550 0.007 0.000 0.341 404 Y C -0.186 175.294 175.900 -0.700 0.000 1.038 404 Y CA -1.082 56.679 58.100 -0.565 0.000 1.089 404 Y CB 1.729 39.693 38.460 -0.827 0.000 1.241 404 Y HN 0.809 nan 8.280 nan 0.000 0.468 405 F N 1.441 121.249 119.950 -0.237 0.000 2.629 405 F HA 0.925 5.456 4.527 0.007 0.000 0.316 405 F C -1.999 173.929 175.800 0.213 0.000 1.081 405 F CA -1.423 56.579 58.000 0.004 0.000 0.954 405 F CB 1.392 40.394 39.000 0.002 0.000 1.337 405 F HN 0.298 nan 8.300 nan 0.000 0.474 406 L N -0.276 121.152 121.223 0.341 0.000 2.630 406 L HA 0.727 5.072 4.340 0.008 0.000 0.258 406 L C -2.238 174.770 176.870 0.230 0.000 1.072 406 L CA -1.534 53.441 54.840 0.224 0.000 0.885 406 L CB 1.274 43.464 42.059 0.218 0.000 1.502 406 L HN 0.752 nan 8.230 nan 0.000 0.406 407 Y N -0.818 119.633 120.300 0.252 0.000 2.536 407 Y HA 0.799 5.354 4.550 0.008 0.000 0.347 407 Y C 0.044 176.072 175.900 0.214 0.000 1.000 407 Y CA -0.486 57.756 58.100 0.237 0.000 1.051 407 Y CB 2.517 41.111 38.460 0.223 0.000 1.259 407 Y HN 0.794 nan 8.280 nan 0.000 0.468 408 S N 2.261 118.208 115.700 0.411 0.000 2.521 408 S HA 0.544 5.019 4.470 0.008 0.000 0.295 408 S C -1.381 173.515 174.600 0.494 0.000 1.098 408 S CA -0.833 57.636 58.200 0.449 0.000 0.999 408 S CB 0.806 64.293 63.200 0.479 0.000 1.034 408 S HN 0.619 nan 8.310 nan 0.000 0.483 409 K N 3.950 124.541 120.400 0.317 0.000 2.358 409 K HA 0.580 4.905 4.320 0.008 0.000 0.260 409 K C -1.571 174.921 176.600 -0.181 0.000 0.956 409 K CA -0.800 55.534 56.287 0.078 0.000 0.834 409 K CB 1.124 33.644 32.500 0.034 0.000 1.102 409 K HN 0.511 nan 8.250 nan 0.000 0.431 410 L N 3.310 124.157 121.223 -0.628 0.000 2.287 410 L HA 0.428 4.773 4.340 0.008 0.000 0.287 410 L C -1.113 175.430 176.870 -0.546 0.000 1.022 410 L CA 0.164 54.494 54.840 -0.851 0.000 0.814 410 L CB 1.779 42.759 42.059 -1.798 0.000 1.217 410 L HN 0.539 nan 8.230 nan 0.000 0.420 411 S N 4.683 120.175 115.700 -0.346 0.000 2.452 411 S HA 0.704 5.178 4.470 0.008 0.000 0.284 411 S C -0.456 173.991 174.600 -0.255 0.000 1.171 411 S CA -0.467 57.573 58.200 -0.267 0.000 1.064 411 S CB 1.047 64.148 63.200 -0.165 0.000 0.967 411 S HN 0.682 nan 8.310 nan 0.000 0.484 412 V N 1.364 121.112 119.914 -0.277 0.000 2.962 412 V HA 0.727 4.852 4.120 0.008 0.000 0.313 412 V C -3.172 172.870 176.094 -0.086 0.000 1.099 412 V CA -3.282 58.898 62.300 -0.201 0.000 0.971 412 V CB 1.526 33.106 31.823 -0.405 0.000 1.028 412 V HN 0.448 nan 8.190 nan 0.000 0.430 413 P HA 0.190 nan 4.420 nan 0.000 0.264 413 P C 0.924 178.276 177.300 0.086 0.000 1.193 413 P CA 0.430 63.555 63.100 0.043 0.000 0.763 413 P CB 0.580 32.324 31.700 0.073 0.000 0.810 414 T N 0.978 115.575 114.554 0.071 0.000 2.759 414 T HA -0.169 4.185 4.350 0.008 0.000 0.269 414 T C 1.834 176.641 174.700 0.178 0.000 1.042 414 T CA 2.155 64.329 62.100 0.122 0.000 1.140 414 T CB -0.636 68.280 68.868 0.079 0.000 0.864 414 T HN 0.577 nan 8.240 nan 0.000 0.455 415 S N 1.919 117.694 115.700 0.125 0.000 2.383 415 S HA -0.177 4.298 4.470 0.008 0.000 0.229 415 S C 1.872 176.555 174.600 0.139 0.000 1.030 415 S CA 1.178 59.445 58.200 0.111 0.000 1.002 415 S CB -0.455 62.791 63.200 0.077 0.000 0.829 415 S HN 0.605 nan 8.310 nan 0.000 0.467 416 E N 0.230 120.545 120.200 0.192 0.000 2.072 416 E HA -0.104 4.251 4.350 0.008 0.000 0.191 416 E C 1.816 178.622 176.600 0.343 0.000 0.985 416 E CA 1.050 57.604 56.400 0.257 0.000 0.801 416 E CB -0.285 29.637 29.700 0.369 0.000 0.750 416 E HN 0.765 nan 8.360 nan 0.000 0.452 417 W N 1.796 123.216 121.300 0.200 0.000 2.355 417 W HA -0.213 4.446 4.660 -0.002 0.000 0.309 417 W C 1.729 178.324 176.519 0.128 0.000 1.206 417 W CA 1.125 58.586 57.345 0.194 0.000 1.284 417 W CB 0.019 29.520 29.460 0.069 0.000 1.145 417 W HN 0.063 nan 8.180 nan 0.000 0.502 418 Q N 0.657 120.516 119.800 0.097 0.000 2.170 418 Q HA -0.211 4.134 4.340 0.008 0.000 0.203 418 Q C 2.142 178.084 176.000 -0.096 0.000 0.976 418 Q CA 2.169 57.955 55.803 -0.027 0.000 0.858 418 Q CB -0.565 28.222 28.738 0.081 0.000 0.907 418 Q HN 0.601 nan 8.270 nan 0.000 0.433 419 R N -0.858 119.613 120.500 -0.049 0.000 2.313 419 R HA 0.172 4.517 4.340 0.008 0.000 0.199 419 R C 0.926 177.162 176.300 -0.106 0.000 0.958 419 R CA 0.884 56.950 56.100 -0.057 0.000 1.047 419 R CB 0.072 30.363 30.300 -0.015 0.000 0.955 419 R HN 0.118 nan 8.270 nan 0.000 0.481 420 G N 0.887 109.575 108.800 -0.186 0.000 2.130 420 G HA2 -0.217 3.747 3.960 0.008 0.000 0.216 420 G HA3 -0.217 3.747 3.960 0.008 0.000 0.216 420 G C -0.876 173.920 174.900 -0.172 0.000 0.999 420 G CA -0.029 44.932 45.100 -0.232 0.000 0.686 420 G HN 0.432 nan 8.290 nan 0.000 0.515 421 D N -0.306 120.020 120.400 -0.123 0.000 2.449 421 D HA 0.360 5.005 4.640 0.008 0.000 0.236 421 D C 0.789 176.879 176.300 -0.350 0.000 1.149 421 D CA 0.327 54.186 54.000 -0.236 0.000 0.878 421 D CB 1.363 42.001 40.800 -0.272 0.000 1.198 421 D HN 0.204 nan 8.370 nan 0.000 0.446 422 V N 2.814 122.465 119.914 -0.439 0.000 2.398 422 V HA 0.398 4.523 4.120 0.008 0.000 0.286 422 V C -0.246 175.590 176.094 -0.430 0.000 1.026 422 V CA -0.577 61.563 62.300 -0.267 0.000 0.868 422 V CB 0.443 32.197 31.823 -0.115 0.000 0.982 422 V HN 0.297 nan 8.190 nan 0.000 0.443 423 F N 1.595 121.673 119.950 0.213 0.000 2.522 423 F HA 0.715 5.246 4.527 0.007 0.000 0.324 423 F C 0.481 176.451 175.800 0.284 0.000 1.077 423 F CA -0.593 57.573 58.000 0.277 0.000 0.944 423 F CB 2.346 41.553 39.000 0.345 0.000 1.175 423 F HN 0.300 nan 8.300 nan 0.000 0.468 424 T N 1.088 115.903 114.554 0.436 0.000 2.879 424 T HA 0.270 4.625 4.350 0.008 0.000 0.290 424 T C -1.363 173.293 174.700 -0.074 0.000 0.993 424 T CA -0.534 61.664 62.100 0.164 0.000 0.975 424 T CB 1.352 70.272 68.868 0.087 0.000 0.981 424 T HN 0.784 nan 8.240 nan 0.000 0.439 425 c N 4.989 123.316 118.600 -0.455 0.000 2.265 425 c HA 0.744 5.319 4.570 0.008 0.000 0.332 425 c C 0.641 174.397 174.090 -0.557 0.000 1.248 425 c CA -0.470 55.274 56.329 -0.976 0.000 1.727 425 c CB -1.609 40.202 42.510 -1.164 0.000 2.348 425 c HN 0.948 nan 8.230 nan 0.000 0.519 426 S N 5.269 120.675 115.700 -0.490 0.000 2.501 426 S HA 0.849 5.323 4.470 0.008 0.000 0.301 426 S C -0.998 173.363 174.600 -0.398 0.000 1.096 426 S CA -0.603 57.365 58.200 -0.385 0.000 1.063 426 S CB 1.555 64.684 63.200 -0.120 0.000 1.042 426 S HN 0.729 nan 8.310 nan 0.000 0.494 427 V N 3.812 123.429 119.914 -0.495 0.000 2.638 427 V HA 0.489 4.613 4.120 0.008 0.000 0.306 427 V C -0.528 175.392 176.094 -0.290 0.000 1.052 427 V CA -0.620 61.465 62.300 -0.357 0.000 0.885 427 V CB 1.781 33.389 31.823 -0.358 0.000 0.999 427 V HN 0.987 nan 8.190 nan 0.000 0.424 428 M N 5.093 124.620 119.600 -0.121 0.000 2.294 428 M HA 0.607 5.092 4.480 0.008 0.000 0.335 428 M C -0.944 175.363 176.300 0.011 0.000 1.079 428 M CA -0.390 54.909 55.300 -0.001 0.000 0.982 428 M CB 1.697 34.340 32.600 0.071 0.000 1.651 428 M HN 0.797 nan 8.290 nan 0.000 0.437 429 H N 2.246 121.280 119.070 -0.061 0.000 3.079 429 H HA 0.116 4.677 4.556 0.008 0.000 0.356 429 H C -0.218 175.111 175.328 0.001 0.000 1.221 429 H CA -0.215 55.790 56.048 -0.072 0.000 1.185 429 H CB 1.836 31.524 29.762 -0.123 0.000 1.882 429 H HN 0.939 nan 8.280 nan 0.000 0.543 430 E N 2.037 121.973 120.200 -0.439 0.000 2.265 430 E HA -0.057 4.298 4.350 0.008 0.000 0.196 430 E C 1.007 177.724 176.600 0.195 0.000 0.996 430 E CA 1.068 57.342 56.400 -0.210 0.000 0.832 430 E CB 0.120 29.657 29.700 -0.272 0.000 0.756 430 E HN 0.441 nan 8.360 nan 0.000 0.491 431 A N 1.188 124.239 122.820 0.385 0.000 2.208 431 A HA 0.201 4.526 4.320 0.008 0.000 0.209 431 A C 1.103 178.860 177.584 0.289 0.000 1.161 431 A CA -0.146 52.114 52.037 0.372 0.000 0.782 431 A CB -0.178 19.073 19.000 0.418 0.000 0.816 431 A HN 0.152 nan 8.150 nan 0.000 0.477 432 L N 0.228 121.630 121.223 0.298 0.000 2.395 432 L HA 0.162 4.507 4.340 0.008 0.000 0.269 432 L C 0.929 177.918 176.870 0.197 0.000 1.133 432 L CA -0.649 54.312 54.840 0.201 0.000 0.812 432 L CB 0.458 42.602 42.059 0.142 0.000 1.125 432 L HN 0.425 nan 8.230 nan 0.000 0.452 433 H N 4.123 123.228 119.070 0.058 0.000 3.034 433 H HA -0.082 4.479 4.556 0.008 0.000 0.324 433 H C 0.410 175.735 175.328 -0.006 0.000 1.015 433 H CA 0.808 56.862 56.048 0.010 0.000 1.429 433 H CB 0.264 30.031 29.762 0.009 0.000 1.429 433 H HN 0.755 nan 8.280 nan 0.000 0.585 434 N N 3.234 121.642 118.700 -0.487 0.000 2.713 434 N HA -0.268 4.477 4.740 0.008 0.000 0.251 434 N C -0.435 174.969 175.510 -0.177 0.000 1.117 434 N CA 0.913 53.693 53.050 -0.450 0.000 0.770 434 N CB -1.322 36.891 38.487 -0.458 0.000 1.137 434 N HN 0.911 nan 8.380 nan 0.000 0.566 435 H N -3.951 115.127 119.070 0.014 0.000 2.921 435 H HA -0.255 4.305 4.556 0.008 0.000 0.281 435 H C -0.564 174.831 175.328 0.111 0.000 1.165 435 H CA 1.304 57.387 56.048 0.058 0.000 1.151 435 H CB -1.295 28.487 29.762 0.034 0.000 1.311 435 H HN 0.593 nan 8.280 nan 0.000 0.361 436 Y N -0.311 120.011 120.300 0.036 0.000 2.513 436 Y HA 0.530 5.085 4.550 0.007 0.000 0.340 436 Y C -0.642 175.242 175.900 -0.027 0.000 1.055 436 Y CA -0.187 57.908 58.100 -0.010 0.000 1.020 436 Y CB 2.412 40.849 38.460 -0.039 0.000 1.301 436 Y HN 0.122 nan 8.280 nan 0.000 0.453 437 T N 4.577 118.685 114.554 -0.743 0.000 2.821 437 T HA 0.571 4.926 4.350 0.008 0.000 0.306 437 T C -2.003 172.216 174.700 -0.801 0.000 1.313 437 T CA -0.567 61.203 62.100 -0.550 0.000 1.012 437 T CB 1.665 70.376 68.868 -0.262 0.000 1.298 437 T HN 0.828 nan 8.240 nan 0.000 0.502 438 Q N 1.454 121.005 119.800 -0.415 0.000 2.462 438 Q HA 0.759 5.103 4.340 0.008 0.000 0.285 438 Q C -1.926 173.964 176.000 -0.184 0.000 1.035 438 Q CA -1.231 54.380 55.803 -0.320 0.000 0.799 438 Q CB 1.963 30.599 28.738 -0.170 0.000 1.452 438 Q HN 0.254 nan 8.270 nan 0.000 0.404 439 K N 1.072 121.367 120.400 -0.175 0.000 2.468 439 K HA 0.555 4.880 4.320 0.008 0.000 0.252 439 K C -1.258 175.317 176.600 -0.041 0.000 0.932 439 K CA -0.643 55.584 56.287 -0.099 0.000 0.794 439 K CB 2.469 34.899 32.500 -0.117 0.000 1.241 439 K HN 0.759 nan 8.250 nan 0.000 0.428 440 S N 1.406 117.125 115.700 0.033 0.000 2.690 440 S HA 0.662 5.136 4.470 0.008 0.000 0.291 440 S C -0.533 174.176 174.600 0.182 0.000 1.138 440 S CA -0.692 57.574 58.200 0.110 0.000 1.013 440 S CB 1.108 64.362 63.200 0.089 0.000 1.053 440 S HN 0.550 nan 8.310 nan 0.000 0.539 441 I N 1.658 122.408 120.570 0.300 0.000 2.644 441 I HA 0.617 4.792 4.170 0.008 0.000 0.291 441 I C -0.957 175.450 176.117 0.483 0.000 1.180 441 I CA 0.265 61.802 61.300 0.396 0.000 1.040 441 I CB 1.718 40.002 38.000 0.473 0.000 1.255 441 I HN 0.768 nan 8.210 nan 0.000 0.422 442 S N 5.830 121.726 115.700 0.328 0.000 2.588 442 S HA 0.503 4.978 4.470 0.008 0.000 0.269 442 S C 0.517 174.913 174.600 -0.339 0.000 1.157 442 S CA -0.811 57.388 58.200 -0.003 0.000 0.824 442 S CB 1.701 64.873 63.200 -0.046 0.000 1.126 442 S HN 0.822 nan 8.310 nan 0.000 0.464 443 R N 0.589 120.542 120.500 -0.912 0.000 2.081 443 R HA -0.010 4.334 4.340 0.008 0.000 0.235 443 R C 1.212 177.368 176.300 -0.241 0.000 1.131 443 R CA 1.702 57.355 56.100 -0.746 0.000 0.960 443 R CB -0.487 29.269 30.300 -0.907 0.000 0.856 443 R HN 0.711 nan 8.270 nan 0.000 0.436 444 S N 0.000 115.584 115.700 -0.193 0.000 2.498 444 S HA 0.000 4.475 4.470 0.008 0.000 0.327 444 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 444 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517