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 3o0a_1_B DATA FIRST_RESID 228 DATA SEQUENCE EGALIRFYVE IEEPEKFLNc VPEELKETLL KEKRIYIDVF TTRPDTVFGA DATA SEQUENCE TFVVLAPEHP LVPVLAcIGE RLGNACYSDV ENFVEKMKKM STRERTMEED DATA SEQUENCE KEGVFLGVYA TNPANGEKIP VWSANYVLYE YGTGAIMCVP AHDQRDWEFA DATA SEQUENCE KKYDLPIKVV VKPEGAWDFE KGAYEGKGTL VNSDGFDGLD SETAKRKITE DATA SEQUENCE WLQDRGLGEK KVSY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 228 E HA 0.000 nan 4.350 nan 0.000 0.291 228 E C 0.000 176.671 176.600 0.118 0.000 1.382 228 E CA 0.000 56.471 56.400 0.117 0.000 0.976 228 E CB 0.000 29.751 29.700 0.085 0.000 0.812 229 G N -0.490 108.390 108.800 0.134 0.000 2.815 229 G HA2 0.798 4.758 3.960 -0.000 0.000 0.305 229 G HA3 0.798 4.758 3.960 -0.000 0.000 0.305 229 G C -1.781 173.087 174.900 -0.052 0.000 1.277 229 G CA -0.051 45.007 45.100 -0.070 0.000 0.795 229 G HN 0.587 nan 8.290 nan 0.000 0.528 230 A N -0.940 121.740 122.820 -0.234 0.000 2.549 230 A HA 0.760 5.080 4.320 -0.000 0.000 0.297 230 A C -1.272 176.284 177.584 -0.048 0.000 1.061 230 A CA -0.517 51.476 52.037 -0.073 0.000 0.690 230 A CB 1.339 20.296 19.000 -0.072 0.000 1.287 230 A HN 0.699 nan 8.150 nan 0.000 0.402 231 L N 2.407 123.682 121.223 0.086 0.000 2.289 231 L HA 0.496 4.836 4.340 -0.000 0.000 0.285 231 L C -0.804 176.102 176.870 0.061 0.000 1.049 231 L CA -0.578 54.330 54.840 0.113 0.000 0.804 231 L CB 1.130 43.264 42.059 0.125 0.000 1.195 231 L HN 0.476 nan 8.230 nan 0.000 0.428 232 I N 3.501 124.128 120.570 0.095 0.000 2.465 232 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 232 I C -0.039 176.186 176.117 0.180 0.000 1.014 232 I CA -0.623 60.733 61.300 0.094 0.000 1.093 232 I CB 1.871 39.944 38.000 0.122 0.000 1.267 232 I HN 0.574 nan 8.210 nan 0.000 0.431 233 R N 5.467 126.034 120.500 0.112 0.000 2.408 233 R HA 0.402 4.742 4.340 -0.000 0.000 0.308 233 R C -0.706 175.771 176.300 0.296 0.000 1.210 233 R CA -0.386 55.858 56.100 0.240 0.000 1.115 233 R CB 0.183 30.568 30.300 0.142 0.000 1.127 233 R HN 0.224 nan 8.270 nan 0.000 0.523 234 F N 2.490 122.538 119.950 0.162 0.000 2.440 234 F HA 0.194 4.721 4.527 -0.000 0.000 0.323 234 F C 0.565 176.476 175.800 0.186 0.000 1.192 234 F CA 0.099 58.132 58.000 0.055 0.000 1.252 234 F CB 0.410 39.392 39.000 -0.028 0.000 1.214 234 F HN 0.341 nan 8.300 nan 0.000 0.578 235 Y N -2.291 118.094 120.300 0.141 0.000 2.581 235 Y HA 0.656 5.206 4.550 -0.000 0.000 0.337 235 Y C -1.694 174.180 175.900 -0.044 0.000 1.108 235 Y CA -1.841 56.223 58.100 -0.060 0.000 1.033 235 Y CB 0.357 38.580 38.460 -0.394 0.000 1.318 235 Y HN 0.228 nan 8.280 nan 0.000 0.459 236 V N 2.809 122.765 119.914 0.070 0.000 2.406 236 V HA 0.221 4.341 4.120 -0.000 0.000 0.272 236 V C -0.128 175.998 176.094 0.052 0.000 1.043 236 V CA -0.672 61.644 62.300 0.026 0.000 0.915 236 V CB 0.883 32.691 31.823 -0.026 0.000 0.988 236 V HN 0.793 nan 8.190 nan 0.000 0.466 237 E N 5.137 125.389 120.200 0.088 0.000 2.344 237 E HA 0.303 4.653 4.350 -0.000 0.000 0.270 237 E C -0.768 175.813 176.600 -0.031 0.000 1.021 237 E CA -0.216 56.224 56.400 0.066 0.000 0.887 237 E CB 0.955 30.714 29.700 0.099 0.000 0.997 237 E HN 0.397 nan 8.360 nan 0.000 0.429 238 I N 3.381 123.919 120.570 -0.054 0.000 2.420 238 I HA 0.068 4.238 4.170 -0.000 0.000 0.282 238 I C 0.975 177.088 176.117 -0.007 0.000 1.019 238 I CA -0.109 61.135 61.300 -0.094 0.000 1.130 238 I CB 1.116 39.039 38.000 -0.128 0.000 1.262 238 I HN 0.653 nan 8.210 nan 0.000 0.454 239 E N 3.850 124.061 120.200 0.019 0.000 2.150 239 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 239 E C -0.085 176.567 176.600 0.087 0.000 0.985 239 E CA 1.027 57.458 56.400 0.051 0.000 0.814 239 E CB 0.409 30.141 29.700 0.054 0.000 0.752 239 E HN 0.565 nan 8.360 nan 0.000 0.466 240 E N 0.151 120.448 120.200 0.161 0.000 3.037 240 E HA 0.102 4.452 4.350 -0.000 0.000 0.220 240 E C -2.176 174.577 176.600 0.254 0.000 1.142 240 E CA -1.511 54.998 56.400 0.181 0.000 0.888 240 E CB 1.339 31.146 29.700 0.178 0.000 1.329 240 E HN 0.035 nan 8.360 nan 0.000 0.409 241 P HA -0.196 nan 4.420 nan 0.000 0.216 241 P C 0.757 178.144 177.300 0.144 0.000 1.150 241 P CA 1.185 64.387 63.100 0.169 0.000 0.837 241 P CB 0.370 32.120 31.700 0.084 0.000 0.786 242 E N -0.105 120.140 120.200 0.075 0.000 2.204 242 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 242 E C 1.707 178.285 176.600 -0.038 0.000 0.990 242 E CA 1.067 57.479 56.400 0.020 0.000 0.821 242 E CB -0.719 28.982 29.700 0.002 0.000 0.750 242 E HN 0.313 nan 8.360 nan 0.000 0.477 243 K N -0.717 119.629 120.400 -0.089 0.000 2.366 243 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 243 K C 0.266 176.499 176.600 -0.611 0.000 1.044 243 K CA 0.581 56.638 56.287 -0.383 0.000 0.973 243 K CB 0.164 32.330 32.500 -0.557 0.000 0.767 243 K HN 0.148 nan 8.250 nan 0.000 0.475 244 F N -0.934 119.009 119.950 -0.012 0.000 2.729 244 F HA 0.120 4.647 4.527 -0.000 0.000 0.315 244 F C 1.100 176.892 175.800 -0.013 0.000 1.102 244 F CA -0.382 57.609 58.000 -0.015 0.000 1.204 244 F CB 0.299 39.293 39.000 -0.010 0.000 1.052 244 F HN -0.138 nan 8.300 nan 0.000 0.551 245 L N 1.793 123.073 121.223 0.094 0.000 2.046 245 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 245 L C 2.226 179.122 176.870 0.044 0.000 1.077 245 L CA 1.849 56.729 54.840 0.065 0.000 0.747 245 L CB -0.737 41.341 42.059 0.032 0.000 0.896 245 L HN 0.251 nan 8.230 nan 0.000 0.432 246 N N -2.230 116.480 118.700 0.016 0.000 2.521 246 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 246 N C 1.453 176.970 175.510 0.011 0.000 1.146 246 N CA 1.022 54.073 53.050 0.003 0.000 0.893 246 N CB -1.316 37.157 38.487 -0.024 0.000 0.975 246 N HN 0.294 nan 8.380 nan 0.000 0.451 247 c N 0.074 118.701 118.600 0.045 0.000 2.514 247 c HA 0.225 4.795 4.570 -0.000 0.000 0.271 247 c C 1.126 175.249 174.090 0.055 0.000 1.399 247 c CA -0.177 56.184 56.329 0.053 0.000 1.765 247 c CB -0.896 41.681 42.510 0.111 0.000 1.893 247 c HN 0.430 nan 8.230 nan 0.000 0.531 248 V N -0.907 119.040 119.914 0.056 0.000 2.667 248 V HA 0.632 4.752 4.120 -0.000 0.000 0.308 248 V C -2.676 173.445 176.094 0.044 0.000 1.048 248 V CA -2.297 60.036 62.300 0.055 0.000 0.928 248 V CB 1.136 32.995 31.823 0.060 0.000 1.004 248 V HN -0.046 nan 8.190 nan 0.000 0.444 249 P HA 0.183 nan 4.420 nan 0.000 0.272 249 P C 0.492 177.814 177.300 0.035 0.000 1.230 249 P CA 0.087 63.209 63.100 0.037 0.000 0.788 249 P CB 1.081 32.805 31.700 0.040 0.000 0.949 250 E N 1.628 121.845 120.200 0.028 0.000 2.114 250 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 250 E C 1.675 178.292 176.600 0.029 0.000 1.008 250 E CA 1.898 58.313 56.400 0.025 0.000 0.810 250 E CB -0.401 29.311 29.700 0.019 0.000 0.739 250 E HN 0.551 nan 8.360 nan 0.000 0.456 251 E N 0.097 120.316 120.200 0.031 0.000 2.409 251 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 251 E C 1.654 178.280 176.600 0.044 0.000 1.024 251 E CA 0.765 57.185 56.400 0.033 0.000 0.861 251 E CB -0.162 29.556 29.700 0.031 0.000 0.788 251 E HN 0.412 nan 8.360 nan 0.000 0.521 252 L N -0.047 121.206 121.223 0.051 0.000 2.616 252 L HA 0.187 4.527 4.340 -0.000 0.000 0.229 252 L C 2.196 179.099 176.870 0.056 0.000 1.110 252 L CA -0.090 54.789 54.840 0.064 0.000 0.884 252 L CB 0.105 42.209 42.059 0.074 0.000 1.115 252 L HN -0.062 nan 8.230 nan 0.000 0.481 253 K N 0.293 120.719 120.400 0.045 0.000 2.057 253 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 253 K C 1.858 178.480 176.600 0.037 0.000 1.049 253 K CA 1.000 57.311 56.287 0.040 0.000 0.931 253 K CB 0.105 32.625 32.500 0.032 0.000 0.714 253 K HN 0.147 nan 8.250 nan 0.000 0.440 254 E N 0.398 120.619 120.200 0.034 0.000 2.051 254 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 254 E C 2.113 178.735 176.600 0.036 0.000 0.991 254 E CA 1.392 57.810 56.400 0.030 0.000 0.799 254 E CB -0.384 29.331 29.700 0.025 0.000 0.748 254 E HN 0.252 nan 8.360 nan 0.000 0.449 255 T N 2.038 116.623 114.554 0.052 0.000 2.746 255 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 255 T C 1.898 176.623 174.700 0.042 0.000 1.039 255 T CA 1.070 63.212 62.100 0.071 0.000 1.142 255 T CB -0.296 68.651 68.868 0.132 0.000 0.866 255 T HN 0.043 nan 8.240 nan 0.000 0.444 256 L N 0.848 122.093 121.223 0.036 0.000 2.017 256 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 256 L C 2.105 178.987 176.870 0.019 0.000 1.073 256 L CA 1.665 56.517 54.840 0.020 0.000 0.745 256 L CB -0.696 41.386 42.059 0.037 0.000 0.894 256 L HN 0.243 nan 8.230 nan 0.000 0.432 257 L N -0.747 120.491 121.223 0.026 0.000 2.072 257 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 257 L C 2.652 179.530 176.870 0.014 0.000 1.079 257 L CA 1.427 56.281 54.840 0.023 0.000 0.752 257 L CB -0.578 41.495 42.059 0.023 0.000 0.906 257 L HN 0.290 nan 8.230 nan 0.000 0.436 258 K N 0.261 120.668 120.400 0.013 0.000 2.044 258 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 258 K C 1.651 178.249 176.600 -0.004 0.000 1.049 258 K CA 1.273 57.565 56.287 0.007 0.000 0.945 258 K CB 0.209 32.716 32.500 0.013 0.000 0.724 258 K HN 0.314 nan 8.250 nan 0.000 0.440 259 E N 0.087 120.281 120.200 -0.010 0.000 2.460 259 E HA 0.025 4.375 4.350 -0.000 0.000 0.200 259 E C -0.525 176.027 176.600 -0.080 0.000 1.011 259 E CA -0.022 56.352 56.400 -0.044 0.000 0.912 259 E CB 0.560 30.242 29.700 -0.030 0.000 0.953 259 E HN 0.174 nan 8.360 nan 0.000 0.494 260 K N 0.959 121.329 120.400 -0.050 0.000 3.035 260 K HA -0.220 4.100 4.320 -0.000 0.000 0.262 260 K C -0.431 176.112 176.600 -0.094 0.000 1.024 260 K CA 0.630 56.889 56.287 -0.046 0.000 0.748 260 K CB -1.169 31.316 32.500 -0.026 0.000 1.247 260 K HN 0.104 nan 8.250 nan 0.000 0.482 261 R N 0.152 120.564 120.500 -0.147 0.000 2.725 261 R HA 0.524 4.864 4.340 -0.000 0.000 0.277 261 R C -0.610 175.565 176.300 -0.208 0.000 0.987 261 R CA -1.074 54.869 56.100 -0.260 0.000 0.901 261 R CB 1.536 31.451 30.300 -0.643 0.000 1.207 261 R HN -0.035 nan 8.270 nan 0.000 0.463 262 I N 3.100 123.566 120.570 -0.173 0.000 2.410 262 I HA 0.255 4.424 4.170 -0.000 0.000 0.286 262 I C -0.641 175.438 176.117 -0.063 0.000 1.009 262 I CA -0.827 60.431 61.300 -0.070 0.000 1.111 262 I CB 0.993 38.983 38.000 -0.016 0.000 1.262 262 I HN 0.519 nan 8.210 nan 0.000 0.443 263 Y N 5.692 126.057 120.300 0.107 0.000 2.346 263 Y HA 0.278 4.828 4.550 -0.000 0.000 0.330 263 Y C 0.723 176.702 175.900 0.133 0.000 1.178 263 Y CA -0.093 58.095 58.100 0.146 0.000 1.331 263 Y CB 0.995 39.520 38.460 0.108 0.000 1.253 263 Y HN 0.278 nan 8.280 nan 0.000 0.529 264 I N 4.295 125.060 120.570 0.325 0.000 2.460 264 I HA 0.139 4.309 4.170 -0.000 0.000 0.277 264 I C -0.748 175.521 176.117 0.253 0.000 1.057 264 I CA -0.829 60.595 61.300 0.207 0.000 1.179 264 I CB 0.534 38.590 38.000 0.094 0.000 1.329 264 I HN 0.545 nan 8.210 nan 0.000 0.478 265 D N 5.356 125.893 120.400 0.227 0.000 2.351 265 D HA 0.301 4.940 4.640 -0.000 0.000 0.251 265 D C 0.151 176.548 176.300 0.161 0.000 1.137 265 D CA 0.231 54.350 54.000 0.197 0.000 0.879 265 D CB 2.203 43.088 40.800 0.141 0.000 1.181 265 D HN 0.324 nan 8.370 nan 0.000 0.448 266 V N 0.084 120.100 119.914 0.169 0.000 2.680 266 V HA 0.617 4.737 4.120 -0.000 0.000 0.309 266 V C -0.783 175.393 176.094 0.136 0.000 1.052 266 V CA -1.123 61.242 62.300 0.108 0.000 0.908 266 V CB 1.724 33.554 31.823 0.012 0.000 1.001 266 V HN 0.275 nan 8.190 nan 0.000 0.431 267 F N 3.405 123.330 119.950 -0.042 0.000 2.404 267 F HA 0.797 5.324 4.527 -0.000 0.000 0.339 267 F C 0.158 175.963 175.800 0.007 0.000 1.105 267 F CA 0.267 58.236 58.000 -0.053 0.000 1.087 267 F CB 1.673 40.563 39.000 -0.183 0.000 1.143 267 F HN 0.932 nan 8.300 nan 0.000 0.491 268 T N 2.926 116.969 114.554 -0.852 0.000 2.933 268 T HA 0.274 4.624 4.350 -0.000 0.000 0.305 268 T C 0.426 174.722 174.700 -0.674 0.000 1.092 268 T CA 0.019 61.797 62.100 -0.536 0.000 1.008 268 T CB 1.251 70.004 68.868 -0.192 0.000 1.102 268 T HN 0.760 nan 8.240 nan 0.000 0.469 269 T N 1.468 115.825 114.554 -0.329 0.000 3.107 269 T HA 0.275 4.625 4.350 -0.000 0.000 0.249 269 T C 0.699 175.340 174.700 -0.097 0.000 1.096 269 T CA -0.139 61.864 62.100 -0.162 0.000 1.012 269 T CB 0.028 68.907 68.868 0.018 0.000 0.977 269 T HN 0.359 nan 8.240 nan 0.000 0.527 270 R N 1.515 121.955 120.500 -0.101 0.000 2.886 270 R HA 0.278 4.618 4.340 -0.000 0.000 0.306 270 R C -2.249 174.019 176.300 -0.054 0.000 1.300 270 R CA -2.100 53.963 56.100 -0.062 0.000 1.441 270 R CB 0.723 31.000 30.300 -0.038 0.000 1.328 270 R HN 0.286 nan 8.270 nan 0.000 0.629 271 P HA -0.142 nan 4.420 nan 0.000 0.225 271 P C 0.557 177.838 177.300 -0.032 0.000 1.148 271 P CA 0.995 64.066 63.100 -0.047 0.000 0.779 271 P CB 0.251 31.916 31.700 -0.057 0.000 0.780 272 D N 0.056 120.432 120.400 -0.040 0.000 2.351 272 D HA -0.117 4.523 4.640 -0.000 0.000 0.216 272 D C 1.201 177.501 176.300 0.000 0.000 0.968 272 D CA 1.487 55.464 54.000 -0.039 0.000 0.899 272 D CB -1.218 39.550 40.800 -0.054 0.000 0.907 272 D HN 0.269 nan 8.370 nan 0.000 0.514 273 T N -3.170 111.393 114.554 0.016 0.000 3.092 273 T HA 0.173 4.523 4.350 -0.000 0.000 0.258 273 T C 1.670 176.447 174.700 0.128 0.000 1.031 273 T CA 0.087 62.222 62.100 0.059 0.000 0.925 273 T CB 0.111 69.005 68.868 0.042 0.000 1.036 273 T HN -0.019 nan 8.240 nan 0.000 0.544 274 V N 0.998 120.974 119.914 0.103 0.000 2.380 274 V HA -0.113 4.007 4.120 -0.000 0.000 0.251 274 V C 1.904 178.021 176.094 0.038 0.000 1.063 274 V CA 1.833 64.167 62.300 0.057 0.000 1.055 274 V CB -0.886 30.894 31.823 -0.071 0.000 0.657 274 V HN 0.610 nan 8.190 nan 0.000 0.455 275 F N 1.050 121.041 119.950 0.069 0.000 2.408 275 F HA 0.062 4.589 4.527 0.000 0.000 0.300 275 F C 2.150 178.009 175.800 0.099 0.000 1.090 275 F CA 1.243 59.295 58.000 0.086 0.000 1.427 275 F CB -0.678 38.365 39.000 0.072 0.000 1.070 275 F HN 0.313 nan 8.300 nan 0.000 0.549 276 G N -0.606 108.349 108.800 0.259 0.000 3.189 276 G HA2 0.330 4.290 3.960 -0.000 0.000 0.225 276 G HA3 0.330 4.290 3.960 -0.000 0.000 0.225 276 G C 0.416 175.408 174.900 0.152 0.000 1.159 276 G CA 0.215 45.441 45.100 0.210 0.000 0.763 276 G HN 0.311 nan 8.290 nan 0.000 0.549 277 A N 1.009 123.914 122.820 0.141 0.000 2.444 277 A HA 0.499 4.819 4.320 -0.000 0.000 0.273 277 A C 1.389 179.040 177.584 0.112 0.000 1.136 277 A CA 0.609 52.696 52.037 0.083 0.000 0.799 277 A CB 0.177 19.277 19.000 0.167 0.000 1.081 277 A HN 0.381 nan 8.150 nan 0.000 0.509 278 T N -0.557 114.049 114.554 0.087 0.000 3.044 278 T HA 0.508 4.858 4.350 -0.000 0.000 0.260 278 T C 0.011 174.953 174.700 0.403 0.000 1.019 278 T CA 0.374 62.615 62.100 0.235 0.000 0.921 278 T CB -0.608 68.423 68.868 0.272 0.000 1.053 278 T HN 1.201 nan 8.240 nan 0.000 0.533 279 F N -1.175 118.808 119.950 0.055 0.000 2.858 279 F HA 0.780 5.307 4.527 -0.000 0.000 0.319 279 F C -2.137 173.633 175.800 -0.051 0.000 1.166 279 F CA -1.894 56.135 58.000 0.048 0.000 0.899 279 F CB 1.015 40.045 39.000 0.051 0.000 1.332 279 F HN -0.183 nan 8.300 nan 0.000 0.461 280 V N 1.747 121.707 119.914 0.077 0.000 2.656 280 V HA 0.759 4.879 4.120 -0.000 0.000 0.307 280 V C -1.054 175.043 176.094 0.006 0.000 1.051 280 V CA -0.853 61.346 62.300 -0.168 0.000 0.893 280 V CB 1.875 33.557 31.823 -0.234 0.000 0.999 280 V HN 0.780 nan 8.190 nan 0.000 0.426 281 V N 5.508 125.344 119.914 -0.130 0.000 2.487 281 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 281 V C -0.730 175.272 176.094 -0.154 0.000 1.028 281 V CA -0.611 61.625 62.300 -0.107 0.000 0.860 281 V CB 1.761 33.425 31.823 -0.265 0.000 0.991 281 V HN 0.571 nan 8.190 nan 0.000 0.427 282 L N 3.914 125.071 121.223 -0.110 0.000 2.307 282 L HA 0.722 5.062 4.340 -0.000 0.000 0.282 282 L C 0.808 177.672 176.870 -0.011 0.000 1.051 282 L CA 0.041 54.813 54.840 -0.112 0.000 0.804 282 L CB 1.342 43.288 42.059 -0.188 0.000 1.197 282 L HN 0.792 nan 8.230 nan 0.000 0.431 283 A N 4.898 127.762 122.820 0.073 0.000 2.520 283 A HA 0.294 4.614 4.320 -0.000 0.000 0.235 283 A C -1.505 176.136 177.584 0.095 0.000 1.065 283 A CA -0.505 51.593 52.037 0.101 0.000 0.764 283 A CB -0.455 18.666 19.000 0.203 0.000 1.002 283 A HN 0.746 nan 8.150 nan 0.000 0.502 284 P HA -0.127 nan 4.420 nan 0.000 0.218 284 P C 0.561 177.832 177.300 -0.048 0.000 1.148 284 P CA 1.529 64.664 63.100 0.058 0.000 0.822 284 P CB 0.166 31.810 31.700 -0.093 0.000 0.784 285 E N -2.797 117.319 120.200 -0.141 0.000 2.489 285 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 285 E C 0.732 176.992 176.600 -0.567 0.000 1.057 285 E CA 0.006 56.208 56.400 -0.331 0.000 0.866 285 E CB -0.692 28.769 29.700 -0.398 0.000 0.916 285 E HN 0.356 nan 8.360 nan 0.000 0.500 286 H N 2.029 120.831 119.070 -0.447 0.000 2.964 286 H HA -0.009 4.547 4.556 -0.000 0.000 0.328 286 H C -1.482 173.738 175.328 -0.180 0.000 1.030 286 H CA -1.474 54.382 56.048 -0.321 0.000 1.445 286 H CB 1.116 30.869 29.762 -0.015 0.000 1.449 286 H HN -0.036 nan 8.280 nan 0.000 0.581 287 P HA -0.151 nan 4.420 nan 0.000 0.218 287 P C 1.548 178.943 177.300 0.158 0.000 1.146 287 P CA 0.932 64.046 63.100 0.024 0.000 0.813 287 P CB 0.348 32.040 31.700 -0.013 0.000 0.778 288 L N -1.264 120.185 121.223 0.376 0.000 2.554 288 L HA -0.031 4.308 4.340 -0.000 0.000 0.226 288 L C 2.516 179.431 176.870 0.074 0.000 1.137 288 L CA 0.224 55.179 54.840 0.192 0.000 0.863 288 L CB -0.492 41.652 42.059 0.142 0.000 0.985 288 L HN -0.165 nan 8.230 nan 0.000 0.451 289 V N 1.217 121.174 119.914 0.072 0.000 2.233 289 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 289 V C -0.063 176.034 176.094 0.005 0.000 1.050 289 V CA 2.170 64.474 62.300 0.006 0.000 1.010 289 V CB -1.582 30.250 31.823 0.015 0.000 0.637 289 V HN 0.382 nan 8.190 nan 0.000 0.444 290 P HA -0.066 nan 4.420 nan 0.000 0.220 290 P C 1.871 179.281 177.300 0.183 0.000 1.148 290 P CA 1.200 64.373 63.100 0.121 0.000 0.803 290 P CB -0.041 31.743 31.700 0.139 0.000 0.782 291 V N 0.542 120.519 119.914 0.105 0.000 2.270 291 V HA -0.207 3.912 4.120 -0.000 0.000 0.245 291 V C 2.775 178.903 176.094 0.056 0.000 1.043 291 V CA 1.612 63.962 62.300 0.083 0.000 1.014 291 V CB -1.211 30.654 31.823 0.070 0.000 0.645 291 V HN 0.012 nan 8.190 nan 0.000 0.447 292 L N -0.001 121.230 121.223 0.014 0.000 2.093 292 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 292 L C 2.724 179.558 176.870 -0.060 0.000 1.085 292 L CA 1.366 56.177 54.840 -0.049 0.000 0.755 292 L CB -0.838 41.165 42.059 -0.095 0.000 0.904 292 L HN 0.368 nan 8.230 nan 0.000 0.435 293 A N -0.649 122.163 122.820 -0.013 0.000 1.933 293 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 293 A C 2.516 180.226 177.584 0.210 0.000 1.175 293 A CA 1.793 53.850 52.037 0.032 0.000 0.628 293 A CB -1.254 17.734 19.000 -0.020 0.000 0.814 293 A HN 0.575 nan 8.150 nan 0.000 0.444 294 c N -0.154 118.590 118.600 0.240 0.000 2.413 294 c HA -0.125 4.445 4.570 -0.000 0.000 0.276 294 c C 2.519 176.659 174.090 0.084 0.000 1.236 294 c CA 1.237 57.606 56.329 0.067 0.000 1.735 294 c CB -1.174 41.344 42.510 0.014 0.000 2.031 294 c HN 0.572 nan 8.230 nan 0.000 0.474 295 I N 1.353 121.971 120.570 0.080 0.000 2.202 295 I HA -0.047 4.123 4.170 -0.000 0.000 0.242 295 I C 2.837 178.976 176.117 0.038 0.000 1.091 295 I CA 2.019 63.366 61.300 0.078 0.000 1.368 295 I CB -2.149 35.772 38.000 -0.131 0.000 1.058 295 I HN 0.513 nan 8.210 nan 0.000 0.410 296 G N 0.589 109.354 108.800 -0.058 0.000 2.422 296 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 296 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 296 G C 1.598 176.474 174.900 -0.040 0.000 1.146 296 G CA 0.859 45.886 45.100 -0.122 0.000 0.769 296 G HN 0.524 nan 8.290 nan 0.000 0.547 297 E N 0.208 120.417 120.200 0.015 0.000 2.038 297 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 297 E C 2.492 179.123 176.600 0.053 0.000 1.000 297 E CA 1.025 57.449 56.400 0.040 0.000 0.803 297 E CB -0.204 29.531 29.700 0.059 0.000 0.750 297 E HN 0.408 nan 8.360 nan 0.000 0.448 298 R N -0.100 120.459 120.500 0.099 0.000 2.148 298 R HA -0.023 4.317 4.340 -0.000 0.000 0.227 298 R C 2.341 178.747 176.300 0.177 0.000 1.103 298 R CA 0.792 56.968 56.100 0.126 0.000 0.983 298 R CB -0.023 30.388 30.300 0.186 0.000 0.874 298 R HN 0.288 nan 8.270 nan 0.000 0.451 299 L N -1.045 120.296 121.223 0.197 0.000 2.492 299 L HA 0.141 4.481 4.340 -0.000 0.000 0.223 299 L C 1.191 178.119 176.870 0.097 0.000 1.132 299 L CA 0.643 55.579 54.840 0.160 0.000 0.850 299 L CB 0.183 42.312 42.059 0.116 0.000 0.966 299 L HN 0.518 nan 8.230 nan 0.000 0.454 300 G N 0.145 108.986 108.800 0.068 0.000 2.136 300 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 300 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 300 G C 0.507 175.438 174.900 0.052 0.000 0.989 300 G CA 0.386 45.517 45.100 0.052 0.000 0.682 300 G HN 0.388 nan 8.290 nan 0.000 0.522 301 N N 0.197 118.918 118.700 0.036 0.000 2.254 301 N HA 0.503 5.243 4.740 -0.000 0.000 0.190 301 N C 0.753 176.230 175.510 -0.055 0.000 1.107 301 N CA 1.007 54.088 53.050 0.051 0.000 0.869 301 N CB 0.837 39.379 38.487 0.092 0.000 0.983 301 N HN 1.118 nan 8.380 nan 0.000 0.487 302 A N -0.414 122.342 122.820 -0.107 0.000 2.587 302 A HA 0.516 4.836 4.320 -0.000 0.000 0.293 302 A C -1.079 176.466 177.584 -0.064 0.000 1.087 302 A CA -0.616 51.323 52.037 -0.163 0.000 0.692 302 A CB 1.248 20.048 19.000 -0.334 0.000 1.291 302 A HN 0.167 nan 8.150 nan 0.000 0.407 303 C N 2.019 121.281 119.300 -0.064 0.000 2.225 303 C HA 0.512 4.972 4.460 -0.000 0.000 0.328 303 C C 1.283 176.271 174.990 -0.004 0.000 1.187 303 C CA -0.432 58.580 59.018 -0.010 0.000 1.665 303 C CB -1.606 26.125 27.740 -0.015 0.000 2.253 303 C HN 0.908 nan 8.230 nan 0.000 0.497 304 Y N 4.397 124.664 120.300 -0.054 0.000 2.165 304 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 304 Y C 2.518 178.403 175.900 -0.025 0.000 1.155 304 Y CA 2.734 60.806 58.100 -0.047 0.000 1.164 304 Y CB 0.055 38.496 38.460 -0.032 0.000 0.978 304 Y HN 0.791 nan 8.280 nan 0.000 0.513 305 S N -0.846 114.884 115.700 0.049 0.000 2.402 305 S HA -0.174 4.295 4.470 -0.000 0.000 0.229 305 S C 1.631 176.196 174.600 -0.059 0.000 1.021 305 S CA 1.353 59.551 58.200 -0.003 0.000 0.974 305 S CB -0.459 62.775 63.200 0.057 0.000 0.800 305 S HN 0.457 nan 8.310 nan 0.000 0.484 306 D N 1.586 121.955 120.400 -0.052 0.000 2.144 306 D HA -0.007 4.633 4.640 -0.000 0.000 0.200 306 D C 2.099 178.369 176.300 -0.049 0.000 0.978 306 D CA 0.865 54.843 54.000 -0.036 0.000 0.833 306 D CB -0.469 40.308 40.800 -0.038 0.000 0.961 306 D HN 0.334 nan 8.370 nan 0.000 0.470 307 V N 1.072 120.896 119.914 -0.150 0.000 2.307 307 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 307 V C 2.333 178.356 176.094 -0.119 0.000 1.045 307 V CA 1.510 63.716 62.300 -0.156 0.000 1.024 307 V CB -0.408 31.239 31.823 -0.294 0.000 0.651 307 V HN 0.185 nan 8.190 nan 0.000 0.449 308 E N 0.321 120.355 120.200 -0.278 0.000 2.085 308 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 308 E C 2.134 178.693 176.600 -0.068 0.000 0.994 308 E CA 1.511 57.788 56.400 -0.206 0.000 0.801 308 E CB -0.203 29.367 29.700 -0.217 0.000 0.743 308 E HN 0.569 nan 8.360 nan 0.000 0.453 309 N N 0.380 119.064 118.700 -0.027 0.000 2.120 309 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 309 N C 1.553 177.093 175.510 0.049 0.000 1.024 309 N CA 0.786 53.845 53.050 0.015 0.000 0.852 309 N CB -0.479 38.029 38.487 0.034 0.000 1.003 309 N HN 0.139 nan 8.380 nan 0.000 0.424 310 F N 1.640 121.561 119.950 -0.049 0.000 2.102 310 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 310 F C 2.078 177.864 175.800 -0.024 0.000 1.105 310 F CA 0.950 58.938 58.000 -0.021 0.000 1.239 310 F CB -0.418 38.571 39.000 -0.019 0.000 0.991 310 F HN -0.206 nan 8.300 nan 0.000 0.474 311 V N 0.761 120.620 119.914 -0.091 0.000 2.343 311 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 311 V C 2.469 178.445 176.094 -0.197 0.000 1.051 311 V CA 2.290 64.480 62.300 -0.182 0.000 1.036 311 V CB -0.807 30.978 31.823 -0.064 0.000 0.654 311 V HN 0.475 nan 8.190 nan 0.000 0.451 312 E N 0.383 120.508 120.200 -0.126 0.000 2.077 312 E HA -0.299 4.050 4.350 -0.000 0.000 0.193 312 E C 2.346 178.877 176.600 -0.115 0.000 0.989 312 E CA 1.734 58.077 56.400 -0.096 0.000 0.800 312 E CB -0.101 29.567 29.700 -0.054 0.000 0.746 312 E HN 0.577 nan 8.360 nan 0.000 0.452 313 K N -0.227 120.089 120.400 -0.141 0.000 2.026 313 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 313 K C 2.251 178.742 176.600 -0.181 0.000 1.048 313 K CA 1.549 57.757 56.287 -0.132 0.000 0.929 313 K CB -0.015 32.420 32.500 -0.108 0.000 0.713 313 K HN 0.154 nan 8.250 nan 0.000 0.439 314 M N 0.986 120.389 119.600 -0.328 0.000 2.159 314 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 314 M C 1.832 178.032 176.300 -0.166 0.000 1.063 314 M CA 1.598 56.719 55.300 -0.299 0.000 1.110 314 M CB -0.617 31.684 32.600 -0.498 0.000 1.374 314 M HN 0.109 nan 8.290 nan 0.000 0.411 315 K N 0.217 120.525 120.400 -0.153 0.000 2.283 315 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 315 K C 1.836 178.399 176.600 -0.063 0.000 1.048 315 K CA 0.849 57.079 56.287 -0.095 0.000 0.948 315 K CB 0.005 32.451 32.500 -0.090 0.000 0.742 315 K HN 0.358 nan 8.250 nan 0.000 0.458 316 K N -0.074 120.287 120.400 -0.064 0.000 2.366 316 K HA 0.049 4.369 4.320 -0.000 0.000 0.198 316 K C 0.572 177.155 176.600 -0.028 0.000 1.044 316 K CA 0.465 56.728 56.287 -0.040 0.000 0.973 316 K CB 0.153 32.631 32.500 -0.037 0.000 0.767 316 K HN 0.091 nan 8.250 nan 0.000 0.475 317 M N 0.954 120.534 119.600 -0.034 0.000 2.367 317 M HA 0.076 4.556 4.480 -0.000 0.000 0.339 317 M C 0.292 176.589 176.300 -0.005 0.000 1.177 317 M CA -0.534 54.756 55.300 -0.016 0.000 1.068 317 M CB 1.808 34.399 32.600 -0.016 0.000 1.602 317 M HN -0.038 nan 8.290 nan 0.000 0.457 318 S N 0.826 116.530 115.700 0.007 0.000 2.624 318 S HA 0.206 4.676 4.470 -0.000 0.000 0.263 318 S C 0.931 175.546 174.600 0.024 0.000 1.287 318 S CA -0.522 57.687 58.200 0.015 0.000 0.990 318 S CB 0.822 64.032 63.200 0.017 0.000 0.950 318 S HN 0.738 nan 8.310 nan 0.000 0.561 319 T N 1.030 115.602 114.554 0.031 0.000 2.684 319 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 319 T C 1.912 176.638 174.700 0.043 0.000 1.036 319 T CA 1.779 63.903 62.100 0.041 0.000 1.148 319 T CB -0.459 68.435 68.868 0.044 0.000 0.863 319 T HN 0.705 nan 8.240 nan 0.000 0.436 320 R N 1.060 121.582 120.500 0.037 0.000 2.083 320 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 320 R C 2.268 178.592 176.300 0.039 0.000 1.137 320 R CA 1.863 57.985 56.100 0.037 0.000 0.951 320 R CB -0.167 30.151 30.300 0.030 0.000 0.851 320 R HN 0.492 nan 8.270 nan 0.000 0.434 321 E N -0.294 119.926 120.200 0.034 0.000 2.110 321 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 321 E C 2.266 178.894 176.600 0.046 0.000 0.988 321 E CA 1.261 57.682 56.400 0.034 0.000 0.804 321 E CB 0.016 29.730 29.700 0.024 0.000 0.745 321 E HN 0.355 nan 8.360 nan 0.000 0.458 322 R N -0.091 120.439 120.500 0.049 0.000 2.090 322 R HA -0.034 4.306 4.340 -0.000 0.000 0.228 322 R C 2.306 178.661 176.300 0.092 0.000 1.110 322 R CA 1.486 57.628 56.100 0.070 0.000 0.973 322 R CB -0.131 30.205 30.300 0.060 0.000 0.869 322 R HN 0.104 nan 8.270 nan 0.000 0.440 323 T N 0.784 115.384 114.554 0.077 0.000 2.857 323 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 323 T C 1.632 176.377 174.700 0.075 0.000 1.048 323 T CA 0.948 63.097 62.100 0.081 0.000 1.139 323 T CB 0.022 68.928 68.868 0.064 0.000 0.874 323 T HN 0.140 nan 8.240 nan 0.000 0.455 324 M N 0.739 120.376 119.600 0.062 0.000 2.595 324 M HA 0.080 4.560 4.480 -0.000 0.000 0.248 324 M C -0.395 175.938 176.300 0.056 0.000 1.119 324 M CA 0.435 55.766 55.300 0.052 0.000 1.079 324 M CB 0.347 32.972 32.600 0.042 0.000 1.472 324 M HN -0.111 nan 8.290 nan 0.000 0.501 325 E N 1.747 121.989 120.200 0.071 0.000 2.217 325 E HA -0.002 4.348 4.350 -0.000 0.000 0.279 325 E C 0.718 177.366 176.600 0.080 0.000 1.068 325 E CA 0.055 56.501 56.400 0.076 0.000 0.882 325 E CB 0.464 30.220 29.700 0.093 0.000 1.039 325 E HN 0.312 nan 8.360 nan 0.000 0.418 326 E N 1.677 121.913 120.200 0.061 0.000 2.077 326 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 326 E C -0.204 176.431 176.600 0.059 0.000 0.989 326 E CA 0.909 57.340 56.400 0.052 0.000 0.800 326 E CB 0.033 29.755 29.700 0.036 0.000 0.746 326 E HN 0.433 nan 8.360 nan 0.000 0.452 327 D N 2.566 123.003 120.400 0.062 0.000 2.383 327 D HA 0.067 4.707 4.640 -0.000 0.000 0.252 327 D C 0.353 176.728 176.300 0.125 0.000 1.166 327 D CA 0.211 54.248 54.000 0.061 0.000 0.879 327 D CB 0.795 41.624 40.800 0.048 0.000 1.164 327 D HN -0.175 nan 8.370 nan 0.000 0.462 328 K N 1.830 122.308 120.400 0.130 0.000 2.355 328 K HA 0.133 4.453 4.320 -0.000 0.000 0.270 328 K C 0.319 177.153 176.600 0.390 0.000 1.003 328 K CA 0.104 56.571 56.287 0.299 0.000 0.957 328 K CB 0.991 33.689 32.500 0.329 0.000 0.939 328 K HN 0.535 nan 8.250 nan 0.000 0.482 329 E N 0.352 120.896 120.200 0.574 0.000 2.287 329 E HA 0.505 4.855 4.350 -0.000 0.000 0.274 329 E C -1.091 175.879 176.600 0.616 0.000 0.896 329 E CA -0.578 56.167 56.400 0.574 0.000 0.788 329 E CB 1.430 31.411 29.700 0.468 0.000 1.244 329 E HN 0.716 nan 8.360 nan 0.000 0.408 330 G N 1.257 110.275 108.800 0.364 0.000 2.682 330 G HA2 0.629 4.589 3.960 -0.000 0.000 0.290 330 G HA3 0.629 4.589 3.960 -0.000 0.000 0.290 330 G C -1.134 173.588 174.900 -0.296 0.000 1.425 330 G CA -0.253 44.835 45.100 -0.019 0.000 0.807 330 G HN 0.702 nan 8.290 nan 0.000 0.482 331 V N -2.317 117.334 119.914 -0.439 0.000 2.841 331 V HA 0.795 4.915 4.120 -0.000 0.000 0.310 331 V C -0.952 174.750 176.094 -0.653 0.000 1.090 331 V CA -1.238 60.761 62.300 -0.502 0.000 0.930 331 V CB 1.672 33.155 31.823 -0.567 0.000 1.014 331 V HN 0.882 nan 8.190 nan 0.000 0.425 332 F N 4.027 123.166 119.950 -1.352 0.000 2.456 332 F HA 0.552 5.079 4.527 -0.000 0.000 0.358 332 F C 0.855 176.200 175.800 -0.758 0.000 1.095 332 F CA -1.242 55.823 58.000 -1.558 0.000 1.216 332 F CB 1.078 39.133 39.000 -1.576 0.000 1.125 332 F HN 0.571 nan 8.300 nan 0.000 0.549 333 L N 5.303 125.911 121.223 -1.026 0.000 2.558 333 L HA 0.175 4.515 4.340 -0.000 0.000 0.225 333 L C 1.667 177.942 176.870 -0.991 0.000 1.128 333 L CA 0.670 55.041 54.840 -0.781 0.000 0.868 333 L CB -0.818 40.976 42.059 -0.441 0.000 1.006 333 L HN 1.026 nan 8.230 nan 0.000 0.454 334 G N 0.884 108.479 108.800 -2.008 0.000 2.157 334 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.248 334 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.248 334 G C 0.205 174.688 174.900 -0.695 0.000 0.979 334 G CA 0.187 44.448 45.100 -1.398 0.000 0.650 334 G HN 0.277 nan 8.290 nan 0.000 0.529 335 V N -3.218 116.298 119.914 -0.663 0.000 3.046 335 V HA 0.922 5.042 4.120 -0.000 0.000 0.316 335 V C -0.561 175.376 176.094 -0.262 0.000 1.104 335 V CA -2.182 59.965 62.300 -0.255 0.000 1.006 335 V CB 1.815 33.528 31.823 -0.183 0.000 1.058 335 V HN 0.373 nan 8.190 nan 0.000 0.440 336 Y N 1.297 121.630 120.300 0.055 0.000 2.331 336 Y HA 0.808 5.357 4.550 -0.000 0.000 0.334 336 Y C 0.634 176.557 175.900 0.039 0.000 0.960 336 Y CA -0.113 58.049 58.100 0.102 0.000 1.130 336 Y CB 1.791 40.313 38.460 0.103 0.000 1.164 336 Y HN 1.081 nan 8.280 nan 0.000 0.458 337 A N 1.999 124.913 122.820 0.157 0.000 2.322 337 A HA 0.568 4.888 4.320 -0.000 0.000 0.269 337 A C 0.003 177.611 177.584 0.040 0.000 1.094 337 A CA -0.463 51.622 52.037 0.081 0.000 0.807 337 A CB 0.184 19.257 19.000 0.121 0.000 1.047 337 A HN 0.678 nan 8.150 nan 0.000 0.487 338 T N 2.722 117.156 114.554 -0.199 0.000 2.771 338 T HA 0.156 4.506 4.350 -0.000 0.000 0.291 338 T C 0.408 174.879 174.700 -0.382 0.000 0.954 338 T CA -0.376 61.523 62.100 -0.335 0.000 1.045 338 T CB 0.124 68.628 68.868 -0.606 0.000 0.917 338 T HN 0.655 nan 8.240 nan 0.000 0.484 339 N N 5.084 123.675 118.700 -0.182 0.000 2.431 339 N HA 0.057 4.797 4.740 -0.000 0.000 0.265 339 N C -1.366 173.872 175.510 -0.455 0.000 1.184 339 N CA -1.990 50.877 53.050 -0.305 0.000 0.943 339 N CB 1.297 39.751 38.487 -0.055 0.000 1.080 339 N HN 0.264 nan 8.380 nan 0.000 0.477 340 P HA -0.039 nan 4.420 nan 0.000 0.226 340 P C 0.604 177.720 177.300 -0.306 0.000 1.153 340 P CA 0.642 63.505 63.100 -0.395 0.000 0.777 340 P CB 0.306 31.767 31.700 -0.398 0.000 0.794 341 A N 1.414 124.005 122.820 -0.381 0.000 1.903 341 A HA -0.091 4.229 4.320 -0.000 0.000 0.213 341 A C 1.757 179.280 177.584 -0.102 0.000 1.185 341 A CA 1.593 53.424 52.037 -0.343 0.000 0.628 341 A CB -0.871 17.445 19.000 -1.140 0.000 0.830 341 A HN 0.350 nan 8.150 nan 0.000 0.446 342 N N -3.148 115.483 118.700 -0.115 0.000 2.159 342 N HA 0.278 5.018 4.740 -0.000 0.000 0.217 342 N C 0.912 176.479 175.510 0.096 0.000 1.223 342 N CA 0.999 54.132 53.050 0.138 0.000 0.896 342 N CB 0.097 38.731 38.487 0.244 0.000 1.064 342 N HN 0.714 nan 8.380 nan 0.000 0.518 343 G N 0.003 108.810 108.800 0.012 0.000 2.189 343 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.267 343 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.267 343 G C -0.429 174.477 174.900 0.009 0.000 0.975 343 G CA 0.441 45.545 45.100 0.006 0.000 0.644 343 G HN 0.523 nan 8.290 nan 0.000 0.537 344 E N 0.753 120.971 120.200 0.029 0.000 2.383 344 E HA 0.357 4.706 4.350 -0.000 0.000 0.264 344 E C 0.180 176.813 176.600 0.056 0.000 1.050 344 E CA -0.170 56.262 56.400 0.053 0.000 0.896 344 E CB 0.529 30.280 29.700 0.085 0.000 0.982 344 E HN 0.033 nan 8.360 nan 0.000 0.424 345 K N 3.295 123.735 120.400 0.067 0.000 2.248 345 K HA 0.351 4.671 4.320 -0.000 0.000 0.281 345 K C -0.007 176.735 176.600 0.236 0.000 1.054 345 K CA -0.240 56.115 56.287 0.114 0.000 0.903 345 K CB 0.267 32.784 32.500 0.028 0.000 1.077 345 K HN 0.507 nan 8.250 nan 0.000 0.474 346 I N 0.042 120.803 120.570 0.318 0.000 2.608 346 I HA 0.532 4.701 4.170 -0.000 0.000 0.295 346 I C -2.641 173.701 176.117 0.376 0.000 1.049 346 I CA -2.830 58.686 61.300 0.359 0.000 1.063 346 I CB 2.642 40.806 38.000 0.273 0.000 1.248 346 I HN 0.219 nan 8.210 nan 0.000 0.424 347 P HA 0.131 nan 4.420 nan 0.000 0.275 347 P C -0.576 176.926 177.300 0.336 0.000 1.228 347 P CA -0.135 63.033 63.100 0.114 0.000 0.786 347 P CB 1.606 33.354 31.700 0.079 0.000 0.927 348 V N 3.536 123.577 119.914 0.212 0.000 2.394 348 V HA 0.316 4.436 4.120 -0.000 0.000 0.282 348 V C -0.198 176.001 176.094 0.175 0.000 1.031 348 V CA -0.183 62.218 62.300 0.169 0.000 0.881 348 V CB 0.546 32.355 31.823 -0.023 0.000 0.982 348 V HN 0.587 nan 8.190 nan 0.000 0.451 349 W N 1.909 123.233 121.300 0.040 0.000 2.736 349 W HA 0.710 5.370 4.660 -0.000 0.000 0.355 349 W C 0.310 176.768 176.519 -0.102 0.000 1.102 349 W CA -0.494 56.851 57.345 0.001 0.000 1.164 349 W CB 1.914 31.409 29.460 0.058 0.000 1.422 349 W HN 0.461 nan 8.180 nan 0.000 0.572 350 S N 0.826 116.576 115.700 0.082 0.000 2.532 350 S HA 0.906 5.375 4.470 -0.000 0.000 0.301 350 S C -0.878 173.750 174.600 0.047 0.000 1.083 350 S CA -0.371 57.862 58.200 0.054 0.000 1.025 350 S CB 0.772 64.042 63.200 0.118 0.000 1.056 350 S HN 0.649 nan 8.310 nan 0.000 0.494 351 A N 2.922 125.818 122.820 0.128 0.000 2.587 351 A HA 0.516 4.836 4.320 -0.000 0.000 0.293 351 A C 0.728 178.521 177.584 0.349 0.000 1.087 351 A CA -0.679 51.506 52.037 0.246 0.000 0.692 351 A CB 0.840 19.798 19.000 -0.070 0.000 1.291 351 A HN 0.862 nan 8.150 nan 0.000 0.407 352 N N 0.131 119.133 118.700 0.502 0.000 2.223 352 N HA -0.233 4.507 4.740 -0.000 0.000 0.185 352 N C 1.140 176.792 175.510 0.237 0.000 1.016 352 N CA 2.374 55.625 53.050 0.334 0.000 0.863 352 N CB -0.582 38.112 38.487 0.345 0.000 0.983 352 N HN 0.944 nan 8.380 nan 0.000 0.429 353 Y N -0.030 120.347 120.300 0.128 0.000 2.529 353 Y HA 0.474 5.024 4.550 -0.000 0.000 0.290 353 Y C 0.166 176.088 175.900 0.037 0.000 1.177 353 Y CA -0.718 57.429 58.100 0.079 0.000 1.305 353 Y CB -0.190 38.322 38.460 0.088 0.000 1.047 353 Y HN -0.197 nan 8.280 nan 0.000 0.522 354 V N 3.850 123.556 119.914 -0.347 0.000 2.347 354 V HA 0.236 4.356 4.120 -0.000 0.000 0.280 354 V C -0.031 176.032 176.094 -0.052 0.000 1.021 354 V CA -1.082 61.039 62.300 -0.298 0.000 0.847 354 V CB 1.378 32.946 31.823 -0.425 0.000 0.990 354 V HN 0.227 nan 8.190 nan 0.000 0.444 355 L N 4.217 125.449 121.223 0.016 0.000 2.326 355 L HA 0.288 4.628 4.340 -0.000 0.000 0.278 355 L C 1.078 178.037 176.870 0.149 0.000 1.092 355 L CA -0.505 54.389 54.840 0.089 0.000 0.810 355 L CB 0.822 42.934 42.059 0.088 0.000 1.153 355 L HN 0.707 nan 8.230 nan 0.000 0.439 356 Y N 1.922 122.235 120.300 0.022 0.000 2.333 356 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 356 Y C 1.905 177.801 175.900 -0.007 0.000 1.144 356 Y CA 1.520 59.629 58.100 0.015 0.000 1.228 356 Y CB 0.058 38.520 38.460 0.003 0.000 0.985 356 Y HN 0.628 nan 8.280 nan 0.000 0.542 357 E N -1.117 119.080 120.200 -0.005 0.000 2.268 357 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 357 E C -0.246 176.289 176.600 -0.109 0.000 0.995 357 E CA 0.622 56.982 56.400 -0.065 0.000 0.836 357 E CB -0.365 29.364 29.700 0.048 0.000 0.763 357 E HN 0.467 nan 8.360 nan 0.000 0.491 358 Y N 0.803 120.950 120.300 -0.255 0.000 2.336 358 Y HA 0.378 4.928 4.550 -0.000 0.000 0.335 358 Y C 1.269 176.731 175.900 -0.730 0.000 1.046 358 Y CA 0.296 58.070 58.100 -0.543 0.000 1.198 358 Y CB 0.132 38.421 38.460 -0.285 0.000 1.182 358 Y HN 0.188 nan 8.280 nan 0.000 0.502 359 G N 3.942 111.315 108.800 -2.378 0.000 2.622 359 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.307 359 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.307 359 G C 0.885 175.435 174.900 -0.584 0.000 1.226 359 G CA 1.006 45.261 45.100 -1.408 0.000 0.997 359 G HN 1.333 nan 8.290 nan 0.000 0.551 360 T N -1.419 112.971 114.554 -0.274 0.000 3.107 360 T HA 0.451 4.801 4.350 -0.000 0.000 0.249 360 T C 2.355 177.042 174.700 -0.023 0.000 1.096 360 T CA 1.482 63.518 62.100 -0.106 0.000 1.012 360 T CB 0.236 69.136 68.868 0.052 0.000 0.977 360 T HN 2.754 nan 8.240 nan 0.000 0.527 361 G N 0.787 109.564 108.800 -0.038 0.000 2.159 361 G HA2 0.042 4.002 3.960 -0.000 0.000 0.256 361 G HA3 0.042 4.002 3.960 -0.000 0.000 0.256 361 G C 0.143 175.226 174.900 0.306 0.000 0.977 361 G CA -0.180 45.039 45.100 0.200 0.000 0.652 361 G HN 1.323 nan 8.290 nan 0.000 0.531 362 A N -0.341 122.571 122.820 0.153 0.000 2.414 362 A HA 0.911 5.231 4.320 -0.000 0.000 0.306 362 A C -0.227 177.332 177.584 -0.041 0.000 1.054 362 A CA -0.288 51.743 52.037 -0.010 0.000 0.724 362 A CB 1.354 20.285 19.000 -0.115 0.000 1.267 362 A HN 1.681 nan 8.150 nan 0.000 0.418 363 I N -0.352 120.144 120.570 -0.125 0.000 2.785 363 I HA 0.744 4.914 4.170 -0.000 0.000 0.302 363 I C -0.140 175.789 176.117 -0.315 0.000 1.069 363 I CA -1.184 60.029 61.300 -0.144 0.000 1.045 363 I CB 2.180 40.122 38.000 -0.096 0.000 1.236 363 I HN 0.813 nan 8.210 nan 0.000 0.429 364 M N 3.323 122.711 119.600 -0.353 0.000 2.211 364 M HA 0.564 5.044 4.480 -0.000 0.000 0.356 364 M C -1.266 174.811 176.300 -0.370 0.000 1.216 364 M CA 0.051 55.049 55.300 -0.503 0.000 1.134 364 M CB 1.153 33.498 32.600 -0.425 0.000 1.564 364 M HN 0.633 nan 8.290 nan 0.000 0.463 365 C N 3.689 122.664 119.300 -0.541 0.000 2.298 365 C HA 0.679 5.138 4.460 -0.000 0.000 0.323 365 C C 0.128 174.833 174.990 -0.475 0.000 1.284 365 C CA -0.712 57.900 59.018 -0.677 0.000 1.577 365 C CB 0.841 27.626 27.740 -1.592 0.000 2.249 365 C HN 0.769 nan 8.230 nan 0.000 0.497 366 V N 5.801 125.607 119.914 -0.179 0.000 2.315 366 V HA 0.201 4.321 4.120 -0.000 0.000 0.265 366 V C -1.515 174.634 176.094 0.092 0.000 1.019 366 V CA -0.864 61.442 62.300 0.009 0.000 0.824 366 V CB 0.973 32.862 31.823 0.109 0.000 1.072 366 V HN 0.698 nan 8.190 nan 0.000 0.448 367 P HA -0.165 nan 4.420 nan 0.000 0.219 367 P C 1.542 179.031 177.300 0.315 0.000 1.146 367 P CA 1.589 64.843 63.100 0.256 0.000 0.808 367 P CB 0.423 32.275 31.700 0.253 0.000 0.779 368 A N -0.593 122.296 122.820 0.115 0.000 2.067 368 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 368 A C 1.602 179.064 177.584 -0.203 0.000 1.158 368 A CA 1.304 53.314 52.037 -0.045 0.000 0.661 368 A CB -1.059 17.616 19.000 -0.543 0.000 0.801 368 A HN 0.281 nan 8.150 nan 0.000 0.452 369 H N -2.113 117.118 119.070 0.269 0.000 3.233 369 H HA 0.198 4.754 4.556 -0.000 0.000 0.263 369 H C -0.883 174.485 175.328 0.067 0.000 1.168 369 H CA -0.110 56.026 56.048 0.147 0.000 1.159 369 H CB 0.699 30.523 29.762 0.103 0.000 1.593 369 H HN 0.464 nan 8.280 nan 0.000 0.580 370 D N 1.151 121.657 120.400 0.177 0.000 2.686 370 D HA 0.041 4.681 4.640 -0.000 0.000 0.249 370 D C 0.781 177.180 176.300 0.164 0.000 1.260 370 D CA -0.320 53.755 54.000 0.124 0.000 0.910 370 D CB 2.572 43.431 40.800 0.100 0.000 1.323 370 D HN -0.098 nan 8.370 nan 0.000 0.561 371 Q N 2.980 122.844 119.800 0.106 0.000 2.084 371 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 371 Q C 1.464 177.562 176.000 0.163 0.000 0.978 371 Q CA 1.733 57.602 55.803 0.110 0.000 0.844 371 Q CB 0.170 28.914 28.738 0.011 0.000 0.898 371 Q HN 0.313 nan 8.270 nan 0.000 0.426 372 R N 0.661 121.221 120.500 0.099 0.000 2.081 372 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 372 R C 1.688 177.965 176.300 -0.039 0.000 1.131 372 R CA 1.636 57.736 56.100 0.001 0.000 0.960 372 R CB -0.777 29.565 30.300 0.071 0.000 0.856 372 R HN 0.416 nan 8.270 nan 0.000 0.436 373 D N -1.369 119.126 120.400 0.158 0.000 2.144 373 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 373 D C 1.716 178.229 176.300 0.355 0.000 0.978 373 D CA 0.700 54.865 54.000 0.275 0.000 0.833 373 D CB -0.416 40.489 40.800 0.174 0.000 0.961 373 D HN 0.244 nan 8.370 nan 0.000 0.470 374 W N 2.065 123.441 121.300 0.126 0.000 2.318 374 W HA -0.205 4.455 4.660 -0.000 0.000 0.313 374 W C 2.155 178.712 176.519 0.062 0.000 1.221 374 W CA 1.759 59.170 57.345 0.111 0.000 1.266 374 W CB -0.010 29.508 29.460 0.097 0.000 1.150 374 W HN -0.011 nan 8.180 nan 0.000 0.496 375 E N -1.052 119.377 120.200 0.381 0.000 2.110 375 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 375 E C 1.980 178.572 176.600 -0.014 0.000 0.988 375 E CA 1.447 57.965 56.400 0.197 0.000 0.804 375 E CB -0.647 29.149 29.700 0.160 0.000 0.745 375 E HN 0.333 nan 8.360 nan 0.000 0.458 376 F N 1.186 121.045 119.950 -0.152 0.000 2.146 376 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 376 F C 2.209 177.878 175.800 -0.218 0.000 1.096 376 F CA 1.306 59.219 58.000 -0.145 0.000 1.275 376 F CB -0.183 38.764 39.000 -0.089 0.000 1.008 376 F HN -0.047 nan 8.300 nan 0.000 0.480 377 A N -0.043 122.728 122.820 -0.082 0.000 1.930 377 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 377 A C 2.284 179.611 177.584 -0.429 0.000 1.175 377 A CA 1.710 53.560 52.037 -0.311 0.000 0.627 377 A CB -0.773 18.174 19.000 -0.088 0.000 0.815 377 A HN 0.435 nan 8.150 nan 0.000 0.443 378 K N -0.001 120.100 120.400 -0.499 0.000 2.057 378 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 378 K C 2.158 178.491 176.600 -0.444 0.000 1.049 378 K CA 1.797 57.764 56.287 -0.532 0.000 0.931 378 K CB -0.187 31.906 32.500 -0.679 0.000 0.714 378 K HN 0.445 nan 8.250 nan 0.000 0.440 379 K N -0.556 119.547 120.400 -0.495 0.000 2.057 379 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 379 K C 0.954 177.065 176.600 -0.815 0.000 1.049 379 K CA 1.533 57.425 56.287 -0.658 0.000 0.931 379 K CB -0.023 31.998 32.500 -0.799 0.000 0.714 379 K HN 0.171 nan 8.250 nan 0.000 0.440 380 Y N 0.470 120.379 120.300 -0.652 0.000 2.555 380 Y HA 0.152 4.702 4.550 -0.000 0.000 0.259 380 Y C -0.397 175.220 175.900 -0.472 0.000 1.179 380 Y CA -0.209 57.509 58.100 -0.637 0.000 1.230 380 Y CB 0.461 38.232 38.460 -1.149 0.000 1.146 380 Y HN 0.196 nan 8.280 nan 0.000 0.526 381 D N 0.666 120.880 120.400 -0.310 0.000 2.716 381 D HA -0.195 4.445 4.640 -0.000 0.000 0.239 381 D C -0.931 175.238 176.300 -0.220 0.000 1.125 381 D CA 0.524 54.387 54.000 -0.228 0.000 0.681 381 D CB -1.085 39.627 40.800 -0.147 0.000 1.070 381 D HN 0.289 nan 8.370 nan 0.000 0.432 382 L N -0.084 120.954 121.223 -0.308 0.000 2.360 382 L HA 0.610 4.950 4.340 -0.000 0.000 0.271 382 L C -1.583 175.211 176.870 -0.126 0.000 1.057 382 L CA -2.007 52.668 54.840 -0.276 0.000 0.803 382 L CB 0.958 42.652 42.059 -0.608 0.000 1.207 382 L HN -0.071 nan 8.230 nan 0.000 0.445 383 P HA 0.136 nan 4.420 nan 0.000 0.269 383 P C -1.060 176.275 177.300 0.059 0.000 1.209 383 P CA -0.041 63.072 63.100 0.022 0.000 0.776 383 P CB 0.424 32.163 31.700 0.064 0.000 0.876 384 I N 2.287 122.872 120.570 0.025 0.000 2.378 384 I HA 0.405 4.574 4.170 -0.000 0.000 0.291 384 I C 0.294 176.419 176.117 0.013 0.000 0.992 384 I CA -0.577 60.744 61.300 0.035 0.000 1.154 384 I CB 1.178 39.194 38.000 0.028 0.000 1.315 384 I HN 0.341 nan 8.210 nan 0.000 0.448 385 K N 6.053 126.458 120.400 0.009 0.000 2.579 385 K HA 0.509 4.829 4.320 -0.000 0.000 0.250 385 K C -1.379 175.187 176.600 -0.057 0.000 0.952 385 K CA -0.466 55.818 56.287 -0.005 0.000 0.857 385 K CB 1.987 34.526 32.500 0.065 0.000 1.123 385 K HN 0.391 nan 8.250 nan 0.000 0.433 386 V N 5.053 124.864 119.914 -0.172 0.000 2.555 386 V HA 0.050 4.170 4.120 -0.000 0.000 0.286 386 V C 1.003 177.139 176.094 0.070 0.000 1.044 386 V CA -0.011 62.160 62.300 -0.216 0.000 1.026 386 V CB 1.111 32.592 31.823 -0.570 0.000 0.981 386 V HN 0.752 nan 8.190 nan 0.000 0.480 387 V N 2.583 122.702 119.914 0.343 0.000 3.426 387 V HA 0.366 4.485 4.120 -0.000 0.000 0.271 387 V C 0.159 176.262 176.094 0.015 0.000 1.530 387 V CA -0.004 62.382 62.300 0.143 0.000 1.021 387 V CB 0.783 32.702 31.823 0.160 0.000 0.824 387 V HN 0.430 nan 8.190 nan 0.000 0.432 388 V N 2.536 122.401 119.914 -0.082 0.000 2.304 388 V HA 0.413 4.533 4.120 -0.000 0.000 0.278 388 V C -0.049 176.113 176.094 0.113 0.000 1.018 388 V CA -0.605 61.623 62.300 -0.121 0.000 0.814 388 V CB 1.200 32.800 31.823 -0.371 0.000 1.021 388 V HN 0.480 nan 8.190 nan 0.000 0.440 389 K N 8.092 128.528 120.400 0.059 0.000 2.316 389 K HA 0.359 4.679 4.320 -0.000 0.000 0.289 389 K C -2.341 174.236 176.600 -0.039 0.000 1.070 389 K CA -1.472 54.843 56.287 0.047 0.000 0.928 389 K CB 1.042 33.557 32.500 0.025 0.000 1.039 389 K HN 0.360 nan 8.250 nan 0.000 0.480 390 P HA 0.048 nan 4.420 nan 0.000 0.275 390 P C -0.247 176.972 177.300 -0.135 0.000 1.228 390 P CA -0.069 62.795 63.100 -0.393 0.000 0.786 390 P CB 1.213 32.293 31.700 -1.034 0.000 0.927 391 E N 1.209 121.372 120.200 -0.062 0.000 2.106 391 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 391 E C 1.266 177.862 176.600 -0.006 0.000 0.984 391 E CA 0.684 57.076 56.400 -0.014 0.000 0.806 391 E CB -0.243 29.462 29.700 0.010 0.000 0.750 391 E HN 0.632 nan 8.360 nan 0.000 0.458 392 G N 0.039 108.834 108.800 -0.008 0.000 2.562 392 G HA2 0.417 4.377 3.960 -0.000 0.000 0.275 392 G HA3 0.417 4.377 3.960 -0.000 0.000 0.275 392 G C -0.574 174.349 174.900 0.040 0.000 1.196 392 G CA -0.083 45.035 45.100 0.031 0.000 0.908 392 G HN 0.246 nan 8.290 nan 0.000 0.524 393 A N 0.261 123.115 122.820 0.058 0.000 2.425 393 A HA 0.519 4.839 4.320 -0.000 0.000 0.249 393 A C -0.572 177.083 177.584 0.119 0.000 1.084 393 A CA -0.208 51.868 52.037 0.065 0.000 0.781 393 A CB 0.279 19.292 19.000 0.022 0.000 1.019 393 A HN 0.705 nan 8.150 nan 0.000 0.490 394 W N 2.040 123.258 121.300 -0.137 0.000 3.259 394 W HA 0.298 4.958 4.660 -0.000 0.000 0.331 394 W C -1.820 174.571 176.519 -0.214 0.000 1.144 394 W CA -0.651 56.531 57.345 -0.273 0.000 1.227 394 W CB 1.977 31.098 29.460 -0.565 0.000 1.371 394 W HN 0.713 nan 8.180 nan 0.000 0.491 395 D N 4.164 124.225 120.400 -0.564 0.000 2.428 395 D HA 0.184 4.824 4.640 -0.000 0.000 0.221 395 D C 0.595 176.792 176.300 -0.173 0.000 1.123 395 D CA -0.266 53.584 54.000 -0.249 0.000 0.869 395 D CB 0.175 40.819 40.800 -0.260 0.000 1.032 395 D HN 0.187 nan 8.370 nan 0.000 0.506 396 F N 1.428 121.523 119.950 0.242 0.000 2.604 396 F HA 0.040 4.567 4.527 -0.000 0.000 0.298 396 F C 2.112 178.156 175.800 0.407 0.000 1.131 396 F CA 0.453 58.682 58.000 0.381 0.000 1.457 396 F CB 0.173 39.373 39.000 0.333 0.000 1.095 396 F HN 0.393 nan 8.300 nan 0.000 0.574 397 E N -0.203 120.239 120.200 0.403 0.000 2.427 397 E HA -0.110 4.239 4.350 -0.000 0.000 0.196 397 E C 1.704 178.569 176.600 0.442 0.000 1.028 397 E CA 0.629 57.251 56.400 0.369 0.000 0.864 397 E CB 0.073 29.891 29.700 0.196 0.000 0.813 397 E HN 0.364 nan 8.360 nan 0.000 0.514 398 K N -1.041 119.491 120.400 0.220 0.000 2.370 398 K HA 0.194 4.514 4.320 -0.000 0.000 0.194 398 K C 0.378 176.698 176.600 -0.467 0.000 1.070 398 K CA 0.296 56.582 56.287 -0.001 0.000 0.998 398 K CB 1.633 34.044 32.500 -0.149 0.000 0.911 398 K HN 0.063 nan 8.250 nan 0.000 0.533 399 G N -0.027 108.416 108.800 -0.594 0.000 2.466 399 G HA2 0.506 4.466 3.960 -0.000 0.000 0.291 399 G HA3 0.506 4.466 3.960 -0.000 0.000 0.291 399 G C -1.799 172.821 174.900 -0.467 0.000 1.460 399 G CA -0.619 43.814 45.100 -1.112 0.000 0.791 399 G HN 0.071 nan 8.290 nan 0.000 0.505 400 A N -0.505 122.066 122.820 -0.415 0.000 2.388 400 A HA 0.593 4.913 4.320 -0.000 0.000 0.257 400 A C -0.786 176.843 177.584 0.075 0.000 1.095 400 A CA -0.285 51.779 52.037 0.045 0.000 0.791 400 A CB 0.516 19.562 19.000 0.077 0.000 1.029 400 A HN 1.503 nan 8.150 nan 0.000 0.489 401 Y N 1.254 121.388 120.300 -0.277 0.000 2.404 401 Y HA 0.362 4.912 4.550 0.000 0.000 0.344 401 Y C 0.636 176.403 175.900 -0.223 0.000 0.970 401 Y CA -0.258 57.325 58.100 -0.860 0.000 1.180 401 Y CB 0.871 38.556 38.460 -1.291 0.000 1.138 401 Y HN 0.824 nan 8.280 nan 0.000 0.510 402 E N 3.351 123.083 120.200 -0.780 0.000 2.481 402 E HA 0.186 4.536 4.350 -0.000 0.000 0.198 402 E C 0.839 177.050 176.600 -0.648 0.000 1.027 402 E CA -0.036 56.073 56.400 -0.486 0.000 0.900 402 E CB 0.579 30.131 29.700 -0.247 0.000 0.993 402 E HN 0.865 nan 8.360 nan 0.000 0.482 403 G N 1.058 109.070 108.800 -1.313 0.000 2.531 403 G HA2 0.267 4.227 3.960 -0.000 0.000 0.281 403 G HA3 0.267 4.227 3.960 -0.000 0.000 0.281 403 G C -0.241 174.425 174.900 -0.389 0.000 1.382 403 G CA -0.588 44.027 45.100 -0.808 0.000 1.045 403 G HN -0.081 nan 8.290 nan 0.000 0.533 404 K N -0.990 119.360 120.400 -0.084 0.000 2.098 404 K HA 0.613 4.933 4.320 -0.000 0.000 0.257 404 K C 0.278 176.976 176.600 0.164 0.000 0.999 404 K CA 0.206 56.509 56.287 0.027 0.000 0.924 404 K CB 1.493 33.999 32.500 0.009 0.000 1.028 404 K HN 0.712 nan 8.250 nan 0.000 0.466 405 G N -0.128 108.726 108.800 0.090 0.000 2.510 405 G HA2 0.227 4.187 3.960 -0.000 0.000 0.277 405 G HA3 0.227 4.187 3.960 -0.000 0.000 0.277 405 G C -1.436 173.478 174.900 0.024 0.000 1.223 405 G CA -0.555 44.590 45.100 0.074 0.000 0.887 405 G HN 0.418 nan 8.290 nan 0.000 0.485 406 T N 0.873 115.434 114.554 0.011 0.000 2.829 406 T HA 0.569 4.919 4.350 -0.000 0.000 0.280 406 T C -0.409 174.283 174.700 -0.014 0.000 0.999 406 T CA -0.302 61.796 62.100 -0.003 0.000 0.983 406 T CB 1.672 70.538 68.868 -0.004 0.000 0.968 406 T HN 0.350 nan 8.240 nan 0.000 0.446 407 L N 3.957 125.164 121.223 -0.026 0.000 2.410 407 L HA 0.440 4.780 4.340 -0.000 0.000 0.273 407 L C 0.203 177.042 176.870 -0.052 0.000 1.152 407 L CA 0.348 55.163 54.840 -0.043 0.000 0.855 407 L CB 0.463 42.490 42.059 -0.053 0.000 1.129 407 L HN 0.564 nan 8.230 nan 0.000 0.463 408 V N 0.166 120.051 119.914 -0.049 0.000 3.102 408 V HA 0.605 4.725 4.120 -0.000 0.000 0.312 408 V C 0.145 176.203 176.094 -0.060 0.000 1.135 408 V CA -1.145 61.124 62.300 -0.052 0.000 1.022 408 V CB 1.980 33.788 31.823 -0.025 0.000 1.056 408 V HN 0.742 nan 8.190 nan 0.000 0.436 409 N N 0.737 119.399 118.700 -0.063 0.000 2.693 409 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 409 N C 0.500 175.946 175.510 -0.106 0.000 1.119 409 N CA 1.360 54.386 53.050 -0.041 0.000 0.717 409 N CB -1.332 37.166 38.487 0.019 0.000 1.071 409 N HN 0.919 nan 8.380 nan 0.000 0.555 410 S N -0.275 115.234 115.700 -0.319 0.000 2.661 410 S HA 0.157 4.627 4.470 -0.000 0.000 0.245 410 S C 0.391 174.386 174.600 -1.007 0.000 1.117 410 S CA -0.458 57.166 58.200 -0.960 0.000 1.091 410 S CB 1.191 63.943 63.200 -0.747 0.000 0.887 410 S HN 0.259 nan 8.310 nan 0.000 0.491 411 D N 2.077 122.194 120.400 -0.471 0.000 3.771 411 D HA -0.223 4.417 4.640 -0.000 0.000 0.145 411 D C 1.541 177.644 176.300 -0.327 0.000 0.892 411 D CA 1.936 55.774 54.000 -0.270 0.000 1.080 411 D CB -1.294 39.466 40.800 -0.066 0.000 0.498 411 D HN 0.499 nan 8.370 nan 0.000 0.499 412 G N -0.872 107.674 108.800 -0.424 0.000 2.679 412 G HA2 0.008 3.968 3.960 -0.000 0.000 0.212 412 G HA3 0.008 3.968 3.960 -0.000 0.000 0.212 412 G C 1.151 175.615 174.900 -0.727 0.000 1.137 412 G CA 0.431 45.185 45.100 -0.577 0.000 0.787 412 G HN 0.319 nan 8.290 nan 0.000 0.534 413 F N 0.722 120.424 119.950 -0.413 0.000 2.727 413 F HA 0.263 4.790 4.527 -0.000 0.000 0.302 413 F C 0.416 176.054 175.800 -0.270 0.000 1.097 413 F CA -1.112 56.687 58.000 -0.334 0.000 1.330 413 F CB 0.221 39.007 39.000 -0.357 0.000 1.084 413 F HN -0.112 nan 8.300 nan 0.000 0.578 414 D N 0.444 120.749 120.400 -0.159 0.000 2.488 414 D HA 0.291 4.931 4.640 -0.000 0.000 0.238 414 D C 1.426 177.677 176.300 -0.082 0.000 1.138 414 D CA 1.577 55.504 54.000 -0.122 0.000 0.873 414 D CB 0.876 41.597 40.800 -0.132 0.000 1.183 414 D HN 0.402 nan 8.370 nan 0.000 0.458 415 G N 1.622 110.389 108.800 -0.055 0.000 2.234 415 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 415 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 415 G C 0.446 175.332 174.900 -0.023 0.000 0.997 415 G CA -0.205 44.872 45.100 -0.038 0.000 0.623 415 G HN 0.472 nan 8.290 nan 0.000 0.514 416 L N 2.147 123.363 121.223 -0.012 0.000 2.456 416 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 416 L C 0.976 177.846 176.870 0.001 0.000 1.189 416 L CA 0.065 54.909 54.840 0.007 0.000 0.846 416 L CB 0.414 42.499 42.059 0.043 0.000 1.111 416 L HN 0.575 nan 8.230 nan 0.000 0.475 417 D N 0.134 120.536 120.400 0.003 0.000 2.399 417 D HA -0.005 4.635 4.640 -0.000 0.000 0.241 417 D C 1.089 177.388 176.300 -0.002 0.000 1.133 417 D CA -0.042 53.959 54.000 0.002 0.000 0.890 417 D CB 0.986 41.788 40.800 0.005 0.000 1.201 417 D HN 0.567 nan 8.370 nan 0.000 0.432 418 S N 1.708 117.403 115.700 -0.009 0.000 2.382 418 S HA -0.230 4.240 4.470 -0.000 0.000 0.228 418 S C 1.517 176.103 174.600 -0.023 0.000 1.027 418 S CA 0.548 58.734 58.200 -0.024 0.000 0.991 418 S CB -0.411 62.767 63.200 -0.037 0.000 0.823 418 S HN 0.558 nan 8.310 nan 0.000 0.469 419 E N 1.433 121.625 120.200 -0.014 0.000 2.077 419 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 419 E C 2.259 178.857 176.600 -0.004 0.000 0.989 419 E CA 1.554 57.947 56.400 -0.011 0.000 0.800 419 E CB -1.056 28.641 29.700 -0.005 0.000 0.746 419 E HN 0.614 nan 8.360 nan 0.000 0.452 420 T N 1.299 115.855 114.554 0.003 0.000 2.746 420 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 420 T C 1.918 176.627 174.700 0.015 0.000 1.039 420 T CA 1.439 63.548 62.100 0.014 0.000 1.142 420 T CB -0.186 68.694 68.868 0.021 0.000 0.866 420 T HN 0.276 nan 8.240 nan 0.000 0.444 421 A N 1.569 124.390 122.820 0.001 0.000 2.019 421 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 421 A C 2.215 179.760 177.584 -0.066 0.000 1.164 421 A CA 1.385 53.404 52.037 -0.029 0.000 0.644 421 A CB -0.400 18.573 19.000 -0.045 0.000 0.805 421 A HN 0.458 nan 8.150 nan 0.000 0.449 422 K N -0.660 119.716 120.400 -0.040 0.000 2.020 422 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 422 K C 2.387 178.973 176.600 -0.022 0.000 1.050 422 K CA 1.806 58.070 56.287 -0.038 0.000 0.929 422 K CB -0.211 32.274 32.500 -0.026 0.000 0.714 422 K HN 0.490 nan 8.250 nan 0.000 0.443 423 R N 1.182 121.682 120.500 0.000 0.000 2.070 423 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 423 R C 2.114 178.442 176.300 0.048 0.000 1.137 423 R CA 1.496 57.611 56.100 0.025 0.000 0.945 423 R CB 0.104 30.423 30.300 0.032 0.000 0.845 423 R HN -0.021 nan 8.270 nan 0.000 0.430 424 K N 0.430 120.864 120.400 0.055 0.000 2.057 424 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 424 K C 2.137 178.811 176.600 0.123 0.000 1.049 424 K CA 1.284 57.652 56.287 0.136 0.000 0.931 424 K CB -0.264 32.362 32.500 0.209 0.000 0.714 424 K HN 0.332 nan 8.250 nan 0.000 0.440 425 I N 0.974 121.457 120.570 -0.145 0.000 2.252 425 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 425 I C 2.092 178.271 176.117 0.103 0.000 1.102 425 I CA 1.199 62.355 61.300 -0.241 0.000 1.385 425 I CB -0.425 37.340 38.000 -0.391 0.000 1.064 425 I HN 0.118 nan 8.210 nan 0.000 0.414 426 T N 0.043 114.626 114.554 0.048 0.000 2.746 426 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 426 T C 1.731 176.489 174.700 0.097 0.000 1.039 426 T CA 1.324 63.457 62.100 0.055 0.000 1.142 426 T CB -0.252 68.630 68.868 0.024 0.000 0.866 426 T HN 0.387 nan 8.240 nan 0.000 0.444 427 E N -0.164 120.116 120.200 0.133 0.000 2.077 427 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 427 E C 1.852 178.582 176.600 0.215 0.000 0.989 427 E CA 1.090 57.579 56.400 0.147 0.000 0.800 427 E CB -0.164 29.623 29.700 0.146 0.000 0.746 427 E HN 0.622 nan 8.360 nan 0.000 0.452 428 W N 1.335 122.692 121.300 0.095 0.000 2.379 428 W HA -0.124 4.536 4.660 0.000 0.000 0.307 428 W C 1.631 178.200 176.519 0.083 0.000 1.200 428 W CA 1.156 58.584 57.345 0.139 0.000 1.297 428 W CB -0.311 29.337 29.460 0.313 0.000 1.140 428 W HN -0.049 nan 8.180 nan 0.000 0.507 429 L N 0.443 121.662 121.223 -0.007 0.000 2.042 429 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 429 L C 2.755 179.524 176.870 -0.169 0.000 1.076 429 L CA 2.109 56.800 54.840 -0.248 0.000 0.749 429 L CB -1.113 40.871 42.059 -0.126 0.000 0.893 429 L HN 0.132 nan 8.230 nan 0.000 0.432 430 Q N -0.019 119.745 119.800 -0.060 0.000 2.084 430 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 430 Q C 1.711 177.677 176.000 -0.057 0.000 0.978 430 Q CA 1.844 57.620 55.803 -0.046 0.000 0.844 430 Q CB 0.074 28.810 28.738 -0.004 0.000 0.898 430 Q HN 0.396 nan 8.270 nan 0.000 0.426 431 D N -0.127 120.247 120.400 -0.042 0.000 2.221 431 D HA -0.140 4.499 4.640 -0.000 0.000 0.204 431 D C 1.275 177.519 176.300 -0.093 0.000 0.982 431 D CA 1.044 55.021 54.000 -0.038 0.000 0.857 431 D CB 0.020 40.831 40.800 0.017 0.000 0.934 431 D HN 0.265 nan 8.370 nan 0.000 0.475 432 R N -0.875 119.518 120.500 -0.178 0.000 2.317 432 R HA 0.239 4.578 4.340 -0.000 0.000 0.208 432 R C 1.155 177.368 176.300 -0.145 0.000 0.914 432 R CA 0.494 56.474 56.100 -0.200 0.000 1.060 432 R CB 0.535 30.619 30.300 -0.360 0.000 1.015 432 R HN 0.083 nan 8.270 nan 0.000 0.498 433 G N 1.118 109.846 108.800 -0.121 0.000 2.160 433 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 433 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 433 G C 0.310 175.140 174.900 -0.116 0.000 1.022 433 G CA -0.059 44.977 45.100 -0.107 0.000 0.741 433 G HN 0.325 nan 8.290 nan 0.000 0.508 434 L N -0.531 120.621 121.223 -0.117 0.000 3.229 434 L HA 0.590 4.930 4.340 -0.000 0.000 0.286 434 L C 1.085 177.907 176.870 -0.080 0.000 1.239 434 L CA 0.253 55.040 54.840 -0.088 0.000 1.035 434 L CB 0.559 42.558 42.059 -0.100 0.000 1.408 434 L HN 0.625 nan 8.230 nan 0.000 0.593 435 G N 0.408 109.165 108.800 -0.072 0.000 2.356 435 G HA2 0.472 4.432 3.960 -0.000 0.000 0.294 435 G HA3 0.472 4.432 3.960 -0.000 0.000 0.294 435 G C -1.991 172.896 174.900 -0.021 0.000 1.423 435 G CA -0.386 44.693 45.100 -0.036 0.000 0.806 435 G HN 0.034 nan 8.290 nan 0.000 0.527 436 E N -0.805 119.398 120.200 0.005 0.000 2.416 436 E HA 0.457 4.807 4.350 -0.000 0.000 0.280 436 E C -1.280 175.342 176.600 0.036 0.000 1.055 436 E CA -1.096 55.314 56.400 0.017 0.000 0.825 436 E CB 1.483 31.191 29.700 0.013 0.000 1.312 436 E HN 0.402 nan 8.360 nan 0.000 0.452 437 K N 0.961 121.385 120.400 0.039 0.000 2.270 437 K HA 0.323 4.643 4.320 -0.000 0.000 0.276 437 K C -0.539 176.110 176.600 0.082 0.000 1.023 437 K CA -0.247 56.072 56.287 0.053 0.000 0.955 437 K CB 0.943 33.469 32.500 0.043 0.000 0.975 437 K HN 0.399 nan 8.250 nan 0.000 0.471 438 K N 1.894 122.373 120.400 0.133 0.000 2.553 438 K HA 0.131 4.450 4.320 -0.000 0.000 0.250 438 K C 0.220 176.948 176.600 0.214 0.000 0.953 438 K CA -0.486 55.907 56.287 0.177 0.000 0.800 438 K CB 1.529 34.190 32.500 0.269 0.000 1.243 438 K HN 0.299 nan 8.250 nan 0.000 0.435 439 V N 1.276 121.259 119.914 0.116 0.000 2.244 439 V HA -0.074 4.046 4.120 -0.000 0.000 0.244 439 V C 0.241 176.398 176.094 0.104 0.000 1.042 439 V CA 1.317 63.672 62.300 0.092 0.000 1.006 439 V CB -0.073 31.767 31.823 0.028 0.000 0.641 439 V HN 0.787 nan 8.190 nan 0.000 0.446 440 S N -1.876 113.811 115.700 -0.021 0.000 2.541 440 S HA 0.604 5.074 4.470 -0.000 0.000 0.271 440 S C -0.946 173.389 174.600 -0.442 0.000 1.133 440 S CA -0.753 57.317 58.200 -0.216 0.000 0.876 440 S CB 1.734 64.786 63.200 -0.247 0.000 1.105 440 S HN 0.401 nan 8.310 nan 0.000 0.470 441 Y N 0.000 119.828 120.300 -0.787 0.000 2.660 441 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 441 Y CA 0.000 57.632 58.100 -0.780 0.000 1.940 441 Y CB 0.000 37.781 38.460 -1.132 0.000 1.050 441 Y HN 0.000 nan 8.280 nan 0.000 0.758