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_A 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 K 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 0.000 176.719 176.600 0.199 0.000 1.382 228 E CA 0.000 56.491 56.400 0.151 0.000 0.976 228 E CB 0.000 29.749 29.700 0.082 0.000 0.812 229 G N 1.304 110.206 108.800 0.169 0.000 2.392 229 G HA2 0.721 4.681 3.960 0.000 0.000 0.260 229 G HA3 0.721 4.681 3.960 0.000 0.000 0.260 229 G C -1.382 173.518 174.900 -0.000 0.000 1.226 229 G CA 0.018 45.102 45.100 -0.025 0.000 0.913 229 G HN 1.091 nan 8.290 nan 0.000 0.483 230 A N -0.808 121.906 122.820 -0.177 0.000 2.515 230 A HA 0.799 5.119 4.320 0.000 0.000 0.298 230 A C -0.976 176.603 177.584 -0.009 0.000 1.059 230 A CA -0.519 51.494 52.037 -0.039 0.000 0.698 230 A CB 1.385 20.351 19.000 -0.057 0.000 1.289 230 A HN 0.930 nan 8.150 nan 0.000 0.404 231 L N 2.153 123.441 121.223 0.109 0.000 2.305 231 L HA 0.515 4.855 4.340 0.000 0.000 0.281 231 L C -0.618 176.288 176.870 0.060 0.000 1.085 231 L CA -0.053 54.859 54.840 0.120 0.000 0.813 231 L CB 0.956 43.083 42.059 0.113 0.000 1.157 231 L HN 0.553 nan 8.230 nan 0.000 0.436 232 I N 3.631 124.258 120.570 0.094 0.000 2.498 232 I HA 0.356 4.526 4.170 0.000 0.000 0.290 232 I C -0.181 176.040 176.117 0.173 0.000 1.032 232 I CA -0.698 60.654 61.300 0.087 0.000 1.073 232 I CB 1.859 39.926 38.000 0.111 0.000 1.251 232 I HN 0.522 nan 8.210 nan 0.000 0.426 233 R N 5.741 126.293 120.500 0.086 0.000 2.593 233 R HA 0.357 4.697 4.340 0.000 0.000 0.282 233 R C -0.908 175.545 176.300 0.256 0.000 1.300 233 R CA -0.406 55.816 56.100 0.203 0.000 1.221 233 R CB 0.090 30.448 30.300 0.097 0.000 1.157 233 R HN 0.322 nan 8.270 nan 0.000 0.555 234 F N 2.424 122.468 119.950 0.156 0.000 2.440 234 F HA 0.166 4.693 4.527 0.000 0.000 0.323 234 F C 0.592 176.509 175.800 0.195 0.000 1.192 234 F CA 0.129 58.162 58.000 0.054 0.000 1.252 234 F CB 0.395 39.380 39.000 -0.026 0.000 1.214 234 F HN 0.331 nan 8.300 nan 0.000 0.578 235 Y N -2.117 118.274 120.300 0.152 0.000 2.519 235 Y HA 0.638 5.188 4.550 0.000 0.000 0.336 235 Y C -1.697 174.178 175.900 -0.041 0.000 1.089 235 Y CA -1.815 56.256 58.100 -0.048 0.000 1.025 235 Y CB 0.288 38.519 38.460 -0.382 0.000 1.318 235 Y HN 0.234 nan 8.280 nan 0.000 0.452 236 V N 3.174 123.127 119.914 0.065 0.000 2.385 236 V HA 0.199 4.319 4.120 0.000 0.000 0.269 236 V C -0.075 176.042 176.094 0.038 0.000 1.043 236 V CA -0.590 61.723 62.300 0.022 0.000 0.906 236 V CB 0.738 32.546 31.823 -0.025 0.000 0.995 236 V HN 0.799 nan 8.190 nan 0.000 0.467 237 E N 5.219 125.463 120.200 0.073 0.000 2.344 237 E HA 0.305 4.655 4.350 0.000 0.000 0.270 237 E C -0.742 175.832 176.600 -0.044 0.000 1.021 237 E CA -0.217 56.215 56.400 0.053 0.000 0.887 237 E CB 0.943 30.697 29.700 0.091 0.000 0.997 237 E HN 0.391 nan 8.360 nan 0.000 0.429 238 I N 3.434 123.963 120.570 -0.070 0.000 2.466 238 I HA 0.039 4.209 4.170 0.000 0.000 0.279 238 I C 0.845 176.949 176.117 -0.022 0.000 1.033 238 I CA -0.280 60.945 61.300 -0.124 0.000 1.123 238 I CB 1.290 39.176 38.000 -0.189 0.000 1.237 238 I HN 0.617 nan 8.210 nan 0.000 0.460 239 E N 4.900 125.109 120.200 0.015 0.000 2.150 239 E HA -0.081 4.269 4.350 0.000 0.000 0.193 239 E C 0.168 176.823 176.600 0.093 0.000 0.985 239 E CA 1.597 58.029 56.400 0.053 0.000 0.814 239 E CB 0.382 30.117 29.700 0.058 0.000 0.752 239 E HN 0.549 nan 8.360 nan 0.000 0.466 240 E N -0.008 120.298 120.200 0.177 0.000 3.037 240 E HA 0.143 4.493 4.350 0.000 0.000 0.220 240 E C -2.155 174.618 176.600 0.289 0.000 1.142 240 E CA -1.652 54.866 56.400 0.198 0.000 0.888 240 E CB 1.421 31.234 29.700 0.188 0.000 1.329 240 E HN 0.154 nan 8.360 nan 0.000 0.409 241 P HA -0.199 nan 4.420 nan 0.000 0.216 241 P C 0.810 178.220 177.300 0.184 0.000 1.150 241 P CA 1.151 64.379 63.100 0.212 0.000 0.837 241 P CB 0.378 32.140 31.700 0.103 0.000 0.786 242 E N -0.137 120.118 120.200 0.091 0.000 2.160 242 E HA -0.199 4.151 4.350 0.000 0.000 0.195 242 E C 1.877 178.448 176.600 -0.048 0.000 0.991 242 E CA 1.098 57.513 56.400 0.024 0.000 0.810 242 E CB -0.683 29.019 29.700 0.003 0.000 0.742 242 E HN 0.301 nan 8.360 nan 0.000 0.466 243 K N -0.385 119.935 120.400 -0.133 0.000 2.362 243 K HA -0.080 4.240 4.320 0.000 0.000 0.200 243 K C 0.319 176.495 176.600 -0.706 0.000 1.046 243 K CA 0.911 56.912 56.287 -0.477 0.000 0.952 243 K CB 0.087 32.160 32.500 -0.712 0.000 0.753 243 K HN 0.154 nan 8.250 nan 0.000 0.466 244 F N -0.469 119.480 119.950 -0.003 0.000 2.746 244 F HA 0.213 4.740 4.527 0.000 0.000 0.320 244 F C 1.136 176.934 175.800 -0.002 0.000 1.097 244 F CA -0.487 57.512 58.000 -0.003 0.000 1.195 244 F CB 0.198 39.199 39.000 0.002 0.000 1.056 244 F HN -0.152 nan 8.300 nan 0.000 0.562 245 L N 1.174 122.467 121.223 0.117 0.000 2.079 245 L HA -0.268 4.072 4.340 0.000 0.000 0.210 245 L C 2.205 179.107 176.870 0.054 0.000 1.081 245 L CA 1.593 56.480 54.840 0.079 0.000 0.752 245 L CB -0.432 41.653 42.059 0.043 0.000 0.896 245 L HN 0.315 nan 8.230 nan 0.000 0.433 246 N N -1.169 117.549 118.700 0.029 0.000 2.521 246 N HA -0.118 4.622 4.740 0.000 0.000 0.188 246 N C 1.357 176.882 175.510 0.026 0.000 1.146 246 N CA 0.794 53.852 53.050 0.014 0.000 0.893 246 N CB -0.843 37.635 38.487 -0.014 0.000 0.975 246 N HN 0.212 nan 8.380 nan 0.000 0.451 247 c N 0.061 118.699 118.600 0.063 0.000 2.563 247 c HA 0.257 4.827 4.570 0.000 0.000 0.268 247 c C 1.042 175.174 174.090 0.071 0.000 1.365 247 c CA -0.196 56.178 56.329 0.076 0.000 1.754 247 c CB -1.045 41.543 42.510 0.130 0.000 1.932 247 c HN 0.425 nan 8.230 nan 0.000 0.536 248 V N -0.877 119.077 119.914 0.066 0.000 2.628 248 V HA 0.675 4.795 4.120 0.000 0.000 0.306 248 V C -2.679 173.443 176.094 0.047 0.000 1.045 248 V CA -2.053 60.282 62.300 0.059 0.000 0.905 248 V CB 1.320 33.180 31.823 0.063 0.000 0.997 248 V HN -0.022 nan 8.190 nan 0.000 0.436 249 P HA 0.216 nan 4.420 nan 0.000 0.274 249 P C 0.646 177.966 177.300 0.034 0.000 1.246 249 P CA -0.121 63.000 63.100 0.035 0.000 0.795 249 P CB 1.078 32.799 31.700 0.035 0.000 1.006 250 E N 1.200 121.416 120.200 0.027 0.000 2.147 250 E HA -0.250 4.100 4.350 0.000 0.000 0.199 250 E C 1.200 177.816 176.600 0.028 0.000 1.005 250 E CA 1.788 58.202 56.400 0.024 0.000 0.810 250 E CB -0.058 29.653 29.700 0.018 0.000 0.736 250 E HN 0.403 nan 8.360 nan 0.000 0.460 251 E N -0.011 120.206 120.200 0.029 0.000 2.265 251 E HA -0.094 4.256 4.350 0.000 0.000 0.196 251 E C 1.819 178.445 176.600 0.043 0.000 0.996 251 E CA 0.751 57.170 56.400 0.032 0.000 0.832 251 E CB -0.053 29.666 29.700 0.031 0.000 0.756 251 E HN 0.330 nan 8.360 nan 0.000 0.491 252 L N -0.171 121.081 121.223 0.049 0.000 2.640 252 L HA 0.180 4.520 4.340 0.000 0.000 0.230 252 L C 2.044 178.946 176.870 0.053 0.000 1.123 252 L CA 0.032 54.909 54.840 0.060 0.000 0.900 252 L CB 0.029 42.129 42.059 0.068 0.000 1.146 252 L HN 0.016 nan 8.230 nan 0.000 0.484 253 K N 1.080 121.506 120.400 0.043 0.000 2.057 253 K HA -0.182 4.138 4.320 0.000 0.000 0.206 253 K C 1.674 178.295 176.600 0.035 0.000 1.050 253 K CA 1.368 57.678 56.287 0.039 0.000 0.935 253 K CB 0.276 32.796 32.500 0.033 0.000 0.715 253 K HN 0.118 nan 8.250 nan 0.000 0.439 254 E N 0.164 120.384 120.200 0.034 0.000 2.038 254 E HA -0.157 4.193 4.350 0.000 0.000 0.195 254 E C 1.979 178.600 176.600 0.035 0.000 1.000 254 E CA 2.181 58.599 56.400 0.030 0.000 0.803 254 E CB -0.480 29.237 29.700 0.027 0.000 0.750 254 E HN 0.292 nan 8.360 nan 0.000 0.448 255 T N 0.918 115.503 114.554 0.050 0.000 2.777 255 T HA -0.105 4.245 4.350 0.000 0.000 0.266 255 T C 1.750 176.469 174.700 0.031 0.000 1.040 255 T CA 0.912 63.052 62.100 0.065 0.000 1.141 255 T CB -0.287 68.659 68.868 0.130 0.000 0.868 255 T HN 0.026 nan 8.240 nan 0.000 0.444 256 L N 1.002 122.242 121.223 0.027 0.000 2.012 256 L HA 0.012 4.352 4.340 0.000 0.000 0.210 256 L C 2.105 178.982 176.870 0.013 0.000 1.073 256 L CA 1.710 56.557 54.840 0.011 0.000 0.748 256 L CB -0.660 41.416 42.059 0.029 0.000 0.891 256 L HN 0.246 nan 8.230 nan 0.000 0.431 257 L N -1.096 120.141 121.223 0.023 0.000 2.109 257 L HA -0.149 4.191 4.340 0.000 0.000 0.207 257 L C 2.528 179.406 176.870 0.012 0.000 1.086 257 L CA 1.210 56.063 54.840 0.022 0.000 0.760 257 L CB -0.483 41.590 42.059 0.024 0.000 0.910 257 L HN 0.228 nan 8.230 nan 0.000 0.437 258 K N -0.133 120.274 120.400 0.011 0.000 2.098 258 K HA -0.056 4.264 4.320 0.000 0.000 0.203 258 K C 1.628 178.224 176.600 -0.006 0.000 1.051 258 K CA 1.003 57.294 56.287 0.006 0.000 0.957 258 K CB 0.136 32.642 32.500 0.011 0.000 0.738 258 K HN 0.308 nan 8.250 nan 0.000 0.447 259 E N 0.306 120.498 120.200 -0.014 0.000 2.473 259 E HA 0.071 4.421 4.350 0.000 0.000 0.204 259 E C -0.487 176.064 176.600 -0.083 0.000 0.994 259 E CA -0.061 56.310 56.400 -0.048 0.000 0.945 259 E CB 0.565 30.240 29.700 -0.042 0.000 0.990 259 E HN 0.075 nan 8.360 nan 0.000 0.493 260 K N 1.039 121.406 120.400 -0.055 0.000 3.096 260 K HA -0.208 4.112 4.320 0.000 0.000 0.266 260 K C -0.559 175.982 176.600 -0.097 0.000 1.043 260 K CA 0.592 56.849 56.287 -0.051 0.000 0.758 260 K CB -0.983 31.501 32.500 -0.027 0.000 1.260 260 K HN 0.109 nan 8.250 nan 0.000 0.481 261 R N 0.108 120.519 120.500 -0.149 0.000 2.698 261 R HA 0.497 4.837 4.340 0.000 0.000 0.275 261 R C -0.662 175.510 176.300 -0.213 0.000 1.001 261 R CA -1.049 54.900 56.100 -0.252 0.000 0.896 261 R CB 1.493 31.427 30.300 -0.610 0.000 1.218 261 R HN -0.031 nan 8.270 nan 0.000 0.462 262 I N 3.131 123.600 120.570 -0.168 0.000 2.382 262 I HA 0.257 4.427 4.170 0.000 0.000 0.286 262 I C -0.615 175.474 176.117 -0.046 0.000 1.002 262 I CA -0.797 60.463 61.300 -0.068 0.000 1.135 262 I CB 0.945 38.936 38.000 -0.015 0.000 1.288 262 I HN 0.513 nan 8.210 nan 0.000 0.448 263 Y N 6.294 126.660 120.300 0.109 0.000 2.359 263 Y HA 0.300 4.850 4.550 0.000 0.000 0.330 263 Y C 0.362 176.346 175.900 0.139 0.000 1.143 263 Y CA -0.045 58.144 58.100 0.149 0.000 1.318 263 Y CB 0.934 39.459 38.460 0.109 0.000 1.234 263 Y HN 0.335 nan 8.280 nan 0.000 0.522 264 I N 3.898 124.669 120.570 0.334 0.000 2.464 264 I HA 0.191 4.361 4.170 0.000 0.000 0.277 264 I C -0.900 175.375 176.117 0.263 0.000 1.040 264 I CA -0.633 60.799 61.300 0.220 0.000 1.153 264 I CB 0.655 38.715 38.000 0.101 0.000 1.274 264 I HN 0.444 nan 8.210 nan 0.000 0.469 265 D N 5.690 126.228 120.400 0.231 0.000 2.308 265 D HA 0.362 5.002 4.640 0.000 0.000 0.251 265 D C -0.047 176.354 176.300 0.169 0.000 1.127 265 D CA 0.044 54.163 54.000 0.199 0.000 0.876 265 D CB 1.810 42.691 40.800 0.135 0.000 1.176 265 D HN 0.285 nan 8.370 nan 0.000 0.446 266 V N 0.024 120.044 119.914 0.178 0.000 2.628 266 V HA 0.621 4.741 4.120 0.000 0.000 0.306 266 V C -0.717 175.468 176.094 0.151 0.000 1.045 266 V CA -1.101 61.273 62.300 0.122 0.000 0.905 266 V CB 1.692 33.524 31.823 0.015 0.000 0.997 266 V HN 0.282 nan 8.190 nan 0.000 0.436 267 F N 3.415 123.357 119.950 -0.012 0.000 2.404 267 F HA 0.782 5.309 4.527 0.000 0.000 0.339 267 F C 0.161 175.985 175.800 0.040 0.000 1.105 267 F CA 0.245 58.219 58.000 -0.042 0.000 1.087 267 F CB 1.655 40.540 39.000 -0.191 0.000 1.143 267 F HN 0.924 nan 8.300 nan 0.000 0.491 268 T N 2.900 116.882 114.554 -0.953 0.000 2.933 268 T HA 0.285 4.635 4.350 0.000 0.000 0.305 268 T C 0.460 174.662 174.700 -0.829 0.000 1.092 268 T CA 0.023 61.736 62.100 -0.645 0.000 1.008 268 T CB 1.282 70.008 68.868 -0.237 0.000 1.102 268 T HN 0.766 nan 8.240 nan 0.000 0.469 269 T N 1.451 115.750 114.554 -0.425 0.000 3.107 269 T HA 0.278 4.629 4.350 0.000 0.000 0.249 269 T C 0.710 175.335 174.700 -0.126 0.000 1.096 269 T CA -0.158 61.817 62.100 -0.209 0.000 1.012 269 T CB 0.035 68.901 68.868 -0.004 0.000 0.977 269 T HN 0.348 nan 8.240 nan 0.000 0.527 270 R N 1.643 122.064 120.500 -0.132 0.000 2.886 270 R HA 0.284 4.624 4.340 0.000 0.000 0.306 270 R C -2.181 174.077 176.300 -0.071 0.000 1.300 270 R CA -2.181 53.870 56.100 -0.082 0.000 1.441 270 R CB 0.702 30.969 30.300 -0.055 0.000 1.328 270 R HN 0.305 nan 8.270 nan 0.000 0.629 271 P HA -0.130 nan 4.420 nan 0.000 0.226 271 P C 0.503 177.778 177.300 -0.041 0.000 1.153 271 P CA 0.925 63.989 63.100 -0.060 0.000 0.777 271 P CB 0.288 31.946 31.700 -0.069 0.000 0.794 272 D N 0.278 120.649 120.400 -0.048 0.000 2.309 272 D HA -0.126 4.514 4.640 0.000 0.000 0.212 272 D C 1.264 177.563 176.300 -0.001 0.000 0.968 272 D CA 1.567 55.541 54.000 -0.044 0.000 0.882 272 D CB -1.374 39.391 40.800 -0.059 0.000 0.918 272 D HN 0.268 nan 8.370 nan 0.000 0.503 273 T N -2.976 111.586 114.554 0.013 0.000 3.105 273 T HA 0.176 4.527 4.350 0.000 0.000 0.253 273 T C 1.657 176.435 174.700 0.130 0.000 1.047 273 T CA 0.062 62.202 62.100 0.067 0.000 0.944 273 T CB 0.120 69.023 68.868 0.058 0.000 1.016 273 T HN -0.004 nan 8.240 nan 0.000 0.544 274 V N 0.736 120.714 119.914 0.107 0.000 2.469 274 V HA -0.044 4.076 4.120 0.000 0.000 0.251 274 V C 1.815 177.937 176.094 0.048 0.000 1.064 274 V CA 1.630 63.967 62.300 0.061 0.000 1.066 274 V CB -0.898 30.891 31.823 -0.056 0.000 0.667 274 V HN 0.605 nan 8.190 nan 0.000 0.461 275 F N 0.998 120.992 119.950 0.073 0.000 2.451 275 F HA 0.124 4.651 4.527 0.000 0.000 0.299 275 F C 2.162 178.020 175.800 0.097 0.000 1.101 275 F CA 1.153 59.208 58.000 0.091 0.000 1.436 275 F CB -0.611 38.438 39.000 0.082 0.000 1.074 275 F HN 0.301 nan 8.300 nan 0.000 0.553 276 G N -0.501 108.453 108.800 0.257 0.000 3.088 276 G HA2 0.322 4.282 3.960 0.000 0.000 0.217 276 G HA3 0.322 4.282 3.960 0.000 0.000 0.217 276 G C 0.471 175.454 174.900 0.138 0.000 1.159 276 G CA 0.197 45.416 45.100 0.198 0.000 0.760 276 G HN 0.305 nan 8.290 nan 0.000 0.550 277 A N 0.972 123.868 122.820 0.127 0.000 2.484 277 A HA 0.480 4.800 4.320 0.000 0.000 0.268 277 A C 1.447 179.087 177.584 0.093 0.000 1.114 277 A CA 0.729 52.805 52.037 0.064 0.000 0.780 277 A CB 0.180 19.254 19.000 0.124 0.000 1.061 277 A HN 0.406 nan 8.150 nan 0.000 0.505 278 T N -0.511 114.086 114.554 0.072 0.000 3.010 278 T HA 0.497 4.847 4.350 0.000 0.000 0.257 278 T C 0.009 174.931 174.700 0.369 0.000 1.020 278 T CA 0.415 62.643 62.100 0.213 0.000 0.938 278 T CB -0.552 68.466 68.868 0.251 0.000 1.049 278 T HN 1.224 nan 8.240 nan 0.000 0.522 279 F N -1.073 118.891 119.950 0.023 0.000 2.773 279 F HA 0.779 5.306 4.527 0.000 0.000 0.314 279 F C -2.049 173.705 175.800 -0.076 0.000 1.160 279 F CA -1.908 56.101 58.000 0.015 0.000 0.920 279 F CB 1.045 40.046 39.000 0.000 0.000 1.323 279 F HN -0.188 nan 8.300 nan 0.000 0.457 280 V N 1.931 121.873 119.914 0.047 0.000 2.680 280 V HA 0.773 4.893 4.120 0.000 0.000 0.309 280 V C -0.920 175.178 176.094 0.006 0.000 1.052 280 V CA -0.870 61.329 62.300 -0.169 0.000 0.908 280 V CB 1.828 33.508 31.823 -0.237 0.000 1.001 280 V HN 0.775 nan 8.190 nan 0.000 0.431 281 V N 5.452 125.293 119.914 -0.122 0.000 2.487 281 V HA 0.502 4.622 4.120 0.000 0.000 0.298 281 V C -0.746 175.273 176.094 -0.125 0.000 1.028 281 V CA -0.624 61.622 62.300 -0.090 0.000 0.860 281 V CB 1.754 33.436 31.823 -0.236 0.000 0.991 281 V HN 0.561 nan 8.190 nan 0.000 0.427 282 L N 3.844 125.015 121.223 -0.085 0.000 2.307 282 L HA 0.730 5.070 4.340 0.000 0.000 0.282 282 L C 0.810 177.703 176.870 0.038 0.000 1.051 282 L CA -0.009 54.785 54.840 -0.077 0.000 0.804 282 L CB 1.336 43.294 42.059 -0.167 0.000 1.197 282 L HN 0.799 nan 8.230 nan 0.000 0.431 283 A N 4.998 127.901 122.820 0.138 0.000 2.555 283 A HA 0.294 4.614 4.320 0.000 0.000 0.233 283 A C -1.467 176.215 177.584 0.163 0.000 1.060 283 A CA -0.500 51.637 52.037 0.167 0.000 0.759 283 A CB -0.473 18.692 19.000 0.276 0.000 0.995 283 A HN 0.739 nan 8.150 nan 0.000 0.506 284 P HA -0.136 nan 4.420 nan 0.000 0.218 284 P C 0.504 177.797 177.300 -0.012 0.000 1.148 284 P CA 1.579 64.722 63.100 0.073 0.000 0.822 284 P CB 0.113 31.743 31.700 -0.116 0.000 0.784 285 E N -2.659 117.497 120.200 -0.075 0.000 2.489 285 E HA -0.050 4.300 4.350 0.000 0.000 0.193 285 E C 0.775 177.151 176.600 -0.374 0.000 1.057 285 E CA -0.036 56.225 56.400 -0.232 0.000 0.866 285 E CB -0.812 28.693 29.700 -0.326 0.000 0.916 285 E HN 0.369 nan 8.360 nan 0.000 0.500 286 H N 1.484 120.407 119.070 -0.244 0.000 3.070 286 H HA -0.013 4.543 4.556 0.000 0.000 0.313 286 H C -1.653 173.616 175.328 -0.099 0.000 0.997 286 H CA -1.371 54.602 56.048 -0.125 0.000 1.438 286 H CB 1.071 30.893 29.762 0.101 0.000 1.455 286 H HN -0.090 nan 8.280 nan 0.000 0.575 287 P HA -0.133 nan 4.420 nan 0.000 0.218 287 P C 1.591 178.989 177.300 0.163 0.000 1.146 287 P CA 0.998 64.104 63.100 0.011 0.000 0.813 287 P CB 0.209 31.885 31.700 -0.039 0.000 0.778 288 L N -1.911 119.559 121.223 0.412 0.000 2.492 288 L HA -0.049 4.291 4.340 0.000 0.000 0.223 288 L C 2.132 179.055 176.870 0.089 0.000 1.132 288 L CA 0.320 55.290 54.840 0.218 0.000 0.850 288 L CB -0.501 41.660 42.059 0.170 0.000 0.966 288 L HN -0.125 nan 8.230 nan 0.000 0.454 289 V N 1.156 121.125 119.914 0.091 0.000 2.255 289 V HA -0.189 3.931 4.120 0.000 0.000 0.247 289 V C -0.062 176.021 176.094 -0.018 0.000 1.051 289 V CA 2.211 64.515 62.300 0.008 0.000 1.018 289 V CB -1.616 30.220 31.823 0.022 0.000 0.641 289 V HN 0.394 nan 8.190 nan 0.000 0.445 290 P HA -0.059 nan 4.420 nan 0.000 0.219 290 P C 1.895 179.276 177.300 0.135 0.000 1.150 290 P CA 1.217 64.365 63.100 0.079 0.000 0.814 290 P CB -0.070 31.701 31.700 0.118 0.000 0.787 291 V N 0.678 120.645 119.914 0.088 0.000 2.261 291 V HA -0.228 3.892 4.120 0.000 0.000 0.246 291 V C 2.790 178.917 176.094 0.055 0.000 1.047 291 V CA 1.731 64.079 62.300 0.079 0.000 1.015 291 V CB -1.323 30.541 31.823 0.068 0.000 0.642 291 V HN 0.007 nan 8.190 nan 0.000 0.446 292 L N -0.006 121.222 121.223 0.008 0.000 2.141 292 L HA -0.092 4.248 4.340 0.000 0.000 0.209 292 L C 2.699 179.522 176.870 -0.078 0.000 1.094 292 L CA 1.324 56.132 54.840 -0.053 0.000 0.763 292 L CB -0.802 41.201 42.059 -0.094 0.000 0.908 292 L HN 0.360 nan 8.230 nan 0.000 0.437 293 A N -0.783 121.999 122.820 -0.064 0.000 1.933 293 A HA -0.265 4.055 4.320 0.000 0.000 0.218 293 A C 2.499 180.184 177.584 0.168 0.000 1.175 293 A CA 1.708 53.702 52.037 -0.072 0.000 0.628 293 A CB -1.179 17.662 19.000 -0.265 0.000 0.814 293 A HN 0.577 nan 8.150 nan 0.000 0.444 294 c N -0.386 118.372 118.600 0.264 0.000 2.432 294 c HA -0.077 4.493 4.570 0.000 0.000 0.277 294 c C 2.546 176.719 174.090 0.138 0.000 1.249 294 c CA 1.152 57.601 56.329 0.199 0.000 1.725 294 c CB -1.367 41.222 42.510 0.131 0.000 2.028 294 c HN 0.597 nan 8.230 nan 0.000 0.477 295 I N 1.110 121.749 120.570 0.114 0.000 2.226 295 I HA -0.060 4.111 4.170 0.000 0.000 0.245 295 I C 2.769 178.930 176.117 0.073 0.000 1.100 295 I CA 1.757 63.133 61.300 0.127 0.000 1.374 295 I CB -0.903 37.069 38.000 -0.048 0.000 1.057 295 I HN 0.530 nan 8.210 nan 0.000 0.413 296 G N 0.089 108.863 108.800 -0.043 0.000 2.408 296 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 296 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 296 G C 1.544 176.414 174.900 -0.050 0.000 1.150 296 G CA 0.713 45.734 45.100 -0.131 0.000 0.776 296 G HN 0.472 nan 8.290 nan 0.000 0.542 297 E N 0.220 120.430 120.200 0.017 0.000 2.077 297 E HA -0.184 4.166 4.350 0.000 0.000 0.193 297 E C 2.511 179.145 176.600 0.057 0.000 0.989 297 E CA 0.939 57.366 56.400 0.045 0.000 0.800 297 E CB -0.094 29.659 29.700 0.088 0.000 0.746 297 E HN 0.277 nan 8.360 nan 0.000 0.452 298 R N 0.464 121.025 120.500 0.101 0.000 2.120 298 R HA -0.051 4.289 4.340 0.000 0.000 0.234 298 R C 2.195 178.592 176.300 0.162 0.000 1.123 298 R CA 1.119 57.290 56.100 0.118 0.000 0.975 298 R CB -0.293 30.130 30.300 0.204 0.000 0.866 298 R HN 0.270 nan 8.270 nan 0.000 0.446 299 L N -1.017 120.329 121.223 0.205 0.000 2.478 299 L HA 0.203 4.543 4.340 0.000 0.000 0.223 299 L C 1.188 178.120 176.870 0.103 0.000 1.140 299 L CA 0.589 55.533 54.840 0.174 0.000 0.842 299 L CB -0.108 42.041 42.059 0.150 0.000 0.953 299 L HN 0.580 nan 8.230 nan 0.000 0.452 300 G N 0.177 109.018 108.800 0.070 0.000 2.143 300 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 300 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 300 G C 0.605 175.536 174.900 0.053 0.000 0.991 300 G CA 0.503 45.634 45.100 0.052 0.000 0.689 300 G HN 0.398 nan 8.290 nan 0.000 0.522 301 N N 0.048 118.768 118.700 0.033 0.000 2.368 301 N HA 0.437 5.177 4.740 0.000 0.000 0.178 301 N C 0.948 176.408 175.510 -0.084 0.000 1.076 301 N CA 0.996 54.072 53.050 0.043 0.000 0.889 301 N CB 0.532 39.059 38.487 0.067 0.000 1.040 301 N HN 0.954 nan 8.380 nan 0.000 0.463 302 A N -0.210 122.515 122.820 -0.159 0.000 2.380 302 A HA 0.533 4.853 4.320 0.000 0.000 0.315 302 A C -0.651 176.876 177.584 -0.095 0.000 1.101 302 A CA -0.592 51.304 52.037 -0.236 0.000 0.771 302 A CB 1.364 20.137 19.000 -0.379 0.000 1.287 302 A HN 0.223 nan 8.150 nan 0.000 0.436 303 C N 2.685 121.929 119.300 -0.093 0.000 2.225 303 C HA 0.455 4.915 4.460 0.000 0.000 0.328 303 C C 1.205 176.182 174.990 -0.021 0.000 1.187 303 C CA -0.453 58.549 59.018 -0.026 0.000 1.665 303 C CB -1.864 25.863 27.740 -0.022 0.000 2.253 303 C HN 0.912 nan 8.230 nan 0.000 0.497 304 Y N 4.182 124.445 120.300 -0.063 0.000 2.165 304 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 304 Y C 2.553 178.438 175.900 -0.026 0.000 1.155 304 Y CA 2.704 60.773 58.100 -0.052 0.000 1.164 304 Y CB 0.123 38.560 38.460 -0.038 0.000 0.978 304 Y HN 0.800 nan 8.280 nan 0.000 0.513 305 S N -0.726 115.065 115.700 0.151 0.000 2.399 305 S HA -0.203 4.267 4.470 0.000 0.000 0.231 305 S C 1.653 176.262 174.600 0.013 0.000 1.022 305 S CA 1.463 59.718 58.200 0.093 0.000 0.983 305 S CB -0.521 62.731 63.200 0.088 0.000 0.803 305 S HN 0.449 nan 8.310 nan 0.000 0.480 306 D N 1.503 121.895 120.400 -0.013 0.000 2.117 306 D HA -0.022 4.618 4.640 0.000 0.000 0.197 306 D C 2.081 178.361 176.300 -0.033 0.000 0.987 306 D CA 0.941 54.931 54.000 -0.016 0.000 0.829 306 D CB -0.484 40.290 40.800 -0.042 0.000 0.961 306 D HN 0.337 nan 8.370 nan 0.000 0.460 307 V N 0.604 120.433 119.914 -0.142 0.000 2.307 307 V HA -0.191 3.929 4.120 0.000 0.000 0.245 307 V C 2.406 178.442 176.094 -0.098 0.000 1.045 307 V CA 1.620 63.820 62.300 -0.167 0.000 1.024 307 V CB -0.414 31.187 31.823 -0.371 0.000 0.651 307 V HN 0.184 nan 8.190 nan 0.000 0.449 308 E N 0.403 120.486 120.200 -0.195 0.000 2.051 308 E HA -0.250 4.100 4.350 0.000 0.000 0.192 308 E C 2.116 178.714 176.600 -0.003 0.000 0.991 308 E CA 1.545 57.888 56.400 -0.095 0.000 0.799 308 E CB -0.067 29.620 29.700 -0.021 0.000 0.748 308 E HN 0.574 nan 8.360 nan 0.000 0.449 309 N N 0.120 118.839 118.700 0.031 0.000 2.104 309 N HA -0.184 4.556 4.740 0.000 0.000 0.190 309 N C 1.581 177.144 175.510 0.089 0.000 1.024 309 N CA 1.010 54.094 53.050 0.057 0.000 0.853 309 N CB -0.552 37.977 38.487 0.070 0.000 1.008 309 N HN 0.207 nan 8.380 nan 0.000 0.424 310 F N 1.843 121.780 119.950 -0.022 0.000 2.075 310 F HA -0.148 4.379 4.527 0.000 0.000 0.297 310 F C 2.142 177.940 175.800 -0.004 0.000 1.113 310 F CA 0.991 58.991 58.000 0.001 0.000 1.218 310 F CB -0.511 38.489 39.000 0.001 0.000 0.984 310 F HN -0.210 nan 8.300 nan 0.000 0.472 311 V N 0.675 120.511 119.914 -0.129 0.000 2.332 311 V HA -0.273 3.847 4.120 0.000 0.000 0.248 311 V C 2.482 178.455 176.094 -0.202 0.000 1.055 311 V CA 2.178 64.343 62.300 -0.225 0.000 1.038 311 V CB -0.698 31.079 31.823 -0.077 0.000 0.651 311 V HN 0.312 nan 8.190 nan 0.000 0.450 312 E N 0.101 120.233 120.200 -0.114 0.000 2.077 312 E HA -0.228 4.122 4.350 0.000 0.000 0.193 312 E C 2.211 178.754 176.600 -0.096 0.000 0.989 312 E CA 1.271 57.624 56.400 -0.079 0.000 0.800 312 E CB -0.266 29.415 29.700 -0.032 0.000 0.746 312 E HN 0.592 nan 8.360 nan 0.000 0.452 313 K N 0.080 120.412 120.400 -0.113 0.000 2.057 313 K HA -0.096 4.224 4.320 0.000 0.000 0.207 313 K C 2.049 178.558 176.600 -0.152 0.000 1.049 313 K CA 1.066 57.294 56.287 -0.098 0.000 0.931 313 K CB 0.046 32.511 32.500 -0.058 0.000 0.714 313 K HN -0.006 nan 8.250 nan 0.000 0.440 314 M N 1.130 120.554 119.600 -0.294 0.000 2.229 314 M HA -0.129 4.351 4.480 0.000 0.000 0.264 314 M C 1.709 177.916 176.300 -0.155 0.000 1.063 314 M CA 1.519 56.649 55.300 -0.284 0.000 1.114 314 M CB -0.613 31.686 32.600 -0.500 0.000 1.387 314 M HN 0.109 nan 8.290 nan 0.000 0.420 315 K N 0.308 120.626 120.400 -0.136 0.000 2.218 315 K HA -0.175 4.145 4.320 0.000 0.000 0.205 315 K C 1.793 178.360 176.600 -0.055 0.000 1.046 315 K CA 1.157 57.394 56.287 -0.083 0.000 0.933 315 K CB -0.110 32.348 32.500 -0.070 0.000 0.728 315 K HN 0.412 nan 8.250 nan 0.000 0.454 316 K N -0.502 119.866 120.400 -0.054 0.000 2.400 316 K HA 0.107 4.427 4.320 0.000 0.000 0.194 316 K C 0.423 177.011 176.600 -0.019 0.000 1.033 316 K CA 0.195 56.464 56.287 -0.030 0.000 1.021 316 K CB 0.307 32.793 32.500 -0.023 0.000 0.808 316 K HN 0.046 nan 8.250 nan 0.000 0.505 317 M N 1.649 121.234 119.600 -0.025 0.000 2.233 317 M HA 0.111 4.591 4.480 0.000 0.000 0.355 317 M C 0.520 176.823 176.300 0.004 0.000 1.191 317 M CA -0.216 55.081 55.300 -0.005 0.000 1.101 317 M CB 1.195 33.793 32.600 -0.003 0.000 1.592 317 M HN -0.029 nan 8.290 nan 0.000 0.461 318 S N 1.846 117.556 115.700 0.016 0.000 2.608 318 S HA 0.211 4.681 4.470 0.000 0.000 0.261 318 S C 1.100 175.720 174.600 0.034 0.000 1.314 318 S CA -0.259 57.955 58.200 0.022 0.000 0.992 318 S CB 0.515 63.729 63.200 0.023 0.000 0.935 318 S HN 0.697 nan 8.310 nan 0.000 0.564 319 T N 1.007 115.583 114.554 0.037 0.000 2.720 319 T HA -0.153 4.197 4.350 0.000 0.000 0.268 319 T C 1.909 176.642 174.700 0.054 0.000 1.037 319 T CA 1.733 63.862 62.100 0.048 0.000 1.144 319 T CB -0.437 68.459 68.868 0.046 0.000 0.864 319 T HN 0.688 nan 8.240 nan 0.000 0.444 320 R N 1.064 121.592 120.500 0.046 0.000 2.083 320 R HA -0.119 4.221 4.340 0.000 0.000 0.237 320 R C 2.194 178.527 176.300 0.055 0.000 1.137 320 R CA 1.763 57.891 56.100 0.047 0.000 0.951 320 R CB -0.159 30.164 30.300 0.037 0.000 0.851 320 R HN 0.480 nan 8.270 nan 0.000 0.434 321 E N -0.471 119.760 120.200 0.051 0.000 2.338 321 E HA -0.149 4.201 4.350 0.000 0.000 0.197 321 E C 1.880 178.528 176.600 0.079 0.000 1.007 321 E CA 0.807 57.241 56.400 0.057 0.000 0.849 321 E CB 0.128 29.855 29.700 0.045 0.000 0.774 321 E HN 0.334 nan 8.360 nan 0.000 0.506 322 R N -0.438 120.114 120.500 0.087 0.000 2.290 322 R HA 0.036 4.376 4.340 0.000 0.000 0.197 322 R C 1.710 178.105 176.300 0.158 0.000 0.913 322 R CA 1.296 57.469 56.100 0.121 0.000 1.040 322 R CB 0.530 30.891 30.300 0.102 0.000 0.992 322 R HN 0.167 nan 8.270 nan 0.000 0.500 323 T N -3.726 110.904 114.554 0.127 0.000 2.969 323 T HA 0.246 4.596 4.350 0.000 0.000 0.258 323 T C 0.799 175.559 174.700 0.101 0.000 0.962 323 T CA -0.304 61.874 62.100 0.132 0.000 0.903 323 T CB 0.275 69.209 68.868 0.110 0.000 1.177 323 T HN -0.094 nan 8.240 nan 0.000 0.511 324 M N 3.818 123.468 119.600 0.084 0.000 3.070 324 M HA 0.172 4.652 4.480 0.000 0.000 0.275 324 M C -0.405 175.939 176.300 0.072 0.000 1.510 324 M CA 0.074 55.413 55.300 0.066 0.000 1.608 324 M CB -0.139 32.493 32.600 0.053 0.000 1.266 324 M HN 0.353 nan 8.290 nan 0.000 0.514 325 E N 0.668 120.911 120.200 0.072 0.000 1.865 325 E HA 0.090 4.440 4.350 0.000 0.000 0.269 325 E C -0.041 176.591 176.600 0.054 0.000 1.177 325 E CA -0.154 56.291 56.400 0.075 0.000 0.932 325 E CB 0.465 30.203 29.700 0.064 0.000 1.066 325 E HN 0.396 nan 8.360 nan 0.000 0.405 326 E N 2.198 122.430 120.200 0.052 0.000 2.583 326 E HA 0.088 4.438 4.350 0.000 0.000 0.213 326 E C -0.715 175.901 176.600 0.026 0.000 0.989 326 E CA -0.030 56.391 56.400 0.035 0.000 0.991 326 E CB 0.618 30.336 29.700 0.030 0.000 1.040 326 E HN 0.435 nan 8.360 nan 0.000 0.481 327 D N 0.587 121.013 120.400 0.043 0.000 3.785 327 D HA -0.008 4.632 4.640 0.000 0.000 0.241 327 D C -1.066 175.292 176.300 0.097 0.000 1.488 327 D CA -0.135 53.883 54.000 0.030 0.000 0.912 327 D CB 0.261 41.075 40.800 0.022 0.000 1.418 327 D HN 0.030 nan 8.370 nan 0.000 0.749 328 K N 0.948 121.425 120.400 0.128 0.000 2.599 328 K HA -0.130 4.190 4.320 0.000 0.000 0.275 328 K C 0.431 177.257 176.600 0.377 0.000 0.983 328 K CA 0.948 57.406 56.287 0.284 0.000 1.076 328 K CB 0.880 33.564 32.500 0.306 0.000 0.822 328 K HN 0.322 nan 8.250 nan 0.000 0.485 329 E N 0.372 120.900 120.200 0.546 0.000 2.272 329 E HA 0.524 4.874 4.350 0.000 0.000 0.269 329 E C -0.866 176.063 176.600 0.547 0.000 0.877 329 E CA -0.711 56.025 56.400 0.559 0.000 0.755 329 E CB 1.774 31.769 29.700 0.492 0.000 1.192 329 E HN 0.689 nan 8.360 nan 0.000 0.422 330 G N 0.939 109.870 108.800 0.219 0.000 2.645 330 G HA2 0.605 4.565 3.960 0.000 0.000 0.292 330 G HA3 0.605 4.565 3.960 0.000 0.000 0.292 330 G C -1.247 173.435 174.900 -0.364 0.000 1.415 330 G CA -0.232 44.760 45.100 -0.181 0.000 0.785 330 G HN 0.657 nan 8.290 nan 0.000 0.483 331 V N -2.581 117.127 119.914 -0.343 0.000 2.888 331 V HA 0.790 4.910 4.120 0.000 0.000 0.309 331 V C -1.156 174.526 176.094 -0.688 0.000 1.114 331 V CA -1.192 60.834 62.300 -0.457 0.000 0.940 331 V CB 1.663 33.201 31.823 -0.475 0.000 1.021 331 V HN 1.021 nan 8.190 nan 0.000 0.426 332 F N 4.034 123.146 119.950 -1.397 0.000 2.427 332 F HA 0.601 5.128 4.527 0.000 0.000 0.352 332 F C 0.791 176.107 175.800 -0.805 0.000 1.100 332 F CA -1.332 55.663 58.000 -1.675 0.000 1.191 332 F CB 1.234 39.247 39.000 -1.645 0.000 1.128 332 F HN 0.572 nan 8.300 nan 0.000 0.533 333 L N 5.313 125.956 121.223 -0.966 0.000 2.558 333 L HA 0.173 4.513 4.340 0.000 0.000 0.225 333 L C 1.638 177.902 176.870 -1.010 0.000 1.128 333 L CA 0.681 55.058 54.840 -0.771 0.000 0.868 333 L CB -0.802 40.996 42.059 -0.434 0.000 1.006 333 L HN 1.037 nan 8.230 nan 0.000 0.454 334 G N 0.922 108.473 108.800 -2.082 0.000 2.143 334 G HA2 -0.244 3.716 3.960 0.000 0.000 0.249 334 G HA3 -0.244 3.716 3.960 0.000 0.000 0.249 334 G C 0.198 174.672 174.900 -0.710 0.000 0.981 334 G CA 0.225 44.411 45.100 -1.523 0.000 0.665 334 G HN 0.280 nan 8.290 nan 0.000 0.528 335 V N -3.319 116.215 119.914 -0.633 0.000 3.074 335 V HA 0.926 5.046 4.120 0.000 0.000 0.314 335 V C -0.561 175.366 176.094 -0.278 0.000 1.117 335 V CA -2.219 59.933 62.300 -0.247 0.000 1.014 335 V CB 1.793 33.512 31.823 -0.173 0.000 1.057 335 V HN 0.379 nan 8.190 nan 0.000 0.438 336 Y N 1.059 121.400 120.300 0.069 0.000 2.350 336 Y HA 0.818 5.369 4.550 0.000 0.000 0.338 336 Y C 0.543 176.468 175.900 0.041 0.000 0.961 336 Y CA -0.233 57.929 58.100 0.104 0.000 1.100 336 Y CB 1.948 40.471 38.460 0.104 0.000 1.179 336 Y HN 1.062 nan 8.280 nan 0.000 0.454 337 A N 2.043 124.962 122.820 0.166 0.000 2.310 337 A HA 0.598 4.918 4.320 0.000 0.000 0.299 337 A C -0.070 177.542 177.584 0.048 0.000 1.147 337 A CA -0.567 51.523 52.037 0.088 0.000 0.818 337 A CB 0.212 19.285 19.000 0.122 0.000 1.096 337 A HN 0.695 nan 8.150 nan 0.000 0.495 338 T N 2.737 117.170 114.554 -0.201 0.000 2.794 338 T HA 0.137 4.487 4.350 0.000 0.000 0.296 338 T C 0.423 174.872 174.700 -0.418 0.000 0.949 338 T CA -0.229 61.658 62.100 -0.355 0.000 1.101 338 T CB 0.101 68.583 68.868 -0.643 0.000 0.905 338 T HN 0.647 nan 8.240 nan 0.000 0.516 339 N N 4.745 123.309 118.700 -0.227 0.000 2.420 339 N HA 0.113 4.853 4.740 0.000 0.000 0.262 339 N C -1.345 173.875 175.510 -0.483 0.000 1.144 339 N CA -2.228 50.586 53.050 -0.394 0.000 0.952 339 N CB 1.339 39.772 38.487 -0.090 0.000 1.081 339 N HN 0.248 nan 8.380 nan 0.000 0.480 340 P HA -0.053 nan 4.420 nan 0.000 0.226 340 P C 0.633 177.740 177.300 -0.321 0.000 1.153 340 P CA 0.656 63.538 63.100 -0.363 0.000 0.777 340 P CB 0.283 31.779 31.700 -0.341 0.000 0.794 341 A N 1.345 123.924 122.820 -0.403 0.000 1.930 341 A HA -0.118 4.202 4.320 0.000 0.000 0.215 341 A C 1.737 179.248 177.584 -0.121 0.000 1.176 341 A CA 1.775 53.589 52.037 -0.372 0.000 0.632 341 A CB -0.832 17.522 19.000 -1.076 0.000 0.819 341 A HN 0.372 nan 8.150 nan 0.000 0.445 342 N N -3.775 114.851 118.700 -0.122 0.000 2.118 342 N HA 0.250 4.990 4.740 0.000 0.000 0.226 342 N C 0.862 176.423 175.510 0.084 0.000 1.305 342 N CA 1.023 54.144 53.050 0.118 0.000 0.890 342 N CB -0.123 38.496 38.487 0.220 0.000 1.118 342 N HN 0.751 nan 8.380 nan 0.000 0.511 343 G N 0.138 108.939 108.800 0.001 0.000 2.168 343 G HA2 -0.332 3.628 3.960 0.000 0.000 0.263 343 G HA3 -0.332 3.628 3.960 0.000 0.000 0.263 343 G C -0.458 174.444 174.900 0.003 0.000 0.977 343 G CA 0.419 45.519 45.100 -0.000 0.000 0.659 343 G HN 0.514 nan 8.290 nan 0.000 0.533 344 E N 0.434 120.646 120.200 0.019 0.000 2.373 344 E HA 0.371 4.721 4.350 0.000 0.000 0.267 344 E C 0.279 176.907 176.600 0.046 0.000 1.032 344 E CA 0.036 56.463 56.400 0.046 0.000 0.889 344 E CB 0.578 30.326 29.700 0.080 0.000 0.984 344 E HN 0.305 nan 8.360 nan 0.000 0.425 345 K N 3.363 123.799 120.400 0.060 0.000 2.234 345 K HA 0.366 4.686 4.320 0.000 0.000 0.277 345 K C -0.203 176.532 176.600 0.226 0.000 1.038 345 K CA -0.262 56.090 56.287 0.108 0.000 0.888 345 K CB 0.501 33.025 32.500 0.041 0.000 1.091 345 K HN 0.424 nan 8.250 nan 0.000 0.467 346 I N 0.210 120.964 120.570 0.308 0.000 2.608 346 I HA 0.544 4.714 4.170 0.000 0.000 0.295 346 I C -2.654 173.685 176.117 0.370 0.000 1.049 346 I CA -3.119 58.390 61.300 0.347 0.000 1.063 346 I CB 2.149 40.301 38.000 0.253 0.000 1.248 346 I HN 0.344 nan 8.210 nan 0.000 0.424 347 P HA 0.113 nan 4.420 nan 0.000 0.271 347 P C -0.553 176.943 177.300 0.326 0.000 1.216 347 P CA -0.112 63.050 63.100 0.103 0.000 0.776 347 P CB 1.556 33.269 31.700 0.021 0.000 0.881 348 V N 3.772 123.815 119.914 0.215 0.000 2.370 348 V HA 0.293 4.413 4.120 0.000 0.000 0.279 348 V C -0.147 176.053 176.094 0.178 0.000 1.029 348 V CA -0.171 62.235 62.300 0.177 0.000 0.870 348 V CB 0.367 32.181 31.823 -0.014 0.000 0.984 348 V HN 0.583 nan 8.190 nan 0.000 0.451 349 W N 1.991 123.321 121.300 0.050 0.000 2.736 349 W HA 0.714 5.374 4.660 0.000 0.000 0.355 349 W C 0.339 176.803 176.519 -0.091 0.000 1.102 349 W CA -0.518 56.830 57.345 0.006 0.000 1.164 349 W CB 1.854 31.338 29.460 0.041 0.000 1.422 349 W HN 0.459 nan 8.180 nan 0.000 0.572 350 S N 0.781 116.539 115.700 0.096 0.000 2.532 350 S HA 0.905 5.375 4.470 0.000 0.000 0.301 350 S C -0.941 173.675 174.600 0.027 0.000 1.083 350 S CA -0.400 57.844 58.200 0.073 0.000 1.025 350 S CB 0.797 64.088 63.200 0.152 0.000 1.056 350 S HN 0.660 nan 8.310 nan 0.000 0.494 351 A N 2.912 125.801 122.820 0.115 0.000 2.572 351 A HA 0.535 4.855 4.320 0.000 0.000 0.295 351 A C 0.545 178.344 177.584 0.359 0.000 1.072 351 A CA -0.722 51.433 52.037 0.198 0.000 0.691 351 A CB 0.931 19.823 19.000 -0.179 0.000 1.291 351 A HN 0.855 nan 8.150 nan 0.000 0.404 352 N N 0.365 119.398 118.700 0.554 0.000 2.244 352 N HA -0.223 4.517 4.740 0.000 0.000 0.183 352 N C 1.162 176.818 175.510 0.244 0.000 1.016 352 N CA 2.330 55.600 53.050 0.368 0.000 0.866 352 N CB -0.801 37.908 38.487 0.370 0.000 0.980 352 N HN 0.919 nan 8.380 nan 0.000 0.430 353 Y N -0.078 120.320 120.300 0.163 0.000 2.561 353 Y HA 0.392 4.942 4.550 0.000 0.000 0.291 353 Y C 0.124 176.060 175.900 0.060 0.000 1.141 353 Y CA -0.534 57.628 58.100 0.103 0.000 1.303 353 Y CB -0.328 38.197 38.460 0.107 0.000 1.015 353 Y HN -0.172 nan 8.280 nan 0.000 0.547 354 V N 3.948 123.632 119.914 -0.384 0.000 2.364 354 V HA 0.208 4.328 4.120 0.000 0.000 0.272 354 V C -0.029 176.046 176.094 -0.033 0.000 1.036 354 V CA -0.964 61.157 62.300 -0.299 0.000 0.880 354 V CB 1.069 32.638 31.823 -0.422 0.000 0.991 354 V HN 0.232 nan 8.190 nan 0.000 0.460 355 L N 4.411 125.661 121.223 0.044 0.000 2.312 355 L HA 0.314 4.654 4.340 0.000 0.000 0.281 355 L C 1.095 178.069 176.870 0.175 0.000 1.070 355 L CA -0.573 54.336 54.840 0.115 0.000 0.805 355 L CB 0.798 42.922 42.059 0.109 0.000 1.174 355 L HN 0.662 nan 8.230 nan 0.000 0.434 356 Y N 1.865 122.199 120.300 0.056 0.000 2.256 356 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 356 Y C 1.865 177.790 175.900 0.042 0.000 1.155 356 Y CA 1.738 59.869 58.100 0.051 0.000 1.203 356 Y CB 0.093 38.563 38.460 0.017 0.000 0.980 356 Y HN 0.633 nan 8.280 nan 0.000 0.530 357 E N -1.304 118.901 120.200 0.008 0.000 2.358 357 E HA -0.112 4.238 4.350 0.000 0.000 0.195 357 E C -0.256 176.309 176.600 -0.059 0.000 1.010 357 E CA 0.373 56.730 56.400 -0.071 0.000 0.856 357 E CB -0.442 29.267 29.700 0.017 0.000 0.795 357 E HN 0.462 nan 8.360 nan 0.000 0.504 358 Y N 1.253 121.506 120.300 -0.078 0.000 2.436 358 Y HA 0.338 4.889 4.550 0.000 0.000 0.336 358 Y C 1.396 177.257 175.900 -0.065 0.000 1.049 358 Y CA 0.478 58.550 58.100 -0.047 0.000 1.294 358 Y CB -0.112 38.355 38.460 0.011 0.000 1.179 358 Y HN 0.210 nan 8.280 nan 0.000 0.520 359 G N 4.103 112.398 108.800 -0.843 0.000 2.651 359 G HA2 -0.448 3.512 3.960 0.000 0.000 0.315 359 G HA3 -0.448 3.512 3.960 0.000 0.000 0.315 359 G C 0.933 175.616 174.900 -0.362 0.000 1.258 359 G CA 1.081 45.771 45.100 -0.684 0.000 1.002 359 G HN 1.304 nan 8.290 nan 0.000 0.551 360 T N -1.328 113.123 114.554 -0.172 0.000 3.107 360 T HA 0.449 4.799 4.350 0.000 0.000 0.249 360 T C 2.355 177.004 174.700 -0.085 0.000 1.096 360 T CA 1.478 63.513 62.100 -0.108 0.000 1.012 360 T CB 0.213 69.109 68.868 0.046 0.000 0.977 360 T HN 2.745 nan 8.240 nan 0.000 0.527 361 G N 0.760 109.521 108.800 -0.065 0.000 2.179 361 G HA2 0.036 3.996 3.960 0.000 0.000 0.260 361 G HA3 0.036 3.996 3.960 0.000 0.000 0.260 361 G C 0.149 175.245 174.900 0.326 0.000 0.977 361 G CA -0.190 44.983 45.100 0.121 0.000 0.641 361 G HN 1.340 nan 8.290 nan 0.000 0.533 362 A N -0.317 122.623 122.820 0.200 0.000 2.393 362 A HA 0.904 5.224 4.320 0.000 0.000 0.306 362 A C -0.244 177.351 177.584 0.018 0.000 1.050 362 A CA -0.272 51.792 52.037 0.046 0.000 0.724 362 A CB 1.344 20.305 19.000 -0.064 0.000 1.248 362 A HN 1.684 nan 8.150 nan 0.000 0.424 363 I N -0.282 120.244 120.570 -0.073 0.000 2.785 363 I HA 0.744 4.914 4.170 0.000 0.000 0.302 363 I C -0.133 175.819 176.117 -0.274 0.000 1.069 363 I CA -1.189 60.054 61.300 -0.095 0.000 1.045 363 I CB 2.185 40.153 38.000 -0.053 0.000 1.236 363 I HN 0.816 nan 8.210 nan 0.000 0.429 364 M N 3.378 122.791 119.600 -0.311 0.000 2.211 364 M HA 0.559 5.039 4.480 0.000 0.000 0.356 364 M C -1.286 174.795 176.300 -0.364 0.000 1.216 364 M CA 0.060 55.090 55.300 -0.451 0.000 1.134 364 M CB 1.154 33.517 32.600 -0.396 0.000 1.564 364 M HN 0.639 nan 8.290 nan 0.000 0.463 365 C N 3.705 122.675 119.300 -0.550 0.000 2.322 365 C HA 0.688 5.148 4.460 0.000 0.000 0.324 365 C C 0.100 174.792 174.990 -0.496 0.000 1.284 365 C CA -0.695 57.904 59.018 -0.699 0.000 1.606 365 C CB 0.918 27.685 27.740 -1.621 0.000 2.251 365 C HN 0.770 nan 8.230 nan 0.000 0.502 366 V N 5.753 125.545 119.914 -0.203 0.000 2.315 366 V HA 0.205 4.325 4.120 0.000 0.000 0.265 366 V C -1.730 174.404 176.094 0.066 0.000 1.019 366 V CA -0.864 61.425 62.300 -0.018 0.000 0.824 366 V CB 1.085 32.955 31.823 0.079 0.000 1.072 366 V HN 0.673 nan 8.190 nan 0.000 0.448 367 P HA -0.146 nan 4.420 nan 0.000 0.219 367 P C 1.639 179.122 177.300 0.306 0.000 1.146 367 P CA 1.525 64.776 63.100 0.251 0.000 0.808 367 P CB 0.371 32.220 31.700 0.249 0.000 0.779 368 A N -0.713 122.166 122.820 0.099 0.000 2.019 368 A HA -0.185 4.135 4.320 0.000 0.000 0.219 368 A C 1.510 178.950 177.584 -0.240 0.000 1.164 368 A CA 1.509 53.494 52.037 -0.086 0.000 0.644 368 A CB -1.082 17.552 19.000 -0.609 0.000 0.805 368 A HN 0.285 nan 8.150 nan 0.000 0.449 369 H N -2.300 116.911 119.070 0.235 0.000 3.230 369 H HA 0.204 4.760 4.556 0.000 0.000 0.259 369 H C -0.965 174.385 175.328 0.037 0.000 1.195 369 H CA -0.182 55.931 56.048 0.108 0.000 1.112 369 H CB 0.618 30.422 29.762 0.070 0.000 1.638 369 H HN 0.442 nan 8.280 nan 0.000 0.624 370 D N 1.144 121.638 120.400 0.157 0.000 2.686 370 D HA 0.055 4.695 4.640 0.000 0.000 0.249 370 D C 0.894 177.286 176.300 0.154 0.000 1.260 370 D CA -0.327 53.738 54.000 0.109 0.000 0.910 370 D CB 2.555 43.405 40.800 0.083 0.000 1.323 370 D HN -0.086 nan 8.370 nan 0.000 0.561 371 Q N 3.443 123.303 119.800 0.099 0.000 2.084 371 Q HA -0.131 4.210 4.340 0.000 0.000 0.202 371 Q C 1.676 177.768 176.000 0.154 0.000 0.978 371 Q CA 1.637 57.509 55.803 0.114 0.000 0.844 371 Q CB 0.219 28.973 28.738 0.028 0.000 0.898 371 Q HN 0.414 nan 8.270 nan 0.000 0.426 372 R N 0.441 120.986 120.500 0.075 0.000 2.091 372 R HA -0.119 4.221 4.340 0.000 0.000 0.238 372 R C 1.660 177.915 176.300 -0.075 0.000 1.136 372 R CA 1.577 57.648 56.100 -0.047 0.000 0.959 372 R CB -0.730 29.570 30.300 -0.000 0.000 0.856 372 R HN 0.431 nan 8.270 nan 0.000 0.437 373 D N -0.412 120.063 120.400 0.124 0.000 2.149 373 D HA -0.157 4.483 4.640 0.000 0.000 0.201 373 D C 1.654 178.158 176.300 0.339 0.000 0.972 373 D CA 0.625 54.774 54.000 0.249 0.000 0.835 373 D CB -0.380 40.507 40.800 0.145 0.000 0.966 373 D HN 0.271 nan 8.370 nan 0.000 0.476 374 W N 2.087 123.458 121.300 0.118 0.000 2.355 374 W HA -0.168 4.492 4.660 0.000 0.000 0.309 374 W C 2.103 178.664 176.519 0.071 0.000 1.206 374 W CA 1.557 58.969 57.345 0.113 0.000 1.284 374 W CB 0.001 29.521 29.460 0.100 0.000 1.145 374 W HN -0.048 nan 8.180 nan 0.000 0.502 375 E N -0.803 119.623 120.200 0.376 0.000 2.106 375 E HA -0.242 4.108 4.350 0.000 0.000 0.192 375 E C 1.999 178.566 176.600 -0.054 0.000 0.984 375 E CA 1.476 57.975 56.400 0.165 0.000 0.806 375 E CB -0.672 29.142 29.700 0.189 0.000 0.750 375 E HN 0.322 nan 8.360 nan 0.000 0.458 376 F N 1.317 121.181 119.950 -0.143 0.000 2.134 376 F HA -0.178 4.349 4.527 0.000 0.000 0.299 376 F C 2.222 177.894 175.800 -0.213 0.000 1.097 376 F CA 1.423 59.353 58.000 -0.116 0.000 1.264 376 F CB -0.229 38.770 39.000 -0.003 0.000 1.001 376 F HN -0.038 nan 8.300 nan 0.000 0.479 377 A N -0.072 122.695 122.820 -0.089 0.000 1.933 377 A HA -0.225 4.095 4.320 0.000 0.000 0.218 377 A C 2.292 179.596 177.584 -0.466 0.000 1.175 377 A CA 1.793 53.636 52.037 -0.323 0.000 0.628 377 A CB -0.809 18.113 19.000 -0.131 0.000 0.814 377 A HN 0.448 nan 8.150 nan 0.000 0.444 378 K N -0.224 119.831 120.400 -0.576 0.000 2.026 378 K HA -0.236 4.084 4.320 0.000 0.000 0.208 378 K C 2.159 178.471 176.600 -0.479 0.000 1.048 378 K CA 1.907 57.831 56.287 -0.605 0.000 0.929 378 K CB -0.140 31.889 32.500 -0.785 0.000 0.713 378 K HN 0.274 nan 8.250 nan 0.000 0.439 379 K N 0.057 120.139 120.400 -0.530 0.000 2.057 379 K HA -0.151 4.169 4.320 0.000 0.000 0.207 379 K C 0.991 177.097 176.600 -0.824 0.000 1.049 379 K CA 1.635 57.514 56.287 -0.680 0.000 0.931 379 K CB -0.192 31.812 32.500 -0.827 0.000 0.714 379 K HN 0.248 nan 8.250 nan 0.000 0.440 380 Y N 0.541 120.452 120.300 -0.649 0.000 2.607 380 Y HA 0.212 4.762 4.550 0.000 0.000 0.266 380 Y C -0.329 175.286 175.900 -0.476 0.000 1.178 380 Y CA -0.140 57.586 58.100 -0.624 0.000 1.226 380 Y CB 0.124 37.944 38.460 -1.067 0.000 1.144 380 Y HN 0.201 nan 8.280 nan 0.000 0.528 381 D N 0.613 120.826 120.400 -0.312 0.000 2.699 381 D HA -0.201 4.439 4.640 0.000 0.000 0.239 381 D C -1.007 175.156 176.300 -0.229 0.000 1.136 381 D CA 0.515 54.376 54.000 -0.231 0.000 0.668 381 D CB -1.087 39.625 40.800 -0.147 0.000 1.060 381 D HN 0.310 nan 8.370 nan 0.000 0.429 382 L N -0.129 120.902 121.223 -0.321 0.000 2.343 382 L HA 0.618 4.958 4.340 0.000 0.000 0.275 382 L C -1.532 175.256 176.870 -0.138 0.000 1.056 382 L CA -2.058 52.604 54.840 -0.296 0.000 0.804 382 L CB 0.941 42.615 42.059 -0.642 0.000 1.203 382 L HN -0.063 nan 8.230 nan 0.000 0.440 383 P HA 0.164 nan 4.420 nan 0.000 0.268 383 P C -0.935 176.400 177.300 0.058 0.000 1.205 383 P CA 0.184 63.295 63.100 0.019 0.000 0.771 383 P CB 0.442 32.177 31.700 0.058 0.000 0.858 384 I N 2.465 123.056 120.570 0.035 0.000 2.378 384 I HA 0.390 4.560 4.170 0.000 0.000 0.291 384 I C 0.454 176.581 176.117 0.017 0.000 0.992 384 I CA -0.529 60.802 61.300 0.051 0.000 1.154 384 I CB 1.432 39.477 38.000 0.076 0.000 1.315 384 I HN 0.167 nan 8.210 nan 0.000 0.448 385 K N 6.326 126.727 120.400 0.002 0.000 2.502 385 K HA 0.507 4.827 4.320 0.000 0.000 0.254 385 K C -1.352 175.197 176.600 -0.085 0.000 0.947 385 K CA -0.575 55.701 56.287 -0.018 0.000 0.834 385 K CB 1.775 34.308 32.500 0.055 0.000 1.112 385 K HN 0.405 nan 8.250 nan 0.000 0.427 386 V N 5.265 125.061 119.914 -0.196 0.000 2.508 386 V HA 0.052 4.172 4.120 0.000 0.000 0.281 386 V C 0.994 177.117 176.094 0.048 0.000 1.041 386 V CA -0.095 62.057 62.300 -0.248 0.000 1.016 386 V CB 1.025 32.500 31.823 -0.579 0.000 0.984 386 V HN 0.755 nan 8.190 nan 0.000 0.478 387 V N 2.668 122.776 119.914 0.323 0.000 3.485 387 V HA 0.373 4.493 4.120 0.000 0.000 0.280 387 V C 0.183 176.294 176.094 0.029 0.000 1.495 387 V CA 0.001 62.392 62.300 0.152 0.000 1.018 387 V CB 0.816 32.740 31.823 0.168 0.000 0.818 387 V HN 0.440 nan 8.190 nan 0.000 0.436 388 V N 2.227 122.108 119.914 -0.055 0.000 2.349 388 V HA 0.443 4.563 4.120 0.000 0.000 0.284 388 V C -0.186 175.961 176.094 0.089 0.000 1.014 388 V CA -0.640 61.580 62.300 -0.133 0.000 0.826 388 V CB 1.330 32.913 31.823 -0.401 0.000 1.009 388 V HN 0.314 nan 8.190 nan 0.000 0.431 389 K N 6.856 127.289 120.400 0.054 0.000 2.262 389 K HA 0.400 4.720 4.320 0.000 0.000 0.282 389 K C -2.419 174.160 176.600 -0.035 0.000 1.066 389 K CA -1.557 54.761 56.287 0.052 0.000 0.901 389 K CB 1.716 34.236 32.500 0.032 0.000 1.089 389 K HN 0.395 nan 8.250 nan 0.000 0.476 390 P HA 0.062 nan 4.420 nan 0.000 0.274 390 P C -0.128 177.092 177.300 -0.133 0.000 1.237 390 P CA -0.068 62.815 63.100 -0.361 0.000 0.793 390 P CB 0.885 32.014 31.700 -0.951 0.000 0.977 391 E N 0.603 120.758 120.200 -0.075 0.000 2.107 391 E HA -0.013 4.337 4.350 0.000 0.000 0.191 391 E C 1.305 177.896 176.600 -0.014 0.000 0.982 391 E CA 0.719 57.104 56.400 -0.024 0.000 0.809 391 E CB -0.192 29.506 29.700 -0.004 0.000 0.756 391 E HN 0.601 nan 8.360 nan 0.000 0.459 392 G N 0.412 109.200 108.800 -0.020 0.000 2.522 392 G HA2 0.488 4.448 3.960 0.000 0.000 0.304 392 G HA3 0.488 4.448 3.960 0.000 0.000 0.304 392 G C -0.505 174.409 174.900 0.023 0.000 1.210 392 G CA -0.200 44.906 45.100 0.009 0.000 0.960 392 G HN 0.221 nan 8.290 nan 0.000 0.497 393 A N -0.237 122.606 122.820 0.038 0.000 2.483 393 A HA 0.482 4.802 4.320 0.000 0.000 0.238 393 A C -0.530 177.119 177.584 0.108 0.000 1.070 393 A CA 0.071 52.141 52.037 0.054 0.000 0.770 393 A CB 0.172 19.180 19.000 0.013 0.000 1.008 393 A HN 0.783 nan 8.150 nan 0.000 0.497 394 W N 1.776 122.995 121.300 -0.135 0.000 3.624 394 W HA 0.264 4.924 4.660 0.000 0.000 0.312 394 W C -1.959 174.437 176.519 -0.205 0.000 1.203 394 W CA -0.707 56.477 57.345 -0.270 0.000 1.225 394 W CB 1.766 30.900 29.460 -0.544 0.000 1.321 394 W HN 0.718 nan 8.180 nan 0.000 0.506 395 D N 4.302 124.432 120.400 -0.451 0.000 2.428 395 D HA 0.182 4.822 4.640 0.000 0.000 0.221 395 D C 0.718 176.951 176.300 -0.111 0.000 1.123 395 D CA -0.221 53.676 54.000 -0.171 0.000 0.869 395 D CB 0.289 40.970 40.800 -0.199 0.000 1.032 395 D HN 0.201 nan 8.370 nan 0.000 0.506 396 F N 1.471 121.596 119.950 0.292 0.000 2.699 396 F HA 0.006 4.533 4.527 0.000 0.000 0.298 396 F C 1.860 177.908 175.800 0.412 0.000 1.154 396 F CA 0.506 58.751 58.000 0.407 0.000 1.457 396 F CB 0.121 39.322 39.000 0.335 0.000 1.106 396 F HN 0.382 nan 8.300 nan 0.000 0.585 397 E N -0.289 120.150 120.200 0.399 0.000 2.445 397 E HA -0.004 4.346 4.350 0.000 0.000 0.189 397 E C 1.285 178.103 176.600 0.363 0.000 1.069 397 E CA 0.196 56.822 56.400 0.377 0.000 0.871 397 E CB 0.068 29.894 29.700 0.210 0.000 0.991 397 E HN 0.425 nan 8.360 nan 0.000 0.481 398 K N -0.597 119.906 120.400 0.171 0.000 2.511 398 K HA 0.218 4.538 4.320 0.000 0.000 0.209 398 K C 0.451 176.701 176.600 -0.582 0.000 1.301 398 K CA 0.139 56.369 56.287 -0.095 0.000 0.967 398 K CB 1.902 34.262 32.500 -0.233 0.000 1.109 398 K HN 0.082 nan 8.250 nan 0.000 0.561 399 G N 0.466 108.832 108.800 -0.724 0.000 2.368 399 G HA2 0.510 4.470 3.960 0.000 0.000 0.293 399 G HA3 0.510 4.470 3.960 0.000 0.000 0.293 399 G C -1.845 172.787 174.900 -0.447 0.000 1.467 399 G CA -0.588 43.844 45.100 -1.113 0.000 0.804 399 G HN 0.071 nan 8.290 nan 0.000 0.535 400 A N -0.426 122.176 122.820 -0.364 0.000 2.354 400 A HA 0.608 4.928 4.320 0.000 0.000 0.269 400 A C -0.802 176.763 177.584 -0.032 0.000 1.109 400 A CA -0.359 51.690 52.037 0.020 0.000 0.800 400 A CB 0.581 19.630 19.000 0.080 0.000 1.045 400 A HN 1.502 nan 8.150 nan 0.000 0.489 401 Y N 1.574 121.610 120.300 -0.440 0.000 2.425 401 Y HA 0.329 4.879 4.550 0.000 0.000 0.347 401 Y C 0.709 176.459 175.900 -0.250 0.000 0.976 401 Y CA -0.230 57.317 58.100 -0.922 0.000 1.190 401 Y CB 0.759 38.404 38.460 -1.359 0.000 1.136 401 Y HN 0.828 nan 8.280 nan 0.000 0.517 402 E N 3.299 123.029 120.200 -0.784 0.000 2.474 402 E HA 0.160 4.510 4.350 0.000 0.000 0.195 402 E C 0.951 177.152 176.600 -0.665 0.000 1.039 402 E CA 0.069 56.166 56.400 -0.506 0.000 0.881 402 E CB 0.548 30.091 29.700 -0.262 0.000 0.970 402 E HN 0.876 nan 8.360 nan 0.000 0.486 403 G N 1.258 109.277 108.800 -1.302 0.000 2.509 403 G HA2 0.221 4.181 3.960 0.000 0.000 0.269 403 G HA3 0.221 4.181 3.960 0.000 0.000 0.269 403 G C -0.171 174.491 174.900 -0.396 0.000 1.416 403 G CA -0.572 44.065 45.100 -0.772 0.000 1.052 403 G HN -0.082 nan 8.290 nan 0.000 0.542 404 K N -0.920 119.438 120.400 -0.070 0.000 2.098 404 K HA 0.608 4.928 4.320 0.000 0.000 0.257 404 K C 0.220 176.921 176.600 0.169 0.000 0.999 404 K CA 0.134 56.440 56.287 0.031 0.000 0.924 404 K CB 1.487 33.995 32.500 0.014 0.000 1.028 404 K HN 0.702 nan 8.250 nan 0.000 0.466 405 G N -0.241 108.610 108.800 0.086 0.000 2.500 405 G HA2 0.300 4.260 3.960 0.000 0.000 0.299 405 G HA3 0.300 4.260 3.960 0.000 0.000 0.299 405 G C -1.360 173.551 174.900 0.019 0.000 1.242 405 G CA -0.627 44.513 45.100 0.067 0.000 0.859 405 G HN 0.556 nan 8.290 nan 0.000 0.481 406 T N -0.960 113.598 114.554 0.007 0.000 2.885 406 T HA 0.711 5.061 4.350 0.000 0.000 0.285 406 T C 0.095 174.785 174.700 -0.016 0.000 1.019 406 T CA -0.673 61.423 62.100 -0.006 0.000 1.010 406 T CB 1.514 70.378 68.868 -0.007 0.000 1.022 406 T HN 0.496 nan 8.240 nan 0.000 0.466 407 L N 2.847 124.055 121.223 -0.025 0.000 2.426 407 L HA 0.578 4.918 4.340 0.000 0.000 0.271 407 L C 0.366 177.208 176.870 -0.048 0.000 1.169 407 L CA -0.619 54.197 54.840 -0.040 0.000 0.836 407 L CB 0.894 42.923 42.059 -0.049 0.000 1.112 407 L HN 0.737 nan 8.230 nan 0.000 0.465 408 V N -0.807 119.080 119.914 -0.046 0.000 3.130 408 V HA 0.511 4.631 4.120 0.000 0.000 0.310 408 V C 0.152 176.209 176.094 -0.061 0.000 1.158 408 V CA -1.021 61.248 62.300 -0.051 0.000 1.029 408 V CB 1.772 33.579 31.823 -0.025 0.000 1.057 408 V HN 0.832 nan 8.190 nan 0.000 0.436 409 N N 0.492 119.155 118.700 -0.062 0.000 2.693 409 N HA -0.172 4.568 4.740 0.000 0.000 0.249 409 N C 0.565 176.003 175.510 -0.119 0.000 1.119 409 N CA 1.370 54.397 53.050 -0.039 0.000 0.717 409 N CB -1.149 37.353 38.487 0.026 0.000 1.071 409 N HN 0.907 nan 8.380 nan 0.000 0.555 410 S N -0.326 115.167 115.700 -0.344 0.000 2.711 410 S HA 0.132 4.602 4.470 0.000 0.000 0.247 410 S C 0.421 174.433 174.600 -0.979 0.000 1.079 410 S CA -0.418 57.175 58.200 -1.011 0.000 1.050 410 S CB 1.132 63.912 63.200 -0.700 0.000 0.885 410 S HN 0.260 nan 8.310 nan 0.000 0.498 411 D N 2.087 122.207 120.400 -0.466 0.000 3.740 411 D HA -0.237 4.404 4.640 0.000 0.000 0.147 411 D C 1.574 177.680 176.300 -0.323 0.000 0.885 411 D CA 1.937 55.777 54.000 -0.267 0.000 1.051 411 D CB -1.308 39.441 40.800 -0.086 0.000 0.480 411 D HN 0.493 nan 8.370 nan 0.000 0.469 412 G N -0.804 107.744 108.800 -0.420 0.000 2.559 412 G HA2 -0.030 3.931 3.960 0.000 0.000 0.216 412 G HA3 -0.030 3.931 3.960 0.000 0.000 0.216 412 G C 1.201 175.661 174.900 -0.732 0.000 1.126 412 G CA 0.601 45.345 45.100 -0.594 0.000 0.778 412 G HN 0.335 nan 8.290 nan 0.000 0.543 413 F N 0.525 120.245 119.950 -0.384 0.000 2.727 413 F HA 0.269 4.796 4.527 0.000 0.000 0.302 413 F C 0.393 176.043 175.800 -0.251 0.000 1.097 413 F CA -1.159 56.660 58.000 -0.302 0.000 1.330 413 F CB 0.235 39.056 39.000 -0.300 0.000 1.084 413 F HN -0.127 nan 8.300 nan 0.000 0.578 414 D N 0.635 120.949 120.400 -0.143 0.000 2.533 414 D HA 0.271 4.911 4.640 0.000 0.000 0.236 414 D C 1.423 177.678 176.300 -0.076 0.000 1.137 414 D CA 1.666 55.597 54.000 -0.115 0.000 0.867 414 D CB 0.756 41.479 40.800 -0.128 0.000 1.170 414 D HN 0.428 nan 8.370 nan 0.000 0.474 415 G N 1.796 110.566 108.800 -0.051 0.000 2.241 415 G HA2 -0.260 3.701 3.960 0.000 0.000 0.244 415 G HA3 -0.260 3.701 3.960 0.000 0.000 0.244 415 G C 0.457 175.344 174.900 -0.021 0.000 0.998 415 G CA -0.145 44.934 45.100 -0.036 0.000 0.621 415 G HN 0.481 nan 8.290 nan 0.000 0.519 416 L N 1.876 123.093 121.223 -0.009 0.000 2.456 416 L HA 0.281 4.621 4.340 0.000 0.000 0.272 416 L C 0.187 177.058 176.870 0.003 0.000 1.189 416 L CA -0.654 54.191 54.840 0.009 0.000 0.846 416 L CB 0.299 42.387 42.059 0.049 0.000 1.111 416 L HN 0.110 nan 8.230 nan 0.000 0.475 417 D N 0.957 121.360 120.400 0.004 0.000 2.443 417 D HA -0.019 4.621 4.640 0.000 0.000 0.239 417 D C 1.181 177.480 176.300 -0.003 0.000 1.136 417 D CA 0.135 54.136 54.000 0.002 0.000 0.879 417 D CB 1.239 42.041 40.800 0.004 0.000 1.195 417 D HN 0.616 nan 8.370 nan 0.000 0.443 418 S N 1.907 117.600 115.700 -0.011 0.000 2.399 418 S HA -0.178 4.292 4.470 0.000 0.000 0.231 418 S C 1.364 175.948 174.600 -0.026 0.000 1.022 418 S CA 0.613 58.796 58.200 -0.028 0.000 0.983 418 S CB 0.017 63.189 63.200 -0.047 0.000 0.803 418 S HN 0.397 nan 8.310 nan 0.000 0.480 419 E N 1.658 121.848 120.200 -0.017 0.000 2.051 419 E HA -0.072 4.278 4.350 0.000 0.000 0.192 419 E C 2.299 178.897 176.600 -0.004 0.000 0.991 419 E CA 1.625 58.017 56.400 -0.013 0.000 0.799 419 E CB -1.192 28.504 29.700 -0.008 0.000 0.748 419 E HN 0.618 nan 8.360 nan 0.000 0.449 420 T N 1.481 116.037 114.554 0.004 0.000 2.720 420 T HA -0.127 4.223 4.350 0.000 0.000 0.268 420 T C 1.936 176.649 174.700 0.020 0.000 1.037 420 T CA 1.546 63.656 62.100 0.016 0.000 1.144 420 T CB -0.242 68.640 68.868 0.022 0.000 0.864 420 T HN 0.286 nan 8.240 nan 0.000 0.444 421 A N 1.608 124.432 122.820 0.007 0.000 1.972 421 A HA -0.121 4.199 4.320 0.000 0.000 0.219 421 A C 2.236 179.784 177.584 -0.059 0.000 1.169 421 A CA 1.499 53.525 52.037 -0.019 0.000 0.635 421 A CB -0.438 18.540 19.000 -0.035 0.000 0.810 421 A HN 0.469 nan 8.150 nan 0.000 0.446 422 K N -0.734 119.644 120.400 -0.038 0.000 2.020 422 K HA -0.218 4.102 4.320 0.000 0.000 0.212 422 K C 2.395 178.983 176.600 -0.020 0.000 1.050 422 K CA 1.868 58.132 56.287 -0.038 0.000 0.929 422 K CB -0.201 32.282 32.500 -0.029 0.000 0.714 422 K HN 0.510 nan 8.250 nan 0.000 0.443 423 R N 1.092 121.594 120.500 0.004 0.000 2.066 423 R HA -0.108 4.232 4.340 0.000 0.000 0.232 423 R C 2.011 178.345 176.300 0.056 0.000 1.131 423 R CA 1.391 57.509 56.100 0.029 0.000 0.955 423 R CB 0.130 30.451 30.300 0.035 0.000 0.851 423 R HN -0.050 nan 8.270 nan 0.000 0.432 424 K N 0.586 121.027 120.400 0.068 0.000 2.057 424 K HA -0.107 4.213 4.320 0.000 0.000 0.207 424 K C 2.124 178.817 176.600 0.155 0.000 1.049 424 K CA 1.345 57.728 56.287 0.159 0.000 0.931 424 K CB -0.322 32.324 32.500 0.242 0.000 0.714 424 K HN 0.329 nan 8.250 nan 0.000 0.440 425 I N 1.012 121.511 120.570 -0.119 0.000 2.252 425 I HA -0.239 3.931 4.170 0.000 0.000 0.245 425 I C 2.096 178.261 176.117 0.080 0.000 1.102 425 I CA 1.255 62.423 61.300 -0.220 0.000 1.385 425 I CB -0.472 37.297 38.000 -0.385 0.000 1.064 425 I HN 0.129 nan 8.210 nan 0.000 0.414 426 T N -0.166 114.410 114.554 0.037 0.000 2.746 426 T HA -0.225 4.125 4.350 0.000 0.000 0.267 426 T C 1.778 176.531 174.700 0.088 0.000 1.039 426 T CA 1.711 63.838 62.100 0.045 0.000 1.142 426 T CB -0.235 68.645 68.868 0.020 0.000 0.866 426 T HN 0.317 nan 8.240 nan 0.000 0.444 427 E N 0.249 120.526 120.200 0.127 0.000 2.110 427 E HA -0.148 4.202 4.350 0.000 0.000 0.193 427 E C 1.820 178.550 176.600 0.216 0.000 0.988 427 E CA 1.172 57.659 56.400 0.145 0.000 0.804 427 E CB -0.489 29.298 29.700 0.144 0.000 0.745 427 E HN 0.639 nan 8.360 nan 0.000 0.458 428 W N 0.803 122.161 121.300 0.098 0.000 2.355 428 W HA -0.109 4.551 4.660 0.000 0.000 0.309 428 W C 1.748 178.315 176.519 0.080 0.000 1.206 428 W CA 1.818 59.247 57.345 0.140 0.000 1.284 428 W CB -0.577 29.070 29.460 0.313 0.000 1.145 428 W HN 0.142 nan 8.180 nan 0.000 0.502 429 L N 0.226 121.442 121.223 -0.012 0.000 2.046 429 L HA -0.269 4.071 4.340 0.000 0.000 0.208 429 L C 2.746 179.523 176.870 -0.155 0.000 1.077 429 L CA 1.974 56.669 54.840 -0.241 0.000 0.747 429 L CB -1.033 40.940 42.059 -0.143 0.000 0.896 429 L HN 0.130 nan 8.230 nan 0.000 0.432 430 Q N -0.095 119.674 119.800 -0.051 0.000 2.079 430 Q HA -0.227 4.114 4.340 0.000 0.000 0.200 430 Q C 1.721 177.696 176.000 -0.041 0.000 0.974 430 Q CA 1.642 57.423 55.803 -0.036 0.000 0.840 430 Q CB 0.123 28.863 28.738 0.003 0.000 0.898 430 Q HN 0.429 nan 8.270 nan 0.000 0.430 431 D N 0.048 120.438 120.400 -0.017 0.000 2.182 431 D HA -0.150 4.490 4.640 0.000 0.000 0.201 431 D C 1.329 177.590 176.300 -0.065 0.000 0.986 431 D CA 1.123 55.117 54.000 -0.011 0.000 0.847 431 D CB -0.024 40.809 40.800 0.054 0.000 0.942 431 D HN 0.239 nan 8.370 nan 0.000 0.467 432 R N -0.615 119.795 120.500 -0.150 0.000 2.310 432 R HA 0.216 4.556 4.340 0.000 0.000 0.202 432 R C 1.223 177.435 176.300 -0.145 0.000 0.933 432 R CA 0.480 56.468 56.100 -0.186 0.000 1.054 432 R CB 0.394 30.481 30.300 -0.355 0.000 0.985 432 R HN 0.098 nan 8.270 nan 0.000 0.489 433 G N 1.182 109.911 108.800 -0.119 0.000 2.179 433 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 433 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 433 G C 0.373 175.196 174.900 -0.129 0.000 1.010 433 G CA 0.115 45.149 45.100 -0.110 0.000 0.736 433 G HN 0.343 nan 8.290 nan 0.000 0.513 434 L N -0.316 120.825 121.223 -0.137 0.000 3.014 434 L HA 0.582 4.922 4.340 0.000 0.000 0.263 434 L C 1.126 177.934 176.870 -0.104 0.000 1.207 434 L CA 0.277 55.048 54.840 -0.115 0.000 1.017 434 L CB 0.531 42.516 42.059 -0.124 0.000 1.360 434 L HN 0.510 nan 8.230 nan 0.000 0.560 435 G N 0.336 109.082 108.800 -0.090 0.000 2.523 435 G HA2 0.546 4.506 3.960 0.000 0.000 0.291 435 G HA3 0.546 4.506 3.960 0.000 0.000 0.291 435 G C -1.919 172.961 174.900 -0.032 0.000 1.450 435 G CA -0.381 44.688 45.100 -0.052 0.000 0.790 435 G HN 0.051 nan 8.290 nan 0.000 0.496 436 E N -0.296 119.902 120.200 -0.004 0.000 2.372 436 E HA 0.432 4.782 4.350 0.000 0.000 0.279 436 E C -1.064 175.556 176.600 0.033 0.000 0.946 436 E CA -1.113 55.292 56.400 0.009 0.000 0.769 436 E CB 1.988 31.688 29.700 0.001 0.000 1.230 436 E HN 0.365 nan 8.360 nan 0.000 0.442 437 K N 1.570 121.991 120.400 0.034 0.000 2.451 437 K HA 0.154 4.474 4.320 0.000 0.000 0.280 437 K C -0.254 176.388 176.600 0.070 0.000 1.020 437 K CA 0.251 56.567 56.287 0.049 0.000 1.008 437 K CB 0.552 33.075 32.500 0.038 0.000 0.917 437 K HN 0.410 nan 8.250 nan 0.000 0.478 438 K N 0.000 120.475 120.400 0.125 0.000 2.780 438 K HA 0.000 4.320 4.320 0.000 0.000 0.191 438 K CA 0.000 56.380 56.287 0.155 0.000 0.838 438 K CB 0.000 32.624 32.500 0.206 0.000 1.064 438 K HN 0.000 nan 8.250 nan 0.000 0.543