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 2ful_1_A DATA FIRST_RESID 237 DATA SEQUENCE SPEFVNSELT QLDEYGEWIL EQAGEDKENL PSDVELYKKA AELDVLNDPK DATA SEQUENCE IGCVLAQCLF DEDIVNEIAE HNAFFTKILV TPEYEKNFMG GIERFLGLEH DATA SEQUENCE KDLIPLLPKI LVQLYNNDII SEEEIMRFGT KSSKKFVPKE VSKKVRRAAK DATA SEQUENCE PFITWLETAX XXXXXXXXEL 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 237 S HA 0.000 nan 4.470 nan 0.000 0.327 237 S C 0.000 174.519 174.600 -0.136 0.000 1.055 237 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 237 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 238 P HA 0.630 nan 4.420 nan 0.000 0.281 238 P C -0.935 176.058 177.300 -0.512 0.000 1.249 238 P CA -0.027 62.944 63.100 -0.215 0.000 0.810 238 P CB 0.686 32.339 31.700 -0.079 0.000 1.008 239 E N 0.150 120.146 120.200 -0.339 0.000 2.384 239 E HA 0.097 4.447 4.350 0.000 0.000 0.266 239 E C -0.201 176.223 176.600 -0.294 0.000 1.012 239 E CA 0.124 56.308 56.400 -0.361 0.000 0.901 239 E CB 0.067 29.682 29.700 -0.142 0.000 0.967 239 E HN 0.401 nan 8.360 nan 0.000 0.435 240 F N 2.296 122.254 119.950 0.013 0.000 2.619 240 F HA 0.171 4.698 4.527 -0.000 0.000 0.293 240 F C 0.186 175.992 175.800 0.009 0.000 1.119 240 F CA -0.448 57.558 58.000 0.011 0.000 1.445 240 F CB 0.688 39.693 39.000 0.009 0.000 1.119 240 F HN 0.156 nan 8.300 nan 0.000 0.573 241 V N 0.618 120.625 119.914 0.155 0.000 2.531 241 V HA 0.235 4.355 4.120 0.000 0.000 0.301 241 V C -0.714 175.411 176.094 0.052 0.000 1.034 241 V CA -1.142 61.217 62.300 0.098 0.000 0.865 241 V CB 1.550 33.427 31.823 0.090 0.000 0.995 241 V HN -0.000 nan 8.190 nan 0.000 0.424 242 N N 2.722 121.446 118.700 0.041 0.000 2.525 242 N HA 0.552 5.292 4.740 0.000 0.000 0.271 242 N C -0.435 175.086 175.510 0.018 0.000 1.194 242 N CA 0.379 53.444 53.050 0.024 0.000 0.964 242 N CB 1.076 39.575 38.487 0.020 0.000 1.126 242 N HN 0.814 nan 8.380 nan 0.000 0.452 243 S N 0.513 116.220 115.700 0.012 0.000 2.615 243 S HA 0.212 4.682 4.470 0.000 0.000 0.269 243 S C 0.416 175.018 174.600 0.004 0.000 1.161 243 S CA -0.768 57.437 58.200 0.008 0.000 0.817 243 S CB 1.179 64.385 63.200 0.009 0.000 1.131 243 S HN 0.611 nan 8.310 nan 0.000 0.467 244 E N 0.167 120.367 120.200 0.001 0.000 2.118 244 E HA -0.180 4.170 4.350 0.000 0.000 0.195 244 E C 1.792 178.395 176.600 0.004 0.000 0.992 244 E CA 1.047 57.445 56.400 -0.003 0.000 0.804 244 E CB -0.188 29.507 29.700 -0.008 0.000 0.741 244 E HN 0.398 nan 8.360 nan 0.000 0.458 245 L N 1.235 122.463 121.223 0.008 0.000 2.056 245 L HA -0.158 4.182 4.340 0.000 0.000 0.207 245 L C 2.593 179.477 176.870 0.022 0.000 1.078 245 L CA 2.367 57.217 54.840 0.017 0.000 0.749 245 L CB -0.900 41.167 42.059 0.014 0.000 0.901 245 L HN 0.189 nan 8.230 nan 0.000 0.433 246 T N -3.524 111.039 114.554 0.015 0.000 2.833 246 T HA -0.228 4.122 4.350 0.000 0.000 0.269 246 T C 1.786 176.502 174.700 0.027 0.000 1.054 246 T CA 1.521 63.630 62.100 0.016 0.000 1.135 246 T CB -0.492 68.380 68.868 0.006 0.000 0.869 246 T HN 0.545 nan 8.240 nan 0.000 0.466 247 Q N 0.624 120.437 119.800 0.022 0.000 2.084 247 Q HA 0.074 4.414 4.340 0.000 0.000 0.202 247 Q C 2.466 178.503 176.000 0.061 0.000 0.978 247 Q CA 1.425 57.242 55.803 0.024 0.000 0.844 247 Q CB -0.444 28.291 28.738 -0.005 0.000 0.898 247 Q HN 0.513 nan 8.270 nan 0.000 0.426 248 L N 0.744 122.004 121.223 0.061 0.000 2.046 248 L HA -0.235 4.105 4.340 0.000 0.000 0.208 248 L C 1.861 178.819 176.870 0.146 0.000 1.077 248 L CA 1.011 55.918 54.840 0.112 0.000 0.747 248 L CB -0.429 41.679 42.059 0.081 0.000 0.896 248 L HN 0.211 nan 8.230 nan 0.000 0.432 249 D N -0.296 120.159 120.400 0.092 0.000 2.123 249 D HA -0.227 4.413 4.640 0.000 0.000 0.196 249 D C 2.033 178.392 176.300 0.098 0.000 0.992 249 D CA 1.218 55.266 54.000 0.079 0.000 0.833 249 D CB -0.040 40.785 40.800 0.043 0.000 0.954 249 D HN 0.273 nan 8.370 nan 0.000 0.455 250 E N -0.238 120.022 120.200 0.102 0.000 2.058 250 E HA -0.226 4.124 4.350 0.000 0.000 0.194 250 E C 2.056 178.774 176.600 0.198 0.000 0.997 250 E CA 0.923 57.392 56.400 0.115 0.000 0.801 250 E CB -0.401 29.345 29.700 0.078 0.000 0.746 250 E HN 0.331 nan 8.360 nan 0.000 0.450 251 Y N 0.152 120.496 120.300 0.074 0.000 2.114 251 Y HA -0.069 4.481 4.550 -0.000 0.000 0.284 251 Y C 2.159 178.191 175.900 0.221 0.000 1.143 251 Y CA 2.176 60.353 58.100 0.128 0.000 1.135 251 Y CB -0.878 37.626 38.460 0.072 0.000 0.980 251 Y HN 0.119 nan 8.280 nan 0.000 0.499 252 G N -0.492 108.369 108.800 0.103 0.000 2.421 252 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 252 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 252 G C 1.503 176.397 174.900 -0.010 0.000 1.171 252 G CA 0.979 46.071 45.100 -0.014 0.000 0.775 252 G HN 0.502 nan 8.290 nan 0.000 0.543 253 E N -0.782 119.449 120.200 0.052 0.000 2.153 253 E HA -0.139 4.211 4.350 0.000 0.000 0.194 253 E C 1.961 178.594 176.600 0.055 0.000 0.988 253 E CA 0.846 57.271 56.400 0.041 0.000 0.811 253 E CB -0.208 29.524 29.700 0.053 0.000 0.746 253 E HN 0.674 nan 8.360 nan 0.000 0.466 254 W N 1.321 122.571 121.300 -0.084 0.000 2.381 254 W HA -0.137 4.523 4.660 -0.000 0.000 0.301 254 W C 1.643 178.078 176.519 -0.139 0.000 1.205 254 W CA 1.284 58.576 57.345 -0.088 0.000 1.285 254 W CB -0.189 29.235 29.460 -0.060 0.000 1.133 254 W HN -0.072 nan 8.180 nan 0.000 0.521 255 I N 0.561 120.974 120.570 -0.261 0.000 2.163 255 I HA -0.373 3.797 4.170 0.000 0.000 0.243 255 I C 2.501 178.374 176.117 -0.406 0.000 1.085 255 I CA 1.630 62.611 61.300 -0.531 0.000 1.347 255 I CB -0.924 36.839 38.000 -0.395 0.000 1.044 255 I HN 0.031 nan 8.210 nan 0.000 0.408 256 L N 0.281 121.362 121.223 -0.237 0.000 2.012 256 L HA -0.248 4.092 4.340 0.000 0.000 0.210 256 L C 2.649 179.417 176.870 -0.170 0.000 1.073 256 L CA 1.637 56.379 54.840 -0.164 0.000 0.748 256 L CB -0.604 41.405 42.059 -0.083 0.000 0.891 256 L HN 0.326 nan 8.230 nan 0.000 0.431 257 E N -0.548 119.546 120.200 -0.176 0.000 2.072 257 E HA -0.226 4.124 4.350 0.000 0.000 0.191 257 E C 2.274 178.743 176.600 -0.218 0.000 0.985 257 E CA 0.871 57.180 56.400 -0.152 0.000 0.801 257 E CB 0.177 29.817 29.700 -0.100 0.000 0.750 257 E HN 0.406 nan 8.360 nan 0.000 0.452 258 Q N -0.094 119.476 119.800 -0.383 0.000 2.079 258 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 258 Q C 2.083 177.904 176.000 -0.298 0.000 0.974 258 Q CA 1.409 56.961 55.803 -0.418 0.000 0.840 258 Q CB -0.322 27.956 28.738 -0.765 0.000 0.898 258 Q HN 0.350 nan 8.270 nan 0.000 0.430 259 A N 0.257 122.900 122.820 -0.295 0.000 1.968 259 A HA 0.270 4.590 4.320 0.000 0.000 0.217 259 A C 1.110 178.611 177.584 -0.137 0.000 1.169 259 A CA 1.359 53.265 52.037 -0.218 0.000 0.638 259 A CB -0.575 18.291 19.000 -0.223 0.000 0.812 259 A HN 0.443 nan 8.150 nan 0.000 0.446 260 G N -1.012 107.719 108.800 -0.116 0.000 2.781 260 G HA2 -0.205 3.755 3.960 0.000 0.000 0.683 260 G HA3 -0.205 3.755 3.960 0.000 0.000 0.683 260 G C 0.329 175.201 174.900 -0.046 0.000 1.390 260 G CA 0.373 45.430 45.100 -0.071 0.000 0.850 260 G HN 0.695 nan 8.290 nan 0.000 0.557 261 E N -0.653 119.533 120.200 -0.023 0.000 2.110 261 E HA -0.135 4.215 4.350 0.000 0.000 0.193 261 E C 1.044 177.652 176.600 0.014 0.000 0.988 261 E CA 1.642 58.043 56.400 0.002 0.000 0.804 261 E CB -0.027 29.676 29.700 0.006 0.000 0.745 261 E HN 0.445 nan 8.360 nan 0.000 0.458 262 D N 0.378 120.779 120.400 0.002 0.000 2.388 262 D HA 0.029 4.669 4.640 0.000 0.000 0.221 262 D C -0.230 176.071 176.300 0.002 0.000 1.133 262 D CA -0.004 54.003 54.000 0.011 0.000 0.831 262 D CB 0.626 41.431 40.800 0.008 0.000 0.962 262 D HN 0.043 nan 8.370 nan 0.000 0.502 263 K N 1.253 121.641 120.400 -0.019 0.000 3.016 263 K HA -0.203 4.117 4.320 0.000 0.000 0.262 263 K C 1.184 177.757 176.600 -0.044 0.000 1.043 263 K CA 0.562 56.823 56.287 -0.043 0.000 0.761 263 K CB -1.622 30.863 32.500 -0.025 0.000 1.230 263 K HN 0.492 nan 8.250 nan 0.000 0.485 264 E N -0.099 120.075 120.200 -0.042 0.000 2.358 264 E HA -0.093 4.257 4.350 0.000 0.000 0.195 264 E C 0.366 176.932 176.600 -0.055 0.000 1.010 264 E CA 0.674 57.051 56.400 -0.039 0.000 0.856 264 E CB 0.091 29.773 29.700 -0.030 0.000 0.795 264 E HN 0.268 nan 8.360 nan 0.000 0.504 265 N N 0.912 119.564 118.700 -0.080 0.000 2.416 265 N HA 0.222 4.962 4.740 0.000 0.000 0.267 265 N C -0.336 175.087 175.510 -0.146 0.000 1.294 265 N CA -0.202 52.789 53.050 -0.099 0.000 0.891 265 N CB 0.751 39.179 38.487 -0.099 0.000 1.238 265 N HN 0.141 nan 8.380 nan 0.000 0.508 266 L N 2.134 123.272 121.223 -0.141 0.000 2.578 266 L HA 0.047 4.387 4.340 0.000 0.000 0.279 266 L C -1.678 175.082 176.870 -0.184 0.000 1.227 266 L CA -0.685 54.043 54.840 -0.187 0.000 0.900 266 L CB 0.215 42.194 42.059 -0.132 0.000 1.144 266 L HN -0.119 nan 8.230 nan 0.000 0.496 267 P HA -0.004 nan 4.420 nan 0.000 0.267 267 P C -0.563 176.672 177.300 -0.108 0.000 1.200 267 P CA -0.273 62.727 63.100 -0.168 0.000 0.772 267 P CB 0.492 32.066 31.700 -0.210 0.000 0.855 268 S N 0.908 116.578 115.700 -0.050 0.000 2.576 268 S HA 0.022 4.492 4.470 0.000 0.000 0.272 268 S C 0.815 175.358 174.600 -0.095 0.000 1.352 268 S CA -0.204 57.962 58.200 -0.056 0.000 1.021 268 S CB 0.289 63.477 63.200 -0.020 0.000 0.887 268 S HN 0.345 nan 8.310 nan 0.000 0.542 269 D N 1.007 121.323 120.400 -0.140 0.000 2.182 269 D HA -0.092 4.548 4.640 0.000 0.000 0.201 269 D C 1.938 178.215 176.300 -0.037 0.000 0.986 269 D CA 0.895 54.736 54.000 -0.265 0.000 0.847 269 D CB -0.555 40.147 40.800 -0.164 0.000 0.942 269 D HN 0.367 nan 8.370 nan 0.000 0.467 270 V N 1.018 120.952 119.914 0.033 0.000 2.295 270 V HA -0.232 3.888 4.120 0.000 0.000 0.246 270 V C 2.258 178.448 176.094 0.159 0.000 1.049 270 V CA 1.700 64.062 62.300 0.103 0.000 1.024 270 V CB -0.392 31.466 31.823 0.059 0.000 0.648 270 V HN 0.219 nan 8.190 nan 0.000 0.447 271 E N -0.094 120.185 120.200 0.131 0.000 2.110 271 E HA -0.183 4.167 4.350 0.000 0.000 0.193 271 E C 2.230 179.011 176.600 0.302 0.000 0.988 271 E CA 1.157 57.681 56.400 0.206 0.000 0.804 271 E CB -0.199 29.638 29.700 0.229 0.000 0.745 271 E HN 0.506 nan 8.360 nan 0.000 0.458 272 L N -0.130 121.237 121.223 0.240 0.000 2.046 272 L HA -0.210 4.130 4.340 0.000 0.000 0.208 272 L C 2.473 179.631 176.870 0.481 0.000 1.077 272 L CA 1.243 56.282 54.840 0.331 0.000 0.747 272 L CB -0.427 41.547 42.059 -0.142 0.000 0.896 272 L HN 0.193 nan 8.230 nan 0.000 0.432 273 Y N 0.875 121.392 120.300 0.362 0.000 2.184 273 Y HA -0.215 4.335 4.550 0.000 0.000 0.290 273 Y C 2.597 178.590 175.900 0.155 0.000 1.129 273 Y CA 1.541 59.851 58.100 0.350 0.000 1.144 273 Y CB 0.047 38.695 38.460 0.313 0.000 0.995 273 Y HN -0.029 nan 8.280 nan 0.000 0.513 274 K N -0.202 120.363 120.400 0.274 0.000 2.097 274 K HA -0.214 4.106 4.320 0.000 0.000 0.206 274 K C 2.057 178.637 176.600 -0.033 0.000 1.049 274 K CA 1.583 57.943 56.287 0.121 0.000 0.933 274 K CB -0.137 32.434 32.500 0.118 0.000 0.717 274 K HN 0.030 nan 8.250 nan 0.000 0.442 275 K N 1.253 121.620 120.400 -0.054 0.000 2.097 275 K HA -0.043 4.277 4.320 0.000 0.000 0.205 275 K C 1.831 178.303 176.600 -0.214 0.000 1.050 275 K CA 1.329 57.470 56.287 -0.244 0.000 0.938 275 K CB -0.302 31.794 32.500 -0.674 0.000 0.718 275 K HN 0.121 nan 8.250 nan 0.000 0.442 276 A N 0.524 123.204 122.820 -0.234 0.000 1.940 276 A HA -0.092 4.228 4.320 0.000 0.000 0.219 276 A C 2.352 179.682 177.584 -0.422 0.000 1.176 276 A CA 2.063 53.735 52.037 -0.607 0.000 0.631 276 A CB -1.013 17.610 19.000 -0.627 0.000 0.814 276 A HN 0.411 nan 8.150 nan 0.000 0.446 277 A N -0.475 122.140 122.820 -0.341 0.000 1.873 277 A HA -0.169 4.151 4.320 0.000 0.000 0.215 277 A C 2.048 179.533 177.584 -0.164 0.000 1.186 277 A CA 1.729 53.625 52.037 -0.235 0.000 0.616 277 A CB -0.575 18.336 19.000 -0.148 0.000 0.823 277 A HN 0.657 nan 8.150 nan 0.000 0.442 278 E N -0.164 119.942 120.200 -0.156 0.000 2.085 278 E HA -0.161 4.189 4.350 0.000 0.000 0.194 278 E C 1.499 178.020 176.600 -0.133 0.000 0.994 278 E CA 1.189 57.511 56.400 -0.131 0.000 0.801 278 E CB -0.170 29.440 29.700 -0.149 0.000 0.743 278 E HN 0.616 nan 8.360 nan 0.000 0.453 279 L N 0.496 121.617 121.223 -0.170 0.000 2.591 279 L HA 0.034 4.374 4.340 0.000 0.000 0.228 279 L C 0.279 177.069 176.870 -0.133 0.000 1.133 279 L CA 0.037 54.794 54.840 -0.138 0.000 0.880 279 L CB 0.043 42.028 42.059 -0.123 0.000 1.033 279 L HN 0.154 nan 8.230 nan 0.000 0.450 280 D N 0.248 120.559 120.400 -0.149 0.000 2.699 280 D HA -0.147 4.493 4.640 0.000 0.000 0.239 280 D C 0.732 176.954 176.300 -0.130 0.000 1.136 280 D CA 0.896 54.823 54.000 -0.121 0.000 0.668 280 D CB -0.706 40.049 40.800 -0.075 0.000 1.060 280 D HN 0.235 nan 8.370 nan 0.000 0.429 281 V N -2.836 116.955 119.914 -0.206 0.000 3.528 281 V HA 0.283 4.403 4.120 0.000 0.000 0.294 281 V C 2.332 178.329 176.094 -0.161 0.000 1.404 281 V CA 0.028 62.213 62.300 -0.192 0.000 1.065 281 V CB -0.142 31.522 31.823 -0.265 0.000 0.904 281 V HN 0.261 nan 8.190 nan 0.000 0.435 282 L N 0.769 121.883 121.223 -0.181 0.000 2.131 282 L HA -0.024 4.316 4.340 0.000 0.000 0.210 282 L C 2.012 178.922 176.870 0.068 0.000 1.092 282 L CA 1.490 56.261 54.840 -0.115 0.000 0.759 282 L CB -0.523 41.413 42.059 -0.205 0.000 0.903 282 L HN 0.395 nan 8.230 nan 0.000 0.435 283 N N -0.658 118.065 118.700 0.038 0.000 2.383 283 N HA -0.029 4.711 4.740 0.000 0.000 0.192 283 N C -0.077 175.483 175.510 0.084 0.000 1.141 283 N CA 0.415 53.526 53.050 0.101 0.000 0.851 283 N CB -0.115 38.395 38.487 0.039 0.000 0.976 283 N HN 0.185 nan 8.380 nan 0.000 0.465 284 D N 0.115 120.527 120.400 0.020 0.000 2.414 284 D HA 0.245 4.885 4.640 0.000 0.000 0.232 284 D C -1.878 174.213 176.300 -0.349 0.000 1.070 284 D CA -2.216 51.721 54.000 -0.106 0.000 0.839 284 D CB 2.045 42.803 40.800 -0.070 0.000 1.079 284 D HN -0.110 nan 8.370 nan 0.000 0.521 285 P HA -0.116 nan 4.420 nan 0.000 0.220 285 P C 0.762 177.764 177.300 -0.496 0.000 1.144 285 P CA 1.091 63.448 63.100 -1.238 0.000 0.800 285 P CB 0.298 31.560 31.700 -0.730 0.000 0.772 286 K N -0.896 119.374 120.400 -0.216 0.000 2.504 286 K HA -0.020 4.300 4.320 0.000 0.000 0.195 286 K C 1.921 178.533 176.600 0.019 0.000 1.036 286 K CA 0.363 56.627 56.287 -0.038 0.000 0.984 286 K CB -0.553 31.954 32.500 0.010 0.000 0.788 286 K HN 0.225 nan 8.250 nan 0.000 0.488 287 I N 0.902 121.473 120.570 0.002 0.000 2.335 287 I HA -0.235 3.935 4.170 0.000 0.000 0.251 287 I C 2.001 178.241 176.117 0.205 0.000 1.129 287 I CA 1.270 62.644 61.300 0.123 0.000 1.402 287 I CB -0.222 37.844 38.000 0.111 0.000 1.069 287 I HN 0.227 nan 8.210 nan 0.000 0.424 288 G N -0.278 108.634 108.800 0.186 0.000 2.422 288 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 288 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 288 G C 1.833 176.815 174.900 0.137 0.000 1.146 288 G CA 0.848 46.110 45.100 0.270 0.000 0.769 288 G HN 0.536 nan 8.290 nan 0.000 0.547 289 C N -0.044 119.289 119.300 0.055 0.000 2.432 289 C HA 0.007 4.467 4.460 0.000 0.000 0.277 289 C C 3.093 178.080 174.990 -0.004 0.000 1.249 289 C CA 1.142 60.146 59.018 -0.024 0.000 1.725 289 C CB -0.959 26.821 27.740 0.067 0.000 2.028 289 C HN 0.256 nan 8.230 nan 0.000 0.477 290 V N 1.138 121.099 119.914 0.080 0.000 2.295 290 V HA -0.228 3.892 4.120 0.000 0.000 0.246 290 V C 2.424 178.548 176.094 0.052 0.000 1.049 290 V CA 2.313 64.670 62.300 0.095 0.000 1.024 290 V CB -0.752 31.187 31.823 0.193 0.000 0.648 290 V HN 0.580 nan 8.190 nan 0.000 0.447 291 L N 0.258 121.561 121.223 0.133 0.000 2.042 291 L HA -0.200 4.140 4.340 0.000 0.000 0.210 291 L C 2.691 179.500 176.870 -0.103 0.000 1.076 291 L CA 1.761 56.673 54.840 0.119 0.000 0.749 291 L CB -0.801 41.515 42.059 0.428 0.000 0.893 291 L HN 0.365 nan 8.230 nan 0.000 0.432 292 A N -0.868 121.809 122.820 -0.239 0.000 2.019 292 A HA -0.223 4.097 4.320 0.000 0.000 0.219 292 A C 2.152 179.531 177.584 -0.342 0.000 1.164 292 A CA 1.463 53.193 52.037 -0.512 0.000 0.644 292 A CB -0.340 18.022 19.000 -1.063 0.000 0.805 292 A HN 0.539 nan 8.150 nan 0.000 0.449 293 Q N -2.173 117.511 119.800 -0.193 0.000 2.408 293 Q HA 0.045 4.385 4.340 0.000 0.000 0.205 293 Q C 1.390 177.355 176.000 -0.059 0.000 0.919 293 Q CA 0.769 56.550 55.803 -0.037 0.000 0.932 293 Q CB 0.139 28.911 28.738 0.058 0.000 1.058 293 Q HN 0.746 nan 8.270 nan 0.000 0.517 294 C N -0.962 118.220 119.300 -0.195 0.000 3.123 294 C HA 0.231 4.691 4.460 0.000 0.000 0.399 294 C C 1.995 176.773 174.990 -0.353 0.000 1.320 294 C CA -0.256 58.640 59.018 -0.203 0.000 1.949 294 C CB 0.001 27.633 27.740 -0.181 0.000 2.692 294 C HN 0.419 nan 8.230 nan 0.000 0.623 295 L N -0.178 120.658 121.223 -0.645 0.000 2.341 295 L HA 0.156 4.496 4.340 0.000 0.000 0.214 295 L C -0.026 176.376 176.870 -0.781 0.000 1.115 295 L CA 1.147 55.450 54.840 -0.895 0.000 0.820 295 L CB -0.159 41.015 42.059 -1.474 0.000 0.944 295 L HN 0.214 nan 8.230 nan 0.000 0.452 296 F N -0.379 119.417 119.950 -0.257 0.000 2.556 296 F HA 0.418 4.945 4.527 -0.000 0.000 0.327 296 F C 0.182 175.883 175.800 -0.166 0.000 1.059 296 F CA -1.684 56.148 58.000 -0.281 0.000 0.953 296 F CB 1.097 39.799 39.000 -0.497 0.000 1.227 296 F HN -0.117 nan 8.300 nan 0.000 0.478 297 D N -0.873 119.643 120.400 0.193 0.000 2.961 297 D HA 0.132 4.772 4.640 0.000 0.000 0.257 297 D C 0.798 177.219 176.300 0.202 0.000 1.211 297 D CA -0.401 53.724 54.000 0.208 0.000 1.066 297 D CB -0.312 40.563 40.800 0.125 0.000 1.291 297 D HN 0.452 nan 8.370 nan 0.000 0.629 298 E N -0.048 120.221 120.200 0.115 0.000 2.333 298 E HA -0.174 4.176 4.350 0.000 0.000 0.198 298 E C -0.162 176.479 176.600 0.069 0.000 1.007 298 E CA 1.007 57.459 56.400 0.086 0.000 0.845 298 E CB -0.456 29.282 29.700 0.064 0.000 0.766 298 E HN 0.381 nan 8.360 nan 0.000 0.507 299 D N 1.090 121.532 120.400 0.070 0.000 2.370 299 D HA 0.110 4.750 4.640 0.000 0.000 0.230 299 D C 1.614 177.929 176.300 0.025 0.000 1.143 299 D CA -0.170 53.856 54.000 0.044 0.000 0.834 299 D CB -0.083 40.744 40.800 0.045 0.000 0.944 299 D HN 0.270 nan 8.370 nan 0.000 0.504 300 I N 0.221 120.798 120.570 0.011 0.000 2.185 300 I HA -0.337 3.833 4.170 0.000 0.000 0.246 300 I C 1.868 177.863 176.117 -0.203 0.000 1.088 300 I CA 1.176 62.387 61.300 -0.148 0.000 1.347 300 I CB 0.253 38.143 38.000 -0.183 0.000 1.041 300 I HN -0.139 nan 8.210 nan 0.000 0.415 301 V N 1.508 121.356 119.914 -0.111 0.000 2.392 301 V HA -0.323 3.797 4.120 0.000 0.000 0.249 301 V C 1.801 177.844 176.094 -0.084 0.000 1.059 301 V CA 2.695 64.931 62.300 -0.107 0.000 1.051 301 V CB -1.146 30.635 31.823 -0.070 0.000 0.658 301 V HN 0.565 nan 8.190 nan 0.000 0.455 302 N N -0.578 118.093 118.700 -0.049 0.000 2.446 302 N HA -0.068 4.672 4.740 0.000 0.000 0.179 302 N C 1.616 177.123 175.510 -0.005 0.000 1.054 302 N CA 0.709 53.745 53.050 -0.025 0.000 0.905 302 N CB 0.066 38.548 38.487 -0.009 0.000 0.973 302 N HN 0.588 nan 8.380 nan 0.000 0.448 303 E N 0.356 120.561 120.200 0.008 0.000 2.290 303 E HA 0.143 4.493 4.350 0.000 0.000 0.197 303 E C 1.530 178.250 176.600 0.199 0.000 0.948 303 E CA 0.010 56.493 56.400 0.139 0.000 0.895 303 E CB 0.314 30.207 29.700 0.322 0.000 0.865 303 E HN 0.253 nan 8.360 nan 0.000 0.486 304 I N 0.852 121.369 120.570 -0.088 0.000 2.614 304 I HA -0.131 4.039 4.170 0.000 0.000 0.258 304 I C 1.587 177.834 176.117 0.216 0.000 1.189 304 I CA 0.551 61.800 61.300 -0.085 0.000 1.462 304 I CB 0.215 37.952 38.000 -0.439 0.000 1.092 304 I HN 0.015 nan 8.210 nan 0.000 0.442 305 A N -0.536 122.348 122.820 0.107 0.000 2.423 305 A HA 0.159 4.479 4.320 0.000 0.000 0.246 305 A C 1.308 178.924 177.584 0.053 0.000 1.278 305 A CA -0.058 52.036 52.037 0.095 0.000 0.903 305 A CB -0.147 18.866 19.000 0.022 0.000 0.997 305 A HN 0.279 nan 8.150 nan 0.000 0.510 306 E N 0.126 120.335 120.200 0.016 0.000 2.465 306 E HA 0.089 4.439 4.350 0.000 0.000 0.195 306 E C -0.356 175.951 176.600 -0.489 0.000 1.028 306 E CA 0.176 56.438 56.400 -0.230 0.000 0.899 306 E CB 0.007 29.525 29.700 -0.303 0.000 1.032 306 E HN 0.704 nan 8.360 nan 0.000 0.468 307 H N -0.387 118.678 119.070 -0.008 0.000 2.750 307 H HA 0.242 4.798 4.556 0.000 0.000 0.239 307 H C 0.629 175.872 175.328 -0.140 0.000 1.210 307 H CA -0.330 55.611 56.048 -0.179 0.000 0.936 307 H CB 0.427 29.883 29.762 -0.511 0.000 2.074 307 H HN -0.011 nan 8.280 nan 0.000 0.622 308 N N 1.706 120.455 118.700 0.081 0.000 2.043 308 N HA -0.123 4.617 4.740 0.000 0.000 0.193 308 N C 2.138 177.705 175.510 0.095 0.000 1.037 308 N CA 1.587 54.713 53.050 0.127 0.000 0.851 308 N CB -0.080 38.451 38.487 0.074 0.000 1.027 308 N HN 0.405 nan 8.380 nan 0.000 0.422 309 A N 0.520 123.374 122.820 0.057 0.000 1.902 309 A HA -0.134 4.186 4.320 0.000 0.000 0.217 309 A C 2.140 179.764 177.584 0.068 0.000 1.181 309 A CA 1.059 53.120 52.037 0.041 0.000 0.623 309 A CB -0.960 18.051 19.000 0.019 0.000 0.818 309 A HN 0.310 nan 8.150 nan 0.000 0.443 310 F N -0.035 119.869 119.950 -0.076 0.000 2.095 310 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 310 F C 1.806 177.616 175.800 0.016 0.000 1.104 310 F CA 1.611 59.569 58.000 -0.069 0.000 1.232 310 F CB -0.479 38.426 39.000 -0.159 0.000 0.987 310 F HN 0.204 nan 8.300 nan 0.000 0.475 311 F N 0.998 120.934 119.950 -0.023 0.000 2.216 311 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 311 F C 2.897 178.582 175.800 -0.192 0.000 1.085 311 F CA 1.539 59.418 58.000 -0.201 0.000 1.326 311 F CB -1.827 37.102 39.000 -0.118 0.000 1.027 311 F HN 0.147 nan 8.300 nan 0.000 0.497 312 T N -1.981 112.605 114.554 0.054 0.000 2.833 312 T HA -0.194 4.156 4.350 0.000 0.000 0.269 312 T C 1.849 176.507 174.700 -0.069 0.000 1.054 312 T CA 1.339 63.428 62.100 -0.019 0.000 1.135 312 T CB -0.359 68.499 68.868 -0.017 0.000 0.869 312 T HN 0.251 nan 8.240 nan 0.000 0.466 313 K N 0.468 120.816 120.400 -0.088 0.000 2.243 313 K HA 0.237 4.557 4.320 0.000 0.000 0.201 313 K C 2.099 178.677 176.600 -0.036 0.000 1.051 313 K CA 1.118 57.352 56.287 -0.088 0.000 0.970 313 K CB -0.084 32.312 32.500 -0.173 0.000 0.755 313 K HN 0.643 nan 8.250 nan 0.000 0.465 314 I N -2.769 117.717 120.570 -0.140 0.000 3.445 314 I HA 0.067 4.237 4.170 0.000 0.000 0.288 314 I C 0.436 176.388 176.117 -0.275 0.000 1.198 314 I CA 0.293 61.488 61.300 -0.175 0.000 1.417 314 I CB 0.173 37.991 38.000 -0.302 0.000 1.205 314 I HN -0.197 nan 8.210 nan 0.000 0.448 315 L N 3.424 124.529 121.223 -0.198 0.000 2.423 315 L HA 0.225 4.565 4.340 0.000 0.000 0.249 315 L C 1.212 177.893 176.870 -0.315 0.000 1.276 315 L CA -0.488 54.237 54.840 -0.193 0.000 1.199 315 L CB 0.498 42.494 42.059 -0.104 0.000 1.407 315 L HN 0.313 nan 8.230 nan 0.000 0.410 316 V N -1.712 117.787 119.914 -0.691 0.000 3.541 316 V HA 0.096 4.216 4.120 0.000 0.000 0.267 316 V C 0.971 176.921 176.094 -0.241 0.000 1.213 316 V CA 0.746 62.784 62.300 -0.437 0.000 1.149 316 V CB -0.392 31.160 31.823 -0.450 0.000 0.822 316 V HN 0.715 nan 8.190 nan 0.000 0.462 317 T N -4.860 109.618 114.554 -0.127 0.000 2.841 317 T HA 0.585 4.935 4.350 0.000 0.000 0.296 317 T C -2.541 172.242 174.700 0.138 0.000 1.166 317 T CA -1.302 60.843 62.100 0.074 0.000 1.007 317 T CB 1.673 70.650 68.868 0.181 0.000 1.253 317 T HN -0.044 nan 8.240 nan 0.000 0.511 318 P HA -0.013 nan 4.420 nan 0.000 0.219 318 P C 1.229 178.612 177.300 0.138 0.000 1.146 318 P CA 0.855 64.016 63.100 0.102 0.000 0.808 318 P CB 0.161 31.909 31.700 0.080 0.000 0.779 319 E N -1.383 118.917 120.200 0.167 0.000 2.106 319 E HA -0.199 4.151 4.350 0.000 0.000 0.192 319 E C 1.508 178.187 176.600 0.132 0.000 0.984 319 E CA 0.904 57.386 56.400 0.136 0.000 0.806 319 E CB -0.390 29.365 29.700 0.091 0.000 0.750 319 E HN 0.292 nan 8.360 nan 0.000 0.458 320 Y N 0.925 121.255 120.300 0.050 0.000 2.242 320 Y HA -0.149 4.401 4.550 0.000 0.000 0.291 320 Y C 2.255 178.184 175.900 0.048 0.000 1.137 320 Y CA 1.369 59.498 58.100 0.049 0.000 1.181 320 Y CB 0.084 38.555 38.460 0.018 0.000 0.989 320 Y HN 0.104 nan 8.280 nan 0.000 0.527 321 E N 0.268 120.575 120.200 0.178 0.000 2.072 321 E HA -0.233 4.117 4.350 0.000 0.000 0.191 321 E C 2.086 178.741 176.600 0.091 0.000 0.985 321 E CA 1.075 57.520 56.400 0.075 0.000 0.801 321 E CB -0.136 29.576 29.700 0.021 0.000 0.750 321 E HN 0.358 nan 8.360 nan 0.000 0.452 322 K N 0.992 121.458 120.400 0.110 0.000 2.063 322 K HA -0.169 4.151 4.320 0.000 0.000 0.208 322 K C 1.896 178.525 176.600 0.049 0.000 1.048 322 K CA 1.255 57.614 56.287 0.121 0.000 0.928 322 K CB 0.035 32.646 32.500 0.186 0.000 0.713 322 K HN 0.033 nan 8.250 nan 0.000 0.442 323 N N -0.045 118.707 118.700 0.087 0.000 2.188 323 N HA -0.150 4.590 4.740 0.000 0.000 0.184 323 N C 1.735 177.163 175.510 -0.136 0.000 1.018 323 N CA 1.032 54.088 53.050 0.010 0.000 0.858 323 N CB -0.176 38.368 38.487 0.094 0.000 0.989 323 N HN 0.170 nan 8.380 nan 0.000 0.426 324 F N 1.973 121.829 119.950 -0.157 0.000 2.095 324 F HA -0.166 4.361 4.527 0.000 0.000 0.298 324 F C 2.344 177.965 175.800 -0.299 0.000 1.104 324 F CA 1.261 59.145 58.000 -0.194 0.000 1.232 324 F CB -0.049 38.827 39.000 -0.207 0.000 0.987 324 F HN -0.077 nan 8.300 nan 0.000 0.475 325 M N 0.397 119.904 119.600 -0.156 0.000 2.159 325 M HA -0.097 4.383 4.480 0.000 0.000 0.263 325 M C 2.581 178.552 176.300 -0.548 0.000 1.063 325 M CA 1.462 56.491 55.300 -0.450 0.000 1.110 325 M CB -2.332 29.983 32.600 -0.475 0.000 1.374 325 M HN 0.308 nan 8.290 nan 0.000 0.411 326 G N -0.264 108.048 108.800 -0.814 0.000 2.422 326 G HA2 -0.124 3.836 3.960 0.000 0.000 0.218 326 G HA3 -0.124 3.836 3.960 0.000 0.000 0.218 326 G C 1.598 176.131 174.900 -0.612 0.000 1.146 326 G CA 1.066 45.312 45.100 -1.423 0.000 0.769 326 G HN 0.555 nan 8.290 nan 0.000 0.547 327 G N 1.042 109.551 108.800 -0.485 0.000 2.402 327 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 327 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 327 G C 1.655 176.431 174.900 -0.206 0.000 1.162 327 G CA 0.745 45.681 45.100 -0.272 0.000 0.777 327 G HN 0.307 nan 8.290 nan 0.000 0.539 328 I N 1.148 121.508 120.570 -0.349 0.000 2.264 328 I HA -0.151 4.019 4.170 0.000 0.000 0.248 328 I C 2.469 178.625 176.117 0.065 0.000 1.111 328 I CA 1.354 62.551 61.300 -0.171 0.000 1.382 328 I CB -0.993 36.821 38.000 -0.311 0.000 1.060 328 I HN 0.370 nan 8.210 nan 0.000 0.418 329 E N 0.946 121.187 120.200 0.068 0.000 2.077 329 E HA -0.212 4.138 4.350 0.000 0.000 0.193 329 E C 2.394 179.096 176.600 0.170 0.000 0.989 329 E CA 1.079 57.617 56.400 0.230 0.000 0.800 329 E CB 0.109 30.003 29.700 0.323 0.000 0.746 329 E HN 0.401 nan 8.360 nan 0.000 0.452 330 R N -0.498 120.085 120.500 0.139 0.000 2.075 330 R HA -0.112 4.228 4.340 0.000 0.000 0.232 330 R C 2.340 178.744 176.300 0.174 0.000 1.126 330 R CA 1.273 57.461 56.100 0.146 0.000 0.963 330 R CB -0.466 29.918 30.300 0.139 0.000 0.858 330 R HN 0.225 nan 8.270 nan 0.000 0.435 331 F N 1.738 121.718 119.950 0.049 0.000 2.069 331 F HA -0.203 4.324 4.527 0.000 0.000 0.298 331 F C 1.877 177.771 175.800 0.156 0.000 1.113 331 F CA 1.597 59.659 58.000 0.103 0.000 1.214 331 F CB -0.227 38.788 39.000 0.025 0.000 0.978 331 F HN -0.109 nan 8.300 nan 0.000 0.474 332 L N -0.596 120.697 121.223 0.117 0.000 2.109 332 L HA -0.018 4.322 4.340 0.000 0.000 0.207 332 L C 2.713 179.586 176.870 0.004 0.000 1.086 332 L CA 1.197 56.044 54.840 0.011 0.000 0.760 332 L CB -1.379 40.753 42.059 0.122 0.000 0.910 332 L HN 0.334 nan 8.230 nan 0.000 0.437 333 G N -0.472 108.358 108.800 0.050 0.000 2.453 333 G HA2 -0.012 3.948 3.960 0.000 0.000 0.215 333 G HA3 -0.012 3.948 3.960 0.000 0.000 0.215 333 G C 1.559 176.462 174.900 0.005 0.000 1.147 333 G CA 0.174 45.295 45.100 0.036 0.000 0.802 333 G HN 0.158 nan 8.290 nan 0.000 0.535 334 L N -0.663 120.560 121.223 -0.001 0.000 2.262 334 L HA 0.266 4.606 4.340 0.000 0.000 0.197 334 L C 2.286 179.102 176.870 -0.091 0.000 1.073 334 L CA 0.789 55.615 54.840 -0.024 0.000 0.800 334 L CB 0.050 42.113 42.059 0.007 0.000 0.987 334 L HN 0.074 nan 8.230 nan 0.000 0.470 335 E N -2.037 118.069 120.200 -0.157 0.000 2.511 335 E HA 0.106 4.456 4.350 0.000 0.000 0.209 335 E C 0.054 176.259 176.600 -0.659 0.000 0.986 335 E CA 0.194 56.381 56.400 -0.355 0.000 0.974 335 E CB 0.531 30.007 29.700 -0.374 0.000 1.030 335 E HN 0.318 nan 8.360 nan 0.000 0.490 336 H N 0.166 119.060 119.070 -0.293 0.000 2.624 336 H HA 0.291 4.847 4.556 0.000 0.000 0.233 336 H C 0.304 175.504 175.328 -0.214 0.000 1.376 336 H CA -0.176 55.675 56.048 -0.328 0.000 1.137 336 H CB 0.484 29.846 29.762 -0.666 0.000 1.867 336 H HN -0.009 nan 8.280 nan 0.000 0.547 337 K N 0.202 120.558 120.400 -0.073 0.000 2.211 337 K HA -0.126 4.194 4.320 0.000 0.000 0.204 337 K C 0.837 177.426 176.600 -0.017 0.000 1.047 337 K CA 1.206 57.471 56.287 -0.037 0.000 0.935 337 K CB 0.283 32.761 32.500 -0.036 0.000 0.728 337 K HN 0.193 nan 8.250 nan 0.000 0.452 338 D N 0.773 121.163 120.400 -0.017 0.000 2.309 338 D HA -0.111 4.529 4.640 0.000 0.000 0.212 338 D C 1.328 177.633 176.300 0.007 0.000 0.968 338 D CA 0.909 54.907 54.000 -0.002 0.000 0.882 338 D CB 0.046 40.847 40.800 0.001 0.000 0.918 338 D HN 0.195 nan 8.370 nan 0.000 0.503 339 L N -0.120 121.106 121.223 0.006 0.000 2.592 339 L HA 0.194 4.534 4.340 0.000 0.000 0.227 339 L C 1.970 178.858 176.870 0.030 0.000 1.127 339 L CA -0.093 54.757 54.840 0.017 0.000 0.884 339 L CB 0.135 42.199 42.059 0.009 0.000 1.065 339 L HN -0.014 nan 8.230 nan 0.000 0.457 340 I N 1.210 121.795 120.570 0.025 0.000 2.194 340 I HA -0.226 3.944 4.170 0.000 0.000 0.246 340 I C -0.326 175.815 176.117 0.041 0.000 1.093 340 I CA 1.530 62.855 61.300 0.042 0.000 1.355 340 I CB -1.159 36.862 38.000 0.035 0.000 1.046 340 I HN 0.232 nan 8.210 nan 0.000 0.413 341 P HA -0.142 nan 4.420 nan 0.000 0.223 341 P C 1.538 178.849 177.300 0.018 0.000 1.144 341 P CA 1.215 64.329 63.100 0.024 0.000 0.783 341 P CB -0.041 31.669 31.700 0.016 0.000 0.771 342 L N -2.015 119.220 121.223 0.019 0.000 2.552 342 L HA -0.042 4.298 4.340 0.000 0.000 0.227 342 L C 2.079 178.945 176.870 -0.005 0.000 1.146 342 L CA 0.102 54.944 54.840 0.003 0.000 0.858 342 L CB -0.679 41.386 42.059 0.009 0.000 0.969 342 L HN 0.025 nan 8.230 nan 0.000 0.451 343 L N 1.547 122.784 121.223 0.024 0.000 2.013 343 L HA -0.116 4.224 4.340 0.000 0.000 0.212 343 L C -0.435 176.423 176.870 -0.020 0.000 1.073 343 L CA 2.282 57.140 54.840 0.031 0.000 0.753 343 L CB -1.424 40.698 42.059 0.105 0.000 0.890 343 L HN 0.103 nan 8.230 nan 0.000 0.432 344 P HA -0.186 nan 4.420 nan 0.000 0.215 344 P C 1.465 178.643 177.300 -0.204 0.000 1.153 344 P CA 1.422 64.489 63.100 -0.055 0.000 0.853 344 P CB -0.025 31.695 31.700 0.033 0.000 0.788 345 K N 0.112 120.429 120.400 -0.140 0.000 2.097 345 K HA -0.065 4.255 4.320 0.000 0.000 0.206 345 K C 2.000 178.481 176.600 -0.199 0.000 1.049 345 K CA 1.183 57.370 56.287 -0.166 0.000 0.933 345 K CB -1.231 31.209 32.500 -0.100 0.000 0.717 345 K HN 0.044 nan 8.250 nan 0.000 0.442 346 I N 0.328 120.797 120.570 -0.168 0.000 2.163 346 I HA -0.306 3.864 4.170 0.000 0.000 0.243 346 I C 2.001 177.977 176.117 -0.236 0.000 1.085 346 I CA 1.179 62.373 61.300 -0.176 0.000 1.347 346 I CB -0.220 37.699 38.000 -0.134 0.000 1.044 346 I HN 0.119 nan 8.210 nan 0.000 0.408 347 L N -0.311 120.717 121.223 -0.324 0.000 2.046 347 L HA -0.188 4.152 4.340 0.000 0.000 0.208 347 L C 2.591 179.025 176.870 -0.727 0.000 1.077 347 L CA 0.905 55.453 54.840 -0.488 0.000 0.747 347 L CB -0.651 41.065 42.059 -0.571 0.000 0.896 347 L HN 0.083 nan 8.230 nan 0.000 0.432 348 V N -0.488 118.918 119.914 -0.848 0.000 2.332 348 V HA -0.302 3.818 4.120 0.000 0.000 0.248 348 V C 2.625 178.607 176.094 -0.187 0.000 1.055 348 V CA 1.633 63.594 62.300 -0.565 0.000 1.038 348 V CB -0.531 31.064 31.823 -0.380 0.000 0.651 348 V HN 0.496 nan 8.190 nan 0.000 0.450 349 Q N -0.521 119.173 119.800 -0.178 0.000 2.079 349 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 349 Q C 2.310 178.272 176.000 -0.062 0.000 0.974 349 Q CA 1.534 57.281 55.803 -0.094 0.000 0.840 349 Q CB -0.339 28.337 28.738 -0.104 0.000 0.898 349 Q HN 0.567 nan 8.270 nan 0.000 0.430 350 L N -0.614 120.555 121.223 -0.091 0.000 2.093 350 L HA -0.189 4.151 4.340 0.000 0.000 0.208 350 L C 2.439 179.312 176.870 0.005 0.000 1.085 350 L CA 1.220 56.017 54.840 -0.072 0.000 0.755 350 L CB -0.623 41.376 42.059 -0.101 0.000 0.904 350 L HN 0.178 nan 8.230 nan 0.000 0.435 351 Y N 1.175 121.435 120.300 -0.067 0.000 2.114 351 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 351 Y C 2.246 178.182 175.900 0.060 0.000 1.143 351 Y CA 2.007 60.144 58.100 0.063 0.000 1.135 351 Y CB -0.398 38.205 38.460 0.240 0.000 0.980 351 Y HN 0.177 nan 8.280 nan 0.000 0.499 352 N N -0.108 118.638 118.700 0.077 0.000 2.289 352 N HA -0.164 4.576 4.740 0.000 0.000 0.184 352 N C 0.805 176.270 175.510 -0.076 0.000 1.016 352 N CA 0.945 53.980 53.050 -0.024 0.000 0.872 352 N CB -0.093 38.430 38.487 0.060 0.000 0.973 352 N HN 0.424 nan 8.380 nan 0.000 0.433 353 N N 0.662 119.329 118.700 -0.055 0.000 2.270 353 N HA -0.013 4.727 4.740 0.000 0.000 0.198 353 N C -0.745 174.730 175.510 -0.058 0.000 1.117 353 N CA 0.341 53.367 53.050 -0.041 0.000 0.845 353 N CB 0.613 39.099 38.487 -0.002 0.000 0.980 353 N HN 0.045 nan 8.380 nan 0.000 0.486 354 D N 0.212 120.550 120.400 -0.103 0.000 2.911 354 D HA -0.189 4.451 4.640 0.000 0.000 0.227 354 D C 1.106 177.357 176.300 -0.082 0.000 1.164 354 D CA 0.405 54.344 54.000 -0.101 0.000 0.782 354 D CB -1.507 39.239 40.800 -0.089 0.000 1.094 354 D HN 0.425 nan 8.370 nan 0.000 0.425 355 I N -0.633 119.879 120.570 -0.098 0.000 2.286 355 I HA -0.127 4.043 4.170 0.000 0.000 0.245 355 I C 1.080 177.054 176.117 -0.238 0.000 1.104 355 I CA 0.848 62.041 61.300 -0.178 0.000 1.397 355 I CB 0.095 37.942 38.000 -0.256 0.000 1.072 355 I HN 0.070 nan 8.210 nan 0.000 0.417 356 I N 0.223 120.696 120.570 -0.161 0.000 2.545 356 I HA 0.179 4.349 4.170 0.000 0.000 0.292 356 I C 0.375 176.494 176.117 0.004 0.000 1.040 356 I CA -0.546 60.694 61.300 -0.099 0.000 1.068 356 I CB 1.684 39.627 38.000 -0.094 0.000 1.251 356 I HN 0.047 nan 8.210 nan 0.000 0.424 357 S N 4.035 119.751 115.700 0.028 0.000 2.593 357 S HA 0.187 4.657 4.470 0.000 0.000 0.269 357 S C 0.946 175.635 174.600 0.148 0.000 1.334 357 S CA -0.266 57.977 58.200 0.072 0.000 1.015 357 S CB 1.251 64.486 63.200 0.058 0.000 0.912 357 S HN 0.621 nan 8.310 nan 0.000 0.541 358 E N 0.768 121.083 120.200 0.191 0.000 2.097 358 E HA -0.244 4.106 4.350 0.000 0.000 0.196 358 E C 1.959 178.661 176.600 0.170 0.000 1.000 358 E CA 1.629 58.175 56.400 0.242 0.000 0.804 358 E CB -0.172 29.667 29.700 0.231 0.000 0.740 358 E HN 0.916 nan 8.360 nan 0.000 0.454 359 E N 0.553 120.828 120.200 0.125 0.000 2.085 359 E HA -0.232 4.118 4.350 0.000 0.000 0.194 359 E C 1.908 178.582 176.600 0.123 0.000 0.994 359 E CA 1.050 57.513 56.400 0.105 0.000 0.801 359 E CB 0.193 29.942 29.700 0.081 0.000 0.743 359 E HN 0.123 nan 8.360 nan 0.000 0.453 360 E N 0.350 120.625 120.200 0.124 0.000 2.107 360 E HA -0.119 4.231 4.350 0.000 0.000 0.191 360 E C 2.222 178.928 176.600 0.176 0.000 0.982 360 E CA 0.633 57.114 56.400 0.135 0.000 0.809 360 E CB -0.112 29.647 29.700 0.099 0.000 0.756 360 E HN 0.459 nan 8.360 nan 0.000 0.459 361 I N 0.653 121.334 120.570 0.185 0.000 2.226 361 I HA -0.259 3.911 4.170 0.000 0.000 0.245 361 I C 2.421 178.703 176.117 0.275 0.000 1.100 361 I CA 0.817 62.264 61.300 0.245 0.000 1.374 361 I CB -0.249 37.932 38.000 0.301 0.000 1.057 361 I HN 0.091 nan 8.210 nan 0.000 0.413 362 M N 0.067 119.791 119.600 0.207 0.000 2.117 362 M HA -0.207 4.273 4.480 0.000 0.000 0.262 362 M C 2.416 178.810 176.300 0.157 0.000 1.065 362 M CA 1.605 57.000 55.300 0.158 0.000 1.114 362 M CB -1.300 31.363 32.600 0.105 0.000 1.361 362 M HN 0.241 nan 8.290 nan 0.000 0.408 363 R N -0.458 120.142 120.500 0.167 0.000 2.083 363 R HA -0.212 4.128 4.340 0.000 0.000 0.237 363 R C 2.239 178.654 176.300 0.191 0.000 1.137 363 R CA 1.716 57.911 56.100 0.158 0.000 0.951 363 R CB -0.538 29.860 30.300 0.163 0.000 0.851 363 R HN 0.262 nan 8.270 nan 0.000 0.434 364 F N 0.315 120.321 119.950 0.093 0.000 2.171 364 F HA -0.000 4.526 4.527 -0.000 0.000 0.300 364 F C 1.904 177.755 175.800 0.085 0.000 1.090 364 F CA 1.931 59.985 58.000 0.090 0.000 1.293 364 F CB -0.379 38.671 39.000 0.083 0.000 1.013 364 F HN 0.119 nan 8.300 nan 0.000 0.486 365 G N -1.936 106.974 108.800 0.183 0.000 3.042 365 G HA2 -0.006 3.954 3.960 0.000 0.000 0.212 365 G HA3 -0.006 3.954 3.960 0.000 0.000 0.212 365 G C 1.186 176.105 174.900 0.032 0.000 1.166 365 G CA 0.830 45.985 45.100 0.092 0.000 0.767 365 G HN 0.443 nan 8.290 nan 0.000 0.546 366 T N -3.316 111.255 114.554 0.029 0.000 2.975 366 T HA 0.355 4.705 4.350 0.000 0.000 0.257 366 T C 0.558 175.257 174.700 -0.002 0.000 1.003 366 T CA -0.217 61.894 62.100 0.017 0.000 0.932 366 T CB 0.670 69.558 68.868 0.033 0.000 1.087 366 T HN -0.063 nan 8.240 nan 0.000 0.512 367 K N 2.390 122.780 120.400 -0.017 0.000 2.371 367 K HA 0.599 4.919 4.320 0.000 0.000 0.251 367 K C -0.413 176.152 176.600 -0.059 0.000 0.934 367 K CA -0.443 55.833 56.287 -0.018 0.000 0.798 367 K CB 2.253 34.761 32.500 0.014 0.000 1.204 367 K HN 0.347 nan 8.250 nan 0.000 0.427 368 S N -0.115 115.557 115.700 -0.045 0.000 2.672 368 S HA 0.572 5.042 4.470 0.000 0.000 0.276 368 S C -0.047 174.543 174.600 -0.017 0.000 1.207 368 S CA -0.544 57.623 58.200 -0.054 0.000 1.002 368 S CB 1.542 64.718 63.200 -0.040 0.000 0.998 368 S HN 0.500 nan 8.310 nan 0.000 0.542 369 S N -0.408 115.293 115.700 0.001 0.000 2.536 369 S HA 0.443 4.913 4.470 0.000 0.000 0.271 369 S C -0.380 174.235 174.600 0.025 0.000 1.134 369 S CA -0.874 57.344 58.200 0.030 0.000 0.897 369 S CB 1.353 64.609 63.200 0.093 0.000 1.094 369 S HN 0.760 nan 8.310 nan 0.000 0.473 370 K N 2.127 122.523 120.400 -0.007 0.000 2.404 370 K HA 0.174 4.494 4.320 0.000 0.000 0.194 370 K C 1.634 178.196 176.600 -0.065 0.000 1.023 370 K CA -0.107 56.169 56.287 -0.019 0.000 1.094 370 K CB 0.185 32.669 32.500 -0.026 0.000 0.841 370 K HN 0.502 nan 8.250 nan 0.000 0.523 371 K N 0.344 120.661 120.400 -0.138 0.000 2.103 371 K HA -0.058 4.262 4.320 0.000 0.000 0.204 371 K C 0.841 177.146 176.600 -0.491 0.000 1.052 371 K CA 1.342 57.399 56.287 -0.383 0.000 0.945 371 K CB 0.160 32.285 32.500 -0.625 0.000 0.722 371 K HN 0.034 nan 8.250 nan 0.000 0.443 372 F N -0.189 119.789 119.950 0.047 0.000 2.653 372 F HA 0.131 4.658 4.527 -0.000 0.000 0.288 372 F C 0.540 176.369 175.800 0.049 0.000 1.121 372 F CA -0.461 57.572 58.000 0.055 0.000 1.384 372 F CB 0.807 39.859 39.000 0.087 0.000 1.115 372 F HN -0.189 nan 8.300 nan 0.000 0.599 373 V N -4.114 115.919 119.914 0.198 0.000 3.159 373 V HA 0.647 4.767 4.120 0.000 0.000 0.308 373 V C -2.919 173.214 176.094 0.066 0.000 1.190 373 V CA -2.980 59.392 62.300 0.120 0.000 1.037 373 V CB 1.386 33.282 31.823 0.123 0.000 1.060 373 V HN -0.313 nan 8.190 nan 0.000 0.437 374 P HA 0.171 nan 4.420 nan 0.000 0.267 374 P C 0.612 177.923 177.300 0.020 0.000 1.200 374 P CA -0.034 63.079 63.100 0.022 0.000 0.772 374 P CB 0.564 32.273 31.700 0.016 0.000 0.855 375 K N 1.919 122.324 120.400 0.009 0.000 2.059 375 K HA -0.251 4.069 4.320 0.000 0.000 0.212 375 K C 1.491 178.091 176.600 0.001 0.000 1.050 375 K CA 1.630 57.919 56.287 0.003 0.000 0.927 375 K CB -0.053 32.446 32.500 -0.002 0.000 0.714 375 K HN 0.382 nan 8.250 nan 0.000 0.447 376 E N 0.221 120.422 120.200 0.001 0.000 2.106 376 E HA -0.126 4.224 4.350 0.000 0.000 0.192 376 E C 2.105 178.706 176.600 0.001 0.000 0.984 376 E CA 0.845 57.245 56.400 -0.001 0.000 0.806 376 E CB -0.222 29.478 29.700 -0.001 0.000 0.750 376 E HN 0.150 nan 8.360 nan 0.000 0.458 377 V N 1.017 120.937 119.914 0.009 0.000 2.343 377 V HA -0.221 3.899 4.120 0.000 0.000 0.247 377 V C 2.555 178.658 176.094 0.015 0.000 1.051 377 V CA 1.855 64.165 62.300 0.016 0.000 1.036 377 V CB -0.644 31.195 31.823 0.028 0.000 0.654 377 V HN 0.241 nan 8.190 nan 0.000 0.451 378 S N -0.429 115.279 115.700 0.013 0.000 2.359 378 S HA -0.274 4.196 4.470 0.000 0.000 0.224 378 S C 2.077 176.645 174.600 -0.054 0.000 1.035 378 S CA 2.023 60.215 58.200 -0.014 0.000 1.018 378 S CB -0.220 62.977 63.200 -0.005 0.000 0.876 378 S HN 0.636 nan 8.310 nan 0.000 0.448 379 K N 0.744 121.122 120.400 -0.036 0.000 2.057 379 K HA -0.114 4.206 4.320 0.000 0.000 0.207 379 K C 2.353 178.934 176.600 -0.031 0.000 1.049 379 K CA 1.448 57.712 56.287 -0.039 0.000 0.931 379 K CB -0.194 32.292 32.500 -0.023 0.000 0.714 379 K HN 0.344 nan 8.250 nan 0.000 0.440 380 K N 1.023 121.414 120.400 -0.015 0.000 2.026 380 K HA -0.141 4.179 4.320 0.000 0.000 0.208 380 K C 1.978 178.579 176.600 0.001 0.000 1.048 380 K CA 1.318 57.603 56.287 -0.004 0.000 0.929 380 K CB 0.011 32.513 32.500 0.003 0.000 0.713 380 K HN -0.078 nan 8.250 nan 0.000 0.439 381 V N 1.329 121.245 119.914 0.004 0.000 2.307 381 V HA -0.210 3.910 4.120 0.000 0.000 0.245 381 V C 2.346 178.442 176.094 0.003 0.000 1.045 381 V CA 1.924 64.243 62.300 0.033 0.000 1.024 381 V CB -0.484 31.387 31.823 0.080 0.000 0.651 381 V HN 0.340 nan 8.190 nan 0.000 0.449 382 R N -0.476 119.956 120.500 -0.115 0.000 2.148 382 R HA -0.067 4.273 4.340 0.000 0.000 0.223 382 R C 2.465 178.725 176.300 -0.068 0.000 1.088 382 R CA 0.843 56.815 56.100 -0.214 0.000 0.985 382 R CB -0.278 29.770 30.300 -0.420 0.000 0.880 382 R HN 0.342 nan 8.270 nan 0.000 0.451 383 R N 0.657 121.135 120.500 -0.037 0.000 2.127 383 R HA -0.078 4.262 4.340 0.000 0.000 0.238 383 R C 2.086 178.403 176.300 0.028 0.000 1.134 383 R CA 1.457 57.556 56.100 -0.003 0.000 0.975 383 R CB -0.319 29.979 30.300 -0.003 0.000 0.865 383 R HN 0.217 nan 8.270 nan 0.000 0.447 384 A N 0.085 122.929 122.820 0.040 0.000 2.121 384 A HA -0.012 4.308 4.320 0.000 0.000 0.218 384 A C 2.115 179.754 177.584 0.091 0.000 1.154 384 A CA 1.399 53.472 52.037 0.060 0.000 0.679 384 A CB -0.490 18.547 19.000 0.062 0.000 0.795 384 A HN 0.373 nan 8.150 nan 0.000 0.458 385 A N -0.225 122.666 122.820 0.118 0.000 2.119 385 A HA -0.024 4.296 4.320 0.000 0.000 0.217 385 A C 1.934 179.620 177.584 0.170 0.000 1.153 385 A CA 1.502 53.645 52.037 0.177 0.000 0.692 385 A CB -0.390 18.756 19.000 0.244 0.000 0.799 385 A HN 0.557 nan 8.150 nan 0.000 0.458 386 K N 0.348 120.814 120.400 0.111 0.000 2.059 386 K HA -0.176 4.144 4.320 0.000 0.000 0.212 386 K C -0.905 175.760 176.600 0.107 0.000 1.050 386 K CA 2.054 58.396 56.287 0.092 0.000 0.927 386 K CB -0.753 31.782 32.500 0.057 0.000 0.714 386 K HN 0.383 nan 8.250 nan 0.000 0.447 387 P HA -0.161 nan 4.420 nan 0.000 0.218 387 P C 1.140 178.544 177.300 0.175 0.000 1.149 387 P CA 1.103 64.276 63.100 0.121 0.000 0.817 387 P CB -0.106 31.656 31.700 0.102 0.000 0.785 388 F N 0.533 120.521 119.950 0.064 0.000 2.206 388 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 388 F C 2.040 177.929 175.800 0.148 0.000 1.090 388 F CA 0.973 59.020 58.000 0.079 0.000 1.323 388 F CB -0.553 38.455 39.000 0.013 0.000 1.028 388 F HN -0.297 nan 8.300 nan 0.000 0.492 389 I N 0.092 120.727 120.570 0.108 0.000 2.179 389 I HA -0.268 3.902 4.170 0.000 0.000 0.242 389 I C 2.302 178.391 176.117 -0.047 0.000 1.088 389 I CA 1.658 62.969 61.300 0.019 0.000 1.357 389 I CB -1.941 36.109 38.000 0.083 0.000 1.051 389 I HN 0.123 nan 8.210 nan 0.000 0.409 390 T N -0.209 114.346 114.554 0.003 0.000 2.720 390 T HA -0.252 4.098 4.350 0.000 0.000 0.268 390 T C 1.565 176.239 174.700 -0.044 0.000 1.037 390 T CA 1.612 63.705 62.100 -0.012 0.000 1.144 390 T CB -0.473 68.410 68.868 0.026 0.000 0.864 390 T HN 0.525 nan 8.240 nan 0.000 0.444 391 W N 1.569 122.736 121.300 -0.223 0.000 2.355 391 W HA -0.035 4.625 4.660 -0.000 0.000 0.309 391 W C 1.780 178.084 176.519 -0.357 0.000 1.206 391 W CA 0.824 58.003 57.345 -0.277 0.000 1.284 391 W CB -0.536 28.729 29.460 -0.324 0.000 1.145 391 W HN 0.147 nan 8.180 nan 0.000 0.502 392 L N 0.406 121.394 121.223 -0.393 0.000 2.083 392 L HA -0.227 4.113 4.340 0.000 0.000 0.209 392 L C 2.381 179.012 176.870 -0.400 0.000 1.083 392 L CA 1.838 56.370 54.840 -0.514 0.000 0.752 392 L CB -0.741 41.102 42.059 -0.360 0.000 0.899 392 L HN 0.056 nan 8.230 nan 0.000 0.433 393 E N -0.929 119.112 120.200 -0.266 0.000 2.208 393 E HA -0.154 4.196 4.350 0.000 0.000 0.193 393 E C 1.674 178.149 176.600 -0.208 0.000 0.988 393 E CA 1.617 57.907 56.400 -0.184 0.000 0.828 393 E CB 0.074 29.707 29.700 -0.111 0.000 0.763 393 E HN 0.552 nan 8.360 nan 0.000 0.478 394 T N -2.375 112.013 114.554 -0.277 0.000 3.044 394 T HA 0.483 4.833 4.350 0.000 0.000 0.260 394 T C 0.635 175.132 174.700 -0.339 0.000 1.019 394 T CA -0.082 61.871 62.100 -0.244 0.000 0.921 394 T CB 0.518 69.283 68.868 -0.172 0.000 1.053 394 T HN 0.076 nan 8.240 nan 0.000 0.533 406 L N 0.000 121.229 121.223 0.011 0.000 2.949 406 L HA 0.000 4.340 4.340 0.000 0.000 0.249 406 L CA 0.000 54.846 54.840 0.009 0.000 0.813 406 L CB 0.000 42.065 42.059 0.010 0.000 0.961 406 L HN 0.000 nan 8.230 nan 0.000 0.502