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 1ue0_1_A DATA FIRST_RESID 201 DATA SEQUENCE QDPSVYVRFP LKEPKKLGLE KASLLIWTTT PWTLPGNVAA AVHPEYTYAA DATA SEQUENCE FQVGDEALIL EEGLGRKLLG EGTQVLKTFP GKALEGLPYT PPYPQALEKG DATA SEQUENCE YFVVLADYVS QEDGTGIVHQ APAFGAEDLE TARVYGLPLL KTVDEEGKLL DATA SEQUENCE VEPFKGLYFR EANRAILRDL RGRGFLFKEE S 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 201 Q HA 0.000 nan 4.340 nan 0.000 0.214 201 Q C 0.000 176.028 176.000 0.046 0.000 1.003 201 Q CA 0.000 55.847 55.803 0.074 0.000 1.022 201 Q CB 0.000 28.814 28.738 0.126 0.000 1.108 202 D N 1.545 121.956 120.400 0.020 0.000 10.847 202 D HA -0.098 4.542 4.640 0.000 0.000 0.350 202 D C -2.560 173.757 176.300 0.028 0.000 3.129 202 D CA 0.694 54.702 54.000 0.015 0.000 2.659 202 D CB -0.163 40.661 40.800 0.040 0.000 1.194 202 D HN 0.250 nan 8.370 nan 0.000 0.939 203 P HA 0.078 nan 4.420 nan 0.000 0.255 203 P C -0.859 176.442 177.300 0.003 0.000 1.161 203 P CA 0.312 63.429 63.100 0.027 0.000 0.768 203 P CB 0.529 32.245 31.700 0.028 0.000 0.746 204 S N 1.861 117.576 115.700 0.024 0.000 2.565 204 S HA 0.467 4.937 4.470 0.000 0.000 0.274 204 S C 0.236 174.849 174.600 0.021 0.000 1.309 204 S CA -0.509 57.671 58.200 -0.033 0.000 1.043 204 S CB 0.536 63.821 63.200 0.141 0.000 0.939 204 S HN 0.365 nan 8.310 nan 0.000 0.504 205 V N 0.989 120.830 119.914 -0.123 0.000 3.078 205 V HA 0.664 4.784 4.120 0.000 0.000 0.311 205 V C -1.947 174.132 176.094 -0.027 0.000 1.138 205 V CA -1.077 61.238 62.300 0.025 0.000 1.007 205 V CB 1.242 33.086 31.823 0.034 0.000 1.045 205 V HN 0.755 nan 8.190 nan 0.000 0.432 206 Y N 1.232 121.681 120.300 0.249 0.000 2.331 206 Y HA 0.766 5.316 4.550 0.000 0.000 0.338 206 Y C 0.119 176.155 175.900 0.228 0.000 0.976 206 Y CA -0.577 57.698 58.100 0.292 0.000 1.137 206 Y CB 2.027 40.740 38.460 0.422 0.000 1.172 206 Y HN 0.583 nan 8.280 nan 0.000 0.478 207 V N 4.633 124.680 119.914 0.222 0.000 2.715 207 V HA 0.510 4.631 4.120 0.000 0.000 0.310 207 V C -0.245 175.929 176.094 0.133 0.000 1.054 207 V CA -1.350 61.060 62.300 0.182 0.000 0.928 207 V CB 1.984 33.856 31.823 0.081 0.000 1.007 207 V HN 0.674 nan 8.190 nan 0.000 0.437 208 R N 2.920 123.567 120.500 0.246 0.000 2.349 208 R HA 0.483 4.824 4.340 0.000 0.000 0.299 208 R C -1.416 175.155 176.300 0.452 0.000 1.027 208 R CA -0.354 55.864 56.100 0.197 0.000 0.958 208 R CB 0.825 31.183 30.300 0.096 0.000 1.047 208 R HN 0.431 nan 8.270 nan 0.000 0.468 209 F N 3.620 123.595 119.950 0.041 0.000 2.359 209 F HA 0.345 4.872 4.527 0.000 0.000 0.369 209 F C -2.032 173.796 175.800 0.047 0.000 1.084 209 F CA -3.566 54.455 58.000 0.034 0.000 1.096 209 F CB 1.310 40.123 39.000 -0.312 0.000 1.335 209 F HN 0.221 nan 8.300 nan 0.000 0.457 210 P HA 0.060 nan 4.420 nan 0.000 0.263 210 P C -0.037 177.356 177.300 0.156 0.000 1.195 210 P CA 0.182 63.338 63.100 0.094 0.000 0.762 210 P CB 0.578 32.263 31.700 -0.026 0.000 0.799 211 L N 3.935 125.234 121.223 0.127 0.000 2.456 211 L HA 0.081 4.421 4.340 0.000 0.000 0.272 211 L C 1.750 178.674 176.870 0.089 0.000 1.189 211 L CA 0.188 55.109 54.840 0.135 0.000 0.846 211 L CB 0.324 42.440 42.059 0.096 0.000 1.111 211 L HN 0.449 nan 8.230 nan 0.000 0.475 212 K N 1.100 121.548 120.400 0.081 0.000 2.167 212 K HA 0.012 4.332 4.320 0.000 0.000 0.203 212 K C 0.021 176.637 176.600 0.028 0.000 1.052 212 K CA 0.853 57.163 56.287 0.040 0.000 0.956 212 K CB 0.318 32.831 32.500 0.022 0.000 0.735 212 K HN 0.504 nan 8.250 nan 0.000 0.451 213 E N 0.763 120.982 120.200 0.031 0.000 3.167 213 E HA 0.131 4.481 4.350 0.000 0.000 0.212 213 E C -2.391 174.224 176.600 0.026 0.000 1.143 213 E CA -1.637 54.776 56.400 0.021 0.000 1.002 213 E CB 1.341 31.049 29.700 0.012 0.000 1.315 213 E HN 0.036 nan 8.360 nan 0.000 0.422 214 P HA -0.060 nan 4.420 nan 0.000 0.250 214 P C 0.736 178.054 177.300 0.030 0.000 1.239 214 P CA 0.697 63.817 63.100 0.033 0.000 0.756 214 P CB 0.358 32.075 31.700 0.029 0.000 1.013 215 K N -1.170 119.245 120.400 0.024 0.000 2.462 215 K HA 0.174 4.494 4.320 0.000 0.000 0.201 215 K C 1.220 177.833 176.600 0.022 0.000 1.268 215 K CA 0.302 56.602 56.287 0.023 0.000 0.933 215 K CB 0.074 32.584 32.500 0.016 0.000 1.162 215 K HN 0.116 nan 8.250 nan 0.000 0.527 216 K N 1.252 121.661 120.400 0.016 0.000 2.665 216 K HA 0.053 4.373 4.320 0.000 0.000 0.196 216 K C 0.314 176.922 176.600 0.014 0.000 1.021 216 K CA 0.459 56.752 56.287 0.010 0.000 1.066 216 K CB 0.005 32.504 32.500 -0.001 0.000 0.849 216 K HN -0.061 nan 8.250 nan 0.000 0.500 217 L N -2.078 119.164 121.223 0.032 0.000 3.500 217 L HA 0.188 4.528 4.340 0.000 0.000 0.320 217 L C 0.655 177.574 176.870 0.081 0.000 1.205 217 L CA -0.009 54.868 54.840 0.061 0.000 1.117 217 L CB 1.127 43.222 42.059 0.061 0.000 1.542 217 L HN 0.123 nan 8.230 nan 0.000 0.622 218 G N 1.434 110.266 108.800 0.053 0.000 2.338 218 G HA2 -0.250 3.711 3.960 0.000 0.000 0.296 218 G HA3 -0.250 3.711 3.960 0.000 0.000 0.296 218 G C -0.275 174.655 174.900 0.050 0.000 1.040 218 G CA 0.594 45.722 45.100 0.046 0.000 1.004 218 G HN 0.206 nan 8.290 nan 0.000 0.509 219 L N -1.049 120.206 121.223 0.053 0.000 2.350 219 L HA 0.739 5.080 4.340 0.000 0.000 0.260 219 L C -0.304 176.590 176.870 0.040 0.000 1.015 219 L CA -1.438 53.433 54.840 0.052 0.000 0.821 219 L CB 2.051 44.157 42.059 0.078 0.000 1.370 219 L HN 0.289 nan 8.230 nan 0.000 0.416 220 E N 0.348 120.568 120.200 0.034 0.000 2.191 220 E HA 0.385 4.735 4.350 0.000 0.000 0.274 220 E C -1.045 175.571 176.600 0.027 0.000 0.948 220 E CA -0.985 55.431 56.400 0.027 0.000 0.802 220 E CB 1.065 30.778 29.700 0.021 0.000 1.137 220 E HN 0.373 nan 8.360 nan 0.000 0.397 221 K N 0.590 121.002 120.400 0.020 0.000 3.177 221 K HA -0.216 4.104 4.320 0.000 0.000 0.266 221 K C -0.562 176.051 176.600 0.022 0.000 0.937 221 K CA 0.658 56.954 56.287 0.014 0.000 0.702 221 K CB -1.636 30.870 32.500 0.010 0.000 1.365 221 K HN 0.691 nan 8.250 nan 0.000 0.466 222 A N 1.023 123.864 122.820 0.034 0.000 2.363 222 A HA 0.525 4.845 4.320 0.000 0.000 0.270 222 A C 0.115 177.729 177.584 0.049 0.000 1.121 222 A CA -0.074 51.993 52.037 0.050 0.000 0.800 222 A CB 0.951 19.992 19.000 0.068 0.000 1.052 222 A HN 0.219 nan 8.150 nan 0.000 0.493 223 S N 0.874 116.603 115.700 0.048 0.000 2.541 223 S HA 0.540 5.010 4.470 0.000 0.000 0.280 223 S C -0.565 174.066 174.600 0.052 0.000 1.112 223 S CA -0.537 57.694 58.200 0.053 0.000 0.925 223 S CB 1.160 64.374 63.200 0.023 0.000 1.067 223 S HN 0.604 nan 8.310 nan 0.000 0.479 224 L N 2.644 123.903 121.223 0.061 0.000 2.397 224 L HA 0.430 4.770 4.340 0.000 0.000 0.271 224 L C -0.370 176.476 176.870 -0.039 0.000 1.148 224 L CA -0.363 54.487 54.840 0.017 0.000 0.825 224 L CB 0.295 42.336 42.059 -0.031 0.000 1.117 224 L HN 0.375 nan 8.230 nan 0.000 0.456 225 L N 3.849 125.053 121.223 -0.032 0.000 2.295 225 L HA 0.501 4.841 4.340 0.000 0.000 0.285 225 L C -0.636 176.213 176.870 -0.036 0.000 1.035 225 L CA -0.614 54.200 54.840 -0.043 0.000 0.806 225 L CB 1.881 43.907 42.059 -0.055 0.000 1.214 225 L HN 0.482 nan 8.230 nan 0.000 0.426 226 I N 3.225 123.730 120.570 -0.108 0.000 2.569 226 I HA 0.338 4.509 4.170 0.000 0.000 0.296 226 I C -0.951 175.173 176.117 0.012 0.000 1.028 226 I CA -0.123 61.086 61.300 -0.150 0.000 1.082 226 I CB 2.022 39.677 38.000 -0.575 0.000 1.264 226 I HN 0.477 nan 8.210 nan 0.000 0.429 227 W N 6.413 127.608 121.300 -0.176 0.000 2.573 227 W HA 0.714 5.374 4.660 0.000 0.000 0.326 227 W C -0.706 175.680 176.519 -0.222 0.000 1.049 227 W CA -0.448 56.689 57.345 -0.346 0.000 1.220 227 W CB 1.581 30.779 29.460 -0.437 0.000 1.373 227 W HN 0.494 nan 8.180 nan 0.000 0.507 228 T N 3.019 117.010 114.554 -0.940 0.000 2.956 228 T HA 0.290 4.640 4.350 0.000 0.000 0.312 228 T C 0.438 174.561 174.700 -0.962 0.000 1.151 228 T CA 0.003 61.600 62.100 -0.839 0.000 1.024 228 T CB 1.213 69.842 68.868 -0.398 0.000 1.140 228 T HN 0.484 nan 8.240 nan 0.000 0.473 229 T N -0.316 113.729 114.554 -0.848 0.000 3.069 229 T HA 0.233 4.583 4.350 0.000 0.000 0.252 229 T C 0.670 175.187 174.700 -0.304 0.000 1.053 229 T CA 0.403 62.182 62.100 -0.534 0.000 0.964 229 T CB -0.314 68.297 68.868 -0.428 0.000 1.005 229 T HN 0.776 nan 8.240 nan 0.000 0.532 230 T N -0.067 114.263 114.554 -0.373 0.000 3.418 230 T HA 0.400 4.751 4.350 0.000 0.000 0.315 230 T C -2.196 172.191 174.700 -0.521 0.000 1.447 230 T CA -1.346 60.505 62.100 -0.416 0.000 1.641 230 T CB 1.481 69.957 68.868 -0.654 0.000 0.904 230 T HN -0.100 nan 8.240 nan 0.000 0.640 231 P HA -0.099 nan 4.420 nan 0.000 0.222 231 P C 1.779 178.958 177.300 -0.201 0.000 1.147 231 P CA 0.794 63.769 63.100 -0.209 0.000 0.790 231 P CB -0.223 31.423 31.700 -0.089 0.000 0.780 232 W N 1.548 122.729 121.300 -0.199 0.000 2.538 232 W HA -0.053 4.607 4.660 0.001 0.000 0.254 232 W C 0.809 177.176 176.519 -0.254 0.000 1.249 232 W CA 1.524 58.723 57.345 -0.244 0.000 1.253 232 W CB -2.354 26.996 29.460 -0.184 0.000 1.130 232 W HN 0.062 nan 8.180 nan 0.000 0.618 233 T N -1.162 112.867 114.554 -0.874 0.000 3.088 233 T HA 0.022 4.372 4.350 0.000 0.000 0.259 233 T C 1.916 176.568 174.700 -0.081 0.000 1.122 233 T CA 0.445 62.056 62.100 -0.816 0.000 1.095 233 T CB -0.679 67.458 68.868 -1.219 0.000 0.930 233 T HN 0.169 nan 8.240 nan 0.000 0.508 234 L N 0.980 122.123 121.223 -0.133 0.000 2.079 234 L HA -0.004 4.337 4.340 0.000 0.000 0.210 234 L C -0.474 176.529 176.870 0.222 0.000 1.081 234 L CA 1.279 56.079 54.840 -0.067 0.000 0.752 234 L CB -1.410 40.640 42.059 -0.015 0.000 0.896 234 L HN 0.245 nan 8.230 nan 0.000 0.433 235 P HA -0.118 nan 4.420 nan 0.000 0.222 235 P C 1.256 178.742 177.300 0.309 0.000 1.147 235 P CA 1.424 64.711 63.100 0.313 0.000 0.790 235 P CB -0.092 31.736 31.700 0.213 0.000 0.780 236 G N -1.280 107.729 108.800 0.348 0.000 3.088 236 G HA2 -0.063 3.898 3.960 0.000 0.000 0.212 236 G HA3 -0.063 3.898 3.960 0.000 0.000 0.212 236 G C 0.430 175.517 174.900 0.311 0.000 1.173 236 G CA -0.177 45.115 45.100 0.321 0.000 0.779 236 G HN 0.259 nan 8.290 nan 0.000 0.540 237 N N 0.183 119.123 118.700 0.399 0.000 2.454 237 N HA 0.176 4.916 4.740 0.000 0.000 0.254 237 N C 1.140 176.818 175.510 0.279 0.000 1.228 237 N CA 0.769 54.093 53.050 0.457 0.000 0.900 237 N CB 1.300 40.082 38.487 0.492 0.000 1.089 237 N HN 0.088 nan 8.380 nan 0.000 0.449 238 V N -0.577 119.419 119.914 0.138 0.000 3.380 238 V HA 0.726 4.846 4.120 0.000 0.000 0.277 238 V C 0.153 176.140 176.094 -0.178 0.000 1.590 238 V CA 0.492 62.680 62.300 -0.187 0.000 1.019 238 V CB -0.727 30.952 31.823 -0.240 0.000 0.828 238 V HN 0.743 nan 8.190 nan 0.000 0.427 239 A N -0.012 122.866 122.820 0.097 0.000 2.540 239 A HA 0.957 5.278 4.320 0.000 0.000 0.291 239 A C -1.015 176.746 177.584 0.296 0.000 1.083 239 A CA -0.188 51.902 52.037 0.089 0.000 0.650 239 A CB 0.934 19.768 19.000 -0.277 0.000 1.292 239 A HN 1.749 nan 8.150 nan 0.000 0.435 240 A N -0.077 122.891 122.820 0.248 0.000 2.353 240 A HA 0.829 5.150 4.320 0.000 0.000 0.299 240 A C -0.092 177.508 177.584 0.026 0.000 1.089 240 A CA 0.209 52.328 52.037 0.137 0.000 0.736 240 A CB 0.802 19.814 19.000 0.018 0.000 1.195 240 A HN 2.420 nan 8.150 nan 0.000 0.447 241 A N 1.965 124.787 122.820 0.003 0.000 2.301 241 A HA 0.746 5.066 4.320 0.000 0.000 0.312 241 A C 0.164 177.716 177.584 -0.053 0.000 1.182 241 A CA -0.056 51.949 52.037 -0.053 0.000 0.826 241 A CB 0.529 19.497 19.000 -0.053 0.000 1.134 241 A HN 2.144 nan 8.150 nan 0.000 0.501 242 V N 0.443 120.294 119.914 -0.106 0.000 3.001 242 V HA 0.604 4.725 4.120 0.000 0.000 0.314 242 V C -0.348 175.712 176.094 -0.057 0.000 1.099 242 V CA -0.838 61.415 62.300 -0.079 0.000 0.989 242 V CB 1.314 32.902 31.823 -0.392 0.000 1.040 242 V HN 0.989 nan 8.190 nan 0.000 0.434 243 H N 4.315 123.354 119.070 -0.051 0.000 2.580 243 H HA 0.457 5.014 4.556 0.000 0.000 0.322 243 H C -1.641 173.601 175.328 -0.143 0.000 1.082 243 H CA -1.547 54.313 56.048 -0.313 0.000 1.383 243 H CB 2.224 31.351 29.762 -1.058 0.000 1.450 243 H HN 0.590 nan 8.280 nan 0.000 0.505 244 P HA -0.172 nan 4.420 nan 0.000 0.221 244 P C 0.245 177.666 177.300 0.202 0.000 1.145 244 P CA 1.327 64.483 63.100 0.093 0.000 0.795 244 P CB 0.396 32.097 31.700 0.003 0.000 0.775 245 E N -2.325 118.064 120.200 0.315 0.000 2.472 245 E HA 0.042 4.393 4.350 0.000 0.000 0.196 245 E C 0.130 176.840 176.600 0.183 0.000 1.033 245 E CA -0.213 56.292 56.400 0.174 0.000 0.886 245 E CB -0.042 29.732 29.700 0.123 0.000 0.944 245 E HN 0.241 nan 8.360 nan 0.000 0.492 246 Y N 0.908 121.264 120.300 0.092 0.000 2.300 246 Y HA 0.203 4.753 4.550 0.000 0.000 0.328 246 Y C 0.810 176.689 175.900 -0.034 0.000 1.270 246 Y CA -1.157 56.896 58.100 -0.077 0.000 1.352 246 Y CB 0.611 38.934 38.460 -0.229 0.000 1.286 246 Y HN -0.307 nan 8.280 nan 0.000 0.536 247 T N 3.007 117.567 114.554 0.010 0.000 2.733 247 T HA 0.370 4.720 4.350 0.000 0.000 0.294 247 T C -0.875 173.725 174.700 -0.166 0.000 0.956 247 T CA -0.334 61.773 62.100 0.013 0.000 0.987 247 T CB -0.393 68.462 68.868 -0.022 0.000 0.920 247 T HN 0.242 nan 8.240 nan 0.000 0.470 248 Y N 1.416 121.855 120.300 0.232 0.000 2.419 248 Y HA 0.639 5.189 4.550 0.000 0.000 0.328 248 Y C 0.460 176.387 175.900 0.045 0.000 1.162 248 Y CA -0.864 57.396 58.100 0.266 0.000 1.174 248 Y CB 1.334 40.059 38.460 0.442 0.000 1.228 248 Y HN 0.728 nan 8.280 nan 0.000 0.473 249 A N 1.057 123.931 122.820 0.090 0.000 2.475 249 A HA 0.868 5.189 4.320 0.000 0.000 0.301 249 A C -1.428 175.993 177.584 -0.271 0.000 1.059 249 A CA -0.727 51.081 52.037 -0.383 0.000 0.710 249 A CB 0.945 19.511 19.000 -0.723 0.000 1.288 249 A HN 0.814 nan 8.150 nan 0.000 0.408 250 A N 1.125 123.706 122.820 -0.398 0.000 2.260 250 A HA 0.733 5.053 4.320 0.000 0.000 0.314 250 A C -1.016 176.381 177.584 -0.313 0.000 1.257 250 A CA -0.247 51.718 52.037 -0.120 0.000 0.871 250 A CB -0.206 18.800 19.000 0.010 0.000 1.166 250 A HN 0.625 nan 8.150 nan 0.000 0.522 251 F N 0.637 120.572 119.950 -0.025 0.000 2.421 251 F HA 0.475 5.002 4.527 0.000 0.000 0.337 251 F C 0.610 176.392 175.800 -0.029 0.000 1.105 251 F CA -0.372 57.604 58.000 -0.040 0.000 1.049 251 F CB 2.005 40.972 39.000 -0.055 0.000 1.139 251 F HN 0.599 nan 8.300 nan 0.000 0.479 252 Q N 2.512 122.397 119.800 0.141 0.000 2.349 252 Q HA 0.507 4.847 4.340 0.000 0.000 0.254 252 Q C -1.523 174.535 176.000 0.096 0.000 0.980 252 Q CA -0.193 55.661 55.803 0.086 0.000 0.924 252 Q CB 1.016 29.782 28.738 0.047 0.000 1.209 252 Q HN 0.505 nan 8.270 nan 0.000 0.445 253 V N 5.428 125.393 119.914 0.084 0.000 2.325 253 V HA 0.680 4.800 4.120 0.000 0.000 0.280 253 V C 0.882 177.023 176.094 0.079 0.000 1.016 253 V CA 0.129 62.481 62.300 0.087 0.000 0.818 253 V CB 0.287 32.170 31.823 0.100 0.000 1.019 253 V HN 1.035 nan 8.190 nan 0.000 0.434 254 G N 4.870 113.708 108.800 0.063 0.000 2.591 254 G HA2 -0.346 3.614 3.960 0.000 0.000 0.298 254 G HA3 -0.346 3.614 3.960 0.000 0.000 0.298 254 G C 0.463 175.389 174.900 0.043 0.000 1.195 254 G CA 0.743 45.873 45.100 0.051 0.000 0.989 254 G HN 0.753 nan 8.290 nan 0.000 0.551 255 D N 2.482 122.906 120.400 0.041 0.000 2.395 255 D HA 0.317 4.957 4.640 0.000 0.000 0.226 255 D C 0.765 177.085 176.300 0.033 0.000 1.146 255 D CA 0.919 54.938 54.000 0.032 0.000 0.830 255 D CB -0.307 40.508 40.800 0.025 0.000 0.958 255 D HN 0.743 nan 8.370 nan 0.000 0.501 256 E N -1.533 118.692 120.200 0.042 0.000 2.429 256 E HA 0.683 5.033 4.350 0.000 0.000 0.276 256 E C -1.507 175.119 176.600 0.043 0.000 0.953 256 E CA -1.412 55.011 56.400 0.037 0.000 0.787 256 E CB 1.446 31.168 29.700 0.036 0.000 1.307 256 E HN -0.076 nan 8.360 nan 0.000 0.458 257 A N 2.631 125.476 122.820 0.042 0.000 2.271 257 A HA 0.568 4.889 4.320 0.000 0.000 0.317 257 A C -0.800 176.819 177.584 0.058 0.000 1.245 257 A CA -0.755 51.317 52.037 0.058 0.000 0.857 257 A CB 0.374 19.411 19.000 0.062 0.000 1.175 257 A HN 0.541 nan 8.150 nan 0.000 0.512 258 L N 3.569 124.836 121.223 0.073 0.000 2.313 258 L HA 0.488 4.828 4.340 0.000 0.000 0.283 258 L C -0.657 176.316 176.870 0.172 0.000 1.013 258 L CA -0.323 54.538 54.840 0.034 0.000 0.816 258 L CB 1.558 43.528 42.059 -0.150 0.000 1.236 258 L HN 0.598 nan 8.230 nan 0.000 0.419 259 I N 5.461 126.128 120.570 0.162 0.000 2.336 259 I HA 0.522 4.693 4.170 0.000 0.000 0.292 259 I C -0.169 176.121 176.117 0.289 0.000 0.991 259 I CA -0.367 61.096 61.300 0.271 0.000 1.227 259 I CB 1.226 39.378 38.000 0.253 0.000 1.366 259 I HN 0.505 nan 8.210 nan 0.000 0.466 260 L N 2.440 123.922 121.223 0.431 0.000 2.933 260 L HA 0.571 4.911 4.340 0.000 0.000 0.271 260 L C -0.672 176.470 176.870 0.455 0.000 1.071 260 L CA -1.068 54.035 54.840 0.438 0.000 0.938 260 L CB 1.387 43.577 42.059 0.220 0.000 1.534 260 L HN 0.328 nan 8.230 nan 0.000 0.396 261 E N 1.162 121.481 120.200 0.197 0.000 2.414 261 E HA -0.054 4.296 4.350 0.000 0.000 0.263 261 E C 0.467 177.055 176.600 -0.019 0.000 1.000 261 E CA 0.809 57.051 56.400 -0.262 0.000 0.914 261 E CB 1.610 31.121 29.700 -0.315 0.000 0.948 261 E HN 0.790 nan 8.360 nan 0.000 0.444 262 E N 4.171 124.342 120.200 -0.050 0.000 2.070 262 E HA -0.190 4.160 4.350 0.000 0.000 0.197 262 E C 1.688 178.339 176.600 0.086 0.000 1.004 262 E CA 1.839 58.300 56.400 0.101 0.000 0.805 262 E CB -0.774 28.910 29.700 -0.026 0.000 0.744 262 E HN 0.620 nan 8.360 nan 0.000 0.451 263 G N 0.972 109.740 108.800 -0.054 0.000 2.421 263 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 263 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 263 G C 1.681 176.530 174.900 -0.085 0.000 1.171 263 G CA 1.094 46.148 45.100 -0.076 0.000 0.775 263 G HN 0.259 nan 8.290 nan 0.000 0.543 264 L N 0.755 121.918 121.223 -0.100 0.000 2.093 264 L HA 0.051 4.391 4.340 0.000 0.000 0.208 264 L C 3.173 179.945 176.870 -0.163 0.000 1.085 264 L CA 0.914 55.687 54.840 -0.111 0.000 0.755 264 L CB -0.616 41.397 42.059 -0.077 0.000 0.904 264 L HN 0.320 nan 8.230 nan 0.000 0.435 265 G N -0.153 108.541 108.800 -0.177 0.000 2.418 265 G HA2 -0.248 3.713 3.960 0.000 0.000 0.217 265 G HA3 -0.248 3.713 3.960 0.000 0.000 0.217 265 G C 1.740 176.269 174.900 -0.617 0.000 1.158 265 G CA 0.497 45.252 45.100 -0.575 0.000 0.771 265 G HN 0.257 nan 8.290 nan 0.000 0.545 266 R N 0.337 120.690 120.500 -0.245 0.000 2.096 266 R HA 0.021 4.362 4.340 0.000 0.000 0.235 266 R C 2.621 178.832 176.300 -0.148 0.000 1.127 266 R CA 1.371 57.393 56.100 -0.129 0.000 0.968 266 R CB -0.119 30.187 30.300 0.010 0.000 0.861 266 R HN 0.324 nan 8.270 nan 0.000 0.440 267 K N 0.035 120.347 120.400 -0.147 0.000 2.062 267 K HA -0.104 4.216 4.320 0.000 0.000 0.205 267 K C 1.949 178.455 176.600 -0.156 0.000 1.051 267 K CA 0.882 57.092 56.287 -0.128 0.000 0.941 267 K CB -0.127 32.303 32.500 -0.116 0.000 0.719 267 K HN 0.045 nan 8.250 nan 0.000 0.440 268 L N 1.040 122.134 121.223 -0.215 0.000 2.044 268 L HA -0.051 4.289 4.340 0.000 0.000 0.205 268 L C 1.773 178.516 176.870 -0.212 0.000 1.075 268 L CA 1.534 56.230 54.840 -0.240 0.000 0.747 268 L CB -0.053 41.810 42.059 -0.325 0.000 0.903 268 L HN 0.072 nan 8.230 nan 0.000 0.435 269 L N -0.812 120.245 121.223 -0.278 0.000 2.416 269 L HA 0.400 4.740 4.340 0.000 0.000 0.216 269 L C 0.726 177.515 176.870 -0.135 0.000 1.098 269 L CA 0.255 54.967 54.840 -0.213 0.000 0.840 269 L CB -0.541 41.300 42.059 -0.364 0.000 0.981 269 L HN 0.416 nan 8.230 nan 0.000 0.462 270 G N 0.380 109.098 108.800 -0.136 0.000 2.742 270 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 270 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 270 G C -0.056 174.819 174.900 -0.042 0.000 1.220 270 G CA -0.460 44.596 45.100 -0.072 0.000 0.783 270 G HN -0.000 nan 8.290 nan 0.000 0.646 271 E N 0.541 120.727 120.200 -0.024 0.000 2.160 271 E HA -0.015 4.335 4.350 0.000 0.000 0.195 271 E C 2.476 179.091 176.600 0.024 0.000 0.991 271 E CA 2.536 58.938 56.400 0.003 0.000 0.810 271 E CB -0.381 29.315 29.700 -0.007 0.000 0.742 271 E HN 0.998 nan 8.360 nan 0.000 0.466 272 G N -0.788 108.021 108.800 0.015 0.000 2.985 272 G HA2 -0.036 3.924 3.960 0.000 0.000 0.209 272 G HA3 -0.036 3.924 3.960 0.000 0.000 0.209 272 G C 0.300 175.225 174.900 0.041 0.000 1.165 272 G CA 0.111 45.224 45.100 0.022 0.000 0.776 272 G HN 0.109 nan 8.290 nan 0.000 0.541 273 T N 2.249 116.842 114.554 0.065 0.000 2.870 273 T HA 0.268 4.618 4.350 0.000 0.000 0.300 273 T C 0.098 174.885 174.700 0.145 0.000 0.989 273 T CA -0.215 61.948 62.100 0.105 0.000 1.139 273 T CB 0.978 69.913 68.868 0.112 0.000 0.920 273 T HN 0.221 nan 8.240 nan 0.000 0.537 274 Q N 2.068 121.927 119.800 0.099 0.000 2.330 274 Q HA 0.330 4.670 4.340 0.000 0.000 0.279 274 Q C -0.396 175.621 176.000 0.027 0.000 1.024 274 Q CA -0.124 55.710 55.803 0.052 0.000 0.900 274 Q CB 0.041 28.797 28.738 0.029 0.000 1.221 274 Q HN 0.371 nan 8.270 nan 0.000 0.396 275 V N 4.393 124.258 119.914 -0.082 0.000 2.394 275 V HA 0.166 4.286 4.120 0.000 0.000 0.282 275 V C 0.950 176.921 176.094 -0.205 0.000 1.031 275 V CA -0.360 61.778 62.300 -0.270 0.000 0.881 275 V CB 1.124 32.727 31.823 -0.366 0.000 0.982 275 V HN 0.813 nan 8.190 nan 0.000 0.451 276 L N 4.056 125.148 121.223 -0.218 0.000 2.249 276 L HA 0.235 4.575 4.340 0.000 0.000 0.207 276 L C 0.783 177.545 176.870 -0.180 0.000 1.090 276 L CA 0.751 55.504 54.840 -0.146 0.000 0.802 276 L CB -0.119 41.888 42.059 -0.087 0.000 0.947 276 L HN 0.774 nan 8.230 nan 0.000 0.453 277 K N -1.117 119.103 120.400 -0.300 0.000 2.772 277 K HA 0.441 4.761 4.320 0.000 0.000 0.292 277 K C -1.062 175.141 176.600 -0.661 0.000 1.049 277 K CA -0.807 55.258 56.287 -0.370 0.000 0.846 277 K CB 1.270 33.615 32.500 -0.257 0.000 1.514 277 K HN -0.136 nan 8.250 nan 0.000 0.373 278 T N -1.360 112.786 114.554 -0.681 0.000 2.903 278 T HA 0.848 5.198 4.350 0.000 0.000 0.299 278 T C -1.006 173.307 174.700 -0.645 0.000 1.093 278 T CA -0.789 60.847 62.100 -0.773 0.000 1.002 278 T CB 0.911 69.562 68.868 -0.361 0.000 1.127 278 T HN 0.630 nan 8.240 nan 0.000 0.488 279 F N -1.630 118.353 119.950 0.056 0.000 2.693 279 F HA 0.787 5.314 4.527 0.000 0.000 0.309 279 F C -3.155 172.738 175.800 0.155 0.000 1.129 279 F CA -2.820 55.230 58.000 0.083 0.000 0.948 279 F CB 0.124 39.167 39.000 0.072 0.000 1.315 279 F HN 0.454 nan 8.300 nan 0.000 0.447 280 P HA 0.201 nan 4.420 nan 0.000 0.277 280 P C 0.554 178.063 177.300 0.348 0.000 1.240 280 P CA 0.098 63.392 63.100 0.324 0.000 0.798 280 P CB 1.477 33.297 31.700 0.199 0.000 0.979 281 G N 2.520 111.582 108.800 0.437 0.000 2.469 281 G HA2 -0.312 3.648 3.960 0.000 0.000 0.220 281 G HA3 -0.312 3.648 3.960 0.000 0.000 0.220 281 G C 1.499 176.420 174.900 0.035 0.000 1.136 281 G CA 1.087 46.320 45.100 0.221 0.000 0.759 281 G HN 0.487 nan 8.290 nan 0.000 0.562 282 K N 1.400 121.849 120.400 0.081 0.000 2.160 282 K HA 0.028 4.348 4.320 0.000 0.000 0.206 282 K C 2.523 179.124 176.600 0.002 0.000 1.047 282 K CA 1.672 57.981 56.287 0.036 0.000 0.930 282 K CB -0.682 31.851 32.500 0.056 0.000 0.720 282 K HN 0.214 nan 8.250 nan 0.000 0.450 283 A N 0.299 123.119 122.820 0.000 0.000 2.015 283 A HA -0.020 4.301 4.320 0.000 0.000 0.219 283 A C 2.003 179.501 177.584 -0.143 0.000 1.163 283 A CA 1.289 53.297 52.037 -0.050 0.000 0.646 283 A CB -0.485 18.503 19.000 -0.018 0.000 0.806 283 A HN 0.335 nan 8.150 nan 0.000 0.448 284 L N -0.361 120.744 121.223 -0.196 0.000 2.492 284 L HA 0.035 4.375 4.340 0.000 0.000 0.223 284 L C 1.129 177.933 176.870 -0.110 0.000 1.132 284 L CA -0.068 54.634 54.840 -0.229 0.000 0.850 284 L CB -0.406 41.460 42.059 -0.322 0.000 0.966 284 L HN 0.484 nan 8.230 nan 0.000 0.454 285 E N 0.838 121.001 120.200 -0.062 0.000 2.529 285 E HA 0.038 4.388 4.350 0.000 0.000 0.259 285 E C 1.177 177.767 176.600 -0.018 0.000 0.966 285 E CA 0.821 57.221 56.400 -0.001 0.000 0.937 285 E CB 0.326 30.050 29.700 0.041 0.000 0.923 285 E HN 0.324 nan 8.360 nan 0.000 0.468 286 G N 3.439 112.244 108.800 0.008 0.000 2.199 286 G HA2 -0.305 3.656 3.960 0.000 0.000 0.254 286 G HA3 -0.305 3.656 3.960 0.000 0.000 0.254 286 G C 0.098 174.955 174.900 -0.073 0.000 0.982 286 G CA 0.146 45.131 45.100 -0.192 0.000 0.632 286 G HN 0.544 nan 8.290 nan 0.000 0.529 287 L N 3.792 125.032 121.223 0.028 0.000 2.584 287 L HA 0.370 4.710 4.340 0.000 0.000 0.272 287 L C -1.188 175.783 176.870 0.169 0.000 1.195 287 L CA -1.137 53.736 54.840 0.056 0.000 0.920 287 L CB 0.191 42.267 42.059 0.028 0.000 1.173 287 L HN 0.122 nan 8.230 nan 0.000 0.489 288 P HA 0.240 nan 4.420 nan 0.000 0.284 288 P C -1.737 175.643 177.300 0.133 0.000 1.253 288 P CA -0.190 62.971 63.100 0.101 0.000 0.800 288 P CB 1.062 32.785 31.700 0.039 0.000 0.961 289 Y N -1.768 118.594 120.300 0.104 0.000 2.638 289 Y HA 0.662 5.212 4.550 0.000 0.000 0.339 289 Y C -0.659 175.214 175.900 -0.044 0.000 1.084 289 Y CA -1.318 56.814 58.100 0.054 0.000 1.068 289 Y CB 0.279 38.810 38.460 0.118 0.000 1.294 289 Y HN 0.105 nan 8.280 nan 0.000 0.480 290 T N 5.035 119.684 114.554 0.158 0.000 2.733 290 T HA 0.382 4.732 4.350 0.000 0.000 0.294 290 T C -2.665 172.028 174.700 -0.011 0.000 0.956 290 T CA -1.252 60.840 62.100 -0.014 0.000 0.987 290 T CB 0.813 69.708 68.868 0.045 0.000 0.920 290 T HN 0.440 nan 8.240 nan 0.000 0.470 291 P HA 0.275 nan 4.420 nan 0.000 0.279 291 P C -2.072 174.923 177.300 -0.509 0.000 1.252 291 P CA -1.771 60.992 63.100 -0.562 0.000 0.811 291 P CB 1.107 32.310 31.700 -0.829 0.000 1.035 292 P HA -0.066 nan 4.420 nan 0.000 0.221 292 P C -0.223 176.319 177.300 -1.262 0.000 1.150 292 P CA 1.548 63.852 63.100 -1.328 0.000 0.800 292 P CB 0.018 30.850 31.700 -1.446 0.000 0.787 293 Y N -0.183 119.973 120.300 -0.240 0.000 2.584 293 Y HA 0.406 4.956 4.550 0.000 0.000 0.358 293 Y C -2.371 173.467 175.900 -0.104 0.000 1.028 293 Y CA -2.874 55.153 58.100 -0.122 0.000 1.148 293 Y CB 0.441 38.906 38.460 0.008 0.000 1.126 293 Y HN -0.077 nan 8.280 nan 0.000 0.658 294 P HA -0.056 nan 4.420 nan 0.000 0.261 294 P C -0.276 177.080 177.300 0.093 0.000 1.173 294 P CA 0.546 63.566 63.100 -0.134 0.000 0.760 294 P CB 0.742 32.340 31.700 -0.170 0.000 0.783 295 Q N 1.481 121.437 119.800 0.261 0.000 2.378 295 Q HA 0.602 4.943 4.340 0.000 0.000 0.276 295 Q C -0.224 175.881 176.000 0.175 0.000 1.083 295 Q CA -1.025 54.892 55.803 0.190 0.000 0.856 295 Q CB 1.550 30.398 28.738 0.183 0.000 1.383 295 Q HN 0.386 nan 8.270 nan 0.000 0.458 296 A N 1.900 124.778 122.820 0.097 0.000 3.056 296 A HA 0.362 4.682 4.320 0.000 0.000 0.274 296 A C -0.083 177.526 177.584 0.042 0.000 1.661 296 A CA -0.194 51.885 52.037 0.070 0.000 1.363 296 A CB -0.954 18.070 19.000 0.042 0.000 1.139 296 A HN 0.472 nan 8.150 nan 0.000 0.598 297 L N 0.952 122.197 121.223 0.037 0.000 2.305 297 L HA 0.209 4.549 4.340 0.000 0.000 0.281 297 L C 1.203 178.054 176.870 -0.033 0.000 1.085 297 L CA -0.319 54.486 54.840 -0.058 0.000 0.813 297 L CB 1.013 42.921 42.059 -0.252 0.000 1.157 297 L HN 0.673 nan 8.230 nan 0.000 0.436 298 E N 1.754 121.936 120.200 -0.030 0.000 2.204 298 E HA -0.091 4.259 4.350 0.000 0.000 0.194 298 E C 0.273 176.875 176.600 0.003 0.000 0.989 298 E CA 1.051 57.447 56.400 -0.006 0.000 0.824 298 E CB 0.347 30.045 29.700 -0.003 0.000 0.756 298 E HN 0.377 nan 8.360 nan 0.000 0.477 299 K N -1.267 119.119 120.400 -0.023 0.000 2.562 299 K HA 0.452 4.772 4.320 0.000 0.000 0.267 299 K C -0.874 175.670 176.600 -0.094 0.000 0.938 299 K CA 0.021 56.325 56.287 0.028 0.000 0.840 299 K CB 1.952 34.508 32.500 0.093 0.000 1.390 299 K HN 0.112 nan 8.250 nan 0.000 0.428 300 G N 0.944 109.703 108.800 -0.068 0.000 2.340 300 G HA2 0.115 4.075 3.960 0.000 0.000 0.282 300 G HA3 0.115 4.075 3.960 0.000 0.000 0.282 300 G C -1.529 173.130 174.900 -0.401 0.000 1.312 300 G CA -0.234 44.573 45.100 -0.489 0.000 0.942 300 G HN 0.709 nan 8.290 nan 0.000 0.495 301 Y N -2.034 117.999 120.300 -0.446 0.000 3.389 301 Y HA -0.044 4.506 4.550 0.000 0.000 0.213 301 Y C 0.475 175.908 175.900 -0.778 0.000 1.272 301 Y CA 1.368 59.013 58.100 -0.759 0.000 1.444 301 Y CB -2.670 35.403 38.460 -0.644 0.000 1.445 301 Y HN 1.528 nan 8.280 nan 0.000 0.583 302 F N -3.991 115.842 119.950 -0.195 0.000 2.692 302 F HA 0.859 5.387 4.527 0.000 0.000 0.320 302 F C -0.520 175.375 175.800 0.160 0.000 1.123 302 F CA -2.312 55.682 58.000 -0.010 0.000 0.961 302 F CB 0.553 39.516 39.000 -0.062 0.000 1.383 302 F HN -0.321 nan 8.300 nan 0.000 0.483 303 V N 2.876 123.059 119.914 0.448 0.000 2.555 303 V HA 0.504 4.624 4.120 0.000 0.000 0.286 303 V C 0.089 176.252 176.094 0.115 0.000 1.044 303 V CA -0.268 62.158 62.300 0.209 0.000 1.026 303 V CB 0.783 32.664 31.823 0.097 0.000 0.981 303 V HN 0.819 nan 8.190 nan 0.000 0.480 304 V N 4.064 123.914 119.914 -0.107 0.000 2.960 304 V HA 0.696 4.816 4.120 0.000 0.000 0.315 304 V C -0.543 175.477 176.094 -0.124 0.000 1.087 304 V CA -1.070 61.043 62.300 -0.311 0.000 0.982 304 V CB 1.966 33.355 31.823 -0.723 0.000 1.039 304 V HN 0.603 nan 8.190 nan 0.000 0.437 305 L N 2.585 123.815 121.223 0.013 0.000 2.322 305 L HA 0.940 5.280 4.340 0.000 0.000 0.279 305 L C 0.165 176.954 176.870 -0.134 0.000 1.036 305 L CA -0.497 54.315 54.840 -0.046 0.000 0.807 305 L CB 1.574 43.641 42.059 0.012 0.000 1.226 305 L HN 1.048 nan 8.230 nan 0.000 0.433 306 A N 1.247 123.854 122.820 -0.355 0.000 2.513 306 A HA 0.369 4.689 4.320 0.000 0.000 0.296 306 A C -0.349 176.774 177.584 -0.768 0.000 1.052 306 A CA -0.595 51.058 52.037 -0.640 0.000 0.714 306 A CB 1.157 19.446 19.000 -1.184 0.000 1.279 306 A HN 0.743 nan 8.150 nan 0.000 0.397 307 D N 0.947 120.960 120.400 -0.646 0.000 2.317 307 D HA -0.074 4.566 4.640 0.000 0.000 0.211 307 D C 1.168 177.330 176.300 -0.231 0.000 0.966 307 D CA 1.782 55.389 54.000 -0.656 0.000 0.876 307 D CB -0.007 40.615 40.800 -0.297 0.000 0.927 307 D HN 0.814 nan 8.370 nan 0.000 0.519 308 Y N -0.315 119.956 120.300 -0.049 0.000 2.583 308 Y HA 0.194 4.745 4.550 0.000 0.000 0.293 308 Y C 0.869 176.839 175.900 0.115 0.000 1.157 308 Y CA -0.394 57.736 58.100 0.050 0.000 1.315 308 Y CB -0.540 37.939 38.460 0.032 0.000 1.021 308 Y HN -0.348 nan 8.280 nan 0.000 0.536 309 V N 2.028 121.987 119.914 0.075 0.000 2.585 309 V HA -0.013 4.107 4.120 0.000 0.000 0.296 309 V C 0.666 177.010 176.094 0.416 0.000 1.035 309 V CA -0.037 62.403 62.300 0.233 0.000 1.084 309 V CB 0.947 32.849 31.823 0.132 0.000 0.953 309 V HN 0.500 nan 8.190 nan 0.000 0.483 310 S N 3.556 119.479 115.700 0.373 0.000 2.610 310 S HA 0.282 4.753 4.470 0.000 0.000 0.273 310 S C 0.642 175.408 174.600 0.277 0.000 1.274 310 S CA -0.339 58.057 58.200 0.327 0.000 1.023 310 S CB 1.185 64.507 63.200 0.205 0.000 0.962 310 S HN 0.886 nan 8.310 nan 0.000 0.523 311 Q N 1.543 121.364 119.800 0.034 0.000 2.171 311 Q HA 0.308 4.648 4.340 0.000 0.000 0.218 311 Q C 0.232 176.133 176.000 -0.165 0.000 0.822 311 Q CA -0.340 55.316 55.803 -0.246 0.000 0.987 311 Q CB 0.201 28.416 28.738 -0.871 0.000 1.144 311 Q HN 0.589 nan 8.270 nan 0.000 0.494 312 E N 1.331 121.487 120.200 -0.073 0.000 2.190 312 E HA 0.087 4.437 4.350 0.000 0.000 0.191 312 E C -0.092 176.453 176.600 -0.092 0.000 0.978 312 E CA 0.750 57.105 56.400 -0.074 0.000 0.839 312 E CB 0.447 30.128 29.700 -0.032 0.000 0.787 312 E HN 0.447 nan 8.360 nan 0.000 0.473 313 D N -1.364 118.985 120.400 -0.086 0.000 2.559 313 D HA 0.423 5.063 4.640 0.000 0.000 0.250 313 D C 0.684 176.860 176.300 -0.207 0.000 1.135 313 D CA 0.091 53.966 54.000 -0.210 0.000 0.955 313 D CB 2.327 42.994 40.800 -0.222 0.000 1.442 313 D HN 0.095 nan 8.370 nan 0.000 0.471 314 G N 0.313 108.792 108.800 -0.534 0.000 2.527 314 G HA2 -0.292 3.668 3.960 0.000 0.000 0.268 314 G HA3 -0.292 3.668 3.960 0.000 0.000 0.268 314 G C 0.625 175.539 174.900 0.023 0.000 1.175 314 G CA 1.073 46.020 45.100 -0.256 0.000 0.962 314 G HN 0.818 nan 8.290 nan 0.000 0.560 315 T N -3.124 111.537 114.554 0.177 0.000 3.016 315 T HA 0.536 4.887 4.350 0.000 0.000 0.271 315 T C 2.341 177.173 174.700 0.220 0.000 0.968 315 T CA 1.575 63.787 62.100 0.187 0.000 0.891 315 T CB 0.775 69.780 68.868 0.229 0.000 1.149 315 T HN 2.836 nan 8.240 nan 0.000 0.524 316 G N 1.662 110.613 108.800 0.252 0.000 2.176 316 G HA2 -0.166 3.795 3.960 0.000 0.000 0.253 316 G HA3 -0.166 3.795 3.960 0.000 0.000 0.253 316 G C -0.071 175.104 174.900 0.458 0.000 0.979 316 G CA 0.136 45.474 45.100 0.396 0.000 0.641 316 G HN 0.668 nan 8.290 nan 0.000 0.530 317 I N 0.867 121.608 120.570 0.284 0.000 2.447 317 I HA 0.514 4.684 4.170 0.000 0.000 0.287 317 I C -0.372 175.795 176.117 0.084 0.000 1.023 317 I CA -1.138 60.246 61.300 0.140 0.000 1.083 317 I CB 2.247 40.280 38.000 0.054 0.000 1.245 317 I HN -0.117 nan 8.210 nan 0.000 0.434 318 V N 4.849 124.807 119.914 0.074 0.000 2.409 318 V HA 0.227 4.347 4.120 0.000 0.000 0.291 318 V C -0.226 175.907 176.094 0.064 0.000 1.020 318 V CA -0.767 61.579 62.300 0.078 0.000 0.848 318 V CB 1.496 33.398 31.823 0.132 0.000 0.990 318 V HN 0.792 nan 8.190 nan 0.000 0.430 319 H N 4.771 123.821 119.070 -0.034 0.000 2.803 319 H HA 0.419 4.975 4.556 0.000 0.000 0.330 319 H C -0.418 174.967 175.328 0.095 0.000 1.057 319 H CA 0.060 56.148 56.048 0.067 0.000 1.458 319 H CB 0.766 30.579 29.762 0.085 0.000 1.470 319 H HN 0.551 nan 8.280 nan 0.000 0.560 320 Q N 3.101 122.885 119.800 -0.027 0.000 2.293 320 Q HA 0.615 4.956 4.340 0.000 0.000 0.261 320 Q C -1.070 174.884 176.000 -0.077 0.000 0.960 320 Q CA -0.739 55.002 55.803 -0.104 0.000 0.882 320 Q CB 2.224 30.964 28.738 0.002 0.000 1.275 320 Q HN 0.839 nan 8.270 nan 0.000 0.445 321 A N 3.685 126.435 122.820 -0.118 0.000 2.446 321 A HA 0.521 4.841 4.320 0.000 0.000 0.282 321 A C -2.173 175.371 177.584 -0.067 0.000 1.102 321 A CA -1.310 50.729 52.037 0.004 0.000 0.737 321 A CB 1.175 20.303 19.000 0.214 0.000 1.212 321 A HN 0.342 nan 8.150 nan 0.000 0.434 322 P HA -0.174 nan 4.420 nan 0.000 0.220 322 P C 1.424 178.585 177.300 -0.230 0.000 1.144 322 P CA 1.946 64.968 63.100 -0.130 0.000 0.800 322 P CB 0.354 31.992 31.700 -0.104 0.000 0.772 323 A N -2.298 120.274 122.820 -0.414 0.000 2.208 323 A HA 0.056 4.376 4.320 0.000 0.000 0.209 323 A C 0.672 177.678 177.584 -0.963 0.000 1.161 323 A CA 0.696 52.283 52.037 -0.749 0.000 0.782 323 A CB -0.818 17.534 19.000 -1.080 0.000 0.816 323 A HN 0.126 nan 8.150 nan 0.000 0.477 324 F N -0.666 119.220 119.950 -0.107 0.000 2.790 324 F HA 0.533 5.060 4.527 0.000 0.000 0.371 324 F C 0.639 176.347 175.800 -0.154 0.000 1.293 324 F CA -0.375 57.537 58.000 -0.146 0.000 1.205 324 F CB 0.891 39.751 39.000 -0.234 0.000 1.047 324 F HN 0.167 nan 8.300 nan 0.000 0.510 325 G N -0.406 108.372 108.800 -0.037 0.000 2.380 325 G HA2 0.450 4.410 3.960 0.000 0.000 0.305 325 G HA3 0.450 4.410 3.960 0.000 0.000 0.305 325 G C 0.158 175.000 174.900 -0.097 0.000 1.672 325 G CA -0.193 44.864 45.100 -0.072 0.000 0.904 325 G HN 0.214 nan 8.290 nan 0.000 0.686 326 A N 1.206 123.965 122.820 -0.102 0.000 1.898 326 A HA 0.087 4.407 4.320 0.000 0.000 0.216 326 A C 1.921 179.434 177.584 -0.118 0.000 1.181 326 A CA 2.321 54.300 52.037 -0.096 0.000 0.620 326 A CB -0.336 18.614 19.000 -0.083 0.000 0.819 326 A HN 0.715 nan 8.150 nan 0.000 0.442 327 E N 0.160 120.235 120.200 -0.208 0.000 2.110 327 E HA -0.166 4.184 4.350 0.000 0.000 0.193 327 E C 1.501 178.032 176.600 -0.115 0.000 0.988 327 E CA 1.440 57.665 56.400 -0.292 0.000 0.804 327 E CB -0.197 28.976 29.700 -0.878 0.000 0.745 327 E HN 0.647 nan 8.360 nan 0.000 0.458 328 D N 0.328 120.663 120.400 -0.108 0.000 2.123 328 D HA -0.185 4.455 4.640 0.000 0.000 0.196 328 D C 1.837 178.130 176.300 -0.013 0.000 0.992 328 D CA 0.753 54.739 54.000 -0.023 0.000 0.833 328 D CB -0.144 40.617 40.800 -0.064 0.000 0.954 328 D HN 0.111 nan 8.370 nan 0.000 0.455 329 L N 0.539 121.736 121.223 -0.044 0.000 2.093 329 L HA -0.147 4.194 4.340 0.000 0.000 0.208 329 L C 1.912 178.780 176.870 -0.004 0.000 1.085 329 L CA 1.413 56.231 54.840 -0.037 0.000 0.755 329 L CB -0.065 41.959 42.059 -0.058 0.000 0.904 329 L HN 0.016 nan 8.230 nan 0.000 0.435 330 E N -0.877 119.327 120.200 0.007 0.000 2.072 330 E HA -0.190 4.161 4.350 0.000 0.000 0.191 330 E C 1.973 178.623 176.600 0.083 0.000 0.985 330 E CA 1.738 58.158 56.400 0.033 0.000 0.801 330 E CB -0.194 29.526 29.700 0.034 0.000 0.750 330 E HN 0.486 nan 8.360 nan 0.000 0.452 331 T N 1.153 115.788 114.554 0.135 0.000 2.746 331 T HA -0.174 4.176 4.350 0.000 0.000 0.267 331 T C 2.031 176.861 174.700 0.217 0.000 1.039 331 T CA 1.258 63.488 62.100 0.218 0.000 1.142 331 T CB -0.288 68.728 68.868 0.247 0.000 0.866 331 T HN 0.268 nan 8.240 nan 0.000 0.444 332 A N 2.136 125.019 122.820 0.105 0.000 1.873 332 A HA -0.191 4.129 4.320 0.000 0.000 0.218 332 A C 2.406 180.040 177.584 0.085 0.000 1.193 332 A CA 1.430 53.503 52.037 0.061 0.000 0.629 332 A CB -0.495 18.500 19.000 -0.008 0.000 0.826 332 A HN 0.211 nan 8.150 nan 0.000 0.447 333 R N -0.541 119.991 120.500 0.054 0.000 2.083 333 R HA -0.113 4.228 4.340 0.000 0.000 0.237 333 R C 2.178 178.499 176.300 0.035 0.000 1.137 333 R CA 1.508 57.628 56.100 0.033 0.000 0.951 333 R CB -1.324 28.983 30.300 0.013 0.000 0.851 333 R HN 0.424 nan 8.270 nan 0.000 0.434 334 V N 0.058 119.994 119.914 0.037 0.000 2.324 334 V HA -0.259 3.862 4.120 0.000 0.000 0.250 334 V C 1.625 177.639 176.094 -0.133 0.000 1.060 334 V CA 1.717 63.981 62.300 -0.060 0.000 1.042 334 V CB -0.528 31.240 31.823 -0.091 0.000 0.650 334 V HN 0.291 nan 8.190 nan 0.000 0.450 335 Y N -0.066 120.258 120.300 0.040 0.000 2.466 335 Y HA 0.404 4.954 4.550 0.001 0.000 0.272 335 Y C 1.810 177.756 175.900 0.077 0.000 1.169 335 Y CA 0.467 58.618 58.100 0.086 0.000 1.285 335 Y CB 0.037 38.575 38.460 0.130 0.000 1.078 335 Y HN 0.332 nan 8.280 nan 0.000 0.523 336 G N 0.929 109.811 108.800 0.136 0.000 2.176 336 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 336 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 336 G C -0.118 174.825 174.900 0.071 0.000 1.024 336 G CA 0.095 45.246 45.100 0.085 0.000 0.755 336 G HN 0.276 nan 8.290 nan 0.000 0.507 337 L N 0.713 121.967 121.223 0.052 0.000 2.379 337 L HA 0.525 4.865 4.340 0.000 0.000 0.269 337 L C -1.291 175.551 176.870 -0.047 0.000 1.084 337 L CA -2.358 52.464 54.840 -0.030 0.000 0.802 337 L CB 0.818 42.810 42.059 -0.112 0.000 1.175 337 L HN -0.036 nan 8.230 nan 0.000 0.448 338 P HA 0.074 nan 4.420 nan 0.000 0.271 338 P C -0.717 176.542 177.300 -0.069 0.000 1.216 338 P CA -0.140 62.922 63.100 -0.064 0.000 0.776 338 P CB 0.750 32.408 31.700 -0.070 0.000 0.881 339 L N 3.337 124.526 121.223 -0.057 0.000 2.466 339 L HA 0.165 4.505 4.340 0.000 0.000 0.248 339 L C 0.807 177.633 176.870 -0.073 0.000 1.240 339 L CA -1.013 53.787 54.840 -0.067 0.000 1.180 339 L CB -0.327 41.696 42.059 -0.059 0.000 1.413 339 L HN 0.306 nan 8.230 nan 0.000 0.406 340 L N 2.939 124.118 121.223 -0.073 0.000 2.654 340 L HA -0.036 4.304 4.340 0.000 0.000 0.271 340 L C 0.704 177.528 176.870 -0.077 0.000 1.169 340 L CA 0.715 55.521 54.840 -0.056 0.000 0.947 340 L CB -0.018 42.021 42.059 -0.033 0.000 1.232 340 L HN 0.350 nan 8.230 nan 0.000 0.486 341 K N 2.969 123.334 120.400 -0.058 0.000 2.368 341 K HA 0.140 4.460 4.320 0.000 0.000 0.282 341 K C 0.832 177.413 176.600 -0.031 0.000 1.035 341 K CA 0.690 56.935 56.287 -0.070 0.000 0.973 341 K CB 0.647 33.124 32.500 -0.038 0.000 0.957 341 K HN 0.840 nan 8.250 nan 0.000 0.474 342 T N 0.629 115.151 114.554 -0.054 0.000 3.009 342 T HA 0.134 4.484 4.350 0.000 0.000 0.267 342 T C -0.466 174.341 174.700 0.179 0.000 0.942 342 T CA -0.240 61.910 62.100 0.083 0.000 0.883 342 T CB 0.578 69.550 68.868 0.173 0.000 1.192 342 T HN 0.261 nan 8.240 nan 0.000 0.524 343 V N 2.717 122.706 119.914 0.125 0.000 2.841 343 V HA 0.677 4.797 4.120 0.000 0.000 0.310 343 V C -1.628 174.529 176.094 0.104 0.000 1.090 343 V CA -0.696 61.719 62.300 0.191 0.000 0.930 343 V CB 2.283 34.319 31.823 0.355 0.000 1.014 343 V HN 0.632 nan 8.190 nan 0.000 0.425 344 D N 3.126 123.589 120.400 0.105 0.000 2.529 344 D HA 0.332 4.972 4.640 0.000 0.000 0.273 344 D C 0.557 176.903 176.300 0.077 0.000 1.197 344 D CA -0.413 53.631 54.000 0.074 0.000 1.070 344 D CB 0.829 41.671 40.800 0.070 0.000 1.134 344 D HN 0.463 nan 8.370 nan 0.000 0.590 345 E N -1.228 119.008 120.200 0.060 0.000 2.401 345 E HA -0.083 4.268 4.350 0.000 0.000 0.199 345 E C 0.672 177.321 176.600 0.082 0.000 1.023 345 E CA 0.884 57.319 56.400 0.058 0.000 0.859 345 E CB 0.008 29.733 29.700 0.041 0.000 0.780 345 E HN 0.368 nan 8.360 nan 0.000 0.523 346 E N -1.128 119.133 120.200 0.103 0.000 2.474 346 E HA 0.192 4.542 4.350 0.000 0.000 0.195 346 E C 0.951 177.703 176.600 0.255 0.000 1.039 346 E CA 0.501 56.986 56.400 0.140 0.000 0.881 346 E CB 0.575 30.340 29.700 0.108 0.000 0.970 346 E HN 0.223 nan 8.360 nan 0.000 0.486 347 G N 1.063 109.986 108.800 0.205 0.000 2.136 347 G HA2 -0.339 3.621 3.960 0.000 0.000 0.242 347 G HA3 -0.339 3.621 3.960 0.000 0.000 0.242 347 G C 0.022 175.033 174.900 0.186 0.000 0.989 347 G CA 0.202 45.425 45.100 0.204 0.000 0.682 347 G HN 0.226 nan 8.290 nan 0.000 0.522 348 K N 0.355 120.872 120.400 0.194 0.000 2.156 348 K HA 0.598 4.918 4.320 0.000 0.000 0.271 348 K C 1.062 177.753 176.600 0.153 0.000 0.995 348 K CA -0.806 55.581 56.287 0.167 0.000 0.890 348 K CB 1.328 33.920 32.500 0.152 0.000 1.073 348 K HN 0.158 nan 8.250 nan 0.000 0.454 349 L N 3.815 125.133 121.223 0.159 0.000 2.467 349 L HA 0.049 4.389 4.340 0.000 0.000 0.270 349 L C 0.934 177.898 176.870 0.157 0.000 1.205 349 L CA 0.193 55.149 54.840 0.194 0.000 0.828 349 L CB 0.226 42.415 42.059 0.218 0.000 1.101 349 L HN 0.651 nan 8.230 nan 0.000 0.479 350 L N 2.711 124.023 121.223 0.149 0.000 2.858 350 L HA 0.179 4.519 4.340 0.000 0.000 0.251 350 L C -0.079 176.849 176.870 0.096 0.000 1.149 350 L CA -0.120 54.783 54.840 0.105 0.000 0.955 350 L CB 0.822 42.930 42.059 0.081 0.000 1.289 350 L HN 0.471 nan 8.230 nan 0.000 0.542 351 V N -4.082 115.906 119.914 0.124 0.000 2.715 351 V HA 0.482 4.602 4.120 0.000 0.000 0.310 351 V C -0.087 176.052 176.094 0.075 0.000 1.054 351 V CA -0.952 61.410 62.300 0.103 0.000 0.928 351 V CB 1.968 33.870 31.823 0.132 0.000 1.007 351 V HN 0.049 nan 8.190 nan 0.000 0.437 352 E N 3.943 124.153 120.200 0.018 0.000 2.398 352 E HA 0.231 4.582 4.350 0.000 0.000 0.263 352 E C -1.970 174.528 176.600 -0.170 0.000 1.046 352 E CA -1.360 54.993 56.400 -0.078 0.000 0.908 352 E CB 1.068 30.737 29.700 -0.052 0.000 0.963 352 E HN 0.716 nan 8.360 nan 0.000 0.431 353 P HA 0.105 nan 4.420 nan 0.000 0.248 353 P C -0.566 176.266 177.300 -0.781 0.000 1.708 353 P CA 0.244 62.981 63.100 -0.605 0.000 1.062 353 P CB -0.163 31.162 31.700 -0.624 0.000 1.562 354 F N -0.527 119.382 119.950 -0.068 0.000 2.764 354 F HA 0.322 4.849 4.527 0.000 0.000 0.310 354 F C 0.903 176.700 175.800 -0.006 0.000 1.124 354 F CA -0.798 57.172 58.000 -0.051 0.000 1.252 354 F CB 0.501 39.447 39.000 -0.090 0.000 1.010 354 F HN -0.321 nan 8.300 nan 0.000 0.518 355 K N 0.749 121.212 120.400 0.105 0.000 2.511 355 K HA 0.251 4.571 4.320 0.000 0.000 0.280 355 K C 1.276 177.932 176.600 0.095 0.000 1.008 355 K CA 1.087 57.431 56.287 0.095 0.000 1.050 355 K CB 0.246 32.777 32.500 0.052 0.000 0.889 355 K HN 0.481 nan 8.250 nan 0.000 0.484 356 G N 2.314 111.173 108.800 0.098 0.000 2.205 356 G HA2 -0.288 3.673 3.960 0.000 0.000 0.261 356 G HA3 -0.288 3.673 3.960 0.000 0.000 0.261 356 G C 0.000 174.960 174.900 0.100 0.000 0.980 356 G CA -0.166 44.986 45.100 0.087 0.000 0.632 356 G HN 0.537 nan 8.290 nan 0.000 0.533 357 L N 1.001 122.296 121.223 0.122 0.000 2.305 357 L HA 0.612 4.952 4.340 0.000 0.000 0.281 357 L C 0.874 177.806 176.870 0.103 0.000 1.085 357 L CA -1.405 53.501 54.840 0.109 0.000 0.813 357 L CB 0.494 42.628 42.059 0.124 0.000 1.157 357 L HN 0.235 nan 8.230 nan 0.000 0.436 358 Y N 5.017 125.279 120.300 -0.063 0.000 2.610 358 Y HA -0.108 4.443 4.550 0.000 0.000 0.332 358 Y C 0.858 176.616 175.900 -0.236 0.000 1.201 358 Y CA -0.112 57.913 58.100 -0.125 0.000 1.465 358 Y CB 0.575 38.920 38.460 -0.191 0.000 1.283 358 Y HN 0.604 nan 8.280 nan 0.000 0.563 359 F N 3.772 123.214 119.950 -0.846 0.000 2.147 359 F HA -0.229 4.298 4.527 0.000 0.000 0.301 359 F C 1.736 177.009 175.800 -0.877 0.000 1.084 359 F CA 1.791 59.222 58.000 -0.948 0.000 1.268 359 F CB -0.412 37.647 39.000 -1.569 0.000 1.009 359 F HN 0.490 nan 8.300 nan 0.000 0.486 360 R N 0.259 119.631 120.500 -1.880 0.000 2.092 360 R HA -0.111 4.229 4.340 0.000 0.000 0.231 360 R C 2.002 178.040 176.300 -0.438 0.000 1.119 360 R CA 1.615 57.104 56.100 -1.019 0.000 0.970 360 R CB -0.414 29.405 30.300 -0.802 0.000 0.864 360 R HN 0.331 nan 8.270 nan 0.000 0.440 361 E N 0.566 120.586 120.200 -0.299 0.000 2.107 361 E HA -0.049 4.301 4.350 0.000 0.000 0.191 361 E C 1.816 178.312 176.600 -0.173 0.000 0.982 361 E CA 1.200 57.511 56.400 -0.149 0.000 0.809 361 E CB -0.120 29.548 29.700 -0.052 0.000 0.756 361 E HN 0.312 nan 8.360 nan 0.000 0.459 362 A N 0.850 123.527 122.820 -0.238 0.000 2.015 362 A HA -0.200 4.120 4.320 0.000 0.000 0.219 362 A C 2.022 179.407 177.584 -0.331 0.000 1.163 362 A CA 1.428 53.251 52.037 -0.356 0.000 0.646 362 A CB -0.620 18.149 19.000 -0.385 0.000 0.806 362 A HN 0.257 nan 8.150 nan 0.000 0.448 363 N N -0.402 118.185 118.700 -0.189 0.000 2.120 363 N HA -0.163 4.577 4.740 0.000 0.000 0.188 363 N C 1.986 177.449 175.510 -0.079 0.000 1.024 363 N CA 1.264 54.278 53.050 -0.060 0.000 0.852 363 N CB -0.084 38.400 38.487 -0.005 0.000 1.003 363 N HN 0.517 nan 8.380 nan 0.000 0.424 364 R N 0.373 120.816 120.500 -0.094 0.000 2.073 364 R HA 0.028 4.368 4.340 0.000 0.000 0.229 364 R C 2.365 178.646 176.300 -0.032 0.000 1.120 364 R CA 1.157 57.227 56.100 -0.050 0.000 0.967 364 R CB -0.252 30.020 30.300 -0.046 0.000 0.862 364 R HN 0.188 nan 8.270 nan 0.000 0.436 365 A N 1.225 124.010 122.820 -0.058 0.000 1.902 365 A HA -0.141 4.179 4.320 0.000 0.000 0.217 365 A C 2.135 179.743 177.584 0.039 0.000 1.181 365 A CA 1.210 53.257 52.037 0.016 0.000 0.623 365 A CB -0.471 18.570 19.000 0.069 0.000 0.818 365 A HN 0.179 nan 8.150 nan 0.000 0.443 366 I N -0.482 120.016 120.570 -0.121 0.000 2.179 366 I HA -0.262 3.909 4.170 0.000 0.000 0.242 366 I C 2.397 178.571 176.117 0.095 0.000 1.088 366 I CA 1.109 62.400 61.300 -0.014 0.000 1.357 366 I CB -0.297 37.593 38.000 -0.183 0.000 1.051 366 I HN 0.300 nan 8.210 nan 0.000 0.409 367 L N 0.155 121.405 121.223 0.044 0.000 2.012 367 L HA -0.247 4.093 4.340 0.000 0.000 0.210 367 L C 2.769 179.691 176.870 0.087 0.000 1.073 367 L CA 1.474 56.352 54.840 0.063 0.000 0.748 367 L CB -0.566 41.516 42.059 0.038 0.000 0.891 367 L HN 0.205 nan 8.230 nan 0.000 0.431 368 R N 0.232 120.780 120.500 0.080 0.000 2.081 368 R HA -0.230 4.110 4.340 0.000 0.000 0.235 368 R C 1.986 178.359 176.300 0.122 0.000 1.131 368 R CA 2.165 58.318 56.100 0.089 0.000 0.960 368 R CB -0.231 30.114 30.300 0.075 0.000 0.856 368 R HN 0.382 nan 8.270 nan 0.000 0.436 369 D N -0.177 120.323 120.400 0.167 0.000 2.097 369 D HA -0.151 4.489 4.640 0.000 0.000 0.195 369 D C 1.976 178.387 176.300 0.185 0.000 0.989 369 D CA 1.278 55.402 54.000 0.207 0.000 0.827 369 D CB 0.018 41.025 40.800 0.344 0.000 0.966 369 D HN 0.270 nan 8.370 nan 0.000 0.456 370 L N -0.111 121.220 121.223 0.180 0.000 2.046 370 L HA -0.091 4.249 4.340 0.000 0.000 0.208 370 L C 2.809 179.808 176.870 0.215 0.000 1.077 370 L CA 0.939 55.886 54.840 0.177 0.000 0.747 370 L CB -0.565 41.587 42.059 0.155 0.000 0.896 370 L HN 0.080 nan 8.230 nan 0.000 0.432 371 R N 0.508 121.102 120.500 0.157 0.000 2.082 371 R HA -0.170 4.170 4.340 0.000 0.000 0.234 371 R C 2.256 178.630 176.300 0.124 0.000 1.136 371 R CA 1.842 58.019 56.100 0.128 0.000 0.935 371 R CB -0.641 29.714 30.300 0.092 0.000 0.842 371 R HN 0.392 nan 8.270 nan 0.000 0.430 372 G N 0.155 109.026 108.800 0.118 0.000 2.448 372 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 372 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 372 G C 1.357 176.329 174.900 0.120 0.000 1.127 372 G CA 0.268 45.430 45.100 0.103 0.000 0.766 372 G HN 0.311 nan 8.290 nan 0.000 0.552 373 R N -0.162 120.444 120.500 0.177 0.000 2.317 373 R HA 0.188 4.528 4.340 0.000 0.000 0.208 373 R C 1.659 178.072 176.300 0.188 0.000 0.914 373 R CA 0.470 56.702 56.100 0.219 0.000 1.060 373 R CB 0.177 30.681 30.300 0.339 0.000 1.015 373 R HN 0.365 nan 8.270 nan 0.000 0.498 374 G N 0.482 109.375 108.800 0.155 0.000 2.143 374 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 374 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 374 G C 0.402 175.331 174.900 0.050 0.000 0.991 374 G CA -0.055 45.088 45.100 0.071 0.000 0.689 374 G HN 0.351 nan 8.290 nan 0.000 0.522 375 F N -0.834 119.160 119.950 0.074 0.000 2.743 375 F HA 0.416 4.943 4.527 0.000 0.000 0.297 375 F C 1.479 177.357 175.800 0.130 0.000 1.131 375 F CA 0.022 58.078 58.000 0.094 0.000 1.426 375 F CB 0.335 39.371 39.000 0.060 0.000 1.116 375 F HN 0.207 nan 8.300 nan 0.000 0.583 376 L N 0.087 121.484 121.223 0.291 0.000 2.268 376 L HA 0.137 4.477 4.340 0.000 0.000 0.289 376 L C 0.675 177.678 176.870 0.221 0.000 1.064 376 L CA -0.121 54.859 54.840 0.234 0.000 0.824 376 L CB -0.062 42.097 42.059 0.167 0.000 1.202 376 L HN 0.152 nan 8.230 nan 0.000 0.433 377 F N 5.039 125.069 119.950 0.133 0.000 2.118 377 F HA 0.054 4.581 4.527 0.001 0.000 0.293 377 F C 0.802 176.656 175.800 0.091 0.000 1.102 377 F CA 1.001 59.059 58.000 0.098 0.000 1.247 377 F CB 0.276 39.337 39.000 0.102 0.000 1.017 377 F HN 0.503 nan 8.300 nan 0.000 0.475 378 K N -0.194 120.200 120.400 -0.010 0.000 2.610 378 K HA 0.350 4.671 4.320 0.000 0.000 0.278 378 K C -1.795 174.908 176.600 0.172 0.000 0.964 378 K CA -0.859 55.370 56.287 -0.097 0.000 0.859 378 K CB 1.496 33.771 32.500 -0.374 0.000 1.434 378 K HN 0.055 nan 8.250 nan 0.000 0.410 379 E N 0.903 121.167 120.200 0.107 0.000 2.221 379 E HA 0.269 4.619 4.350 0.000 0.000 0.268 379 E C -1.217 175.478 176.600 0.158 0.000 0.933 379 E CA -0.989 55.498 56.400 0.146 0.000 0.809 379 E CB 2.173 31.922 29.700 0.082 0.000 1.190 379 E HN 0.446 nan 8.360 nan 0.000 0.406 380 E N 1.359 121.673 120.200 0.190 0.000 2.141 380 E HA 0.244 4.594 4.350 0.000 0.000 0.259 380 E C -1.078 175.595 176.600 0.122 0.000 0.883 380 E CA -0.295 56.212 56.400 0.178 0.000 0.744 380 E CB 1.840 31.700 29.700 0.267 0.000 1.150 380 E HN 0.253 nan 8.360 nan 0.000 0.420 381 S N 0.000 115.750 115.700 0.084 0.000 2.498 381 S HA 0.000 4.470 4.470 0.000 0.000 0.327 381 S CA 0.000 58.237 58.200 0.062 0.000 1.107 381 S CB 0.000 63.226 63.200 0.043 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517