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 1udz_1_B DATA FIRST_RESID 203 DATA SEQUENCE PSVYVRFPLK EPKKLGLEKA SLLIWTTTPW TLPGNVAAAV HPEYTYAAFQ DATA SEQUENCE VGDEALILEE GLGRKLLGEG TPVLKTFPGK ALEGLPYTPP YPQALEKGYF DATA SEQUENCE VVLADYVSQE DGTGIVHQAP AFGAEDLETA RVYGLPLLKT VDEEGKLLVE DATA SEQUENCE PFKGLYFREA NRAILRDLRG RGFLFKEES 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 203 P HA 0.000 nan 4.420 nan 0.000 0.216 203 P C 0.000 177.299 177.300 -0.001 0.000 1.155 203 P CA 0.000 63.117 63.100 0.028 0.000 0.800 203 P CB 0.000 31.715 31.700 0.026 0.000 0.726 204 S N 1.015 116.720 115.700 0.008 0.000 2.614 204 S HA 0.717 5.187 4.470 0.000 0.000 0.265 204 S C 0.443 174.996 174.600 -0.079 0.000 1.303 204 S CA -0.181 57.944 58.200 -0.125 0.000 1.000 204 S CB 1.577 64.723 63.200 -0.089 0.000 0.935 204 S HN 0.789 nan 8.310 nan 0.000 0.551 205 V N -1.132 118.627 119.914 -0.257 0.000 2.925 205 V HA 0.643 4.763 4.120 0.000 0.000 0.311 205 V C -1.747 174.290 176.094 -0.095 0.000 1.104 205 V CA -1.212 61.045 62.300 -0.071 0.000 0.954 205 V CB 0.818 32.622 31.823 -0.031 0.000 1.022 205 V HN 0.887 nan 8.190 nan 0.000 0.427 206 Y N 1.830 122.262 120.300 0.221 0.000 2.331 206 Y HA 0.758 5.309 4.550 0.000 0.000 0.338 206 Y C 0.152 176.170 175.900 0.196 0.000 0.992 206 Y CA -0.553 57.709 58.100 0.271 0.000 1.121 206 Y CB 2.092 40.797 38.460 0.409 0.000 1.184 206 Y HN 0.593 nan 8.280 nan 0.000 0.469 207 V N 4.699 124.736 119.914 0.205 0.000 2.628 207 V HA 0.509 4.629 4.120 0.000 0.000 0.306 207 V C -0.292 175.863 176.094 0.102 0.000 1.045 207 V CA -1.380 61.014 62.300 0.157 0.000 0.905 207 V CB 1.930 33.786 31.823 0.056 0.000 0.997 207 V HN 0.676 nan 8.190 nan 0.000 0.436 208 R N 3.142 123.778 120.500 0.226 0.000 2.357 208 R HA 0.481 4.822 4.340 0.000 0.000 0.296 208 R C -1.357 175.200 176.300 0.428 0.000 1.052 208 R CA -0.358 55.852 56.100 0.183 0.000 0.988 208 R CB 0.809 31.168 30.300 0.099 0.000 1.025 208 R HN 0.442 nan 8.270 nan 0.000 0.469 209 F N 3.754 123.727 119.950 0.038 0.000 2.359 209 F HA 0.339 4.866 4.527 0.000 0.000 0.369 209 F C -2.003 173.833 175.800 0.060 0.000 1.084 209 F CA -3.600 54.428 58.000 0.047 0.000 1.096 209 F CB 1.164 40.008 39.000 -0.262 0.000 1.335 209 F HN 0.224 nan 8.300 nan 0.000 0.457 210 P HA 0.035 nan 4.420 nan 0.000 0.264 210 P C 0.073 177.470 177.300 0.162 0.000 1.193 210 P CA 0.103 63.267 63.100 0.106 0.000 0.763 210 P CB 0.632 32.327 31.700 -0.009 0.000 0.810 211 L N 3.854 125.155 121.223 0.130 0.000 2.456 211 L HA 0.035 4.376 4.340 0.000 0.000 0.272 211 L C 1.769 178.692 176.870 0.089 0.000 1.189 211 L CA 0.321 55.240 54.840 0.133 0.000 0.846 211 L CB 0.282 42.396 42.059 0.091 0.000 1.111 211 L HN 0.477 nan 8.230 nan 0.000 0.475 212 K N 1.228 121.677 120.400 0.081 0.000 2.296 212 K HA -0.001 4.319 4.320 0.000 0.000 0.200 212 K C 0.008 176.624 176.600 0.027 0.000 1.048 212 K CA 0.874 57.184 56.287 0.039 0.000 0.966 212 K CB 0.341 32.852 32.500 0.018 0.000 0.754 212 K HN 0.464 nan 8.250 nan 0.000 0.466 213 E N 0.059 120.278 120.200 0.032 0.000 3.666 213 E HA 0.097 4.447 4.350 0.000 0.000 0.230 213 E C -2.200 174.416 176.600 0.026 0.000 1.235 213 E CA -1.430 54.983 56.400 0.022 0.000 1.096 213 E CB 1.371 31.079 29.700 0.013 0.000 1.287 213 E HN 0.059 nan 8.360 nan 0.000 0.406 214 P HA -0.235 nan 4.420 nan 0.000 0.219 214 P C 1.312 178.631 177.300 0.032 0.000 1.146 214 P CA 1.152 64.273 63.100 0.036 0.000 0.808 214 P CB 0.265 31.986 31.700 0.036 0.000 0.779 215 K N 0.566 120.980 120.400 0.025 0.000 2.097 215 K HA -0.153 4.168 4.320 0.000 0.000 0.206 215 K C 2.036 178.650 176.600 0.023 0.000 1.049 215 K CA 1.273 57.574 56.287 0.022 0.000 0.933 215 K CB -0.557 31.952 32.500 0.016 0.000 0.717 215 K HN -0.151 nan 8.250 nan 0.000 0.442 216 K N 0.499 120.910 120.400 0.018 0.000 2.286 216 K HA -0.015 4.305 4.320 0.000 0.000 0.203 216 K C 1.327 177.940 176.600 0.021 0.000 1.045 216 K CA 0.943 57.238 56.287 0.014 0.000 0.935 216 K CB 0.089 32.591 32.500 0.004 0.000 0.737 216 K HN 0.222 nan 8.250 nan 0.000 0.460 217 L N -1.104 120.140 121.223 0.034 0.000 2.906 217 L HA 0.296 4.636 4.340 0.000 0.000 0.255 217 L C 0.536 177.455 176.870 0.081 0.000 1.166 217 L CA 0.650 55.528 54.840 0.063 0.000 0.977 217 L CB -0.302 41.796 42.059 0.066 0.000 1.313 217 L HN 0.338 nan 8.230 nan 0.000 0.549 218 G N 1.673 110.505 108.800 0.054 0.000 2.338 218 G HA2 -0.269 3.691 3.960 0.000 0.000 0.296 218 G HA3 -0.269 3.691 3.960 0.000 0.000 0.296 218 G C -0.115 174.815 174.900 0.051 0.000 1.040 218 G CA 0.426 45.554 45.100 0.047 0.000 1.004 218 G HN 0.319 nan 8.290 nan 0.000 0.509 219 L N -1.420 119.835 121.223 0.053 0.000 2.376 219 L HA 0.739 5.079 4.340 0.000 0.000 0.258 219 L C -0.013 176.881 176.870 0.041 0.000 1.013 219 L CA -1.116 53.756 54.840 0.054 0.000 0.822 219 L CB 2.148 44.254 42.059 0.078 0.000 1.388 219 L HN 0.198 nan 8.230 nan 0.000 0.413 220 E N 0.918 121.140 120.200 0.037 0.000 2.238 220 E HA 0.337 4.687 4.350 0.000 0.000 0.267 220 E C -1.115 175.503 176.600 0.030 0.000 0.887 220 E CA -0.908 55.510 56.400 0.029 0.000 0.769 220 E CB 1.899 31.612 29.700 0.022 0.000 1.187 220 E HN 0.352 nan 8.360 nan 0.000 0.416 221 K N 0.351 120.765 120.400 0.023 0.000 3.257 221 K HA -0.219 4.101 4.320 0.000 0.000 0.270 221 K C -0.880 175.736 176.600 0.027 0.000 0.984 221 K CA 0.412 56.709 56.287 0.017 0.000 0.739 221 K CB -1.289 31.220 32.500 0.015 0.000 1.351 221 K HN 0.572 nan 8.250 nan 0.000 0.463 222 A N 0.996 123.838 122.820 0.036 0.000 2.306 222 A HA 0.652 4.972 4.320 0.000 0.000 0.314 222 A C -0.032 177.584 177.584 0.052 0.000 1.164 222 A CA -0.263 51.805 52.037 0.052 0.000 0.822 222 A CB 1.212 20.252 19.000 0.067 0.000 1.130 222 A HN 0.210 nan 8.150 nan 0.000 0.496 223 S N 0.822 116.554 115.700 0.053 0.000 2.540 223 S HA 0.532 5.002 4.470 0.000 0.000 0.275 223 S C -0.536 174.095 174.600 0.053 0.000 1.123 223 S CA -0.549 57.687 58.200 0.061 0.000 0.907 223 S CB 1.162 64.386 63.200 0.040 0.000 1.081 223 S HN 0.615 nan 8.310 nan 0.000 0.476 224 L N 2.281 123.539 121.223 0.057 0.000 2.439 224 L HA 0.388 4.728 4.340 0.000 0.000 0.269 224 L C -0.578 176.261 176.870 -0.052 0.000 1.179 224 L CA -0.564 54.276 54.840 0.001 0.000 0.828 224 L CB 0.168 42.198 42.059 -0.049 0.000 1.106 224 L HN 0.399 nan 8.230 nan 0.000 0.467 225 L N 4.251 125.437 121.223 -0.062 0.000 2.296 225 L HA 0.545 4.885 4.340 0.000 0.000 0.286 225 L C -0.377 176.452 176.870 -0.069 0.000 1.023 225 L CA -0.264 54.532 54.840 -0.074 0.000 0.812 225 L CB 1.427 43.424 42.059 -0.103 0.000 1.223 225 L HN 0.447 nan 8.230 nan 0.000 0.421 226 I N 1.587 122.060 120.570 -0.160 0.000 2.797 226 I HA 0.717 4.888 4.170 0.000 0.000 0.307 226 I C -1.381 174.750 176.117 0.023 0.000 1.033 226 I CA -0.725 60.480 61.300 -0.159 0.000 1.071 226 I CB 1.689 39.382 38.000 -0.511 0.000 1.255 226 I HN 0.686 nan 8.210 nan 0.000 0.445 227 W N 4.169 125.372 121.300 -0.161 0.000 2.702 227 W HA 0.792 5.452 4.660 0.000 0.000 0.331 227 W C -1.180 175.219 176.519 -0.200 0.000 1.049 227 W CA -0.391 56.785 57.345 -0.281 0.000 1.230 227 W CB 1.893 31.126 29.460 -0.378 0.000 1.408 227 W HN 0.881 nan 8.180 nan 0.000 0.492 228 T N 2.561 116.535 114.554 -0.967 0.000 2.923 228 T HA 0.279 4.629 4.350 0.000 0.000 0.311 228 T C 0.488 174.550 174.700 -1.063 0.000 1.183 228 T CA 0.079 61.641 62.100 -0.897 0.000 1.020 228 T CB 1.268 69.896 68.868 -0.401 0.000 1.165 228 T HN 0.503 nan 8.240 nan 0.000 0.482 229 T N -0.512 113.520 114.554 -0.871 0.000 3.086 229 T HA 0.220 4.570 4.350 0.000 0.000 0.250 229 T C 0.722 175.229 174.700 -0.323 0.000 1.074 229 T CA 0.487 62.242 62.100 -0.576 0.000 0.988 229 T CB -0.321 68.302 68.868 -0.408 0.000 0.988 229 T HN 0.760 nan 8.240 nan 0.000 0.530 230 T N -0.476 113.855 114.554 -0.371 0.000 3.317 230 T HA 0.466 4.816 4.350 0.000 0.000 0.361 230 T C -2.461 171.969 174.700 -0.450 0.000 1.499 230 T CA -1.531 60.336 62.100 -0.390 0.000 1.529 230 T CB 1.412 69.877 68.868 -0.671 0.000 0.997 230 T HN -0.162 nan 8.240 nan 0.000 0.624 231 P HA -0.103 nan 4.420 nan 0.000 0.217 231 P C 1.798 179.025 177.300 -0.121 0.000 1.148 231 P CA 0.906 63.916 63.100 -0.150 0.000 0.828 231 P CB -0.204 31.463 31.700 -0.055 0.000 0.783 232 W N 0.543 121.754 121.300 -0.149 0.000 2.468 232 W HA -0.069 4.591 4.660 0.000 0.000 0.262 232 W C 0.662 177.092 176.519 -0.149 0.000 1.241 232 W CA 1.617 58.861 57.345 -0.167 0.000 1.232 232 W CB -2.243 27.157 29.460 -0.100 0.000 1.124 232 W HN 0.091 nan 8.180 nan 0.000 0.597 233 T N -1.186 112.978 114.554 -0.650 0.000 3.100 233 T HA 0.050 4.400 4.350 0.000 0.000 0.253 233 T C 1.879 176.564 174.700 -0.025 0.000 1.118 233 T CA 0.353 62.127 62.100 -0.543 0.000 1.058 233 T CB -0.660 67.586 68.868 -1.037 0.000 0.953 233 T HN 0.176 nan 8.240 nan 0.000 0.515 234 L N 0.891 122.067 121.223 -0.078 0.000 2.129 234 L HA -0.002 4.338 4.340 0.000 0.000 0.212 234 L C -0.494 176.515 176.870 0.231 0.000 1.087 234 L CA 1.260 56.074 54.840 -0.044 0.000 0.757 234 L CB -1.461 40.598 42.059 0.000 0.000 0.896 234 L HN 0.241 nan 8.230 nan 0.000 0.434 235 P HA -0.110 nan 4.420 nan 0.000 0.222 235 P C 1.206 178.683 177.300 0.295 0.000 1.147 235 P CA 1.422 64.707 63.100 0.308 0.000 0.790 235 P CB -0.064 31.756 31.700 0.199 0.000 0.780 236 G N -1.272 107.716 108.800 0.313 0.000 3.284 236 G HA2 -0.034 3.926 3.960 0.000 0.000 0.236 236 G HA3 -0.034 3.926 3.960 0.000 0.000 0.236 236 G C 0.345 175.446 174.900 0.334 0.000 1.158 236 G CA -0.189 45.098 45.100 0.313 0.000 0.774 236 G HN 0.240 nan 8.290 nan 0.000 0.545 237 N N 0.317 119.271 118.700 0.422 0.000 2.407 237 N HA 0.143 4.884 4.740 0.000 0.000 0.250 237 N C 1.225 176.923 175.510 0.313 0.000 1.236 237 N CA 0.869 54.215 53.050 0.493 0.000 0.879 237 N CB 1.255 40.028 38.487 0.477 0.000 1.088 237 N HN 0.103 nan 8.380 nan 0.000 0.450 238 V N -0.311 119.709 119.914 0.177 0.000 3.426 238 V HA 0.712 4.832 4.120 0.000 0.000 0.271 238 V C 0.241 176.262 176.094 -0.121 0.000 1.530 238 V CA 0.547 62.778 62.300 -0.115 0.000 1.021 238 V CB -0.698 31.021 31.823 -0.173 0.000 0.824 238 V HN 0.746 nan 8.190 nan 0.000 0.432 239 A N -0.031 122.852 122.820 0.106 0.000 2.564 239 A HA 0.967 5.287 4.320 0.000 0.000 0.291 239 A C -0.981 176.762 177.584 0.264 0.000 1.102 239 A CA -0.219 51.868 52.037 0.083 0.000 0.660 239 A CB 1.064 19.906 19.000 -0.263 0.000 1.283 239 A HN 1.718 nan 8.150 nan 0.000 0.430 240 A N -0.139 122.797 122.820 0.193 0.000 2.353 240 A HA 0.833 5.153 4.320 0.000 0.000 0.299 240 A C -0.105 177.466 177.584 -0.022 0.000 1.089 240 A CA 0.190 52.274 52.037 0.080 0.000 0.736 240 A CB 0.871 19.822 19.000 -0.083 0.000 1.195 240 A HN 2.411 nan 8.150 nan 0.000 0.447 241 A N 1.840 124.631 122.820 -0.048 0.000 2.306 241 A HA 0.777 5.097 4.320 0.000 0.000 0.314 241 A C 0.151 177.661 177.584 -0.124 0.000 1.164 241 A CA -0.081 51.890 52.037 -0.110 0.000 0.822 241 A CB 0.645 19.553 19.000 -0.152 0.000 1.130 241 A HN 2.125 nan 8.150 nan 0.000 0.496 242 V N 0.022 119.848 119.914 -0.145 0.000 3.074 242 V HA 0.605 4.725 4.120 0.000 0.000 0.314 242 V C -0.332 175.722 176.094 -0.066 0.000 1.117 242 V CA -0.854 61.378 62.300 -0.113 0.000 1.014 242 V CB 1.335 32.911 31.823 -0.412 0.000 1.057 242 V HN 0.979 nan 8.190 nan 0.000 0.438 243 H N 3.976 122.995 119.070 -0.084 0.000 2.620 243 H HA 0.455 5.011 4.556 0.000 0.000 0.313 243 H C -1.679 173.573 175.328 -0.127 0.000 1.075 243 H CA -1.490 54.371 56.048 -0.311 0.000 1.397 243 H CB 2.098 31.239 29.762 -1.034 0.000 1.446 243 H HN 0.568 nan 8.280 nan 0.000 0.493 244 P HA -0.164 nan 4.420 nan 0.000 0.223 244 P C 0.083 177.481 177.300 0.162 0.000 1.144 244 P CA 1.268 64.390 63.100 0.037 0.000 0.783 244 P CB 0.402 32.080 31.700 -0.036 0.000 0.771 245 E N -2.462 117.920 120.200 0.303 0.000 2.489 245 E HA 0.066 4.416 4.350 0.000 0.000 0.204 245 E C 0.132 176.876 176.600 0.240 0.000 1.006 245 E CA -0.236 56.320 56.400 0.261 0.000 0.936 245 E CB -0.030 29.830 29.700 0.268 0.000 1.002 245 E HN 0.219 nan 8.360 nan 0.000 0.488 246 Y N 1.083 121.466 120.300 0.138 0.000 2.295 246 Y HA 0.243 4.793 4.550 0.000 0.000 0.331 246 Y C 0.865 176.717 175.900 -0.079 0.000 1.311 246 Y CA -1.176 56.858 58.100 -0.109 0.000 1.430 246 Y CB 0.475 38.730 38.460 -0.341 0.000 1.339 246 Y HN -0.305 nan 8.280 nan 0.000 0.552 247 T N 2.330 116.883 114.554 -0.001 0.000 2.744 247 T HA 0.391 4.741 4.350 0.000 0.000 0.291 247 T C -0.973 173.621 174.700 -0.176 0.000 0.957 247 T CA -0.335 61.766 62.100 0.003 0.000 1.002 247 T CB -0.272 68.587 68.868 -0.014 0.000 0.919 247 T HN 0.241 nan 8.240 nan 0.000 0.468 248 Y N 1.300 121.736 120.300 0.227 0.000 2.419 248 Y HA 0.665 5.215 4.550 0.000 0.000 0.328 248 Y C 0.409 176.365 175.900 0.092 0.000 1.162 248 Y CA -0.863 57.399 58.100 0.270 0.000 1.174 248 Y CB 1.482 40.195 38.460 0.422 0.000 1.228 248 Y HN 0.755 nan 8.280 nan 0.000 0.473 249 A N 0.919 123.839 122.820 0.166 0.000 2.539 249 A HA 0.856 5.176 4.320 0.000 0.000 0.296 249 A C -1.554 175.923 177.584 -0.179 0.000 1.073 249 A CA -0.695 51.157 52.037 -0.308 0.000 0.700 249 A CB 0.925 19.565 19.000 -0.601 0.000 1.296 249 A HN 0.838 nan 8.150 nan 0.000 0.405 250 A N 1.089 123.713 122.820 -0.326 0.000 2.260 250 A HA 0.721 5.041 4.320 0.000 0.000 0.314 250 A C -1.034 176.402 177.584 -0.248 0.000 1.257 250 A CA -0.232 51.763 52.037 -0.070 0.000 0.871 250 A CB -0.320 18.719 19.000 0.065 0.000 1.166 250 A HN 0.637 nan 8.150 nan 0.000 0.522 251 F N 0.805 120.741 119.950 -0.022 0.000 2.421 251 F HA 0.472 4.999 4.527 0.000 0.000 0.337 251 F C 0.619 176.404 175.800 -0.025 0.000 1.105 251 F CA -0.391 57.586 58.000 -0.038 0.000 1.049 251 F CB 1.883 40.848 39.000 -0.058 0.000 1.139 251 F HN 0.598 nan 8.300 nan 0.000 0.479 252 Q N 2.508 122.388 119.800 0.133 0.000 2.322 252 Q HA 0.511 4.851 4.340 0.000 0.000 0.256 252 Q C -1.464 174.595 176.000 0.098 0.000 0.960 252 Q CA -0.185 55.670 55.803 0.086 0.000 0.934 252 Q CB 1.104 29.869 28.738 0.045 0.000 1.200 252 Q HN 0.517 nan 8.270 nan 0.000 0.435 253 V N 5.613 125.580 119.914 0.089 0.000 2.305 253 V HA 0.660 4.781 4.120 0.000 0.000 0.275 253 V C 0.839 176.980 176.094 0.079 0.000 1.020 253 V CA 0.192 62.545 62.300 0.090 0.000 0.811 253 V CB 0.274 32.163 31.823 0.109 0.000 1.031 253 V HN 1.041 nan 8.190 nan 0.000 0.439 254 G N 4.774 113.609 108.800 0.060 0.000 2.591 254 G HA2 -0.350 3.611 3.960 0.000 0.000 0.298 254 G HA3 -0.350 3.611 3.960 0.000 0.000 0.298 254 G C 0.570 175.495 174.900 0.042 0.000 1.195 254 G CA 0.735 45.863 45.100 0.047 0.000 0.989 254 G HN 0.695 nan 8.290 nan 0.000 0.551 255 D N 2.512 122.936 120.400 0.039 0.000 2.319 255 D HA 0.239 4.879 4.640 0.000 0.000 0.230 255 D C 1.008 177.329 176.300 0.036 0.000 1.094 255 D CA 1.115 55.135 54.000 0.032 0.000 0.856 255 D CB -0.145 40.670 40.800 0.025 0.000 0.915 255 D HN 0.735 nan 8.370 nan 0.000 0.517 256 E N -1.415 118.814 120.200 0.047 0.000 2.392 256 E HA 0.698 5.048 4.350 0.000 0.000 0.269 256 E C -1.348 175.284 176.600 0.054 0.000 0.924 256 E CA -1.413 55.015 56.400 0.046 0.000 0.784 256 E CB 1.609 31.339 29.700 0.050 0.000 1.292 256 E HN -0.093 nan 8.360 nan 0.000 0.447 257 A N 2.089 124.940 122.820 0.053 0.000 2.318 257 A HA 0.618 4.938 4.320 0.000 0.000 0.324 257 A C -0.865 176.759 177.584 0.068 0.000 1.170 257 A CA -0.780 51.298 52.037 0.069 0.000 0.810 257 A CB 0.525 19.567 19.000 0.070 0.000 1.198 257 A HN 0.537 nan 8.150 nan 0.000 0.484 258 L N 2.979 124.254 121.223 0.085 0.000 2.346 258 L HA 0.557 4.897 4.340 0.000 0.000 0.276 258 L C -0.822 176.150 176.870 0.169 0.000 1.006 258 L CA -0.431 54.433 54.840 0.040 0.000 0.817 258 L CB 1.913 43.890 42.059 -0.137 0.000 1.272 258 L HN 0.600 nan 8.230 nan 0.000 0.421 259 I N 4.944 125.607 120.570 0.155 0.000 2.378 259 I HA 0.556 4.726 4.170 0.000 0.000 0.291 259 I C -0.327 175.944 176.117 0.257 0.000 0.992 259 I CA -0.464 60.995 61.300 0.265 0.000 1.154 259 I CB 1.479 39.624 38.000 0.241 0.000 1.315 259 I HN 0.480 nan 8.210 nan 0.000 0.448 260 L N 2.246 123.705 121.223 0.393 0.000 2.933 260 L HA 0.604 4.945 4.340 0.000 0.000 0.271 260 L C -0.600 176.543 176.870 0.454 0.000 1.071 260 L CA -1.047 54.022 54.840 0.381 0.000 0.938 260 L CB 1.420 43.570 42.059 0.151 0.000 1.534 260 L HN 0.336 nan 8.230 nan 0.000 0.396 261 E N 1.534 121.884 120.200 0.250 0.000 2.452 261 E HA -0.081 4.269 4.350 0.000 0.000 0.261 261 E C 0.550 177.153 176.600 0.005 0.000 0.987 261 E CA 0.433 56.726 56.400 -0.178 0.000 0.926 261 E CB 1.122 30.651 29.700 -0.284 0.000 0.934 261 E HN 0.796 nan 8.360 nan 0.000 0.452 262 E N 3.981 124.168 120.200 -0.021 0.000 2.070 262 E HA -0.208 4.143 4.350 0.000 0.000 0.197 262 E C 1.489 178.146 176.600 0.094 0.000 1.004 262 E CA 1.798 58.271 56.400 0.121 0.000 0.805 262 E CB -0.450 29.243 29.700 -0.011 0.000 0.744 262 E HN 0.738 nan 8.360 nan 0.000 0.451 263 G N 1.249 110.019 108.800 -0.050 0.000 2.402 263 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 263 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 263 G C 1.874 176.719 174.900 -0.092 0.000 1.162 263 G CA 0.777 45.833 45.100 -0.073 0.000 0.777 263 G HN 0.271 nan 8.290 nan 0.000 0.539 264 L N 0.812 121.967 121.223 -0.114 0.000 2.141 264 L HA 0.052 4.392 4.340 0.000 0.000 0.209 264 L C 3.106 179.860 176.870 -0.193 0.000 1.094 264 L CA 0.902 55.663 54.840 -0.132 0.000 0.763 264 L CB -0.432 41.564 42.059 -0.105 0.000 0.908 264 L HN 0.315 nan 8.230 nan 0.000 0.437 265 G N -0.406 108.257 108.800 -0.228 0.000 2.402 265 G HA2 -0.197 3.764 3.960 0.000 0.000 0.216 265 G HA3 -0.197 3.764 3.960 0.000 0.000 0.216 265 G C 1.752 176.249 174.900 -0.671 0.000 1.162 265 G CA 0.251 44.958 45.100 -0.654 0.000 0.777 265 G HN 0.252 nan 8.290 nan 0.000 0.539 266 R N 0.311 120.654 120.500 -0.262 0.000 2.092 266 R HA 0.016 4.357 4.340 0.000 0.000 0.231 266 R C 2.605 178.816 176.300 -0.149 0.000 1.119 266 R CA 1.238 57.265 56.100 -0.122 0.000 0.970 266 R CB -0.172 30.139 30.300 0.019 0.000 0.864 266 R HN 0.295 nan 8.270 nan 0.000 0.440 267 K N 0.370 120.679 120.400 -0.150 0.000 2.025 267 K HA -0.137 4.183 4.320 0.000 0.000 0.207 267 K C 2.056 178.564 176.600 -0.153 0.000 1.049 267 K CA 1.010 57.221 56.287 -0.128 0.000 0.933 267 K CB -0.211 32.218 32.500 -0.118 0.000 0.714 267 K HN 0.022 nan 8.250 nan 0.000 0.438 268 L N 1.102 122.194 121.223 -0.219 0.000 2.027 268 L HA -0.108 4.232 4.340 0.000 0.000 0.206 268 L C 1.764 178.508 176.870 -0.210 0.000 1.074 268 L CA 1.676 56.370 54.840 -0.243 0.000 0.745 268 L CB -0.105 41.741 42.059 -0.356 0.000 0.898 268 L HN 0.104 nan 8.230 nan 0.000 0.433 269 L N -1.097 119.958 121.223 -0.279 0.000 2.463 269 L HA 0.436 4.777 4.340 0.000 0.000 0.219 269 L C 0.683 177.486 176.870 -0.111 0.000 1.088 269 L CA 0.204 54.926 54.840 -0.197 0.000 0.849 269 L CB -0.419 41.449 42.059 -0.320 0.000 1.012 269 L HN 0.385 nan 8.230 nan 0.000 0.468 270 G N 0.204 108.937 108.800 -0.112 0.000 2.841 270 G HA2 -0.117 3.843 3.960 0.000 0.000 0.684 270 G HA3 -0.117 3.843 3.960 0.000 0.000 0.684 270 G C 0.049 174.937 174.900 -0.020 0.000 1.273 270 G CA -0.759 44.310 45.100 -0.052 0.000 0.811 270 G HN -0.084 nan 8.290 nan 0.000 0.631 271 E N 0.719 120.913 120.200 -0.010 0.000 2.209 271 E HA -0.100 4.251 4.350 0.000 0.000 0.196 271 E C 2.401 179.021 176.600 0.033 0.000 0.993 271 E CA 1.523 57.932 56.400 0.016 0.000 0.819 271 E CB -0.140 29.561 29.700 0.001 0.000 0.745 271 E HN 0.866 nan 8.360 nan 0.000 0.477 272 G N 0.618 109.431 108.800 0.023 0.000 2.920 272 G HA2 -0.054 3.906 3.960 0.000 0.000 0.208 272 G HA3 -0.054 3.906 3.960 0.000 0.000 0.208 272 G C 0.509 175.436 174.900 0.044 0.000 1.159 272 G CA -0.052 45.063 45.100 0.025 0.000 0.784 272 G HN 0.046 nan 8.290 nan 0.000 0.535 273 T N 2.969 117.568 114.554 0.075 0.000 2.870 273 T HA 0.341 4.691 4.350 0.000 0.000 0.300 273 T C -2.259 172.522 174.700 0.134 0.000 0.989 273 T CA -0.668 61.500 62.100 0.114 0.000 1.139 273 T CB 1.539 70.498 68.868 0.152 0.000 0.920 273 T HN -0.037 nan 8.240 nan 0.000 0.537 274 P HA 0.196 nan 4.420 nan 0.000 0.268 274 P C -0.878 176.415 177.300 -0.011 0.000 1.204 274 P CA -0.311 62.806 63.100 0.028 0.000 0.768 274 P CB 0.423 32.133 31.700 0.016 0.000 0.842 275 V N 4.902 124.747 119.914 -0.115 0.000 2.394 275 V HA 0.161 4.281 4.120 0.000 0.000 0.282 275 V C 1.426 177.391 176.094 -0.215 0.000 1.031 275 V CA -0.132 61.992 62.300 -0.293 0.000 0.881 275 V CB 1.231 32.815 31.823 -0.397 0.000 0.982 275 V HN 0.519 nan 8.190 nan 0.000 0.451 276 L N 3.226 124.316 121.223 -0.221 0.000 2.221 276 L HA 0.290 4.631 4.340 0.000 0.000 0.202 276 L C 0.786 177.544 176.870 -0.186 0.000 1.074 276 L CA 0.950 55.701 54.840 -0.148 0.000 0.795 276 L CB 0.011 42.020 42.059 -0.083 0.000 0.960 276 L HN 0.566 nan 8.230 nan 0.000 0.458 277 K N -0.924 119.292 120.400 -0.308 0.000 2.579 277 K HA 0.447 4.768 4.320 0.000 0.000 0.284 277 K C -1.038 175.120 176.600 -0.737 0.000 0.990 277 K CA -0.560 55.480 56.287 -0.412 0.000 0.880 277 K CB 2.387 34.684 32.500 -0.338 0.000 1.488 277 K HN -0.093 nan 8.250 nan 0.000 0.425 278 T N -1.318 112.787 114.554 -0.748 0.000 2.906 278 T HA 0.850 5.200 4.350 0.000 0.000 0.295 278 T C -1.114 173.214 174.700 -0.620 0.000 1.061 278 T CA -0.789 60.867 62.100 -0.740 0.000 1.000 278 T CB 0.729 69.398 68.868 -0.332 0.000 1.103 278 T HN 0.420 nan 8.240 nan 0.000 0.486 279 F N -1.126 118.864 119.950 0.066 0.000 2.725 279 F HA 0.712 5.239 4.527 0.000 0.000 0.309 279 F C -3.115 172.781 175.800 0.159 0.000 1.132 279 F CA -2.584 55.470 58.000 0.089 0.000 0.957 279 F CB 0.164 39.210 39.000 0.076 0.000 1.286 279 F HN 0.468 nan 8.300 nan 0.000 0.440 280 P HA 0.192 nan 4.420 nan 0.000 0.274 280 P C 0.549 178.063 177.300 0.356 0.000 1.237 280 P CA 0.117 63.412 63.100 0.324 0.000 0.793 280 P CB 1.376 33.197 31.700 0.202 0.000 0.977 281 G N 1.874 110.939 108.800 0.441 0.000 2.450 281 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 281 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 281 G C 1.529 176.460 174.900 0.051 0.000 1.130 281 G CA 0.857 46.092 45.100 0.225 0.000 0.760 281 G HN 0.488 nan 8.290 nan 0.000 0.557 282 K N 1.019 121.472 120.400 0.089 0.000 2.152 282 K HA 0.081 4.401 4.320 0.000 0.000 0.206 282 K C 2.510 179.121 176.600 0.018 0.000 1.048 282 K CA 1.414 57.728 56.287 0.045 0.000 0.933 282 K CB -0.425 32.110 32.500 0.058 0.000 0.721 282 K HN 0.186 nan 8.250 nan 0.000 0.447 283 A N 0.017 122.848 122.820 0.018 0.000 2.168 283 A HA 0.025 4.345 4.320 0.000 0.000 0.215 283 A C 1.770 179.286 177.584 -0.113 0.000 1.152 283 A CA 0.838 52.861 52.037 -0.024 0.000 0.716 283 A CB -0.384 18.625 19.000 0.014 0.000 0.794 283 A HN 0.322 nan 8.150 nan 0.000 0.465 284 L N -0.547 120.583 121.223 -0.156 0.000 2.509 284 L HA 0.082 4.422 4.340 0.000 0.000 0.222 284 L C 1.048 177.864 176.870 -0.090 0.000 1.123 284 L CA -0.144 54.573 54.840 -0.205 0.000 0.856 284 L CB -0.131 41.742 42.059 -0.310 0.000 0.985 284 L HN 0.446 nan 8.230 nan 0.000 0.456 285 E N 0.742 120.920 120.200 -0.038 0.000 2.529 285 E HA 0.025 4.375 4.350 0.000 0.000 0.259 285 E C 1.137 177.761 176.600 0.039 0.000 0.966 285 E CA 0.876 57.296 56.400 0.033 0.000 0.937 285 E CB 0.363 30.109 29.700 0.076 0.000 0.923 285 E HN 0.339 nan 8.360 nan 0.000 0.468 286 G N 3.532 112.398 108.800 0.110 0.000 2.225 286 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 286 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 286 G C 0.154 175.069 174.900 0.025 0.000 0.988 286 G CA 0.163 45.247 45.100 -0.027 0.000 0.625 286 G HN 0.546 nan 8.290 nan 0.000 0.527 287 L N 3.917 125.185 121.223 0.075 0.000 2.584 287 L HA 0.369 4.709 4.340 0.000 0.000 0.272 287 L C -1.190 175.791 176.870 0.185 0.000 1.195 287 L CA -0.845 54.042 54.840 0.079 0.000 0.920 287 L CB 0.256 42.340 42.059 0.042 0.000 1.173 287 L HN 0.131 nan 8.230 nan 0.000 0.489 288 P HA 0.255 nan 4.420 nan 0.000 0.282 288 P C -1.789 175.589 177.300 0.130 0.000 1.249 288 P CA -0.232 62.932 63.100 0.106 0.000 0.806 288 P CB 1.169 32.891 31.700 0.036 0.000 0.984 289 Y N -2.015 118.342 120.300 0.095 0.000 2.609 289 Y HA 0.652 5.202 4.550 0.000 0.000 0.342 289 Y C -0.741 175.126 175.900 -0.055 0.000 1.058 289 Y CA -1.294 56.831 58.100 0.042 0.000 1.055 289 Y CB 0.291 38.809 38.460 0.098 0.000 1.292 289 Y HN 0.106 nan 8.280 nan 0.000 0.476 290 T N 5.210 119.834 114.554 0.115 0.000 2.738 290 T HA 0.377 4.727 4.350 0.000 0.000 0.298 290 T C -2.637 172.035 174.700 -0.046 0.000 0.962 290 T CA -1.228 60.844 62.100 -0.047 0.000 0.972 290 T CB 0.752 69.639 68.868 0.032 0.000 0.928 290 T HN 0.448 nan 8.240 nan 0.000 0.474 291 P HA 0.263 nan 4.420 nan 0.000 0.276 291 P C -2.038 174.954 177.300 -0.512 0.000 1.252 291 P CA -1.691 61.065 63.100 -0.573 0.000 0.802 291 P CB 0.891 32.120 31.700 -0.784 0.000 1.035 292 P HA -0.056 nan 4.420 nan 0.000 0.222 292 P C -0.247 176.301 177.300 -1.254 0.000 1.153 292 P CA 1.535 63.817 63.100 -1.362 0.000 0.798 292 P CB 0.022 30.831 31.700 -1.484 0.000 0.796 293 Y N 0.835 120.985 120.300 -0.249 0.000 2.662 293 Y HA 0.367 4.917 4.550 0.000 0.000 0.358 293 Y C -2.253 173.582 175.900 -0.110 0.000 1.041 293 Y CA -2.940 55.084 58.100 -0.126 0.000 1.184 293 Y CB 0.646 39.109 38.460 0.004 0.000 1.114 293 Y HN -0.046 nan 8.280 nan 0.000 0.650 294 P HA 0.004 nan 4.420 nan 0.000 0.265 294 P C -0.453 176.896 177.300 0.082 0.000 1.193 294 P CA 0.290 63.311 63.100 -0.133 0.000 0.765 294 P CB 1.127 32.702 31.700 -0.209 0.000 0.823 295 Q N 0.962 120.906 119.800 0.241 0.000 2.378 295 Q HA 0.557 4.897 4.340 0.000 0.000 0.276 295 Q C -0.214 175.889 176.000 0.171 0.000 1.083 295 Q CA -1.070 54.843 55.803 0.184 0.000 0.856 295 Q CB 1.721 30.570 28.738 0.185 0.000 1.383 295 Q HN 0.468 nan 8.270 nan 0.000 0.458 296 A N 2.086 124.964 122.820 0.097 0.000 2.981 296 A HA 0.344 4.664 4.320 0.000 0.000 0.280 296 A C -0.139 177.475 177.584 0.050 0.000 1.743 296 A CA -0.066 52.014 52.037 0.071 0.000 1.430 296 A CB -1.056 17.970 19.000 0.043 0.000 1.085 296 A HN 0.463 nan 8.150 nan 0.000 0.597 297 L N 2.065 123.318 121.223 0.051 0.000 2.289 297 L HA 0.266 4.606 4.340 0.000 0.000 0.285 297 L C 1.445 178.306 176.870 -0.016 0.000 1.049 297 L CA -0.824 53.995 54.840 -0.035 0.000 0.804 297 L CB 1.251 43.186 42.059 -0.207 0.000 1.195 297 L HN 0.740 nan 8.230 nan 0.000 0.428 298 E N 2.314 122.505 120.200 -0.016 0.000 2.204 298 E HA -0.136 4.214 4.350 0.000 0.000 0.195 298 E C 0.249 176.856 176.600 0.011 0.000 0.990 298 E CA 1.007 57.408 56.400 0.002 0.000 0.821 298 E CB 0.197 29.899 29.700 0.002 0.000 0.750 298 E HN 0.547 nan 8.360 nan 0.000 0.477 299 K N -0.792 119.604 120.400 -0.006 0.000 2.562 299 K HA 0.472 4.792 4.320 0.000 0.000 0.267 299 K C -0.768 175.815 176.600 -0.029 0.000 0.938 299 K CA 0.104 56.423 56.287 0.052 0.000 0.840 299 K CB 2.004 34.566 32.500 0.103 0.000 1.390 299 K HN 0.150 nan 8.250 nan 0.000 0.428 300 G N 1.066 109.906 108.800 0.065 0.000 2.340 300 G HA2 0.119 4.079 3.960 0.000 0.000 0.282 300 G HA3 0.119 4.079 3.960 0.000 0.000 0.282 300 G C -1.532 173.218 174.900 -0.249 0.000 1.312 300 G CA -0.269 44.639 45.100 -0.320 0.000 0.942 300 G HN 0.673 nan 8.290 nan 0.000 0.495 301 Y N -2.006 118.076 120.300 -0.364 0.000 3.389 301 Y HA -0.047 4.503 4.550 0.000 0.000 0.213 301 Y C 0.464 175.925 175.900 -0.730 0.000 1.272 301 Y CA 1.344 59.006 58.100 -0.729 0.000 1.444 301 Y CB -2.683 35.383 38.460 -0.657 0.000 1.445 301 Y HN 1.487 nan 8.280 nan 0.000 0.583 302 F N -4.008 115.852 119.950 -0.151 0.000 2.664 302 F HA 0.862 5.389 4.527 0.000 0.000 0.317 302 F C -0.514 175.409 175.800 0.204 0.000 1.108 302 F CA -2.269 55.744 58.000 0.023 0.000 0.957 302 F CB 0.590 39.564 39.000 -0.044 0.000 1.365 302 F HN -0.304 nan 8.300 nan 0.000 0.475 303 V N 2.700 122.855 119.914 0.401 0.000 2.614 303 V HA 0.514 4.634 4.120 0.000 0.000 0.291 303 V C 0.111 176.236 176.094 0.052 0.000 1.049 303 V CA -0.254 62.145 62.300 0.165 0.000 1.038 303 V CB 0.902 32.772 31.823 0.078 0.000 0.980 303 V HN 0.831 nan 8.190 nan 0.000 0.481 304 V N 3.610 123.428 119.914 -0.161 0.000 2.960 304 V HA 0.695 4.815 4.120 0.000 0.000 0.315 304 V C -0.607 175.409 176.094 -0.131 0.000 1.087 304 V CA -1.072 61.012 62.300 -0.361 0.000 0.982 304 V CB 1.974 33.366 31.823 -0.717 0.000 1.039 304 V HN 0.609 nan 8.190 nan 0.000 0.437 305 L N 2.491 123.736 121.223 0.037 0.000 2.322 305 L HA 0.936 5.276 4.340 0.000 0.000 0.279 305 L C 0.168 177.048 176.870 0.018 0.000 1.036 305 L CA -0.509 54.344 54.840 0.023 0.000 0.807 305 L CB 1.610 43.709 42.059 0.066 0.000 1.226 305 L HN 1.043 nan 8.230 nan 0.000 0.433 306 A N 1.071 123.810 122.820 -0.134 0.000 2.465 306 A HA 0.428 4.748 4.320 0.000 0.000 0.292 306 A C -0.309 177.080 177.584 -0.324 0.000 1.041 306 A CA -0.664 51.276 52.037 -0.162 0.000 0.718 306 A CB 1.096 19.938 19.000 -0.263 0.000 1.266 306 A HN 0.889 nan 8.150 nan 0.000 0.403 307 D N 0.491 120.760 120.400 -0.219 0.000 2.347 307 D HA -0.139 4.501 4.640 0.000 0.000 0.215 307 D C 0.992 177.274 176.300 -0.030 0.000 0.976 307 D CA 1.486 55.301 54.000 -0.309 0.000 0.884 307 D CB -0.460 40.239 40.800 -0.169 0.000 0.915 307 D HN 0.763 nan 8.370 nan 0.000 0.526 308 Y N 0.366 120.677 120.300 0.019 0.000 2.561 308 Y HA 0.203 4.753 4.550 0.000 0.000 0.291 308 Y C 0.402 176.387 175.900 0.142 0.000 1.141 308 Y CA -0.527 57.623 58.100 0.083 0.000 1.303 308 Y CB -0.557 37.935 38.460 0.054 0.000 1.015 308 Y HN -0.234 nan 8.280 nan 0.000 0.547 309 V N 2.310 122.044 119.914 -0.299 0.000 2.599 309 V HA -0.050 4.071 4.120 0.000 0.000 0.300 309 V C 0.735 176.983 176.094 0.257 0.000 1.034 309 V CA 0.268 62.511 62.300 -0.095 0.000 1.115 309 V CB 0.701 32.455 31.823 -0.115 0.000 0.934 309 V HN 0.516 nan 8.190 nan 0.000 0.485 310 S N 3.479 119.336 115.700 0.261 0.000 2.586 310 S HA 0.294 4.764 4.470 0.000 0.000 0.274 310 S C 0.592 175.322 174.600 0.216 0.000 1.281 310 S CA -0.325 58.024 58.200 0.249 0.000 1.035 310 S CB 1.194 64.489 63.200 0.159 0.000 0.962 310 S HN 0.887 nan 8.310 nan 0.000 0.512 311 Q N 1.586 121.366 119.800 -0.032 0.000 2.171 311 Q HA 0.350 4.690 4.340 0.000 0.000 0.218 311 Q C 0.114 175.982 176.000 -0.220 0.000 0.822 311 Q CA -0.362 55.253 55.803 -0.313 0.000 0.987 311 Q CB 0.263 28.396 28.738 -1.008 0.000 1.144 311 Q HN 0.576 nan 8.270 nan 0.000 0.494 312 E N 1.019 121.146 120.200 -0.122 0.000 2.307 312 E HA 0.151 4.501 4.350 0.000 0.000 0.195 312 E C -0.280 176.247 176.600 -0.123 0.000 0.975 312 E CA 0.490 56.821 56.400 -0.115 0.000 0.878 312 E CB 0.642 30.295 29.700 -0.078 0.000 0.845 312 E HN 0.382 nan 8.360 nan 0.000 0.488 313 D N -0.646 119.685 120.400 -0.114 0.000 2.601 313 D HA 0.440 5.080 4.640 0.000 0.000 0.230 313 D C 0.699 176.847 176.300 -0.253 0.000 1.106 313 D CA 0.249 54.116 54.000 -0.222 0.000 0.873 313 D CB 2.588 43.273 40.800 -0.192 0.000 1.515 313 D HN 0.085 nan 8.370 nan 0.000 0.468 314 G N 1.157 109.624 108.800 -0.554 0.000 2.527 314 G HA2 -0.303 3.657 3.960 0.000 0.000 0.262 314 G HA3 -0.303 3.657 3.960 0.000 0.000 0.262 314 G C 0.673 175.551 174.900 -0.036 0.000 1.153 314 G CA 0.909 45.771 45.100 -0.397 0.000 0.954 314 G HN 0.730 nan 8.290 nan 0.000 0.552 315 T N -2.984 111.637 114.554 0.112 0.000 3.016 315 T HA 0.539 4.889 4.350 0.000 0.000 0.271 315 T C 2.409 177.214 174.700 0.174 0.000 0.968 315 T CA 1.646 63.828 62.100 0.137 0.000 0.891 315 T CB 0.856 69.832 68.868 0.181 0.000 1.149 315 T HN 2.830 nan 8.240 nan 0.000 0.524 316 G N 1.666 110.589 108.800 0.205 0.000 2.195 316 G HA2 -0.161 3.799 3.960 0.000 0.000 0.246 316 G HA3 -0.161 3.799 3.960 0.000 0.000 0.246 316 G C -0.082 175.058 174.900 0.400 0.000 0.984 316 G CA 0.104 45.419 45.100 0.358 0.000 0.633 316 G HN 0.673 nan 8.290 nan 0.000 0.525 317 I N 1.004 121.707 120.570 0.223 0.000 2.418 317 I HA 0.544 4.714 4.170 0.000 0.000 0.287 317 I C -0.309 175.825 176.117 0.028 0.000 1.008 317 I CA -1.210 60.133 61.300 0.073 0.000 1.104 317 I CB 2.265 40.259 38.000 -0.010 0.000 1.264 317 I HN -0.115 nan 8.210 nan 0.000 0.438 318 V N 5.149 125.066 119.914 0.005 0.000 2.409 318 V HA 0.219 4.339 4.120 0.000 0.000 0.291 318 V C 0.151 176.272 176.094 0.045 0.000 1.020 318 V CA -0.702 61.619 62.300 0.035 0.000 0.848 318 V CB 1.407 33.268 31.823 0.063 0.000 0.990 318 V HN 0.718 nan 8.190 nan 0.000 0.430 319 H N 4.810 123.854 119.070 -0.045 0.000 2.929 319 H HA 0.242 4.798 4.556 0.000 0.000 0.317 319 H C -0.571 174.811 175.328 0.089 0.000 1.031 319 H CA -0.236 55.840 56.048 0.048 0.000 1.466 319 H CB 0.995 30.768 29.762 0.017 0.000 1.482 319 H HN 0.654 nan 8.280 nan 0.000 0.561 320 Q N 3.603 123.378 119.800 -0.042 0.000 2.307 320 Q HA 0.535 4.875 4.340 0.000 0.000 0.262 320 Q C -1.448 174.486 176.000 -0.111 0.000 0.961 320 Q CA -0.600 55.143 55.803 -0.100 0.000 0.882 320 Q CB 1.654 30.406 28.738 0.024 0.000 1.264 320 Q HN 0.768 nan 8.270 nan 0.000 0.446 321 A N 5.561 128.299 122.820 -0.137 0.000 2.605 321 A HA 0.440 4.760 4.320 0.000 0.000 0.293 321 A C -2.134 175.494 177.584 0.074 0.000 1.216 321 A CA -1.218 50.852 52.037 0.055 0.000 0.742 321 A CB 0.885 19.988 19.000 0.172 0.000 1.170 321 A HN 0.708 nan 8.150 nan 0.000 0.443 322 P HA -0.184 nan 4.420 nan 0.000 0.221 322 P C 1.239 178.486 177.300 -0.087 0.000 1.145 322 P CA 1.701 64.784 63.100 -0.028 0.000 0.795 322 P CB 0.259 31.940 31.700 -0.032 0.000 0.775 323 A N -2.249 120.477 122.820 -0.157 0.000 2.209 323 A HA 0.042 4.362 4.320 0.000 0.000 0.212 323 A C 1.334 178.534 177.584 -0.640 0.000 1.158 323 A CA 0.711 52.513 52.037 -0.391 0.000 0.742 323 A CB -0.911 17.782 19.000 -0.511 0.000 0.790 323 A HN 0.083 nan 8.150 nan 0.000 0.472 324 F N -0.414 119.484 119.950 -0.087 0.000 2.243 324 F HA 0.459 4.986 4.527 0.000 0.000 0.205 324 F C 1.762 177.498 175.800 -0.107 0.000 1.141 324 F CA -0.115 57.820 58.000 -0.108 0.000 1.193 324 F CB -0.937 37.960 39.000 -0.172 0.000 1.576 324 F HN 0.074 nan 8.300 nan 0.000 0.484 325 G N -0.049 108.812 108.800 0.103 0.000 2.391 325 G HA2 0.286 4.246 3.960 0.000 0.000 0.234 325 G HA3 0.286 4.246 3.960 0.000 0.000 0.234 325 G C 0.764 175.626 174.900 -0.063 0.000 1.284 325 G CA 0.221 45.309 45.100 -0.019 0.000 0.873 325 G HN 0.658 nan 8.290 nan 0.000 0.549 326 A N 1.698 124.470 122.820 -0.080 0.000 1.969 326 A HA -0.033 4.288 4.320 0.000 0.000 0.218 326 A C 2.076 179.585 177.584 -0.124 0.000 1.169 326 A CA 1.774 53.759 52.037 -0.086 0.000 0.635 326 A CB -0.233 18.724 19.000 -0.072 0.000 0.810 326 A HN 0.768 nan 8.150 nan 0.000 0.445 327 E N 0.004 120.069 120.200 -0.225 0.000 2.153 327 E HA -0.191 4.160 4.350 0.000 0.000 0.194 327 E C 1.327 177.813 176.600 -0.190 0.000 0.988 327 E CA 1.197 57.393 56.400 -0.340 0.000 0.811 327 E CB -0.246 28.920 29.700 -0.889 0.000 0.746 327 E HN 0.611 nan 8.360 nan 0.000 0.466 328 D N 0.859 121.176 120.400 -0.139 0.000 2.117 328 D HA -0.160 4.480 4.640 0.000 0.000 0.197 328 D C 1.812 178.107 176.300 -0.008 0.000 0.987 328 D CA 0.572 54.558 54.000 -0.023 0.000 0.829 328 D CB -0.185 40.600 40.800 -0.026 0.000 0.961 328 D HN 0.042 nan 8.370 nan 0.000 0.460 329 L N 0.648 121.851 121.223 -0.033 0.000 2.131 329 L HA -0.113 4.227 4.340 0.000 0.000 0.210 329 L C 1.902 178.770 176.870 -0.004 0.000 1.092 329 L CA 1.699 56.524 54.840 -0.025 0.000 0.759 329 L CB -0.291 41.743 42.059 -0.042 0.000 0.903 329 L HN -0.148 nan 8.230 nan 0.000 0.435 330 E N -1.125 119.073 120.200 -0.004 0.000 2.046 330 E HA -0.148 4.202 4.350 0.000 0.000 0.190 330 E C 2.073 178.711 176.600 0.064 0.000 0.982 330 E CA 1.716 58.126 56.400 0.017 0.000 0.800 330 E CB -0.257 29.447 29.700 0.006 0.000 0.756 330 E HN 0.454 nan 8.360 nan 0.000 0.449 331 T N 0.291 114.907 114.554 0.103 0.000 2.720 331 T HA -0.204 4.147 4.350 0.000 0.000 0.268 331 T C 1.838 176.651 174.700 0.189 0.000 1.037 331 T CA 1.425 63.636 62.100 0.185 0.000 1.144 331 T CB -0.475 68.518 68.868 0.209 0.000 0.864 331 T HN 0.307 nan 8.240 nan 0.000 0.444 332 A N 1.834 124.712 122.820 0.097 0.000 1.940 332 A HA -0.149 4.171 4.320 0.000 0.000 0.219 332 A C 2.412 180.046 177.584 0.082 0.000 1.176 332 A CA 1.255 53.334 52.037 0.070 0.000 0.631 332 A CB -0.429 18.578 19.000 0.011 0.000 0.814 332 A HN 0.268 nan 8.150 nan 0.000 0.446 333 R N -0.586 119.947 120.500 0.055 0.000 2.081 333 R HA -0.089 4.251 4.340 0.000 0.000 0.235 333 R C 2.142 178.460 176.300 0.030 0.000 1.131 333 R CA 1.489 57.608 56.100 0.033 0.000 0.960 333 R CB -0.960 29.348 30.300 0.013 0.000 0.856 333 R HN 0.435 nan 8.270 nan 0.000 0.436 334 V N 0.084 120.018 119.914 0.034 0.000 2.332 334 V HA -0.252 3.868 4.120 0.000 0.000 0.248 334 V C 1.649 177.665 176.094 -0.131 0.000 1.055 334 V CA 1.714 63.976 62.300 -0.063 0.000 1.038 334 V CB -0.526 31.242 31.823 -0.092 0.000 0.651 334 V HN 0.278 nan 8.190 nan 0.000 0.450 335 Y N 0.053 120.379 120.300 0.045 0.000 2.466 335 Y HA 0.404 4.954 4.550 0.000 0.000 0.272 335 Y C 1.852 177.800 175.900 0.079 0.000 1.169 335 Y CA 0.487 58.639 58.100 0.087 0.000 1.285 335 Y CB -0.008 38.529 38.460 0.127 0.000 1.078 335 Y HN 0.339 nan 8.280 nan 0.000 0.523 336 G N 0.870 109.752 108.800 0.138 0.000 2.176 336 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 336 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 336 G C -0.064 174.885 174.900 0.082 0.000 1.024 336 G CA 0.026 45.179 45.100 0.089 0.000 0.755 336 G HN 0.264 nan 8.290 nan 0.000 0.507 337 L N 0.858 122.126 121.223 0.075 0.000 2.418 337 L HA 0.475 4.815 4.340 0.000 0.000 0.265 337 L C -1.100 175.758 176.870 -0.021 0.000 1.143 337 L CA -2.142 52.702 54.840 0.006 0.000 0.809 337 L CB 0.443 42.468 42.059 -0.057 0.000 1.124 337 L HN -0.021 nan 8.230 nan 0.000 0.456 338 P HA 0.080 nan 4.420 nan 0.000 0.272 338 P C -0.859 176.412 177.300 -0.048 0.000 1.230 338 P CA -0.457 62.615 63.100 -0.046 0.000 0.788 338 P CB 1.008 32.673 31.700 -0.058 0.000 0.949 339 L N 3.140 124.339 121.223 -0.040 0.000 2.314 339 L HA 0.297 4.637 4.340 0.000 0.000 0.275 339 L C -0.530 176.315 176.870 -0.042 0.000 1.068 339 L CA -0.716 54.097 54.840 -0.046 0.000 0.894 339 L CB -0.201 41.829 42.059 -0.049 0.000 1.275 339 L HN 0.130 nan 8.230 nan 0.000 0.432 340 L N 5.049 126.252 121.223 -0.034 0.000 2.356 340 L HA 0.350 4.690 4.340 0.000 0.000 0.282 340 L C 0.018 176.879 176.870 -0.015 0.000 1.132 340 L CA 0.146 54.981 54.840 -0.008 0.000 0.923 340 L CB -0.418 41.652 42.059 0.018 0.000 1.278 340 L HN 0.393 nan 8.230 nan 0.000 0.436 341 K N 2.304 122.684 120.400 -0.032 0.000 2.401 341 K HA 0.135 4.455 4.320 0.000 0.000 0.278 341 K C 1.059 177.658 176.600 -0.001 0.000 1.018 341 K CA 0.693 56.943 56.287 -0.061 0.000 0.981 341 K CB 1.224 33.691 32.500 -0.054 0.000 0.933 341 K HN 0.774 nan 8.250 nan 0.000 0.477 342 T N -0.853 113.701 114.554 0.001 0.000 2.964 342 T HA 0.171 4.521 4.350 0.000 0.000 0.250 342 T C 0.123 174.923 174.700 0.167 0.000 0.982 342 T CA -0.054 62.126 62.100 0.134 0.000 0.959 342 T CB 0.465 69.501 68.868 0.280 0.000 1.141 342 T HN 0.129 nan 8.240 nan 0.000 0.494 343 V N 3.866 123.849 119.914 0.115 0.000 2.577 343 V HA 0.502 4.622 4.120 0.000 0.000 0.303 343 V C -0.602 175.511 176.094 0.032 0.000 1.042 343 V CA -1.090 61.286 62.300 0.128 0.000 0.872 343 V CB 1.907 33.885 31.823 0.259 0.000 0.998 343 V HN 0.641 nan 8.190 nan 0.000 0.423 344 D N 2.738 123.160 120.400 0.036 0.000 2.376 344 D HA 0.121 4.762 4.640 0.000 0.000 0.268 344 D C 0.711 177.018 176.300 0.011 0.000 1.252 344 D CA -0.294 53.717 54.000 0.017 0.000 1.041 344 D CB 0.738 41.557 40.800 0.032 0.000 1.109 344 D HN 0.543 nan 8.370 nan 0.000 0.552 345 E N -1.197 119.012 120.200 0.015 0.000 2.502 345 E HA -0.038 4.312 4.350 0.000 0.000 0.194 345 E C 1.130 177.760 176.600 0.049 0.000 1.062 345 E CA 0.225 56.636 56.400 0.017 0.000 0.867 345 E CB 0.097 29.804 29.700 0.011 0.000 0.888 345 E HN 0.486 nan 8.360 nan 0.000 0.510 346 E N -0.389 119.857 120.200 0.077 0.000 2.340 346 E HA 0.030 4.380 4.350 0.000 0.000 0.194 346 E C 1.112 177.870 176.600 0.263 0.000 0.996 346 E CA 0.439 56.920 56.400 0.135 0.000 0.869 346 E CB 0.585 30.357 29.700 0.120 0.000 0.835 346 E HN 0.308 nan 8.360 nan 0.000 0.493 347 G N 2.524 111.418 108.800 0.156 0.000 2.163 347 G HA2 -0.263 3.697 3.960 0.000 0.000 0.213 347 G HA3 -0.263 3.697 3.960 0.000 0.000 0.213 347 G C 0.152 175.099 174.900 0.077 0.000 0.991 347 G CA 0.190 45.334 45.100 0.073 0.000 0.653 347 G HN 0.196 nan 8.290 nan 0.000 0.518 348 K N 1.287 121.778 120.400 0.151 0.000 2.205 348 K HA 0.609 4.929 4.320 0.000 0.000 0.279 348 K C 0.626 177.289 176.600 0.104 0.000 1.027 348 K CA -0.965 55.407 56.287 0.142 0.000 0.932 348 K CB 0.467 33.054 32.500 0.144 0.000 1.032 348 K HN 0.007 nan 8.250 nan 0.000 0.466 349 L N 5.197 126.489 121.223 0.115 0.000 2.439 349 L HA 0.063 4.403 4.340 0.000 0.000 0.269 349 L C 0.992 177.936 176.870 0.123 0.000 1.179 349 L CA 0.364 55.290 54.840 0.143 0.000 0.828 349 L CB 0.730 42.897 42.059 0.180 0.000 1.106 349 L HN 0.875 nan 8.230 nan 0.000 0.467 350 L N 3.076 124.370 121.223 0.119 0.000 2.858 350 L HA 0.173 4.513 4.340 0.000 0.000 0.251 350 L C 0.042 176.961 176.870 0.082 0.000 1.149 350 L CA -0.029 54.863 54.840 0.085 0.000 0.955 350 L CB 0.585 42.683 42.059 0.065 0.000 1.289 350 L HN 0.453 nan 8.230 nan 0.000 0.542 351 V N -4.072 115.906 119.914 0.107 0.000 2.960 351 V HA 0.555 4.675 4.120 0.000 0.000 0.315 351 V C -0.307 175.821 176.094 0.056 0.000 1.087 351 V CA -1.045 61.308 62.300 0.087 0.000 0.982 351 V CB 2.218 34.110 31.823 0.115 0.000 1.039 351 V HN -0.129 nan 8.190 nan 0.000 0.437 352 E N 3.362 123.566 120.200 0.007 0.000 2.390 352 E HA 0.349 4.699 4.350 0.000 0.000 0.261 352 E C -2.050 174.440 176.600 -0.183 0.000 1.076 352 E CA -1.878 54.470 56.400 -0.086 0.000 0.905 352 E CB 0.976 30.639 29.700 -0.062 0.000 0.984 352 E HN 0.689 nan 8.360 nan 0.000 0.427 353 P HA 0.142 nan 4.420 nan 0.000 0.248 353 P C -0.616 176.211 177.300 -0.787 0.000 1.708 353 P CA 0.218 62.950 63.100 -0.613 0.000 1.062 353 P CB -0.143 31.182 31.700 -0.625 0.000 1.562 354 F N -0.855 119.055 119.950 -0.066 0.000 2.735 354 F HA 0.340 4.867 4.527 0.000 0.000 0.308 354 F C 1.078 176.871 175.800 -0.012 0.000 1.112 354 F CA -0.863 57.105 58.000 -0.054 0.000 1.235 354 F CB 0.544 39.488 39.000 -0.094 0.000 1.027 354 F HN -0.247 nan 8.300 nan 0.000 0.528 355 K N 0.973 121.423 120.400 0.082 0.000 2.466 355 K HA 0.287 4.607 4.320 0.000 0.000 0.278 355 K C 1.195 177.843 176.600 0.080 0.000 1.048 355 K CA 1.556 57.887 56.287 0.074 0.000 1.088 355 K CB -0.022 32.498 32.500 0.034 0.000 0.884 355 K HN 0.457 nan 8.250 nan 0.000 0.478 356 G N 2.916 111.769 108.800 0.089 0.000 2.279 356 G HA2 -0.245 3.716 3.960 0.000 0.000 0.223 356 G HA3 -0.245 3.716 3.960 0.000 0.000 0.223 356 G C -0.018 174.943 174.900 0.101 0.000 1.015 356 G CA -0.018 45.131 45.100 0.082 0.000 0.621 356 G HN 0.477 nan 8.290 nan 0.000 0.506 357 L N 0.602 121.899 121.223 0.124 0.000 2.436 357 L HA 0.545 4.885 4.340 0.000 0.000 0.265 357 L C 0.937 177.886 176.870 0.131 0.000 1.168 357 L CA -1.124 53.789 54.840 0.121 0.000 0.815 357 L CB 0.434 42.562 42.059 0.115 0.000 1.109 357 L HN 0.190 nan 8.230 nan 0.000 0.462 358 Y N 1.601 121.887 120.300 -0.023 0.000 2.411 358 Y HA -0.006 4.544 4.550 0.000 0.000 0.333 358 Y C 1.018 176.843 175.900 -0.124 0.000 1.186 358 Y CA -0.688 57.381 58.100 -0.051 0.000 1.381 358 Y CB 0.779 39.171 38.460 -0.113 0.000 1.273 358 Y HN 0.462 nan 8.280 nan 0.000 0.546 359 F N 3.118 122.504 119.950 -0.940 0.000 2.202 359 F HA -0.144 4.383 4.527 0.000 0.000 0.301 359 F C 1.712 177.058 175.800 -0.757 0.000 1.082 359 F CA 1.376 58.841 58.000 -0.892 0.000 1.313 359 F CB -0.293 37.881 39.000 -1.376 0.000 1.024 359 F HN 0.460 nan 8.300 nan 0.000 0.495 360 R N 0.705 120.350 120.500 -1.425 0.000 2.075 360 R HA -0.098 4.242 4.340 0.000 0.000 0.232 360 R C 2.125 178.213 176.300 -0.353 0.000 1.126 360 R CA 1.802 57.407 56.100 -0.826 0.000 0.963 360 R CB -0.423 29.510 30.300 -0.611 0.000 0.858 360 R HN 0.462 nan 8.270 nan 0.000 0.435 361 E N 0.570 120.650 120.200 -0.200 0.000 2.047 361 E HA -0.140 4.210 4.350 0.000 0.000 0.191 361 E C 2.050 178.558 176.600 -0.154 0.000 0.987 361 E CA 1.156 57.492 56.400 -0.108 0.000 0.799 361 E CB -0.136 29.552 29.700 -0.020 0.000 0.752 361 E HN 0.318 nan 8.360 nan 0.000 0.449 362 A N 1.468 124.162 122.820 -0.210 0.000 1.917 362 A HA -0.327 3.993 4.320 0.000 0.000 0.219 362 A C 1.987 179.361 177.584 -0.351 0.000 1.182 362 A CA 2.132 53.954 52.037 -0.357 0.000 0.633 362 A CB -0.880 17.914 19.000 -0.342 0.000 0.819 362 A HN 0.220 nan 8.150 nan 0.000 0.448 363 N N -0.101 118.472 118.700 -0.211 0.000 2.104 363 N HA -0.228 4.512 4.740 0.000 0.000 0.190 363 N C 1.926 177.380 175.510 -0.092 0.000 1.024 363 N CA 2.014 55.011 53.050 -0.088 0.000 0.853 363 N CB -0.261 38.207 38.487 -0.032 0.000 1.008 363 N HN 0.692 nan 8.380 nan 0.000 0.424 364 R N -0.408 120.031 120.500 -0.101 0.000 2.115 364 R HA 0.171 4.511 4.340 0.000 0.000 0.226 364 R C 2.089 178.365 176.300 -0.039 0.000 1.100 364 R CA 1.212 57.279 56.100 -0.056 0.000 0.980 364 R CB -0.434 29.836 30.300 -0.050 0.000 0.875 364 R HN 0.133 nan 8.270 nan 0.000 0.445 365 A N 1.966 124.743 122.820 -0.072 0.000 1.898 365 A HA -0.019 4.301 4.320 0.000 0.000 0.216 365 A C 2.244 179.835 177.584 0.012 0.000 1.181 365 A CA 1.108 53.141 52.037 -0.007 0.000 0.620 365 A CB -0.456 18.552 19.000 0.012 0.000 0.819 365 A HN 0.285 nan 8.150 nan 0.000 0.442 366 I N -0.325 120.150 120.570 -0.158 0.000 2.208 366 I HA -0.233 3.937 4.170 0.000 0.000 0.245 366 I C 2.401 178.574 176.117 0.093 0.000 1.097 366 I CA 0.799 62.075 61.300 -0.040 0.000 1.363 366 I CB -0.212 37.671 38.000 -0.196 0.000 1.051 366 I HN 0.259 nan 8.210 nan 0.000 0.413 367 L N 0.644 121.890 121.223 0.039 0.000 2.042 367 L HA -0.238 4.103 4.340 0.000 0.000 0.210 367 L C 2.664 179.583 176.870 0.083 0.000 1.076 367 L CA 1.866 56.741 54.840 0.059 0.000 0.749 367 L CB -1.023 41.054 42.059 0.030 0.000 0.893 367 L HN 0.285 nan 8.230 nan 0.000 0.432 368 R N -0.077 120.470 120.500 0.079 0.000 2.075 368 R HA -0.211 4.129 4.340 0.000 0.000 0.232 368 R C 2.027 178.401 176.300 0.124 0.000 1.126 368 R CA 1.961 58.113 56.100 0.088 0.000 0.963 368 R CB -0.139 30.205 30.300 0.074 0.000 0.858 368 R HN 0.409 nan 8.270 nan 0.000 0.435 369 D N -0.166 120.336 120.400 0.171 0.000 2.104 369 D HA -0.177 4.463 4.640 0.000 0.000 0.194 369 D C 1.906 178.322 176.300 0.193 0.000 0.994 369 D CA 1.362 55.491 54.000 0.215 0.000 0.830 369 D CB 0.009 41.029 40.800 0.367 0.000 0.959 369 D HN 0.248 nan 8.370 nan 0.000 0.452 370 L N -0.173 121.165 121.223 0.190 0.000 2.056 370 L HA -0.086 4.254 4.340 0.000 0.000 0.207 370 L C 2.827 179.823 176.870 0.211 0.000 1.078 370 L CA 0.900 55.853 54.840 0.188 0.000 0.749 370 L CB -0.518 41.640 42.059 0.165 0.000 0.901 370 L HN 0.087 nan 8.230 nan 0.000 0.433 371 R N 0.382 120.973 120.500 0.152 0.000 2.070 371 R HA -0.146 4.194 4.340 0.000 0.000 0.233 371 R C 2.234 178.602 176.300 0.113 0.000 1.137 371 R CA 1.683 57.854 56.100 0.118 0.000 0.945 371 R CB -0.552 29.799 30.300 0.084 0.000 0.845 371 R HN 0.387 nan 8.270 nan 0.000 0.430 372 G N 0.145 109.012 108.800 0.112 0.000 2.443 372 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 372 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 372 G C 1.331 176.299 174.900 0.114 0.000 1.131 372 G CA 0.135 45.293 45.100 0.097 0.000 0.775 372 G HN 0.288 nan 8.290 nan 0.000 0.547 373 R N -0.188 120.415 120.500 0.171 0.000 2.310 373 R HA 0.180 4.520 4.340 0.000 0.000 0.202 373 R C 1.684 178.086 176.300 0.170 0.000 0.933 373 R CA 0.512 56.740 56.100 0.212 0.000 1.054 373 R CB 0.225 30.732 30.300 0.346 0.000 0.985 373 R HN 0.374 nan 8.270 nan 0.000 0.489 374 G N 0.372 109.253 108.800 0.135 0.000 2.141 374 G HA2 -0.277 3.683 3.960 0.000 0.000 0.242 374 G HA3 -0.277 3.683 3.960 0.000 0.000 0.242 374 G C 0.448 175.345 174.900 -0.006 0.000 0.982 374 G CA -0.117 45.003 45.100 0.034 0.000 0.662 374 G HN 0.332 nan 8.290 nan 0.000 0.527 375 F N -0.635 119.353 119.950 0.064 0.000 2.664 375 F HA 0.432 4.959 4.527 0.000 0.000 0.296 375 F C 1.442 177.313 175.800 0.119 0.000 1.125 375 F CA 0.078 58.130 58.000 0.086 0.000 1.444 375 F CB 0.298 39.329 39.000 0.052 0.000 1.114 375 F HN 0.217 nan 8.300 nan 0.000 0.576 376 L N 0.114 121.494 121.223 0.261 0.000 2.261 376 L HA 0.152 4.492 4.340 0.000 0.000 0.289 376 L C 0.624 177.604 176.870 0.183 0.000 1.059 376 L CA -0.279 54.686 54.840 0.208 0.000 0.816 376 L CB -0.092 42.055 42.059 0.145 0.000 1.191 376 L HN 0.160 nan 8.230 nan 0.000 0.431 377 F N 4.955 124.978 119.950 0.121 0.000 2.094 377 F HA 0.122 4.649 4.527 0.000 0.000 0.291 377 F C 0.895 176.744 175.800 0.082 0.000 1.109 377 F CA 0.880 58.929 58.000 0.082 0.000 1.221 377 F CB 0.250 39.299 39.000 0.081 0.000 1.014 377 F HN 0.486 nan 8.300 nan 0.000 0.473 378 K N 0.348 120.752 120.400 0.007 0.000 2.587 378 K HA 0.162 4.482 4.320 0.000 0.000 0.276 378 K C -1.658 175.070 176.600 0.212 0.000 0.956 378 K CA -0.755 55.502 56.287 -0.050 0.000 0.857 378 K CB 1.633 33.992 32.500 -0.235 0.000 1.431 378 K HN 0.213 nan 8.250 nan 0.000 0.420 379 E N 1.987 122.265 120.200 0.131 0.000 2.214 379 E HA 0.312 4.662 4.350 0.000 0.000 0.274 379 E C -1.031 175.681 176.600 0.187 0.000 0.977 379 E CA -0.872 55.620 56.400 0.154 0.000 0.827 379 E CB 2.263 32.012 29.700 0.082 0.000 1.130 379 E HN 0.463 nan 8.360 nan 0.000 0.394 380 E N 1.185 121.514 120.200 0.214 0.000 2.224 380 E HA 0.347 4.698 4.350 0.000 0.000 0.265 380 E C -1.470 175.221 176.600 0.151 0.000 0.878 380 E CA -0.447 56.087 56.400 0.223 0.000 0.759 380 E CB 2.051 31.963 29.700 0.353 0.000 1.164 380 E HN 0.407 nan 8.360 nan 0.000 0.414 381 S N 0.000 115.766 115.700 0.110 0.000 2.498 381 S HA 0.000 4.470 4.470 0.000 0.000 0.327 381 S CA 0.000 58.249 58.200 0.083 0.000 1.107 381 S CB 0.000 63.234 63.200 0.057 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517