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 3p7g_1_B DATA FIRST_RESID 196 DATA SEQUENCE SQGWKYFKGN FYYFSLIPKT WYSAEQFcVS RNSHLTSVTS ESEQEFLYKT DATA SEQUENCE AGGLIYWIGL TKAGXEGDWS WVDDTPFNKV QSVRFWIPGE PNNAGNNEHc DATA SEQUENCE GNIKAPSLQA WNDAPcDKTF LFIcKRPYVP 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 196 S HA 0.000 nan 4.470 nan 0.000 0.327 196 S C 0.000 174.744 174.600 0.241 0.000 1.055 196 S CA 0.000 58.294 58.200 0.156 0.000 1.107 196 S CB 0.000 63.308 63.200 0.180 0.000 0.593 197 Q N 1.529 121.471 119.800 0.238 0.000 2.194 197 Q HA 0.685 5.025 4.340 0.000 0.000 0.245 197 Q C 1.241 177.396 176.000 0.259 0.000 0.993 197 Q CA 0.329 56.265 55.803 0.222 0.000 0.930 197 Q CB 1.049 29.866 28.738 0.132 0.000 1.238 197 Q HN 1.797 nan 8.270 nan 0.000 0.486 198 G N -0.490 108.411 108.800 0.168 0.000 2.176 198 G HA2 -0.208 3.752 3.960 0.000 0.000 0.232 198 G HA3 -0.208 3.752 3.960 0.000 0.000 0.232 198 G C -0.804 174.123 174.900 0.045 0.000 0.986 198 G CA -0.255 44.849 45.100 0.007 0.000 0.643 198 G HN 0.413 nan 8.290 nan 0.000 0.522 199 W N 1.629 123.110 121.300 0.301 0.000 2.376 199 W HA 0.708 5.368 4.660 -0.000 0.000 0.312 199 W C 0.370 177.199 176.519 0.516 0.000 1.060 199 W CA -0.826 56.769 57.345 0.417 0.000 1.221 199 W CB 1.145 30.755 29.460 0.250 0.000 1.281 199 W HN -0.048 nan 8.180 nan 0.000 0.456 200 K N 2.938 123.839 120.400 0.835 0.000 2.221 200 K HA 0.336 4.656 4.320 0.000 0.000 0.258 200 K C -1.315 175.747 176.600 0.770 0.000 0.944 200 K CA -1.221 55.497 56.287 0.717 0.000 0.823 200 K CB 2.115 34.965 32.500 0.584 0.000 1.113 200 K HN 0.344 nan 8.250 nan 0.000 0.431 201 Y N 2.855 123.346 120.300 0.320 0.000 2.323 201 Y HA 0.443 4.993 4.550 0.000 0.000 0.331 201 Y C -1.278 174.553 175.900 -0.114 0.000 1.092 201 Y CA -0.905 57.107 58.100 -0.146 0.000 1.150 201 Y CB 0.652 38.853 38.460 -0.432 0.000 1.200 201 Y HN 0.555 nan 8.280 nan 0.000 0.472 202 F N 6.051 125.331 119.950 -1.117 0.000 2.630 202 F HA 0.322 4.849 4.527 -0.000 0.000 0.325 202 F C -0.630 174.605 175.800 -0.942 0.000 1.184 202 F CA -1.296 56.045 58.000 -1.099 0.000 1.011 202 F CB 1.043 39.056 39.000 -1.644 0.000 1.268 202 F HN 0.619 nan 8.300 nan 0.000 0.480 203 K N 5.033 124.584 120.400 -1.415 0.000 3.490 203 K HA -0.190 4.130 4.320 0.000 0.000 0.273 203 K C 0.871 177.136 176.600 -0.559 0.000 0.916 203 K CA 1.081 56.792 56.287 -0.961 0.000 0.718 203 K CB -1.548 30.276 32.500 -1.127 0.000 1.477 203 K HN 1.522 nan 8.250 nan 0.000 0.452 204 G N -0.541 107.944 108.800 -0.526 0.000 2.179 204 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 204 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 204 G C -0.174 174.691 174.900 -0.059 0.000 0.977 204 G CA 0.283 45.335 45.100 -0.081 0.000 0.641 204 G HN 0.484 nan 8.290 nan 0.000 0.533 205 N N -0.718 117.809 118.700 -0.289 0.000 2.262 205 N HA 0.677 5.417 4.740 0.000 0.000 0.295 205 N C -1.258 174.121 175.510 -0.219 0.000 1.161 205 N CA -0.456 52.489 53.050 -0.175 0.000 0.767 205 N CB 1.439 39.757 38.487 -0.282 0.000 1.499 205 N HN -0.012 nan 8.380 nan 0.000 0.476 206 F N 1.111 121.112 119.950 0.086 0.000 2.422 206 F HA 0.442 4.969 4.527 -0.000 0.000 0.333 206 F C -0.257 175.764 175.800 0.369 0.000 1.095 206 F CA -0.334 57.877 58.000 0.352 0.000 1.038 206 F CB 0.882 40.093 39.000 0.353 0.000 1.156 206 F HN 0.308 nan 8.300 nan 0.000 0.483 207 Y N 1.729 122.537 120.300 0.847 0.000 2.376 207 Y HA 0.360 4.910 4.550 0.000 0.000 0.340 207 Y C -1.122 175.016 175.900 0.397 0.000 0.965 207 Y CA -1.125 57.327 58.100 0.586 0.000 1.078 207 Y CB 1.573 40.350 38.460 0.529 0.000 1.193 207 Y HN 0.477 nan 8.280 nan 0.000 0.452 208 Y N 3.948 124.150 120.300 -0.163 0.000 2.334 208 Y HA 0.513 5.063 4.550 0.000 0.000 0.336 208 Y C -1.547 174.114 175.900 -0.399 0.000 0.960 208 Y CA -1.544 56.201 58.100 -0.591 0.000 1.164 208 Y CB 0.455 38.052 38.460 -1.438 0.000 1.155 208 Y HN 0.528 nan 8.280 nan 0.000 0.478 209 F N 5.219 124.778 119.950 -0.652 0.000 2.390 209 F HA 0.262 4.789 4.527 0.001 0.000 0.361 209 F C 0.837 176.185 175.800 -0.753 0.000 1.124 209 F CA -0.628 57.010 58.000 -0.604 0.000 1.149 209 F CB 0.853 39.508 39.000 -0.575 0.000 1.160 209 F HN 0.551 nan 8.300 nan 0.000 0.501 210 S N 3.882 119.227 115.700 -0.592 0.000 2.589 210 S HA 0.256 4.726 4.470 0.000 0.000 0.265 210 S C 0.733 175.097 174.600 -0.393 0.000 1.342 210 S CA -0.636 57.102 58.200 -0.770 0.000 1.005 210 S CB 0.914 63.207 63.200 -1.511 0.000 0.909 210 S HN 0.717 nan 8.310 nan 0.000 0.555 211 L N 0.368 121.399 121.223 -0.319 0.000 2.513 211 L HA 0.418 4.758 4.340 0.000 0.000 0.222 211 L C 0.100 176.890 176.870 -0.132 0.000 1.096 211 L CA 0.287 55.022 54.840 -0.175 0.000 0.857 211 L CB -0.109 41.880 42.059 -0.117 0.000 1.026 211 L HN 0.588 nan 8.230 nan 0.000 0.469 212 I N 1.559 122.043 120.570 -0.144 0.000 2.404 212 I HA 0.303 4.473 4.170 0.000 0.000 0.293 212 I C -2.314 173.825 176.117 0.037 0.000 0.992 212 I CA -2.003 59.273 61.300 -0.040 0.000 1.149 212 I CB 2.373 40.373 38.000 0.001 0.000 1.315 212 I HN -0.235 nan 8.210 nan 0.000 0.446 213 P HA 0.347 nan 4.420 nan 0.000 0.284 213 P C -1.377 176.055 177.300 0.219 0.000 1.253 213 P CA -0.505 62.687 63.100 0.153 0.000 0.800 213 P CB 1.371 33.087 31.700 0.027 0.000 0.961 214 K N 0.203 120.810 120.400 0.346 0.000 2.509 214 K HA 0.413 4.733 4.320 0.000 0.000 0.266 214 K C 0.154 176.996 176.600 0.403 0.000 0.987 214 K CA -0.712 55.730 56.287 0.258 0.000 0.868 214 K CB 1.678 34.227 32.500 0.081 0.000 1.421 214 K HN 0.451 nan 8.250 nan 0.000 0.444 215 T N -2.295 112.431 114.554 0.287 0.000 2.734 215 T HA -0.040 4.310 4.350 0.000 0.000 0.314 215 T C 0.993 175.764 174.700 0.117 0.000 1.057 215 T CA -0.197 62.122 62.100 0.366 0.000 1.047 215 T CB 0.444 69.453 68.868 0.234 0.000 0.991 215 T HN 0.802 nan 8.240 nan 0.000 0.540 216 W N 0.570 121.607 121.300 -0.439 0.000 2.335 216 W HA -0.174 4.486 4.660 -0.000 0.000 0.311 216 W C 2.161 178.445 176.519 -0.392 0.000 1.213 216 W CA 1.278 58.007 57.345 -1.027 0.000 1.274 216 W CB -0.525 28.176 29.460 -1.265 0.000 1.148 216 W HN 0.825 nan 8.180 nan 0.000 0.498 217 Y N 0.722 121.036 120.300 0.023 0.000 2.314 217 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 217 Y C 2.571 178.363 175.900 -0.180 0.000 1.129 217 Y CA 2.136 60.207 58.100 -0.048 0.000 1.201 217 Y CB -0.737 37.816 38.460 0.156 0.000 0.999 217 Y HN -0.160 nan 8.280 nan 0.000 0.541 218 S N 0.017 115.604 115.700 -0.189 0.000 2.402 218 S HA -0.137 4.333 4.470 0.000 0.000 0.229 218 S C 2.255 176.594 174.600 -0.435 0.000 1.021 218 S CA 0.822 58.871 58.200 -0.252 0.000 0.974 218 S CB -0.600 62.563 63.200 -0.061 0.000 0.800 218 S HN 0.606 nan 8.310 nan 0.000 0.484 219 A N 1.650 124.122 122.820 -0.580 0.000 1.877 219 A HA -0.154 4.167 4.320 0.000 0.000 0.216 219 A C 2.031 179.113 177.584 -0.836 0.000 1.186 219 A CA 1.938 53.330 52.037 -1.075 0.000 0.620 219 A CB -0.707 17.730 19.000 -0.939 0.000 0.822 219 A HN 0.459 nan 8.150 nan 0.000 0.443 220 E N -0.078 119.635 120.200 -0.813 0.000 2.085 220 E HA -0.215 4.135 4.350 0.000 0.000 0.194 220 E C 2.129 178.429 176.600 -0.501 0.000 0.994 220 E CA 1.729 57.734 56.400 -0.658 0.000 0.801 220 E CB -0.308 28.896 29.700 -0.827 0.000 0.743 220 E HN 0.563 nan 8.360 nan 0.000 0.453 221 Q N -0.595 118.836 119.800 -0.616 0.000 2.096 221 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 221 Q C 2.216 178.067 176.000 -0.248 0.000 0.982 221 Q CA 1.624 57.170 55.803 -0.429 0.000 0.850 221 Q CB -0.571 27.913 28.738 -0.424 0.000 0.901 221 Q HN 0.440 nan 8.270 nan 0.000 0.422 222 F N 0.665 120.393 119.950 -0.370 0.000 2.102 222 F HA -0.254 4.273 4.527 0.000 0.000 0.298 222 F C 2.420 178.116 175.800 -0.173 0.000 1.105 222 F CA 1.330 59.190 58.000 -0.234 0.000 1.239 222 F CB -0.275 38.578 39.000 -0.244 0.000 0.991 222 F HN 0.064 nan 8.300 nan 0.000 0.474 223 c N -0.366 118.255 118.600 0.034 0.000 2.413 223 c HA -0.173 4.397 4.570 0.000 0.000 0.276 223 c C 2.812 176.807 174.090 -0.159 0.000 1.248 223 c CA 1.065 57.411 56.329 0.028 0.000 1.742 223 c CB -1.305 41.229 42.510 0.041 0.000 2.017 223 c HN 0.424 nan 8.230 nan 0.000 0.481 224 V N 1.963 121.734 119.914 -0.238 0.000 2.407 224 V HA -0.200 3.920 4.120 0.000 0.000 0.248 224 V C 2.651 178.601 176.094 -0.239 0.000 1.055 224 V CA 2.451 64.587 62.300 -0.274 0.000 1.049 224 V CB -0.933 30.753 31.823 -0.228 0.000 0.662 224 V HN 0.786 nan 8.190 nan 0.000 0.455 225 S N 0.221 115.757 115.700 -0.272 0.000 2.469 225 S HA -0.159 4.311 4.470 0.000 0.000 0.238 225 S C 1.588 176.008 174.600 -0.300 0.000 0.998 225 S CA 0.910 58.936 58.200 -0.290 0.000 0.957 225 S CB -0.210 62.770 63.200 -0.367 0.000 0.764 225 S HN 0.483 nan 8.310 nan 0.000 0.514 226 R N 1.301 121.624 120.500 -0.295 0.000 2.633 226 R HA 0.335 4.675 4.340 0.000 0.000 0.348 226 R C 0.125 176.330 176.300 -0.158 0.000 1.100 226 R CA 0.030 56.012 56.100 -0.197 0.000 1.068 226 R CB -1.451 28.804 30.300 -0.076 0.000 1.351 226 R HN 0.512 nan 8.270 nan 0.000 0.575 227 N N 0.726 119.316 118.700 -0.182 0.000 2.756 227 N HA -0.199 4.541 4.740 0.000 0.000 0.248 227 N C -1.105 174.299 175.510 -0.176 0.000 1.062 227 N CA 0.934 53.875 53.050 -0.181 0.000 0.696 227 N CB -0.850 37.534 38.487 -0.170 0.000 0.946 227 N HN 0.470 nan 8.380 nan 0.000 0.548 228 S N -1.706 113.876 115.700 -0.197 0.000 2.752 228 S HA 0.708 5.178 4.470 0.000 0.000 0.284 228 S C -1.047 173.360 174.600 -0.321 0.000 1.189 228 S CA -0.944 57.184 58.200 -0.120 0.000 0.835 228 S CB 2.381 65.680 63.200 0.165 0.000 1.192 228 S HN 0.222 nan 8.310 nan 0.000 0.506 229 H N -0.575 118.535 119.070 0.067 0.000 2.946 229 H HA 0.485 5.041 4.556 0.000 0.000 0.365 229 H C -0.709 174.649 175.328 0.051 0.000 1.197 229 H CA -0.707 55.359 56.048 0.031 0.000 1.131 229 H CB 1.333 31.121 29.762 0.043 0.000 1.849 229 H HN 0.565 nan 8.280 nan 0.000 0.555 230 L N 1.305 122.608 121.223 0.133 0.000 2.559 230 L HA -0.044 4.296 4.340 0.000 0.000 0.282 230 L C 1.236 178.213 176.870 0.178 0.000 1.232 230 L CA 0.591 55.497 54.840 0.111 0.000 0.885 230 L CB 0.207 42.242 42.059 -0.041 0.000 1.131 230 L HN 0.499 nan 8.230 nan 0.000 0.498 231 T N 2.340 116.989 114.554 0.159 0.000 2.930 231 T HA 0.153 4.503 4.350 0.000 0.000 0.306 231 T C 0.451 175.159 174.700 0.014 0.000 1.045 231 T CA -0.650 61.514 62.100 0.107 0.000 1.134 231 T CB 0.404 69.373 68.868 0.168 0.000 0.961 231 T HN 0.758 nan 8.240 nan 0.000 0.545 232 S N 3.112 118.675 115.700 -0.228 0.000 2.645 232 S HA 0.642 5.112 4.470 0.000 0.000 0.266 232 S C -0.534 173.600 174.600 -0.776 0.000 1.258 232 S CA -0.825 56.775 58.200 -1.000 0.000 0.990 232 S CB 1.180 63.751 63.200 -1.049 0.000 0.967 232 S HN 0.574 nan 8.310 nan 0.000 0.556 233 V N 1.350 120.625 119.914 -1.066 0.000 2.488 233 V HA 0.522 4.642 4.120 0.000 0.000 0.293 233 V C 0.308 176.366 176.094 -0.060 0.000 1.027 233 V CA -0.171 61.979 62.300 -0.251 0.000 0.862 233 V CB 1.315 33.208 31.823 0.116 0.000 1.008 233 V HN 1.196 nan 8.190 nan 0.000 0.428 234 T N -1.017 113.534 114.554 -0.005 0.000 3.275 234 T HA 0.414 4.764 4.350 0.000 0.000 0.298 234 T C 0.126 174.934 174.700 0.180 0.000 0.988 234 T CA 0.293 62.462 62.100 0.115 0.000 0.936 234 T CB 0.206 69.081 68.868 0.011 0.000 1.159 234 T HN 0.923 nan 8.240 nan 0.000 0.519 235 S N -0.692 115.127 115.700 0.197 0.000 2.567 235 S HA 0.456 4.926 4.470 0.000 0.000 0.270 235 S C 0.305 175.060 174.600 0.258 0.000 1.152 235 S CA -0.890 57.456 58.200 0.242 0.000 0.835 235 S CB 1.543 64.842 63.200 0.164 0.000 1.115 235 S HN 0.038 nan 8.310 nan 0.000 0.459 236 E N 1.264 121.662 120.200 0.331 0.000 2.085 236 E HA -0.160 4.191 4.350 0.000 0.000 0.194 236 E C 2.111 178.787 176.600 0.127 0.000 0.994 236 E CA 1.771 58.341 56.400 0.284 0.000 0.801 236 E CB -0.227 29.618 29.700 0.241 0.000 0.743 236 E HN 0.796 nan 8.360 nan 0.000 0.453 237 S N 0.745 116.533 115.700 0.145 0.000 2.399 237 S HA -0.221 4.249 4.470 0.000 0.000 0.231 237 S C 1.993 176.621 174.600 0.048 0.000 1.022 237 S CA 1.348 59.645 58.200 0.160 0.000 0.983 237 S CB -0.149 63.222 63.200 0.284 0.000 0.803 237 S HN 0.264 nan 8.310 nan 0.000 0.480 238 E N 0.981 121.224 120.200 0.072 0.000 2.047 238 E HA -0.234 4.116 4.350 0.000 0.000 0.191 238 E C 2.309 178.772 176.600 -0.229 0.000 0.987 238 E CA 1.202 57.525 56.400 -0.128 0.000 0.799 238 E CB -0.258 29.500 29.700 0.096 0.000 0.752 238 E HN 0.624 nan 8.360 nan 0.000 0.449 239 Q N 1.165 120.828 119.800 -0.228 0.000 2.096 239 Q HA -0.248 4.093 4.340 0.000 0.000 0.204 239 Q C 1.904 177.823 176.000 -0.136 0.000 0.982 239 Q CA 2.250 57.892 55.803 -0.267 0.000 0.850 239 Q CB -0.156 28.191 28.738 -0.652 0.000 0.901 239 Q HN 0.380 nan 8.270 nan 0.000 0.422 240 E N -1.070 119.039 120.200 -0.151 0.000 2.051 240 E HA -0.213 4.137 4.350 0.000 0.000 0.192 240 E C 1.774 178.032 176.600 -0.570 0.000 0.991 240 E CA 1.139 57.338 56.400 -0.336 0.000 0.799 240 E CB -0.398 29.211 29.700 -0.152 0.000 0.748 240 E HN 0.494 nan 8.360 nan 0.000 0.449 241 F N 1.495 121.059 119.950 -0.643 0.000 2.091 241 F HA -0.235 4.292 4.527 0.000 0.000 0.299 241 F C 1.858 177.318 175.800 -0.567 0.000 1.103 241 F CA 1.641 59.185 58.000 -0.760 0.000 1.228 241 F CB -0.238 37.900 39.000 -1.436 0.000 0.984 241 F HN 0.020 nan 8.300 nan 0.000 0.477 242 L N -0.617 120.259 121.223 -0.577 0.000 2.027 242 L HA -0.216 4.124 4.340 0.000 0.000 0.206 242 L C 2.606 179.325 176.870 -0.252 0.000 1.074 242 L CA 1.699 56.307 54.840 -0.386 0.000 0.745 242 L CB -1.284 40.683 42.059 -0.154 0.000 0.898 242 L HN 0.435 nan 8.230 nan 0.000 0.433 243 Y N 0.122 120.303 120.300 -0.198 0.000 2.314 243 Y HA -0.062 4.488 4.550 0.000 0.000 0.293 243 Y C 2.241 178.036 175.900 -0.176 0.000 1.129 243 Y CA 0.585 58.612 58.100 -0.122 0.000 1.201 243 Y CB -0.724 37.691 38.460 -0.075 0.000 0.999 243 Y HN -0.065 nan 8.280 nan 0.000 0.541 244 K N 0.166 120.108 120.400 -0.764 0.000 2.057 244 K HA -0.085 4.235 4.320 0.000 0.000 0.206 244 K C 1.975 178.299 176.600 -0.460 0.000 1.050 244 K CA 1.898 57.845 56.287 -0.567 0.000 0.935 244 K CB -0.326 31.795 32.500 -0.632 0.000 0.715 244 K HN 0.348 nan 8.250 nan 0.000 0.439 245 T N 1.082 115.228 114.554 -0.681 0.000 2.821 245 T HA -0.082 4.268 4.350 0.000 0.000 0.267 245 T C 1.976 176.240 174.700 -0.727 0.000 1.046 245 T CA 1.131 62.703 62.100 -0.881 0.000 1.139 245 T CB -0.181 67.767 68.868 -1.534 0.000 0.871 245 T HN 0.292 nan 8.240 nan 0.000 0.454 246 A N 0.998 123.579 122.820 -0.398 0.000 1.978 246 A HA 0.263 4.584 4.320 0.000 0.000 0.220 246 A C 2.135 179.753 177.584 0.056 0.000 1.170 246 A CA 1.470 53.492 52.037 -0.025 0.000 0.636 246 A CB -1.329 17.805 19.000 0.224 0.000 0.810 246 A HN 0.865 nan 8.150 nan 0.000 0.448 247 G N -2.380 106.396 108.800 -0.039 0.000 2.305 247 G HA2 0.126 4.086 3.960 0.000 0.000 0.287 247 G HA3 0.126 4.086 3.960 0.000 0.000 0.287 247 G C 1.507 176.422 174.900 0.026 0.000 1.036 247 G CA 1.074 46.157 45.100 -0.027 0.000 0.887 247 G HN 2.147 nan 8.290 nan 0.000 0.505 248 G N -2.063 106.777 108.800 0.067 0.000 2.217 248 G HA2 -0.211 3.749 3.960 0.000 0.000 0.246 248 G HA3 -0.211 3.749 3.960 0.000 0.000 0.246 248 G C 0.536 175.459 174.900 0.039 0.000 0.990 248 G CA 0.454 45.582 45.100 0.047 0.000 0.627 248 G HN 1.293 nan 8.290 nan 0.000 0.522 249 L N 1.082 122.344 121.223 0.065 0.000 2.436 249 L HA 0.561 4.902 4.340 0.000 0.000 0.265 249 L C 0.941 177.776 176.870 -0.058 0.000 1.168 249 L CA -0.673 54.143 54.840 -0.041 0.000 0.815 249 L CB 0.927 42.903 42.059 -0.140 0.000 1.109 249 L HN 0.087 nan 8.230 nan 0.000 0.462 250 I N 1.746 122.187 120.570 -0.215 0.000 2.353 250 I HA 0.273 4.443 4.170 0.000 0.000 0.293 250 I C -1.051 174.829 176.117 -0.395 0.000 0.992 250 I CA -0.357 60.823 61.300 -0.201 0.000 1.268 250 I CB 0.819 38.703 38.000 -0.193 0.000 1.387 250 I HN 0.370 nan 8.210 nan 0.000 0.478 251 Y N 3.620 123.843 120.300 -0.129 0.000 2.406 251 Y HA 0.287 4.837 4.550 0.000 0.000 0.340 251 Y C -0.520 175.370 175.900 -0.016 0.000 0.975 251 Y CA -0.733 57.339 58.100 -0.047 0.000 1.056 251 Y CB 1.398 39.854 38.460 -0.007 0.000 1.210 251 Y HN 0.495 nan 8.280 nan 0.000 0.448 252 W N 5.773 127.208 121.300 0.225 0.000 2.257 252 W HA 0.312 4.972 4.660 0.001 0.000 0.337 252 W C 0.319 176.960 176.519 0.203 0.000 1.321 252 W CA -0.240 57.244 57.345 0.231 0.000 1.267 252 W CB 0.336 29.975 29.460 0.298 0.000 1.187 252 W HN 0.376 nan 8.180 nan 0.000 0.565 253 I N -0.249 120.622 120.570 0.501 0.000 3.436 253 I HA 0.730 4.900 4.170 0.000 0.000 0.296 253 I C 1.214 177.625 176.117 0.490 0.000 1.143 253 I CA -1.214 60.294 61.300 0.346 0.000 1.009 253 I CB 1.109 39.215 38.000 0.177 0.000 1.301 253 I HN 0.488 nan 8.210 nan 0.000 0.503 254 G N 1.491 110.590 108.800 0.497 0.000 3.094 254 G HA2 0.140 4.100 3.960 0.000 0.000 0.208 254 G HA3 0.140 4.100 3.960 0.000 0.000 0.208 254 G C 0.144 175.491 174.900 0.745 0.000 1.189 254 G CA 0.009 45.501 45.100 0.653 0.000 0.856 254 G HN 0.342 nan 8.290 nan 0.000 0.510 255 L N 1.242 122.723 121.223 0.430 0.000 2.313 255 L HA 0.637 4.977 4.340 0.000 0.000 0.282 255 L C 0.036 176.944 176.870 0.063 0.000 1.092 255 L CA 0.182 54.980 54.840 -0.070 0.000 0.831 255 L CB 1.490 43.246 42.059 -0.506 0.000 1.159 255 L HN -0.047 nan 8.230 nan 0.000 0.442 256 T N 4.146 118.709 114.554 0.014 0.000 2.932 256 T HA 0.400 4.751 4.350 0.000 0.000 0.318 256 T C -0.779 173.718 174.700 -0.338 0.000 1.265 256 T CA -0.826 61.110 62.100 -0.274 0.000 1.036 256 T CB 0.951 69.308 68.868 -0.851 0.000 1.209 256 T HN 0.585 nan 8.240 nan 0.000 0.484 257 K N 1.729 121.751 120.400 -0.630 0.000 2.295 257 K HA 0.712 5.032 4.320 0.000 0.000 0.270 257 K C -0.230 176.098 176.600 -0.453 0.000 1.011 257 K CA -0.480 55.370 56.287 -0.728 0.000 0.953 257 K CB 1.083 33.066 32.500 -0.863 0.000 0.956 257 K HN 0.674 nan 8.250 nan 0.000 0.477 258 A N 1.086 123.680 122.820 -0.376 0.000 2.583 258 A HA 0.806 5.126 4.320 0.000 0.000 0.289 258 A C -0.337 177.118 177.584 -0.216 0.000 1.151 258 A CA -0.178 51.711 52.037 -0.247 0.000 0.695 258 A CB 1.203 20.107 19.000 -0.160 0.000 1.290 258 A HN 0.829 nan 8.150 nan 0.000 0.419 262 G N 2.250 110.889 108.800 -0.268 0.000 2.221 262 G HA2 -0.239 3.721 3.960 0.000 0.000 0.265 262 G HA3 -0.239 3.721 3.960 0.000 0.000 0.265 262 G C -0.363 174.245 174.900 -0.486 0.000 1.041 262 G CA 0.493 45.350 45.100 -0.404 0.000 0.807 262 G HN 0.264 nan 8.290 nan 0.000 0.502 263 D N -0.633 119.557 120.400 -0.349 0.000 2.423 263 D HA 0.205 4.845 4.640 0.000 0.000 0.238 263 D C 1.014 177.004 176.300 -0.516 0.000 1.142 263 D CA 0.145 53.943 54.000 -0.338 0.000 0.884 263 D CB 0.448 41.160 40.800 -0.146 0.000 1.199 263 D HN 0.365 nan 8.370 nan 0.000 0.438 264 W N 1.101 122.114 121.300 -0.478 0.000 2.170 264 W HA 0.158 4.819 4.660 0.001 0.000 0.342 264 W C 1.075 177.034 176.519 -0.934 0.000 1.294 264 W CA -0.060 56.805 57.345 -0.799 0.000 1.246 264 W CB 0.423 29.215 29.460 -1.112 0.000 1.156 264 W HN 0.215 nan 8.180 nan 0.000 0.572 265 S N 1.336 116.765 115.700 -0.452 0.000 2.651 265 S HA 0.631 5.101 4.470 0.000 0.000 0.279 265 S C -1.649 172.820 174.600 -0.218 0.000 1.148 265 S CA -1.307 56.749 58.200 -0.240 0.000 0.837 265 S CB 1.117 64.272 63.200 -0.076 0.000 1.138 265 S HN 0.465 nan 8.310 nan 0.000 0.478 266 W N 0.790 122.231 121.300 0.234 0.000 2.429 266 W HA 0.560 5.220 4.660 -0.000 0.000 0.314 266 W C 1.276 177.891 176.519 0.160 0.000 1.062 266 W CA -0.915 56.561 57.345 0.217 0.000 1.211 266 W CB 1.811 31.401 29.460 0.216 0.000 1.305 266 W HN 0.614 nan 8.180 nan 0.000 0.476 267 V N 3.139 123.337 119.914 0.473 0.000 2.720 267 V HA -0.259 3.861 4.120 0.000 0.000 0.256 267 V C 1.568 177.673 176.094 0.019 0.000 1.082 267 V CA 2.530 65.013 62.300 0.306 0.000 1.101 267 V CB -0.411 31.683 31.823 0.452 0.000 0.693 267 V HN 0.702 nan 8.190 nan 0.000 0.479 268 D N -1.813 118.586 120.400 -0.001 0.000 2.336 268 D HA -0.013 4.627 4.640 0.000 0.000 0.229 268 D C 0.710 176.960 176.300 -0.083 0.000 1.061 268 D CA 0.656 54.479 54.000 -0.295 0.000 0.875 268 D CB -0.217 40.516 40.800 -0.112 0.000 0.904 268 D HN 0.516 nan 8.370 nan 0.000 0.525 269 D N -1.214 119.230 120.400 0.073 0.000 3.006 269 D HA -0.146 4.494 4.640 0.000 0.000 0.205 269 D C -0.536 175.865 176.300 0.168 0.000 1.075 269 D CA 1.015 55.085 54.000 0.116 0.000 1.000 269 D CB -2.167 38.665 40.800 0.053 0.000 1.097 269 D HN 0.284 nan 8.370 nan 0.000 0.426 270 T N 2.311 116.985 114.554 0.199 0.000 2.908 270 T HA 0.230 4.580 4.350 0.000 0.000 0.301 270 T C -2.184 172.750 174.700 0.389 0.000 1.019 270 T CA -0.365 61.868 62.100 0.221 0.000 1.152 270 T CB 0.931 69.853 68.868 0.090 0.000 0.966 270 T HN -0.058 nan 8.240 nan 0.000 0.540 271 P HA 0.124 nan 4.420 nan 0.000 0.268 271 P C -0.527 177.039 177.300 0.444 0.000 1.204 271 P CA -0.352 62.934 63.100 0.311 0.000 0.768 271 P CB 0.249 32.070 31.700 0.202 0.000 0.842 272 F N 3.772 123.897 119.950 0.293 0.000 2.467 272 F HA 0.219 4.746 4.527 -0.000 0.000 0.362 272 F C 0.708 176.670 175.800 0.271 0.000 1.090 272 F CA -0.220 57.957 58.000 0.296 0.000 1.202 272 F CB 0.292 39.346 39.000 0.089 0.000 1.113 272 F HN 0.181 nan 8.300 nan 0.000 0.541 273 N N 6.513 125.027 118.700 -0.310 0.000 2.589 273 N HA 0.070 4.810 4.740 0.000 0.000 0.232 273 N C 0.842 176.141 175.510 -0.352 0.000 1.015 273 N CA -0.041 52.907 53.050 -0.170 0.000 0.931 273 N CB 0.814 39.281 38.487 -0.034 0.000 1.150 273 N HN 0.849 nan 8.380 nan 0.000 0.512 274 K N 2.301 122.662 120.400 -0.065 0.000 2.057 274 K HA -0.078 4.242 4.320 0.000 0.000 0.207 274 K C 1.228 177.879 176.600 0.084 0.000 1.049 274 K CA 1.175 57.559 56.287 0.162 0.000 0.931 274 K CB 0.256 32.979 32.500 0.372 0.000 0.714 274 K HN 0.290 nan 8.250 nan 0.000 0.440 275 V N 1.530 121.469 119.914 0.041 0.000 2.287 275 V HA -0.249 3.871 4.120 0.000 0.000 0.248 275 V C 2.274 178.338 176.094 -0.051 0.000 1.053 275 V CA 1.711 64.019 62.300 0.013 0.000 1.027 275 V CB -0.391 31.438 31.823 0.011 0.000 0.646 275 V HN 0.418 nan 8.190 nan 0.000 0.447 276 Q N 0.000 119.753 119.800 -0.078 0.000 2.435 276 Q HA -0.004 4.336 4.340 0.000 0.000 0.207 276 Q C 2.287 178.111 176.000 -0.294 0.000 0.956 276 Q CA 1.284 56.999 55.803 -0.146 0.000 0.917 276 Q CB -0.002 28.703 28.738 -0.055 0.000 0.997 276 Q HN 0.828 nan 8.270 nan 0.000 0.497 277 S N -1.613 113.983 115.700 -0.174 0.000 2.511 277 S HA 0.052 4.522 4.470 0.000 0.000 0.214 277 S C 1.876 176.397 174.600 -0.132 0.000 0.997 277 S CA -0.023 58.096 58.200 -0.134 0.000 0.908 277 S CB -0.014 63.319 63.200 0.222 0.000 0.803 277 S HN 0.019 nan 8.310 nan 0.000 0.504 278 V N 3.967 123.871 119.914 -0.016 0.000 2.380 278 V HA -0.272 3.848 4.120 0.000 0.000 0.251 278 V C 2.889 178.940 176.094 -0.071 0.000 1.063 278 V CA 2.354 64.709 62.300 0.091 0.000 1.055 278 V CB -0.985 30.857 31.823 0.032 0.000 0.657 278 V HN 0.743 nan 8.190 nan 0.000 0.455 279 R N -0.826 119.447 120.500 -0.379 0.000 2.285 279 R HA -0.083 4.257 4.340 0.000 0.000 0.213 279 R C 1.659 177.712 176.300 -0.411 0.000 1.068 279 R CA 1.506 57.346 56.100 -0.434 0.000 1.004 279 R CB -0.383 29.561 30.300 -0.592 0.000 0.873 279 R HN 0.423 nan 8.270 nan 0.000 0.467 280 F N -0.657 118.966 119.950 -0.545 0.000 2.721 280 F HA 0.313 4.840 4.527 -0.000 0.000 0.301 280 F C 0.128 175.284 175.800 -1.073 0.000 1.096 280 F CA -1.556 55.802 58.000 -1.070 0.000 1.308 280 F CB -0.170 37.655 39.000 -1.959 0.000 1.086 280 F HN -0.065 nan 8.300 nan 0.000 0.587 281 W N 1.055 122.167 121.300 -0.314 0.000 2.316 281 W HA 0.451 5.111 4.660 -0.000 0.000 0.321 281 W C 0.370 176.853 176.519 -0.061 0.000 1.203 281 W CA -0.757 56.544 57.345 -0.074 0.000 1.214 281 W CB 0.375 29.842 29.460 0.011 0.000 1.169 281 W HN -0.292 nan 8.180 nan 0.000 0.561 282 I N 5.007 125.738 120.570 0.269 0.000 2.815 282 I HA -0.084 4.086 4.170 0.000 0.000 0.291 282 I C -1.640 174.557 176.117 0.133 0.000 1.209 282 I CA -1.401 59.986 61.300 0.145 0.000 1.431 282 I CB 0.037 38.122 38.000 0.141 0.000 1.351 282 I HN 0.005 nan 8.210 nan 0.000 0.585 283 P HA 0.010 nan 4.420 nan 0.000 0.264 283 P C 0.711 178.034 177.300 0.039 0.000 1.193 283 P CA 0.763 63.890 63.100 0.044 0.000 0.763 283 P CB 0.557 32.270 31.700 0.020 0.000 0.810 284 G N 1.516 110.327 108.800 0.018 0.000 2.217 284 G HA2 -0.180 3.780 3.960 0.000 0.000 0.246 284 G HA3 -0.180 3.780 3.960 0.000 0.000 0.246 284 G C 0.046 174.936 174.900 -0.017 0.000 0.990 284 G CA -0.257 44.844 45.100 0.001 0.000 0.627 284 G HN 0.528 nan 8.290 nan 0.000 0.522 285 E N 1.477 121.676 120.200 -0.002 0.000 2.222 285 E HA 0.510 4.860 4.350 0.000 0.000 0.272 285 E C -2.473 173.870 176.600 -0.429 0.000 0.982 285 E CA -1.923 54.435 56.400 -0.070 0.000 0.842 285 E CB 1.783 31.594 29.700 0.184 0.000 1.144 285 E HN 0.259 nan 8.360 nan 0.000 0.397 286 P HA 0.115 nan 4.420 nan 0.000 0.280 286 P C 0.034 177.227 177.300 -0.178 0.000 1.244 286 P CA -0.222 62.572 63.100 -0.509 0.000 0.784 286 P CB 0.649 31.916 31.700 -0.721 0.000 0.913 287 N N 1.739 120.412 118.700 -0.044 0.000 2.184 287 N HA -0.060 4.680 4.740 0.000 0.000 0.206 287 N C 0.325 175.848 175.510 0.021 0.000 1.151 287 N CA -0.243 52.800 53.050 -0.012 0.000 0.878 287 N CB -0.937 37.551 38.487 0.003 0.000 1.014 287 N HN 0.231 nan 8.380 nan 0.000 0.512 288 N N 0.750 119.484 118.700 0.057 0.000 2.686 288 N HA -0.210 4.530 4.740 0.000 0.000 0.261 288 N C -0.612 174.920 175.510 0.035 0.000 1.001 288 N CA 0.729 53.818 53.050 0.066 0.000 0.764 288 N CB -1.443 37.082 38.487 0.063 0.000 0.898 288 N HN 0.615 nan 8.380 nan 0.000 0.544 289 A N 0.484 123.327 122.820 0.038 0.000 2.546 289 A HA 0.480 4.800 4.320 0.000 0.000 0.243 289 A C 1.767 179.359 177.584 0.012 0.000 1.063 289 A CA 0.749 52.803 52.037 0.027 0.000 0.757 289 A CB -0.341 18.682 19.000 0.039 0.000 0.991 289 A HN 1.622 nan 8.150 nan 0.000 0.503 290 G N 2.345 111.151 108.800 0.011 0.000 2.187 290 G HA2 -0.310 3.650 3.960 0.000 0.000 0.261 290 G HA3 -0.310 3.650 3.960 0.000 0.000 0.261 290 G C 0.417 175.318 174.900 0.000 0.000 1.000 290 G CA 0.605 45.708 45.100 0.005 0.000 0.718 290 G HN 1.539 nan 8.290 nan 0.000 0.519 291 N N -1.248 117.457 118.700 0.009 0.000 2.708 291 N HA -0.197 4.543 4.740 0.000 0.000 0.249 291 N C 0.410 175.927 175.510 0.012 0.000 1.097 291 N CA 1.675 54.746 53.050 0.035 0.000 0.710 291 N CB -1.085 37.426 38.487 0.039 0.000 1.032 291 N HN 0.809 nan 8.380 nan 0.000 0.551 292 N N 0.255 118.867 118.700 -0.147 0.000 2.301 292 N HA 0.071 4.811 4.740 0.000 0.000 0.247 292 N C -1.277 173.858 175.510 -0.626 0.000 1.347 292 N CA -0.017 52.775 53.050 -0.429 0.000 0.844 292 N CB 0.615 39.006 38.487 -0.160 0.000 1.332 292 N HN 0.195 nan 8.380 nan 0.000 0.494 293 E N 0.527 120.450 120.200 -0.461 0.000 2.167 293 E HA 0.181 4.531 4.350 0.000 0.000 0.247 293 E C -0.433 176.169 176.600 0.003 0.000 0.961 293 E CA -0.324 55.991 56.400 -0.141 0.000 0.797 293 E CB 0.377 30.131 29.700 0.090 0.000 1.182 293 E HN 0.351 nan 8.360 nan 0.000 0.437 294 H N -0.048 119.053 119.070 0.051 0.000 2.592 294 H HA 0.242 4.798 4.556 0.001 0.000 0.279 294 H C -0.000 175.224 175.328 -0.172 0.000 1.089 294 H CA -0.419 55.530 56.048 -0.165 0.000 1.150 294 H CB 0.205 29.810 29.762 -0.261 0.000 1.575 294 H HN 0.282 nan 8.280 nan 0.000 0.547 295 c N -0.085 118.611 118.600 0.161 0.000 2.971 295 c HA 0.832 5.402 4.570 0.000 0.000 0.310 295 c C 0.895 175.246 174.090 0.435 0.000 1.285 295 c CA -0.732 55.583 56.329 -0.023 0.000 1.593 295 c CB 1.957 44.070 42.510 -0.662 0.000 2.076 295 c HN 0.597 nan 8.230 nan 0.000 0.472 296 G N 1.491 110.492 108.800 0.335 0.000 2.524 296 G HA2 0.682 4.642 3.960 0.000 0.000 0.310 296 G HA3 0.682 4.642 3.960 0.000 0.000 0.310 296 G C -1.350 173.768 174.900 0.365 0.000 1.279 296 G CA -0.369 44.856 45.100 0.208 0.000 0.974 296 G HN 0.895 nan 8.290 nan 0.000 0.484 297 N N -0.201 118.578 118.700 0.133 0.000 2.380 297 N HA 0.546 5.286 4.740 0.000 0.000 0.290 297 N C -1.033 174.465 175.510 -0.020 0.000 1.236 297 N CA -1.037 52.020 53.050 0.011 0.000 0.780 297 N CB 1.636 39.834 38.487 -0.481 0.000 1.438 297 N HN 0.348 nan 8.380 nan 0.000 0.491 298 I N 0.699 121.299 120.570 0.050 0.000 2.312 298 I HA 0.188 4.358 4.170 0.000 0.000 0.291 298 I C 1.172 177.336 176.117 0.077 0.000 1.031 298 I CA -0.193 61.201 61.300 0.157 0.000 1.293 298 I CB 1.105 39.228 38.000 0.205 0.000 1.403 298 I HN 0.773 nan 8.210 nan 0.000 0.484 299 K N 5.415 125.853 120.400 0.063 0.000 2.353 299 K HA 0.364 4.685 4.320 0.000 0.000 0.206 299 K C 0.567 177.181 176.600 0.023 0.000 1.191 299 K CA 0.072 56.361 56.287 0.003 0.000 0.897 299 K CB 0.556 33.044 32.500 -0.021 0.000 1.283 299 K HN 0.617 nan 8.250 nan 0.000 0.477 300 A N 2.354 125.183 122.820 0.015 0.000 2.295 300 A HA 0.427 4.747 4.320 0.000 0.000 0.318 300 A C -2.440 175.089 177.584 -0.092 0.000 1.134 300 A CA -1.591 50.427 52.037 -0.032 0.000 0.827 300 A CB 0.466 19.438 19.000 -0.046 0.000 1.136 300 A HN 0.236 nan 8.150 nan 0.000 0.493 301 P HA 0.169 nan 4.420 nan 0.000 0.226 301 P C -0.485 176.486 177.300 -0.550 0.000 1.783 301 P CA 0.453 63.459 63.100 -0.156 0.000 0.980 301 P CB 0.029 31.718 31.700 -0.018 0.000 1.967 302 S N 0.672 115.749 115.700 -1.039 0.000 2.567 302 S HA 0.272 4.742 4.470 0.000 0.000 0.270 302 S C 0.823 174.858 174.600 -0.943 0.000 1.152 302 S CA -0.678 56.954 58.200 -0.946 0.000 0.835 302 S CB 0.635 63.609 63.200 -0.377 0.000 1.115 302 S HN 0.057 nan 8.310 nan 0.000 0.459 303 L N 1.252 122.201 121.223 -0.456 0.000 2.187 303 L HA -0.028 4.312 4.340 0.000 0.000 0.213 303 L C 0.616 177.435 176.870 -0.084 0.000 1.100 303 L CA 1.136 55.929 54.840 -0.078 0.000 0.765 303 L CB -0.236 41.884 42.059 0.102 0.000 0.904 303 L HN 0.629 nan 8.230 nan 0.000 0.437 304 Q N -0.409 119.310 119.800 -0.135 0.000 2.678 304 Q HA 0.227 4.567 4.340 0.000 0.000 0.222 304 Q C 0.597 176.528 176.000 -0.115 0.000 1.281 304 Q CA 0.247 55.985 55.803 -0.107 0.000 0.994 304 Q CB 1.004 29.709 28.738 -0.056 0.000 1.452 304 Q HN 0.216 nan 8.270 nan 0.000 0.570 305 A N 1.182 123.913 122.820 -0.148 0.000 2.167 305 A HA 0.151 4.471 4.320 0.000 0.000 0.208 305 A C -0.348 177.328 177.584 0.152 0.000 1.198 305 A CA -0.196 51.824 52.037 -0.029 0.000 0.863 305 A CB 0.422 19.429 19.000 0.011 0.000 0.904 305 A HN 0.472 nan 8.150 nan 0.000 0.484 306 W N 0.502 121.768 121.300 -0.057 0.000 2.251 306 W HA 0.601 5.261 4.660 0.000 0.000 0.329 306 W C 0.026 176.618 176.519 0.121 0.000 1.234 306 W CA -1.141 56.126 57.345 -0.129 0.000 1.228 306 W CB 0.038 29.104 29.460 -0.656 0.000 1.135 306 W HN 0.266 nan 8.180 nan 0.000 0.576 307 N N 1.749 120.653 118.700 0.339 0.000 2.229 307 N HA 0.190 4.930 4.740 0.000 0.000 0.298 307 N C -1.445 174.285 175.510 0.367 0.000 1.114 307 N CA -0.539 52.722 53.050 0.352 0.000 0.776 307 N CB 1.345 39.919 38.487 0.145 0.000 1.501 307 N HN 0.322 nan 8.380 nan 0.000 0.474 308 D N 1.454 122.099 120.400 0.407 0.000 2.256 308 D HA 0.588 5.228 4.640 0.000 0.000 0.250 308 D C -0.816 175.654 176.300 0.284 0.000 1.093 308 D CA -0.524 53.702 54.000 0.376 0.000 0.882 308 D CB 1.400 42.466 40.800 0.443 0.000 1.185 308 D HN 0.549 nan 8.370 nan 0.000 0.437 309 A N 2.541 125.572 122.820 0.352 0.000 2.569 309 A HA 0.691 5.011 4.320 0.000 0.000 0.290 309 A C -2.953 174.878 177.584 0.410 0.000 1.136 309 A CA -1.699 50.536 52.037 0.329 0.000 0.710 309 A CB 1.381 20.532 19.000 0.252 0.000 1.303 309 A HN 0.421 nan 8.150 nan 0.000 0.413 310 P HA 0.243 nan 4.420 nan 0.000 0.271 310 P C 0.497 178.047 177.300 0.416 0.000 1.220 310 P CA -0.256 62.982 63.100 0.230 0.000 0.768 310 P CB 0.464 32.254 31.700 0.151 0.000 0.848 311 c N 1.440 120.156 118.600 0.194 0.000 2.410 311 c HA -0.102 4.468 4.570 0.000 0.000 0.281 311 c C 1.653 175.894 174.090 0.250 0.000 1.318 311 c CA 0.989 57.377 56.329 0.098 0.000 1.776 311 c CB -1.256 41.211 42.510 -0.072 0.000 1.942 311 c HN 0.603 nan 8.230 nan 0.000 0.508 312 D N 0.420 120.964 120.400 0.239 0.000 2.340 312 D HA 0.042 4.682 4.640 0.000 0.000 0.220 312 D C 0.737 177.193 176.300 0.260 0.000 1.039 312 D CA 0.469 54.601 54.000 0.220 0.000 0.866 312 D CB -0.031 40.848 40.800 0.133 0.000 0.913 312 D HN 0.579 nan 8.370 nan 0.000 0.523 313 K N 1.114 121.752 120.400 0.397 0.000 2.118 313 K HA 0.200 4.520 4.320 0.000 0.000 0.264 313 K C -0.045 176.753 176.600 0.330 0.000 1.000 313 K CA -0.383 56.062 56.287 0.263 0.000 0.929 313 K CB 0.879 33.520 32.500 0.235 0.000 1.021 313 K HN -0.098 nan 8.250 nan 0.000 0.463 314 T N 0.278 114.803 114.554 -0.047 0.000 2.799 314 T HA 0.561 4.912 4.350 0.000 0.000 0.286 314 T C -0.513 173.902 174.700 -0.474 0.000 0.973 314 T CA -0.611 61.492 62.100 0.005 0.000 1.035 314 T CB 0.220 69.092 68.868 0.006 0.000 0.932 314 T HN 0.328 nan 8.240 nan 0.000 0.469 315 F N 0.553 120.517 119.950 0.023 0.000 2.626 315 F HA 0.521 5.048 4.527 0.000 0.000 0.311 315 F C 0.097 175.900 175.800 0.004 0.000 1.088 315 F CA -1.533 56.330 58.000 -0.228 0.000 0.949 315 F CB 1.530 40.075 39.000 -0.757 0.000 1.322 315 F HN 0.497 nan 8.300 nan 0.000 0.461 316 L N 1.618 122.877 121.223 0.060 0.000 2.472 316 L HA 0.207 4.547 4.340 0.000 0.000 0.273 316 L C -0.571 176.458 176.870 0.264 0.000 1.254 316 L CA 0.282 55.110 54.840 -0.021 0.000 0.823 316 L CB 0.030 41.800 42.059 -0.481 0.000 1.096 316 L HN 0.609 nan 8.230 nan 0.000 0.521 317 F N -1.171 118.963 119.950 0.308 0.000 2.662 317 F HA 0.738 5.265 4.527 0.000 0.000 0.312 317 F C -1.044 174.876 175.800 0.199 0.000 1.113 317 F CA -1.235 56.969 58.000 0.340 0.000 0.951 317 F CB 1.137 40.298 39.000 0.270 0.000 1.344 317 F HN 0.039 nan 8.300 nan 0.000 0.462 318 I N 2.347 123.047 120.570 0.217 0.000 2.410 318 I HA 0.441 4.611 4.170 0.000 0.000 0.286 318 I C -0.875 175.310 176.117 0.114 0.000 1.009 318 I CA -0.528 60.676 61.300 -0.160 0.000 1.111 318 I CB 1.518 39.202 38.000 -0.527 0.000 1.262 318 I HN 0.724 nan 8.210 nan 0.000 0.443 319 c N 4.844 123.550 118.600 0.176 0.000 2.351 319 c HA 0.548 5.118 4.570 0.000 0.000 0.359 319 c C 0.231 174.471 174.090 0.250 0.000 1.193 319 c CA -0.693 55.788 56.329 0.253 0.000 2.270 319 c CB 1.138 43.852 42.510 0.340 0.000 2.369 319 c HN 0.693 nan 8.230 nan 0.000 0.553 320 K N 1.422 121.950 120.400 0.213 0.000 2.443 320 K HA 0.639 4.959 4.320 0.000 0.000 0.252 320 K C -1.081 175.577 176.600 0.097 0.000 0.933 320 K CA -0.428 55.862 56.287 0.005 0.000 0.792 320 K CB 1.202 33.606 32.500 -0.161 0.000 1.185 320 K HN 0.822 nan 8.250 nan 0.000 0.425 321 R N 4.802 125.342 120.500 0.066 0.000 2.538 321 R HA 0.424 4.764 4.340 0.000 0.000 0.292 321 R C -2.659 173.660 176.300 0.033 0.000 1.008 321 R CA -1.809 54.298 56.100 0.012 0.000 0.896 321 R CB 1.749 31.937 30.300 -0.188 0.000 1.187 321 R HN 0.419 nan 8.270 nan 0.000 0.440 322 P HA -0.054 nan 4.420 nan 0.000 0.271 322 P C -1.395 176.016 177.300 0.185 0.000 1.218 322 P CA -0.084 63.058 63.100 0.070 0.000 0.780 322 P CB 0.477 32.191 31.700 0.023 0.000 0.901 323 Y N 3.026 123.406 120.300 0.134 0.000 2.336 323 Y HA 0.262 4.812 4.550 0.000 0.000 0.335 323 Y C -0.529 175.421 175.900 0.083 0.000 1.046 323 Y CA -0.672 57.545 58.100 0.195 0.000 1.198 323 Y CB 0.490 39.102 38.460 0.252 0.000 1.182 323 Y HN 0.037 nan 8.280 nan 0.000 0.502 324 V N 9.632 129.243 119.914 -0.506 0.000 2.294 324 V HA 0.284 4.404 4.120 0.000 0.000 0.272 324 V C -1.652 173.973 176.094 -0.781 0.000 1.027 324 V CA -1.587 60.406 62.300 -0.511 0.000 0.823 324 V CB -0.007 31.674 31.823 -0.237 0.000 1.030 324 V HN 0.771 nan 8.190 nan 0.000 0.457 325 P HA 0.000 nan 4.420 nan 0.000 0.216 325 P CA 0.000 62.812 63.100 -0.480 0.000 0.800 325 P CB 0.000 31.612 31.700 -0.147 0.000 0.726