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 3ikq_1_B DATA FIRST_RESID 210 DATA SEQUENCE QVEALQGQVQ HLQAAFSQYK KVELFPNGQS VGEKIFKTAG FVKPFTEAQL DATA SEQUENCE LcTQAGGQLA SPRSAAENAA LQQLVVAKNE AAFLSMTDSK TEGKFTYPTG DATA SEQUENCE ESLVYSNWAP GEPNDDGGSE DcVEIFTNGK WNDRAcGEKR LVVcEF 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 210 Q HA 0.000 nan 4.340 nan 0.000 0.214 210 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 210 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 210 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 211 V N 1.711 121.624 119.914 -0.002 0.000 2.237 211 V HA -0.261 3.860 4.120 0.001 0.000 0.245 211 V C 1.736 177.831 176.094 0.001 0.000 1.046 211 V CA 2.584 64.884 62.300 -0.000 0.000 1.007 211 V CB -0.408 31.415 31.823 -0.000 0.000 0.638 211 V HN 0.254 nan 8.190 nan 0.000 0.445 212 E N 0.635 120.835 120.200 0.001 0.000 2.130 212 E HA -0.214 4.137 4.350 0.001 0.000 0.196 212 E C 2.102 178.703 176.600 0.003 0.000 0.998 212 E CA 1.635 58.037 56.400 0.002 0.000 0.806 212 E CB -0.614 29.087 29.700 0.001 0.000 0.738 212 E HN 0.618 nan 8.360 nan 0.000 0.459 213 A N -0.083 122.737 122.820 -0.000 0.000 2.016 213 A HA 0.038 4.359 4.320 0.001 0.000 0.217 213 A C 2.085 179.670 177.584 0.000 0.000 1.162 213 A CA 0.605 52.641 52.037 -0.002 0.000 0.662 213 A CB -0.290 18.707 19.000 -0.005 0.000 0.812 213 A HN 0.292 nan 8.150 nan 0.000 0.450 214 L N -1.045 120.179 121.223 0.002 0.000 2.249 214 L HA -0.080 4.261 4.340 0.001 0.000 0.207 214 L C 2.509 179.385 176.870 0.009 0.000 1.090 214 L CA 0.799 55.641 54.840 0.003 0.000 0.802 214 L CB -0.233 41.826 42.059 -0.000 0.000 0.947 214 L HN 0.433 nan 8.230 nan 0.000 0.453 215 Q N -0.497 119.308 119.800 0.010 0.000 2.167 215 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 215 Q C 2.026 178.040 176.000 0.024 0.000 0.970 215 Q CA 1.320 57.131 55.803 0.014 0.000 0.855 215 Q CB -0.297 28.448 28.738 0.011 0.000 0.911 215 Q HN 0.654 nan 8.270 nan 0.000 0.438 216 G N 0.791 109.604 108.800 0.023 0.000 2.408 216 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 216 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 216 G C 1.264 176.198 174.900 0.057 0.000 1.150 216 G CA 0.329 45.449 45.100 0.034 0.000 0.776 216 G HN 0.270 nan 8.290 nan 0.000 0.542 217 Q N -0.130 119.696 119.800 0.043 0.000 2.046 217 Q HA -0.036 4.305 4.340 0.001 0.000 0.200 217 Q C 2.832 178.885 176.000 0.088 0.000 0.975 217 Q CA 1.295 57.135 55.803 0.062 0.000 0.836 217 Q CB -0.256 28.499 28.738 0.029 0.000 0.896 217 Q HN 0.373 nan 8.270 nan 0.000 0.428 218 V N 1.189 121.132 119.914 0.050 0.000 2.407 218 V HA -0.290 3.831 4.120 0.001 0.000 0.248 218 V C 2.317 178.438 176.094 0.045 0.000 1.055 218 V CA 2.063 64.384 62.300 0.034 0.000 1.049 218 V CB -0.613 31.218 31.823 0.014 0.000 0.662 218 V HN 0.407 nan 8.190 nan 0.000 0.455 219 Q N -0.229 119.606 119.800 0.058 0.000 2.079 219 Q HA -0.283 4.058 4.340 0.001 0.000 0.200 219 Q C 2.269 178.314 176.000 0.075 0.000 0.974 219 Q CA 2.207 58.045 55.803 0.058 0.000 0.840 219 Q CB -0.215 28.557 28.738 0.056 0.000 0.898 219 Q HN 0.842 nan 8.270 nan 0.000 0.430 220 H N 0.017 119.102 119.070 0.024 0.000 2.357 220 H HA -0.061 4.496 4.556 0.001 0.000 0.301 220 H C 1.824 177.180 175.328 0.046 0.000 1.082 220 H CA 1.752 57.819 56.048 0.032 0.000 1.342 220 H CB -0.146 29.629 29.762 0.023 0.000 1.389 220 H HN 0.250 nan 8.280 nan 0.000 0.511 221 L N 0.030 121.255 121.223 0.003 0.000 2.046 221 L HA -0.201 4.140 4.340 0.001 0.000 0.208 221 L C 2.592 179.461 176.870 -0.003 0.000 1.077 221 L CA 1.356 56.177 54.840 -0.031 0.000 0.747 221 L CB -0.395 41.667 42.059 0.005 0.000 0.896 221 L HN 0.456 nan 8.230 nan 0.000 0.432 222 Q N -0.447 119.365 119.800 0.020 0.000 2.084 222 Q HA -0.207 4.134 4.340 0.001 0.000 0.202 222 Q C 2.367 178.411 176.000 0.074 0.000 0.978 222 Q CA 1.747 57.593 55.803 0.071 0.000 0.844 222 Q CB -0.263 28.505 28.738 0.050 0.000 0.898 222 Q HN 0.564 nan 8.270 nan 0.000 0.426 223 A N 1.225 124.046 122.820 0.001 0.000 1.873 223 A HA -0.052 4.269 4.320 0.001 0.000 0.215 223 A C 2.358 179.931 177.584 -0.017 0.000 1.186 223 A CA 1.703 53.730 52.037 -0.017 0.000 0.616 223 A CB -0.658 18.319 19.000 -0.039 0.000 0.823 223 A HN 0.375 nan 8.150 nan 0.000 0.442 224 A N -1.340 121.429 122.820 -0.085 0.000 1.933 224 A HA -0.015 4.306 4.320 0.001 0.000 0.218 224 A C 2.037 179.747 177.584 0.209 0.000 1.175 224 A CA 1.608 53.657 52.037 0.019 0.000 0.628 224 A CB -0.672 18.243 19.000 -0.142 0.000 0.814 224 A HN 0.633 nan 8.150 nan 0.000 0.444 225 F N 0.918 120.875 119.950 0.011 0.000 2.113 225 F HA -0.106 4.421 4.527 0.001 0.000 0.297 225 F C 2.724 178.569 175.800 0.075 0.000 1.103 225 F CA 1.585 59.612 58.000 0.045 0.000 1.248 225 F CB -0.592 38.403 39.000 -0.008 0.000 0.999 225 F HN 0.247 nan 8.300 nan 0.000 0.475 226 S N -0.323 115.362 115.700 -0.026 0.000 2.387 226 S HA -0.324 4.147 4.470 0.001 0.000 0.230 226 S C 2.191 176.702 174.600 -0.149 0.000 1.035 226 S CA 1.839 59.965 58.200 -0.124 0.000 1.014 226 S CB -0.686 62.503 63.200 -0.019 0.000 0.836 226 S HN 0.721 nan 8.310 nan 0.000 0.466 227 Q N -1.222 118.532 119.800 -0.076 0.000 2.079 227 Q HA -0.125 4.216 4.340 0.001 0.000 0.200 227 Q C 1.703 177.579 176.000 -0.207 0.000 0.974 227 Q CA 1.589 57.318 55.803 -0.125 0.000 0.840 227 Q CB -0.320 28.355 28.738 -0.105 0.000 0.898 227 Q HN 0.753 nan 8.270 nan 0.000 0.430 228 Y N 0.867 121.062 120.300 -0.175 0.000 2.421 228 Y HA -0.090 4.461 4.550 0.001 0.000 0.292 228 Y C 2.100 177.859 175.900 -0.236 0.000 1.136 228 Y CA 1.097 59.099 58.100 -0.163 0.000 1.255 228 Y CB 0.169 38.570 38.460 -0.099 0.000 0.991 228 Y HN 0.086 nan 8.280 nan 0.000 0.552 229 K N 0.215 120.441 120.400 -0.290 0.000 2.057 229 K HA -0.165 4.156 4.320 0.001 0.000 0.206 229 K C 1.927 178.437 176.600 -0.149 0.000 1.050 229 K CA 1.425 57.530 56.287 -0.303 0.000 0.935 229 K CB -0.114 32.120 32.500 -0.442 0.000 0.715 229 K HN 0.274 nan 8.250 nan 0.000 0.439 230 K N 0.591 120.905 120.400 -0.143 0.000 2.057 230 K HA -0.098 4.223 4.320 0.001 0.000 0.207 230 K C 2.075 178.643 176.600 -0.053 0.000 1.049 230 K CA 1.164 57.397 56.287 -0.090 0.000 0.931 230 K CB -0.116 32.317 32.500 -0.112 0.000 0.714 230 K HN -0.067 nan 8.250 nan 0.000 0.440 231 V N 1.677 121.530 119.914 -0.102 0.000 2.343 231 V HA -0.247 3.873 4.120 0.001 0.000 0.247 231 V C 2.395 178.512 176.094 0.039 0.000 1.051 231 V CA 2.124 64.389 62.300 -0.059 0.000 1.036 231 V CB -0.467 31.236 31.823 -0.200 0.000 0.654 231 V HN 0.377 nan 8.190 nan 0.000 0.451 232 E N 1.007 121.216 120.200 0.014 0.000 2.051 232 E HA -0.201 4.150 4.350 0.001 0.000 0.192 232 E C 1.941 178.562 176.600 0.035 0.000 0.991 232 E CA 1.662 58.080 56.400 0.029 0.000 0.799 232 E CB -0.554 29.152 29.700 0.010 0.000 0.748 232 E HN 0.579 nan 8.360 nan 0.000 0.449 233 L N -0.278 120.969 121.223 0.040 0.000 2.362 233 L HA 0.013 4.354 4.340 0.001 0.000 0.219 233 L C 0.829 177.758 176.870 0.099 0.000 1.134 233 L CA -0.055 54.819 54.840 0.057 0.000 0.807 233 L CB -0.400 41.688 42.059 0.049 0.000 0.927 233 L HN 0.113 nan 8.230 nan 0.000 0.447 234 F N 3.496 123.430 119.950 -0.027 0.000 2.424 234 F HA 0.295 4.823 4.527 0.002 0.000 0.356 234 F C -1.588 174.203 175.800 -0.016 0.000 1.110 234 F CA -2.484 55.502 58.000 -0.023 0.000 1.161 234 F CB 0.772 39.750 39.000 -0.036 0.000 1.115 234 F HN -0.174 nan 8.300 nan 0.000 0.507 235 P HA 0.175 nan 4.420 nan 0.000 0.291 235 P C -0.491 176.687 177.300 -0.203 0.000 1.388 235 P CA 0.194 62.963 63.100 -0.552 0.000 1.061 235 P CB 0.501 31.671 31.700 -0.883 0.000 1.534 236 N N 0.300 118.916 118.700 -0.139 0.000 2.230 236 N HA 0.151 4.891 4.740 0.001 0.000 0.202 236 N C 0.903 176.414 175.510 0.000 0.000 1.119 236 N CA 0.324 53.333 53.050 -0.067 0.000 0.851 236 N CB 1.050 39.492 38.487 -0.074 0.000 0.990 236 N HN 0.177 nan 8.380 nan 0.000 0.497 237 G N -0.264 108.551 108.800 0.026 0.000 2.537 237 G HA2 0.585 4.546 3.960 0.001 0.000 0.308 237 G HA3 0.585 4.546 3.960 0.001 0.000 0.308 237 G C -0.940 174.016 174.900 0.093 0.000 1.237 237 G CA -0.199 44.946 45.100 0.075 0.000 0.968 237 G HN -0.159 nan 8.290 nan 0.000 0.481 238 Q N -0.164 119.717 119.800 0.135 0.000 2.271 238 Q HA 0.466 4.807 4.340 0.001 0.000 0.268 238 Q C -1.090 174.987 176.000 0.130 0.000 1.021 238 Q CA -0.571 55.317 55.803 0.141 0.000 0.802 238 Q CB 2.120 30.972 28.738 0.189 0.000 1.282 238 Q HN 0.564 nan 8.270 nan 0.000 0.431 239 S N 1.383 117.128 115.700 0.075 0.000 2.475 239 S HA 0.734 5.205 4.470 0.001 0.000 0.298 239 S C -1.156 173.461 174.600 0.029 0.000 1.119 239 S CA -0.518 57.699 58.200 0.028 0.000 1.085 239 S CB 1.138 64.345 63.200 0.011 0.000 1.028 239 S HN 0.384 nan 8.310 nan 0.000 0.489 240 V N 6.103 126.011 119.914 -0.009 0.000 2.577 240 V HA 0.664 4.784 4.120 0.001 0.000 0.294 240 V C 0.579 176.652 176.094 -0.035 0.000 1.052 240 V CA 0.777 63.079 62.300 0.002 0.000 0.891 240 V CB 0.476 32.334 31.823 0.059 0.000 1.017 240 V HN 1.507 nan 8.190 nan 0.000 0.436 241 G N 6.372 115.160 108.800 -0.021 0.000 2.591 241 G HA2 -0.241 3.720 3.960 0.001 0.000 0.298 241 G HA3 -0.241 3.720 3.960 0.001 0.000 0.298 241 G C 0.378 175.259 174.900 -0.032 0.000 1.195 241 G CA 0.643 45.727 45.100 -0.027 0.000 0.989 241 G HN 0.852 nan 8.290 nan 0.000 0.551 242 E N 1.251 121.425 120.200 -0.044 0.000 2.476 242 E HA 0.146 4.497 4.350 0.001 0.000 0.196 242 E C 1.023 177.584 176.600 -0.066 0.000 1.029 242 E CA 0.214 56.591 56.400 -0.038 0.000 0.896 242 E CB 0.607 30.289 29.700 -0.030 0.000 1.012 242 E HN 0.531 nan 8.360 nan 0.000 0.475 243 K N 1.134 121.461 120.400 -0.120 0.000 2.123 243 K HA 0.484 4.805 4.320 0.001 0.000 0.259 243 K C -0.728 175.723 176.600 -0.248 0.000 0.960 243 K CA -0.435 55.720 56.287 -0.220 0.000 0.872 243 K CB 1.023 33.310 32.500 -0.354 0.000 1.079 243 K HN -0.149 nan 8.250 nan 0.000 0.440 244 I N 3.830 124.250 120.570 -0.251 0.000 2.499 244 I HA 0.299 4.470 4.170 0.001 0.000 0.288 244 I C -1.137 174.879 176.117 -0.168 0.000 1.048 244 I CA -0.855 60.363 61.300 -0.137 0.000 1.062 244 I CB 1.311 39.334 38.000 0.040 0.000 1.238 244 I HN 0.480 nan 8.210 nan 0.000 0.426 245 F N 5.084 125.077 119.950 0.072 0.000 2.421 245 F HA 0.572 5.100 4.527 0.001 0.000 0.337 245 F C 0.215 176.062 175.800 0.080 0.000 1.105 245 F CA -0.668 57.359 58.000 0.045 0.000 1.049 245 F CB 1.495 40.499 39.000 0.008 0.000 1.139 245 F HN 0.264 nan 8.300 nan 0.000 0.479 246 K N 1.365 121.944 120.400 0.298 0.000 2.535 246 K HA 0.353 4.673 4.320 0.001 0.000 0.250 246 K C -1.007 175.660 176.600 0.112 0.000 0.948 246 K CA -0.464 55.944 56.287 0.202 0.000 0.796 246 K CB 1.870 34.523 32.500 0.255 0.000 1.216 246 K HN 0.680 nan 8.250 nan 0.000 0.432 247 T N 1.927 116.495 114.554 0.025 0.000 2.882 247 T HA 0.438 4.789 4.350 0.001 0.000 0.287 247 T C 0.926 175.544 174.700 -0.136 0.000 0.992 247 T CA 0.005 62.066 62.100 -0.065 0.000 1.076 247 T CB 1.263 70.081 68.868 -0.084 0.000 0.961 247 T HN 0.654 nan 8.240 nan 0.000 0.490 248 A N 2.580 125.226 122.820 -0.290 0.000 2.169 248 A HA 0.448 4.769 4.320 0.001 0.000 0.212 248 A C 1.875 179.127 177.584 -0.553 0.000 1.153 248 A CA 0.946 52.684 52.037 -0.498 0.000 0.756 248 A CB -0.849 17.586 19.000 -0.941 0.000 0.813 248 A HN 1.806 nan 8.150 nan 0.000 0.471 249 G N -1.898 106.671 108.800 -0.385 0.000 2.195 249 G HA2 -0.250 3.711 3.960 0.001 0.000 0.246 249 G HA3 -0.250 3.711 3.960 0.001 0.000 0.246 249 G C 0.103 174.954 174.900 -0.082 0.000 0.984 249 G CA 0.529 45.516 45.100 -0.188 0.000 0.633 249 G HN 1.281 nan 8.290 nan 0.000 0.525 250 F N -0.489 119.465 119.950 0.006 0.000 2.664 250 F HA 0.875 5.402 4.527 0.000 0.000 0.329 250 F C 0.060 175.865 175.800 0.009 0.000 1.090 250 F CA -1.764 56.239 58.000 0.006 0.000 0.978 250 F CB 1.027 40.033 39.000 0.010 0.000 1.378 250 F HN 0.594 nan 8.300 nan 0.000 0.495 251 V N -0.466 119.664 119.914 0.361 0.000 2.630 251 V HA 0.868 4.989 4.120 0.001 0.000 0.305 251 V C -0.819 175.432 176.094 0.262 0.000 1.046 251 V CA -0.721 61.713 62.300 0.223 0.000 0.934 251 V CB 1.540 33.423 31.823 0.101 0.000 1.003 251 V HN 0.870 nan 8.190 nan 0.000 0.451 252 K N 2.773 123.315 120.400 0.238 0.000 2.575 252 K HA 0.587 4.907 4.320 0.001 0.000 0.279 252 K C -3.113 173.670 176.600 0.306 0.000 0.969 252 K CA -1.715 54.708 56.287 0.228 0.000 0.868 252 K CB 2.448 35.093 32.500 0.241 0.000 1.457 252 K HN 0.442 nan 8.250 nan 0.000 0.426 253 P HA 0.155 nan 4.420 nan 0.000 0.273 253 P C 0.653 178.115 177.300 0.269 0.000 1.250 253 P CA -0.404 62.904 63.100 0.347 0.000 0.793 253 P CB 0.340 32.156 31.700 0.193 0.000 1.011 254 F N 1.257 121.120 119.950 -0.145 0.000 2.043 254 F HA -0.286 4.242 4.527 0.001 0.000 0.297 254 F C 2.073 177.752 175.800 -0.201 0.000 1.121 254 F CA 2.473 60.152 58.000 -0.536 0.000 1.199 254 F CB -1.303 37.209 39.000 -0.813 0.000 0.968 254 F HN 0.204 nan 8.300 nan 0.000 0.478 255 T N -0.049 114.433 114.554 -0.121 0.000 2.699 255 T HA -0.229 4.122 4.350 0.001 0.000 0.268 255 T C 1.636 176.231 174.700 -0.175 0.000 1.036 255 T CA 1.898 63.896 62.100 -0.170 0.000 1.147 255 T CB -0.334 68.534 68.868 0.001 0.000 0.862 255 T HN 0.239 nan 8.240 nan 0.000 0.446 256 E N 1.032 121.187 120.200 -0.074 0.000 2.072 256 E HA 0.096 4.447 4.350 0.001 0.000 0.191 256 E C 2.384 178.961 176.600 -0.038 0.000 0.985 256 E CA 1.015 57.399 56.400 -0.028 0.000 0.801 256 E CB -0.541 29.179 29.700 0.033 0.000 0.750 256 E HN 0.486 nan 8.360 nan 0.000 0.452 257 A N 0.706 123.493 122.820 -0.056 0.000 1.877 257 A HA -0.291 4.030 4.320 0.001 0.000 0.216 257 A C 2.193 179.675 177.584 -0.169 0.000 1.186 257 A CA 1.854 53.866 52.037 -0.041 0.000 0.620 257 A CB -0.626 18.399 19.000 0.041 0.000 0.822 257 A HN 0.298 nan 8.150 nan 0.000 0.443 258 Q N -0.981 118.581 119.800 -0.398 0.000 2.096 258 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 258 Q C 2.000 177.876 176.000 -0.207 0.000 0.982 258 Q CA 1.771 57.325 55.803 -0.415 0.000 0.850 258 Q CB -0.243 28.069 28.738 -0.709 0.000 0.901 258 Q HN 0.517 nan 8.270 nan 0.000 0.422 259 L N 0.593 121.721 121.223 -0.159 0.000 2.046 259 L HA -0.161 4.180 4.340 0.001 0.000 0.208 259 L C 2.113 178.964 176.870 -0.032 0.000 1.077 259 L CA 1.510 56.304 54.840 -0.076 0.000 0.747 259 L CB -0.521 41.506 42.059 -0.053 0.000 0.896 259 L HN 0.317 nan 8.230 nan 0.000 0.432 260 L N -1.545 119.672 121.223 -0.011 0.000 2.013 260 L HA -0.344 3.997 4.340 0.001 0.000 0.212 260 L C 2.598 179.491 176.870 0.038 0.000 1.073 260 L CA 1.812 56.677 54.840 0.041 0.000 0.753 260 L CB -0.695 41.419 42.059 0.091 0.000 0.890 260 L HN 0.411 nan 8.230 nan 0.000 0.432 261 c N -0.808 117.785 118.600 -0.011 0.000 2.446 261 c HA -0.152 4.419 4.570 0.001 0.000 0.277 261 c C 3.058 177.136 174.090 -0.021 0.000 1.275 261 c CA 1.371 57.678 56.329 -0.038 0.000 1.727 261 c CB -1.163 41.269 42.510 -0.129 0.000 2.010 261 c HN 0.686 nan 8.230 nan 0.000 0.486 262 T N -0.585 113.949 114.554 -0.035 0.000 2.821 262 T HA -0.212 4.139 4.350 0.001 0.000 0.267 262 T C 1.589 176.302 174.700 0.022 0.000 1.046 262 T CA 1.366 63.456 62.100 -0.016 0.000 1.139 262 T CB -0.508 68.341 68.868 -0.031 0.000 0.871 262 T HN 0.647 nan 8.240 nan 0.000 0.454 263 Q N 0.905 120.721 119.800 0.027 0.000 2.291 263 Q HA 0.215 4.556 4.340 0.001 0.000 0.205 263 Q C 2.394 178.436 176.000 0.070 0.000 0.970 263 Q CA 1.037 56.864 55.803 0.040 0.000 0.876 263 Q CB -0.252 28.506 28.738 0.033 0.000 0.935 263 Q HN 0.746 nan 8.270 nan 0.000 0.455 264 A N -0.006 122.881 122.820 0.112 0.000 2.251 264 A HA 0.319 4.639 4.320 0.001 0.000 0.209 264 A C 1.384 179.111 177.584 0.238 0.000 1.187 264 A CA 0.699 52.841 52.037 0.175 0.000 0.823 264 A CB -0.109 19.052 19.000 0.269 0.000 0.846 264 A HN 0.414 nan 8.150 nan 0.000 0.486 265 G N -2.413 106.492 108.800 0.175 0.000 2.132 265 G HA2 0.044 4.005 3.960 0.001 0.000 0.234 265 G HA3 0.044 4.005 3.960 0.001 0.000 0.234 265 G C 0.654 175.678 174.900 0.208 0.000 0.989 265 G CA 0.412 45.612 45.100 0.166 0.000 0.676 265 G HN 1.424 nan 8.290 nan 0.000 0.522 266 G N -0.969 107.900 108.800 0.115 0.000 3.259 266 G HA2 0.922 4.883 3.960 0.001 0.000 0.178 266 G HA3 0.922 4.883 3.960 0.001 0.000 0.178 266 G C -0.409 174.373 174.900 -0.197 0.000 1.129 266 G CA 0.552 45.544 45.100 -0.180 0.000 0.816 266 G HN 1.391 nan 8.290 nan 0.000 0.634 267 Q N -1.490 118.127 119.800 -0.305 0.000 2.687 267 Q HA 0.530 4.871 4.340 0.001 0.000 0.295 267 Q C -1.377 174.517 176.000 -0.177 0.000 0.920 267 Q CA -0.930 54.768 55.803 -0.175 0.000 0.766 267 Q CB 1.198 29.877 28.738 -0.098 0.000 1.467 267 Q HN 0.422 nan 8.270 nan 0.000 0.415 268 L N 1.563 122.727 121.223 -0.099 0.000 2.483 268 L HA 0.346 4.687 4.340 0.001 0.000 0.275 268 L C 0.508 177.384 176.870 0.010 0.000 1.220 268 L CA 0.084 54.895 54.840 -0.049 0.000 0.833 268 L CB 0.470 42.520 42.059 -0.015 0.000 1.102 268 L HN 0.894 nan 8.230 nan 0.000 0.490 269 A N 2.488 125.338 122.820 0.049 0.000 2.580 269 A HA 0.137 4.458 4.320 0.001 0.000 0.244 269 A C 0.302 177.961 177.584 0.124 0.000 1.045 269 A CA 0.297 52.429 52.037 0.159 0.000 0.761 269 A CB -0.154 18.826 19.000 -0.032 0.000 0.962 269 A HN 0.651 nan 8.150 nan 0.000 0.512 270 S N 5.049 120.888 115.700 0.232 0.000 2.204 270 S HA 0.335 4.806 4.470 0.001 0.000 0.147 270 S C -2.768 171.986 174.600 0.256 0.000 1.711 270 S CA -0.792 57.526 58.200 0.196 0.000 1.274 270 S CB 0.762 64.046 63.200 0.141 0.000 1.257 270 S HN 0.724 nan 8.310 nan 0.000 0.404 271 P HA 0.155 nan 4.420 nan 0.000 0.263 271 P C -0.235 177.248 177.300 0.306 0.000 1.195 271 P CA -0.058 63.232 63.100 0.317 0.000 0.762 271 P CB 0.652 32.528 31.700 0.292 0.000 0.799 272 R N 1.390 121.964 120.500 0.123 0.000 2.509 272 R HA 0.226 4.567 4.340 0.001 0.000 0.300 272 R C 0.372 176.601 176.300 -0.117 0.000 0.985 272 R CA -0.011 56.154 56.100 0.107 0.000 1.092 272 R CB 0.350 30.671 30.300 0.035 0.000 1.237 272 R HN 0.669 nan 8.270 nan 0.000 0.546 273 S N -2.916 112.471 115.700 -0.523 0.000 2.615 273 S HA 0.412 4.883 4.470 0.001 0.000 0.268 273 S C 0.412 174.385 174.600 -1.045 0.000 1.146 273 S CA -0.481 57.261 58.200 -0.764 0.000 0.818 273 S CB 1.191 64.229 63.200 -0.270 0.000 1.111 273 S HN -0.045 nan 8.310 nan 0.000 0.465 274 A N 0.947 123.346 122.820 -0.702 0.000 1.933 274 A HA 0.308 4.629 4.320 0.001 0.000 0.218 274 A C 2.278 179.768 177.584 -0.157 0.000 1.175 274 A CA 2.082 53.936 52.037 -0.304 0.000 0.628 274 A CB -1.564 17.412 19.000 -0.039 0.000 0.814 274 A HN 1.624 nan 8.150 nan 0.000 0.444 275 A N -0.204 122.538 122.820 -0.130 0.000 1.877 275 A HA -0.171 4.150 4.320 0.001 0.000 0.216 275 A C 1.954 179.535 177.584 -0.006 0.000 1.186 275 A CA 1.634 53.642 52.037 -0.047 0.000 0.620 275 A CB -0.521 18.458 19.000 -0.035 0.000 0.822 275 A HN 0.617 nan 8.150 nan 0.000 0.443 276 E N -0.676 119.514 120.200 -0.016 0.000 2.077 276 E HA -0.214 4.137 4.350 0.001 0.000 0.193 276 E C 2.016 178.695 176.600 0.131 0.000 0.989 276 E CA 1.226 57.713 56.400 0.146 0.000 0.800 276 E CB -0.219 29.575 29.700 0.157 0.000 0.746 276 E HN 0.678 nan 8.360 nan 0.000 0.452 277 N N 0.574 119.283 118.700 0.014 0.000 2.120 277 N HA -0.162 4.579 4.740 0.001 0.000 0.188 277 N C 1.637 177.166 175.510 0.031 0.000 1.024 277 N CA 1.511 54.602 53.050 0.069 0.000 0.852 277 N CB -0.079 38.520 38.487 0.187 0.000 1.003 277 N HN 0.135 nan 8.380 nan 0.000 0.424 278 A N -0.054 122.781 122.820 0.026 0.000 1.969 278 A HA 0.086 4.407 4.320 0.001 0.000 0.218 278 A C 2.250 179.847 177.584 0.021 0.000 1.169 278 A CA 1.682 53.734 52.037 0.025 0.000 0.635 278 A CB -0.972 18.041 19.000 0.022 0.000 0.810 278 A HN 0.433 nan 8.150 nan 0.000 0.445 279 A N -0.500 122.348 122.820 0.047 0.000 1.929 279 A HA 0.056 4.377 4.320 0.001 0.000 0.216 279 A C 2.075 179.656 177.584 -0.004 0.000 1.176 279 A CA 1.530 53.617 52.037 0.083 0.000 0.628 279 A CB -0.532 18.594 19.000 0.210 0.000 0.816 279 A HN 0.691 nan 8.150 nan 0.000 0.444 280 L N -0.090 121.013 121.223 -0.200 0.000 2.093 280 L HA -0.166 4.175 4.340 0.001 0.000 0.208 280 L C 2.397 179.137 176.870 -0.216 0.000 1.085 280 L CA 2.511 57.056 54.840 -0.491 0.000 0.755 280 L CB -0.675 40.910 42.059 -0.791 0.000 0.904 280 L HN 0.588 nan 8.230 nan 0.000 0.435 281 Q N -0.925 118.813 119.800 -0.104 0.000 2.124 281 Q HA -0.262 4.079 4.340 0.001 0.000 0.202 281 Q C 2.139 178.126 176.000 -0.023 0.000 0.977 281 Q CA 1.858 57.639 55.803 -0.037 0.000 0.850 281 Q CB -0.075 28.669 28.738 0.010 0.000 0.901 281 Q HN 0.692 nan 8.270 nan 0.000 0.429 282 Q N -0.049 119.742 119.800 -0.015 0.000 2.124 282 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 282 Q C 2.168 178.164 176.000 -0.006 0.000 0.977 282 Q CA 1.198 57.003 55.803 0.003 0.000 0.850 282 Q CB -0.006 28.745 28.738 0.021 0.000 0.901 282 Q HN 0.431 nan 8.270 nan 0.000 0.429 283 L N -0.322 120.885 121.223 -0.027 0.000 2.072 283 L HA -0.148 4.192 4.340 0.001 0.000 0.205 283 L C 2.305 179.151 176.870 -0.040 0.000 1.079 283 L CA 0.693 55.514 54.840 -0.032 0.000 0.752 283 L CB -0.342 41.689 42.059 -0.047 0.000 0.906 283 L HN 0.102 nan 8.230 nan 0.000 0.436 284 V N -0.753 119.130 119.914 -0.052 0.000 2.407 284 V HA -0.235 3.886 4.120 0.001 0.000 0.248 284 V C 2.404 178.490 176.094 -0.012 0.000 1.055 284 V CA 1.338 63.615 62.300 -0.038 0.000 1.049 284 V CB -0.232 31.568 31.823 -0.038 0.000 0.662 284 V HN 0.196 nan 8.190 nan 0.000 0.455 285 V N 0.274 120.186 119.914 -0.004 0.000 2.358 285 V HA -0.212 3.909 4.120 0.001 0.000 0.246 285 V C 2.661 178.757 176.094 0.002 0.000 1.047 285 V CA 1.942 64.246 62.300 0.007 0.000 1.035 285 V CB -0.930 30.900 31.823 0.012 0.000 0.658 285 V HN 0.560 nan 8.190 nan 0.000 0.452 286 A N -0.916 121.902 122.820 -0.003 0.000 1.969 286 A HA -0.120 4.200 4.320 0.001 0.000 0.218 286 A C 2.173 179.750 177.584 -0.013 0.000 1.169 286 A CA 1.252 53.287 52.037 -0.005 0.000 0.635 286 A CB -0.209 18.787 19.000 -0.006 0.000 0.810 286 A HN 0.388 nan 8.150 nan 0.000 0.445 287 K N -1.143 119.246 120.400 -0.018 0.000 2.361 287 K HA 0.031 4.351 4.320 0.001 0.000 0.194 287 K C 0.260 176.853 176.600 -0.011 0.000 1.032 287 K CA 0.427 56.702 56.287 -0.020 0.000 1.048 287 K CB -0.135 32.346 32.500 -0.033 0.000 0.842 287 K HN 0.493 nan 8.250 nan 0.000 0.526 288 N N 2.240 120.937 118.700 -0.006 0.000 2.727 288 N HA -0.174 4.567 4.740 0.001 0.000 0.249 288 N C -1.453 174.058 175.510 0.002 0.000 1.048 288 N CA 0.687 53.738 53.050 0.001 0.000 0.714 288 N CB -0.540 37.947 38.487 0.001 0.000 0.959 288 N HN 0.144 nan 8.380 nan 0.000 0.544 289 E N -0.665 119.533 120.200 -0.003 0.000 2.287 289 E HA 0.469 4.820 4.350 0.001 0.000 0.274 289 E C -0.456 176.133 176.600 -0.018 0.000 0.896 289 E CA -0.406 55.989 56.400 -0.009 0.000 0.788 289 E CB 1.366 31.055 29.700 -0.019 0.000 1.244 289 E HN 0.375 nan 8.360 nan 0.000 0.408 290 A N 2.113 124.934 122.820 0.002 0.000 2.483 290 A HA 0.538 4.859 4.320 0.001 0.000 0.238 290 A C 0.059 177.566 177.584 -0.129 0.000 1.070 290 A CA 0.423 52.452 52.037 -0.014 0.000 0.770 290 A CB 0.366 19.410 19.000 0.075 0.000 1.008 290 A HN 0.594 nan 8.150 nan 0.000 0.497 291 A N 1.157 123.880 122.820 -0.162 0.000 2.386 291 A HA 0.783 5.103 4.320 0.001 0.000 0.308 291 A C -0.736 176.737 177.584 -0.185 0.000 1.128 291 A CA -0.567 51.360 52.037 -0.184 0.000 0.789 291 A CB 0.554 19.479 19.000 -0.125 0.000 1.325 291 A HN 0.646 nan 8.150 nan 0.000 0.437 292 F N 0.527 120.446 119.950 -0.052 0.000 2.375 292 F HA 0.507 5.035 4.527 0.003 0.000 0.333 292 F C 0.594 176.346 175.800 -0.081 0.000 1.104 292 F CA -0.295 57.691 58.000 -0.023 0.000 1.149 292 F CB 0.843 39.920 39.000 0.129 0.000 1.190 292 F HN 0.351 nan 8.300 nan 0.000 0.533 293 L N 1.141 122.429 121.223 0.108 0.000 2.397 293 L HA 0.341 4.681 4.340 0.001 0.000 0.266 293 L C 1.253 178.187 176.870 0.107 0.000 1.040 293 L CA -0.414 54.386 54.840 -0.066 0.000 0.800 293 L CB 1.351 43.174 42.059 -0.394 0.000 1.324 293 L HN 0.686 nan 8.230 nan 0.000 0.469 294 S N -0.880 114.876 115.700 0.094 0.000 2.478 294 S HA 0.087 4.558 4.470 0.001 0.000 0.222 294 S C 0.602 175.331 174.600 0.215 0.000 1.008 294 S CA -0.123 58.201 58.200 0.206 0.000 0.928 294 S CB -0.073 63.221 63.200 0.157 0.000 0.781 294 S HN 0.401 nan 8.310 nan 0.000 0.518 295 M N 2.954 122.610 119.600 0.093 0.000 2.242 295 M HA 0.467 4.948 4.480 0.001 0.000 0.344 295 M C 0.397 176.749 176.300 0.086 0.000 1.140 295 M CA 0.356 55.701 55.300 0.075 0.000 1.160 295 M CB 1.006 33.609 32.600 0.006 0.000 1.491 295 M HN 0.406 nan 8.290 nan 0.000 0.459 296 T N -2.416 112.168 114.554 0.050 0.000 2.816 296 T HA 0.608 4.958 4.350 0.001 0.000 0.299 296 T C -0.990 173.483 174.700 -0.379 0.000 1.230 296 T CA -0.917 61.106 62.100 -0.128 0.000 1.007 296 T CB 1.600 70.279 68.868 -0.315 0.000 1.289 296 T HN 0.762 nan 8.240 nan 0.000 0.508 297 D N 0.196 120.144 120.400 -0.755 0.000 2.788 297 D HA 0.245 4.886 4.640 0.001 0.000 0.289 297 D C 0.862 176.905 176.300 -0.428 0.000 1.340 297 D CA -0.481 53.048 54.000 -0.785 0.000 0.831 297 D CB 0.128 40.085 40.800 -1.406 0.000 1.103 297 D HN 0.347 nan 8.370 nan 0.000 0.476 298 S N 0.473 115.993 115.700 -0.300 0.000 2.383 298 S HA -0.139 4.332 4.470 0.001 0.000 0.227 298 S C 1.668 176.184 174.600 -0.140 0.000 1.026 298 S CA 0.863 58.945 58.200 -0.196 0.000 0.981 298 S CB 0.216 63.323 63.200 -0.154 0.000 0.818 298 S HN 0.412 nan 8.310 nan 0.000 0.472 299 K N 0.690 121.014 120.400 -0.127 0.000 1.991 299 K HA -0.004 4.317 4.320 0.001 0.000 0.207 299 K C -0.221 176.324 176.600 -0.091 0.000 1.045 299 K CA 1.045 57.281 56.287 -0.086 0.000 0.937 299 K CB 0.059 32.521 32.500 -0.063 0.000 0.720 299 K HN 0.167 nan 8.250 nan 0.000 0.438 300 T N 1.895 116.381 114.554 -0.113 0.000 2.864 300 T HA 0.102 4.453 4.350 0.001 0.000 0.310 300 T C -1.287 173.324 174.700 -0.148 0.000 1.040 300 T CA -0.589 61.450 62.100 -0.102 0.000 0.977 300 T CB 1.473 70.298 68.868 -0.072 0.000 0.976 300 T HN 0.152 nan 8.240 nan 0.000 0.459 301 E N 2.099 122.216 120.200 -0.137 0.000 2.608 301 E HA 0.269 4.620 4.350 0.001 0.000 0.259 301 E C 1.405 177.921 176.600 -0.139 0.000 0.951 301 E CA 1.600 57.906 56.400 -0.157 0.000 0.945 301 E CB -0.316 29.321 29.700 -0.105 0.000 0.916 301 E HN 0.894 nan 8.360 nan 0.000 0.477 302 G N 4.211 112.906 108.800 -0.176 0.000 2.199 302 G HA2 -0.339 3.622 3.960 0.001 0.000 0.254 302 G HA3 -0.339 3.622 3.960 0.001 0.000 0.254 302 G C 0.283 175.174 174.900 -0.014 0.000 0.982 302 G CA 0.471 45.533 45.100 -0.064 0.000 0.632 302 G HN 0.595 nan 8.290 nan 0.000 0.529 303 K N 0.596 120.926 120.400 -0.116 0.000 2.530 303 K HA 0.596 4.917 4.320 0.001 0.000 0.230 303 K C -0.502 176.047 176.600 -0.085 0.000 1.002 303 K CA -0.942 55.332 56.287 -0.023 0.000 1.014 303 K CB -0.013 32.469 32.500 -0.030 0.000 1.286 303 K HN -0.016 nan 8.250 nan 0.000 0.480 304 F N 1.996 121.960 119.950 0.023 0.000 2.484 304 F HA 0.142 4.670 4.527 0.002 0.000 0.360 304 F C 1.248 177.007 175.800 -0.069 0.000 1.101 304 F CA 0.376 58.383 58.000 0.012 0.000 1.251 304 F CB 1.201 40.278 39.000 0.128 0.000 1.132 304 F HN 0.420 nan 8.300 nan 0.000 0.570 305 T N -0.127 114.437 114.554 0.017 0.000 2.901 305 T HA 0.582 4.933 4.350 0.001 0.000 0.293 305 T C -0.859 173.774 174.700 -0.113 0.000 1.084 305 T CA -0.890 61.160 62.100 -0.083 0.000 1.008 305 T CB 1.076 69.937 68.868 -0.011 0.000 1.170 305 T HN 0.235 nan 8.240 nan 0.000 0.509 306 Y N 0.919 121.280 120.300 0.102 0.000 2.295 306 Y HA 0.354 4.904 4.550 0.000 0.000 0.331 306 Y C -1.308 174.632 175.900 0.067 0.000 1.311 306 Y CA -1.869 56.282 58.100 0.084 0.000 1.430 306 Y CB -0.032 38.473 38.460 0.074 0.000 1.339 306 Y HN 0.447 nan 8.280 nan 0.000 0.552 307 P HA -0.175 nan 4.420 nan 0.000 0.217 307 P C 1.249 178.620 177.300 0.118 0.000 1.148 307 P CA 2.417 65.605 63.100 0.146 0.000 0.828 307 P CB -0.081 31.684 31.700 0.109 0.000 0.783 308 T N -5.593 109.045 114.554 0.139 0.000 3.085 308 T HA 0.196 4.547 4.350 0.001 0.000 0.263 308 T C 1.639 176.400 174.700 0.103 0.000 1.127 308 T CA 0.882 63.043 62.100 0.102 0.000 1.103 308 T CB -0.812 68.109 68.868 0.088 0.000 0.921 308 T HN 0.250 nan 8.240 nan 0.000 0.510 309 G N 1.388 110.262 108.800 0.124 0.000 2.213 309 G HA2 -0.253 3.708 3.960 0.001 0.000 0.236 309 G HA3 -0.253 3.708 3.960 0.001 0.000 0.236 309 G C -0.094 174.869 174.900 0.105 0.000 0.991 309 G CA 0.155 45.308 45.100 0.088 0.000 0.629 309 G HN 1.000 nan 8.290 nan 0.000 0.517 310 E N 1.438 121.742 120.200 0.173 0.000 2.390 310 E HA 0.543 4.894 4.350 0.001 0.000 0.261 310 E C 0.372 177.083 176.600 0.185 0.000 1.076 310 E CA 0.127 56.645 56.400 0.197 0.000 0.905 310 E CB 0.548 30.399 29.700 0.252 0.000 0.984 310 E HN 0.181 nan 8.360 nan 0.000 0.427 311 S N 2.599 118.379 115.700 0.133 0.000 2.585 311 S HA 0.167 4.638 4.470 0.001 0.000 0.273 311 S C 0.363 175.005 174.600 0.069 0.000 1.339 311 S CA -0.690 57.551 58.200 0.068 0.000 1.028 311 S CB 0.381 63.630 63.200 0.082 0.000 0.906 311 S HN 0.411 nan 8.310 nan 0.000 0.528 312 L N 2.123 123.312 121.223 -0.057 0.000 2.514 312 L HA 0.063 4.404 4.340 0.001 0.000 0.280 312 L C 1.232 178.227 176.870 0.207 0.000 1.223 312 L CA -0.258 54.567 54.840 -0.025 0.000 0.864 312 L CB 0.077 42.144 42.059 0.014 0.000 1.118 312 L HN 0.654 nan 8.230 nan 0.000 0.494 313 V N 0.508 120.643 119.914 0.368 0.000 3.528 313 V HA 0.287 4.408 4.120 0.001 0.000 0.294 313 V C -0.341 175.930 176.094 0.296 0.000 1.404 313 V CA -0.164 62.306 62.300 0.284 0.000 1.065 313 V CB -0.436 31.547 31.823 0.267 0.000 0.904 313 V HN 0.726 nan 8.190 nan 0.000 0.435 314 Y N 0.386 120.773 120.300 0.144 0.000 2.573 314 Y HA 0.632 5.183 4.550 0.001 0.000 0.328 314 Y C -0.945 174.902 175.900 -0.088 0.000 1.170 314 Y CA 0.020 58.139 58.100 0.031 0.000 1.078 314 Y CB 1.453 39.952 38.460 0.066 0.000 1.341 314 Y HN 0.302 nan 8.280 nan 0.000 0.459 315 S N 3.168 118.039 115.700 -1.381 0.000 2.565 315 S HA 0.523 4.994 4.470 0.001 0.000 0.269 315 S C -1.731 171.606 174.600 -2.105 0.000 1.153 315 S CA -0.856 56.281 58.200 -1.771 0.000 0.835 315 S CB 1.904 64.516 63.200 -0.980 0.000 1.122 315 S HN 0.742 nan 8.310 nan 0.000 0.462 316 N N 0.210 117.406 118.700 -2.508 0.000 2.646 316 N HA 0.307 5.048 4.740 0.001 0.000 0.296 316 N C -1.713 173.202 175.510 -0.992 0.000 1.886 316 N CA -0.514 51.644 53.050 -1.487 0.000 0.855 316 N CB 0.095 37.847 38.487 -1.226 0.000 1.336 316 N HN 0.718 nan 8.380 nan 0.000 0.496 317 W N 1.714 122.673 121.300 -0.568 0.000 2.257 317 W HA 0.343 5.004 4.660 0.001 0.000 0.337 317 W C 1.158 177.598 176.519 -0.131 0.000 1.321 317 W CA -0.707 56.497 57.345 -0.236 0.000 1.267 317 W CB 0.474 29.824 29.460 -0.184 0.000 1.187 317 W HN 0.190 nan 8.180 nan 0.000 0.565 318 A N 5.227 128.208 122.820 0.267 0.000 2.406 318 A HA 0.339 4.659 4.320 0.001 0.000 0.243 318 A C -2.171 175.501 177.584 0.147 0.000 1.082 318 A CA -1.291 50.866 52.037 0.200 0.000 0.786 318 A CB -0.443 18.736 19.000 0.299 0.000 1.029 318 A HN 0.417 nan 8.150 nan 0.000 0.495 319 P HA 0.231 nan 4.420 nan 0.000 0.262 319 P C 0.989 178.312 177.300 0.040 0.000 1.182 319 P CA 2.016 65.146 63.100 0.050 0.000 0.761 319 P CB 0.523 32.244 31.700 0.035 0.000 0.795 320 G N 1.478 110.279 108.800 0.002 0.000 2.199 320 G HA2 -0.190 3.771 3.960 0.001 0.000 0.254 320 G HA3 -0.190 3.771 3.960 0.001 0.000 0.254 320 G C 0.111 174.973 174.900 -0.064 0.000 0.982 320 G CA -0.246 44.840 45.100 -0.024 0.000 0.632 320 G HN 0.513 nan 8.290 nan 0.000 0.529 321 E N 1.360 121.521 120.200 -0.065 0.000 2.248 321 E HA 0.509 4.859 4.350 0.001 0.000 0.272 321 E C -2.326 173.906 176.600 -0.613 0.000 1.008 321 E CA -1.886 54.405 56.400 -0.182 0.000 0.856 321 E CB 1.701 31.435 29.700 0.056 0.000 1.120 321 E HN 0.281 nan 8.360 nan 0.000 0.397 322 P HA 0.152 nan 4.420 nan 0.000 0.279 322 P C -0.093 177.038 177.300 -0.282 0.000 1.239 322 P CA -0.297 62.412 63.100 -0.652 0.000 0.789 322 P CB 0.704 31.871 31.700 -0.887 0.000 0.933 323 N N 0.431 119.057 118.700 -0.124 0.000 2.177 323 N HA -0.007 4.734 4.740 0.001 0.000 0.218 323 N C 0.084 175.580 175.510 -0.024 0.000 1.182 323 N CA -0.242 52.769 53.050 -0.065 0.000 0.882 323 N CB -0.781 37.685 38.487 -0.035 0.000 1.052 323 N HN 0.280 nan 8.380 nan 0.000 0.519 324 D N 0.877 121.278 120.400 0.000 0.000 2.720 324 D HA -0.256 4.385 4.640 0.001 0.000 0.229 324 D C -0.936 175.371 176.300 0.011 0.000 1.198 324 D CA 0.724 54.734 54.000 0.016 0.000 0.639 324 D CB -1.237 39.561 40.800 -0.003 0.000 1.003 324 D HN 0.472 nan 8.370 nan 0.000 0.411 325 D N -0.437 119.977 120.400 0.022 0.000 2.533 325 D HA 0.327 4.968 4.640 0.001 0.000 0.236 325 D C 1.704 178.016 176.300 0.020 0.000 1.137 325 D CA 1.868 55.881 54.000 0.022 0.000 0.867 325 D CB 0.134 40.956 40.800 0.037 0.000 1.170 325 D HN 0.513 nan 8.370 nan 0.000 0.474 326 G N 2.577 111.385 108.800 0.013 0.000 2.180 326 G HA2 -0.230 3.731 3.960 0.001 0.000 0.263 326 G HA3 -0.230 3.731 3.960 0.001 0.000 0.263 326 G C 1.087 175.990 174.900 0.005 0.000 0.989 326 G CA 0.629 45.736 45.100 0.011 0.000 0.692 326 G HN 1.633 nan 8.290 nan 0.000 0.526 327 G N -1.225 107.576 108.800 0.001 0.000 2.203 327 G HA2 0.051 4.012 3.960 0.001 0.000 0.263 327 G HA3 0.051 4.012 3.960 0.001 0.000 0.263 327 G C 0.768 175.663 174.900 -0.009 0.000 1.012 327 G CA 1.650 46.746 45.100 -0.007 0.000 0.749 327 G HN 2.409 nan 8.290 nan 0.000 0.512 328 S N -1.436 114.264 115.700 0.001 0.000 2.901 328 S HA 0.487 4.958 4.470 0.001 0.000 0.248 328 S C -0.258 174.348 174.600 0.009 0.000 1.021 328 S CA -0.319 57.881 58.200 -0.001 0.000 1.090 328 S CB 0.586 63.790 63.200 0.006 0.000 1.039 328 S HN 0.438 nan 8.310 nan 0.000 0.514 329 E N 1.154 121.364 120.200 0.018 0.000 2.141 329 E HA 0.336 4.687 4.350 0.001 0.000 0.259 329 E C -0.957 175.669 176.600 0.043 0.000 0.883 329 E CA -0.466 55.963 56.400 0.048 0.000 0.744 329 E CB 1.164 30.915 29.700 0.085 0.000 1.150 329 E HN 0.166 nan 8.360 nan 0.000 0.420 330 D N 1.100 121.489 120.400 -0.019 0.000 2.469 330 D HA 0.110 4.751 4.640 0.001 0.000 0.213 330 D C 0.008 176.252 176.300 -0.093 0.000 1.135 330 D CA 0.070 54.004 54.000 -0.110 0.000 0.834 330 D CB 0.428 41.107 40.800 -0.203 0.000 1.009 330 D HN 0.255 nan 8.370 nan 0.000 0.507 331 c N 0.046 118.617 118.600 -0.048 0.000 2.423 331 c HA 0.735 5.306 4.570 0.001 0.000 0.378 331 c C 0.097 174.275 174.090 0.146 0.000 1.244 331 c CA -0.602 55.642 56.329 -0.141 0.000 1.978 331 c CB 2.098 44.347 42.510 -0.435 0.000 2.252 331 c HN -0.092 nan 8.230 nan 0.000 0.526 332 V N 1.499 121.476 119.914 0.104 0.000 2.709 332 V HA 0.500 4.621 4.120 0.001 0.000 0.308 332 V C -0.465 175.645 176.094 0.027 0.000 1.062 332 V CA -0.420 61.906 62.300 0.044 0.000 0.901 332 V CB 1.667 33.372 31.823 -0.196 0.000 1.003 332 V HN 0.987 nan 8.190 nan 0.000 0.425 333 E N 4.632 124.766 120.200 -0.109 0.000 2.277 333 E HA 0.747 5.098 4.350 0.001 0.000 0.266 333 E C -1.245 175.085 176.600 -0.450 0.000 0.901 333 E CA -0.838 55.419 56.400 -0.240 0.000 0.782 333 E CB 3.180 32.730 29.700 -0.250 0.000 1.228 333 E HN 0.628 nan 8.360 nan 0.000 0.424 334 I N 3.043 123.377 120.570 -0.392 0.000 2.378 334 I HA 0.357 4.528 4.170 0.001 0.000 0.291 334 I C -1.188 174.817 176.117 -0.186 0.000 0.992 334 I CA -0.952 60.158 61.300 -0.316 0.000 1.154 334 I CB 0.525 38.394 38.000 -0.219 0.000 1.315 334 I HN 0.523 nan 8.210 nan 0.000 0.448 335 F N 3.698 123.673 119.950 0.041 0.000 2.352 335 F HA 0.228 4.756 4.527 0.002 0.000 0.304 335 F C 2.119 177.925 175.800 0.011 0.000 1.215 335 F CA -0.462 57.549 58.000 0.018 0.000 1.121 335 F CB 0.278 39.300 39.000 0.036 0.000 1.329 335 F HN 0.564 nan 8.300 nan 0.000 0.528 336 T N -2.483 112.210 114.554 0.232 0.000 3.007 336 T HA -0.160 4.191 4.350 0.001 0.000 0.270 336 T C 1.072 175.834 174.700 0.104 0.000 1.107 336 T CA 1.170 63.337 62.100 0.111 0.000 1.118 336 T CB -0.682 68.223 68.868 0.061 0.000 0.889 336 T HN 0.561 nan 8.240 nan 0.000 0.506 337 N N 1.290 120.078 118.700 0.147 0.000 2.398 337 N HA 0.237 4.978 4.740 0.001 0.000 0.188 337 N C 1.554 177.138 175.510 0.124 0.000 1.122 337 N CA 0.618 53.735 53.050 0.112 0.000 0.866 337 N CB -0.446 38.101 38.487 0.099 0.000 0.970 337 N HN 0.590 nan 8.380 nan 0.000 0.462 338 G N -0.572 108.321 108.800 0.155 0.000 2.199 338 G HA2 -0.280 3.681 3.960 0.001 0.000 0.254 338 G HA3 -0.280 3.681 3.960 0.001 0.000 0.254 338 G C -0.118 174.887 174.900 0.175 0.000 0.982 338 G CA 0.304 45.489 45.100 0.142 0.000 0.632 338 G HN 0.382 nan 8.290 nan 0.000 0.529 339 K N -0.354 120.167 120.400 0.202 0.000 2.138 339 K HA 0.514 4.835 4.320 0.001 0.000 0.251 339 K C 0.050 176.772 176.600 0.204 0.000 1.015 339 K CA -0.549 55.832 56.287 0.157 0.000 0.917 339 K CB 0.527 33.170 32.500 0.238 0.000 1.021 339 K HN 0.212 nan 8.250 nan 0.000 0.485 340 W N 0.371 121.549 121.300 -0.203 0.000 2.578 340 W HA 0.376 5.038 4.660 0.003 0.000 0.346 340 W C 0.196 176.651 176.519 -0.107 0.000 1.075 340 W CA -0.728 56.412 57.345 -0.341 0.000 1.233 340 W CB 0.294 29.367 29.460 -0.645 0.000 1.358 340 W HN 0.545 nan 8.180 nan 0.000 0.574 341 N N 1.477 120.215 118.700 0.063 0.000 2.455 341 N HA 0.132 4.873 4.740 0.001 0.000 0.285 341 N C -1.564 174.066 175.510 0.201 0.000 1.080 341 N CA -0.464 52.688 53.050 0.170 0.000 0.932 341 N CB 1.147 39.651 38.487 0.027 0.000 1.610 341 N HN 0.325 nan 8.380 nan 0.000 0.493 342 D N 1.654 122.211 120.400 0.262 0.000 2.389 342 D HA 0.332 4.973 4.640 0.001 0.000 0.247 342 D C -0.182 176.223 176.300 0.174 0.000 1.128 342 D CA 0.086 54.227 54.000 0.234 0.000 0.884 342 D CB 1.215 42.157 40.800 0.237 0.000 1.194 342 D HN 0.451 nan 8.370 nan 0.000 0.441 343 R N 0.609 121.218 120.500 0.181 0.000 2.836 343 R HA 0.675 5.016 4.340 0.001 0.000 0.269 343 R C -1.232 175.163 176.300 0.158 0.000 1.010 343 R CA -0.830 55.371 56.100 0.168 0.000 0.930 343 R CB 1.774 32.185 30.300 0.185 0.000 1.218 343 R HN 0.560 nan 8.270 nan 0.000 0.473 344 A N 1.210 124.113 122.820 0.137 0.000 2.520 344 A HA 0.121 4.442 4.320 0.001 0.000 0.245 344 A C 0.810 178.482 177.584 0.148 0.000 1.072 344 A CA -0.177 51.922 52.037 0.103 0.000 0.761 344 A CB -0.268 18.786 19.000 0.090 0.000 1.004 344 A HN 0.963 nan 8.150 nan 0.000 0.499 345 c N 2.295 120.915 118.600 0.033 0.000 2.449 345 c HA 0.005 4.576 4.570 0.001 0.000 0.283 345 c C 2.469 176.634 174.090 0.125 0.000 1.453 345 c CA 0.796 57.105 56.329 -0.035 0.000 1.779 345 c CB -1.448 40.944 42.510 -0.197 0.000 1.779 345 c HN 0.993 nan 8.230 nan 0.000 0.546 346 G N 0.229 109.111 108.800 0.135 0.000 2.650 346 G HA2 -0.018 3.943 3.960 0.001 0.000 0.214 346 G HA3 -0.018 3.943 3.960 0.001 0.000 0.214 346 G C 0.619 175.636 174.900 0.195 0.000 1.136 346 G CA 0.236 45.421 45.100 0.142 0.000 0.789 346 G HN 0.477 nan 8.290 nan 0.000 0.536 347 E N 0.591 120.952 120.200 0.268 0.000 2.392 347 E HA 0.247 4.598 4.350 0.001 0.000 0.259 347 E C -0.153 176.618 176.600 0.286 0.000 1.108 347 E CA 0.055 56.593 56.400 0.229 0.000 0.916 347 E CB 0.888 30.695 29.700 0.178 0.000 0.989 347 E HN 0.156 nan 8.360 nan 0.000 0.432 348 K N 2.240 122.721 120.400 0.134 0.000 2.213 348 K HA 0.379 4.700 4.320 0.001 0.000 0.270 348 K C 0.107 176.663 176.600 -0.072 0.000 1.002 348 K CA -0.609 55.743 56.287 0.109 0.000 0.868 348 K CB 1.217 33.771 32.500 0.090 0.000 1.093 348 K HN 0.122 nan 8.250 nan 0.000 0.454 349 R N 1.679 122.069 120.500 -0.183 0.000 2.836 349 R HA 0.330 4.671 4.340 0.001 0.000 0.269 349 R C -0.782 175.437 176.300 -0.135 0.000 1.010 349 R CA -1.369 54.514 56.100 -0.362 0.000 0.930 349 R CB 1.039 30.706 30.300 -1.054 0.000 1.218 349 R HN 0.434 nan 8.270 nan 0.000 0.473 350 L N 1.508 122.660 121.223 -0.118 0.000 2.578 350 L HA 0.009 4.349 4.340 0.001 0.000 0.279 350 L C -0.525 176.319 176.870 -0.043 0.000 1.227 350 L CA 0.485 55.288 54.840 -0.062 0.000 0.900 350 L CB 0.472 42.485 42.059 -0.077 0.000 1.144 350 L HN 0.270 nan 8.230 nan 0.000 0.496 351 V N 6.605 126.485 119.914 -0.056 0.000 2.408 351 V HA 0.330 4.451 4.120 0.001 0.000 0.267 351 V C -0.095 175.939 176.094 -0.100 0.000 1.047 351 V CA -0.397 61.872 62.300 -0.052 0.000 0.937 351 V CB 1.028 32.793 31.823 -0.096 0.000 0.999 351 V HN 0.543 nan 8.190 nan 0.000 0.472 352 V N 4.743 124.628 119.914 -0.047 0.000 2.525 352 V HA 0.432 4.552 4.120 0.001 0.000 0.299 352 V C -0.161 175.925 176.094 -0.014 0.000 1.034 352 V CA -0.495 61.783 62.300 -0.037 0.000 0.863 352 V CB 1.742 33.527 31.823 -0.064 0.000 0.999 352 V HN 0.942 nan 8.190 nan 0.000 0.423 353 c N 3.755 122.344 118.600 -0.017 0.000 2.397 353 c HA 0.774 5.345 4.570 0.001 0.000 0.343 353 c C 0.190 174.146 174.090 -0.222 0.000 1.188 353 c CA -0.781 55.443 56.329 -0.175 0.000 1.992 353 c CB 1.217 43.520 42.510 -0.344 0.000 2.358 353 c HN 1.017 nan 8.230 nan 0.000 0.518 354 E N 0.746 120.702 120.200 -0.407 0.000 2.212 354 E HA 0.793 5.144 4.350 0.001 0.000 0.268 354 E C -1.605 174.568 176.600 -0.711 0.000 0.902 354 E CA -0.321 55.843 56.400 -0.393 0.000 0.779 354 E CB 1.304 30.852 29.700 -0.253 0.000 1.172 354 E HN 0.514 nan 8.360 nan 0.000 0.409 355 F N 0.000 119.882 119.950 -0.114 0.000 2.286 355 F HA 0.000 4.527 4.527 0.000 0.000 0.279 355 F CA 0.000 57.952 58.000 -0.079 0.000 1.383 355 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574