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_A 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 0.000 176.001 176.000 0.002 0.000 1.003 210 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 210 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 211 V N 1.836 121.751 119.914 0.001 0.000 2.515 211 V HA -0.183 3.939 4.120 0.004 0.000 0.250 211 V C 1.980 178.076 176.094 0.004 0.000 1.058 211 V CA 2.365 64.666 62.300 0.001 0.000 1.064 211 V CB -0.343 31.480 31.823 0.000 0.000 0.675 211 V HN 0.337 nan 8.190 nan 0.000 0.461 212 E N 0.774 120.977 120.200 0.004 0.000 2.153 212 E HA -0.171 4.182 4.350 0.004 0.000 0.194 212 E C 2.068 178.673 176.600 0.007 0.000 0.988 212 E CA 1.601 58.004 56.400 0.005 0.000 0.811 212 E CB -0.300 29.402 29.700 0.003 0.000 0.746 212 E HN 0.558 nan 8.360 nan 0.000 0.466 213 A N 0.096 122.920 122.820 0.008 0.000 1.903 213 A HA 0.051 4.373 4.320 0.004 0.000 0.213 213 A C 2.206 179.799 177.584 0.015 0.000 1.185 213 A CA 0.701 52.745 52.037 0.011 0.000 0.628 213 A CB -0.570 18.436 19.000 0.009 0.000 0.830 213 A HN 0.360 nan 8.150 nan 0.000 0.446 214 L N -0.534 120.695 121.223 0.010 0.000 2.201 214 L HA -0.191 4.151 4.340 0.004 0.000 0.212 214 L C 2.694 179.572 176.870 0.012 0.000 1.105 214 L CA 1.762 56.607 54.840 0.009 0.000 0.775 214 L CB -0.141 41.920 42.059 0.002 0.000 0.913 214 L HN 0.644 nan 8.230 nan 0.000 0.440 215 Q N -0.862 118.946 119.800 0.013 0.000 2.187 215 Q HA -0.109 4.233 4.340 0.004 0.000 0.199 215 Q C 1.960 177.977 176.000 0.028 0.000 0.957 215 Q CA 1.226 57.038 55.803 0.016 0.000 0.857 215 Q CB -0.090 28.655 28.738 0.011 0.000 0.929 215 Q HN 0.520 nan 8.270 nan 0.000 0.453 216 G N 0.289 109.107 108.800 0.030 0.000 2.471 216 G HA2 -0.250 3.712 3.960 0.004 0.000 0.219 216 G HA3 -0.250 3.712 3.960 0.004 0.000 0.219 216 G C 1.220 176.167 174.900 0.079 0.000 1.125 216 G CA 0.432 45.557 45.100 0.040 0.000 0.775 216 G HN 0.358 nan 8.290 nan 0.000 0.548 217 Q N -0.468 119.373 119.800 0.067 0.000 2.096 217 Q HA 0.003 4.345 4.340 0.004 0.000 0.197 217 Q C 2.775 178.814 176.000 0.065 0.000 0.964 217 Q CA 0.847 56.697 55.803 0.078 0.000 0.838 217 Q CB 0.021 28.781 28.738 0.036 0.000 0.906 217 Q HN 0.364 nan 8.270 nan 0.000 0.444 218 V N 0.851 120.790 119.914 0.040 0.000 2.358 218 V HA -0.253 3.869 4.120 0.004 0.000 0.246 218 V C 2.035 178.160 176.094 0.052 0.000 1.047 218 V CA 1.725 64.040 62.300 0.025 0.000 1.035 218 V CB -0.415 31.413 31.823 0.008 0.000 0.658 218 V HN 0.385 nan 8.190 nan 0.000 0.452 219 Q N -1.077 118.765 119.800 0.069 0.000 2.224 219 Q HA -0.199 4.143 4.340 0.004 0.000 0.203 219 Q C 2.159 178.244 176.000 0.142 0.000 0.970 219 Q CA 1.489 57.340 55.803 0.082 0.000 0.865 219 Q CB -0.207 28.566 28.738 0.057 0.000 0.922 219 Q HN 0.804 nan 8.270 nan 0.000 0.445 220 H N -0.158 118.928 119.070 0.027 0.000 2.395 220 H HA -0.099 4.459 4.556 0.003 0.000 0.299 220 H C 2.060 177.419 175.328 0.051 0.000 1.070 220 H CA 0.521 56.590 56.048 0.035 0.000 1.356 220 H CB 0.348 30.126 29.762 0.025 0.000 1.401 220 H HN 0.148 nan 8.280 nan 0.000 0.524 221 L N 1.256 122.526 121.223 0.078 0.000 2.056 221 L HA -0.169 4.173 4.340 0.004 0.000 0.207 221 L C 2.386 179.318 176.870 0.104 0.000 1.078 221 L CA 1.531 56.374 54.840 0.005 0.000 0.749 221 L CB -0.572 41.467 42.059 -0.033 0.000 0.901 221 L HN 0.350 nan 8.230 nan 0.000 0.433 222 Q N -1.127 118.742 119.800 0.114 0.000 2.124 222 Q HA -0.199 4.143 4.340 0.004 0.000 0.202 222 Q C 2.226 178.342 176.000 0.194 0.000 0.977 222 Q CA 1.599 57.498 55.803 0.160 0.000 0.850 222 Q CB -0.297 28.507 28.738 0.110 0.000 0.901 222 Q HN 0.674 nan 8.270 nan 0.000 0.429 223 A N 1.026 123.946 122.820 0.166 0.000 1.877 223 A HA -0.130 4.193 4.320 0.004 0.000 0.216 223 A C 2.284 179.968 177.584 0.166 0.000 1.186 223 A CA 1.653 53.781 52.037 0.152 0.000 0.620 223 A CB -0.805 18.291 19.000 0.159 0.000 0.822 223 A HN 0.406 nan 8.150 nan 0.000 0.443 224 A N -1.396 121.545 122.820 0.203 0.000 1.898 224 A HA -0.020 4.302 4.320 0.004 0.000 0.216 224 A C 2.045 179.808 177.584 0.300 0.000 1.181 224 A CA 1.592 53.769 52.037 0.234 0.000 0.620 224 A CB -0.700 18.399 19.000 0.165 0.000 0.819 224 A HN 0.674 nan 8.150 nan 0.000 0.442 225 F N 0.874 120.892 119.950 0.113 0.000 2.171 225 F HA -0.110 4.419 4.527 0.004 0.000 0.300 225 F C 2.642 178.509 175.800 0.113 0.000 1.090 225 F CA 1.579 59.641 58.000 0.102 0.000 1.293 225 F CB -0.424 38.596 39.000 0.034 0.000 1.013 225 F HN 0.238 nan 8.300 nan 0.000 0.486 226 S N -0.445 115.244 115.700 -0.019 0.000 2.382 226 S HA -0.261 4.211 4.470 0.004 0.000 0.228 226 S C 2.165 176.680 174.600 -0.140 0.000 1.027 226 S CA 1.534 59.664 58.200 -0.118 0.000 0.991 226 S CB -0.579 62.627 63.200 0.010 0.000 0.823 226 S HN 0.712 nan 8.310 nan 0.000 0.469 227 Q N -1.127 118.631 119.800 -0.070 0.000 2.083 227 Q HA -0.117 4.225 4.340 0.004 0.000 0.198 227 Q C 1.620 177.492 176.000 -0.214 0.000 0.969 227 Q CA 1.482 57.209 55.803 -0.127 0.000 0.838 227 Q CB -0.293 28.378 28.738 -0.112 0.000 0.900 227 Q HN 0.738 nan 8.270 nan 0.000 0.436 228 Y N 0.461 120.667 120.300 -0.158 0.000 2.421 228 Y HA -0.122 4.431 4.550 0.004 0.000 0.292 228 Y C 2.325 178.088 175.900 -0.229 0.000 1.136 228 Y CA 0.917 58.925 58.100 -0.155 0.000 1.255 228 Y CB 0.192 38.587 38.460 -0.109 0.000 0.991 228 Y HN 0.015 nan 8.280 nan 0.000 0.552 229 K N 0.961 121.200 120.400 -0.270 0.000 2.025 229 K HA -0.130 4.192 4.320 0.004 0.000 0.207 229 K C 1.764 178.279 176.600 -0.140 0.000 1.049 229 K CA 1.407 57.516 56.287 -0.297 0.000 0.933 229 K CB -0.194 32.045 32.500 -0.435 0.000 0.714 229 K HN 0.293 nan 8.250 nan 0.000 0.438 230 K N 0.256 120.578 120.400 -0.131 0.000 2.057 230 K HA -0.077 4.245 4.320 0.004 0.000 0.207 230 K C 2.076 178.650 176.600 -0.043 0.000 1.049 230 K CA 1.190 57.431 56.287 -0.078 0.000 0.931 230 K CB -0.146 32.296 32.500 -0.096 0.000 0.714 230 K HN -0.085 nan 8.250 nan 0.000 0.440 231 V N 1.738 121.601 119.914 -0.085 0.000 2.343 231 V HA -0.247 3.876 4.120 0.004 0.000 0.247 231 V C 2.413 178.533 176.094 0.044 0.000 1.051 231 V CA 2.138 64.412 62.300 -0.043 0.000 1.036 231 V CB -0.478 31.251 31.823 -0.157 0.000 0.654 231 V HN 0.381 nan 8.190 nan 0.000 0.451 232 E N 0.946 121.158 120.200 0.020 0.000 2.077 232 E HA -0.207 4.145 4.350 0.004 0.000 0.193 232 E C 1.907 178.528 176.600 0.034 0.000 0.989 232 E CA 1.662 58.080 56.400 0.030 0.000 0.800 232 E CB -0.537 29.166 29.700 0.006 0.000 0.746 232 E HN 0.588 nan 8.360 nan 0.000 0.452 233 L N -0.313 120.935 121.223 0.042 0.000 2.465 233 L HA 0.053 4.395 4.340 0.004 0.000 0.224 233 L C 0.690 177.623 176.870 0.105 0.000 1.145 233 L CA -0.158 54.718 54.840 0.058 0.000 0.834 233 L CB -0.289 41.802 42.059 0.053 0.000 0.944 233 L HN 0.105 nan 8.230 nan 0.000 0.451 234 F N 3.303 123.239 119.950 -0.024 0.000 2.411 234 F HA 0.327 4.855 4.527 0.002 0.000 0.355 234 F C -1.661 174.130 175.800 -0.015 0.000 1.117 234 F CA -2.410 55.578 58.000 -0.020 0.000 1.139 234 F CB 0.874 39.855 39.000 -0.031 0.000 1.120 234 F HN -0.174 nan 8.300 nan 0.000 0.493 235 P HA 0.182 nan 4.420 nan 0.000 0.302 235 P C -0.557 176.608 177.300 -0.225 0.000 1.455 235 P CA 0.153 62.897 63.100 -0.594 0.000 1.200 235 P CB 0.490 31.587 31.700 -1.005 0.000 1.586 236 N N 0.455 119.066 118.700 -0.148 0.000 2.235 236 N HA 0.177 4.919 4.740 0.004 0.000 0.209 236 N C 0.803 176.308 175.510 -0.009 0.000 1.122 236 N CA 0.340 53.343 53.050 -0.077 0.000 0.845 236 N CB 1.157 39.594 38.487 -0.082 0.000 1.004 236 N HN 0.201 nan 8.380 nan 0.000 0.499 237 G N -0.322 108.490 108.800 0.020 0.000 2.605 237 G HA2 0.579 4.541 3.960 0.004 0.000 0.296 237 G HA3 0.579 4.541 3.960 0.004 0.000 0.296 237 G C -1.162 173.795 174.900 0.095 0.000 1.304 237 G CA -0.227 44.917 45.100 0.073 0.000 0.941 237 G HN -0.155 nan 8.290 nan 0.000 0.475 238 Q N -0.174 119.710 119.800 0.139 0.000 2.289 238 Q HA 0.490 4.833 4.340 0.004 0.000 0.270 238 Q C -1.103 174.974 176.000 0.129 0.000 1.038 238 Q CA -0.602 55.289 55.803 0.146 0.000 0.812 238 Q CB 2.118 30.973 28.738 0.196 0.000 1.300 238 Q HN 0.575 nan 8.270 nan 0.000 0.427 239 S N 1.369 117.115 115.700 0.076 0.000 2.451 239 S HA 0.725 5.197 4.470 0.004 0.000 0.301 239 S C -1.122 173.495 174.600 0.027 0.000 1.116 239 S CA -0.512 57.705 58.200 0.029 0.000 1.093 239 S CB 1.073 64.281 63.200 0.015 0.000 1.017 239 S HN 0.391 nan 8.310 nan 0.000 0.482 240 V N 6.151 126.056 119.914 -0.015 0.000 2.610 240 V HA 0.681 4.803 4.120 0.004 0.000 0.298 240 V C 0.561 176.629 176.094 -0.044 0.000 1.067 240 V CA 0.779 63.076 62.300 -0.005 0.000 0.894 240 V CB 0.503 32.352 31.823 0.044 0.000 1.015 240 V HN 1.523 nan 8.190 nan 0.000 0.432 241 G N 6.118 114.902 108.800 -0.025 0.000 2.583 241 G HA2 -0.291 3.671 3.960 0.004 0.000 0.292 241 G HA3 -0.291 3.671 3.960 0.004 0.000 0.292 241 G C 0.395 175.274 174.900 -0.035 0.000 1.203 241 G CA 0.847 45.928 45.100 -0.031 0.000 0.987 241 G HN 0.910 nan 8.290 nan 0.000 0.554 242 E N 0.722 120.894 120.200 -0.046 0.000 2.476 242 E HA 0.214 4.566 4.350 0.004 0.000 0.196 242 E C 0.914 177.476 176.600 -0.064 0.000 1.029 242 E CA 0.106 56.483 56.400 -0.037 0.000 0.896 242 E CB 0.376 30.059 29.700 -0.027 0.000 1.012 242 E HN 0.439 nan 8.360 nan 0.000 0.475 243 K N 1.304 121.632 120.400 -0.120 0.000 2.118 243 K HA 0.440 4.763 4.320 0.004 0.000 0.254 243 K C -0.886 175.574 176.600 -0.232 0.000 0.961 243 K CA -0.417 55.744 56.287 -0.209 0.000 0.876 243 K CB 0.939 33.231 32.500 -0.346 0.000 1.077 243 K HN -0.084 nan 8.250 nan 0.000 0.440 244 I N 3.951 124.391 120.570 -0.218 0.000 2.478 244 I HA 0.280 4.453 4.170 0.004 0.000 0.287 244 I C -1.125 174.926 176.117 -0.110 0.000 1.042 244 I CA -0.855 60.379 61.300 -0.109 0.000 1.067 244 I CB 1.241 39.270 38.000 0.048 0.000 1.233 244 I HN 0.497 nan 8.210 nan 0.000 0.431 245 F N 5.272 125.273 119.950 0.084 0.000 2.399 245 F HA 0.562 5.090 4.527 0.002 0.000 0.334 245 F C 0.260 176.114 175.800 0.091 0.000 1.097 245 F CA -0.647 57.390 58.000 0.062 0.000 1.076 245 F CB 1.374 40.387 39.000 0.021 0.000 1.162 245 F HN 0.264 nan 8.300 nan 0.000 0.495 246 K N 1.296 121.885 120.400 0.315 0.000 2.553 246 K HA 0.324 4.646 4.320 0.004 0.000 0.250 246 K C -1.009 175.660 176.600 0.114 0.000 0.953 246 K CA -0.470 55.938 56.287 0.203 0.000 0.800 246 K CB 1.842 34.484 32.500 0.236 0.000 1.243 246 K HN 0.683 nan 8.250 nan 0.000 0.435 247 T N 1.908 116.476 114.554 0.024 0.000 2.882 247 T HA 0.443 4.795 4.350 0.004 0.000 0.287 247 T C 0.957 175.573 174.700 -0.140 0.000 0.992 247 T CA 0.072 62.135 62.100 -0.062 0.000 1.076 247 T CB 1.290 70.109 68.868 -0.083 0.000 0.961 247 T HN 0.651 nan 8.240 nan 0.000 0.490 248 A N 2.625 125.273 122.820 -0.287 0.000 2.123 248 A HA 0.448 4.770 4.320 0.004 0.000 0.214 248 A C 1.906 179.124 177.584 -0.610 0.000 1.152 248 A CA 1.070 52.788 52.037 -0.531 0.000 0.728 248 A CB -0.872 17.547 19.000 -0.967 0.000 0.814 248 A HN 1.812 nan 8.150 nan 0.000 0.464 249 G N -1.771 106.777 108.800 -0.421 0.000 2.241 249 G HA2 -0.251 3.712 3.960 0.004 0.000 0.244 249 G HA3 -0.251 3.712 3.960 0.004 0.000 0.244 249 G C 0.156 174.984 174.900 -0.120 0.000 0.998 249 G CA 0.440 45.404 45.100 -0.227 0.000 0.621 249 G HN 1.177 nan 8.290 nan 0.000 0.519 250 F N 0.331 120.287 119.950 0.011 0.000 2.613 250 F HA 0.890 5.420 4.527 0.005 0.000 0.342 250 F C 0.260 176.071 175.800 0.018 0.000 1.066 250 F CA -1.812 56.195 58.000 0.012 0.000 1.002 250 F CB 0.928 39.937 39.000 0.015 0.000 1.319 250 F HN 0.574 nan 8.300 nan 0.000 0.495 251 V N -0.999 119.138 119.914 0.372 0.000 2.769 251 V HA 0.846 4.968 4.120 0.004 0.000 0.312 251 V C -0.762 175.485 176.094 0.256 0.000 1.058 251 V CA -0.936 61.509 62.300 0.242 0.000 0.952 251 V CB 1.524 33.417 31.823 0.117 0.000 1.019 251 V HN 0.952 nan 8.190 nan 0.000 0.445 252 K N 2.530 123.074 120.400 0.240 0.000 2.607 252 K HA 0.542 4.864 4.320 0.004 0.000 0.287 252 K C -3.085 173.688 176.600 0.288 0.000 0.996 252 K CA -1.691 54.723 56.287 0.212 0.000 0.876 252 K CB 2.788 35.408 32.500 0.200 0.000 1.496 252 K HN 0.454 nan 8.250 nan 0.000 0.415 253 P HA 0.057 nan 4.420 nan 0.000 0.272 253 P C 0.101 177.519 177.300 0.196 0.000 1.240 253 P CA -0.256 63.018 63.100 0.290 0.000 0.791 253 P CB 0.335 32.133 31.700 0.164 0.000 0.978 254 F N 1.592 121.435 119.950 -0.179 0.000 2.063 254 F HA -0.293 4.236 4.527 0.003 0.000 0.298 254 F C 2.062 177.728 175.800 -0.222 0.000 1.109 254 F CA 2.460 60.133 58.000 -0.545 0.000 1.212 254 F CB -1.196 37.326 39.000 -0.797 0.000 0.973 254 F HN 0.219 nan 8.300 nan 0.000 0.480 255 T N -0.072 114.445 114.554 -0.062 0.000 2.665 255 T HA -0.255 4.097 4.350 0.004 0.000 0.268 255 T C 1.681 176.289 174.700 -0.153 0.000 1.035 255 T CA 2.036 64.070 62.100 -0.110 0.000 1.151 255 T CB -0.399 68.481 68.868 0.020 0.000 0.862 255 T HN 0.343 nan 8.240 nan 0.000 0.438 256 E N 0.846 121.003 120.200 -0.073 0.000 2.106 256 E HA 0.082 4.434 4.350 0.004 0.000 0.192 256 E C 2.458 179.028 176.600 -0.050 0.000 0.984 256 E CA 0.885 57.262 56.400 -0.039 0.000 0.806 256 E CB -0.299 29.407 29.700 0.010 0.000 0.750 256 E HN 0.474 nan 8.360 nan 0.000 0.458 257 A N 0.963 123.740 122.820 -0.073 0.000 1.877 257 A HA -0.304 4.018 4.320 0.004 0.000 0.216 257 A C 2.170 179.643 177.584 -0.185 0.000 1.186 257 A CA 1.810 53.812 52.037 -0.058 0.000 0.620 257 A CB -0.595 18.398 19.000 -0.013 0.000 0.822 257 A HN 0.264 nan 8.150 nan 0.000 0.443 258 Q N -1.036 118.520 119.800 -0.407 0.000 2.084 258 Q HA -0.184 4.158 4.340 0.004 0.000 0.202 258 Q C 1.984 177.859 176.000 -0.209 0.000 0.978 258 Q CA 1.712 57.264 55.803 -0.419 0.000 0.844 258 Q CB -0.224 28.105 28.738 -0.682 0.000 0.898 258 Q HN 0.525 nan 8.270 nan 0.000 0.426 259 L N 0.490 121.621 121.223 -0.154 0.000 2.093 259 L HA -0.131 4.212 4.340 0.004 0.000 0.208 259 L C 2.024 178.874 176.870 -0.034 0.000 1.085 259 L CA 1.418 56.213 54.840 -0.075 0.000 0.755 259 L CB -0.377 41.651 42.059 -0.051 0.000 0.904 259 L HN 0.294 nan 8.230 nan 0.000 0.435 260 L N -1.734 119.480 121.223 -0.015 0.000 2.046 260 L HA -0.299 4.043 4.340 0.004 0.000 0.208 260 L C 2.572 179.462 176.870 0.033 0.000 1.077 260 L CA 1.543 56.407 54.840 0.040 0.000 0.747 260 L CB -0.664 41.455 42.059 0.099 0.000 0.896 260 L HN 0.381 nan 8.230 nan 0.000 0.432 261 c N -0.721 117.865 118.600 -0.023 0.000 2.453 261 c HA -0.148 4.424 4.570 0.004 0.000 0.277 261 c C 3.063 177.124 174.090 -0.049 0.000 1.262 261 c CA 1.390 57.682 56.329 -0.061 0.000 1.718 261 c CB -1.106 41.315 42.510 -0.148 0.000 2.031 261 c HN 0.667 nan 8.230 nan 0.000 0.480 262 T N -0.574 113.948 114.554 -0.053 0.000 2.746 262 T HA -0.236 4.116 4.350 0.004 0.000 0.267 262 T C 1.611 176.318 174.700 0.013 0.000 1.039 262 T CA 1.413 63.495 62.100 -0.030 0.000 1.142 262 T CB -0.535 68.310 68.868 -0.039 0.000 0.866 262 T HN 0.629 nan 8.240 nan 0.000 0.444 263 Q N 0.922 120.734 119.800 0.020 0.000 2.224 263 Q HA 0.157 4.499 4.340 0.004 0.000 0.203 263 Q C 2.443 178.485 176.000 0.069 0.000 0.970 263 Q CA 1.143 56.969 55.803 0.037 0.000 0.865 263 Q CB -0.300 28.458 28.738 0.032 0.000 0.922 263 Q HN 0.746 nan 8.270 nan 0.000 0.445 264 A N -0.341 122.545 122.820 0.111 0.000 2.238 264 A HA 0.290 4.612 4.320 0.004 0.000 0.208 264 A C 1.389 179.127 177.584 0.256 0.000 1.177 264 A CA 0.774 52.922 52.037 0.185 0.000 0.804 264 A CB -0.098 19.075 19.000 0.288 0.000 0.823 264 A HN 0.432 nan 8.150 nan 0.000 0.482 265 G N -2.652 106.255 108.800 0.179 0.000 2.141 265 G HA2 0.064 4.027 3.960 0.004 0.000 0.231 265 G HA3 0.064 4.027 3.960 0.004 0.000 0.231 265 G C 0.645 175.658 174.900 0.188 0.000 0.984 265 G CA 0.331 45.534 45.100 0.172 0.000 0.660 265 G HN 1.459 nan 8.290 nan 0.000 0.525 266 G N -0.966 107.867 108.800 0.055 0.000 3.247 266 G HA2 0.902 4.864 3.960 0.004 0.000 0.199 266 G HA3 0.902 4.864 3.960 0.004 0.000 0.199 266 G C -0.449 174.301 174.900 -0.249 0.000 1.172 266 G CA 0.498 45.439 45.100 -0.265 0.000 0.844 266 G HN 1.275 nan 8.290 nan 0.000 0.619 267 Q N -1.504 118.089 119.800 -0.344 0.000 2.648 267 Q HA 0.591 4.933 4.340 0.004 0.000 0.300 267 Q C -1.265 174.619 176.000 -0.194 0.000 0.954 267 Q CA -0.959 54.722 55.803 -0.202 0.000 0.757 267 Q CB 1.420 30.089 28.738 -0.114 0.000 1.482 267 Q HN 0.405 nan 8.270 nan 0.000 0.437 268 L N 1.529 122.682 121.223 -0.117 0.000 2.483 268 L HA 0.360 4.702 4.340 0.004 0.000 0.276 268 L C 0.419 177.292 176.870 0.006 0.000 1.213 268 L CA -0.111 54.689 54.840 -0.067 0.000 0.843 268 L CB 0.556 42.581 42.059 -0.057 0.000 1.107 268 L HN 0.877 nan 8.230 nan 0.000 0.487 269 A N 2.540 125.389 122.820 0.050 0.000 2.580 269 A HA 0.145 4.467 4.320 0.004 0.000 0.244 269 A C 0.232 177.896 177.584 0.134 0.000 1.045 269 A CA 0.270 52.409 52.037 0.170 0.000 0.761 269 A CB -0.185 18.791 19.000 -0.041 0.000 0.962 269 A HN 0.643 nan 8.150 nan 0.000 0.512 270 S N 5.034 120.881 115.700 0.245 0.000 2.158 270 S HA 0.396 4.869 4.470 0.004 0.000 0.160 270 S C -2.890 171.868 174.600 0.263 0.000 1.693 270 S CA -0.835 57.487 58.200 0.204 0.000 1.251 270 S CB 0.868 64.149 63.200 0.135 0.000 1.153 270 S HN 0.590 nan 8.310 nan 0.000 0.439 271 P HA 0.225 nan 4.420 nan 0.000 0.266 271 P C 0.215 177.696 177.300 0.302 0.000 1.215 271 P CA -0.060 63.231 63.100 0.318 0.000 0.763 271 P CB 0.450 32.365 31.700 0.357 0.000 0.806 272 R N 1.235 121.793 120.500 0.098 0.000 2.432 272 R HA 0.233 4.575 4.340 0.004 0.000 0.260 272 R C 0.353 176.549 176.300 -0.173 0.000 0.935 272 R CA 0.118 56.261 56.100 0.071 0.000 1.080 272 R CB 0.334 30.640 30.300 0.010 0.000 1.155 272 R HN 0.616 nan 8.270 nan 0.000 0.531 273 S N -2.749 112.604 115.700 -0.579 0.000 2.636 273 S HA 0.432 4.904 4.470 0.004 0.000 0.268 273 S C 0.441 174.467 174.600 -0.956 0.000 1.159 273 S CA -0.437 57.303 58.200 -0.768 0.000 0.815 273 S CB 1.183 64.223 63.200 -0.267 0.000 1.130 273 S HN -0.054 nan 8.310 nan 0.000 0.471 274 A N 0.937 123.425 122.820 -0.553 0.000 1.933 274 A HA 0.294 4.616 4.320 0.004 0.000 0.218 274 A C 2.301 179.816 177.584 -0.116 0.000 1.175 274 A CA 2.155 54.063 52.037 -0.214 0.000 0.628 274 A CB -1.619 17.372 19.000 -0.015 0.000 0.814 274 A HN 1.626 nan 8.150 nan 0.000 0.444 275 A N -0.133 122.628 122.820 -0.098 0.000 1.898 275 A HA -0.157 4.165 4.320 0.004 0.000 0.216 275 A C 1.939 179.530 177.584 0.012 0.000 1.181 275 A CA 1.553 53.573 52.037 -0.029 0.000 0.620 275 A CB -0.505 18.482 19.000 -0.022 0.000 0.819 275 A HN 0.627 nan 8.150 nan 0.000 0.442 276 E N -0.548 119.651 120.200 -0.001 0.000 2.072 276 E HA -0.212 4.140 4.350 0.004 0.000 0.191 276 E C 1.943 178.638 176.600 0.159 0.000 0.985 276 E CA 1.245 57.743 56.400 0.163 0.000 0.801 276 E CB -0.263 29.534 29.700 0.161 0.000 0.750 276 E HN 0.684 nan 8.360 nan 0.000 0.452 277 N N 0.762 119.479 118.700 0.028 0.000 2.166 277 N HA -0.147 4.595 4.740 0.004 0.000 0.186 277 N C 1.678 177.213 175.510 0.042 0.000 1.019 277 N CA 1.428 54.522 53.050 0.074 0.000 0.856 277 N CB -0.048 38.541 38.487 0.171 0.000 0.993 277 N HN 0.138 nan 8.380 nan 0.000 0.426 278 A N 0.066 122.910 122.820 0.039 0.000 1.930 278 A HA 0.100 4.422 4.320 0.004 0.000 0.217 278 A C 2.279 179.884 177.584 0.035 0.000 1.175 278 A CA 1.634 53.693 52.037 0.036 0.000 0.627 278 A CB -1.038 17.982 19.000 0.033 0.000 0.815 278 A HN 0.417 nan 8.150 nan 0.000 0.443 279 A N -0.362 122.499 122.820 0.068 0.000 1.898 279 A HA -0.011 4.311 4.320 0.004 0.000 0.216 279 A C 2.109 179.705 177.584 0.021 0.000 1.181 279 A CA 1.684 53.788 52.037 0.112 0.000 0.620 279 A CB -0.606 18.548 19.000 0.256 0.000 0.819 279 A HN 0.721 nan 8.150 nan 0.000 0.442 280 L N 0.030 121.144 121.223 -0.182 0.000 2.083 280 L HA -0.178 4.164 4.340 0.004 0.000 0.209 280 L C 2.478 179.225 176.870 -0.205 0.000 1.083 280 L CA 2.646 57.200 54.840 -0.477 0.000 0.752 280 L CB -0.795 40.783 42.059 -0.802 0.000 0.899 280 L HN 0.624 nan 8.230 nan 0.000 0.433 281 Q N -0.921 118.823 119.800 -0.093 0.000 2.135 281 Q HA -0.275 4.067 4.340 0.004 0.000 0.204 281 Q C 2.121 178.110 176.000 -0.018 0.000 0.981 281 Q CA 1.965 57.750 55.803 -0.030 0.000 0.856 281 Q CB -0.149 28.600 28.738 0.018 0.000 0.902 281 Q HN 0.697 nan 8.270 nan 0.000 0.425 282 Q N 0.021 119.816 119.800 -0.010 0.000 2.135 282 Q HA -0.159 4.183 4.340 0.004 0.000 0.204 282 Q C 2.184 178.181 176.000 -0.005 0.000 0.981 282 Q CA 1.480 57.286 55.803 0.006 0.000 0.856 282 Q CB -0.057 28.696 28.738 0.026 0.000 0.902 282 Q HN 0.456 nan 8.270 nan 0.000 0.425 283 L N -0.335 120.873 121.223 -0.026 0.000 2.072 283 L HA -0.138 4.204 4.340 0.004 0.000 0.205 283 L C 2.320 179.164 176.870 -0.042 0.000 1.079 283 L CA 0.602 55.422 54.840 -0.034 0.000 0.752 283 L CB -0.380 41.651 42.059 -0.047 0.000 0.906 283 L HN 0.096 nan 8.230 nan 0.000 0.436 284 V N -0.610 119.274 119.914 -0.050 0.000 2.295 284 V HA -0.231 3.891 4.120 0.004 0.000 0.246 284 V C 2.449 178.536 176.094 -0.011 0.000 1.049 284 V CA 1.406 63.684 62.300 -0.036 0.000 1.024 284 V CB -0.203 31.601 31.823 -0.032 0.000 0.648 284 V HN 0.178 nan 8.190 nan 0.000 0.447 285 V N 0.358 120.271 119.914 -0.002 0.000 2.343 285 V HA -0.262 3.860 4.120 0.004 0.000 0.247 285 V C 2.708 178.802 176.094 0.001 0.000 1.051 285 V CA 2.051 64.355 62.300 0.007 0.000 1.036 285 V CB -1.107 30.723 31.823 0.013 0.000 0.654 285 V HN 0.563 nan 8.190 nan 0.000 0.451 286 A N -0.718 122.099 122.820 -0.005 0.000 1.933 286 A HA -0.173 4.149 4.320 0.004 0.000 0.218 286 A C 2.201 179.775 177.584 -0.017 0.000 1.175 286 A CA 1.509 53.540 52.037 -0.010 0.000 0.628 286 A CB -0.284 18.707 19.000 -0.016 0.000 0.814 286 A HN 0.413 nan 8.150 nan 0.000 0.444 287 K N -1.145 119.242 120.400 -0.022 0.000 2.379 287 K HA 0.011 4.333 4.320 0.004 0.000 0.194 287 K C 0.265 176.859 176.600 -0.011 0.000 1.031 287 K CA 0.438 56.711 56.287 -0.023 0.000 1.037 287 K CB -0.235 32.244 32.500 -0.034 0.000 0.824 287 K HN 0.511 nan 8.250 nan 0.000 0.516 288 N N 2.294 120.991 118.700 -0.006 0.000 2.714 288 N HA -0.173 4.569 4.740 0.004 0.000 0.253 288 N C -1.480 174.033 175.510 0.005 0.000 1.024 288 N CA 0.638 53.689 53.050 0.002 0.000 0.726 288 N CB -0.517 37.971 38.487 0.002 0.000 0.908 288 N HN 0.096 nan 8.380 nan 0.000 0.542 289 E N -0.583 119.618 120.200 0.001 0.000 2.307 289 E HA 0.468 4.820 4.350 0.004 0.000 0.280 289 E C -0.468 176.126 176.600 -0.011 0.000 0.900 289 E CA -0.377 56.022 56.400 -0.002 0.000 0.790 289 E CB 1.248 30.942 29.700 -0.011 0.000 1.261 289 E HN 0.388 nan 8.360 nan 0.000 0.405 290 A N 2.097 124.921 122.820 0.006 0.000 2.531 290 A HA 0.530 4.852 4.320 0.004 0.000 0.236 290 A C 0.144 177.656 177.584 -0.121 0.000 1.062 290 A CA 0.510 52.537 52.037 -0.016 0.000 0.760 290 A CB 0.307 19.336 19.000 0.048 0.000 0.995 290 A HN 0.572 nan 8.150 nan 0.000 0.501 291 A N 1.373 124.103 122.820 -0.150 0.000 2.354 291 A HA 0.777 5.099 4.320 0.004 0.000 0.321 291 A C -0.667 176.816 177.584 -0.169 0.000 1.125 291 A CA -0.542 51.402 52.037 -0.154 0.000 0.799 291 A CB 0.517 19.452 19.000 -0.108 0.000 1.293 291 A HN 0.659 nan 8.150 nan 0.000 0.452 292 F N 0.433 120.348 119.950 -0.059 0.000 2.375 292 F HA 0.530 5.059 4.527 0.004 0.000 0.333 292 F C 0.523 176.273 175.800 -0.083 0.000 1.104 292 F CA -0.298 57.685 58.000 -0.029 0.000 1.149 292 F CB 0.946 40.011 39.000 0.108 0.000 1.190 292 F HN 0.360 nan 8.300 nan 0.000 0.533 293 L N 1.113 122.420 121.223 0.139 0.000 2.347 293 L HA 0.356 4.698 4.340 0.004 0.000 0.268 293 L C 1.200 178.145 176.870 0.125 0.000 1.019 293 L CA -0.462 54.353 54.840 -0.041 0.000 0.806 293 L CB 1.455 43.297 42.059 -0.361 0.000 1.339 293 L HN 0.671 nan 8.230 nan 0.000 0.463 294 S N -0.796 114.966 115.700 0.103 0.000 2.446 294 S HA 0.068 4.541 4.470 0.004 0.000 0.225 294 S C 0.670 175.415 174.600 0.240 0.000 1.016 294 S CA -0.059 58.266 58.200 0.208 0.000 0.943 294 S CB -0.143 63.150 63.200 0.153 0.000 0.786 294 S HN 0.409 nan 8.310 nan 0.000 0.508 295 M N 3.131 122.798 119.600 0.112 0.000 2.245 295 M HA 0.397 4.879 4.480 0.004 0.000 0.344 295 M C 0.452 176.834 176.300 0.136 0.000 1.170 295 M CA 0.482 55.834 55.300 0.088 0.000 1.135 295 M CB 0.672 33.260 32.600 -0.019 0.000 1.574 295 M HN 0.445 nan 8.290 nan 0.000 0.452 296 T N -2.175 112.455 114.554 0.126 0.000 2.816 296 T HA 0.646 4.998 4.350 0.004 0.000 0.299 296 T C -0.955 173.595 174.700 -0.249 0.000 1.230 296 T CA -0.924 61.170 62.100 -0.010 0.000 1.007 296 T CB 1.678 70.408 68.868 -0.231 0.000 1.289 296 T HN 0.746 nan 8.240 nan 0.000 0.508 297 D N 0.050 120.093 120.400 -0.596 0.000 2.804 297 D HA 0.258 4.900 4.640 0.004 0.000 0.308 297 D C 0.808 176.876 176.300 -0.388 0.000 1.371 297 D CA -0.496 53.082 54.000 -0.702 0.000 0.823 297 D CB 0.102 40.087 40.800 -1.358 0.000 1.126 297 D HN 0.344 nan 8.370 nan 0.000 0.467 298 S N 0.403 115.948 115.700 -0.258 0.000 2.402 298 S HA -0.124 4.348 4.470 0.004 0.000 0.229 298 S C 1.670 176.193 174.600 -0.128 0.000 1.021 298 S CA 0.825 58.922 58.200 -0.171 0.000 0.974 298 S CB 0.218 63.339 63.200 -0.131 0.000 0.800 298 S HN 0.412 nan 8.310 nan 0.000 0.484 299 K N 0.685 121.014 120.400 -0.118 0.000 2.007 299 K HA -0.004 4.319 4.320 0.004 0.000 0.206 299 K C -0.285 176.262 176.600 -0.089 0.000 1.047 299 K CA 1.047 57.285 56.287 -0.082 0.000 0.937 299 K CB 0.144 32.607 32.500 -0.061 0.000 0.718 299 K HN 0.158 nan 8.250 nan 0.000 0.438 300 T N 1.603 116.086 114.554 -0.117 0.000 2.930 300 T HA 0.092 4.444 4.350 0.004 0.000 0.313 300 T C -1.513 173.092 174.700 -0.160 0.000 1.019 300 T CA -0.636 61.399 62.100 -0.109 0.000 1.004 300 T CB 1.502 70.323 68.868 -0.079 0.000 0.987 300 T HN 0.126 nan 8.240 nan 0.000 0.456 301 E N 1.925 122.036 120.200 -0.148 0.000 2.652 301 E HA 0.275 4.627 4.350 0.004 0.000 0.255 301 E C 1.408 177.910 176.600 -0.162 0.000 0.952 301 E CA 1.723 58.019 56.400 -0.172 0.000 0.947 301 E CB -0.290 29.341 29.700 -0.114 0.000 0.912 301 E HN 0.924 nan 8.360 nan 0.000 0.489 302 G N 4.107 112.776 108.800 -0.218 0.000 2.195 302 G HA2 -0.335 3.627 3.960 0.004 0.000 0.246 302 G HA3 -0.335 3.627 3.960 0.004 0.000 0.246 302 G C 0.248 175.106 174.900 -0.069 0.000 0.984 302 G CA 0.453 45.487 45.100 -0.110 0.000 0.633 302 G HN 0.612 nan 8.290 nan 0.000 0.525 303 K N 0.543 120.836 120.400 -0.178 0.000 2.527 303 K HA 0.630 4.952 4.320 0.004 0.000 0.240 303 K C -0.551 175.960 176.600 -0.150 0.000 0.989 303 K CA -0.970 55.277 56.287 -0.068 0.000 0.985 303 K CB 0.081 32.552 32.500 -0.049 0.000 1.221 303 K HN -0.029 nan 8.250 nan 0.000 0.458 304 F N 2.112 122.085 119.950 0.039 0.000 2.443 304 F HA 0.214 4.745 4.527 0.005 0.000 0.353 304 F C 1.066 176.822 175.800 -0.074 0.000 1.101 304 F CA 0.326 58.336 58.000 0.018 0.000 1.226 304 F CB 1.449 40.528 39.000 0.132 0.000 1.140 304 F HN 0.464 nan 8.300 nan 0.000 0.557 305 T N -0.252 114.314 114.554 0.021 0.000 2.896 305 T HA 0.548 4.900 4.350 0.004 0.000 0.297 305 T C -0.898 173.738 174.700 -0.106 0.000 1.108 305 T CA -0.949 61.095 62.100 -0.094 0.000 1.004 305 T CB 0.916 69.776 68.868 -0.013 0.000 1.159 305 T HN 0.237 nan 8.240 nan 0.000 0.499 306 Y N 1.779 122.145 120.300 0.110 0.000 2.296 306 Y HA 0.292 4.843 4.550 0.003 0.000 0.343 306 Y C -0.924 175.020 175.900 0.073 0.000 1.292 306 Y CA -1.808 56.345 58.100 0.089 0.000 1.490 306 Y CB 0.015 38.521 38.460 0.075 0.000 1.359 306 Y HN 0.447 nan 8.280 nan 0.000 0.599 307 P HA -0.161 nan 4.420 nan 0.000 0.223 307 P C 0.958 178.328 177.300 0.116 0.000 1.144 307 P CA 1.959 65.145 63.100 0.144 0.000 0.783 307 P CB -0.258 31.508 31.700 0.110 0.000 0.771 308 T N -5.301 109.339 114.554 0.143 0.000 3.148 308 T HA 0.297 4.650 4.350 0.004 0.000 0.253 308 T C 1.604 176.365 174.700 0.102 0.000 1.134 308 T CA 0.714 62.877 62.100 0.104 0.000 1.051 308 T CB -0.786 68.139 68.868 0.095 0.000 0.959 308 T HN 0.248 nan 8.240 nan 0.000 0.525 309 G N 1.218 110.086 108.800 0.114 0.000 2.195 309 G HA2 -0.272 3.690 3.960 0.004 0.000 0.246 309 G HA3 -0.272 3.690 3.960 0.004 0.000 0.246 309 G C -0.116 174.843 174.900 0.098 0.000 0.984 309 G CA 0.185 45.333 45.100 0.081 0.000 0.633 309 G HN 0.909 nan 8.290 nan 0.000 0.525 310 E N 1.271 121.570 120.200 0.165 0.000 2.383 310 E HA 0.516 4.868 4.350 0.004 0.000 0.264 310 E C 0.365 177.070 176.600 0.175 0.000 1.050 310 E CA 0.040 56.560 56.400 0.199 0.000 0.896 310 E CB 0.419 30.284 29.700 0.275 0.000 0.982 310 E HN 0.186 nan 8.360 nan 0.000 0.424 311 S N 2.953 118.730 115.700 0.129 0.000 2.592 311 S HA 0.196 4.669 4.470 0.004 0.000 0.271 311 S C 0.241 174.885 174.600 0.073 0.000 1.326 311 S CA -0.696 57.543 58.200 0.064 0.000 1.024 311 S CB 0.461 63.709 63.200 0.080 0.000 0.921 311 S HN 0.418 nan 8.310 nan 0.000 0.527 312 L N 2.131 123.331 121.223 -0.039 0.000 2.514 312 L HA 0.056 4.398 4.340 0.004 0.000 0.280 312 L C 1.212 178.209 176.870 0.211 0.000 1.223 312 L CA -0.185 54.661 54.840 0.010 0.000 0.864 312 L CB 0.108 42.191 42.059 0.040 0.000 1.118 312 L HN 0.640 nan 8.230 nan 0.000 0.494 313 V N 0.326 120.453 119.914 0.355 0.000 3.477 313 V HA 0.302 4.424 4.120 0.004 0.000 0.297 313 V C -0.371 175.898 176.094 0.292 0.000 1.433 313 V CA -0.191 62.275 62.300 0.276 0.000 1.052 313 V CB -0.314 31.666 31.823 0.262 0.000 0.895 313 V HN 0.720 nan 8.190 nan 0.000 0.438 314 Y N 0.439 120.822 120.300 0.138 0.000 2.573 314 Y HA 0.663 5.214 4.550 0.002 0.000 0.328 314 Y C -0.987 174.843 175.900 -0.117 0.000 1.170 314 Y CA 0.047 58.160 58.100 0.023 0.000 1.078 314 Y CB 1.617 40.117 38.460 0.068 0.000 1.341 314 Y HN 0.316 nan 8.280 nan 0.000 0.459 315 S N 3.054 117.858 115.700 -1.492 0.000 2.552 315 S HA 0.468 4.940 4.470 0.004 0.000 0.272 315 S C -1.768 171.563 174.600 -2.114 0.000 1.150 315 S CA -0.889 56.173 58.200 -1.896 0.000 0.849 315 S CB 1.781 64.337 63.200 -1.074 0.000 1.113 315 S HN 0.747 nan 8.310 nan 0.000 0.458 316 N N 0.264 117.458 118.700 -2.511 0.000 2.628 316 N HA 0.301 5.043 4.740 0.004 0.000 0.299 316 N C -1.606 173.332 175.510 -0.953 0.000 1.834 316 N CA -0.513 51.667 53.050 -1.449 0.000 0.871 316 N CB 0.099 37.876 38.487 -1.183 0.000 1.377 316 N HN 0.726 nan 8.380 nan 0.000 0.493 317 W N 1.626 122.590 121.300 -0.559 0.000 2.257 317 W HA 0.317 4.980 4.660 0.004 0.000 0.337 317 W C 1.097 177.548 176.519 -0.113 0.000 1.321 317 W CA -0.724 56.496 57.345 -0.209 0.000 1.267 317 W CB 0.527 29.892 29.460 -0.158 0.000 1.187 317 W HN 0.187 nan 8.180 nan 0.000 0.565 318 A N 5.186 128.185 122.820 0.299 0.000 2.351 318 A HA 0.395 4.717 4.320 0.004 0.000 0.257 318 A C -2.217 175.461 177.584 0.157 0.000 1.087 318 A CA -1.448 50.718 52.037 0.215 0.000 0.798 318 A CB -0.312 18.876 19.000 0.314 0.000 1.033 318 A HN 0.405 nan 8.150 nan 0.000 0.488 319 P HA 0.203 nan 4.420 nan 0.000 0.260 319 P C 0.963 178.291 177.300 0.047 0.000 1.172 319 P CA 2.182 65.315 63.100 0.056 0.000 0.760 319 P CB 0.452 32.174 31.700 0.038 0.000 0.773 320 G N 1.437 110.245 108.800 0.012 0.000 2.175 320 G HA2 -0.169 3.793 3.960 0.004 0.000 0.244 320 G HA3 -0.169 3.793 3.960 0.004 0.000 0.244 320 G C 0.024 174.897 174.900 -0.046 0.000 0.982 320 G CA -0.322 44.771 45.100 -0.011 0.000 0.641 320 G HN 0.511 nan 8.290 nan 0.000 0.527 321 E N 0.852 121.017 120.200 -0.059 0.000 2.235 321 E HA 0.555 4.908 4.350 0.004 0.000 0.265 321 E C -2.533 173.719 176.600 -0.580 0.000 0.940 321 E CA -1.858 54.428 56.400 -0.190 0.000 0.819 321 E CB 2.208 31.917 29.700 0.015 0.000 1.206 321 E HN 0.232 nan 8.360 nan 0.000 0.409 322 P HA 0.184 nan 4.420 nan 0.000 0.282 322 P C -0.127 176.991 177.300 -0.304 0.000 1.249 322 P CA -0.294 62.383 63.100 -0.706 0.000 0.806 322 P CB 0.768 31.878 31.700 -0.982 0.000 0.984 323 N N 0.115 118.727 118.700 -0.147 0.000 2.159 323 N HA 0.004 4.746 4.740 0.004 0.000 0.217 323 N C -0.052 175.436 175.510 -0.037 0.000 1.223 323 N CA -0.206 52.797 53.050 -0.079 0.000 0.896 323 N CB -0.707 37.751 38.487 -0.047 0.000 1.064 323 N HN 0.262 nan 8.380 nan 0.000 0.518 324 D N 1.048 121.440 120.400 -0.013 0.000 2.735 324 D HA -0.226 4.416 4.640 0.004 0.000 0.235 324 D C -0.998 175.304 176.300 0.003 0.000 1.175 324 D CA 0.670 54.673 54.000 0.005 0.000 0.683 324 D CB -1.179 39.614 40.800 -0.013 0.000 1.008 324 D HN 0.426 nan 8.370 nan 0.000 0.416 325 D N -0.137 120.272 120.400 0.014 0.000 2.455 325 D HA 0.297 4.939 4.640 0.004 0.000 0.241 325 D C 1.662 177.971 176.300 0.015 0.000 1.138 325 D CA 1.488 55.497 54.000 0.015 0.000 0.877 325 D CB 0.438 41.254 40.800 0.027 0.000 1.187 325 D HN 0.621 nan 8.370 nan 0.000 0.451 326 G N 2.532 111.337 108.800 0.010 0.000 2.189 326 G HA2 -0.291 3.671 3.960 0.004 0.000 0.267 326 G HA3 -0.291 3.671 3.960 0.004 0.000 0.267 326 G C 0.987 175.888 174.900 0.002 0.000 0.975 326 G CA 0.500 45.605 45.100 0.008 0.000 0.644 326 G HN 1.433 nan 8.290 nan 0.000 0.537 327 G N -1.295 107.504 108.800 -0.002 0.000 2.176 327 G HA2 0.151 4.113 3.960 0.004 0.000 0.252 327 G HA3 0.151 4.113 3.960 0.004 0.000 0.252 327 G C 0.513 175.406 174.900 -0.012 0.000 1.024 327 G CA 1.437 46.531 45.100 -0.010 0.000 0.755 327 G HN 2.446 nan 8.290 nan 0.000 0.507 328 S N -1.353 114.345 115.700 -0.003 0.000 2.630 328 S HA 0.476 4.948 4.470 0.004 0.000 0.173 328 S C -0.638 173.969 174.600 0.011 0.000 1.048 328 S CA -0.497 57.701 58.200 -0.004 0.000 1.172 328 S CB 0.597 63.797 63.200 -0.000 0.000 1.638 328 S HN 0.393 nan 8.310 nan 0.000 0.429 329 E N 1.141 121.353 120.200 0.020 0.000 2.437 329 E HA 0.285 4.637 4.350 0.004 0.000 0.238 329 E C -0.955 175.687 176.600 0.070 0.000 0.969 329 E CA -0.457 55.977 56.400 0.057 0.000 0.759 329 E CB 1.017 30.765 29.700 0.081 0.000 1.283 329 E HN 0.239 nan 8.360 nan 0.000 0.416 330 D N 0.845 121.251 120.400 0.010 0.000 2.398 330 D HA 0.099 4.741 4.640 0.004 0.000 0.210 330 D C 0.095 176.385 176.300 -0.017 0.000 1.094 330 D CA 0.101 54.071 54.000 -0.049 0.000 0.839 330 D CB 0.370 41.073 40.800 -0.162 0.000 0.963 330 D HN 0.235 nan 8.370 nan 0.000 0.506 331 c N -0.000 118.600 118.600 0.001 0.000 2.531 331 c HA 0.724 5.296 4.570 0.004 0.000 0.369 331 c C 0.063 174.249 174.090 0.160 0.000 1.258 331 c CA -0.639 55.630 56.329 -0.099 0.000 1.876 331 c CB 2.149 44.437 42.510 -0.370 0.000 2.256 331 c HN -0.079 nan 8.230 nan 0.000 0.510 332 V N 1.555 121.546 119.914 0.128 0.000 2.656 332 V HA 0.537 4.660 4.120 0.004 0.000 0.307 332 V C -0.488 175.624 176.094 0.030 0.000 1.051 332 V CA -0.439 61.878 62.300 0.029 0.000 0.893 332 V CB 1.688 33.359 31.823 -0.253 0.000 0.999 332 V HN 0.993 nan 8.190 nan 0.000 0.426 333 E N 4.353 124.460 120.200 -0.154 0.000 2.256 333 E HA 0.749 5.101 4.350 0.004 0.000 0.267 333 E C -1.231 175.086 176.600 -0.471 0.000 0.892 333 E CA -0.838 55.380 56.400 -0.303 0.000 0.775 333 E CB 3.172 32.649 29.700 -0.372 0.000 1.207 333 E HN 0.641 nan 8.360 nan 0.000 0.420 334 I N 3.072 123.402 120.570 -0.399 0.000 2.378 334 I HA 0.367 4.540 4.170 0.004 0.000 0.291 334 I C -1.236 174.777 176.117 -0.174 0.000 0.992 334 I CA -0.975 60.147 61.300 -0.297 0.000 1.154 334 I CB 0.510 38.392 38.000 -0.196 0.000 1.315 334 I HN 0.522 nan 8.210 nan 0.000 0.448 335 F N 3.836 123.811 119.950 0.042 0.000 2.399 335 F HA 0.198 4.726 4.527 0.002 0.000 0.313 335 F C 2.129 177.937 175.800 0.013 0.000 1.202 335 F CA -0.414 57.597 58.000 0.019 0.000 1.192 335 F CB 0.533 39.556 39.000 0.037 0.000 1.256 335 F HN 0.582 nan 8.300 nan 0.000 0.558 336 T N -2.376 112.313 114.554 0.224 0.000 3.025 336 T HA -0.182 4.170 4.350 0.004 0.000 0.270 336 T C 1.026 175.786 174.700 0.101 0.000 1.126 336 T CA 1.265 63.430 62.100 0.108 0.000 1.105 336 T CB -0.694 68.210 68.868 0.060 0.000 0.884 336 T HN 0.578 nan 8.240 nan 0.000 0.522 337 N N 1.010 119.796 118.700 0.143 0.000 2.336 337 N HA 0.235 4.977 4.740 0.004 0.000 0.189 337 N C 1.547 177.134 175.510 0.127 0.000 1.113 337 N CA 0.535 53.650 53.050 0.109 0.000 0.858 337 N CB -0.357 38.184 38.487 0.090 0.000 0.970 337 N HN 0.589 nan 8.380 nan 0.000 0.471 338 G N -0.233 108.662 108.800 0.158 0.000 2.205 338 G HA2 -0.285 3.677 3.960 0.004 0.000 0.261 338 G HA3 -0.285 3.677 3.960 0.004 0.000 0.261 338 G C -0.074 174.944 174.900 0.198 0.000 0.980 338 G CA 0.287 45.478 45.100 0.153 0.000 0.632 338 G HN 0.372 nan 8.290 nan 0.000 0.533 339 K N -0.350 120.189 120.400 0.232 0.000 2.126 339 K HA 0.455 4.777 4.320 0.004 0.000 0.257 339 K C -0.002 176.768 176.600 0.284 0.000 1.007 339 K CA -0.448 55.968 56.287 0.215 0.000 0.928 339 K CB 0.610 33.277 32.500 0.278 0.000 1.013 339 K HN 0.204 nan 8.250 nan 0.000 0.473 340 W N 0.572 121.798 121.300 -0.124 0.000 2.516 340 W HA 0.352 5.015 4.660 0.005 0.000 0.343 340 W C 0.315 176.821 176.519 -0.022 0.000 1.094 340 W CA -0.712 56.481 57.345 -0.254 0.000 1.250 340 W CB 0.248 29.375 29.460 -0.555 0.000 1.308 340 W HN 0.533 nan 8.180 nan 0.000 0.588 341 N N 1.525 120.289 118.700 0.107 0.000 2.369 341 N HA 0.135 4.878 4.740 0.004 0.000 0.287 341 N C -1.496 174.119 175.510 0.175 0.000 1.067 341 N CA -0.482 52.669 53.050 0.168 0.000 0.888 341 N CB 1.264 39.741 38.487 -0.017 0.000 1.616 341 N HN 0.338 nan 8.380 nan 0.000 0.482 342 D N 1.419 121.942 120.400 0.205 0.000 2.345 342 D HA 0.351 4.993 4.640 0.004 0.000 0.247 342 D C -0.170 176.211 176.300 0.134 0.000 1.108 342 D CA -0.011 54.093 54.000 0.173 0.000 0.894 342 D CB 1.442 42.335 40.800 0.155 0.000 1.203 342 D HN 0.533 nan 8.370 nan 0.000 0.430 343 R N 0.600 121.192 120.500 0.154 0.000 2.739 343 R HA 0.618 4.960 4.340 0.004 0.000 0.271 343 R C -1.490 174.907 176.300 0.161 0.000 1.010 343 R CA -0.737 55.449 56.100 0.143 0.000 0.897 343 R CB 1.558 31.933 30.300 0.124 0.000 1.236 343 R HN 0.511 nan 8.270 nan 0.000 0.466 344 A N 1.904 124.804 122.820 0.133 0.000 2.524 344 A HA 0.125 4.448 4.320 0.004 0.000 0.250 344 A C 0.984 178.669 177.584 0.169 0.000 1.078 344 A CA -0.049 52.054 52.037 0.110 0.000 0.761 344 A CB -0.441 18.612 19.000 0.089 0.000 1.012 344 A HN 0.969 nan 8.150 nan 0.000 0.500 345 c N 2.376 121.012 118.600 0.059 0.000 2.409 345 c HA -0.078 4.494 4.570 0.004 0.000 0.288 345 c C 2.501 176.678 174.090 0.145 0.000 1.395 345 c CA 1.152 57.477 56.329 -0.006 0.000 1.792 345 c CB -1.456 40.946 42.510 -0.181 0.000 1.847 345 c HN 0.995 nan 8.230 nan 0.000 0.534 346 G N -0.011 108.878 108.800 0.147 0.000 2.712 346 G HA2 -0.002 3.960 3.960 0.004 0.000 0.212 346 G HA3 -0.002 3.960 3.960 0.004 0.000 0.212 346 G C 0.603 175.621 174.900 0.196 0.000 1.142 346 G CA 0.159 45.348 45.100 0.149 0.000 0.789 346 G HN 0.484 nan 8.290 nan 0.000 0.535 347 E N 0.630 120.984 120.200 0.258 0.000 2.392 347 E HA 0.231 4.584 4.350 0.004 0.000 0.256 347 E C -0.207 176.550 176.600 0.262 0.000 1.145 347 E CA 0.106 56.628 56.400 0.203 0.000 0.929 347 E CB 0.853 30.636 29.700 0.138 0.000 0.998 347 E HN 0.171 nan 8.360 nan 0.000 0.442 348 K N 2.079 122.558 120.400 0.132 0.000 2.211 348 K HA 0.377 4.699 4.320 0.004 0.000 0.275 348 K C 0.135 176.718 176.600 -0.027 0.000 1.024 348 K CA -0.595 55.770 56.287 0.129 0.000 0.887 348 K CB 1.196 33.755 32.500 0.098 0.000 1.084 348 K HN 0.105 nan 8.250 nan 0.000 0.463 349 R N 1.623 122.079 120.500 -0.073 0.000 2.867 349 R HA 0.343 4.686 4.340 0.004 0.000 0.268 349 R C -0.825 175.449 176.300 -0.042 0.000 1.014 349 R CA -1.376 54.566 56.100 -0.263 0.000 0.946 349 R CB 1.031 30.765 30.300 -0.943 0.000 1.208 349 R HN 0.424 nan 8.270 nan 0.000 0.477 350 L N 1.428 122.612 121.223 -0.065 0.000 2.540 350 L HA 0.033 4.375 4.340 0.004 0.000 0.276 350 L C -0.552 176.323 176.870 0.009 0.000 1.212 350 L CA 0.470 55.299 54.840 -0.019 0.000 0.893 350 L CB 0.510 42.538 42.059 -0.052 0.000 1.138 350 L HN 0.260 nan 8.230 nan 0.000 0.491 351 V N 6.541 126.452 119.914 -0.005 0.000 2.385 351 V HA 0.370 4.492 4.120 0.004 0.000 0.269 351 V C -0.134 175.916 176.094 -0.074 0.000 1.043 351 V CA -0.417 61.879 62.300 -0.008 0.000 0.906 351 V CB 1.166 32.980 31.823 -0.015 0.000 0.995 351 V HN 0.546 nan 8.190 nan 0.000 0.467 352 V N 4.808 124.702 119.914 -0.033 0.000 2.525 352 V HA 0.437 4.559 4.120 0.004 0.000 0.299 352 V C -0.181 175.910 176.094 -0.005 0.000 1.034 352 V CA -0.475 61.809 62.300 -0.026 0.000 0.863 352 V CB 1.825 33.614 31.823 -0.058 0.000 0.999 352 V HN 0.956 nan 8.190 nan 0.000 0.423 353 c N 3.690 122.292 118.600 0.003 0.000 2.399 353 c HA 0.796 5.368 4.570 0.004 0.000 0.348 353 c C 0.138 174.149 174.090 -0.131 0.000 1.183 353 c CA -0.763 55.484 56.329 -0.137 0.000 2.023 353 c CB 1.320 43.652 42.510 -0.298 0.000 2.361 353 c HN 1.015 nan 8.230 nan 0.000 0.521 354 E N 0.520 120.518 120.200 -0.337 0.000 2.227 354 E HA 0.803 5.155 4.350 0.004 0.000 0.268 354 E C -1.649 174.572 176.600 -0.631 0.000 0.907 354 E CA -0.339 55.885 56.400 -0.293 0.000 0.786 354 E CB 1.382 30.972 29.700 -0.184 0.000 1.191 354 E HN 0.523 nan 8.360 nan 0.000 0.411 355 F N 0.000 119.891 119.950 -0.098 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.957 58.000 -0.071 0.000 1.383 355 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574