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 2rie_1_B DATA FIRST_RESID 208 DATA SEQUENCE RQQVEALQGQ VQHLQAAFSQ YKKVELFPNG QSVGEKIFKT AGFVKPFTEA DATA SEQUENCE QLLcTQAGGQ LASPRSAAEN AALQQLVVAK NEAAFLSMTD SKTEGKFTYP DATA SEQUENCE TGESLVYSNW APGEPNDDGG SEDcVEIFTN GKWNDRAcGE KRLVVcEF 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 208 R HA 0.000 nan 4.340 nan 0.000 0.208 208 R C 0.000 176.299 176.300 -0.002 0.000 0.893 208 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 208 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 209 Q N 1.300 121.099 119.800 -0.002 0.000 2.062 209 Q HA -0.241 4.100 4.340 0.001 0.000 0.209 209 Q C 1.494 177.492 176.000 -0.003 0.000 0.996 209 Q CA 2.569 58.370 55.803 -0.003 0.000 0.859 209 Q CB -0.075 28.661 28.738 -0.003 0.000 0.920 209 Q HN 0.522 nan 8.270 nan 0.000 0.415 210 Q N -0.714 119.084 119.800 -0.003 0.000 2.364 210 Q HA -0.111 4.230 4.340 0.001 0.000 0.209 210 Q C 1.999 177.998 176.000 -0.003 0.000 0.977 210 Q CA 1.220 57.020 55.803 -0.004 0.000 0.885 210 Q CB 0.229 28.965 28.738 -0.005 0.000 0.941 210 Q HN 0.297 nan 8.270 nan 0.000 0.464 211 V N 0.171 120.084 119.914 -0.002 0.000 2.446 211 V HA -0.167 3.954 4.120 0.001 0.000 0.244 211 V C 2.066 178.160 176.094 0.000 0.000 1.039 211 V CA 1.555 63.855 62.300 -0.001 0.000 1.045 211 V CB -0.273 31.549 31.823 -0.001 0.000 0.681 211 V HN 0.254 nan 8.190 nan 0.000 0.459 212 E N 1.722 121.922 120.200 0.000 0.000 2.012 212 E HA -0.229 4.122 4.350 0.001 0.000 0.197 212 E C 2.137 178.738 176.600 0.002 0.000 1.007 212 E CA 2.174 58.575 56.400 0.002 0.000 0.816 212 E CB -0.649 29.052 29.700 0.001 0.000 0.762 212 E HN 0.437 nan 8.360 nan 0.000 0.451 213 A N 0.159 122.979 122.820 0.000 0.000 2.019 213 A HA -0.113 4.208 4.320 0.001 0.000 0.219 213 A C 2.191 179.776 177.584 0.002 0.000 1.164 213 A CA 1.432 53.468 52.037 -0.001 0.000 0.644 213 A CB -0.715 18.282 19.000 -0.005 0.000 0.805 213 A HN 0.391 nan 8.150 nan 0.000 0.449 214 L N -0.126 121.097 121.223 0.001 0.000 2.141 214 L HA -0.165 4.176 4.340 0.001 0.000 0.209 214 L C 2.393 179.268 176.870 0.009 0.000 1.094 214 L CA 2.000 56.841 54.840 0.003 0.000 0.763 214 L CB -0.627 41.431 42.059 -0.001 0.000 0.908 214 L HN 0.505 nan 8.230 nan 0.000 0.437 215 Q N -1.125 118.680 119.800 0.009 0.000 2.119 215 Q HA -0.093 4.248 4.340 0.001 0.000 0.201 215 Q C 2.093 178.107 176.000 0.024 0.000 0.972 215 Q CA 1.236 57.047 55.803 0.014 0.000 0.847 215 Q CB -0.476 28.269 28.738 0.011 0.000 0.903 215 Q HN 0.650 nan 8.270 nan 0.000 0.433 216 G N 0.768 109.582 108.800 0.023 0.000 2.408 216 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 216 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 216 G C 1.266 176.200 174.900 0.057 0.000 1.150 216 G CA 0.368 45.488 45.100 0.034 0.000 0.776 216 G HN 0.267 nan 8.290 nan 0.000 0.542 217 Q N -0.216 119.610 119.800 0.042 0.000 2.079 217 Q HA -0.015 4.326 4.340 0.001 0.000 0.200 217 Q C 2.825 178.875 176.000 0.084 0.000 0.974 217 Q CA 1.101 56.941 55.803 0.060 0.000 0.840 217 Q CB -0.169 28.585 28.738 0.026 0.000 0.898 217 Q HN 0.386 nan 8.270 nan 0.000 0.430 218 V N 1.070 121.012 119.914 0.048 0.000 2.358 218 V HA -0.283 3.838 4.120 0.001 0.000 0.246 218 V C 2.306 178.427 176.094 0.045 0.000 1.047 218 V CA 2.005 64.324 62.300 0.033 0.000 1.035 218 V CB -0.545 31.286 31.823 0.013 0.000 0.658 218 V HN 0.398 nan 8.190 nan 0.000 0.452 219 Q N -0.383 119.451 119.800 0.057 0.000 2.124 219 Q HA -0.293 4.048 4.340 0.001 0.000 0.202 219 Q C 2.235 178.280 176.000 0.074 0.000 0.977 219 Q CA 2.264 58.102 55.803 0.057 0.000 0.850 219 Q CB -0.206 28.565 28.738 0.055 0.000 0.901 219 Q HN 0.851 nan 8.270 nan 0.000 0.429 220 H N -0.015 119.069 119.070 0.024 0.000 2.321 220 H HA -0.078 4.479 4.556 0.001 0.000 0.300 220 H C 1.797 177.152 175.328 0.046 0.000 1.087 220 H CA 1.887 57.954 56.048 0.032 0.000 1.319 220 H CB -0.191 29.584 29.762 0.021 0.000 1.379 220 H HN 0.251 nan 8.280 nan 0.000 0.501 221 L N 0.022 121.235 121.223 -0.016 0.000 2.046 221 L HA -0.209 4.132 4.340 0.001 0.000 0.208 221 L C 2.628 179.493 176.870 -0.009 0.000 1.077 221 L CA 1.573 56.384 54.840 -0.049 0.000 0.747 221 L CB -0.430 41.625 42.059 -0.006 0.000 0.896 221 L HN 0.452 nan 8.230 nan 0.000 0.432 222 Q N -0.448 119.362 119.800 0.017 0.000 2.084 222 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 222 Q C 2.436 178.481 176.000 0.075 0.000 0.978 222 Q CA 1.614 57.462 55.803 0.074 0.000 0.844 222 Q CB -0.267 28.502 28.738 0.051 0.000 0.898 222 Q HN 0.567 nan 8.270 nan 0.000 0.426 223 A N 1.089 123.910 122.820 0.002 0.000 1.898 223 A HA -0.073 4.248 4.320 0.001 0.000 0.216 223 A C 2.301 179.873 177.584 -0.019 0.000 1.181 223 A CA 1.502 53.531 52.037 -0.013 0.000 0.620 223 A CB -0.770 18.213 19.000 -0.028 0.000 0.819 223 A HN 0.385 nan 8.150 nan 0.000 0.442 224 A N -1.305 121.459 122.820 -0.094 0.000 1.902 224 A HA -0.027 4.293 4.320 0.001 0.000 0.217 224 A C 2.033 179.720 177.584 0.173 0.000 1.181 224 A CA 1.611 53.642 52.037 -0.011 0.000 0.623 224 A CB -0.687 18.195 19.000 -0.195 0.000 0.818 224 A HN 0.619 nan 8.150 nan 0.000 0.443 225 F N 0.802 120.745 119.950 -0.011 0.000 2.186 225 F HA -0.094 4.434 4.527 0.001 0.000 0.299 225 F C 2.697 178.532 175.800 0.057 0.000 1.090 225 F CA 1.445 59.462 58.000 0.030 0.000 1.307 225 F CB -0.526 38.466 39.000 -0.014 0.000 1.019 225 F HN 0.240 nan 8.300 nan 0.000 0.489 226 S N -0.387 115.297 115.700 -0.027 0.000 2.370 226 S HA -0.292 4.179 4.470 0.001 0.000 0.226 226 S C 2.184 176.698 174.600 -0.143 0.000 1.033 226 S CA 1.720 59.846 58.200 -0.122 0.000 1.011 226 S CB -0.579 62.604 63.200 -0.027 0.000 0.852 226 S HN 0.696 nan 8.310 nan 0.000 0.457 227 Q N -1.161 118.597 119.800 -0.070 0.000 2.046 227 Q HA -0.137 4.204 4.340 0.001 0.000 0.200 227 Q C 1.732 177.627 176.000 -0.175 0.000 0.975 227 Q CA 1.686 57.425 55.803 -0.106 0.000 0.836 227 Q CB -0.322 28.372 28.738 -0.072 0.000 0.896 227 Q HN 0.730 nan 8.270 nan 0.000 0.428 228 Y N 0.873 121.079 120.300 -0.156 0.000 2.352 228 Y HA -0.111 4.439 4.550 0.001 0.000 0.292 228 Y C 2.132 177.901 175.900 -0.219 0.000 1.136 228 Y CA 1.182 59.195 58.100 -0.144 0.000 1.227 228 Y CB 0.162 38.576 38.460 -0.077 0.000 0.991 228 Y HN 0.091 nan 8.280 nan 0.000 0.545 229 K N 0.168 120.402 120.400 -0.276 0.000 2.057 229 K HA -0.180 4.141 4.320 0.001 0.000 0.207 229 K C 1.939 178.448 176.600 -0.151 0.000 1.049 229 K CA 1.493 57.595 56.287 -0.308 0.000 0.931 229 K CB -0.119 32.105 32.500 -0.460 0.000 0.714 229 K HN 0.290 nan 8.250 nan 0.000 0.440 230 K N 0.566 120.880 120.400 -0.143 0.000 2.057 230 K HA -0.093 4.228 4.320 0.001 0.000 0.206 230 K C 2.124 178.694 176.600 -0.051 0.000 1.050 230 K CA 1.156 57.389 56.287 -0.089 0.000 0.935 230 K CB -0.152 32.282 32.500 -0.110 0.000 0.715 230 K HN -0.074 nan 8.250 nan 0.000 0.439 231 V N 1.786 121.637 119.914 -0.106 0.000 2.287 231 V HA -0.266 3.855 4.120 0.001 0.000 0.248 231 V C 2.416 178.524 176.094 0.023 0.000 1.053 231 V CA 2.207 64.463 62.300 -0.073 0.000 1.027 231 V CB -0.489 31.187 31.823 -0.246 0.000 0.646 231 V HN 0.380 nan 8.190 nan 0.000 0.447 232 E N 0.733 120.936 120.200 0.005 0.000 2.085 232 E HA -0.215 4.136 4.350 0.001 0.000 0.194 232 E C 1.910 178.526 176.600 0.028 0.000 0.994 232 E CA 1.689 58.104 56.400 0.026 0.000 0.801 232 E CB -0.517 29.192 29.700 0.015 0.000 0.743 232 E HN 0.591 nan 8.360 nan 0.000 0.453 233 L N -0.349 120.894 121.223 0.034 0.000 2.376 233 L HA 0.058 4.398 4.340 0.001 0.000 0.219 233 L C 0.672 177.598 176.870 0.093 0.000 1.133 233 L CA -0.212 54.658 54.840 0.051 0.000 0.816 233 L CB -0.221 41.865 42.059 0.045 0.000 0.933 233 L HN 0.106 nan 8.230 nan 0.000 0.449 234 F N 3.168 123.100 119.950 -0.030 0.000 2.424 234 F HA 0.312 4.840 4.527 0.002 0.000 0.356 234 F C -1.610 174.179 175.800 -0.018 0.000 1.110 234 F CA -2.455 55.530 58.000 -0.025 0.000 1.161 234 F CB 0.842 39.819 39.000 -0.039 0.000 1.115 234 F HN -0.169 nan 8.300 nan 0.000 0.507 235 P HA 0.171 nan 4.420 nan 0.000 0.291 235 P C -0.489 176.669 177.300 -0.237 0.000 1.388 235 P CA 0.208 62.922 63.100 -0.644 0.000 1.061 235 P CB 0.486 31.594 31.700 -0.987 0.000 1.534 236 N N 0.373 118.977 118.700 -0.160 0.000 2.235 236 N HA 0.169 4.910 4.740 0.001 0.000 0.209 236 N C 0.819 176.324 175.510 -0.009 0.000 1.122 236 N CA 0.324 53.327 53.050 -0.079 0.000 0.845 236 N CB 1.191 39.629 38.487 -0.081 0.000 1.004 236 N HN 0.189 nan 8.380 nan 0.000 0.499 237 G N -0.268 108.543 108.800 0.019 0.000 2.605 237 G HA2 0.592 4.552 3.960 0.001 0.000 0.296 237 G HA3 0.592 4.552 3.960 0.001 0.000 0.296 237 G C -1.139 173.818 174.900 0.094 0.000 1.304 237 G CA -0.228 44.916 45.100 0.073 0.000 0.941 237 G HN -0.154 nan 8.290 nan 0.000 0.475 238 Q N -0.190 119.694 119.800 0.139 0.000 2.284 238 Q HA 0.476 4.817 4.340 0.001 0.000 0.269 238 Q C -1.142 174.932 176.000 0.123 0.000 1.026 238 Q CA -0.609 55.281 55.803 0.144 0.000 0.831 238 Q CB 2.108 30.965 28.738 0.199 0.000 1.322 238 Q HN 0.562 nan 8.270 nan 0.000 0.419 239 S N 1.284 117.025 115.700 0.068 0.000 2.451 239 S HA 0.710 5.181 4.470 0.001 0.000 0.301 239 S C -1.117 173.496 174.600 0.021 0.000 1.116 239 S CA -0.523 57.689 58.200 0.020 0.000 1.093 239 S CB 1.086 64.288 63.200 0.003 0.000 1.017 239 S HN 0.391 nan 8.310 nan 0.000 0.482 240 V N 6.277 126.181 119.914 -0.018 0.000 2.532 240 V HA 0.683 4.804 4.120 0.001 0.000 0.294 240 V C 0.557 176.626 176.094 -0.042 0.000 1.036 240 V CA 0.799 63.095 62.300 -0.006 0.000 0.876 240 V CB 0.393 32.243 31.823 0.045 0.000 1.012 240 V HN 1.497 nan 8.190 nan 0.000 0.432 241 G N 6.110 114.894 108.800 -0.026 0.000 2.556 241 G HA2 -0.272 3.689 3.960 0.001 0.000 0.283 241 G HA3 -0.272 3.689 3.960 0.001 0.000 0.283 241 G C 0.368 175.246 174.900 -0.036 0.000 1.177 241 G CA 0.732 45.813 45.100 -0.031 0.000 0.978 241 G HN 0.898 nan 8.290 nan 0.000 0.554 242 E N 0.835 121.007 120.200 -0.046 0.000 2.444 242 E HA 0.193 4.544 4.350 0.001 0.000 0.191 242 E C 0.855 177.415 176.600 -0.067 0.000 1.041 242 E CA 0.106 56.483 56.400 -0.039 0.000 0.883 242 E CB 0.440 30.123 29.700 -0.028 0.000 1.024 242 E HN 0.434 nan 8.360 nan 0.000 0.470 243 K N 1.509 121.836 120.400 -0.121 0.000 2.156 243 K HA 0.450 4.770 4.320 0.001 0.000 0.254 243 K C -0.946 175.508 176.600 -0.244 0.000 0.950 243 K CA -0.436 55.719 56.287 -0.219 0.000 0.849 243 K CB 1.032 33.318 32.500 -0.357 0.000 1.100 243 K HN -0.088 nan 8.250 nan 0.000 0.434 244 I N 4.315 124.747 120.570 -0.229 0.000 2.466 244 I HA 0.305 4.476 4.170 0.001 0.000 0.289 244 I C -1.004 175.033 176.117 -0.133 0.000 1.026 244 I CA -0.775 60.455 61.300 -0.118 0.000 1.078 244 I CB 1.394 39.422 38.000 0.046 0.000 1.249 244 I HN 0.531 nan 8.210 nan 0.000 0.429 245 F N 5.176 125.173 119.950 0.079 0.000 2.422 245 F HA 0.546 5.073 4.527 0.001 0.000 0.333 245 F C 0.242 176.097 175.800 0.092 0.000 1.095 245 F CA -0.546 57.490 58.000 0.059 0.000 1.038 245 F CB 1.615 40.624 39.000 0.016 0.000 1.156 245 F HN 0.284 nan 8.300 nan 0.000 0.483 246 K N 1.597 122.188 120.400 0.320 0.000 2.553 246 K HA 0.291 4.612 4.320 0.001 0.000 0.250 246 K C -1.119 175.554 176.600 0.121 0.000 0.953 246 K CA -0.514 55.898 56.287 0.208 0.000 0.800 246 K CB 2.033 34.675 32.500 0.237 0.000 1.243 246 K HN 0.646 nan 8.250 nan 0.000 0.435 247 T N 1.836 116.406 114.554 0.027 0.000 2.909 247 T HA 0.443 4.794 4.350 0.001 0.000 0.286 247 T C 0.951 175.571 174.700 -0.135 0.000 1.002 247 T CA 0.024 62.086 62.100 -0.064 0.000 1.074 247 T CB 1.298 70.114 68.868 -0.087 0.000 0.984 247 T HN 0.652 nan 8.240 nan 0.000 0.495 248 A N 2.530 125.174 122.820 -0.293 0.000 2.119 248 A HA 0.432 4.753 4.320 0.001 0.000 0.216 248 A C 1.884 179.144 177.584 -0.540 0.000 1.152 248 A CA 0.996 52.727 52.037 -0.510 0.000 0.708 248 A CB -0.899 17.495 19.000 -1.010 0.000 0.805 248 A HN 1.844 nan 8.150 nan 0.000 0.460 249 G N -1.984 106.588 108.800 -0.380 0.000 2.176 249 G HA2 -0.251 3.709 3.960 0.001 0.000 0.253 249 G HA3 -0.251 3.709 3.960 0.001 0.000 0.253 249 G C 0.089 174.951 174.900 -0.063 0.000 0.979 249 G CA 0.584 45.580 45.100 -0.173 0.000 0.641 249 G HN 1.318 nan 8.290 nan 0.000 0.530 250 F N -0.757 119.199 119.950 0.009 0.000 2.664 250 F HA 0.871 5.398 4.527 0.000 0.000 0.329 250 F C 0.054 175.864 175.800 0.016 0.000 1.090 250 F CA -1.743 56.262 58.000 0.010 0.000 0.978 250 F CB 1.002 40.009 39.000 0.013 0.000 1.378 250 F HN 0.583 nan 8.300 nan 0.000 0.495 251 V N -0.500 119.634 119.914 0.366 0.000 2.732 251 V HA 0.870 4.991 4.120 0.001 0.000 0.310 251 V C -0.817 175.454 176.094 0.295 0.000 1.053 251 V CA -0.747 61.696 62.300 0.239 0.000 0.957 251 V CB 1.567 33.459 31.823 0.116 0.000 1.018 251 V HN 0.870 nan 8.190 nan 0.000 0.452 252 K N 2.436 122.992 120.400 0.260 0.000 2.579 252 K HA 0.588 4.909 4.320 0.001 0.000 0.284 252 K C -3.120 173.662 176.600 0.302 0.000 0.990 252 K CA -1.728 54.705 56.287 0.242 0.000 0.880 252 K CB 2.349 35.001 32.500 0.253 0.000 1.488 252 K HN 0.439 nan 8.250 nan 0.000 0.425 253 P HA 0.172 nan 4.420 nan 0.000 0.274 253 P C 0.620 178.048 177.300 0.214 0.000 1.246 253 P CA -0.422 62.865 63.100 0.311 0.000 0.795 253 P CB 0.353 32.161 31.700 0.179 0.000 1.006 254 F N 1.442 121.291 119.950 -0.170 0.000 2.043 254 F HA -0.295 4.233 4.527 0.001 0.000 0.297 254 F C 2.055 177.718 175.800 -0.229 0.000 1.118 254 F CA 2.495 60.159 58.000 -0.560 0.000 1.202 254 F CB -1.269 37.230 39.000 -0.835 0.000 0.965 254 F HN 0.212 nan 8.300 nan 0.000 0.482 255 T N -0.014 114.480 114.554 -0.100 0.000 2.699 255 T HA -0.241 4.109 4.350 0.001 0.000 0.268 255 T C 1.747 176.341 174.700 -0.177 0.000 1.036 255 T CA 1.934 63.941 62.100 -0.155 0.000 1.147 255 T CB -0.411 68.462 68.868 0.009 0.000 0.862 255 T HN 0.424 nan 8.240 nan 0.000 0.446 256 E N 0.752 120.902 120.200 -0.082 0.000 2.072 256 E HA 0.005 4.356 4.350 0.001 0.000 0.191 256 E C 2.565 179.135 176.600 -0.050 0.000 0.985 256 E CA 0.858 57.236 56.400 -0.035 0.000 0.801 256 E CB -0.196 29.520 29.700 0.028 0.000 0.750 256 E HN 0.483 nan 8.360 nan 0.000 0.452 257 A N 1.217 123.989 122.820 -0.081 0.000 1.898 257 A HA -0.272 4.049 4.320 0.001 0.000 0.216 257 A C 2.133 179.598 177.584 -0.199 0.000 1.181 257 A CA 1.632 53.626 52.037 -0.071 0.000 0.620 257 A CB -0.526 18.466 19.000 -0.013 0.000 0.819 257 A HN 0.230 nan 8.150 nan 0.000 0.442 258 Q N -0.923 118.621 119.800 -0.426 0.000 2.061 258 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 258 Q C 1.986 177.854 176.000 -0.220 0.000 0.984 258 Q CA 1.794 57.332 55.803 -0.442 0.000 0.846 258 Q CB -0.251 28.053 28.738 -0.724 0.000 0.902 258 Q HN 0.512 nan 8.270 nan 0.000 0.421 259 L N 0.582 121.706 121.223 -0.166 0.000 2.046 259 L HA -0.149 4.192 4.340 0.001 0.000 0.208 259 L C 2.074 178.922 176.870 -0.036 0.000 1.077 259 L CA 1.518 56.309 54.840 -0.080 0.000 0.747 259 L CB -0.483 41.544 42.059 -0.053 0.000 0.896 259 L HN 0.321 nan 8.230 nan 0.000 0.432 260 L N -1.637 119.576 121.223 -0.016 0.000 2.042 260 L HA -0.314 4.027 4.340 0.001 0.000 0.210 260 L C 2.587 179.475 176.870 0.030 0.000 1.076 260 L CA 1.607 56.468 54.840 0.037 0.000 0.749 260 L CB -0.762 41.349 42.059 0.087 0.000 0.893 260 L HN 0.393 nan 8.230 nan 0.000 0.432 261 c N -1.036 117.550 118.600 -0.025 0.000 2.446 261 c HA -0.132 4.439 4.570 0.001 0.000 0.277 261 c C 2.929 176.993 174.090 -0.042 0.000 1.275 261 c CA 1.242 57.537 56.329 -0.056 0.000 1.727 261 c CB -0.858 41.566 42.510 -0.143 0.000 2.010 261 c HN 0.521 nan 8.230 nan 0.000 0.486 262 T N 0.737 115.262 114.554 -0.049 0.000 2.746 262 T HA -0.202 4.149 4.350 0.001 0.000 0.267 262 T C 1.768 176.477 174.700 0.014 0.000 1.039 262 T CA 1.400 63.483 62.100 -0.028 0.000 1.142 262 T CB -0.331 68.513 68.868 -0.039 0.000 0.866 262 T HN 0.647 nan 8.240 nan 0.000 0.444 263 Q N 0.419 120.232 119.800 0.022 0.000 2.291 263 Q HA 0.131 4.472 4.340 0.001 0.000 0.205 263 Q C 2.288 178.331 176.000 0.072 0.000 0.970 263 Q CA 0.937 56.763 55.803 0.039 0.000 0.876 263 Q CB -0.119 28.639 28.738 0.034 0.000 0.935 263 Q HN 0.504 nan 8.270 nan 0.000 0.455 264 A N -0.016 122.873 122.820 0.116 0.000 2.251 264 A HA 0.328 4.649 4.320 0.001 0.000 0.209 264 A C 1.405 179.153 177.584 0.273 0.000 1.187 264 A CA 0.697 52.852 52.037 0.196 0.000 0.823 264 A CB -0.067 19.119 19.000 0.310 0.000 0.846 264 A HN 0.414 nan 8.150 nan 0.000 0.486 265 G N -2.507 106.406 108.800 0.188 0.000 2.131 265 G HA2 0.067 4.028 3.960 0.001 0.000 0.223 265 G HA3 0.067 4.028 3.960 0.001 0.000 0.223 265 G C 0.641 175.658 174.900 0.197 0.000 0.990 265 G CA 0.355 45.561 45.100 0.178 0.000 0.671 265 G HN 1.451 nan 8.290 nan 0.000 0.521 266 G N -0.971 107.865 108.800 0.059 0.000 3.247 266 G HA2 0.921 4.881 3.960 0.001 0.000 0.199 266 G HA3 0.921 4.881 3.960 0.001 0.000 0.199 266 G C -0.463 174.293 174.900 -0.239 0.000 1.172 266 G CA 0.544 45.481 45.100 -0.273 0.000 0.844 266 G HN 1.354 nan 8.290 nan 0.000 0.619 267 Q N -1.488 118.113 119.800 -0.331 0.000 2.630 267 Q HA 0.557 4.898 4.340 0.001 0.000 0.295 267 Q C -1.330 174.559 176.000 -0.184 0.000 0.944 267 Q CA -0.943 54.745 55.803 -0.190 0.000 0.766 267 Q CB 1.268 29.941 28.738 -0.108 0.000 1.471 267 Q HN 0.422 nan 8.270 nan 0.000 0.416 268 L N 1.553 122.709 121.223 -0.111 0.000 2.483 268 L HA 0.331 4.672 4.340 0.001 0.000 0.276 268 L C 0.469 177.343 176.870 0.006 0.000 1.213 268 L CA 0.047 54.849 54.840 -0.063 0.000 0.843 268 L CB 0.464 42.495 42.059 -0.045 0.000 1.107 268 L HN 0.889 nan 8.230 nan 0.000 0.487 269 A N 2.578 125.424 122.820 0.044 0.000 2.573 269 A HA 0.121 4.442 4.320 0.001 0.000 0.250 269 A C 0.303 177.963 177.584 0.127 0.000 1.049 269 A CA 0.295 52.426 52.037 0.156 0.000 0.767 269 A CB -0.210 18.758 19.000 -0.054 0.000 0.965 269 A HN 0.645 nan 8.150 nan 0.000 0.514 270 S N 5.367 121.212 115.700 0.241 0.000 2.112 270 S HA 0.346 4.817 4.470 0.001 0.000 0.151 270 S C -2.751 172.016 174.600 0.278 0.000 1.723 270 S CA -0.837 57.490 58.200 0.213 0.000 1.263 270 S CB 0.778 64.074 63.200 0.160 0.000 1.194 270 S HN 0.717 nan 8.310 nan 0.000 0.419 271 P HA 0.166 nan 4.420 nan 0.000 0.266 271 P C -0.220 177.291 177.300 0.351 0.000 1.215 271 P CA -0.119 63.188 63.100 0.345 0.000 0.763 271 P CB 0.635 32.533 31.700 0.331 0.000 0.806 272 R N 1.370 121.966 120.500 0.159 0.000 2.432 272 R HA 0.217 4.558 4.340 0.001 0.000 0.260 272 R C 0.539 176.796 176.300 -0.072 0.000 0.935 272 R CA -0.013 56.171 56.100 0.141 0.000 1.080 272 R CB 0.343 30.671 30.300 0.047 0.000 1.155 272 R HN 0.639 nan 8.270 nan 0.000 0.531 273 S N -2.491 112.940 115.700 -0.448 0.000 2.611 273 S HA 0.459 4.930 4.470 0.001 0.000 0.268 273 S C 0.465 174.445 174.600 -1.033 0.000 1.156 273 S CA -0.453 57.331 58.200 -0.694 0.000 0.817 273 S CB 1.366 64.414 63.200 -0.253 0.000 1.122 273 S HN -0.041 nan 8.310 nan 0.000 0.466 274 A N 1.203 123.575 122.820 -0.746 0.000 1.933 274 A HA 0.264 4.585 4.320 0.001 0.000 0.218 274 A C 2.315 179.797 177.584 -0.171 0.000 1.175 274 A CA 2.178 54.005 52.037 -0.350 0.000 0.628 274 A CB -1.621 17.345 19.000 -0.056 0.000 0.814 274 A HN 1.660 nan 8.150 nan 0.000 0.444 275 A N -0.213 122.528 122.820 -0.132 0.000 1.902 275 A HA -0.178 4.143 4.320 0.001 0.000 0.217 275 A C 1.943 179.527 177.584 0.000 0.000 1.181 275 A CA 1.626 53.636 52.037 -0.045 0.000 0.623 275 A CB -0.509 18.471 19.000 -0.033 0.000 0.818 275 A HN 0.637 nan 8.150 nan 0.000 0.443 276 E N -0.687 119.506 120.200 -0.011 0.000 2.106 276 E HA -0.197 4.154 4.350 0.001 0.000 0.192 276 E C 1.929 178.624 176.600 0.158 0.000 0.984 276 E CA 1.158 57.654 56.400 0.160 0.000 0.806 276 E CB -0.225 29.573 29.700 0.163 0.000 0.750 276 E HN 0.678 nan 8.360 nan 0.000 0.458 277 N N 0.709 119.423 118.700 0.024 0.000 2.166 277 N HA -0.135 4.606 4.740 0.001 0.000 0.186 277 N C 1.645 177.182 175.510 0.045 0.000 1.019 277 N CA 1.338 54.438 53.050 0.084 0.000 0.856 277 N CB -0.033 38.568 38.487 0.190 0.000 0.993 277 N HN 0.131 nan 8.380 nan 0.000 0.426 278 A N 0.118 122.959 122.820 0.035 0.000 1.930 278 A HA 0.081 4.402 4.320 0.001 0.000 0.217 278 A C 2.280 179.882 177.584 0.030 0.000 1.175 278 A CA 1.678 53.735 52.037 0.033 0.000 0.627 278 A CB -1.056 17.962 19.000 0.029 0.000 0.815 278 A HN 0.406 nan 8.150 nan 0.000 0.443 279 A N -0.457 122.401 122.820 0.062 0.000 1.898 279 A HA -0.003 4.318 4.320 0.001 0.000 0.216 279 A C 2.115 179.695 177.584 -0.007 0.000 1.181 279 A CA 1.675 53.772 52.037 0.100 0.000 0.620 279 A CB -0.589 18.563 19.000 0.253 0.000 0.819 279 A HN 0.684 nan 8.150 nan 0.000 0.442 280 L N -0.051 121.044 121.223 -0.215 0.000 2.056 280 L HA -0.179 4.162 4.340 0.001 0.000 0.207 280 L C 2.490 179.232 176.870 -0.213 0.000 1.078 280 L CA 2.611 57.154 54.840 -0.495 0.000 0.749 280 L CB -0.758 40.832 42.059 -0.782 0.000 0.901 280 L HN 0.614 nan 8.230 nan 0.000 0.433 281 Q N -0.944 118.797 119.800 -0.100 0.000 2.135 281 Q HA -0.278 4.063 4.340 0.001 0.000 0.204 281 Q C 2.125 178.111 176.000 -0.023 0.000 0.981 281 Q CA 1.984 57.767 55.803 -0.033 0.000 0.856 281 Q CB -0.118 28.631 28.738 0.019 0.000 0.902 281 Q HN 0.694 nan 8.270 nan 0.000 0.425 282 Q N -0.043 119.747 119.800 -0.016 0.000 2.124 282 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 282 Q C 2.197 178.190 176.000 -0.010 0.000 0.977 282 Q CA 1.349 57.153 55.803 0.001 0.000 0.850 282 Q CB -0.021 28.729 28.738 0.021 0.000 0.901 282 Q HN 0.443 nan 8.270 nan 0.000 0.429 283 L N -0.325 120.878 121.223 -0.033 0.000 2.072 283 L HA -0.140 4.201 4.340 0.001 0.000 0.205 283 L C 2.323 179.165 176.870 -0.047 0.000 1.079 283 L CA 0.564 55.380 54.840 -0.040 0.000 0.752 283 L CB -0.366 41.660 42.059 -0.055 0.000 0.906 283 L HN 0.083 nan 8.230 nan 0.000 0.436 284 V N -0.614 119.266 119.914 -0.057 0.000 2.343 284 V HA -0.246 3.875 4.120 0.001 0.000 0.247 284 V C 2.416 178.500 176.094 -0.016 0.000 1.051 284 V CA 1.479 63.753 62.300 -0.043 0.000 1.036 284 V CB -0.219 31.579 31.823 -0.042 0.000 0.654 284 V HN 0.191 nan 8.190 nan 0.000 0.451 285 V N 0.164 120.074 119.914 -0.006 0.000 2.358 285 V HA -0.222 3.899 4.120 0.001 0.000 0.246 285 V C 2.698 178.792 176.094 -0.001 0.000 1.047 285 V CA 1.896 64.199 62.300 0.004 0.000 1.035 285 V CB -1.032 30.798 31.823 0.011 0.000 0.658 285 V HN 0.557 nan 8.190 nan 0.000 0.452 286 A N -0.339 122.477 122.820 -0.006 0.000 1.908 286 A HA -0.196 4.125 4.320 0.001 0.000 0.218 286 A C 2.150 179.725 177.584 -0.016 0.000 1.181 286 A CA 1.643 53.675 52.037 -0.009 0.000 0.627 286 A CB -0.297 18.694 19.000 -0.015 0.000 0.818 286 A HN 0.431 nan 8.150 nan 0.000 0.445 287 K N -1.103 119.284 120.400 -0.021 0.000 2.393 287 K HA 0.022 4.343 4.320 0.001 0.000 0.193 287 K C 0.406 176.999 176.600 -0.011 0.000 1.026 287 K CA 0.477 56.752 56.287 -0.021 0.000 1.064 287 K CB -0.365 32.116 32.500 -0.033 0.000 0.833 287 K HN 0.524 nan 8.250 nan 0.000 0.521 288 N N 2.240 120.936 118.700 -0.007 0.000 2.727 288 N HA -0.174 4.567 4.740 0.001 0.000 0.249 288 N C -1.411 174.100 175.510 0.002 0.000 1.048 288 N CA 0.635 53.686 53.050 0.001 0.000 0.714 288 N CB -0.555 37.932 38.487 0.001 0.000 0.959 288 N HN 0.117 nan 8.380 nan 0.000 0.544 289 E N -0.558 119.640 120.200 -0.004 0.000 2.274 289 E HA 0.505 4.856 4.350 0.001 0.000 0.269 289 E C -0.342 176.245 176.600 -0.020 0.000 0.891 289 E CA -0.407 55.988 56.400 -0.009 0.000 0.784 289 E CB 1.360 31.049 29.700 -0.018 0.000 1.225 289 E HN 0.388 nan 8.360 nan 0.000 0.412 290 A N 2.148 124.965 122.820 -0.004 0.000 2.520 290 A HA 0.524 4.845 4.320 0.001 0.000 0.235 290 A C 0.084 177.588 177.584 -0.133 0.000 1.065 290 A CA 0.427 52.448 52.037 -0.027 0.000 0.764 290 A CB 0.324 19.349 19.000 0.040 0.000 1.002 290 A HN 0.589 nan 8.150 nan 0.000 0.502 291 A N 1.305 124.026 122.820 -0.166 0.000 2.384 291 A HA 0.755 5.076 4.320 0.001 0.000 0.312 291 A C -0.515 176.960 177.584 -0.183 0.000 1.113 291 A CA -0.602 51.331 52.037 -0.173 0.000 0.779 291 A CB 0.679 19.603 19.000 -0.127 0.000 1.307 291 A HN 0.719 nan 8.150 nan 0.000 0.436 292 F N 0.652 120.561 119.950 -0.069 0.000 2.389 292 F HA 0.436 4.965 4.527 0.003 0.000 0.337 292 F C 0.496 176.239 175.800 -0.094 0.000 1.112 292 F CA -0.125 57.853 58.000 -0.037 0.000 1.192 292 F CB 0.926 39.992 39.000 0.110 0.000 1.185 292 F HN 0.350 nan 8.300 nan 0.000 0.552 293 L N 1.348 122.641 121.223 0.118 0.000 2.376 293 L HA 0.283 4.623 4.340 0.001 0.000 0.267 293 L C 1.224 178.163 176.870 0.115 0.000 1.035 293 L CA -0.485 54.318 54.840 -0.062 0.000 0.800 293 L CB 1.584 43.405 42.059 -0.397 0.000 1.290 293 L HN 0.681 nan 8.230 nan 0.000 0.462 294 S N -0.589 115.170 115.700 0.098 0.000 2.470 294 S HA 0.058 4.529 4.470 0.001 0.000 0.225 294 S C 0.633 175.372 174.600 0.233 0.000 1.006 294 S CA -0.002 58.320 58.200 0.202 0.000 0.934 294 S CB -0.139 63.151 63.200 0.152 0.000 0.778 294 S HN 0.424 nan 8.310 nan 0.000 0.517 295 M N 3.002 122.671 119.600 0.114 0.000 2.233 295 M HA 0.445 4.926 4.480 0.001 0.000 0.350 295 M C 0.377 176.754 176.300 0.128 0.000 1.176 295 M CA 0.349 55.707 55.300 0.097 0.000 1.150 295 M CB 1.044 33.649 32.600 0.009 0.000 1.530 295 M HN 0.406 nan 8.290 nan 0.000 0.459 296 T N -2.413 112.190 114.554 0.083 0.000 2.816 296 T HA 0.617 4.967 4.350 0.001 0.000 0.299 296 T C -0.895 173.574 174.700 -0.385 0.000 1.230 296 T CA -0.926 61.112 62.100 -0.104 0.000 1.007 296 T CB 1.639 70.333 68.868 -0.290 0.000 1.289 296 T HN 0.754 nan 8.240 nan 0.000 0.508 297 D N 0.019 119.959 120.400 -0.767 0.000 2.788 297 D HA 0.236 4.876 4.640 0.001 0.000 0.289 297 D C 0.865 176.911 176.300 -0.422 0.000 1.340 297 D CA -0.483 53.054 54.000 -0.772 0.000 0.831 297 D CB 0.056 40.040 40.800 -1.360 0.000 1.103 297 D HN 0.351 nan 8.370 nan 0.000 0.476 298 S N 0.502 116.024 115.700 -0.297 0.000 2.382 298 S HA -0.151 4.320 4.470 0.001 0.000 0.228 298 S C 1.685 176.201 174.600 -0.139 0.000 1.027 298 S CA 0.950 59.035 58.200 -0.193 0.000 0.991 298 S CB 0.167 63.277 63.200 -0.151 0.000 0.823 298 S HN 0.418 nan 8.310 nan 0.000 0.469 299 K N 0.712 121.035 120.400 -0.128 0.000 1.991 299 K HA -0.014 4.307 4.320 0.001 0.000 0.207 299 K C -0.247 176.298 176.600 -0.092 0.000 1.045 299 K CA 1.079 57.314 56.287 -0.087 0.000 0.937 299 K CB 0.096 32.557 32.500 -0.064 0.000 0.720 299 K HN 0.170 nan 8.250 nan 0.000 0.438 300 T N 1.619 116.102 114.554 -0.117 0.000 2.892 300 T HA 0.097 4.448 4.350 0.001 0.000 0.311 300 T C -1.479 173.131 174.700 -0.150 0.000 1.033 300 T CA -0.626 61.411 62.100 -0.105 0.000 0.991 300 T CB 1.514 70.338 68.868 -0.073 0.000 0.981 300 T HN 0.151 nan 8.240 nan 0.000 0.457 301 E N 1.977 122.095 120.200 -0.137 0.000 2.608 301 E HA 0.283 4.634 4.350 0.001 0.000 0.259 301 E C 1.408 177.929 176.600 -0.131 0.000 0.951 301 E CA 1.747 58.054 56.400 -0.154 0.000 0.945 301 E CB -0.311 29.328 29.700 -0.102 0.000 0.916 301 E HN 0.905 nan 8.360 nan 0.000 0.477 302 G N 4.184 112.890 108.800 -0.157 0.000 2.217 302 G HA2 -0.324 3.637 3.960 0.001 0.000 0.246 302 G HA3 -0.324 3.637 3.960 0.001 0.000 0.246 302 G C 0.239 175.134 174.900 -0.008 0.000 0.990 302 G CA 0.389 45.456 45.100 -0.055 0.000 0.627 302 G HN 0.607 nan 8.290 nan 0.000 0.522 303 K N 0.583 120.922 120.400 -0.103 0.000 2.464 303 K HA 0.622 4.943 4.320 0.001 0.000 0.252 303 K C -0.721 175.820 176.600 -0.097 0.000 1.000 303 K CA -0.900 55.374 56.287 -0.020 0.000 0.951 303 K CB 0.131 32.615 32.500 -0.028 0.000 1.183 303 K HN -0.024 nan 8.250 nan 0.000 0.445 304 F N 2.078 122.047 119.950 0.032 0.000 2.412 304 F HA 0.222 4.751 4.527 0.002 0.000 0.348 304 F C 1.103 176.873 175.800 -0.051 0.000 1.102 304 F CA 0.251 58.267 58.000 0.028 0.000 1.196 304 F CB 1.535 40.630 39.000 0.157 0.000 1.144 304 F HN 0.467 nan 8.300 nan 0.000 0.541 305 T N -0.371 114.202 114.554 0.031 0.000 2.883 305 T HA 0.578 4.929 4.350 0.001 0.000 0.296 305 T C -0.921 173.726 174.700 -0.088 0.000 1.117 305 T CA -0.891 61.170 62.100 -0.066 0.000 1.006 305 T CB 1.053 69.922 68.868 0.002 0.000 1.191 305 T HN 0.241 nan 8.240 nan 0.000 0.508 306 Y N 0.847 121.213 120.300 0.110 0.000 2.295 306 Y HA 0.357 4.907 4.550 0.000 0.000 0.331 306 Y C -1.338 174.604 175.900 0.070 0.000 1.311 306 Y CA -1.908 56.247 58.100 0.091 0.000 1.430 306 Y CB -0.019 38.489 38.460 0.079 0.000 1.339 306 Y HN 0.442 nan 8.280 nan 0.000 0.552 307 P HA -0.172 nan 4.420 nan 0.000 0.220 307 P C 1.220 178.588 177.300 0.113 0.000 1.144 307 P CA 2.295 65.480 63.100 0.142 0.000 0.800 307 P CB -0.063 31.701 31.700 0.106 0.000 0.772 308 T N -5.836 108.801 114.554 0.139 0.000 3.023 308 T HA 0.197 4.548 4.350 0.001 0.000 0.266 308 T C 1.670 176.430 174.700 0.100 0.000 1.093 308 T CA 0.985 63.146 62.100 0.101 0.000 1.129 308 T CB -0.657 68.266 68.868 0.091 0.000 0.899 308 T HN 0.229 nan 8.240 nan 0.000 0.491 309 G N 1.148 110.022 108.800 0.124 0.000 2.218 309 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 309 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 309 G C -0.113 174.853 174.900 0.111 0.000 0.994 309 G CA 0.093 45.246 45.100 0.090 0.000 0.637 309 G HN 0.905 nan 8.290 nan 0.000 0.505 310 E N 1.760 122.069 120.200 0.182 0.000 2.392 310 E HA 0.475 4.826 4.350 0.001 0.000 0.264 310 E C 1.068 177.794 176.600 0.211 0.000 1.024 310 E CA 0.257 56.790 56.400 0.222 0.000 0.903 310 E CB 0.452 30.329 29.700 0.296 0.000 0.963 310 E HN 0.582 nan 8.360 nan 0.000 0.432 311 S N 4.224 120.014 115.700 0.150 0.000 2.603 311 S HA 0.219 4.690 4.470 0.001 0.000 0.268 311 S C 0.541 175.198 174.600 0.096 0.000 1.317 311 S CA -0.929 57.320 58.200 0.081 0.000 1.012 311 S CB 0.495 63.748 63.200 0.089 0.000 0.926 311 S HN 0.509 nan 8.310 nan 0.000 0.539 312 L N 1.966 123.167 121.223 -0.037 0.000 2.514 312 L HA 0.084 4.425 4.340 0.001 0.000 0.280 312 L C 1.383 178.389 176.870 0.227 0.000 1.223 312 L CA -0.471 54.372 54.840 0.006 0.000 0.864 312 L CB 0.203 42.274 42.059 0.020 0.000 1.118 312 L HN 0.816 nan 8.230 nan 0.000 0.494 313 V N 0.338 120.483 119.914 0.385 0.000 3.578 313 V HA 0.237 4.358 4.120 0.001 0.000 0.290 313 V C -0.197 176.072 176.094 0.291 0.000 1.376 313 V CA -0.045 62.428 62.300 0.288 0.000 1.083 313 V CB -0.474 31.509 31.823 0.267 0.000 0.911 313 V HN 0.721 nan 8.190 nan 0.000 0.433 314 Y N 0.611 120.996 120.300 0.142 0.000 2.565 314 Y HA 0.658 5.209 4.550 0.001 0.000 0.330 314 Y C -0.908 174.914 175.900 -0.130 0.000 1.150 314 Y CA -0.063 58.047 58.100 0.016 0.000 1.055 314 Y CB 1.748 40.240 38.460 0.055 0.000 1.337 314 Y HN 0.254 nan 8.280 nan 0.000 0.457 315 S N 3.173 118.056 115.700 -1.361 0.000 2.547 315 S HA 0.483 4.954 4.470 0.001 0.000 0.270 315 S C -1.720 171.606 174.600 -2.123 0.000 1.150 315 S CA -0.913 56.183 58.200 -1.840 0.000 0.850 315 S CB 1.848 64.432 63.200 -1.025 0.000 1.118 315 S HN 0.698 nan 8.310 nan 0.000 0.461 316 N N 0.389 117.559 118.700 -2.551 0.000 2.646 316 N HA 0.322 5.063 4.740 0.001 0.000 0.303 316 N C -1.675 173.258 175.510 -0.961 0.000 1.921 316 N CA -0.533 51.633 53.050 -1.475 0.000 0.872 316 N CB 0.102 37.896 38.487 -1.156 0.000 1.327 316 N HN 0.720 nan 8.380 nan 0.000 0.492 317 W N 1.607 122.574 121.300 -0.556 0.000 2.223 317 W HA 0.388 5.049 4.660 0.001 0.000 0.334 317 W C 1.124 177.572 176.519 -0.118 0.000 1.334 317 W CA -0.751 56.466 57.345 -0.214 0.000 1.246 317 W CB 0.496 29.854 29.460 -0.171 0.000 1.184 317 W HN 0.178 nan 8.180 nan 0.000 0.563 318 A N 4.862 127.849 122.820 0.278 0.000 2.366 318 A HA 0.370 4.691 4.320 0.001 0.000 0.249 318 A C -2.183 175.489 177.584 0.148 0.000 1.084 318 A CA -1.322 50.837 52.037 0.203 0.000 0.794 318 A CB -0.458 18.718 19.000 0.293 0.000 1.034 318 A HN 0.418 nan 8.150 nan 0.000 0.491 319 P HA 0.228 nan 4.420 nan 0.000 0.262 319 P C 1.005 178.326 177.300 0.035 0.000 1.182 319 P CA 1.991 65.119 63.100 0.047 0.000 0.761 319 P CB 0.525 32.244 31.700 0.031 0.000 0.795 320 G N 1.329 110.127 108.800 -0.004 0.000 2.225 320 G HA2 -0.194 3.767 3.960 0.001 0.000 0.254 320 G HA3 -0.194 3.767 3.960 0.001 0.000 0.254 320 G C 0.102 174.960 174.900 -0.071 0.000 0.988 320 G CA -0.221 44.861 45.100 -0.030 0.000 0.625 320 G HN 0.522 nan 8.290 nan 0.000 0.527 321 E N 1.444 121.601 120.200 -0.072 0.000 2.248 321 E HA 0.494 4.845 4.350 0.001 0.000 0.272 321 E C -2.312 173.910 176.600 -0.630 0.000 1.008 321 E CA -1.887 54.400 56.400 -0.189 0.000 0.856 321 E CB 1.701 31.431 29.700 0.050 0.000 1.120 321 E HN 0.283 nan 8.360 nan 0.000 0.397 322 P HA 0.134 nan 4.420 nan 0.000 0.278 322 P C -0.041 177.091 177.300 -0.281 0.000 1.238 322 P CA -0.249 62.457 63.100 -0.656 0.000 0.794 322 P CB 0.720 31.897 31.700 -0.871 0.000 0.955 323 N N 0.510 119.135 118.700 -0.126 0.000 2.159 323 N HA -0.013 4.728 4.740 0.001 0.000 0.217 323 N C 0.060 175.556 175.510 -0.024 0.000 1.223 323 N CA -0.157 52.854 53.050 -0.065 0.000 0.896 323 N CB -0.746 37.719 38.487 -0.037 0.000 1.064 323 N HN 0.273 nan 8.380 nan 0.000 0.518 324 D N 0.947 121.349 120.400 0.002 0.000 2.704 324 D HA -0.250 4.391 4.640 0.001 0.000 0.232 324 D C -0.968 175.340 176.300 0.013 0.000 1.183 324 D CA 0.751 54.762 54.000 0.019 0.000 0.647 324 D CB -1.394 39.406 40.800 -0.001 0.000 1.013 324 D HN 0.529 nan 8.370 nan 0.000 0.415 325 D N -0.547 119.867 120.400 0.024 0.000 2.533 325 D HA 0.345 4.986 4.640 0.001 0.000 0.236 325 D C 1.704 178.017 176.300 0.021 0.000 1.137 325 D CA 1.934 55.948 54.000 0.023 0.000 0.867 325 D CB 0.130 40.952 40.800 0.036 0.000 1.170 325 D HN 0.519 nan 8.370 nan 0.000 0.474 326 G N 2.542 111.351 108.800 0.014 0.000 2.175 326 G HA2 -0.221 3.740 3.960 0.001 0.000 0.265 326 G HA3 -0.221 3.740 3.960 0.001 0.000 0.265 326 G C 1.064 175.968 174.900 0.006 0.000 0.979 326 G CA 0.531 45.638 45.100 0.012 0.000 0.663 326 G HN 1.648 nan 8.290 nan 0.000 0.533 327 G N -1.178 107.624 108.800 0.002 0.000 2.179 327 G HA2 0.086 4.047 3.960 0.001 0.000 0.257 327 G HA3 0.086 4.047 3.960 0.001 0.000 0.257 327 G C 0.682 175.577 174.900 -0.007 0.000 1.010 327 G CA 1.602 46.699 45.100 -0.006 0.000 0.736 327 G HN 2.432 nan 8.290 nan 0.000 0.513 328 S N -1.503 114.199 115.700 0.003 0.000 2.828 328 S HA 0.481 4.952 4.470 0.001 0.000 0.240 328 S C -0.396 174.212 174.600 0.014 0.000 0.912 328 S CA -0.351 57.849 58.200 0.001 0.000 1.100 328 S CB 0.562 63.766 63.200 0.007 0.000 1.271 328 S HN 0.418 nan 8.310 nan 0.000 0.476 329 E N 1.097 121.310 120.200 0.023 0.000 2.207 329 E HA 0.323 4.674 4.350 0.001 0.000 0.250 329 E C -0.965 175.671 176.600 0.060 0.000 0.890 329 E CA -0.472 55.962 56.400 0.057 0.000 0.749 329 E CB 1.146 30.899 29.700 0.089 0.000 1.193 329 E HN 0.178 nan 8.360 nan 0.000 0.423 330 D N 0.984 121.380 120.400 -0.007 0.000 2.433 330 D HA 0.102 4.742 4.640 0.001 0.000 0.211 330 D C 0.024 176.281 176.300 -0.072 0.000 1.114 330 D CA 0.101 54.044 54.000 -0.095 0.000 0.837 330 D CB 0.398 41.081 40.800 -0.195 0.000 0.984 330 D HN 0.251 nan 8.370 nan 0.000 0.505 331 c N -0.003 118.583 118.600 -0.025 0.000 2.423 331 c HA 0.736 5.307 4.570 0.001 0.000 0.378 331 c C 0.091 174.290 174.090 0.181 0.000 1.244 331 c CA -0.659 55.605 56.329 -0.108 0.000 1.978 331 c CB 2.091 44.359 42.510 -0.403 0.000 2.252 331 c HN -0.085 nan 8.230 nan 0.000 0.526 332 V N 1.492 121.491 119.914 0.143 0.000 2.656 332 V HA 0.508 4.629 4.120 0.001 0.000 0.307 332 V C -0.434 175.668 176.094 0.014 0.000 1.051 332 V CA -0.437 61.893 62.300 0.049 0.000 0.893 332 V CB 1.654 33.355 31.823 -0.203 0.000 0.999 332 V HN 0.996 nan 8.190 nan 0.000 0.426 333 E N 4.478 124.587 120.200 -0.153 0.000 2.244 333 E HA 0.763 5.114 4.350 0.001 0.000 0.266 333 E C -1.198 175.106 176.600 -0.494 0.000 0.914 333 E CA -0.855 55.362 56.400 -0.305 0.000 0.794 333 E CB 3.198 32.689 29.700 -0.349 0.000 1.210 333 E HN 0.627 nan 8.360 nan 0.000 0.414 334 I N 2.698 123.011 120.570 -0.428 0.000 2.406 334 I HA 0.366 4.536 4.170 0.001 0.000 0.290 334 I C -1.255 174.745 176.117 -0.195 0.000 0.999 334 I CA -0.970 60.131 61.300 -0.333 0.000 1.124 334 I CB 0.565 38.419 38.000 -0.242 0.000 1.289 334 I HN 0.513 nan 8.210 nan 0.000 0.441 335 F N 3.711 123.679 119.950 0.030 0.000 2.368 335 F HA 0.231 4.759 4.527 0.002 0.000 0.308 335 F C 2.107 177.912 175.800 0.007 0.000 1.198 335 F CA -0.448 57.559 58.000 0.012 0.000 1.130 335 F CB 0.458 39.477 39.000 0.032 0.000 1.300 335 F HN 0.573 nan 8.300 nan 0.000 0.537 336 T N -2.457 112.233 114.554 0.227 0.000 3.007 336 T HA -0.170 4.181 4.350 0.001 0.000 0.270 336 T C 1.036 175.797 174.700 0.102 0.000 1.107 336 T CA 1.184 63.349 62.100 0.108 0.000 1.118 336 T CB -0.658 68.245 68.868 0.058 0.000 0.889 336 T HN 0.566 nan 8.240 nan 0.000 0.506 337 N N 1.217 120.003 118.700 0.144 0.000 2.322 337 N HA 0.227 4.968 4.740 0.001 0.000 0.194 337 N C 1.541 177.128 175.510 0.129 0.000 1.126 337 N CA 0.541 53.658 53.050 0.111 0.000 0.845 337 N CB -0.372 38.169 38.487 0.090 0.000 0.976 337 N HN 0.586 nan 8.380 nan 0.000 0.475 338 G N -0.274 108.620 108.800 0.157 0.000 2.205 338 G HA2 -0.289 3.672 3.960 0.001 0.000 0.261 338 G HA3 -0.289 3.672 3.960 0.001 0.000 0.261 338 G C -0.026 174.995 174.900 0.201 0.000 0.980 338 G CA 0.293 45.485 45.100 0.153 0.000 0.632 338 G HN 0.381 nan 8.290 nan 0.000 0.533 339 K N -0.273 120.265 120.400 0.230 0.000 2.168 339 K HA 0.431 4.752 4.320 0.001 0.000 0.258 339 K C -0.018 176.738 176.600 0.260 0.000 1.010 339 K CA -0.397 56.015 56.287 0.209 0.000 0.929 339 K CB 0.603 33.261 32.500 0.264 0.000 0.998 339 K HN 0.212 nan 8.250 nan 0.000 0.479 340 W N 0.601 121.797 121.300 -0.174 0.000 2.516 340 W HA 0.347 5.008 4.660 0.003 0.000 0.343 340 W C 0.336 176.792 176.519 -0.105 0.000 1.094 340 W CA -0.738 56.414 57.345 -0.322 0.000 1.250 340 W CB 0.186 29.279 29.460 -0.613 0.000 1.308 340 W HN 0.524 nan 8.180 nan 0.000 0.588 341 N N 1.540 120.257 118.700 0.027 0.000 2.369 341 N HA 0.139 4.880 4.740 0.001 0.000 0.287 341 N C -1.476 174.133 175.510 0.165 0.000 1.067 341 N CA -0.483 52.648 53.050 0.135 0.000 0.888 341 N CB 1.271 39.737 38.487 -0.036 0.000 1.616 341 N HN 0.341 nan 8.380 nan 0.000 0.482 342 D N 1.401 121.936 120.400 0.226 0.000 2.345 342 D HA 0.354 4.995 4.640 0.001 0.000 0.247 342 D C -0.204 176.188 176.300 0.152 0.000 1.108 342 D CA -0.019 54.102 54.000 0.202 0.000 0.894 342 D CB 1.411 42.337 40.800 0.210 0.000 1.203 342 D HN 0.508 nan 8.370 nan 0.000 0.430 343 R N 0.584 121.185 120.500 0.169 0.000 2.740 343 R HA 0.620 4.961 4.340 0.001 0.000 0.273 343 R C -1.408 174.995 176.300 0.171 0.000 0.998 343 R CA -0.729 55.465 56.100 0.157 0.000 0.900 343 R CB 1.616 32.001 30.300 0.142 0.000 1.223 343 R HN 0.527 nan 8.270 nan 0.000 0.466 344 A N 1.926 124.831 122.820 0.142 0.000 2.546 344 A HA 0.105 4.426 4.320 0.001 0.000 0.243 344 A C 0.947 178.639 177.584 0.180 0.000 1.063 344 A CA 0.005 52.112 52.037 0.117 0.000 0.757 344 A CB -0.424 18.634 19.000 0.097 0.000 0.991 344 A HN 0.967 nan 8.150 nan 0.000 0.503 345 c N 2.374 121.014 118.600 0.065 0.000 2.419 345 c HA -0.031 4.540 4.570 0.001 0.000 0.283 345 c C 2.543 176.725 174.090 0.153 0.000 1.373 345 c CA 0.953 57.281 56.329 -0.001 0.000 1.781 345 c CB -1.427 40.974 42.510 -0.182 0.000 1.886 345 c HN 0.997 nan 8.230 nan 0.000 0.520 346 G N 0.144 109.033 108.800 0.148 0.000 2.650 346 G HA2 -0.024 3.937 3.960 0.001 0.000 0.214 346 G HA3 -0.024 3.937 3.960 0.001 0.000 0.214 346 G C 0.606 175.626 174.900 0.199 0.000 1.136 346 G CA 0.252 45.441 45.100 0.150 0.000 0.789 346 G HN 0.470 nan 8.290 nan 0.000 0.536 347 E N 0.660 121.018 120.200 0.263 0.000 2.392 347 E HA 0.238 4.589 4.350 0.001 0.000 0.259 347 E C -0.114 176.655 176.600 0.281 0.000 1.108 347 E CA 0.084 56.614 56.400 0.217 0.000 0.916 347 E CB 0.890 30.682 29.700 0.154 0.000 0.989 347 E HN 0.198 nan 8.360 nan 0.000 0.432 348 K N 2.419 122.902 120.400 0.140 0.000 2.211 348 K HA 0.392 4.713 4.320 0.001 0.000 0.275 348 K C 0.154 176.724 176.600 -0.049 0.000 1.024 348 K CA -0.637 55.728 56.287 0.131 0.000 0.887 348 K CB 1.204 33.767 32.500 0.105 0.000 1.084 348 K HN 0.115 nan 8.250 nan 0.000 0.463 349 R N 1.548 121.976 120.500 -0.120 0.000 2.836 349 R HA 0.339 4.680 4.340 0.001 0.000 0.269 349 R C -0.833 175.418 176.300 -0.081 0.000 1.010 349 R CA -1.359 54.557 56.100 -0.307 0.000 0.930 349 R CB 0.901 30.612 30.300 -0.982 0.000 1.218 349 R HN 0.440 nan 8.270 nan 0.000 0.473 350 L N 1.359 122.526 121.223 -0.093 0.000 2.540 350 L HA 0.039 4.380 4.340 0.001 0.000 0.276 350 L C -0.543 176.309 176.870 -0.031 0.000 1.212 350 L CA 0.414 55.223 54.840 -0.051 0.000 0.893 350 L CB 0.523 42.538 42.059 -0.074 0.000 1.138 350 L HN 0.271 nan 8.230 nan 0.000 0.491 351 V N 6.486 126.359 119.914 -0.067 0.000 2.385 351 V HA 0.356 4.477 4.120 0.001 0.000 0.269 351 V C -0.129 175.897 176.094 -0.114 0.000 1.043 351 V CA -0.434 61.823 62.300 -0.071 0.000 0.906 351 V CB 1.074 32.813 31.823 -0.140 0.000 0.995 351 V HN 0.540 nan 8.190 nan 0.000 0.467 352 V N 4.675 124.555 119.914 -0.058 0.000 2.525 352 V HA 0.428 4.549 4.120 0.001 0.000 0.299 352 V C -0.151 175.936 176.094 -0.012 0.000 1.034 352 V CA -0.477 61.798 62.300 -0.041 0.000 0.863 352 V CB 1.756 33.534 31.823 -0.076 0.000 0.999 352 V HN 0.953 nan 8.190 nan 0.000 0.423 353 c N 3.710 122.309 118.600 -0.001 0.000 2.399 353 c HA 0.782 5.352 4.570 0.001 0.000 0.348 353 c C 0.183 174.182 174.090 -0.151 0.000 1.183 353 c CA -0.755 55.486 56.329 -0.146 0.000 2.023 353 c CB 1.251 43.575 42.510 -0.309 0.000 2.361 353 c HN 1.015 nan 8.230 nan 0.000 0.521 354 E N 0.598 120.581 120.200 -0.362 0.000 2.212 354 E HA 0.791 5.142 4.350 0.001 0.000 0.268 354 E C -1.635 174.557 176.600 -0.679 0.000 0.902 354 E CA -0.326 55.870 56.400 -0.339 0.000 0.779 354 E CB 1.336 30.904 29.700 -0.220 0.000 1.172 354 E HN 0.513 nan 8.360 nan 0.000 0.409 355 F N 0.000 119.886 119.950 -0.106 0.000 2.286 355 F HA 0.000 4.527 4.527 0.000 0.000 0.279 355 F CA 0.000 57.956 58.000 -0.074 0.000 1.383 355 F CB 0.000 38.975 39.000 -0.041 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574