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 3edz_1_A DATA FIRST_RESID 218 DATA SEQUENCE PDPMKNTcKL LVVADHRFYR YMGRGEESTT TNYLIELIDR VDDIYRNTAW DATA SEQUENCE DNAGFKGYGI QIEQIRILKS PQEVKPGEKH YNMAKSYPNE EKDAWDVKML DATA SEQUENCE LEQFSFDIAE EASKVcLAHL FTYQDFDMGT LGLAYGGSPR ANSHGGVcPK DATA SEQUENCE AYYSPVGKKN IYLNSGLTST KNYGKTILTK EADLVTTHEL GHNFGAEHDP DATA SEQUENCE DGLAEcAPNE DQGGKYVMYP IAVSGDHENN KMFSQcSKQS IYKTIESKAQ DATA SEQUENCE EcFQERSN 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 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P C 0.000 177.330 177.300 0.050 0.000 1.155 218 P CA 0.000 63.149 63.100 0.081 0.000 0.800 218 P CB 0.000 31.608 31.700 -0.153 0.000 0.726 219 D N 4.461 124.931 120.400 0.117 0.000 2.342 219 D HA 0.074 4.714 4.640 0.001 0.000 0.260 219 D C -1.102 175.183 176.300 -0.025 0.000 1.278 219 D CA -1.612 52.424 54.000 0.060 0.000 0.910 219 D CB 1.121 41.979 40.800 0.097 0.000 1.079 219 D HN 0.091 nan 8.370 nan 0.000 0.496 220 P HA -0.103 nan 4.420 nan 0.000 0.230 220 P C 1.201 178.481 177.300 -0.033 0.000 1.158 220 P CA 0.535 63.595 63.100 -0.068 0.000 0.769 220 P CB 0.225 31.899 31.700 -0.044 0.000 0.807 221 M N -0.799 118.800 119.600 -0.001 0.000 2.514 221 M HA 0.067 4.548 4.480 0.001 0.000 0.258 221 M C 0.664 176.989 176.300 0.041 0.000 1.119 221 M CA 0.991 56.301 55.300 0.017 0.000 1.111 221 M CB -0.335 32.279 32.600 0.023 0.000 1.390 221 M HN -0.067 nan 8.290 nan 0.000 0.475 222 K N 0.989 121.425 120.400 0.061 0.000 3.098 222 K HA 0.215 4.536 4.320 0.001 0.000 0.170 222 K C -0.046 176.680 176.600 0.211 0.000 1.106 222 K CA -0.038 56.334 56.287 0.142 0.000 0.864 222 K CB 0.146 32.730 32.500 0.140 0.000 1.047 222 K HN 0.356 nan 8.250 nan 0.000 0.609 223 N N -1.080 117.684 118.700 0.107 0.000 2.160 223 N HA 0.038 4.779 4.740 0.001 0.000 0.226 223 N C -0.615 174.976 175.510 0.135 0.000 1.256 223 N CA -0.462 52.574 53.050 -0.024 0.000 0.890 223 N CB 0.955 39.093 38.487 -0.581 0.000 1.116 223 N HN -0.121 nan 8.380 nan 0.000 0.517 224 T N 0.840 115.440 114.554 0.077 0.000 2.812 224 T HA 0.247 4.598 4.350 0.001 0.000 0.282 224 T C -1.001 173.422 174.700 -0.462 0.000 0.990 224 T CA -0.515 61.500 62.100 -0.142 0.000 0.960 224 T CB 1.869 70.693 68.868 -0.073 0.000 0.948 224 T HN 0.225 nan 8.240 nan 0.000 0.438 225 c N 5.894 124.060 118.600 -0.724 0.000 2.281 225 c HA 0.433 5.004 4.570 0.001 0.000 0.336 225 c C 0.236 174.153 174.090 -0.287 0.000 1.217 225 c CA -0.948 54.919 56.329 -0.769 0.000 1.730 225 c CB -1.279 40.749 42.510 -0.802 0.000 2.338 225 c HN 0.625 nan 8.230 nan 0.000 0.521 226 K N 5.880 126.173 120.400 -0.179 0.000 2.298 226 K HA 0.470 4.791 4.320 0.001 0.000 0.280 226 K C -0.369 176.204 176.600 -0.045 0.000 1.032 226 K CA 0.140 56.378 56.287 -0.081 0.000 0.958 226 K CB 0.824 33.295 32.500 -0.047 0.000 0.978 226 K HN 0.719 nan 8.250 nan 0.000 0.472 227 L N 2.680 123.898 121.223 -0.009 0.000 2.334 227 L HA 0.452 4.793 4.340 0.001 0.000 0.273 227 L C -0.332 176.575 176.870 0.062 0.000 1.013 227 L CA -1.425 53.438 54.840 0.038 0.000 0.816 227 L CB 1.238 43.335 42.059 0.064 0.000 1.278 227 L HN 0.282 nan 8.230 nan 0.000 0.431 228 L N 3.198 124.476 121.223 0.091 0.000 2.265 228 L HA 0.536 4.876 4.340 0.001 0.000 0.289 228 L C -0.704 176.274 176.870 0.181 0.000 1.033 228 L CA -0.115 54.790 54.840 0.109 0.000 0.814 228 L CB 1.445 43.559 42.059 0.092 0.000 1.203 228 L HN 0.289 nan 8.230 nan 0.000 0.423 229 V N 6.124 126.144 119.914 0.178 0.000 2.435 229 V HA 0.546 4.666 4.120 0.001 0.000 0.290 229 V C -0.318 175.905 176.094 0.215 0.000 1.030 229 V CA -0.546 61.901 62.300 0.246 0.000 0.881 229 V CB 1.848 33.779 31.823 0.180 0.000 0.983 229 V HN 0.564 nan 8.190 nan 0.000 0.445 230 V N 4.094 124.158 119.914 0.251 0.000 2.448 230 V HA 0.756 4.877 4.120 0.001 0.000 0.295 230 V C 0.226 176.407 176.094 0.146 0.000 1.025 230 V CA -0.651 61.779 62.300 0.216 0.000 0.859 230 V CB 1.772 33.790 31.823 0.324 0.000 0.988 230 V HN 0.941 nan 8.190 nan 0.000 0.431 231 A N 3.601 126.488 122.820 0.112 0.000 2.258 231 A HA 0.696 5.017 4.320 0.001 0.000 0.316 231 A C -0.099 177.606 177.584 0.202 0.000 1.279 231 A CA -0.653 51.419 52.037 0.057 0.000 0.876 231 A CB 0.345 19.381 19.000 0.060 0.000 1.170 231 A HN 0.934 nan 8.150 nan 0.000 0.520 232 D N 1.554 122.093 120.400 0.231 0.000 2.414 232 D HA -0.039 4.602 4.640 0.001 0.000 0.251 232 D C 1.365 177.810 176.300 0.241 0.000 1.252 232 D CA 0.187 54.333 54.000 0.243 0.000 0.999 232 D CB 0.101 41.032 40.800 0.219 0.000 1.093 232 D HN 0.684 nan 8.370 nan 0.000 0.515 233 H N -0.023 119.160 119.070 0.188 0.000 2.422 233 H HA -0.067 4.489 4.556 0.001 0.000 0.298 233 H C 1.425 176.893 175.328 0.234 0.000 1.098 233 H CA 1.162 57.320 56.048 0.182 0.000 1.315 233 H CB -0.112 29.714 29.762 0.108 0.000 1.382 233 H HN 0.378 nan 8.280 nan 0.000 0.523 234 R N -0.255 120.054 120.500 -0.319 0.000 2.066 234 R HA -0.065 4.275 4.340 0.001 0.000 0.232 234 R C 2.395 178.820 176.300 0.208 0.000 1.131 234 R CA 1.424 57.533 56.100 0.015 0.000 0.955 234 R CB -0.537 29.790 30.300 0.045 0.000 0.851 234 R HN 0.246 nan 8.270 nan 0.000 0.432 235 F N 0.632 120.647 119.950 0.108 0.000 2.095 235 F HA -0.287 4.240 4.527 0.000 0.000 0.298 235 F C 2.295 178.108 175.800 0.023 0.000 1.104 235 F CA 1.466 59.520 58.000 0.089 0.000 1.232 235 F CB -0.354 38.725 39.000 0.131 0.000 0.987 235 F HN -0.023 nan 8.300 nan 0.000 0.475 236 Y N 1.106 121.514 120.300 0.179 0.000 2.128 236 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 236 Y C 2.778 178.601 175.900 -0.129 0.000 1.154 236 Y CA 2.406 60.546 58.100 0.067 0.000 1.149 236 Y CB -0.650 37.870 38.460 0.100 0.000 0.976 236 Y HN 0.085 nan 8.280 nan 0.000 0.505 237 R N -1.441 118.960 120.500 -0.164 0.000 2.057 237 R HA -0.169 4.171 4.340 0.001 0.000 0.229 237 R C 1.861 177.767 176.300 -0.657 0.000 1.136 237 R CA 1.971 57.786 56.100 -0.476 0.000 0.952 237 R CB -0.654 29.296 30.300 -0.582 0.000 0.848 237 R HN 0.396 nan 8.270 nan 0.000 0.430 238 Y N -0.824 119.227 120.300 -0.415 0.000 2.420 238 Y HA 0.083 4.634 4.550 0.002 0.000 0.292 238 Y C 2.063 177.452 175.900 -0.852 0.000 1.119 238 Y CA 0.558 58.238 58.100 -0.700 0.000 1.229 238 Y CB 0.274 38.078 38.460 -1.093 0.000 1.026 238 Y HN 0.056 nan 8.280 nan 0.000 0.554 239 M N -1.854 117.267 119.600 -0.798 0.000 2.653 239 M HA 0.280 4.760 4.480 0.001 0.000 0.259 239 M C 2.089 178.012 176.300 -0.629 0.000 1.244 239 M CA 0.879 55.632 55.300 -0.912 0.000 1.163 239 M CB -0.904 30.633 32.600 -1.773 0.000 1.309 239 M HN 0.243 nan 8.290 nan 0.000 0.509 240 G N -0.131 108.344 108.800 -0.542 0.000 2.777 240 G HA2 -0.071 3.889 3.960 0.001 0.000 0.211 240 G HA3 -0.071 3.889 3.960 0.001 0.000 0.211 240 G C 0.543 175.207 174.900 -0.394 0.000 1.149 240 G CA -0.045 44.834 45.100 -0.368 0.000 0.785 240 G HN 0.334 nan 8.290 nan 0.000 0.536 241 R N -1.180 119.077 120.500 -0.404 0.000 3.770 241 R HA -0.165 4.175 4.340 0.001 0.000 0.305 241 R C 1.447 177.513 176.300 -0.389 0.000 1.184 241 R CA 0.785 56.689 56.100 -0.328 0.000 0.823 241 R CB -2.490 27.680 30.300 -0.217 0.000 1.285 241 R HN 1.364 nan 8.270 nan 0.000 0.499 242 G N -0.386 108.033 108.800 -0.635 0.000 2.198 242 G HA2 -0.341 3.620 3.960 0.001 0.000 0.260 242 G HA3 -0.341 3.620 3.960 0.001 0.000 0.260 242 G C -0.205 174.289 174.900 -0.677 0.000 1.025 242 G CA 0.830 45.463 45.100 -0.779 0.000 0.769 242 G HN 0.506 nan 8.290 nan 0.000 0.507 243 E N -1.134 118.675 120.200 -0.652 0.000 2.248 243 E HA 0.414 4.764 4.350 0.001 0.000 0.267 243 E C 0.789 177.371 176.600 -0.030 0.000 0.877 243 E CA -0.619 55.651 56.400 -0.217 0.000 0.759 243 E CB 1.776 31.402 29.700 -0.123 0.000 1.182 243 E HN 0.233 nan 8.360 nan 0.000 0.418 244 E N 1.583 121.910 120.200 0.212 0.000 2.051 244 E HA -0.210 4.141 4.350 0.001 0.000 0.192 244 E C 1.712 178.396 176.600 0.139 0.000 0.991 244 E CA 1.980 58.536 56.400 0.260 0.000 0.799 244 E CB 0.190 30.007 29.700 0.195 0.000 0.748 244 E HN 0.545 nan 8.360 nan 0.000 0.449 245 S N -0.446 115.303 115.700 0.081 0.000 2.356 245 S HA -0.174 4.296 4.470 0.001 0.000 0.223 245 S C 2.137 176.771 174.600 0.058 0.000 1.032 245 S CA 1.699 59.934 58.200 0.059 0.000 1.005 245 S CB -0.860 62.362 63.200 0.036 0.000 0.867 245 S HN 0.208 nan 8.310 nan 0.000 0.449 246 T N 2.090 116.662 114.554 0.030 0.000 2.746 246 T HA -0.069 4.282 4.350 0.001 0.000 0.267 246 T C 2.013 176.764 174.700 0.084 0.000 1.039 246 T CA 1.863 63.978 62.100 0.026 0.000 1.142 246 T CB -0.999 67.842 68.868 -0.045 0.000 0.866 246 T HN 0.580 nan 8.240 nan 0.000 0.444 247 T N 2.254 116.866 114.554 0.096 0.000 2.674 247 T HA -0.150 4.201 4.350 0.001 0.000 0.265 247 T C 2.546 177.390 174.700 0.241 0.000 1.039 247 T CA 2.025 64.260 62.100 0.226 0.000 1.150 247 T CB -0.838 68.218 68.868 0.312 0.000 0.864 247 T HN 0.698 nan 8.240 nan 0.000 0.427 248 T N 1.229 115.880 114.554 0.162 0.000 2.821 248 T HA -0.101 4.250 4.350 0.001 0.000 0.267 248 T C 1.911 176.667 174.700 0.093 0.000 1.046 248 T CA 1.081 63.246 62.100 0.108 0.000 1.139 248 T CB -0.441 68.476 68.868 0.082 0.000 0.871 248 T HN 0.161 nan 8.240 nan 0.000 0.454 249 N N 0.739 119.497 118.700 0.098 0.000 2.084 249 N HA -0.080 4.660 4.740 0.001 0.000 0.190 249 N C 1.516 177.075 175.510 0.083 0.000 1.030 249 N CA 1.438 54.530 53.050 0.069 0.000 0.849 249 N CB -0.797 37.725 38.487 0.058 0.000 1.012 249 N HN 0.559 nan 8.380 nan 0.000 0.423 250 Y N 1.737 122.056 120.300 0.032 0.000 2.081 250 Y HA -0.169 4.382 4.550 0.001 0.000 0.280 250 Y C 2.232 178.128 175.900 -0.008 0.000 1.163 250 Y CA 1.590 59.717 58.100 0.046 0.000 1.135 250 Y CB -0.474 38.062 38.460 0.126 0.000 0.970 250 Y HN -0.008 nan 8.280 nan 0.000 0.498 251 L N -0.686 120.649 121.223 0.186 0.000 2.056 251 L HA -0.216 4.125 4.340 0.001 0.000 0.207 251 L C 2.445 179.249 176.870 -0.110 0.000 1.078 251 L CA 1.375 56.160 54.840 -0.093 0.000 0.749 251 L CB -0.587 41.316 42.059 -0.259 0.000 0.901 251 L HN 0.256 nan 8.230 nan 0.000 0.433 252 I N -0.240 120.301 120.570 -0.048 0.000 2.163 252 I HA -0.289 3.881 4.170 0.001 0.000 0.243 252 I C 2.542 178.626 176.117 -0.055 0.000 1.085 252 I CA 1.451 62.728 61.300 -0.039 0.000 1.347 252 I CB -0.274 37.719 38.000 -0.012 0.000 1.044 252 I HN 0.296 nan 8.210 nan 0.000 0.408 253 E N 0.505 120.656 120.200 -0.080 0.000 2.106 253 E HA -0.221 4.130 4.350 0.001 0.000 0.192 253 E C 2.253 178.780 176.600 -0.121 0.000 0.984 253 E CA 1.012 57.352 56.400 -0.100 0.000 0.806 253 E CB -0.125 29.502 29.700 -0.121 0.000 0.750 253 E HN 0.480 nan 8.360 nan 0.000 0.458 254 L N 1.154 122.270 121.223 -0.180 0.000 2.017 254 L HA -0.187 4.153 4.340 0.001 0.000 0.208 254 L C 2.245 179.098 176.870 -0.029 0.000 1.073 254 L CA 1.082 55.844 54.840 -0.129 0.000 0.745 254 L CB -0.101 41.872 42.059 -0.143 0.000 0.894 254 L HN 0.086 nan 8.230 nan 0.000 0.432 255 I N 0.294 120.847 120.570 -0.028 0.000 2.286 255 I HA -0.296 3.874 4.170 0.001 0.000 0.248 255 I C 2.211 178.334 176.117 0.011 0.000 1.115 255 I CA 1.816 63.121 61.300 0.008 0.000 1.392 255 I CB -1.398 36.602 38.000 0.000 0.000 1.065 255 I HN 0.464 nan 8.210 nan 0.000 0.418 256 D N 0.860 121.257 120.400 -0.005 0.000 2.117 256 D HA -0.180 4.461 4.640 0.001 0.000 0.197 256 D C 2.353 178.664 176.300 0.018 0.000 0.987 256 D CA 1.301 55.303 54.000 0.004 0.000 0.829 256 D CB 0.108 40.902 40.800 -0.010 0.000 0.961 256 D HN 0.192 nan 8.370 nan 0.000 0.460 257 R N -0.249 120.256 120.500 0.008 0.000 2.075 257 R HA -0.046 4.295 4.340 0.001 0.000 0.232 257 R C 2.431 178.769 176.300 0.062 0.000 1.126 257 R CA 1.056 57.168 56.100 0.020 0.000 0.963 257 R CB -0.336 29.963 30.300 -0.003 0.000 0.858 257 R HN 0.165 nan 8.270 nan 0.000 0.435 258 V N 1.544 121.510 119.914 0.087 0.000 2.343 258 V HA -0.248 3.872 4.120 0.001 0.000 0.247 258 V C 1.921 178.165 176.094 0.250 0.000 1.051 258 V CA 2.139 64.543 62.300 0.173 0.000 1.036 258 V CB -0.546 31.379 31.823 0.170 0.000 0.654 258 V HN 0.306 nan 8.190 nan 0.000 0.451 259 D N 0.250 120.737 120.400 0.145 0.000 2.123 259 D HA -0.222 4.418 4.640 0.001 0.000 0.196 259 D C 1.753 178.156 176.300 0.172 0.000 0.992 259 D CA 1.474 55.561 54.000 0.144 0.000 0.833 259 D CB -0.176 40.661 40.800 0.061 0.000 0.954 259 D HN 0.394 nan 8.370 nan 0.000 0.455 260 D N -0.328 120.140 120.400 0.114 0.000 2.149 260 D HA -0.142 4.498 4.640 0.001 0.000 0.198 260 D C 2.212 178.568 176.300 0.093 0.000 0.990 260 D CA 0.661 54.710 54.000 0.082 0.000 0.839 260 D CB -0.239 40.587 40.800 0.044 0.000 0.948 260 D HN 0.399 nan 8.370 nan 0.000 0.460 261 I N -0.270 120.370 120.570 0.118 0.000 2.179 261 I HA -0.300 3.870 4.170 0.001 0.000 0.242 261 I C 2.124 178.290 176.117 0.082 0.000 1.088 261 I CA 1.013 62.349 61.300 0.061 0.000 1.357 261 I CB -0.263 37.743 38.000 0.009 0.000 1.051 261 I HN 0.004 nan 8.210 nan 0.000 0.409 262 Y N 0.523 120.918 120.300 0.158 0.000 2.133 262 Y HA -0.191 4.360 4.550 0.000 0.000 0.287 262 Y C 2.817 178.828 175.900 0.184 0.000 1.134 262 Y CA 1.448 59.688 58.100 0.233 0.000 1.133 262 Y CB -0.459 38.098 38.460 0.161 0.000 0.987 262 Y HN -0.046 nan 8.280 nan 0.000 0.502 263 R N 0.217 120.894 120.500 0.294 0.000 2.103 263 R HA -0.179 4.162 4.340 0.001 0.000 0.242 263 R C 1.289 177.642 176.300 0.088 0.000 1.142 263 R CA 1.603 57.817 56.100 0.190 0.000 0.960 263 R CB -0.211 30.161 30.300 0.121 0.000 0.858 263 R HN 0.362 nan 8.270 nan 0.000 0.439 264 N N -0.165 118.555 118.700 0.033 0.000 2.461 264 N HA -0.029 4.711 4.740 0.001 0.000 0.188 264 N C -0.304 175.129 175.510 -0.127 0.000 1.134 264 N CA 0.507 53.537 53.050 -0.033 0.000 0.878 264 N CB 0.470 38.943 38.487 -0.024 0.000 0.972 264 N HN 0.050 nan 8.380 nan 0.000 0.456 265 T N 0.998 115.408 114.554 -0.239 0.000 2.794 265 T HA 0.391 4.741 4.350 0.001 0.000 0.296 265 T C 0.224 174.513 174.700 -0.686 0.000 0.949 265 T CA -0.490 61.272 62.100 -0.563 0.000 1.101 265 T CB 1.331 69.581 68.868 -1.029 0.000 0.905 265 T HN 0.079 nan 8.240 nan 0.000 0.516 266 A N 3.417 125.942 122.820 -0.491 0.000 2.506 266 A HA 0.348 4.668 4.320 0.001 0.000 0.320 266 A C 0.689 178.059 177.584 -0.355 0.000 1.424 266 A CA -0.807 51.043 52.037 -0.311 0.000 1.044 266 A CB -0.258 18.654 19.000 -0.147 0.000 1.140 266 A HN 1.115 nan 8.150 nan 0.000 0.538 267 W N 1.132 122.461 121.300 0.048 0.000 2.364 267 W HA -0.131 4.530 4.660 0.000 0.000 0.281 267 W C 1.123 177.431 176.519 -0.352 0.000 1.219 267 W CA 1.242 58.560 57.345 -0.044 0.000 1.220 267 W CB 0.153 29.712 29.460 0.166 0.000 1.127 267 W HN 0.822 nan 8.180 nan 0.000 0.556 268 D N -1.880 118.331 120.400 -0.314 0.000 2.431 268 D HA -0.020 4.620 4.640 0.001 0.000 0.213 268 D C 0.345 176.513 176.300 -0.220 0.000 1.130 268 D CA 0.061 53.739 54.000 -0.535 0.000 0.834 268 D CB -0.997 39.336 40.800 -0.778 0.000 0.985 268 D HN 0.030 nan 8.370 nan 0.000 0.504 269 N N -0.393 118.220 118.700 -0.146 0.000 2.782 269 N HA -0.178 4.563 4.740 0.001 0.000 0.251 269 N C 0.184 175.657 175.510 -0.062 0.000 1.101 269 N CA 1.004 53.995 53.050 -0.097 0.000 0.764 269 N CB -1.143 37.296 38.487 -0.080 0.000 1.122 269 N HN 0.568 nan 8.380 nan 0.000 0.561 270 A N -0.260 122.534 122.820 -0.043 0.000 2.841 270 A HA 0.764 5.085 4.320 0.001 0.000 0.188 270 A C 1.346 178.950 177.584 0.033 0.000 1.149 270 A CA 0.586 52.622 52.037 -0.001 0.000 1.384 270 A CB -0.448 18.558 19.000 0.010 0.000 1.874 270 A HN 0.176 nan 8.150 nan 0.000 0.643 271 G N -1.107 107.743 108.800 0.085 0.000 3.233 271 G HA2 0.344 4.305 3.960 0.001 0.000 0.234 271 G HA3 0.344 4.305 3.960 0.001 0.000 0.234 271 G C -0.232 174.771 174.900 0.173 0.000 1.137 271 G CA 0.032 45.194 45.100 0.103 0.000 0.763 271 G HN 0.258 nan 8.290 nan 0.000 0.549 272 F N 3.025 123.024 119.950 0.082 0.000 2.605 272 F HA 0.402 4.929 4.527 0.001 0.000 0.352 272 F C 0.899 176.870 175.800 0.285 0.000 1.236 272 F CA -0.761 57.364 58.000 0.209 0.000 1.267 272 F CB -0.195 38.904 39.000 0.164 0.000 1.632 272 F HN 0.107 nan 8.300 nan 0.000 0.639 273 K N 0.371 120.850 120.400 0.132 0.000 2.399 273 K HA 0.833 5.153 4.320 0.001 0.000 0.260 273 K C 0.413 177.100 176.600 0.145 0.000 1.049 273 K CA -0.650 55.732 56.287 0.157 0.000 0.890 273 K CB 1.471 33.980 32.500 0.016 0.000 1.430 273 K HN 0.211 nan 8.250 nan 0.000 0.459 274 G N -0.722 108.161 108.800 0.138 0.000 2.176 274 G HA2 -0.218 3.743 3.960 0.001 0.000 0.232 274 G HA3 -0.218 3.743 3.960 0.001 0.000 0.232 274 G C -0.949 173.933 174.900 -0.030 0.000 0.986 274 G CA 0.082 45.190 45.100 0.014 0.000 0.643 274 G HN 0.421 nan 8.290 nan 0.000 0.522 275 Y N 0.946 121.401 120.300 0.259 0.000 2.316 275 Y HA 0.558 5.108 4.550 0.001 0.000 0.331 275 Y C 1.112 177.235 175.900 0.372 0.000 1.083 275 Y CA 0.763 59.084 58.100 0.369 0.000 1.206 275 Y CB 1.709 40.497 38.460 0.547 0.000 1.195 275 Y HN 0.398 nan 8.280 nan 0.000 0.497 276 G N 2.480 111.469 108.800 0.315 0.000 2.846 276 G HA2 0.667 4.628 3.960 0.001 0.000 0.299 276 G HA3 0.667 4.628 3.960 0.001 0.000 0.299 276 G C -1.456 173.454 174.900 0.017 0.000 1.242 276 G CA -0.906 44.302 45.100 0.179 0.000 0.800 276 G HN 0.651 nan 8.290 nan 0.000 0.538 277 I N -2.814 117.726 120.570 -0.049 0.000 2.828 277 I HA 0.816 4.987 4.170 0.001 0.000 0.302 277 I C -1.373 174.711 176.117 -0.055 0.000 1.101 277 I CA -0.959 60.285 61.300 -0.092 0.000 1.031 277 I CB 2.471 40.387 38.000 -0.141 0.000 1.231 277 I HN 0.458 nan 8.210 nan 0.000 0.427 278 Q N 3.917 123.684 119.800 -0.055 0.000 2.340 278 Q HA 0.553 4.893 4.340 0.001 0.000 0.276 278 Q C -1.395 174.594 176.000 -0.019 0.000 1.048 278 Q CA -0.805 54.980 55.803 -0.030 0.000 0.832 278 Q CB 3.570 32.291 28.738 -0.030 0.000 1.373 278 Q HN 0.649 nan 8.270 nan 0.000 0.409 279 I N 1.721 122.289 120.570 -0.004 0.000 2.496 279 I HA -0.004 4.166 4.170 0.001 0.000 0.285 279 I C 1.341 177.464 176.117 0.009 0.000 1.080 279 I CA 0.521 61.827 61.300 0.011 0.000 1.404 279 I CB 0.810 38.819 38.000 0.014 0.000 1.403 279 I HN 0.824 nan 8.210 nan 0.000 0.539 280 E N 4.902 125.111 120.200 0.015 0.000 2.201 280 E HA 0.052 4.402 4.350 0.001 0.000 0.193 280 E C 0.368 176.981 176.600 0.021 0.000 0.957 280 E CA 0.247 56.654 56.400 0.012 0.000 0.858 280 E CB 0.697 30.402 29.700 0.007 0.000 0.816 280 E HN 0.691 nan 8.360 nan 0.000 0.475 281 Q N 0.379 120.199 119.800 0.034 0.000 2.353 281 Q HA 0.385 4.725 4.340 0.001 0.000 0.275 281 Q C -1.814 174.221 176.000 0.057 0.000 1.029 281 Q CA -0.571 55.257 55.803 0.041 0.000 0.848 281 Q CB 1.756 30.519 28.738 0.042 0.000 1.390 281 Q HN 0.144 nan 8.270 nan 0.000 0.401 282 I N 3.250 123.853 120.570 0.056 0.000 2.382 282 I HA 0.450 4.620 4.170 0.001 0.000 0.286 282 I C -0.343 175.820 176.117 0.076 0.000 1.002 282 I CA -0.640 60.700 61.300 0.066 0.000 1.135 282 I CB 1.665 39.693 38.000 0.048 0.000 1.288 282 I HN 0.486 nan 8.210 nan 0.000 0.448 283 R N 7.018 127.579 120.500 0.102 0.000 2.297 283 R HA 0.635 4.976 4.340 0.001 0.000 0.308 283 R C -1.285 175.079 176.300 0.107 0.000 1.029 283 R CA -0.369 55.796 56.100 0.108 0.000 0.929 283 R CB 0.815 31.206 30.300 0.151 0.000 1.046 283 R HN 0.575 nan 8.270 nan 0.000 0.461 284 I N 6.371 126.982 120.570 0.067 0.000 2.382 284 I HA 0.218 4.388 4.170 0.001 0.000 0.285 284 I C -0.580 175.509 176.117 -0.047 0.000 1.007 284 I CA -0.418 60.903 61.300 0.034 0.000 1.142 284 I CB 1.658 39.672 38.000 0.023 0.000 1.289 284 I HN 0.432 nan 8.210 nan 0.000 0.453 285 L N 7.264 128.483 121.223 -0.005 0.000 2.268 285 L HA 0.387 4.727 4.340 0.001 0.000 0.289 285 L C 1.136 177.904 176.870 -0.171 0.000 1.064 285 L CA -0.431 54.389 54.840 -0.033 0.000 0.824 285 L CB 0.559 42.670 42.059 0.087 0.000 1.202 285 L HN 0.632 nan 8.230 nan 0.000 0.433 286 K N 1.131 121.316 120.400 -0.359 0.000 2.296 286 K HA 0.020 4.341 4.320 0.001 0.000 0.200 286 K C 0.690 177.221 176.600 -0.116 0.000 1.048 286 K CA 0.451 56.387 56.287 -0.584 0.000 0.966 286 K CB 0.227 32.357 32.500 -0.617 0.000 0.754 286 K HN 0.690 nan 8.250 nan 0.000 0.466 287 S N 0.148 115.810 115.700 -0.063 0.000 2.627 287 S HA 0.493 4.963 4.470 0.001 0.000 0.283 287 S C -3.074 171.432 174.600 -0.157 0.000 1.127 287 S CA -1.895 56.269 58.200 -0.060 0.000 0.863 287 S CB 2.189 65.345 63.200 -0.074 0.000 1.121 287 S HN -0.267 nan 8.310 nan 0.000 0.479 288 P HA 0.286 nan 4.420 nan 0.000 0.272 288 P C -1.011 176.145 177.300 -0.239 0.000 1.230 288 P CA -0.222 62.560 63.100 -0.530 0.000 0.788 288 P CB 0.253 31.580 31.700 -0.622 0.000 0.949 289 Q N 1.655 121.337 119.800 -0.197 0.000 2.296 289 Q HA 0.077 4.418 4.340 0.001 0.000 0.263 289 Q C -0.427 175.474 176.000 -0.165 0.000 1.026 289 Q CA 0.404 56.056 55.803 -0.251 0.000 0.912 289 Q CB -0.102 28.316 28.738 -0.533 0.000 1.198 289 Q HN 0.293 nan 8.270 nan 0.000 0.407 290 E N 2.083 122.202 120.200 -0.135 0.000 2.373 290 E HA 0.301 4.652 4.350 0.001 0.000 0.267 290 E C -0.630 175.932 176.600 -0.064 0.000 1.032 290 E CA -0.237 56.114 56.400 -0.081 0.000 0.889 290 E CB 0.807 30.468 29.700 -0.064 0.000 0.984 290 E HN 0.557 nan 8.360 nan 0.000 0.425 291 V N -0.353 119.546 119.914 -0.025 0.000 3.040 291 V HA 0.499 4.619 4.120 0.001 0.000 0.312 291 V C -0.448 175.649 176.094 0.005 0.000 1.115 291 V CA -1.277 61.023 62.300 0.001 0.000 0.998 291 V CB 1.796 33.639 31.823 0.034 0.000 1.042 291 V HN 0.492 nan 8.190 nan 0.000 0.433 292 K N 1.669 122.076 120.400 0.012 0.000 2.107 292 K HA 0.503 4.824 4.320 0.001 0.000 0.251 292 K C -2.605 174.003 176.600 0.013 0.000 1.012 292 K CA -1.553 54.740 56.287 0.011 0.000 0.920 292 K CB 0.418 32.926 32.500 0.013 0.000 1.033 292 K HN 0.517 nan 8.250 nan 0.000 0.478 293 P HA -0.033 nan 4.420 nan 0.000 0.265 293 P C 0.472 177.779 177.300 0.013 0.000 1.193 293 P CA 0.841 63.948 63.100 0.012 0.000 0.765 293 P CB 0.552 32.258 31.700 0.010 0.000 0.823 294 G N 1.491 110.300 108.800 0.015 0.000 2.225 294 G HA2 -0.257 3.703 3.960 0.001 0.000 0.254 294 G HA3 -0.257 3.703 3.960 0.001 0.000 0.254 294 G C 0.159 175.057 174.900 -0.004 0.000 0.988 294 G CA 0.184 45.291 45.100 0.011 0.000 0.625 294 G HN 0.675 nan 8.290 nan 0.000 0.527 295 E N 0.925 121.126 120.200 0.002 0.000 2.204 295 E HA 0.608 4.958 4.350 0.001 0.000 0.276 295 E C 0.203 176.805 176.600 0.004 0.000 0.974 295 E CA -0.721 55.679 56.400 0.001 0.000 0.815 295 E CB 0.646 30.363 29.700 0.028 0.000 1.119 295 E HN 0.521 nan 8.360 nan 0.000 0.393 296 K N 2.972 123.367 120.400 -0.010 0.000 2.395 296 K HA 0.467 4.787 4.320 0.001 0.000 0.247 296 K C -1.057 175.669 176.600 0.211 0.000 0.973 296 K CA -0.954 55.357 56.287 0.040 0.000 0.828 296 K CB 2.012 34.405 32.500 -0.178 0.000 1.272 296 K HN 0.525 nan 8.250 nan 0.000 0.439 297 H N 1.324 120.524 119.070 0.216 0.000 3.038 297 H HA 0.043 4.599 4.556 0.001 0.000 0.362 297 H C -0.320 175.195 175.328 0.311 0.000 1.167 297 H CA -0.687 55.495 56.048 0.224 0.000 1.197 297 H CB 1.292 31.113 29.762 0.097 0.000 1.840 297 H HN 0.834 nan 8.280 nan 0.000 0.540 298 Y N 3.119 123.399 120.300 -0.034 0.000 2.403 298 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 298 Y C 1.088 177.123 175.900 0.226 0.000 1.143 298 Y CA 1.580 59.646 58.100 -0.057 0.000 1.257 298 Y CB -0.275 38.089 38.460 -0.159 0.000 0.984 298 Y HN 0.368 nan 8.280 nan 0.000 0.550 299 N N 0.966 119.623 118.700 -0.071 0.000 2.235 299 N HA 0.089 4.830 4.740 0.001 0.000 0.209 299 N C 0.173 175.848 175.510 0.275 0.000 1.122 299 N CA -0.172 52.934 53.050 0.093 0.000 0.845 299 N CB -0.218 38.175 38.487 -0.157 0.000 1.004 299 N HN 0.556 nan 8.380 nan 0.000 0.499 300 M N -1.571 118.236 119.600 0.345 0.000 2.198 300 M HA 0.354 4.835 4.480 0.001 0.000 0.315 300 M C 1.141 177.613 176.300 0.287 0.000 1.134 300 M CA 0.017 55.456 55.300 0.231 0.000 1.171 300 M CB 0.942 33.689 32.600 0.245 0.000 1.413 300 M HN -0.066 nan 8.290 nan 0.000 0.467 301 A N 2.095 124.983 122.820 0.114 0.000 1.902 301 A HA -0.073 4.248 4.320 0.001 0.000 0.217 301 A C 0.975 178.696 177.584 0.228 0.000 1.181 301 A CA 1.673 53.796 52.037 0.142 0.000 0.623 301 A CB -0.615 18.402 19.000 0.028 0.000 0.818 301 A HN 0.880 nan 8.150 nan 0.000 0.443 302 K N 0.320 120.813 120.400 0.157 0.000 2.185 302 K HA 0.503 4.823 4.320 0.001 0.000 0.271 302 K C -0.465 176.168 176.600 0.054 0.000 1.013 302 K CA -0.307 56.038 56.287 0.095 0.000 0.943 302 K CB 0.880 33.401 32.500 0.035 0.000 0.998 302 K HN 0.029 nan 8.250 nan 0.000 0.468 303 S N 1.045 116.726 115.700 -0.032 0.000 2.585 303 S HA 0.143 4.613 4.470 0.001 0.000 0.273 303 S C -1.114 173.183 174.600 -0.504 0.000 1.339 303 S CA -0.516 57.543 58.200 -0.234 0.000 1.028 303 S CB 0.058 63.214 63.200 -0.073 0.000 0.906 303 S HN 0.568 nan 8.310 nan 0.000 0.528 304 Y N 2.995 122.570 120.300 -1.209 0.000 2.457 304 Y HA 0.432 4.985 4.550 0.004 0.000 0.343 304 Y C -2.293 173.292 175.900 -0.526 0.000 0.994 304 Y CA -2.076 55.438 58.100 -0.975 0.000 1.031 304 Y CB 2.163 39.688 38.460 -1.559 0.000 1.246 304 Y HN 0.399 nan 8.280 nan 0.000 0.449 305 P HA 0.016 nan 4.420 nan 0.000 0.251 305 P C -0.539 176.379 177.300 -0.636 0.000 1.223 305 P CA 0.671 62.967 63.100 -1.341 0.000 0.796 305 P CB 0.450 31.592 31.700 -0.931 0.000 1.068 306 N N 1.418 119.892 118.700 -0.377 0.000 2.558 306 N HA 0.027 4.767 4.740 0.001 0.000 0.242 306 N C 1.014 176.426 175.510 -0.165 0.000 0.979 306 N CA -0.273 52.645 53.050 -0.219 0.000 0.931 306 N CB 0.895 39.297 38.487 -0.142 0.000 1.122 306 N HN 0.055 nan 8.380 nan 0.000 0.508 307 E N 2.116 122.233 120.200 -0.139 0.000 2.333 307 E HA -0.132 4.219 4.350 0.001 0.000 0.198 307 E C -0.021 176.549 176.600 -0.051 0.000 1.007 307 E CA 1.007 57.355 56.400 -0.086 0.000 0.845 307 E CB 0.151 29.817 29.700 -0.056 0.000 0.766 307 E HN 0.477 nan 8.360 nan 0.000 0.507 308 E N 1.063 121.231 120.200 -0.053 0.000 2.358 308 E HA 0.008 4.359 4.350 0.001 0.000 0.195 308 E C 0.313 176.896 176.600 -0.029 0.000 1.010 308 E CA 0.524 56.904 56.400 -0.034 0.000 0.856 308 E CB 0.154 29.833 29.700 -0.034 0.000 0.795 308 E HN 0.238 nan 8.360 nan 0.000 0.504 309 K N 1.103 121.481 120.400 -0.038 0.000 2.098 309 K HA 0.055 4.376 4.320 0.001 0.000 0.257 309 K C 0.608 177.196 176.600 -0.021 0.000 0.999 309 K CA -0.186 56.084 56.287 -0.029 0.000 0.924 309 K CB 1.080 33.564 32.500 -0.026 0.000 1.028 309 K HN -0.156 nan 8.250 nan 0.000 0.466 310 D N 0.384 120.764 120.400 -0.033 0.000 2.219 310 D HA -0.071 4.569 4.640 0.001 0.000 0.205 310 D C -0.130 176.149 176.300 -0.036 0.000 0.970 310 D CA 0.910 54.882 54.000 -0.047 0.000 0.851 310 D CB 0.396 41.135 40.800 -0.102 0.000 0.943 310 D HN 0.571 nan 8.370 nan 0.000 0.488 311 A N -1.359 121.450 122.820 -0.017 0.000 2.479 311 A HA 0.538 4.859 4.320 0.001 0.000 0.296 311 A C -1.180 176.541 177.584 0.227 0.000 1.121 311 A CA -0.828 51.234 52.037 0.042 0.000 0.743 311 A CB 0.413 19.300 19.000 -0.188 0.000 1.323 311 A HN 0.170 nan 8.150 nan 0.000 0.415 312 W N 0.216 121.601 121.300 0.141 0.000 1.992 312 W HA 0.371 5.032 4.660 0.001 0.000 0.360 312 W C 0.513 177.178 176.519 0.244 0.000 1.369 312 W CA 1.065 58.538 57.345 0.213 0.000 1.403 312 W CB 0.373 30.003 29.460 0.284 0.000 1.215 312 W HN 0.776 nan 8.180 nan 0.000 0.643 313 D N 0.276 120.946 120.400 0.449 0.000 2.348 313 D HA 0.029 4.670 4.640 0.001 0.000 0.253 313 D C 0.883 177.349 176.300 0.278 0.000 1.161 313 D CA -0.052 54.113 54.000 0.275 0.000 0.876 313 D CB 1.401 42.311 40.800 0.183 0.000 1.160 313 D HN 0.189 nan 8.370 nan 0.000 0.459 314 V N 4.623 124.552 119.914 0.025 0.000 2.332 314 V HA -0.231 3.889 4.120 0.001 0.000 0.248 314 V C 2.155 178.138 176.094 -0.185 0.000 1.055 314 V CA 2.309 64.410 62.300 -0.332 0.000 1.038 314 V CB -0.473 30.802 31.823 -0.914 0.000 0.651 314 V HN 0.746 nan 8.190 nan 0.000 0.450 315 K N -0.869 119.477 120.400 -0.090 0.000 2.057 315 K HA -0.152 4.168 4.320 0.001 0.000 0.206 315 K C 2.155 178.776 176.600 0.036 0.000 1.050 315 K CA 2.065 58.318 56.287 -0.057 0.000 0.935 315 K CB -0.256 32.230 32.500 -0.024 0.000 0.715 315 K HN 0.482 nan 8.250 nan 0.000 0.439 316 M N 0.459 120.154 119.600 0.158 0.000 2.229 316 M HA -0.136 4.345 4.480 0.001 0.000 0.264 316 M C 2.114 178.563 176.300 0.248 0.000 1.063 316 M CA 0.884 56.363 55.300 0.298 0.000 1.114 316 M CB -0.207 32.695 32.600 0.503 0.000 1.387 316 M HN 0.214 nan 8.290 nan 0.000 0.420 317 L N 0.627 121.924 121.223 0.123 0.000 2.056 317 L HA -0.139 4.201 4.340 0.001 0.000 0.207 317 L C 2.145 178.869 176.870 -0.243 0.000 1.078 317 L CA 1.584 56.203 54.840 -0.368 0.000 0.749 317 L CB -0.786 41.068 42.059 -0.341 0.000 0.901 317 L HN 0.205 nan 8.230 nan 0.000 0.433 318 L N -0.303 120.823 121.223 -0.162 0.000 2.046 318 L HA -0.183 4.157 4.340 0.001 0.000 0.208 318 L C 2.346 179.231 176.870 0.024 0.000 1.077 318 L CA 1.756 56.510 54.840 -0.144 0.000 0.747 318 L CB -0.731 41.140 42.059 -0.314 0.000 0.896 318 L HN 0.413 nan 8.230 nan 0.000 0.432 319 E N -1.035 119.209 120.200 0.073 0.000 2.077 319 E HA -0.293 4.058 4.350 0.001 0.000 0.193 319 E C 2.127 178.803 176.600 0.127 0.000 0.989 319 E CA 1.266 57.761 56.400 0.158 0.000 0.800 319 E CB -0.135 29.650 29.700 0.142 0.000 0.746 319 E HN 0.503 nan 8.360 nan 0.000 0.452 320 Q N 0.432 120.274 119.800 0.069 0.000 2.084 320 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 320 Q C 1.827 177.879 176.000 0.085 0.000 0.978 320 Q CA 1.373 57.218 55.803 0.069 0.000 0.844 320 Q CB -0.383 28.342 28.738 -0.022 0.000 0.898 320 Q HN 0.286 nan 8.270 nan 0.000 0.426 321 F N 0.274 120.093 119.950 -0.219 0.000 2.095 321 F HA -0.190 4.337 4.527 0.000 0.000 0.298 321 F C 2.079 177.727 175.800 -0.253 0.000 1.104 321 F CA 1.944 59.657 58.000 -0.478 0.000 1.232 321 F CB -0.709 37.928 39.000 -0.603 0.000 0.987 321 F HN 0.042 nan 8.300 nan 0.000 0.475 322 S N 0.392 115.990 115.700 -0.169 0.000 2.383 322 S HA -0.221 4.249 4.470 0.001 0.000 0.229 322 S C 1.855 176.382 174.600 -0.122 0.000 1.030 322 S CA 1.430 59.524 58.200 -0.176 0.000 1.002 322 S CB -1.006 62.248 63.200 0.089 0.000 0.829 322 S HN 0.544 nan 8.310 nan 0.000 0.467 323 F N 2.811 122.685 119.950 -0.126 0.000 2.075 323 F HA -0.144 4.384 4.527 0.002 0.000 0.297 323 F C 1.881 177.626 175.800 -0.092 0.000 1.113 323 F CA 1.603 59.550 58.000 -0.089 0.000 1.218 323 F CB -0.324 38.649 39.000 -0.045 0.000 0.984 323 F HN 0.074 nan 8.300 nan 0.000 0.472 324 D N 0.181 120.623 120.400 0.069 0.000 2.219 324 D HA -0.118 4.522 4.640 0.001 0.000 0.205 324 D C 1.837 178.075 176.300 -0.103 0.000 0.970 324 D CA 1.142 55.155 54.000 0.021 0.000 0.851 324 D CB -0.100 40.766 40.800 0.110 0.000 0.943 324 D HN 0.355 nan 8.370 nan 0.000 0.488 325 I N 0.115 120.511 120.570 -0.291 0.000 3.928 325 I HA 0.135 4.305 4.170 0.001 0.000 0.335 325 I C 1.849 177.834 176.117 -0.219 0.000 1.325 325 I CA -0.056 61.051 61.300 -0.322 0.000 1.107 325 I CB 0.109 37.651 38.000 -0.763 0.000 1.014 325 I HN -0.189 nan 8.210 nan 0.000 0.400 326 A N 0.180 122.893 122.820 -0.179 0.000 1.903 326 A HA -0.254 4.066 4.320 0.001 0.000 0.219 326 A C 2.294 179.922 177.584 0.072 0.000 1.191 326 A CA 2.000 54.041 52.037 0.007 0.000 0.638 326 A CB -0.509 18.433 19.000 -0.096 0.000 0.823 326 A HN 0.436 nan 8.150 nan 0.000 0.451 327 E N -0.124 120.065 120.200 -0.019 0.000 2.051 327 E HA -0.207 4.143 4.350 0.001 0.000 0.192 327 E C 1.964 178.524 176.600 -0.066 0.000 0.991 327 E CA 1.801 58.187 56.400 -0.023 0.000 0.799 327 E CB -0.209 29.475 29.700 -0.028 0.000 0.748 327 E HN 0.723 nan 8.360 nan 0.000 0.449 328 E N 0.260 120.421 120.200 -0.065 0.000 2.072 328 E HA -0.076 4.275 4.350 0.001 0.000 0.191 328 E C 1.901 178.440 176.600 -0.101 0.000 0.985 328 E CA 1.174 57.534 56.400 -0.067 0.000 0.801 328 E CB -0.284 29.392 29.700 -0.039 0.000 0.750 328 E HN 0.292 nan 8.360 nan 0.000 0.452 329 A N 0.955 123.702 122.820 -0.122 0.000 1.972 329 A HA -0.196 4.124 4.320 0.001 0.000 0.219 329 A C 2.241 179.665 177.584 -0.266 0.000 1.169 329 A CA 1.758 53.716 52.037 -0.133 0.000 0.635 329 A CB -0.818 18.139 19.000 -0.071 0.000 0.810 329 A HN 0.328 nan 8.150 nan 0.000 0.446 330 S N -0.428 114.992 115.700 -0.466 0.000 2.500 330 S HA -0.092 4.379 4.470 0.001 0.000 0.239 330 S C 1.325 175.715 174.600 -0.349 0.000 0.989 330 S CA 1.446 59.213 58.200 -0.722 0.000 0.951 330 S CB -0.259 62.451 63.200 -0.817 0.000 0.759 330 S HN 0.630 nan 8.310 nan 0.000 0.523 331 K N 0.819 121.093 120.400 -0.210 0.000 2.373 331 K HA 0.306 4.627 4.320 0.001 0.000 0.202 331 K C -0.122 176.428 176.600 -0.084 0.000 1.025 331 K CA 0.031 56.243 56.287 -0.125 0.000 1.115 331 K CB 1.250 33.697 32.500 -0.088 0.000 0.858 331 K HN 0.469 nan 8.250 nan 0.000 0.525 332 V N -3.750 116.112 119.914 -0.086 0.000 3.040 332 V HA 0.233 4.354 4.120 0.001 0.000 0.312 332 V C 1.181 177.252 176.094 -0.039 0.000 1.115 332 V CA -1.314 60.958 62.300 -0.047 0.000 0.998 332 V CB 1.271 33.079 31.823 -0.024 0.000 1.042 332 V HN 0.140 nan 8.190 nan 0.000 0.433 333 c N 2.062 120.647 118.600 -0.025 0.000 2.432 333 c HA 0.258 4.828 4.570 0.001 0.000 0.277 333 c C 0.686 174.772 174.090 -0.008 0.000 1.249 333 c CA 1.032 57.352 56.329 -0.016 0.000 1.725 333 c CB -1.299 41.167 42.510 -0.073 0.000 2.028 333 c HN 0.710 nan 8.230 nan 0.000 0.477 334 L N -0.425 120.802 121.223 0.006 0.000 2.465 334 L HA 0.647 4.988 4.340 0.001 0.000 0.257 334 L C -0.593 176.334 176.870 0.095 0.000 0.988 334 L CA -0.352 54.525 54.840 0.061 0.000 0.827 334 L CB 1.837 43.948 42.059 0.087 0.000 1.397 334 L HN 0.173 nan 8.230 nan 0.000 0.410 335 A N 0.391 123.297 122.820 0.143 0.000 2.350 335 A HA 0.768 5.089 4.320 0.001 0.000 0.324 335 A C -1.656 176.124 177.584 0.326 0.000 1.118 335 A CA -0.320 51.841 52.037 0.207 0.000 0.783 335 A CB 1.137 20.207 19.000 0.117 0.000 1.236 335 A HN 0.802 nan 8.150 nan 0.000 0.457 336 H N 0.859 120.053 119.070 0.206 0.000 2.759 336 H HA 0.565 5.122 4.556 0.001 0.000 0.354 336 H C -1.392 173.825 175.328 -0.184 0.000 1.074 336 H CA -0.472 55.580 56.048 0.007 0.000 1.226 336 H CB 1.428 31.168 29.762 -0.037 0.000 1.648 336 H HN 0.675 nan 8.280 nan 0.000 0.529 337 L N 5.205 125.897 121.223 -0.886 0.000 2.289 337 L HA 0.466 4.806 4.340 0.001 0.000 0.285 337 L C -1.660 174.803 176.870 -0.679 0.000 1.049 337 L CA -0.038 54.247 54.840 -0.924 0.000 0.804 337 L CB 0.062 41.138 42.059 -1.640 0.000 1.195 337 L HN 0.519 nan 8.230 nan 0.000 0.428 338 F N 3.841 123.623 119.950 -0.280 0.000 2.426 338 F HA 0.633 5.161 4.527 0.002 0.000 0.348 338 F C 0.607 176.338 175.800 -0.115 0.000 1.124 338 F CA -0.204 57.653 58.000 -0.237 0.000 1.008 338 F CB 1.978 40.610 39.000 -0.614 0.000 1.139 338 F HN 0.580 nan 8.300 nan 0.000 0.452 339 T N 2.052 116.743 114.554 0.229 0.000 2.831 339 T HA 0.484 4.834 4.350 0.001 0.000 0.287 339 T C -2.064 172.880 174.700 0.408 0.000 1.070 339 T CA -0.466 61.803 62.100 0.282 0.000 1.010 339 T CB 1.116 70.032 68.868 0.080 0.000 1.264 339 T HN 0.423 nan 8.240 nan 0.000 0.532 340 Y N 2.377 122.738 120.300 0.102 0.000 2.563 340 Y HA 0.435 4.986 4.550 0.002 0.000 0.351 340 Y C -0.825 174.994 175.900 -0.134 0.000 1.087 340 Y CA -0.480 57.619 58.100 -0.002 0.000 1.272 340 Y CB 0.359 38.834 38.460 0.025 0.000 1.095 340 Y HN 0.675 nan 8.280 nan 0.000 0.620 341 Q N 1.507 121.040 119.800 -0.444 0.000 2.377 341 Q HA 0.345 4.686 4.340 0.001 0.000 0.279 341 Q C -1.815 173.754 176.000 -0.718 0.000 1.049 341 Q CA -1.110 54.384 55.803 -0.514 0.000 0.825 341 Q CB 2.288 30.783 28.738 -0.405 0.000 1.401 341 Q HN 0.282 nan 8.270 nan 0.000 0.404 342 D N 2.326 122.411 120.400 -0.526 0.000 2.494 342 D HA 0.246 4.886 4.640 0.001 0.000 0.217 342 D C -0.886 175.221 176.300 -0.321 0.000 1.153 342 D CA -0.261 53.484 54.000 -0.425 0.000 0.954 342 D CB -0.115 40.499 40.800 -0.310 0.000 1.034 342 D HN 0.271 nan 8.370 nan 0.000 0.518 343 F N 1.293 121.160 119.950 -0.138 0.000 2.595 343 F HA 0.023 4.550 4.527 -0.001 0.000 0.359 343 F C 1.507 177.223 175.800 -0.141 0.000 1.147 343 F CA -0.327 57.616 58.000 -0.096 0.000 1.341 343 F CB 0.182 39.133 39.000 -0.081 0.000 1.104 343 F HN 0.221 nan 8.300 nan 0.000 0.603 344 D N 1.920 122.392 120.400 0.120 0.000 2.423 344 D HA 0.071 4.712 4.640 0.001 0.000 0.238 344 D C 0.376 176.666 176.300 -0.017 0.000 1.142 344 D CA 0.345 54.354 54.000 0.015 0.000 0.884 344 D CB 0.317 41.138 40.800 0.034 0.000 1.199 344 D HN 0.560 nan 8.370 nan 0.000 0.438 345 M N 2.246 121.816 119.600 -0.049 0.000 2.393 345 M HA -0.248 4.232 4.480 0.001 0.000 0.201 345 M C 1.003 177.286 176.300 -0.028 0.000 0.403 345 M CA 0.789 56.082 55.300 -0.011 0.000 0.471 345 M CB -1.804 30.812 32.600 0.026 0.000 1.669 345 M HN 0.767 nan 8.290 nan 0.000 0.864 346 G N -1.391 107.272 108.800 -0.228 0.000 2.162 346 G HA2 -0.257 3.703 3.960 0.001 0.000 0.260 346 G HA3 -0.257 3.703 3.960 0.001 0.000 0.260 346 G C 0.075 174.952 174.900 -0.038 0.000 0.976 346 G CA 0.424 45.415 45.100 -0.181 0.000 0.655 346 G HN 0.542 nan 8.290 nan 0.000 0.533 347 T N 0.570 115.117 114.554 -0.012 0.000 2.916 347 T HA 0.434 4.785 4.350 0.001 0.000 0.303 347 T C 1.733 176.495 174.700 0.102 0.000 1.025 347 T CA 0.576 62.682 62.100 0.010 0.000 1.142 347 T CB 1.222 70.053 68.868 -0.061 0.000 0.947 347 T HN 0.247 nan 8.240 nan 0.000 0.544 348 L N 1.871 123.130 121.223 0.060 0.000 2.609 348 L HA 0.439 4.779 4.340 0.001 0.000 0.230 348 L C 1.301 178.242 176.870 0.119 0.000 1.064 348 L CA 0.022 54.936 54.840 0.123 0.000 0.873 348 L CB 0.289 42.390 42.059 0.071 0.000 1.139 348 L HN 0.797 nan 8.230 nan 0.000 0.490 349 G N -0.561 108.234 108.800 -0.009 0.000 2.550 349 G HA2 0.577 4.538 3.960 0.001 0.000 0.293 349 G HA3 0.577 4.538 3.960 0.001 0.000 0.293 349 G C -2.410 172.425 174.900 -0.108 0.000 1.402 349 G CA -0.309 44.766 45.100 -0.042 0.000 0.784 349 G HN -0.197 nan 8.290 nan 0.000 0.482 350 L N -0.790 120.361 121.223 -0.120 0.000 2.653 350 L HA 0.907 5.248 4.340 0.001 0.000 0.257 350 L C -0.698 176.071 176.870 -0.168 0.000 0.969 350 L CA 0.170 54.916 54.840 -0.156 0.000 0.869 350 L CB 1.950 43.829 42.059 -0.298 0.000 1.439 350 L HN 1.866 nan 8.230 nan 0.000 0.414 351 A N 1.465 124.165 122.820 -0.200 0.000 2.610 351 A HA 0.757 5.078 4.320 0.001 0.000 0.291 351 A C -2.162 175.248 177.584 -0.290 0.000 1.086 351 A CA -0.457 51.464 52.037 -0.193 0.000 0.677 351 A CB 0.937 19.999 19.000 0.103 0.000 1.278 351 A HN 0.485 nan 8.150 nan 0.000 0.414 352 Y N 0.459 120.752 120.300 -0.012 0.000 2.335 352 Y HA 0.621 5.171 4.550 0.000 0.000 0.323 352 Y C 1.116 177.014 175.900 -0.002 0.000 1.224 352 Y CA 0.275 58.351 58.100 -0.040 0.000 1.241 352 Y CB 1.503 39.951 38.460 -0.021 0.000 1.235 352 Y HN 1.884 nan 8.280 nan 0.000 0.492 353 G N -0.102 108.791 108.800 0.155 0.000 2.629 353 G HA2 0.380 4.340 3.960 0.001 0.000 0.686 353 G HA3 0.380 4.340 3.960 0.001 0.000 0.686 353 G C 0.288 175.228 174.900 0.066 0.000 1.232 353 G CA -0.256 44.905 45.100 0.103 0.000 0.803 353 G HN 1.572 nan 8.290 nan 0.000 0.638 354 G N -1.257 107.583 108.800 0.068 0.000 2.305 354 G HA2 0.147 4.107 3.960 0.001 0.000 0.287 354 G HA3 0.147 4.107 3.960 0.001 0.000 0.287 354 G C 0.613 175.510 174.900 -0.005 0.000 1.036 354 G CA 1.707 46.866 45.100 0.099 0.000 0.887 354 G HN 2.275 nan 8.290 nan 0.000 0.505 355 S N -0.036 115.612 115.700 -0.087 0.000 2.473 355 S HA 0.743 5.214 4.470 0.001 0.000 0.307 355 S C -0.453 174.083 174.600 -0.105 0.000 1.094 355 S CA -0.891 57.222 58.200 -0.145 0.000 1.070 355 S CB 2.018 65.121 63.200 -0.162 0.000 1.019 355 S HN 0.067 nan 8.310 nan 0.000 0.480 356 P HA 0.063 nan 4.420 nan 0.000 0.236 356 P C 0.077 177.335 177.300 -0.071 0.000 1.177 356 P CA 0.046 63.108 63.100 -0.064 0.000 0.773 356 P CB 0.084 31.761 31.700 -0.038 0.000 0.878 357 R N 1.103 121.554 120.500 -0.082 0.000 2.638 357 R HA 0.246 4.587 4.340 0.001 0.000 0.268 357 R C 0.629 176.873 176.300 -0.093 0.000 1.006 357 R CA 0.215 56.270 56.100 -0.075 0.000 1.088 357 R CB -0.423 29.833 30.300 -0.074 0.000 0.950 357 R HN 0.095 nan 8.270 nan 0.000 0.419 358 A N 3.445 126.224 122.820 -0.069 0.000 2.520 358 A HA 0.057 4.377 4.320 0.001 0.000 0.245 358 A C 0.161 177.691 177.584 -0.090 0.000 1.072 358 A CA -0.022 51.974 52.037 -0.068 0.000 0.761 358 A CB -0.038 18.942 19.000 -0.034 0.000 1.004 358 A HN 0.932 nan 8.150 nan 0.000 0.499 359 N N -0.375 118.253 118.700 -0.120 0.000 2.753 359 N HA -0.172 4.568 4.740 0.001 0.000 0.251 359 N C 0.111 175.459 175.510 -0.270 0.000 1.097 359 N CA 1.381 54.361 53.050 -0.116 0.000 0.786 359 N CB -1.982 36.516 38.487 0.017 0.000 1.137 359 N HN 1.043 nan 8.380 nan 0.000 0.566 360 S N -0.308 115.167 115.700 -0.376 0.000 2.562 360 S HA 0.668 5.138 4.470 0.001 0.000 0.275 360 S C -0.097 174.143 174.600 -0.601 0.000 1.281 360 S CA -0.338 57.663 58.200 -0.332 0.000 1.045 360 S CB 1.914 65.003 63.200 -0.186 0.000 0.962 360 S HN 0.351 nan 8.310 nan 0.000 0.503 361 H N -0.439 118.578 119.070 -0.088 0.000 2.966 361 H HA 0.843 5.400 4.556 0.001 0.000 0.330 361 H C 0.379 175.661 175.328 -0.078 0.000 1.292 361 H CA -0.140 55.867 56.048 -0.069 0.000 1.127 361 H CB 1.674 31.394 29.762 -0.069 0.000 1.863 361 H HN 1.195 nan 8.280 nan 0.000 0.543 362 G N -1.269 107.600 108.800 0.114 0.000 2.334 362 G HA2 0.486 4.447 3.960 0.001 0.000 0.315 362 G HA3 0.486 4.447 3.960 0.001 0.000 0.315 362 G C -0.164 174.798 174.900 0.104 0.000 1.284 362 G CA -0.011 45.138 45.100 0.083 0.000 0.985 362 G HN 1.543 nan 8.290 nan 0.000 0.504 363 G N -2.432 106.445 108.800 0.129 0.000 2.396 363 G HA2 0.478 4.439 3.960 0.001 0.000 0.254 363 G HA3 0.478 4.439 3.960 0.001 0.000 0.254 363 G C 0.530 175.453 174.900 0.039 0.000 1.248 363 G CA 0.783 45.941 45.100 0.096 0.000 1.033 363 G HN 2.468 nan 8.290 nan 0.000 0.502 364 V N -2.004 117.882 119.914 -0.046 0.000 2.843 364 V HA 0.341 4.461 4.120 0.001 0.000 0.305 364 V C 1.295 177.378 176.094 -0.019 0.000 1.120 364 V CA 0.039 62.294 62.300 -0.076 0.000 1.254 364 V CB -0.559 31.131 31.823 -0.222 0.000 0.901 364 V HN 2.511 nan 8.190 nan 0.000 0.503 365 c N 4.406 123.015 118.600 0.014 0.000 0.399 365 c HA -0.064 4.506 4.570 0.001 0.000 0.064 365 c C -1.617 172.476 174.090 0.006 0.000 0.220 365 c CA -0.487 55.847 56.329 0.009 0.000 1.056 365 c CB -1.830 40.678 42.510 -0.005 0.000 3.131 365 c HN 1.154 nan 8.230 nan 0.000 1.076 366 P HA 0.222 nan 4.420 nan 0.000 0.263 366 P C -0.617 176.738 177.300 0.091 0.000 1.195 366 P CA 0.740 63.845 63.100 0.009 0.000 0.762 366 P CB 0.579 32.146 31.700 -0.222 0.000 0.799 367 K N 2.700 123.200 120.400 0.167 0.000 2.426 367 K HA 0.600 4.920 4.320 0.001 0.000 0.254 367 K C -0.637 176.068 176.600 0.175 0.000 0.936 367 K CA -0.851 55.513 56.287 0.128 0.000 0.801 367 K CB 1.486 34.008 32.500 0.037 0.000 1.139 367 K HN 0.441 nan 8.250 nan 0.000 0.424 368 A N 3.577 126.485 122.820 0.146 0.000 2.407 368 A HA 0.256 4.577 4.320 0.001 0.000 0.248 368 A C -1.393 176.175 177.584 -0.027 0.000 1.082 368 A CA -0.134 51.874 52.037 -0.049 0.000 0.785 368 A CB 0.055 19.033 19.000 -0.037 0.000 1.020 368 A HN 0.779 nan 8.150 nan 0.000 0.489 369 Y N 1.579 121.739 120.300 -0.234 0.000 2.361 369 Y HA 0.447 4.997 4.550 0.001 0.000 0.328 369 Y C -1.283 174.543 175.900 -0.124 0.000 1.044 369 Y CA -0.910 57.098 58.100 -0.153 0.000 1.085 369 Y CB 1.179 39.529 38.460 -0.184 0.000 1.194 369 Y HN 0.709 nan 8.280 nan 0.000 0.438 370 Y N 5.495 125.337 120.300 -0.763 0.000 2.436 370 Y HA 0.336 4.887 4.550 0.001 0.000 0.343 370 Y C 0.047 175.471 175.900 -0.793 0.000 1.008 370 Y CA 0.092 57.842 58.100 -0.583 0.000 1.241 370 Y CB 0.848 39.084 38.460 -0.374 0.000 1.153 370 Y HN 0.598 nan 8.280 nan 0.000 0.521 371 S N 8.584 123.696 115.700 -0.980 0.000 2.416 371 S HA 0.285 4.756 4.470 0.001 0.000 0.287 371 S C -1.768 172.418 174.600 -0.689 0.000 1.139 371 S CA -1.517 56.344 58.200 -0.565 0.000 1.058 371 S CB 0.755 63.867 63.200 -0.148 0.000 0.967 371 S HN 0.648 nan 8.310 nan 0.000 0.495 372 P HA -0.052 nan 4.420 nan 0.000 0.220 372 P C 1.272 178.501 177.300 -0.118 0.000 1.148 372 P CA 0.517 63.514 63.100 -0.171 0.000 0.803 372 P CB 0.155 31.854 31.700 -0.001 0.000 0.782 373 V N -0.384 119.468 119.914 -0.103 0.000 2.446 373 V HA -0.024 4.097 4.120 0.001 0.000 0.244 373 V C 2.463 178.490 176.094 -0.112 0.000 1.039 373 V CA 2.330 64.584 62.300 -0.077 0.000 1.045 373 V CB -1.615 30.176 31.823 -0.052 0.000 0.681 373 V HN 0.136 nan 8.190 nan 0.000 0.459 374 G N -1.040 107.682 108.800 -0.131 0.000 2.572 374 G HA2 -0.088 3.873 3.960 0.001 0.000 0.216 374 G HA3 -0.088 3.873 3.960 0.001 0.000 0.216 374 G C 0.888 175.818 174.900 0.050 0.000 1.133 374 G CA 0.245 45.323 45.100 -0.038 0.000 0.791 374 G HN 0.374 nan 8.290 nan 0.000 0.538 375 K N -0.720 119.584 120.400 -0.160 0.000 3.160 375 K HA -0.200 4.121 4.320 0.001 0.000 0.280 375 K C 0.329 176.915 176.600 -0.024 0.000 1.154 375 K CA 1.742 57.974 56.287 -0.093 0.000 0.822 375 K CB -2.053 30.484 32.500 0.061 0.000 1.239 375 K HN 0.802 nan 8.250 nan 0.000 0.489 376 K N -1.346 118.929 120.400 -0.208 0.000 2.578 376 K HA 0.402 4.723 4.320 0.001 0.000 0.287 376 K C -0.917 175.568 176.600 -0.190 0.000 1.010 376 K CA -1.068 55.189 56.287 -0.050 0.000 0.889 376 K CB 0.973 33.439 32.500 -0.056 0.000 1.514 376 K HN -0.187 nan 8.250 nan 0.000 0.424 377 N N 1.207 119.844 118.700 -0.104 0.000 2.514 377 N HA 0.336 5.077 4.740 0.001 0.000 0.277 377 N C -0.215 175.020 175.510 -0.458 0.000 1.126 377 N CA -0.271 52.620 53.050 -0.264 0.000 0.978 377 N CB 0.731 39.055 38.487 -0.272 0.000 1.106 377 N HN 0.604 nan 8.380 nan 0.000 0.461 378 I N -1.448 118.828 120.570 -0.490 0.000 3.067 378 I HA 0.584 4.755 4.170 0.001 0.000 0.312 378 I C -1.197 174.491 176.117 -0.715 0.000 1.073 378 I CA -0.951 60.067 61.300 -0.471 0.000 1.016 378 I CB 1.481 39.406 38.000 -0.125 0.000 1.227 378 I HN 0.219 nan 8.210 nan 0.000 0.456 379 Y N 1.855 122.123 120.300 -0.053 0.000 2.468 379 Y HA 0.540 5.091 4.550 0.001 0.000 0.342 379 Y C 0.316 176.182 175.900 -0.056 0.000 1.021 379 Y CA -0.839 57.233 58.100 -0.047 0.000 1.079 379 Y CB 1.844 40.273 38.460 -0.051 0.000 1.226 379 Y HN 0.377 nan 8.280 nan 0.000 0.460 380 L N 2.521 123.778 121.223 0.055 0.000 2.728 380 L HA 0.143 4.483 4.340 0.001 0.000 0.235 380 L C 0.389 177.352 176.870 0.155 0.000 1.197 380 L CA -0.085 54.725 54.840 -0.051 0.000 0.992 380 L CB -0.429 41.479 42.059 -0.253 0.000 1.263 380 L HN 0.613 nan 8.230 nan 0.000 0.484 381 N N 0.241 119.039 118.700 0.164 0.000 3.209 381 N HA 0.063 4.804 4.740 0.001 0.000 0.309 381 N C -0.279 175.335 175.510 0.174 0.000 1.384 381 N CA -0.085 53.052 53.050 0.145 0.000 1.173 381 N CB 0.308 38.844 38.487 0.082 0.000 1.460 381 N HN 0.226 nan 8.380 nan 0.000 0.534 382 S N -1.782 114.068 115.700 0.250 0.000 2.651 382 S HA 0.956 5.426 4.470 0.001 0.000 0.279 382 S C -0.227 174.436 174.600 0.104 0.000 1.148 382 S CA -0.556 57.774 58.200 0.217 0.000 0.837 382 S CB 2.204 65.549 63.200 0.240 0.000 1.138 382 S HN 0.528 nan 8.310 nan 0.000 0.478 383 G N -0.359 108.425 108.800 -0.026 0.000 2.506 383 G HA2 0.619 4.579 3.960 0.001 0.000 0.292 383 G HA3 0.619 4.579 3.960 0.001 0.000 0.292 383 G C -1.948 172.471 174.900 -0.802 0.000 1.425 383 G CA -0.304 44.648 45.100 -0.247 0.000 0.788 383 G HN 1.643 nan 8.290 nan 0.000 0.490 384 L N -2.675 118.085 121.223 -0.771 0.000 2.465 384 L HA 0.985 5.326 4.340 0.001 0.000 0.257 384 L C -0.594 176.017 176.870 -0.432 0.000 0.988 384 L CA -0.771 53.535 54.840 -0.890 0.000 0.827 384 L CB 1.862 43.572 42.059 -0.581 0.000 1.397 384 L HN 0.521 nan 8.230 nan 0.000 0.410 385 T N 0.777 115.117 114.554 -0.357 0.000 2.881 385 T HA 0.648 4.998 4.350 0.001 0.000 0.290 385 T C -0.949 173.798 174.700 0.079 0.000 1.000 385 T CA -0.515 61.563 62.100 -0.038 0.000 0.978 385 T CB 1.640 70.496 68.868 -0.021 0.000 0.997 385 T HN 0.831 nan 8.240 nan 0.000 0.443 386 S N 1.021 116.846 115.700 0.207 0.000 2.472 386 S HA 0.518 4.989 4.470 0.001 0.000 0.303 386 S C 1.005 175.721 174.600 0.193 0.000 1.099 386 S CA -0.568 57.745 58.200 0.188 0.000 1.077 386 S CB 0.884 64.130 63.200 0.076 0.000 1.031 386 S HN 0.833 nan 8.310 nan 0.000 0.487 387 T N 0.974 115.672 114.554 0.239 0.000 3.186 387 T HA 0.345 4.696 4.350 0.001 0.000 0.257 387 T C 0.188 174.922 174.700 0.057 0.000 1.029 387 T CA -0.271 61.976 62.100 0.245 0.000 0.916 387 T CB -0.269 68.817 68.868 0.364 0.000 1.041 387 T HN 0.486 nan 8.240 nan 0.000 0.562 388 K N 1.214 121.452 120.400 -0.270 0.000 2.292 388 K HA 0.566 4.886 4.320 0.001 0.000 0.257 388 K C -1.637 174.776 176.600 -0.311 0.000 0.940 388 K CA -0.737 55.211 56.287 -0.564 0.000 0.811 388 K CB 1.009 32.686 32.500 -1.371 0.000 1.120 388 K HN 0.069 nan 8.250 nan 0.000 0.428 389 N N 2.652 121.239 118.700 -0.187 0.000 2.455 389 N HA 0.217 4.958 4.740 0.001 0.000 0.285 389 N C -1.779 173.719 175.510 -0.020 0.000 1.080 389 N CA -0.253 52.711 53.050 -0.144 0.000 0.932 389 N CB 0.514 38.993 38.487 -0.014 0.000 1.610 389 N HN 0.612 nan 8.380 nan 0.000 0.493 390 Y N 1.579 121.837 120.300 -0.071 0.000 3.078 390 Y HA -0.185 4.365 4.550 -0.001 0.000 0.202 390 Y C 1.456 177.319 175.900 -0.062 0.000 1.322 390 Y CA 1.359 59.427 58.100 -0.052 0.000 1.118 390 Y CB -1.650 36.793 38.460 -0.027 0.000 1.343 390 Y HN 0.909 nan 8.280 nan 0.000 0.499 391 G N -0.254 108.538 108.800 -0.014 0.000 2.187 391 G HA2 -0.349 3.611 3.960 0.001 0.000 0.261 391 G HA3 -0.349 3.611 3.960 0.001 0.000 0.261 391 G C 0.170 175.062 174.900 -0.015 0.000 1.000 391 G CA 0.872 45.951 45.100 -0.035 0.000 0.718 391 G HN 0.715 nan 8.290 nan 0.000 0.519 392 K N -0.642 119.752 120.400 -0.010 0.000 2.536 392 K HA 0.549 4.870 4.320 0.001 0.000 0.269 392 K C -0.271 176.358 176.600 0.049 0.000 0.965 392 K CA -0.507 55.802 56.287 0.037 0.000 0.860 392 K CB 1.086 33.618 32.500 0.054 0.000 1.423 392 K HN -0.007 nan 8.250 nan 0.000 0.438 393 T N 3.677 118.313 114.554 0.137 0.000 2.834 393 T HA 0.175 4.525 4.350 0.001 0.000 0.298 393 T C 0.663 175.440 174.700 0.129 0.000 0.966 393 T CA -0.361 61.858 62.100 0.198 0.000 1.141 393 T CB -0.278 68.705 68.868 0.192 0.000 0.905 393 T HN 0.476 nan 8.240 nan 0.000 0.535 394 I N 1.583 122.232 120.570 0.132 0.000 2.882 394 I HA 0.348 4.519 4.170 0.001 0.000 0.286 394 I C 0.236 176.436 176.117 0.138 0.000 1.139 394 I CA -0.869 60.505 61.300 0.123 0.000 1.379 394 I CB 0.319 38.395 38.000 0.127 0.000 1.410 394 I HN 0.441 nan 8.210 nan 0.000 0.594 395 L N 3.229 124.518 121.223 0.110 0.000 2.467 395 L HA 0.057 4.397 4.340 0.001 0.000 0.270 395 L C 1.982 178.931 176.870 0.132 0.000 1.205 395 L CA 0.144 55.045 54.840 0.101 0.000 0.828 395 L CB 0.835 42.932 42.059 0.062 0.000 1.101 395 L HN 0.904 nan 8.230 nan 0.000 0.479 396 T N -1.647 112.980 114.554 0.122 0.000 2.833 396 T HA -0.190 4.161 4.350 0.001 0.000 0.269 396 T C 1.562 176.305 174.700 0.071 0.000 1.054 396 T CA 1.292 63.459 62.100 0.111 0.000 1.135 396 T CB -0.231 68.651 68.868 0.023 0.000 0.869 396 T HN 0.747 nan 8.240 nan 0.000 0.466 397 K N 1.450 121.879 120.400 0.048 0.000 2.147 397 K HA -0.103 4.218 4.320 0.001 0.000 0.205 397 K C 2.057 178.687 176.600 0.049 0.000 1.049 397 K CA 1.576 57.881 56.287 0.031 0.000 0.936 397 K CB -0.231 32.273 32.500 0.007 0.000 0.722 397 K HN 0.472 nan 8.250 nan 0.000 0.446 398 E N 0.924 121.167 120.200 0.071 0.000 2.076 398 E HA -0.070 4.281 4.350 0.001 0.000 0.190 398 E C 2.219 178.892 176.600 0.121 0.000 0.979 398 E CA 0.822 57.271 56.400 0.082 0.000 0.807 398 E CB -0.120 29.631 29.700 0.085 0.000 0.761 398 E HN 0.483 nan 8.360 nan 0.000 0.454 399 A N 1.929 124.850 122.820 0.168 0.000 1.908 399 A HA -0.253 4.068 4.320 0.001 0.000 0.218 399 A C 1.657 179.370 177.584 0.215 0.000 1.181 399 A CA 1.948 54.131 52.037 0.243 0.000 0.627 399 A CB -0.528 18.695 19.000 0.371 0.000 0.818 399 A HN 0.094 nan 8.150 nan 0.000 0.445 400 D N 0.133 120.623 120.400 0.148 0.000 2.133 400 D HA -0.154 4.486 4.640 0.001 0.000 0.195 400 D C 1.879 178.250 176.300 0.118 0.000 0.997 400 D CA 1.215 55.285 54.000 0.117 0.000 0.840 400 D CB -0.382 40.453 40.800 0.060 0.000 0.947 400 D HN 0.480 nan 8.370 nan 0.000 0.452 401 L N 0.078 121.358 121.223 0.095 0.000 2.093 401 L HA -0.112 4.228 4.340 0.001 0.000 0.208 401 L C 2.467 179.411 176.870 0.124 0.000 1.085 401 L CA 0.420 55.309 54.840 0.081 0.000 0.755 401 L CB -0.322 41.767 42.059 0.051 0.000 0.904 401 L HN -0.033 nan 8.230 nan 0.000 0.435 402 V N -0.329 119.666 119.914 0.136 0.000 2.261 402 V HA -0.288 3.833 4.120 0.001 0.000 0.246 402 V C 2.570 178.787 176.094 0.205 0.000 1.047 402 V CA 2.474 64.863 62.300 0.148 0.000 1.015 402 V CB -0.827 31.087 31.823 0.151 0.000 0.642 402 V HN 0.463 nan 8.190 nan 0.000 0.446 403 T N -0.538 114.135 114.554 0.199 0.000 2.788 403 T HA -0.195 4.155 4.350 0.001 0.000 0.268 403 T C 1.924 176.734 174.700 0.183 0.000 1.044 403 T CA 1.990 64.176 62.100 0.142 0.000 1.139 403 T CB -0.419 68.540 68.868 0.152 0.000 0.867 403 T HN 0.558 nan 8.240 nan 0.000 0.454 404 T N 0.632 115.319 114.554 0.222 0.000 2.708 404 T HA -0.152 4.199 4.350 0.001 0.000 0.266 404 T C 1.745 176.642 174.700 0.328 0.000 1.037 404 T CA 1.723 64.002 62.100 0.298 0.000 1.146 404 T CB -0.433 68.510 68.868 0.125 0.000 0.865 404 T HN 0.654 nan 8.240 nan 0.000 0.435 405 H N 1.064 120.222 119.070 0.146 0.000 2.321 405 H HA -0.064 4.492 4.556 0.001 0.000 0.300 405 H C 2.272 177.709 175.328 0.181 0.000 1.087 405 H CA 1.553 57.679 56.048 0.130 0.000 1.319 405 H CB 0.146 29.968 29.762 0.099 0.000 1.379 405 H HN 0.153 nan 8.280 nan 0.000 0.501 406 E N 0.732 121.188 120.200 0.427 0.000 2.072 406 E HA -0.124 4.226 4.350 0.001 0.000 0.191 406 E C 2.550 179.367 176.600 0.361 0.000 0.985 406 E CA 0.785 57.442 56.400 0.428 0.000 0.801 406 E CB -0.328 29.619 29.700 0.411 0.000 0.750 406 E HN 0.560 nan 8.360 nan 0.000 0.452 407 L N 0.449 121.865 121.223 0.323 0.000 2.191 407 L HA -0.071 4.270 4.340 0.001 0.000 0.212 407 L C 2.388 179.561 176.870 0.505 0.000 1.103 407 L CA 1.051 56.103 54.840 0.354 0.000 0.769 407 L CB -0.727 41.449 42.059 0.195 0.000 0.908 407 L HN 0.188 nan 8.230 nan 0.000 0.438 408 G N -1.099 107.990 108.800 0.483 0.000 2.418 408 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 408 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 408 G C 1.375 176.415 174.900 0.234 0.000 1.158 408 G CA 0.406 45.757 45.100 0.418 0.000 0.771 408 G HN 0.338 nan 8.290 nan 0.000 0.545 409 H N 0.686 119.863 119.070 0.179 0.000 2.353 409 H HA -0.039 4.518 4.556 0.001 0.000 0.300 409 H C 2.610 178.027 175.328 0.148 0.000 1.090 409 H CA 1.393 57.501 56.048 0.099 0.000 1.327 409 H CB -0.466 29.329 29.762 0.054 0.000 1.383 409 H HN 0.442 nan 8.280 nan 0.000 0.508 410 N N -0.078 118.831 118.700 0.348 0.000 2.104 410 N HA -0.158 4.583 4.740 0.001 0.000 0.190 410 N C 1.340 176.967 175.510 0.194 0.000 1.024 410 N CA 0.796 54.003 53.050 0.261 0.000 0.853 410 N CB -0.185 38.471 38.487 0.281 0.000 1.008 410 N HN 0.099 nan 8.380 nan 0.000 0.424 411 F N -0.312 119.694 119.950 0.095 0.000 2.604 411 F HA 0.095 4.622 4.527 0.000 0.000 0.298 411 F C 1.892 177.654 175.800 -0.063 0.000 1.131 411 F CA 0.866 58.870 58.000 0.006 0.000 1.457 411 F CB 0.132 39.114 39.000 -0.030 0.000 1.095 411 F HN 0.144 nan 8.300 nan 0.000 0.574 412 G N -0.850 108.028 108.800 0.130 0.000 2.205 412 G HA2 -0.022 3.939 3.960 0.001 0.000 0.180 412 G HA3 -0.022 3.939 3.960 0.001 0.000 0.180 412 G C 0.254 175.191 174.900 0.062 0.000 1.004 412 G CA -0.334 44.801 45.100 0.057 0.000 0.670 412 G HN 0.532 nan 8.290 nan 0.000 0.496 413 A N 0.298 123.166 122.820 0.079 0.000 2.388 413 A HA 0.712 5.033 4.320 0.001 0.000 0.257 413 A C 0.417 178.058 177.584 0.094 0.000 1.095 413 A CA 0.154 52.230 52.037 0.064 0.000 0.791 413 A CB 0.486 19.521 19.000 0.059 0.000 1.029 413 A HN 0.433 nan 8.150 nan 0.000 0.489 414 E N 0.041 120.290 120.200 0.083 0.000 2.254 414 E HA 0.273 4.623 4.350 0.001 0.000 0.258 414 E C -0.746 175.929 176.600 0.124 0.000 1.033 414 E CA -0.702 55.750 56.400 0.087 0.000 0.893 414 E CB 0.635 30.367 29.700 0.053 0.000 1.204 414 E HN 0.821 nan 8.360 nan 0.000 0.425 415 H N 0.801 119.954 119.070 0.140 0.000 2.848 415 H HA 0.003 4.559 4.556 -0.000 0.000 0.341 415 H C -0.472 174.913 175.328 0.094 0.000 1.060 415 H CA -0.502 55.610 56.048 0.106 0.000 1.444 415 H CB 0.531 30.356 29.762 0.105 0.000 1.446 415 H HN 0.224 nan 8.280 nan 0.000 0.583 416 D N 5.080 125.637 120.400 0.262 0.000 2.424 416 D HA 0.050 4.691 4.640 0.001 0.000 0.244 416 D C -2.073 174.355 176.300 0.214 0.000 1.134 416 D CA -0.970 53.174 54.000 0.241 0.000 0.881 416 D CB 1.041 42.039 40.800 0.330 0.000 1.191 416 D HN 0.401 nan 8.370 nan 0.000 0.445 417 P HA 0.232 nan 4.420 nan 0.000 0.296 417 P C 0.057 177.470 177.300 0.187 0.000 1.301 417 P CA -0.518 62.670 63.100 0.146 0.000 0.862 417 P CB 1.496 33.259 31.700 0.105 0.000 1.046 418 D N 2.420 122.933 120.400 0.189 0.000 2.149 418 D HA -0.114 4.527 4.640 0.001 0.000 0.198 418 D C 2.155 178.526 176.300 0.117 0.000 0.990 418 D CA 1.730 55.842 54.000 0.187 0.000 0.839 418 D CB -0.737 40.157 40.800 0.155 0.000 0.948 418 D HN 0.633 nan 8.370 nan 0.000 0.460 419 G N -0.204 108.652 108.800 0.093 0.000 2.527 419 G HA2 -0.111 3.850 3.960 0.001 0.000 0.219 419 G HA3 -0.111 3.850 3.960 0.001 0.000 0.219 419 G C 0.636 175.574 174.900 0.064 0.000 1.117 419 G CA 0.211 45.352 45.100 0.068 0.000 0.759 419 G HN 0.250 nan 8.290 nan 0.000 0.556 420 L N 0.643 121.914 121.223 0.079 0.000 2.384 420 L HA 0.420 4.761 4.340 0.001 0.000 0.261 420 L C 1.517 178.434 176.870 0.078 0.000 1.024 420 L CA -0.730 54.151 54.840 0.069 0.000 0.899 420 L CB 1.669 43.769 42.059 0.068 0.000 1.243 420 L HN 0.064 nan 8.230 nan 0.000 0.449 421 A N 1.682 124.539 122.820 0.062 0.000 2.032 421 A HA -0.215 4.106 4.320 0.001 0.000 0.221 421 A C 2.111 179.740 177.584 0.074 0.000 1.165 421 A CA 1.920 53.992 52.037 0.058 0.000 0.645 421 A CB -0.212 18.810 19.000 0.036 0.000 0.807 421 A HN 0.844 nan 8.150 nan 0.000 0.453 422 E N -0.784 119.457 120.200 0.069 0.000 2.153 422 E HA -0.192 4.158 4.350 0.001 0.000 0.194 422 E C 1.361 178.030 176.600 0.115 0.000 0.988 422 E CA 1.572 58.018 56.400 0.076 0.000 0.811 422 E CB -0.202 29.522 29.700 0.041 0.000 0.746 422 E HN 0.640 nan 8.360 nan 0.000 0.466 423 c N -0.096 118.568 118.600 0.107 0.000 2.799 423 c HA 0.494 5.065 4.570 0.001 0.000 0.267 423 c C 1.025 175.276 174.090 0.270 0.000 1.257 423 c CA 0.089 56.495 56.329 0.128 0.000 1.702 423 c CB 0.010 42.568 42.510 0.081 0.000 1.934 423 c HN 0.393 nan 8.230 nan 0.000 0.594 424 A N 1.152 124.091 122.820 0.199 0.000 3.370 424 A HA 0.562 4.883 4.320 0.001 0.000 0.295 424 A C -2.905 174.677 177.584 -0.003 0.000 1.030 424 A CA -0.665 51.440 52.037 0.112 0.000 0.883 424 A CB -0.020 19.086 19.000 0.176 0.000 1.191 424 A HN 0.196 nan 8.150 nan 0.000 0.507 425 P HA 0.138 nan 4.420 nan 0.000 0.270 425 P C -0.060 177.148 177.300 -0.152 0.000 1.223 425 P CA -0.171 62.887 63.100 -0.071 0.000 0.785 425 P CB 0.609 32.256 31.700 -0.087 0.000 0.923 426 N N 1.419 120.045 118.700 -0.123 0.000 2.354 426 N HA 0.003 4.744 4.740 0.001 0.000 0.246 426 N C 1.359 176.746 175.510 -0.205 0.000 1.285 426 N CA -0.159 52.803 53.050 -0.146 0.000 0.925 426 N CB 0.052 38.481 38.487 -0.096 0.000 1.174 426 N HN 0.380 nan 8.380 nan 0.000 0.478 427 E N 0.468 120.522 120.200 -0.244 0.000 2.160 427 E HA -0.202 4.149 4.350 0.001 0.000 0.195 427 E C 0.619 177.069 176.600 -0.250 0.000 0.991 427 E CA 1.328 57.515 56.400 -0.356 0.000 0.810 427 E CB -0.334 29.144 29.700 -0.371 0.000 0.742 427 E HN 0.697 nan 8.360 nan 0.000 0.466 428 D N -0.402 119.907 120.400 -0.152 0.000 2.349 428 D HA -0.075 4.565 4.640 0.001 0.000 0.224 428 D C 1.124 177.373 176.300 -0.085 0.000 1.029 428 D CA 0.296 54.238 54.000 -0.097 0.000 0.879 428 D CB -0.067 40.694 40.800 -0.066 0.000 0.906 428 D HN 0.076 nan 8.370 nan 0.000 0.528 429 Q N -0.003 119.732 119.800 -0.107 0.000 2.188 429 Q HA 0.282 4.623 4.340 0.001 0.000 0.212 429 Q C 0.809 176.740 176.000 -0.115 0.000 0.846 429 Q CA 0.274 56.025 55.803 -0.086 0.000 0.989 429 Q CB 1.339 30.037 28.738 -0.067 0.000 1.114 429 Q HN 0.479 nan 8.270 nan 0.000 0.488 430 G N 0.079 108.792 108.800 -0.145 0.000 2.184 430 G HA2 -0.142 3.819 3.960 0.001 0.000 0.206 430 G HA3 -0.142 3.819 3.960 0.001 0.000 0.206 430 G C 0.525 175.281 174.900 -0.241 0.000 0.995 430 G CA -0.181 44.821 45.100 -0.163 0.000 0.651 430 G HN 0.765 nan 8.290 nan 0.000 0.511 431 G N -0.160 108.454 108.800 -0.310 0.000 2.693 431 G HA2 0.116 4.077 3.960 0.001 0.000 0.226 431 G HA3 0.116 4.077 3.960 0.001 0.000 0.226 431 G C -0.101 174.561 174.900 -0.396 0.000 1.354 431 G CA 0.192 45.063 45.100 -0.381 0.000 0.873 431 G HN 0.883 nan 8.290 nan 0.000 0.562 432 K N -0.536 119.641 120.400 -0.373 0.000 2.126 432 K HA 0.536 4.857 4.320 0.001 0.000 0.257 432 K C 0.028 176.442 176.600 -0.309 0.000 1.007 432 K CA -0.229 55.839 56.287 -0.366 0.000 0.928 432 K CB 0.440 32.644 32.500 -0.494 0.000 1.013 432 K HN 0.449 nan 8.250 nan 0.000 0.473 433 Y N -0.629 119.649 120.300 -0.037 0.000 2.408 433 Y HA 0.030 4.580 4.550 0.000 0.000 0.324 433 Y C 1.829 177.740 175.900 0.019 0.000 1.302 433 Y CA -0.224 57.869 58.100 -0.013 0.000 1.384 433 Y CB 0.463 38.933 38.460 0.017 0.000 1.367 433 Y HN 0.287 nan 8.280 nan 0.000 0.525 434 V N 1.219 121.201 119.914 0.112 0.000 2.392 434 V HA -0.260 3.860 4.120 0.001 0.000 0.249 434 V C 1.518 177.730 176.094 0.197 0.000 1.059 434 V CA 1.840 64.152 62.300 0.020 0.000 1.051 434 V CB -0.338 31.316 31.823 -0.283 0.000 0.658 434 V HN 0.691 nan 8.190 nan 0.000 0.455 435 M N -0.952 118.767 119.600 0.200 0.000 2.633 435 M HA 0.132 4.613 4.480 0.001 0.000 0.226 435 M C 0.365 176.851 176.300 0.311 0.000 1.137 435 M CA -0.412 55.006 55.300 0.198 0.000 1.020 435 M CB -1.416 31.262 32.600 0.130 0.000 1.675 435 M HN 0.382 nan 8.290 nan 0.000 0.500 436 Y N 2.994 123.397 120.300 0.172 0.000 2.597 436 Y HA 0.076 4.627 4.550 0.002 0.000 0.336 436 Y C -1.353 174.529 175.900 -0.031 0.000 1.216 436 Y CA -1.228 56.922 58.100 0.083 0.000 1.463 436 Y CB 0.507 39.002 38.460 0.059 0.000 1.303 436 Y HN 0.068 nan 8.280 nan 0.000 0.576 437 P HA -0.077 nan 4.420 nan 0.000 0.223 437 P C -0.474 176.598 177.300 -0.379 0.000 1.151 437 P CA 1.314 63.973 63.100 -0.735 0.000 0.787 437 P CB 0.284 31.584 31.700 -0.666 0.000 0.788 438 I N -0.081 120.349 120.570 -0.234 0.000 2.359 438 I HA 0.373 4.544 4.170 0.001 0.000 0.294 438 I C 0.701 176.872 176.117 0.092 0.000 0.987 438 I CA -1.983 59.315 61.300 -0.005 0.000 1.225 438 I CB 0.628 38.703 38.000 0.124 0.000 1.366 438 I HN -0.153 nan 8.210 nan 0.000 0.466 439 A N 6.009 128.848 122.820 0.032 0.000 2.371 439 A HA 0.583 4.904 4.320 0.001 0.000 0.257 439 A C -0.259 177.366 177.584 0.068 0.000 1.089 439 A CA -0.286 51.772 52.037 0.035 0.000 0.794 439 A CB 1.085 20.092 19.000 0.012 0.000 1.029 439 A HN 0.613 nan 8.150 nan 0.000 0.488 440 V N 1.618 121.568 119.914 0.060 0.000 3.007 440 V HA 0.406 4.526 4.120 0.001 0.000 0.311 440 V C 1.027 177.138 176.094 0.028 0.000 1.120 440 V CA 0.103 62.435 62.300 0.054 0.000 0.980 440 V CB 2.065 33.932 31.823 0.073 0.000 1.033 440 V HN 1.005 nan 8.190 nan 0.000 0.429 441 S N 3.196 118.900 115.700 0.007 0.000 2.402 441 S HA 0.048 4.518 4.470 0.001 0.000 0.233 441 S C 1.349 175.932 174.600 -0.029 0.000 1.030 441 S CA 1.799 59.992 58.200 -0.012 0.000 1.003 441 S CB -0.343 62.837 63.200 -0.034 0.000 0.813 441 S HN 2.208 nan 8.310 nan 0.000 0.477 442 G N 1.634 110.403 108.800 -0.052 0.000 2.141 442 G HA2 -0.178 3.783 3.960 0.001 0.000 0.195 442 G HA3 -0.178 3.783 3.960 0.001 0.000 0.195 442 G C 0.226 175.059 174.900 -0.112 0.000 1.012 442 G CA 0.366 45.431 45.100 -0.059 0.000 0.696 442 G HN 0.616 nan 8.290 nan 0.000 0.508 443 D N -0.302 119.965 120.400 -0.222 0.000 2.339 443 D HA 0.043 4.684 4.640 0.001 0.000 0.217 443 D C 0.406 176.513 176.300 -0.322 0.000 1.050 443 D CA 0.190 54.029 54.000 -0.270 0.000 0.856 443 D CB -0.113 40.506 40.800 -0.302 0.000 0.922 443 D HN 0.492 nan 8.370 nan 0.000 0.518 444 H N 1.043 120.067 119.070 -0.076 0.000 2.481 444 H HA 0.146 4.702 4.556 0.001 0.000 0.339 444 H C 1.005 176.262 175.328 -0.117 0.000 1.131 444 H CA -0.280 55.708 56.048 -0.100 0.000 1.301 444 H CB 2.050 31.738 29.762 -0.124 0.000 1.476 444 H HN 0.089 nan 8.280 nan 0.000 0.529 445 E N 1.909 122.116 120.200 0.011 0.000 2.114 445 E HA -0.233 4.118 4.350 0.001 0.000 0.199 445 E C 0.786 177.318 176.600 -0.113 0.000 1.008 445 E CA 1.516 57.883 56.400 -0.055 0.000 0.810 445 E CB 0.237 29.903 29.700 -0.057 0.000 0.739 445 E HN 0.468 nan 8.360 nan 0.000 0.456 446 N N 0.323 118.891 118.700 -0.219 0.000 2.446 446 N HA -0.044 4.696 4.740 0.001 0.000 0.179 446 N C 1.026 176.370 175.510 -0.277 0.000 1.054 446 N CA 0.569 53.371 53.050 -0.413 0.000 0.905 446 N CB -0.328 37.544 38.487 -1.024 0.000 0.973 446 N HN 0.308 nan 8.380 nan 0.000 0.448 447 N N 0.987 119.590 118.700 -0.161 0.000 2.091 447 N HA -0.162 4.578 4.740 0.001 0.000 0.193 447 N C 0.513 175.975 175.510 -0.080 0.000 1.021 447 N CA 1.089 54.086 53.050 -0.088 0.000 0.862 447 N CB -0.032 38.429 38.487 -0.043 0.000 1.018 447 N HN 0.256 nan 8.380 nan 0.000 0.429 448 K N -0.296 120.052 120.400 -0.086 0.000 2.500 448 K HA 0.212 4.532 4.320 0.001 0.000 0.206 448 K C -0.373 176.140 176.600 -0.145 0.000 1.034 448 K CA 0.110 56.334 56.287 -0.105 0.000 1.179 448 K CB 0.480 32.937 32.500 -0.071 0.000 0.884 448 K HN 0.092 nan 8.250 nan 0.000 0.493 449 M N -0.080 119.458 119.600 -0.103 0.000 2.690 449 M HA 0.387 4.868 4.480 0.001 0.000 0.302 449 M C -0.637 175.631 176.300 -0.052 0.000 1.234 449 M CA -0.947 54.322 55.300 -0.052 0.000 0.853 449 M CB 1.089 33.768 32.600 0.132 0.000 1.748 449 M HN -0.164 nan 8.290 nan 0.000 0.469 450 F N 0.572 120.523 119.950 0.001 0.000 2.385 450 F HA 0.373 4.900 4.527 0.000 0.000 0.336 450 F C 1.261 176.880 175.800 -0.301 0.000 1.100 450 F CA -0.101 57.860 58.000 -0.065 0.000 1.116 450 F CB 1.171 40.111 39.000 -0.100 0.000 1.166 450 F HN 0.612 nan 8.300 nan 0.000 0.511 451 S N 2.024 117.543 115.700 -0.302 0.000 2.617 451 S HA 0.081 4.552 4.470 0.001 0.000 0.259 451 S C 0.880 175.279 174.600 -0.335 0.000 1.301 451 S CA -0.681 57.003 58.200 -0.861 0.000 0.984 451 S CB 0.813 63.705 63.200 -0.513 0.000 0.954 451 S HN 0.643 nan 8.310 nan 0.000 0.572 452 Q N -0.221 119.395 119.800 -0.306 0.000 2.224 452 Q HA -0.043 4.298 4.340 0.001 0.000 0.203 452 Q C 2.387 178.363 176.000 -0.041 0.000 0.970 452 Q CA 1.057 56.786 55.803 -0.124 0.000 0.865 452 Q CB -1.036 27.646 28.738 -0.093 0.000 0.922 452 Q HN 0.818 nan 8.270 nan 0.000 0.445 453 c N 0.064 118.642 118.600 -0.036 0.000 2.453 453 c HA -0.063 4.508 4.570 0.001 0.000 0.277 453 c C 2.961 177.085 174.090 0.057 0.000 1.262 453 c CA 0.864 57.208 56.329 0.024 0.000 1.718 453 c CB -0.854 41.683 42.510 0.045 0.000 2.031 453 c HN 0.475 nan 8.230 nan 0.000 0.480 454 S N 0.637 116.384 115.700 0.079 0.000 2.356 454 S HA -0.180 4.290 4.470 0.001 0.000 0.223 454 S C 1.839 176.516 174.600 0.128 0.000 1.032 454 S CA 1.373 59.649 58.200 0.126 0.000 1.005 454 S CB -0.271 63.092 63.200 0.272 0.000 0.867 454 S HN 0.635 nan 8.310 nan 0.000 0.449 455 K N 1.043 121.536 120.400 0.155 0.000 2.063 455 K HA -0.148 4.173 4.320 0.001 0.000 0.208 455 K C 2.474 179.214 176.600 0.233 0.000 1.048 455 K CA 1.181 57.632 56.287 0.274 0.000 0.928 455 K CB -0.206 32.367 32.500 0.121 0.000 0.713 455 K HN 0.251 nan 8.250 nan 0.000 0.442 456 Q N 0.924 120.804 119.800 0.132 0.000 2.061 456 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 456 Q C 2.063 178.127 176.000 0.107 0.000 0.984 456 Q CA 1.885 57.763 55.803 0.126 0.000 0.846 456 Q CB 0.003 28.785 28.738 0.073 0.000 0.902 456 Q HN 0.223 nan 8.270 nan 0.000 0.421 457 S N 0.700 116.443 115.700 0.071 0.000 2.355 457 S HA -0.082 4.388 4.470 0.001 0.000 0.222 457 S C 2.056 176.655 174.600 -0.001 0.000 1.031 457 S CA 1.151 59.369 58.200 0.031 0.000 0.993 457 S CB -0.241 62.978 63.200 0.033 0.000 0.859 457 S HN 0.365 nan 8.310 nan 0.000 0.453 458 I N 0.123 120.689 120.570 -0.006 0.000 2.286 458 I HA -0.188 3.983 4.170 0.001 0.000 0.248 458 I C 2.229 178.270 176.117 -0.127 0.000 1.115 458 I CA 1.223 62.448 61.300 -0.125 0.000 1.392 458 I CB -0.288 37.504 38.000 -0.347 0.000 1.065 458 I HN 0.270 nan 8.210 nan 0.000 0.418 459 Y N 1.990 122.215 120.300 -0.125 0.000 2.421 459 Y HA -0.168 4.382 4.550 0.001 0.000 0.292 459 Y C 2.203 177.991 175.900 -0.187 0.000 1.136 459 Y CA 1.229 59.241 58.100 -0.146 0.000 1.255 459 Y CB -0.289 38.151 38.460 -0.033 0.000 0.991 459 Y HN 0.040 nan 8.280 nan 0.000 0.552 460 K N -1.102 119.159 120.400 -0.231 0.000 2.211 460 K HA -0.099 4.222 4.320 0.001 0.000 0.203 460 K C 1.528 177.934 176.600 -0.323 0.000 1.050 460 K CA 1.770 57.886 56.287 -0.284 0.000 0.945 460 K CB -0.055 32.359 32.500 -0.142 0.000 0.732 460 K HN 0.471 nan 8.250 nan 0.000 0.451 461 T N -2.861 111.516 114.554 -0.295 0.000 2.986 461 T HA 0.169 4.519 4.350 0.001 0.000 0.264 461 T C 1.542 176.050 174.700 -0.321 0.000 0.964 461 T CA -0.443 61.494 62.100 -0.271 0.000 0.895 461 T CB -0.138 68.615 68.868 -0.191 0.000 1.163 461 T HN 0.050 nan 8.240 nan 0.000 0.517 462 I N 1.729 122.087 120.570 -0.354 0.000 2.151 462 I HA -0.215 3.956 4.170 0.001 0.000 0.243 462 I C 2.531 178.402 176.117 -0.411 0.000 1.080 462 I CA 1.972 63.040 61.300 -0.388 0.000 1.339 462 I CB -0.022 37.748 38.000 -0.382 0.000 1.039 462 I HN 0.348 nan 8.210 nan 0.000 0.409 463 E N -0.210 119.797 120.200 -0.322 0.000 2.058 463 E HA -0.280 4.071 4.350 0.001 0.000 0.194 463 E C 2.254 178.732 176.600 -0.204 0.000 0.997 463 E CA 1.628 57.932 56.400 -0.161 0.000 0.801 463 E CB -0.127 29.471 29.700 -0.169 0.000 0.746 463 E HN 0.528 nan 8.360 nan 0.000 0.450 464 S N 0.069 115.625 115.700 -0.240 0.000 2.359 464 S HA -0.175 4.296 4.470 0.001 0.000 0.224 464 S C 1.867 176.325 174.600 -0.237 0.000 1.035 464 S CA 1.293 59.373 58.200 -0.200 0.000 1.018 464 S CB -0.132 62.954 63.200 -0.189 0.000 0.876 464 S HN 0.112 nan 8.310 nan 0.000 0.448 465 K N 1.484 121.689 120.400 -0.326 0.000 2.097 465 K HA 0.086 4.407 4.320 0.001 0.000 0.206 465 K C 2.421 178.666 176.600 -0.592 0.000 1.049 465 K CA 1.221 57.275 56.287 -0.390 0.000 0.933 465 K CB -1.168 31.070 32.500 -0.436 0.000 0.717 465 K HN 0.490 nan 8.250 nan 0.000 0.442 466 A N 1.702 124.021 122.820 -0.834 0.000 1.883 466 A HA -0.233 4.087 4.320 0.001 0.000 0.217 466 A C 2.191 179.629 177.584 -0.244 0.000 1.186 466 A CA 1.633 53.134 52.037 -0.894 0.000 0.624 466 A CB -0.540 18.214 19.000 -0.410 0.000 0.822 466 A HN 0.418 nan 8.150 nan 0.000 0.444 467 Q N -0.867 118.841 119.800 -0.154 0.000 2.170 467 Q HA -0.183 4.158 4.340 0.001 0.000 0.203 467 Q C 2.050 178.022 176.000 -0.046 0.000 0.976 467 Q CA 1.477 57.248 55.803 -0.053 0.000 0.858 467 Q CB -0.133 28.579 28.738 -0.042 0.000 0.907 467 Q HN 0.885 nan 8.270 nan 0.000 0.433 468 E N -0.091 120.058 120.200 -0.085 0.000 2.046 468 E HA -0.166 4.185 4.350 0.001 0.000 0.190 468 E C 1.461 178.062 176.600 0.000 0.000 0.982 468 E CA 1.582 57.952 56.400 -0.050 0.000 0.800 468 E CB 0.183 29.839 29.700 -0.073 0.000 0.756 468 E HN 0.549 nan 8.360 nan 0.000 0.449 469 c N -0.955 117.676 118.600 0.052 0.000 4.015 469 c HA 0.487 5.058 4.570 0.001 0.000 0.323 469 c C 0.052 174.324 174.090 0.303 0.000 1.724 469 c CA -1.053 55.358 56.329 0.137 0.000 1.828 469 c CB -0.972 41.599 42.510 0.101 0.000 3.083 469 c HN 0.045 nan 8.230 nan 0.000 0.640 470 F N 3.074 123.025 119.950 0.002 0.000 2.406 470 F HA 0.592 5.119 4.527 0.001 0.000 0.327 470 F C 0.824 176.637 175.800 0.022 0.000 1.153 470 F CA 0.106 58.123 58.000 0.028 0.000 1.218 470 F CB 0.497 39.549 39.000 0.087 0.000 1.215 470 F HN 0.349 nan 8.300 nan 0.000 0.570 471 Q N -0.399 119.503 119.800 0.171 0.000 2.892 471 Q HA 0.312 4.653 4.340 0.001 0.000 0.307 471 Q C -1.100 174.932 176.000 0.055 0.000 1.039 471 Q CA -1.149 54.705 55.803 0.085 0.000 0.792 471 Q CB 2.037 30.797 28.738 0.035 0.000 1.504 471 Q HN 0.561 nan 8.270 nan 0.000 0.487 472 E N 1.218 121.435 120.200 0.028 0.000 2.338 472 E HA 0.075 4.426 4.350 0.001 0.000 0.272 472 E C -0.623 175.973 176.600 -0.006 0.000 1.029 472 E CA -0.211 56.194 56.400 0.008 0.000 0.872 472 E CB 0.836 30.540 29.700 0.006 0.000 1.015 472 E HN 0.279 nan 8.360 nan 0.000 0.417 473 R N 2.338 122.827 120.500 -0.017 0.000 2.570 473 R HA 0.048 4.388 4.340 0.001 0.000 0.277 473 R C -0.868 175.424 176.300 -0.014 0.000 1.039 473 R CA 0.101 56.189 56.100 -0.021 0.000 1.065 473 R CB 0.564 30.848 30.300 -0.027 0.000 0.964 473 R HN 0.344 nan 8.270 nan 0.000 0.428 474 S N 3.232 118.925 115.700 -0.012 0.000 2.475 474 S HA 0.168 4.638 4.470 0.001 0.000 0.281 474 S C -0.332 174.264 174.600 -0.007 0.000 1.198 474 S CA -0.741 57.454 58.200 -0.008 0.000 1.063 474 S CB 1.089 64.286 63.200 -0.006 0.000 0.972 474 S HN 0.656 nan 8.310 nan 0.000 0.486 475 N N 0.000 118.697 118.700 -0.006 0.000 1.763 475 N HA 0.000 4.741 4.740 0.001 0.000 0.220 475 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 475 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 475 N HN 0.000 nan 8.380 nan 0.000 0.667