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 1v4x_1_B DATA FIRST_RESID 201 DATA SEQUENCE VEWTQQERSI IAGIFANLNY EDIGPKALAR CLIVYPWTQR YFGAYGDLST DATA SEQUENCE PDAIKGNAKI AAHGVKVLHG LDRAVKNMDN INEAYSELSV LHSDKLHVDP DATA SEQUENCE DNFRILGDCL TVVIAANLGD AFTVETQCAF QKFLAVVVFA LGRKYH 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 201 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 201 V C 0.000 175.796 176.094 -0.496 0.000 1.182 201 V CA 0.000 62.019 62.300 -0.469 0.000 1.235 201 V CB 0.000 31.408 31.823 -0.692 0.000 1.184 202 E N 1.334 121.283 120.200 -0.418 0.000 2.035 202 E HA 0.390 4.726 4.350 -0.024 0.000 0.271 202 E C -1.441 175.019 176.600 -0.234 0.000 0.953 202 E CA -0.136 56.116 56.400 -0.246 0.000 0.777 202 E CB 1.083 30.704 29.700 -0.131 0.000 1.104 202 E HN 0.618 8.978 8.360 -0.000 0.000 0.408 203 W N 2.104 123.409 121.300 0.008 0.000 2.251 203 W HA 0.156 4.811 4.660 -0.008 0.000 0.329 203 W C 1.008 177.533 176.519 0.010 0.000 1.234 203 W CA -0.614 56.740 57.345 0.015 0.000 1.228 203 W CB 1.049 30.523 29.460 0.023 0.000 1.135 203 W HN 0.306 8.486 8.180 -0.000 0.000 0.576 204 T N -1.019 113.716 114.554 0.301 0.000 2.934 204 T HA 0.119 4.455 4.350 -0.024 0.000 0.283 204 T C 0.681 175.463 174.700 0.137 0.000 1.005 204 T CA -0.688 61.510 62.100 0.164 0.000 1.041 204 T CB 1.729 70.665 68.868 0.113 0.000 1.042 204 T HN 0.422 8.662 8.240 -0.000 0.000 0.505 205 Q N 0.278 120.126 119.800 0.080 0.000 2.135 205 Q HA -0.166 4.160 4.340 -0.024 0.000 0.204 205 Q C 2.342 178.356 176.000 0.023 0.000 0.981 205 Q CA 1.946 57.773 55.803 0.041 0.000 0.856 205 Q CB -0.471 28.283 28.738 0.028 0.000 0.902 205 Q HN 0.885 9.155 8.270 -0.000 0.000 0.425 206 Q N -0.175 119.646 119.800 0.034 0.000 2.050 206 Q HA -0.225 4.101 4.340 -0.024 0.000 0.202 206 Q C 1.744 177.754 176.000 0.018 0.000 0.980 206 Q CA 1.778 57.593 55.803 0.020 0.000 0.840 206 Q CB -0.043 28.709 28.738 0.024 0.000 0.898 206 Q HN 0.527 8.797 8.270 -0.000 0.000 0.424 207 E N 0.039 120.275 120.200 0.060 0.000 2.058 207 E HA -0.224 4.112 4.350 -0.024 0.000 0.194 207 E C 2.161 178.712 176.600 -0.081 0.000 0.997 207 E CA 1.346 57.785 56.400 0.064 0.000 0.801 207 E CB -0.056 29.800 29.700 0.260 0.000 0.746 207 E HN 0.307 8.667 8.360 -0.000 0.000 0.450 208 R N 0.345 120.773 120.500 -0.119 0.000 2.091 208 R HA -0.118 4.207 4.340 -0.024 0.000 0.238 208 R C 2.560 178.771 176.300 -0.150 0.000 1.136 208 R CA 1.598 57.565 56.100 -0.222 0.000 0.959 208 R CB -0.259 29.943 30.300 -0.164 0.000 0.856 208 R HN 0.034 8.304 8.270 -0.000 0.000 0.437 209 S N 0.705 116.357 115.700 -0.080 0.000 2.371 209 S HA -0.036 4.420 4.470 -0.024 0.000 0.224 209 S C 1.999 176.567 174.600 -0.053 0.000 1.029 209 S CA 0.898 59.064 58.200 -0.056 0.000 0.978 209 S CB -0.114 63.067 63.200 -0.032 0.000 0.833 209 S HN 0.190 8.500 8.310 -0.000 0.000 0.466 210 I N 1.444 121.985 120.570 -0.049 0.000 2.179 210 I HA -0.171 3.984 4.170 -0.024 0.000 0.242 210 I C 1.969 178.065 176.117 -0.036 0.000 1.088 210 I CA 0.892 62.169 61.300 -0.038 0.000 1.357 210 I CB -0.346 37.640 38.000 -0.023 0.000 1.051 210 I HN 0.238 8.448 8.210 -0.000 0.000 0.409 211 I N 1.119 121.640 120.570 -0.083 0.000 2.179 211 I HA -0.258 3.898 4.170 -0.024 0.000 0.242 211 I C 2.861 178.959 176.117 -0.032 0.000 1.088 211 I CA 1.763 62.989 61.300 -0.124 0.000 1.357 211 I CB -1.688 36.025 38.000 -0.479 0.000 1.051 211 I HN 0.178 8.388 8.210 -0.000 0.000 0.409 212 A N 0.824 123.592 122.820 -0.088 0.000 1.940 212 A HA -0.129 4.177 4.320 -0.024 0.000 0.219 212 A C 2.505 180.112 177.584 0.038 0.000 1.176 212 A CA 1.955 53.980 52.037 -0.021 0.000 0.631 212 A CB -1.349 17.620 19.000 -0.052 0.000 0.814 212 A HN 0.448 8.598 8.150 -0.000 0.000 0.446 213 G N -0.089 108.712 108.800 0.003 0.000 2.402 213 G HA2 -0.164 3.782 3.960 -0.024 0.000 0.216 213 G HA3 -0.164 3.782 3.960 -0.024 0.000 0.216 213 G C 1.521 176.405 174.900 -0.026 0.000 1.162 213 G CA 1.037 46.132 45.100 -0.007 0.000 0.777 213 G HN 0.481 8.771 8.290 -0.000 0.000 0.539 214 I N -0.358 120.182 120.570 -0.051 0.000 2.163 214 I HA -0.164 3.992 4.170 -0.024 0.000 0.243 214 I C 2.329 178.263 176.117 -0.305 0.000 1.085 214 I CA 1.147 62.321 61.300 -0.210 0.000 1.347 214 I CB -0.210 37.609 38.000 -0.301 0.000 1.044 214 I HN 0.104 8.314 8.210 -0.000 0.000 0.408 215 F N 0.242 120.154 119.950 -0.063 0.000 2.512 215 F HA 0.076 4.589 4.527 -0.023 0.000 0.296 215 F C 2.453 178.287 175.800 0.057 0.000 1.110 215 F CA 0.753 58.742 58.000 -0.019 0.000 1.446 215 F CB -0.520 38.509 39.000 0.049 0.000 1.092 215 F HN -0.053 8.247 8.300 -0.000 0.000 0.554 216 A N 0.330 123.251 122.820 0.170 0.000 1.930 216 A HA -0.152 4.153 4.320 -0.024 0.000 0.217 216 A C 1.972 179.609 177.584 0.088 0.000 1.175 216 A CA 1.852 53.965 52.037 0.128 0.000 0.627 216 A CB -0.474 18.570 19.000 0.073 0.000 0.815 216 A HN 0.306 8.456 8.150 -0.000 0.000 0.443 217 N N -0.936 117.775 118.700 0.018 0.000 2.388 217 N HA 0.095 4.820 4.740 -0.024 0.000 0.176 217 N C 0.135 175.616 175.510 -0.047 0.000 1.062 217 N CA -0.120 52.921 53.050 -0.016 0.000 0.895 217 N CB -0.309 38.151 38.487 -0.044 0.000 1.018 217 N HN 0.340 8.720 8.380 -0.000 0.000 0.456 218 L N 2.514 123.662 121.223 -0.125 0.000 2.578 218 L HA -0.054 4.272 4.340 -0.024 0.000 0.279 218 L C 0.554 177.354 176.870 -0.118 0.000 1.227 218 L CA 0.391 55.084 54.840 -0.245 0.000 0.900 218 L CB 0.066 41.784 42.059 -0.568 0.000 1.144 218 L HN 0.034 8.264 8.230 -0.000 0.000 0.496 219 N N 3.725 122.359 118.700 -0.110 0.000 2.482 219 N HA 0.002 4.728 4.740 -0.024 0.000 0.242 219 N C 0.556 176.054 175.510 -0.020 0.000 1.100 219 N CA 0.171 53.220 53.050 -0.001 0.000 0.946 219 N CB 0.162 38.642 38.487 -0.011 0.000 1.227 219 N HN 0.536 8.916 8.380 -0.000 0.000 0.508 220 Y N 1.754 122.024 120.300 -0.049 0.000 2.274 220 Y HA -0.148 4.387 4.550 -0.025 0.000 0.290 220 Y C 1.591 177.469 175.900 -0.036 0.000 1.145 220 Y CA 0.972 59.018 58.100 -0.091 0.000 1.203 220 Y CB 0.395 38.726 38.460 -0.215 0.000 0.984 220 Y HN 0.510 8.790 8.280 -0.000 0.000 0.533 221 E N -0.499 119.796 120.200 0.158 0.000 2.347 221 E HA -0.135 4.201 4.350 -0.024 0.000 0.196 221 E C 1.306 177.936 176.600 0.050 0.000 1.008 221 E CA 1.064 57.526 56.400 0.104 0.000 0.852 221 E CB -0.012 29.745 29.700 0.095 0.000 0.783 221 E HN 0.467 8.827 8.360 -0.000 0.000 0.505 222 D N -0.791 119.621 120.400 0.020 0.000 2.290 222 D HA -0.022 4.604 4.640 -0.024 0.000 0.224 222 D C 1.568 177.843 176.300 -0.042 0.000 0.967 222 D CA 0.458 54.449 54.000 -0.015 0.000 0.893 222 D CB 0.200 40.981 40.800 -0.032 0.000 1.037 222 D HN -0.056 8.314 8.370 -0.000 0.000 0.477 223 I N 1.093 121.613 120.570 -0.083 0.000 2.252 223 I HA 0.017 4.173 4.170 -0.024 0.000 0.245 223 I C 2.481 178.559 176.117 -0.065 0.000 1.102 223 I CA 1.229 62.460 61.300 -0.114 0.000 1.385 223 I CB -1.691 36.181 38.000 -0.214 0.000 1.064 223 I HN 0.154 8.364 8.210 -0.000 0.000 0.414 224 G N 2.519 111.299 108.800 -0.034 0.000 2.545 224 G HA2 -0.221 3.724 3.960 -0.024 0.000 0.217 224 G HA3 -0.221 3.724 3.960 -0.024 0.000 0.217 224 G C -0.455 174.456 174.900 0.018 0.000 1.218 224 G CA 0.887 45.998 45.100 0.019 0.000 0.787 224 G HN 0.289 8.579 8.290 -0.000 0.000 0.571 225 P HA -0.023 4.397 4.420 -0.000 0.000 0.216 225 P C 1.756 179.051 177.300 -0.009 0.000 1.150 225 P CA 1.431 64.539 63.100 0.013 0.000 0.837 225 P CB -0.012 31.700 31.700 0.020 0.000 0.786 226 K N -0.646 119.743 120.400 -0.019 0.000 2.097 226 K HA -0.032 4.273 4.320 -0.024 0.000 0.205 226 K C 2.133 178.718 176.600 -0.026 0.000 1.050 226 K CA 1.421 57.689 56.287 -0.031 0.000 0.938 226 K CB -0.536 31.936 32.500 -0.046 0.000 0.718 226 K HN 0.043 8.293 8.250 -0.000 0.000 0.442 227 A N 1.172 123.983 122.820 -0.015 0.000 1.897 227 A HA -0.117 4.189 4.320 -0.024 0.000 0.215 227 A C 2.056 179.650 177.584 0.017 0.000 1.181 227 A CA 0.970 53.011 52.037 0.008 0.000 0.620 227 A CB -0.419 18.599 19.000 0.030 0.000 0.821 227 A HN 0.199 8.349 8.150 -0.000 0.000 0.443 228 L N -0.228 120.999 121.223 0.008 0.000 2.044 228 L HA 0.037 4.363 4.340 -0.024 0.000 0.205 228 L C 2.694 179.534 176.870 -0.050 0.000 1.075 228 L CA 2.054 56.889 54.840 -0.009 0.000 0.747 228 L CB -0.830 41.218 42.059 -0.020 0.000 0.903 228 L HN 0.335 8.565 8.230 -0.000 0.000 0.435 229 A N -0.356 122.433 122.820 -0.052 0.000 1.917 229 A HA -0.299 4.007 4.320 -0.024 0.000 0.219 229 A C 2.545 180.094 177.584 -0.057 0.000 1.182 229 A CA 2.080 54.080 52.037 -0.062 0.000 0.633 229 A CB -0.707 18.264 19.000 -0.047 0.000 0.819 229 A HN 0.507 8.657 8.150 -0.000 0.000 0.448 230 R N -0.948 119.528 120.500 -0.041 0.000 2.081 230 R HA -0.171 4.154 4.340 -0.024 0.000 0.235 230 R C 2.352 178.627 176.300 -0.042 0.000 1.131 230 R CA 1.725 57.797 56.100 -0.046 0.000 0.960 230 R CB -0.740 29.543 30.300 -0.029 0.000 0.856 230 R HN 0.632 8.902 8.270 -0.000 0.000 0.436 231 C N 0.298 119.604 119.300 0.010 0.000 2.440 231 C HA -0.006 4.439 4.460 -0.024 0.000 0.278 231 C C 2.313 177.298 174.990 -0.008 0.000 1.295 231 C CA 0.418 59.483 59.018 0.079 0.000 1.738 231 C CB -0.913 26.885 27.740 0.097 0.000 1.987 231 C HN 0.508 8.738 8.230 -0.000 0.000 0.492 232 L N 0.520 121.709 121.223 -0.057 0.000 2.291 232 L HA 0.086 4.412 4.340 -0.024 0.000 0.214 232 L C 2.130 178.932 176.870 -0.113 0.000 1.120 232 L CA 1.569 56.358 54.840 -0.087 0.000 0.799 232 L CB -0.534 41.461 42.059 -0.107 0.000 0.925 232 L HN 0.368 8.598 8.230 -0.000 0.000 0.446 233 I N -2.320 118.178 120.570 -0.120 0.000 2.429 233 I HA -0.139 4.016 4.170 -0.024 0.000 0.247 233 I C 2.063 178.055 176.117 -0.209 0.000 1.099 233 I CA 0.445 61.666 61.300 -0.130 0.000 1.422 233 I CB -0.035 37.903 38.000 -0.104 0.000 1.112 233 I HN -0.084 8.126 8.210 -0.000 0.000 0.430 234 V N -0.413 119.316 119.914 -0.308 0.000 2.719 234 V HA -0.158 3.947 4.120 -0.024 0.000 0.252 234 V C 0.119 175.698 176.094 -0.858 0.000 1.065 234 V CA 1.224 63.182 62.300 -0.569 0.000 1.086 234 V CB -0.537 30.875 31.823 -0.684 0.000 0.700 234 V HN 0.324 8.514 8.190 -0.000 0.000 0.467 235 Y N -0.900 119.152 120.300 -0.413 0.000 2.658 235 Y HA 0.397 4.933 4.550 -0.023 0.000 0.362 235 Y C -2.000 173.328 175.900 -0.952 0.000 1.017 235 Y CA -2.868 54.641 58.100 -0.986 0.000 1.134 235 Y CB 0.500 38.357 38.460 -1.005 0.000 1.144 235 Y HN 0.181 8.461 8.280 -0.000 0.000 0.655 236 P HA -0.168 4.252 4.420 -0.000 0.000 0.220 236 P C 1.352 178.616 177.300 -0.060 0.000 1.148 236 P CA 1.557 64.567 63.100 -0.151 0.000 0.803 236 P CB -0.054 31.642 31.700 -0.007 0.000 0.782 237 W N 0.271 121.625 121.300 0.090 0.000 2.364 237 W HA -0.169 4.475 4.660 -0.025 0.000 0.281 237 W C 1.437 177.991 176.519 0.059 0.000 1.219 237 W CA 1.670 59.045 57.345 0.049 0.000 1.220 237 W CB -2.666 26.818 29.460 0.040 0.000 1.127 237 W HN -0.055 8.125 8.180 -0.000 0.000 0.556 238 T N -1.545 112.893 114.554 -0.194 0.000 3.098 238 T HA -0.132 4.203 4.350 -0.024 0.000 0.266 238 T C 1.461 176.319 174.700 0.265 0.000 1.145 238 T CA 1.390 63.564 62.100 0.124 0.000 1.092 238 T CB -0.492 68.418 68.868 0.070 0.000 0.908 238 T HN 0.494 8.734 8.240 -0.000 0.000 0.526 239 Q N 0.413 120.293 119.800 0.133 0.000 2.364 239 Q HA 0.055 4.381 4.340 -0.024 0.000 0.207 239 Q C 2.439 178.512 176.000 0.120 0.000 0.970 239 Q CA 0.518 56.440 55.803 0.199 0.000 0.888 239 Q CB -0.209 28.582 28.738 0.089 0.000 0.951 239 Q HN 0.546 8.816 8.270 -0.000 0.000 0.469 240 R N 0.112 120.535 120.500 -0.129 0.000 2.159 240 R HA -0.189 4.137 4.340 -0.024 0.000 0.237 240 R C 0.935 176.999 176.300 -0.394 0.000 1.131 240 R CA 1.349 57.258 56.100 -0.318 0.000 0.982 240 R CB 0.008 29.996 30.300 -0.520 0.000 0.868 240 R HN 0.332 8.602 8.270 -0.000 0.000 0.453 241 Y N -1.598 118.613 120.300 -0.148 0.000 2.546 241 Y HA 0.040 4.576 4.550 -0.023 0.000 0.287 241 Y C 0.475 175.977 175.900 -0.663 0.000 1.158 241 Y CA 0.249 58.067 58.100 -0.470 0.000 1.307 241 Y CB 0.291 38.310 38.460 -0.735 0.000 1.036 241 Y HN -0.028 8.252 8.280 -0.000 0.000 0.532 242 F N -1.306 118.654 119.950 0.016 0.000 2.855 242 F HA 0.406 4.918 4.527 -0.025 0.000 0.317 242 F C 1.782 177.664 175.800 0.136 0.000 1.169 242 F CA -0.699 57.273 58.000 -0.046 0.000 1.299 242 F CB 0.023 38.857 39.000 -0.277 0.000 0.962 242 F HN -0.047 8.253 8.300 -0.000 0.000 0.506 243 G N 0.373 109.289 108.800 0.194 0.000 2.479 243 G HA2 -0.140 3.805 3.960 -0.024 0.000 0.220 243 G HA3 -0.140 3.805 3.960 -0.024 0.000 0.220 243 G C 1.553 176.565 174.900 0.185 0.000 1.115 243 G CA 0.893 46.086 45.100 0.155 0.000 0.757 243 G HN 0.433 8.723 8.290 -0.000 0.000 0.560 244 A N -0.807 122.174 122.820 0.269 0.000 2.379 244 A HA 0.523 4.829 4.320 -0.024 0.000 0.236 244 A C 1.025 178.693 177.584 0.141 0.000 1.272 244 A CA -0.227 51.909 52.037 0.166 0.000 0.886 244 A CB 0.024 19.079 19.000 0.092 0.000 0.962 244 A HN 0.314 8.464 8.150 -0.000 0.000 0.504 245 Y N -0.527 119.843 120.300 0.117 0.000 2.507 245 Y HA 0.391 4.927 4.550 -0.024 0.000 0.254 245 Y C 1.687 177.629 175.900 0.071 0.000 1.171 245 Y CA -0.012 58.155 58.100 0.113 0.000 1.238 245 Y CB 0.072 38.633 38.460 0.169 0.000 1.148 245 Y HN 0.491 8.771 8.280 -0.000 0.000 0.525 246 G N 0.355 109.251 108.800 0.161 0.000 2.498 246 G HA2 -0.301 3.645 3.960 -0.024 0.000 0.245 246 G HA3 -0.301 3.645 3.960 -0.024 0.000 0.245 246 G C -0.802 174.155 174.900 0.095 0.000 1.204 246 G CA -0.225 44.932 45.100 0.096 0.000 0.933 246 G HN 0.212 8.502 8.290 -0.000 0.000 0.574 247 D N 1.327 121.767 120.400 0.067 0.000 2.325 247 D HA 0.479 5.104 4.640 -0.024 0.000 0.251 247 D C 1.267 177.595 176.300 0.047 0.000 1.196 247 D CA -0.085 53.945 54.000 0.050 0.000 0.866 247 D CB 0.203 41.023 40.800 0.034 0.000 1.101 247 D HN 0.463 8.833 8.370 -0.000 0.000 0.476 248 L N 2.971 124.221 121.223 0.045 0.000 3.168 248 L HA 0.095 4.421 4.340 -0.024 0.000 0.277 248 L C 1.790 178.671 176.870 0.018 0.000 1.245 248 L CA -0.170 54.688 54.840 0.029 0.000 1.035 248 L CB 0.164 42.247 42.059 0.041 0.000 1.399 248 L HN 0.322 8.552 8.230 -0.000 0.000 0.580 249 S N -1.143 114.568 115.700 0.018 0.000 2.461 249 S HA -0.006 4.449 4.470 -0.024 0.000 0.228 249 S C 0.990 175.593 174.600 0.006 0.000 1.005 249 S CA 0.630 58.838 58.200 0.014 0.000 0.942 249 S CB -0.296 62.913 63.200 0.016 0.000 0.776 249 S HN 0.490 8.800 8.310 -0.000 0.000 0.514 250 T N -3.210 111.344 114.554 0.000 0.000 2.883 250 T HA 0.589 4.925 4.350 -0.024 0.000 0.301 250 T C -2.813 171.878 174.700 -0.014 0.000 1.158 250 T CA -1.720 60.376 62.100 -0.007 0.000 1.007 250 T CB 1.525 70.390 68.868 -0.004 0.000 1.186 250 T HN -0.232 8.008 8.240 -0.000 0.000 0.499 251 P HA -0.051 4.369 4.420 -0.000 0.000 0.215 251 P C 0.919 178.205 177.300 -0.023 0.000 1.153 251 P CA 1.083 64.165 63.100 -0.030 0.000 0.853 251 P CB -0.023 31.657 31.700 -0.034 0.000 0.788 252 D N -0.640 119.750 120.400 -0.016 0.000 2.116 252 D HA -0.175 4.451 4.640 -0.024 0.000 0.193 252 D C 2.054 178.350 176.300 -0.006 0.000 0.998 252 D CA 1.792 55.786 54.000 -0.011 0.000 0.836 252 D CB -0.975 39.820 40.800 -0.008 0.000 0.951 252 D HN 0.033 8.403 8.370 -0.000 0.000 0.449 253 A N 0.412 123.230 122.820 -0.003 0.000 1.908 253 A HA -0.182 4.124 4.320 -0.024 0.000 0.218 253 A C 2.411 179.996 177.584 0.002 0.000 1.181 253 A CA 1.238 53.277 52.037 0.003 0.000 0.627 253 A CB -0.776 18.229 19.000 0.009 0.000 0.818 253 A HN 0.249 8.399 8.150 -0.000 0.000 0.445 254 I N -0.656 119.909 120.570 -0.009 0.000 2.252 254 I HA -0.238 3.918 4.170 -0.024 0.000 0.245 254 I C 2.319 178.424 176.117 -0.020 0.000 1.102 254 I CA 1.497 62.785 61.300 -0.019 0.000 1.385 254 I CB -0.246 37.731 38.000 -0.038 0.000 1.064 254 I HN 0.273 8.483 8.210 -0.000 0.000 0.414 255 K N 0.605 120.993 120.400 -0.020 0.000 2.283 255 K HA -0.061 4.244 4.320 -0.024 0.000 0.202 255 K C 1.814 178.411 176.600 -0.005 0.000 1.048 255 K CA 1.256 57.533 56.287 -0.016 0.000 0.948 255 K CB -0.261 32.227 32.500 -0.020 0.000 0.742 255 K HN 0.416 8.666 8.250 -0.000 0.000 0.458 256 G N 0.876 109.676 108.800 0.000 0.000 3.088 256 G HA2 -0.091 3.855 3.960 -0.024 0.000 0.217 256 G HA3 -0.091 3.855 3.960 -0.024 0.000 0.217 256 G C 0.133 175.043 174.900 0.017 0.000 1.159 256 G CA -0.356 44.748 45.100 0.008 0.000 0.760 256 G HN 0.102 8.392 8.290 -0.000 0.000 0.550 257 N N 1.404 120.116 118.700 0.021 0.000 2.415 257 N HA 0.325 5.051 4.740 -0.024 0.000 0.246 257 N C 1.410 176.952 175.510 0.052 0.000 1.078 257 N CA 0.232 53.304 53.050 0.038 0.000 0.942 257 N CB 1.506 40.019 38.487 0.044 0.000 1.140 257 N HN 0.003 8.383 8.380 -0.000 0.000 0.501 258 A N 4.824 127.674 122.820 0.051 0.000 1.972 258 A HA -0.120 4.185 4.320 -0.024 0.000 0.219 258 A C 1.984 179.621 177.584 0.090 0.000 1.169 258 A CA 1.278 53.350 52.037 0.058 0.000 0.635 258 A CB -0.057 18.968 19.000 0.041 0.000 0.810 258 A HN 0.735 8.885 8.150 -0.000 0.000 0.446 259 K N -0.616 119.848 120.400 0.107 0.000 2.116 259 K HA 0.069 4.374 4.320 -0.024 0.000 0.203 259 K C 1.705 178.514 176.600 0.349 0.000 1.052 259 K CA 0.779 57.158 56.287 0.154 0.000 0.952 259 K CB -0.159 32.351 32.500 0.016 0.000 0.729 259 K HN 0.341 8.591 8.250 -0.000 0.000 0.446 260 I N 1.583 122.318 120.570 0.275 0.000 2.226 260 I HA -0.233 3.922 4.170 -0.024 0.000 0.245 260 I C 2.501 178.688 176.117 0.116 0.000 1.100 260 I CA 1.272 62.648 61.300 0.127 0.000 1.374 260 I CB -1.293 36.681 38.000 -0.044 0.000 1.057 260 I HN 0.088 8.298 8.210 -0.000 0.000 0.413 261 A N 1.003 123.883 122.820 0.100 0.000 1.883 261 A HA -0.167 4.138 4.320 -0.024 0.000 0.217 261 A C 2.602 180.260 177.584 0.124 0.000 1.186 261 A CA 2.245 54.333 52.037 0.085 0.000 0.624 261 A CB -0.913 18.126 19.000 0.064 0.000 0.822 261 A HN 0.418 8.568 8.150 -0.000 0.000 0.444 262 A N -1.173 121.740 122.820 0.156 0.000 1.908 262 A HA -0.239 4.066 4.320 -0.024 0.000 0.218 262 A C 2.052 179.774 177.584 0.229 0.000 1.181 262 A CA 2.304 54.445 52.037 0.174 0.000 0.627 262 A CB -0.926 18.174 19.000 0.166 0.000 0.818 262 A HN 0.734 8.884 8.150 -0.000 0.000 0.445 263 H N -0.400 118.791 119.070 0.203 0.000 2.353 263 H HA -0.028 4.514 4.556 -0.024 0.000 0.300 263 H C 2.223 177.647 175.328 0.161 0.000 1.090 263 H CA 1.678 57.858 56.048 0.220 0.000 1.327 263 H CB -0.587 29.338 29.762 0.271 0.000 1.383 263 H HN 0.365 8.645 8.280 -0.000 0.000 0.508 264 G N -0.340 108.499 108.800 0.066 0.000 2.440 264 G HA2 -0.242 3.703 3.960 -0.024 0.000 0.218 264 G HA3 -0.242 3.703 3.960 -0.024 0.000 0.218 264 G C 1.873 176.802 174.900 0.047 0.000 1.154 264 G CA 1.235 46.348 45.100 0.022 0.000 0.767 264 G HN 0.374 8.664 8.290 -0.000 0.000 0.552 265 V N 0.820 120.790 119.914 0.094 0.000 2.255 265 V HA -0.203 3.903 4.120 -0.024 0.000 0.247 265 V C 2.696 178.902 176.094 0.186 0.000 1.051 265 V CA 2.348 64.743 62.300 0.157 0.000 1.018 265 V CB -0.479 31.453 31.823 0.181 0.000 0.641 265 V HN 0.409 8.599 8.190 -0.000 0.000 0.445 266 K N -0.223 120.251 120.400 0.122 0.000 2.063 266 K HA -0.181 4.125 4.320 -0.024 0.000 0.208 266 K C 2.078 178.719 176.600 0.068 0.000 1.048 266 K CA 1.762 58.112 56.287 0.105 0.000 0.928 266 K CB -0.220 32.325 32.500 0.074 0.000 0.713 266 K HN 0.343 8.593 8.250 -0.000 0.000 0.442 267 V N 1.738 121.617 119.914 -0.058 0.000 2.358 267 V HA -0.249 3.856 4.120 -0.024 0.000 0.246 267 V C 2.337 178.513 176.094 0.137 0.000 1.047 267 V CA 1.470 63.779 62.300 0.015 0.000 1.035 267 V CB -0.302 31.506 31.823 -0.026 0.000 0.658 267 V HN 0.394 8.584 8.190 -0.000 0.000 0.452 268 L N -0.917 120.405 121.223 0.165 0.000 2.056 268 L HA -0.176 4.150 4.340 -0.024 0.000 0.207 268 L C 2.669 179.771 176.870 0.387 0.000 1.078 268 L CA 1.593 56.590 54.840 0.261 0.000 0.749 268 L CB -0.621 41.560 42.059 0.204 0.000 0.901 268 L HN 0.428 8.658 8.230 -0.000 0.000 0.433 269 H N -0.587 118.701 119.070 0.364 0.000 2.489 269 H HA -0.094 4.447 4.556 -0.025 0.000 0.293 269 H C 2.016 177.436 175.328 0.154 0.000 1.066 269 H CA 1.117 57.286 56.048 0.202 0.000 1.305 269 H CB -0.266 29.483 29.762 -0.021 0.000 1.386 269 H HN 0.405 8.685 8.280 -0.000 0.000 0.551 270 G N 0.351 109.306 108.800 0.258 0.000 2.498 270 G HA2 -0.149 3.797 3.960 -0.024 0.000 0.219 270 G HA3 -0.149 3.797 3.960 -0.024 0.000 0.219 270 G C 1.720 176.770 174.900 0.249 0.000 1.119 270 G CA 0.131 45.350 45.100 0.198 0.000 0.766 270 G HN 0.325 8.615 8.290 -0.000 0.000 0.552 271 L N 0.267 121.635 121.223 0.241 0.000 2.478 271 L HA 0.069 4.395 4.340 -0.024 0.000 0.223 271 L C 1.916 178.840 176.870 0.090 0.000 1.140 271 L CA 0.133 55.074 54.840 0.169 0.000 0.842 271 L CB -0.122 42.022 42.059 0.141 0.000 0.953 271 L HN 0.014 8.244 8.230 -0.000 0.000 0.452 272 D N 0.884 121.366 120.400 0.135 0.000 2.117 272 D HA -0.183 4.443 4.640 -0.024 0.000 0.197 272 D C 2.256 178.591 176.300 0.058 0.000 0.987 272 D CA 1.117 55.165 54.000 0.081 0.000 0.829 272 D CB -0.084 40.807 40.800 0.151 0.000 0.961 272 D HN 0.416 8.786 8.370 -0.000 0.000 0.460 273 R N 0.996 121.547 120.500 0.086 0.000 2.115 273 R HA 0.058 4.383 4.340 -0.024 0.000 0.230 273 R C 2.089 178.484 176.300 0.159 0.000 1.111 273 R CA 1.407 57.540 56.100 0.056 0.000 0.976 273 R CB -0.499 29.753 30.300 -0.080 0.000 0.870 273 R HN 0.077 8.347 8.270 -0.000 0.000 0.445 274 A N 1.493 124.499 122.820 0.310 0.000 1.930 274 A HA -0.006 4.300 4.320 -0.024 0.000 0.217 274 A C 2.402 180.117 177.584 0.218 0.000 1.175 274 A CA 1.262 53.476 52.037 0.295 0.000 0.627 274 A CB -0.370 18.701 19.000 0.118 0.000 0.815 274 A HN 0.165 8.315 8.150 -0.000 0.000 0.443 275 V N 0.300 120.250 119.914 0.061 0.000 2.358 275 V HA -0.234 3.872 4.120 -0.024 0.000 0.246 275 V C 2.555 178.586 176.094 -0.105 0.000 1.047 275 V CA 2.250 64.437 62.300 -0.187 0.000 1.035 275 V CB -0.544 31.038 31.823 -0.400 0.000 0.658 275 V HN 0.593 8.783 8.190 -0.000 0.000 0.452 276 K N 1.130 121.510 120.400 -0.033 0.000 2.026 276 K HA -0.130 4.176 4.320 -0.024 0.000 0.208 276 K C 0.181 176.777 176.600 -0.008 0.000 1.048 276 K CA 1.696 57.973 56.287 -0.017 0.000 0.929 276 K CB -0.108 32.393 32.500 0.002 0.000 0.713 276 K HN 0.675 8.925 8.250 -0.000 0.000 0.439 277 N N 0.455 119.173 118.700 0.029 0.000 2.776 277 N HA 0.190 4.915 4.740 -0.024 0.000 0.245 277 N C -0.079 175.481 175.510 0.084 0.000 1.121 277 N CA -0.077 53.001 53.050 0.046 0.000 0.852 277 N CB 1.140 39.663 38.487 0.059 0.000 1.142 277 N HN -0.011 8.369 8.380 -0.000 0.000 0.514 278 M N -0.129 119.487 119.600 0.025 0.000 2.630 278 M HA -0.015 4.450 4.480 -0.024 0.000 0.254 278 M C 0.234 176.737 176.300 0.339 0.000 1.092 278 M CA 1.067 56.404 55.300 0.061 0.000 1.087 278 M CB 0.153 32.489 32.600 -0.440 0.000 1.453 278 M HN 0.439 8.729 8.290 -0.000 0.000 0.509 279 D N -0.295 120.248 120.400 0.238 0.000 2.360 279 D HA 0.066 4.691 4.640 -0.024 0.000 0.210 279 D C 0.462 176.872 176.300 0.184 0.000 1.047 279 D CA 0.434 54.594 54.000 0.266 0.000 0.854 279 D CB 0.252 41.165 40.800 0.187 0.000 0.936 279 D HN 0.315 8.685 8.370 -0.000 0.000 0.514 280 N N 0.507 119.305 118.700 0.165 0.000 2.377 280 N HA 0.202 4.927 4.740 -0.024 0.000 0.259 280 N C 1.410 177.012 175.510 0.153 0.000 1.332 280 N CA -0.085 53.042 53.050 0.129 0.000 0.877 280 N CB 1.133 39.678 38.487 0.097 0.000 1.299 280 N HN 0.134 8.514 8.380 -0.000 0.000 0.501 281 I N 0.458 121.133 120.570 0.175 0.000 2.226 281 I HA -0.273 3.882 4.170 -0.024 0.000 0.245 281 I C 1.752 177.980 176.117 0.185 0.000 1.100 281 I CA 0.932 62.341 61.300 0.182 0.000 1.374 281 I CB 0.016 38.057 38.000 0.069 0.000 1.057 281 I HN 0.078 8.288 8.210 -0.000 0.000 0.413 282 N N 1.010 119.791 118.700 0.135 0.000 2.018 282 N HA -0.225 4.500 4.740 -0.024 0.000 0.196 282 N C 1.786 177.371 175.510 0.126 0.000 1.043 282 N CA 1.606 54.734 53.050 0.131 0.000 0.856 282 N CB -0.469 38.097 38.487 0.131 0.000 1.042 282 N HN 0.322 8.702 8.380 -0.000 0.000 0.423 283 E N 0.723 120.987 120.200 0.107 0.000 2.051 283 E HA -0.030 4.306 4.350 -0.024 0.000 0.192 283 E C 1.959 178.600 176.600 0.069 0.000 0.991 283 E CA 1.322 57.767 56.400 0.074 0.000 0.799 283 E CB -0.517 29.218 29.700 0.059 0.000 0.748 283 E HN 0.409 8.769 8.360 -0.000 0.000 0.449 284 A N -0.250 122.632 122.820 0.105 0.000 1.933 284 A HA -0.172 4.133 4.320 -0.024 0.000 0.218 284 A C 1.398 178.909 177.584 -0.122 0.000 1.175 284 A CA 1.272 53.322 52.037 0.021 0.000 0.628 284 A CB -0.579 18.467 19.000 0.076 0.000 0.814 284 A HN 0.329 8.479 8.150 -0.000 0.000 0.444 285 Y N -0.354 119.931 120.300 -0.026 0.000 2.468 285 Y HA 0.168 4.703 4.550 -0.025 0.000 0.268 285 Y C 2.467 178.342 175.900 -0.041 0.000 1.177 285 Y CA 0.154 58.224 58.100 -0.050 0.000 1.265 285 Y CB -0.102 38.301 38.460 -0.095 0.000 1.103 285 Y HN 0.240 8.520 8.280 -0.000 0.000 0.522 286 S N 0.303 116.042 115.700 0.064 0.000 2.369 286 S HA -0.265 4.191 4.470 -0.024 0.000 0.225 286 S C 1.935 176.542 174.600 0.012 0.000 1.043 286 S CA 1.992 60.211 58.200 0.032 0.000 1.074 286 S CB -0.104 63.104 63.200 0.014 0.000 0.962 286 S HN 0.578 8.888 8.310 -0.000 0.000 0.433 287 E N -0.011 120.180 120.200 -0.015 0.000 2.106 287 E HA -0.077 4.258 4.350 -0.024 0.000 0.192 287 E C 2.057 178.663 176.600 0.010 0.000 0.984 287 E CA 0.636 57.025 56.400 -0.018 0.000 0.806 287 E CB -0.142 29.535 29.700 -0.038 0.000 0.750 287 E HN 0.212 8.572 8.360 -0.000 0.000 0.458 288 L N 0.580 121.814 121.223 0.017 0.000 2.083 288 L HA -0.159 4.166 4.340 -0.024 0.000 0.209 288 L C 2.379 179.367 176.870 0.196 0.000 1.083 288 L CA 1.538 56.446 54.840 0.112 0.000 0.752 288 L CB -0.534 41.562 42.059 0.063 0.000 0.899 288 L HN 0.001 8.231 8.230 -0.000 0.000 0.433 289 S N -1.561 114.202 115.700 0.106 0.000 2.368 289 S HA -0.152 4.303 4.470 -0.024 0.000 0.225 289 S C 2.014 176.639 174.600 0.042 0.000 1.030 289 S CA 1.512 59.782 58.200 0.117 0.000 0.999 289 S CB -0.299 62.959 63.200 0.095 0.000 0.844 289 S HN 0.257 8.567 8.310 -0.000 0.000 0.459 290 V N 2.120 122.036 119.914 0.003 0.000 2.295 290 V HA -0.130 3.975 4.120 -0.024 0.000 0.246 290 V C 2.449 178.504 176.094 -0.065 0.000 1.049 290 V CA 1.840 64.108 62.300 -0.053 0.000 1.024 290 V CB -0.811 30.991 31.823 -0.035 0.000 0.648 290 V HN 0.535 8.725 8.190 -0.000 0.000 0.447 291 L N -0.019 121.198 121.223 -0.010 0.000 2.013 291 L HA -0.234 4.091 4.340 -0.024 0.000 0.212 291 L C 2.341 179.143 176.870 -0.113 0.000 1.073 291 L CA 2.276 57.083 54.840 -0.056 0.000 0.753 291 L CB -0.875 41.168 42.059 -0.027 0.000 0.890 291 L HN 0.411 8.641 8.230 -0.000 0.000 0.432 292 H N -1.635 117.412 119.070 -0.038 0.000 2.389 292 H HA -0.062 4.480 4.556 -0.023 0.000 0.299 292 H C 2.465 177.718 175.328 -0.125 0.000 1.081 292 H CA 1.423 57.492 56.048 0.035 0.000 1.345 292 H CB -0.184 29.796 29.762 0.363 0.000 1.393 292 H HN 0.477 8.757 8.280 -0.000 0.000 0.520 293 S N -0.080 115.410 115.700 -0.350 0.000 2.325 293 S HA -0.137 4.318 4.470 -0.024 0.000 0.213 293 S C 1.654 176.040 174.600 -0.357 0.000 1.031 293 S CA 1.584 59.341 58.200 -0.740 0.000 0.984 293 S CB -0.175 62.370 63.200 -1.091 0.000 0.939 293 S HN 0.341 8.651 8.310 -0.000 0.000 0.438 294 D N 0.483 120.714 120.400 -0.281 0.000 2.162 294 D HA 0.044 4.669 4.640 -0.024 0.000 0.203 294 D C 1.964 178.052 176.300 -0.355 0.000 0.967 294 D CA 0.889 54.766 54.000 -0.205 0.000 0.840 294 D CB -0.169 40.583 40.800 -0.080 0.000 0.972 294 D HN 0.477 8.847 8.370 -0.000 0.000 0.482 295 K N -0.029 120.156 120.400 -0.358 0.000 2.168 295 K HA 0.140 4.446 4.320 -0.024 0.000 0.201 295 K C 1.773 178.071 176.600 -0.502 0.000 1.049 295 K CA 0.245 56.326 56.287 -0.344 0.000 0.974 295 K CB 0.312 32.698 32.500 -0.190 0.000 0.792 295 K HN 0.032 8.282 8.250 -0.000 0.000 0.463 296 L N -0.243 120.709 121.223 -0.452 0.000 2.556 296 L HA 0.126 4.451 4.340 -0.024 0.000 0.226 296 L C -0.183 176.594 176.870 -0.154 0.000 1.089 296 L CA -0.076 54.593 54.840 -0.287 0.000 0.864 296 L CB -0.054 41.827 42.059 -0.297 0.000 1.067 296 L HN 0.313 8.543 8.230 -0.000 0.000 0.477 297 H N -0.943 118.140 119.070 0.021 0.000 2.791 297 H HA -0.109 4.433 4.556 -0.024 0.000 0.302 297 H C -0.066 175.363 175.328 0.168 0.000 1.198 297 H CA 0.134 56.245 56.048 0.105 0.000 1.145 297 H CB -2.188 27.643 29.762 0.114 0.000 1.385 297 H HN 0.080 8.360 8.280 -0.000 0.000 0.409 298 V N 1.591 121.553 119.914 0.081 0.000 2.488 298 V HA 0.006 4.112 4.120 -0.024 0.000 0.277 298 V C 1.139 177.228 176.094 -0.008 0.000 1.046 298 V CA -0.310 61.855 62.300 -0.225 0.000 0.986 298 V CB 1.656 33.250 31.823 -0.382 0.000 0.989 298 V HN 0.270 8.460 8.190 -0.000 0.000 0.475 299 D N 8.034 128.441 120.400 0.010 0.000 2.434 299 D HA 0.083 4.709 4.640 -0.024 0.000 0.252 299 D C -1.458 174.571 176.300 -0.452 0.000 1.185 299 D CA -1.722 52.222 54.000 -0.093 0.000 0.886 299 D CB 1.817 42.644 40.800 0.044 0.000 1.148 299 D HN 0.247 8.617 8.370 -0.000 0.000 0.483 300 P HA -0.077 4.343 4.420 -0.000 0.000 0.226 300 P C 0.833 177.841 177.300 -0.486 0.000 1.153 300 P CA 0.583 63.177 63.100 -0.844 0.000 0.777 300 P CB 0.292 31.594 31.700 -0.663 0.000 0.794 301 D N -0.336 119.884 120.400 -0.300 0.000 2.221 301 D HA -0.163 4.463 4.640 -0.024 0.000 0.204 301 D C 1.607 177.822 176.300 -0.141 0.000 0.982 301 D CA 0.958 54.865 54.000 -0.154 0.000 0.857 301 D CB -0.346 40.402 40.800 -0.086 0.000 0.934 301 D HN -0.059 8.311 8.370 -0.000 0.000 0.475 302 N N -0.448 118.120 118.700 -0.220 0.000 2.309 302 N HA -0.132 4.594 4.740 -0.024 0.000 0.182 302 N C 1.575 177.016 175.510 -0.115 0.000 1.018 302 N CA 0.605 53.568 53.050 -0.144 0.000 0.876 302 N CB -0.421 37.999 38.487 -0.112 0.000 0.972 302 N HN 0.404 8.784 8.380 -0.000 0.000 0.434 303 F N 1.464 121.386 119.950 -0.047 0.000 2.095 303 F HA -0.136 4.376 4.527 -0.024 0.000 0.298 303 F C 2.700 178.458 175.800 -0.069 0.000 1.104 303 F CA 0.738 58.695 58.000 -0.071 0.000 1.232 303 F CB -0.219 38.709 39.000 -0.119 0.000 0.987 303 F HN 0.012 8.312 8.300 -0.000 0.000 0.475 304 R N 1.825 122.390 120.500 0.108 0.000 2.094 304 R HA -0.217 4.109 4.340 -0.024 0.000 0.239 304 R C 2.291 178.587 176.300 -0.007 0.000 1.137 304 R CA 2.443 58.563 56.100 0.034 0.000 0.943 304 R CB -0.787 29.517 30.300 0.006 0.000 0.850 304 R HN 0.562 8.832 8.270 -0.000 0.000 0.433 305 I N -1.499 119.020 120.570 -0.086 0.000 2.394 305 I HA -0.182 3.973 4.170 -0.024 0.000 0.251 305 I C 2.291 178.374 176.117 -0.057 0.000 1.136 305 I CA 1.191 62.366 61.300 -0.210 0.000 1.425 305 I CB -0.445 37.149 38.000 -0.678 0.000 1.079 305 I HN 0.222 8.432 8.210 -0.000 0.000 0.425 306 L N 1.653 122.884 121.223 0.013 0.000 2.083 306 L HA -0.096 4.229 4.340 -0.024 0.000 0.209 306 L C 2.611 179.540 176.870 0.099 0.000 1.083 306 L CA 2.003 56.895 54.840 0.086 0.000 0.752 306 L CB -0.892 41.245 42.059 0.129 0.000 0.899 306 L HN 0.445 8.675 8.230 -0.000 0.000 0.433 307 G N -0.507 108.343 108.800 0.082 0.000 2.446 307 G HA2 -0.307 3.638 3.960 -0.024 0.000 0.217 307 G HA3 -0.307 3.638 3.960 -0.024 0.000 0.217 307 G C 1.104 176.074 174.900 0.117 0.000 1.168 307 G CA 0.883 46.029 45.100 0.077 0.000 0.771 307 G HN 0.358 8.648 8.290 -0.000 0.000 0.551 308 D N -0.059 120.402 120.400 0.102 0.000 2.123 308 D HA -0.096 4.530 4.640 -0.024 0.000 0.196 308 D C 2.525 178.910 176.300 0.142 0.000 0.992 308 D CA 0.920 54.998 54.000 0.131 0.000 0.833 308 D CB -0.488 40.386 40.800 0.124 0.000 0.954 308 D HN 0.307 8.677 8.370 -0.000 0.000 0.455 309 C N 0.158 119.545 119.300 0.144 0.000 2.457 309 C HA -0.007 4.438 4.460 -0.024 0.000 0.278 309 C C 2.621 177.658 174.990 0.079 0.000 1.309 309 C CA -0.214 58.874 59.018 0.116 0.000 1.735 309 C CB -0.863 26.953 27.740 0.127 0.000 1.992 309 C HN 0.305 8.535 8.230 -0.000 0.000 0.493 310 L N 1.225 122.517 121.223 0.116 0.000 2.046 310 L HA -0.116 4.209 4.340 -0.024 0.000 0.208 310 L C 2.481 179.429 176.870 0.130 0.000 1.077 310 L CA 2.185 57.105 54.840 0.134 0.000 0.747 310 L CB -1.269 40.927 42.059 0.229 0.000 0.896 310 L HN 0.270 8.500 8.230 -0.000 0.000 0.432 311 T N -1.071 113.618 114.554 0.225 0.000 2.684 311 T HA -0.177 4.159 4.350 -0.024 0.000 0.267 311 T C 1.999 176.616 174.700 -0.139 0.000 1.036 311 T CA 1.674 63.869 62.100 0.159 0.000 1.148 311 T CB -0.451 68.597 68.868 0.300 0.000 0.863 311 T HN 0.206 8.445 8.240 -0.000 0.000 0.436 312 V N 1.227 121.106 119.914 -0.059 0.000 2.287 312 V HA -0.173 3.932 4.120 -0.024 0.000 0.248 312 V C 2.669 178.655 176.094 -0.179 0.000 1.053 312 V CA 1.462 63.696 62.300 -0.110 0.000 1.027 312 V CB -0.734 31.070 31.823 -0.032 0.000 0.646 312 V HN 0.320 8.510 8.190 -0.000 0.000 0.447 313 V N -0.312 119.518 119.914 -0.140 0.000 2.343 313 V HA -0.264 3.842 4.120 -0.024 0.000 0.247 313 V C 2.146 178.086 176.094 -0.257 0.000 1.051 313 V CA 2.265 64.471 62.300 -0.158 0.000 1.036 313 V CB -0.464 31.296 31.823 -0.105 0.000 0.654 313 V HN 0.446 8.636 8.190 -0.000 0.000 0.451 314 I N 0.226 120.581 120.570 -0.358 0.000 2.252 314 I HA -0.205 3.951 4.170 -0.024 0.000 0.245 314 I C 2.693 178.420 176.117 -0.651 0.000 1.102 314 I CA 1.338 62.336 61.300 -0.503 0.000 1.385 314 I CB -0.619 36.992 38.000 -0.648 0.000 1.064 314 I HN 0.286 8.496 8.210 -0.000 0.000 0.414 315 A N 0.936 123.173 122.820 -0.972 0.000 1.892 315 A HA -0.252 4.054 4.320 -0.024 0.000 0.218 315 A C 2.533 179.892 177.584 -0.376 0.000 1.188 315 A CA 2.178 53.655 52.037 -0.934 0.000 0.631 315 A CB -0.905 17.597 19.000 -0.830 0.000 0.822 315 A HN 0.453 8.603 8.150 -0.000 0.000 0.447 316 A N -0.101 122.549 122.820 -0.284 0.000 1.933 316 A HA -0.204 4.101 4.320 -0.024 0.000 0.218 316 A C 2.079 179.574 177.584 -0.149 0.000 1.175 316 A CA 1.764 53.701 52.037 -0.168 0.000 0.628 316 A CB -0.639 18.280 19.000 -0.136 0.000 0.814 316 A HN 0.648 8.798 8.150 -0.000 0.000 0.444 317 N N 0.031 118.620 118.700 -0.186 0.000 2.216 317 N HA -0.037 4.688 4.740 -0.024 0.000 0.183 317 N C 1.490 176.925 175.510 -0.126 0.000 1.017 317 N CA 1.238 54.196 53.050 -0.153 0.000 0.861 317 N CB -0.115 38.265 38.487 -0.177 0.000 0.986 317 N HN 0.500 8.880 8.380 -0.000 0.000 0.428 318 L N -0.148 120.994 121.223 -0.135 0.000 2.513 318 L HA 0.213 4.538 4.340 -0.024 0.000 0.222 318 L C 1.674 178.534 176.870 -0.017 0.000 1.096 318 L CA 0.282 55.082 54.840 -0.065 0.000 0.857 318 L CB -0.354 41.688 42.059 -0.028 0.000 1.026 318 L HN 0.202 8.432 8.230 -0.000 0.000 0.469 319 G N 1.231 110.016 108.800 -0.026 0.000 2.651 319 G HA2 -0.437 3.509 3.960 -0.024 0.000 0.315 319 G HA3 -0.437 3.509 3.960 -0.024 0.000 0.315 319 G C 0.595 175.524 174.900 0.047 0.000 1.258 319 G CA 0.736 45.837 45.100 0.002 0.000 1.002 319 G HN 0.267 8.557 8.290 -0.000 0.000 0.551 320 D N 1.023 121.440 120.400 0.028 0.000 2.221 320 D HA 0.114 4.739 4.640 -0.024 0.000 0.204 320 D C 2.719 179.038 176.300 0.033 0.000 0.982 320 D CA 1.857 55.875 54.000 0.030 0.000 0.857 320 D CB -0.721 40.086 40.800 0.011 0.000 0.934 320 D HN 0.775 9.145 8.370 -0.000 0.000 0.475 321 A N 0.001 122.838 122.820 0.030 0.000 2.121 321 A HA -0.130 4.176 4.320 -0.024 0.000 0.218 321 A C 1.075 178.690 177.584 0.051 0.000 1.154 321 A CA 0.124 52.173 52.037 0.020 0.000 0.679 321 A CB -0.705 18.296 19.000 0.002 0.000 0.795 321 A HN 0.189 8.339 8.150 -0.000 0.000 0.458 322 F N 2.961 122.867 119.950 -0.073 0.000 2.659 322 F HA 0.215 4.727 4.527 -0.024 0.000 0.360 322 F C 1.295 177.069 175.800 -0.043 0.000 1.218 322 F CA -0.117 57.837 58.000 -0.078 0.000 1.317 322 F CB -0.653 38.290 39.000 -0.094 0.000 1.697 322 F HN 0.182 8.482 8.300 -0.000 0.000 0.637 323 T N -1.150 113.290 114.554 -0.190 0.000 2.748 323 T HA 0.108 4.443 4.350 -0.024 0.000 0.304 323 T C 1.493 176.035 174.700 -0.264 0.000 1.041 323 T CA -0.455 61.549 62.100 -0.160 0.000 1.033 323 T CB 1.071 69.874 68.868 -0.108 0.000 0.995 323 T HN 0.112 8.352 8.240 -0.000 0.000 0.536 324 V N 0.998 120.825 119.914 -0.145 0.000 2.287 324 V HA -0.117 3.989 4.120 -0.024 0.000 0.248 324 V C 2.931 178.934 176.094 -0.153 0.000 1.053 324 V CA 2.361 64.583 62.300 -0.130 0.000 1.027 324 V CB -1.150 30.640 31.823 -0.055 0.000 0.646 324 V HN 0.986 9.176 8.190 -0.000 0.000 0.447 325 E N 0.431 120.561 120.200 -0.118 0.000 2.153 325 E HA -0.179 4.157 4.350 -0.024 0.000 0.194 325 E C 2.208 178.734 176.600 -0.123 0.000 0.988 325 E CA 1.900 58.248 56.400 -0.086 0.000 0.811 325 E CB -0.625 29.045 29.700 -0.051 0.000 0.746 325 E HN 0.600 8.960 8.360 -0.000 0.000 0.466 326 T N 0.353 114.771 114.554 -0.227 0.000 2.746 326 T HA -0.189 4.146 4.350 -0.024 0.000 0.267 326 T C 1.761 176.224 174.700 -0.395 0.000 1.039 326 T CA 1.549 63.467 62.100 -0.304 0.000 1.142 326 T CB -0.196 68.417 68.868 -0.424 0.000 0.866 326 T HN 0.314 8.554 8.240 -0.000 0.000 0.444 327 Q N -0.323 119.111 119.800 -0.610 0.000 2.123 327 Q HA -0.105 4.221 4.340 -0.024 0.000 0.199 327 Q C 2.458 178.460 176.000 0.004 0.000 0.966 327 Q CA 1.216 56.791 55.803 -0.379 0.000 0.845 327 Q CB -0.311 28.246 28.738 -0.303 0.000 0.907 327 Q HN 0.516 8.786 8.270 -0.000 0.000 0.439 328 C N 0.218 119.506 119.300 -0.020 0.000 2.413 328 C HA -0.146 4.300 4.460 -0.024 0.000 0.276 328 C C 2.836 177.897 174.990 0.117 0.000 1.236 328 C CA 1.060 60.109 59.018 0.050 0.000 1.735 328 C CB -1.277 26.479 27.740 0.027 0.000 2.031 328 C HN 0.711 8.941 8.230 -0.000 0.000 0.474 329 A N -0.687 122.206 122.820 0.121 0.000 1.898 329 A HA -0.127 4.178 4.320 -0.024 0.000 0.216 329 A C 1.942 179.712 177.584 0.310 0.000 1.181 329 A CA 1.391 53.552 52.037 0.207 0.000 0.620 329 A CB -0.802 18.284 19.000 0.143 0.000 0.819 329 A HN 0.505 8.655 8.150 -0.000 0.000 0.442 330 F N 0.587 120.622 119.950 0.142 0.000 2.134 330 F HA -0.185 4.330 4.527 -0.021 0.000 0.299 330 F C 2.450 178.435 175.800 0.308 0.000 1.097 330 F CA 2.156 60.308 58.000 0.253 0.000 1.264 330 F CB -0.327 38.829 39.000 0.259 0.000 1.001 330 F HN 0.324 8.624 8.300 -0.000 0.000 0.479 331 Q N 1.067 121.017 119.800 0.251 0.000 2.084 331 Q HA -0.221 4.104 4.340 -0.024 0.000 0.202 331 Q C 2.249 178.307 176.000 0.097 0.000 0.978 331 Q CA 2.141 58.023 55.803 0.132 0.000 0.844 331 Q CB -0.508 28.321 28.738 0.152 0.000 0.898 331 Q HN 0.471 8.741 8.270 -0.000 0.000 0.426 332 K N -1.084 119.415 120.400 0.166 0.000 2.057 332 K HA -0.165 4.141 4.320 -0.024 0.000 0.207 332 K C 1.938 178.694 176.600 0.260 0.000 1.049 332 K CA 1.387 57.773 56.287 0.166 0.000 0.931 332 K CB -0.415 32.210 32.500 0.208 0.000 0.714 332 K HN 0.297 8.547 8.250 -0.000 0.000 0.440 333 F N 1.455 121.519 119.950 0.189 0.000 2.113 333 F HA -0.088 4.424 4.527 -0.025 0.000 0.297 333 F C 1.592 177.370 175.800 -0.037 0.000 1.103 333 F CA 1.233 59.334 58.000 0.167 0.000 1.248 333 F CB -0.183 38.831 39.000 0.023 0.000 0.999 333 F HN -0.048 8.252 8.300 -0.000 0.000 0.475 334 L N 0.019 121.099 121.223 -0.239 0.000 2.083 334 L HA -0.175 4.150 4.340 -0.024 0.000 0.209 334 L C 2.802 179.532 176.870 -0.233 0.000 1.083 334 L CA 1.104 55.728 54.840 -0.360 0.000 0.752 334 L CB -1.236 40.660 42.059 -0.272 0.000 0.899 334 L HN 0.262 8.492 8.230 -0.000 0.000 0.433 335 A N -0.329 122.423 122.820 -0.113 0.000 1.933 335 A HA -0.143 4.162 4.320 -0.024 0.000 0.218 335 A C 2.334 179.872 177.584 -0.077 0.000 1.175 335 A CA 1.734 53.731 52.037 -0.067 0.000 0.628 335 A CB -0.724 18.252 19.000 -0.039 0.000 0.814 335 A HN 0.202 8.352 8.150 -0.000 0.000 0.444 336 V N -0.520 119.328 119.914 -0.110 0.000 2.358 336 V HA -0.198 3.908 4.120 -0.024 0.000 0.246 336 V C 2.568 178.563 176.094 -0.164 0.000 1.047 336 V CA 1.913 64.158 62.300 -0.091 0.000 1.035 336 V CB -0.625 31.199 31.823 0.001 0.000 0.658 336 V HN 0.375 8.565 8.190 -0.000 0.000 0.452 337 V N -0.452 119.229 119.914 -0.389 0.000 2.358 337 V HA -0.190 3.915 4.120 -0.024 0.000 0.246 337 V C 2.418 178.250 176.094 -0.437 0.000 1.047 337 V CA 1.710 63.660 62.300 -0.584 0.000 1.035 337 V CB -0.361 30.956 31.823 -0.843 0.000 0.658 337 V HN 0.390 8.580 8.190 -0.000 0.000 0.452 338 V N -0.581 119.163 119.914 -0.284 0.000 2.343 338 V HA -0.273 3.833 4.120 -0.024 0.000 0.247 338 V C 2.143 178.189 176.094 -0.079 0.000 1.051 338 V CA 2.410 64.610 62.300 -0.167 0.000 1.036 338 V CB -0.702 31.096 31.823 -0.042 0.000 0.654 338 V HN 0.558 8.748 8.190 -0.000 0.000 0.451 339 F N 1.367 121.229 119.950 -0.147 0.000 2.069 339 F HA -0.208 4.309 4.527 -0.016 0.000 0.298 339 F C 2.347 178.090 175.800 -0.095 0.000 1.113 339 F CA 1.790 59.733 58.000 -0.096 0.000 1.214 339 F CB -0.502 38.445 39.000 -0.089 0.000 0.978 339 F HN 0.087 8.387 8.300 -0.000 0.000 0.474 340 A N 0.332 123.140 122.820 -0.021 0.000 1.940 340 A HA -0.178 4.127 4.320 -0.024 0.000 0.219 340 A C 2.229 179.723 177.584 -0.150 0.000 1.176 340 A CA 1.867 53.858 52.037 -0.077 0.000 0.631 340 A CB -1.209 17.731 19.000 -0.099 0.000 0.814 340 A HN 0.527 8.677 8.150 -0.000 0.000 0.446 341 L N -1.128 119.933 121.223 -0.269 0.000 2.217 341 L HA -0.039 4.286 4.340 -0.024 0.000 0.211 341 L C 2.446 179.299 176.870 -0.029 0.000 1.107 341 L CA 0.781 55.427 54.840 -0.324 0.000 0.783 341 L CB -0.288 41.185 42.059 -0.977 0.000 0.919 341 L HN 0.497 8.727 8.230 -0.000 0.000 0.442 342 G N -1.209 107.546 108.800 -0.076 0.000 3.042 342 G HA2 -0.053 3.893 3.960 -0.024 0.000 0.212 342 G HA3 -0.053 3.893 3.960 -0.024 0.000 0.212 342 G C 1.612 176.506 174.900 -0.009 0.000 1.166 342 G CA -0.285 44.796 45.100 -0.032 0.000 0.767 342 G HN 0.185 8.475 8.290 -0.000 0.000 0.546 343 R N 0.211 120.647 120.500 -0.108 0.000 2.115 343 R HA 0.045 4.370 4.340 -0.024 0.000 0.230 343 R C 1.430 177.745 176.300 0.025 0.000 1.111 343 R CA 0.740 56.744 56.100 -0.159 0.000 0.976 343 R CB 0.105 30.312 30.300 -0.156 0.000 0.870 343 R HN 0.051 8.321 8.270 -0.000 0.000 0.445 344 K N 0.021 120.492 120.400 0.119 0.000 2.410 344 K HA 0.073 4.379 4.320 -0.024 0.000 0.200 344 K C -0.673 176.021 176.600 0.156 0.000 1.023 344 K CA 0.030 56.371 56.287 0.090 0.000 1.149 344 K CB 0.373 32.885 32.500 0.021 0.000 0.859 344 K HN 0.089 8.339 8.250 -0.000 0.000 0.514 345 Y N 2.028 122.385 120.300 0.095 0.000 2.436 345 Y HA 0.035 4.569 4.550 -0.026 0.000 0.336 345 Y C 1.037 177.029 175.900 0.153 0.000 1.049 345 Y CA -0.142 58.029 58.100 0.119 0.000 1.294 345 Y CB 0.233 38.727 38.460 0.056 0.000 1.179 345 Y HN 0.249 8.529 8.280 -0.000 0.000 0.520 346 H N 0.000 119.129 119.070 0.098 0.000 2.539 346 H HA 0.000 4.542 4.556 -0.024 0.000 0.296 346 H CA 0.000 56.087 56.048 0.065 0.000 1.023 346 H CB 0.000 29.780 29.762 0.030 0.000 1.292 346 H HN 0.000 8.280 8.280 -0.000 0.000 0.496