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 2uv6_1_A DATA FIRST_RESID -1 DATA SEQUENCE HXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXEFPKPEF MSKSLEELQI DATA SEQUENCE GTYANIAMVR TTTPVYVALG IFVQHRVSAL PVVDEKGRVV DIYSKFDVIN DATA SEQUENCE LAAEKTYNNL DVSVTKALQH RSHYFEGVLK CYLHETLETI INRLVEAEVH DATA SEQUENCE QLVVVDENDV VKGIVSLSDI LQALVL 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.388 175.328 0.100 0.000 0.993 -1 H CA 0.000 56.095 56.048 0.078 0.000 1.023 -1 H CB 0.000 29.797 29.762 0.059 0.000 1.292 183 F N 5.310 125.231 119.950 -0.047 0.000 2.426 183 F HA 0.584 5.113 4.527 0.005 0.000 0.348 183 F C -2.047 173.742 175.800 -0.018 0.000 1.124 183 F CA -1.658 56.323 58.000 -0.032 0.000 1.008 183 F CB 0.869 39.835 39.000 -0.057 0.000 1.139 183 F HN 0.256 nan 8.300 nan 0.000 0.452 184 P HA 0.224 nan 4.420 nan 0.000 0.276 184 P C -1.419 175.747 177.300 -0.223 0.000 1.244 184 P CA -0.618 61.989 63.100 -0.821 0.000 0.801 184 P CB 0.909 32.156 31.700 -0.755 0.000 1.006 185 K N 2.003 122.374 120.400 -0.048 0.000 2.447 185 K HA 0.058 4.381 4.320 0.005 0.000 0.281 185 K C -1.652 174.989 176.600 0.068 0.000 1.031 185 K CA -0.957 55.390 56.287 0.099 0.000 1.019 185 K CB 0.024 32.707 32.500 0.305 0.000 0.918 185 K HN 0.298 nan 8.250 nan 0.000 0.476 186 P HA -0.235 nan 4.420 nan 0.000 0.218 186 P C 0.952 178.232 177.300 -0.034 0.000 1.149 186 P CA 1.102 64.197 63.100 -0.009 0.000 0.817 186 P CB 0.167 31.859 31.700 -0.014 0.000 0.785 187 E N -0.590 119.564 120.200 -0.076 0.000 2.204 187 E HA -0.162 4.191 4.350 0.005 0.000 0.195 187 E C 1.411 177.788 176.600 -0.373 0.000 0.990 187 E CA 1.271 57.526 56.400 -0.242 0.000 0.821 187 E CB -1.148 28.346 29.700 -0.345 0.000 0.750 187 E HN 0.307 nan 8.360 nan 0.000 0.477 188 F N 0.380 120.316 119.950 -0.024 0.000 2.619 188 F HA 0.160 4.690 4.527 0.005 0.000 0.293 188 F C 2.425 178.202 175.800 -0.038 0.000 1.119 188 F CA 0.210 58.195 58.000 -0.026 0.000 1.445 188 F CB -0.027 38.958 39.000 -0.024 0.000 1.119 188 F HN -0.131 nan 8.300 nan 0.000 0.573 189 M N -0.128 119.521 119.600 0.081 0.000 2.296 189 M HA -0.110 4.373 4.480 0.005 0.000 0.265 189 M C 2.195 178.499 176.300 0.007 0.000 1.064 189 M CA 1.356 56.667 55.300 0.018 0.000 1.109 189 M CB -1.298 31.289 32.600 -0.022 0.000 1.396 189 M HN 0.183 nan 8.290 nan 0.000 0.430 190 S N -0.980 114.713 115.700 -0.011 0.000 2.558 190 S HA 0.106 4.579 4.470 0.005 0.000 0.217 190 S C 0.692 175.285 174.600 -0.011 0.000 0.975 190 S CA -0.181 58.009 58.200 -0.018 0.000 0.912 190 S CB 0.003 63.179 63.200 -0.040 0.000 0.776 190 S HN 0.340 nan 8.310 nan 0.000 0.526 191 K N 2.817 123.218 120.400 0.001 0.000 2.174 191 K HA 0.367 4.690 4.320 0.005 0.000 0.275 191 K C 0.340 176.966 176.600 0.044 0.000 1.015 191 K CA -0.241 56.058 56.287 0.020 0.000 0.933 191 K CB 1.153 33.678 32.500 0.042 0.000 1.025 191 K HN 0.397 nan 8.250 nan 0.000 0.463 192 S N 2.021 117.748 115.700 0.045 0.000 2.593 192 S HA 0.091 4.564 4.470 0.005 0.000 0.269 192 S C 1.446 176.080 174.600 0.057 0.000 1.334 192 S CA -0.603 57.628 58.200 0.052 0.000 1.015 192 S CB 0.442 63.679 63.200 0.063 0.000 0.912 192 S HN 0.585 nan 8.310 nan 0.000 0.541 193 L N 0.594 121.850 121.223 0.054 0.000 2.013 193 L HA -0.178 4.165 4.340 0.005 0.000 0.212 193 L C 2.965 179.872 176.870 0.062 0.000 1.073 193 L CA 2.230 57.113 54.840 0.072 0.000 0.753 193 L CB -0.721 41.391 42.059 0.087 0.000 0.890 193 L HN 0.925 nan 8.230 nan 0.000 0.432 194 E N 0.336 120.555 120.200 0.032 0.000 2.038 194 E HA -0.272 4.081 4.350 0.005 0.000 0.195 194 E C 2.028 178.634 176.600 0.010 0.000 1.000 194 E CA 1.721 58.115 56.400 -0.009 0.000 0.803 194 E CB 0.037 29.733 29.700 -0.008 0.000 0.750 194 E HN 0.466 nan 8.360 nan 0.000 0.448 195 E N -0.044 120.175 120.200 0.033 0.000 2.110 195 E HA -0.172 4.181 4.350 0.005 0.000 0.193 195 E C 2.076 178.717 176.600 0.067 0.000 0.988 195 E CA 1.024 57.450 56.400 0.042 0.000 0.804 195 E CB -0.036 29.689 29.700 0.041 0.000 0.745 195 E HN 0.345 nan 8.360 nan 0.000 0.458 196 L N 0.354 121.628 121.223 0.084 0.000 2.554 196 L HA -0.010 4.333 4.340 0.005 0.000 0.226 196 L C 0.285 177.204 176.870 0.083 0.000 1.137 196 L CA 0.191 55.096 54.840 0.108 0.000 0.863 196 L CB -0.047 42.082 42.059 0.118 0.000 0.985 196 L HN 0.106 nan 8.230 nan 0.000 0.451 197 Q N 0.340 120.182 119.800 0.070 0.000 2.468 197 Q HA -0.198 4.145 4.340 0.005 0.000 0.289 197 Q C -0.340 175.734 176.000 0.124 0.000 1.299 197 Q CA 0.563 56.410 55.803 0.074 0.000 0.838 197 Q CB -1.820 26.953 28.738 0.057 0.000 1.195 197 Q HN 0.488 nan 8.270 nan 0.000 0.456 198 I N 0.314 120.974 120.570 0.149 0.000 2.336 198 I HA 0.646 4.819 4.170 0.005 0.000 0.292 198 I C 0.995 177.253 176.117 0.235 0.000 0.991 198 I CA 0.384 61.771 61.300 0.145 0.000 1.227 198 I CB 1.622 39.675 38.000 0.089 0.000 1.366 198 I HN 0.361 nan 8.210 nan 0.000 0.466 199 G N 3.730 112.599 108.800 0.115 0.000 2.371 199 G HA2 -0.033 3.930 3.960 0.005 0.000 0.663 199 G HA3 -0.033 3.930 3.960 0.005 0.000 0.663 199 G C -0.936 173.794 174.900 -0.283 0.000 1.311 199 G CA -1.022 44.001 45.100 -0.128 0.000 0.985 199 G HN 0.456 nan 8.290 nan 0.000 0.566 200 T N 0.566 114.796 114.554 -0.540 0.000 2.779 200 T HA 0.611 4.964 4.350 0.005 0.000 0.280 200 T C -0.434 173.866 174.700 -0.666 0.000 0.987 200 T CA 0.042 61.911 62.100 -0.386 0.000 0.966 200 T CB 1.205 69.965 68.868 -0.179 0.000 0.933 200 T HN 0.506 nan 8.240 nan 0.000 0.442 201 Y N 0.771 121.086 120.300 0.026 0.000 2.717 201 Y HA 0.616 5.169 4.550 0.005 0.000 0.250 201 Y C 0.651 176.567 175.900 0.027 0.000 1.149 201 Y CA -0.739 57.377 58.100 0.026 0.000 1.211 201 Y CB 0.644 39.119 38.460 0.025 0.000 1.289 201 Y HN 0.756 nan 8.280 nan 0.000 0.552 202 A N -0.115 122.765 122.820 0.100 0.000 2.515 202 A HA 0.648 4.971 4.320 0.005 0.000 0.298 202 A C -0.243 177.372 177.584 0.053 0.000 1.059 202 A CA -0.778 51.307 52.037 0.080 0.000 0.698 202 A CB 0.712 19.761 19.000 0.080 0.000 1.289 202 A HN 0.261 nan 8.150 nan 0.000 0.404 203 N N -0.132 118.599 118.700 0.051 0.000 2.754 203 N HA -0.121 4.622 4.740 0.005 0.000 0.248 203 N C -0.263 175.283 175.510 0.061 0.000 1.093 203 N CA 0.854 53.938 53.050 0.056 0.000 0.699 203 N CB -1.214 37.317 38.487 0.072 0.000 1.016 203 N HN 0.605 nan 8.380 nan 0.000 0.552 204 I N 0.527 121.118 120.570 0.036 0.000 2.533 204 I HA 0.206 4.379 4.170 0.005 0.000 0.284 204 I C 1.281 177.408 176.117 0.015 0.000 1.109 204 I CA -0.495 60.822 61.300 0.027 0.000 1.412 204 I CB 0.258 38.262 38.000 0.008 0.000 1.396 204 I HN 0.200 nan 8.210 nan 0.000 0.543 205 A N 9.229 132.068 122.820 0.031 0.000 2.328 205 A HA 0.755 5.078 4.320 0.005 0.000 0.284 205 A C 0.055 177.628 177.584 -0.019 0.000 1.160 205 A CA -0.418 51.605 52.037 -0.022 0.000 0.818 205 A CB 0.640 19.650 19.000 0.018 0.000 1.087 205 A HN 0.829 nan 8.150 nan 0.000 0.504 206 M N 1.927 121.496 119.600 -0.052 0.000 2.721 206 M HA 0.782 5.265 4.480 0.005 0.000 0.271 206 M C -1.032 175.222 176.300 -0.077 0.000 1.259 206 M CA -0.878 54.396 55.300 -0.043 0.000 0.835 206 M CB 1.759 34.346 32.600 -0.022 0.000 1.689 206 M HN 0.854 nan 8.290 nan 0.000 0.470 207 V N -1.701 118.166 119.914 -0.077 0.000 3.158 207 V HA 0.779 4.902 4.120 0.005 0.000 0.311 207 V C -0.857 175.184 176.094 -0.088 0.000 1.181 207 V CA -0.994 61.240 62.300 -0.109 0.000 1.054 207 V CB 2.208 33.931 31.823 -0.166 0.000 1.085 207 V HN 1.019 nan 8.190 nan 0.000 0.446 208 R N 0.357 120.794 120.500 -0.105 0.000 2.674 208 R HA 0.466 4.809 4.340 0.005 0.000 0.266 208 R C 1.464 177.704 176.300 -0.100 0.000 1.016 208 R CA 0.178 56.226 56.100 -0.087 0.000 1.062 208 R CB 1.503 31.753 30.300 -0.083 0.000 1.142 208 R HN 1.054 nan 8.270 nan 0.000 0.517 209 T N -2.898 111.608 114.554 -0.080 0.000 2.881 209 T HA -0.156 4.197 4.350 0.005 0.000 0.270 209 T C 1.494 176.138 174.700 -0.093 0.000 1.068 209 T CA 1.882 63.933 62.100 -0.080 0.000 1.131 209 T CB -0.320 68.510 68.868 -0.063 0.000 0.871 209 T HN 0.719 nan 8.240 nan 0.000 0.479 210 T N -0.911 113.587 114.554 -0.093 0.000 3.129 210 T HA 0.148 4.501 4.350 0.005 0.000 0.251 210 T C 0.653 175.271 174.700 -0.138 0.000 1.117 210 T CA -0.265 61.777 62.100 -0.096 0.000 1.034 210 T CB -0.612 68.213 68.868 -0.072 0.000 0.968 210 T HN 0.290 nan 8.240 nan 0.000 0.526 211 T N 5.429 119.879 114.554 -0.174 0.000 2.834 211 T HA 0.317 4.670 4.350 0.005 0.000 0.298 211 T C -2.483 172.022 174.700 -0.325 0.000 0.966 211 T CA -0.949 61.003 62.100 -0.247 0.000 1.141 211 T CB 0.891 69.608 68.868 -0.252 0.000 0.905 211 T HN 0.250 nan 8.240 nan 0.000 0.535 212 P HA 0.173 nan 4.420 nan 0.000 0.274 212 P C 1.038 178.019 177.300 -0.533 0.000 1.231 212 P CA -0.428 62.354 63.100 -0.530 0.000 0.790 212 P CB 0.617 31.781 31.700 -0.893 0.000 0.951 213 V N 1.680 121.386 119.914 -0.346 0.000 2.392 213 V HA -0.291 3.832 4.120 0.005 0.000 0.249 213 V C 2.244 178.266 176.094 -0.121 0.000 1.059 213 V CA 2.284 64.444 62.300 -0.232 0.000 1.051 213 V CB -1.880 29.913 31.823 -0.049 0.000 0.658 213 V HN 0.617 nan 8.190 nan 0.000 0.455 214 Y N -0.034 120.236 120.300 -0.050 0.000 2.193 214 Y HA -0.199 4.353 4.550 0.003 0.000 0.285 214 Y C 2.261 178.128 175.900 -0.054 0.000 1.166 214 Y CA 1.477 59.558 58.100 -0.033 0.000 1.181 214 Y CB -1.654 36.791 38.460 -0.026 0.000 0.976 214 Y HN 0.062 nan 8.280 nan 0.000 0.520 215 V N 1.299 121.074 119.914 -0.232 0.000 2.295 215 V HA -0.302 3.821 4.120 0.005 0.000 0.246 215 V C 2.900 178.884 176.094 -0.183 0.000 1.049 215 V CA 1.989 64.188 62.300 -0.169 0.000 1.024 215 V CB -1.502 30.145 31.823 -0.294 0.000 0.648 215 V HN 0.655 nan 8.190 nan 0.000 0.447 216 A N -0.262 122.397 122.820 -0.268 0.000 1.902 216 A HA -0.184 4.139 4.320 0.005 0.000 0.217 216 A C 2.158 179.545 177.584 -0.328 0.000 1.181 216 A CA 1.990 53.796 52.037 -0.384 0.000 0.623 216 A CB -0.593 18.166 19.000 -0.401 0.000 0.818 216 A HN 0.436 nan 8.150 nan 0.000 0.443 217 L N 0.278 121.496 121.223 -0.007 0.000 2.012 217 L HA -0.060 4.283 4.340 0.005 0.000 0.210 217 L C 2.402 179.343 176.870 0.119 0.000 1.073 217 L CA 2.385 57.331 54.840 0.176 0.000 0.748 217 L CB -1.221 40.941 42.059 0.172 0.000 0.891 217 L HN 0.310 nan 8.230 nan 0.000 0.431 218 G N -0.324 108.511 108.800 0.059 0.000 2.446 218 G HA2 -0.270 3.693 3.960 0.005 0.000 0.217 218 G HA3 -0.270 3.693 3.960 0.005 0.000 0.217 218 G C 1.644 176.567 174.900 0.038 0.000 1.168 218 G CA 1.223 46.356 45.100 0.055 0.000 0.771 218 G HN 0.487 nan 8.290 nan 0.000 0.551 219 I N -0.038 120.503 120.570 -0.049 0.000 2.127 219 I HA -0.178 3.995 4.170 0.005 0.000 0.241 219 I C 2.515 178.677 176.117 0.076 0.000 1.075 219 I CA 1.052 62.322 61.300 -0.049 0.000 1.334 219 I CB -0.364 37.502 38.000 -0.223 0.000 1.040 219 I HN 0.031 nan 8.210 nan 0.000 0.405 220 F N 0.439 120.447 119.950 0.097 0.000 2.095 220 F HA -0.201 4.329 4.527 0.004 0.000 0.298 220 F C 2.466 178.304 175.800 0.063 0.000 1.104 220 F CA 1.267 59.316 58.000 0.082 0.000 1.232 220 F CB -1.307 37.738 39.000 0.076 0.000 0.987 220 F HN -0.141 nan 8.300 nan 0.000 0.475 221 V N -0.768 119.296 119.914 0.251 0.000 2.407 221 V HA -0.181 3.942 4.120 0.005 0.000 0.245 221 V C 2.255 178.416 176.094 0.111 0.000 1.041 221 V CA 1.486 63.876 62.300 0.150 0.000 1.040 221 V CB -0.441 31.454 31.823 0.119 0.000 0.671 221 V HN 0.274 nan 8.190 nan 0.000 0.455 222 Q N -0.911 118.958 119.800 0.114 0.000 2.226 222 Q HA -0.055 4.288 4.340 0.005 0.000 0.199 222 Q C 2.146 178.219 176.000 0.122 0.000 0.945 222 Q CA 1.342 57.203 55.803 0.097 0.000 0.861 222 Q CB -0.276 28.513 28.738 0.085 0.000 0.953 222 Q HN 0.759 nan 8.270 nan 0.000 0.490 223 H N 0.825 119.922 119.070 0.045 0.000 2.497 223 H HA 0.156 4.715 4.556 0.005 0.000 0.282 223 H C -0.248 175.115 175.328 0.059 0.000 1.003 223 H CA 0.658 56.729 56.048 0.039 0.000 1.307 223 H CB 0.451 30.224 29.762 0.019 0.000 1.437 223 H HN 0.005 nan 8.280 nan 0.000 0.544 224 R N -0.451 120.084 120.500 0.059 0.000 3.246 224 R HA -0.102 4.241 4.340 0.005 0.000 0.260 224 R C -0.768 175.539 176.300 0.011 0.000 1.034 224 R CA 0.726 56.843 56.100 0.028 0.000 0.691 224 R CB -2.989 27.292 30.300 -0.030 0.000 1.186 224 R HN 0.258 nan 8.270 nan 0.000 0.416 225 V N -2.557 117.444 119.914 0.145 0.000 2.919 225 V HA 0.633 4.756 4.120 0.005 0.000 0.316 225 V C 1.428 177.682 176.094 0.267 0.000 1.077 225 V CA -0.138 62.262 62.300 0.166 0.000 0.977 225 V CB 2.211 34.157 31.823 0.204 0.000 1.039 225 V HN 0.277 nan 8.190 nan 0.000 0.441 226 S N 0.825 116.621 115.700 0.160 0.000 2.503 226 S HA 0.645 5.118 4.470 0.005 0.000 0.217 226 S C 0.660 175.317 174.600 0.096 0.000 0.999 226 S CA 0.394 58.630 58.200 0.059 0.000 0.914 226 S CB 0.043 63.251 63.200 0.014 0.000 0.782 226 S HN 2.054 nan 8.310 nan 0.000 0.520 227 A N 0.332 123.321 122.820 0.281 0.000 2.604 227 A HA 0.722 5.045 4.320 0.005 0.000 0.295 227 A C -1.813 175.951 177.584 0.300 0.000 1.067 227 A CA -0.860 51.364 52.037 0.312 0.000 0.683 227 A CB 0.891 19.966 19.000 0.125 0.000 1.281 227 A HN 0.323 nan 8.150 nan 0.000 0.407 228 L N 1.586 122.980 121.223 0.285 0.000 2.404 228 L HA 0.443 4.786 4.340 0.005 0.000 0.272 228 L C -2.615 174.329 176.870 0.124 0.000 0.980 228 L CA -1.915 53.015 54.840 0.150 0.000 0.836 228 L CB 2.340 44.436 42.059 0.062 0.000 1.238 228 L HN 0.381 nan 8.230 nan 0.000 0.408 229 P HA -0.025 nan 4.420 nan 0.000 0.262 229 P C -0.785 176.539 177.300 0.040 0.000 1.182 229 P CA 0.055 63.187 63.100 0.053 0.000 0.761 229 P CB 0.593 32.309 31.700 0.026 0.000 0.795 230 V N 5.092 125.035 119.914 0.049 0.000 2.347 230 V HA 0.346 4.469 4.120 0.005 0.000 0.280 230 V C 0.443 176.536 176.094 -0.003 0.000 1.021 230 V CA -0.549 61.762 62.300 0.017 0.000 0.847 230 V CB 1.460 33.308 31.823 0.042 0.000 0.990 230 V HN 0.384 nan 8.190 nan 0.000 0.444 231 V N 1.606 121.506 119.914 -0.023 0.000 2.715 231 V HA 0.814 4.937 4.120 0.005 0.000 0.310 231 V C -0.257 175.813 176.094 -0.040 0.000 1.054 231 V CA -0.786 61.498 62.300 -0.026 0.000 0.928 231 V CB 1.965 33.777 31.823 -0.018 0.000 1.007 231 V HN 0.810 nan 8.190 nan 0.000 0.437 232 D N 2.552 122.926 120.400 -0.044 0.000 2.478 232 D HA 0.150 4.793 4.640 0.005 0.000 0.274 232 D C 1.180 177.458 176.300 -0.037 0.000 1.234 232 D CA 0.170 54.141 54.000 -0.049 0.000 1.069 232 D CB 0.372 41.135 40.800 -0.062 0.000 1.113 232 D HN 0.688 nan 8.370 nan 0.000 0.571 233 E N -0.069 120.110 120.200 -0.035 0.000 2.267 233 E HA -0.216 4.137 4.350 0.005 0.000 0.197 233 E C 0.843 177.432 176.600 -0.020 0.000 0.998 233 E CA 1.060 57.444 56.400 -0.027 0.000 0.830 233 E CB -0.377 29.308 29.700 -0.025 0.000 0.751 233 E HN 0.371 nan 8.360 nan 0.000 0.491 234 K N -0.058 120.331 120.400 -0.018 0.000 2.404 234 K HA 0.144 4.467 4.320 0.005 0.000 0.194 234 K C 1.175 177.772 176.600 -0.005 0.000 1.023 234 K CA 0.620 56.901 56.287 -0.009 0.000 1.094 234 K CB 0.476 32.973 32.500 -0.006 0.000 0.841 234 K HN 0.359 nan 8.250 nan 0.000 0.523 235 G N 2.213 111.007 108.800 -0.010 0.000 2.141 235 G HA2 -0.287 3.676 3.960 0.005 0.000 0.242 235 G HA3 -0.287 3.676 3.960 0.005 0.000 0.242 235 G C -0.161 174.741 174.900 0.002 0.000 0.982 235 G CA -0.124 44.974 45.100 -0.004 0.000 0.662 235 G HN 0.284 nan 8.290 nan 0.000 0.527 236 R N -0.154 120.344 120.500 -0.003 0.000 2.404 236 R HA 0.507 4.850 4.340 0.005 0.000 0.291 236 R C 0.322 176.618 176.300 -0.007 0.000 1.025 236 R CA -0.683 55.420 56.100 0.004 0.000 0.991 236 R CB 1.751 32.053 30.300 0.003 0.000 1.053 236 R HN 0.074 nan 8.270 nan 0.000 0.479 237 V N 3.843 123.765 119.914 0.013 0.000 2.508 237 V HA -0.009 4.114 4.120 0.005 0.000 0.281 237 V C 1.261 177.356 176.094 0.002 0.000 1.041 237 V CA 0.112 62.422 62.300 0.016 0.000 1.016 237 V CB 1.144 32.987 31.823 0.034 0.000 0.984 237 V HN 0.784 nan 8.190 nan 0.000 0.478 238 V N -0.010 119.884 119.914 -0.034 0.000 3.604 238 V HA 0.515 4.638 4.120 0.005 0.000 0.277 238 V C 0.168 176.252 176.094 -0.016 0.000 1.399 238 V CA 0.424 62.650 62.300 -0.123 0.000 1.034 238 V CB 0.667 32.371 31.823 -0.199 0.000 0.824 238 V HN 0.778 nan 8.190 nan 0.000 0.439 239 D N -1.068 119.370 120.400 0.063 0.000 2.671 239 D HA 0.563 5.206 4.640 0.005 0.000 0.273 239 D C -1.632 174.767 176.300 0.164 0.000 1.264 239 D CA -0.374 53.716 54.000 0.150 0.000 0.788 239 D CB 2.206 43.093 40.800 0.145 0.000 1.324 239 D HN 0.140 nan 8.370 nan 0.000 0.424 240 I N 1.986 122.697 120.570 0.234 0.000 2.465 240 I HA 0.312 4.485 4.170 0.005 0.000 0.291 240 I C -1.160 175.127 176.117 0.283 0.000 1.014 240 I CA -0.910 60.508 61.300 0.195 0.000 1.093 240 I CB 1.773 39.826 38.000 0.088 0.000 1.267 240 I HN 0.289 nan 8.210 nan 0.000 0.431 241 Y N 6.312 126.707 120.300 0.159 0.000 2.335 241 Y HA 0.501 5.053 4.550 0.003 0.000 0.339 241 Y C 0.329 176.430 175.900 0.336 0.000 0.987 241 Y CA -0.290 57.936 58.100 0.210 0.000 1.140 241 Y CB 1.257 39.807 38.460 0.151 0.000 1.173 241 Y HN 0.650 nan 8.280 nan 0.000 0.486 242 S N 3.657 119.327 115.700 -0.050 0.000 2.726 242 S HA 0.459 4.932 4.470 0.005 0.000 0.308 242 S C 0.628 174.986 174.600 -0.402 0.000 1.115 242 S CA -0.902 57.253 58.200 -0.076 0.000 0.965 242 S CB 1.969 65.108 63.200 -0.102 0.000 1.145 242 S HN 0.738 nan 8.310 nan 0.000 0.532 243 K N -0.450 119.521 120.400 -0.715 0.000 2.097 243 K HA -0.042 4.281 4.320 0.005 0.000 0.206 243 K C 1.589 177.979 176.600 -0.350 0.000 1.049 243 K CA 1.424 57.262 56.287 -0.747 0.000 0.933 243 K CB -0.435 31.674 32.500 -0.652 0.000 0.717 243 K HN 0.589 nan 8.250 nan 0.000 0.442 244 F N 2.711 122.448 119.950 -0.355 0.000 2.216 244 F HA -0.197 4.334 4.527 0.007 0.000 0.300 244 F C 1.552 177.195 175.800 -0.262 0.000 1.085 244 F CA 1.429 59.268 58.000 -0.269 0.000 1.326 244 F CB -0.046 38.803 39.000 -0.251 0.000 1.027 244 F HN 0.012 nan 8.300 nan 0.000 0.497 245 D N 0.063 120.246 120.400 -0.362 0.000 2.149 245 D HA -0.172 4.471 4.640 0.005 0.000 0.198 245 D C 2.528 178.601 176.300 -0.378 0.000 0.990 245 D CA 1.651 55.371 54.000 -0.467 0.000 0.839 245 D CB -0.517 39.774 40.800 -0.850 0.000 0.948 245 D HN 0.254 nan 8.370 nan 0.000 0.460 246 V N 1.462 121.206 119.914 -0.283 0.000 2.307 246 V HA -0.204 3.919 4.120 0.005 0.000 0.245 246 V C 2.448 178.438 176.094 -0.174 0.000 1.045 246 V CA 0.903 63.164 62.300 -0.065 0.000 1.024 246 V CB -0.232 31.629 31.823 0.064 0.000 0.651 246 V HN 0.146 nan 8.190 nan 0.000 0.449 247 I N 0.758 121.138 120.570 -0.317 0.000 2.226 247 I HA -0.194 3.979 4.170 0.005 0.000 0.245 247 I C 2.363 178.210 176.117 -0.449 0.000 1.100 247 I CA 1.537 62.621 61.300 -0.360 0.000 1.374 247 I CB -1.675 36.082 38.000 -0.404 0.000 1.057 247 I HN 0.370 nan 8.210 nan 0.000 0.413 248 N N 1.152 119.438 118.700 -0.689 0.000 2.084 248 N HA -0.184 4.559 4.740 0.005 0.000 0.190 248 N C 1.846 177.168 175.510 -0.314 0.000 1.030 248 N CA 1.060 53.736 53.050 -0.623 0.000 0.849 248 N CB -0.381 37.609 38.487 -0.829 0.000 1.012 248 N HN 0.220 nan 8.380 nan 0.000 0.423 249 L N 0.844 121.957 121.223 -0.184 0.000 2.013 249 L HA -0.089 4.254 4.340 0.005 0.000 0.212 249 L C 2.072 178.910 176.870 -0.052 0.000 1.073 249 L CA 2.166 56.989 54.840 -0.028 0.000 0.753 249 L CB -1.119 40.964 42.059 0.041 0.000 0.890 249 L HN 0.194 nan 8.230 nan 0.000 0.432 250 A N -0.708 122.057 122.820 -0.092 0.000 1.972 250 A HA -0.053 4.270 4.320 0.005 0.000 0.219 250 A C 2.329 179.865 177.584 -0.080 0.000 1.169 250 A CA 1.609 53.597 52.037 -0.081 0.000 0.635 250 A CB -1.057 17.892 19.000 -0.085 0.000 0.810 250 A HN 0.582 nan 8.150 nan 0.000 0.446 251 A N -0.360 122.398 122.820 -0.104 0.000 2.206 251 A HA 0.120 4.443 4.320 0.005 0.000 0.211 251 A C 0.730 178.292 177.584 -0.037 0.000 1.158 251 A CA -0.025 51.967 52.037 -0.076 0.000 0.761 251 A CB -0.266 18.674 19.000 -0.100 0.000 0.801 251 A HN 0.619 nan 8.150 nan 0.000 0.473 252 E N 0.653 120.841 120.200 -0.020 0.000 2.465 252 E HA 0.022 4.375 4.350 0.005 0.000 0.260 252 E C 0.422 177.032 176.600 0.016 0.000 0.980 252 E CA -0.102 56.314 56.400 0.026 0.000 0.927 252 E CB 0.550 30.285 29.700 0.058 0.000 0.934 252 E HN 0.312 nan 8.360 nan 0.000 0.459 253 K N 1.477 121.894 120.400 0.029 0.000 2.296 253 K HA -0.034 4.289 4.320 0.005 0.000 0.200 253 K C 1.047 177.674 176.600 0.046 0.000 1.048 253 K CA 0.585 56.890 56.287 0.030 0.000 0.966 253 K CB -0.180 32.338 32.500 0.030 0.000 0.754 253 K HN 0.590 nan 8.250 nan 0.000 0.466 254 T N -1.326 113.260 114.554 0.054 0.000 2.813 254 T HA 0.025 4.378 4.350 0.005 0.000 0.297 254 T C -0.104 174.656 174.700 0.101 0.000 1.036 254 T CA -0.699 61.450 62.100 0.081 0.000 1.044 254 T CB 0.480 69.392 68.868 0.073 0.000 0.993 254 T HN 0.103 nan 8.240 nan 0.000 0.535 255 Y N 2.073 122.382 120.300 0.016 0.000 2.393 255 Y HA 0.342 4.893 4.550 0.003 0.000 0.338 255 Y C 0.017 175.929 175.900 0.021 0.000 1.029 255 Y CA -0.373 57.737 58.100 0.017 0.000 1.239 255 Y CB 0.234 38.702 38.460 0.013 0.000 1.170 255 Y HN 0.608 nan 8.280 nan 0.000 0.515 256 N N 4.395 122.865 118.700 -0.383 0.000 2.312 256 N HA 0.274 5.017 4.740 0.005 0.000 0.296 256 N C -1.507 173.751 175.510 -0.420 0.000 1.193 256 N CA -0.836 52.078 53.050 -0.226 0.000 0.773 256 N CB 1.769 40.200 38.487 -0.094 0.000 1.435 256 N HN 0.754 nan 8.380 nan 0.000 0.484 257 N N -0.856 117.765 118.700 -0.133 0.000 2.653 257 N HA 0.368 5.111 4.740 0.005 0.000 0.294 257 N C 0.188 175.708 175.510 0.016 0.000 1.305 257 N CA -0.769 52.240 53.050 -0.068 0.000 0.827 257 N CB 1.039 39.554 38.487 0.046 0.000 1.415 257 N HN 0.353 nan 8.380 nan 0.000 0.546 258 L N -1.059 120.202 121.223 0.064 0.000 2.610 258 L HA 0.086 4.429 4.340 0.005 0.000 0.232 258 L C 0.729 177.756 176.870 0.262 0.000 1.149 258 L CA 0.642 55.571 54.840 0.148 0.000 0.872 258 L CB -0.277 41.892 42.059 0.182 0.000 0.992 258 L HN 0.647 nan 8.230 nan 0.000 0.447 259 D N -0.333 120.201 120.400 0.223 0.000 2.324 259 D HA -0.019 4.624 4.640 0.005 0.000 0.235 259 D C 0.454 176.798 176.300 0.073 0.000 1.095 259 D CA 0.140 54.275 54.000 0.224 0.000 0.871 259 D CB 0.160 41.081 40.800 0.202 0.000 0.906 259 D HN -0.092 nan 8.370 nan 0.000 0.522 260 V N 0.283 120.221 119.914 0.041 0.000 2.686 260 V HA 0.130 4.253 4.120 0.005 0.000 0.295 260 V C 0.493 176.550 176.094 -0.062 0.000 1.055 260 V CA -0.285 62.018 62.300 0.004 0.000 1.050 260 V CB 1.437 33.274 31.823 0.023 0.000 0.984 260 V HN 0.042 nan 8.190 nan 0.000 0.482 261 S N 3.350 119.007 115.700 -0.071 0.000 2.579 261 S HA 0.086 4.559 4.470 0.005 0.000 0.275 261 S C 1.182 175.692 174.600 -0.149 0.000 1.345 261 S CA 0.009 58.133 58.200 -0.127 0.000 1.031 261 S CB 1.511 64.655 63.200 -0.094 0.000 0.892 261 S HN 1.027 nan 8.310 nan 0.000 0.529 262 V N 1.251 121.001 119.914 -0.273 0.000 2.688 262 V HA -0.138 3.985 4.120 0.005 0.000 0.256 262 V C 2.015 178.064 176.094 -0.077 0.000 1.084 262 V CA 2.034 64.086 62.300 -0.413 0.000 1.103 262 V CB -2.059 29.347 31.823 -0.695 0.000 0.688 262 V HN 1.009 nan 8.190 nan 0.000 0.480 263 T N -2.678 111.846 114.554 -0.050 0.000 3.072 263 T HA -0.095 4.258 4.350 0.005 0.000 0.266 263 T C 1.716 176.440 174.700 0.041 0.000 1.127 263 T CA 1.316 63.423 62.100 0.013 0.000 1.107 263 T CB -0.481 68.377 68.868 -0.017 0.000 0.910 263 T HN 0.573 nan 8.240 nan 0.000 0.513 264 K N 0.964 121.390 120.400 0.044 0.000 2.283 264 K HA 0.170 4.493 4.320 0.005 0.000 0.202 264 K C 2.480 179.137 176.600 0.095 0.000 1.048 264 K CA 0.737 57.053 56.287 0.050 0.000 0.948 264 K CB -0.441 32.085 32.500 0.043 0.000 0.742 264 K HN 0.462 nan 8.250 nan 0.000 0.458 265 A N 0.959 123.902 122.820 0.205 0.000 2.024 265 A HA -0.130 4.193 4.320 0.005 0.000 0.220 265 A C 1.812 179.492 177.584 0.160 0.000 1.164 265 A CA 1.062 53.260 52.037 0.267 0.000 0.643 265 A CB -0.478 18.736 19.000 0.357 0.000 0.806 265 A HN 0.287 nan 8.150 nan 0.000 0.451 266 L N 0.024 121.306 121.223 0.097 0.000 2.549 266 L HA -0.225 4.118 4.340 0.005 0.000 0.230 266 L C 2.759 179.630 176.870 0.001 0.000 1.162 266 L CA 1.265 56.135 54.840 0.050 0.000 0.834 266 L CB -0.497 41.592 42.059 0.051 0.000 0.947 266 L HN 0.754 nan 8.230 nan 0.000 0.452 267 Q N -1.055 118.699 119.800 -0.077 0.000 2.311 267 Q HA -0.169 4.174 4.340 0.005 0.000 0.203 267 Q C 1.579 177.447 176.000 -0.221 0.000 0.954 267 Q CA 1.088 56.783 55.803 -0.181 0.000 0.885 267 Q CB -0.090 28.479 28.738 -0.283 0.000 0.963 267 Q HN 0.544 nan 8.270 nan 0.000 0.471 268 H N 0.804 119.884 119.070 0.018 0.000 2.520 268 H HA 0.222 4.779 4.556 0.003 0.000 0.279 268 H C 0.424 175.752 175.328 0.000 0.000 0.990 268 H CA 0.905 56.964 56.048 0.017 0.000 1.288 268 H CB 0.560 30.338 29.762 0.028 0.000 1.446 268 H HN 0.266 nan 8.280 nan 0.000 0.538 269 R N -0.265 120.276 120.500 0.069 0.000 2.728 269 R HA 0.209 4.552 4.340 0.005 0.000 0.259 269 R C -1.662 174.583 176.300 -0.091 0.000 1.057 269 R CA -0.500 55.578 56.100 -0.037 0.000 0.908 269 R CB 0.699 30.921 30.300 -0.131 0.000 1.259 269 R HN -0.047 nan 8.270 nan 0.000 0.472 270 S N 1.422 117.096 115.700 -0.043 0.000 2.532 270 S HA 0.311 4.784 4.470 0.005 0.000 0.256 270 S C 0.378 175.020 174.600 0.071 0.000 1.298 270 S CA -0.639 57.598 58.200 0.062 0.000 1.166 270 S CB 0.085 63.458 63.200 0.288 0.000 1.022 270 S HN 0.589 nan 8.310 nan 0.000 0.480 271 H N 3.067 122.223 119.070 0.144 0.000 2.353 271 H HA -0.117 4.443 4.556 0.006 0.000 0.300 271 H C 1.525 176.904 175.328 0.084 0.000 1.090 271 H CA 2.107 58.213 56.048 0.098 0.000 1.327 271 H CB -0.549 29.261 29.762 0.079 0.000 1.383 271 H HN 0.842 nan 8.280 nan 0.000 0.508 272 Y N 1.039 121.387 120.300 0.079 0.000 2.014 272 Y HA -0.310 4.243 4.550 0.005 0.000 0.272 272 Y C 2.248 178.087 175.900 -0.101 0.000 1.164 272 Y CA 1.833 59.882 58.100 -0.086 0.000 1.114 272 Y CB -0.860 37.451 38.460 -0.247 0.000 0.961 272 Y HN -0.046 nan 8.280 nan 0.000 0.489 273 F N 0.717 120.722 119.950 0.091 0.000 2.365 273 F HA -0.084 4.446 4.527 0.004 0.000 0.300 273 F C 2.185 177.951 175.800 -0.056 0.000 1.090 273 F CA 1.577 59.561 58.000 -0.027 0.000 1.408 273 F CB -0.375 38.692 39.000 0.111 0.000 1.060 273 F HN 0.212 nan 8.300 nan 0.000 0.534 274 E N -0.500 119.789 120.200 0.149 0.000 2.502 274 E HA 0.105 4.458 4.350 0.005 0.000 0.194 274 E C 1.582 178.200 176.600 0.030 0.000 1.062 274 E CA 0.463 56.919 56.400 0.093 0.000 0.867 274 E CB -0.208 29.559 29.700 0.112 0.000 0.888 274 E HN 0.369 nan 8.360 nan 0.000 0.510 275 G N 1.760 110.538 108.800 -0.037 0.000 2.246 275 G HA2 -0.277 3.686 3.960 0.005 0.000 0.273 275 G HA3 -0.277 3.686 3.960 0.005 0.000 0.273 275 G C 0.587 175.464 174.900 -0.039 0.000 1.055 275 G CA 0.497 45.551 45.100 -0.077 0.000 0.851 275 G HN 0.369 nan 8.290 nan 0.000 0.500 276 V N -3.358 116.558 119.914 0.003 0.000 2.909 276 V HA 0.690 4.813 4.120 0.005 0.000 0.362 276 V C 1.350 177.429 176.094 -0.025 0.000 1.356 276 V CA 0.410 62.711 62.300 0.001 0.000 1.195 276 V CB 0.421 32.271 31.823 0.045 0.000 1.256 276 V HN 0.405 nan 8.190 nan 0.000 0.567 277 L N 0.603 121.814 121.223 -0.019 0.000 2.349 277 L HA 0.613 4.956 4.340 0.005 0.000 0.200 277 L C 0.949 177.782 176.870 -0.062 0.000 1.064 277 L CA 1.509 56.343 54.840 -0.010 0.000 0.821 277 L CB 0.172 42.280 42.059 0.081 0.000 1.027 277 L HN 0.325 nan 8.230 nan 0.000 0.476 278 K N -1.029 119.310 120.400 -0.102 0.000 2.306 278 K HA 0.650 4.973 4.320 0.005 0.000 0.236 278 K C -0.932 175.521 176.600 -0.246 0.000 1.013 278 K CA -0.375 55.813 56.287 -0.166 0.000 0.857 278 K CB 2.048 34.423 32.500 -0.207 0.000 1.214 278 K HN 0.308 nan 8.250 nan 0.000 0.449 279 C N -1.603 117.503 119.300 -0.323 0.000 3.332 279 C HA 0.656 5.119 4.460 0.005 0.000 0.329 279 C C -1.671 173.020 174.990 -0.498 0.000 1.434 279 C CA -1.063 57.725 59.018 -0.383 0.000 1.314 279 C CB 0.073 27.707 27.740 -0.176 0.000 1.664 279 C HN 0.764 nan 8.230 nan 0.000 0.457 280 Y N 0.130 120.340 120.300 -0.150 0.000 2.524 280 Y HA 0.608 5.161 4.550 0.005 0.000 0.344 280 Y C 1.217 176.981 175.900 -0.226 0.000 1.012 280 Y CA -1.201 56.763 58.100 -0.227 0.000 1.068 280 Y CB 1.143 39.289 38.460 -0.524 0.000 1.249 280 Y HN 0.652 nan 8.280 nan 0.000 0.468 281 L N 1.184 122.449 121.223 0.070 0.000 2.127 281 L HA -0.243 4.100 4.340 0.005 0.000 0.211 281 L C 2.332 179.219 176.870 0.029 0.000 1.089 281 L CA 1.641 56.511 54.840 0.049 0.000 0.757 281 L CB -0.368 41.721 42.059 0.049 0.000 0.899 281 L HN 0.805 nan 8.230 nan 0.000 0.434 282 H N -0.876 118.254 119.070 0.100 0.000 2.551 282 H HA 0.153 4.712 4.556 0.005 0.000 0.266 282 H C 0.203 175.573 175.328 0.070 0.000 0.977 282 H CA -0.228 55.854 56.048 0.057 0.000 1.163 282 H CB -0.170 29.601 29.762 0.015 0.000 1.381 282 H HN 0.402 nan 8.280 nan 0.000 0.581 283 E N 2.600 122.720 120.200 -0.135 0.000 2.383 283 E HA 0.081 4.434 4.350 0.005 0.000 0.264 283 E C 0.338 176.949 176.600 0.019 0.000 1.050 283 E CA 0.021 56.406 56.400 -0.024 0.000 0.896 283 E CB 1.044 30.708 29.700 -0.060 0.000 0.982 283 E HN 0.422 nan 8.360 nan 0.000 0.424 284 T N -0.187 114.386 114.554 0.032 0.000 2.868 284 T HA 0.039 4.392 4.350 0.005 0.000 0.292 284 T C 1.040 175.750 174.700 0.017 0.000 1.028 284 T CA -0.762 61.354 62.100 0.028 0.000 1.059 284 T CB 0.761 69.644 68.868 0.024 0.000 0.991 284 T HN 0.364 nan 8.240 nan 0.000 0.531 285 L N 0.739 121.975 121.223 0.022 0.000 2.079 285 L HA -0.015 4.328 4.340 0.005 0.000 0.210 285 L C 2.681 179.546 176.870 -0.008 0.000 1.081 285 L CA 2.142 56.990 54.840 0.013 0.000 0.752 285 L CB -1.039 41.037 42.059 0.029 0.000 0.896 285 L HN 0.999 nan 8.230 nan 0.000 0.433 286 E N -1.307 118.888 120.200 -0.009 0.000 2.058 286 E HA -0.241 4.112 4.350 0.005 0.000 0.194 286 E C 1.870 178.460 176.600 -0.016 0.000 0.997 286 E CA 1.925 58.312 56.400 -0.021 0.000 0.801 286 E CB -0.169 29.520 29.700 -0.018 0.000 0.746 286 E HN 0.557 nan 8.360 nan 0.000 0.450 287 T N 1.653 116.204 114.554 -0.006 0.000 2.684 287 T HA -0.155 4.198 4.350 0.005 0.000 0.267 287 T C 1.866 176.557 174.700 -0.016 0.000 1.036 287 T CA 1.410 63.507 62.100 -0.005 0.000 1.148 287 T CB -0.116 68.757 68.868 0.007 0.000 0.863 287 T HN 0.172 nan 8.240 nan 0.000 0.436 288 I N 0.908 121.467 120.570 -0.018 0.000 2.179 288 I HA -0.076 4.097 4.170 0.005 0.000 0.242 288 I C 2.396 178.495 176.117 -0.031 0.000 1.088 288 I CA 1.165 62.449 61.300 -0.028 0.000 1.357 288 I CB -1.202 36.785 38.000 -0.022 0.000 1.051 288 I HN 0.285 nan 8.210 nan 0.000 0.409 289 I N 1.006 121.558 120.570 -0.030 0.000 2.163 289 I HA -0.336 3.837 4.170 0.005 0.000 0.243 289 I C 2.227 178.325 176.117 -0.032 0.000 1.085 289 I CA 1.302 62.580 61.300 -0.036 0.000 1.347 289 I CB -0.484 37.489 38.000 -0.045 0.000 1.044 289 I HN 0.277 nan 8.210 nan 0.000 0.408 290 N N 0.646 119.330 118.700 -0.027 0.000 2.149 290 N HA -0.213 4.530 4.740 0.005 0.000 0.188 290 N C 1.873 177.372 175.510 -0.018 0.000 1.019 290 N CA 1.175 54.213 53.050 -0.020 0.000 0.857 290 N CB -0.437 38.041 38.487 -0.015 0.000 0.997 290 N HN 0.352 nan 8.380 nan 0.000 0.426 291 R N 0.800 121.287 120.500 -0.022 0.000 2.066 291 R HA 0.030 4.373 4.340 0.005 0.000 0.232 291 R C 2.211 178.496 176.300 -0.024 0.000 1.131 291 R CA 0.739 56.825 56.100 -0.023 0.000 0.955 291 R CB -0.251 30.028 30.300 -0.035 0.000 0.851 291 R HN 0.135 nan 8.270 nan 0.000 0.432 292 L N 0.128 121.331 121.223 -0.032 0.000 2.013 292 L HA -0.219 4.124 4.340 0.005 0.000 0.212 292 L C 2.425 179.281 176.870 -0.023 0.000 1.073 292 L CA 1.298 56.118 54.840 -0.034 0.000 0.753 292 L CB -0.446 41.585 42.059 -0.046 0.000 0.890 292 L HN 0.109 nan 8.230 nan 0.000 0.432 293 V N -0.562 119.338 119.914 -0.024 0.000 2.453 293 V HA -0.248 3.875 4.120 0.005 0.000 0.247 293 V C 2.420 178.510 176.094 -0.006 0.000 1.048 293 V CA 1.559 63.848 62.300 -0.018 0.000 1.049 293 V CB -0.368 31.443 31.823 -0.020 0.000 0.672 293 V HN 0.459 nan 8.190 nan 0.000 0.457 294 E N 0.364 120.562 120.200 -0.003 0.000 2.086 294 E HA -0.271 4.082 4.350 0.005 0.000 0.200 294 E C 1.780 178.391 176.600 0.017 0.000 1.012 294 E CA 1.852 58.256 56.400 0.006 0.000 0.812 294 E CB -0.138 29.565 29.700 0.006 0.000 0.743 294 E HN 0.591 nan 8.360 nan 0.000 0.453 295 A N -0.324 122.511 122.820 0.025 0.000 2.508 295 A HA 0.147 4.470 4.320 0.005 0.000 0.257 295 A C -0.326 177.282 177.584 0.040 0.000 1.226 295 A CA 0.068 52.133 52.037 0.047 0.000 0.947 295 A CB 0.279 19.332 19.000 0.088 0.000 1.079 295 A HN 0.300 nan 8.150 nan 0.000 0.531 296 E N -0.228 119.985 120.200 0.022 0.000 2.271 296 E HA -0.156 4.197 4.350 0.005 0.000 0.223 296 E C -0.066 176.575 176.600 0.068 0.000 1.223 296 E CA 0.518 56.935 56.400 0.028 0.000 0.704 296 E CB -2.263 27.442 29.700 0.008 0.000 1.194 296 E HN 0.893 nan 8.360 nan 0.000 0.375 297 V N -2.981 116.967 119.914 0.057 0.000 2.732 297 V HA 0.371 4.494 4.120 0.005 0.000 0.310 297 V C 0.934 177.112 176.094 0.139 0.000 1.053 297 V CA -0.584 61.745 62.300 0.049 0.000 0.957 297 V CB 1.693 33.449 31.823 -0.112 0.000 1.018 297 V HN 0.337 nan 8.190 nan 0.000 0.452 298 H N 2.346 121.350 119.070 -0.111 0.000 2.551 298 H HA 0.279 4.838 4.556 0.006 0.000 0.271 298 H C 0.138 175.417 175.328 -0.081 0.000 0.984 298 H CA 0.151 56.147 56.048 -0.086 0.000 1.164 298 H CB 0.738 30.452 29.762 -0.081 0.000 1.437 298 H HN 0.824 nan 8.280 nan 0.000 0.550 299 Q N 0.682 120.490 119.800 0.012 0.000 2.578 299 Q HA 0.372 4.715 4.340 0.005 0.000 0.284 299 Q C -1.980 173.977 176.000 -0.072 0.000 0.960 299 Q CA -0.778 55.007 55.803 -0.030 0.000 0.809 299 Q CB 2.106 30.836 28.738 -0.014 0.000 1.462 299 Q HN 0.111 nan 8.270 nan 0.000 0.392 300 L N 0.371 121.553 121.223 -0.067 0.000 2.409 300 L HA 0.655 4.998 4.340 0.005 0.000 0.262 300 L C -0.516 176.314 176.870 -0.067 0.000 0.992 300 L CA -1.298 53.495 54.840 -0.078 0.000 0.817 300 L CB 2.497 44.506 42.059 -0.083 0.000 1.350 300 L HN 0.461 nan 8.230 nan 0.000 0.411 301 V N 2.521 122.398 119.914 -0.061 0.000 2.461 301 V HA 0.213 4.336 4.120 0.005 0.000 0.275 301 V C 0.177 176.236 176.094 -0.058 0.000 1.047 301 V CA -0.674 61.598 62.300 -0.047 0.000 0.955 301 V CB 1.427 33.237 31.823 -0.021 0.000 0.988 301 V HN 0.405 nan 8.190 nan 0.000 0.471 302 V N 6.605 126.504 119.914 -0.025 0.000 2.455 302 V HA 0.355 4.478 4.120 0.005 0.000 0.273 302 V C 0.274 176.399 176.094 0.052 0.000 1.045 302 V CA -0.103 62.212 62.300 0.025 0.000 0.976 302 V CB 1.062 32.985 31.823 0.166 0.000 0.993 302 V HN 0.772 nan 8.190 nan 0.000 0.475 303 V N 1.803 121.733 119.914 0.027 0.000 3.103 303 V HA 0.834 4.957 4.120 0.005 0.000 0.318 303 V C -0.303 175.930 176.094 0.231 0.000 1.114 303 V CA -0.877 61.479 62.300 0.092 0.000 1.020 303 V CB 2.108 33.955 31.823 0.041 0.000 1.085 303 V HN 0.787 nan 8.190 nan 0.000 0.446 304 D N 0.736 121.255 120.400 0.199 0.000 2.511 304 D HA 0.180 4.823 4.640 0.005 0.000 0.276 304 D C 1.123 177.559 176.300 0.227 0.000 1.220 304 D CA 0.162 54.284 54.000 0.202 0.000 1.077 304 D CB 0.237 41.109 40.800 0.119 0.000 1.126 304 D HN 0.734 nan 8.370 nan 0.000 0.583 305 E N -0.410 119.866 120.200 0.127 0.000 2.333 305 E HA -0.260 4.093 4.350 0.005 0.000 0.198 305 E C 0.427 177.086 176.600 0.099 0.000 1.007 305 E CA 0.978 57.431 56.400 0.088 0.000 0.845 305 E CB -0.470 29.245 29.700 0.024 0.000 0.766 305 E HN 0.423 nan 8.360 nan 0.000 0.507 306 N N 1.107 119.864 118.700 0.096 0.000 2.238 306 N HA -0.006 4.737 4.740 0.005 0.000 0.222 306 N C -0.655 174.906 175.510 0.085 0.000 1.133 306 N CA 0.140 53.236 53.050 0.077 0.000 0.854 306 N CB 0.110 38.630 38.487 0.055 0.000 1.041 306 N HN -0.022 nan 8.380 nan 0.000 0.510 307 D N -0.633 119.837 120.400 0.116 0.000 2.911 307 D HA -0.162 4.481 4.640 0.005 0.000 0.227 307 D C -0.684 175.658 176.300 0.070 0.000 1.164 307 D CA 0.479 54.539 54.000 0.100 0.000 0.782 307 D CB -1.385 39.473 40.800 0.096 0.000 1.094 307 D HN 0.069 nan 8.370 nan 0.000 0.425 308 V N 0.663 120.620 119.914 0.072 0.000 2.567 308 V HA 0.190 4.313 4.120 0.005 0.000 0.289 308 V C 1.112 177.243 176.094 0.061 0.000 1.049 308 V CA -0.775 61.557 62.300 0.055 0.000 0.969 308 V CB 2.051 33.904 31.823 0.050 0.000 0.995 308 V HN -0.061 nan 8.190 nan 0.000 0.471 309 V N 5.583 125.525 119.914 0.047 0.000 2.529 309 V HA 0.075 4.198 4.120 0.005 0.000 0.292 309 V C 1.055 177.193 176.094 0.072 0.000 1.028 309 V CA 0.364 62.693 62.300 0.049 0.000 1.074 309 V CB 0.429 32.270 31.823 0.031 0.000 0.958 309 V HN 0.898 nan 8.190 nan 0.000 0.481 310 K N 2.941 123.403 120.400 0.103 0.000 2.313 310 K HA 0.414 4.737 4.320 0.005 0.000 0.197 310 K C 0.791 177.522 176.600 0.219 0.000 1.061 310 K CA 0.665 57.051 56.287 0.165 0.000 0.980 310 K CB 0.906 33.528 32.500 0.204 0.000 0.888 310 K HN 0.881 nan 8.250 nan 0.000 0.502 311 G N 0.656 109.517 108.800 0.101 0.000 2.428 311 G HA2 0.436 4.399 3.960 0.005 0.000 0.304 311 G HA3 0.436 4.399 3.960 0.005 0.000 0.304 311 G C -2.117 172.677 174.900 -0.178 0.000 1.303 311 G CA -0.722 44.297 45.100 -0.136 0.000 0.825 311 G HN 0.044 nan 8.290 nan 0.000 0.484 312 I N -0.551 119.831 120.570 -0.312 0.000 2.722 312 I HA 0.703 4.876 4.170 0.005 0.000 0.295 312 I C -1.331 174.657 176.117 -0.214 0.000 1.161 312 I CA -1.045 60.146 61.300 -0.183 0.000 1.032 312 I CB 2.303 40.244 38.000 -0.099 0.000 1.244 312 I HN 0.402 nan 8.210 nan 0.000 0.421 313 V N 6.283 126.124 119.914 -0.121 0.000 2.444 313 V HA 0.577 4.700 4.120 0.005 0.000 0.294 313 V C -0.064 175.996 176.094 -0.056 0.000 1.022 313 V CA -0.309 61.941 62.300 -0.084 0.000 0.850 313 V CB 1.399 33.194 31.823 -0.046 0.000 0.992 313 V HN 0.832 nan 8.190 nan 0.000 0.426 314 S N 4.787 120.460 115.700 -0.046 0.000 2.726 314 S HA 0.648 5.121 4.470 0.005 0.000 0.308 314 S C 0.863 175.443 174.600 -0.033 0.000 1.115 314 S CA -0.883 57.301 58.200 -0.028 0.000 0.965 314 S CB 1.567 64.758 63.200 -0.014 0.000 1.145 314 S HN 0.422 nan 8.310 nan 0.000 0.532 315 L N 1.011 122.209 121.223 -0.042 0.000 2.079 315 L HA -0.094 4.249 4.340 0.005 0.000 0.210 315 L C 2.823 179.666 176.870 -0.044 0.000 1.081 315 L CA 1.383 56.183 54.840 -0.067 0.000 0.752 315 L CB -1.051 40.928 42.059 -0.134 0.000 0.896 315 L HN 0.736 nan 8.230 nan 0.000 0.433 316 S N -0.076 115.604 115.700 -0.032 0.000 2.374 316 S HA -0.207 4.266 4.470 0.005 0.000 0.227 316 S C 1.553 176.141 174.600 -0.019 0.000 1.037 316 S CA 1.628 59.814 58.200 -0.023 0.000 1.024 316 S CB -0.341 62.848 63.200 -0.018 0.000 0.861 316 S HN 0.485 nan 8.310 nan 0.000 0.456 317 D N 1.235 121.623 120.400 -0.020 0.000 2.117 317 D HA -0.041 4.602 4.640 0.005 0.000 0.198 317 D C 1.938 178.233 176.300 -0.008 0.000 0.982 317 D CA 0.778 54.770 54.000 -0.012 0.000 0.828 317 D CB -0.261 40.529 40.800 -0.018 0.000 0.967 317 D HN 0.299 nan 8.370 nan 0.000 0.464 318 I N 1.058 121.620 120.570 -0.014 0.000 2.226 318 I HA -0.196 3.977 4.170 0.005 0.000 0.245 318 I C 2.610 178.724 176.117 -0.005 0.000 1.100 318 I CA 0.691 61.985 61.300 -0.011 0.000 1.374 318 I CB -0.841 37.147 38.000 -0.020 0.000 1.057 318 I HN 0.047 nan 8.210 nan 0.000 0.413 319 L N 0.160 121.381 121.223 -0.004 0.000 2.042 319 L HA -0.254 4.089 4.340 0.005 0.000 0.210 319 L C 2.710 179.578 176.870 -0.003 0.000 1.076 319 L CA 1.444 56.288 54.840 0.008 0.000 0.749 319 L CB -0.638 41.419 42.059 -0.005 0.000 0.893 319 L HN 0.331 nan 8.230 nan 0.000 0.432 320 Q N -0.412 119.380 119.800 -0.014 0.000 2.135 320 Q HA -0.215 4.128 4.340 0.005 0.000 0.204 320 Q C 2.348 178.321 176.000 -0.045 0.000 0.981 320 Q CA 1.625 57.414 55.803 -0.023 0.000 0.856 320 Q CB -0.234 28.495 28.738 -0.014 0.000 0.902 320 Q HN 0.582 nan 8.270 nan 0.000 0.425 321 A N 0.547 123.343 122.820 -0.040 0.000 1.968 321 A HA -0.058 4.265 4.320 0.005 0.000 0.217 321 A C 1.913 179.423 177.584 -0.125 0.000 1.169 321 A CA 0.687 52.679 52.037 -0.075 0.000 0.638 321 A CB -0.317 18.669 19.000 -0.024 0.000 0.812 321 A HN 0.272 nan 8.150 nan 0.000 0.446 322 L N 0.163 121.358 121.223 -0.048 0.000 2.552 322 L HA -0.041 4.302 4.340 0.005 0.000 0.227 322 L C 1.748 178.634 176.870 0.026 0.000 1.146 322 L CA 0.648 55.493 54.840 0.009 0.000 0.858 322 L CB 0.080 42.227 42.059 0.146 0.000 0.969 322 L HN 0.422 nan 8.230 nan 0.000 0.451 323 V N -3.650 116.235 119.914 -0.047 0.000 3.444 323 V HA 0.559 4.682 4.120 0.005 0.000 0.308 323 V C 0.237 176.242 176.094 -0.148 0.000 1.371 323 V CA 0.361 62.626 62.300 -0.058 0.000 1.141 323 V CB -0.461 31.339 31.823 -0.039 0.000 1.037 323 V HN 0.100 nan 8.190 nan 0.000 0.433 324 L N 0.000 121.039 121.223 -0.307 0.000 2.949 324 L HA 0.000 4.343 4.340 0.005 0.000 0.249 324 L CA 0.000 nan 54.840 nan 0.000 0.813 324 L CB 0.000 nan 42.059 nan 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502