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 3l81_1_A DATA FIRST_RESID 185 DATA SEQUENCE NEVFLDVVER LSVLIASNGS LLKVDVQGEI RLKSFLPSGS EMRIGLTEEF DATA SEQUENCE SVGKSELRGY GPGIRVDEVS FHSSVNLDEF ESHRILRLQP PQGELTVMRY DATA SEQUENCE QLSDDLPSPL PFRLFPSVQW DRGSGRLQVY LKLRCDLLSK SQALNVRLHL DATA SEQUENCE PLPRGVVSLS QELSSPEQKA ELAEGALRWD LPRVQGGSQL SGLFQMDVPG DATA SEQUENCE PPGXXXXXXX XXXXXLGLGP ASLSFELPRH TCSGLQVRFL RLAFXXXXXX DATA SEQUENCE XPHKWVRHLS HSDAYVIRI 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 185 N HA 0.000 nan 4.740 nan 0.000 0.220 185 N C 0.000 175.624 175.510 0.191 0.000 1.280 185 N CA 0.000 53.127 53.050 0.129 0.000 0.885 185 N CB 0.000 38.579 38.487 0.153 0.000 1.341 186 E N 0.046 120.394 120.200 0.247 0.000 2.266 186 E HA 0.587 4.940 4.350 0.004 0.000 0.277 186 E C -0.784 175.916 176.600 0.167 0.000 1.018 186 E CA -0.462 56.087 56.400 0.248 0.000 0.840 186 E CB 1.483 31.359 29.700 0.294 0.000 1.082 186 E HN 0.229 nan 8.360 nan 0.000 0.395 187 V N 3.691 123.615 119.914 0.016 0.000 2.531 187 V HA 0.442 4.564 4.120 0.004 0.000 0.301 187 V C -1.151 174.863 176.094 -0.133 0.000 1.034 187 V CA -0.805 61.513 62.300 0.029 0.000 0.865 187 V CB 0.798 32.663 31.823 0.068 0.000 0.995 187 V HN 0.519 nan 8.190 nan 0.000 0.424 188 F N 5.118 125.171 119.950 0.171 0.000 2.467 188 F HA 0.735 5.265 4.527 0.006 0.000 0.336 188 F C -0.338 175.506 175.800 0.074 0.000 1.123 188 F CA -0.737 57.355 58.000 0.152 0.000 0.964 188 F CB 1.813 40.848 39.000 0.059 0.000 1.136 188 F HN 0.294 nan 8.300 nan 0.000 0.447 189 L N 4.271 125.620 121.223 0.210 0.000 2.376 189 L HA 0.534 4.876 4.340 0.004 0.000 0.275 189 L C -1.257 175.643 176.870 0.051 0.000 0.987 189 L CA -0.194 54.704 54.840 0.096 0.000 0.828 189 L CB 1.282 43.367 42.059 0.043 0.000 1.249 189 L HN 0.501 nan 8.230 nan 0.000 0.409 190 D N 4.410 124.823 120.400 0.022 0.000 2.502 190 D HA 0.362 5.004 4.640 0.004 0.000 0.249 190 D C -0.915 175.358 176.300 -0.045 0.000 1.092 190 D CA -0.244 53.745 54.000 -0.017 0.000 0.839 190 D CB 2.804 43.611 40.800 0.011 0.000 1.264 190 D HN 0.218 nan 8.370 nan 0.000 0.511 191 V N 2.854 122.702 119.914 -0.110 0.000 2.364 191 V HA 0.265 4.387 4.120 0.004 0.000 0.272 191 V C 0.251 176.380 176.094 0.058 0.000 1.036 191 V CA -0.511 61.785 62.300 -0.007 0.000 0.880 191 V CB 1.476 33.298 31.823 -0.001 0.000 0.991 191 V HN 0.261 nan 8.190 nan 0.000 0.460 192 V N 5.001 124.953 119.914 0.065 0.000 2.531 192 V HA 0.490 4.613 4.120 0.004 0.000 0.301 192 V C -0.277 175.857 176.094 0.067 0.000 1.034 192 V CA -0.670 61.681 62.300 0.086 0.000 0.865 192 V CB 1.931 33.783 31.823 0.049 0.000 0.995 192 V HN 0.898 nan 8.190 nan 0.000 0.424 193 E N 3.489 123.761 120.200 0.120 0.000 2.191 193 E HA 0.435 4.788 4.350 0.004 0.000 0.263 193 E C -0.685 175.876 176.600 -0.065 0.000 0.881 193 E CA -0.784 55.629 56.400 0.021 0.000 0.757 193 E CB 2.667 32.418 29.700 0.085 0.000 1.147 193 E HN 0.522 nan 8.360 nan 0.000 0.414 194 R N 3.848 124.224 120.500 -0.207 0.000 2.202 194 R HA 0.273 4.615 4.340 0.004 0.000 0.334 194 R C -1.077 175.072 176.300 -0.253 0.000 1.036 194 R CA -0.602 55.213 56.100 -0.475 0.000 0.878 194 R CB 0.439 30.517 30.300 -0.369 0.000 1.067 194 R HN 0.329 nan 8.270 nan 0.000 0.457 195 L N 3.281 124.365 121.223 -0.231 0.000 2.295 195 L HA 0.443 4.786 4.340 0.004 0.000 0.285 195 L C -1.174 175.662 176.870 -0.057 0.000 1.035 195 L CA 0.247 55.054 54.840 -0.054 0.000 0.806 195 L CB 2.052 44.173 42.059 0.102 0.000 1.214 195 L HN 0.591 nan 8.230 nan 0.000 0.426 196 S N 3.460 119.142 115.700 -0.031 0.000 2.521 196 S HA 0.852 5.324 4.470 0.004 0.000 0.295 196 S C -1.032 173.533 174.600 -0.059 0.000 1.098 196 S CA -0.593 57.583 58.200 -0.040 0.000 0.999 196 S CB 1.979 65.143 63.200 -0.060 0.000 1.034 196 S HN 0.473 nan 8.310 nan 0.000 0.483 197 V N 2.718 122.552 119.914 -0.133 0.000 3.007 197 V HA 0.639 4.762 4.120 0.004 0.000 0.311 197 V C -1.544 174.422 176.094 -0.213 0.000 1.120 197 V CA -0.767 61.390 62.300 -0.238 0.000 0.980 197 V CB 2.220 33.710 31.823 -0.555 0.000 1.033 197 V HN 0.728 nan 8.190 nan 0.000 0.429 198 L N 5.075 126.199 121.223 -0.165 0.000 2.372 198 L HA 0.696 5.039 4.340 0.004 0.000 0.274 198 L C -1.043 175.754 176.870 -0.122 0.000 0.988 198 L CA 0.189 54.954 54.840 -0.124 0.000 0.833 198 L CB 1.374 43.390 42.059 -0.072 0.000 1.236 198 L HN 0.542 nan 8.230 nan 0.000 0.410 199 I N 4.616 125.112 120.570 -0.124 0.000 2.404 199 I HA 0.665 4.838 4.170 0.004 0.000 0.293 199 I C 0.517 176.602 176.117 -0.053 0.000 0.992 199 I CA -0.747 60.497 61.300 -0.093 0.000 1.149 199 I CB 1.935 39.870 38.000 -0.109 0.000 1.315 199 I HN 0.804 nan 8.210 nan 0.000 0.446 200 A N 3.549 126.347 122.820 -0.037 0.000 2.346 200 A HA 0.260 4.582 4.320 0.004 0.000 0.252 200 A C 1.310 178.884 177.584 -0.016 0.000 1.089 200 A CA 0.101 52.125 52.037 -0.020 0.000 0.797 200 A CB 0.304 19.298 19.000 -0.011 0.000 1.047 200 A HN 0.884 nan 8.150 nan 0.000 0.494 201 S N 0.548 116.246 115.700 -0.004 0.000 2.440 201 S HA -0.191 4.281 4.470 0.004 0.000 0.238 201 S C 1.103 175.710 174.600 0.012 0.000 1.010 201 S CA 1.342 59.545 58.200 0.005 0.000 0.972 201 S CB -0.528 62.681 63.200 0.014 0.000 0.774 201 S HN 0.926 nan 8.310 nan 0.000 0.501 202 N N 1.239 119.947 118.700 0.013 0.000 2.383 202 N HA 0.204 4.947 4.740 0.004 0.000 0.192 202 N C 1.218 176.737 175.510 0.015 0.000 1.141 202 N CA 0.734 53.799 53.050 0.025 0.000 0.851 202 N CB -0.342 38.162 38.487 0.029 0.000 0.976 202 N HN 0.601 nan 8.380 nan 0.000 0.465 203 G N -0.761 108.031 108.800 -0.014 0.000 2.195 203 G HA2 -0.273 3.689 3.960 0.004 0.000 0.246 203 G HA3 -0.273 3.689 3.960 0.004 0.000 0.246 203 G C -0.142 174.747 174.900 -0.017 0.000 0.984 203 G CA 0.223 45.303 45.100 -0.033 0.000 0.633 203 G HN 0.429 nan 8.290 nan 0.000 0.525 204 S N 0.469 116.166 115.700 -0.006 0.000 2.549 204 S HA 0.403 4.876 4.470 0.004 0.000 0.286 204 S C 0.347 174.936 174.600 -0.018 0.000 1.314 204 S CA -0.170 58.028 58.200 -0.004 0.000 1.062 204 S CB 1.448 64.649 63.200 0.002 0.000 0.865 204 S HN 0.844 nan 8.310 nan 0.000 0.498 205 L N 5.241 126.455 121.223 -0.015 0.000 2.369 205 L HA 0.231 4.573 4.340 0.004 0.000 0.279 205 L C 0.558 177.414 176.870 -0.023 0.000 1.108 205 L CA 0.497 55.320 54.840 -0.029 0.000 0.852 205 L CB -0.140 41.907 42.059 -0.019 0.000 1.169 205 L HN 0.738 nan 8.230 nan 0.000 0.452 206 L N 3.631 124.833 121.223 -0.034 0.000 2.145 206 L HA 0.184 4.527 4.340 0.004 0.000 0.201 206 L C 0.583 177.438 176.870 -0.025 0.000 1.075 206 L CA 0.630 55.455 54.840 -0.025 0.000 0.773 206 L CB -0.206 41.836 42.059 -0.027 0.000 0.936 206 L HN 0.543 nan 8.230 nan 0.000 0.451 207 K N -0.472 119.904 120.400 -0.040 0.000 2.498 207 K HA 0.580 4.902 4.320 0.004 0.000 0.254 207 K C -1.604 174.968 176.600 -0.047 0.000 0.933 207 K CA -0.379 55.886 56.287 -0.035 0.000 0.806 207 K CB 3.529 36.006 32.500 -0.039 0.000 1.301 207 K HN -0.269 nan 8.250 nan 0.000 0.432 208 V N 1.594 121.493 119.914 -0.026 0.000 2.760 208 V HA 0.503 4.626 4.120 0.004 0.000 0.309 208 V C -1.973 174.116 176.094 -0.009 0.000 1.077 208 V CA -0.329 61.959 62.300 -0.019 0.000 0.910 208 V CB 2.025 33.851 31.823 0.004 0.000 1.008 208 V HN 0.879 nan 8.190 nan 0.000 0.424 209 D N 3.982 124.374 120.400 -0.012 0.000 2.879 209 D HA 0.656 5.298 4.640 0.004 0.000 0.236 209 D C -1.599 174.693 176.300 -0.013 0.000 1.171 209 D CA -0.219 53.772 54.000 -0.015 0.000 0.868 209 D CB 2.450 43.231 40.800 -0.032 0.000 1.598 209 D HN 0.431 nan 8.370 nan 0.000 0.497 210 V N 3.981 123.890 119.914 -0.008 0.000 2.483 210 V HA 0.424 4.547 4.120 0.004 0.000 0.297 210 V C -0.697 175.353 176.094 -0.075 0.000 1.027 210 V CA -0.782 61.506 62.300 -0.019 0.000 0.855 210 V CB 1.636 33.486 31.823 0.044 0.000 0.995 210 V HN 0.528 nan 8.190 nan 0.000 0.424 211 Q N 3.275 122.994 119.800 -0.135 0.000 2.372 211 Q HA 0.580 4.923 4.340 0.004 0.000 0.259 211 Q C 0.152 175.955 176.000 -0.329 0.000 0.993 211 Q CA -0.076 55.604 55.803 -0.205 0.000 0.854 211 Q CB 2.222 30.869 28.738 -0.152 0.000 1.231 211 Q HN 0.924 nan 8.270 nan 0.000 0.462 212 G N 1.776 110.172 108.800 -0.674 0.000 2.453 212 G HA2 0.708 4.671 3.960 0.004 0.000 0.323 212 G HA3 0.708 4.671 3.960 0.004 0.000 0.323 212 G C -0.710 173.698 174.900 -0.820 0.000 1.198 212 G CA -0.351 44.139 45.100 -1.017 0.000 0.959 212 G HN 0.451 nan 8.290 nan 0.000 0.482 213 E N -0.181 119.780 120.200 -0.397 0.000 2.383 213 E HA 0.390 4.742 4.350 0.004 0.000 0.275 213 E C -1.160 175.446 176.600 0.011 0.000 0.918 213 E CA -0.664 55.647 56.400 -0.148 0.000 0.764 213 E CB 2.974 32.615 29.700 -0.099 0.000 1.252 213 E HN 0.321 nan 8.360 nan 0.000 0.449 214 I N 2.243 122.847 120.570 0.057 0.000 2.382 214 I HA 0.401 4.574 4.170 0.004 0.000 0.286 214 I C -0.378 175.752 176.117 0.021 0.000 1.002 214 I CA -0.543 60.791 61.300 0.057 0.000 1.135 214 I CB 1.231 39.283 38.000 0.086 0.000 1.288 214 I HN 0.208 nan 8.210 nan 0.000 0.448 215 R N 5.385 125.888 120.500 0.005 0.000 2.562 215 R HA 0.702 5.044 4.340 0.004 0.000 0.298 215 R C -1.299 175.002 176.300 0.002 0.000 0.961 215 R CA -0.930 55.165 56.100 -0.010 0.000 0.881 215 R CB 2.567 32.854 30.300 -0.020 0.000 1.159 215 R HN 0.370 nan 8.270 nan 0.000 0.450 216 L N 1.774 122.988 121.223 -0.014 0.000 2.342 216 L HA 0.527 4.870 4.340 0.004 0.000 0.271 216 L C -1.131 175.727 176.870 -0.020 0.000 1.008 216 L CA -0.372 54.469 54.840 0.001 0.000 0.818 216 L CB 1.631 43.675 42.059 -0.024 0.000 1.296 216 L HN 0.548 nan 8.230 nan 0.000 0.427 217 K N 2.792 123.216 120.400 0.040 0.000 2.507 217 K HA 0.783 5.106 4.320 0.004 0.000 0.252 217 K C -1.563 175.038 176.600 0.001 0.000 0.943 217 K CA -0.234 56.037 56.287 -0.026 0.000 0.808 217 K CB 1.337 33.848 32.500 0.019 0.000 1.142 217 K HN 0.855 nan 8.250 nan 0.000 0.426 218 S N 2.308 117.829 115.700 -0.300 0.000 2.565 218 S HA 0.602 5.075 4.470 0.004 0.000 0.269 218 S C -1.218 173.045 174.600 -0.561 0.000 1.153 218 S CA -0.833 57.249 58.200 -0.197 0.000 0.835 218 S CB 0.690 63.871 63.200 -0.032 0.000 1.122 218 S HN 0.397 nan 8.310 nan 0.000 0.462 219 F N 1.168 121.190 119.950 0.120 0.000 2.646 219 F HA 0.448 4.977 4.527 0.003 0.000 0.336 219 F C -0.360 175.500 175.800 0.101 0.000 1.437 219 F CA -0.568 57.488 58.000 0.094 0.000 1.142 219 F CB 0.668 39.718 39.000 0.084 0.000 1.530 219 F HN 0.352 nan 8.300 nan 0.000 0.591 220 L N 2.011 123.355 121.223 0.201 0.000 2.421 220 L HA 0.541 4.883 4.340 0.004 0.000 0.263 220 L C -1.956 175.028 176.870 0.189 0.000 1.122 220 L CA -2.007 52.967 54.840 0.223 0.000 0.804 220 L CB 0.597 42.798 42.059 0.237 0.000 1.150 220 L HN 0.077 nan 8.230 nan 0.000 0.457 221 P HA 0.022 nan 4.420 nan 0.000 0.270 221 P C -0.358 177.027 177.300 0.141 0.000 1.223 221 P CA -0.285 62.896 63.100 0.135 0.000 0.785 221 P CB 0.523 32.284 31.700 0.102 0.000 0.923 222 S N 0.066 115.827 115.700 0.102 0.000 2.559 222 S HA 0.298 4.771 4.470 0.004 0.000 0.282 222 S C 1.561 176.217 174.600 0.093 0.000 1.336 222 S CA 1.319 59.570 58.200 0.084 0.000 1.037 222 S CB -0.859 62.379 63.200 0.063 0.000 0.853 222 S HN 0.869 nan 8.310 nan 0.000 0.523 223 G N 2.582 111.425 108.800 0.072 0.000 2.299 223 G HA2 -0.254 3.708 3.960 0.004 0.000 0.237 223 G HA3 -0.254 3.708 3.960 0.004 0.000 0.237 223 G C 0.298 175.230 174.900 0.053 0.000 1.027 223 G CA 0.223 45.361 45.100 0.064 0.000 0.619 223 G HN 0.928 nan 8.290 nan 0.000 0.513 224 S N 1.074 116.820 115.700 0.076 0.000 2.546 224 S HA 0.426 4.898 4.470 0.004 0.000 0.290 224 S C 0.105 174.688 174.600 -0.030 0.000 1.290 224 S CA 0.643 58.859 58.200 0.027 0.000 1.069 224 S CB 1.486 64.744 63.200 0.098 0.000 0.846 224 S HN 0.583 nan 8.310 nan 0.000 0.495 225 E N 1.871 122.015 120.200 -0.094 0.000 2.222 225 E HA 0.527 4.880 4.350 0.004 0.000 0.267 225 E C -0.883 175.656 176.600 -0.103 0.000 0.884 225 E CA -0.449 55.907 56.400 -0.073 0.000 0.764 225 E CB 1.246 30.915 29.700 -0.051 0.000 1.169 225 E HN 0.610 nan 8.360 nan 0.000 0.413 226 M N 3.870 123.437 119.600 -0.054 0.000 2.383 226 M HA 0.521 5.004 4.480 0.004 0.000 0.325 226 M C -1.340 174.965 176.300 0.010 0.000 1.092 226 M CA -0.542 54.736 55.300 -0.037 0.000 0.961 226 M CB 1.247 33.833 32.600 -0.024 0.000 1.672 226 M HN 0.425 nan 8.290 nan 0.000 0.438 227 R N 4.914 125.450 120.500 0.059 0.000 2.437 227 R HA 0.664 5.007 4.340 0.004 0.000 0.310 227 R C -1.427 174.931 176.300 0.096 0.000 0.955 227 R CA -0.540 55.634 56.100 0.124 0.000 0.851 227 R CB 1.913 32.350 30.300 0.229 0.000 1.161 227 R HN 0.720 nan 8.270 nan 0.000 0.446 228 I N 1.549 122.085 120.570 -0.057 0.000 2.406 228 I HA 0.373 4.545 4.170 0.004 0.000 0.290 228 I C 0.449 176.253 176.117 -0.521 0.000 0.999 228 I CA -0.655 60.494 61.300 -0.252 0.000 1.124 228 I CB 2.205 40.151 38.000 -0.090 0.000 1.289 228 I HN 0.643 nan 8.210 nan 0.000 0.441 229 G N 6.971 115.035 108.800 -1.226 0.000 2.372 229 G HA2 0.701 4.664 3.960 0.004 0.000 0.323 229 G HA3 0.701 4.664 3.960 0.004 0.000 0.323 229 G C -0.615 174.050 174.900 -0.392 0.000 1.152 229 G CA -0.435 44.078 45.100 -0.979 0.000 0.906 229 G HN 0.402 nan 8.290 nan 0.000 0.460 230 L N 0.720 121.895 121.223 -0.081 0.000 2.376 230 L HA 0.435 4.777 4.340 0.004 0.000 0.267 230 L C 0.885 177.803 176.870 0.080 0.000 1.035 230 L CA -0.997 53.859 54.840 0.027 0.000 0.800 230 L CB 1.078 43.241 42.059 0.173 0.000 1.290 230 L HN 0.369 nan 8.230 nan 0.000 0.462 231 T N 0.746 115.335 114.554 0.059 0.000 2.718 231 T HA -0.098 4.254 4.350 0.004 0.000 0.265 231 T C 1.159 175.974 174.700 0.191 0.000 1.014 231 T CA 0.454 62.612 62.100 0.096 0.000 1.172 231 T CB 0.054 68.945 68.868 0.040 0.000 1.007 231 T HN 0.581 nan 8.240 nan 0.000 0.500 232 E N 2.501 122.768 120.200 0.111 0.000 2.106 232 E HA -0.190 4.162 4.350 0.004 0.000 0.192 232 E C 2.126 178.745 176.600 0.031 0.000 0.984 232 E CA 1.021 57.464 56.400 0.072 0.000 0.806 232 E CB 0.009 29.748 29.700 0.065 0.000 0.750 232 E HN 0.837 nan 8.360 nan 0.000 0.458 233 E N 0.874 121.110 120.200 0.060 0.000 2.113 233 E HA -0.228 4.125 4.350 0.004 0.000 0.210 233 E C 0.615 177.224 176.600 0.014 0.000 1.040 233 E CA 1.285 57.713 56.400 0.046 0.000 0.847 233 E CB -0.365 29.387 29.700 0.086 0.000 0.755 233 E HN 0.209 nan 8.360 nan 0.000 0.459 234 F N 1.179 121.083 119.950 -0.077 0.000 2.471 234 F HA 0.277 4.808 4.527 0.006 0.000 0.353 234 F C -0.150 175.613 175.800 -0.062 0.000 1.113 234 F CA -0.579 57.383 58.000 -0.064 0.000 1.262 234 F CB 0.712 39.672 39.000 -0.068 0.000 1.146 234 F HN -0.104 nan 8.300 nan 0.000 0.578 235 S N 2.991 118.700 115.700 0.016 0.000 2.651 235 S HA 0.827 5.299 4.470 0.004 0.000 0.291 235 S C -0.940 173.680 174.600 0.034 0.000 1.141 235 S CA -0.842 57.311 58.200 -0.079 0.000 1.027 235 S CB 1.800 64.996 63.200 -0.008 0.000 1.043 235 S HN 0.750 nan 8.310 nan 0.000 0.530 236 V N 1.539 121.446 119.914 -0.011 0.000 2.531 236 V HA 0.803 4.925 4.120 0.004 0.000 0.301 236 V C 0.782 176.890 176.094 0.023 0.000 1.034 236 V CA 0.559 62.900 62.300 0.069 0.000 0.865 236 V CB 0.533 32.422 31.823 0.110 0.000 0.995 236 V HN 1.633 nan 8.190 nan 0.000 0.424 237 G N 4.909 113.709 108.800 -0.001 0.000 2.681 237 G HA2 -0.159 3.804 3.960 0.004 0.000 0.220 237 G HA3 -0.159 3.804 3.960 0.004 0.000 0.220 237 G C -0.560 174.258 174.900 -0.138 0.000 1.353 237 G CA -0.421 44.645 45.100 -0.056 0.000 0.872 237 G HN 0.704 nan 8.290 nan 0.000 0.557 238 K N 0.370 120.683 120.400 -0.144 0.000 2.592 238 K HA 0.500 4.823 4.320 0.004 0.000 0.212 238 K C 0.155 176.765 176.600 0.017 0.000 1.013 238 K CA -0.101 56.084 56.287 -0.170 0.000 1.034 238 K CB 1.481 33.800 32.500 -0.302 0.000 1.292 238 K HN 0.673 nan 8.250 nan 0.000 0.521 239 S N 1.891 117.629 115.700 0.063 0.000 2.525 239 S HA -0.013 4.460 4.470 0.004 0.000 0.285 239 S C 1.052 175.700 174.600 0.080 0.000 1.283 239 S CA -0.012 58.224 58.200 0.059 0.000 1.072 239 S CB 0.445 63.677 63.200 0.053 0.000 0.867 239 S HN 0.519 nan 8.310 nan 0.000 0.492 240 E N 3.624 123.857 120.200 0.054 0.000 2.150 240 E HA -0.101 4.252 4.350 0.004 0.000 0.193 240 E C 1.652 178.277 176.600 0.041 0.000 0.985 240 E CA 0.737 57.168 56.400 0.052 0.000 0.814 240 E CB -0.020 29.701 29.700 0.036 0.000 0.752 240 E HN 0.691 nan 8.360 nan 0.000 0.466 241 L N 0.331 121.574 121.223 0.032 0.000 2.068 241 L HA -0.078 4.264 4.340 0.004 0.000 0.204 241 L C 2.178 179.062 176.870 0.024 0.000 1.076 241 L CA 1.163 56.016 54.840 0.022 0.000 0.753 241 L CB 0.056 42.124 42.059 0.014 0.000 0.910 241 L HN 0.012 nan 8.230 nan 0.000 0.439 242 R N -0.635 119.884 120.500 0.032 0.000 2.280 242 R HA 0.188 4.530 4.340 0.004 0.000 0.195 242 R C 0.835 177.163 176.300 0.045 0.000 0.935 242 R CA 0.445 56.563 56.100 0.030 0.000 1.033 242 R CB 0.288 30.603 30.300 0.025 0.000 0.964 242 R HN 0.475 nan 8.270 nan 0.000 0.489 243 G N 1.228 110.076 108.800 0.080 0.000 2.752 243 G HA2 -0.308 3.655 3.960 0.004 0.000 0.234 243 G HA3 -0.308 3.655 3.960 0.004 0.000 0.234 243 G C -0.860 174.157 174.900 0.195 0.000 1.367 243 G CA 0.009 45.175 45.100 0.109 0.000 0.879 243 G HN 0.389 nan 8.290 nan 0.000 0.563 244 Y N -1.998 118.308 120.300 0.009 0.000 2.470 244 Y HA 0.806 5.359 4.550 0.004 0.000 0.341 244 Y C 0.394 176.302 175.900 0.013 0.000 1.021 244 Y CA -0.390 57.717 58.100 0.012 0.000 1.025 244 Y CB 1.183 39.654 38.460 0.019 0.000 1.266 244 Y HN 1.457 nan 8.280 nan 0.000 0.448 245 G N 1.509 110.356 108.800 0.078 0.000 3.243 245 G HA2 0.741 4.704 3.960 0.004 0.000 0.248 245 G HA3 0.741 4.704 3.960 0.004 0.000 0.248 245 G C -2.915 172.012 174.900 0.046 0.000 1.267 245 G CA -1.683 43.416 45.100 -0.001 0.000 0.906 245 G HN 0.616 nan 8.290 nan 0.000 0.592 246 P HA 0.650 nan 4.420 nan 0.000 0.281 246 P C 0.013 177.340 177.300 0.045 0.000 1.249 246 P CA 0.174 63.296 63.100 0.037 0.000 0.810 246 P CB 1.573 33.284 31.700 0.018 0.000 1.008 247 G N 0.823 109.653 108.800 0.050 0.000 2.361 247 G HA2 0.175 4.137 3.960 0.004 0.000 0.331 247 G HA3 0.175 4.137 3.960 0.004 0.000 0.331 247 G C -1.621 173.317 174.900 0.063 0.000 1.324 247 G CA -0.911 44.220 45.100 0.051 0.000 0.984 247 G HN 0.425 nan 8.290 nan 0.000 0.586 248 I N 1.232 121.842 120.570 0.068 0.000 2.371 248 I HA 0.600 4.773 4.170 0.004 0.000 0.290 248 I C 0.872 177.069 176.117 0.133 0.000 1.028 248 I CA -0.167 61.175 61.300 0.071 0.000 1.345 248 I CB 0.652 38.679 38.000 0.044 0.000 1.407 248 I HN 0.847 nan 8.210 nan 0.000 0.501 249 R N 5.076 125.645 120.500 0.115 0.000 2.710 249 R HA 0.861 5.203 4.340 0.004 0.000 0.270 249 R C -1.592 174.779 176.300 0.119 0.000 1.021 249 R CA -0.920 55.278 56.100 0.163 0.000 0.889 249 R CB 1.908 32.283 30.300 0.125 0.000 1.243 249 R HN 0.277 nan 8.270 nan 0.000 0.464 250 V N -1.628 118.379 119.914 0.155 0.000 3.001 250 V HA 0.467 4.590 4.120 0.004 0.000 0.314 250 V C -0.294 175.847 176.094 0.078 0.000 1.099 250 V CA -0.790 61.580 62.300 0.116 0.000 0.989 250 V CB 2.272 34.175 31.823 0.133 0.000 1.040 250 V HN 0.849 nan 8.190 nan 0.000 0.434 251 D N 1.215 121.643 120.400 0.046 0.000 2.249 251 D HA 0.094 4.737 4.640 0.004 0.000 0.205 251 D C 0.584 176.891 176.300 0.012 0.000 0.962 251 D CA 1.613 55.604 54.000 -0.016 0.000 0.860 251 D CB 0.505 41.283 40.800 -0.037 0.000 0.955 251 D HN 0.965 nan 8.370 nan 0.000 0.505 252 E N -1.136 119.097 120.200 0.054 0.000 2.407 252 E HA 0.533 4.886 4.350 0.004 0.000 0.279 252 E C -1.516 175.126 176.600 0.070 0.000 1.012 252 E CA -0.938 55.491 56.400 0.048 0.000 0.800 252 E CB 2.409 32.117 29.700 0.013 0.000 1.276 252 E HN -0.180 nan 8.360 nan 0.000 0.452 253 V N 0.788 120.712 119.914 0.017 0.000 3.049 253 V HA 0.818 4.941 4.120 0.004 0.000 0.309 253 V C -1.586 174.343 176.094 -0.274 0.000 1.148 253 V CA 0.144 62.381 62.300 -0.105 0.000 0.990 253 V CB 2.295 34.066 31.823 -0.087 0.000 1.039 253 V HN 1.020 nan 8.190 nan 0.000 0.430 254 S N 4.027 119.418 115.700 -0.515 0.000 2.579 254 S HA 0.859 5.332 4.470 0.004 0.000 0.272 254 S C -1.398 172.770 174.600 -0.720 0.000 1.141 254 S CA -0.625 57.300 58.200 -0.458 0.000 0.843 254 S CB 1.835 64.928 63.200 -0.177 0.000 1.122 254 S HN 0.591 nan 8.310 nan 0.000 0.468 255 F N 0.552 120.478 119.950 -0.040 0.000 2.588 255 F HA 0.469 5.000 4.527 0.005 0.000 0.314 255 F C 0.539 176.337 175.800 -0.003 0.000 1.069 255 F CA -0.906 57.077 58.000 -0.029 0.000 0.931 255 F CB 1.391 40.336 39.000 -0.091 0.000 1.260 255 F HN 0.783 nan 8.300 nan 0.000 0.465 256 H N 0.995 120.158 119.070 0.156 0.000 2.897 256 H HA 0.001 4.560 4.556 0.004 0.000 0.347 256 H C 1.169 176.541 175.328 0.073 0.000 1.068 256 H CA 0.961 57.056 56.048 0.078 0.000 1.426 256 H CB 1.565 31.358 29.762 0.053 0.000 1.410 256 H HN 0.815 nan 8.280 nan 0.000 0.597 257 S N 2.011 117.394 115.700 -0.529 0.000 2.440 257 S HA -0.208 4.264 4.470 0.004 0.000 0.238 257 S C 1.981 176.547 174.600 -0.056 0.000 1.010 257 S CA 1.175 59.228 58.200 -0.245 0.000 0.972 257 S CB -0.331 62.695 63.200 -0.290 0.000 0.774 257 S HN 0.639 nan 8.310 nan 0.000 0.501 258 S N 0.370 116.153 115.700 0.138 0.000 2.562 258 S HA 0.212 4.685 4.470 0.004 0.000 0.221 258 S C 0.465 175.136 174.600 0.118 0.000 0.975 258 S CA -0.287 58.026 58.200 0.188 0.000 0.918 258 S CB -0.507 62.866 63.200 0.288 0.000 0.772 258 S HN 0.301 nan 8.310 nan 0.000 0.531 259 V N 3.749 123.730 119.914 0.111 0.000 2.488 259 V HA 0.234 4.357 4.120 0.004 0.000 0.277 259 V C 0.420 176.478 176.094 -0.060 0.000 1.046 259 V CA -0.725 61.591 62.300 0.028 0.000 0.986 259 V CB 0.755 32.606 31.823 0.047 0.000 0.989 259 V HN 0.516 nan 8.190 nan 0.000 0.475 260 N N 4.599 123.263 118.700 -0.059 0.000 2.444 260 N HA 0.281 5.023 4.740 0.004 0.000 0.271 260 N C 0.030 175.464 175.510 -0.127 0.000 1.069 260 N CA -0.380 52.624 53.050 -0.077 0.000 0.965 260 N CB 1.396 39.865 38.487 -0.031 0.000 1.092 260 N HN 0.642 nan 8.380 nan 0.000 0.476 261 L N 2.549 123.674 121.223 -0.164 0.000 2.818 261 L HA 0.179 4.522 4.340 0.004 0.000 0.243 261 L C 0.864 177.718 176.870 -0.027 0.000 1.185 261 L CA -0.315 54.414 54.840 -0.185 0.000 0.988 261 L CB 0.191 42.025 42.059 -0.375 0.000 1.292 261 L HN 0.426 nan 8.230 nan 0.000 0.519 262 D N 1.082 121.477 120.400 -0.009 0.000 2.190 262 D HA -0.167 4.475 4.640 0.004 0.000 0.200 262 D C 1.466 177.802 176.300 0.058 0.000 0.992 262 D CA 1.302 55.315 54.000 0.022 0.000 0.854 262 D CB 0.276 41.087 40.800 0.020 0.000 0.936 262 D HN 0.307 nan 8.370 nan 0.000 0.462 263 E N -0.973 119.283 120.200 0.094 0.000 2.501 263 E HA 0.042 4.395 4.350 0.004 0.000 0.200 263 E C 1.167 177.854 176.600 0.146 0.000 1.016 263 E CA -0.321 56.169 56.400 0.149 0.000 0.921 263 E CB -0.061 29.757 29.700 0.196 0.000 1.034 263 E HN 0.267 nan 8.360 nan 0.000 0.468 264 F N 2.231 122.151 119.950 -0.050 0.000 2.163 264 F HA -0.083 4.446 4.527 0.004 0.000 0.297 264 F C 2.238 177.979 175.800 -0.098 0.000 1.094 264 F CA 1.397 59.352 58.000 -0.075 0.000 1.290 264 F CB 0.397 39.303 39.000 -0.157 0.000 1.017 264 F HN -0.060 nan 8.300 nan 0.000 0.483 265 E N -0.160 119.966 120.200 -0.123 0.000 2.106 265 E HA -0.118 4.235 4.350 0.004 0.000 0.192 265 E C 2.211 178.613 176.600 -0.329 0.000 0.984 265 E CA 1.654 57.901 56.400 -0.255 0.000 0.806 265 E CB -0.289 29.349 29.700 -0.103 0.000 0.750 265 E HN 0.303 nan 8.360 nan 0.000 0.458 266 S N -1.037 114.469 115.700 -0.325 0.000 2.425 266 S HA 0.014 4.487 4.470 0.004 0.000 0.225 266 S C 0.874 175.043 174.600 -0.719 0.000 1.024 266 S CA 0.642 58.510 58.200 -0.553 0.000 0.951 266 S CB -0.000 62.770 63.200 -0.715 0.000 0.796 266 S HN 0.384 nan 8.310 nan 0.000 0.498 267 H N -0.476 118.529 119.070 -0.108 0.000 3.398 267 H HA 0.341 4.899 4.556 0.004 0.000 0.260 267 H C -0.129 175.155 175.328 -0.074 0.000 1.189 267 H CA -0.127 55.888 56.048 -0.055 0.000 1.145 267 H CB 0.583 30.359 29.762 0.023 0.000 1.599 267 H HN 0.030 nan 8.280 nan 0.000 0.615 268 R N 0.483 120.887 120.500 -0.160 0.000 3.525 268 R HA -0.135 4.208 4.340 0.004 0.000 0.276 268 R C -0.381 175.995 176.300 0.127 0.000 1.116 268 R CA 0.330 56.324 56.100 -0.177 0.000 0.745 268 R CB -2.855 27.389 30.300 -0.093 0.000 1.185 268 R HN 0.394 nan 8.270 nan 0.000 0.454 269 I N 1.031 121.710 120.570 0.183 0.000 2.412 269 I HA 0.374 4.546 4.170 0.004 0.000 0.296 269 I C 0.827 177.059 176.117 0.192 0.000 0.987 269 I CA -0.826 60.568 61.300 0.157 0.000 1.180 269 I CB 1.380 39.500 38.000 0.200 0.000 1.340 269 I HN -0.092 nan 8.210 nan 0.000 0.455 270 L N 5.861 127.150 121.223 0.111 0.000 2.334 270 L HA 0.645 4.987 4.340 0.004 0.000 0.273 270 L C -0.254 176.637 176.870 0.035 0.000 1.013 270 L CA -0.772 54.099 54.840 0.052 0.000 0.816 270 L CB 1.839 43.931 42.059 0.055 0.000 1.278 270 L HN 0.552 nan 8.230 nan 0.000 0.431 271 R N 3.242 123.748 120.500 0.011 0.000 2.628 271 R HA 0.860 5.202 4.340 0.004 0.000 0.288 271 R C -1.654 174.650 176.300 0.006 0.000 0.980 271 R CA -0.541 55.568 56.100 0.016 0.000 0.891 271 R CB 2.044 32.355 30.300 0.018 0.000 1.188 271 R HN 0.690 nan 8.270 nan 0.000 0.450 272 L N -0.444 120.784 121.223 0.008 0.000 2.622 272 L HA 0.498 4.840 4.340 0.004 0.000 0.258 272 L C -1.670 175.201 176.870 0.000 0.000 0.996 272 L CA -1.093 53.752 54.840 0.010 0.000 0.858 272 L CB 2.477 44.546 42.059 0.017 0.000 1.449 272 L HN 0.517 nan 8.230 nan 0.000 0.411 273 Q N 2.652 122.455 119.800 0.005 0.000 2.425 273 Q HA 0.459 4.801 4.340 0.004 0.000 0.254 273 Q C -2.428 173.570 176.000 -0.005 0.000 1.032 273 Q CA -1.777 54.027 55.803 0.002 0.000 0.798 273 Q CB 1.726 30.471 28.738 0.011 0.000 1.210 273 Q HN 0.479 nan 8.270 nan 0.000 0.491 274 P HA 0.230 nan 4.420 nan 0.000 0.274 274 P C -2.385 174.889 177.300 -0.043 0.000 1.237 274 P CA -1.034 62.037 63.100 -0.048 0.000 0.793 274 P CB 0.264 31.930 31.700 -0.056 0.000 0.977 275 P HA 0.178 nan 4.420 nan 0.000 0.293 275 P C -0.592 176.655 177.300 -0.089 0.000 1.304 275 P CA -0.308 62.760 63.100 -0.053 0.000 0.767 275 P CB 0.536 32.200 31.700 -0.061 0.000 1.247 276 Q N -0.219 119.550 119.800 -0.052 0.000 2.294 276 Q HA 0.487 4.829 4.340 0.004 0.000 0.257 276 Q C 0.883 176.741 176.000 -0.237 0.000 0.955 276 Q CA 0.418 56.170 55.803 -0.084 0.000 0.936 276 Q CB 0.474 29.312 28.738 0.166 0.000 1.188 276 Q HN 0.914 nan 8.270 nan 0.000 0.420 277 G N 3.426 111.746 108.800 -0.801 0.000 2.443 277 G HA2 -0.180 3.783 3.960 0.004 0.000 0.209 277 G HA3 -0.180 3.783 3.960 0.004 0.000 0.209 277 G C -1.004 173.681 174.900 -0.359 0.000 1.176 277 G CA -0.804 43.945 45.100 -0.585 0.000 1.074 277 G HN 0.522 nan 8.290 nan 0.000 0.577 278 E N -0.253 119.844 120.200 -0.172 0.000 2.266 278 E HA 0.618 4.971 4.350 0.004 0.000 0.277 278 E C -0.651 175.874 176.600 -0.126 0.000 1.018 278 E CA -0.455 55.868 56.400 -0.127 0.000 0.840 278 E CB 2.093 31.745 29.700 -0.079 0.000 1.082 278 E HN 0.647 nan 8.360 nan 0.000 0.395 279 L N 1.522 122.669 121.223 -0.128 0.000 2.482 279 L HA 0.316 4.659 4.340 0.004 0.000 0.263 279 L C -1.054 175.747 176.870 -0.115 0.000 0.957 279 L CA -0.215 54.525 54.840 -0.168 0.000 0.836 279 L CB 2.493 44.407 42.059 -0.241 0.000 1.324 279 L HN 0.375 nan 8.230 nan 0.000 0.406 280 T N 4.041 118.542 114.554 -0.089 0.000 2.727 280 T HA 0.268 4.621 4.350 0.004 0.000 0.298 280 T C 1.170 175.873 174.700 0.005 0.000 0.942 280 T CA -0.340 61.743 62.100 -0.027 0.000 0.997 280 T CB 1.153 70.021 68.868 -0.000 0.000 0.917 280 T HN 0.452 nan 8.240 nan 0.000 0.487 281 V N 3.483 123.410 119.914 0.022 0.000 2.535 281 V HA 0.229 4.352 4.120 0.004 0.000 0.246 281 V C 0.681 176.867 176.094 0.152 0.000 1.045 281 V CA 1.032 63.383 62.300 0.084 0.000 1.058 281 V CB -0.139 31.724 31.823 0.067 0.000 0.689 281 V HN 0.791 nan 8.190 nan 0.000 0.461 282 M N -0.739 118.910 119.600 0.081 0.000 2.465 282 M HA 0.490 4.972 4.480 0.004 0.000 0.284 282 M C -1.576 174.710 176.300 -0.024 0.000 1.212 282 M CA -0.477 54.817 55.300 -0.010 0.000 0.910 282 M CB 2.476 35.108 32.600 0.053 0.000 1.725 282 M HN -0.015 nan 8.290 nan 0.000 0.477 283 R N 2.328 122.762 120.500 -0.110 0.000 2.807 283 R HA 0.802 5.144 4.340 0.004 0.000 0.276 283 R C -1.933 174.346 176.300 -0.034 0.000 0.979 283 R CA -0.636 55.395 56.100 -0.114 0.000 0.928 283 R CB 2.520 32.743 30.300 -0.129 0.000 1.191 283 R HN 0.740 nan 8.270 nan 0.000 0.471 284 Y N -1.893 118.337 120.300 -0.117 0.000 2.656 284 Y HA 0.487 5.040 4.550 0.005 0.000 0.334 284 Y C -1.450 174.414 175.900 -0.061 0.000 1.179 284 Y CA -1.186 56.857 58.100 -0.096 0.000 1.050 284 Y CB 1.600 40.013 38.460 -0.080 0.000 1.308 284 Y HN 0.372 nan 8.280 nan 0.000 0.456 285 Q N 1.446 121.318 119.800 0.121 0.000 2.379 285 Q HA 0.690 5.032 4.340 0.004 0.000 0.278 285 Q C -2.254 173.805 176.000 0.098 0.000 1.068 285 Q CA -1.177 54.648 55.803 0.036 0.000 0.816 285 Q CB 3.568 32.300 28.738 -0.009 0.000 1.387 285 Q HN 0.723 nan 8.270 nan 0.000 0.413 286 L N 0.287 121.551 121.223 0.068 0.000 2.464 286 L HA 0.473 4.816 4.340 0.004 0.000 0.266 286 L C -0.651 176.238 176.870 0.031 0.000 0.965 286 L CA 0.270 55.148 54.840 0.063 0.000 0.833 286 L CB 2.358 44.476 42.059 0.097 0.000 1.296 286 L HN 0.637 nan 8.230 nan 0.000 0.405 287 S N 1.461 117.171 115.700 0.018 0.000 2.603 287 S HA 0.219 4.692 4.470 0.004 0.000 0.232 287 S C 0.016 174.633 174.600 0.030 0.000 1.016 287 S CA -0.333 57.876 58.200 0.015 0.000 0.976 287 S CB -0.008 63.194 63.200 0.002 0.000 0.921 287 S HN 0.760 nan 8.310 nan 0.000 0.516 288 D N 2.057 122.484 120.400 0.045 0.000 2.433 288 D HA 0.170 4.813 4.640 0.004 0.000 0.255 288 D C -0.287 176.059 176.300 0.077 0.000 1.226 288 D CA -0.321 53.728 54.000 0.082 0.000 1.015 288 D CB 0.509 41.379 40.800 0.118 0.000 1.091 288 D HN -0.076 nan 8.370 nan 0.000 0.527 289 D N 0.222 120.673 120.400 0.085 0.000 2.506 289 D HA 0.026 4.668 4.640 0.004 0.000 0.234 289 D C 0.120 176.465 176.300 0.074 0.000 1.143 289 D CA 0.382 54.424 54.000 0.070 0.000 0.871 289 D CB 0.455 41.294 40.800 0.065 0.000 1.190 289 D HN 0.246 nan 8.370 nan 0.000 0.459 290 L N 3.367 124.632 121.223 0.070 0.000 2.453 290 L HA 0.138 4.481 4.340 0.004 0.000 0.261 290 L C -0.835 176.071 176.870 0.059 0.000 1.179 290 L CA -1.396 53.487 54.840 0.071 0.000 0.813 290 L CB 0.113 42.224 42.059 0.087 0.000 1.110 290 L HN 0.294 nan 8.230 nan 0.000 0.466 291 P HA 0.022 nan 4.420 nan 0.000 0.233 291 P C 0.050 177.368 177.300 0.029 0.000 1.167 291 P CA 0.516 63.637 63.100 0.035 0.000 0.770 291 P CB 0.517 32.229 31.700 0.021 0.000 0.837 292 S N -0.215 115.509 115.700 0.039 0.000 2.634 292 S HA 0.587 5.059 4.470 0.004 0.000 0.296 292 S C -2.646 171.986 174.600 0.053 0.000 1.104 292 S CA -1.276 56.949 58.200 0.041 0.000 0.920 292 S CB 1.134 64.361 63.200 0.044 0.000 1.111 292 S HN -0.117 nan 8.310 nan 0.000 0.493 293 P HA 0.157 nan 4.420 nan 0.000 0.268 293 P C -0.702 176.630 177.300 0.055 0.000 1.208 293 P CA -0.185 62.940 63.100 0.042 0.000 0.777 293 P CB 0.248 31.962 31.700 0.023 0.000 0.875 294 L N 4.532 125.801 121.223 0.077 0.000 2.506 294 L HA -0.001 4.342 4.340 0.004 0.000 0.281 294 L C -0.838 176.048 176.870 0.027 0.000 1.228 294 L CA -0.863 54.054 54.840 0.129 0.000 0.850 294 L CB -0.021 42.158 42.059 0.200 0.000 1.110 294 L HN 0.442 nan 8.230 nan 0.000 0.496 295 P HA -0.080 nan 4.420 nan 0.000 0.221 295 P C -0.197 176.560 177.300 -0.904 0.000 1.150 295 P CA 1.265 64.040 63.100 -0.540 0.000 0.800 295 P CB 0.205 31.452 31.700 -0.756 0.000 0.787 296 F N -1.078 118.781 119.950 -0.153 0.000 2.578 296 F HA 0.518 5.058 4.527 0.022 0.000 0.311 296 F C 0.698 176.525 175.800 0.045 0.000 1.094 296 F CA -1.006 56.903 58.000 -0.152 0.000 0.923 296 F CB 2.142 40.895 39.000 -0.412 0.000 1.230 296 F HN -0.457 nan 8.300 nan 0.000 0.450 297 R N 2.484 123.094 120.500 0.184 0.000 2.561 297 R HA 0.608 4.951 4.340 0.004 0.000 0.297 297 R C -1.874 174.351 176.300 -0.125 0.000 0.969 297 R CA -1.038 55.055 56.100 -0.012 0.000 0.879 297 R CB 2.328 32.596 30.300 -0.052 0.000 1.178 297 R HN 0.687 nan 8.270 nan 0.000 0.445 298 L N 3.624 124.685 121.223 -0.269 0.000 2.329 298 L HA 0.564 4.906 4.340 0.004 0.000 0.279 298 L C -1.379 175.198 176.870 -0.488 0.000 1.014 298 L CA -0.167 54.553 54.840 -0.201 0.000 0.814 298 L CB 1.113 43.161 42.059 -0.018 0.000 1.257 298 L HN 0.470 nan 8.230 nan 0.000 0.424 299 F N 5.977 125.996 119.950 0.115 0.000 2.451 299 F HA 0.477 5.006 4.527 0.004 0.000 0.367 299 F C -2.124 173.748 175.800 0.119 0.000 1.100 299 F CA -1.781 56.291 58.000 0.118 0.000 1.171 299 F CB 0.706 39.787 39.000 0.136 0.000 1.405 299 F HN 0.346 nan 8.300 nan 0.000 0.482 300 P HA 0.265 nan 4.420 nan 0.000 0.286 300 P C -0.673 176.759 177.300 0.220 0.000 1.261 300 P CA -0.495 62.707 63.100 0.170 0.000 0.821 300 P CB 2.176 33.937 31.700 0.101 0.000 1.013 301 S N 1.665 117.518 115.700 0.256 0.000 2.733 301 S HA 0.495 4.968 4.470 0.004 0.000 0.294 301 S C -1.154 173.560 174.600 0.189 0.000 1.149 301 S CA -0.544 57.794 58.200 0.230 0.000 1.034 301 S CB 0.337 63.697 63.200 0.267 0.000 1.015 301 S HN 0.152 nan 8.310 nan 0.000 0.486 302 V N 5.893 125.891 119.914 0.140 0.000 2.487 302 V HA 0.536 4.658 4.120 0.004 0.000 0.298 302 V C -0.581 175.597 176.094 0.140 0.000 1.028 302 V CA -0.613 61.763 62.300 0.126 0.000 0.860 302 V CB 1.697 33.574 31.823 0.090 0.000 0.991 302 V HN 0.868 nan 8.190 nan 0.000 0.427 303 Q N 4.587 124.480 119.800 0.156 0.000 2.330 303 Q HA 0.417 4.759 4.340 0.004 0.000 0.269 303 Q C -1.232 174.930 176.000 0.269 0.000 1.022 303 Q CA -0.380 55.524 55.803 0.169 0.000 0.796 303 Q CB 2.965 31.770 28.738 0.112 0.000 1.271 303 Q HN 0.888 nan 8.270 nan 0.000 0.450 304 W N 4.706 126.018 121.300 0.020 0.000 2.543 304 W HA 0.258 4.923 4.660 0.009 0.000 0.318 304 W C -1.442 175.084 176.519 0.011 0.000 1.002 304 W CA -0.724 56.631 57.345 0.016 0.000 1.302 304 W CB 1.269 30.738 29.460 0.015 0.000 1.299 304 W HN 0.600 nan 8.180 nan 0.000 0.424 305 D N 5.721 125.964 120.400 -0.262 0.000 2.380 305 D HA 0.098 4.741 4.640 0.004 0.000 0.230 305 D C 1.350 176.986 176.300 -1.107 0.000 1.154 305 D CA 0.108 53.791 54.000 -0.528 0.000 0.859 305 D CB 1.150 41.823 40.800 -0.213 0.000 1.045 305 D HN 0.529 nan 8.370 nan 0.000 0.495 306 R N 2.641 122.445 120.500 -1.161 0.000 2.096 306 R HA -0.088 4.255 4.340 0.004 0.000 0.235 306 R C 1.184 177.152 176.300 -0.553 0.000 1.127 306 R CA 1.554 56.939 56.100 -1.191 0.000 0.968 306 R CB 0.162 30.089 30.300 -0.621 0.000 0.861 306 R HN 0.711 nan 8.270 nan 0.000 0.440 307 G N -1.691 106.913 108.800 -0.327 0.000 2.083 307 G HA2 -0.261 3.702 3.960 0.004 0.000 0.199 307 G HA3 -0.261 3.702 3.960 0.004 0.000 0.199 307 G C 0.561 175.352 174.900 -0.183 0.000 2.367 307 G CA 0.315 45.232 45.100 -0.305 0.000 1.555 307 G HN 0.395 nan 8.290 nan 0.000 0.490 308 S N 0.034 115.629 115.700 -0.175 0.000 2.787 308 S HA 0.490 4.963 4.470 0.004 0.000 0.255 308 S C 1.902 176.498 174.600 -0.007 0.000 1.051 308 S CA 1.482 59.641 58.200 -0.069 0.000 1.124 308 S CB 1.260 64.430 63.200 -0.049 0.000 1.104 308 S HN 2.662 nan 8.310 nan 0.000 0.623 309 G N 1.860 110.657 108.800 -0.005 0.000 2.176 309 G HA2 -0.225 3.738 3.960 0.004 0.000 0.253 309 G HA3 -0.225 3.738 3.960 0.004 0.000 0.253 309 G C 0.049 175.163 174.900 0.358 0.000 0.979 309 G CA -0.222 45.014 45.100 0.227 0.000 0.641 309 G HN 0.456 nan 8.290 nan 0.000 0.530 310 R N -0.118 120.509 120.500 0.211 0.000 2.316 310 R HA 0.494 4.837 4.340 0.004 0.000 0.314 310 R C -0.257 176.267 176.300 0.373 0.000 1.069 310 R CA -0.461 55.766 56.100 0.212 0.000 0.959 310 R CB 0.984 31.344 30.300 0.100 0.000 0.987 310 R HN 0.394 nan 8.270 nan 0.000 0.446 311 L N 2.853 124.251 121.223 0.293 0.000 2.349 311 L HA 0.325 4.667 4.340 0.004 0.000 0.278 311 L C -0.556 176.406 176.870 0.153 0.000 0.996 311 L CA -0.150 54.843 54.840 0.255 0.000 0.825 311 L CB 1.733 43.837 42.059 0.075 0.000 1.243 311 L HN 0.511 nan 8.230 nan 0.000 0.412 312 Q N 3.939 123.832 119.800 0.156 0.000 2.322 312 Q HA 0.659 5.001 4.340 0.004 0.000 0.265 312 Q C -1.858 174.225 176.000 0.138 0.000 0.985 312 Q CA -0.689 55.191 55.803 0.129 0.000 0.849 312 Q CB 1.852 30.655 28.738 0.109 0.000 1.274 312 Q HN 0.592 nan 8.270 nan 0.000 0.449 313 V N 5.105 125.115 119.914 0.160 0.000 2.407 313 V HA 0.278 4.400 4.120 0.004 0.000 0.291 313 V C -1.238 175.003 176.094 0.244 0.000 1.018 313 V CA -0.768 61.636 62.300 0.172 0.000 0.842 313 V CB 1.118 33.004 31.823 0.106 0.000 0.996 313 V HN 0.716 nan 8.190 nan 0.000 0.426 314 Y N 6.258 126.611 120.300 0.088 0.000 2.331 314 Y HA 0.753 5.309 4.550 0.010 0.000 0.338 314 Y C -0.864 175.096 175.900 0.100 0.000 0.992 314 Y CA -0.877 57.256 58.100 0.055 0.000 1.121 314 Y CB 1.337 39.815 38.460 0.030 0.000 1.184 314 Y HN 0.527 nan 8.280 nan 0.000 0.469 315 L N 7.102 127.987 121.223 -0.563 0.000 2.356 315 L HA 0.522 4.864 4.340 0.004 0.000 0.277 315 L C -0.876 175.763 176.870 -0.385 0.000 0.996 315 L CA -0.935 53.732 54.840 -0.288 0.000 0.822 315 L CB 2.000 44.043 42.059 -0.027 0.000 1.256 315 L HN 0.556 nan 8.230 nan 0.000 0.413 316 K N 3.569 123.915 120.400 -0.090 0.000 2.358 316 K HA 0.572 4.895 4.320 0.004 0.000 0.260 316 K C -1.638 175.154 176.600 0.321 0.000 0.956 316 K CA -0.707 55.661 56.287 0.135 0.000 0.834 316 K CB 1.843 34.482 32.500 0.231 0.000 1.102 316 K HN 0.371 nan 8.250 nan 0.000 0.431 317 L N 4.425 125.821 121.223 0.290 0.000 2.313 317 L HA 0.486 4.828 4.340 0.004 0.000 0.283 317 L C -0.872 176.143 176.870 0.241 0.000 1.013 317 L CA -0.282 54.689 54.840 0.219 0.000 0.816 317 L CB 1.384 43.459 42.059 0.026 0.000 1.236 317 L HN 0.670 nan 8.230 nan 0.000 0.419 318 R N 4.222 124.898 120.500 0.294 0.000 2.445 318 R HA 0.475 4.817 4.340 0.004 0.000 0.308 318 R C -1.362 175.023 176.300 0.142 0.000 0.961 318 R CA -0.569 55.672 56.100 0.234 0.000 0.862 318 R CB 1.263 31.756 30.300 0.322 0.000 1.144 318 R HN 0.795 nan 8.270 nan 0.000 0.447 319 C N 4.456 123.764 119.300 0.013 0.000 2.325 319 C HA 0.333 4.796 4.460 0.004 0.000 0.347 319 C C 0.157 175.001 174.990 -0.243 0.000 1.263 319 C CA -0.536 58.309 59.018 -0.288 0.000 1.806 319 C CB -0.028 27.547 27.740 -0.274 0.000 2.405 319 C HN 0.803 nan 8.230 nan 0.000 0.537 320 D N 4.749 124.959 120.400 -0.317 0.000 2.427 320 D HA 0.200 4.843 4.640 0.004 0.000 0.224 320 D C 0.641 176.831 176.300 -0.184 0.000 1.157 320 D CA 0.259 54.155 54.000 -0.173 0.000 0.828 320 D CB 0.138 40.885 40.800 -0.088 0.000 0.974 320 D HN 0.600 nan 8.370 nan 0.000 0.498 321 L N 0.369 121.433 121.223 -0.266 0.000 2.472 321 L HA 0.090 4.432 4.340 0.004 0.000 0.260 321 L C 0.396 177.207 176.870 -0.097 0.000 1.209 321 L CA -0.941 53.786 54.840 -0.189 0.000 0.817 321 L CB 0.422 42.324 42.059 -0.261 0.000 1.106 321 L HN -0.191 nan 8.230 nan 0.000 0.479 322 L N 0.878 122.076 121.223 -0.042 0.000 2.554 322 L HA -0.119 4.224 4.340 0.004 0.000 0.293 322 L C 1.530 178.380 176.870 -0.033 0.000 1.252 322 L CA 0.784 55.610 54.840 -0.023 0.000 0.862 322 L CB -0.217 41.842 42.059 0.000 0.000 1.113 322 L HN 0.759 nan 8.230 nan 0.000 0.510 323 S N 1.272 116.958 115.700 -0.023 0.000 2.447 323 S HA -0.124 4.348 4.470 0.004 0.000 0.233 323 S C 1.568 176.158 174.600 -0.017 0.000 1.006 323 S CA 1.039 59.225 58.200 -0.023 0.000 0.957 323 S CB -0.016 63.176 63.200 -0.014 0.000 0.773 323 S HN 0.693 nan 8.310 nan 0.000 0.507 324 K N 1.961 122.355 120.400 -0.009 0.000 2.288 324 K HA 0.111 4.434 4.320 0.004 0.000 0.201 324 K C 1.061 177.659 176.600 -0.002 0.000 1.048 324 K CA 0.568 56.854 56.287 -0.001 0.000 0.956 324 K CB -0.266 32.237 32.500 0.005 0.000 0.746 324 K HN 0.448 nan 8.250 nan 0.000 0.461 325 S N 0.052 115.744 115.700 -0.013 0.000 2.578 325 S HA 0.298 4.771 4.470 0.004 0.000 0.283 325 S C -0.462 174.114 174.600 -0.041 0.000 1.195 325 S CA -0.997 57.196 58.200 -0.012 0.000 1.050 325 S CB 1.670 64.873 63.200 0.005 0.000 1.012 325 S HN 0.183 nan 8.310 nan 0.000 0.511 326 Q N 0.561 120.346 119.800 -0.026 0.000 2.306 326 Q HA 0.688 5.031 4.340 0.004 0.000 0.265 326 Q C -1.183 174.795 176.000 -0.038 0.000 1.022 326 Q CA -0.902 54.887 55.803 -0.025 0.000 0.853 326 Q CB 1.798 30.541 28.738 0.007 0.000 1.327 326 Q HN 1.004 nan 8.270 nan 0.000 0.449 327 A N 4.126 126.928 122.820 -0.029 0.000 2.331 327 A HA 0.655 4.978 4.320 0.004 0.000 0.320 327 A C -1.270 176.346 177.584 0.052 0.000 1.138 327 A CA -0.640 51.408 52.037 0.018 0.000 0.790 327 A CB 0.643 19.675 19.000 0.053 0.000 1.206 327 A HN 0.750 nan 8.150 nan 0.000 0.470 328 L N 1.821 123.094 121.223 0.084 0.000 2.331 328 L HA 0.445 4.788 4.340 0.004 0.000 0.275 328 L C 0.079 176.990 176.870 0.069 0.000 1.022 328 L CA -0.945 53.932 54.840 0.062 0.000 0.812 328 L CB 1.119 43.212 42.059 0.057 0.000 1.257 328 L HN 0.836 nan 8.230 nan 0.000 0.435 329 N N 0.335 119.052 118.700 0.028 0.000 2.735 329 N HA -0.145 4.598 4.740 0.004 0.000 0.248 329 N C -0.611 174.901 175.510 0.003 0.000 1.083 329 N CA 0.342 53.398 53.050 0.011 0.000 0.703 329 N CB -1.215 37.282 38.487 0.016 0.000 1.005 329 N HN 0.256 nan 8.380 nan 0.000 0.550 330 V N 0.570 120.464 119.914 -0.033 0.000 2.521 330 V HA 0.197 4.320 4.120 0.004 0.000 0.286 330 V C 1.001 176.995 176.094 -0.167 0.000 1.034 330 V CA 0.099 62.334 62.300 -0.108 0.000 1.045 330 V CB 1.272 32.950 31.823 -0.242 0.000 0.974 330 V HN 0.272 nan 8.190 nan 0.000 0.480 331 R N 4.621 125.035 120.500 -0.142 0.000 2.621 331 R HA 0.676 5.019 4.340 0.004 0.000 0.284 331 R C -1.779 174.461 176.300 -0.101 0.000 0.998 331 R CA -0.784 55.246 56.100 -0.116 0.000 0.895 331 R CB 1.715 31.991 30.300 -0.041 0.000 1.195 331 R HN 0.697 nan 8.270 nan 0.000 0.450 332 L N 3.779 124.962 121.223 -0.066 0.000 2.313 332 L HA 0.473 4.816 4.340 0.004 0.000 0.283 332 L C -1.174 175.765 176.870 0.114 0.000 1.013 332 L CA -0.727 54.127 54.840 0.024 0.000 0.816 332 L CB 1.215 43.318 42.059 0.073 0.000 1.236 332 L HN 0.830 nan 8.230 nan 0.000 0.419 333 H N 4.899 123.971 119.070 0.003 0.000 2.481 333 H HA 0.589 5.139 4.556 -0.010 0.000 0.333 333 H C -1.634 173.681 175.328 -0.021 0.000 1.066 333 H CA -0.610 55.431 56.048 -0.012 0.000 1.209 333 H CB 1.739 31.489 29.762 -0.019 0.000 1.445 333 H HN 0.557 nan 8.280 nan 0.000 0.488 334 L N 7.905 128.828 121.223 -0.500 0.000 2.427 334 L HA 0.489 4.832 4.340 0.004 0.000 0.264 334 L C -2.868 173.725 176.870 -0.460 0.000 0.989 334 L CA -2.025 52.585 54.840 -0.383 0.000 0.865 334 L CB 1.466 43.378 42.059 -0.245 0.000 1.209 334 L HN 0.596 nan 8.230 nan 0.000 0.430 335 P HA 0.238 nan 4.420 nan 0.000 0.268 335 P C -0.983 176.199 177.300 -0.196 0.000 1.205 335 P CA 0.258 63.201 63.100 -0.262 0.000 0.771 335 P CB 0.642 32.269 31.700 -0.123 0.000 0.858 336 L N 4.191 125.313 121.223 -0.168 0.000 2.309 336 L HA 0.568 4.910 4.340 0.004 0.000 0.261 336 L C -2.244 174.541 176.870 -0.141 0.000 1.021 336 L CA -2.780 51.962 54.840 -0.164 0.000 0.823 336 L CB 1.784 43.742 42.059 -0.169 0.000 1.366 336 L HN 0.163 nan 8.230 nan 0.000 0.423 337 P HA 0.042 nan 4.420 nan 0.000 0.267 337 P C -0.838 176.398 177.300 -0.107 0.000 1.201 337 P CA -0.107 62.899 63.100 -0.156 0.000 0.775 337 P CB 0.343 31.900 31.700 -0.239 0.000 0.854 338 R N 1.448 121.902 120.500 -0.076 0.000 2.585 338 R HA 0.246 4.589 4.340 0.004 0.000 0.275 338 R C 1.379 177.655 176.300 -0.040 0.000 1.018 338 R CA 1.113 57.184 56.100 -0.049 0.000 1.072 338 R CB -0.554 29.727 30.300 -0.031 0.000 0.953 338 R HN 0.890 nan 8.270 nan 0.000 0.419 339 G N 1.447 110.228 108.800 -0.031 0.000 2.148 339 G HA2 -0.272 3.691 3.960 0.004 0.000 0.254 339 G HA3 -0.272 3.691 3.960 0.004 0.000 0.254 339 G C 0.259 175.147 174.900 -0.021 0.000 0.981 339 G CA 0.108 45.197 45.100 -0.019 0.000 0.670 339 G HN 0.448 nan 8.290 nan 0.000 0.528 340 V N 0.902 120.792 119.914 -0.041 0.000 2.655 340 V HA 0.427 4.550 4.120 0.004 0.000 0.300 340 V C 1.158 177.236 176.094 -0.026 0.000 1.044 340 V CA 0.300 62.575 62.300 -0.041 0.000 1.095 340 V CB 1.342 33.118 31.823 -0.078 0.000 0.952 340 V HN 1.179 nan 8.190 nan 0.000 0.485 341 V N 2.192 122.101 119.914 -0.009 0.000 2.960 341 V HA 0.752 4.874 4.120 0.004 0.000 0.315 341 V C -0.096 176.004 176.094 0.009 0.000 1.087 341 V CA -0.629 61.671 62.300 -0.000 0.000 0.982 341 V CB 2.087 33.915 31.823 0.008 0.000 1.039 341 V HN 0.759 nan 8.190 nan 0.000 0.437 342 S N 1.894 117.602 115.700 0.015 0.000 2.513 342 S HA 0.559 5.032 4.470 0.004 0.000 0.276 342 S C 0.570 175.191 174.600 0.036 0.000 1.254 342 S CA -0.628 57.592 58.200 0.033 0.000 1.053 342 S CB 0.487 63.712 63.200 0.040 0.000 0.958 342 S HN 0.737 nan 8.310 nan 0.000 0.491 343 L N 3.724 124.972 121.223 0.042 0.000 2.269 343 L HA 0.284 4.626 4.340 0.004 0.000 0.200 343 L C 0.828 177.715 176.870 0.029 0.000 1.069 343 L CA 0.048 54.908 54.840 0.034 0.000 0.804 343 L CB -0.260 41.820 42.059 0.036 0.000 0.987 343 L HN 0.762 nan 8.230 nan 0.000 0.468 344 S N -0.710 115.009 115.700 0.032 0.000 2.588 344 S HA 0.546 5.019 4.470 0.004 0.000 0.269 344 S C -1.350 173.251 174.600 0.002 0.000 1.157 344 S CA -0.902 57.306 58.200 0.012 0.000 0.824 344 S CB 2.202 65.398 63.200 -0.006 0.000 1.126 344 S HN 0.237 nan 8.310 nan 0.000 0.464 345 Q N 0.069 119.842 119.800 -0.044 0.000 2.379 345 Q HA 0.695 5.037 4.340 0.004 0.000 0.278 345 Q C -1.778 174.102 176.000 -0.200 0.000 1.068 345 Q CA -0.857 54.839 55.803 -0.179 0.000 0.816 345 Q CB 2.266 30.934 28.738 -0.116 0.000 1.387 345 Q HN 0.740 nan 8.270 nan 0.000 0.413 346 E N 2.297 122.307 120.200 -0.317 0.000 2.216 346 E HA 0.442 4.795 4.350 0.004 0.000 0.260 346 E C -1.126 175.311 176.600 -0.272 0.000 0.880 346 E CA -0.440 55.835 56.400 -0.208 0.000 0.765 346 E CB 1.868 31.480 29.700 -0.146 0.000 1.174 346 E HN 0.446 nan 8.360 nan 0.000 0.417 347 L N 1.712 122.845 121.223 -0.149 0.000 2.331 347 L HA 0.295 4.638 4.340 0.004 0.000 0.275 347 L C 1.474 178.359 176.870 0.026 0.000 1.022 347 L CA -0.483 54.314 54.840 -0.070 0.000 0.812 347 L CB 1.692 43.782 42.059 0.052 0.000 1.257 347 L HN 0.570 nan 8.230 nan 0.000 0.435 348 S N -0.393 115.361 115.700 0.089 0.000 2.489 348 S HA 0.007 4.480 4.470 0.004 0.000 0.228 348 S C 0.583 175.232 174.600 0.082 0.000 0.995 348 S CA 0.311 58.564 58.200 0.088 0.000 0.934 348 S CB -0.138 63.135 63.200 0.122 0.000 0.771 348 S HN 0.719 nan 8.310 nan 0.000 0.522 349 S N 0.053 115.810 115.700 0.096 0.000 2.556 349 S HA 0.578 5.050 4.470 0.004 0.000 0.271 349 S C -2.722 171.922 174.600 0.074 0.000 1.135 349 S CA -1.234 57.010 58.200 0.073 0.000 0.858 349 S CB 1.837 65.078 63.200 0.068 0.000 1.114 349 S HN 0.035 nan 8.310 nan 0.000 0.468 350 P HA 0.017 nan 4.420 nan 0.000 0.233 350 P C 0.424 177.758 177.300 0.056 0.000 1.167 350 P CA 0.881 64.012 63.100 0.051 0.000 0.770 350 P CB -0.056 31.666 31.700 0.037 0.000 0.837 351 E N -0.269 119.964 120.200 0.054 0.000 2.347 351 E HA -0.073 4.279 4.350 0.004 0.000 0.196 351 E C 0.869 177.508 176.600 0.065 0.000 1.008 351 E CA 0.474 56.903 56.400 0.048 0.000 0.852 351 E CB -0.837 28.884 29.700 0.034 0.000 0.783 351 E HN 0.457 nan 8.360 nan 0.000 0.505 352 Q N 1.081 120.940 119.800 0.099 0.000 2.373 352 Q HA 0.235 4.578 4.340 0.004 0.000 0.255 352 Q C -0.230 175.878 176.000 0.179 0.000 0.980 352 Q CA 0.071 55.968 55.803 0.157 0.000 0.882 352 Q CB 0.797 29.708 28.738 0.288 0.000 1.249 352 Q HN -0.081 nan 8.270 nan 0.000 0.438 353 K N 0.607 121.135 120.400 0.215 0.000 2.375 353 K HA 0.796 5.119 4.320 0.004 0.000 0.249 353 K C -1.353 175.433 176.600 0.309 0.000 0.942 353 K CA -0.750 55.657 56.287 0.200 0.000 0.806 353 K CB 2.295 34.870 32.500 0.124 0.000 1.227 353 K HN 0.666 nan 8.250 nan 0.000 0.430 354 A N 1.806 124.776 122.820 0.250 0.000 2.488 354 A HA 0.599 4.922 4.320 0.004 0.000 0.298 354 A C -1.200 176.469 177.584 0.142 0.000 1.044 354 A CA -0.700 51.486 52.037 0.249 0.000 0.693 354 A CB 1.441 20.640 19.000 0.333 0.000 1.272 354 A HN 0.815 nan 8.150 nan 0.000 0.402 355 E N 1.919 122.169 120.200 0.082 0.000 2.413 355 E HA 0.693 5.045 4.350 0.004 0.000 0.277 355 E C -1.597 174.998 176.600 -0.008 0.000 0.958 355 E CA -0.966 55.459 56.400 0.042 0.000 0.779 355 E CB 1.377 31.103 29.700 0.044 0.000 1.278 355 E HN 0.496 nan 8.360 nan 0.000 0.456 356 L N 0.965 122.178 121.223 -0.018 0.000 2.312 356 L HA 0.794 5.136 4.340 0.004 0.000 0.281 356 L C -0.343 176.518 176.870 -0.016 0.000 1.070 356 L CA -0.776 54.039 54.840 -0.041 0.000 0.805 356 L CB 1.271 43.302 42.059 -0.046 0.000 1.174 356 L HN 0.803 nan 8.230 nan 0.000 0.434 357 A N 2.133 124.944 122.820 -0.014 0.000 2.540 357 A HA 0.444 4.766 4.320 0.004 0.000 0.297 357 A C -0.102 177.486 177.584 0.006 0.000 1.056 357 A CA -0.433 51.605 52.037 0.001 0.000 0.700 357 A CB 1.243 20.252 19.000 0.014 0.000 1.280 357 A HN 0.839 nan 8.150 nan 0.000 0.398 358 E N 0.568 120.771 120.200 0.005 0.000 2.440 358 E HA -0.270 4.083 4.350 0.004 0.000 0.246 358 E C 1.016 177.619 176.600 0.004 0.000 1.165 358 E CA 1.525 57.931 56.400 0.010 0.000 0.726 358 E CB -1.471 28.243 29.700 0.023 0.000 1.271 358 E HN 2.461 nan 8.360 nan 0.000 0.397 359 G N -1.612 107.176 108.800 -0.019 0.000 2.143 359 G HA2 -0.195 3.767 3.960 0.004 0.000 0.249 359 G HA3 -0.195 3.767 3.960 0.004 0.000 0.249 359 G C 0.089 174.942 174.900 -0.078 0.000 0.981 359 G CA 0.336 45.411 45.100 -0.041 0.000 0.665 359 G HN 1.031 nan 8.290 nan 0.000 0.528 360 A N -0.990 121.777 122.820 -0.088 0.000 2.498 360 A HA 0.868 5.190 4.320 0.004 0.000 0.298 360 A C -0.460 177.018 177.584 -0.176 0.000 1.075 360 A CA -0.364 51.560 52.037 -0.189 0.000 0.714 360 A CB 1.683 20.523 19.000 -0.267 0.000 1.299 360 A HN 1.573 nan 8.150 nan 0.000 0.407 361 L N 1.172 122.242 121.223 -0.256 0.000 2.349 361 L HA 0.622 4.964 4.340 0.004 0.000 0.275 361 L C 0.427 177.205 176.870 -0.154 0.000 1.115 361 L CA 0.134 54.824 54.840 -0.251 0.000 0.820 361 L CB 0.620 42.419 42.059 -0.434 0.000 1.135 361 L HN 0.713 nan 8.230 nan 0.000 0.445 362 R N 4.888 125.360 120.500 -0.047 0.000 2.409 362 R HA 0.276 4.619 4.340 0.004 0.000 0.313 362 R C -2.100 174.285 176.300 0.142 0.000 0.953 362 R CA -0.653 55.483 56.100 0.059 0.000 0.849 362 R CB 0.798 31.142 30.300 0.073 0.000 1.171 362 R HN 0.752 nan 8.270 nan 0.000 0.458 363 W N 6.195 127.460 121.300 -0.058 0.000 2.362 363 W HA 0.392 5.049 4.660 -0.004 0.000 0.316 363 W C -1.434 175.088 176.519 0.004 0.000 1.024 363 W CA -1.070 56.270 57.345 -0.008 0.000 1.270 363 W CB 1.208 30.660 29.460 -0.013 0.000 1.273 363 W HN 0.535 nan 8.180 nan 0.000 0.424 364 D N 5.792 126.261 120.400 0.116 0.000 2.192 364 D HA 0.390 5.033 4.640 0.004 0.000 0.246 364 D C -0.884 175.320 176.300 -0.161 0.000 1.042 364 D CA -0.373 53.593 54.000 -0.057 0.000 0.847 364 D CB 2.184 42.997 40.800 0.022 0.000 1.186 364 D HN 0.275 nan 8.370 nan 0.000 0.461 365 L N 4.184 125.256 121.223 -0.251 0.000 2.470 365 L HA 0.244 4.587 4.340 0.004 0.000 0.253 365 L C -1.679 175.112 176.870 -0.131 0.000 1.163 365 L CA -1.097 53.593 54.840 -0.250 0.000 0.932 365 L CB 1.846 43.637 42.059 -0.447 0.000 1.213 365 L HN 0.158 nan 8.230 nan 0.000 0.485 366 P HA -0.095 nan 4.420 nan 0.000 0.229 366 P C 0.437 177.725 177.300 -0.021 0.000 1.160 366 P CA 0.559 63.639 63.100 -0.032 0.000 0.777 366 P CB 0.318 32.012 31.700 -0.009 0.000 0.814 367 R N 0.757 121.243 120.500 -0.022 0.000 2.247 367 R HA 0.466 4.809 4.340 0.004 0.000 0.329 367 R C -1.548 174.743 176.300 -0.015 0.000 1.014 367 R CA -0.306 55.788 56.100 -0.010 0.000 0.907 367 R CB 0.452 30.754 30.300 0.003 0.000 1.146 367 R HN -0.192 nan 8.270 nan 0.000 0.499 368 V N 4.519 124.426 119.914 -0.011 0.000 2.623 368 V HA 0.360 4.482 4.120 0.004 0.000 0.304 368 V C -0.587 175.497 176.094 -0.016 0.000 1.054 368 V CA -0.815 61.482 62.300 -0.005 0.000 0.882 368 V CB 1.888 33.724 31.823 0.023 0.000 1.002 368 V HN 0.747 nan 8.190 nan 0.000 0.424 369 Q N 1.548 121.331 119.800 -0.028 0.000 2.484 369 Q HA 0.570 4.912 4.340 0.004 0.000 0.285 369 Q C 0.333 176.286 176.000 -0.078 0.000 1.097 369 Q CA -0.840 54.934 55.803 -0.047 0.000 0.802 369 Q CB 2.589 31.313 28.738 -0.024 0.000 1.444 369 Q HN 0.962 nan 8.270 nan 0.000 0.429 370 G N -0.602 108.141 108.800 -0.095 0.000 2.224 370 G HA2 0.252 4.215 3.960 0.004 0.000 0.239 370 G HA3 0.252 4.215 3.960 0.004 0.000 0.239 370 G C 0.922 175.784 174.900 -0.064 0.000 1.240 370 G CA 0.778 45.814 45.100 -0.107 0.000 0.896 370 G HN 0.869 nan 8.290 nan 0.000 0.496 371 G N 1.282 110.045 108.800 -0.062 0.000 2.225 371 G HA2 -0.280 3.683 3.960 0.004 0.000 0.254 371 G HA3 -0.280 3.683 3.960 0.004 0.000 0.254 371 G C 0.848 175.745 174.900 -0.006 0.000 0.988 371 G CA 0.556 45.641 45.100 -0.025 0.000 0.625 371 G HN 1.235 nan 8.290 nan 0.000 0.527 372 S N 0.840 116.533 115.700 -0.010 0.000 2.568 372 S HA 0.485 4.958 4.470 0.004 0.000 0.282 372 S C 0.212 174.839 174.600 0.045 0.000 1.338 372 S CA 0.310 58.519 58.200 0.016 0.000 1.045 372 S CB 1.076 64.284 63.200 0.012 0.000 0.873 372 S HN 0.522 nan 8.310 nan 0.000 0.516 373 Q N 1.692 121.529 119.800 0.061 0.000 2.294 373 Q HA 0.485 4.828 4.340 0.004 0.000 0.264 373 Q C -1.697 174.367 176.000 0.107 0.000 0.992 373 Q CA -0.489 55.371 55.803 0.095 0.000 0.747 373 Q CB 1.414 30.201 28.738 0.083 0.000 1.262 373 Q HN 0.387 nan 8.270 nan 0.000 0.452 374 L N 1.421 122.723 121.223 0.133 0.000 2.362 374 L HA 0.722 5.065 4.340 0.004 0.000 0.271 374 L C -0.194 176.853 176.870 0.295 0.000 1.002 374 L CA -0.442 54.499 54.840 0.169 0.000 0.818 374 L CB 2.080 44.188 42.059 0.082 0.000 1.298 374 L HN 0.627 nan 8.230 nan 0.000 0.420 375 S N -0.020 115.874 115.700 0.322 0.000 2.588 375 S HA 0.989 5.462 4.470 0.004 0.000 0.275 375 S C -0.638 173.977 174.600 0.024 0.000 1.130 375 S CA -0.462 57.850 58.200 0.188 0.000 0.855 375 S CB 2.070 65.309 63.200 0.066 0.000 1.116 375 S HN 0.938 nan 8.310 nan 0.000 0.472 376 G N 0.268 108.799 108.800 -0.448 0.000 2.682 376 G HA2 0.601 4.564 3.960 0.004 0.000 0.300 376 G HA3 0.601 4.564 3.960 0.004 0.000 0.300 376 G C -2.109 172.273 174.900 -0.864 0.000 1.391 376 G CA -0.677 43.912 45.100 -0.852 0.000 0.990 376 G HN 0.856 nan 8.290 nan 0.000 0.501 377 L N 1.598 122.316 121.223 -0.842 0.000 2.325 377 L HA 0.827 5.170 4.340 0.004 0.000 0.281 377 L C -1.608 174.823 176.870 -0.732 0.000 1.004 377 L CA -1.185 53.382 54.840 -0.454 0.000 0.823 377 L CB 0.862 42.866 42.059 -0.091 0.000 1.236 377 L HN 0.353 nan 8.230 nan 0.000 0.415 378 F N 3.602 123.498 119.950 -0.089 0.000 2.449 378 F HA 0.568 5.098 4.527 0.005 0.000 0.342 378 F C 0.029 175.806 175.800 -0.039 0.000 1.127 378 F CA -0.652 57.291 58.000 -0.095 0.000 0.975 378 F CB 1.711 40.622 39.000 -0.148 0.000 1.146 378 F HN 0.334 nan 8.300 nan 0.000 0.444 379 Q N 4.916 124.782 119.800 0.110 0.000 2.325 379 Q HA 0.606 4.949 4.340 0.004 0.000 0.262 379 Q C -0.648 175.403 176.000 0.085 0.000 0.968 379 Q CA -0.190 55.662 55.803 0.083 0.000 0.877 379 Q CB 2.564 31.329 28.738 0.045 0.000 1.253 379 Q HN 0.773 nan 8.270 nan 0.000 0.448 380 M N 0.788 120.437 119.600 0.081 0.000 2.727 380 M HA 0.432 4.915 4.480 0.004 0.000 0.300 380 M C -0.629 175.714 176.300 0.072 0.000 1.246 380 M CA -0.790 54.545 55.300 0.058 0.000 0.835 380 M CB 2.482 35.096 32.600 0.024 0.000 1.755 380 M HN 0.365 nan 8.290 nan 0.000 0.473 381 D N 1.165 121.599 120.400 0.057 0.000 2.502 381 D HA 0.480 5.123 4.640 0.004 0.000 0.249 381 D C -1.810 174.529 176.300 0.065 0.000 1.092 381 D CA -0.294 53.755 54.000 0.082 0.000 0.839 381 D CB 2.009 42.847 40.800 0.063 0.000 1.264 381 D HN 0.313 nan 8.370 nan 0.000 0.511 382 V N 5.910 125.893 119.914 0.114 0.000 2.370 382 V HA 0.356 4.478 4.120 0.004 0.000 0.283 382 V C -1.867 174.301 176.094 0.122 0.000 1.023 382 V CA -1.305 61.030 62.300 0.059 0.000 0.857 382 V CB 1.348 33.127 31.823 -0.074 0.000 0.985 382 V HN 0.511 nan 8.190 nan 0.000 0.443 383 P HA 0.251 nan 4.420 nan 0.000 0.274 383 P C 0.284 177.637 177.300 0.090 0.000 1.237 383 P CA 0.016 63.159 63.100 0.071 0.000 0.793 383 P CB 0.913 32.636 31.700 0.039 0.000 0.977 384 G N 1.762 110.612 108.800 0.082 0.000 2.636 384 G HA2 0.361 4.323 3.960 0.004 0.000 0.246 384 G HA3 0.361 4.323 3.960 0.004 0.000 0.246 384 G C -2.211 172.722 174.900 0.055 0.000 1.216 384 G CA -0.707 44.440 45.100 0.078 0.000 0.854 384 G HN 0.381 nan 8.290 nan 0.000 0.572 385 P HA 0.234 nan 4.420 nan 0.000 0.270 385 P C -1.996 175.319 177.300 0.025 0.000 1.223 385 P CA -0.841 62.280 63.100 0.035 0.000 0.785 385 P CB -0.053 31.667 31.700 0.035 0.000 0.923 386 P HA 0.474 nan 4.420 nan 0.000 0.274 386 P C -0.151 177.158 177.300 0.014 0.000 1.231 386 P CA 0.057 63.166 63.100 0.015 0.000 0.790 386 P CB 0.807 32.513 31.700 0.010 0.000 0.951 401 G N 1.476 110.211 108.800 -0.108 0.000 2.639 401 G HA2 0.511 4.474 3.960 0.004 0.000 0.312 401 G HA3 0.511 4.474 3.960 0.004 0.000 0.312 401 G C -0.793 174.037 174.900 -0.118 0.000 0.911 401 G CA -0.234 44.809 45.100 -0.095 0.000 1.410 401 G HN 0.701 nan 8.290 nan 0.000 0.469 402 L N 3.472 124.616 121.223 -0.132 0.000 2.292 402 L HA 0.751 5.094 4.340 0.004 0.000 0.284 402 L C 0.789 177.604 176.870 -0.092 0.000 1.065 402 L CA 1.106 55.867 54.840 -0.132 0.000 0.806 402 L CB 0.716 42.685 42.059 -0.151 0.000 1.175 402 L HN 1.082 nan 8.230 nan 0.000 0.431 403 G N 4.568 113.311 108.800 -0.094 0.000 2.828 403 G HA2 -0.140 3.823 3.960 0.004 0.000 0.463 403 G HA3 -0.140 3.823 3.960 0.004 0.000 0.463 403 G C -2.824 172.052 174.900 -0.040 0.000 1.394 403 G CA -0.461 44.602 45.100 -0.062 0.000 0.862 403 G HN 0.741 nan 8.290 nan 0.000 0.540 404 P HA 0.547 nan 4.420 nan 0.000 0.276 404 P C 0.145 177.449 177.300 0.007 0.000 1.252 404 P CA 0.443 63.540 63.100 -0.005 0.000 0.802 404 P CB 0.828 32.532 31.700 0.005 0.000 1.035 405 A N 1.131 123.960 122.820 0.016 0.000 2.388 405 A HA 0.420 4.743 4.320 0.004 0.000 0.257 405 A C 0.348 177.985 177.584 0.089 0.000 1.095 405 A CA 0.017 52.077 52.037 0.039 0.000 0.791 405 A CB -0.299 18.730 19.000 0.049 0.000 1.029 405 A HN 0.483 nan 8.150 nan 0.000 0.489 406 S N 1.914 117.694 115.700 0.132 0.000 2.561 406 S HA 0.609 5.082 4.470 0.004 0.000 0.303 406 S C -0.786 173.886 174.600 0.122 0.000 1.110 406 S CA -0.567 57.716 58.200 0.138 0.000 1.034 406 S CB 0.218 63.499 63.200 0.135 0.000 1.010 406 S HN 0.597 nan 8.310 nan 0.000 0.482 407 L N 3.984 125.290 121.223 0.138 0.000 2.325 407 L HA 0.657 4.999 4.340 0.004 0.000 0.279 407 L C 0.167 177.049 176.870 0.020 0.000 1.054 407 L CA -0.512 54.364 54.840 0.059 0.000 0.804 407 L CB 1.948 44.011 42.059 0.006 0.000 1.200 407 L HN 0.792 nan 8.230 nan 0.000 0.436 408 S N 2.047 117.724 115.700 -0.038 0.000 2.542 408 S HA 0.909 5.381 4.470 0.004 0.000 0.293 408 S C -0.830 173.731 174.600 -0.066 0.000 1.089 408 S CA -0.605 57.493 58.200 -0.170 0.000 0.961 408 S CB 2.152 65.282 63.200 -0.117 0.000 1.062 408 S HN 0.518 nan 8.310 nan 0.000 0.483 409 F N -1.679 118.225 119.950 -0.077 0.000 2.842 409 F HA 0.715 5.237 4.527 -0.008 0.000 0.319 409 F C -1.536 174.280 175.800 0.028 0.000 1.159 409 F CA -1.088 56.877 58.000 -0.058 0.000 0.902 409 F CB 0.560 39.504 39.000 -0.094 0.000 1.311 409 F HN 0.592 nan 8.300 nan 0.000 0.453 410 E N 1.528 121.912 120.200 0.307 0.000 2.238 410 E HA 0.674 5.026 4.350 0.004 0.000 0.267 410 E C -1.466 175.305 176.600 0.285 0.000 0.887 410 E CA -0.966 55.587 56.400 0.255 0.000 0.769 410 E CB 2.912 32.688 29.700 0.127 0.000 1.187 410 E HN 0.612 nan 8.360 nan 0.000 0.416 411 L N 3.986 125.358 121.223 0.248 0.000 2.356 411 L HA 0.376 4.718 4.340 0.004 0.000 0.264 411 L C -2.304 174.658 176.870 0.154 0.000 1.029 411 L CA -2.147 52.766 54.840 0.122 0.000 0.897 411 L CB 0.660 42.688 42.059 -0.050 0.000 1.256 411 L HN 0.220 nan 8.230 nan 0.000 0.444 412 P HA 0.083 nan 4.420 nan 0.000 0.272 412 P C -0.250 177.152 177.300 0.171 0.000 1.223 412 P CA -0.165 63.020 63.100 0.142 0.000 0.784 412 P CB 0.533 32.296 31.700 0.105 0.000 0.923 413 R N -1.190 119.425 120.500 0.192 0.000 3.336 413 R HA -0.222 4.121 4.340 0.004 0.000 0.260 413 R C -0.076 176.341 176.300 0.195 0.000 1.032 413 R CA 0.776 56.984 56.100 0.181 0.000 0.693 413 R CB -2.693 27.683 30.300 0.127 0.000 1.134 413 R HN 0.759 nan 8.270 nan 0.000 0.433 414 H N -1.179 117.956 119.070 0.109 0.000 3.038 414 H HA 0.407 4.968 4.556 0.008 0.000 0.362 414 H C -0.938 174.459 175.328 0.116 0.000 1.167 414 H CA 0.032 56.125 56.048 0.074 0.000 1.197 414 H CB 1.602 31.408 29.762 0.074 0.000 1.840 414 H HN 0.187 nan 8.280 nan 0.000 0.540 415 T N 1.436 115.816 114.554 -0.291 0.000 2.848 415 T HA 0.269 4.621 4.350 0.004 0.000 0.285 415 T C 0.813 175.361 174.700 -0.255 0.000 0.995 415 T CA -0.649 61.394 62.100 -0.095 0.000 0.970 415 T CB 0.891 69.768 68.868 0.015 0.000 0.976 415 T HN 0.721 nan 8.240 nan 0.000 0.441 416 C N 2.178 121.519 119.300 0.069 0.000 2.429 416 C HA -0.063 4.399 4.460 0.004 0.000 0.277 416 C C 3.101 178.128 174.990 0.061 0.000 1.262 416 C CA 1.343 60.444 59.018 0.140 0.000 1.733 416 C CB -1.257 26.609 27.740 0.210 0.000 2.010 416 C HN 1.058 nan 8.230 nan 0.000 0.483 417 S N -0.161 115.578 115.700 0.066 0.000 2.489 417 S HA 0.231 4.704 4.470 0.004 0.000 0.228 417 S C 1.656 176.239 174.600 -0.029 0.000 0.995 417 S CA 1.496 59.723 58.200 0.044 0.000 0.934 417 S CB -0.393 62.857 63.200 0.084 0.000 0.771 417 S HN 1.112 nan 8.310 nan 0.000 0.522 418 G N 0.364 109.117 108.800 -0.078 0.000 2.217 418 G HA2 -0.242 3.721 3.960 0.004 0.000 0.246 418 G HA3 -0.242 3.721 3.960 0.004 0.000 0.246 418 G C -0.063 174.753 174.900 -0.139 0.000 0.990 418 G CA 0.115 45.148 45.100 -0.112 0.000 0.627 418 G HN 0.680 nan 8.290 nan 0.000 0.522 419 L N 1.255 122.374 121.223 -0.174 0.000 2.485 419 L HA 0.590 4.932 4.340 0.004 0.000 0.275 419 L C 0.358 177.142 176.870 -0.143 0.000 1.207 419 L CA 0.730 55.403 54.840 -0.278 0.000 0.855 419 L CB 0.626 42.361 42.059 -0.540 0.000 1.114 419 L HN 0.451 nan 8.230 nan 0.000 0.485 420 Q N 2.712 122.439 119.800 -0.122 0.000 2.416 420 Q HA 0.478 4.821 4.340 0.004 0.000 0.281 420 Q C -1.388 174.677 176.000 0.107 0.000 1.067 420 Q CA -1.090 54.727 55.803 0.024 0.000 0.809 420 Q CB 2.357 31.013 28.738 -0.136 0.000 1.418 420 Q HN 0.425 nan 8.270 nan 0.000 0.411 421 V N 2.776 122.889 119.914 0.332 0.000 2.455 421 V HA 0.113 4.236 4.120 0.004 0.000 0.273 421 V C 1.043 177.197 176.094 0.101 0.000 1.045 421 V CA 0.360 62.728 62.300 0.113 0.000 0.976 421 V CB 0.671 32.520 31.823 0.045 0.000 0.993 421 V HN 0.692 nan 8.190 nan 0.000 0.475 422 R N 3.729 124.238 120.500 0.014 0.000 2.112 422 R HA 0.194 4.536 4.340 0.004 0.000 0.216 422 R C 0.183 176.587 176.300 0.174 0.000 1.080 422 R CA 0.931 57.081 56.100 0.083 0.000 0.996 422 R CB 0.311 30.681 30.300 0.117 0.000 0.902 422 R HN 0.729 nan 8.270 nan 0.000 0.449 423 F N -1.880 118.099 119.950 0.048 0.000 2.668 423 F HA 0.560 5.090 4.527 0.005 0.000 0.309 423 F C -1.705 174.109 175.800 0.022 0.000 1.117 423 F CA -1.731 56.284 58.000 0.024 0.000 0.951 423 F CB 1.236 40.241 39.000 0.007 0.000 1.323 423 F HN -0.303 nan 8.300 nan 0.000 0.451 424 L N 3.200 124.602 121.223 0.298 0.000 2.446 424 L HA 0.635 4.977 4.340 0.004 0.000 0.268 424 L C -1.268 175.734 176.870 0.220 0.000 0.975 424 L CA -0.500 54.449 54.840 0.182 0.000 0.848 424 L CB 1.748 43.847 42.059 0.068 0.000 1.225 424 L HN 0.926 nan 8.230 nan 0.000 0.410 425 R N 4.972 125.617 120.500 0.242 0.000 2.628 425 R HA 0.795 5.138 4.340 0.004 0.000 0.288 425 R C -1.915 174.379 176.300 -0.011 0.000 0.980 425 R CA -0.664 55.496 56.100 0.101 0.000 0.891 425 R CB 1.445 31.789 30.300 0.073 0.000 1.188 425 R HN 0.744 nan 8.270 nan 0.000 0.450 426 L N 2.944 124.089 121.223 -0.130 0.000 2.346 426 L HA 0.751 5.094 4.340 0.004 0.000 0.274 426 L C -0.490 176.085 176.870 -0.491 0.000 1.007 426 L CA -0.949 53.681 54.840 -0.351 0.000 0.818 426 L CB 2.133 43.908 42.059 -0.474 0.000 1.284 426 L HN 0.744 nan 8.230 nan 0.000 0.424 427 A N 2.815 125.318 122.820 -0.529 0.000 2.318 427 A HA 0.851 5.174 4.320 0.004 0.000 0.317 427 A C -1.070 176.182 177.584 -0.554 0.000 1.159 427 A CA -0.337 51.448 52.037 -0.419 0.000 0.799 427 A CB 0.582 19.474 19.000 -0.180 0.000 1.194 427 A HN 0.519 nan 8.150 nan 0.000 0.479 437 H N 1.760 120.823 119.070 -0.013 0.000 2.502 437 H HA 0.591 5.149 4.556 0.004 0.000 0.327 437 H C -0.200 175.015 175.328 -0.188 0.000 1.099 437 H CA 0.177 56.133 56.048 -0.153 0.000 1.323 437 H CB 1.167 30.815 29.762 -0.190 0.000 1.450 437 H HN 0.131 nan 8.280 nan 0.000 0.502 438 K N 4.029 124.098 120.400 -0.551 0.000 2.259 438 K HA 0.244 4.567 4.320 0.004 0.000 0.252 438 K C -1.066 175.271 176.600 -0.439 0.000 0.936 438 K CA -0.701 55.399 56.287 -0.311 0.000 0.810 438 K CB 1.851 34.230 32.500 -0.201 0.000 1.143 438 K HN 0.475 nan 8.250 nan 0.000 0.427 439 W N 2.952 124.110 121.300 -0.236 0.000 2.411 439 W HA 0.370 5.034 4.660 0.006 0.000 0.317 439 W C -0.948 175.557 176.519 -0.024 0.000 1.030 439 W CA -0.770 56.520 57.345 -0.092 0.000 1.239 439 W CB 1.880 31.326 29.460 -0.024 0.000 1.304 439 W HN 0.153 nan 8.180 nan 0.000 0.437 440 V N 5.384 125.392 119.914 0.156 0.000 2.409 440 V HA 0.501 4.623 4.120 0.004 0.000 0.291 440 V C -0.070 176.079 176.094 0.093 0.000 1.020 440 V CA -0.713 61.640 62.300 0.088 0.000 0.848 440 V CB 1.709 33.562 31.823 0.049 0.000 0.990 440 V HN 0.482 nan 8.190 nan 0.000 0.430 441 R N 2.972 123.475 120.500 0.005 0.000 2.744 441 R HA 0.699 5.041 4.340 0.004 0.000 0.279 441 R C -1.559 174.653 176.300 -0.147 0.000 0.977 441 R CA -1.026 55.108 56.100 0.057 0.000 0.906 441 R CB 2.446 32.826 30.300 0.134 0.000 1.197 441 R HN 0.758 nan 8.270 nan 0.000 0.463 442 H N 1.182 120.315 119.070 0.105 0.000 2.609 442 H HA 0.516 5.074 4.556 0.003 0.000 0.344 442 H C -1.282 174.119 175.328 0.123 0.000 1.040 442 H CA -0.735 55.372 56.048 0.099 0.000 1.216 442 H CB 1.786 31.592 29.762 0.073 0.000 1.529 442 H HN 0.219 nan 8.280 nan 0.000 0.519 443 L N 1.797 123.156 121.223 0.227 0.000 2.455 443 L HA 0.673 5.016 4.340 0.004 0.000 0.264 443 L C -1.068 175.954 176.870 0.253 0.000 0.968 443 L CA -0.157 54.813 54.840 0.217 0.000 0.827 443 L CB 2.255 44.400 42.059 0.143 0.000 1.317 443 L HN 0.583 nan 8.230 nan 0.000 0.407 444 S N 1.939 117.817 115.700 0.296 0.000 2.578 444 S HA 0.865 5.337 4.470 0.004 0.000 0.301 444 S C -1.319 173.451 174.600 0.284 0.000 1.091 444 S CA -0.454 57.920 58.200 0.290 0.000 1.032 444 S CB 1.352 64.776 63.200 0.374 0.000 1.064 444 S HN 0.911 nan 8.310 nan 0.000 0.508 445 H N -1.637 117.452 119.070 0.031 0.000 3.037 445 H HA 0.826 5.381 4.556 -0.001 0.000 0.355 445 H C -1.085 174.072 175.328 -0.286 0.000 1.263 445 H CA -0.837 55.139 56.048 -0.121 0.000 1.129 445 H CB 1.264 30.972 29.762 -0.091 0.000 1.861 445 H HN 0.477 nan 8.280 nan 0.000 0.546 446 S N -0.024 115.273 115.700 -0.672 0.000 2.546 446 S HA 0.255 4.728 4.470 0.004 0.000 0.274 446 S C -0.957 173.386 174.600 -0.428 0.000 1.121 446 S CA -0.265 57.559 58.200 -0.626 0.000 0.887 446 S CB 1.330 64.051 63.200 -0.797 0.000 1.094 446 S HN 0.912 nan 8.310 nan 0.000 0.474 447 D N 1.580 121.839 120.400 -0.235 0.000 2.540 447 D HA 0.319 4.961 4.640 0.004 0.000 0.229 447 D C 0.004 176.244 176.300 -0.101 0.000 1.250 447 D CA -0.122 53.788 54.000 -0.150 0.000 0.817 447 D CB 0.450 41.195 40.800 -0.092 0.000 1.060 447 D HN 0.447 nan 8.370 nan 0.000 0.508 448 A N 0.506 123.278 122.820 -0.080 0.000 3.415 448 A HA 0.282 4.605 4.320 0.004 0.000 0.244 448 A C -1.587 176.026 177.584 0.047 0.000 0.988 448 A CA -0.685 51.338 52.037 -0.023 0.000 0.991 448 A CB -0.432 18.539 19.000 -0.049 0.000 1.240 448 A HN 0.195 nan 8.150 nan 0.000 0.541 449 Y N 1.299 121.575 120.300 -0.040 0.000 2.717 449 Y HA 0.533 5.087 4.550 0.007 0.000 0.329 449 Y C -0.624 175.302 175.900 0.044 0.000 1.017 449 Y CA -0.510 57.616 58.100 0.044 0.000 1.275 449 Y CB 0.845 39.412 38.460 0.178 0.000 1.109 449 Y HN 0.174 nan 8.280 nan 0.000 0.511 450 V N 7.588 127.490 119.914 -0.020 0.000 2.427 450 V HA 0.408 4.530 4.120 0.004 0.000 0.286 450 V C -0.105 175.971 176.094 -0.030 0.000 1.034 450 V CA -0.680 61.624 62.300 0.008 0.000 0.893 450 V CB 1.515 33.329 31.823 -0.014 0.000 0.982 450 V HN 0.563 nan 8.190 nan 0.000 0.452 451 I N 4.936 125.518 120.570 0.021 0.000 2.468 451 I HA 0.462 4.635 4.170 0.004 0.000 0.285 451 I C 0.166 176.285 176.117 0.003 0.000 1.039 451 I CA -0.621 60.682 61.300 0.005 0.000 1.074 451 I CB 1.747 39.775 38.000 0.046 0.000 1.228 451 I HN 0.518 nan 8.210 nan 0.000 0.436 452 R N 4.841 125.335 120.500 -0.010 0.000 2.643 452 R HA 0.423 4.765 4.340 0.004 0.000 0.270 452 R C -0.198 176.102 176.300 -0.001 0.000 1.061 452 R CA -0.349 55.747 56.100 -0.006 0.000 1.107 452 R CB 0.861 31.156 30.300 -0.009 0.000 0.999 452 R HN 0.405 nan 8.270 nan 0.000 0.460 453 I N 0.000 120.570 120.570 -0.000 0.000 2.984 453 I HA 0.000 4.173 4.170 0.004 0.000 0.288 453 I CA 0.000 61.305 61.300 0.008 0.000 1.566 453 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 453 I HN 0.000 nan 8.210 nan 0.000 0.494