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 1s9p_1_A DATA FIRST_RESID 233 DATA SEQUENCE PYNKIVSHLL VAEPEKIYAM PDPTVPDSDI KALTTLCDLA DRELVVIIGW DATA SEQUENCE AKHIPGFSTL SLADQMSLLQ SAWMEILILG VVYRSLSFED ELVYADDYIM DATA SEQUENCE DEDQSKLAGL LDLNNAILQL VKKYKSMKLE KEEFVTLKAI ALANSDSMHI DATA SEQUENCE EDVEAVQKLQ DVLHEALQDY EAGQHMEDPR RAGKMLMTLP LLRQTSTKAV DATA SEQUENCE QHFYNIKLEG KVPMH 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 233 P HA 0.000 nan 4.420 nan 0.000 0.216 233 P C 0.000 177.340 177.300 0.067 0.000 1.155 233 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 233 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 234 Y N -0.440 119.894 120.300 0.057 0.000 2.665 234 Y HA 0.717 5.267 4.550 0.000 0.000 0.336 234 Y C 0.140 176.104 175.900 0.107 0.000 1.085 234 Y CA -2.233 55.918 58.100 0.084 0.000 1.096 234 Y CB 0.647 39.183 38.460 0.127 0.000 1.301 234 Y HN 0.457 nan 8.280 nan 0.000 0.493 235 N N 1.820 120.830 118.700 0.516 0.000 1.935 235 N HA -0.176 4.564 4.740 0.000 0.000 0.304 235 N C 0.506 176.182 175.510 0.278 0.000 1.286 235 N CA 0.806 54.061 53.050 0.343 0.000 0.798 235 N CB 0.589 39.270 38.487 0.324 0.000 1.028 235 N HN 0.856 nan 8.380 nan 0.000 0.494 236 K N 3.712 124.203 120.400 0.150 0.000 2.103 236 K HA -0.018 4.302 4.320 0.000 0.000 0.204 236 K C 1.811 178.491 176.600 0.134 0.000 1.052 236 K CA 0.671 57.022 56.287 0.106 0.000 0.945 236 K CB 0.167 32.699 32.500 0.054 0.000 0.722 236 K HN 0.528 nan 8.250 nan 0.000 0.443 237 I N 1.032 121.674 120.570 0.121 0.000 2.179 237 I HA -0.241 3.929 4.170 0.000 0.000 0.242 237 I C 2.324 178.530 176.117 0.149 0.000 1.088 237 I CA 1.346 62.719 61.300 0.122 0.000 1.357 237 I CB -1.025 37.024 38.000 0.082 0.000 1.051 237 I HN -0.077 nan 8.210 nan 0.000 0.409 238 V N 0.589 120.587 119.914 0.141 0.000 2.255 238 V HA -0.285 3.836 4.120 0.000 0.000 0.247 238 V C 2.658 178.846 176.094 0.157 0.000 1.051 238 V CA 2.153 64.512 62.300 0.098 0.000 1.018 238 V CB -0.848 31.011 31.823 0.059 0.000 0.641 238 V HN 0.364 nan 8.190 nan 0.000 0.445 239 S N -1.165 114.686 115.700 0.252 0.000 2.370 239 S HA -0.273 4.197 4.470 0.000 0.000 0.226 239 S C 1.964 176.632 174.600 0.114 0.000 1.033 239 S CA 1.980 60.283 58.200 0.173 0.000 1.011 239 S CB -0.470 62.769 63.200 0.065 0.000 0.852 239 S HN 0.845 nan 8.310 nan 0.000 0.457 240 H N 1.464 120.565 119.070 0.053 0.000 2.321 240 H HA 0.065 4.621 4.556 0.000 0.000 0.300 240 H C 1.850 177.202 175.328 0.040 0.000 1.087 240 H CA 1.548 57.620 56.048 0.040 0.000 1.319 240 H CB -0.451 29.328 29.762 0.030 0.000 1.379 240 H HN 0.270 nan 8.280 nan 0.000 0.501 241 L N -0.176 121.009 121.223 -0.062 0.000 2.131 241 L HA -0.175 4.165 4.340 0.000 0.000 0.210 241 L C 2.481 179.292 176.870 -0.098 0.000 1.092 241 L CA 0.960 55.735 54.840 -0.108 0.000 0.759 241 L CB -0.376 41.664 42.059 -0.032 0.000 0.903 241 L HN 0.351 nan 8.230 nan 0.000 0.435 242 L N -1.180 120.009 121.223 -0.057 0.000 2.093 242 L HA -0.177 4.163 4.340 0.000 0.000 0.208 242 L C 2.432 179.274 176.870 -0.046 0.000 1.085 242 L CA 0.741 55.560 54.840 -0.034 0.000 0.755 242 L CB -0.405 41.667 42.059 0.022 0.000 0.904 242 L HN 0.058 nan 8.230 nan 0.000 0.435 243 V N -0.121 119.748 119.914 -0.075 0.000 2.667 243 V HA -0.151 3.969 4.120 0.000 0.000 0.252 243 V C 2.425 178.450 176.094 -0.116 0.000 1.065 243 V CA 1.502 63.758 62.300 -0.073 0.000 1.083 243 V CB -0.466 31.327 31.823 -0.049 0.000 0.692 243 V HN 0.451 nan 8.190 nan 0.000 0.468 244 A N -0.431 122.267 122.820 -0.204 0.000 2.238 244 A HA 0.034 4.354 4.320 0.000 0.000 0.208 244 A C 1.075 178.629 177.584 -0.050 0.000 1.177 244 A CA 0.076 51.991 52.037 -0.203 0.000 0.804 244 A CB -0.301 18.528 19.000 -0.285 0.000 0.823 244 A HN 0.486 nan 8.150 nan 0.000 0.482 245 E N 1.553 121.737 120.200 -0.027 0.000 2.465 245 E HA 0.244 4.594 4.350 0.000 0.000 0.260 245 E C -2.353 174.215 176.600 -0.053 0.000 0.980 245 E CA -1.378 55.003 56.400 -0.031 0.000 0.927 245 E CB 0.201 29.879 29.700 -0.036 0.000 0.934 245 E HN 0.232 nan 8.360 nan 0.000 0.459 246 P HA 0.046 nan 4.420 nan 0.000 0.271 246 P C -0.651 176.613 177.300 -0.060 0.000 1.218 246 P CA -0.042 63.010 63.100 -0.079 0.000 0.780 246 P CB 0.583 32.210 31.700 -0.122 0.000 0.901 247 E N 1.232 121.409 120.200 -0.039 0.000 2.409 247 E HA 0.052 4.403 4.350 0.000 0.000 0.257 247 E C 0.013 176.580 176.600 -0.056 0.000 1.150 247 E CA -0.368 56.018 56.400 -0.024 0.000 0.942 247 E CB 0.449 30.152 29.700 0.006 0.000 0.979 247 E HN 0.308 nan 8.360 nan 0.000 0.447 248 K N 1.165 121.522 120.400 -0.071 0.000 2.518 248 K HA 0.064 4.385 4.320 0.000 0.000 0.276 248 K C -0.209 176.228 176.600 -0.272 0.000 0.974 248 K CA 0.626 56.792 56.287 -0.202 0.000 0.986 248 K CB 0.267 32.611 32.500 -0.259 0.000 0.901 248 K HN 0.321 nan 8.250 nan 0.000 0.497 249 I N 2.709 123.051 120.570 -0.381 0.000 2.509 249 I HA 0.249 4.419 4.170 0.000 0.000 0.293 249 I C -0.868 174.980 176.117 -0.450 0.000 1.020 249 I CA -1.006 60.129 61.300 -0.276 0.000 1.088 249 I CB 1.208 39.131 38.000 -0.129 0.000 1.267 249 I HN 0.427 nan 8.210 nan 0.000 0.430 250 Y N 2.899 123.202 120.300 0.006 0.000 2.420 250 Y HA 0.478 5.028 4.550 0.000 0.000 0.334 250 Y C 1.024 176.921 175.900 -0.005 0.000 1.094 250 Y CA -0.533 57.575 58.100 0.013 0.000 1.126 250 Y CB 1.889 40.359 38.460 0.016 0.000 1.217 250 Y HN 0.645 nan 8.280 nan 0.000 0.462 251 A N 2.156 125.056 122.820 0.135 0.000 1.970 251 A HA -0.012 4.308 4.320 0.000 0.000 0.216 251 A C 0.997 178.576 177.584 -0.008 0.000 1.170 251 A CA 0.643 52.677 52.037 -0.004 0.000 0.645 251 A CB -0.617 18.323 19.000 -0.100 0.000 0.816 251 A HN 0.954 nan 8.150 nan 0.000 0.447 252 M N -0.412 119.233 119.600 0.074 0.000 2.350 252 M HA -0.102 4.378 4.480 0.000 0.000 0.190 252 M C -2.300 174.004 176.300 0.007 0.000 0.710 252 M CA 0.189 55.516 55.300 0.045 0.000 0.495 252 M CB -1.649 30.972 32.600 0.034 0.000 1.136 252 M HN 0.336 nan 8.290 nan 0.000 0.901 253 P HA 0.060 nan 4.420 nan 0.000 0.268 253 P C -0.425 176.893 177.300 0.030 0.000 1.204 253 P CA 0.176 63.284 63.100 0.013 0.000 0.768 253 P CB 0.584 32.361 31.700 0.128 0.000 0.842 254 D N 3.890 124.298 120.400 0.014 0.000 2.339 254 D HA 0.089 4.729 4.640 0.000 0.000 0.256 254 D C -1.481 174.835 176.300 0.026 0.000 1.214 254 D CA -1.907 52.102 54.000 0.016 0.000 0.877 254 D CB 0.912 41.716 40.800 0.007 0.000 1.111 254 D HN 0.141 nan 8.370 nan 0.000 0.478 255 P HA -0.127 nan 4.420 nan 0.000 0.216 255 P C 1.424 178.736 177.300 0.020 0.000 1.153 255 P CA 1.539 64.654 63.100 0.026 0.000 0.848 255 P CB -0.009 31.703 31.700 0.020 0.000 0.787 256 T N -2.942 111.621 114.554 0.015 0.000 2.778 256 T HA -0.081 4.269 4.350 0.000 0.000 0.269 256 T C 0.831 175.538 174.700 0.013 0.000 1.050 256 T CA 0.789 62.896 62.100 0.012 0.000 1.137 256 T CB -1.250 67.623 68.868 0.008 0.000 0.860 256 T HN -0.155 nan 8.240 nan 0.000 0.468 257 V N 3.994 123.918 119.914 0.015 0.000 2.406 257 V HA 0.353 4.474 4.120 0.000 0.000 0.272 257 V C -2.250 173.857 176.094 0.022 0.000 1.043 257 V CA -2.191 60.119 62.300 0.016 0.000 0.915 257 V CB 1.037 32.869 31.823 0.014 0.000 0.988 257 V HN 0.263 nan 8.190 nan 0.000 0.466 258 P HA 0.092 nan 4.420 nan 0.000 0.268 258 P C -0.431 176.886 177.300 0.028 0.000 1.204 258 P CA -0.237 62.876 63.100 0.022 0.000 0.768 258 P CB 0.338 32.048 31.700 0.017 0.000 0.842 259 D N 1.131 121.551 120.400 0.032 0.000 2.571 259 D HA 0.235 4.875 4.640 0.000 0.000 0.231 259 D C 0.135 176.455 176.300 0.033 0.000 1.133 259 D CA 1.469 55.493 54.000 0.039 0.000 0.862 259 D CB 0.024 40.844 40.800 0.033 0.000 1.179 259 D HN 0.386 nan 8.370 nan 0.000 0.474 260 S N 0.338 116.062 115.700 0.040 0.000 2.614 260 S HA 0.169 4.639 4.470 0.000 0.000 0.280 260 S C 0.204 174.830 174.600 0.042 0.000 1.111 260 S CA -0.636 57.585 58.200 0.035 0.000 0.847 260 S CB 0.862 64.079 63.200 0.027 0.000 1.079 260 S HN 0.286 nan 8.310 nan 0.000 0.452 261 D N 1.713 122.137 120.400 0.041 0.000 2.133 261 D HA -0.151 4.489 4.640 0.000 0.000 0.195 261 D C 1.591 177.919 176.300 0.047 0.000 0.997 261 D CA 1.529 55.558 54.000 0.049 0.000 0.840 261 D CB -0.559 40.271 40.800 0.049 0.000 0.947 261 D HN 0.594 nan 8.370 nan 0.000 0.452 262 I N -0.005 120.587 120.570 0.037 0.000 2.361 262 I HA -0.247 3.923 4.170 0.000 0.000 0.251 262 I C 2.467 178.600 176.117 0.027 0.000 1.133 262 I CA 1.165 62.484 61.300 0.031 0.000 1.413 262 I CB -0.269 37.745 38.000 0.023 0.000 1.073 262 I HN 0.057 nan 8.210 nan 0.000 0.424 263 K N 1.576 121.993 120.400 0.029 0.000 2.001 263 K HA -0.125 4.196 4.320 0.000 0.000 0.208 263 K C 2.225 178.837 176.600 0.020 0.000 1.048 263 K CA 1.530 57.832 56.287 0.025 0.000 0.932 263 K CB -0.211 32.313 32.500 0.039 0.000 0.715 263 K HN 0.188 nan 8.250 nan 0.000 0.437 264 A N 1.357 124.212 122.820 0.058 0.000 1.865 264 A HA -0.145 4.175 4.320 0.000 0.000 0.217 264 A C 2.222 179.800 177.584 -0.010 0.000 1.191 264 A CA 1.820 53.909 52.037 0.087 0.000 0.623 264 A CB -0.929 18.153 19.000 0.137 0.000 0.826 264 A HN 0.363 nan 8.150 nan 0.000 0.444 265 L N -0.905 120.328 121.223 0.018 0.000 2.046 265 L HA -0.173 4.167 4.340 0.000 0.000 0.208 265 L C 2.779 179.653 176.870 0.008 0.000 1.077 265 L CA 1.773 56.628 54.840 0.025 0.000 0.747 265 L CB -1.042 41.063 42.059 0.077 0.000 0.896 265 L HN 0.347 nan 8.230 nan 0.000 0.432 266 T N -1.067 113.487 114.554 -0.001 0.000 2.746 266 T HA -0.163 4.187 4.350 0.000 0.000 0.267 266 T C 1.907 176.569 174.700 -0.063 0.000 1.039 266 T CA 1.904 63.999 62.100 -0.009 0.000 1.142 266 T CB -0.214 68.649 68.868 -0.008 0.000 0.866 266 T HN 0.387 nan 8.240 nan 0.000 0.444 267 T N 2.336 116.812 114.554 -0.131 0.000 2.777 267 T HA 0.096 4.446 4.350 0.000 0.000 0.266 267 T C 1.999 176.521 174.700 -0.295 0.000 1.040 267 T CA 0.758 62.708 62.100 -0.252 0.000 1.141 267 T CB -0.385 68.218 68.868 -0.442 0.000 0.868 267 T HN 0.248 nan 8.240 nan 0.000 0.444 268 L N 0.437 121.486 121.223 -0.290 0.000 2.083 268 L HA -0.099 4.241 4.340 0.000 0.000 0.209 268 L C 2.799 179.578 176.870 -0.152 0.000 1.083 268 L CA 0.867 55.543 54.840 -0.274 0.000 0.752 268 L CB -0.643 41.242 42.059 -0.291 0.000 0.899 268 L HN 0.383 nan 8.230 nan 0.000 0.433 269 C N -0.487 118.771 119.300 -0.070 0.000 2.440 269 C HA -0.147 4.313 4.460 0.000 0.000 0.278 269 C C 2.471 177.441 174.990 -0.033 0.000 1.295 269 C CA 0.870 59.885 59.018 -0.005 0.000 1.738 269 C CB -0.637 27.185 27.740 0.137 0.000 1.987 269 C HN 0.571 nan 8.230 nan 0.000 0.492 270 D N 0.426 120.795 120.400 -0.052 0.000 2.123 270 D HA -0.112 4.528 4.640 0.000 0.000 0.200 270 D C 1.966 178.229 176.300 -0.063 0.000 0.976 270 D CA 0.747 54.717 54.000 -0.050 0.000 0.831 270 D CB -0.183 40.585 40.800 -0.053 0.000 0.974 270 D HN 0.266 nan 8.370 nan 0.000 0.469 271 L N 0.756 121.925 121.223 -0.089 0.000 1.970 271 L HA -0.039 4.301 4.340 0.000 0.000 0.212 271 L C 2.202 179.038 176.870 -0.056 0.000 1.071 271 L CA 2.415 57.210 54.840 -0.074 0.000 0.751 271 L CB -1.224 40.777 42.059 -0.096 0.000 0.889 271 L HN 0.066 nan 8.230 nan 0.000 0.432 272 A N -1.011 121.770 122.820 -0.064 0.000 1.908 272 A HA -0.292 4.029 4.320 0.000 0.000 0.218 272 A C 2.203 179.735 177.584 -0.087 0.000 1.181 272 A CA 2.080 54.083 52.037 -0.056 0.000 0.627 272 A CB -1.089 17.863 19.000 -0.079 0.000 0.818 272 A HN 0.662 nan 8.150 nan 0.000 0.445 273 D N -0.905 119.439 120.400 -0.093 0.000 2.123 273 D HA -0.148 4.493 4.640 0.000 0.000 0.196 273 D C 2.221 178.479 176.300 -0.070 0.000 0.992 273 D CA 1.214 55.157 54.000 -0.095 0.000 0.833 273 D CB -0.069 40.695 40.800 -0.059 0.000 0.954 273 D HN 0.440 nan 8.370 nan 0.000 0.455 274 R N 0.456 120.926 120.500 -0.050 0.000 2.115 274 R HA -0.054 4.286 4.340 0.000 0.000 0.230 274 R C 2.200 178.479 176.300 -0.035 0.000 1.111 274 R CA 0.698 56.778 56.100 -0.034 0.000 0.976 274 R CB 0.023 30.310 30.300 -0.023 0.000 0.870 274 R HN 0.303 nan 8.270 nan 0.000 0.445 275 E N 0.618 120.792 120.200 -0.043 0.000 2.107 275 E HA -0.125 4.225 4.350 0.000 0.000 0.191 275 E C 1.976 178.555 176.600 -0.036 0.000 0.982 275 E CA 0.729 57.103 56.400 -0.043 0.000 0.809 275 E CB 0.018 29.696 29.700 -0.036 0.000 0.756 275 E HN 0.271 nan 8.360 nan 0.000 0.459 276 L N 0.530 121.723 121.223 -0.051 0.000 2.083 276 L HA -0.175 4.165 4.340 0.000 0.000 0.209 276 L C 2.438 179.291 176.870 -0.028 0.000 1.083 276 L CA 0.642 55.446 54.840 -0.060 0.000 0.752 276 L CB -0.275 41.676 42.059 -0.180 0.000 0.899 276 L HN 0.041 nan 8.230 nan 0.000 0.433 277 V N -0.786 119.110 119.914 -0.029 0.000 2.295 277 V HA -0.269 3.851 4.120 0.000 0.000 0.246 277 V C 2.384 178.493 176.094 0.025 0.000 1.049 277 V CA 1.620 63.918 62.300 -0.003 0.000 1.024 277 V CB -0.172 31.647 31.823 -0.006 0.000 0.648 277 V HN 0.197 nan 8.190 nan 0.000 0.447 278 V N -0.280 119.643 119.914 0.016 0.000 2.343 278 V HA -0.250 3.870 4.120 0.000 0.000 0.247 278 V C 2.165 178.311 176.094 0.086 0.000 1.051 278 V CA 2.079 64.398 62.300 0.031 0.000 1.036 278 V CB -0.460 31.355 31.823 -0.013 0.000 0.654 278 V HN 0.457 nan 8.190 nan 0.000 0.451 279 I N -0.376 120.238 120.570 0.073 0.000 2.335 279 I HA -0.280 3.890 4.170 0.000 0.000 0.251 279 I C 2.228 178.507 176.117 0.270 0.000 1.129 279 I CA 1.728 63.138 61.300 0.183 0.000 1.402 279 I CB -0.282 37.787 38.000 0.116 0.000 1.069 279 I HN 0.279 nan 8.210 nan 0.000 0.424 280 I N 0.445 121.110 120.570 0.158 0.000 2.252 280 I HA -0.196 3.974 4.170 0.000 0.000 0.245 280 I C 2.637 178.842 176.117 0.146 0.000 1.102 280 I CA 1.590 62.973 61.300 0.139 0.000 1.385 280 I CB -0.815 37.246 38.000 0.101 0.000 1.064 280 I HN 0.251 nan 8.210 nan 0.000 0.414 281 G N -0.011 108.881 108.800 0.152 0.000 2.403 281 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 281 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 281 G C 1.406 176.438 174.900 0.221 0.000 1.154 281 G CA 0.320 45.522 45.100 0.168 0.000 0.784 281 G HN 0.523 nan 8.290 nan 0.000 0.538 282 W N 2.003 123.295 121.300 -0.014 0.000 2.338 282 W HA 0.030 4.690 4.660 0.000 0.000 0.304 282 W C 2.575 179.083 176.519 -0.018 0.000 1.212 282 W CA 2.114 59.408 57.345 -0.085 0.000 1.264 282 W CB -0.307 29.073 29.460 -0.134 0.000 1.142 282 W HN 0.231 nan 8.180 nan 0.000 0.512 283 A N 0.872 123.522 122.820 -0.284 0.000 1.940 283 A HA -0.259 4.061 4.320 0.000 0.000 0.219 283 A C 1.937 179.294 177.584 -0.379 0.000 1.176 283 A CA 2.139 53.737 52.037 -0.732 0.000 0.631 283 A CB -0.792 17.819 19.000 -0.648 0.000 0.814 283 A HN 0.458 nan 8.150 nan 0.000 0.446 284 K N -1.235 119.153 120.400 -0.021 0.000 2.280 284 K HA -0.165 4.155 4.320 0.000 0.000 0.202 284 K C 1.405 177.983 176.600 -0.036 0.000 1.047 284 K CA 1.525 57.854 56.287 0.069 0.000 0.942 284 K CB -0.271 32.270 32.500 0.069 0.000 0.739 284 K HN 0.667 nan 8.250 nan 0.000 0.457 285 H N -0.075 118.898 119.070 -0.161 0.000 2.547 285 H HA 0.172 4.728 4.556 0.000 0.000 0.266 285 H C 0.105 175.396 175.328 -0.061 0.000 0.988 285 H CA 0.144 56.150 56.048 -0.070 0.000 1.147 285 H CB -0.003 29.683 29.762 -0.126 0.000 1.365 285 H HN 0.020 nan 8.280 nan 0.000 0.589 286 I N 2.674 123.142 120.570 -0.170 0.000 2.396 286 I HA 0.126 4.296 4.170 0.000 0.000 0.289 286 I C -2.092 174.016 176.117 -0.016 0.000 1.056 286 I CA -2.104 59.090 61.300 -0.178 0.000 1.365 286 I CB 1.069 38.817 38.000 -0.420 0.000 1.407 286 I HN -0.132 nan 8.210 nan 0.000 0.509 287 P HA 0.026 nan 4.420 nan 0.000 0.258 287 P C 0.818 178.127 177.300 0.015 0.000 1.187 287 P CA 0.753 63.843 63.100 -0.017 0.000 0.767 287 P CB 0.466 32.151 31.700 -0.025 0.000 0.770 288 G N 2.748 111.557 108.800 0.015 0.000 2.234 288 G HA2 -0.360 3.600 3.960 0.000 0.000 0.235 288 G HA3 -0.360 3.600 3.960 0.000 0.000 0.235 288 G C 0.750 175.680 174.900 0.051 0.000 0.997 288 G CA 0.074 45.188 45.100 0.023 0.000 0.623 288 G HN 0.480 nan 8.290 nan 0.000 0.514 289 F N 2.966 122.873 119.950 -0.071 0.000 2.128 289 F HA 0.070 4.597 4.527 0.000 0.000 0.295 289 F C 2.764 178.531 175.800 -0.055 0.000 1.100 289 F CA 2.429 60.388 58.000 -0.069 0.000 1.260 289 F CB -0.277 38.657 39.000 -0.110 0.000 1.009 289 F HN 0.387 nan 8.300 nan 0.000 0.476 290 S N -1.085 114.615 115.700 0.001 0.000 2.500 290 S HA -0.166 4.304 4.470 0.000 0.000 0.239 290 S C 1.694 176.210 174.600 -0.139 0.000 0.989 290 S CA 1.235 59.385 58.200 -0.082 0.000 0.951 290 S CB -1.513 61.688 63.200 0.002 0.000 0.759 290 S HN 0.557 nan 8.310 nan 0.000 0.523 291 T N -0.029 114.446 114.554 -0.131 0.000 3.100 291 T HA 0.359 4.709 4.350 0.000 0.000 0.253 291 T C 0.668 175.284 174.700 -0.141 0.000 1.118 291 T CA -0.307 61.727 62.100 -0.110 0.000 1.058 291 T CB -0.523 68.301 68.868 -0.073 0.000 0.953 291 T HN 0.336 nan 8.240 nan 0.000 0.515 292 L N 2.855 123.939 121.223 -0.232 0.000 2.464 292 L HA 0.342 4.682 4.340 0.000 0.000 0.264 292 L C 1.106 177.859 176.870 -0.195 0.000 1.199 292 L CA -0.873 53.830 54.840 -0.229 0.000 0.818 292 L CB 0.374 42.221 42.059 -0.354 0.000 1.102 292 L HN 0.295 nan 8.230 nan 0.000 0.473 293 S N 0.758 116.379 115.700 -0.133 0.000 2.580 293 S HA 0.065 4.535 4.470 0.000 0.000 0.266 293 S C 0.960 175.492 174.600 -0.113 0.000 1.354 293 S CA -0.668 57.475 58.200 -0.096 0.000 1.008 293 S CB 0.733 63.897 63.200 -0.059 0.000 0.898 293 S HN 0.436 nan 8.310 nan 0.000 0.555 294 L N 1.709 122.887 121.223 -0.075 0.000 2.083 294 L HA 0.021 4.361 4.340 0.000 0.000 0.209 294 L C 2.855 179.705 176.870 -0.034 0.000 1.083 294 L CA 2.122 56.928 54.840 -0.057 0.000 0.752 294 L CB -1.887 40.156 42.059 -0.027 0.000 0.899 294 L HN 0.979 nan 8.230 nan 0.000 0.433 295 A N -0.674 122.131 122.820 -0.025 0.000 1.877 295 A HA -0.218 4.103 4.320 0.000 0.000 0.216 295 A C 2.056 179.644 177.584 0.008 0.000 1.186 295 A CA 1.943 53.978 52.037 -0.003 0.000 0.620 295 A CB -0.677 18.322 19.000 -0.002 0.000 0.822 295 A HN 0.371 nan 8.150 nan 0.000 0.443 296 D N -0.634 119.754 120.400 -0.020 0.000 2.178 296 D HA -0.111 4.529 4.640 0.000 0.000 0.202 296 D C 2.205 178.489 176.300 -0.026 0.000 0.974 296 D CA 1.211 55.203 54.000 -0.014 0.000 0.841 296 D CB -0.330 40.442 40.800 -0.048 0.000 0.953 296 D HN 0.607 nan 8.370 nan 0.000 0.478 297 Q N -0.432 119.299 119.800 -0.115 0.000 2.050 297 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 297 Q C 2.251 178.352 176.000 0.168 0.000 0.980 297 Q CA 1.080 56.804 55.803 -0.132 0.000 0.840 297 Q CB -0.080 28.500 28.738 -0.263 0.000 0.898 297 Q HN 0.321 nan 8.270 nan 0.000 0.424 298 M N -0.293 119.373 119.600 0.111 0.000 2.175 298 M HA -0.149 4.331 4.480 0.000 0.000 0.264 298 M C 2.246 178.643 176.300 0.163 0.000 1.063 298 M CA 1.062 56.446 55.300 0.140 0.000 1.119 298 M CB 0.028 32.680 32.600 0.086 0.000 1.377 298 M HN 0.060 nan 8.290 nan 0.000 0.415 299 S N 0.786 116.573 115.700 0.145 0.000 2.368 299 S HA -0.052 4.418 4.470 0.000 0.000 0.225 299 S C 1.848 176.566 174.600 0.196 0.000 1.030 299 S CA 1.057 59.366 58.200 0.181 0.000 0.999 299 S CB -0.358 62.947 63.200 0.175 0.000 0.844 299 S HN 0.400 nan 8.310 nan 0.000 0.459 300 L N 0.891 122.236 121.223 0.204 0.000 2.027 300 L HA -0.075 4.265 4.340 0.000 0.000 0.206 300 L C 2.284 179.299 176.870 0.242 0.000 1.074 300 L CA 1.090 56.065 54.840 0.225 0.000 0.745 300 L CB -0.642 41.601 42.059 0.307 0.000 0.898 300 L HN 0.285 nan 8.230 nan 0.000 0.433 301 L N -0.661 120.731 121.223 0.282 0.000 2.046 301 L HA -0.244 4.096 4.340 0.000 0.000 0.208 301 L C 2.687 179.756 176.870 0.332 0.000 1.077 301 L CA 1.282 56.287 54.840 0.275 0.000 0.747 301 L CB -0.401 41.812 42.059 0.256 0.000 0.896 301 L HN 0.329 nan 8.230 nan 0.000 0.432 302 Q N -0.845 119.136 119.800 0.301 0.000 2.124 302 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 302 Q C 2.317 178.538 176.000 0.369 0.000 0.977 302 Q CA 1.747 57.769 55.803 0.365 0.000 0.850 302 Q CB 0.079 28.976 28.738 0.265 0.000 0.901 302 Q HN 0.405 nan 8.270 nan 0.000 0.429 303 S N -0.521 115.319 115.700 0.234 0.000 2.446 303 S HA 0.075 4.545 4.470 0.000 0.000 0.225 303 S C 1.384 176.006 174.600 0.036 0.000 1.016 303 S CA 0.714 58.988 58.200 0.124 0.000 0.943 303 S CB 0.403 63.660 63.200 0.095 0.000 0.786 303 S HN 0.395 nan 8.310 nan 0.000 0.508 304 A N 0.905 123.777 122.820 0.086 0.000 2.470 304 A HA 0.216 4.536 4.320 0.000 0.000 0.251 304 A C 1.489 179.085 177.584 0.019 0.000 1.245 304 A CA -0.521 51.525 52.037 0.016 0.000 0.932 304 A CB -0.476 18.562 19.000 0.064 0.000 1.037 304 A HN 0.751 nan 8.150 nan 0.000 0.522 305 W N -1.185 120.135 121.300 0.034 0.000 2.363 305 W HA -0.213 4.447 4.660 0.000 0.000 0.296 305 W C 1.320 177.823 176.519 -0.027 0.000 1.212 305 W CA 1.546 58.896 57.345 0.008 0.000 1.260 305 W CB -0.910 28.558 29.460 0.014 0.000 1.131 305 W HN 0.346 nan 8.180 nan 0.000 0.530 306 M N 1.929 120.982 119.600 -0.911 0.000 2.229 306 M HA -0.092 4.388 4.480 0.000 0.000 0.264 306 M C 2.033 178.134 176.300 -0.332 0.000 1.063 306 M CA 1.856 56.667 55.300 -0.816 0.000 1.114 306 M CB -0.676 31.227 32.600 -1.161 0.000 1.387 306 M HN 0.026 nan 8.290 nan 0.000 0.420 307 E N -0.311 119.738 120.200 -0.251 0.000 2.106 307 E HA -0.158 4.192 4.350 0.000 0.000 0.192 307 E C 2.005 178.564 176.600 -0.068 0.000 0.984 307 E CA 1.547 57.873 56.400 -0.124 0.000 0.806 307 E CB -0.236 29.413 29.700 -0.086 0.000 0.750 307 E HN 0.561 nan 8.360 nan 0.000 0.458 308 I N 0.968 121.503 120.570 -0.059 0.000 2.202 308 I HA -0.270 3.900 4.170 0.000 0.000 0.242 308 I C 2.354 178.427 176.117 -0.073 0.000 1.091 308 I CA 0.896 62.150 61.300 -0.076 0.000 1.368 308 I CB -0.214 37.742 38.000 -0.074 0.000 1.058 308 I HN 0.116 nan 8.210 nan 0.000 0.410 309 L N 0.301 121.509 121.223 -0.025 0.000 2.017 309 L HA -0.232 4.108 4.340 0.000 0.000 0.208 309 L C 2.626 179.487 176.870 -0.014 0.000 1.073 309 L CA 1.241 56.081 54.840 0.001 0.000 0.745 309 L CB -0.535 41.570 42.059 0.077 0.000 0.894 309 L HN 0.231 nan 8.230 nan 0.000 0.432 310 I N -0.104 120.446 120.570 -0.033 0.000 2.163 310 I HA -0.316 3.854 4.170 0.000 0.000 0.243 310 I C 2.598 178.711 176.117 -0.005 0.000 1.085 310 I CA 1.613 62.893 61.300 -0.034 0.000 1.347 310 I CB -0.850 37.122 38.000 -0.047 0.000 1.044 310 I HN 0.296 nan 8.210 nan 0.000 0.408 311 L N 0.536 121.783 121.223 0.039 0.000 2.042 311 L HA -0.194 4.146 4.340 0.000 0.000 0.210 311 L C 2.573 179.542 176.870 0.166 0.000 1.076 311 L CA 1.712 56.629 54.840 0.129 0.000 0.749 311 L CB -0.832 41.319 42.059 0.153 0.000 0.893 311 L HN 0.296 nan 8.230 nan 0.000 0.432 312 G N -0.840 108.044 108.800 0.140 0.000 2.459 312 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 312 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 312 G C 1.535 176.388 174.900 -0.077 0.000 1.183 312 G CA 1.012 46.172 45.100 0.100 0.000 0.776 312 G HN 0.252 nan 8.290 nan 0.000 0.552 313 V N 0.499 120.340 119.914 -0.122 0.000 2.287 313 V HA -0.202 3.919 4.120 0.000 0.000 0.248 313 V C 3.052 178.992 176.094 -0.256 0.000 1.053 313 V CA 1.631 63.771 62.300 -0.266 0.000 1.027 313 V CB -0.598 30.976 31.823 -0.415 0.000 0.646 313 V HN 0.249 nan 8.190 nan 0.000 0.447 314 V N -0.944 118.877 119.914 -0.155 0.000 2.255 314 V HA -0.318 3.802 4.120 0.000 0.000 0.247 314 V C 2.228 178.219 176.094 -0.172 0.000 1.051 314 V CA 2.616 64.853 62.300 -0.105 0.000 1.018 314 V CB -0.805 31.049 31.823 0.051 0.000 0.641 314 V HN 0.650 nan 8.190 nan 0.000 0.445 315 Y N 1.285 121.357 120.300 -0.380 0.000 2.224 315 Y HA -0.209 4.342 4.550 0.000 0.000 0.289 315 Y C 2.624 178.271 175.900 -0.422 0.000 1.146 315 Y CA 1.676 59.419 58.100 -0.597 0.000 1.182 315 Y CB -0.213 37.368 38.460 -1.466 0.000 0.983 315 Y HN 0.118 nan 8.280 nan 0.000 0.524 316 R N -0.852 119.404 120.500 -0.406 0.000 2.235 316 R HA -0.034 4.306 4.340 0.000 0.000 0.213 316 R C 1.707 177.840 176.300 -0.278 0.000 1.059 316 R CA 1.105 57.007 56.100 -0.330 0.000 0.997 316 R CB -0.145 30.012 30.300 -0.238 0.000 0.884 316 R HN 0.204 nan 8.270 nan 0.000 0.462 317 S N 0.509 116.041 115.700 -0.280 0.000 2.556 317 S HA 0.167 4.637 4.470 0.000 0.000 0.216 317 S C 1.627 176.223 174.600 -0.007 0.000 0.970 317 S CA -0.152 57.942 58.200 -0.177 0.000 0.912 317 S CB 0.255 63.311 63.200 -0.240 0.000 0.790 317 S HN 0.194 nan 8.310 nan 0.000 0.504 318 L N 1.126 122.264 121.223 -0.141 0.000 2.079 318 L HA -0.087 4.253 4.340 0.000 0.000 0.210 318 L C 1.764 178.595 176.870 -0.065 0.000 1.081 318 L CA 1.025 55.787 54.840 -0.130 0.000 0.752 318 L CB -0.493 41.395 42.059 -0.285 0.000 0.896 318 L HN 0.249 nan 8.230 nan 0.000 0.433 319 S N -1.249 114.419 115.700 -0.053 0.000 2.631 319 S HA 0.185 4.655 4.470 0.000 0.000 0.217 319 S C 0.277 174.714 174.600 -0.270 0.000 0.958 319 S CA -0.023 58.075 58.200 -0.169 0.000 0.920 319 S CB -0.143 62.898 63.200 -0.267 0.000 0.776 319 S HN 0.080 nan 8.310 nan 0.000 0.517 320 F N 1.683 121.563 119.950 -0.116 0.000 2.518 320 F HA 0.510 5.037 4.527 0.000 0.000 0.338 320 F C 0.606 176.360 175.800 -0.076 0.000 1.065 320 F CA -0.992 56.954 58.000 -0.091 0.000 1.012 320 F CB 0.848 39.788 39.000 -0.100 0.000 1.297 320 F HN -0.159 nan 8.300 nan 0.000 0.489 321 E N 1.003 121.290 120.200 0.145 0.000 2.216 321 E HA 0.160 4.510 4.350 0.000 0.000 0.260 321 E C -1.049 175.584 176.600 0.056 0.000 0.880 321 E CA -0.284 56.152 56.400 0.060 0.000 0.765 321 E CB 1.320 31.031 29.700 0.018 0.000 1.174 321 E HN 0.557 nan 8.360 nan 0.000 0.417 322 D N 1.865 122.281 120.400 0.027 0.000 2.882 322 D HA -0.208 4.432 4.640 0.000 0.000 0.229 322 D C -0.345 175.954 176.300 -0.001 0.000 1.167 322 D CA 1.371 55.375 54.000 0.007 0.000 0.759 322 D CB -0.435 40.368 40.800 0.005 0.000 1.088 322 D HN 0.524 nan 8.370 nan 0.000 0.425 323 E N -0.595 119.603 120.200 -0.004 0.000 2.317 323 E HA 0.607 4.957 4.350 0.000 0.000 0.270 323 E C -0.223 176.268 176.600 -0.181 0.000 0.885 323 E CA -0.772 55.589 56.400 -0.065 0.000 0.760 323 E CB 2.075 31.760 29.700 -0.024 0.000 1.227 323 E HN -0.015 nan 8.360 nan 0.000 0.434 324 L N 2.360 123.448 121.223 -0.226 0.000 2.325 324 L HA 0.377 4.717 4.340 0.000 0.000 0.281 324 L C -0.475 176.139 176.870 -0.426 0.000 1.004 324 L CA -0.962 53.668 54.840 -0.350 0.000 0.823 324 L CB 1.701 43.559 42.059 -0.335 0.000 1.236 324 L HN 0.318 nan 8.230 nan 0.000 0.415 325 V N 4.199 123.781 119.914 -0.553 0.000 2.153 325 V HA -0.009 4.112 4.120 0.000 0.000 0.250 325 V C 0.732 176.634 176.094 -0.320 0.000 1.334 325 V CA -0.031 61.984 62.300 -0.474 0.000 1.249 325 V CB -0.750 30.714 31.823 -0.598 0.000 1.371 325 V HN 0.650 nan 8.190 nan 0.000 0.498 326 Y N 2.215 122.456 120.300 -0.099 0.000 2.274 326 Y HA 0.135 4.685 4.550 0.000 0.000 0.290 326 Y C 1.361 177.238 175.900 -0.040 0.000 1.145 326 Y CA 1.308 59.392 58.100 -0.027 0.000 1.203 326 Y CB 0.236 38.752 38.460 0.093 0.000 0.984 326 Y HN 0.630 nan 8.280 nan 0.000 0.533 327 A N -1.456 121.428 122.820 0.106 0.000 2.608 327 A HA 0.335 4.655 4.320 0.000 0.000 0.292 327 A C 0.003 177.601 177.584 0.023 0.000 1.066 327 A CA -0.468 51.579 52.037 0.018 0.000 0.676 327 A CB 0.300 19.336 19.000 0.059 0.000 1.277 327 A HN -0.013 nan 8.150 nan 0.000 0.413 328 D N 0.771 121.161 120.400 -0.017 0.000 2.158 328 D HA -0.168 4.472 4.640 0.000 0.000 0.197 328 D C 0.951 177.349 176.300 0.162 0.000 0.995 328 D CA 2.282 56.331 54.000 0.083 0.000 0.846 328 D CB 0.032 40.935 40.800 0.172 0.000 0.941 328 D HN 0.727 nan 8.370 nan 0.000 0.456 329 D N -1.782 118.772 120.400 0.256 0.000 2.325 329 D HA -0.097 4.543 4.640 0.000 0.000 0.225 329 D C -0.311 176.149 176.300 0.266 0.000 1.096 329 D CA -0.278 53.868 54.000 0.242 0.000 0.844 329 D CB -0.507 40.462 40.800 0.281 0.000 0.925 329 D HN 0.187 nan 8.370 nan 0.000 0.513 330 Y N 0.631 120.965 120.300 0.058 0.000 2.422 330 Y HA 0.373 4.923 4.550 0.000 0.000 0.344 330 Y C -1.388 174.534 175.900 0.037 0.000 1.097 330 Y CA -0.939 57.189 58.100 0.046 0.000 1.307 330 Y CB 0.592 39.084 38.460 0.052 0.000 1.102 330 Y HN -0.175 nan 8.280 nan 0.000 0.520 331 I N 5.758 126.215 120.570 -0.190 0.000 2.362 331 I HA 0.426 4.597 4.170 0.000 0.000 0.289 331 I C -0.514 175.457 176.117 -0.243 0.000 0.994 331 I CA -0.640 60.540 61.300 -0.199 0.000 1.158 331 I CB 1.553 39.429 38.000 -0.206 0.000 1.315 331 I HN 0.425 nan 8.210 nan 0.000 0.451 332 M N 6.223 125.736 119.600 -0.145 0.000 2.129 332 M HA 0.268 4.749 4.480 0.000 0.000 0.348 332 M C -0.598 175.657 176.300 -0.074 0.000 1.116 332 M CA -0.744 54.487 55.300 -0.116 0.000 1.022 332 M CB 1.127 33.736 32.600 0.016 0.000 1.599 332 M HN 0.515 nan 8.290 nan 0.000 0.449 333 D N 1.691 122.049 120.400 -0.071 0.000 2.529 333 D HA 0.145 4.786 4.640 0.000 0.000 0.273 333 D C 0.519 176.805 176.300 -0.024 0.000 1.197 333 D CA -0.507 53.470 54.000 -0.039 0.000 1.070 333 D CB 0.658 41.440 40.800 -0.030 0.000 1.134 333 D HN 0.636 nan 8.370 nan 0.000 0.590 334 E N -0.658 119.535 120.200 -0.013 0.000 2.058 334 E HA -0.206 4.145 4.350 0.000 0.000 0.194 334 E C 1.157 177.754 176.600 -0.005 0.000 0.997 334 E CA 1.467 57.864 56.400 -0.006 0.000 0.801 334 E CB 0.079 29.777 29.700 -0.002 0.000 0.746 334 E HN 0.361 nan 8.360 nan 0.000 0.450 335 D N 0.199 120.594 120.400 -0.009 0.000 2.117 335 D HA -0.184 4.456 4.640 0.000 0.000 0.197 335 D C 1.884 178.178 176.300 -0.010 0.000 0.987 335 D CA 0.849 54.845 54.000 -0.007 0.000 0.829 335 D CB -0.306 40.489 40.800 -0.008 0.000 0.961 335 D HN 0.235 nan 8.370 nan 0.000 0.460 336 Q N 0.249 120.034 119.800 -0.025 0.000 2.226 336 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 336 Q C 2.006 177.997 176.000 -0.015 0.000 0.975 336 Q CA 0.716 56.497 55.803 -0.036 0.000 0.866 336 Q CB 0.150 28.832 28.738 -0.093 0.000 0.915 336 Q HN 0.122 nan 8.270 nan 0.000 0.440 337 S N 0.389 116.086 115.700 -0.006 0.000 2.362 337 S HA -0.075 4.395 4.470 0.000 0.000 0.221 337 S C 1.685 176.297 174.600 0.020 0.000 1.032 337 S CA 0.894 59.100 58.200 0.011 0.000 0.973 337 S CB 0.073 63.282 63.200 0.014 0.000 0.849 337 S HN 0.325 nan 8.310 nan 0.000 0.465 338 K N 1.293 121.703 120.400 0.017 0.000 2.032 338 K HA -0.029 4.292 4.320 0.000 0.000 0.209 338 K C 2.017 178.633 176.600 0.027 0.000 1.048 338 K CA 1.073 57.373 56.287 0.023 0.000 0.927 338 K CB -0.455 32.055 32.500 0.016 0.000 0.712 338 K HN 0.225 nan 8.250 nan 0.000 0.441 339 L N 0.294 121.530 121.223 0.021 0.000 2.349 339 L HA -0.163 4.177 4.340 0.000 0.000 0.220 339 L C 1.849 178.740 176.870 0.035 0.000 1.130 339 L CA 0.826 55.681 54.840 0.024 0.000 0.791 339 L CB -0.061 42.008 42.059 0.017 0.000 0.918 339 L HN 0.214 nan 8.230 nan 0.000 0.444 340 A N -1.649 121.195 122.820 0.040 0.000 2.324 340 A HA 0.390 4.710 4.320 0.000 0.000 0.220 340 A C 1.413 179.041 177.584 0.074 0.000 1.209 340 A CA 0.523 52.593 52.037 0.054 0.000 0.918 340 A CB 0.253 19.283 19.000 0.050 0.000 0.959 340 A HN 0.478 nan 8.150 nan 0.000 0.507 341 G N -0.606 108.238 108.800 0.072 0.000 2.182 341 G HA2 -0.187 3.773 3.960 0.000 0.000 0.248 341 G HA3 -0.187 3.773 3.960 0.000 0.000 0.248 341 G C 0.260 175.247 174.900 0.145 0.000 1.042 341 G CA 0.434 45.599 45.100 0.109 0.000 0.775 341 G HN 0.563 nan 8.290 nan 0.000 0.501 342 L N -0.782 120.478 121.223 0.061 0.000 3.122 342 L HA 0.365 4.705 4.340 0.000 0.000 0.274 342 L C 2.218 179.088 176.870 -0.000 0.000 1.222 342 L CA -0.316 54.511 54.840 -0.020 0.000 1.028 342 L CB 0.341 42.361 42.059 -0.064 0.000 1.386 342 L HN 0.255 nan 8.230 nan 0.000 0.578 343 L N 0.159 121.401 121.223 0.032 0.000 1.989 343 L HA -0.230 4.110 4.340 0.000 0.000 0.211 343 L C 2.112 178.995 176.870 0.022 0.000 1.071 343 L CA 2.070 56.925 54.840 0.025 0.000 0.749 343 L CB -0.286 41.791 42.059 0.030 0.000 0.890 343 L HN 0.271 nan 8.230 nan 0.000 0.431 344 D N -0.853 119.570 120.400 0.038 0.000 2.092 344 D HA -0.205 4.436 4.640 0.000 0.000 0.193 344 D C 2.182 178.492 176.300 0.018 0.000 0.994 344 D CA 1.707 55.728 54.000 0.036 0.000 0.828 344 D CB -0.135 40.705 40.800 0.067 0.000 0.963 344 D HN 0.297 nan 8.370 nan 0.000 0.450 345 L N 1.488 122.710 121.223 -0.002 0.000 2.017 345 L HA -0.144 4.196 4.340 0.000 0.000 0.208 345 L C 1.686 178.543 176.870 -0.021 0.000 1.073 345 L CA 1.688 56.504 54.840 -0.040 0.000 0.745 345 L CB -0.888 41.068 42.059 -0.171 0.000 0.894 345 L HN -0.061 nan 8.230 nan 0.000 0.432 346 N N 0.074 118.770 118.700 -0.008 0.000 2.223 346 N HA -0.151 4.589 4.740 0.000 0.000 0.185 346 N C 1.601 177.109 175.510 -0.004 0.000 1.016 346 N CA 1.485 54.546 53.050 0.019 0.000 0.863 346 N CB -0.521 37.994 38.487 0.047 0.000 0.983 346 N HN 0.576 nan 8.380 nan 0.000 0.429 347 N N 0.264 118.962 118.700 -0.004 0.000 2.188 347 N HA -0.026 4.714 4.740 0.000 0.000 0.184 347 N C 1.648 177.149 175.510 -0.015 0.000 1.018 347 N CA 0.813 53.858 53.050 -0.008 0.000 0.858 347 N CB 0.025 38.511 38.487 -0.002 0.000 0.989 347 N HN 0.197 nan 8.380 nan 0.000 0.426 348 A N 1.392 124.203 122.820 -0.014 0.000 1.898 348 A HA -0.077 4.243 4.320 0.000 0.000 0.216 348 A C 2.080 179.646 177.584 -0.030 0.000 1.181 348 A CA 0.948 52.972 52.037 -0.021 0.000 0.620 348 A CB -0.576 18.414 19.000 -0.016 0.000 0.819 348 A HN 0.172 nan 8.150 nan 0.000 0.442 349 I N -0.263 120.289 120.570 -0.030 0.000 2.361 349 I HA -0.240 3.930 4.170 0.000 0.000 0.251 349 I C 2.194 178.283 176.117 -0.046 0.000 1.133 349 I CA 0.908 62.183 61.300 -0.041 0.000 1.413 349 I CB -0.256 37.714 38.000 -0.051 0.000 1.073 349 I HN 0.283 nan 8.210 nan 0.000 0.424 350 L N 0.089 121.286 121.223 -0.043 0.000 2.201 350 L HA -0.227 4.113 4.340 0.000 0.000 0.212 350 L C 2.596 179.443 176.870 -0.037 0.000 1.105 350 L CA 1.120 55.936 54.840 -0.041 0.000 0.775 350 L CB -0.449 41.591 42.059 -0.032 0.000 0.913 350 L HN 0.369 nan 8.230 nan 0.000 0.440 351 Q N 0.207 119.982 119.800 -0.041 0.000 2.119 351 Q HA -0.189 4.151 4.340 0.000 0.000 0.201 351 Q C 2.359 178.313 176.000 -0.078 0.000 0.972 351 Q CA 1.216 56.988 55.803 -0.052 0.000 0.847 351 Q CB 0.082 28.790 28.738 -0.051 0.000 0.903 351 Q HN 0.518 nan 8.270 nan 0.000 0.433 352 L N -0.485 120.693 121.223 -0.075 0.000 2.027 352 L HA -0.188 4.152 4.340 0.000 0.000 0.206 352 L C 2.352 179.187 176.870 -0.059 0.000 1.074 352 L CA 0.794 55.567 54.840 -0.112 0.000 0.745 352 L CB -0.375 41.666 42.059 -0.030 0.000 0.898 352 L HN 0.139 nan 8.230 nan 0.000 0.433 353 V N 0.234 120.155 119.914 0.013 0.000 2.282 353 V HA -0.384 3.737 4.120 0.000 0.000 0.249 353 V C 2.559 178.671 176.094 0.029 0.000 1.057 353 V CA 2.223 64.553 62.300 0.049 0.000 1.032 353 V CB -0.665 31.153 31.823 -0.008 0.000 0.645 353 V HN 0.487 nan 8.190 nan 0.000 0.447 354 K N 0.367 120.758 120.400 -0.016 0.000 2.063 354 K HA -0.301 4.019 4.320 0.000 0.000 0.208 354 K C 2.247 178.826 176.600 -0.034 0.000 1.048 354 K CA 2.241 58.514 56.287 -0.022 0.000 0.928 354 K CB -0.150 32.331 32.500 -0.033 0.000 0.713 354 K HN 0.371 nan 8.250 nan 0.000 0.442 355 K N -0.337 120.007 120.400 -0.094 0.000 2.057 355 K HA -0.152 4.168 4.320 0.000 0.000 0.206 355 K C 1.948 178.499 176.600 -0.082 0.000 1.050 355 K CA 1.496 57.699 56.287 -0.139 0.000 0.935 355 K CB -0.261 32.078 32.500 -0.270 0.000 0.715 355 K HN 0.151 nan 8.250 nan 0.000 0.439 356 Y N 1.110 121.403 120.300 -0.011 0.000 2.293 356 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 356 Y C 1.959 177.853 175.900 -0.009 0.000 1.137 356 Y CA 1.086 59.185 58.100 -0.001 0.000 1.202 356 Y CB -0.154 38.312 38.460 0.010 0.000 0.990 356 Y HN 0.052 nan 8.280 nan 0.000 0.537 357 K N -0.018 120.458 120.400 0.127 0.000 2.002 357 K HA -0.188 4.133 4.320 0.000 0.000 0.209 357 K C 2.380 179.006 176.600 0.044 0.000 1.048 357 K CA 1.872 58.193 56.287 0.057 0.000 0.930 357 K CB -0.375 32.138 32.500 0.022 0.000 0.714 357 K HN 0.372 nan 8.250 nan 0.000 0.438 358 S N 0.880 116.598 115.700 0.030 0.000 2.400 358 S HA -0.186 4.284 4.470 0.000 0.000 0.232 358 S C 1.917 176.534 174.600 0.030 0.000 1.025 358 S CA 1.400 59.611 58.200 0.018 0.000 0.993 358 S CB -0.329 62.871 63.200 0.001 0.000 0.808 358 S HN 0.232 nan 8.310 nan 0.000 0.478 359 M N 0.469 120.101 119.600 0.053 0.000 2.558 359 M HA 0.242 4.722 4.480 0.000 0.000 0.255 359 M C 0.070 176.405 176.300 0.057 0.000 1.113 359 M CA 0.359 55.692 55.300 0.056 0.000 1.097 359 M CB -0.298 32.357 32.600 0.091 0.000 1.426 359 M HN 0.121 nan 8.290 nan 0.000 0.488 360 K N 1.615 122.056 120.400 0.069 0.000 3.372 360 K HA -0.146 4.174 4.320 0.000 0.000 0.272 360 K C -0.625 176.023 176.600 0.080 0.000 1.037 360 K CA -0.155 56.171 56.287 0.064 0.000 0.777 360 K CB -1.811 30.725 32.500 0.060 0.000 1.347 360 K HN 0.212 nan 8.250 nan 0.000 0.460 361 L N 1.862 123.143 121.223 0.098 0.000 2.540 361 L HA -0.030 4.310 4.340 0.000 0.000 0.276 361 L C 0.456 177.409 176.870 0.137 0.000 1.212 361 L CA 1.033 55.927 54.840 0.090 0.000 0.893 361 L CB 0.372 42.444 42.059 0.022 0.000 1.138 361 L HN 0.156 nan 8.230 nan 0.000 0.491 362 E N 3.934 124.211 120.200 0.128 0.000 2.250 362 E HA 0.148 4.498 4.350 0.000 0.000 0.269 362 E C 0.326 176.981 176.600 0.092 0.000 1.018 362 E CA -0.665 55.830 56.400 0.158 0.000 0.873 362 E CB 1.315 31.124 29.700 0.182 0.000 1.134 362 E HN 0.551 nan 8.360 nan 0.000 0.403 363 K N 1.351 121.802 120.400 0.086 0.000 2.113 363 K HA -0.254 4.066 4.320 0.000 0.000 0.208 363 K C 1.280 177.805 176.600 -0.125 0.000 1.047 363 K CA 1.681 57.900 56.287 -0.114 0.000 0.928 363 K CB 0.139 32.637 32.500 -0.003 0.000 0.716 363 K HN 0.390 nan 8.250 nan 0.000 0.446 364 E N 0.589 120.703 120.200 -0.144 0.000 2.077 364 E HA -0.181 4.169 4.350 0.000 0.000 0.193 364 E C 1.712 178.064 176.600 -0.414 0.000 0.989 364 E CA 1.712 57.901 56.400 -0.352 0.000 0.800 364 E CB 0.064 29.346 29.700 -0.697 0.000 0.746 364 E HN 0.421 nan 8.360 nan 0.000 0.452 365 E N -0.465 119.560 120.200 -0.292 0.000 2.107 365 E HA -0.124 4.226 4.350 0.000 0.000 0.191 365 E C 1.760 178.268 176.600 -0.154 0.000 0.982 365 E CA 0.595 56.877 56.400 -0.197 0.000 0.809 365 E CB -0.180 29.480 29.700 -0.067 0.000 0.756 365 E HN 0.231 nan 8.360 nan 0.000 0.459 366 F N 2.121 121.871 119.950 -0.334 0.000 2.095 366 F HA -0.229 4.298 4.527 0.000 0.000 0.298 366 F C 2.156 177.767 175.800 -0.316 0.000 1.104 366 F CA 1.612 59.364 58.000 -0.414 0.000 1.232 366 F CB -0.651 37.886 39.000 -0.771 0.000 0.987 366 F HN -0.078 nan 8.300 nan 0.000 0.475 367 V N -2.084 117.417 119.914 -0.689 0.000 2.515 367 V HA -0.176 3.944 4.120 0.000 0.000 0.250 367 V C 2.030 177.922 176.094 -0.336 0.000 1.058 367 V CA 2.302 64.205 62.300 -0.661 0.000 1.064 367 V CB -1.756 29.847 31.823 -0.367 0.000 0.675 367 V HN 0.438 nan 8.190 nan 0.000 0.461 368 T N 0.949 115.353 114.554 -0.250 0.000 2.857 368 T HA 0.086 4.436 4.350 0.000 0.000 0.266 368 T C 1.904 176.539 174.700 -0.108 0.000 1.048 368 T CA 1.768 63.783 62.100 -0.141 0.000 1.139 368 T CB -0.326 68.464 68.868 -0.130 0.000 0.874 368 T HN 0.403 nan 8.240 nan 0.000 0.455 369 L N 0.373 121.511 121.223 -0.141 0.000 2.141 369 L HA -0.046 4.294 4.340 0.000 0.000 0.209 369 L C 2.697 179.517 176.870 -0.084 0.000 1.094 369 L CA 1.202 55.994 54.840 -0.080 0.000 0.763 369 L CB -0.352 41.676 42.059 -0.052 0.000 0.908 369 L HN 0.205 nan 8.230 nan 0.000 0.437 370 K N -0.037 120.251 120.400 -0.187 0.000 2.026 370 K HA -0.163 4.158 4.320 0.000 0.000 0.208 370 K C 2.204 178.851 176.600 0.078 0.000 1.048 370 K CA 1.467 57.676 56.287 -0.130 0.000 0.929 370 K CB -0.203 32.092 32.500 -0.343 0.000 0.713 370 K HN 0.273 nan 8.250 nan 0.000 0.439 371 A N 1.381 124.257 122.820 0.094 0.000 1.902 371 A HA -0.133 4.187 4.320 0.000 0.000 0.217 371 A C 2.089 179.692 177.584 0.032 0.000 1.181 371 A CA 1.211 53.289 52.037 0.068 0.000 0.623 371 A CB -0.529 18.460 19.000 -0.017 0.000 0.818 371 A HN 0.187 nan 8.150 nan 0.000 0.443 372 I N -0.290 120.290 120.570 0.017 0.000 2.226 372 I HA -0.282 3.888 4.170 0.000 0.000 0.245 372 I C 2.959 179.089 176.117 0.022 0.000 1.100 372 I CA 0.992 62.302 61.300 0.017 0.000 1.374 372 I CB -0.296 37.705 38.000 0.001 0.000 1.057 372 I HN 0.371 nan 8.210 nan 0.000 0.413 373 A N 0.641 123.475 122.820 0.023 0.000 1.940 373 A HA -0.231 4.089 4.320 0.000 0.000 0.219 373 A C 2.238 179.849 177.584 0.045 0.000 1.176 373 A CA 1.613 53.665 52.037 0.025 0.000 0.631 373 A CB -0.735 18.276 19.000 0.018 0.000 0.814 373 A HN 0.405 nan 8.150 nan 0.000 0.446 374 L N -0.337 120.928 121.223 0.070 0.000 2.027 374 L HA 0.005 4.345 4.340 0.000 0.000 0.206 374 L C 2.607 179.537 176.870 0.099 0.000 1.074 374 L CA 2.323 57.215 54.840 0.087 0.000 0.745 374 L CB -0.806 41.289 42.059 0.061 0.000 0.898 374 L HN 0.298 nan 8.230 nan 0.000 0.433 375 A N -0.718 122.154 122.820 0.087 0.000 1.969 375 A HA -0.185 4.135 4.320 0.000 0.000 0.218 375 A C 1.920 179.547 177.584 0.071 0.000 1.169 375 A CA 1.622 53.719 52.037 0.101 0.000 0.635 375 A CB -0.778 18.274 19.000 0.086 0.000 0.810 375 A HN 0.589 nan 8.150 nan 0.000 0.445 376 N N -0.171 118.557 118.700 0.047 0.000 2.295 376 N HA 0.014 4.754 4.740 0.000 0.000 0.221 376 N C 1.121 176.645 175.510 0.023 0.000 1.129 376 N CA 0.711 53.776 53.050 0.025 0.000 0.836 376 N CB -0.141 38.348 38.487 0.003 0.000 1.040 376 N HN 0.371 nan 8.380 nan 0.000 0.494 377 S N -0.835 114.889 115.700 0.040 0.000 2.555 377 S HA -0.054 4.416 4.470 0.000 0.000 0.230 377 S C 0.111 174.722 174.600 0.019 0.000 0.978 377 S CA 0.141 58.360 58.200 0.031 0.000 0.934 377 S CB -0.101 63.132 63.200 0.056 0.000 0.766 377 S HN 0.289 nan 8.310 nan 0.000 0.533 378 D N 1.369 121.780 120.400 0.018 0.000 2.723 378 D HA -0.140 4.500 4.640 0.000 0.000 0.236 378 D C -0.119 176.173 176.300 -0.012 0.000 1.138 378 D CA 1.029 55.030 54.000 0.001 0.000 0.676 378 D CB -1.744 39.050 40.800 -0.010 0.000 1.069 378 D HN 0.572 nan 8.370 nan 0.000 0.430 379 S N -0.730 114.973 115.700 0.005 0.000 2.560 379 S HA 0.183 4.653 4.470 0.000 0.000 0.284 379 S C 1.513 176.056 174.600 -0.094 0.000 1.327 379 S CA -0.157 58.029 58.200 -0.023 0.000 1.055 379 S CB 0.704 63.941 63.200 0.060 0.000 0.868 379 S HN 0.229 nan 8.310 nan 0.000 0.506 380 M N 3.512 122.954 119.600 -0.262 0.000 2.561 380 M HA 0.090 4.570 4.480 0.000 0.000 0.238 380 M C 0.374 176.532 176.300 -0.237 0.000 1.131 380 M CA 0.557 55.703 55.300 -0.257 0.000 1.046 380 M CB -0.147 32.277 32.600 -0.294 0.000 1.532 380 M HN 0.778 nan 8.290 nan 0.000 0.497 381 H N -0.514 118.579 119.070 0.038 0.000 2.549 381 H HA 0.234 4.790 4.556 0.000 0.000 0.279 381 H C 0.074 175.419 175.328 0.028 0.000 1.018 381 H CA -0.684 55.384 56.048 0.034 0.000 1.175 381 H CB 0.528 30.315 29.762 0.043 0.000 1.485 381 H HN 0.099 nan 8.280 nan 0.000 0.543 382 I N 2.040 122.668 120.570 0.098 0.000 2.683 382 I HA -0.106 4.065 4.170 0.000 0.000 0.286 382 I C 1.120 177.267 176.117 0.049 0.000 1.175 382 I CA 0.767 62.105 61.300 0.064 0.000 1.429 382 I CB 0.687 38.710 38.000 0.038 0.000 1.371 382 I HN 0.476 nan 8.210 nan 0.000 0.569 383 E N 2.853 123.074 120.200 0.035 0.000 2.102 383 E HA -0.061 4.289 4.350 0.000 0.000 0.190 383 E C 0.046 176.652 176.600 0.010 0.000 0.971 383 E CA 0.572 56.985 56.400 0.022 0.000 0.821 383 E CB 0.323 30.031 29.700 0.012 0.000 0.777 383 E HN 0.504 nan 8.360 nan 0.000 0.460 384 D N 0.770 121.172 120.400 0.003 0.000 2.460 384 D HA 0.100 4.741 4.640 0.000 0.000 0.268 384 D C 0.831 177.131 176.300 0.001 0.000 1.153 384 D CA -0.200 53.798 54.000 -0.003 0.000 0.929 384 D CB 1.172 41.962 40.800 -0.016 0.000 1.015 384 D HN -0.185 nan 8.370 nan 0.000 0.502 385 V N 2.806 122.724 119.914 0.007 0.000 2.282 385 V HA -0.237 3.884 4.120 0.000 0.000 0.249 385 V C 2.352 178.451 176.094 0.009 0.000 1.057 385 V CA 1.660 63.966 62.300 0.010 0.000 1.032 385 V CB -0.289 31.540 31.823 0.010 0.000 0.645 385 V HN 0.537 nan 8.190 nan 0.000 0.447 386 E N -0.219 119.984 120.200 0.005 0.000 2.085 386 E HA -0.253 4.098 4.350 0.000 0.000 0.194 386 E C 2.309 178.911 176.600 0.003 0.000 0.994 386 E CA 1.420 57.823 56.400 0.005 0.000 0.801 386 E CB -0.278 29.424 29.700 0.002 0.000 0.743 386 E HN 0.611 nan 8.360 nan 0.000 0.453 387 A N 0.429 123.247 122.820 -0.004 0.000 1.930 387 A HA -0.126 4.194 4.320 0.000 0.000 0.217 387 A C 2.396 179.978 177.584 -0.004 0.000 1.175 387 A CA 1.039 53.069 52.037 -0.011 0.000 0.627 387 A CB -0.435 18.549 19.000 -0.027 0.000 0.815 387 A HN 0.143 nan 8.150 nan 0.000 0.443 388 V N -0.031 119.884 119.914 0.002 0.000 2.358 388 V HA -0.287 3.833 4.120 0.000 0.000 0.246 388 V C 2.593 178.706 176.094 0.031 0.000 1.047 388 V CA 2.130 64.441 62.300 0.019 0.000 1.035 388 V CB -0.819 31.020 31.823 0.025 0.000 0.658 388 V HN 0.626 nan 8.190 nan 0.000 0.452 389 Q N -0.652 119.164 119.800 0.027 0.000 2.170 389 Q HA -0.191 4.149 4.340 0.000 0.000 0.203 389 Q C 2.374 178.397 176.000 0.038 0.000 0.976 389 Q CA 0.968 56.792 55.803 0.034 0.000 0.858 389 Q CB -0.145 28.610 28.738 0.028 0.000 0.907 389 Q HN 0.412 nan 8.270 nan 0.000 0.433 390 K N 0.836 121.252 120.400 0.026 0.000 2.097 390 K HA -0.123 4.198 4.320 0.000 0.000 0.205 390 K C 2.038 178.658 176.600 0.033 0.000 1.050 390 K CA 0.604 56.905 56.287 0.024 0.000 0.938 390 K CB -0.329 32.177 32.500 0.010 0.000 0.718 390 K HN 0.159 nan 8.250 nan 0.000 0.442 391 L N 1.833 123.079 121.223 0.037 0.000 2.046 391 L HA -0.189 4.151 4.340 0.000 0.000 0.208 391 L C 2.151 179.060 176.870 0.065 0.000 1.077 391 L CA 1.705 56.577 54.840 0.054 0.000 0.747 391 L CB -0.463 41.641 42.059 0.076 0.000 0.896 391 L HN 0.169 nan 8.230 nan 0.000 0.432 392 Q N -0.536 119.304 119.800 0.067 0.000 2.050 392 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 392 Q C 1.914 177.982 176.000 0.114 0.000 0.980 392 Q CA 1.848 57.697 55.803 0.078 0.000 0.840 392 Q CB -0.251 28.526 28.738 0.065 0.000 0.898 392 Q HN 0.569 nan 8.270 nan 0.000 0.424 393 D N -0.037 120.422 120.400 0.099 0.000 2.123 393 D HA -0.138 4.503 4.640 0.000 0.000 0.196 393 D C 1.997 178.338 176.300 0.070 0.000 0.992 393 D CA 1.001 55.059 54.000 0.096 0.000 0.833 393 D CB -0.202 40.628 40.800 0.051 0.000 0.954 393 D HN 0.057 nan 8.370 nan 0.000 0.455 394 V N 1.067 121.013 119.914 0.054 0.000 2.343 394 V HA -0.216 3.904 4.120 0.000 0.000 0.247 394 V C 2.579 178.707 176.094 0.056 0.000 1.051 394 V CA 1.235 63.559 62.300 0.040 0.000 1.036 394 V CB -0.378 31.463 31.823 0.030 0.000 0.654 394 V HN 0.188 nan 8.190 nan 0.000 0.451 395 L N -1.064 120.205 121.223 0.075 0.000 2.131 395 L HA -0.103 4.237 4.340 0.000 0.000 0.206 395 L C 2.503 179.450 176.870 0.128 0.000 1.087 395 L CA 1.664 56.550 54.840 0.078 0.000 0.767 395 L CB -0.838 41.255 42.059 0.058 0.000 0.917 395 L HN 0.450 nan 8.230 nan 0.000 0.441 396 H N 0.403 119.487 119.070 0.024 0.000 2.352 396 H HA -0.247 4.310 4.556 0.000 0.000 0.299 396 H C 2.277 177.625 175.328 0.034 0.000 1.097 396 H CA 1.822 57.886 56.048 0.027 0.000 1.311 396 H CB 0.338 30.115 29.762 0.025 0.000 1.377 396 H HN 0.370 nan 8.280 nan 0.000 0.504 397 E N 0.368 120.577 120.200 0.014 0.000 2.085 397 E HA -0.186 4.165 4.350 0.000 0.000 0.194 397 E C 2.330 178.946 176.600 0.027 0.000 0.994 397 E CA 0.956 57.323 56.400 -0.056 0.000 0.801 397 E CB -0.182 29.494 29.700 -0.041 0.000 0.743 397 E HN 0.569 nan 8.360 nan 0.000 0.453 398 A N 1.052 123.910 122.820 0.063 0.000 1.902 398 A HA -0.173 4.147 4.320 0.000 0.000 0.217 398 A C 2.146 179.800 177.584 0.117 0.000 1.181 398 A CA 1.423 53.512 52.037 0.086 0.000 0.623 398 A CB -0.668 18.375 19.000 0.073 0.000 0.818 398 A HN 0.407 nan 8.150 nan 0.000 0.443 399 L N -0.543 120.751 121.223 0.118 0.000 2.005 399 L HA -0.173 4.167 4.340 0.000 0.000 0.207 399 L C 2.466 179.441 176.870 0.174 0.000 1.072 399 L CA 2.178 57.104 54.840 0.144 0.000 0.744 399 L CB -0.676 41.468 42.059 0.141 0.000 0.895 399 L HN 0.373 nan 8.230 nan 0.000 0.433 400 Q N -0.362 119.522 119.800 0.139 0.000 2.061 400 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 400 Q C 2.038 178.085 176.000 0.079 0.000 0.984 400 Q CA 2.198 58.057 55.803 0.093 0.000 0.846 400 Q CB -0.577 28.165 28.738 0.007 0.000 0.902 400 Q HN 0.685 nan 8.270 nan 0.000 0.421 401 D N -0.452 119.995 120.400 0.078 0.000 2.117 401 D HA -0.195 4.445 4.640 0.000 0.000 0.197 401 D C 1.846 178.202 176.300 0.094 0.000 0.987 401 D CA 0.905 54.950 54.000 0.075 0.000 0.829 401 D CB -0.191 40.657 40.800 0.081 0.000 0.961 401 D HN 0.256 nan 8.370 nan 0.000 0.460 402 Y N 1.153 121.463 120.300 0.017 0.000 2.128 402 Y HA -0.167 4.383 4.550 0.000 0.000 0.284 402 Y C 2.034 177.936 175.900 0.004 0.000 1.154 402 Y CA 1.741 59.825 58.100 -0.028 0.000 1.149 402 Y CB -0.114 38.298 38.460 -0.080 0.000 0.976 402 Y HN -0.056 nan 8.280 nan 0.000 0.505 403 E N 0.394 120.632 120.200 0.063 0.000 2.077 403 E HA -0.181 4.169 4.350 0.000 0.000 0.193 403 E C 2.447 179.032 176.600 -0.025 0.000 0.989 403 E CA 1.101 57.518 56.400 0.029 0.000 0.800 403 E CB -0.823 28.941 29.700 0.106 0.000 0.746 403 E HN 0.581 nan 8.360 nan 0.000 0.452 404 A N 0.906 123.719 122.820 -0.012 0.000 1.940 404 A HA -0.103 4.218 4.320 0.000 0.000 0.219 404 A C 2.414 179.966 177.584 -0.054 0.000 1.176 404 A CA 2.047 54.075 52.037 -0.015 0.000 0.631 404 A CB -0.842 18.159 19.000 0.001 0.000 0.814 404 A HN 0.340 nan 8.150 nan 0.000 0.446 405 G N -2.377 106.362 108.800 -0.102 0.000 2.595 405 G HA2 0.079 4.039 3.960 0.000 0.000 0.213 405 G HA3 0.079 4.039 3.960 0.000 0.000 0.213 405 G C 1.412 176.185 174.900 -0.211 0.000 1.141 405 G CA 0.493 45.523 45.100 -0.118 0.000 0.806 405 G HN 0.430 nan 8.290 nan 0.000 0.530 406 Q N -0.050 119.517 119.800 -0.389 0.000 2.317 406 Q HA 0.135 4.475 4.340 0.000 0.000 0.220 406 Q C 0.003 175.621 176.000 -0.636 0.000 0.873 406 Q CA 0.328 55.808 55.803 -0.539 0.000 0.936 406 Q CB 0.657 28.847 28.738 -0.912 0.000 1.105 406 Q HN 0.550 nan 8.270 nan 0.000 0.520 407 H N -0.161 118.795 119.070 -0.190 0.000 2.616 407 H HA 0.302 4.858 4.556 0.000 0.000 0.229 407 H C 0.771 176.063 175.328 -0.060 0.000 1.418 407 H CA -0.072 55.918 56.048 -0.096 0.000 1.248 407 H CB 0.288 30.009 29.762 -0.069 0.000 1.822 407 H HN 0.086 nan 8.280 nan 0.000 0.522 408 M N 0.369 119.962 119.600 -0.011 0.000 2.446 408 M HA -0.132 4.348 4.480 0.000 0.000 0.263 408 M C 2.264 178.575 176.300 0.018 0.000 1.066 408 M CA 1.309 56.608 55.300 -0.001 0.000 1.087 408 M CB 0.041 32.628 32.600 -0.023 0.000 1.406 408 M HN 0.320 nan 8.290 nan 0.000 0.459 409 E N 0.246 120.464 120.200 0.030 0.000 2.274 409 E HA -0.160 4.190 4.350 0.000 0.000 0.194 409 E C -0.121 176.505 176.600 0.044 0.000 0.996 409 E CA 1.147 57.568 56.400 0.035 0.000 0.840 409 E CB -0.182 29.543 29.700 0.041 0.000 0.772 409 E HN 0.309 nan 8.360 nan 0.000 0.491 410 D N 1.138 121.574 120.400 0.061 0.000 2.375 410 D HA 0.164 4.804 4.640 0.000 0.000 0.259 410 D C -1.984 174.341 176.300 0.042 0.000 1.235 410 D CA -2.371 51.657 54.000 0.045 0.000 0.924 410 D CB 1.632 42.457 40.800 0.041 0.000 1.143 410 D HN -0.169 nan 8.370 nan 0.000 0.529 411 P HA -0.032 nan 4.420 nan 0.000 0.236 411 P C 0.536 177.854 177.300 0.030 0.000 1.172 411 P CA 0.324 63.441 63.100 0.029 0.000 0.759 411 P CB 0.394 32.106 31.700 0.021 0.000 0.843 412 R N -0.893 119.624 120.500 0.028 0.000 2.543 412 R HA 0.239 4.579 4.340 0.000 0.000 0.323 412 R C 2.124 178.439 176.300 0.025 0.000 1.002 412 R CA -0.321 55.795 56.100 0.027 0.000 1.106 412 R CB 0.059 30.371 30.300 0.021 0.000 1.280 412 R HN 0.026 nan 8.270 nan 0.000 0.549 413 R N 1.159 121.671 120.500 0.020 0.000 2.096 413 R HA -0.095 4.245 4.340 0.000 0.000 0.235 413 R C 1.941 178.254 176.300 0.023 0.000 1.127 413 R CA 1.721 57.821 56.100 -0.000 0.000 0.968 413 R CB -0.060 30.211 30.300 -0.049 0.000 0.861 413 R HN 0.195 nan 8.270 nan 0.000 0.440 414 A N 0.132 122.982 122.820 0.050 0.000 1.883 414 A HA -0.104 4.216 4.320 0.000 0.000 0.217 414 A C 2.332 179.955 177.584 0.066 0.000 1.186 414 A CA 1.812 53.896 52.037 0.078 0.000 0.624 414 A CB -1.284 17.782 19.000 0.109 0.000 0.822 414 A HN 0.573 nan 8.150 nan 0.000 0.444 415 G N -0.428 108.405 108.800 0.056 0.000 2.418 415 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 415 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 415 G C 1.669 176.584 174.900 0.024 0.000 1.158 415 G CA 1.099 46.222 45.100 0.040 0.000 0.771 415 G HN 0.583 nan 8.290 nan 0.000 0.545 416 K N -0.501 119.913 120.400 0.023 0.000 2.097 416 K HA -0.010 4.310 4.320 0.000 0.000 0.206 416 K C 2.641 179.260 176.600 0.032 0.000 1.049 416 K CA 1.087 57.384 56.287 0.016 0.000 0.933 416 K CB -0.190 32.318 32.500 0.012 0.000 0.717 416 K HN 0.177 nan 8.250 nan 0.000 0.442 417 M N 0.701 120.333 119.600 0.053 0.000 2.086 417 M HA -0.128 4.353 4.480 0.000 0.000 0.261 417 M C 2.191 178.535 176.300 0.073 0.000 1.067 417 M CA 1.585 56.941 55.300 0.094 0.000 1.116 417 M CB -0.852 31.798 32.600 0.084 0.000 1.348 417 M HN 0.152 nan 8.290 nan 0.000 0.407 418 L N -0.986 120.255 121.223 0.031 0.000 2.131 418 L HA -0.168 4.172 4.340 0.000 0.000 0.210 418 L C 2.323 179.189 176.870 -0.007 0.000 1.092 418 L CA 0.879 55.716 54.840 -0.005 0.000 0.759 418 L CB -0.525 41.503 42.059 -0.050 0.000 0.903 418 L HN 0.295 nan 8.230 nan 0.000 0.435 419 M N -0.596 119.001 119.600 -0.005 0.000 2.686 419 M HA -0.081 4.399 4.480 0.000 0.000 0.246 419 M C 1.917 178.196 176.300 -0.035 0.000 1.096 419 M CA 1.238 56.526 55.300 -0.019 0.000 1.076 419 M CB -0.255 32.334 32.600 -0.019 0.000 1.504 419 M HN 0.348 nan 8.290 nan 0.000 0.524 420 T N -2.687 111.852 114.554 -0.026 0.000 3.081 420 T HA 0.128 4.478 4.350 0.000 0.000 0.255 420 T C 1.541 176.220 174.700 -0.036 0.000 1.113 420 T CA 0.153 62.203 62.100 -0.082 0.000 1.082 420 T CB -0.233 68.554 68.868 -0.136 0.000 0.939 420 T HN 0.339 nan 8.240 nan 0.000 0.506 421 L N 0.770 121.995 121.223 0.002 0.000 2.141 421 L HA 0.070 4.410 4.340 0.000 0.000 0.209 421 L C -0.438 176.422 176.870 -0.016 0.000 1.094 421 L CA 1.018 55.863 54.840 0.008 0.000 0.763 421 L CB -1.528 40.533 42.059 0.002 0.000 0.908 421 L HN 0.223 nan 8.230 nan 0.000 0.437 422 P HA -0.201 nan 4.420 nan 0.000 0.215 422 P C 1.783 179.058 177.300 -0.040 0.000 1.157 422 P CA 1.099 64.179 63.100 -0.033 0.000 0.868 422 P CB 0.064 31.744 31.700 -0.034 0.000 0.788 423 L N -0.915 120.275 121.223 -0.054 0.000 2.141 423 L HA -0.098 4.242 4.340 0.000 0.000 0.209 423 L C 2.037 178.877 176.870 -0.051 0.000 1.094 423 L CA 1.599 56.402 54.840 -0.062 0.000 0.763 423 L CB -1.542 40.459 42.059 -0.095 0.000 0.908 423 L HN -0.120 nan 8.230 nan 0.000 0.437 424 L N -0.197 121.005 121.223 -0.035 0.000 2.017 424 L HA -0.176 4.164 4.340 0.000 0.000 0.208 424 L C 2.725 179.574 176.870 -0.036 0.000 1.073 424 L CA 2.068 56.901 54.840 -0.012 0.000 0.745 424 L CB -0.806 41.273 42.059 0.035 0.000 0.894 424 L HN 0.355 nan 8.230 nan 0.000 0.432 425 R N -0.440 120.037 120.500 -0.038 0.000 2.081 425 R HA -0.209 4.131 4.340 0.000 0.000 0.235 425 R C 2.427 178.693 176.300 -0.057 0.000 1.131 425 R CA 2.091 58.160 56.100 -0.051 0.000 0.960 425 R CB -0.672 29.604 30.300 -0.039 0.000 0.856 425 R HN 0.660 nan 8.270 nan 0.000 0.436 426 Q N -0.750 119.022 119.800 -0.047 0.000 2.084 426 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 426 Q C 1.404 177.377 176.000 -0.046 0.000 0.978 426 Q CA 2.226 58.004 55.803 -0.042 0.000 0.844 426 Q CB -0.046 28.670 28.738 -0.036 0.000 0.898 426 Q HN 0.446 nan 8.270 nan 0.000 0.426 427 T N -0.017 114.508 114.554 -0.049 0.000 2.821 427 T HA -0.124 4.226 4.350 0.000 0.000 0.267 427 T C 1.876 176.534 174.700 -0.070 0.000 1.046 427 T CA 1.255 63.325 62.100 -0.049 0.000 1.139 427 T CB -0.269 68.572 68.868 -0.044 0.000 0.871 427 T HN 0.306 nan 8.240 nan 0.000 0.454 428 S N 0.719 116.362 115.700 -0.095 0.000 2.368 428 S HA -0.147 4.324 4.470 0.000 0.000 0.224 428 S C 2.190 176.692 174.600 -0.163 0.000 1.029 428 S CA 1.805 59.911 58.200 -0.157 0.000 0.988 428 S CB -0.765 62.321 63.200 -0.189 0.000 0.838 428 S HN 0.488 nan 8.310 nan 0.000 0.462 429 T N 1.776 116.261 114.554 -0.116 0.000 2.746 429 T HA -0.075 4.275 4.350 0.000 0.000 0.267 429 T C 1.853 176.515 174.700 -0.064 0.000 1.039 429 T CA 1.569 63.612 62.100 -0.095 0.000 1.142 429 T CB -0.310 68.522 68.868 -0.061 0.000 0.866 429 T HN 0.484 nan 8.240 nan 0.000 0.444 430 K N 0.843 121.220 120.400 -0.039 0.000 2.097 430 K HA -0.011 4.309 4.320 0.000 0.000 0.206 430 K C 2.437 179.052 176.600 0.025 0.000 1.049 430 K CA 1.118 57.407 56.287 0.003 0.000 0.933 430 K CB -0.238 32.267 32.500 0.008 0.000 0.717 430 K HN 0.289 nan 8.250 nan 0.000 0.442 431 A N 0.576 123.381 122.820 -0.025 0.000 1.873 431 A HA -0.081 4.240 4.320 0.000 0.000 0.215 431 A C 2.201 179.793 177.584 0.012 0.000 1.186 431 A CA 1.359 53.386 52.037 -0.017 0.000 0.616 431 A CB -0.565 18.383 19.000 -0.087 0.000 0.823 431 A HN 0.150 nan 8.150 nan 0.000 0.442 432 V N 0.216 120.070 119.914 -0.101 0.000 2.343 432 V HA -0.328 3.792 4.120 0.000 0.000 0.247 432 V C 2.611 178.604 176.094 -0.168 0.000 1.051 432 V CA 2.303 64.508 62.300 -0.158 0.000 1.036 432 V CB -0.923 30.731 31.823 -0.280 0.000 0.654 432 V HN 0.648 nan 8.190 nan 0.000 0.451 433 Q N -1.319 118.438 119.800 -0.071 0.000 2.224 433 Q HA -0.197 4.144 4.340 0.000 0.000 0.203 433 Q C 2.294 178.361 176.000 0.112 0.000 0.970 433 Q CA 1.332 57.140 55.803 0.008 0.000 0.865 433 Q CB -0.219 28.540 28.738 0.035 0.000 0.922 433 Q HN 0.711 nan 8.270 nan 0.000 0.445 434 H N -0.134 118.973 119.070 0.061 0.000 2.363 434 H HA -0.100 4.456 4.556 0.000 0.000 0.301 434 H C 1.599 177.034 175.328 0.179 0.000 1.074 434 H CA 1.026 57.135 56.048 0.102 0.000 1.354 434 H CB -0.083 29.731 29.762 0.086 0.000 1.397 434 H HN 0.228 nan 8.280 nan 0.000 0.516 435 F N 0.632 120.712 119.950 0.217 0.000 2.494 435 F HA -0.195 4.332 4.527 0.000 0.000 0.298 435 F C 1.207 177.185 175.800 0.297 0.000 1.106 435 F CA 0.771 58.898 58.000 0.212 0.000 1.452 435 F CB -0.222 38.871 39.000 0.156 0.000 1.085 435 F HN 0.136 nan 8.300 nan 0.000 0.569 436 Y N -0.605 119.708 120.300 0.022 0.000 2.500 436 Y HA 0.109 4.659 4.550 0.000 0.000 0.284 436 Y C 2.122 177.966 175.900 -0.094 0.000 1.118 436 Y CA 0.378 58.423 58.100 -0.092 0.000 1.241 436 Y CB -1.061 37.398 38.460 -0.001 0.000 1.171 436 Y HN -0.015 nan 8.280 nan 0.000 0.540 437 N N 1.034 119.782 118.700 0.081 0.000 2.453 437 N HA -0.093 4.647 4.740 0.000 0.000 0.183 437 N C 1.644 177.119 175.510 -0.060 0.000 1.041 437 N CA 1.509 54.545 53.050 -0.022 0.000 0.900 437 N CB -0.066 38.368 38.487 -0.089 0.000 0.961 437 N HN 0.556 nan 8.380 nan 0.000 0.443 438 I N -1.568 118.974 120.570 -0.048 0.000 3.039 438 I HA 0.135 4.305 4.170 0.000 0.000 0.270 438 I C 2.027 178.108 176.117 -0.061 0.000 1.150 438 I CA 0.594 61.873 61.300 -0.036 0.000 1.448 438 I CB -0.258 37.763 38.000 0.036 0.000 1.197 438 I HN -0.229 nan 8.210 nan 0.000 0.450 439 K N 1.782 122.103 120.400 -0.132 0.000 2.209 439 K HA -0.131 4.189 4.320 0.000 0.000 0.204 439 K C 2.041 178.555 176.600 -0.142 0.000 1.048 439 K CA 2.000 58.166 56.287 -0.202 0.000 0.940 439 K CB -0.331 31.918 32.500 -0.418 0.000 0.729 439 K HN 0.502 nan 8.250 nan 0.000 0.451 440 L N 0.855 122.007 121.223 -0.119 0.000 2.034 440 L HA 0.051 4.391 4.340 0.000 0.000 0.203 440 L C 2.560 179.389 176.870 -0.068 0.000 1.074 440 L CA 2.388 57.169 54.840 -0.100 0.000 0.748 440 L CB -2.219 39.790 42.059 -0.084 0.000 0.905 440 L HN 0.538 nan 8.230 nan 0.000 0.439 441 E N 0.074 120.241 120.200 -0.054 0.000 2.501 441 E HA 0.231 4.581 4.350 0.000 0.000 0.203 441 E C 2.205 178.785 176.600 -0.034 0.000 1.072 441 E CA 1.244 57.620 56.400 -0.040 0.000 0.885 441 E CB -1.643 28.036 29.700 -0.034 0.000 0.813 441 E HN 2.357 nan 8.360 nan 0.000 0.556 442 G N -1.928 106.847 108.800 -0.042 0.000 2.160 442 G HA2 -0.194 3.766 3.960 0.000 0.000 0.251 442 G HA3 -0.194 3.766 3.960 0.000 0.000 0.251 442 G C 1.289 176.176 174.900 -0.021 0.000 1.008 442 G CA 1.445 46.525 45.100 -0.033 0.000 0.724 442 G HN 1.308 nan 8.290 nan 0.000 0.514 443 K N -0.892 119.497 120.400 -0.018 0.000 1.970 443 K HA 0.542 4.862 4.320 0.000 0.000 0.225 443 K C 2.192 178.795 176.600 0.005 0.000 1.045 443 K CA 2.618 58.905 56.287 0.000 0.000 1.002 443 K CB -0.853 31.655 32.500 0.014 0.000 0.743 443 K HN 1.968 nan 8.250 nan 0.000 0.445 444 V N 0.675 120.595 119.914 0.010 0.000 2.326 444 V HA 0.609 4.729 4.120 0.000 0.000 0.254 444 V C -1.023 175.071 176.094 0.002 0.000 1.022 444 V CA -0.433 61.875 62.300 0.015 0.000 1.074 444 V CB 0.320 32.165 31.823 0.036 0.000 1.305 444 V HN 0.687 nan 8.190 nan 0.000 0.506 445 P HA 1.026 nan 4.420 nan 0.000 0.348 445 P C 0.061 177.348 177.300 -0.022 0.000 1.239 445 P CA 2.017 65.097 63.100 -0.033 0.000 0.783 445 P CB 2.095 33.761 31.700 -0.056 0.000 1.515 446 M N -5.207 114.374 119.600 -0.031 0.000 4.199 446 M HA 0.274 4.754 4.480 0.000 0.000 0.533 446 M C 0.537 176.817 176.300 -0.032 0.000 1.750 446 M CA 1.514 56.800 55.300 -0.025 0.000 0.848 446 M CB -1.972 nan 32.600 nan 0.000 2.716 446 M HN 1.430 nan 8.290 nan 0.000 0.771 447 H N 0.000 119.044 119.070 -0.043 0.000 2.539 447 H HA 0.000 4.556 4.556 0.000 0.000 0.296 447 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 447 H CB 0.000 29.734 29.762 -0.046 0.000 1.292 447 H HN 0.000 nan 8.280 nan 0.000 0.496