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 3g4g_1_C DATA FIRST_RESID 191 DATA SEQUENCE NQVSEFISNT FLDXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXEDVLAK ELEDVNKWGL HVFRIAELSG NRPLTVIMHT DATA SEQUENCE IFQERDLLKT FKIPVDTLIT YLMTLEDHYH ADVAYHNNIH AADVVQSTHV DATA SEQUENCE LLSTPALEAV FTDLEILAAI FASAIHDVDH PGVSNQFLIN TNSELALMYN DATA SEQUENCE DSSVLENHHL AVGFKLLQEE NCDIFQNLTK KQRQSLRKMV IDIVLATDMS DATA SEQUENCE KHMNLLADLK TMVETKKVTS SGVLLLDNYS DRIQVLQNMV HCADLSNPTK DATA SEQUENCE PLQLYRQWTD RIMEEFFRQG DRERERGMEI SPMCDKHNAS VEKSQVGFID DATA SEQUENCE YIVHPLWETW ADLVHPDAQD ILDTLEDNRE WYQSTIPQAH 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 191 N HA 0.000 nan 4.740 nan 0.000 0.220 191 N C 0.000 175.543 175.510 0.055 0.000 1.280 191 N CA 0.000 53.074 53.050 0.039 0.000 0.885 191 N CB 0.000 38.509 38.487 0.037 0.000 1.341 192 Q N 1.291 121.128 119.800 0.062 0.000 2.096 192 Q HA -0.051 4.288 4.340 -0.001 0.000 0.204 192 Q C 2.047 178.119 176.000 0.118 0.000 0.982 192 Q CA 2.040 57.891 55.803 0.080 0.000 0.850 192 Q CB 0.140 28.918 28.738 0.066 0.000 0.901 192 Q HN 0.297 nan 8.270 nan 0.000 0.422 193 V N 0.011 119.987 119.914 0.104 0.000 2.261 193 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 193 V C 2.334 178.522 176.094 0.158 0.000 1.047 193 V CA 2.005 64.391 62.300 0.144 0.000 1.015 193 V CB -0.686 31.207 31.823 0.117 0.000 0.642 193 V HN 0.366 nan 8.190 nan 0.000 0.446 194 S N -0.758 114.984 115.700 0.070 0.000 2.370 194 S HA -0.272 4.197 4.470 -0.001 0.000 0.226 194 S C 1.956 176.591 174.600 0.058 0.000 1.033 194 S CA 2.245 60.456 58.200 0.019 0.000 1.011 194 S CB -0.226 62.968 63.200 -0.010 0.000 0.852 194 S HN 0.727 nan 8.310 nan 0.000 0.457 195 E N -0.664 119.584 120.200 0.080 0.000 2.112 195 E HA -0.004 4.345 4.350 -0.001 0.000 0.190 195 E C 1.696 178.344 176.600 0.079 0.000 0.979 195 E CA 0.985 57.424 56.400 0.065 0.000 0.814 195 E CB -0.233 29.502 29.700 0.057 0.000 0.762 195 E HN 0.683 nan 8.360 nan 0.000 0.460 196 F N 1.311 121.262 119.950 0.002 0.000 2.075 196 F HA -0.195 4.331 4.527 -0.001 0.000 0.297 196 F C 1.955 177.762 175.800 0.012 0.000 1.113 196 F CA 1.459 59.445 58.000 -0.023 0.000 1.218 196 F CB -0.078 38.921 39.000 -0.002 0.000 0.984 196 F HN -0.091 nan 8.300 nan 0.000 0.472 197 I N -0.194 120.492 120.570 0.193 0.000 2.163 197 I HA -0.347 3.823 4.170 -0.001 0.000 0.243 197 I C 2.786 178.959 176.117 0.094 0.000 1.085 197 I CA 1.603 63.047 61.300 0.240 0.000 1.347 197 I CB -0.802 37.410 38.000 0.353 0.000 1.044 197 I HN 0.327 nan 8.210 nan 0.000 0.408 198 S N 1.371 117.101 115.700 0.050 0.000 2.374 198 S HA -0.215 4.254 4.470 -0.001 0.000 0.227 198 S C 1.614 176.185 174.600 -0.048 0.000 1.037 198 S CA 1.824 60.036 58.200 0.020 0.000 1.024 198 S CB -0.361 62.846 63.200 0.012 0.000 0.861 198 S HN 0.453 nan 8.310 nan 0.000 0.456 199 N N -0.096 118.523 118.700 -0.136 0.000 2.322 199 N HA 0.118 4.857 4.740 -0.001 0.000 0.194 199 N C 0.639 175.952 175.510 -0.329 0.000 1.126 199 N CA 0.679 53.618 53.050 -0.184 0.000 0.845 199 N CB 0.397 38.790 38.487 -0.157 0.000 0.976 199 N HN 0.473 nan 8.380 nan 0.000 0.475 200 T N -1.043 113.216 114.554 -0.491 0.000 3.098 200 T HA 0.213 4.562 4.350 -0.001 0.000 0.246 200 T C 0.913 175.207 174.700 -0.677 0.000 0.983 200 T CA 0.096 61.700 62.100 -0.826 0.000 1.094 200 T CB 0.080 67.978 68.868 -1.617 0.000 1.035 200 T HN 0.069 nan 8.240 nan 0.000 0.456 201 F N 1.508 121.414 119.950 -0.072 0.000 2.641 201 F HA 0.504 5.031 4.527 -0.001 0.000 0.302 201 F C 0.149 176.009 175.800 0.101 0.000 1.098 201 F CA -0.328 57.704 58.000 0.054 0.000 1.318 201 F CB 0.130 39.159 39.000 0.048 0.000 1.035 201 F HN -0.072 nan 8.300 nan 0.000 0.551 202 L N -0.677 120.629 121.223 0.138 0.000 2.354 202 L HA 0.515 4.854 4.340 -0.001 0.000 0.269 202 L C -0.677 176.224 176.870 0.050 0.000 1.005 202 L CA -1.042 53.863 54.840 0.108 0.000 0.819 202 L CB 1.760 43.868 42.059 0.082 0.000 1.311 202 L HN -0.199 nan 8.230 nan 0.000 0.423 256 D N 0.462 120.862 120.400 -0.001 0.000 2.183 256 D HA -0.024 4.616 4.640 -0.001 0.000 0.203 256 D C 1.985 178.284 176.300 -0.000 0.000 0.969 256 D CA 1.959 55.960 54.000 0.001 0.000 0.842 256 D CB 0.527 41.326 40.800 -0.001 0.000 0.957 256 D HN 0.421 nan 8.370 nan 0.000 0.484 257 V N 0.453 120.364 119.914 -0.005 0.000 2.307 257 V HA -0.160 3.960 4.120 -0.001 0.000 0.245 257 V C 2.424 178.514 176.094 -0.007 0.000 1.045 257 V CA 1.043 63.338 62.300 -0.009 0.000 1.024 257 V CB -0.807 31.006 31.823 -0.016 0.000 0.651 257 V HN 0.188 nan 8.190 nan 0.000 0.449 258 L N 1.539 122.760 121.223 -0.004 0.000 2.042 258 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 258 L C 2.445 179.320 176.870 0.009 0.000 1.076 258 L CA 2.431 57.271 54.840 -0.000 0.000 0.749 258 L CB -1.020 41.038 42.059 -0.002 0.000 0.893 258 L HN 0.232 nan 8.230 nan 0.000 0.432 259 A N -0.920 121.907 122.820 0.012 0.000 1.969 259 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 259 A C 2.293 179.889 177.584 0.021 0.000 1.169 259 A CA 1.687 53.737 52.037 0.022 0.000 0.635 259 A CB -0.446 18.568 19.000 0.023 0.000 0.810 259 A HN 0.529 nan 8.150 nan 0.000 0.445 260 K N -0.394 120.014 120.400 0.014 0.000 2.155 260 K HA -0.060 4.259 4.320 -0.001 0.000 0.203 260 K C 1.942 178.552 176.600 0.016 0.000 1.052 260 K CA 1.123 57.418 56.287 0.013 0.000 0.948 260 K CB -0.036 32.467 32.500 0.005 0.000 0.728 260 K HN 0.404 nan 8.250 nan 0.000 0.448 261 E N 0.944 121.151 120.200 0.012 0.000 2.072 261 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 261 E C 1.905 178.525 176.600 0.034 0.000 0.985 261 E CA 0.837 57.249 56.400 0.019 0.000 0.801 261 E CB 0.016 29.721 29.700 0.008 0.000 0.750 261 E HN 0.291 nan 8.360 nan 0.000 0.452 262 L N 0.928 122.169 121.223 0.029 0.000 2.450 262 L HA -0.130 4.209 4.340 -0.001 0.000 0.224 262 L C 1.851 178.746 176.870 0.042 0.000 1.149 262 L CA 0.599 55.459 54.840 0.034 0.000 0.816 262 L CB -0.206 41.872 42.059 0.033 0.000 0.932 262 L HN 0.066 nan 8.230 nan 0.000 0.449 263 E N -0.122 120.103 120.200 0.042 0.000 2.472 263 E HA -0.169 4.180 4.350 -0.001 0.000 0.200 263 E C 0.369 177.004 176.600 0.059 0.000 1.046 263 E CA 0.506 56.934 56.400 0.047 0.000 0.871 263 E CB 0.089 29.812 29.700 0.039 0.000 0.806 263 E HN 0.440 nan 8.360 nan 0.000 0.533 264 D N -0.487 119.952 120.400 0.064 0.000 2.388 264 D HA -0.018 4.622 4.640 -0.001 0.000 0.221 264 D C 1.232 177.584 176.300 0.086 0.000 1.133 264 D CA 0.000 54.046 54.000 0.076 0.000 0.831 264 D CB 0.620 41.471 40.800 0.084 0.000 0.962 264 D HN -0.039 nan 8.370 nan 0.000 0.502 265 V N 0.810 120.779 119.914 0.091 0.000 2.594 265 V HA -0.175 3.944 4.120 -0.001 0.000 0.253 265 V C 1.003 177.231 176.094 0.224 0.000 1.069 265 V CA 1.480 63.849 62.300 0.115 0.000 1.082 265 V CB -0.126 31.737 31.823 0.066 0.000 0.680 265 V HN 0.200 nan 8.190 nan 0.000 0.469 266 N N 0.157 118.973 118.700 0.194 0.000 2.322 266 N HA 0.117 4.856 4.740 -0.001 0.000 0.194 266 N C 0.092 175.680 175.510 0.129 0.000 1.126 266 N CA 0.237 53.385 53.050 0.164 0.000 0.845 266 N CB 0.236 38.794 38.487 0.119 0.000 0.976 266 N HN 0.520 nan 8.380 nan 0.000 0.475 267 K N -0.074 120.408 120.400 0.136 0.000 2.244 267 K HA 0.168 4.488 4.320 -0.001 0.000 0.260 267 K C -0.486 176.217 176.600 0.173 0.000 0.951 267 K CA -0.678 55.697 56.287 0.145 0.000 0.826 267 K CB 1.788 34.352 32.500 0.107 0.000 1.108 267 K HN 0.072 nan 8.250 nan 0.000 0.433 268 W N 2.721 124.021 121.300 0.001 0.000 2.347 268 W HA 0.028 4.687 4.660 -0.001 0.000 0.333 268 W C 0.563 177.066 176.519 -0.028 0.000 1.383 268 W CA 1.766 59.099 57.345 -0.019 0.000 1.283 268 W CB 0.506 29.942 29.460 -0.040 0.000 1.253 268 W HN 0.976 nan 8.180 nan 0.000 0.563 269 G N 4.355 112.999 108.800 -0.260 0.000 2.131 269 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.201 269 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.201 269 G C -0.389 174.415 174.900 -0.161 0.000 1.000 269 G CA -0.249 44.741 45.100 -0.183 0.000 0.680 269 G HN 0.602 nan 8.290 nan 0.000 0.514 270 L N 1.975 123.129 121.223 -0.115 0.000 2.593 270 L HA 0.178 4.518 4.340 -0.001 0.000 0.287 270 L C 0.875 177.693 176.870 -0.086 0.000 1.243 270 L CA 0.184 54.991 54.840 -0.055 0.000 0.890 270 L CB 0.014 42.050 42.059 -0.039 0.000 1.134 270 L HN 0.348 nan 8.230 nan 0.000 0.502 271 H N 5.627 124.685 119.070 -0.019 0.000 3.198 271 H HA 0.020 4.575 4.556 -0.001 0.000 0.255 271 H C 1.081 176.383 175.328 -0.043 0.000 1.729 271 H CA 0.177 56.224 56.048 -0.001 0.000 1.495 271 H CB 0.562 30.332 29.762 0.015 0.000 1.807 271 H HN 0.680 nan 8.280 nan 0.000 0.554 272 V N 2.878 122.751 119.914 -0.069 0.000 2.667 272 V HA -0.218 3.901 4.120 -0.001 0.000 0.252 272 V C 1.451 177.387 176.094 -0.264 0.000 1.065 272 V CA 1.434 63.612 62.300 -0.204 0.000 1.083 272 V CB -0.460 31.185 31.823 -0.297 0.000 0.692 272 V HN 0.410 nan 8.190 nan 0.000 0.468 273 F N 0.265 120.181 119.950 -0.057 0.000 2.206 273 F HA 0.011 4.538 4.527 -0.001 0.000 0.298 273 F C 2.552 178.319 175.800 -0.055 0.000 1.090 273 F CA 1.279 59.218 58.000 -0.102 0.000 1.323 273 F CB -0.571 38.324 39.000 -0.175 0.000 1.028 273 F HN 0.036 nan 8.300 nan 0.000 0.492 274 R N 0.331 120.923 120.500 0.152 0.000 2.073 274 R HA -0.129 4.211 4.340 -0.001 0.000 0.234 274 R C 2.248 178.563 176.300 0.025 0.000 1.134 274 R CA 1.610 57.747 56.100 0.062 0.000 0.952 274 R CB -0.873 29.442 30.300 0.026 0.000 0.850 274 R HN 0.298 nan 8.270 nan 0.000 0.433 275 I N 0.762 121.342 120.570 0.017 0.000 2.423 275 I HA -0.271 3.898 4.170 -0.001 0.000 0.254 275 I C 2.506 178.613 176.117 -0.017 0.000 1.151 275 I CA 1.176 62.472 61.300 -0.006 0.000 1.421 275 I CB -0.220 37.770 38.000 -0.017 0.000 1.079 275 I HN 0.192 nan 8.210 nan 0.000 0.431 276 A N 0.064 122.874 122.820 -0.017 0.000 1.897 276 A HA -0.162 4.157 4.320 -0.001 0.000 0.215 276 A C 2.244 179.827 177.584 -0.002 0.000 1.181 276 A CA 1.278 53.305 52.037 -0.017 0.000 0.620 276 A CB -0.398 18.595 19.000 -0.012 0.000 0.821 276 A HN 0.391 nan 8.150 nan 0.000 0.443 277 E N 0.044 120.250 120.200 0.010 0.000 2.028 277 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 277 E C 1.760 178.355 176.600 -0.008 0.000 0.988 277 E CA 1.140 57.541 56.400 0.001 0.000 0.799 277 E CB -0.332 29.369 29.700 0.002 0.000 0.755 277 E HN 0.591 nan 8.360 nan 0.000 0.447 278 L N 1.064 122.282 121.223 -0.009 0.000 2.549 278 L HA -0.071 4.268 4.340 -0.001 0.000 0.229 278 L C 2.041 178.903 176.870 -0.014 0.000 1.158 278 L CA 0.724 55.557 54.840 -0.013 0.000 0.842 278 L CB -0.216 41.835 42.059 -0.012 0.000 0.952 278 L HN 0.127 nan 8.230 nan 0.000 0.452 279 S N -1.875 113.816 115.700 -0.015 0.000 2.701 279 S HA 0.274 4.743 4.470 -0.001 0.000 0.242 279 S C 1.196 175.783 174.600 -0.022 0.000 1.025 279 S CA 0.198 58.386 58.200 -0.020 0.000 1.016 279 S CB 0.839 64.026 63.200 -0.022 0.000 0.977 279 S HN 0.389 nan 8.310 nan 0.000 0.546 280 G N 2.252 111.041 108.800 -0.018 0.000 2.246 280 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.273 280 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.273 280 G C 0.221 175.111 174.900 -0.018 0.000 1.055 280 G CA 0.116 45.205 45.100 -0.017 0.000 0.851 280 G HN 1.109 nan 8.290 nan 0.000 0.500 281 N N -1.512 117.177 118.700 -0.017 0.000 2.756 281 N HA -0.177 4.562 4.740 -0.001 0.000 0.248 281 N C 0.648 176.141 175.510 -0.028 0.000 1.062 281 N CA 1.400 54.439 53.050 -0.018 0.000 0.696 281 N CB -0.342 38.140 38.487 -0.009 0.000 0.946 281 N HN 0.654 nan 8.380 nan 0.000 0.548 282 R N -0.241 120.238 120.500 -0.034 0.000 2.881 282 R HA 0.265 4.605 4.340 -0.001 0.000 0.331 282 R C -1.818 174.452 176.300 -0.050 0.000 1.207 282 R CA -1.044 55.030 56.100 -0.043 0.000 1.265 282 R CB 0.741 31.017 30.300 -0.040 0.000 1.351 282 R HN 0.337 nan 8.270 nan 0.000 0.613 283 P HA -0.119 nan 4.420 nan 0.000 0.220 283 P C 1.410 178.663 177.300 -0.079 0.000 1.152 283 P CA 0.366 63.424 63.100 -0.070 0.000 0.812 283 P CB 0.441 32.085 31.700 -0.093 0.000 0.792 284 L N 0.425 121.585 121.223 -0.105 0.000 1.994 284 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 284 L C 2.268 179.106 176.870 -0.053 0.000 1.071 284 L CA 2.342 57.117 54.840 -0.108 0.000 0.745 284 L CB -1.840 40.119 42.059 -0.166 0.000 0.892 284 L HN -0.071 nan 8.230 nan 0.000 0.431 285 T N -0.703 113.823 114.554 -0.047 0.000 2.684 285 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 285 T C 1.910 176.614 174.700 0.007 0.000 1.036 285 T CA 2.108 64.191 62.100 -0.029 0.000 1.148 285 T CB -0.534 68.306 68.868 -0.047 0.000 0.863 285 T HN 0.422 nan 8.240 nan 0.000 0.436 286 V N -0.367 119.547 119.914 -0.000 0.000 2.488 286 V HA 0.061 4.180 4.120 -0.001 0.000 0.246 286 V C 2.225 178.354 176.094 0.058 0.000 1.046 286 V CA 1.046 63.368 62.300 0.035 0.000 1.053 286 V CB -0.907 30.921 31.823 0.008 0.000 0.679 286 V HN 0.439 nan 8.190 nan 0.000 0.458 287 I N -0.497 120.082 120.570 0.015 0.000 2.202 287 I HA -0.160 4.009 4.170 -0.001 0.000 0.242 287 I C 2.913 179.044 176.117 0.024 0.000 1.091 287 I CA 1.898 63.198 61.300 -0.001 0.000 1.368 287 I CB -0.301 37.678 38.000 -0.035 0.000 1.058 287 I HN 0.244 nan 8.210 nan 0.000 0.410 288 M N -0.212 119.418 119.600 0.050 0.000 2.065 288 M HA -0.287 4.192 4.480 -0.001 0.000 0.259 288 M C 2.518 178.915 176.300 0.162 0.000 1.069 288 M CA 2.027 57.399 55.300 0.120 0.000 1.110 288 M CB -1.518 31.126 32.600 0.072 0.000 1.328 288 M HN 0.320 nan 8.290 nan 0.000 0.405 289 H N 0.152 119.225 119.070 0.006 0.000 2.352 289 H HA -0.114 4.442 4.556 -0.001 0.000 0.299 289 H C 1.729 177.100 175.328 0.071 0.000 1.097 289 H CA 2.641 58.694 56.048 0.009 0.000 1.311 289 H CB -0.128 29.620 29.762 -0.024 0.000 1.377 289 H HN 0.316 nan 8.280 nan 0.000 0.504 290 T N 0.509 115.060 114.554 -0.006 0.000 2.746 290 T HA -0.132 4.217 4.350 -0.001 0.000 0.267 290 T C 2.193 176.843 174.700 -0.085 0.000 1.039 290 T CA 1.662 63.722 62.100 -0.065 0.000 1.142 290 T CB -0.268 68.593 68.868 -0.013 0.000 0.866 290 T HN 0.304 nan 8.240 nan 0.000 0.444 291 I N -0.068 120.458 120.570 -0.072 0.000 2.226 291 I HA -0.115 4.055 4.170 -0.001 0.000 0.245 291 I C 2.020 178.123 176.117 -0.023 0.000 1.100 291 I CA 1.308 62.504 61.300 -0.174 0.000 1.374 291 I CB -0.337 37.508 38.000 -0.259 0.000 1.057 291 I HN 0.130 nan 8.210 nan 0.000 0.413 292 F N 0.788 120.681 119.950 -0.096 0.000 2.171 292 F HA -0.211 4.316 4.527 -0.001 0.000 0.300 292 F C 2.714 178.473 175.800 -0.070 0.000 1.090 292 F CA 1.264 59.241 58.000 -0.039 0.000 1.293 292 F CB -0.547 38.446 39.000 -0.012 0.000 1.013 292 F HN 0.075 nan 8.300 nan 0.000 0.486 293 Q N 0.025 119.833 119.800 0.013 0.000 2.050 293 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 293 Q C 2.225 178.216 176.000 -0.014 0.000 0.980 293 Q CA 1.715 57.485 55.803 -0.055 0.000 0.840 293 Q CB -0.639 27.993 28.738 -0.176 0.000 0.898 293 Q HN 0.430 nan 8.270 nan 0.000 0.424 294 E N 0.681 120.872 120.200 -0.014 0.000 2.150 294 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 294 E C 1.366 177.988 176.600 0.037 0.000 0.985 294 E CA 0.938 57.350 56.400 0.021 0.000 0.814 294 E CB 0.142 29.867 29.700 0.042 0.000 0.752 294 E HN 0.147 nan 8.360 nan 0.000 0.466 295 R N -0.096 120.416 120.500 0.020 0.000 2.359 295 R HA 0.063 4.402 4.340 -0.001 0.000 0.231 295 R C -0.038 176.258 176.300 -0.005 0.000 0.913 295 R CA 0.566 56.674 56.100 0.014 0.000 1.075 295 R CB 0.330 30.623 30.300 -0.012 0.000 1.087 295 R HN 0.074 nan 8.270 nan 0.000 0.515 296 D N 0.229 120.633 120.400 0.006 0.000 2.911 296 D HA -0.186 4.453 4.640 -0.001 0.000 0.227 296 D C 0.545 176.853 176.300 0.013 0.000 1.164 296 D CA 0.502 54.507 54.000 0.008 0.000 0.782 296 D CB -1.024 39.770 40.800 -0.010 0.000 1.094 296 D HN 0.262 nan 8.370 nan 0.000 0.425 297 L N -0.685 120.564 121.223 0.044 0.000 2.201 297 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 297 L C 2.396 179.427 176.870 0.267 0.000 1.105 297 L CA 0.630 55.545 54.840 0.125 0.000 0.775 297 L CB -0.206 41.794 42.059 -0.098 0.000 0.913 297 L HN 0.191 nan 8.230 nan 0.000 0.440 298 L N -0.246 121.126 121.223 0.247 0.000 2.056 298 L HA -0.201 4.139 4.340 -0.001 0.000 0.207 298 L C 2.594 179.538 176.870 0.122 0.000 1.078 298 L CA 1.540 56.506 54.840 0.211 0.000 0.749 298 L CB -0.516 41.638 42.059 0.160 0.000 0.901 298 L HN 0.139 nan 8.230 nan 0.000 0.433 299 K N -0.753 119.684 120.400 0.062 0.000 2.062 299 K HA -0.114 4.206 4.320 -0.001 0.000 0.205 299 K C 2.030 178.602 176.600 -0.045 0.000 1.051 299 K CA 1.526 57.821 56.287 0.012 0.000 0.941 299 K CB 0.003 32.501 32.500 -0.003 0.000 0.719 299 K HN 0.197 nan 8.250 nan 0.000 0.440 300 T N 0.068 114.545 114.554 -0.128 0.000 2.821 300 T HA -0.068 4.281 4.350 -0.001 0.000 0.267 300 T C 0.756 175.165 174.700 -0.485 0.000 1.046 300 T CA 1.107 62.981 62.100 -0.376 0.000 1.139 300 T CB -0.085 68.405 68.868 -0.630 0.000 0.871 300 T HN 0.128 nan 8.240 nan 0.000 0.454 301 F N 0.768 120.758 119.950 0.067 0.000 2.654 301 F HA 0.418 4.945 4.527 -0.001 0.000 0.303 301 F C 0.666 176.513 175.800 0.080 0.000 1.099 301 F CA -0.945 57.103 58.000 0.081 0.000 1.270 301 F CB -0.221 38.850 39.000 0.118 0.000 1.024 301 F HN -0.094 nan 8.300 nan 0.000 0.548 302 K N 1.162 121.659 120.400 0.161 0.000 3.278 302 K HA -0.213 4.106 4.320 -0.001 0.000 0.270 302 K C -0.422 176.253 176.600 0.126 0.000 0.955 302 K CA 0.339 56.694 56.287 0.115 0.000 0.723 302 K CB -1.823 30.729 32.500 0.087 0.000 1.382 302 K HN 0.338 nan 8.250 nan 0.000 0.461 303 I N 1.567 122.228 120.570 0.153 0.000 2.337 303 I HA 0.142 4.311 4.170 -0.001 0.000 0.291 303 I C -1.853 174.310 176.117 0.076 0.000 1.046 303 I CA -2.418 58.950 61.300 0.113 0.000 1.324 303 I CB 0.448 38.535 38.000 0.145 0.000 1.409 303 I HN -0.099 nan 8.210 nan 0.000 0.494 304 P HA -0.034 nan 4.420 nan 0.000 0.267 304 P C 0.886 178.205 177.300 0.032 0.000 1.205 304 P CA 0.001 63.124 63.100 0.038 0.000 0.765 304 P CB 1.080 32.794 31.700 0.025 0.000 0.828 305 V N 3.371 123.314 119.914 0.049 0.000 2.469 305 V HA -0.263 3.857 4.120 -0.001 0.000 0.251 305 V C 1.572 177.682 176.094 0.026 0.000 1.064 305 V CA 2.671 65.008 62.300 0.062 0.000 1.066 305 V CB -0.837 31.047 31.823 0.101 0.000 0.667 305 V HN 0.607 nan 8.190 nan 0.000 0.461 306 D N -1.430 118.978 120.400 0.014 0.000 2.117 306 D HA -0.164 4.476 4.640 -0.001 0.000 0.198 306 D C 2.017 178.315 176.300 -0.004 0.000 0.982 306 D CA 1.817 55.817 54.000 -0.001 0.000 0.828 306 D CB -1.044 39.757 40.800 0.002 0.000 0.967 306 D HN 0.468 nan 8.370 nan 0.000 0.464 307 T N 1.183 115.735 114.554 -0.002 0.000 2.708 307 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 307 T C 1.930 176.621 174.700 -0.015 0.000 1.037 307 T CA 1.061 63.155 62.100 -0.009 0.000 1.146 307 T CB -0.449 68.405 68.868 -0.023 0.000 0.865 307 T HN 0.062 nan 8.240 nan 0.000 0.435 308 L N 1.105 122.303 121.223 -0.041 0.000 2.012 308 L HA -0.069 4.271 4.340 -0.001 0.000 0.210 308 L C 2.048 178.897 176.870 -0.034 0.000 1.073 308 L CA 1.612 56.403 54.840 -0.082 0.000 0.748 308 L CB -0.707 41.267 42.059 -0.141 0.000 0.891 308 L HN 0.141 nan 8.230 nan 0.000 0.431 309 I N -0.586 119.965 120.570 -0.031 0.000 2.226 309 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 309 I C 2.387 178.485 176.117 -0.031 0.000 1.100 309 I CA 1.644 62.914 61.300 -0.049 0.000 1.374 309 I CB -1.975 35.976 38.000 -0.081 0.000 1.057 309 I HN 0.302 nan 8.210 nan 0.000 0.413 310 T N 0.050 114.599 114.554 -0.009 0.000 2.777 310 T HA -0.222 4.127 4.350 -0.001 0.000 0.266 310 T C 1.884 176.588 174.700 0.007 0.000 1.040 310 T CA 1.362 63.461 62.100 -0.000 0.000 1.141 310 T CB -0.539 68.337 68.868 0.014 0.000 0.868 310 T HN 0.326 nan 8.240 nan 0.000 0.444 311 Y N 1.822 122.085 120.300 -0.063 0.000 2.163 311 Y HA -0.027 4.522 4.550 -0.001 0.000 0.288 311 Y C 2.011 177.886 175.900 -0.041 0.000 1.136 311 Y CA 1.073 59.137 58.100 -0.061 0.000 1.147 311 Y CB -0.503 37.895 38.460 -0.104 0.000 0.987 311 Y HN 0.083 nan 8.280 nan 0.000 0.509 312 L N -0.585 120.600 121.223 -0.063 0.000 2.042 312 L HA -0.288 4.051 4.340 -0.001 0.000 0.210 312 L C 2.485 179.276 176.870 -0.132 0.000 1.076 312 L CA 1.314 56.089 54.840 -0.108 0.000 0.749 312 L CB -0.580 41.459 42.059 -0.034 0.000 0.893 312 L HN 0.329 nan 8.230 nan 0.000 0.432 313 M N -0.915 118.628 119.600 -0.095 0.000 2.159 313 M HA -0.150 4.329 4.480 -0.001 0.000 0.263 313 M C 2.288 178.550 176.300 -0.064 0.000 1.063 313 M CA 1.763 57.022 55.300 -0.068 0.000 1.110 313 M CB -1.374 31.196 32.600 -0.050 0.000 1.374 313 M HN 0.252 nan 8.290 nan 0.000 0.411 314 T N 1.321 115.812 114.554 -0.105 0.000 2.812 314 T HA -0.074 4.276 4.350 -0.001 0.000 0.264 314 T C 1.848 176.542 174.700 -0.009 0.000 1.042 314 T CA 0.873 62.943 62.100 -0.050 0.000 1.140 314 T CB -0.287 68.522 68.868 -0.099 0.000 0.870 314 T HN 0.230 nan 8.240 nan 0.000 0.445 315 L N 1.609 122.673 121.223 -0.265 0.000 1.994 315 L HA -0.028 4.311 4.340 -0.001 0.000 0.208 315 L C 2.427 179.345 176.870 0.080 0.000 1.071 315 L CA 2.005 56.715 54.840 -0.218 0.000 0.745 315 L CB -0.699 41.114 42.059 -0.410 0.000 0.892 315 L HN 0.230 nan 8.230 nan 0.000 0.431 316 E N -0.770 119.462 120.200 0.054 0.000 2.118 316 E HA -0.266 4.083 4.350 -0.001 0.000 0.195 316 E C 1.611 178.299 176.600 0.147 0.000 0.992 316 E CA 1.550 58.020 56.400 0.118 0.000 0.804 316 E CB -0.088 29.612 29.700 0.001 0.000 0.741 316 E HN 0.561 nan 8.360 nan 0.000 0.458 317 D N -0.802 119.647 120.400 0.082 0.000 2.310 317 D HA -0.104 4.536 4.640 -0.001 0.000 0.212 317 D C 0.736 177.006 176.300 -0.050 0.000 0.965 317 D CA 0.897 54.899 54.000 0.004 0.000 0.879 317 D CB -0.062 40.701 40.800 -0.062 0.000 0.921 317 D HN 0.382 nan 8.370 nan 0.000 0.510 318 H N -1.749 117.351 119.070 0.050 0.000 2.517 318 H HA 0.154 4.710 4.556 -0.001 0.000 0.282 318 H C -0.500 174.844 175.328 0.026 0.000 1.023 318 H CA -0.089 55.976 56.048 0.028 0.000 1.169 318 H CB -0.001 29.724 29.762 -0.061 0.000 1.454 318 H HN 0.056 nan 8.280 nan 0.000 0.556 319 Y N 0.645 121.033 120.300 0.146 0.000 2.320 319 Y HA 0.165 4.714 4.550 -0.001 0.000 0.334 319 Y C 0.416 176.446 175.900 0.217 0.000 1.055 319 Y CA -0.663 57.514 58.100 0.127 0.000 1.143 319 Y CB 0.562 39.044 38.460 0.037 0.000 1.193 319 Y HN 0.257 nan 8.280 nan 0.000 0.477 320 H N 2.857 122.041 119.070 0.191 0.000 2.899 320 H HA 0.143 4.698 4.556 -0.001 0.000 0.303 320 H C 0.826 176.222 175.328 0.113 0.000 1.042 320 H CA -0.045 56.078 56.048 0.126 0.000 1.479 320 H CB 1.223 31.063 29.762 0.129 0.000 1.493 320 H HN 1.040 nan 8.280 nan 0.000 0.534 321 A N 4.609 127.531 122.820 0.170 0.000 1.870 321 A HA -0.343 3.977 4.320 -0.001 0.000 0.219 321 A C 2.159 179.806 177.584 0.106 0.000 1.286 321 A CA 2.206 54.303 52.037 0.100 0.000 0.682 321 A CB -0.634 18.392 19.000 0.042 0.000 0.844 321 A HN 0.976 nan 8.150 nan 0.000 0.460 322 D N -0.135 120.323 120.400 0.098 0.000 2.172 322 D HA -0.108 4.531 4.640 -0.001 0.000 0.196 322 D C 0.801 177.173 176.300 0.119 0.000 0.999 322 D CA 1.286 55.342 54.000 0.093 0.000 0.856 322 D CB -1.205 39.645 40.800 0.083 0.000 0.934 322 D HN 0.241 nan 8.370 nan 0.000 0.453 323 V N 1.391 121.408 119.914 0.172 0.000 2.585 323 V HA 0.208 4.327 4.120 -0.001 0.000 0.296 323 V C 1.658 177.828 176.094 0.126 0.000 1.035 323 V CA 0.282 62.684 62.300 0.169 0.000 1.084 323 V CB 1.129 33.083 31.823 0.219 0.000 0.953 323 V HN 0.318 nan 8.190 nan 0.000 0.483 324 A N 3.790 126.672 122.820 0.104 0.000 1.930 324 A HA -0.066 4.253 4.320 -0.001 0.000 0.215 324 A C 1.737 179.384 177.584 0.105 0.000 1.176 324 A CA 1.292 53.377 52.037 0.079 0.000 0.632 324 A CB -0.236 18.792 19.000 0.046 0.000 0.819 324 A HN 0.930 nan 8.150 nan 0.000 0.445 325 Y N -0.977 119.274 120.300 -0.082 0.000 2.576 325 Y HA 0.233 4.783 4.550 -0.001 0.000 0.282 325 Y C 0.665 176.427 175.900 -0.230 0.000 1.139 325 Y CA 0.367 58.355 58.100 -0.187 0.000 1.265 325 Y CB 0.274 38.449 38.460 -0.474 0.000 1.376 325 Y HN 0.356 nan 8.280 nan 0.000 0.511 326 H N 2.063 121.102 119.070 -0.050 0.000 2.970 326 H HA 0.209 4.765 4.556 -0.001 0.000 0.226 326 H C -0.717 174.652 175.328 0.069 0.000 1.909 326 H CA -0.225 55.755 56.048 -0.115 0.000 1.388 326 H CB -0.818 28.696 29.762 -0.414 0.000 1.773 326 H HN 0.387 nan 8.280 nan 0.000 0.559 327 N N -0.719 118.058 118.700 0.128 0.000 3.201 327 N HA 0.026 4.765 4.740 -0.001 0.000 0.344 327 N C 1.027 176.447 175.510 -0.149 0.000 1.465 327 N CA -0.982 52.161 53.050 0.155 0.000 0.731 327 N CB 0.259 38.815 38.487 0.116 0.000 1.677 327 N HN 0.134 nan 8.380 nan 0.000 0.631 328 N N 0.182 118.742 118.700 -0.234 0.000 2.289 328 N HA -0.128 4.611 4.740 -0.001 0.000 0.184 328 N C 1.211 176.510 175.510 -0.352 0.000 1.016 328 N CA 1.209 53.947 53.050 -0.519 0.000 0.872 328 N CB -0.497 37.840 38.487 -0.251 0.000 0.973 328 N HN 0.677 nan 8.380 nan 0.000 0.433 329 I N 0.328 120.800 120.570 -0.164 0.000 2.353 329 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 329 I C 2.642 178.731 176.117 -0.046 0.000 1.119 329 I CA 1.303 62.544 61.300 -0.098 0.000 1.417 329 I CB -0.561 37.413 38.000 -0.045 0.000 1.078 329 I HN 0.162 nan 8.210 nan 0.000 0.421 330 H N 1.793 120.761 119.070 -0.170 0.000 2.321 330 H HA -0.094 4.461 4.556 -0.001 0.000 0.300 330 H C 2.197 177.340 175.328 -0.310 0.000 1.087 330 H CA 1.700 57.509 56.048 -0.398 0.000 1.319 330 H CB -0.177 29.213 29.762 -0.619 0.000 1.379 330 H HN 0.235 nan 8.280 nan 0.000 0.501 331 A N 1.103 123.602 122.820 -0.534 0.000 1.903 331 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 331 A C 2.667 180.044 177.584 -0.345 0.000 1.191 331 A CA 2.440 54.170 52.037 -0.511 0.000 0.638 331 A CB -1.543 16.927 19.000 -0.884 0.000 0.823 331 A HN 0.678 nan 8.150 nan 0.000 0.451 332 A N -0.519 122.113 122.820 -0.314 0.000 1.930 332 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 332 A C 1.849 179.315 177.584 -0.197 0.000 1.175 332 A CA 2.054 53.967 52.037 -0.208 0.000 0.627 332 A CB -0.620 18.274 19.000 -0.177 0.000 0.815 332 A HN 0.553 nan 8.150 nan 0.000 0.443 333 D N -0.282 119.972 120.400 -0.244 0.000 2.097 333 D HA -0.125 4.514 4.640 -0.001 0.000 0.195 333 D C 1.794 177.920 176.300 -0.290 0.000 0.989 333 D CA 1.680 55.525 54.000 -0.258 0.000 0.827 333 D CB -0.112 40.507 40.800 -0.301 0.000 0.966 333 D HN 0.151 nan 8.370 nan 0.000 0.456 334 V N -0.170 119.533 119.914 -0.350 0.000 2.358 334 V HA -0.170 3.949 4.120 -0.001 0.000 0.246 334 V C 2.671 178.659 176.094 -0.177 0.000 1.047 334 V CA 1.105 63.227 62.300 -0.297 0.000 1.035 334 V CB -0.333 31.247 31.823 -0.406 0.000 0.658 334 V HN 0.133 nan 8.190 nan 0.000 0.452 335 V N -0.128 119.704 119.914 -0.137 0.000 2.287 335 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 335 V C 2.541 178.634 176.094 -0.001 0.000 1.053 335 V CA 2.329 64.600 62.300 -0.048 0.000 1.027 335 V CB -0.601 31.206 31.823 -0.028 0.000 0.646 335 V HN 0.561 nan 8.190 nan 0.000 0.447 336 Q N -0.423 119.356 119.800 -0.036 0.000 2.123 336 Q HA -0.140 4.199 4.340 -0.001 0.000 0.199 336 Q C 2.386 178.430 176.000 0.073 0.000 0.966 336 Q CA 1.873 57.694 55.803 0.029 0.000 0.845 336 Q CB -0.041 28.675 28.738 -0.037 0.000 0.907 336 Q HN 0.645 nan 8.270 nan 0.000 0.439 337 S N -0.056 115.618 115.700 -0.043 0.000 2.368 337 S HA -0.082 4.387 4.470 -0.001 0.000 0.224 337 S C 1.953 176.664 174.600 0.185 0.000 1.029 337 S CA 1.497 59.690 58.200 -0.012 0.000 0.988 337 S CB -0.277 62.805 63.200 -0.197 0.000 0.838 337 S HN 0.453 nan 8.310 nan 0.000 0.462 338 T N 0.828 115.430 114.554 0.080 0.000 2.684 338 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 338 T C 1.721 176.496 174.700 0.125 0.000 1.036 338 T CA 1.876 64.015 62.100 0.066 0.000 1.148 338 T CB -0.531 68.338 68.868 0.001 0.000 0.863 338 T HN 0.592 nan 8.240 nan 0.000 0.436 339 H N 0.877 119.979 119.070 0.054 0.000 2.353 339 H HA -0.060 4.495 4.556 -0.001 0.000 0.298 339 H C 1.954 177.348 175.328 0.110 0.000 1.103 339 H CA 1.639 57.726 56.048 0.065 0.000 1.293 339 H CB -0.599 29.192 29.762 0.049 0.000 1.372 339 H HN 0.166 nan 8.280 nan 0.000 0.501 340 V N 0.394 120.319 119.914 0.017 0.000 2.379 340 V HA -0.173 3.947 4.120 -0.001 0.000 0.245 340 V C 2.695 178.848 176.094 0.098 0.000 1.044 340 V CA 1.587 63.907 62.300 0.034 0.000 1.036 340 V CB -0.503 31.512 31.823 0.320 0.000 0.664 340 V HN 0.400 nan 8.190 nan 0.000 0.453 341 L N -0.651 120.684 121.223 0.187 0.000 2.141 341 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 341 L C 2.284 179.275 176.870 0.201 0.000 1.094 341 L CA 1.268 56.227 54.840 0.199 0.000 0.763 341 L CB -0.469 41.680 42.059 0.150 0.000 0.908 341 L HN 0.303 nan 8.230 nan 0.000 0.437 342 L N -1.012 120.289 121.223 0.129 0.000 2.362 342 L HA -0.130 4.209 4.340 -0.001 0.000 0.219 342 L C 2.068 179.000 176.870 0.105 0.000 1.134 342 L CA 0.663 55.583 54.840 0.134 0.000 0.807 342 L CB -0.194 41.916 42.059 0.085 0.000 0.927 342 L HN 0.177 nan 8.230 nan 0.000 0.447 343 S N -2.231 113.491 115.700 0.037 0.000 2.524 343 S HA -0.003 4.466 4.470 -0.001 0.000 0.215 343 S C 0.937 175.552 174.600 0.025 0.000 0.986 343 S CA -0.092 58.110 58.200 0.004 0.000 0.911 343 S CB 0.120 63.273 63.200 -0.079 0.000 0.805 343 S HN 0.323 nan 8.310 nan 0.000 0.501 344 T N 3.814 118.403 114.554 0.058 0.000 2.891 344 T HA 0.033 4.382 4.350 -0.001 0.000 0.296 344 T C -1.711 173.000 174.700 0.018 0.000 1.025 344 T CA -1.006 61.122 62.100 0.046 0.000 1.149 344 T CB 0.561 69.486 68.868 0.095 0.000 1.007 344 T HN 0.004 nan 8.240 nan 0.000 0.528 345 P HA -0.122 nan 4.420 nan 0.000 0.216 345 P C 1.244 178.522 177.300 -0.037 0.000 1.154 345 P CA 1.453 64.539 63.100 -0.023 0.000 0.865 345 P CB -0.031 31.650 31.700 -0.033 0.000 0.789 346 A N -1.311 121.477 122.820 -0.054 0.000 2.125 346 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 346 A C 1.843 179.374 177.584 -0.088 0.000 1.156 346 A CA 1.208 53.197 52.037 -0.081 0.000 0.671 346 A CB -1.286 17.643 19.000 -0.118 0.000 0.794 346 A HN 0.194 nan 8.150 nan 0.000 0.459 347 L N -0.441 120.752 121.223 -0.050 0.000 2.769 347 L HA 0.159 4.499 4.340 -0.001 0.000 0.240 347 L C -0.026 176.823 176.870 -0.035 0.000 1.163 347 L CA -0.312 54.500 54.840 -0.047 0.000 0.962 347 L CB 0.083 42.187 42.059 0.075 0.000 1.258 347 L HN 0.306 nan 8.230 nan 0.000 0.513 348 E N 1.168 121.350 120.200 -0.031 0.000 2.415 348 E HA 0.130 4.479 4.350 -0.001 0.000 0.260 348 E C 1.116 177.695 176.600 -0.036 0.000 1.016 348 E CA 0.612 57.002 56.400 -0.017 0.000 0.924 348 E CB 0.551 30.241 29.700 -0.018 0.000 0.961 348 E HN 0.323 nan 8.360 nan 0.000 0.459 349 A N 2.502 125.314 122.820 -0.014 0.000 3.153 349 A HA -0.242 4.077 4.320 -0.001 0.000 0.265 349 A C 1.364 178.911 177.584 -0.062 0.000 1.212 349 A CA 1.058 53.083 52.037 -0.020 0.000 1.018 349 A CB -2.000 16.986 19.000 -0.024 0.000 1.130 349 A HN 0.471 nan 8.150 nan 0.000 0.873 350 V N -1.549 118.284 119.914 -0.135 0.000 2.323 350 V HA 0.038 4.157 4.120 -0.001 0.000 0.244 350 V C 1.279 177.167 176.094 -0.344 0.000 1.041 350 V CA 2.003 64.117 62.300 -0.310 0.000 1.025 350 V CB -0.433 31.064 31.823 -0.544 0.000 0.656 350 V HN 0.526 nan 8.190 nan 0.000 0.451 351 F N 0.693 120.654 119.950 0.018 0.000 2.397 351 F HA 0.453 4.980 4.527 -0.001 0.000 0.331 351 F C 1.048 176.871 175.800 0.038 0.000 1.090 351 F CA -0.985 57.032 58.000 0.029 0.000 1.065 351 F CB 0.763 39.785 39.000 0.037 0.000 1.184 351 F HN 0.004 nan 8.300 nan 0.000 0.499 352 T N -2.160 112.553 114.554 0.265 0.000 2.726 352 T HA 0.089 4.439 4.350 -0.001 0.000 0.294 352 T C 0.775 175.591 174.700 0.193 0.000 1.013 352 T CA -0.645 61.563 62.100 0.180 0.000 0.996 352 T CB 0.694 69.658 68.868 0.161 0.000 1.016 352 T HN 0.536 nan 8.240 nan 0.000 0.529 353 D N -0.309 120.205 120.400 0.191 0.000 2.224 353 D HA -0.027 4.612 4.640 -0.001 0.000 0.205 353 D C 1.852 178.372 176.300 0.367 0.000 0.965 353 D CA 0.477 54.626 54.000 0.247 0.000 0.852 353 D CB -0.024 40.874 40.800 0.163 0.000 0.947 353 D HN 0.350 nan 8.370 nan 0.000 0.494 354 L N 1.447 122.871 121.223 0.335 0.000 2.072 354 L HA -0.097 4.243 4.340 -0.001 0.000 0.205 354 L C 1.946 178.820 176.870 0.007 0.000 1.079 354 L CA 1.668 56.567 54.840 0.098 0.000 0.752 354 L CB -0.298 41.813 42.059 0.087 0.000 0.906 354 L HN -0.121 nan 8.230 nan 0.000 0.436 355 E N -0.473 119.768 120.200 0.069 0.000 2.072 355 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 355 E C 2.237 178.800 176.600 -0.061 0.000 0.985 355 E CA 1.609 58.014 56.400 0.008 0.000 0.801 355 E CB -0.205 29.539 29.700 0.074 0.000 0.750 355 E HN 0.519 nan 8.360 nan 0.000 0.452 356 I N 0.727 121.300 120.570 0.006 0.000 2.226 356 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 356 I C 2.406 178.511 176.117 -0.021 0.000 1.100 356 I CA 0.617 61.910 61.300 -0.011 0.000 1.374 356 I CB -0.116 37.917 38.000 0.055 0.000 1.057 356 I HN 0.129 nan 8.210 nan 0.000 0.413 357 L N 0.926 122.139 121.223 -0.016 0.000 2.083 357 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 357 L C 2.545 179.428 176.870 0.023 0.000 1.083 357 L CA 1.970 56.780 54.840 -0.050 0.000 0.752 357 L CB -0.585 41.358 42.059 -0.194 0.000 0.899 357 L HN 0.181 nan 8.230 nan 0.000 0.433 358 A N -0.357 122.451 122.820 -0.020 0.000 1.877 358 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 358 A C 2.454 180.089 177.584 0.086 0.000 1.186 358 A CA 1.817 53.877 52.037 0.038 0.000 0.620 358 A CB -1.229 17.768 19.000 -0.005 0.000 0.822 358 A HN 0.560 nan 8.150 nan 0.000 0.443 359 A N -0.314 122.507 122.820 0.001 0.000 1.933 359 A HA -0.039 4.280 4.320 -0.001 0.000 0.218 359 A C 2.123 179.729 177.584 0.036 0.000 1.175 359 A CA 1.513 53.539 52.037 -0.019 0.000 0.628 359 A CB -0.556 18.379 19.000 -0.109 0.000 0.814 359 A HN 0.503 nan 8.150 nan 0.000 0.444 360 I N -2.158 118.456 120.570 0.073 0.000 2.286 360 I HA -0.157 4.012 4.170 -0.001 0.000 0.245 360 I C 2.316 178.559 176.117 0.209 0.000 1.104 360 I CA 1.198 62.568 61.300 0.118 0.000 1.397 360 I CB -0.301 37.754 38.000 0.092 0.000 1.072 360 I HN 0.419 nan 8.210 nan 0.000 0.417 361 F N 1.984 122.016 119.950 0.136 0.000 2.102 361 F HA -0.214 4.312 4.527 -0.001 0.000 0.298 361 F C 2.496 178.364 175.800 0.112 0.000 1.105 361 F CA 1.387 59.486 58.000 0.165 0.000 1.239 361 F CB -0.404 38.721 39.000 0.208 0.000 0.991 361 F HN -0.001 nan 8.300 nan 0.000 0.474 362 A N -0.375 122.512 122.820 0.112 0.000 1.883 362 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 362 A C 2.381 179.970 177.584 0.009 0.000 1.186 362 A CA 2.257 54.314 52.037 0.032 0.000 0.624 362 A CB -1.390 17.668 19.000 0.097 0.000 0.822 362 A HN 0.445 nan 8.150 nan 0.000 0.444 363 S N -0.170 115.531 115.700 0.002 0.000 2.370 363 S HA -0.116 4.354 4.470 -0.001 0.000 0.226 363 S C 2.282 176.952 174.600 0.116 0.000 1.033 363 S CA 1.362 59.550 58.200 -0.020 0.000 1.011 363 S CB -0.526 62.639 63.200 -0.058 0.000 0.852 363 S HN 0.836 nan 8.310 nan 0.000 0.457 364 A N 1.635 124.468 122.820 0.021 0.000 1.933 364 A HA -0.011 4.309 4.320 -0.001 0.000 0.218 364 A C 2.066 179.659 177.584 0.015 0.000 1.175 364 A CA 1.472 53.508 52.037 -0.001 0.000 0.628 364 A CB -0.661 18.337 19.000 -0.003 0.000 0.814 364 A HN 0.696 nan 8.150 nan 0.000 0.444 365 I N -3.076 117.414 120.570 -0.134 0.000 3.883 365 I HA 0.071 4.240 4.170 -0.001 0.000 0.326 365 I C 1.878 177.934 176.117 -0.101 0.000 1.283 365 I CA 0.682 61.883 61.300 -0.164 0.000 1.161 365 I CB -0.525 37.226 38.000 -0.414 0.000 1.012 365 I HN 0.491 nan 8.210 nan 0.000 0.421 366 H N 0.538 119.570 119.070 -0.063 0.000 2.518 366 H HA -0.077 4.479 4.556 -0.001 0.000 0.289 366 H C 0.036 175.272 175.328 -0.154 0.000 1.051 366 H CA 1.262 57.294 56.048 -0.028 0.000 1.280 366 H CB -0.163 29.607 29.762 0.013 0.000 1.380 366 H HN 0.394 nan 8.280 nan 0.000 0.566 367 D N 1.038 120.932 120.400 -0.844 0.000 2.599 367 D HA 0.128 4.767 4.640 -0.001 0.000 0.249 367 D C -0.171 175.570 176.300 -0.933 0.000 1.313 367 D CA -0.282 53.104 54.000 -1.025 0.000 0.815 367 D CB 0.864 41.423 40.800 -0.400 0.000 1.077 367 D HN 0.113 nan 8.370 nan 0.000 0.492 368 V N 1.269 120.632 119.914 -0.918 0.000 2.763 368 V HA 0.023 4.142 4.120 -0.001 0.000 0.306 368 V C 0.682 176.500 176.094 -0.459 0.000 1.059 368 V CA 0.639 62.266 62.300 -1.122 0.000 1.138 368 V CB 0.931 32.333 31.823 -0.703 0.000 0.940 368 V HN 0.341 nan 8.190 nan 0.000 0.489 369 D N 2.829 122.984 120.400 -0.410 0.000 2.945 369 D HA -0.215 4.424 4.640 -0.001 0.000 0.225 369 D C 0.137 176.361 176.300 -0.128 0.000 1.158 369 D CA 1.227 55.166 54.000 -0.101 0.000 0.805 369 D CB -1.474 39.400 40.800 0.123 0.000 1.098 369 D HN 0.859 nan 8.370 nan 0.000 0.426 370 H N -0.200 118.691 119.070 -0.299 0.000 2.886 370 H HA 0.147 4.702 4.556 -0.001 0.000 0.329 370 H C -1.513 173.627 175.328 -0.313 0.000 1.044 370 H CA -0.479 55.495 56.048 -0.123 0.000 1.456 370 H CB 1.329 31.027 29.762 -0.106 0.000 1.464 370 H HN 0.102 nan 8.280 nan 0.000 0.573 371 P HA 0.082 nan 4.420 nan 0.000 0.240 371 P C 0.537 177.987 177.300 0.251 0.000 1.190 371 P CA 1.202 64.374 63.100 0.120 0.000 0.781 371 P CB 0.603 32.354 31.700 0.084 0.000 0.931 372 G N -0.214 108.878 108.800 0.486 0.000 2.142 372 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.225 372 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.225 372 G C -0.060 174.985 174.900 0.241 0.000 1.015 372 G CA 0.000 45.317 45.100 0.361 0.000 0.716 372 G HN 0.545 nan 8.290 nan 0.000 0.508 373 V N -2.323 117.730 119.914 0.233 0.000 3.007 373 V HA 0.947 5.066 4.120 -0.001 0.000 0.311 373 V C 0.600 176.789 176.094 0.159 0.000 1.120 373 V CA -0.188 62.151 62.300 0.064 0.000 0.980 373 V CB 1.466 33.160 31.823 -0.215 0.000 1.033 373 V HN 1.536 nan 8.190 nan 0.000 0.429 374 S N 1.942 117.723 115.700 0.136 0.000 2.596 374 S HA 0.208 4.677 4.470 -0.001 0.000 0.260 374 S C 0.818 175.471 174.600 0.088 0.000 1.336 374 S CA 0.176 58.443 58.200 0.112 0.000 0.993 374 S CB 0.377 63.605 63.200 0.047 0.000 0.923 374 S HN 0.833 nan 8.310 nan 0.000 0.567 375 N N 0.824 119.539 118.700 0.026 0.000 2.149 375 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 375 N C 1.741 177.259 175.510 0.012 0.000 1.019 375 N CA 1.533 54.582 53.050 -0.002 0.000 0.857 375 N CB -0.760 37.711 38.487 -0.028 0.000 0.997 375 N HN 0.773 nan 8.380 nan 0.000 0.426 376 Q N 0.214 120.021 119.800 0.011 0.000 2.046 376 Q HA -0.016 4.324 4.340 -0.001 0.000 0.200 376 Q C 1.861 177.879 176.000 0.031 0.000 0.975 376 Q CA 1.111 56.914 55.803 0.000 0.000 0.836 376 Q CB -0.649 28.074 28.738 -0.025 0.000 0.896 376 Q HN 0.378 nan 8.270 nan 0.000 0.428 377 F N -0.016 119.910 119.950 -0.040 0.000 2.120 377 F HA -0.224 4.302 4.527 -0.001 0.000 0.300 377 F C 1.545 177.333 175.800 -0.020 0.000 1.095 377 F CA 1.472 59.459 58.000 -0.022 0.000 1.249 377 F CB -0.085 38.913 39.000 -0.004 0.000 0.995 377 F HN 0.117 nan 8.300 nan 0.000 0.480 378 L N -0.252 121.019 121.223 0.081 0.000 2.093 378 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 378 L C 2.382 179.193 176.870 -0.099 0.000 1.085 378 L CA 1.272 56.104 54.840 -0.014 0.000 0.755 378 L CB -0.605 41.473 42.059 0.033 0.000 0.904 378 L HN 0.188 nan 8.230 nan 0.000 0.435 379 I N -0.150 120.374 120.570 -0.076 0.000 2.353 379 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 379 I C 1.952 177.999 176.117 -0.117 0.000 1.119 379 I CA 0.898 62.152 61.300 -0.077 0.000 1.417 379 I CB -0.329 37.641 38.000 -0.050 0.000 1.078 379 I HN 0.307 nan 8.210 nan 0.000 0.421 380 N N 0.269 118.869 118.700 -0.166 0.000 2.396 380 N HA -0.083 4.656 4.740 -0.001 0.000 0.180 380 N C 1.589 176.943 175.510 -0.259 0.000 1.028 380 N CA 1.626 54.561 53.050 -0.192 0.000 0.893 380 N CB -0.281 38.093 38.487 -0.189 0.000 0.967 380 N HN 0.433 nan 8.380 nan 0.000 0.440 381 T N -2.348 111.988 114.554 -0.364 0.000 3.105 381 T HA 0.144 4.494 4.350 -0.001 0.000 0.253 381 T C 0.159 174.741 174.700 -0.196 0.000 1.047 381 T CA -0.479 61.407 62.100 -0.358 0.000 0.944 381 T CB -0.022 68.487 68.868 -0.598 0.000 1.016 381 T HN -0.059 nan 8.240 nan 0.000 0.544 382 N N 2.308 120.919 118.700 -0.149 0.000 2.725 382 N HA -0.153 4.586 4.740 -0.001 0.000 0.251 382 N C 0.055 175.518 175.510 -0.077 0.000 1.031 382 N CA 1.039 54.033 53.050 -0.093 0.000 0.720 382 N CB -1.902 36.540 38.487 -0.074 0.000 0.930 382 N HN 0.906 nan 8.380 nan 0.000 0.543 383 S N -1.445 114.207 115.700 -0.080 0.000 2.593 383 S HA 0.146 4.616 4.470 -0.001 0.000 0.269 383 S C 1.371 175.945 174.600 -0.044 0.000 1.334 383 S CA -0.148 58.021 58.200 -0.052 0.000 1.015 383 S CB 2.094 65.271 63.200 -0.037 0.000 0.912 383 S HN 0.411 nan 8.310 nan 0.000 0.541 384 E N 1.056 121.232 120.200 -0.040 0.000 2.118 384 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 384 E C 1.646 178.210 176.600 -0.059 0.000 0.992 384 E CA 1.054 57.425 56.400 -0.048 0.000 0.804 384 E CB -0.239 29.435 29.700 -0.043 0.000 0.741 384 E HN 0.773 nan 8.360 nan 0.000 0.458 385 L N 0.275 121.467 121.223 -0.051 0.000 2.056 385 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 385 L C 2.688 179.586 176.870 0.047 0.000 1.078 385 L CA 1.086 55.913 54.840 -0.020 0.000 0.749 385 L CB -0.531 41.492 42.059 -0.061 0.000 0.901 385 L HN 0.276 nan 8.230 nan 0.000 0.433 386 A N -0.189 122.639 122.820 0.013 0.000 1.902 386 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 386 A C 2.172 179.760 177.584 0.007 0.000 1.181 386 A CA 1.514 53.564 52.037 0.020 0.000 0.623 386 A CB -0.661 18.330 19.000 -0.014 0.000 0.818 386 A HN 0.308 nan 8.150 nan 0.000 0.443 387 L N -1.008 120.199 121.223 -0.027 0.000 1.989 387 L HA -0.196 4.143 4.340 -0.001 0.000 0.211 387 L C 2.555 179.383 176.870 -0.070 0.000 1.071 387 L CA 2.777 57.592 54.840 -0.043 0.000 0.749 387 L CB -0.563 41.465 42.059 -0.051 0.000 0.890 387 L HN 0.516 nan 8.230 nan 0.000 0.431 388 M N -1.391 118.132 119.600 -0.128 0.000 2.106 388 M HA -0.282 4.198 4.480 -0.001 0.000 0.259 388 M C 1.059 177.162 176.300 -0.328 0.000 1.068 388 M CA 1.997 57.126 55.300 -0.285 0.000 1.100 388 M CB -0.386 31.952 32.600 -0.437 0.000 1.351 388 M HN 0.302 nan 8.290 nan 0.000 0.404 389 Y N -0.328 119.957 120.300 -0.026 0.000 2.660 389 Y HA 0.377 4.926 4.550 -0.001 0.000 0.254 389 Y C 0.396 176.283 175.900 -0.022 0.000 1.176 389 Y CA -0.621 57.467 58.100 -0.020 0.000 1.195 389 Y CB 0.113 38.559 38.460 -0.024 0.000 1.190 389 Y HN 0.349 nan 8.280 nan 0.000 0.535 390 N N 1.056 119.811 118.700 0.091 0.000 3.069 390 N HA -0.176 4.563 4.740 -0.001 0.000 0.246 390 N C -0.714 174.820 175.510 0.039 0.000 1.121 390 N CA 1.005 54.079 53.050 0.041 0.000 0.772 390 N CB -1.169 37.342 38.487 0.039 0.000 1.108 390 N HN 0.460 nan 8.380 nan 0.000 0.548 391 D N -2.120 118.304 120.400 0.041 0.000 3.059 391 D HA -0.157 4.482 4.640 -0.001 0.000 0.213 391 D C -0.636 175.675 176.300 0.018 0.000 1.144 391 D CA 1.642 55.654 54.000 0.020 0.000 0.975 391 D CB -1.499 39.301 40.800 0.001 0.000 1.125 391 D HN 0.465 nan 8.370 nan 0.000 0.412 392 S N -0.172 115.550 115.700 0.037 0.000 2.438 392 S HA 0.410 4.880 4.470 -0.001 0.000 0.316 392 S C 0.498 175.087 174.600 -0.018 0.000 1.084 392 S CA -0.394 57.815 58.200 0.015 0.000 1.107 392 S CB 1.949 65.164 63.200 0.026 0.000 0.981 392 S HN 0.167 nan 8.310 nan 0.000 0.466 393 S N 1.495 117.173 115.700 -0.036 0.000 3.427 393 S HA -0.139 4.330 4.470 -0.001 0.000 0.373 393 S C 1.423 175.927 174.600 -0.159 0.000 0.973 393 S CA 0.370 58.527 58.200 -0.071 0.000 1.218 393 S CB -1.549 61.617 63.200 -0.057 0.000 0.912 393 S HN 0.641 nan 8.310 nan 0.000 0.483 394 V N 0.470 120.309 119.914 -0.126 0.000 2.252 394 V HA -0.267 3.853 4.120 -0.001 0.000 0.249 394 V C 2.186 178.095 176.094 -0.308 0.000 1.056 394 V CA 2.546 64.753 62.300 -0.156 0.000 1.022 394 V CB -0.417 31.383 31.823 -0.037 0.000 0.641 394 V HN 0.699 nan 8.190 nan 0.000 0.445 395 L N -0.798 120.253 121.223 -0.286 0.000 2.109 395 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 395 L C 2.566 178.987 176.870 -0.748 0.000 1.086 395 L CA 1.202 55.748 54.840 -0.490 0.000 0.760 395 L CB -0.357 41.451 42.059 -0.419 0.000 0.910 395 L HN 0.343 nan 8.230 nan 0.000 0.437 396 E N -0.242 119.742 120.200 -0.359 0.000 2.152 396 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 396 E C 1.913 178.402 176.600 -0.187 0.000 0.983 396 E CA 0.619 56.938 56.400 -0.136 0.000 0.818 396 E CB -0.140 29.577 29.700 0.027 0.000 0.758 396 E HN 0.328 nan 8.360 nan 0.000 0.467 397 N N 0.145 118.633 118.700 -0.354 0.000 2.084 397 N HA -0.192 4.547 4.740 -0.001 0.000 0.190 397 N C 1.782 177.056 175.510 -0.392 0.000 1.030 397 N CA 1.286 54.048 53.050 -0.480 0.000 0.849 397 N CB -0.315 37.540 38.487 -1.054 0.000 1.012 397 N HN 0.254 nan 8.380 nan 0.000 0.423 398 H N 1.082 119.808 119.070 -0.573 0.000 2.290 398 H HA -0.093 4.462 4.556 -0.001 0.000 0.298 398 H C 1.863 177.122 175.328 -0.116 0.000 1.087 398 H CA 1.915 57.815 56.048 -0.247 0.000 1.291 398 H CB -0.253 29.348 29.762 -0.268 0.000 1.369 398 H HN 0.326 nan 8.280 nan 0.000 0.492 399 H N -0.112 118.871 119.070 -0.146 0.000 2.352 399 H HA -0.111 4.445 4.556 -0.001 0.000 0.299 399 H C 2.732 177.983 175.328 -0.128 0.000 1.097 399 H CA 1.386 57.316 56.048 -0.196 0.000 1.311 399 H CB -0.663 29.032 29.762 -0.112 0.000 1.377 399 H HN 0.346 nan 8.280 nan 0.000 0.504 400 L N 0.190 121.468 121.223 0.092 0.000 2.012 400 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 400 L C 2.858 179.882 176.870 0.256 0.000 1.073 400 L CA 1.161 56.122 54.840 0.202 0.000 0.748 400 L CB -0.503 41.684 42.059 0.215 0.000 0.891 400 L HN 0.247 nan 8.230 nan 0.000 0.431 401 A N -0.657 122.240 122.820 0.128 0.000 1.877 401 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 401 A C 2.298 179.929 177.584 0.080 0.000 1.186 401 A CA 1.902 54.024 52.037 0.141 0.000 0.620 401 A CB -0.856 18.238 19.000 0.157 0.000 0.822 401 A HN 0.209 nan 8.150 nan 0.000 0.443 402 V N -0.131 119.732 119.914 -0.086 0.000 2.307 402 V HA -0.163 3.956 4.120 -0.001 0.000 0.245 402 V C 2.830 178.877 176.094 -0.078 0.000 1.045 402 V CA 1.987 64.201 62.300 -0.144 0.000 1.024 402 V CB -1.458 30.185 31.823 -0.300 0.000 0.651 402 V HN 0.613 nan 8.190 nan 0.000 0.449 403 G N -0.891 107.876 108.800 -0.055 0.000 2.418 403 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 403 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 403 G C 1.466 176.409 174.900 0.072 0.000 1.158 403 G CA 0.753 45.824 45.100 -0.048 0.000 0.771 403 G HN 0.463 nan 8.290 nan 0.000 0.545 404 F N 0.829 120.908 119.950 0.216 0.000 2.259 404 F HA 0.134 4.661 4.527 -0.001 0.000 0.298 404 F C 2.502 178.392 175.800 0.150 0.000 1.088 404 F CA 1.246 59.385 58.000 0.232 0.000 1.358 404 F CB -0.030 39.080 39.000 0.183 0.000 1.040 404 F HN 0.034 nan 8.300 nan 0.000 0.505 405 K N 1.151 121.696 120.400 0.243 0.000 2.063 405 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 405 K C 1.747 178.410 176.600 0.105 0.000 1.048 405 K CA 1.485 57.854 56.287 0.136 0.000 0.928 405 K CB -0.698 31.841 32.500 0.064 0.000 0.713 405 K HN 0.271 nan 8.250 nan 0.000 0.442 406 L N 0.506 121.779 121.223 0.082 0.000 2.362 406 L HA -0.088 4.251 4.340 -0.001 0.000 0.219 406 L C 1.948 178.959 176.870 0.234 0.000 1.134 406 L CA 0.478 55.358 54.840 0.066 0.000 0.807 406 L CB -0.323 41.682 42.059 -0.090 0.000 0.927 406 L HN 0.163 nan 8.230 nan 0.000 0.447 407 L N -0.819 120.561 121.223 0.263 0.000 2.275 407 L HA -0.175 4.164 4.340 -0.001 0.000 0.215 407 L C 2.276 179.208 176.870 0.103 0.000 1.119 407 L CA 0.953 55.880 54.840 0.146 0.000 0.790 407 L CB -0.302 41.797 42.059 0.066 0.000 0.919 407 L HN 0.345 nan 8.230 nan 0.000 0.443 408 Q N -0.452 119.414 119.800 0.109 0.000 2.451 408 Q HA 0.009 4.348 4.340 -0.001 0.000 0.206 408 Q C 0.417 176.456 176.000 0.065 0.000 0.947 408 Q CA 0.087 55.938 55.803 0.080 0.000 0.937 408 Q CB 0.264 29.049 28.738 0.079 0.000 1.025 408 Q HN 0.497 nan 8.270 nan 0.000 0.511 409 E N 1.713 121.956 120.200 0.072 0.000 2.416 409 E HA -0.029 4.320 4.350 -0.001 0.000 0.254 409 E C -0.242 176.389 176.600 0.052 0.000 1.241 409 E CA -0.051 56.385 56.400 0.060 0.000 0.969 409 E CB 0.522 30.259 29.700 0.062 0.000 0.999 409 E HN 0.138 nan 8.360 nan 0.000 0.481 410 E N 1.798 122.024 120.200 0.042 0.000 2.223 410 E HA -0.012 4.338 4.350 -0.001 0.000 0.282 410 E C -0.110 176.509 176.600 0.031 0.000 1.046 410 E CA -0.094 56.326 56.400 0.033 0.000 0.857 410 E CB 0.128 29.844 29.700 0.027 0.000 1.055 410 E HN 0.667 nan 8.360 nan 0.000 0.409 411 N N 1.927 120.643 118.700 0.026 0.000 2.740 411 N HA -0.216 4.524 4.740 -0.001 0.000 0.248 411 N C -0.584 174.944 175.510 0.031 0.000 1.062 411 N CA 0.425 53.488 53.050 0.021 0.000 0.704 411 N CB -0.897 37.600 38.487 0.016 0.000 0.968 411 N HN 0.578 nan 8.380 nan 0.000 0.547 412 C N -0.755 118.571 119.300 0.044 0.000 3.392 412 C HA 0.146 4.605 4.460 -0.001 0.000 0.301 412 C C 0.620 175.596 174.990 -0.023 0.000 1.354 412 C CA -0.354 58.716 59.018 0.087 0.000 1.732 412 C CB -0.275 27.574 27.740 0.182 0.000 2.269 412 C HN 0.462 nan 8.230 nan 0.000 0.673 413 D N 2.305 122.672 120.400 -0.055 0.000 2.455 413 D HA 0.115 4.754 4.640 -0.001 0.000 0.234 413 D C 1.286 177.455 176.300 -0.219 0.000 1.224 413 D CA -0.115 53.807 54.000 -0.130 0.000 0.999 413 D CB -0.056 40.723 40.800 -0.035 0.000 1.072 413 D HN 0.608 nan 8.370 nan 0.000 0.514 414 I N -0.865 119.412 120.570 -0.488 0.000 3.001 414 I HA -0.004 4.166 4.170 -0.001 0.000 0.268 414 I C 0.391 176.251 176.117 -0.428 0.000 1.267 414 I CA 0.464 61.456 61.300 -0.514 0.000 1.472 414 I CB -0.272 37.315 38.000 -0.688 0.000 1.089 414 I HN 0.015 nan 8.210 nan 0.000 0.468 415 F N 2.303 122.151 119.950 -0.169 0.000 2.639 415 F HA 0.202 4.728 4.527 -0.001 0.000 0.300 415 F C 2.267 178.027 175.800 -0.066 0.000 1.109 415 F CA -0.735 57.179 58.000 -0.143 0.000 1.335 415 F CB -0.723 38.155 39.000 -0.204 0.000 1.014 415 F HN 0.233 nan 8.300 nan 0.000 0.537 416 Q N -0.247 119.597 119.800 0.074 0.000 2.226 416 Q HA -0.164 4.175 4.340 -0.001 0.000 0.204 416 Q C 0.584 176.629 176.000 0.075 0.000 0.975 416 Q CA 1.599 57.439 55.803 0.061 0.000 0.866 416 Q CB -0.298 28.457 28.738 0.028 0.000 0.915 416 Q HN 0.221 nan 8.270 nan 0.000 0.440 417 N N 0.077 118.837 118.700 0.101 0.000 2.214 417 N HA 0.193 4.933 4.740 -0.001 0.000 0.214 417 N C -0.870 174.719 175.510 0.132 0.000 1.132 417 N CA -0.058 53.056 53.050 0.107 0.000 0.856 417 N CB 0.524 39.078 38.487 0.112 0.000 1.020 417 N HN 0.130 nan 8.380 nan 0.000 0.509 418 L N 1.089 122.388 121.223 0.125 0.000 2.395 418 L HA 0.183 4.522 4.340 -0.001 0.000 0.269 418 L C 1.408 178.311 176.870 0.056 0.000 1.133 418 L CA -0.155 54.742 54.840 0.094 0.000 0.812 418 L CB 0.772 42.831 42.059 0.001 0.000 1.125 418 L HN 0.086 nan 8.230 nan 0.000 0.452 419 T N -1.103 113.481 114.554 0.050 0.000 2.802 419 T HA 0.084 4.433 4.350 -0.001 0.000 0.305 419 T C 1.257 175.957 174.700 0.001 0.000 1.053 419 T CA -0.486 61.631 62.100 0.028 0.000 1.058 419 T CB 0.576 69.462 68.868 0.030 0.000 0.988 419 T HN 0.480 nan 8.240 nan 0.000 0.539 420 K N 0.974 121.373 120.400 -0.002 0.000 2.020 420 K HA -0.149 4.171 4.320 -0.001 0.000 0.212 420 K C 2.231 178.812 176.600 -0.031 0.000 1.050 420 K CA 1.810 58.088 56.287 -0.016 0.000 0.929 420 K CB -0.376 32.117 32.500 -0.012 0.000 0.714 420 K HN 0.669 nan 8.250 nan 0.000 0.443 421 K N 0.434 120.820 120.400 -0.023 0.000 2.097 421 K HA -0.158 4.162 4.320 -0.001 0.000 0.206 421 K C 2.348 178.923 176.600 -0.042 0.000 1.049 421 K CA 1.308 57.577 56.287 -0.030 0.000 0.933 421 K CB -0.058 32.432 32.500 -0.017 0.000 0.717 421 K HN 0.285 nan 8.250 nan 0.000 0.442 422 Q N 0.356 120.134 119.800 -0.035 0.000 2.046 422 Q HA -0.116 4.224 4.340 -0.001 0.000 0.200 422 Q C 2.228 178.143 176.000 -0.143 0.000 0.975 422 Q CA 1.191 56.956 55.803 -0.064 0.000 0.836 422 Q CB -0.088 28.634 28.738 -0.026 0.000 0.896 422 Q HN 0.223 nan 8.270 nan 0.000 0.428 423 R N 0.581 120.999 120.500 -0.137 0.000 2.103 423 R HA -0.203 4.136 4.340 -0.001 0.000 0.242 423 R C 2.260 178.463 176.300 -0.162 0.000 1.142 423 R CA 1.716 57.707 56.100 -0.182 0.000 0.960 423 R CB -0.051 30.191 30.300 -0.096 0.000 0.858 423 R HN 0.383 nan 8.270 nan 0.000 0.439 424 Q N -0.953 118.779 119.800 -0.113 0.000 2.123 424 Q HA -0.101 4.238 4.340 -0.001 0.000 0.199 424 Q C 2.175 178.114 176.000 -0.103 0.000 0.966 424 Q CA 1.478 57.220 55.803 -0.102 0.000 0.845 424 Q CB -0.023 28.666 28.738 -0.081 0.000 0.907 424 Q HN 0.175 nan 8.270 nan 0.000 0.439 425 S N 0.836 116.478 115.700 -0.096 0.000 2.345 425 S HA -0.096 4.373 4.470 -0.001 0.000 0.219 425 S C 1.888 176.453 174.600 -0.058 0.000 1.031 425 S CA 0.726 58.883 58.200 -0.071 0.000 0.984 425 S CB -0.251 62.920 63.200 -0.048 0.000 0.874 425 S HN 0.412 nan 8.310 nan 0.000 0.451 426 L N 1.524 122.670 121.223 -0.128 0.000 2.042 426 L HA -0.114 4.225 4.340 -0.001 0.000 0.210 426 L C 2.599 179.433 176.870 -0.060 0.000 1.076 426 L CA 1.964 56.706 54.840 -0.163 0.000 0.749 426 L CB -0.388 41.421 42.059 -0.417 0.000 0.893 426 L HN 0.314 nan 8.230 nan 0.000 0.432 427 R N 0.131 120.583 120.500 -0.081 0.000 2.073 427 R HA -0.258 4.081 4.340 -0.001 0.000 0.234 427 R C 2.461 178.753 176.300 -0.014 0.000 1.134 427 R CA 2.064 58.138 56.100 -0.043 0.000 0.952 427 R CB -0.256 29.910 30.300 -0.222 0.000 0.850 427 R HN 0.371 nan 8.270 nan 0.000 0.433 428 K N 0.108 120.491 120.400 -0.028 0.000 2.063 428 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 428 K C 2.089 178.752 176.600 0.105 0.000 1.048 428 K CA 1.874 58.169 56.287 0.013 0.000 0.928 428 K CB -0.047 32.438 32.500 -0.025 0.000 0.713 428 K HN 0.197 nan 8.250 nan 0.000 0.442 429 M N 0.191 119.868 119.600 0.127 0.000 2.086 429 M HA -0.159 4.320 4.480 -0.001 0.000 0.261 429 M C 2.161 178.545 176.300 0.139 0.000 1.067 429 M CA 1.357 56.748 55.300 0.152 0.000 1.116 429 M CB -0.145 32.527 32.600 0.119 0.000 1.348 429 M HN 0.030 nan 8.290 nan 0.000 0.407 430 V N 0.797 120.825 119.914 0.191 0.000 2.295 430 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 430 V C 2.220 178.467 176.094 0.256 0.000 1.049 430 V CA 1.758 64.227 62.300 0.281 0.000 1.024 430 V CB -0.580 31.552 31.823 0.515 0.000 0.648 430 V HN 0.416 nan 8.190 nan 0.000 0.447 431 I N 0.204 120.912 120.570 0.229 0.000 2.208 431 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 431 I C 2.222 178.410 176.117 0.118 0.000 1.097 431 I CA 1.665 63.062 61.300 0.162 0.000 1.363 431 I CB -0.441 37.604 38.000 0.075 0.000 1.051 431 I HN 0.327 nan 8.210 nan 0.000 0.413 432 D N 0.673 121.138 120.400 0.109 0.000 2.149 432 D HA -0.072 4.568 4.640 -0.001 0.000 0.201 432 D C 2.255 178.595 176.300 0.067 0.000 0.972 432 D CA 1.168 55.218 54.000 0.084 0.000 0.835 432 D CB -0.089 40.769 40.800 0.095 0.000 0.966 432 D HN 0.319 nan 8.370 nan 0.000 0.476 433 I N 0.334 120.949 120.570 0.074 0.000 2.163 433 I HA -0.219 3.950 4.170 -0.001 0.000 0.240 433 I C 2.376 178.539 176.117 0.078 0.000 1.081 433 I CA 0.679 62.012 61.300 0.055 0.000 1.353 433 I CB -0.236 37.791 38.000 0.044 0.000 1.054 433 I HN -0.126 nan 8.210 nan 0.000 0.407 434 V N 1.066 121.049 119.914 0.115 0.000 2.490 434 V HA -0.255 3.865 4.120 -0.001 0.000 0.250 434 V C 2.314 178.487 176.094 0.133 0.000 1.061 434 V CA 1.594 63.982 62.300 0.147 0.000 1.064 434 V CB -0.503 31.426 31.823 0.177 0.000 0.670 434 V HN 0.383 nan 8.190 nan 0.000 0.461 435 L N 0.024 121.304 121.223 0.095 0.000 2.217 435 L HA -0.010 4.329 4.340 -0.001 0.000 0.211 435 L C 2.496 179.398 176.870 0.054 0.000 1.107 435 L CA 1.067 55.946 54.840 0.064 0.000 0.783 435 L CB -0.583 41.501 42.059 0.042 0.000 0.919 435 L HN 0.347 nan 8.230 nan 0.000 0.442 436 A N -0.261 122.586 122.820 0.046 0.000 2.239 436 A HA -0.117 4.203 4.320 -0.001 0.000 0.209 436 A C 2.183 179.786 177.584 0.033 0.000 1.171 436 A CA 1.529 53.571 52.037 0.007 0.000 0.768 436 A CB -0.709 18.281 19.000 -0.018 0.000 0.790 436 A HN 0.498 nan 8.150 nan 0.000 0.478 437 T N -2.928 111.701 114.554 0.124 0.000 3.081 437 T HA 0.026 4.375 4.350 -0.001 0.000 0.250 437 T C 0.544 175.392 174.700 0.246 0.000 1.100 437 T CA 0.307 62.548 62.100 0.234 0.000 1.038 437 T CB -0.352 68.685 68.868 0.281 0.000 0.962 437 T HN 0.292 nan 8.240 nan 0.000 0.516 438 D N 1.851 122.346 120.400 0.159 0.000 2.426 438 D HA -0.014 4.625 4.640 -0.001 0.000 0.261 438 D C 1.268 177.657 176.300 0.148 0.000 1.245 438 D CA -0.142 53.934 54.000 0.127 0.000 0.917 438 D CB 0.621 41.459 40.800 0.063 0.000 1.123 438 D HN 0.045 nan 8.370 nan 0.000 0.508 439 M N 2.705 122.410 119.600 0.174 0.000 2.202 439 M HA -0.183 4.296 4.480 -0.001 0.000 0.262 439 M C 2.085 178.500 176.300 0.193 0.000 1.063 439 M CA 1.004 56.446 55.300 0.236 0.000 1.097 439 M CB -1.403 31.228 32.600 0.051 0.000 1.382 439 M HN 0.503 nan 8.290 nan 0.000 0.413 440 S N -0.264 115.476 115.700 0.067 0.000 2.469 440 S HA -0.079 4.390 4.470 -0.001 0.000 0.238 440 S C 1.519 176.179 174.600 0.099 0.000 0.998 440 S CA 0.709 58.943 58.200 0.057 0.000 0.957 440 S CB -0.270 62.931 63.200 0.002 0.000 0.764 440 S HN 0.320 nan 8.310 nan 0.000 0.514 441 K N 0.806 121.262 120.400 0.094 0.000 2.444 441 K HA 0.139 4.458 4.320 -0.001 0.000 0.193 441 K C 1.434 178.055 176.600 0.035 0.000 1.024 441 K CA 0.576 56.889 56.287 0.043 0.000 1.077 441 K CB -0.656 31.838 32.500 -0.010 0.000 0.833 441 K HN 0.688 nan 8.250 nan 0.000 0.517 442 H N 1.583 120.692 119.070 0.065 0.000 2.321 442 H HA -0.102 4.453 4.556 -0.001 0.000 0.295 442 H C 1.707 177.074 175.328 0.065 0.000 1.102 442 H CA 2.179 58.287 56.048 0.099 0.000 1.266 442 H CB 0.207 30.201 29.762 0.387 0.000 1.363 442 H HN -0.059 nan 8.280 nan 0.000 0.492 443 M N 0.094 119.693 119.600 -0.002 0.000 2.200 443 M HA -0.102 4.377 4.480 -0.001 0.000 0.265 443 M C 1.834 178.084 176.300 -0.084 0.000 1.066 443 M CA 0.852 56.106 55.300 -0.077 0.000 1.127 443 M CB -0.758 31.883 32.600 0.069 0.000 1.379 443 M HN 0.353 nan 8.290 nan 0.000 0.420 444 N N 1.152 119.824 118.700 -0.045 0.000 2.025 444 N HA -0.148 4.591 4.740 -0.001 0.000 0.194 444 N C 1.790 177.251 175.510 -0.080 0.000 1.044 444 N CA 1.169 54.192 53.050 -0.045 0.000 0.851 444 N CB -0.743 37.727 38.487 -0.027 0.000 1.036 444 N HN 0.159 nan 8.380 nan 0.000 0.422 445 L N 0.813 121.962 121.223 -0.123 0.000 2.012 445 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 445 L C 2.108 178.897 176.870 -0.135 0.000 1.073 445 L CA 1.132 55.886 54.840 -0.145 0.000 0.748 445 L CB -0.879 41.030 42.059 -0.250 0.000 0.891 445 L HN 0.162 nan 8.230 nan 0.000 0.431 446 L N -0.714 120.386 121.223 -0.206 0.000 2.131 446 L HA -0.098 4.242 4.340 -0.001 0.000 0.210 446 L C 2.451 179.263 176.870 -0.096 0.000 1.092 446 L CA 1.952 56.683 54.840 -0.182 0.000 0.759 446 L CB -1.049 40.820 42.059 -0.317 0.000 0.903 446 L HN 0.258 nan 8.230 nan 0.000 0.435 447 A N -0.902 121.869 122.820 -0.082 0.000 1.902 447 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 447 A C 1.972 179.534 177.584 -0.036 0.000 1.181 447 A CA 1.810 53.819 52.037 -0.045 0.000 0.623 447 A CB -0.679 18.302 19.000 -0.033 0.000 0.818 447 A HN 0.502 nan 8.150 nan 0.000 0.443 448 D N -0.556 119.820 120.400 -0.040 0.000 2.183 448 D HA -0.080 4.560 4.640 -0.001 0.000 0.203 448 D C 1.778 178.063 176.300 -0.024 0.000 0.969 448 D CA 0.770 54.753 54.000 -0.029 0.000 0.842 448 D CB -0.297 40.486 40.800 -0.029 0.000 0.957 448 D HN 0.318 nan 8.370 nan 0.000 0.484 449 L N 1.305 122.514 121.223 -0.024 0.000 2.046 449 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 449 L C 1.939 178.795 176.870 -0.024 0.000 1.077 449 L CA 1.726 56.562 54.840 -0.007 0.000 0.747 449 L CB -0.332 41.739 42.059 0.020 0.000 0.896 449 L HN -0.168 nan 8.230 nan 0.000 0.432 450 K N -1.351 119.033 120.400 -0.027 0.000 2.002 450 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 450 K C 1.868 178.450 176.600 -0.030 0.000 1.048 450 K CA 2.001 58.272 56.287 -0.028 0.000 0.930 450 K CB -0.412 32.075 32.500 -0.022 0.000 0.714 450 K HN 0.347 nan 8.250 nan 0.000 0.438 451 T N 1.282 115.820 114.554 -0.027 0.000 2.737 451 T HA -0.205 4.144 4.350 -0.001 0.000 0.269 451 T C 1.738 176.419 174.700 -0.032 0.000 1.040 451 T CA 1.568 63.652 62.100 -0.026 0.000 1.142 451 T CB -0.116 68.740 68.868 -0.021 0.000 0.861 451 T HN 0.217 nan 8.240 nan 0.000 0.456 452 M N 0.399 119.977 119.600 -0.036 0.000 2.349 452 M HA 0.032 4.511 4.480 -0.001 0.000 0.266 452 M C 1.932 178.195 176.300 -0.063 0.000 1.076 452 M CA 0.862 56.135 55.300 -0.045 0.000 1.126 452 M CB 0.015 32.590 32.600 -0.041 0.000 1.392 452 M HN 0.036 nan 8.290 nan 0.000 0.440 453 V N 0.159 120.034 119.914 -0.066 0.000 2.323 453 V HA -0.204 3.916 4.120 -0.001 0.000 0.244 453 V C 1.965 178.021 176.094 -0.064 0.000 1.041 453 V CA 1.844 64.097 62.300 -0.078 0.000 1.025 453 V CB -0.755 31.021 31.823 -0.077 0.000 0.656 453 V HN 0.468 nan 8.190 nan 0.000 0.451 454 E N 0.560 120.730 120.200 -0.050 0.000 2.130 454 E HA -0.231 4.118 4.350 -0.001 0.000 0.196 454 E C 1.848 178.423 176.600 -0.042 0.000 0.998 454 E CA 1.952 58.327 56.400 -0.042 0.000 0.806 454 E CB -0.191 29.490 29.700 -0.032 0.000 0.738 454 E HN 0.763 nan 8.360 nan 0.000 0.459 455 T N -1.447 113.081 114.554 -0.043 0.000 3.214 455 T HA 0.171 4.521 4.350 -0.001 0.000 0.264 455 T C 0.224 174.895 174.700 -0.049 0.000 1.012 455 T CA -0.519 61.557 62.100 -0.040 0.000 0.901 455 T CB 0.107 68.955 68.868 -0.033 0.000 1.070 455 T HN -0.106 nan 8.240 nan 0.000 0.561 456 K N 2.081 122.446 120.400 -0.059 0.000 2.484 456 K HA 0.093 4.413 4.320 -0.001 0.000 0.280 456 K C -0.414 176.149 176.600 -0.062 0.000 1.013 456 K CA 0.340 56.585 56.287 -0.070 0.000 1.029 456 K CB 0.346 32.797 32.500 -0.083 0.000 0.902 456 K HN 0.315 nan 8.250 nan 0.000 0.481 457 K N 3.017 123.378 120.400 -0.065 0.000 2.259 457 K HA 0.423 4.743 4.320 -0.001 0.000 0.252 457 K C -1.113 175.447 176.600 -0.067 0.000 0.936 457 K CA -1.037 55.214 56.287 -0.059 0.000 0.810 457 K CB 2.037 34.506 32.500 -0.052 0.000 1.143 457 K HN 0.457 nan 8.250 nan 0.000 0.427 458 V N -1.700 118.178 119.914 -0.060 0.000 3.007 458 V HA 0.518 4.637 4.120 -0.001 0.000 0.311 458 V C 0.117 176.180 176.094 -0.051 0.000 1.120 458 V CA -1.011 61.252 62.300 -0.062 0.000 0.980 458 V CB 1.378 33.165 31.823 -0.060 0.000 1.033 458 V HN 0.937 nan 8.190 nan 0.000 0.429 459 T N 0.231 114.753 114.554 -0.052 0.000 2.701 459 T HA 0.203 4.553 4.350 -0.001 0.000 0.303 459 T C 1.307 175.985 174.700 -0.037 0.000 1.030 459 T CA 0.388 62.462 62.100 -0.043 0.000 1.010 459 T CB 0.721 69.562 68.868 -0.044 0.000 1.007 459 T HN 1.807 nan 8.240 nan 0.000 0.532 460 S N -0.618 115.063 115.700 -0.031 0.000 2.603 460 S HA -0.002 4.467 4.470 -0.001 0.000 0.229 460 S C 1.605 176.190 174.600 -0.025 0.000 0.972 460 S CA 0.267 58.452 58.200 -0.026 0.000 0.935 460 S CB -0.720 62.467 63.200 -0.022 0.000 0.769 460 S HN 0.924 nan 8.310 nan 0.000 0.536 461 S N -0.387 115.296 115.700 -0.028 0.000 2.554 461 S HA 0.554 5.023 4.470 -0.001 0.000 0.226 461 S C 1.379 175.960 174.600 -0.031 0.000 0.980 461 S CA 0.129 58.313 58.200 -0.027 0.000 0.939 461 S CB -0.117 63.067 63.200 -0.027 0.000 0.832 461 S HN 1.259 nan 8.310 nan 0.000 0.486 462 G N 0.679 109.459 108.800 -0.034 0.000 2.143 462 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.249 462 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.249 462 G C -0.017 174.851 174.900 -0.052 0.000 0.981 462 G CA 0.026 45.103 45.100 -0.037 0.000 0.665 462 G HN 0.668 nan 8.290 nan 0.000 0.528 463 V N 1.482 121.361 119.914 -0.058 0.000 2.498 463 V HA 0.537 4.656 4.120 -0.001 0.000 0.279 463 V C 1.155 177.194 176.094 -0.091 0.000 1.048 463 V CA -0.798 61.457 62.300 -0.075 0.000 0.967 463 V CB 1.492 33.273 31.823 -0.070 0.000 0.988 463 V HN 0.389 nan 8.190 nan 0.000 0.473 464 L N 4.943 126.097 121.223 -0.116 0.000 2.506 464 L HA 0.112 4.452 4.340 -0.001 0.000 0.281 464 L C -0.203 176.584 176.870 -0.138 0.000 1.228 464 L CA 0.595 55.354 54.840 -0.134 0.000 0.850 464 L CB 0.371 42.328 42.059 -0.168 0.000 1.110 464 L HN 0.511 nan 8.230 nan 0.000 0.496 465 L N 5.636 126.787 121.223 -0.120 0.000 2.353 465 L HA 0.451 4.790 4.340 -0.001 0.000 0.270 465 L C -1.042 175.765 176.870 -0.104 0.000 1.003 465 L CA 0.124 54.901 54.840 -0.105 0.000 0.862 465 L CB 0.773 42.786 42.059 -0.077 0.000 1.221 465 L HN 0.402 nan 8.230 nan 0.000 0.430 466 L N 4.235 125.381 121.223 -0.127 0.000 2.295 466 L HA 0.424 4.763 4.340 -0.001 0.000 0.281 466 L C 0.556 177.384 176.870 -0.071 0.000 1.018 466 L CA -0.343 54.433 54.840 -0.106 0.000 0.841 466 L CB 1.421 43.389 42.059 -0.152 0.000 1.218 466 L HN 0.499 nan 8.230 nan 0.000 0.424 467 D N 1.552 121.928 120.400 -0.039 0.000 2.216 467 D HA -0.011 4.629 4.640 -0.001 0.000 0.208 467 D C 0.286 176.593 176.300 0.012 0.000 0.960 467 D CA 0.886 54.876 54.000 -0.017 0.000 0.861 467 D CB 0.535 41.326 40.800 -0.015 0.000 0.985 467 D HN 0.679 nan 8.370 nan 0.000 0.493 468 N N -1.680 117.034 118.700 0.022 0.000 2.240 468 N HA 0.056 4.795 4.740 -0.001 0.000 0.302 468 N C 0.480 176.044 175.510 0.091 0.000 1.106 468 N CA -0.793 52.295 53.050 0.063 0.000 0.778 468 N CB 1.367 39.886 38.487 0.053 0.000 1.431 468 N HN -0.254 nan 8.380 nan 0.000 0.479 469 Y N 1.815 122.131 120.300 0.027 0.000 2.132 469 Y HA -0.341 4.208 4.550 -0.001 0.000 0.280 469 Y C 2.487 178.413 175.900 0.045 0.000 1.193 469 Y CA 2.499 60.623 58.100 0.040 0.000 1.157 469 Y CB -0.445 38.031 38.460 0.028 0.000 0.966 469 Y HN 0.762 nan 8.280 nan 0.000 0.511 470 S N -0.671 115.056 115.700 0.045 0.000 2.402 470 S HA -0.159 4.310 4.470 -0.001 0.000 0.229 470 S C 1.685 176.237 174.600 -0.079 0.000 1.021 470 S CA 1.615 59.799 58.200 -0.027 0.000 0.974 470 S CB -0.431 62.809 63.200 0.067 0.000 0.800 470 S HN 0.600 nan 8.310 nan 0.000 0.484 471 D N 1.016 121.389 120.400 -0.046 0.000 2.123 471 D HA 0.044 4.684 4.640 -0.001 0.000 0.200 471 D C 2.318 178.603 176.300 -0.025 0.000 0.976 471 D CA 0.911 54.891 54.000 -0.033 0.000 0.831 471 D CB -0.230 40.556 40.800 -0.023 0.000 0.974 471 D HN 0.437 nan 8.370 nan 0.000 0.469 472 R N -0.140 120.340 120.500 -0.034 0.000 2.090 472 R HA 0.017 4.356 4.340 -0.001 0.000 0.228 472 R C 2.048 178.364 176.300 0.025 0.000 1.110 472 R CA 0.424 56.575 56.100 0.086 0.000 0.973 472 R CB -0.116 30.256 30.300 0.121 0.000 0.869 472 R HN 0.108 nan 8.270 nan 0.000 0.440 473 I N 1.207 121.631 120.570 -0.243 0.000 2.617 473 I HA -0.149 4.021 4.170 -0.001 0.000 0.256 473 I C 1.767 177.809 176.117 -0.126 0.000 1.167 473 I CA 1.384 62.510 61.300 -0.290 0.000 1.469 473 I CB -0.019 37.607 38.000 -0.622 0.000 1.098 473 I HN 0.113 nan 8.210 nan 0.000 0.436 474 Q N -0.761 118.989 119.800 -0.084 0.000 2.167 474 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 474 Q C 2.235 178.260 176.000 0.041 0.000 0.970 474 Q CA 1.452 57.242 55.803 -0.022 0.000 0.855 474 Q CB -0.024 28.702 28.738 -0.019 0.000 0.911 474 Q HN 0.381 nan 8.270 nan 0.000 0.438 475 V N 0.782 120.749 119.914 0.089 0.000 2.548 475 V HA -0.202 3.918 4.120 -0.001 0.000 0.249 475 V C 2.009 178.222 176.094 0.198 0.000 1.055 475 V CA 1.303 63.727 62.300 0.206 0.000 1.065 475 V CB -0.272 31.714 31.823 0.271 0.000 0.681 475 V HN 0.325 nan 8.190 nan 0.000 0.462 476 L N -0.846 120.404 121.223 0.045 0.000 2.131 476 L HA -0.149 4.191 4.340 -0.001 0.000 0.206 476 L C 2.608 179.450 176.870 -0.048 0.000 1.087 476 L CA 1.265 56.054 54.840 -0.084 0.000 0.767 476 L CB -0.531 41.400 42.059 -0.214 0.000 0.917 476 L HN 0.311 nan 8.230 nan 0.000 0.441 477 Q N -0.029 119.756 119.800 -0.025 0.000 2.061 477 Q HA -0.209 4.131 4.340 -0.001 0.000 0.204 477 Q C 2.006 178.001 176.000 -0.009 0.000 0.984 477 Q CA 1.602 57.394 55.803 -0.019 0.000 0.846 477 Q CB -0.120 28.604 28.738 -0.023 0.000 0.902 477 Q HN 0.493 nan 8.270 nan 0.000 0.421 478 N N 0.155 118.865 118.700 0.018 0.000 2.270 478 N HA -0.106 4.633 4.740 -0.001 0.000 0.181 478 N C 1.717 177.110 175.510 -0.194 0.000 1.016 478 N CA 0.825 53.883 53.050 0.013 0.000 0.870 478 N CB -0.098 38.465 38.487 0.128 0.000 0.979 478 N HN 0.297 nan 8.380 nan 0.000 0.431 479 M N 0.749 120.214 119.600 -0.225 0.000 2.117 479 M HA -0.109 4.371 4.480 -0.001 0.000 0.262 479 M C 1.508 177.582 176.300 -0.378 0.000 1.065 479 M CA 1.413 56.382 55.300 -0.552 0.000 1.114 479 M CB 0.152 32.639 32.600 -0.189 0.000 1.361 479 M HN -0.155 nan 8.290 nan 0.000 0.408 480 V N -0.526 119.274 119.914 -0.189 0.000 2.951 480 V HA -0.185 3.935 4.120 -0.001 0.000 0.255 480 V C 2.163 178.194 176.094 -0.106 0.000 1.088 480 V CA 1.714 63.923 62.300 -0.151 0.000 1.109 480 V CB -1.110 30.643 31.823 -0.117 0.000 0.724 480 V HN 0.588 nan 8.190 nan 0.000 0.471 481 H N -0.390 118.580 119.070 -0.167 0.000 2.395 481 H HA -0.136 4.420 4.556 -0.001 0.000 0.299 481 H C 2.216 177.466 175.328 -0.131 0.000 1.070 481 H CA 2.135 58.128 56.048 -0.091 0.000 1.356 481 H CB -0.412 29.319 29.762 -0.053 0.000 1.401 481 H HN 0.382 nan 8.280 nan 0.000 0.524 482 C N 0.352 119.420 119.300 -0.387 0.000 2.429 482 C HA -0.007 4.453 4.460 -0.001 0.000 0.277 482 C C 3.098 178.024 174.990 -0.107 0.000 1.262 482 C CA 1.043 59.701 59.018 -0.601 0.000 1.733 482 C CB -1.292 25.635 27.740 -1.354 0.000 2.010 482 C HN 0.782 nan 8.230 nan 0.000 0.483 483 A N 0.253 123.011 122.820 -0.103 0.000 1.902 483 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 483 A C 1.884 179.448 177.584 -0.034 0.000 1.181 483 A CA 2.250 54.299 52.037 0.020 0.000 0.623 483 A CB -0.690 18.269 19.000 -0.068 0.000 0.818 483 A HN 0.546 nan 8.150 nan 0.000 0.443 484 D N -0.516 119.839 120.400 -0.075 0.000 2.218 484 D HA -0.051 4.588 4.640 -0.001 0.000 0.204 484 D C 1.036 177.397 176.300 0.103 0.000 0.976 484 D CA 0.851 54.865 54.000 0.023 0.000 0.853 484 D CB -0.078 40.748 40.800 0.044 0.000 0.939 484 D HN 0.391 nan 8.370 nan 0.000 0.481 485 L N 0.261 121.513 121.223 0.048 0.000 3.094 485 L HA 0.181 4.520 4.340 -0.001 0.000 0.254 485 L C 1.215 178.227 176.870 0.237 0.000 1.298 485 L CA -0.060 54.856 54.840 0.127 0.000 1.050 485 L CB 0.413 42.465 42.059 -0.012 0.000 1.420 485 L HN -0.029 nan 8.230 nan 0.000 0.548 486 S N -3.446 112.364 115.700 0.183 0.000 2.535 486 S HA 0.010 4.479 4.470 -0.001 0.000 0.214 486 S C 1.206 175.758 174.600 -0.079 0.000 0.980 486 S CA -0.152 58.153 58.200 0.175 0.000 0.907 486 S CB -0.211 63.126 63.200 0.228 0.000 0.790 486 S HN 0.484 nan 8.310 nan 0.000 0.510 487 N N 2.785 121.423 118.700 -0.102 0.000 2.104 487 N HA -0.048 4.691 4.740 -0.001 0.000 0.190 487 N C -1.349 173.971 175.510 -0.316 0.000 1.024 487 N CA 1.415 54.390 53.050 -0.126 0.000 0.853 487 N CB -0.633 37.863 38.487 0.015 0.000 1.008 487 N HN 0.434 nan 8.380 nan 0.000 0.424 488 P HA -0.014 nan 4.420 nan 0.000 0.241 488 P C 0.818 177.799 177.300 -0.532 0.000 1.191 488 P CA 1.043 63.420 63.100 -1.204 0.000 0.771 488 P CB 0.062 31.265 31.700 -0.828 0.000 0.929 489 T N -4.872 109.478 114.554 -0.341 0.000 3.107 489 T HA 0.156 4.505 4.350 -0.001 0.000 0.249 489 T C 0.831 175.558 174.700 0.045 0.000 1.096 489 T CA -0.005 61.960 62.100 -0.225 0.000 1.012 489 T CB -0.236 68.334 68.868 -0.496 0.000 0.977 489 T HN -0.154 nan 8.240 nan 0.000 0.527 490 K N 2.021 122.412 120.400 -0.015 0.000 2.106 490 K HA 0.466 4.786 4.320 -0.001 0.000 0.246 490 K C -2.873 173.774 176.600 0.078 0.000 0.987 490 K CA -2.748 53.549 56.287 0.017 0.000 0.904 490 K CB 0.562 33.046 32.500 -0.027 0.000 1.071 490 K HN 0.007 nan 8.250 nan 0.000 0.453 491 P HA -0.086 nan 4.420 nan 0.000 0.263 491 P C 0.971 178.310 177.300 0.065 0.000 1.175 491 P CA -0.031 63.090 63.100 0.034 0.000 0.761 491 P CB 0.361 32.046 31.700 -0.026 0.000 0.794 492 L N 4.544 125.783 121.223 0.026 0.000 2.021 492 L HA -0.297 4.042 4.340 -0.001 0.000 0.215 492 L C 2.393 179.204 176.870 -0.099 0.000 1.074 492 L CA 2.090 56.907 54.840 -0.038 0.000 0.760 492 L CB -1.313 40.588 42.059 -0.264 0.000 0.889 492 L HN 0.468 nan 8.230 nan 0.000 0.433 493 Q N -1.384 118.346 119.800 -0.117 0.000 2.133 493 Q HA -0.250 4.089 4.340 -0.001 0.000 0.208 493 Q C 2.162 178.118 176.000 -0.073 0.000 0.991 493 Q CA 2.209 57.941 55.803 -0.118 0.000 0.867 493 Q CB -0.735 27.953 28.738 -0.082 0.000 0.911 493 Q HN 0.535 nan 8.270 nan 0.000 0.417 494 L N -0.870 120.365 121.223 0.020 0.000 2.049 494 L HA -0.104 4.236 4.340 -0.001 0.000 0.203 494 L C 2.603 179.618 176.870 0.243 0.000 1.074 494 L CA 0.965 55.875 54.840 0.117 0.000 0.749 494 L CB -0.633 41.537 42.059 0.185 0.000 0.907 494 L HN 0.218 nan 8.230 nan 0.000 0.439 495 Y N 1.372 121.781 120.300 0.183 0.000 2.151 495 Y HA -0.291 4.259 4.550 -0.001 0.000 0.284 495 Y C 2.751 178.804 175.900 0.256 0.000 1.166 495 Y CA 1.521 59.801 58.100 0.299 0.000 1.163 495 Y CB -0.545 38.057 38.460 0.235 0.000 0.974 495 Y HN 0.033 nan 8.280 nan 0.000 0.511 496 R N 0.017 120.532 120.500 0.026 0.000 2.096 496 R HA -0.183 4.156 4.340 -0.001 0.000 0.235 496 R C 2.258 178.528 176.300 -0.049 0.000 1.127 496 R CA 1.854 57.902 56.100 -0.087 0.000 0.968 496 R CB -0.106 30.085 30.300 -0.182 0.000 0.861 496 R HN 0.548 nan 8.270 nan 0.000 0.440 497 Q N -1.321 118.401 119.800 -0.129 0.000 2.123 497 Q HA -0.170 4.169 4.340 -0.001 0.000 0.199 497 Q C 1.802 177.704 176.000 -0.163 0.000 0.966 497 Q CA 1.491 57.106 55.803 -0.313 0.000 0.845 497 Q CB -0.083 28.206 28.738 -0.750 0.000 0.907 497 Q HN 0.470 nan 8.270 nan 0.000 0.439 498 W N 0.654 122.055 121.300 0.169 0.000 2.358 498 W HA -0.161 4.498 4.660 -0.001 0.000 0.303 498 W C 2.378 178.979 176.519 0.138 0.000 1.208 498 W CA 1.112 58.621 57.345 0.273 0.000 1.274 498 W CB -0.173 29.513 29.460 0.376 0.000 1.138 498 W HN 0.090 nan 8.180 nan 0.000 0.515 499 T N -0.101 114.636 114.554 0.306 0.000 2.746 499 T HA -0.206 4.143 4.350 -0.001 0.000 0.267 499 T C 1.023 175.690 174.700 -0.055 0.000 1.039 499 T CA 1.738 63.881 62.100 0.070 0.000 1.142 499 T CB -0.538 68.354 68.868 0.039 0.000 0.866 499 T HN 0.015 nan 8.240 nan 0.000 0.444 500 D N 0.880 121.262 120.400 -0.029 0.000 2.104 500 D HA -0.045 4.595 4.640 -0.001 0.000 0.194 500 D C 2.413 178.654 176.300 -0.097 0.000 0.994 500 D CA 1.032 54.989 54.000 -0.072 0.000 0.830 500 D CB -0.212 40.540 40.800 -0.080 0.000 0.959 500 D HN 0.293 nan 8.370 nan 0.000 0.452 501 R N -0.311 120.174 120.500 -0.025 0.000 2.075 501 R HA -0.067 4.272 4.340 -0.001 0.000 0.232 501 R C 2.245 178.503 176.300 -0.069 0.000 1.126 501 R CA 0.508 56.625 56.100 0.028 0.000 0.963 501 R CB -0.304 30.121 30.300 0.208 0.000 0.858 501 R HN 0.126 nan 8.270 nan 0.000 0.435 502 I N 0.552 120.997 120.570 -0.208 0.000 2.179 502 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 502 I C 1.845 177.426 176.117 -0.894 0.000 1.088 502 I CA 1.584 62.426 61.300 -0.763 0.000 1.357 502 I CB -0.097 37.245 38.000 -1.098 0.000 1.051 502 I HN 0.128 nan 8.210 nan 0.000 0.409 503 M N -0.351 118.838 119.600 -0.685 0.000 2.159 503 M HA -0.209 4.270 4.480 -0.001 0.000 0.263 503 M C 2.222 177.982 176.300 -0.899 0.000 1.063 503 M CA 1.476 56.264 55.300 -0.854 0.000 1.110 503 M CB -1.508 30.663 32.600 -0.715 0.000 1.374 503 M HN 0.375 nan 8.290 nan 0.000 0.411 504 E N 0.245 120.182 120.200 -0.439 0.000 2.077 504 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 504 E C 1.964 178.511 176.600 -0.087 0.000 0.989 504 E CA 1.492 57.793 56.400 -0.164 0.000 0.800 504 E CB 0.036 29.704 29.700 -0.053 0.000 0.746 504 E HN 0.605 nan 8.360 nan 0.000 0.452 505 E N -0.644 119.478 120.200 -0.130 0.000 2.072 505 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 505 E C 1.802 178.464 176.600 0.102 0.000 0.985 505 E CA 1.031 57.425 56.400 -0.011 0.000 0.801 505 E CB -0.122 29.564 29.700 -0.022 0.000 0.750 505 E HN 0.232 nan 8.360 nan 0.000 0.452 506 F N 0.161 119.996 119.950 -0.192 0.000 2.134 506 F HA -0.140 4.387 4.527 -0.001 0.000 0.299 506 F C 2.045 177.838 175.800 -0.011 0.000 1.097 506 F CA 0.804 58.711 58.000 -0.155 0.000 1.264 506 F CB -0.951 37.885 39.000 -0.274 0.000 1.001 506 F HN 0.125 nan 8.300 nan 0.000 0.479 507 F N 0.337 120.366 119.950 0.131 0.000 2.234 507 F HA -0.104 4.423 4.527 -0.001 0.000 0.299 507 F C 2.385 178.191 175.800 0.010 0.000 1.087 507 F CA 0.761 58.781 58.000 0.033 0.000 1.340 507 F CB -1.286 37.707 39.000 -0.011 0.000 1.031 507 F HN -0.048 nan 8.300 nan 0.000 0.500 508 R N -0.135 120.481 120.500 0.192 0.000 2.115 508 R HA -0.155 4.185 4.340 -0.001 0.000 0.226 508 R C 2.176 178.494 176.300 0.031 0.000 1.100 508 R CA 1.062 57.221 56.100 0.098 0.000 0.980 508 R CB -0.430 29.915 30.300 0.076 0.000 0.875 508 R HN 0.390 nan 8.270 nan 0.000 0.445 509 Q N 0.226 120.033 119.800 0.011 0.000 2.046 509 Q HA -0.120 4.219 4.340 -0.001 0.000 0.200 509 Q C 2.047 178.008 176.000 -0.065 0.000 0.975 509 Q CA 1.775 57.489 55.803 -0.149 0.000 0.836 509 Q CB -0.257 28.381 28.738 -0.167 0.000 0.896 509 Q HN 0.385 nan 8.270 nan 0.000 0.428 510 G N 0.812 109.640 108.800 0.046 0.000 2.469 510 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.220 510 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.220 510 G C 0.978 175.920 174.900 0.070 0.000 1.136 510 G CA 1.187 46.336 45.100 0.082 0.000 0.759 510 G HN 0.414 nan 8.290 nan 0.000 0.562 511 D N 0.238 120.673 120.400 0.060 0.000 2.144 511 D HA -0.021 4.618 4.640 -0.001 0.000 0.200 511 D C 2.685 179.024 176.300 0.065 0.000 0.978 511 D CA 0.492 54.523 54.000 0.052 0.000 0.833 511 D CB -0.191 40.635 40.800 0.044 0.000 0.961 511 D HN 0.271 nan 8.370 nan 0.000 0.470 512 R N 0.641 121.175 120.500 0.057 0.000 2.075 512 R HA -0.068 4.272 4.340 -0.001 0.000 0.232 512 R C 2.189 178.600 176.300 0.185 0.000 1.126 512 R CA 0.953 57.114 56.100 0.102 0.000 0.963 512 R CB -0.047 30.283 30.300 0.050 0.000 0.858 512 R HN 0.272 nan 8.270 nan 0.000 0.435 513 E N -0.007 120.314 120.200 0.201 0.000 2.110 513 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 513 E C 2.044 178.723 176.600 0.131 0.000 0.988 513 E CA 0.924 57.458 56.400 0.224 0.000 0.804 513 E CB -0.032 29.792 29.700 0.206 0.000 0.745 513 E HN 0.196 nan 8.360 nan 0.000 0.458 514 R N 1.154 121.716 120.500 0.103 0.000 2.075 514 R HA -0.154 4.186 4.340 -0.001 0.000 0.232 514 R C 1.871 178.214 176.300 0.071 0.000 1.126 514 R CA 1.431 57.579 56.100 0.080 0.000 0.963 514 R CB 0.079 30.425 30.300 0.076 0.000 0.858 514 R HN 0.162 nan 8.270 nan 0.000 0.435 515 E N -0.243 120.003 120.200 0.077 0.000 2.150 515 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 515 E C 1.969 178.607 176.600 0.063 0.000 0.985 515 E CA 0.725 57.165 56.400 0.066 0.000 0.814 515 E CB 0.069 29.810 29.700 0.068 0.000 0.752 515 E HN 0.294 nan 8.360 nan 0.000 0.466 516 R N -0.482 120.065 120.500 0.079 0.000 2.276 516 R HA -0.011 4.329 4.340 -0.001 0.000 0.203 516 R C 1.190 177.515 176.300 0.041 0.000 1.017 516 R CA 0.709 56.845 56.100 0.060 0.000 1.010 516 R CB 0.318 30.660 30.300 0.071 0.000 0.900 516 R HN 0.288 nan 8.270 nan 0.000 0.469 517 G N 0.948 109.776 108.800 0.046 0.000 2.141 517 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.242 517 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.242 517 G C 0.173 175.092 174.900 0.031 0.000 0.982 517 G CA 0.159 45.279 45.100 0.034 0.000 0.662 517 G HN 0.161 nan 8.290 nan 0.000 0.527 518 M N 0.513 120.138 119.600 0.043 0.000 2.267 518 M HA 0.454 4.933 4.480 -0.001 0.000 0.303 518 M C 0.421 176.749 176.300 0.046 0.000 1.164 518 M CA -0.629 54.693 55.300 0.037 0.000 1.060 518 M CB 0.449 33.075 32.600 0.043 0.000 1.455 518 M HN -0.011 nan 8.290 nan 0.000 0.483 519 E N 1.811 122.033 120.200 0.037 0.000 2.360 519 E HA 0.221 4.571 4.350 -0.001 0.000 0.269 519 E C -0.579 176.055 176.600 0.057 0.000 1.022 519 E CA 0.122 56.547 56.400 0.040 0.000 0.887 519 E CB 0.291 30.008 29.700 0.028 0.000 0.990 519 E HN 0.475 nan 8.360 nan 0.000 0.426 520 I N 2.081 122.687 120.570 0.060 0.000 2.496 520 I HA -0.005 4.165 4.170 -0.001 0.000 0.285 520 I C 0.689 176.841 176.117 0.060 0.000 1.080 520 I CA -0.196 61.146 61.300 0.070 0.000 1.404 520 I CB 0.591 38.633 38.000 0.069 0.000 1.403 520 I HN 0.219 nan 8.210 nan 0.000 0.539 521 S N 7.179 122.913 115.700 0.057 0.000 2.579 521 S HA 0.160 4.629 4.470 -0.001 0.000 0.275 521 S C -2.201 172.423 174.600 0.040 0.000 1.345 521 S CA -0.904 57.316 58.200 0.034 0.000 1.031 521 S CB 0.102 63.302 63.200 -0.000 0.000 0.892 521 S HN 0.425 nan 8.310 nan 0.000 0.529 522 P HA 0.003 nan 4.420 nan 0.000 0.261 522 P C 0.409 177.752 177.300 0.072 0.000 1.173 522 P CA 0.529 63.686 63.100 0.096 0.000 0.760 522 P CB 0.091 31.887 31.700 0.160 0.000 0.783 523 M N -0.322 119.302 119.600 0.041 0.000 2.939 523 M HA -0.207 4.272 4.480 -0.001 0.000 0.194 523 M C 0.231 176.605 176.300 0.124 0.000 0.617 523 M CA 0.767 56.071 55.300 0.007 0.000 0.734 523 M CB -2.970 29.469 32.600 -0.270 0.000 2.637 523 M HN 0.371 nan 8.290 nan 0.000 0.316 524 C N -0.084 119.293 119.300 0.129 0.000 3.038 524 C HA 0.232 4.691 4.460 -0.001 0.000 0.279 524 C C 0.989 176.151 174.990 0.287 0.000 1.276 524 C CA -0.228 58.923 59.018 0.222 0.000 1.697 524 C CB -0.126 27.653 27.740 0.065 0.000 2.032 524 C HN 0.486 nan 8.230 nan 0.000 0.636 525 D N 1.368 121.880 120.400 0.186 0.000 2.373 525 D HA 0.134 4.773 4.640 -0.001 0.000 0.227 525 D C 1.179 177.313 176.300 -0.277 0.000 1.091 525 D CA -0.119 53.877 54.000 -0.007 0.000 0.840 525 D CB 0.869 41.684 40.800 0.025 0.000 1.060 525 D HN 0.452 nan 8.370 nan 0.000 0.502 526 K N 3.103 123.055 120.400 -0.747 0.000 2.283 526 K HA -0.119 4.200 4.320 -0.001 0.000 0.202 526 K C 0.698 176.846 176.600 -0.754 0.000 1.048 526 K CA 0.931 56.390 56.287 -1.381 0.000 0.948 526 K CB -0.036 31.661 32.500 -1.337 0.000 0.742 526 K HN 0.422 nan 8.250 nan 0.000 0.458 527 H N 0.199 119.106 119.070 -0.273 0.000 2.539 527 H HA 0.113 4.668 4.556 -0.001 0.000 0.267 527 H C -0.020 175.252 175.328 -0.093 0.000 0.982 527 H CA 0.361 56.319 56.048 -0.149 0.000 1.146 527 H CB 0.266 29.971 29.762 -0.097 0.000 1.382 527 H HN 0.263 nan 8.280 nan 0.000 0.577 528 N N 0.632 119.328 118.700 -0.006 0.000 2.785 528 N HA 0.261 5.000 4.740 -0.001 0.000 0.224 528 N C -1.657 173.876 175.510 0.038 0.000 1.448 528 N CA -0.055 53.011 53.050 0.026 0.000 0.748 528 N CB 0.366 38.880 38.487 0.045 0.000 1.385 528 N HN 0.139 nan 8.380 nan 0.000 0.538 529 A N 0.531 123.378 122.820 0.046 0.000 2.359 529 A HA 0.699 5.018 4.320 -0.001 0.000 0.303 529 A C -0.678 176.965 177.584 0.098 0.000 1.066 529 A CA -0.554 51.553 52.037 0.117 0.000 0.730 529 A CB 1.053 20.217 19.000 0.274 0.000 1.211 529 A HN 0.234 nan 8.150 nan 0.000 0.439 530 S N 2.350 118.097 115.700 0.078 0.000 2.475 530 S HA 0.240 4.709 4.470 -0.001 0.000 0.249 530 S C 1.068 175.700 174.600 0.054 0.000 1.298 530 S CA -0.497 57.741 58.200 0.062 0.000 1.125 530 S CB 0.857 64.087 63.200 0.051 0.000 1.054 530 S HN 0.552 nan 8.310 nan 0.000 0.484 531 V N 2.576 122.531 119.914 0.068 0.000 2.427 531 V HA -0.149 3.971 4.120 -0.001 0.000 0.248 531 V C 2.098 178.212 176.094 0.034 0.000 1.051 531 V CA 1.817 64.141 62.300 0.040 0.000 1.048 531 V CB -0.417 31.450 31.823 0.074 0.000 0.666 531 V HN 0.548 nan 8.190 nan 0.000 0.456 532 E N 0.239 120.499 120.200 0.101 0.000 2.031 532 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 532 E C 2.225 178.878 176.600 0.089 0.000 0.994 532 E CA 1.280 57.783 56.400 0.172 0.000 0.800 532 E CB -0.267 29.503 29.700 0.118 0.000 0.752 532 E HN 0.506 nan 8.360 nan 0.000 0.447 533 K N 0.381 120.821 120.400 0.065 0.000 1.991 533 K HA -0.173 4.146 4.320 -0.001 0.000 0.212 533 K C 2.377 179.018 176.600 0.069 0.000 1.049 533 K CA 1.660 57.988 56.287 0.068 0.000 0.932 533 K CB -0.421 32.117 32.500 0.063 0.000 0.717 533 K HN 0.174 nan 8.250 nan 0.000 0.441 534 S N 1.066 116.789 115.700 0.039 0.000 2.389 534 S HA -0.266 4.203 4.470 -0.001 0.000 0.231 534 S C 1.985 176.619 174.600 0.057 0.000 1.052 534 S CA 1.374 59.590 58.200 0.025 0.000 1.053 534 S CB -0.336 62.822 63.200 -0.069 0.000 0.886 534 S HN 0.219 nan 8.310 nan 0.000 0.456 535 Q N 0.470 120.247 119.800 -0.038 0.000 2.230 535 Q HA 0.146 4.486 4.340 -0.001 0.000 0.202 535 Q C 2.498 178.556 176.000 0.095 0.000 0.963 535 Q CA 1.091 56.865 55.803 -0.048 0.000 0.866 535 Q CB -0.739 27.595 28.738 -0.673 0.000 0.931 535 Q HN 0.595 nan 8.270 nan 0.000 0.452 536 V N -0.052 119.918 119.914 0.094 0.000 2.488 536 V HA -0.098 4.022 4.120 -0.001 0.000 0.246 536 V C 2.173 178.361 176.094 0.156 0.000 1.046 536 V CA 1.770 64.145 62.300 0.125 0.000 1.053 536 V CB -0.778 31.113 31.823 0.114 0.000 0.679 536 V HN 0.387 nan 8.190 nan 0.000 0.458 537 G N -0.747 108.194 108.800 0.236 0.000 2.394 537 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.215 537 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.215 537 G C 1.520 176.696 174.900 0.459 0.000 1.165 537 G CA 0.765 46.112 45.100 0.413 0.000 0.784 537 G HN 0.428 nan 8.290 nan 0.000 0.535 538 F N 1.827 121.895 119.950 0.197 0.000 2.091 538 F HA -0.101 4.425 4.527 -0.001 0.000 0.299 538 F C 2.410 178.265 175.800 0.092 0.000 1.103 538 F CA 1.192 59.282 58.000 0.150 0.000 1.228 538 F CB -0.440 38.631 39.000 0.118 0.000 0.984 538 F HN 0.128 nan 8.300 nan 0.000 0.477 539 I N -0.024 120.510 120.570 -0.060 0.000 2.252 539 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 539 I C 2.028 178.101 176.117 -0.074 0.000 1.102 539 I CA 1.502 62.707 61.300 -0.160 0.000 1.385 539 I CB -0.597 37.381 38.000 -0.037 0.000 1.064 539 I HN 0.048 nan 8.210 nan 0.000 0.414 540 D N 0.089 120.438 120.400 -0.086 0.000 2.144 540 D HA -0.160 4.479 4.640 -0.001 0.000 0.200 540 D C 1.900 178.011 176.300 -0.315 0.000 0.978 540 D CA 1.682 55.522 54.000 -0.268 0.000 0.833 540 D CB -0.184 40.319 40.800 -0.495 0.000 0.961 540 D HN 0.419 nan 8.370 nan 0.000 0.470 541 Y N -0.794 119.533 120.300 0.044 0.000 2.497 541 Y HA 0.287 4.836 4.550 -0.001 0.000 0.265 541 Y C 1.922 177.828 175.900 0.010 0.000 1.111 541 Y CA 0.067 58.200 58.100 0.055 0.000 1.288 541 Y CB 0.663 39.176 38.460 0.089 0.000 1.082 541 Y HN -0.110 nan 8.280 nan 0.000 0.536 542 I N -2.929 117.647 120.570 0.009 0.000 3.814 542 I HA -0.052 4.118 4.170 -0.001 0.000 0.264 542 I C 1.593 177.594 176.117 -0.194 0.000 1.145 542 I CA 0.222 61.392 61.300 -0.216 0.000 1.375 542 I CB 0.037 37.639 38.000 -0.663 0.000 1.638 542 I HN -0.272 nan 8.210 nan 0.000 0.432 543 V N 0.977 120.686 119.914 -0.342 0.000 2.379 543 V HA -0.230 3.890 4.120 -0.001 0.000 0.245 543 V C 2.388 178.521 176.094 0.065 0.000 1.044 543 V CA 2.004 64.179 62.300 -0.208 0.000 1.036 543 V CB -0.811 30.730 31.823 -0.470 0.000 0.664 543 V HN 0.480 nan 8.190 nan 0.000 0.453 544 H N 0.711 119.757 119.070 -0.040 0.000 2.363 544 H HA -0.049 4.507 4.556 -0.001 0.000 0.301 544 H C -0.177 175.195 175.328 0.075 0.000 1.074 544 H CA 1.675 57.742 56.048 0.031 0.000 1.354 544 H CB -0.704 29.042 29.762 -0.027 0.000 1.397 544 H HN 0.326 nan 8.280 nan 0.000 0.516 545 P HA -0.146 nan 4.420 nan 0.000 0.216 545 P C 1.907 179.226 177.300 0.031 0.000 1.150 545 P CA 0.771 63.911 63.100 0.066 0.000 0.837 545 P CB -0.107 31.659 31.700 0.110 0.000 0.786 546 L N -1.697 119.561 121.223 0.057 0.000 1.994 546 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 546 L C 2.106 178.940 176.870 -0.060 0.000 1.071 546 L CA 1.849 56.689 54.840 -0.001 0.000 0.745 546 L CB -1.441 40.628 42.059 0.017 0.000 0.892 546 L HN -0.049 nan 8.230 nan 0.000 0.431 547 W N 0.163 121.430 121.300 -0.055 0.000 2.436 547 W HA -0.089 4.571 4.660 -0.001 0.000 0.284 547 W C 2.633 179.111 176.519 -0.070 0.000 1.225 547 W CA 1.252 58.569 57.345 -0.048 0.000 1.271 547 W CB -0.065 29.323 29.460 -0.121 0.000 1.114 547 W HN 0.295 nan 8.180 nan 0.000 0.559 548 E N -0.237 119.955 120.200 -0.013 0.000 2.085 548 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 548 E C 1.731 178.340 176.600 0.016 0.000 0.994 548 E CA 2.045 58.400 56.400 -0.076 0.000 0.801 548 E CB -0.096 29.492 29.700 -0.186 0.000 0.743 548 E HN 0.143 nan 8.360 nan 0.000 0.453 549 T N 0.571 115.139 114.554 0.023 0.000 2.857 549 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 549 T C 1.262 175.983 174.700 0.036 0.000 1.048 549 T CA 0.933 63.043 62.100 0.017 0.000 1.139 549 T CB -0.422 68.451 68.868 0.008 0.000 0.874 549 T HN 0.426 nan 8.240 nan 0.000 0.455 550 W N 2.198 123.428 121.300 -0.117 0.000 2.358 550 W HA -0.072 4.588 4.660 -0.001 0.000 0.303 550 W C 2.441 178.937 176.519 -0.038 0.000 1.208 550 W CA 1.147 58.410 57.345 -0.136 0.000 1.274 550 W CB -0.452 28.809 29.460 -0.331 0.000 1.138 550 W HN 0.302 nan 8.180 nan 0.000 0.515 551 A N 0.775 123.674 122.820 0.133 0.000 1.902 551 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 551 A C 1.613 179.196 177.584 -0.002 0.000 1.181 551 A CA 2.264 54.346 52.037 0.076 0.000 0.623 551 A CB -1.135 17.942 19.000 0.128 0.000 0.818 551 A HN 0.247 nan 8.150 nan 0.000 0.443 552 D N -0.641 119.749 120.400 -0.015 0.000 2.123 552 D HA -0.148 4.491 4.640 -0.001 0.000 0.196 552 D C 1.789 178.021 176.300 -0.113 0.000 0.992 552 D CA 1.280 55.252 54.000 -0.046 0.000 0.833 552 D CB -0.288 40.475 40.800 -0.061 0.000 0.954 552 D HN 0.340 nan 8.370 nan 0.000 0.455 553 L N 0.249 121.331 121.223 -0.234 0.000 2.017 553 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 553 L C 1.771 178.445 176.870 -0.328 0.000 1.073 553 L CA 1.314 55.956 54.840 -0.330 0.000 0.745 553 L CB -0.160 41.576 42.059 -0.538 0.000 0.894 553 L HN 0.114 nan 8.230 nan 0.000 0.432 554 V N -3.210 116.465 119.914 -0.399 0.000 3.271 554 V HA 0.179 4.298 4.120 -0.001 0.000 0.327 554 V C 0.974 176.986 176.094 -0.137 0.000 1.389 554 V CA -0.657 61.462 62.300 -0.303 0.000 1.156 554 V CB -1.495 30.089 31.823 -0.397 0.000 1.103 554 V HN 0.376 nan 8.190 nan 0.000 0.453 555 H N 4.148 123.120 119.070 -0.164 0.000 3.140 555 H HA 0.102 4.657 4.556 -0.001 0.000 0.316 555 H C -1.780 173.500 175.328 -0.080 0.000 0.986 555 H CA 0.141 56.129 56.048 -0.101 0.000 1.397 555 H CB 1.830 31.540 29.762 -0.086 0.000 1.377 555 H HN 0.366 nan 8.280 nan 0.000 0.585 556 P HA 0.113 nan 4.420 nan 0.000 0.269 556 P C 0.176 177.298 177.300 -0.296 0.000 1.478 556 P CA -0.220 62.444 63.100 -0.726 0.000 1.045 556 P CB 0.446 31.709 31.700 -0.730 0.000 1.512 557 D N 1.476 121.766 120.400 -0.185 0.000 2.182 557 D HA -0.121 4.518 4.640 -0.001 0.000 0.201 557 D C 1.617 177.866 176.300 -0.085 0.000 0.986 557 D CA 1.391 55.326 54.000 -0.108 0.000 0.847 557 D CB -0.380 40.381 40.800 -0.065 0.000 0.942 557 D HN 0.239 nan 8.370 nan 0.000 0.467 558 A N 0.122 122.910 122.820 -0.053 0.000 2.379 558 A HA 0.068 4.388 4.320 -0.001 0.000 0.236 558 A C 1.807 179.353 177.584 -0.062 0.000 1.272 558 A CA -0.018 52.013 52.037 -0.011 0.000 0.886 558 A CB 0.096 19.228 19.000 0.220 0.000 0.962 558 A HN -0.038 nan 8.150 nan 0.000 0.504 559 Q N 0.899 120.647 119.800 -0.087 0.000 2.079 559 Q HA -0.154 4.185 4.340 -0.001 0.000 0.200 559 Q C 1.027 176.981 176.000 -0.077 0.000 0.974 559 Q CA 2.190 57.952 55.803 -0.068 0.000 0.840 559 Q CB -0.169 28.521 28.738 -0.080 0.000 0.898 559 Q HN 0.569 nan 8.270 nan 0.000 0.430 560 D N -0.298 120.040 120.400 -0.103 0.000 2.144 560 D HA -0.122 4.518 4.640 -0.001 0.000 0.199 560 D C 1.844 178.057 176.300 -0.144 0.000 0.984 560 D CA 1.066 55.007 54.000 -0.097 0.000 0.834 560 D CB -0.130 40.618 40.800 -0.087 0.000 0.955 560 D HN 0.358 nan 8.370 nan 0.000 0.465 561 I N 0.194 120.603 120.570 -0.269 0.000 2.226 561 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 561 I C 2.207 178.145 176.117 -0.299 0.000 1.100 561 I CA 0.584 61.630 61.300 -0.423 0.000 1.374 561 I CB -0.003 37.513 38.000 -0.807 0.000 1.057 561 I HN -0.004 nan 8.210 nan 0.000 0.413 562 L N 0.194 121.309 121.223 -0.181 0.000 2.270 562 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 562 L C 1.851 178.715 176.870 -0.009 0.000 1.104 562 L CA 1.684 56.475 54.840 -0.081 0.000 0.804 562 L CB -0.614 41.439 42.059 -0.010 0.000 0.937 562 L HN 0.148 nan 8.230 nan 0.000 0.450 563 D N -1.205 119.182 120.400 -0.021 0.000 2.117 563 D HA -0.138 4.501 4.640 -0.001 0.000 0.198 563 D C 1.941 178.248 176.300 0.012 0.000 0.982 563 D CA 1.747 55.752 54.000 0.008 0.000 0.828 563 D CB -0.081 40.718 40.800 -0.001 0.000 0.967 563 D HN 0.310 nan 8.370 nan 0.000 0.464 564 T N 1.673 116.218 114.554 -0.015 0.000 2.708 564 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 564 T C 1.988 176.701 174.700 0.021 0.000 1.037 564 T CA 0.481 62.586 62.100 0.009 0.000 1.146 564 T CB -0.425 68.448 68.868 0.007 0.000 0.865 564 T HN 0.022 nan 8.240 nan 0.000 0.435 565 L N 1.521 122.724 121.223 -0.033 0.000 2.051 565 L HA -0.165 4.175 4.340 -0.001 0.000 0.214 565 L C 2.238 179.153 176.870 0.074 0.000 1.076 565 L CA 1.870 56.697 54.840 -0.023 0.000 0.758 565 L CB -0.626 41.388 42.059 -0.074 0.000 0.890 565 L HN 0.310 nan 8.230 nan 0.000 0.433 566 E N -1.105 119.146 120.200 0.085 0.000 2.076 566 E HA -0.170 4.179 4.350 -0.001 0.000 0.190 566 E C 1.808 178.461 176.600 0.088 0.000 0.979 566 E CA 0.965 57.408 56.400 0.072 0.000 0.807 566 E CB -0.142 29.595 29.700 0.062 0.000 0.761 566 E HN 0.528 nan 8.360 nan 0.000 0.454 567 D N 0.892 121.347 120.400 0.093 0.000 2.123 567 D HA -0.136 4.504 4.640 -0.001 0.000 0.196 567 D C 1.603 178.018 176.300 0.193 0.000 0.992 567 D CA 0.926 54.997 54.000 0.117 0.000 0.833 567 D CB -0.272 40.581 40.800 0.088 0.000 0.954 567 D HN 0.069 nan 8.370 nan 0.000 0.455 568 N N 0.366 119.200 118.700 0.223 0.000 2.270 568 N HA -0.088 4.651 4.740 -0.001 0.000 0.181 568 N C 1.721 177.521 175.510 0.483 0.000 1.016 568 N CA 0.276 53.555 53.050 0.381 0.000 0.870 568 N CB -0.134 38.623 38.487 0.450 0.000 0.979 568 N HN 0.164 nan 8.380 nan 0.000 0.431 569 R N 1.157 121.847 120.500 0.318 0.000 2.075 569 R HA -0.078 4.261 4.340 -0.001 0.000 0.232 569 R C 1.340 177.781 176.300 0.235 0.000 1.126 569 R CA 1.172 57.430 56.100 0.263 0.000 0.963 569 R CB -0.018 30.351 30.300 0.115 0.000 0.858 569 R HN 0.026 nan 8.270 nan 0.000 0.435 570 E N -0.384 119.929 120.200 0.188 0.000 2.153 570 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 570 E C 1.413 178.110 176.600 0.161 0.000 0.988 570 E CA 1.067 57.551 56.400 0.140 0.000 0.811 570 E CB -0.440 29.326 29.700 0.110 0.000 0.746 570 E HN 0.399 nan 8.360 nan 0.000 0.466 571 W N -0.599 120.741 121.300 0.066 0.000 2.381 571 W HA -0.183 4.476 4.660 -0.002 0.000 0.301 571 W C 1.630 178.129 176.519 -0.033 0.000 1.205 571 W CA 1.389 58.730 57.345 -0.007 0.000 1.285 571 W CB -0.573 28.852 29.460 -0.058 0.000 1.133 571 W HN 0.098 nan 8.180 nan 0.000 0.521 572 Y N 0.635 120.983 120.300 0.081 0.000 2.293 572 Y HA -0.239 4.310 4.550 -0.001 0.000 0.291 572 Y C 2.673 178.472 175.900 -0.168 0.000 1.137 572 Y CA 2.221 60.257 58.100 -0.107 0.000 1.202 572 Y CB -0.955 37.574 38.460 0.116 0.000 0.990 572 Y HN 0.102 nan 8.280 nan 0.000 0.537 573 Q N 0.286 120.125 119.800 0.064 0.000 2.050 573 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 573 Q C 2.393 178.340 176.000 -0.087 0.000 0.980 573 Q CA 2.416 58.226 55.803 0.011 0.000 0.840 573 Q CB -0.431 28.327 28.738 0.033 0.000 0.898 573 Q HN 0.377 nan 8.270 nan 0.000 0.424 574 S N -1.788 113.814 115.700 -0.163 0.000 2.469 574 S HA -0.097 4.372 4.470 -0.001 0.000 0.238 574 S C 1.766 176.189 174.600 -0.296 0.000 0.998 574 S CA 1.373 59.450 58.200 -0.206 0.000 0.957 574 S CB -0.416 62.659 63.200 -0.209 0.000 0.764 574 S HN 0.408 nan 8.310 nan 0.000 0.514 575 T N 1.315 115.615 114.554 -0.424 0.000 3.044 575 T HA 0.398 4.748 4.350 -0.001 0.000 0.250 575 T C 0.419 174.982 174.700 -0.228 0.000 1.081 575 T CA -0.308 61.508 62.100 -0.474 0.000 1.040 575 T CB -0.363 67.955 68.868 -0.916 0.000 0.962 575 T HN 0.403 nan 8.240 nan 0.000 0.506 576 I N 3.834 124.325 120.570 -0.133 0.000 2.662 576 I HA 0.100 4.269 4.170 -0.001 0.000 0.285 576 I C -2.016 174.074 176.117 -0.046 0.000 1.161 576 I CA -1.730 59.540 61.300 -0.050 0.000 1.415 576 I CB 0.415 38.407 38.000 -0.013 0.000 1.385 576 I HN 0.027 nan 8.210 nan 0.000 0.552 577 P HA 0.082 nan 4.420 nan 0.000 0.269 577 P C -1.138 176.159 177.300 -0.005 0.000 1.209 577 P CA -0.234 62.855 63.100 -0.019 0.000 0.776 577 P CB 0.462 32.159 31.700 -0.006 0.000 0.876 578 Q N 0.997 120.795 119.800 -0.002 0.000 2.333 578 Q HA 0.606 4.945 4.340 -0.001 0.000 0.267 578 Q C -0.371 175.646 176.000 0.028 0.000 1.012 578 Q CA -0.957 54.854 55.803 0.012 0.000 0.824 578 Q CB 2.656 31.399 28.738 0.010 0.000 1.290 578 Q HN 0.526 nan 8.270 nan 0.000 0.449 579 A N 2.302 125.148 122.820 0.043 0.000 2.466 579 A HA 0.184 4.503 4.320 -0.001 0.000 0.238 579 A C 0.221 177.887 177.584 0.136 0.000 1.074 579 A CA 0.457 52.537 52.037 0.071 0.000 0.774 579 A CB 0.078 19.114 19.000 0.061 0.000 1.015 579 A HN 0.895 nan 8.150 nan 0.000 0.498 580 H N 0.000 119.068 119.070 -0.003 0.000 2.539 580 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 580 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 580 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 580 H HN 0.000 nan 8.280 nan 0.000 0.496