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 3l0i_1_A DATA FIRST_RESID 210 DATA SEQUENCE SFSNXVSAKK FYNKAIXXFT APKXXAEXVS VKTHIXRPID FXLXGLREEF DATA SEQUENCE NLYSEDXXHL SAPGTIRLLR EKNLLPEEQI ARIESVYNQA XSKRFELHAE DATA SEQUENCE HXXEHDEXPY SDAKAXLDEV AKIRELGVQR VTRIENLENA KKLWDNANSX DATA SEQUENCE LEKGNISGYL KAANELHKFX KEKNLKEDDL RPELSDKTIS PKGYAILQSL DATA SEQUENCE WGAASDYSRA AATLTESTVE PGLVSAVNKX SAFFXDCKLS PNERATPDPD DATA SEQUENCE FKVGKSKILV GIXQFIKDVA DPTSKIWXHN TKALXNHKIA AIQKLERSNN DATA SEQUENCE VNDETLESVL SSKGENLSEY LSYKY 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 210 S HA 0.000 nan 4.470 nan 0.000 0.327 210 S C 0.000 174.578 174.600 -0.037 0.000 1.055 210 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 210 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 211 F N 2.270 122.198 119.950 -0.037 0.000 2.795 211 F HA 0.702 5.229 4.527 -0.000 0.000 0.303 211 F C 1.472 177.254 175.800 -0.030 0.000 1.186 211 F CA 1.091 59.069 58.000 -0.036 0.000 1.415 211 F CB -1.734 37.245 39.000 -0.035 0.000 1.106 211 F HN 1.214 nan 8.300 nan 0.000 0.558 212 S N 1.316 117.001 115.700 -0.025 0.000 3.024 212 S HA 0.255 4.725 4.470 -0.000 0.000 0.316 212 S C 0.506 175.094 174.600 -0.020 0.000 1.197 212 S CA -0.275 57.915 58.200 -0.018 0.000 1.097 212 S CB -1.624 61.570 63.200 -0.009 0.000 1.471 212 S HN 0.767 nan 8.310 nan 0.000 0.543 216 S N 0.423 116.054 115.700 -0.116 0.000 2.456 216 S HA 0.343 4.813 4.470 -0.000 0.000 0.224 216 S C 2.240 176.739 174.600 -0.170 0.000 1.035 216 S CA 1.537 59.612 58.200 -0.208 0.000 0.940 216 S CB 0.551 63.663 63.200 -0.147 0.000 0.799 216 S HN 1.374 nan 8.310 nan 0.000 0.508 217 A N 2.426 125.213 122.820 -0.055 0.000 1.940 217 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 217 A C 1.892 179.338 177.584 -0.229 0.000 1.176 217 A CA 2.092 54.058 52.037 -0.118 0.000 0.631 217 A CB -0.484 18.433 19.000 -0.140 0.000 0.814 217 A HN 0.597 nan 8.150 nan 0.000 0.446 218 K N 0.164 120.526 120.400 -0.063 0.000 2.418 218 K HA 0.057 4.377 4.320 -0.000 0.000 0.195 218 K C 1.692 178.263 176.600 -0.048 0.000 1.035 218 K CA 1.305 57.622 56.287 0.051 0.000 1.003 218 K CB -0.034 32.503 32.500 0.062 0.000 0.793 218 K HN 0.400 nan 8.250 nan 0.000 0.494 219 K N 0.543 120.827 120.400 -0.194 0.000 2.031 219 K HA -0.079 4.240 4.320 -0.000 0.000 0.205 219 K C 1.290 177.676 176.600 -0.356 0.000 1.049 219 K CA 1.165 57.256 56.287 -0.326 0.000 0.939 219 K CB -0.180 32.024 32.500 -0.494 0.000 0.717 219 K HN 0.164 nan 8.250 nan 0.000 0.438 220 F N 0.378 120.202 119.950 -0.209 0.000 2.234 220 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 220 F C 2.029 177.758 175.800 -0.118 0.000 1.087 220 F CA 0.925 58.801 58.000 -0.207 0.000 1.340 220 F CB -0.565 38.329 39.000 -0.176 0.000 1.031 220 F HN 0.065 nan 8.300 nan 0.000 0.500 221 Y N -0.167 120.193 120.300 0.101 0.000 2.243 221 Y HA -0.095 4.455 4.550 -0.000 0.000 0.293 221 Y C 2.311 178.199 175.900 -0.021 0.000 1.124 221 Y CA 0.595 58.726 58.100 0.051 0.000 1.159 221 Y CB -1.142 37.338 38.460 0.033 0.000 1.008 221 Y HN -0.003 nan 8.280 nan 0.000 0.527 222 N N 0.241 118.987 118.700 0.077 0.000 2.244 222 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 222 N C 1.677 177.097 175.510 -0.150 0.000 1.016 222 N CA 1.030 54.059 53.050 -0.035 0.000 0.866 222 N CB -0.153 38.289 38.487 -0.074 0.000 0.980 222 N HN 0.349 nan 8.380 nan 0.000 0.430 223 K N 0.489 120.734 120.400 -0.259 0.000 2.148 223 K HA 0.060 4.380 4.320 -0.000 0.000 0.204 223 K C 1.789 178.103 176.600 -0.478 0.000 1.050 223 K CA 0.881 56.849 56.287 -0.532 0.000 0.942 223 K CB 0.013 32.045 32.500 -0.779 0.000 0.724 223 K HN 0.103 nan 8.250 nan 0.000 0.446 224 A N 1.346 124.118 122.820 -0.080 0.000 2.066 224 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 224 A C 1.463 179.155 177.584 0.180 0.000 1.157 224 A CA 1.050 53.195 52.037 0.180 0.000 0.670 224 A CB -0.587 18.590 19.000 0.297 0.000 0.804 224 A HN 0.209 nan 8.150 nan 0.000 0.453 229 T N 1.582 116.251 114.554 0.190 0.000 2.899 229 T HA 0.724 5.074 4.350 -0.000 0.000 0.284 229 T C 0.321 175.105 174.700 0.139 0.000 1.004 229 T CA 0.144 62.327 62.100 0.139 0.000 1.043 229 T CB 1.072 70.017 68.868 0.128 0.000 1.013 229 T HN 0.546 nan 8.240 nan 0.000 0.518 230 A N 3.966 126.876 122.820 0.149 0.000 2.492 230 A HA 0.500 4.820 4.320 -0.000 0.000 0.236 230 A C -2.074 175.634 177.584 0.206 0.000 1.078 230 A CA -0.853 51.284 52.037 0.167 0.000 0.773 230 A CB -0.858 18.200 19.000 0.096 0.000 1.023 230 A HN 0.771 nan 8.150 nan 0.000 0.504 231 P HA 0.418 nan 4.420 nan 0.000 0.278 231 P C -0.509 176.818 177.300 0.046 0.000 1.258 231 P CA -0.621 62.531 63.100 0.086 0.000 0.811 231 P CB 0.529 32.139 31.700 -0.150 0.000 1.063 239 S N 2.740 118.424 115.700 -0.027 0.000 2.528 239 S HA 0.468 4.938 4.470 -0.000 0.000 0.277 239 S C 1.287 175.928 174.600 0.068 0.000 1.297 239 S CA 0.401 58.629 58.200 0.047 0.000 1.052 239 S CB 1.377 64.626 63.200 0.082 0.000 0.917 239 S HN 1.453 nan 8.310 nan 0.000 0.492 240 V N 6.386 126.329 119.914 0.049 0.000 2.667 240 V HA -0.074 4.046 4.120 -0.000 0.000 0.252 240 V C 2.437 178.562 176.094 0.052 0.000 1.065 240 V CA 1.657 63.986 62.300 0.049 0.000 1.083 240 V CB -0.755 31.094 31.823 0.044 0.000 0.692 240 V HN 0.871 nan 8.190 nan 0.000 0.468 241 K N 0.139 120.572 120.400 0.055 0.000 1.980 241 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 241 K C 2.397 179.010 176.600 0.021 0.000 1.043 241 K CA 1.847 58.161 56.287 0.046 0.000 0.938 241 K CB -0.364 32.169 32.500 0.057 0.000 0.724 241 K HN 0.372 nan 8.250 nan 0.000 0.438 242 T N -0.142 114.404 114.554 -0.014 0.000 2.951 242 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 242 T C 1.539 176.020 174.700 -0.365 0.000 1.073 242 T CA 0.862 62.853 62.100 -0.182 0.000 1.134 242 T CB -0.072 68.676 68.868 -0.199 0.000 0.884 242 T HN 0.311 nan 8.240 nan 0.000 0.479 243 H N -0.765 118.204 119.070 -0.168 0.000 2.547 243 H HA 0.368 4.924 4.556 -0.000 0.000 0.272 243 H C 0.790 176.097 175.328 -0.036 0.000 0.971 243 H CA 0.463 56.431 56.048 -0.134 0.000 1.245 243 H CB 0.766 30.480 29.762 -0.080 0.000 1.440 243 H HN 0.358 nan 8.280 nan 0.000 0.540 247 P HA -0.126 nan 4.420 nan 0.000 0.216 247 P C 1.254 178.757 177.300 0.339 0.000 1.157 247 P CA 1.591 64.964 63.100 0.456 0.000 0.880 247 P CB -0.037 31.864 31.700 0.336 0.000 0.791 248 I N -0.205 120.514 120.570 0.249 0.000 2.226 248 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 248 I C 1.703 177.901 176.117 0.135 0.000 1.100 248 I CA 1.623 63.048 61.300 0.210 0.000 1.374 248 I CB -1.710 36.452 38.000 0.270 0.000 1.057 248 I HN 0.025 nan 8.210 nan 0.000 0.413 249 D N 0.387 120.837 120.400 0.084 0.000 2.144 249 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 249 D C 1.081 177.280 176.300 -0.170 0.000 0.978 249 D CA 0.798 54.747 54.000 -0.085 0.000 0.833 249 D CB -0.100 40.596 40.800 -0.174 0.000 0.961 249 D HN 0.116 nan 8.370 nan 0.000 0.470 255 L N 0.820 122.041 121.223 -0.002 0.000 2.275 255 L HA 0.177 4.517 4.340 -0.000 0.000 0.215 255 L C 2.698 179.654 176.870 0.144 0.000 1.119 255 L CA 1.143 56.092 54.840 0.181 0.000 0.790 255 L CB -0.109 42.131 42.059 0.302 0.000 0.919 255 L HN 0.205 nan 8.230 nan 0.000 0.443 256 R N -0.014 120.496 120.500 0.017 0.000 2.075 256 R HA -0.084 4.255 4.340 -0.000 0.000 0.226 256 R C 2.049 178.352 176.300 0.006 0.000 1.114 256 R CA 0.996 57.114 56.100 0.029 0.000 0.972 256 R CB 0.122 30.390 30.300 -0.053 0.000 0.869 256 R HN 0.323 nan 8.270 nan 0.000 0.437 257 E N -0.195 119.964 120.200 -0.068 0.000 2.299 257 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 257 E C 1.524 178.078 176.600 -0.076 0.000 0.998 257 E CA 0.461 56.836 56.400 -0.042 0.000 0.851 257 E CB 0.276 29.982 29.700 0.011 0.000 0.795 257 E HN 0.406 nan 8.360 nan 0.000 0.492 258 E N 0.027 120.121 120.200 -0.176 0.000 2.072 258 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 258 E C 0.833 177.248 176.600 -0.308 0.000 0.982 258 E CA 0.759 56.971 56.400 -0.313 0.000 0.803 258 E CB 0.152 29.536 29.700 -0.526 0.000 0.755 258 E HN 0.136 nan 8.360 nan 0.000 0.453 259 F N 0.537 120.522 119.950 0.059 0.000 2.693 259 F HA 0.275 4.802 4.527 -0.000 0.000 0.303 259 F C 0.367 176.197 175.800 0.050 0.000 1.097 259 F CA -0.054 57.977 58.000 0.051 0.000 1.330 259 F CB -0.466 38.566 39.000 0.054 0.000 1.067 259 F HN -0.049 nan 8.300 nan 0.000 0.565 260 N N 1.047 119.845 118.700 0.163 0.000 2.716 260 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 260 N C -0.478 175.152 175.510 0.201 0.000 1.033 260 N CA -0.062 53.069 53.050 0.134 0.000 0.727 260 N CB -0.904 37.640 38.487 0.096 0.000 0.950 260 N HN 0.227 nan 8.380 nan 0.000 0.541 261 L N 1.445 122.804 121.223 0.226 0.000 2.742 261 L HA -0.047 4.293 4.340 -0.000 0.000 0.275 261 L C 0.137 177.237 176.870 0.383 0.000 1.141 261 L CA 0.684 55.672 54.840 0.247 0.000 0.987 261 L CB -0.349 41.837 42.059 0.211 0.000 1.319 261 L HN 0.272 nan 8.230 nan 0.000 0.478 262 Y N 3.595 123.999 120.300 0.173 0.000 2.446 262 Y HA 0.507 5.057 4.550 -0.000 0.000 0.345 262 Y C -0.313 175.557 175.900 -0.050 0.000 0.984 262 Y CA -0.553 57.669 58.100 0.203 0.000 1.058 262 Y CB 2.001 40.560 38.460 0.166 0.000 1.220 262 Y HN 0.393 nan 8.280 nan 0.000 0.455 263 S N 3.526 118.536 115.700 -1.150 0.000 2.619 263 S HA 0.394 4.864 4.470 -0.000 0.000 0.280 263 S C 0.279 174.192 174.600 -1.146 0.000 1.150 263 S CA 0.153 57.750 58.200 -1.006 0.000 0.978 263 S CB 1.183 63.989 63.200 -0.656 0.000 1.041 263 S HN 0.964 nan 8.310 nan 0.000 0.485 264 E N 2.644 122.354 120.200 -0.817 0.000 2.472 264 E HA -0.015 4.335 4.350 -0.000 0.000 0.200 264 E C 0.315 176.783 176.600 -0.220 0.000 1.046 264 E CA 0.971 57.150 56.400 -0.368 0.000 0.871 264 E CB -0.533 29.105 29.700 -0.103 0.000 0.806 264 E HN 0.781 nan 8.360 nan 0.000 0.533 269 L N 0.995 122.274 121.223 0.094 0.000 2.653 269 L HA 0.215 4.555 4.340 -0.000 0.000 0.231 269 L C 0.511 177.412 176.870 0.052 0.000 1.153 269 L CA 0.238 55.203 54.840 0.208 0.000 0.933 269 L CB 0.152 42.327 42.059 0.193 0.000 1.175 269 L HN 0.517 nan 8.230 nan 0.000 0.473 270 S N -1.804 113.898 115.700 0.004 0.000 2.638 270 S HA 0.565 5.035 4.470 -0.000 0.000 0.298 270 S C 1.223 175.777 174.600 -0.077 0.000 1.111 270 S CA -0.021 58.157 58.200 -0.035 0.000 1.027 270 S CB 1.841 65.018 63.200 -0.038 0.000 1.064 270 S HN 0.243 nan 8.310 nan 0.000 0.525 271 A N 3.702 126.447 122.820 -0.125 0.000 1.877 271 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 271 A C -0.852 176.604 177.584 -0.213 0.000 1.186 271 A CA 1.377 53.260 52.037 -0.257 0.000 0.620 271 A CB -1.856 16.838 19.000 -0.511 0.000 0.822 271 A HN 0.704 nan 8.150 nan 0.000 0.443 272 P HA -0.003 nan 4.420 nan 0.000 0.219 272 P C 1.662 178.917 177.300 -0.076 0.000 1.150 272 P CA 1.488 64.537 63.100 -0.085 0.000 0.814 272 P CB -0.301 31.373 31.700 -0.042 0.000 0.787 273 G N -0.717 108.038 108.800 -0.076 0.000 2.402 273 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 273 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 273 G C 1.454 176.307 174.900 -0.077 0.000 1.162 273 G CA 1.257 46.309 45.100 -0.080 0.000 0.777 273 G HN 0.162 nan 8.290 nan 0.000 0.539 274 T N 1.348 115.862 114.554 -0.067 0.000 2.746 274 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 274 T C 2.379 177.052 174.700 -0.045 0.000 1.039 274 T CA 0.915 62.990 62.100 -0.043 0.000 1.142 274 T CB -0.151 68.694 68.868 -0.039 0.000 0.866 274 T HN 0.223 nan 8.240 nan 0.000 0.444 275 I N 0.689 121.219 120.570 -0.066 0.000 2.226 275 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 275 I C 2.820 178.907 176.117 -0.049 0.000 1.100 275 I CA 1.274 62.541 61.300 -0.054 0.000 1.374 275 I CB -0.330 37.633 38.000 -0.063 0.000 1.057 275 I HN 0.138 nan 8.210 nan 0.000 0.413 276 R N 1.196 121.663 120.500 -0.056 0.000 2.105 276 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 276 R C 2.300 178.563 176.300 -0.062 0.000 1.135 276 R CA 1.426 57.492 56.100 -0.056 0.000 0.967 276 R CB -0.170 30.093 30.300 -0.061 0.000 0.861 276 R HN 0.329 nan 8.270 nan 0.000 0.442 277 L N 0.504 121.687 121.223 -0.067 0.000 2.017 277 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 277 L C 2.455 179.278 176.870 -0.078 0.000 1.073 277 L CA 1.207 56.005 54.840 -0.071 0.000 0.745 277 L CB -0.474 41.547 42.059 -0.064 0.000 0.894 277 L HN 0.271 nan 8.230 nan 0.000 0.432 278 L N -0.680 120.500 121.223 -0.073 0.000 2.042 278 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 278 L C 2.886 179.697 176.870 -0.097 0.000 1.076 278 L CA 1.381 56.159 54.840 -0.103 0.000 0.749 278 L CB -0.609 41.413 42.059 -0.061 0.000 0.893 278 L HN 0.222 nan 8.230 nan 0.000 0.432 279 R N -0.037 120.423 120.500 -0.067 0.000 2.081 279 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 279 R C 2.204 178.468 176.300 -0.061 0.000 1.131 279 R CA 1.368 57.434 56.100 -0.057 0.000 0.960 279 R CB -0.323 29.951 30.300 -0.043 0.000 0.856 279 R HN 0.470 nan 8.270 nan 0.000 0.436 280 E N 0.591 120.753 120.200 -0.064 0.000 2.118 280 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 280 E C 1.017 177.578 176.600 -0.066 0.000 0.992 280 E CA 1.224 57.588 56.400 -0.060 0.000 0.804 280 E CB 0.158 29.821 29.700 -0.062 0.000 0.741 280 E HN 0.256 nan 8.360 nan 0.000 0.458 281 K N 0.235 120.583 120.400 -0.087 0.000 2.455 281 K HA 0.147 4.467 4.320 -0.000 0.000 0.206 281 K C -0.235 176.293 176.600 -0.120 0.000 1.027 281 K CA -0.180 56.048 56.287 -0.098 0.000 1.113 281 K CB 0.404 32.837 32.500 -0.111 0.000 0.850 281 K HN 0.056 nan 8.250 nan 0.000 0.503 282 N N 1.823 120.459 118.700 -0.106 0.000 2.698 282 N HA -0.195 4.545 4.740 -0.000 0.000 0.258 282 N C 0.202 175.619 175.510 -0.154 0.000 0.978 282 N CA 0.123 53.111 53.050 -0.103 0.000 0.777 282 N CB -0.251 38.196 38.487 -0.067 0.000 0.907 282 N HN 0.138 nan 8.380 nan 0.000 0.543 283 L N -0.477 120.593 121.223 -0.255 0.000 2.492 283 L HA 0.237 4.577 4.340 -0.000 0.000 0.223 283 L C 0.414 177.091 176.870 -0.321 0.000 1.132 283 L CA 1.075 55.627 54.840 -0.479 0.000 0.850 283 L CB 0.013 41.507 42.059 -0.942 0.000 0.966 283 L HN 0.337 nan 8.230 nan 0.000 0.454 284 L N -1.611 119.523 121.223 -0.148 0.000 2.582 284 L HA 0.498 4.838 4.340 -0.000 0.000 0.257 284 L C -2.472 174.384 176.870 -0.023 0.000 0.974 284 L CA -1.489 53.331 54.840 -0.033 0.000 0.851 284 L CB 1.609 43.679 42.059 0.019 0.000 1.424 284 L HN -0.275 nan 8.230 nan 0.000 0.412 285 P HA 0.100 nan 4.420 nan 0.000 0.265 285 P C 0.145 177.443 177.300 -0.003 0.000 1.193 285 P CA 0.056 63.155 63.100 -0.002 0.000 0.765 285 P CB 0.702 32.407 31.700 0.007 0.000 0.823 286 E N 3.246 123.441 120.200 -0.008 0.000 2.085 286 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 286 E C 1.602 178.203 176.600 0.002 0.000 0.994 286 E CA 1.746 58.142 56.400 -0.007 0.000 0.801 286 E CB -0.531 29.164 29.700 -0.009 0.000 0.743 286 E HN 0.569 nan 8.360 nan 0.000 0.453 287 E N -0.512 119.690 120.200 0.005 0.000 2.171 287 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 287 E C 1.923 178.532 176.600 0.015 0.000 0.997 287 E CA 1.462 57.868 56.400 0.009 0.000 0.810 287 E CB -0.026 29.679 29.700 0.009 0.000 0.738 287 E HN 0.272 nan 8.360 nan 0.000 0.467 288 Q N 0.132 119.942 119.800 0.016 0.000 2.212 288 Q HA 0.019 4.359 4.340 -0.000 0.000 0.199 288 Q C 1.980 177.997 176.000 0.029 0.000 0.950 288 Q CA 0.801 56.618 55.803 0.024 0.000 0.863 288 Q CB 0.100 28.853 28.738 0.026 0.000 0.944 288 Q HN 0.337 nan 8.270 nan 0.000 0.465 289 I N -0.091 120.491 120.570 0.020 0.000 2.163 289 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 289 I C 2.207 178.336 176.117 0.019 0.000 1.081 289 I CA 0.988 62.298 61.300 0.018 0.000 1.353 289 I CB -0.520 37.481 38.000 0.001 0.000 1.054 289 I HN 0.233 nan 8.210 nan 0.000 0.407 290 A N 1.018 123.847 122.820 0.015 0.000 1.948 290 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 290 A C 2.398 179.999 177.584 0.030 0.000 1.177 290 A CA 2.219 54.267 52.037 0.018 0.000 0.636 290 A CB -0.790 18.218 19.000 0.013 0.000 0.815 290 A HN 0.449 nan 8.150 nan 0.000 0.449 291 R N -0.212 120.307 120.500 0.032 0.000 2.081 291 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 291 R C 1.810 178.145 176.300 0.058 0.000 1.131 291 R CA 1.811 57.936 56.100 0.041 0.000 0.960 291 R CB -0.449 29.873 30.300 0.038 0.000 0.856 291 R HN 0.502 nan 8.270 nan 0.000 0.436 292 I N 0.707 121.312 120.570 0.058 0.000 2.394 292 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 292 I C 2.514 178.684 176.117 0.089 0.000 1.136 292 I CA 1.413 62.758 61.300 0.075 0.000 1.425 292 I CB -0.280 37.755 38.000 0.059 0.000 1.079 292 I HN 0.421 nan 8.210 nan 0.000 0.425 293 E N 1.046 121.284 120.200 0.063 0.000 2.047 293 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 293 E C 2.396 179.055 176.600 0.099 0.000 0.987 293 E CA 1.486 57.930 56.400 0.074 0.000 0.799 293 E CB -0.051 29.672 29.700 0.038 0.000 0.752 293 E HN 0.528 nan 8.360 nan 0.000 0.449 294 S N 0.175 115.918 115.700 0.071 0.000 2.399 294 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 294 S C 2.062 176.703 174.600 0.069 0.000 1.022 294 S CA 1.366 59.602 58.200 0.060 0.000 0.983 294 S CB -0.260 62.965 63.200 0.042 0.000 0.803 294 S HN 0.094 nan 8.310 nan 0.000 0.480 295 V N -0.437 119.531 119.914 0.090 0.000 2.446 295 V HA -0.074 4.046 4.120 -0.000 0.000 0.244 295 V C 2.077 178.237 176.094 0.110 0.000 1.039 295 V CA 1.149 63.503 62.300 0.090 0.000 1.045 295 V CB -0.774 31.106 31.823 0.095 0.000 0.681 295 V HN 0.708 nan 8.190 nan 0.000 0.459 296 Y N 1.772 122.089 120.300 0.027 0.000 2.224 296 Y HA -0.260 4.290 4.550 -0.000 0.000 0.289 296 Y C 2.461 178.369 175.900 0.013 0.000 1.146 296 Y CA 2.181 60.294 58.100 0.022 0.000 1.182 296 Y CB -0.226 38.245 38.460 0.017 0.000 0.983 296 Y HN 0.372 nan 8.280 nan 0.000 0.524 297 N N -0.153 118.610 118.700 0.106 0.000 2.142 297 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 297 N C 1.750 177.239 175.510 -0.034 0.000 1.023 297 N CA 1.718 54.781 53.050 0.022 0.000 0.852 297 N CB -0.208 38.312 38.487 0.055 0.000 0.998 297 N HN 0.477 nan 8.380 nan 0.000 0.424 298 Q N -0.221 119.573 119.800 -0.009 0.000 2.119 298 Q HA 0.091 4.431 4.340 -0.000 0.000 0.201 298 Q C 0.679 176.661 176.000 -0.030 0.000 0.972 298 Q CA 0.900 56.697 55.803 -0.009 0.000 0.847 298 Q CB -0.145 28.600 28.738 0.011 0.000 0.903 298 Q HN 0.433 nan 8.270 nan 0.000 0.433 302 K N 2.631 123.059 120.400 0.048 0.000 2.031 302 K HA 0.201 4.521 4.320 -0.000 0.000 0.205 302 K C 2.054 178.707 176.600 0.088 0.000 1.049 302 K CA 1.320 57.643 56.287 0.060 0.000 0.939 302 K CB -0.209 32.312 32.500 0.034 0.000 0.717 302 K HN 0.243 nan 8.250 nan 0.000 0.438 303 R N -0.761 119.787 120.500 0.080 0.000 2.103 303 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 303 R C 2.205 178.600 176.300 0.158 0.000 1.142 303 R CA 1.861 58.034 56.100 0.122 0.000 0.960 303 R CB -0.500 29.814 30.300 0.023 0.000 0.858 303 R HN 0.281 nan 8.270 nan 0.000 0.439 304 F N 1.612 121.547 119.950 -0.025 0.000 2.075 304 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 304 F C 2.178 177.989 175.800 0.018 0.000 1.113 304 F CA 1.811 59.797 58.000 -0.023 0.000 1.218 304 F CB -0.121 38.851 39.000 -0.047 0.000 0.984 304 F HN 0.093 nan 8.300 nan 0.000 0.472 305 E N 0.143 120.411 120.200 0.113 0.000 2.160 305 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 305 E C 2.186 178.740 176.600 -0.077 0.000 0.991 305 E CA 1.532 57.935 56.400 0.006 0.000 0.810 305 E CB -0.207 29.534 29.700 0.069 0.000 0.742 305 E HN 0.493 nan 8.360 nan 0.000 0.466 306 L N -0.619 120.595 121.223 -0.016 0.000 2.249 306 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 306 L C 2.159 178.957 176.870 -0.121 0.000 1.090 306 L CA 0.444 55.261 54.840 -0.037 0.000 0.802 306 L CB -0.211 41.883 42.059 0.059 0.000 0.947 306 L HN 0.189 nan 8.230 nan 0.000 0.453 307 H N -0.144 118.823 119.070 -0.172 0.000 2.546 307 H HA 0.063 4.619 4.556 -0.000 0.000 0.277 307 H C 1.703 176.863 175.328 -0.280 0.000 1.004 307 H CA 0.848 56.783 56.048 -0.188 0.000 1.231 307 H CB 0.508 30.178 29.762 -0.152 0.000 1.382 307 H HN 0.313 nan 8.280 nan 0.000 0.580 308 A N 0.712 123.369 122.820 -0.272 0.000 2.308 308 A HA 0.064 4.383 4.320 -0.000 0.000 0.217 308 A C 0.391 177.804 177.584 -0.287 0.000 1.216 308 A CA -0.013 51.833 52.037 -0.318 0.000 0.864 308 A CB 0.362 19.100 19.000 -0.435 0.000 0.902 308 A HN 0.177 nan 8.150 nan 0.000 0.499 309 E N -0.264 119.695 120.200 -0.403 0.000 2.393 309 E HA 0.437 4.787 4.350 -0.000 0.000 0.265 309 E C -0.375 175.813 176.600 -0.687 0.000 0.941 309 E CA -0.667 55.392 56.400 -0.568 0.000 0.801 309 E CB 0.391 29.627 29.700 -0.773 0.000 1.313 309 E HN 0.536 nan 8.360 nan 0.000 0.435 314 H N 2.628 121.672 119.070 -0.043 0.000 2.423 314 H HA 0.008 4.564 4.556 -0.000 0.000 0.297 314 H C 0.857 176.061 175.328 -0.207 0.000 1.075 314 H CA 1.920 57.814 56.048 -0.256 0.000 1.342 314 H CB 0.085 29.476 29.762 -0.618 0.000 1.395 314 H HN 0.443 nan 8.280 nan 0.000 0.530 315 D N -0.694 119.655 120.400 -0.086 0.000 2.398 315 D HA 0.271 4.911 4.640 -0.000 0.000 0.210 315 D C 0.932 177.250 176.300 0.029 0.000 1.094 315 D CA 0.920 54.935 54.000 0.025 0.000 0.839 315 D CB 0.611 41.445 40.800 0.057 0.000 0.963 315 D HN 0.877 nan 8.370 nan 0.000 0.506 319 Y N -0.032 120.245 120.300 -0.037 0.000 2.163 319 Y HA -0.093 4.457 4.550 -0.000 0.000 0.288 319 Y C 2.354 178.235 175.900 -0.031 0.000 1.136 319 Y CA 2.437 60.511 58.100 -0.043 0.000 1.147 319 Y CB -1.276 37.159 38.460 -0.042 0.000 0.987 319 Y HN 0.540 nan 8.280 nan 0.000 0.509 320 S N -0.439 115.248 115.700 -0.021 0.000 2.453 320 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 320 S C 1.193 175.788 174.600 -0.009 0.000 1.005 320 S CA 1.386 59.577 58.200 -0.013 0.000 0.949 320 S CB -0.559 62.635 63.200 -0.010 0.000 0.774 320 S HN 0.658 nan 8.310 nan 0.000 0.510 321 D N 2.642 123.037 120.400 -0.008 0.000 2.144 321 D HA 0.159 4.799 4.640 -0.000 0.000 0.200 321 D C 1.896 178.194 176.300 -0.003 0.000 0.978 321 D CA 1.301 55.300 54.000 -0.002 0.000 0.833 321 D CB -0.422 40.380 40.800 0.002 0.000 0.961 321 D HN 0.587 nan 8.370 nan 0.000 0.470 322 A N 0.014 122.827 122.820 -0.011 0.000 2.238 322 A HA 0.186 4.506 4.320 -0.000 0.000 0.208 322 A C 2.085 179.664 177.584 -0.008 0.000 1.177 322 A CA 1.077 53.107 52.037 -0.012 0.000 0.804 322 A CB -0.652 18.330 19.000 -0.030 0.000 0.823 322 A HN 0.202 nan 8.150 nan 0.000 0.482 323 K N 0.234 120.630 120.400 -0.006 0.000 2.044 323 K HA 0.196 4.516 4.320 -0.000 0.000 0.210 323 K C 1.407 178.011 176.600 0.006 0.000 1.049 323 K CA 1.642 57.928 56.287 -0.002 0.000 0.927 323 K CB -1.364 31.135 32.500 -0.002 0.000 0.713 323 K HN 1.006 nan 8.250 nan 0.000 0.443 327 D N 0.876 121.294 120.400 0.030 0.000 2.371 327 D HA -0.113 4.527 4.640 -0.000 0.000 0.221 327 D C 1.514 177.834 176.300 0.033 0.000 0.986 327 D CA 1.117 55.135 54.000 0.029 0.000 0.899 327 D CB 0.604 41.417 40.800 0.021 0.000 0.902 327 D HN 0.285 nan 8.370 nan 0.000 0.530 328 E N -0.655 119.569 120.200 0.039 0.000 2.389 328 E HA 0.017 4.367 4.350 -0.000 0.000 0.199 328 E C 1.911 178.544 176.600 0.055 0.000 0.978 328 E CA 0.062 56.487 56.400 0.043 0.000 0.912 328 E CB 0.423 30.148 29.700 0.041 0.000 0.907 328 E HN -0.076 nan 8.360 nan 0.000 0.494 329 V N 0.628 120.580 119.914 0.064 0.000 2.548 329 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 329 V C 2.254 178.395 176.094 0.078 0.000 1.055 329 V CA 1.545 63.894 62.300 0.081 0.000 1.065 329 V CB -0.595 31.285 31.823 0.095 0.000 0.681 329 V HN 0.372 nan 8.190 nan 0.000 0.462 330 A N 0.318 123.177 122.820 0.065 0.000 1.940 330 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 330 A C 2.287 179.900 177.584 0.048 0.000 1.176 330 A CA 1.696 53.768 52.037 0.058 0.000 0.631 330 A CB -0.360 18.668 19.000 0.048 0.000 0.814 330 A HN 0.508 nan 8.150 nan 0.000 0.446 331 K N -0.208 120.218 120.400 0.043 0.000 2.057 331 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 331 K C 1.796 178.417 176.600 0.036 0.000 1.049 331 K CA 1.508 57.815 56.287 0.034 0.000 0.931 331 K CB -0.520 31.999 32.500 0.032 0.000 0.714 331 K HN 0.603 nan 8.250 nan 0.000 0.440 332 I N 0.794 121.395 120.570 0.050 0.000 2.493 332 I HA -0.177 3.992 4.170 -0.000 0.000 0.254 332 I C 2.691 178.840 176.117 0.053 0.000 1.160 332 I CA 0.801 62.135 61.300 0.057 0.000 1.445 332 I CB -0.236 37.815 38.000 0.084 0.000 1.086 332 I HN 0.125 nan 8.210 nan 0.000 0.433 333 R N 1.117 121.652 120.500 0.060 0.000 2.148 333 R HA -0.119 4.221 4.340 -0.000 0.000 0.223 333 R C 1.986 178.298 176.300 0.020 0.000 1.088 333 R CA 1.095 57.228 56.100 0.055 0.000 0.985 333 R CB 0.083 30.427 30.300 0.073 0.000 0.880 333 R HN 0.417 nan 8.270 nan 0.000 0.451 334 E N 0.287 120.496 120.200 0.015 0.000 2.072 334 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 334 E C 1.842 178.427 176.600 -0.025 0.000 0.982 334 E CA 0.833 57.233 56.400 -0.001 0.000 0.803 334 E CB -0.059 29.646 29.700 0.007 0.000 0.755 334 E HN 0.165 nan 8.360 nan 0.000 0.453 335 L N 0.816 122.023 121.223 -0.027 0.000 2.265 335 L HA -0.047 4.293 4.340 -0.000 0.000 0.215 335 L C 1.898 178.678 176.870 -0.150 0.000 1.117 335 L CA 1.722 56.525 54.840 -0.061 0.000 0.782 335 L CB -0.487 41.554 42.059 -0.030 0.000 0.914 335 L HN 0.065 nan 8.230 nan 0.000 0.441 336 G N -0.587 108.140 108.800 -0.123 0.000 2.464 336 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.214 336 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.214 336 G C 1.512 176.309 174.900 -0.171 0.000 1.218 336 G CA 1.441 46.430 45.100 -0.185 0.000 0.794 336 G HN 0.409 nan 8.290 nan 0.000 0.542 337 V N -0.813 119.055 119.914 -0.077 0.000 2.295 337 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 337 V C 2.595 178.653 176.094 -0.061 0.000 1.049 337 V CA 2.510 64.780 62.300 -0.050 0.000 1.024 337 V CB -1.101 30.711 31.823 -0.018 0.000 0.648 337 V HN 0.456 nan 8.190 nan 0.000 0.447 338 Q N 0.401 120.163 119.800 -0.065 0.000 2.112 338 Q HA -0.330 4.010 4.340 -0.000 0.000 0.206 338 Q C 2.471 178.426 176.000 -0.076 0.000 0.987 338 Q CA 2.525 58.295 55.803 -0.056 0.000 0.858 338 Q CB -0.109 28.602 28.738 -0.045 0.000 0.905 338 Q HN 0.629 nan 8.270 nan 0.000 0.420 339 R N -0.487 119.923 120.500 -0.149 0.000 2.062 339 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 339 R C 2.310 178.544 176.300 -0.110 0.000 1.136 339 R CA 1.488 57.472 56.100 -0.193 0.000 0.948 339 R CB -0.486 29.518 30.300 -0.493 0.000 0.845 339 R HN 0.166 nan 8.270 nan 0.000 0.430 340 V N 0.260 120.112 119.914 -0.103 0.000 2.332 340 V HA -0.304 3.815 4.120 -0.000 0.000 0.248 340 V C 2.033 178.134 176.094 0.012 0.000 1.055 340 V CA 2.426 64.731 62.300 0.007 0.000 1.038 340 V CB -0.788 31.047 31.823 0.021 0.000 0.651 340 V HN 0.487 nan 8.190 nan 0.000 0.450 341 T N 1.135 115.686 114.554 -0.005 0.000 2.652 341 T HA -0.277 4.073 4.350 -0.000 0.000 0.267 341 T C 1.950 176.661 174.700 0.019 0.000 1.039 341 T CA 2.190 64.294 62.100 0.007 0.000 1.153 341 T CB -0.366 68.499 68.868 -0.004 0.000 0.863 341 T HN 0.673 nan 8.240 nan 0.000 0.428 342 R N 1.549 122.053 120.500 0.007 0.000 2.115 342 R HA 0.088 4.428 4.340 -0.000 0.000 0.230 342 R C 2.148 178.471 176.300 0.038 0.000 1.111 342 R CA 1.379 57.490 56.100 0.018 0.000 0.976 342 R CB -1.103 29.202 30.300 0.008 0.000 0.870 342 R HN 0.384 nan 8.270 nan 0.000 0.445 343 I N 1.031 121.621 120.570 0.033 0.000 2.226 343 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 343 I C 2.209 178.355 176.117 0.049 0.000 1.100 343 I CA 1.759 63.083 61.300 0.039 0.000 1.374 343 I CB -0.360 37.669 38.000 0.050 0.000 1.057 343 I HN 0.322 nan 8.210 nan 0.000 0.413 344 E N 0.817 121.049 120.200 0.053 0.000 2.106 344 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 344 E C 1.832 178.499 176.600 0.111 0.000 0.984 344 E CA 1.295 57.733 56.400 0.063 0.000 0.806 344 E CB -0.195 29.537 29.700 0.053 0.000 0.750 344 E HN 0.570 nan 8.360 nan 0.000 0.458 345 N N 0.229 119.011 118.700 0.138 0.000 2.309 345 N HA -0.104 4.636 4.740 -0.000 0.000 0.182 345 N C 1.548 177.237 175.510 0.297 0.000 1.018 345 N CA 0.254 53.460 53.050 0.260 0.000 0.876 345 N CB 0.156 38.720 38.487 0.130 0.000 0.972 345 N HN 0.040 nan 8.380 nan 0.000 0.434 346 L N 1.478 122.795 121.223 0.157 0.000 2.156 346 L HA -0.032 4.307 4.340 -0.000 0.000 0.208 346 L C 1.996 178.910 176.870 0.074 0.000 1.095 346 L CA 1.477 56.386 54.840 0.115 0.000 0.770 346 L CB -0.763 41.330 42.059 0.056 0.000 0.914 346 L HN 0.252 nan 8.230 nan 0.000 0.439 347 E N -0.436 119.798 120.200 0.057 0.000 2.110 347 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 347 E C 1.861 178.462 176.600 0.001 0.000 0.988 347 E CA 0.883 57.297 56.400 0.022 0.000 0.804 347 E CB 0.037 29.748 29.700 0.017 0.000 0.745 347 E HN 0.481 nan 8.360 nan 0.000 0.458 348 N N 0.389 119.086 118.700 -0.005 0.000 2.171 348 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 348 N C 1.821 177.181 175.510 -0.250 0.000 1.021 348 N CA 1.044 53.994 53.050 -0.167 0.000 0.854 348 N CB 0.055 38.379 38.487 -0.272 0.000 0.994 348 N HN 0.056 nan 8.380 nan 0.000 0.426 349 A N 1.285 124.055 122.820 -0.084 0.000 2.019 349 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 349 A C 2.138 179.768 177.584 0.076 0.000 1.164 349 A CA 1.090 53.154 52.037 0.045 0.000 0.644 349 A CB -0.372 18.783 19.000 0.258 0.000 0.805 349 A HN 0.315 nan 8.150 nan 0.000 0.449 350 K N 0.122 120.544 120.400 0.037 0.000 2.057 350 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 350 K C 1.914 178.582 176.600 0.113 0.000 1.050 350 K CA 1.611 57.924 56.287 0.043 0.000 0.935 350 K CB -0.159 32.339 32.500 -0.003 0.000 0.715 350 K HN 0.479 nan 8.250 nan 0.000 0.439 351 K N 0.637 121.066 120.400 0.049 0.000 2.002 351 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 351 K C 2.199 178.847 176.600 0.081 0.000 1.048 351 K CA 1.548 57.863 56.287 0.047 0.000 0.930 351 K CB -0.223 32.265 32.500 -0.021 0.000 0.714 351 K HN 0.117 nan 8.250 nan 0.000 0.438 352 L N -0.600 120.648 121.223 0.042 0.000 2.042 352 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 352 L C 2.453 179.434 176.870 0.184 0.000 1.076 352 L CA 1.361 56.239 54.840 0.063 0.000 0.749 352 L CB -0.475 41.586 42.059 0.003 0.000 0.893 352 L HN 0.389 nan 8.230 nan 0.000 0.432 353 W N 1.339 122.686 121.300 0.078 0.000 2.363 353 W HA -0.233 4.427 4.660 -0.000 0.000 0.296 353 W C 2.224 178.848 176.519 0.175 0.000 1.212 353 W CA 1.603 59.041 57.345 0.153 0.000 1.260 353 W CB 0.012 29.498 29.460 0.043 0.000 1.131 353 W HN 0.128 nan 8.180 nan 0.000 0.530 354 D N -0.107 120.577 120.400 0.474 0.000 2.178 354 D HA -0.210 4.430 4.640 -0.000 0.000 0.202 354 D C 1.919 178.274 176.300 0.092 0.000 0.974 354 D CA 1.683 55.898 54.000 0.359 0.000 0.841 354 D CB -0.531 40.450 40.800 0.300 0.000 0.953 354 D HN 0.485 nan 8.370 nan 0.000 0.478 355 N N -0.017 118.717 118.700 0.056 0.000 2.416 355 N HA -0.030 4.710 4.740 -0.000 0.000 0.177 355 N C 1.812 177.293 175.510 -0.048 0.000 1.036 355 N CA 0.742 53.793 53.050 0.001 0.000 0.901 355 N CB 0.027 38.517 38.487 0.006 0.000 0.976 355 N HN 0.054 nan 8.380 nan 0.000 0.444 356 A N 2.267 125.040 122.820 -0.078 0.000 1.877 356 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 356 A C 2.152 179.616 177.584 -0.199 0.000 1.186 356 A CA 1.712 53.654 52.037 -0.159 0.000 0.620 356 A CB -0.950 17.933 19.000 -0.195 0.000 0.822 356 A HN 0.353 nan 8.150 nan 0.000 0.443 357 N N -0.126 118.408 118.700 -0.276 0.000 2.309 357 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 357 N C 1.126 176.544 175.510 -0.153 0.000 1.018 357 N CA 1.053 53.944 53.050 -0.265 0.000 0.876 357 N CB -0.273 37.922 38.487 -0.486 0.000 0.972 357 N HN 0.394 nan 8.380 nan 0.000 0.434 361 E N 1.920 122.041 120.200 -0.132 0.000 2.110 361 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 361 E C 1.459 178.010 176.600 -0.081 0.000 0.988 361 E CA 1.973 58.311 56.400 -0.103 0.000 0.804 361 E CB 0.110 29.762 29.700 -0.079 0.000 0.745 361 E HN 0.551 nan 8.360 nan 0.000 0.458 362 K N -1.759 118.605 120.400 -0.061 0.000 2.410 362 K HA 0.276 4.596 4.320 -0.000 0.000 0.200 362 K C 1.132 177.719 176.600 -0.021 0.000 1.023 362 K CA 0.532 56.796 56.287 -0.038 0.000 1.149 362 K CB 0.511 32.994 32.500 -0.028 0.000 0.859 362 K HN 0.190 nan 8.250 nan 0.000 0.514 363 G N 2.163 110.946 108.800 -0.028 0.000 2.267 363 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.257 363 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.257 363 G C -0.065 174.828 174.900 -0.011 0.000 0.998 363 G CA 0.293 45.391 45.100 -0.003 0.000 0.620 363 G HN 0.623 nan 8.290 nan 0.000 0.529 364 N N 1.095 119.789 118.700 -0.010 0.000 2.399 364 N HA 0.203 4.943 4.740 -0.000 0.000 0.284 364 N C 1.762 177.279 175.510 0.012 0.000 1.283 364 N CA -0.146 52.906 53.050 0.003 0.000 0.972 364 N CB -0.146 38.344 38.487 0.005 0.000 1.328 364 N HN 0.413 nan 8.380 nan 0.000 0.486 365 I N 1.843 122.422 120.570 0.016 0.000 2.439 365 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 365 I C 2.051 178.204 176.117 0.059 0.000 1.139 365 I CA 0.549 61.871 61.300 0.037 0.000 1.438 365 I CB -0.194 37.819 38.000 0.021 0.000 1.085 365 I HN 0.537 nan 8.210 nan 0.000 0.427 366 S N 1.084 116.814 115.700 0.051 0.000 2.369 366 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 366 S C 2.088 176.717 174.600 0.048 0.000 1.043 366 S CA 1.777 60.016 58.200 0.065 0.000 1.074 366 S CB -0.908 62.327 63.200 0.058 0.000 0.962 366 S HN 0.635 nan 8.310 nan 0.000 0.433 367 G N -0.131 108.688 108.800 0.031 0.000 2.408 367 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 367 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 367 G C 1.253 176.131 174.900 -0.038 0.000 1.150 367 G CA 0.806 45.910 45.100 0.007 0.000 0.776 367 G HN 0.558 nan 8.290 nan 0.000 0.542 368 Y N 1.362 121.571 120.300 -0.151 0.000 2.128 368 Y HA -0.114 4.436 4.550 -0.000 0.000 0.284 368 Y C 2.417 178.144 175.900 -0.287 0.000 1.154 368 Y CA 1.605 59.555 58.100 -0.250 0.000 1.149 368 Y CB -0.318 37.965 38.460 -0.294 0.000 0.976 368 Y HN 0.116 nan 8.280 nan 0.000 0.505 369 L N 0.037 120.971 121.223 -0.482 0.000 2.156 369 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 369 L C 2.460 178.961 176.870 -0.615 0.000 1.095 369 L CA 1.323 55.672 54.840 -0.818 0.000 0.770 369 L CB -0.493 41.001 42.059 -0.941 0.000 0.914 369 L HN 0.135 nan 8.230 nan 0.000 0.439 370 K N 0.236 120.522 120.400 -0.190 0.000 2.057 370 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 370 K C 2.288 178.868 176.600 -0.034 0.000 1.050 370 K CA 1.339 57.657 56.287 0.051 0.000 0.935 370 K CB -0.200 32.353 32.500 0.089 0.000 0.715 370 K HN 0.268 nan 8.250 nan 0.000 0.439 371 A N 1.501 124.243 122.820 -0.130 0.000 1.898 371 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 371 A C 2.363 179.882 177.584 -0.109 0.000 1.181 371 A CA 1.668 53.643 52.037 -0.104 0.000 0.620 371 A CB -0.628 18.302 19.000 -0.117 0.000 0.819 371 A HN 0.316 nan 8.150 nan 0.000 0.442 372 A N 0.122 122.759 122.820 -0.304 0.000 1.972 372 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 372 A C 1.934 179.521 177.584 0.004 0.000 1.169 372 A CA 2.122 54.041 52.037 -0.197 0.000 0.635 372 A CB -0.703 17.952 19.000 -0.575 0.000 0.810 372 A HN 0.599 nan 8.150 nan 0.000 0.446 373 N N -0.285 118.389 118.700 -0.042 0.000 2.216 373 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 373 N C 1.605 177.198 175.510 0.138 0.000 1.017 373 N CA 1.411 54.512 53.050 0.084 0.000 0.861 373 N CB -0.147 38.459 38.487 0.199 0.000 0.986 373 N HN 0.377 nan 8.380 nan 0.000 0.428 374 E N 0.644 120.911 120.200 0.112 0.000 2.106 374 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 374 E C 1.987 178.700 176.600 0.188 0.000 0.984 374 E CA 0.248 56.725 56.400 0.128 0.000 0.806 374 E CB -0.442 29.306 29.700 0.080 0.000 0.750 374 E HN 0.432 nan 8.360 nan 0.000 0.458 375 L N 0.880 122.230 121.223 0.211 0.000 1.970 375 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 375 L C 2.701 179.810 176.870 0.398 0.000 1.071 375 L CA 1.746 56.780 54.840 0.324 0.000 0.751 375 L CB -0.465 41.839 42.059 0.408 0.000 0.889 375 L HN 0.287 nan 8.230 nan 0.000 0.432 376 H N 0.484 119.692 119.070 0.231 0.000 2.319 376 H HA -0.226 4.330 4.556 -0.000 0.000 0.297 376 H C 2.220 177.546 175.328 -0.003 0.000 1.097 376 H CA 2.090 58.096 56.048 -0.071 0.000 1.285 376 H CB 0.197 29.749 29.762 -0.349 0.000 1.368 376 H HN 0.328 nan 8.280 nan 0.000 0.495 377 K N -0.349 120.160 120.400 0.180 0.000 2.097 377 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 377 K C 1.222 177.895 176.600 0.122 0.000 1.049 377 K CA 0.392 56.758 56.287 0.132 0.000 0.933 377 K CB -0.162 32.423 32.500 0.142 0.000 0.717 377 K HN 0.057 nan 8.250 nan 0.000 0.442 381 E N 2.191 122.299 120.200 -0.153 0.000 2.031 381 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 381 E C 1.084 177.546 176.600 -0.230 0.000 0.994 381 E CA 1.591 57.889 56.400 -0.170 0.000 0.800 381 E CB 0.231 29.828 29.700 -0.170 0.000 0.752 381 E HN -0.029 nan 8.360 nan 0.000 0.447 382 K N 0.927 121.095 120.400 -0.386 0.000 2.476 382 K HA 0.023 4.343 4.320 -0.000 0.000 0.196 382 K C 0.104 176.588 176.600 -0.193 0.000 1.025 382 K CA 0.061 56.136 56.287 -0.355 0.000 1.138 382 K CB -0.413 31.716 32.500 -0.619 0.000 0.860 382 K HN 0.168 nan 8.250 nan 0.000 0.515 383 N N 1.477 120.090 118.700 -0.145 0.000 2.650 383 N HA -0.214 4.526 4.740 -0.000 0.000 0.272 383 N C -1.264 174.218 175.510 -0.047 0.000 1.058 383 N CA 0.428 53.431 53.050 -0.079 0.000 0.765 383 N CB -0.698 37.756 38.487 -0.055 0.000 0.902 383 N HN 0.019 nan 8.380 nan 0.000 0.551 384 L N 0.943 122.146 121.223 -0.033 0.000 2.319 384 L HA 0.606 4.946 4.340 -0.000 0.000 0.267 384 L C 0.514 177.417 176.870 0.055 0.000 1.011 384 L CA -0.480 54.371 54.840 0.019 0.000 0.818 384 L CB 1.553 43.640 42.059 0.046 0.000 1.316 384 L HN 0.138 nan 8.230 nan 0.000 0.432 385 K N -0.129 120.311 120.400 0.066 0.000 2.352 385 K HA 0.455 4.775 4.320 -0.000 0.000 0.240 385 K C 0.645 177.284 176.600 0.066 0.000 1.017 385 K CA -0.580 55.760 56.287 0.088 0.000 0.851 385 K CB 1.116 33.654 32.500 0.064 0.000 1.261 385 K HN 0.412 nan 8.250 nan 0.000 0.451 386 E N 0.415 120.647 120.200 0.054 0.000 2.085 386 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 386 E C 0.713 177.276 176.600 -0.062 0.000 0.994 386 E CA 1.634 57.997 56.400 -0.063 0.000 0.801 386 E CB 0.039 29.694 29.700 -0.075 0.000 0.743 386 E HN 0.484 nan 8.360 nan 0.000 0.453 387 D N 0.972 121.361 120.400 -0.018 0.000 2.123 387 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 387 D C 1.279 177.570 176.300 -0.015 0.000 0.992 387 D CA 1.176 55.167 54.000 -0.015 0.000 0.833 387 D CB -0.262 40.544 40.800 0.010 0.000 0.954 387 D HN 0.226 nan 8.370 nan 0.000 0.455 388 D N 0.631 121.031 120.400 0.001 0.000 2.144 388 D HA -0.097 4.542 4.640 -0.000 0.000 0.199 388 D C 2.233 178.521 176.300 -0.021 0.000 0.984 388 D CA 0.289 54.295 54.000 0.010 0.000 0.834 388 D CB -0.181 40.637 40.800 0.030 0.000 0.955 388 D HN 0.236 nan 8.370 nan 0.000 0.465 389 L N 0.230 121.418 121.223 -0.057 0.000 2.270 389 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 389 L C 2.523 179.282 176.870 -0.185 0.000 1.104 389 L CA 0.312 55.085 54.840 -0.112 0.000 0.804 389 L CB 0.081 42.057 42.059 -0.137 0.000 0.937 389 L HN -0.105 nan 8.230 nan 0.000 0.450 390 R N 0.333 120.729 120.500 -0.172 0.000 2.103 390 R HA -0.181 4.159 4.340 -0.000 0.000 0.242 390 R C -0.543 175.660 176.300 -0.162 0.000 1.142 390 R CA 1.804 57.787 56.100 -0.195 0.000 0.960 390 R CB -0.964 29.252 30.300 -0.139 0.000 0.858 390 R HN 0.280 nan 8.270 nan 0.000 0.439 391 P HA -0.189 nan 4.420 nan 0.000 0.214 391 P C 0.065 177.305 177.300 -0.099 0.000 1.163 391 P CA 1.532 64.587 63.100 -0.075 0.000 0.883 391 P CB -0.142 31.539 31.700 -0.032 0.000 0.788 392 E N -0.370 119.763 120.200 -0.113 0.000 2.359 392 E HA 0.033 4.383 4.350 -0.000 0.000 0.187 392 E C 0.953 177.444 176.600 -0.183 0.000 1.081 392 E CA 0.193 56.523 56.400 -0.117 0.000 0.929 392 E CB -0.665 28.983 29.700 -0.087 0.000 1.086 392 E HN 0.328 nan 8.360 nan 0.000 0.462 393 L N 0.566 121.637 121.223 -0.255 0.000 2.808 393 L HA 0.125 4.465 4.340 -0.000 0.000 0.246 393 L C 2.057 178.767 176.870 -0.268 0.000 1.153 393 L CA -0.082 54.526 54.840 -0.385 0.000 0.956 393 L CB 0.373 42.023 42.059 -0.682 0.000 1.270 393 L HN 0.090 nan 8.230 nan 0.000 0.528 394 S N -0.032 115.567 115.700 -0.168 0.000 2.469 394 S HA -0.206 4.264 4.470 -0.000 0.000 0.238 394 S C 1.639 176.191 174.600 -0.079 0.000 0.998 394 S CA 1.340 59.477 58.200 -0.106 0.000 0.957 394 S CB -0.094 63.059 63.200 -0.078 0.000 0.764 394 S HN 0.454 nan 8.310 nan 0.000 0.514 395 D N 0.296 120.642 120.400 -0.089 0.000 2.123 395 D HA 0.012 4.652 4.640 -0.000 0.000 0.200 395 D C 0.407 176.691 176.300 -0.027 0.000 0.976 395 D CA 0.922 54.891 54.000 -0.053 0.000 0.831 395 D CB 0.232 41.001 40.800 -0.051 0.000 0.974 395 D HN 0.323 nan 8.370 nan 0.000 0.469 396 K N -0.647 119.728 120.400 -0.042 0.000 2.185 396 K HA 0.434 4.754 4.320 -0.000 0.000 0.240 396 K C -0.426 176.213 176.600 0.065 0.000 0.983 396 K CA -0.537 55.779 56.287 0.049 0.000 0.873 396 K CB 2.060 34.664 32.500 0.174 0.000 1.118 396 K HN -0.076 nan 8.250 nan 0.000 0.441 397 T N -1.900 112.736 114.554 0.137 0.000 2.909 397 T HA 0.577 4.927 4.350 -0.000 0.000 0.299 397 T C -0.302 174.479 174.700 0.135 0.000 1.073 397 T CA -0.864 61.313 62.100 0.129 0.000 0.999 397 T CB 0.618 69.536 68.868 0.083 0.000 1.098 397 T HN 0.323 nan 8.240 nan 0.000 0.477 398 I N 2.349 122.960 120.570 0.069 0.000 2.371 398 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 398 I C 0.773 176.773 176.117 -0.195 0.000 1.028 398 I CA -0.608 60.591 61.300 -0.169 0.000 1.345 398 I CB 1.105 38.760 38.000 -0.575 0.000 1.407 398 I HN 0.664 nan 8.210 nan 0.000 0.501 399 S N 8.704 124.319 115.700 -0.141 0.000 2.563 399 S HA 0.021 4.491 4.470 -0.000 0.000 0.284 399 S C -1.160 173.459 174.600 0.031 0.000 1.331 399 S CA -0.774 57.395 58.200 -0.052 0.000 1.047 399 S CB 0.394 63.546 63.200 -0.081 0.000 0.859 399 S HN 0.545 nan 8.310 nan 0.000 0.514 400 P HA -0.156 nan 4.420 nan 0.000 0.218 400 P C 1.008 178.412 177.300 0.172 0.000 1.149 400 P CA 1.218 64.458 63.100 0.235 0.000 0.817 400 P CB 0.106 31.884 31.700 0.131 0.000 0.785 401 K N -0.105 120.329 120.400 0.055 0.000 2.228 401 K HA 0.057 4.377 4.320 -0.000 0.000 0.202 401 K C 2.253 178.896 176.600 0.072 0.000 1.051 401 K CA 1.622 57.933 56.287 0.039 0.000 0.960 401 K CB -1.573 30.755 32.500 -0.286 0.000 0.743 401 K HN 0.010 nan 8.250 nan 0.000 0.458 402 G N -0.408 108.376 108.800 -0.025 0.000 2.448 402 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 402 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 402 G C 0.873 175.726 174.900 -0.079 0.000 1.135 402 G CA 0.339 45.382 45.100 -0.095 0.000 0.784 402 G HN 0.264 nan 8.290 nan 0.000 0.543 403 Y N 1.156 121.479 120.300 0.039 0.000 2.314 403 Y HA 0.147 4.697 4.550 -0.000 0.000 0.293 403 Y C 2.986 178.918 175.900 0.053 0.000 1.129 403 Y CA 0.418 58.545 58.100 0.046 0.000 1.201 403 Y CB -0.229 38.256 38.460 0.042 0.000 0.999 403 Y HN 0.251 nan 8.280 nan 0.000 0.541 404 A N -0.200 122.762 122.820 0.237 0.000 1.969 404 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 404 A C 2.219 179.885 177.584 0.135 0.000 1.169 404 A CA 1.276 53.426 52.037 0.188 0.000 0.635 404 A CB -0.846 18.295 19.000 0.236 0.000 0.810 404 A HN 0.441 nan 8.150 nan 0.000 0.445 405 I N -0.419 120.223 120.570 0.120 0.000 2.163 405 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 405 I C 2.355 178.470 176.117 -0.004 0.000 1.081 405 I CA 1.105 62.425 61.300 0.033 0.000 1.353 405 I CB -0.424 37.565 38.000 -0.017 0.000 1.054 405 I HN 0.279 nan 8.210 nan 0.000 0.407 406 L N 0.278 121.493 121.223 -0.014 0.000 2.042 406 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 406 L C 2.728 179.700 176.870 0.170 0.000 1.076 406 L CA 1.476 56.337 54.840 0.037 0.000 0.749 406 L CB -0.652 41.458 42.059 0.084 0.000 0.893 406 L HN 0.397 nan 8.230 nan 0.000 0.432 407 Q N -0.311 119.595 119.800 0.178 0.000 2.061 407 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 407 Q C 2.332 178.493 176.000 0.268 0.000 0.984 407 Q CA 2.201 58.137 55.803 0.221 0.000 0.846 407 Q CB 0.055 28.887 28.738 0.156 0.000 0.902 407 Q HN 0.419 nan 8.270 nan 0.000 0.421 408 S N 0.913 116.705 115.700 0.154 0.000 2.343 408 S HA -0.139 4.331 4.470 -0.000 0.000 0.219 408 S C 1.795 176.461 174.600 0.110 0.000 1.033 408 S CA 1.023 59.285 58.200 0.103 0.000 1.014 408 S CB -0.525 62.693 63.200 0.030 0.000 0.915 408 S HN 0.433 nan 8.310 nan 0.000 0.435 409 L N 0.288 121.570 121.223 0.098 0.000 2.051 409 L HA -0.190 4.150 4.340 -0.000 0.000 0.214 409 L C 2.031 178.993 176.870 0.153 0.000 1.076 409 L CA 2.136 57.035 54.840 0.098 0.000 0.758 409 L CB -1.210 40.890 42.059 0.069 0.000 0.890 409 L HN 0.627 nan 8.230 nan 0.000 0.433 410 W N 0.569 121.900 121.300 0.051 0.000 2.358 410 W HA -0.103 4.557 4.660 -0.000 0.000 0.303 410 W C 2.275 178.830 176.519 0.060 0.000 1.208 410 W CA 2.162 59.546 57.345 0.066 0.000 1.274 410 W CB -0.639 28.866 29.460 0.075 0.000 1.138 410 W HN 0.186 nan 8.180 nan 0.000 0.515 411 G N 0.084 108.857 108.800 -0.045 0.000 2.394 411 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 411 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 411 G C 1.604 176.360 174.900 -0.240 0.000 1.165 411 G CA 1.263 46.175 45.100 -0.313 0.000 0.784 411 G HN 0.464 nan 8.290 nan 0.000 0.535 412 A N 1.246 124.013 122.820 -0.088 0.000 1.902 412 A HA 0.262 4.582 4.320 -0.000 0.000 0.217 412 A C 2.801 180.380 177.584 -0.009 0.000 1.181 412 A CA 2.290 54.306 52.037 -0.035 0.000 0.623 412 A CB -0.788 18.219 19.000 0.011 0.000 0.818 412 A HN 0.729 nan 8.150 nan 0.000 0.443 413 A N -0.843 121.951 122.820 -0.043 0.000 1.873 413 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 413 A C 2.491 179.998 177.584 -0.129 0.000 1.186 413 A CA 2.142 54.158 52.037 -0.035 0.000 0.616 413 A CB -1.033 17.945 19.000 -0.036 0.000 0.823 413 A HN 0.603 nan 8.150 nan 0.000 0.442 414 S N -0.170 115.329 115.700 -0.336 0.000 2.370 414 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 414 S C 1.924 176.401 174.600 -0.204 0.000 1.033 414 S CA 2.017 59.986 58.200 -0.385 0.000 1.011 414 S CB -0.493 62.221 63.200 -0.810 0.000 0.852 414 S HN 0.642 nan 8.310 nan 0.000 0.457 415 D N -0.027 120.274 120.400 -0.166 0.000 2.081 415 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 415 D C 1.894 178.219 176.300 0.042 0.000 0.986 415 D CA 1.637 55.599 54.000 -0.064 0.000 0.837 415 D CB -0.917 39.848 40.800 -0.060 0.000 0.985 415 D HN 0.450 nan 8.370 nan 0.000 0.448 416 Y N 1.391 121.640 120.300 -0.085 0.000 2.096 416 Y HA -0.249 4.301 4.550 -0.000 0.000 0.278 416 Y C 2.688 178.562 175.900 -0.043 0.000 1.192 416 Y CA 1.899 59.969 58.100 -0.051 0.000 1.143 416 Y CB -1.210 37.228 38.460 -0.036 0.000 0.963 416 Y HN 0.047 nan 8.280 nan 0.000 0.505 417 S N -0.398 115.330 115.700 0.046 0.000 2.359 417 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 417 S C 2.237 176.836 174.600 -0.002 0.000 1.035 417 S CA 1.591 59.757 58.200 -0.057 0.000 1.018 417 S CB -0.185 62.965 63.200 -0.084 0.000 0.876 417 S HN 0.544 nan 8.310 nan 0.000 0.448 418 R N 0.316 120.819 120.500 0.004 0.000 2.073 418 R HA 0.074 4.414 4.340 -0.000 0.000 0.229 418 R C 2.643 178.957 176.300 0.025 0.000 1.120 418 R CA 1.076 57.178 56.100 0.005 0.000 0.967 418 R CB -0.546 29.747 30.300 -0.012 0.000 0.862 418 R HN 0.451 nan 8.270 nan 0.000 0.436 419 A N 1.280 124.129 122.820 0.049 0.000 1.917 419 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 419 A C 2.196 179.822 177.584 0.071 0.000 1.182 419 A CA 1.930 53.998 52.037 0.052 0.000 0.633 419 A CB -0.604 18.428 19.000 0.053 0.000 0.819 419 A HN 0.410 nan 8.150 nan 0.000 0.448 420 A N -0.956 121.943 122.820 0.133 0.000 2.235 420 A HA 0.524 4.844 4.320 -0.000 0.000 0.208 420 A C 1.232 178.845 177.584 0.048 0.000 1.172 420 A CA 0.726 52.837 52.037 0.124 0.000 0.786 420 A CB -0.732 18.391 19.000 0.205 0.000 0.804 420 A HN 1.044 nan 8.150 nan 0.000 0.479 421 A N 1.298 124.133 122.820 0.025 0.000 2.666 421 A HA 0.522 4.842 4.320 -0.000 0.000 0.312 421 A C 0.713 178.292 177.584 -0.008 0.000 1.471 421 A CA 0.340 52.379 52.037 0.004 0.000 1.134 421 A CB -0.823 18.177 19.000 0.000 0.000 1.129 421 A HN 0.558 nan 8.150 nan 0.000 0.539 422 T N -0.976 113.566 114.554 -0.021 0.000 2.905 422 T HA 0.543 4.893 4.350 -0.000 0.000 0.283 422 T C 0.900 175.564 174.700 -0.062 0.000 1.031 422 T CA -0.730 61.343 62.100 -0.045 0.000 1.002 422 T CB 0.638 69.467 68.868 -0.065 0.000 1.200 422 T HN 0.217 nan 8.240 nan 0.000 0.560 423 L N 0.223 121.399 121.223 -0.079 0.000 2.465 423 L HA 0.029 4.369 4.340 -0.000 0.000 0.224 423 L C 2.507 179.301 176.870 -0.126 0.000 1.145 423 L CA 0.792 55.582 54.840 -0.083 0.000 0.834 423 L CB -0.673 41.341 42.059 -0.076 0.000 0.944 423 L HN 0.836 nan 8.230 nan 0.000 0.451 424 T N -1.769 112.670 114.554 -0.193 0.000 2.939 424 T HA 0.024 4.374 4.350 -0.000 0.000 0.254 424 T C 0.689 175.275 174.700 -0.190 0.000 1.041 424 T CA 0.707 62.610 62.100 -0.328 0.000 1.142 424 T CB 0.331 68.840 68.868 -0.598 0.000 0.874 424 T HN 0.133 nan 8.240 nan 0.000 0.452 425 E N 0.649 120.787 120.200 -0.102 0.000 2.451 425 E HA 0.239 4.589 4.350 -0.000 0.000 0.295 425 E C -1.404 175.193 176.600 -0.005 0.000 0.966 425 E CA -0.153 56.239 56.400 -0.013 0.000 0.808 425 E CB 1.582 31.310 29.700 0.048 0.000 1.242 425 E HN 0.154 nan 8.360 nan 0.000 0.412 426 S N 1.256 116.959 115.700 0.005 0.000 3.025 426 S HA 0.279 4.749 4.470 -0.000 0.000 0.251 426 S C 0.295 174.898 174.600 0.005 0.000 0.954 426 S CA -0.232 57.969 58.200 0.002 0.000 1.092 426 S CB 0.690 63.887 63.200 -0.004 0.000 1.079 426 S HN 0.343 nan 8.310 nan 0.000 0.543 427 T N 0.870 115.431 114.554 0.011 0.000 3.330 427 T HA 0.201 4.551 4.350 -0.000 0.000 0.240 427 T C 1.702 176.404 174.700 0.004 0.000 0.988 427 T CA 0.675 62.781 62.100 0.009 0.000 1.253 427 T CB -0.251 68.627 68.868 0.016 0.000 1.163 427 T HN 0.143 nan 8.240 nan 0.000 0.382 428 V N 1.881 121.803 119.914 0.013 0.000 2.283 428 V HA -0.059 4.061 4.120 -0.000 0.000 0.243 428 V C 2.461 178.548 176.094 -0.011 0.000 1.039 428 V CA 1.871 64.175 62.300 0.007 0.000 1.016 428 V CB -0.488 31.349 31.823 0.024 0.000 0.650 428 V HN 0.475 nan 8.190 nan 0.000 0.449 429 E N 0.138 120.337 120.200 -0.003 0.000 2.047 429 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 429 E C -0.194 176.338 176.600 -0.113 0.000 0.987 429 E CA 1.506 57.883 56.400 -0.039 0.000 0.799 429 E CB -0.731 28.983 29.700 0.024 0.000 0.752 429 E HN 0.495 nan 8.360 nan 0.000 0.449 430 P HA -0.100 nan 4.420 nan 0.000 0.216 430 P C 1.349 178.596 177.300 -0.088 0.000 1.153 430 P CA 1.766 64.810 63.100 -0.093 0.000 0.848 430 P CB -0.354 31.322 31.700 -0.041 0.000 0.787 431 G N 0.331 109.100 108.800 -0.053 0.000 2.529 431 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 431 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 431 G C 1.545 176.415 174.900 -0.050 0.000 1.177 431 G CA 0.976 46.053 45.100 -0.038 0.000 0.773 431 G HN 0.226 nan 8.290 nan 0.000 0.573 432 L N -0.061 121.123 121.223 -0.066 0.000 2.046 432 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 432 L C 3.079 179.896 176.870 -0.088 0.000 1.077 432 L CA 0.657 55.456 54.840 -0.068 0.000 0.747 432 L CB -0.449 41.566 42.059 -0.073 0.000 0.896 432 L HN 0.137 nan 8.230 nan 0.000 0.432 433 V N -1.218 118.584 119.914 -0.185 0.000 2.295 433 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 433 V C 2.560 178.589 176.094 -0.107 0.000 1.049 433 V CA 1.974 64.132 62.300 -0.238 0.000 1.024 433 V CB -0.404 31.112 31.823 -0.512 0.000 0.648 433 V HN 0.368 nan 8.190 nan 0.000 0.447 434 S N 0.257 115.908 115.700 -0.082 0.000 2.370 434 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 434 S C 2.232 176.834 174.600 0.003 0.000 1.033 434 S CA 1.534 59.718 58.200 -0.028 0.000 1.011 434 S CB -0.563 62.627 63.200 -0.017 0.000 0.852 434 S HN 0.664 nan 8.310 nan 0.000 0.457 435 A N 0.993 123.810 122.820 -0.005 0.000 1.940 435 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 435 A C 2.318 179.920 177.584 0.030 0.000 1.176 435 A CA 1.606 53.647 52.037 0.006 0.000 0.631 435 A CB -0.857 18.143 19.000 -0.000 0.000 0.814 435 A HN 0.363 nan 8.150 nan 0.000 0.446 436 V N 0.519 120.468 119.914 0.057 0.000 2.295 436 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 436 V C 2.341 178.458 176.094 0.039 0.000 1.049 436 V CA 2.202 64.543 62.300 0.068 0.000 1.024 436 V CB -1.018 30.864 31.823 0.098 0.000 0.648 436 V HN 0.749 nan 8.190 nan 0.000 0.447 437 N N -0.491 118.242 118.700 0.056 0.000 2.188 437 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 437 N C 1.098 176.704 175.510 0.161 0.000 1.018 437 N CA 0.544 53.660 53.050 0.110 0.000 0.858 437 N CB 0.139 38.672 38.487 0.076 0.000 0.989 437 N HN 0.466 nan 8.380 nan 0.000 0.426 441 A N 0.869 123.893 122.820 0.340 0.000 1.972 441 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 441 A C 1.705 179.489 177.584 0.334 0.000 1.169 441 A CA 1.716 53.941 52.037 0.313 0.000 0.635 441 A CB -0.926 18.237 19.000 0.272 0.000 0.810 441 A HN 0.748 nan 8.150 nan 0.000 0.446 442 F N -0.321 119.773 119.950 0.239 0.000 2.186 442 F HA 0.070 4.597 4.527 -0.000 0.000 0.299 442 F C 0.952 176.938 175.800 0.310 0.000 1.090 442 F CA 0.502 58.657 58.000 0.258 0.000 1.307 442 F CB -0.268 38.912 39.000 0.300 0.000 1.019 442 F HN 0.236 nan 8.300 nan 0.000 0.489 446 C N 1.350 120.488 119.300 -0.271 0.000 2.422 446 C HA 0.001 4.461 4.460 -0.000 0.000 0.279 446 C C 2.336 177.113 174.990 -0.355 0.000 1.305 446 C CA 0.761 59.576 59.018 -0.340 0.000 1.757 446 C CB -0.189 27.336 27.740 -0.359 0.000 1.962 446 C HN 0.205 nan 8.230 nan 0.000 0.499 447 K N 0.164 120.406 120.400 -0.263 0.000 2.168 447 K HA 0.223 4.543 4.320 -0.000 0.000 0.201 447 K C 0.466 176.996 176.600 -0.116 0.000 1.049 447 K CA 0.610 56.752 56.287 -0.242 0.000 0.974 447 K CB -0.067 32.379 32.500 -0.090 0.000 0.792 447 K HN 0.407 nan 8.250 nan 0.000 0.463 448 L N 1.529 122.721 121.223 -0.051 0.000 2.322 448 L HA 0.257 4.597 4.340 -0.000 0.000 0.279 448 L C 0.292 177.142 176.870 -0.034 0.000 1.036 448 L CA -0.590 54.239 54.840 -0.019 0.000 0.807 448 L CB 1.804 43.879 42.059 0.026 0.000 1.226 448 L HN -0.107 nan 8.230 nan 0.000 0.433 449 S N 2.008 117.689 115.700 -0.031 0.000 2.593 449 S HA 0.208 4.678 4.470 -0.000 0.000 0.269 449 S C -2.259 172.331 174.600 -0.017 0.000 1.334 449 S CA -0.828 57.356 58.200 -0.026 0.000 1.015 449 S CB 0.443 63.629 63.200 -0.024 0.000 0.912 449 S HN 0.389 nan 8.310 nan 0.000 0.541 450 P HA 0.072 nan 4.420 nan 0.000 0.260 450 P C 0.145 177.438 177.300 -0.011 0.000 1.172 450 P CA 0.604 63.701 63.100 -0.004 0.000 0.760 450 P CB 0.076 31.777 31.700 0.002 0.000 0.773 451 N N -0.264 118.427 118.700 -0.014 0.000 2.900 451 N HA -0.224 4.515 4.740 -0.000 0.000 0.240 451 N C 0.242 175.729 175.510 -0.038 0.000 0.953 451 N CA 1.015 54.050 53.050 -0.025 0.000 0.950 451 N CB -1.435 37.042 38.487 -0.018 0.000 1.102 451 N HN 0.629 nan 8.380 nan 0.000 0.593 452 E N 2.207 122.385 120.200 -0.037 0.000 2.383 452 E HA -0.034 4.316 4.350 -0.000 0.000 0.257 452 E C 0.083 176.639 176.600 -0.073 0.000 1.079 452 E CA -0.217 56.155 56.400 -0.047 0.000 0.934 452 E CB 0.439 30.117 29.700 -0.036 0.000 0.978 452 E HN 0.003 nan 8.360 nan 0.000 0.462 453 R N 2.179 122.624 120.500 -0.093 0.000 2.679 453 R HA 0.153 4.493 4.340 -0.000 0.000 0.268 453 R C -0.131 176.043 176.300 -0.209 0.000 1.044 453 R CA 0.060 56.078 56.100 -0.135 0.000 1.105 453 R CB 0.571 30.798 30.300 -0.122 0.000 0.989 453 R HN 0.509 nan 8.270 nan 0.000 0.447 454 A N 1.350 123.999 122.820 -0.286 0.000 2.310 454 A HA 0.364 4.684 4.320 -0.000 0.000 0.299 454 A C 0.082 177.335 177.584 -0.552 0.000 1.147 454 A CA -0.572 51.122 52.037 -0.572 0.000 0.818 454 A CB 0.566 19.284 19.000 -0.471 0.000 1.096 454 A HN 0.693 nan 8.150 nan 0.000 0.495 455 T N 1.403 115.480 114.554 -0.795 0.000 3.029 455 T HA 0.599 4.949 4.350 -0.000 0.000 0.346 455 T C -2.783 171.807 174.700 -0.184 0.000 1.211 455 T CA -1.727 60.156 62.100 -0.362 0.000 1.009 455 T CB 0.540 69.284 68.868 -0.207 0.000 1.084 455 T HN 0.409 nan 8.240 nan 0.000 0.536 456 P HA 0.439 nan 4.420 nan 0.000 0.281 456 P C -0.839 176.516 177.300 0.092 0.000 1.264 456 P CA -0.531 62.624 63.100 0.092 0.000 0.824 456 P CB 0.776 32.521 31.700 0.075 0.000 1.092 457 D N 0.935 121.418 120.400 0.137 0.000 2.473 457 D HA 0.262 4.902 4.640 -0.000 0.000 0.226 457 D C -1.831 174.550 176.300 0.136 0.000 1.089 457 D CA -2.378 51.697 54.000 0.125 0.000 0.883 457 D CB 0.404 41.285 40.800 0.136 0.000 1.029 457 D HN 0.033 nan 8.370 nan 0.000 0.517 458 P HA 0.045 nan 4.420 nan 0.000 0.230 458 P C 0.813 178.156 177.300 0.071 0.000 1.158 458 P CA 0.873 64.015 63.100 0.070 0.000 0.769 458 P CB 0.144 31.871 31.700 0.046 0.000 0.807 459 D N -1.199 119.258 120.400 0.095 0.000 2.347 459 D HA -0.056 4.584 4.640 -0.000 0.000 0.215 459 D C 0.129 176.526 176.300 0.161 0.000 0.976 459 D CA 0.097 54.157 54.000 0.100 0.000 0.884 459 D CB -0.654 40.200 40.800 0.090 0.000 0.915 459 D HN 0.239 nan 8.370 nan 0.000 0.526 460 F N 0.064 120.023 119.950 0.015 0.000 2.499 460 F HA 0.511 5.038 4.527 -0.000 0.000 0.333 460 F C -0.464 175.344 175.800 0.013 0.000 1.138 460 F CA -1.104 56.903 58.000 0.011 0.000 0.945 460 F CB 1.813 40.818 39.000 0.009 0.000 1.181 460 F HN -0.171 nan 8.300 nan 0.000 0.435 461 K N 6.282 126.345 120.400 -0.561 0.000 2.443 461 K HA 0.607 4.927 4.320 -0.000 0.000 0.252 461 K C -1.419 174.850 176.600 -0.551 0.000 0.933 461 K CA -0.818 55.215 56.287 -0.422 0.000 0.792 461 K CB 1.968 34.360 32.500 -0.180 0.000 1.185 461 K HN 0.495 nan 8.250 nan 0.000 0.425 462 V N 2.030 121.698 119.914 -0.410 0.000 2.775 462 V HA 0.263 4.383 4.120 -0.000 0.000 0.299 462 V C 1.042 177.035 176.094 -0.168 0.000 1.062 462 V CA -0.702 61.426 62.300 -0.285 0.000 1.063 462 V CB 1.100 32.833 31.823 -0.151 0.000 0.994 462 V HN 0.906 nan 8.190 nan 0.000 0.483 463 G N 1.680 110.402 108.800 -0.130 0.000 2.313 463 G HA2 0.120 4.080 3.960 -0.000 0.000 0.250 463 G HA3 0.120 4.080 3.960 -0.000 0.000 0.250 463 G C 0.694 175.557 174.900 -0.061 0.000 1.281 463 G CA -0.200 44.849 45.100 -0.085 0.000 0.917 463 G HN 0.928 nan 8.290 nan 0.000 0.501 464 K N 1.556 121.925 120.400 -0.053 0.000 2.147 464 K HA -0.165 4.154 4.320 -0.000 0.000 0.205 464 K C 2.660 179.237 176.600 -0.038 0.000 1.049 464 K CA 1.758 58.021 56.287 -0.040 0.000 0.936 464 K CB -0.028 32.449 32.500 -0.039 0.000 0.722 464 K HN 0.598 nan 8.250 nan 0.000 0.446 465 S N 0.407 116.082 115.700 -0.042 0.000 2.368 465 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 465 S C 1.831 176.413 174.600 -0.029 0.000 1.029 465 S CA 0.928 59.103 58.200 -0.041 0.000 0.988 465 S CB -0.205 62.970 63.200 -0.042 0.000 0.838 465 S HN 0.163 nan 8.310 nan 0.000 0.462 466 K N 2.050 122.434 120.400 -0.027 0.000 2.032 466 K HA 0.008 4.327 4.320 -0.000 0.000 0.209 466 K C 2.167 178.765 176.600 -0.004 0.000 1.048 466 K CA 1.791 58.068 56.287 -0.017 0.000 0.927 466 K CB -0.838 31.648 32.500 -0.023 0.000 0.712 466 K HN 0.789 nan 8.250 nan 0.000 0.441 467 I N -2.274 118.292 120.570 -0.006 0.000 2.439 467 I HA -0.136 4.034 4.170 -0.000 0.000 0.251 467 I C 1.738 177.877 176.117 0.036 0.000 1.139 467 I CA 1.091 62.398 61.300 0.012 0.000 1.438 467 I CB -0.256 37.747 38.000 0.006 0.000 1.085 467 I HN -0.025 nan 8.210 nan 0.000 0.427 468 L N 0.893 122.127 121.223 0.019 0.000 2.012 468 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 468 L C 2.783 179.684 176.870 0.051 0.000 1.073 468 L CA 1.218 56.074 54.840 0.028 0.000 0.748 468 L CB -0.522 41.507 42.059 -0.050 0.000 0.891 468 L HN 0.170 nan 8.230 nan 0.000 0.431 469 V N 0.035 119.964 119.914 0.026 0.000 2.392 469 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 469 V C 2.582 178.717 176.094 0.069 0.000 1.059 469 V CA 1.956 64.279 62.300 0.038 0.000 1.051 469 V CB -1.331 30.501 31.823 0.015 0.000 0.658 469 V HN 0.601 nan 8.190 nan 0.000 0.455 470 G N 0.028 108.868 108.800 0.067 0.000 2.480 470 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 470 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 470 G C 0.854 175.836 174.900 0.136 0.000 1.200 470 G CA 0.639 45.790 45.100 0.085 0.000 0.782 470 G HN 0.454 nan 8.290 nan 0.000 0.554 474 F N 2.846 122.811 119.950 0.025 0.000 2.126 474 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 474 F C 2.104 177.908 175.800 0.006 0.000 1.096 474 F CA 1.691 59.697 58.000 0.010 0.000 1.255 474 F CB -0.178 38.825 39.000 0.006 0.000 0.997 474 F HN 0.072 nan 8.300 nan 0.000 0.479 475 I N -0.002 120.551 120.570 -0.029 0.000 2.286 475 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 475 I C 2.469 178.507 176.117 -0.132 0.000 1.115 475 I CA 1.258 62.489 61.300 -0.116 0.000 1.392 475 I CB -0.562 37.443 38.000 0.009 0.000 1.065 475 I HN 0.085 nan 8.210 nan 0.000 0.418 476 K N 0.691 121.053 120.400 -0.063 0.000 2.044 476 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 476 K C 1.676 178.215 176.600 -0.101 0.000 1.049 476 K CA 1.938 58.196 56.287 -0.049 0.000 0.927 476 K CB -0.178 32.316 32.500 -0.010 0.000 0.713 476 K HN 0.289 nan 8.250 nan 0.000 0.443 477 D N -0.234 120.071 120.400 -0.158 0.000 2.183 477 D HA -0.117 4.523 4.640 -0.000 0.000 0.203 477 D C 1.809 177.969 176.300 -0.232 0.000 0.969 477 D CA 1.163 55.061 54.000 -0.170 0.000 0.842 477 D CB 0.062 40.772 40.800 -0.150 0.000 0.957 477 D HN 0.199 nan 8.370 nan 0.000 0.484 478 V N -1.873 117.814 119.914 -0.379 0.000 3.307 478 V HA 0.405 4.525 4.120 -0.000 0.000 0.253 478 V C 1.072 177.046 176.094 -0.200 0.000 1.149 478 V CA 0.055 62.149 62.300 -0.343 0.000 1.112 478 V CB -0.630 30.858 31.823 -0.557 0.000 0.777 478 V HN 0.041 nan 8.190 nan 0.000 0.464 479 A N 1.334 124.055 122.820 -0.166 0.000 2.407 479 A HA 0.368 4.687 4.320 -0.000 0.000 0.248 479 A C -0.015 177.530 177.584 -0.065 0.000 1.082 479 A CA -0.175 51.805 52.037 -0.094 0.000 0.785 479 A CB -0.225 18.736 19.000 -0.065 0.000 1.020 479 A HN 0.495 nan 8.150 nan 0.000 0.489 480 D N 2.158 122.531 120.400 -0.044 0.000 2.399 480 D HA 0.203 4.843 4.640 -0.000 0.000 0.241 480 D C -1.543 174.745 176.300 -0.021 0.000 1.133 480 D CA -1.120 52.862 54.000 -0.031 0.000 0.890 480 D CB 0.447 41.233 40.800 -0.023 0.000 1.201 480 D HN 0.215 nan 8.370 nan 0.000 0.432 481 P HA -0.083 nan 4.420 nan 0.000 0.222 481 P C 1.166 178.464 177.300 -0.004 0.000 1.147 481 P CA 0.967 64.062 63.100 -0.008 0.000 0.790 481 P CB 0.300 31.996 31.700 -0.007 0.000 0.780 482 T N -1.951 112.597 114.554 -0.009 0.000 3.081 482 T HA 0.076 4.426 4.350 -0.000 0.000 0.255 482 T C 0.853 175.548 174.700 -0.010 0.000 1.113 482 T CA 0.004 62.098 62.100 -0.010 0.000 1.082 482 T CB -0.552 68.309 68.868 -0.012 0.000 0.939 482 T HN -0.016 nan 8.240 nan 0.000 0.506 483 S N 1.637 117.333 115.700 -0.007 0.000 2.537 483 S HA 0.250 4.720 4.470 -0.000 0.000 0.286 483 S C -0.453 174.152 174.600 0.007 0.000 1.299 483 S CA 0.082 58.280 58.200 -0.003 0.000 1.067 483 S CB 0.056 63.252 63.200 -0.007 0.000 0.864 483 S HN 0.394 nan 8.310 nan 0.000 0.494 484 K N 4.147 124.551 120.400 0.007 0.000 2.482 484 K HA 0.456 4.776 4.320 -0.000 0.000 0.251 484 K C -1.179 175.443 176.600 0.036 0.000 0.936 484 K CA -0.484 55.810 56.287 0.012 0.000 0.791 484 K CB 1.718 34.200 32.500 -0.030 0.000 1.213 484 K HN 0.564 nan 8.250 nan 0.000 0.428 485 I N 3.436 124.053 120.570 0.079 0.000 2.307 485 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 485 I C -0.302 175.940 176.117 0.208 0.000 1.021 485 I CA -0.209 61.170 61.300 0.133 0.000 1.224 485 I CB 0.329 38.420 38.000 0.152 0.000 1.376 485 I HN 0.727 nan 8.210 nan 0.000 0.470 489 N N -0.014 118.761 118.700 0.125 0.000 2.492 489 N HA 0.018 4.758 4.740 -0.000 0.000 0.262 489 N C 0.944 176.525 175.510 0.118 0.000 1.202 489 N CA 0.576 53.681 53.050 0.092 0.000 0.926 489 N CB 0.945 39.482 38.487 0.083 0.000 1.078 489 N HN 0.440 nan 8.380 nan 0.000 0.454 490 T N 2.909 117.512 114.554 0.081 0.000 2.652 490 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 490 T C 1.391 176.143 174.700 0.087 0.000 1.039 490 T CA 1.303 63.452 62.100 0.082 0.000 1.153 490 T CB -0.153 68.741 68.868 0.044 0.000 0.863 490 T HN 0.540 nan 8.240 nan 0.000 0.428 491 K N 1.166 121.603 120.400 0.063 0.000 2.074 491 K HA -0.061 4.259 4.320 -0.000 0.000 0.209 491 K C 2.660 179.317 176.600 0.094 0.000 1.048 491 K CA 1.297 57.619 56.287 0.057 0.000 0.926 491 K CB -0.341 32.178 32.500 0.032 0.000 0.713 491 K HN 0.310 nan 8.250 nan 0.000 0.444 492 A N 1.575 124.473 122.820 0.129 0.000 1.877 492 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 492 A C 1.334 179.099 177.584 0.302 0.000 1.186 492 A CA 0.667 52.825 52.037 0.203 0.000 0.620 492 A CB -0.458 18.677 19.000 0.225 0.000 0.822 492 A HN 0.209 nan 8.150 nan 0.000 0.443 496 H N 1.805 120.817 119.070 -0.098 0.000 2.319 496 H HA 0.035 4.591 4.556 -0.000 0.000 0.297 496 H C 1.347 176.630 175.328 -0.076 0.000 1.097 496 H CA 1.655 57.614 56.048 -0.149 0.000 1.285 496 H CB 0.163 29.784 29.762 -0.234 0.000 1.368 496 H HN 0.133 nan 8.280 nan 0.000 0.495 497 K N -0.134 120.326 120.400 0.100 0.000 2.155 497 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 497 K C 2.090 178.689 176.600 -0.002 0.000 1.052 497 K CA 0.956 57.268 56.287 0.042 0.000 0.948 497 K CB 0.050 32.583 32.500 0.055 0.000 0.728 497 K HN 0.242 nan 8.250 nan 0.000 0.448 498 I N 1.040 121.610 120.570 0.001 0.000 2.163 498 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 498 I C 2.494 178.585 176.117 -0.042 0.000 1.081 498 I CA 1.123 62.413 61.300 -0.017 0.000 1.353 498 I CB -0.327 37.668 38.000 -0.008 0.000 1.054 498 I HN 0.122 nan 8.210 nan 0.000 0.407 499 A N 0.681 123.459 122.820 -0.069 0.000 1.892 499 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 499 A C 2.511 180.056 177.584 -0.066 0.000 1.188 499 A CA 2.162 54.146 52.037 -0.088 0.000 0.631 499 A CB -1.027 17.884 19.000 -0.150 0.000 0.822 499 A HN 0.463 nan 8.150 nan 0.000 0.447 500 A N -0.388 122.400 122.820 -0.054 0.000 1.902 500 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 500 A C 2.149 179.708 177.584 -0.041 0.000 1.181 500 A CA 1.609 53.621 52.037 -0.041 0.000 0.623 500 A CB -0.555 18.430 19.000 -0.024 0.000 0.818 500 A HN 0.519 nan 8.150 nan 0.000 0.443 501 I N -0.813 119.730 120.570 -0.045 0.000 2.286 501 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 501 I C 2.731 178.824 176.117 -0.040 0.000 1.104 501 I CA 1.166 62.438 61.300 -0.047 0.000 1.397 501 I CB -0.411 37.557 38.000 -0.054 0.000 1.072 501 I HN 0.420 nan 8.210 nan 0.000 0.417 502 Q N 0.617 120.393 119.800 -0.039 0.000 2.135 502 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 502 Q C 2.185 178.164 176.000 -0.035 0.000 0.981 502 Q CA 1.478 57.260 55.803 -0.035 0.000 0.856 502 Q CB -0.147 28.569 28.738 -0.037 0.000 0.902 502 Q HN 0.409 nan 8.270 nan 0.000 0.425 503 K N 0.814 121.191 120.400 -0.038 0.000 2.057 503 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 503 K C 2.026 178.608 176.600 -0.030 0.000 1.050 503 K CA 0.749 57.015 56.287 -0.035 0.000 0.935 503 K CB 0.008 32.485 32.500 -0.038 0.000 0.715 503 K HN 0.143 nan 8.250 nan 0.000 0.439 504 L N 0.813 122.017 121.223 -0.032 0.000 2.046 504 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 504 L C 2.282 179.135 176.870 -0.028 0.000 1.077 504 L CA 1.417 56.239 54.840 -0.030 0.000 0.747 504 L CB -0.338 41.700 42.059 -0.034 0.000 0.896 504 L HN 0.278 nan 8.230 nan 0.000 0.432 505 E N -0.310 119.872 120.200 -0.030 0.000 2.110 505 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 505 E C 2.320 178.906 176.600 -0.023 0.000 0.988 505 E CA 0.906 57.290 56.400 -0.027 0.000 0.804 505 E CB -0.021 29.663 29.700 -0.027 0.000 0.745 505 E HN 0.317 nan 8.360 nan 0.000 0.458 506 R N 0.592 121.077 120.500 -0.024 0.000 2.081 506 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 506 R C 1.449 177.738 176.300 -0.018 0.000 1.131 506 R CA 0.971 57.059 56.100 -0.021 0.000 0.960 506 R CB 0.156 30.442 30.300 -0.022 0.000 0.856 506 R HN 0.007 nan 8.270 nan 0.000 0.436 507 S N -0.006 115.683 115.700 -0.019 0.000 2.298 507 S HA 0.143 4.613 4.470 -0.000 0.000 0.245 507 S C 0.348 174.938 174.600 -0.017 0.000 1.230 507 S CA -0.407 57.783 58.200 -0.017 0.000 1.009 507 S CB 0.230 63.420 63.200 -0.016 0.000 1.019 507 S HN 0.300 nan 8.310 nan 0.000 0.459 508 N N 1.433 120.123 118.700 -0.017 0.000 2.642 508 N HA 0.296 5.036 4.740 -0.000 0.000 0.308 508 N C -0.962 174.537 175.510 -0.018 0.000 1.914 508 N CA -0.051 52.989 53.050 -0.017 0.000 0.893 508 N CB 0.241 38.718 38.487 -0.015 0.000 1.322 508 N HN 0.281 nan 8.380 nan 0.000 0.490 509 N N -0.045 118.642 118.700 -0.021 0.000 2.205 509 N HA 0.015 4.755 4.740 -0.000 0.000 0.201 509 N C 0.308 175.803 175.510 -0.025 0.000 1.128 509 N CA 0.033 53.070 53.050 -0.021 0.000 0.867 509 N CB 1.421 39.896 38.487 -0.020 0.000 0.996 509 N HN 0.072 nan 8.380 nan 0.000 0.503 510 V N 2.786 122.683 119.914 -0.028 0.000 2.421 510 V HA 0.231 4.351 4.120 -0.000 0.000 0.271 510 V C -0.426 175.650 176.094 -0.031 0.000 1.031 510 V CA -0.183 62.097 62.300 -0.033 0.000 1.032 510 V CB -0.590 31.212 31.823 -0.035 0.000 1.009 510 V HN 0.465 nan 8.190 nan 0.000 0.477 511 N N 3.470 122.150 118.700 -0.033 0.000 2.972 511 N HA 0.413 5.153 4.740 -0.000 0.000 0.262 511 N C 0.201 175.690 175.510 -0.035 0.000 1.478 511 N CA -0.568 52.463 53.050 -0.031 0.000 0.841 511 N CB 0.905 39.377 38.487 -0.025 0.000 1.512 511 N HN 0.221 nan 8.380 nan 0.000 0.548 512 D N -0.053 120.328 120.400 -0.031 0.000 2.117 512 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 512 D C 0.971 177.251 176.300 -0.035 0.000 0.987 512 D CA 1.458 55.437 54.000 -0.034 0.000 0.829 512 D CB 0.055 40.839 40.800 -0.027 0.000 0.961 512 D HN 0.675 nan 8.370 nan 0.000 0.460 513 E N -0.117 120.066 120.200 -0.029 0.000 2.031 513 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 513 E C 2.014 178.594 176.600 -0.032 0.000 0.994 513 E CA 1.246 57.629 56.400 -0.027 0.000 0.800 513 E CB -0.193 29.494 29.700 -0.022 0.000 0.752 513 E HN 0.092 nan 8.360 nan 0.000 0.447 514 T N 0.500 115.034 114.554 -0.033 0.000 2.951 514 T HA -0.008 4.342 4.350 -0.000 0.000 0.268 514 T C 1.768 176.439 174.700 -0.047 0.000 1.073 514 T CA 0.474 62.553 62.100 -0.035 0.000 1.134 514 T CB -0.002 68.848 68.868 -0.031 0.000 0.884 514 T HN 0.026 nan 8.240 nan 0.000 0.479 515 L N 0.278 121.467 121.223 -0.057 0.000 2.095 515 L HA 0.073 4.413 4.340 -0.000 0.000 0.204 515 L C 2.655 179.469 176.870 -0.095 0.000 1.080 515 L CA 1.125 55.916 54.840 -0.080 0.000 0.759 515 L CB -0.366 41.642 42.059 -0.085 0.000 0.914 515 L HN 0.219 nan 8.230 nan 0.000 0.439 516 E N 0.081 120.237 120.200 -0.074 0.000 2.097 516 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 516 E C 2.253 178.817 176.600 -0.060 0.000 1.000 516 E CA 1.675 58.035 56.400 -0.066 0.000 0.804 516 E CB -0.060 29.613 29.700 -0.045 0.000 0.740 516 E HN 0.198 nan 8.360 nan 0.000 0.454 517 S N -1.137 114.533 115.700 -0.050 0.000 2.383 517 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 517 S C 1.860 176.433 174.600 -0.044 0.000 1.030 517 S CA 1.200 59.376 58.200 -0.040 0.000 1.002 517 S CB -0.171 63.010 63.200 -0.032 0.000 0.829 517 S HN 0.170 nan 8.310 nan 0.000 0.467 518 V N 1.860 121.737 119.914 -0.063 0.000 2.346 518 V HA -0.066 4.054 4.120 -0.000 0.000 0.244 518 V C 2.104 178.137 176.094 -0.101 0.000 1.037 518 V CA 1.290 63.548 62.300 -0.069 0.000 1.029 518 V CB -0.720 31.052 31.823 -0.085 0.000 0.663 518 V HN 0.433 nan 8.190 nan 0.000 0.454 519 L N 1.182 122.299 121.223 -0.176 0.000 2.187 519 L HA -0.152 4.188 4.340 -0.000 0.000 0.213 519 L C 2.414 179.263 176.870 -0.035 0.000 1.100 519 L CA 1.877 56.566 54.840 -0.251 0.000 0.765 519 L CB -0.676 41.187 42.059 -0.328 0.000 0.904 519 L HN 0.577 nan 8.230 nan 0.000 0.437 520 S N -2.409 113.276 115.700 -0.025 0.000 2.535 520 S HA 0.033 4.503 4.470 -0.000 0.000 0.214 520 S C 1.009 175.605 174.600 -0.007 0.000 0.980 520 S CA -0.314 57.886 58.200 0.001 0.000 0.907 520 S CB 0.146 63.335 63.200 -0.017 0.000 0.790 520 S HN 0.232 nan 8.310 nan 0.000 0.510 521 S N 1.218 116.916 115.700 -0.003 0.000 2.576 521 S HA 0.367 4.837 4.470 -0.000 0.000 0.276 521 S C 0.408 175.024 174.600 0.027 0.000 1.339 521 S CA -0.429 57.771 58.200 0.001 0.000 1.039 521 S CB 0.385 63.597 63.200 0.019 0.000 0.902 521 S HN 0.321 nan 8.310 nan 0.000 0.516 522 K N 2.436 122.835 120.400 -0.002 0.000 2.506 522 K HA 0.228 4.548 4.320 -0.000 0.000 0.204 522 K C 0.839 177.560 176.600 0.203 0.000 1.045 522 K CA 0.503 56.834 56.287 0.073 0.000 1.074 522 K CB 0.361 32.810 32.500 -0.085 0.000 0.842 522 K HN 1.008 nan 8.250 nan 0.000 0.514 523 G N 2.450 111.316 108.800 0.109 0.000 2.273 523 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.280 523 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.280 523 G C 0.442 175.510 174.900 0.279 0.000 1.047 523 G CA 0.694 45.851 45.100 0.094 0.000 0.869 523 G HN 0.355 nan 8.290 nan 0.000 0.502 524 E N -0.368 119.892 120.200 0.099 0.000 2.347 524 E HA -0.016 4.334 4.350 -0.000 0.000 0.196 524 E C 1.259 177.929 176.600 0.116 0.000 1.008 524 E CA 0.753 57.172 56.400 0.032 0.000 0.852 524 E CB 0.113 29.643 29.700 -0.285 0.000 0.783 524 E HN 0.725 nan 8.360 nan 0.000 0.505 525 N N 1.129 119.889 118.700 0.101 0.000 2.719 525 N HA 0.004 4.744 4.740 -0.000 0.000 0.243 525 N C 0.470 176.071 175.510 0.153 0.000 1.104 525 N CA -0.260 52.853 53.050 0.104 0.000 0.981 525 N CB 0.228 38.758 38.487 0.071 0.000 1.290 525 N HN -0.039 nan 8.380 nan 0.000 0.513 526 L N 1.574 122.896 121.223 0.166 0.000 2.131 526 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 526 L C 2.130 179.108 176.870 0.181 0.000 1.092 526 L CA 1.201 56.156 54.840 0.193 0.000 0.759 526 L CB -1.319 40.837 42.059 0.162 0.000 0.903 526 L HN 0.545 nan 8.230 nan 0.000 0.435 527 S N -0.542 115.240 115.700 0.137 0.000 2.370 527 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 527 S C 1.925 176.586 174.600 0.102 0.000 1.033 527 S CA 1.313 59.583 58.200 0.118 0.000 1.011 527 S CB -0.016 63.239 63.200 0.091 0.000 0.852 527 S HN 0.454 nan 8.310 nan 0.000 0.457 528 E N -0.446 119.817 120.200 0.104 0.000 2.046 528 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 528 E C 1.918 178.575 176.600 0.095 0.000 0.982 528 E CA 0.844 57.294 56.400 0.084 0.000 0.800 528 E CB -0.214 29.533 29.700 0.079 0.000 0.756 528 E HN 0.630 nan 8.360 nan 0.000 0.449 529 Y N 0.449 120.745 120.300 -0.007 0.000 2.165 529 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 529 Y C 1.825 177.701 175.900 -0.040 0.000 1.155 529 Y CA 1.185 59.249 58.100 -0.061 0.000 1.164 529 Y CB 0.095 38.447 38.460 -0.181 0.000 0.978 529 Y HN 0.093 nan 8.280 nan 0.000 0.513 530 L N -0.108 121.145 121.223 0.049 0.000 2.554 530 L HA -0.045 4.295 4.340 -0.000 0.000 0.226 530 L C 2.535 179.164 176.870 -0.402 0.000 1.137 530 L CA 1.462 56.182 54.840 -0.201 0.000 0.863 530 L CB -0.992 41.047 42.059 -0.034 0.000 0.985 530 L HN 0.388 nan 8.230 nan 0.000 0.451 531 S N -2.066 113.545 115.700 -0.149 0.000 2.428 531 S HA -0.206 4.264 4.470 -0.000 0.000 0.230 531 S C 2.329 176.837 174.600 -0.153 0.000 1.014 531 S CA 1.214 59.358 58.200 -0.093 0.000 0.957 531 S CB -0.944 62.249 63.200 -0.012 0.000 0.784 531 S HN 0.465 nan 8.310 nan 0.000 0.499 532 Y N 1.640 121.815 120.300 -0.209 0.000 2.314 532 Y HA 0.184 4.734 4.550 -0.000 0.000 0.293 532 Y C 2.471 178.192 175.900 -0.297 0.000 1.129 532 Y CA 1.308 59.252 58.100 -0.259 0.000 1.201 532 Y CB -0.918 37.316 38.460 -0.376 0.000 0.999 532 Y HN 0.440 nan 8.280 nan 0.000 0.541 533 K N -1.007 119.166 120.400 -0.378 0.000 2.031 533 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 533 K C 0.335 176.840 176.600 -0.159 0.000 1.049 533 K CA 1.031 57.120 56.287 -0.330 0.000 0.939 533 K CB -0.358 31.889 32.500 -0.422 0.000 0.717 533 K HN 0.693 nan 8.250 nan 0.000 0.438 534 Y N 0.000 120.291 120.300 -0.016 0.000 2.660 534 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 534 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 534 Y CB 0.000 38.463 38.460 0.006 0.000 1.050 534 Y HN 0.000 nan 8.280 nan 0.000 0.758